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 3mlt_1_D DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.251 63.200 0.084 0.000 0.593 2 Y N 3.603 123.900 120.300 -0.005 0.000 2.721 2 Y HA 0.510 5.060 4.550 -0.001 0.000 0.329 2 Y C -0.144 175.753 175.900 -0.006 0.000 1.211 2 Y CA -0.615 57.484 58.100 -0.003 0.000 1.512 2 Y CB -0.234 38.226 38.460 -0.001 0.000 1.249 2 Y HN 0.111 nan 8.280 nan 0.000 0.549 3 D N 4.417 124.876 120.400 0.100 0.000 2.372 3 D HA 0.249 4.888 4.640 -0.001 0.000 0.243 3 D C -0.379 175.978 176.300 0.095 0.000 1.121 3 D CA -0.015 54.008 54.000 0.039 0.000 0.898 3 D CB 1.179 42.007 40.800 0.047 0.000 1.202 3 D HN 0.623 nan 8.370 nan 0.000 0.428 4 L N 1.765 123.012 121.223 0.040 0.000 2.287 4 L HA 0.296 4.636 4.340 -0.001 0.000 0.287 4 L C 0.275 177.189 176.870 0.074 0.000 1.022 4 L CA -0.480 54.403 54.840 0.071 0.000 0.814 4 L CB 1.525 43.595 42.059 0.019 0.000 1.217 4 L HN 0.133 nan 8.230 nan 0.000 0.420 5 T N 2.936 117.543 114.554 0.087 0.000 2.771 5 T HA 0.408 4.758 4.350 -0.001 0.000 0.281 5 T C -0.500 174.260 174.700 0.100 0.000 0.982 5 T CA -0.483 61.667 62.100 0.084 0.000 0.978 5 T CB 1.619 70.531 68.868 0.074 0.000 0.930 5 T HN 0.483 nan 8.240 nan 0.000 0.447 6 Q N 2.989 122.850 119.800 0.102 0.000 2.305 6 Q HA 0.376 4.716 4.340 -0.001 0.000 0.271 6 Q C -2.635 173.419 176.000 0.090 0.000 1.046 6 Q CA -2.290 53.589 55.803 0.127 0.000 0.798 6 Q CB 2.269 31.094 28.738 0.145 0.000 1.286 6 Q HN 0.359 nan 8.270 nan 0.000 0.435 7 P HA 0.084 nan 4.420 nan 0.000 0.271 7 P C -2.277 175.046 177.300 0.039 0.000 1.220 7 P CA -0.983 62.146 63.100 0.049 0.000 0.768 7 P CB 0.838 32.561 31.700 0.038 0.000 0.848 8 P HA -0.139 nan 4.420 nan 0.000 0.216 8 P C 0.718 178.024 177.300 0.009 0.000 1.150 8 P CA 1.478 64.588 63.100 0.017 0.000 0.837 8 P CB 0.251 31.958 31.700 0.013 0.000 0.786 12 S N 2.362 118.051 115.700 -0.019 0.000 2.521 12 S HA 0.946 5.415 4.470 -0.001 0.000 0.295 12 S C -1.320 173.277 174.600 -0.004 0.000 1.098 12 S CA -0.385 57.812 58.200 -0.005 0.000 0.999 12 S CB 1.805 65.003 63.200 -0.003 0.000 1.034 12 S HN 0.922 nan 8.310 nan 0.000 0.483 13 V N 3.079 122.998 119.914 0.009 0.000 3.188 13 V HA 0.709 4.828 4.120 -0.001 0.000 0.305 13 V C -0.667 175.443 176.094 0.026 0.000 1.232 13 V CA -0.447 61.856 62.300 0.004 0.000 1.043 13 V CB 2.699 34.511 31.823 -0.018 0.000 1.068 13 V HN 0.914 nan 8.190 nan 0.000 0.439 14 S N 3.207 118.919 115.700 0.020 0.000 2.690 14 S HA 0.656 5.125 4.470 -0.001 0.000 0.291 14 S C -2.774 171.840 174.600 0.023 0.000 1.138 14 S CA -1.133 57.086 58.200 0.031 0.000 1.013 14 S CB 1.661 64.876 63.200 0.024 0.000 1.053 14 S HN 0.681 nan 8.310 nan 0.000 0.539 15 P HA 0.136 nan 4.420 nan 0.000 0.266 15 P C 1.041 178.344 177.300 0.005 0.000 1.193 15 P CA 1.130 64.241 63.100 0.018 0.000 0.770 15 P CB 0.049 31.759 31.700 0.017 0.000 0.836 16 G N 1.017 109.816 108.800 -0.000 0.000 2.353 16 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.258 16 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.258 16 G C 0.279 175.171 174.900 -0.013 0.000 1.013 16 G CA 0.097 45.193 45.100 -0.007 0.000 0.622 16 G HN 0.610 nan 8.290 nan 0.000 0.535 17 Q N 0.706 120.499 119.800 -0.012 0.000 2.454 17 Q HA 0.442 4.782 4.340 -0.001 0.000 0.247 17 Q C 0.067 176.047 176.000 -0.032 0.000 1.028 17 Q CA 0.631 56.423 55.803 -0.019 0.000 0.910 17 Q CB 0.396 29.125 28.738 -0.015 0.000 1.276 17 Q HN 0.256 nan 8.270 nan 0.000 0.489 18 T N 1.442 115.972 114.554 -0.039 0.000 2.749 18 T HA 0.402 4.752 4.350 -0.001 0.000 0.295 18 T C -0.312 174.345 174.700 -0.072 0.000 0.936 18 T CA -0.533 61.533 62.100 -0.056 0.000 1.060 18 T CB 0.726 69.562 68.868 -0.054 0.000 0.904 18 T HN 0.591 nan 8.240 nan 0.000 0.500 19 A N 3.095 125.856 122.820 -0.099 0.000 2.316 19 A HA 0.704 5.023 4.320 -0.001 0.000 0.284 19 A C 0.410 177.895 177.584 -0.165 0.000 1.115 19 A CA -0.649 51.310 52.037 -0.130 0.000 0.812 19 A CB 0.651 19.552 19.000 -0.165 0.000 1.064 19 A HN 0.740 nan 8.150 nan 0.000 0.489 20 S N 1.523 117.126 115.700 -0.161 0.000 2.677 20 S HA 0.647 5.117 4.470 -0.001 0.000 0.283 20 S C -1.145 173.354 174.600 -0.168 0.000 1.159 20 S CA -0.519 57.581 58.200 -0.167 0.000 1.001 20 S CB 0.243 63.380 63.200 -0.105 0.000 1.032 20 S HN 0.562 nan 8.310 nan 0.000 0.487 21 I N 4.237 124.664 120.570 -0.237 0.000 2.447 21 I HA 0.439 4.609 4.170 -0.001 0.000 0.287 21 I C 0.181 176.259 176.117 -0.065 0.000 1.023 21 I CA -0.526 60.665 61.300 -0.182 0.000 1.083 21 I CB 2.347 40.156 38.000 -0.319 0.000 1.245 21 I HN 0.755 nan 8.210 nan 0.000 0.434 22 S N 4.361 120.125 115.700 0.107 0.000 2.718 22 S HA 0.773 5.243 4.470 -0.001 0.000 0.300 22 S C -0.695 174.119 174.600 0.356 0.000 1.117 22 S CA -0.717 57.619 58.200 0.228 0.000 1.002 22 S CB 2.241 65.518 63.200 0.128 0.000 1.092 22 S HN 0.788 nan 8.310 nan 0.000 0.542 23 c N 2.376 121.170 118.600 0.322 0.000 2.928 23 c HA 0.717 5.287 4.570 -0.001 0.000 0.396 23 c C -0.621 173.559 174.090 0.151 0.000 1.052 23 c CA 0.062 56.526 56.329 0.225 0.000 1.251 23 c CB 0.093 42.681 42.510 0.130 0.000 1.684 23 c HN 1.232 nan 8.230 nan 0.000 0.501 24 S N 4.246 120.017 115.700 0.118 0.000 2.566 24 S HA 1.013 5.483 4.470 -0.001 0.000 0.298 24 S C -0.350 174.312 174.600 0.104 0.000 1.083 24 S CA 0.102 58.361 58.200 0.098 0.000 0.978 24 S CB 1.957 65.205 63.200 0.081 0.000 1.073 24 S HN 2.158 nan 8.310 nan 0.000 0.491 25 G N 0.531 109.387 108.800 0.093 0.000 2.556 25 G HA2 0.419 4.379 3.960 -0.001 0.000 0.294 25 G HA3 0.419 4.379 3.960 -0.001 0.000 0.294 25 G C -0.557 174.338 174.900 -0.008 0.000 1.516 25 G CA -0.598 44.582 45.100 0.133 0.000 0.824 25 G HN 0.634 nan 8.290 nan 0.000 0.535 26 D N -0.215 120.147 120.400 -0.064 0.000 2.378 26 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 26 D C 1.110 177.223 176.300 -0.311 0.000 1.012 26 D CA 0.645 54.556 54.000 -0.149 0.000 0.905 26 D CB 0.552 41.304 40.800 -0.081 0.000 0.895 26 D HN 0.477 nan 8.370 nan 0.000 0.532 27 K N -0.141 119.897 120.400 -0.603 0.000 2.438 27 K HA 0.261 4.580 4.320 -0.001 0.000 0.206 27 K C 1.514 177.908 176.600 -0.343 0.000 1.081 27 K CA -0.165 55.771 56.287 -0.585 0.000 1.053 27 K CB 0.804 32.727 32.500 -0.961 0.000 0.908 27 K HN 0.045 nan 8.250 nan 0.000 0.556 28 L N 1.962 123.056 121.223 -0.214 0.000 2.633 28 L HA -0.130 4.210 4.340 -0.001 0.000 0.235 28 L C 1.533 178.361 176.870 -0.070 0.000 1.163 28 L CA 0.655 55.454 54.840 -0.069 0.000 0.859 28 L CB -0.594 41.477 42.059 0.020 0.000 0.973 28 L HN 0.264 nan 8.230 nan 0.000 0.451 29 D N -0.458 119.884 120.400 -0.097 0.000 2.183 29 D HA -0.175 4.465 4.640 -0.001 0.000 0.205 29 D C 1.158 177.388 176.300 -0.117 0.000 0.962 29 D CA 0.917 54.866 54.000 -0.084 0.000 0.849 29 D CB -0.251 40.508 40.800 -0.069 0.000 0.978 29 D HN 0.398 nan 8.370 nan 0.000 0.488 30 D N 0.144 120.462 120.400 -0.136 0.000 2.339 30 D HA 0.062 4.701 4.640 -0.001 0.000 0.217 30 D C 0.331 176.509 176.300 -0.203 0.000 1.050 30 D CA 0.156 54.067 54.000 -0.148 0.000 0.856 30 D CB 0.693 41.428 40.800 -0.108 0.000 0.922 30 D HN 0.215 nan 8.370 nan 0.000 0.518 31 K N 0.035 120.317 120.400 -0.197 0.000 2.426 31 K HA 0.353 4.673 4.320 -0.001 0.000 0.251 31 K C -1.310 175.218 176.600 -0.120 0.000 0.941 31 K CA -0.769 55.434 56.287 -0.140 0.000 0.808 31 K CB 2.177 34.705 32.500 0.046 0.000 1.265 31 K HN -0.192 nan 8.250 nan 0.000 0.432 32 Y N 0.324 120.715 120.300 0.153 0.000 2.301 32 Y HA 0.281 4.831 4.550 -0.001 0.000 0.325 32 Y C 0.362 176.353 175.900 0.153 0.000 1.203 32 Y CA -0.658 57.536 58.100 0.156 0.000 1.255 32 Y CB 1.092 39.651 38.460 0.165 0.000 1.232 32 Y HN 0.118 nan 8.280 nan 0.000 0.501 33 V N 2.042 122.134 119.914 0.296 0.000 2.630 33 V HA 0.511 4.631 4.120 -0.001 0.000 0.305 33 V C -0.272 175.862 176.094 0.066 0.000 1.046 33 V CA -0.729 61.632 62.300 0.100 0.000 0.934 33 V CB 1.782 33.598 31.823 -0.012 0.000 1.003 33 V HN 0.814 nan 8.190 nan 0.000 0.451 34 S N 1.762 117.431 115.700 -0.052 0.000 2.607 34 S HA 0.679 5.149 4.470 -0.001 0.000 0.303 34 S C -1.438 172.976 174.600 -0.311 0.000 1.086 34 S CA -0.534 57.618 58.200 -0.079 0.000 0.995 34 S CB 1.457 64.653 63.200 -0.007 0.000 1.084 34 S HN 0.621 nan 8.310 nan 0.000 0.507 35 W N 1.171 122.421 121.300 -0.083 0.000 2.666 35 W HA 0.632 5.291 4.660 -0.001 0.000 0.334 35 W C -1.283 175.104 176.519 -0.221 0.000 1.051 35 W CA -0.512 56.847 57.345 0.023 0.000 1.224 35 W CB 0.916 30.448 29.460 0.121 0.000 1.405 35 W HN 0.539 nan 8.180 nan 0.000 0.513 36 Y N 1.956 122.575 120.300 0.532 0.000 2.425 36 Y HA 0.336 4.885 4.550 -0.001 0.000 0.344 36 Y C -0.630 175.478 175.900 0.347 0.000 0.969 36 Y CA -1.556 56.773 58.100 0.383 0.000 1.052 36 Y CB 1.343 39.970 38.460 0.278 0.000 1.215 36 Y HN 0.361 nan 8.280 nan 0.000 0.451 37 Y N 2.885 123.298 120.300 0.188 0.000 2.387 37 Y HA 0.555 5.104 4.550 -0.001 0.000 0.330 37 Y C -0.719 175.154 175.900 -0.045 0.000 1.133 37 Y CA -0.926 57.062 58.100 -0.186 0.000 1.152 37 Y CB 1.449 39.739 38.460 -0.283 0.000 1.215 37 Y HN 0.661 nan 8.280 nan 0.000 0.466 38 Q N 6.010 125.207 119.800 -1.004 0.000 2.269 38 Q HA 0.377 4.717 4.340 -0.001 0.000 0.263 38 Q C -1.451 174.029 176.000 -0.867 0.000 0.983 38 Q CA -0.766 54.612 55.803 -0.710 0.000 0.777 38 Q CB 1.156 29.770 28.738 -0.208 0.000 1.273 38 Q HN 0.851 nan 8.270 nan 0.000 0.440 39 R N 3.766 123.851 120.500 -0.692 0.000 2.438 39 R HA 0.305 4.644 4.340 -0.001 0.000 0.287 39 R C -2.295 173.915 176.300 -0.149 0.000 1.077 39 R CA -1.519 54.407 56.100 -0.290 0.000 1.034 39 R CB 0.447 30.704 30.300 -0.071 0.000 0.993 39 R HN 0.427 nan 8.270 nan 0.000 0.459 40 P HA -0.012 nan 4.420 nan 0.000 0.265 40 P C 0.424 177.706 177.300 -0.031 0.000 1.193 40 P CA 0.716 63.790 63.100 -0.044 0.000 0.765 40 P CB 0.708 32.403 31.700 -0.007 0.000 0.823 41 G N 0.631 109.410 108.800 -0.035 0.000 2.176 41 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.253 41 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.253 41 G C 0.063 174.945 174.900 -0.030 0.000 0.979 41 G CA -0.242 44.842 45.100 -0.026 0.000 0.641 41 G HN 0.521 nan 8.290 nan 0.000 0.530 42 Q N -0.133 119.639 119.800 -0.046 0.000 2.445 42 Q HA 0.707 5.046 4.340 -0.001 0.000 0.281 42 Q C -0.138 175.827 176.000 -0.059 0.000 1.101 42 Q CA -0.492 55.288 55.803 -0.039 0.000 0.833 42 Q CB 1.575 30.294 28.738 -0.032 0.000 1.416 42 Q HN 0.216 nan 8.270 nan 0.000 0.451 43 S N 1.766 117.442 115.700 -0.039 0.000 2.586 43 S HA 0.451 4.921 4.470 -0.001 0.000 0.274 43 S C -2.212 172.364 174.600 -0.039 0.000 1.281 43 S CA -0.857 57.315 58.200 -0.046 0.000 1.035 43 S CB 0.412 63.599 63.200 -0.021 0.000 0.962 43 S HN 0.308 nan 8.310 nan 0.000 0.512 44 P HA 0.119 nan 4.420 nan 0.000 0.267 44 P C -1.213 176.168 177.300 0.136 0.000 1.201 44 P CA -0.132 62.971 63.100 0.005 0.000 0.775 44 P CB 0.349 32.004 31.700 -0.074 0.000 0.854 45 V N 3.465 123.523 119.914 0.240 0.000 2.531 45 V HA 0.207 4.327 4.120 -0.001 0.000 0.301 45 V C 0.013 176.299 176.094 0.319 0.000 1.034 45 V CA -0.890 61.569 62.300 0.266 0.000 0.865 45 V CB 1.603 33.577 31.823 0.251 0.000 0.995 45 V HN 0.388 nan 8.190 nan 0.000 0.424 46 L N 5.314 126.696 121.223 0.264 0.000 2.453 46 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 46 L C 0.464 177.389 176.870 0.091 0.000 1.182 46 L CA 0.955 55.833 54.840 0.063 0.000 0.858 46 L CB 0.372 42.468 42.059 0.062 0.000 1.120 46 L HN 0.661 nan 8.230 nan 0.000 0.474 47 L N 4.427 125.694 121.223 0.073 0.000 2.948 47 L HA 0.398 4.738 4.340 -0.001 0.000 0.259 47 L C -0.255 176.690 176.870 0.125 0.000 1.136 47 L CA -0.112 54.807 54.840 0.132 0.000 0.959 47 L CB 0.407 42.583 42.059 0.195 0.000 1.370 47 L HN 0.659 nan 8.230 nan 0.000 0.552 48 M N 0.173 119.857 119.600 0.140 0.000 2.366 48 M HA 0.329 4.809 4.480 -0.001 0.000 0.287 48 M C -1.948 174.449 176.300 0.161 0.000 1.083 48 M CA -0.446 54.937 55.300 0.137 0.000 0.934 48 M CB 1.428 34.176 32.600 0.247 0.000 1.852 48 M HN 0.106 nan 8.290 nan 0.000 0.502 49 Y N 1.174 121.470 120.300 -0.007 0.000 2.609 49 Y HA 0.765 5.314 4.550 -0.001 0.000 0.342 49 Y C -0.098 175.740 175.900 -0.102 0.000 1.058 49 Y CA -1.129 56.950 58.100 -0.034 0.000 1.055 49 Y CB 1.398 39.823 38.460 -0.058 0.000 1.292 49 Y HN 0.835 nan 8.280 nan 0.000 0.476 50 Q N 2.467 122.285 119.800 0.029 0.000 2.452 50 Q HA -0.255 4.085 4.340 -0.001 0.000 0.318 50 Q C -0.135 175.859 176.000 -0.010 0.000 1.386 50 Q CA 1.361 57.029 55.803 -0.225 0.000 0.872 50 Q CB -1.307 27.118 28.738 -0.522 0.000 1.151 50 Q HN 0.934 nan 8.270 nan 0.000 0.417 51 D N -2.566 117.989 120.400 0.258 0.000 3.324 51 D HA -0.304 4.335 4.640 -0.001 0.000 0.183 51 D C 0.533 177.061 176.300 0.380 0.000 1.646 51 D CA 2.545 56.783 54.000 0.397 0.000 2.139 51 D CB -1.325 39.795 40.800 0.533 0.000 1.346 51 D HN 0.642 nan 8.370 nan 0.000 0.405 52 F N -1.402 118.554 119.950 0.009 0.000 3.022 52 F HA 0.436 4.963 4.527 -0.001 0.000 0.351 52 F C -0.079 175.627 175.800 -0.155 0.000 1.170 52 F CA -0.882 57.097 58.000 -0.034 0.000 1.066 52 F CB 0.306 39.303 39.000 -0.006 0.000 1.297 52 F HN -0.289 nan 8.300 nan 0.000 0.519 53 K N 2.333 122.216 120.400 -0.861 0.000 2.201 53 K HA 0.470 4.790 4.320 -0.001 0.000 0.278 53 K C -0.264 175.947 176.600 -0.648 0.000 1.027 53 K CA -0.440 55.285 56.287 -0.937 0.000 0.909 53 K CB 1.096 32.737 32.500 -1.431 0.000 1.062 53 K HN 0.162 nan 8.250 nan 0.000 0.465 54 R N 3.492 123.813 120.500 -0.298 0.000 2.265 54 R HA 0.211 4.551 4.340 -0.001 0.000 0.314 54 R C -2.222 174.119 176.300 0.069 0.000 1.053 54 R CA -1.911 54.141 56.100 -0.079 0.000 0.931 54 R CB 0.425 30.711 30.300 -0.024 0.000 1.024 54 R HN 0.400 nan 8.270 nan 0.000 0.457 55 P HA -0.065 nan 4.420 nan 0.000 0.265 55 P C -0.574 176.788 177.300 0.103 0.000 1.187 55 P CA 0.090 63.308 63.100 0.196 0.000 0.766 55 P CB 0.490 32.282 31.700 0.155 0.000 0.820 56 S N 1.540 117.290 115.700 0.084 0.000 2.573 56 S HA 0.241 4.710 4.470 -0.001 0.000 0.297 56 S C 1.597 176.225 174.600 0.047 0.000 1.280 56 S CA 0.264 58.496 58.200 0.053 0.000 1.061 56 S CB -0.545 62.679 63.200 0.041 0.000 0.812 56 S HN 1.018 nan 8.310 nan 0.000 0.500 57 G N 1.433 110.255 108.800 0.037 0.000 2.234 57 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 57 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 57 G C 0.116 175.036 174.900 0.033 0.000 0.987 57 G CA 0.087 45.207 45.100 0.033 0.000 0.625 57 G HN 0.679 nan 8.290 nan 0.000 0.532 58 I N 3.688 124.282 120.570 0.040 0.000 2.436 58 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 58 I C -1.179 174.950 176.117 0.020 0.000 1.083 58 I CA -2.438 58.884 61.300 0.035 0.000 1.372 58 I CB 0.366 38.396 38.000 0.050 0.000 1.408 58 I HN 0.038 nan 8.210 nan 0.000 0.516 59 P HA 0.104 nan 4.420 nan 0.000 0.271 59 P C 0.375 177.675 177.300 -0.001 0.000 1.233 59 P CA -0.180 62.922 63.100 0.003 0.000 0.789 59 P CB 0.887 32.584 31.700 -0.004 0.000 0.951 60 E N 0.772 120.971 120.200 -0.001 0.000 2.204 60 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 60 E C 1.860 178.453 176.600 -0.011 0.000 0.989 60 E CA 0.793 57.192 56.400 -0.002 0.000 0.824 60 E CB -0.283 29.417 29.700 0.000 0.000 0.756 60 E HN 0.474 nan 8.360 nan 0.000 0.477 61 R N 0.548 121.038 120.500 -0.017 0.000 2.211 61 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 61 R C 0.332 176.608 176.300 -0.040 0.000 1.144 61 R CA 0.673 56.756 56.100 -0.028 0.000 0.992 61 R CB -0.404 29.878 30.300 -0.031 0.000 0.869 61 R HN 0.016 nan 8.270 nan 0.000 0.462 62 L N 2.189 123.392 121.223 -0.035 0.000 2.290 62 L HA 0.246 4.586 4.340 -0.001 0.000 0.284 62 L C 0.188 177.037 176.870 -0.035 0.000 1.078 62 L CA 0.047 54.859 54.840 -0.046 0.000 0.815 62 L CB 1.125 43.167 42.059 -0.029 0.000 1.162 62 L HN 0.192 nan 8.230 nan 0.000 0.435 63 S N 1.174 116.841 115.700 -0.054 0.000 2.549 63 S HA 0.938 5.408 4.470 -0.001 0.000 0.280 63 S C -0.257 174.326 174.600 -0.028 0.000 1.109 63 S CA -0.682 57.507 58.200 -0.018 0.000 0.905 63 S CB 2.292 65.486 63.200 -0.011 0.000 1.081 63 S HN 0.739 nan 8.310 nan 0.000 0.477 64 G N 0.327 109.164 108.800 0.062 0.000 2.537 64 G HA2 0.817 4.776 3.960 -0.001 0.000 0.308 64 G HA3 0.817 4.776 3.960 -0.001 0.000 0.308 64 G C -0.770 174.227 174.900 0.163 0.000 1.237 64 G CA -0.574 44.594 45.100 0.113 0.000 0.968 64 G HN 1.686 nan 8.290 nan 0.000 0.481 65 S N -0.847 114.955 115.700 0.170 0.000 2.615 65 S HA 0.754 5.223 4.470 -0.001 0.000 0.268 65 S C -1.426 173.262 174.600 0.147 0.000 1.146 65 S CA -1.028 57.236 58.200 0.108 0.000 0.818 65 S CB 2.255 65.472 63.200 0.027 0.000 1.111 65 S HN 1.017 nan 8.310 nan 0.000 0.465 66 K N 0.023 120.479 120.400 0.093 0.000 2.565 66 K HA 0.716 5.036 4.320 -0.001 0.000 0.251 66 K C -1.831 174.800 176.600 0.051 0.000 0.956 66 K CA -0.146 56.205 56.287 0.106 0.000 0.809 66 K CB 2.185 34.765 32.500 0.133 0.000 1.267 66 K HN 0.753 nan 8.250 nan 0.000 0.438 67 S N 3.222 118.952 115.700 0.051 0.000 2.779 67 S HA 0.644 5.114 4.470 -0.001 0.000 0.293 67 S C 0.233 174.847 174.600 0.024 0.000 1.150 67 S CA 0.400 58.616 58.200 0.026 0.000 1.057 67 S CB 0.378 63.590 63.200 0.020 0.000 1.021 67 S HN 1.210 nan 8.310 nan 0.000 0.485 68 G N 5.038 113.844 108.800 0.010 0.000 2.596 68 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.304 68 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.304 68 G C 0.324 175.226 174.900 0.002 0.000 1.189 68 G CA 0.775 45.875 45.100 0.001 0.000 0.986 68 G HN 0.636 nan 8.290 nan 0.000 0.548 69 K N 1.482 121.884 120.400 0.005 0.000 2.410 69 K HA 0.415 4.735 4.320 -0.001 0.000 0.200 69 K C 0.263 176.886 176.600 0.039 0.000 1.023 69 K CA 0.774 57.062 56.287 0.003 0.000 1.149 69 K CB 0.489 32.983 32.500 -0.011 0.000 0.859 69 K HN 0.420 nan 8.250 nan 0.000 0.514 70 T N 0.718 115.306 114.554 0.057 0.000 2.809 70 T HA 0.621 4.971 4.350 -0.001 0.000 0.284 70 T C -0.750 174.028 174.700 0.131 0.000 0.992 70 T CA -0.834 61.322 62.100 0.093 0.000 0.957 70 T CB 1.625 70.541 68.868 0.080 0.000 0.942 70 T HN 0.099 nan 8.240 nan 0.000 0.439 71 A N 2.899 125.836 122.820 0.195 0.000 2.295 71 A HA 0.836 5.156 4.320 -0.001 0.000 0.318 71 A C 0.077 177.897 177.584 0.393 0.000 1.134 71 A CA -0.605 51.608 52.037 0.293 0.000 0.827 71 A CB 0.788 19.985 19.000 0.328 0.000 1.136 71 A HN 0.682 nan 8.150 nan 0.000 0.493 72 T N 1.712 116.472 114.554 0.344 0.000 2.928 72 T HA 0.461 4.811 4.350 -0.001 0.000 0.296 72 T C -1.059 173.617 174.700 -0.040 0.000 1.000 72 T CA -0.216 61.981 62.100 0.162 0.000 0.989 72 T CB 1.034 69.937 68.868 0.059 0.000 1.005 72 T HN 0.633 nan 8.240 nan 0.000 0.442 73 L N 3.562 124.477 121.223 -0.513 0.000 2.282 73 L HA 0.705 5.044 4.340 -0.001 0.000 0.288 73 L C -0.406 176.177 176.870 -0.478 0.000 1.033 73 L CA 0.239 54.596 54.840 -0.805 0.000 0.807 73 L CB 1.293 42.290 42.059 -1.770 0.000 1.209 73 L HN 0.579 nan 8.230 nan 0.000 0.423 74 T N 6.481 120.852 114.554 -0.306 0.000 2.786 74 T HA 0.591 4.941 4.350 -0.001 0.000 0.283 74 T C -0.489 174.099 174.700 -0.187 0.000 0.992 74 T CA -0.068 61.905 62.100 -0.212 0.000 0.954 74 T CB 0.651 69.442 68.868 -0.128 0.000 0.934 74 T HN 0.351 nan 8.240 nan 0.000 0.440 75 I N 3.392 123.848 120.570 -0.191 0.000 2.330 75 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 75 I C 0.740 176.796 176.117 -0.101 0.000 1.001 75 I CA -0.424 60.790 61.300 -0.143 0.000 1.193 75 I CB 1.433 39.338 38.000 -0.159 0.000 1.345 75 I HN 0.606 nan 8.210 nan 0.000 0.461 76 S N 3.826 119.482 115.700 -0.073 0.000 2.687 76 S HA 0.697 5.167 4.470 -0.001 0.000 0.283 76 S C 0.946 175.520 174.600 -0.044 0.000 1.170 76 S CA -0.112 58.055 58.200 -0.055 0.000 1.008 76 S CB 1.412 64.586 63.200 -0.043 0.000 1.026 76 S HN 1.389 nan 8.310 nan 0.000 0.541 77 G N 1.750 110.530 108.800 -0.034 0.000 2.390 77 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.299 77 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.299 77 G C 0.133 175.018 174.900 -0.025 0.000 1.002 77 G CA 0.290 45.375 45.100 -0.025 0.000 0.979 77 G HN 1.112 nan 8.290 nan 0.000 0.513 78 T N 1.061 115.597 114.554 -0.030 0.000 2.871 78 T HA 0.375 4.725 4.350 -0.001 0.000 0.296 78 T C 0.644 175.342 174.700 -0.004 0.000 0.998 78 T CA 0.977 63.061 62.100 -0.026 0.000 1.162 78 T CB 1.153 70.000 68.868 -0.034 0.000 0.947 78 T HN 0.872 nan 8.240 nan 0.000 0.536 79 Q N 1.873 121.676 119.800 0.005 0.000 2.892 79 Q HA 0.490 4.830 4.340 -0.001 0.000 0.307 79 Q C 1.066 177.094 176.000 0.047 0.000 1.039 79 Q CA -0.841 54.976 55.803 0.023 0.000 0.792 79 Q CB 0.453 29.200 28.738 0.015 0.000 1.504 79 Q HN 0.372 nan 8.270 nan 0.000 0.487 80 S N 0.082 115.818 115.700 0.060 0.000 2.381 80 S HA -0.161 4.308 4.470 -0.001 0.000 0.230 80 S C 1.840 176.495 174.600 0.091 0.000 1.052 80 S CA 1.877 60.130 58.200 0.087 0.000 1.068 80 S CB -0.472 62.775 63.200 0.077 0.000 0.918 80 S HN 0.514 nan 8.310 nan 0.000 0.448 81 L N 1.468 122.727 121.223 0.060 0.000 2.127 81 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 81 L C 1.730 178.619 176.870 0.031 0.000 1.089 81 L CA 1.326 56.196 54.840 0.051 0.000 0.757 81 L CB -0.807 41.262 42.059 0.017 0.000 0.899 81 L HN 0.338 nan 8.230 nan 0.000 0.434 82 D N -0.079 120.334 120.400 0.022 0.000 2.350 82 D HA -0.072 4.567 4.640 -0.001 0.000 0.216 82 D C 0.610 177.054 176.300 0.240 0.000 0.968 82 D CA 0.480 54.497 54.000 0.027 0.000 0.894 82 D CB -0.003 40.819 40.800 0.035 0.000 0.909 82 D HN 0.464 nan 8.370 nan 0.000 0.520 83 E N 0.515 120.859 120.200 0.240 0.000 2.415 83 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 83 E C 0.690 177.522 176.600 0.387 0.000 0.995 83 E CA 0.077 56.648 56.400 0.286 0.000 0.915 83 E CB 1.006 30.826 29.700 0.201 0.000 0.951 83 E HN 0.187 nan 8.360 nan 0.000 0.449 84 G N 3.198 112.215 108.800 0.362 0.000 2.351 84 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.279 84 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.279 84 G C -1.644 173.316 174.900 0.100 0.000 1.297 84 G CA -0.887 44.308 45.100 0.159 0.000 0.886 84 G HN 0.454 nan 8.290 nan 0.000 0.493 85 D N 0.067 120.363 120.400 -0.173 0.000 2.163 85 D HA 0.591 5.231 4.640 -0.001 0.000 0.248 85 D C -1.174 174.930 176.300 -0.327 0.000 1.035 85 D CA 0.253 54.159 54.000 -0.156 0.000 0.872 85 D CB 1.826 42.530 40.800 -0.160 0.000 1.183 85 D HN 0.238 nan 8.370 nan 0.000 0.445 86 Y N 0.783 120.988 120.300 -0.158 0.000 2.376 86 Y HA 0.349 4.898 4.550 -0.001 0.000 0.340 86 Y C -0.621 175.221 175.900 -0.097 0.000 0.965 86 Y CA -0.821 57.329 58.100 0.084 0.000 1.078 86 Y CB 1.399 39.975 38.460 0.193 0.000 1.193 86 Y HN 0.236 nan 8.280 nan 0.000 0.452 87 Y N 1.740 122.347 120.300 0.512 0.000 2.376 87 Y HA 0.520 5.069 4.550 -0.001 0.000 0.340 87 Y C 0.050 176.167 175.900 0.361 0.000 0.965 87 Y CA -1.369 56.963 58.100 0.388 0.000 1.078 87 Y CB 1.356 39.942 38.460 0.209 0.000 1.193 87 Y HN 0.746 nan 8.280 nan 0.000 0.452 88 c N 1.797 120.449 118.600 0.088 0.000 2.398 88 c HA 0.902 5.471 4.570 -0.001 0.000 0.364 88 c C -0.472 173.593 174.090 -0.041 0.000 1.219 88 c CA -0.606 55.408 56.329 -0.525 0.000 2.312 88 c CB 0.369 42.213 42.510 -1.109 0.000 2.428 88 c HN 0.952 nan 8.230 nan 0.000 0.564 89 Q N 2.230 121.965 119.800 -0.108 0.000 2.462 89 Q HA 0.867 5.206 4.340 -0.001 0.000 0.285 89 Q C -1.027 174.849 176.000 -0.207 0.000 1.035 89 Q CA -0.423 55.281 55.803 -0.166 0.000 0.799 89 Q CB 1.833 30.445 28.738 -0.211 0.000 1.452 89 Q HN 1.571 nan 8.270 nan 0.000 0.404 90 A N 0.511 123.129 122.820 -0.336 0.000 2.534 90 A HA 0.843 5.162 4.320 -0.001 0.000 0.300 90 A C -2.093 175.243 177.584 -0.413 0.000 1.223 90 A CA -0.897 51.038 52.037 -0.170 0.000 0.666 90 A CB 0.857 19.887 19.000 0.049 0.000 1.316 90 A HN 0.664 nan 8.150 nan 0.000 0.468 91 W N -0.265 121.035 121.300 0.001 0.000 2.761 91 W HA 0.614 5.274 4.660 -0.001 0.000 0.340 91 W C -0.839 175.716 176.519 0.059 0.000 1.072 91 W CA 0.205 57.542 57.345 -0.014 0.000 1.215 91 W CB 1.832 31.309 29.460 0.028 0.000 1.420 91 W HN 0.685 nan 8.180 nan 0.000 0.519 92 D N 0.916 121.469 120.400 0.255 0.000 2.481 92 D HA 0.725 5.364 4.640 -0.001 0.000 0.244 92 D C -1.335 175.105 176.300 0.233 0.000 1.057 92 D CA -0.534 53.622 54.000 0.261 0.000 0.848 92 D CB 1.867 42.745 40.800 0.131 0.000 1.388 92 D HN 0.396 nan 8.370 nan 0.000 0.475 93 A N 2.022 124.953 122.820 0.185 0.000 2.371 93 A HA 0.607 4.927 4.320 -0.001 0.000 0.311 93 A C -0.040 177.597 177.584 0.089 0.000 1.068 93 A CA -0.398 51.711 52.037 0.120 0.000 0.744 93 A CB 1.910 20.961 19.000 0.085 0.000 1.239 93 A HN 0.438 nan 8.150 nan 0.000 0.435 94 S N 1.911 117.651 115.700 0.067 0.000 3.517 94 S HA 0.491 4.961 4.470 -0.001 0.000 0.173 94 S C 1.121 175.742 174.600 0.034 0.000 0.785 94 S CA 0.931 59.161 58.200 0.050 0.000 0.932 94 S CB -0.673 62.556 63.200 0.047 0.000 1.213 94 S HN 2.457 nan 8.310 nan 0.000 0.772 95 G N 2.850 111.654 108.800 0.006 0.000 2.903 95 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.332 95 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.332 95 G C -0.173 174.733 174.900 0.011 0.000 0.190 95 G CA 0.866 45.971 45.100 0.007 0.000 1.231 95 G HN 0.533 nan 8.290 nan 0.000 0.363 96 T N 4.321 118.881 114.554 0.010 0.000 2.761 96 T HA 0.263 4.612 4.350 -0.001 0.000 0.296 96 T C 0.847 175.562 174.700 0.025 0.000 0.934 96 T CA 0.081 62.190 62.100 0.015 0.000 1.091 96 T CB 0.549 69.421 68.868 0.006 0.000 0.896 96 T HN 0.483 nan 8.240 nan 0.000 0.515 97 K N 3.830 124.250 120.400 0.034 0.000 2.227 97 K HA 0.435 4.754 4.320 -0.001 0.000 0.280 97 K C -0.466 176.177 176.600 0.072 0.000 1.041 97 K CA -0.444 55.870 56.287 0.045 0.000 0.905 97 K CB 1.014 33.536 32.500 0.036 0.000 1.068 97 K HN 0.446 nan 8.250 nan 0.000 0.470 98 L N 2.404 123.684 121.223 0.096 0.000 2.317 98 L HA 0.404 4.744 4.340 -0.001 0.000 0.281 98 L C -0.179 176.790 176.870 0.165 0.000 1.024 98 L CA -0.578 54.370 54.840 0.180 0.000 0.810 98 L CB 1.949 44.145 42.059 0.229 0.000 1.240 98 L HN 0.584 nan 8.230 nan 0.000 0.427 99 T N 2.010 116.661 114.554 0.163 0.000 2.841 99 T HA 0.388 4.738 4.350 -0.001 0.000 0.285 99 T C -0.350 174.228 174.700 -0.204 0.000 0.991 99 T CA -0.419 61.672 62.100 -0.015 0.000 0.966 99 T CB 2.027 70.864 68.868 -0.051 0.000 0.962 99 T HN 0.134 nan 8.240 nan 0.000 0.438 100 V N 5.284 124.926 119.914 -0.454 0.000 2.406 100 V HA 0.425 4.544 4.120 -0.001 0.000 0.272 100 V C -0.126 175.547 176.094 -0.703 0.000 1.043 100 V CA -0.574 61.196 62.300 -0.884 0.000 0.915 100 V CB 0.628 31.881 31.823 -0.951 0.000 0.988 100 V HN 0.676 nan 8.190 nan 0.000 0.466 101 L N 5.545 126.310 121.223 -0.764 0.000 2.325 101 L HA 0.661 5.001 4.340 -0.001 0.000 0.278 101 L C -0.791 175.666 176.870 -0.688 0.000 1.023 101 L CA -0.235 54.249 54.840 -0.592 0.000 0.811 101 L CB 1.543 43.268 42.059 -0.558 0.000 1.249 101 L HN 0.417 nan 8.230 nan 0.000 0.431 102 F N -0.055 119.777 119.950 -0.196 0.000 2.540 102 F HA 0.588 5.115 4.527 -0.001 0.000 0.317 102 F C 0.995 176.772 175.800 -0.037 0.000 1.104 102 F CA -0.701 57.232 58.000 -0.110 0.000 0.913 102 F CB 2.019 40.947 39.000 -0.118 0.000 1.170 102 F HN 0.533 nan 8.300 nan 0.000 0.450 103 G N 0.943 109.880 108.800 0.227 0.000 2.750 103 G HA2 0.004 3.963 3.960 -0.001 0.000 0.250 103 G HA3 0.004 3.963 3.960 -0.001 0.000 0.250 103 G C 0.246 175.305 174.900 0.264 0.000 1.230 103 G CA -0.355 44.856 45.100 0.185 0.000 0.883 103 G HN 0.702 nan 8.290 nan 0.000 0.573 104 D N 0.072 120.582 120.400 0.184 0.000 2.340 104 D HA 0.242 4.881 4.640 -0.001 0.000 0.220 104 D C 1.647 178.046 176.300 0.166 0.000 1.039 104 D CA 1.261 55.371 54.000 0.183 0.000 0.866 104 D CB 0.198 41.062 40.800 0.105 0.000 0.913 104 D HN 0.880 nan 8.370 nan 0.000 0.523 105 G N 1.205 110.035 108.800 0.050 0.000 2.615 105 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 105 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 105 G C -0.489 174.314 174.900 -0.163 0.000 1.339 105 G CA -0.660 44.202 45.100 -0.396 0.000 0.884 105 G HN 0.309 nan 8.290 nan 0.000 0.559 106 R N -1.082 119.433 120.500 0.025 0.000 2.518 106 R HA 0.630 4.970 4.340 -0.001 0.000 0.296 106 R C -1.004 175.340 176.300 0.074 0.000 1.080 106 R CA -0.705 55.428 56.100 0.056 0.000 0.922 106 R CB 1.062 31.372 30.300 0.017 0.000 1.184 106 R HN 1.063 nan 8.270 nan 0.000 0.445 107 L N 3.563 124.878 121.223 0.153 0.000 2.281 107 L HA 0.529 4.869 4.340 -0.001 0.000 0.285 107 L C -0.858 176.069 176.870 0.096 0.000 1.074 107 L CA 0.692 55.593 54.840 0.102 0.000 0.817 107 L CB 1.438 43.584 42.059 0.146 0.000 1.168 107 L HN 0.721 nan 8.230 nan 0.000 0.434 108 T N 4.643 119.224 114.554 0.046 0.000 2.797 108 T HA 0.569 4.918 4.350 -0.001 0.000 0.279 108 T C -0.599 174.140 174.700 0.065 0.000 0.991 108 T CA -0.451 61.678 62.100 0.049 0.000 0.979 108 T CB 1.506 70.376 68.868 0.003 0.000 0.943 108 T HN 0.321 nan 8.240 nan 0.000 0.444 109 V N 4.816 124.792 119.914 0.103 0.000 2.334 109 V HA 0.325 4.445 4.120 -0.001 0.000 0.281 109 V C -0.003 176.206 176.094 0.190 0.000 1.016 109 V CA -0.775 61.594 62.300 0.115 0.000 0.832 109 V CB 1.056 32.943 31.823 0.107 0.000 0.999 109 V HN 0.770 nan 8.190 nan 0.000 0.439 110 L N 4.897 126.230 121.223 0.184 0.000 2.387 110 L HA 0.354 4.694 4.340 -0.001 0.000 0.267 110 L C 1.489 178.454 176.870 0.159 0.000 1.197 110 L CA 0.055 55.065 54.840 0.285 0.000 1.070 110 L CB 0.314 42.511 42.059 0.228 0.000 1.349 110 L HN 0.794 nan 8.230 nan 0.000 0.422 111 G N 2.666 111.545 108.800 0.132 0.000 3.383 111 G HA2 0.189 4.149 3.960 -0.001 0.000 0.251 111 G HA3 0.189 4.149 3.960 -0.001 0.000 0.251 111 G C 0.274 175.057 174.900 -0.195 0.000 1.203 111 G CA 0.037 45.127 45.100 -0.018 0.000 0.852 111 G HN 0.643 nan 8.290 nan 0.000 0.531 112 Q N -1.056 118.522 119.800 -0.371 0.000 2.874 112 Q HA 0.432 4.772 4.340 -0.001 0.000 0.303 112 Q C -3.314 172.492 176.000 -0.323 0.000 0.876 112 Q CA -1.501 54.053 55.803 -0.416 0.000 0.765 112 Q CB 0.904 29.309 28.738 -0.555 0.000 1.478 112 Q HN -0.002 nan 8.270 nan 0.000 0.434 113 P HA 0.228 nan 4.420 nan 0.000 0.281 113 P C -1.146 176.230 177.300 0.127 0.000 1.281 113 P CA -0.545 62.555 63.100 -0.000 0.000 0.811 113 P CB 0.693 32.398 31.700 0.007 0.000 1.154 114 K N 0.259 120.778 120.400 0.198 0.000 2.466 114 K HA 0.294 4.614 4.320 -0.001 0.000 0.278 114 K C -0.429 176.324 176.600 0.255 0.000 1.048 114 K CA 0.081 56.536 56.287 0.281 0.000 1.088 114 K CB -0.468 32.140 32.500 0.179 0.000 0.884 114 K HN 0.526 nan 8.250 nan 0.000 0.478 115 A N 3.974 127.005 122.820 0.352 0.000 2.323 115 A HA 0.570 4.889 4.320 -0.001 0.000 0.305 115 A C -0.317 177.415 177.584 0.247 0.000 1.275 115 A CA -0.669 51.514 52.037 0.244 0.000 0.804 115 A CB 1.094 20.212 19.000 0.198 0.000 1.152 115 A HN 0.844 nan 8.150 nan 0.000 0.487 116 A N 4.473 127.413 122.820 0.201 0.000 2.507 116 A HA 0.553 4.872 4.320 -0.001 0.000 0.235 116 A C -2.087 175.535 177.584 0.064 0.000 1.070 116 A CA -0.605 51.521 52.037 0.150 0.000 0.768 116 A CB -0.356 18.712 19.000 0.113 0.000 1.011 116 A HN 0.615 nan 8.150 nan 0.000 0.502 117 P HA 0.307 nan 4.420 nan 0.000 0.284 117 P C -0.589 176.731 177.300 0.034 0.000 1.258 117 P CA -0.316 62.810 63.100 0.043 0.000 0.824 117 P CB 1.449 33.034 31.700 -0.190 0.000 1.038 118 S N 0.781 116.522 115.700 0.069 0.000 2.565 118 S HA 0.618 5.088 4.470 -0.001 0.000 0.290 118 S C -0.182 174.429 174.600 0.018 0.000 1.150 118 S CA -0.704 57.513 58.200 0.028 0.000 1.058 118 S CB 1.009 64.225 63.200 0.027 0.000 1.032 118 S HN 0.259 nan 8.310 nan 0.000 0.510 119 V N 1.913 121.815 119.914 -0.021 0.000 2.680 119 V HA 0.675 4.794 4.120 -0.001 0.000 0.309 119 V C -0.353 175.705 176.094 -0.059 0.000 1.052 119 V CA -0.513 61.759 62.300 -0.046 0.000 0.908 119 V CB 2.089 33.860 31.823 -0.087 0.000 1.001 119 V HN 1.089 nan 8.190 nan 0.000 0.431 120 T N 5.352 119.868 114.554 -0.064 0.000 2.881 120 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 120 T C -1.097 173.516 174.700 -0.146 0.000 0.990 120 T CA -0.319 61.700 62.100 -0.135 0.000 0.976 120 T CB 1.472 70.266 68.868 -0.124 0.000 0.970 120 T HN 0.337 nan 8.240 nan 0.000 0.438 121 L N 3.994 125.093 121.223 -0.207 0.000 2.298 121 L HA 0.656 4.996 4.340 -0.001 0.000 0.284 121 L C -1.522 175.234 176.870 -0.190 0.000 1.013 121 L CA -0.832 53.949 54.840 -0.098 0.000 0.824 121 L CB 0.206 42.249 42.059 -0.025 0.000 1.221 121 L HN 0.545 nan 8.230 nan 0.000 0.418 122 F N 7.036 127.015 119.950 0.048 0.000 2.415 122 F HA 0.558 5.084 4.527 -0.000 0.000 0.348 122 F C -1.736 174.057 175.800 -0.012 0.000 1.119 122 F CA -1.781 56.233 58.000 0.023 0.000 1.069 122 F CB 1.088 40.092 39.000 0.006 0.000 1.124 122 F HN 0.431 nan 8.300 nan 0.000 0.472 123 P HA 0.194 nan 4.420 nan 0.000 0.274 123 P C -2.709 174.495 177.300 -0.160 0.000 1.246 123 P CA -1.627 61.429 63.100 -0.074 0.000 0.795 123 P CB 0.060 31.810 31.700 0.084 0.000 1.006 124 P HA -0.000 nan 4.420 nan 0.000 0.267 124 P C 0.265 177.473 177.300 -0.154 0.000 1.200 124 P CA 0.348 63.253 63.100 -0.324 0.000 0.772 124 P CB 0.029 31.422 31.700 -0.510 0.000 0.855 125 S N 0.587 116.232 115.700 -0.092 0.000 2.593 125 S HA 0.092 4.561 4.470 -0.001 0.000 0.269 125 S C 1.587 176.169 174.600 -0.031 0.000 1.334 125 S CA 0.166 58.344 58.200 -0.037 0.000 1.015 125 S CB 0.433 63.606 63.200 -0.045 0.000 0.912 125 S HN 0.537 nan 8.310 nan 0.000 0.541 126 S N 1.007 116.710 115.700 0.004 0.000 2.370 126 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 126 S C 1.452 176.051 174.600 -0.002 0.000 1.033 126 S CA 1.409 59.618 58.200 0.015 0.000 1.011 126 S CB -0.983 62.235 63.200 0.030 0.000 0.852 126 S HN 0.823 nan 8.310 nan 0.000 0.457 127 E N 1.074 121.267 120.200 -0.011 0.000 2.085 127 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 127 E C 2.225 178.808 176.600 -0.028 0.000 0.994 127 E CA 1.381 57.771 56.400 -0.017 0.000 0.801 127 E CB -0.263 29.424 29.700 -0.021 0.000 0.743 127 E HN 0.770 nan 8.360 nan 0.000 0.453 128 E N 0.611 120.784 120.200 -0.045 0.000 2.265 128 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 128 E C 2.025 178.593 176.600 -0.052 0.000 0.996 128 E CA 0.451 56.816 56.400 -0.059 0.000 0.832 128 E CB 0.081 29.730 29.700 -0.086 0.000 0.756 128 E HN 0.233 nan 8.360 nan 0.000 0.491 129 L N 0.101 121.302 121.223 -0.038 0.000 2.095 129 L HA -0.166 4.174 4.340 -0.001 0.000 0.204 129 L C 2.486 179.357 176.870 0.002 0.000 1.080 129 L CA 0.858 55.689 54.840 -0.016 0.000 0.759 129 L CB -0.164 41.903 42.059 0.012 0.000 0.914 129 L HN 0.077 nan 8.230 nan 0.000 0.439 130 Q N 0.204 120.005 119.800 0.003 0.000 2.096 130 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 130 Q C 2.206 178.204 176.000 -0.003 0.000 0.982 130 Q CA 1.716 57.522 55.803 0.005 0.000 0.850 130 Q CB -0.529 28.211 28.738 0.004 0.000 0.901 130 Q HN 0.476 nan 8.270 nan 0.000 0.422 131 A N 0.792 123.604 122.820 -0.013 0.000 2.272 131 A HA -0.141 4.179 4.320 -0.001 0.000 0.213 131 A C 0.622 178.195 177.584 -0.018 0.000 1.183 131 A CA 0.967 52.993 52.037 -0.018 0.000 0.719 131 A CB -0.758 18.225 19.000 -0.027 0.000 0.771 131 A HN 0.566 nan 8.150 nan 0.000 0.484 132 N N -2.237 116.456 118.700 -0.012 0.000 2.776 132 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 132 N C -0.333 175.166 175.510 -0.018 0.000 1.111 132 N CA 1.664 54.710 53.050 -0.006 0.000 0.711 132 N CB -1.394 37.093 38.487 -0.001 0.000 1.065 132 N HN 0.706 nan 8.380 nan 0.000 0.556 133 K N -0.954 119.424 120.400 -0.037 0.000 2.439 133 K HA 0.889 5.208 4.320 -0.001 0.000 0.260 133 K C -1.390 175.149 176.600 -0.102 0.000 1.032 133 K CA -0.401 55.851 56.287 -0.060 0.000 0.882 133 K CB 1.893 34.355 32.500 -0.064 0.000 1.420 133 K HN 0.133 nan 8.250 nan 0.000 0.455 134 A N 0.874 123.610 122.820 -0.139 0.000 2.437 134 A HA 0.588 4.908 4.320 -0.001 0.000 0.293 134 A C -1.359 176.075 177.584 -0.250 0.000 1.038 134 A CA -0.523 51.371 52.037 -0.238 0.000 0.708 134 A CB 1.573 20.417 19.000 -0.260 0.000 1.251 134 A HN 0.451 nan 8.150 nan 0.000 0.409 135 T N 2.907 117.299 114.554 -0.270 0.000 2.928 135 T HA 0.548 4.898 4.350 -0.001 0.000 0.296 135 T C -0.686 173.879 174.700 -0.225 0.000 1.000 135 T CA -0.294 61.679 62.100 -0.212 0.000 0.989 135 T CB 0.943 69.749 68.868 -0.103 0.000 1.005 135 T HN 0.500 nan 8.240 nan 0.000 0.442 136 L N 2.975 124.061 121.223 -0.228 0.000 2.282 136 L HA 0.687 5.027 4.340 -0.001 0.000 0.288 136 L C -0.434 176.494 176.870 0.096 0.000 1.033 136 L CA -1.075 53.710 54.840 -0.092 0.000 0.807 136 L CB 1.408 43.402 42.059 -0.109 0.000 1.209 136 L HN 0.351 nan 8.230 nan 0.000 0.423 137 V N 1.985 122.014 119.914 0.191 0.000 2.417 137 V HA 0.272 4.391 4.120 -0.001 0.000 0.291 137 V C -0.288 175.936 176.094 0.216 0.000 1.024 137 V CA -0.620 61.776 62.300 0.160 0.000 0.861 137 V CB 1.726 33.638 31.823 0.147 0.000 0.985 137 V HN 0.899 nan 8.190 nan 0.000 0.436 138 c N 7.655 126.329 118.600 0.124 0.000 2.293 138 c HA 0.692 5.261 4.570 -0.001 0.000 0.323 138 c C -0.373 173.698 174.090 -0.032 0.000 1.240 138 c CA -0.512 55.841 56.329 0.039 0.000 1.497 138 c CB -0.943 41.519 42.510 -0.080 0.000 2.171 138 c HN 0.877 nan 8.230 nan 0.000 0.465 139 L N 8.100 129.334 121.223 0.018 0.000 2.280 139 L HA 0.560 4.899 4.340 -0.001 0.000 0.287 139 L C -0.078 176.817 176.870 0.043 0.000 1.023 139 L CA -0.398 54.462 54.840 0.034 0.000 0.819 139 L CB 1.003 43.125 42.059 0.105 0.000 1.212 139 L HN 0.526 nan 8.230 nan 0.000 0.420 140 I N 2.125 122.739 120.570 0.073 0.000 2.336 140 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 140 I C 0.303 176.575 176.117 0.257 0.000 0.991 140 I CA -0.089 61.301 61.300 0.150 0.000 1.227 140 I CB 1.343 39.441 38.000 0.163 0.000 1.366 140 I HN 0.622 nan 8.210 nan 0.000 0.466 141 S N 2.986 118.830 115.700 0.240 0.000 2.651 141 S HA 0.488 4.957 4.470 -0.001 0.000 0.279 141 S C -0.631 174.045 174.600 0.128 0.000 1.148 141 S CA -0.722 57.554 58.200 0.126 0.000 0.837 141 S CB 2.160 65.389 63.200 0.048 0.000 1.138 141 S HN 0.638 nan 8.310 nan 0.000 0.478 142 D N 0.406 120.775 120.400 -0.052 0.000 2.737 142 D HA -0.118 4.521 4.640 -0.001 0.000 0.238 142 D C -0.548 175.788 176.300 0.060 0.000 1.157 142 D CA 1.598 55.581 54.000 -0.029 0.000 0.694 142 D CB -1.678 39.133 40.800 0.019 0.000 1.021 142 D HN 0.612 nan 8.370 nan 0.000 0.420 143 F N -1.494 118.462 119.950 0.011 0.000 2.603 143 F HA 0.774 5.301 4.527 -0.001 0.000 0.317 143 F C -0.959 174.932 175.800 0.153 0.000 1.066 143 F CA -1.417 56.542 58.000 -0.068 0.000 0.941 143 F CB 1.804 40.555 39.000 -0.415 0.000 1.291 143 F HN -0.095 nan 8.300 nan 0.000 0.472 144 Y N 1.960 122.448 120.300 0.312 0.000 2.436 144 Y HA 0.546 5.096 4.550 -0.001 0.000 0.327 144 Y C -3.041 173.170 175.900 0.517 0.000 1.138 144 Y CA -2.219 56.117 58.100 0.393 0.000 1.042 144 Y CB 2.679 41.288 38.460 0.250 0.000 1.302 144 Y HN 0.470 nan 8.280 nan 0.000 0.439 145 P HA 0.260 nan 4.420 nan 0.000 0.276 145 P C -0.300 176.891 177.300 -0.183 0.000 1.252 145 P CA -0.317 62.342 63.100 -0.735 0.000 0.802 145 P CB 0.887 32.240 31.700 -0.577 0.000 1.035 146 G N 0.237 108.606 108.800 -0.718 0.000 2.778 146 G HA2 0.438 4.398 3.960 -0.001 0.000 0.287 146 G HA3 0.438 4.398 3.960 -0.001 0.000 0.287 146 G C -0.323 174.374 174.900 -0.338 0.000 0.747 146 G CA 0.080 44.609 45.100 -0.951 0.000 1.961 146 G HN 0.655 nan 8.290 nan 0.000 0.539 147 A N 1.176 124.029 122.820 0.056 0.000 2.511 147 A HA 0.604 4.924 4.320 -0.001 0.000 0.292 147 A C -0.611 176.993 177.584 0.033 0.000 1.045 147 A CA -0.143 51.901 52.037 0.011 0.000 0.870 147 A CB 0.749 19.711 19.000 -0.063 0.000 1.361 147 A HN 1.723 nan 8.150 nan 0.000 0.396 148 V N -0.408 119.483 119.914 -0.038 0.000 3.078 148 V HA 1.006 5.125 4.120 -0.001 0.000 0.311 148 V C -0.229 175.816 176.094 -0.082 0.000 1.138 148 V CA -0.137 62.081 62.300 -0.137 0.000 1.007 148 V CB 1.628 33.213 31.823 -0.397 0.000 1.045 148 V HN 1.686 nan 8.190 nan 0.000 0.432 149 T N -0.348 114.152 114.554 -0.089 0.000 2.887 149 T HA 0.857 5.207 4.350 -0.001 0.000 0.288 149 T C -0.823 173.829 174.700 -0.080 0.000 1.021 149 T CA -0.705 61.361 62.100 -0.057 0.000 1.000 149 T CB 1.646 70.493 68.868 -0.036 0.000 1.034 149 T HN 1.177 nan 8.240 nan 0.000 0.467 150 V N 1.315 121.196 119.914 -0.056 0.000 2.656 150 V HA 0.872 4.992 4.120 -0.001 0.000 0.307 150 V C -0.040 176.018 176.094 -0.059 0.000 1.051 150 V CA -0.978 61.262 62.300 -0.100 0.000 0.893 150 V CB 1.410 33.171 31.823 -0.103 0.000 0.999 150 V HN 1.385 nan 8.190 nan 0.000 0.426 151 A N 3.412 126.160 122.820 -0.119 0.000 2.393 151 A HA 0.850 5.169 4.320 -0.001 0.000 0.306 151 A C -1.641 175.868 177.584 -0.125 0.000 1.050 151 A CA -0.533 51.482 52.037 -0.036 0.000 0.724 151 A CB 1.044 20.038 19.000 -0.010 0.000 1.248 151 A HN 0.784 nan 8.150 nan 0.000 0.424 152 W N 1.286 122.605 121.300 0.031 0.000 2.512 152 W HA 0.651 5.310 4.660 -0.001 0.000 0.335 152 W C 0.255 176.803 176.519 0.048 0.000 1.088 152 W CA -0.080 57.299 57.345 0.057 0.000 1.236 152 W CB 1.715 31.223 29.460 0.080 0.000 1.307 152 W HN 0.525 nan 8.180 nan 0.000 0.567 153 K N 1.797 122.392 120.400 0.325 0.000 2.513 153 K HA 0.630 4.950 4.320 -0.001 0.000 0.251 153 K C -1.214 175.412 176.600 0.044 0.000 0.939 153 K CA -0.992 55.383 56.287 0.146 0.000 0.793 153 K CB 2.099 34.632 32.500 0.055 0.000 1.241 153 K HN 0.436 nan 8.250 nan 0.000 0.431 154 A N 2.955 125.664 122.820 -0.185 0.000 2.322 154 A HA 0.312 4.631 4.320 -0.001 0.000 0.327 154 A C -0.474 176.937 177.584 -0.288 0.000 1.394 154 A CA -0.167 51.453 52.037 -0.695 0.000 0.921 154 A CB 0.019 18.278 19.000 -1.235 0.000 1.153 154 A HN 0.863 nan 8.150 nan 0.000 0.523 155 D N 2.159 122.453 120.400 -0.176 0.000 2.737 155 D HA -0.175 4.464 4.640 -0.001 0.000 0.238 155 D C 0.877 177.170 176.300 -0.012 0.000 1.157 155 D CA 1.677 55.660 54.000 -0.030 0.000 0.694 155 D CB -1.233 39.601 40.800 0.056 0.000 1.021 155 D HN 0.868 nan 8.370 nan 0.000 0.420 156 S N -2.283 113.405 115.700 -0.020 0.000 2.361 156 S HA -0.262 4.208 4.470 -0.001 0.000 0.247 156 S C 0.529 175.131 174.600 0.003 0.000 1.218 156 S CA 1.431 59.628 58.200 -0.005 0.000 1.502 156 S CB -0.618 62.581 63.200 -0.002 0.000 1.893 156 S HN 0.549 nan 8.310 nan 0.000 0.610 157 S N 3.317 119.017 115.700 0.000 0.000 2.452 157 S HA 0.501 4.971 4.470 -0.001 0.000 0.284 157 S C -2.632 171.981 174.600 0.021 0.000 1.171 157 S CA -1.519 56.690 58.200 0.015 0.000 1.064 157 S CB 0.650 63.870 63.200 0.034 0.000 0.967 157 S HN 0.094 nan 8.310 nan 0.000 0.484 158 P HA 0.109 nan 4.420 nan 0.000 0.267 158 P C -0.998 176.348 177.300 0.075 0.000 1.205 158 P CA -0.192 62.950 63.100 0.069 0.000 0.765 158 P CB 0.665 32.399 31.700 0.057 0.000 0.828 159 V N 4.798 124.781 119.914 0.115 0.000 2.349 159 V HA 0.220 4.340 4.120 -0.001 0.000 0.284 159 V C 0.768 176.923 176.094 0.102 0.000 1.014 159 V CA -0.436 61.921 62.300 0.095 0.000 0.826 159 V CB 1.018 32.898 31.823 0.094 0.000 1.009 159 V HN 0.392 nan 8.190 nan 0.000 0.431 160 K N 4.846 125.290 120.400 0.072 0.000 2.262 160 K HA 0.325 4.645 4.320 -0.001 0.000 0.200 160 K C 0.947 177.568 176.600 0.035 0.000 1.049 160 K CA 0.931 57.258 56.287 0.067 0.000 0.979 160 K CB 0.212 32.745 32.500 0.056 0.000 0.773 160 K HN 0.756 nan 8.250 nan 0.000 0.474 161 A N 1.173 124.004 122.820 0.019 0.000 2.440 161 A HA 0.448 4.768 4.320 -0.001 0.000 0.251 161 A C 0.986 178.548 177.584 -0.037 0.000 1.089 161 A CA 0.565 52.601 52.037 -0.001 0.000 0.779 161 A CB -0.309 18.694 19.000 0.005 0.000 1.022 161 A HN 0.482 nan 8.150 nan 0.000 0.492 162 G N 0.825 109.598 108.800 -0.045 0.000 2.305 162 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.287 162 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.287 162 G C -0.003 174.818 174.900 -0.133 0.000 1.036 162 G CA 0.389 45.440 45.100 -0.082 0.000 0.887 162 G HN 1.294 nan 8.290 nan 0.000 0.505 163 V N -0.346 119.517 119.914 -0.085 0.000 2.459 163 V HA 0.750 4.870 4.120 -0.001 0.000 0.295 163 V C -0.101 176.010 176.094 0.029 0.000 1.029 163 V CA -0.615 61.637 62.300 -0.080 0.000 0.874 163 V CB 1.964 33.794 31.823 0.012 0.000 0.985 163 V HN 0.383 nan 8.190 nan 0.000 0.438 164 E N 1.941 122.199 120.200 0.096 0.000 2.263 164 E HA 0.664 5.014 4.350 -0.001 0.000 0.268 164 E C -1.094 175.660 176.600 0.257 0.000 0.884 164 E CA -0.237 56.252 56.400 0.147 0.000 0.766 164 E CB 2.242 32.004 29.700 0.103 0.000 1.196 164 E HN 0.662 nan 8.360 nan 0.000 0.416 165 T N 1.961 116.638 114.554 0.206 0.000 2.881 165 T HA 0.388 4.737 4.350 -0.001 0.000 0.290 165 T C -0.366 174.436 174.700 0.170 0.000 1.000 165 T CA -0.683 61.539 62.100 0.204 0.000 0.978 165 T CB 1.564 70.534 68.868 0.170 0.000 0.997 165 T HN 0.467 nan 8.240 nan 0.000 0.443 166 T N 1.639 116.301 114.554 0.180 0.000 2.788 166 T HA 0.348 4.698 4.350 -0.001 0.000 0.287 166 T C 0.121 174.894 174.700 0.121 0.000 1.007 166 T CA -0.212 61.980 62.100 0.154 0.000 1.005 166 T CB 0.349 69.319 68.868 0.171 0.000 1.012 166 T HN 0.507 nan 8.240 nan 0.000 0.530 167 T N 4.668 119.285 114.554 0.106 0.000 2.771 167 T HA 0.433 4.782 4.350 -0.001 0.000 0.291 167 T C -2.412 172.361 174.700 0.122 0.000 0.954 167 T CA -0.854 61.303 62.100 0.095 0.000 1.045 167 T CB 0.974 69.885 68.868 0.071 0.000 0.917 167 T HN 0.544 nan 8.240 nan 0.000 0.484 168 P HA 0.043 nan 4.420 nan 0.000 0.265 168 P C -0.491 176.935 177.300 0.210 0.000 1.167 168 P CA 0.100 63.324 63.100 0.207 0.000 0.760 168 P CB 0.298 32.105 31.700 0.179 0.000 0.783 169 S N 0.969 116.819 115.700 0.249 0.000 2.549 169 S HA 0.439 4.908 4.470 -0.001 0.000 0.280 169 S C -0.657 174.015 174.600 0.119 0.000 1.109 169 S CA -1.133 57.191 58.200 0.207 0.000 0.905 169 S CB 1.558 64.817 63.200 0.100 0.000 1.081 169 S HN 0.292 nan 8.310 nan 0.000 0.477 170 K N 2.090 122.482 120.400 -0.013 0.000 2.382 170 K HA 0.111 4.431 4.320 -0.001 0.000 0.286 170 K C 0.440 176.882 176.600 -0.263 0.000 1.062 170 K CA 0.087 56.134 56.287 -0.401 0.000 1.000 170 K CB 0.104 32.426 32.500 -0.296 0.000 0.954 170 K HN 0.673 nan 8.250 nan 0.000 0.470 171 Q N 1.142 120.747 119.800 -0.326 0.000 2.651 171 Q HA -0.045 4.295 4.340 -0.001 0.000 0.224 171 Q C 1.264 177.158 176.000 -0.176 0.000 1.094 171 Q CA 0.518 56.199 55.803 -0.203 0.000 1.018 171 Q CB 0.713 29.330 28.738 -0.202 0.000 1.292 171 Q HN 0.882 nan 8.270 nan 0.000 0.588 172 S N -0.821 114.810 115.700 -0.115 0.000 2.446 172 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 172 S C 1.135 175.680 174.600 -0.091 0.000 1.016 172 S CA 1.022 59.169 58.200 -0.089 0.000 0.943 172 S CB -0.441 62.724 63.200 -0.058 0.000 0.786 172 S HN 0.798 nan 8.310 nan 0.000 0.508 173 N N 1.259 119.901 118.700 -0.097 0.000 2.575 173 N HA 0.007 4.746 4.740 -0.001 0.000 0.192 173 N C 0.256 175.701 175.510 -0.108 0.000 1.200 173 N CA 0.590 53.589 53.050 -0.086 0.000 0.897 173 N CB -0.674 37.771 38.487 -0.071 0.000 0.990 173 N HN 0.560 nan 8.380 nan 0.000 0.449 174 N N -1.701 116.908 118.700 -0.152 0.000 2.936 174 N HA -0.206 4.533 4.740 -0.001 0.000 0.236 174 N C -0.690 174.687 175.510 -0.223 0.000 0.930 174 N CA 1.048 53.987 53.050 -0.184 0.000 0.966 174 N CB -0.780 37.647 38.487 -0.099 0.000 1.090 174 N HN 0.407 nan 8.380 nan 0.000 0.592 175 K N -0.355 119.929 120.400 -0.194 0.000 2.273 175 K HA 0.381 4.701 4.320 -0.001 0.000 0.240 175 K C -0.340 175.963 176.600 -0.495 0.000 1.056 175 K CA 0.047 56.234 56.287 -0.167 0.000 0.910 175 K CB 0.313 32.755 32.500 -0.096 0.000 1.196 175 K HN 0.032 nan 8.250 nan 0.000 0.509 176 Y N -0.898 119.110 120.300 -0.487 0.000 2.587 176 Y HA 0.608 5.158 4.550 -0.001 0.000 0.337 176 Y C -0.268 174.946 175.900 -1.144 0.000 1.065 176 Y CA -0.818 56.840 58.100 -0.737 0.000 1.126 176 Y CB 2.196 40.235 38.460 -0.702 0.000 1.279 176 Y HN 0.551 nan 8.280 nan 0.000 0.489 177 A N 0.666 123.224 122.820 -0.437 0.000 2.549 177 A HA 0.946 5.266 4.320 -0.001 0.000 0.297 177 A C -1.613 176.067 177.584 0.160 0.000 1.061 177 A CA -0.215 51.740 52.037 -0.136 0.000 0.690 177 A CB 1.287 20.250 19.000 -0.061 0.000 1.287 177 A HN 0.987 nan 8.150 nan 0.000 0.402 178 A N 0.348 123.339 122.820 0.285 0.000 2.569 178 A HA 0.982 5.302 4.320 -0.001 0.000 0.290 178 A C -0.273 177.382 177.584 0.118 0.000 1.136 178 A CA 0.094 52.260 52.037 0.214 0.000 0.710 178 A CB 1.330 20.480 19.000 0.250 0.000 1.303 178 A HN 2.348 nan 8.150 nan 0.000 0.413 179 S N -0.570 115.166 115.700 0.060 0.000 2.588 179 S HA 0.862 5.332 4.470 -0.001 0.000 0.275 179 S C -0.688 173.860 174.600 -0.087 0.000 1.130 179 S CA -0.500 57.649 58.200 -0.085 0.000 0.855 179 S CB 1.695 64.764 63.200 -0.218 0.000 1.116 179 S HN 1.497 nan 8.310 nan 0.000 0.472 180 S N 0.509 116.115 115.700 -0.157 0.000 2.575 180 S HA 0.719 5.189 4.470 -0.001 0.000 0.278 180 S C -2.101 172.545 174.600 0.077 0.000 1.139 180 S CA -0.569 57.705 58.200 0.122 0.000 0.954 180 S CB 0.555 63.984 63.200 0.381 0.000 1.054 180 S HN 0.597 nan 8.310 nan 0.000 0.483 181 Y N 2.774 123.212 120.300 0.229 0.000 2.393 181 Y HA 0.681 5.231 4.550 -0.001 0.000 0.341 181 Y C -0.340 175.393 175.900 -0.280 0.000 0.988 181 Y CA -1.011 57.109 58.100 0.033 0.000 1.078 181 Y CB 1.443 39.892 38.460 -0.019 0.000 1.203 181 Y HN 0.523 nan 8.280 nan 0.000 0.453 182 L N 2.255 123.158 121.223 -0.532 0.000 2.316 182 L HA 0.591 4.931 4.340 -0.001 0.000 0.280 182 L C -0.496 176.093 176.870 -0.468 0.000 1.006 182 L CA -0.086 54.270 54.840 -0.807 0.000 0.836 182 L CB 1.373 42.381 42.059 -1.752 0.000 1.221 182 L HN 0.560 nan 8.230 nan 0.000 0.418 183 S N 5.635 121.157 115.700 -0.298 0.000 2.499 183 S HA 0.623 5.093 4.470 -0.001 0.000 0.275 183 S C -0.302 174.178 174.600 -0.200 0.000 1.257 183 S CA -0.345 57.726 58.200 -0.214 0.000 1.050 183 S CB 0.119 63.233 63.200 -0.144 0.000 0.937 183 S HN 0.522 nan 8.310 nan 0.000 0.490 184 L N 2.574 123.680 121.223 -0.195 0.000 2.301 184 L HA 0.563 4.903 4.340 -0.001 0.000 0.264 184 L C 0.731 177.560 176.870 -0.068 0.000 1.016 184 L CA -1.002 53.761 54.840 -0.129 0.000 0.821 184 L CB 2.196 44.147 42.059 -0.180 0.000 1.346 184 L HN 0.587 nan 8.230 nan 0.000 0.429 185 T N -2.866 111.687 114.554 -0.002 0.000 2.849 185 T HA 0.257 4.607 4.350 -0.001 0.000 0.284 185 T C -2.079 172.665 174.700 0.073 0.000 1.004 185 T CA -1.572 60.543 62.100 0.025 0.000 1.021 185 T CB 1.277 70.173 68.868 0.046 0.000 1.013 185 T HN 0.330 nan 8.240 nan 0.000 0.527 186 P HA -0.020 nan 4.420 nan 0.000 0.222 186 P C 1.479 178.900 177.300 0.201 0.000 1.147 186 P CA 0.579 63.772 63.100 0.155 0.000 0.790 186 P CB 0.139 31.904 31.700 0.107 0.000 0.780 187 E N 0.101 120.385 120.200 0.140 0.000 2.015 187 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 187 E C 2.080 178.792 176.600 0.187 0.000 0.991 187 E CA 1.318 57.797 56.400 0.133 0.000 0.802 187 E CB -0.746 29.009 29.700 0.091 0.000 0.759 187 E HN 0.272 nan 8.360 nan 0.000 0.447 188 Q N -0.123 119.800 119.800 0.204 0.000 2.133 188 Q HA -0.200 4.139 4.340 -0.001 0.000 0.208 188 Q C 1.983 178.245 176.000 0.436 0.000 0.991 188 Q CA 1.840 57.825 55.803 0.303 0.000 0.867 188 Q CB -0.422 28.458 28.738 0.236 0.000 0.911 188 Q HN 0.467 nan 8.270 nan 0.000 0.417 189 W N 1.184 122.550 121.300 0.110 0.000 2.333 189 W HA -0.258 4.402 4.660 -0.000 0.000 0.316 189 W C 1.840 178.475 176.519 0.194 0.000 1.215 189 W CA 1.057 58.460 57.345 0.097 0.000 1.278 189 W CB -0.048 29.407 29.460 -0.007 0.000 1.154 189 W HN 0.029 nan 8.180 nan 0.000 0.486 190 K N 0.569 121.036 120.400 0.111 0.000 2.209 190 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 190 K C 1.714 178.306 176.600 -0.013 0.000 1.048 190 K CA 1.226 57.493 56.287 -0.033 0.000 0.940 190 K CB -0.451 32.072 32.500 0.038 0.000 0.729 190 K HN 0.004 nan 8.250 nan 0.000 0.451 191 S N -0.010 115.746 115.700 0.093 0.000 2.660 191 S HA 0.067 4.536 4.470 -0.001 0.000 0.227 191 S C -0.690 173.855 174.600 -0.092 0.000 0.948 191 S CA -0.108 58.110 58.200 0.029 0.000 0.948 191 S CB -0.035 63.212 63.200 0.078 0.000 0.779 191 S HN 0.281 nan 8.310 nan 0.000 0.487 192 H N -0.349 118.708 119.070 -0.020 0.000 2.954 192 H HA 0.322 4.878 4.556 -0.001 0.000 0.361 192 H C 0.453 175.701 175.328 -0.133 0.000 1.122 192 H CA -0.760 55.231 56.048 -0.095 0.000 1.217 192 H CB 1.149 30.781 29.762 -0.217 0.000 1.776 192 H HN -0.167 nan 8.280 nan 0.000 0.533 193 K N 0.912 121.291 120.400 -0.036 0.000 2.063 193 K HA -0.045 4.275 4.320 -0.001 0.000 0.208 193 K C 0.294 176.866 176.600 -0.046 0.000 1.048 193 K CA 1.497 57.749 56.287 -0.058 0.000 0.928 193 K CB 0.098 32.568 32.500 -0.050 0.000 0.713 193 K HN 0.552 nan 8.250 nan 0.000 0.442 194 S N -1.412 114.271 115.700 -0.028 0.000 2.570 194 S HA 0.470 4.940 4.470 -0.001 0.000 0.270 194 S C -1.507 173.077 174.600 -0.026 0.000 1.149 194 S CA -1.069 57.149 58.200 0.030 0.000 0.837 194 S CB 0.993 64.212 63.200 0.032 0.000 1.124 194 S HN 0.095 nan 8.310 nan 0.000 0.465 195 Y N 0.949 121.347 120.300 0.163 0.000 2.524 195 Y HA 0.758 5.308 4.550 -0.001 0.000 0.344 195 Y C 0.406 176.429 175.900 0.205 0.000 1.012 195 Y CA -0.096 58.145 58.100 0.235 0.000 1.068 195 Y CB 2.555 41.249 38.460 0.390 0.000 1.249 195 Y HN 1.086 nan 8.280 nan 0.000 0.468 196 S N 0.567 116.463 115.700 0.327 0.000 2.564 196 S HA 0.573 5.043 4.470 -0.001 0.000 0.274 196 S C -1.544 172.999 174.600 -0.095 0.000 1.124 196 S CA -0.847 57.423 58.200 0.118 0.000 0.869 196 S CB 1.348 64.568 63.200 0.034 0.000 1.105 196 S HN 0.811 nan 8.310 nan 0.000 0.472 197 c N 2.210 120.618 118.600 -0.320 0.000 2.329 197 c HA 0.698 5.267 4.570 -0.001 0.000 0.329 197 c C -0.681 173.183 174.090 -0.377 0.000 1.275 197 c CA 0.018 55.946 56.329 -0.667 0.000 1.726 197 c CB 0.257 42.328 42.510 -0.731 0.000 2.291 197 c HN 0.925 nan 8.230 nan 0.000 0.514 198 Q N 4.146 123.722 119.800 -0.374 0.000 2.292 198 Q HA 0.574 4.913 4.340 -0.001 0.000 0.270 198 Q C -1.322 174.546 176.000 -0.220 0.000 1.024 198 Q CA -0.504 55.164 55.803 -0.226 0.000 0.768 198 Q CB 2.343 30.990 28.738 -0.152 0.000 1.250 198 Q HN 0.602 nan 8.270 nan 0.000 0.447 199 V N 1.970 121.773 119.914 -0.184 0.000 2.459 199 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 199 V C -0.195 175.816 176.094 -0.138 0.000 1.029 199 V CA -0.531 61.660 62.300 -0.181 0.000 0.874 199 V CB 1.999 33.693 31.823 -0.215 0.000 0.985 199 V HN 0.739 nan 8.190 nan 0.000 0.438 200 T N 4.303 118.784 114.554 -0.122 0.000 2.758 200 T HA 0.381 4.730 4.350 -0.001 0.000 0.285 200 T C -0.528 174.130 174.700 -0.069 0.000 0.981 200 T CA -0.192 61.857 62.100 -0.085 0.000 0.965 200 T CB 0.099 68.924 68.868 -0.070 0.000 0.927 200 T HN 0.723 nan 8.240 nan 0.000 0.448 201 H N 3.502 122.468 119.070 -0.173 0.000 2.860 201 H HA 0.143 4.699 4.556 -0.001 0.000 0.312 201 H C -0.440 174.834 175.328 -0.091 0.000 0.995 201 H CA -0.419 55.525 56.048 -0.173 0.000 1.311 201 H CB 0.499 30.127 29.762 -0.223 0.000 1.478 201 H HN 0.727 nan 8.280 nan 0.000 0.508 202 E N 3.571 123.555 120.200 -0.360 0.000 2.246 202 E HA -0.191 4.159 4.350 -0.001 0.000 0.211 202 E C 0.943 177.460 176.600 -0.139 0.000 1.278 202 E CA 0.892 57.125 56.400 -0.277 0.000 0.694 202 E CB -1.661 27.828 29.700 -0.352 0.000 1.166 202 E HN 1.175 nan 8.360 nan 0.000 0.370 203 G N -0.331 108.409 108.800 -0.101 0.000 2.196 203 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.268 203 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.268 203 G C 0.278 175.148 174.900 -0.049 0.000 0.975 203 G CA 0.868 45.930 45.100 -0.064 0.000 0.648 203 G HN 0.594 nan 8.290 nan 0.000 0.538 204 S N 0.556 116.226 115.700 -0.050 0.000 2.449 204 S HA 0.678 5.148 4.470 -0.001 0.000 0.310 204 S C 0.250 174.835 174.600 -0.025 0.000 1.096 204 S CA 0.422 58.606 58.200 -0.026 0.000 1.095 204 S CB 1.188 64.384 63.200 -0.006 0.000 1.007 204 S HN 1.100 nan 8.310 nan 0.000 0.474 205 T N 1.596 116.131 114.554 -0.032 0.000 2.794 205 T HA 0.708 5.058 4.350 -0.001 0.000 0.280 205 T C -0.480 174.191 174.700 -0.048 0.000 0.987 205 T CA -0.668 61.403 62.100 -0.048 0.000 0.993 205 T CB 0.974 69.808 68.868 -0.056 0.000 0.939 205 T HN 0.271 nan 8.240 nan 0.000 0.449 206 V N 3.542 123.417 119.914 -0.064 0.000 2.513 206 V HA 0.675 4.795 4.120 -0.001 0.000 0.299 206 V C -0.006 176.033 176.094 -0.091 0.000 1.035 206 V CA -0.757 61.503 62.300 -0.065 0.000 0.889 206 V CB 1.335 33.122 31.823 -0.059 0.000 0.988 206 V HN 1.078 nan 8.190 nan 0.000 0.440 207 E N 3.551 123.703 120.200 -0.080 0.000 2.308 207 E HA 0.658 5.008 4.350 -0.001 0.000 0.275 207 E C -1.464 175.089 176.600 -0.078 0.000 0.890 207 E CA -0.875 55.468 56.400 -0.095 0.000 0.754 207 E CB 2.498 32.149 29.700 -0.082 0.000 1.207 207 E HN 0.559 nan 8.360 nan 0.000 0.426 208 K N 1.020 121.364 120.400 -0.093 0.000 2.350 208 K HA 0.594 4.914 4.320 -0.001 0.000 0.241 208 K C -1.466 175.112 176.600 -0.036 0.000 0.994 208 K CA -0.580 55.669 56.287 -0.064 0.000 0.839 208 K CB 2.448 34.901 32.500 -0.078 0.000 1.244 208 K HN 0.386 nan 8.250 nan 0.000 0.443 209 T N 0.871 115.428 114.554 0.004 0.000 2.971 209 T HA 0.559 4.908 4.350 -0.001 0.000 0.304 209 T C -1.653 173.108 174.700 0.102 0.000 1.038 209 T CA -0.643 61.492 62.100 0.058 0.000 1.007 209 T CB 0.790 69.681 68.868 0.039 0.000 1.055 209 T HN 0.341 nan 8.240 nan 0.000 0.451 210 V N 1.328 121.361 119.914 0.197 0.000 2.823 210 V HA 1.064 5.184 4.120 -0.001 0.000 0.312 210 V C -0.328 175.936 176.094 0.282 0.000 1.072 210 V CA -1.211 61.245 62.300 0.260 0.000 0.937 210 V CB 1.513 33.554 31.823 0.365 0.000 1.013 210 V HN 1.062 nan 8.190 nan 0.000 0.430 211 A N 3.317 126.253 122.820 0.194 0.000 2.386 211 A HA 0.983 5.302 4.320 -0.001 0.000 0.311 211 A C -2.873 174.672 177.584 -0.065 0.000 1.068 211 A CA -1.930 50.114 52.037 0.012 0.000 0.743 211 A CB 1.278 20.273 19.000 -0.009 0.000 1.258 211 A HN 0.793 nan 8.150 nan 0.000 0.429 212 P HA 0.128 nan 4.420 nan 0.000 0.264 212 P C 0.622 177.885 177.300 -0.063 0.000 1.193 212 P CA 0.378 63.181 63.100 -0.494 0.000 0.763 212 P CB 0.474 31.575 31.700 -0.998 0.000 0.810 213 T N 0.000 114.638 114.554 0.139 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 213 T CA 0.000 62.164 62.100 0.107 0.000 1.349 213 T CB 0.000 68.958 68.868 0.149 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658