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 2r8y_1_E 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 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.074 42.059 0.026 0.000 0.961 9 A N 1.687 124.524 122.820 0.028 0.000 2.409 9 A HA 0.662 4.987 4.320 0.007 0.000 0.267 9 A C 0.659 178.266 177.584 0.038 0.000 1.127 9 A CA 0.637 52.694 52.037 0.033 0.000 0.795 9 A CB -0.254 18.758 19.000 0.021 0.000 1.061 9 A HN 1.972 nan 8.150 nan 0.000 0.502 10 T N -1.421 113.168 114.554 0.059 0.000 2.901 10 T HA 0.334 4.688 4.350 0.007 0.000 0.293 10 T C 0.939 175.666 174.700 0.046 0.000 1.084 10 T CA -0.048 62.097 62.100 0.076 0.000 1.008 10 T CB 0.717 69.671 68.868 0.143 0.000 1.170 10 T HN 1.399 nan 8.240 nan 0.000 0.509 11 C N 0.073 119.357 119.300 -0.026 0.000 2.485 11 C HA 0.220 4.685 4.460 0.007 0.000 0.283 11 C C 1.338 176.128 174.990 -0.333 0.000 1.478 11 C CA -0.178 58.720 59.018 -0.200 0.000 1.741 11 C CB -2.471 25.087 27.740 -0.303 0.000 1.675 11 C HN 0.806 nan 8.230 nan 0.000 0.573 12 Y N 1.597 121.930 120.300 0.054 0.000 2.467 12 Y HA 0.498 5.054 4.550 0.009 0.000 0.250 12 Y C 1.487 177.429 175.900 0.070 0.000 1.155 12 Y CA 0.595 58.736 58.100 0.068 0.000 1.249 12 Y CB 0.045 38.568 38.460 0.104 0.000 1.146 12 Y HN 0.597 nan 8.280 nan 0.000 0.524 13 G N -0.066 108.842 108.800 0.180 0.000 2.357 13 G HA2 0.022 3.987 3.960 0.007 0.000 0.643 13 G HA3 0.022 3.987 3.960 0.007 0.000 0.643 13 G C -3.270 171.712 174.900 0.136 0.000 1.358 13 G CA -1.577 43.604 45.100 0.135 0.000 0.986 13 G HN -0.237 nan 8.290 nan 0.000 0.620 14 P HA 0.445 nan 4.420 nan 0.000 0.269 14 P C 0.271 177.642 177.300 0.119 0.000 1.209 14 P CA -0.210 62.944 63.100 0.089 0.000 0.776 14 P CB 1.253 32.992 31.700 0.065 0.000 0.876 15 V N -0.451 119.518 119.914 0.092 0.000 2.864 15 V HA 0.729 4.854 4.120 0.007 0.000 0.314 15 V C 0.057 176.188 176.094 0.062 0.000 1.073 15 V CA -1.031 61.325 62.300 0.093 0.000 0.956 15 V CB 1.593 33.423 31.823 0.012 0.000 1.023 15 V HN 0.605 nan 8.190 nan 0.000 0.435 16 S N 2.438 118.180 115.700 0.070 0.000 2.593 16 S HA 0.549 5.023 4.470 0.007 0.000 0.269 16 S C 1.404 176.022 174.600 0.030 0.000 1.334 16 S CA 0.096 58.326 58.200 0.050 0.000 1.015 16 S CB 1.211 64.447 63.200 0.059 0.000 0.912 16 S HN 1.952 nan 8.310 nan 0.000 0.541 17 A N 1.336 124.171 122.820 0.025 0.000 1.908 17 A HA -0.137 4.187 4.320 0.007 0.000 0.218 17 A C 1.835 179.428 177.584 0.016 0.000 1.181 17 A CA 2.089 54.136 52.037 0.017 0.000 0.627 17 A CB -1.388 17.622 19.000 0.017 0.000 0.818 17 A HN 0.989 nan 8.150 nan 0.000 0.445 18 D N -0.625 119.789 120.400 0.023 0.000 2.117 18 D HA -0.113 4.532 4.640 0.007 0.000 0.197 18 D C 1.793 178.107 176.300 0.023 0.000 0.987 18 D CA 1.469 55.484 54.000 0.026 0.000 0.829 18 D CB -0.113 40.708 40.800 0.034 0.000 0.961 18 D HN 0.149 nan 8.370 nan 0.000 0.460 19 V N 0.197 120.126 119.914 0.024 0.000 2.358 19 V HA -0.217 3.907 4.120 0.007 0.000 0.246 19 V C 2.439 178.511 176.094 -0.036 0.000 1.047 19 V CA 1.695 63.997 62.300 0.003 0.000 1.035 19 V CB -0.477 31.350 31.823 0.007 0.000 0.658 19 V HN 0.260 nan 8.190 nan 0.000 0.452 20 M N 0.593 120.174 119.600 -0.032 0.000 2.117 20 M HA -0.102 4.382 4.480 0.007 0.000 0.262 20 M C 2.044 178.333 176.300 -0.018 0.000 1.065 20 M CA 2.175 57.454 55.300 -0.035 0.000 1.114 20 M CB -0.709 31.879 32.600 -0.019 0.000 1.361 20 M HN 0.282 nan 8.290 nan 0.000 0.408 21 A N -0.482 122.335 122.820 -0.005 0.000 1.898 21 A HA -0.189 4.135 4.320 0.007 0.000 0.216 21 A C 2.158 179.743 177.584 0.002 0.000 1.181 21 A CA 1.903 53.941 52.037 0.001 0.000 0.620 21 A CB -0.599 18.406 19.000 0.007 0.000 0.819 21 A HN 0.558 nan 8.150 nan 0.000 0.442 22 K N -0.243 120.160 120.400 0.005 0.000 2.026 22 K HA -0.078 4.246 4.320 0.007 0.000 0.208 22 K C 2.300 178.901 176.600 0.002 0.000 1.048 22 K CA 1.239 57.532 56.287 0.010 0.000 0.929 22 K CB -0.357 32.155 32.500 0.021 0.000 0.713 22 K HN 0.427 nan 8.250 nan 0.000 0.439 23 A N 1.570 124.380 122.820 -0.016 0.000 1.933 23 A HA -0.218 4.106 4.320 0.007 0.000 0.218 23 A C 2.096 179.673 177.584 -0.013 0.000 1.175 23 A CA 1.482 53.504 52.037 -0.025 0.000 0.628 23 A CB -0.397 18.567 19.000 -0.061 0.000 0.814 23 A HN 0.281 nan 8.150 nan 0.000 0.444 24 E N 0.419 120.613 120.200 -0.010 0.000 2.209 24 E HA -0.204 4.150 4.350 0.007 0.000 0.196 24 E C 1.094 177.695 176.600 0.001 0.000 0.993 24 E CA 1.394 57.791 56.400 -0.004 0.000 0.819 24 E CB -0.273 29.425 29.700 -0.002 0.000 0.745 24 E HN 0.678 nan 8.360 nan 0.000 0.477 25 N N -0.408 118.294 118.700 0.003 0.000 2.336 25 N HA 0.039 4.783 4.740 0.007 0.000 0.189 25 N C -0.309 175.206 175.510 0.009 0.000 1.113 25 N CA -0.133 52.921 53.050 0.006 0.000 0.858 25 N CB 0.363 38.855 38.487 0.009 0.000 0.970 25 N HN 0.033 nan 8.380 nan 0.000 0.471 26 I N 1.147 121.723 120.570 0.009 0.000 2.396 26 I HA 0.104 4.278 4.170 0.007 0.000 0.289 26 I C 1.099 177.223 176.117 0.011 0.000 1.056 26 I CA 0.259 61.568 61.300 0.014 0.000 1.365 26 I CB 1.184 39.194 38.000 0.016 0.000 1.407 26 I HN 0.130 nan 8.210 nan 0.000 0.509 27 R N 4.311 124.817 120.500 0.011 0.000 2.307 27 R HA 0.278 4.622 4.340 0.007 0.000 0.200 27 R C -0.327 175.975 176.300 0.004 0.000 0.893 27 R CA -0.062 56.041 56.100 0.005 0.000 1.042 27 R CB 0.575 30.874 30.300 -0.002 0.000 1.059 27 R HN 0.428 nan 8.270 nan 0.000 0.530 28 L N 0.935 122.165 121.223 0.012 0.000 2.438 28 L HA 0.465 4.809 4.340 0.007 0.000 0.270 28 L C -1.687 175.203 176.870 0.033 0.000 0.972 28 L CA -1.011 53.837 54.840 0.013 0.000 0.831 28 L CB 1.932 43.988 42.059 -0.004 0.000 1.273 28 L HN -0.167 nan 8.230 nan 0.000 0.405 29 L N 6.329 127.567 121.223 0.026 0.000 2.298 29 L HA 0.634 4.978 4.340 0.007 0.000 0.284 29 L C -1.059 175.811 176.870 0.001 0.000 1.013 29 L CA -0.047 54.804 54.840 0.018 0.000 0.824 29 L CB 0.955 43.020 42.059 0.010 0.000 1.221 29 L HN 0.569 nan 8.230 nan 0.000 0.418 30 I N 6.169 126.724 120.570 -0.024 0.000 2.359 30 I HA 0.388 4.562 4.170 0.007 0.000 0.294 30 I C -0.656 175.260 176.117 -0.334 0.000 0.987 30 I CA -0.532 60.705 61.300 -0.106 0.000 1.225 30 I CB 1.318 39.317 38.000 -0.002 0.000 1.366 30 I HN 0.477 nan 8.210 nan 0.000 0.466 31 L N 4.865 125.933 121.223 -0.258 0.000 2.365 31 L HA 0.462 4.806 4.340 0.007 0.000 0.273 31 L C -0.570 176.169 176.870 -0.218 0.000 1.000 31 L CA -0.782 53.904 54.840 -0.257 0.000 0.819 31 L CB 2.092 44.097 42.059 -0.090 0.000 1.284 31 L HN 0.481 nan 8.230 nan 0.000 0.418 32 D N 0.633 120.906 120.400 -0.212 0.000 2.313 32 D HA 0.281 4.926 4.640 0.007 0.000 0.247 32 D C 0.459 176.777 176.300 0.030 0.000 1.094 32 D CA -0.303 53.669 54.000 -0.047 0.000 0.925 32 D CB 1.986 42.791 40.800 0.009 0.000 1.188 32 D HN 0.175 nan 8.370 nan 0.000 0.430 33 V N 1.435 121.396 119.914 0.078 0.000 2.326 33 V HA -0.022 4.102 4.120 0.007 0.000 0.237 33 V C 0.325 176.464 176.094 0.075 0.000 1.044 33 V CA 0.813 63.191 62.300 0.129 0.000 1.035 33 V CB -0.402 31.526 31.823 0.175 0.000 0.675 33 V HN 0.604 nan 8.190 nan 0.000 0.470 34 D N 0.857 121.289 120.400 0.053 0.000 2.434 34 D HA 0.312 4.956 4.640 0.007 0.000 0.252 34 D C 1.205 177.522 176.300 0.028 0.000 1.185 34 D CA 1.390 55.404 54.000 0.023 0.000 0.886 34 D CB 0.706 41.522 40.800 0.026 0.000 1.148 34 D HN 0.578 nan 8.370 nan 0.000 0.483 35 G N 1.291 110.099 108.800 0.013 0.000 2.184 35 G HA2 -0.303 3.662 3.960 0.007 0.000 0.264 35 G HA3 -0.303 3.662 3.960 0.007 0.000 0.264 35 G C 0.837 175.755 174.900 0.030 0.000 0.975 35 G CA 0.476 45.588 45.100 0.020 0.000 0.642 35 G HN 0.468 nan 8.290 nan 0.000 0.536 36 V N -0.463 119.473 119.914 0.037 0.000 3.264 36 V HA 0.317 4.442 4.120 0.007 0.000 0.217 36 V C 2.426 178.554 176.094 0.056 0.000 1.236 36 V CA 1.154 63.479 62.300 0.041 0.000 1.287 36 V CB -0.306 31.536 31.823 0.031 0.000 1.241 36 V HN 0.189 nan 8.190 nan 0.000 0.518 37 L N 1.132 122.409 121.223 0.090 0.000 2.240 37 L HA 0.085 4.430 4.340 0.007 0.000 0.211 37 L C 1.348 178.284 176.870 0.110 0.000 1.106 37 L CA 0.988 55.928 54.840 0.167 0.000 0.793 37 L CB -0.088 42.157 42.059 0.310 0.000 0.927 37 L HN 0.510 nan 8.230 nan 0.000 0.446 38 S N -1.732 113.967 115.700 -0.002 0.000 2.739 38 S HA 0.157 4.632 4.470 0.007 0.000 0.306 38 S C 0.428 175.007 174.600 -0.035 0.000 1.115 38 S CA -0.448 57.687 58.200 -0.107 0.000 0.985 38 S CB 1.394 64.468 63.200 -0.210 0.000 1.133 38 S HN 0.244 nan 8.310 nan 0.000 0.541 39 D N -1.008 119.373 120.400 -0.032 0.000 2.324 39 D HA 0.178 4.823 4.640 0.007 0.000 0.235 39 D C 1.317 177.613 176.300 -0.007 0.000 1.095 39 D CA 0.610 54.608 54.000 -0.003 0.000 0.871 39 D CB -0.729 40.081 40.800 0.016 0.000 0.906 39 D HN 1.268 nan 8.370 nan 0.000 0.522 40 G N -0.005 108.784 108.800 -0.017 0.000 2.176 40 G HA2 -0.248 3.717 3.960 0.007 0.000 0.253 40 G HA3 -0.248 3.717 3.960 0.007 0.000 0.253 40 G C 0.086 174.965 174.900 -0.035 0.000 0.979 40 G CA 0.347 45.438 45.100 -0.016 0.000 0.641 40 G HN 0.417 nan 8.290 nan 0.000 0.530 41 L N 0.787 121.983 121.223 -0.044 0.000 2.344 41 L HA 0.720 5.064 4.340 0.007 0.000 0.272 41 L C 0.211 177.029 176.870 -0.087 0.000 1.035 41 L CA -1.307 53.467 54.840 -0.110 0.000 0.807 41 L CB 1.316 43.250 42.059 -0.208 0.000 1.237 41 L HN -0.092 nan 8.230 nan 0.000 0.442 42 I N 1.576 122.059 120.570 -0.146 0.000 2.418 42 I HA 0.288 4.463 4.170 0.007 0.000 0.287 42 I C -0.689 175.344 176.117 -0.140 0.000 1.008 42 I CA -0.622 60.642 61.300 -0.060 0.000 1.104 42 I CB 1.357 39.339 38.000 -0.029 0.000 1.264 42 I HN 0.366 nan 8.210 nan 0.000 0.438 43 Y N 6.360 126.643 120.300 -0.028 0.000 2.327 43 Y HA 0.546 5.100 4.550 0.006 0.000 0.336 43 Y C 0.368 176.262 175.900 -0.010 0.000 1.035 43 Y CA -0.211 57.878 58.100 -0.019 0.000 1.165 43 Y CB 1.341 39.788 38.460 -0.021 0.000 1.181 43 Y HN 0.407 nan 8.280 nan 0.000 0.494 44 M N 2.586 122.241 119.600 0.093 0.000 2.464 44 M HA 0.627 5.111 4.480 0.007 0.000 0.308 44 M C 0.117 176.452 176.300 0.058 0.000 1.127 44 M CA -0.592 54.744 55.300 0.060 0.000 0.913 44 M CB 2.457 35.071 32.600 0.022 0.000 1.689 44 M HN 0.795 nan 8.290 nan 0.000 0.445 45 G N 0.423 109.252 108.800 0.049 0.000 2.568 45 G HA2 0.353 4.317 3.960 0.007 0.000 0.313 45 G HA3 0.353 4.317 3.960 0.007 0.000 0.313 45 G C 0.095 175.011 174.900 0.027 0.000 1.227 45 G CA -0.585 44.539 45.100 0.040 0.000 0.979 45 G HN 0.725 nan 8.290 nan 0.000 0.486 46 N N -0.263 118.451 118.700 0.023 0.000 2.309 46 N HA -0.090 4.655 4.740 0.007 0.000 0.182 46 N C 1.172 176.691 175.510 0.016 0.000 1.018 46 N CA 0.788 53.848 53.050 0.017 0.000 0.876 46 N CB 0.043 38.538 38.487 0.014 0.000 0.972 46 N HN 0.558 nan 8.380 nan 0.000 0.434 47 N N -0.325 118.386 118.700 0.017 0.000 2.295 47 N HA 0.201 4.946 4.740 0.007 0.000 0.221 47 N C 0.660 176.180 175.510 0.018 0.000 1.129 47 N CA 0.231 53.290 53.050 0.016 0.000 0.836 47 N CB 0.615 39.111 38.487 0.015 0.000 1.040 47 N HN 0.125 nan 8.380 nan 0.000 0.494 48 G N 0.807 109.620 108.800 0.020 0.000 2.148 48 G HA2 -0.310 3.654 3.960 0.007 0.000 0.254 48 G HA3 -0.310 3.654 3.960 0.007 0.000 0.254 48 G C -0.252 174.665 174.900 0.027 0.000 0.981 48 G CA -0.186 44.928 45.100 0.022 0.000 0.670 48 G HN 0.375 nan 8.290 nan 0.000 0.528 49 E N 0.524 120.742 120.200 0.030 0.000 2.442 49 E HA 0.442 4.796 4.350 0.007 0.000 0.262 49 E C 0.404 177.032 176.600 0.047 0.000 1.004 49 E CA 0.555 56.977 56.400 0.036 0.000 0.928 49 E CB 0.740 30.462 29.700 0.036 0.000 0.937 49 E HN 0.501 nan 8.360 nan 0.000 0.446 50 E N 2.612 122.842 120.200 0.051 0.000 2.263 50 E HA 0.394 4.749 4.350 0.007 0.000 0.268 50 E C -1.599 175.042 176.600 0.070 0.000 0.884 50 E CA -0.653 55.786 56.400 0.066 0.000 0.766 50 E CB 0.760 30.494 29.700 0.056 0.000 1.196 50 E HN 0.274 nan 8.360 nan 0.000 0.416 51 L N 3.100 124.381 121.223 0.097 0.000 2.354 51 L HA 0.620 4.965 4.340 0.007 0.000 0.264 51 L C -0.376 176.549 176.870 0.092 0.000 1.008 51 L CA -0.642 54.231 54.840 0.056 0.000 0.819 51 L CB 2.062 44.098 42.059 -0.038 0.000 1.339 51 L HN 0.405 nan 8.230 nan 0.000 0.420 52 K N 0.467 120.859 120.400 -0.014 0.000 2.482 52 K HA 0.905 5.230 4.320 0.007 0.000 0.257 52 K C -1.575 174.853 176.600 -0.287 0.000 0.969 52 K CA -0.871 55.348 56.287 -0.113 0.000 0.842 52 K CB 2.486 34.843 32.500 -0.239 0.000 1.359 52 K HN 0.684 nan 8.250 nan 0.000 0.441 53 A N 2.658 125.275 122.820 -0.339 0.000 2.303 53 A HA 0.695 5.019 4.320 0.007 0.000 0.320 53 A C -1.249 176.064 177.584 -0.453 0.000 1.192 53 A CA -0.519 51.346 52.037 -0.287 0.000 0.821 53 A CB 0.085 19.009 19.000 -0.127 0.000 1.188 53 A HN 0.514 nan 8.150 nan 0.000 0.492 54 F N 0.695 120.656 119.950 0.019 0.000 2.497 54 F HA 0.469 4.998 4.527 0.003 0.000 0.331 54 F C 0.603 176.417 175.800 0.024 0.000 1.060 54 F CA -0.600 57.415 58.000 0.025 0.000 0.989 54 F CB 1.905 40.918 39.000 0.022 0.000 1.245 54 F HN 0.659 nan 8.300 nan 0.000 0.486 55 N N -0.238 118.600 118.700 0.230 0.000 2.392 55 N HA 0.355 5.100 4.740 0.007 0.000 0.283 55 N C 0.705 176.294 175.510 0.132 0.000 1.003 55 N CA -0.588 52.545 53.050 0.139 0.000 0.892 55 N CB 1.680 40.231 38.487 0.107 0.000 1.193 55 N HN 0.526 nan 8.380 nan 0.000 0.487 56 V N 2.197 122.173 119.914 0.103 0.000 2.469 56 V HA -0.184 3.941 4.120 0.007 0.000 0.251 56 V C 2.195 178.355 176.094 0.110 0.000 1.064 56 V CA 1.500 63.856 62.300 0.094 0.000 1.066 56 V CB -0.683 31.183 31.823 0.072 0.000 0.667 56 V HN 0.735 nan 8.190 nan 0.000 0.461 57 R N 0.427 120.986 120.500 0.098 0.000 2.096 57 R HA -0.171 4.173 4.340 0.007 0.000 0.235 57 R C 2.048 178.438 176.300 0.150 0.000 1.127 57 R CA 2.068 58.233 56.100 0.108 0.000 0.968 57 R CB -0.430 29.919 30.300 0.083 0.000 0.861 57 R HN 0.587 nan 8.270 nan 0.000 0.440 58 D N -0.585 119.892 120.400 0.128 0.000 2.144 58 D HA -0.084 4.560 4.640 0.007 0.000 0.200 58 D C 1.733 178.098 176.300 0.107 0.000 0.978 58 D CA 1.485 55.555 54.000 0.118 0.000 0.833 58 D CB -0.505 40.363 40.800 0.113 0.000 0.961 58 D HN 0.489 nan 8.370 nan 0.000 0.470 59 G N -0.073 108.789 108.800 0.103 0.000 2.446 59 G HA2 -0.335 3.629 3.960 0.007 0.000 0.217 59 G HA3 -0.335 3.629 3.960 0.007 0.000 0.217 59 G C 1.621 176.572 174.900 0.086 0.000 1.168 59 G CA 0.782 45.923 45.100 0.068 0.000 0.771 59 G HN 0.298 nan 8.290 nan 0.000 0.551 60 Y N 1.814 122.127 120.300 0.023 0.000 2.128 60 Y HA -0.111 4.443 4.550 0.007 0.000 0.284 60 Y C 2.844 178.760 175.900 0.026 0.000 1.154 60 Y CA 1.904 60.018 58.100 0.023 0.000 1.149 60 Y CB -0.479 38.000 38.460 0.031 0.000 0.976 60 Y HN 0.147 nan 8.280 nan 0.000 0.505 61 G N 0.123 109.032 108.800 0.183 0.000 2.418 61 G HA2 -0.264 3.701 3.960 0.007 0.000 0.217 61 G HA3 -0.264 3.701 3.960 0.007 0.000 0.217 61 G C 1.705 176.608 174.900 0.006 0.000 1.158 61 G CA 1.331 46.493 45.100 0.104 0.000 0.771 61 G HN 0.497 nan 8.290 nan 0.000 0.545 62 I N 0.077 120.650 120.570 0.005 0.000 2.226 62 I HA -0.136 4.038 4.170 0.007 0.000 0.245 62 I C 2.989 179.073 176.117 -0.055 0.000 1.100 62 I CA 0.741 62.031 61.300 -0.018 0.000 1.374 62 I CB -0.114 37.878 38.000 -0.013 0.000 1.057 62 I HN 0.003 nan 8.210 nan 0.000 0.413 63 R N 0.220 120.663 120.500 -0.095 0.000 2.081 63 R HA -0.132 4.213 4.340 0.007 0.000 0.235 63 R C 2.364 178.562 176.300 -0.170 0.000 1.131 63 R CA 1.389 57.407 56.100 -0.136 0.000 0.960 63 R CB -1.378 28.817 30.300 -0.174 0.000 0.856 63 R HN 0.417 nan 8.270 nan 0.000 0.436 64 C N 0.288 119.446 119.300 -0.236 0.000 2.432 64 C HA -0.066 4.399 4.460 0.007 0.000 0.277 64 C C 2.913 177.852 174.990 -0.085 0.000 1.249 64 C CA 0.788 59.695 59.018 -0.186 0.000 1.725 64 C CB -1.138 26.494 27.740 -0.179 0.000 2.028 64 C HN 0.559 nan 8.230 nan 0.000 0.477 65 A N 0.392 123.179 122.820 -0.055 0.000 1.858 65 A HA -0.135 4.189 4.320 0.007 0.000 0.216 65 A C 2.099 179.670 177.584 -0.022 0.000 1.190 65 A CA 1.592 53.615 52.037 -0.024 0.000 0.617 65 A CB -0.756 18.239 19.000 -0.008 0.000 0.827 65 A HN 0.610 nan 8.150 nan 0.000 0.443 66 L N -0.005 121.201 121.223 -0.028 0.000 2.187 66 L HA -0.144 4.201 4.340 0.007 0.000 0.213 66 L C 2.400 179.256 176.870 -0.024 0.000 1.100 66 L CA 1.678 56.507 54.840 -0.019 0.000 0.765 66 L CB -0.582 41.462 42.059 -0.024 0.000 0.904 66 L HN 0.665 nan 8.230 nan 0.000 0.437 67 T N -6.173 108.356 114.554 -0.041 0.000 3.163 67 T HA 0.128 4.482 4.350 0.007 0.000 0.252 67 T C 0.961 175.643 174.700 -0.030 0.000 1.056 67 T CA -0.018 62.059 62.100 -0.039 0.000 0.947 67 T CB 0.308 69.143 68.868 -0.056 0.000 1.016 67 T HN 0.047 nan 8.240 nan 0.000 0.554 68 S N 1.747 117.433 115.700 -0.023 0.000 2.809 68 S HA 0.295 4.769 4.470 0.007 0.000 0.248 68 S C -0.092 174.504 174.600 -0.007 0.000 1.071 68 S CA -0.419 57.772 58.200 -0.015 0.000 1.059 68 S CB -0.080 63.110 63.200 -0.016 0.000 0.923 68 S HN 0.548 nan 8.310 nan 0.000 0.516 69 D N 1.515 121.912 120.400 -0.004 0.000 2.800 69 D HA -0.179 4.465 4.640 0.007 0.000 0.232 69 D C -0.689 175.613 176.300 0.004 0.000 1.137 69 D CA 0.696 54.697 54.000 0.001 0.000 0.718 69 D CB -1.458 39.342 40.800 0.001 0.000 1.084 69 D HN 0.538 nan 8.370 nan 0.000 0.432 70 I N 0.646 121.219 120.570 0.005 0.000 2.410 70 I HA 0.230 4.405 4.170 0.007 0.000 0.286 70 I C 0.673 176.801 176.117 0.018 0.000 1.009 70 I CA -1.006 60.299 61.300 0.009 0.000 1.111 70 I CB 1.604 39.608 38.000 0.006 0.000 1.262 70 I HN -0.125 nan 8.210 nan 0.000 0.443 71 E N 4.686 124.900 120.200 0.024 0.000 2.373 71 E HA 0.390 4.744 4.350 0.007 0.000 0.263 71 E C -0.866 175.763 176.600 0.048 0.000 1.073 71 E CA -0.170 56.259 56.400 0.049 0.000 0.894 71 E CB 2.165 31.884 29.700 0.031 0.000 1.008 71 E HN 0.227 nan 8.360 nan 0.000 0.420 72 V N 1.362 121.327 119.914 0.085 0.000 2.588 72 V HA 0.639 4.763 4.120 0.007 0.000 0.304 72 V C -0.277 175.889 176.094 0.120 0.000 1.042 72 V CA -0.735 61.605 62.300 0.068 0.000 0.877 72 V CB 1.654 33.500 31.823 0.038 0.000 0.996 72 V HN 0.741 nan 8.190 nan 0.000 0.425 73 A N 5.434 128.309 122.820 0.092 0.000 2.413 73 A HA 0.973 5.298 4.320 0.007 0.000 0.307 73 A C -1.096 176.541 177.584 0.088 0.000 1.087 73 A CA -0.633 51.487 52.037 0.140 0.000 0.750 73 A CB 1.483 20.572 19.000 0.149 0.000 1.296 73 A HN 0.734 nan 8.150 nan 0.000 0.423 74 I N 1.275 121.920 120.570 0.124 0.000 2.545 74 I HA 0.432 4.606 4.170 0.007 0.000 0.292 74 I C -1.112 175.099 176.117 0.156 0.000 1.040 74 I CA -0.374 60.981 61.300 0.092 0.000 1.068 74 I CB 2.021 40.066 38.000 0.073 0.000 1.251 74 I HN 0.486 nan 8.210 nan 0.000 0.424 75 I N 4.636 125.280 120.570 0.123 0.000 2.418 75 I HA 0.400 4.575 4.170 0.007 0.000 0.287 75 I C -0.107 176.088 176.117 0.130 0.000 1.008 75 I CA -0.201 61.194 61.300 0.158 0.000 1.104 75 I CB 2.092 40.176 38.000 0.140 0.000 1.264 75 I HN 0.480 nan 8.210 nan 0.000 0.438 76 T N 2.813 117.448 114.554 0.136 0.000 2.907 76 T HA 0.494 4.848 4.350 0.007 0.000 0.290 76 T C 0.921 175.682 174.700 0.101 0.000 1.066 76 T CA -0.282 61.885 62.100 0.111 0.000 1.012 76 T CB 1.763 70.695 68.868 0.106 0.000 1.184 76 T HN 0.725 nan 8.240 nan 0.000 0.522 77 G N 0.827 109.676 108.800 0.083 0.000 2.880 77 G HA2 0.235 4.199 3.960 0.007 0.000 0.209 77 G HA3 0.235 4.199 3.960 0.007 0.000 0.209 77 G C 0.420 175.358 174.900 0.062 0.000 1.157 77 G CA 0.083 45.224 45.100 0.069 0.000 0.779 77 G HN 0.665 nan 8.290 nan 0.000 0.539 78 R N -0.259 120.281 120.500 0.065 0.000 2.560 78 R HA 0.275 4.619 4.340 0.007 0.000 0.267 78 R C -0.989 175.346 176.300 0.058 0.000 1.150 78 R CA -0.765 55.368 56.100 0.055 0.000 0.997 78 R CB 0.964 31.293 30.300 0.048 0.000 1.250 78 R HN 0.024 nan 8.270 nan 0.000 0.433 79 K N 2.942 123.373 120.400 0.050 0.000 2.451 79 K HA 0.427 4.751 4.320 0.007 0.000 0.280 79 K C -1.307 175.321 176.600 0.047 0.000 1.020 79 K CA 0.445 56.759 56.287 0.046 0.000 1.008 79 K CB 0.856 33.377 32.500 0.035 0.000 0.917 79 K HN 0.607 nan 8.250 nan 0.000 0.478 80 A N 4.204 127.056 122.820 0.052 0.000 2.465 80 A HA 0.214 4.538 4.320 0.007 0.000 0.292 80 A C 0.016 177.634 177.584 0.056 0.000 1.041 80 A CA -0.833 51.239 52.037 0.058 0.000 0.718 80 A CB 1.505 20.550 19.000 0.075 0.000 1.266 80 A HN 0.853 nan 8.150 nan 0.000 0.403 81 K N 2.014 122.441 120.400 0.046 0.000 2.147 81 K HA -0.155 4.169 4.320 0.007 0.000 0.205 81 K C 1.626 178.257 176.600 0.051 0.000 1.049 81 K CA 2.525 58.834 56.287 0.038 0.000 0.936 81 K CB -0.609 31.908 32.500 0.029 0.000 0.722 81 K HN 0.915 nan 8.250 nan 0.000 0.446 82 L N -1.712 119.559 121.223 0.081 0.000 2.083 82 L HA -0.062 4.282 4.340 0.007 0.000 0.209 82 L C 1.849 178.806 176.870 0.144 0.000 1.083 82 L CA 1.446 56.361 54.840 0.125 0.000 0.752 82 L CB -1.030 41.126 42.059 0.162 0.000 0.899 82 L HN -0.085 nan 8.230 nan 0.000 0.433 83 V N 0.331 120.330 119.914 0.143 0.000 2.358 83 V HA -0.191 3.933 4.120 0.007 0.000 0.246 83 V C 2.674 178.769 176.094 0.002 0.000 1.047 83 V CA 1.964 64.331 62.300 0.111 0.000 1.035 83 V CB -0.741 31.165 31.823 0.139 0.000 0.658 83 V HN 0.520 nan 8.190 nan 0.000 0.452 84 E N 0.166 120.373 120.200 0.012 0.000 2.058 84 E HA -0.259 4.095 4.350 0.007 0.000 0.194 84 E C 1.986 178.562 176.600 -0.040 0.000 0.997 84 E CA 1.631 58.021 56.400 -0.017 0.000 0.801 84 E CB -0.252 29.444 29.700 -0.007 0.000 0.746 84 E HN 0.575 nan 8.360 nan 0.000 0.450 85 D N 0.134 120.517 120.400 -0.027 0.000 2.123 85 D HA -0.159 4.485 4.640 0.007 0.000 0.196 85 D C 1.971 178.215 176.300 -0.094 0.000 0.992 85 D CA 0.933 54.909 54.000 -0.040 0.000 0.833 85 D CB -0.158 40.637 40.800 -0.007 0.000 0.954 85 D HN -0.059 nan 8.370 nan 0.000 0.455 86 R N 0.646 121.046 120.500 -0.165 0.000 2.073 86 R HA -0.049 4.296 4.340 0.007 0.000 0.234 86 R C 2.203 178.343 176.300 -0.267 0.000 1.134 86 R CA 1.207 57.093 56.100 -0.357 0.000 0.952 86 R CB -1.065 28.697 30.300 -0.896 0.000 0.850 86 R HN 0.191 nan 8.270 nan 0.000 0.433 87 C N -0.119 119.065 119.300 -0.193 0.000 2.429 87 C HA 0.012 4.476 4.460 0.007 0.000 0.277 87 C C 2.754 177.683 174.990 -0.102 0.000 1.262 87 C CA 0.765 59.706 59.018 -0.129 0.000 1.733 87 C CB -1.315 26.374 27.740 -0.085 0.000 2.010 87 C HN 0.654 nan 8.230 nan 0.000 0.483 88 A N 0.351 123.118 122.820 -0.089 0.000 1.908 88 A HA -0.205 4.120 4.320 0.007 0.000 0.218 88 A C 2.188 179.730 177.584 -0.070 0.000 1.181 88 A CA 2.591 54.585 52.037 -0.071 0.000 0.627 88 A CB -1.180 17.787 19.000 -0.056 0.000 0.818 88 A HN 0.567 nan 8.150 nan 0.000 0.445 89 T N 0.271 114.776 114.554 -0.082 0.000 2.720 89 T HA -0.084 4.270 4.350 0.007 0.000 0.268 89 T C 1.522 176.181 174.700 -0.069 0.000 1.037 89 T CA 1.577 63.635 62.100 -0.071 0.000 1.144 89 T CB -0.295 68.524 68.868 -0.081 0.000 0.864 89 T HN 0.375 nan 8.240 nan 0.000 0.444 90 L N 0.010 121.181 121.223 -0.087 0.000 2.607 90 L HA 0.320 4.664 4.340 0.007 0.000 0.228 90 L C 1.720 178.551 176.870 -0.064 0.000 1.123 90 L CA 0.147 54.942 54.840 -0.075 0.000 0.890 90 L CB -0.207 41.798 42.059 -0.089 0.000 1.103 90 L HN 0.455 nan 8.230 nan 0.000 0.468 91 G N 1.434 110.195 108.800 -0.065 0.000 2.176 91 G HA2 -0.285 3.680 3.960 0.007 0.000 0.252 91 G HA3 -0.285 3.680 3.960 0.007 0.000 0.252 91 G C 0.141 175.004 174.900 -0.062 0.000 1.024 91 G CA -0.154 44.910 45.100 -0.061 0.000 0.755 91 G HN 0.308 nan 8.290 nan 0.000 0.507 92 I N 1.244 121.775 120.570 -0.064 0.000 2.416 92 I HA 0.322 4.496 4.170 0.007 0.000 0.288 92 I C 1.652 177.716 176.117 -0.089 0.000 1.051 92 I CA 0.603 61.872 61.300 -0.052 0.000 1.375 92 I CB 1.287 39.266 38.000 -0.036 0.000 1.407 92 I HN 0.272 nan 8.210 nan 0.000 0.516 93 T N 0.124 114.584 114.554 -0.157 0.000 3.040 93 T HA 0.200 4.554 4.350 0.007 0.000 0.266 93 T C 0.283 174.743 174.700 -0.401 0.000 1.005 93 T CA -0.117 61.812 62.100 -0.286 0.000 0.906 93 T CB -0.243 68.407 68.868 -0.363 0.000 1.082 93 T HN 0.513 nan 8.240 nan 0.000 0.531 94 H N 1.015 120.087 119.070 0.004 0.000 2.673 94 H HA 0.686 5.244 4.556 0.003 0.000 0.293 94 H C -1.232 174.136 175.328 0.065 0.000 1.065 94 H CA -0.807 55.264 56.048 0.037 0.000 1.236 94 H CB 1.328 31.145 29.762 0.091 0.000 1.389 94 H HN 0.126 nan 8.280 nan 0.000 0.481 95 L N 3.913 125.189 121.223 0.089 0.000 2.482 95 L HA 0.377 4.722 4.340 0.007 0.000 0.269 95 L C -1.996 174.882 176.870 0.013 0.000 0.967 95 L CA -0.659 54.236 54.840 0.091 0.000 0.851 95 L CB 0.677 42.748 42.059 0.021 0.000 1.242 95 L HN 0.448 nan 8.230 nan 0.000 0.404 96 Y N 3.870 124.209 120.300 0.065 0.000 2.331 96 Y HA 0.637 5.224 4.550 0.062 0.000 0.338 96 Y C 0.198 176.132 175.900 0.057 0.000 0.976 96 Y CA -0.267 57.870 58.100 0.061 0.000 1.137 96 Y CB 1.592 40.096 38.460 0.072 0.000 1.172 96 Y HN 0.522 nan 8.280 nan 0.000 0.478 97 Q N 0.798 120.687 119.800 0.148 0.000 2.416 97 Q HA 0.513 4.858 4.340 0.007 0.000 0.279 97 Q C 0.350 176.410 176.000 0.100 0.000 1.101 97 Q CA -0.498 55.371 55.803 0.110 0.000 0.830 97 Q CB 2.258 31.037 28.738 0.068 0.000 1.402 97 Q HN 0.954 nan 8.270 nan 0.000 0.445 98 G N 1.512 110.362 108.800 0.083 0.000 2.246 98 G HA2 -0.254 3.711 3.960 0.007 0.000 0.273 98 G HA3 -0.254 3.711 3.960 0.007 0.000 0.273 98 G C -0.226 174.720 174.900 0.077 0.000 1.055 98 G CA 0.282 45.423 45.100 0.069 0.000 0.851 98 G HN 0.335 nan 8.290 nan 0.000 0.500 99 Q N 0.044 119.897 119.800 0.088 0.000 2.571 99 Q HA 0.689 5.033 4.340 0.007 0.000 0.243 99 Q C 1.215 177.257 176.000 0.069 0.000 1.055 99 Q CA 0.123 55.981 55.803 0.092 0.000 0.815 99 Q CB 0.889 29.704 28.738 0.128 0.000 1.151 99 Q HN 0.152 nan 8.270 nan 0.000 0.519 100 S N 1.918 117.650 115.700 0.053 0.000 2.371 100 S HA -0.032 4.442 4.470 0.007 0.000 0.224 100 S C 0.705 175.324 174.600 0.031 0.000 1.029 100 S CA 0.592 58.816 58.200 0.040 0.000 0.978 100 S CB 0.079 63.297 63.200 0.031 0.000 0.833 100 S HN 0.607 nan 8.310 nan 0.000 0.466 101 N N 1.676 120.393 118.700 0.028 0.000 2.558 101 N HA 0.166 4.910 4.740 0.007 0.000 0.233 101 N C 0.453 175.972 175.510 0.016 0.000 1.038 101 N CA -0.055 53.003 53.050 0.014 0.000 0.934 101 N CB 0.457 38.950 38.487 0.010 0.000 1.175 101 N HN 0.114 nan 8.380 nan 0.000 0.512 102 K N 2.486 122.891 120.400 0.009 0.000 2.209 102 K HA -0.074 4.250 4.320 0.007 0.000 0.204 102 K C 1.428 178.035 176.600 0.012 0.000 1.048 102 K CA 0.775 57.073 56.287 0.018 0.000 0.940 102 K CB 0.125 32.639 32.500 0.023 0.000 0.729 102 K HN 0.514 nan 8.250 nan 0.000 0.451 103 L N 0.848 122.063 121.223 -0.013 0.000 2.042 103 L HA -0.215 4.129 4.340 0.007 0.000 0.210 103 L C 2.302 179.221 176.870 0.082 0.000 1.076 103 L CA 1.230 56.093 54.840 0.039 0.000 0.749 103 L CB -0.339 41.716 42.059 -0.008 0.000 0.893 103 L HN 0.184 nan 8.230 nan 0.000 0.432 104 I N -0.525 120.061 120.570 0.026 0.000 2.179 104 I HA -0.286 3.888 4.170 0.007 0.000 0.242 104 I C 2.755 178.843 176.117 -0.049 0.000 1.088 104 I CA 1.232 62.534 61.300 0.004 0.000 1.357 104 I CB -0.440 37.569 38.000 0.016 0.000 1.051 104 I HN 0.199 nan 8.210 nan 0.000 0.409 105 A N 0.579 123.342 122.820 -0.095 0.000 1.898 105 A HA -0.250 4.074 4.320 0.007 0.000 0.216 105 A C 2.280 179.595 177.584 -0.449 0.000 1.181 105 A CA 1.397 53.196 52.037 -0.397 0.000 0.620 105 A CB -1.028 17.732 19.000 -0.400 0.000 0.819 105 A HN 0.491 nan 8.150 nan 0.000 0.442 106 F N 1.274 121.047 119.950 -0.296 0.000 2.095 106 F HA -0.199 4.305 4.527 -0.039 0.000 0.298 106 F C 2.487 178.187 175.800 -0.168 0.000 1.104 106 F CA 2.052 59.930 58.000 -0.202 0.000 1.232 106 F CB -0.187 38.740 39.000 -0.122 0.000 0.987 106 F HN 0.204 nan 8.300 nan 0.000 0.475 107 S N -0.201 115.328 115.700 -0.284 0.000 2.368 107 S HA -0.244 4.230 4.470 0.007 0.000 0.225 107 S C 1.571 176.006 174.600 -0.275 0.000 1.030 107 S CA 1.596 59.592 58.200 -0.341 0.000 0.999 107 S CB -0.568 62.558 63.200 -0.123 0.000 0.844 107 S HN 0.591 nan 8.310 nan 0.000 0.459 108 D N 1.151 121.435 120.400 -0.193 0.000 2.117 108 D HA -0.029 4.615 4.640 0.007 0.000 0.198 108 D C 1.910 178.159 176.300 -0.085 0.000 0.982 108 D CA 0.640 54.585 54.000 -0.091 0.000 0.828 108 D CB -0.241 40.569 40.800 0.018 0.000 0.967 108 D HN 0.205 nan 8.370 nan 0.000 0.464 109 L N 0.248 121.348 121.223 -0.205 0.000 1.989 109 L HA -0.186 4.158 4.340 0.007 0.000 0.211 109 L C 2.328 179.092 176.870 -0.177 0.000 1.071 109 L CA 1.185 55.946 54.840 -0.131 0.000 0.749 109 L CB -0.354 41.572 42.059 -0.221 0.000 0.890 109 L HN 0.252 nan 8.230 nan 0.000 0.431 110 L N -0.201 120.831 121.223 -0.318 0.000 2.046 110 L HA -0.229 4.115 4.340 0.007 0.000 0.208 110 L C 3.031 179.789 176.870 -0.188 0.000 1.077 110 L CA 1.892 56.551 54.840 -0.301 0.000 0.747 110 L CB -1.481 40.291 42.059 -0.479 0.000 0.896 110 L HN 0.409 nan 8.230 nan 0.000 0.432 111 E N 1.190 121.291 120.200 -0.165 0.000 2.031 111 E HA -0.261 4.093 4.350 0.007 0.000 0.193 111 E C 2.151 178.715 176.600 -0.059 0.000 0.994 111 E CA 1.692 58.034 56.400 -0.097 0.000 0.800 111 E CB -0.526 29.128 29.700 -0.076 0.000 0.752 111 E HN 0.499 nan 8.360 nan 0.000 0.447 112 K N -0.670 119.708 120.400 -0.037 0.000 2.147 112 K HA 0.095 4.419 4.320 0.007 0.000 0.205 112 K C 2.150 178.739 176.600 -0.019 0.000 1.049 112 K CA 1.215 57.500 56.287 -0.003 0.000 0.936 112 K CB -0.078 32.453 32.500 0.051 0.000 0.722 112 K HN 0.304 nan 8.250 nan 0.000 0.446 113 L N -0.072 121.114 121.223 -0.062 0.000 2.592 113 L HA 0.179 4.523 4.340 0.007 0.000 0.227 113 L C 0.429 177.262 176.870 -0.061 0.000 1.127 113 L CA -0.130 54.666 54.840 -0.074 0.000 0.884 113 L CB 0.080 42.050 42.059 -0.148 0.000 1.065 113 L HN 0.126 nan 8.230 nan 0.000 0.457 114 A N 1.273 124.055 122.820 -0.063 0.000 2.687 114 A HA -0.249 4.075 4.320 0.007 0.000 0.299 114 A C 0.012 177.561 177.584 -0.058 0.000 1.497 114 A CA 0.847 52.851 52.037 -0.055 0.000 0.751 114 A CB -2.181 16.798 19.000 -0.035 0.000 1.048 114 A HN 0.455 nan 8.150 nan 0.000 0.464 115 I N -0.511 120.011 120.570 -0.080 0.000 2.433 115 I HA 0.717 4.891 4.170 0.007 0.000 0.292 115 I C 0.463 176.534 176.117 -0.077 0.000 1.001 115 I CA -0.264 60.995 61.300 -0.068 0.000 1.119 115 I CB 1.662 39.622 38.000 -0.067 0.000 1.289 115 I HN 0.816 nan 8.210 nan 0.000 0.438 116 A N 8.460 131.251 122.820 -0.047 0.000 2.425 116 A HA 0.463 4.787 4.320 0.007 0.000 0.249 116 A C -1.848 175.729 177.584 -0.012 0.000 1.084 116 A CA -1.185 50.830 52.037 -0.037 0.000 0.781 116 A CB -0.220 18.769 19.000 -0.019 0.000 1.019 116 A HN 0.688 nan 8.150 nan 0.000 0.490 117 P HA -0.205 nan 4.420 nan 0.000 0.218 117 P C 1.150 178.501 177.300 0.085 0.000 1.148 117 P CA 1.548 64.707 63.100 0.099 0.000 0.822 117 P CB 0.045 31.833 31.700 0.146 0.000 0.784 118 E N -0.149 120.077 120.200 0.044 0.000 2.265 118 E HA -0.157 4.197 4.350 0.007 0.000 0.196 118 E C 0.747 177.367 176.600 0.034 0.000 0.996 118 E CA 0.962 57.383 56.400 0.034 0.000 0.832 118 E CB -1.042 28.670 29.700 0.021 0.000 0.756 118 E HN 0.292 nan 8.360 nan 0.000 0.491 119 N N 1.074 119.793 118.700 0.031 0.000 2.313 119 N HA 0.097 4.842 4.740 0.007 0.000 0.207 119 N C -0.468 175.066 175.510 0.041 0.000 1.141 119 N CA 0.089 53.154 53.050 0.026 0.000 0.830 119 N CB 1.199 39.692 38.487 0.010 0.000 1.008 119 N HN -0.000 nan 8.380 nan 0.000 0.481 120 V N 0.704 120.661 119.914 0.071 0.000 2.513 120 V HA 0.685 4.809 4.120 0.007 0.000 0.299 120 V C 0.036 176.193 176.094 0.105 0.000 1.035 120 V CA -1.153 61.212 62.300 0.108 0.000 0.889 120 V CB 1.661 33.609 31.823 0.210 0.000 0.988 120 V HN 0.099 nan 8.190 nan 0.000 0.440 121 A N 4.048 126.927 122.820 0.098 0.000 2.337 121 A HA 0.838 5.162 4.320 0.007 0.000 0.329 121 A C -1.460 176.207 177.584 0.139 0.000 1.146 121 A CA -0.544 51.553 52.037 0.100 0.000 0.800 121 A CB 1.076 20.114 19.000 0.063 0.000 1.220 121 A HN 0.903 nan 8.150 nan 0.000 0.472 122 Y N 1.487 121.793 120.300 0.011 0.000 2.442 122 Y HA 0.555 5.098 4.550 -0.011 0.000 0.344 122 Y C -1.175 174.740 175.900 0.025 0.000 0.976 122 Y CA -0.705 57.393 58.100 -0.004 0.000 1.040 122 Y CB 2.112 40.522 38.460 -0.084 0.000 1.228 122 Y HN 0.496 nan 8.280 nan 0.000 0.451 123 V N 5.621 125.466 119.914 -0.116 0.000 2.378 123 V HA 0.813 4.938 4.120 0.007 0.000 0.288 123 V C 0.059 176.166 176.094 0.022 0.000 1.016 123 V CA -0.240 62.074 62.300 0.023 0.000 0.840 123 V CB 1.009 32.820 31.823 -0.020 0.000 0.994 123 V HN 0.949 nan 8.190 nan 0.000 0.431 124 G N 2.304 111.244 108.800 0.232 0.000 2.658 124 G HA2 0.653 4.618 3.960 0.007 0.000 0.292 124 G HA3 0.653 4.618 3.960 0.007 0.000 0.292 124 G C -0.324 174.674 174.900 0.164 0.000 1.320 124 G CA -0.027 45.237 45.100 0.274 0.000 0.933 124 G HN 0.630 nan 8.290 nan 0.000 0.476 125 D N -1.445 119.040 120.400 0.142 0.000 2.525 125 D HA 0.148 4.792 4.640 0.007 0.000 0.231 125 D C -0.550 175.819 176.300 0.115 0.000 1.216 125 D CA 0.096 54.159 54.000 0.105 0.000 0.813 125 D CB 1.075 41.920 40.800 0.076 0.000 1.108 125 D HN 0.237 nan 8.370 nan 0.000 0.524 126 D N -0.313 120.156 120.400 0.114 0.000 2.610 126 D HA 0.317 4.961 4.640 0.007 0.000 0.271 126 D C 1.253 177.583 176.300 0.049 0.000 1.174 126 D CA -0.660 53.386 54.000 0.078 0.000 0.949 126 D CB 1.690 42.519 40.800 0.049 0.000 1.430 126 D HN -0.162 nan 8.370 nan 0.000 0.467 127 L N 0.993 122.192 121.223 -0.039 0.000 2.141 127 L HA -0.046 4.298 4.340 0.007 0.000 0.209 127 L C 2.402 179.293 176.870 0.035 0.000 1.094 127 L CA 0.571 55.397 54.840 -0.023 0.000 0.763 127 L CB -0.255 41.728 42.059 -0.128 0.000 0.908 127 L HN 0.482 nan 8.230 nan 0.000 0.437 128 I N 0.276 120.854 120.570 0.013 0.000 2.399 128 I HA -0.347 3.827 4.170 0.007 0.000 0.254 128 I C 1.812 177.934 176.117 0.009 0.000 1.146 128 I CA 1.735 63.045 61.300 0.016 0.000 1.412 128 I CB -0.213 37.800 38.000 0.021 0.000 1.076 128 I HN 0.265 nan 8.210 nan 0.000 0.432 129 D N -0.611 119.812 120.400 0.039 0.000 2.323 129 D HA -0.181 4.464 4.640 0.007 0.000 0.209 129 D C 1.702 177.910 176.300 -0.153 0.000 0.973 129 D CA 0.570 54.547 54.000 -0.038 0.000 0.874 129 D CB -0.368 40.516 40.800 0.141 0.000 0.930 129 D HN 0.639 nan 8.370 nan 0.000 0.521 130 W N 2.128 123.318 121.300 -0.183 0.000 2.355 130 W HA -0.099 4.571 4.660 0.018 0.000 0.309 130 W C -1.243 175.139 176.519 -0.228 0.000 1.206 130 W CA 0.822 58.056 57.345 -0.185 0.000 1.284 130 W CB -0.930 28.462 29.460 -0.113 0.000 1.145 130 W HN -0.001 nan 8.180 nan 0.000 0.502 131 P HA -0.216 nan 4.420 nan 0.000 0.216 131 P C 1.788 178.702 177.300 -0.644 0.000 1.150 131 P CA 2.037 64.842 63.100 -0.491 0.000 0.843 131 P CB -0.233 31.322 31.700 -0.242 0.000 0.787 132 V N -1.488 118.003 119.914 -0.706 0.000 2.407 132 V HA -0.186 3.939 4.120 0.007 0.000 0.245 132 V C 2.362 177.835 176.094 -1.036 0.000 1.041 132 V CA 1.613 63.334 62.300 -0.964 0.000 1.040 132 V CB -1.024 30.156 31.823 -1.073 0.000 0.671 132 V HN 0.078 nan 8.190 nan 0.000 0.455 133 M N -0.333 118.660 119.600 -1.012 0.000 2.149 133 M HA -0.256 4.228 4.480 0.007 0.000 0.261 133 M C 2.202 177.957 176.300 -0.908 0.000 1.064 133 M CA 1.948 56.784 55.300 -0.774 0.000 1.102 133 M CB -0.490 31.884 32.600 -0.378 0.000 1.369 133 M HN 0.362 nan 8.290 nan 0.000 0.408 134 E N 0.519 119.838 120.200 -1.469 0.000 2.209 134 E HA -0.204 4.150 4.350 0.007 0.000 0.196 134 E C 1.552 177.834 176.600 -0.529 0.000 0.993 134 E CA 1.088 56.767 56.400 -1.201 0.000 0.819 134 E CB 0.184 29.170 29.700 -1.189 0.000 0.745 134 E HN 0.476 nan 8.360 nan 0.000 0.477 135 K N 0.166 120.274 120.400 -0.487 0.000 2.323 135 K HA 0.049 4.373 4.320 0.007 0.000 0.197 135 K C 0.888 177.412 176.600 -0.127 0.000 1.043 135 K CA 0.360 56.499 56.287 -0.247 0.000 0.997 135 K CB 0.827 33.208 32.500 -0.199 0.000 0.807 135 K HN 0.045 nan 8.250 nan 0.000 0.497 136 V N -2.073 117.728 119.914 -0.187 0.000 3.170 136 V HA 0.368 4.492 4.120 0.007 0.000 0.309 136 V C 1.368 177.460 176.094 -0.002 0.000 1.071 136 V CA -0.226 62.052 62.300 -0.038 0.000 1.063 136 V CB 1.131 32.934 31.823 -0.034 0.000 1.123 136 V HN 0.161 nan 8.190 nan 0.000 0.464 137 G N 0.762 109.586 108.800 0.039 0.000 2.403 137 G HA2 0.026 3.991 3.960 0.007 0.000 0.216 137 G HA3 0.026 3.991 3.960 0.007 0.000 0.216 137 G C 0.339 175.265 174.900 0.043 0.000 1.154 137 G CA 1.064 46.186 45.100 0.037 0.000 0.784 137 G HN 0.791 nan 8.290 nan 0.000 0.538 138 L N 1.781 123.037 121.223 0.056 0.000 2.427 138 L HA 0.532 4.876 4.340 0.007 0.000 0.264 138 L C -0.071 176.862 176.870 0.104 0.000 0.989 138 L CA -0.892 53.992 54.840 0.073 0.000 0.865 138 L CB 1.745 43.838 42.059 0.057 0.000 1.209 138 L HN 0.064 nan 8.230 nan 0.000 0.430 139 S N 3.706 119.478 115.700 0.121 0.000 2.525 139 S HA 0.852 5.326 4.470 0.007 0.000 0.278 139 S C -0.409 174.315 174.600 0.207 0.000 1.234 139 S CA -0.633 57.664 58.200 0.162 0.000 1.058 139 S CB 1.630 64.931 63.200 0.168 0.000 0.983 139 S HN 0.387 nan 8.310 nan 0.000 0.495 140 V N 2.003 122.050 119.914 0.223 0.000 2.577 140 V HA 0.770 4.895 4.120 0.007 0.000 0.303 140 V C 0.067 176.262 176.094 0.169 0.000 1.042 140 V CA -0.755 61.667 62.300 0.205 0.000 0.872 140 V CB 1.467 33.416 31.823 0.209 0.000 0.998 140 V HN 1.200 nan 8.190 nan 0.000 0.423 141 A N 4.264 127.144 122.820 0.100 0.000 2.304 141 A HA 0.830 5.154 4.320 0.007 0.000 0.323 141 A C -0.047 177.538 177.584 0.002 0.000 1.195 141 A CA -0.555 51.521 52.037 0.065 0.000 0.826 141 A CB 1.345 20.369 19.000 0.039 0.000 1.184 141 A HN 1.381 nan 8.150 nan 0.000 0.496 142 V N 0.550 120.474 119.914 0.016 0.000 3.096 142 V HA 0.449 4.573 4.120 0.007 0.000 0.306 142 V C 1.477 177.545 176.094 -0.042 0.000 1.088 142 V CA 0.340 62.632 62.300 -0.015 0.000 1.129 142 V CB 0.104 31.931 31.823 0.008 0.000 1.014 142 V HN 1.399 nan 8.190 nan 0.000 0.486 143 A N 2.011 124.795 122.820 -0.060 0.000 1.948 143 A HA -0.158 4.167 4.320 0.007 0.000 0.220 143 A C 1.510 179.065 177.584 -0.048 0.000 1.177 143 A CA 1.885 53.882 52.037 -0.068 0.000 0.636 143 A CB -0.760 18.206 19.000 -0.057 0.000 0.815 143 A HN 1.189 nan 8.150 nan 0.000 0.449 144 D N -0.832 119.549 120.400 -0.031 0.000 2.559 144 D HA 0.481 5.126 4.640 0.007 0.000 0.234 144 D C 0.428 176.718 176.300 -0.017 0.000 1.226 144 D CA 0.286 54.269 54.000 -0.029 0.000 0.830 144 D CB -0.669 40.118 40.800 -0.021 0.000 1.028 144 D HN 0.374 nan 8.370 nan 0.000 0.492 145 A N 0.635 123.451 122.820 -0.007 0.000 2.475 145 A HA 0.018 4.343 4.320 0.007 0.000 0.239 145 A C 0.521 178.117 177.584 0.021 0.000 1.087 145 A CA -0.218 51.835 52.037 0.027 0.000 0.779 145 A CB -0.152 18.870 19.000 0.036 0.000 1.036 145 A HN 0.520 nan 8.150 nan 0.000 0.506 146 H N 1.187 120.251 119.070 -0.010 0.000 3.094 146 H HA 0.000 4.562 4.556 0.009 0.000 0.320 146 H C -1.582 173.725 175.328 -0.036 0.000 1.000 146 H CA -0.619 55.418 56.048 -0.019 0.000 1.413 146 H CB 0.695 30.449 29.762 -0.013 0.000 1.405 146 H HN 0.239 nan 8.280 nan 0.000 0.586 147 P HA -0.155 nan 4.420 nan 0.000 0.217 147 P C 1.746 179.030 177.300 -0.027 0.000 1.148 147 P CA 1.077 64.074 63.100 -0.171 0.000 0.828 147 P CB 0.182 31.739 31.700 -0.238 0.000 0.783 148 L N -2.049 119.274 121.223 0.167 0.000 2.291 148 L HA -0.101 4.244 4.340 0.007 0.000 0.214 148 L C 2.228 179.080 176.870 -0.029 0.000 1.120 148 L CA 0.607 55.503 54.840 0.094 0.000 0.799 148 L CB -0.601 41.539 42.059 0.135 0.000 0.925 148 L HN 0.020 nan 8.230 nan 0.000 0.446 149 L N -0.069 121.167 121.223 0.022 0.000 2.095 149 L HA -0.092 4.252 4.340 0.007 0.000 0.204 149 L C 2.283 179.094 176.870 -0.099 0.000 1.080 149 L CA 1.411 56.213 54.840 -0.063 0.000 0.759 149 L CB -0.190 41.894 42.059 0.040 0.000 0.914 149 L HN 0.047 nan 8.230 nan 0.000 0.439 150 I N 0.526 121.061 120.570 -0.057 0.000 2.113 150 I HA -0.292 3.882 4.170 0.007 0.000 0.242 150 I C -0.381 175.679 176.117 -0.095 0.000 1.057 150 I CA 1.693 62.952 61.300 -0.068 0.000 1.314 150 I CB -1.662 36.299 38.000 -0.065 0.000 1.022 150 I HN 0.308 nan 8.210 nan 0.000 0.408 151 P HA -0.070 nan 4.420 nan 0.000 0.230 151 P C 1.161 178.362 177.300 -0.166 0.000 1.158 151 P CA 1.144 64.172 63.100 -0.121 0.000 0.769 151 P CB -0.088 31.541 31.700 -0.118 0.000 0.807 152 R N -0.494 119.840 120.500 -0.278 0.000 2.200 152 R HA 0.267 4.611 4.340 0.007 0.000 0.208 152 R C 1.067 177.258 176.300 -0.182 0.000 1.033 152 R CA 0.154 55.967 56.100 -0.478 0.000 1.000 152 R CB -0.260 29.302 30.300 -1.230 0.000 0.906 152 R HN 0.108 nan 8.270 nan 0.000 0.462 153 A N 1.380 124.182 122.820 -0.030 0.000 2.351 153 A HA 0.082 4.406 4.320 0.007 0.000 0.257 153 A C 0.213 177.875 177.584 0.130 0.000 1.087 153 A CA -0.521 51.602 52.037 0.143 0.000 0.798 153 A CB 0.475 19.547 19.000 0.120 0.000 1.033 153 A HN 0.015 nan 8.150 nan 0.000 0.488 154 D N -0.753 119.753 120.400 0.178 0.000 2.117 154 D HA -0.069 4.575 4.640 0.007 0.000 0.197 154 D C -0.181 176.242 176.300 0.206 0.000 0.987 154 D CA 2.072 56.169 54.000 0.162 0.000 0.829 154 D CB -0.032 40.860 40.800 0.154 0.000 0.961 154 D HN 0.538 nan 8.370 nan 0.000 0.460 155 Y N 0.112 120.445 120.300 0.055 0.000 2.442 155 Y HA 0.399 4.952 4.550 0.005 0.000 0.344 155 Y C -1.211 174.706 175.900 0.029 0.000 0.976 155 Y CA -1.042 57.079 58.100 0.035 0.000 1.040 155 Y CB 1.632 40.109 38.460 0.028 0.000 1.228 155 Y HN -0.393 nan 8.280 nan 0.000 0.451 156 V N 5.637 125.213 119.914 -0.564 0.000 2.370 156 V HA 0.306 4.430 4.120 0.007 0.000 0.283 156 V C 0.097 175.660 176.094 -0.885 0.000 1.023 156 V CA -0.631 61.370 62.300 -0.498 0.000 0.857 156 V CB 1.319 32.979 31.823 -0.272 0.000 0.985 156 V HN 0.909 nan 8.190 nan 0.000 0.443 157 T N 2.648 116.872 114.554 -0.550 0.000 2.900 157 T HA 0.187 4.541 4.350 0.007 0.000 0.307 157 T C 1.044 175.587 174.700 -0.263 0.000 1.065 157 T CA -0.189 61.675 62.100 -0.393 0.000 1.105 157 T CB 0.981 69.773 68.868 -0.127 0.000 0.979 157 T HN 0.507 nan 8.240 nan 0.000 0.544 158 R N 0.522 120.926 120.500 -0.159 0.000 2.119 158 R HA 0.273 4.617 4.340 0.007 0.000 0.222 158 R C 0.598 176.883 176.300 -0.025 0.000 1.088 158 R CA 0.667 56.736 56.100 -0.052 0.000 0.984 158 R CB -0.179 30.159 30.300 0.065 0.000 0.884 158 R HN 0.605 nan 8.270 nan 0.000 0.447 159 I N 0.575 121.119 120.570 -0.043 0.000 2.488 159 I HA 0.317 4.491 4.170 0.007 0.000 0.299 159 I C 0.496 176.603 176.117 -0.016 0.000 0.984 159 I CA -1.431 59.866 61.300 -0.004 0.000 1.250 159 I CB 1.020 39.028 38.000 0.014 0.000 1.389 159 I HN 0.055 nan 8.210 nan 0.000 0.488 160 A N 3.964 126.785 122.820 0.002 0.000 2.332 160 A HA 0.587 4.911 4.320 0.007 0.000 0.258 160 A C 0.728 178.317 177.584 0.008 0.000 1.087 160 A CA -0.140 51.897 52.037 -0.001 0.000 0.802 160 A CB -0.022 18.979 19.000 0.003 0.000 1.042 160 A HN 0.895 nan 8.150 nan 0.000 0.489 161 G N -0.910 107.895 108.800 0.009 0.000 2.321 161 G HA2 0.482 4.446 3.960 0.007 0.000 0.237 161 G HA3 0.482 4.446 3.960 0.007 0.000 0.237 161 G C 1.244 176.157 174.900 0.022 0.000 1.282 161 G CA 0.528 45.640 45.100 0.019 0.000 0.886 161 G HN 2.323 nan 8.290 nan 0.000 0.528 162 G N 2.016 110.836 108.800 0.033 0.000 2.184 162 G HA2 -0.280 3.684 3.960 0.007 0.000 0.264 162 G HA3 -0.280 3.684 3.960 0.007 0.000 0.264 162 G C 1.292 176.218 174.900 0.044 0.000 0.975 162 G CA 0.656 45.776 45.100 0.035 0.000 0.642 162 G HN 0.724 nan 8.290 nan 0.000 0.536 163 R N -0.234 120.291 120.500 0.043 0.000 2.437 163 R HA 0.425 4.770 4.340 0.007 0.000 0.257 163 R C 1.620 177.957 176.300 0.060 0.000 0.927 163 R CA 0.973 57.101 56.100 0.047 0.000 1.078 163 R CB 0.606 30.929 30.300 0.038 0.000 1.161 163 R HN 1.367 nan 8.270 nan 0.000 0.529 164 G N 0.090 108.927 108.800 0.061 0.000 2.155 164 G HA2 -0.188 3.776 3.960 0.007 0.000 0.130 164 G HA3 -0.188 3.776 3.960 0.007 0.000 0.130 164 G C 0.883 175.803 174.900 0.032 0.000 1.027 164 G CA 0.134 45.277 45.100 0.072 0.000 0.705 164 G HN 0.283 nan 8.290 nan 0.000 0.496 165 A N -0.113 122.715 122.820 0.013 0.000 1.908 165 A HA 0.196 4.521 4.320 0.007 0.000 0.218 165 A C 2.541 180.120 177.584 -0.007 0.000 1.181 165 A CA 2.666 54.692 52.037 -0.018 0.000 0.627 165 A CB -0.431 18.568 19.000 -0.002 0.000 0.818 165 A HN 1.063 nan 8.150 nan 0.000 0.445 166 V N 0.004 119.933 119.914 0.026 0.000 2.358 166 V HA -0.219 3.905 4.120 0.007 0.000 0.246 166 V C 2.654 178.771 176.094 0.040 0.000 1.047 166 V CA 2.280 64.601 62.300 0.034 0.000 1.035 166 V CB -0.813 31.039 31.823 0.049 0.000 0.658 166 V HN 0.673 nan 8.190 nan 0.000 0.452 167 R N 1.005 121.543 120.500 0.063 0.000 2.096 167 R HA -0.230 4.114 4.340 0.007 0.000 0.240 167 R C 2.215 178.561 176.300 0.077 0.000 1.139 167 R CA 2.356 58.518 56.100 0.104 0.000 0.952 167 R CB -0.744 29.648 30.300 0.154 0.000 0.854 167 R HN 0.654 nan 8.270 nan 0.000 0.436 168 E N -0.608 119.552 120.200 -0.066 0.000 2.058 168 E HA -0.173 4.181 4.350 0.007 0.000 0.194 168 E C 1.753 178.274 176.600 -0.132 0.000 0.997 168 E CA 1.847 58.027 56.400 -0.368 0.000 0.801 168 E CB 0.005 29.272 29.700 -0.722 0.000 0.746 168 E HN 0.249 nan 8.360 nan 0.000 0.450 169 V N 0.513 120.401 119.914 -0.043 0.000 2.295 169 V HA -0.333 3.791 4.120 0.007 0.000 0.246 169 V C 2.583 178.678 176.094 0.001 0.000 1.049 169 V CA 1.700 63.996 62.300 -0.007 0.000 1.024 169 V CB -0.531 31.311 31.823 0.031 0.000 0.648 169 V HN 0.547 nan 8.190 nan 0.000 0.447 170 C N 0.169 119.486 119.300 0.028 0.000 2.413 170 C HA -0.171 4.294 4.460 0.007 0.000 0.276 170 C C 2.547 177.572 174.990 0.058 0.000 1.236 170 C CA 0.973 60.016 59.018 0.041 0.000 1.735 170 C CB -1.111 26.663 27.740 0.056 0.000 2.031 170 C HN 0.600 nan 8.230 nan 0.000 0.474 171 D N 0.546 121.006 120.400 0.100 0.000 2.123 171 D HA -0.114 4.531 4.640 0.007 0.000 0.196 171 D C 1.898 178.249 176.300 0.085 0.000 0.992 171 D CA 0.909 54.992 54.000 0.138 0.000 0.833 171 D CB -0.563 40.404 40.800 0.280 0.000 0.954 171 D HN 0.324 nan 8.370 nan 0.000 0.455 172 L N 0.760 122.003 121.223 0.032 0.000 1.994 172 L HA -0.111 4.234 4.340 0.007 0.000 0.208 172 L C 2.232 179.080 176.870 -0.036 0.000 1.071 172 L CA 1.412 56.226 54.840 -0.042 0.000 0.745 172 L CB -0.744 41.206 42.059 -0.182 0.000 0.892 172 L HN 0.014 nan 8.230 nan 0.000 0.431 173 L N -1.243 119.964 121.223 -0.027 0.000 1.990 173 L HA -0.283 4.062 4.340 0.007 0.000 0.213 173 L C 2.569 179.438 176.870 -0.000 0.000 1.072 173 L CA 1.653 56.485 54.840 -0.014 0.000 0.755 173 L CB -0.838 41.218 42.059 -0.004 0.000 0.889 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 L N -0.773 120.458 121.223 0.014 0.000 2.017 174 L HA -0.237 4.107 4.340 0.007 0.000 0.208 174 L C 2.617 179.499 176.870 0.019 0.000 1.073 174 L CA 0.781 55.633 54.840 0.019 0.000 0.745 174 L CB -0.597 41.481 42.059 0.032 0.000 0.894 174 L HN 0.221 nan 8.230 nan 0.000 0.432 175 L N 0.536 121.774 121.223 0.025 0.000 2.013 175 L HA -0.223 4.121 4.340 0.007 0.000 0.212 175 L C 2.605 179.479 176.870 0.007 0.000 1.073 175 L CA 2.177 57.030 54.840 0.021 0.000 0.753 175 L CB -0.754 41.322 42.059 0.028 0.000 0.890 175 L HN 0.182 nan 8.230 nan 0.000 0.432 176 A N -1.523 121.295 122.820 -0.003 0.000 2.015 176 A HA -0.190 4.134 4.320 0.007 0.000 0.219 176 A C 2.030 179.613 177.584 -0.002 0.000 1.163 176 A CA 1.606 53.638 52.037 -0.009 0.000 0.646 176 A CB -0.444 18.543 19.000 -0.021 0.000 0.806 176 A HN 0.715 nan 8.150 nan 0.000 0.448 177 Q N -1.460 118.341 119.800 0.001 0.000 2.280 177 Q HA 0.306 4.650 4.340 0.007 0.000 0.201 177 Q C 0.829 176.832 176.000 0.005 0.000 0.890 177 Q CA 0.194 55.998 55.803 0.002 0.000 0.947 177 Q CB 0.327 29.066 28.738 0.002 0.000 1.081 177 Q HN 0.786 nan 8.270 nan 0.000 0.502 178 G N 1.968 110.772 108.800 0.007 0.000 2.198 178 G HA2 -0.321 3.643 3.960 0.007 0.000 0.260 178 G HA3 -0.321 3.643 3.960 0.007 0.000 0.260 178 G C 0.514 175.420 174.900 0.010 0.000 1.025 178 G CA 0.709 45.814 45.100 0.008 0.000 0.769 178 G HN 0.333 nan 8.290 nan 0.000 0.507 179 K N -1.210 119.197 120.400 0.012 0.000 2.374 179 K HA 0.398 4.722 4.320 0.007 0.000 0.202 179 K C 2.087 178.699 176.600 0.020 0.000 1.040 179 K CA -0.060 56.234 56.287 0.012 0.000 1.085 179 K CB 0.320 32.825 32.500 0.008 0.000 0.873 179 K HN 0.245 nan 8.250 nan 0.000 0.539 180 L N 1.697 122.937 121.223 0.027 0.000 2.027 180 L HA -0.126 4.218 4.340 0.007 0.000 0.206 180 L C 1.469 178.366 176.870 0.046 0.000 1.074 180 L CA 1.970 56.835 54.840 0.042 0.000 0.745 180 L CB -0.212 41.875 42.059 0.047 0.000 0.898 180 L HN 0.117 nan 8.230 nan 0.000 0.433 181 D N -0.175 120.245 120.400 0.034 0.000 2.116 181 D HA -0.186 4.458 4.640 0.007 0.000 0.193 181 D C 1.772 178.093 176.300 0.035 0.000 0.998 181 D CA 1.452 55.471 54.000 0.032 0.000 0.836 181 D CB 0.078 40.890 40.800 0.021 0.000 0.951 181 D HN 0.429 nan 8.370 nan 0.000 0.449 182 E N -0.005 120.212 120.200 0.028 0.000 2.474 182 E HA 0.211 4.565 4.350 0.007 0.000 0.195 182 E C 0.355 176.968 176.600 0.021 0.000 1.039 182 E CA -0.140 56.275 56.400 0.023 0.000 0.881 182 E CB 0.204 29.913 29.700 0.014 0.000 0.970 182 E HN 0.113 nan 8.360 nan 0.000 0.486 183 A N 1.985 124.820 122.820 0.026 0.000 2.531 183 A HA 0.131 4.455 4.320 0.007 0.000 0.236 183 A C 0.315 177.895 177.584 -0.006 0.000 1.062 183 A CA 0.315 52.353 52.037 0.003 0.000 0.760 183 A CB 0.324 19.329 19.000 0.009 0.000 0.995 183 A HN -0.167 nan 8.150 nan 0.000 0.501 184 K N 1.247 121.605 120.400 -0.071 0.000 2.324 184 K HA 0.679 5.003 4.320 0.007 0.000 0.253 184 K C 0.026 176.458 176.600 -0.281 0.000 0.932 184 K CA -0.075 56.153 56.287 -0.099 0.000 0.799 184 K CB 2.199 34.673 32.500 -0.045 0.000 1.154 184 K HN 0.961 nan 8.250 nan 0.000 0.425 185 G N 1.198 109.707 108.800 -0.485 0.000 2.788 185 G HA2 0.540 4.504 3.960 0.007 0.000 0.293 185 G HA3 0.540 4.504 3.960 0.007 0.000 0.293 185 G C -1.594 173.137 174.900 -0.282 0.000 1.392 185 G CA -0.479 44.208 45.100 -0.689 0.000 0.810 185 G HN 0.315 nan 8.290 nan 0.000 0.508 186 Q N -0.426 119.299 119.800 -0.125 0.000 2.356 186 Q HA 0.606 4.950 4.340 0.007 0.000 0.270 186 Q C -0.394 175.755 176.000 0.248 0.000 1.058 186 Q CA -0.513 55.363 55.803 0.122 0.000 0.802 186 Q CB 2.219 30.981 28.738 0.040 0.000 1.303 186 Q HN 0.390 nan 8.270 nan 0.000 0.444 187 S N 3.166 119.046 115.700 0.301 0.000 4.087 187 S HA 0.432 4.906 4.470 0.007 0.000 0.213 187 S C -0.270 174.400 174.600 0.116 0.000 1.415 187 S CA -0.327 58.007 58.200 0.223 0.000 0.893 187 S CB -0.941 62.324 63.200 0.108 0.000 1.529 187 S HN 0.521 nan 8.310 nan 0.000 0.457 188 I N 0.000 120.628 120.570 0.097 0.000 2.984 188 I HA 0.000 4.174 4.170 0.007 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.019 38.000 0.032 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494