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 1tt7_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.549 174.600 -0.086 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 2 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 3 T N -0.713 113.781 114.554 -0.101 0.000 2.061 3 T HA 0.749 5.102 4.350 0.004 0.000 0.190 3 T C 0.060 174.680 174.700 -0.132 0.000 0.781 3 T CA -0.688 61.357 62.100 -0.091 0.000 1.192 3 T CB 0.223 69.057 68.868 -0.056 0.000 2.891 3 T HN 0.200 nan 8.240 nan 0.000 0.450 4 L N 1.708 122.861 121.223 -0.116 0.000 2.375 4 L HA 0.791 5.133 4.340 0.004 0.000 0.268 4 L C -0.706 176.135 176.870 -0.049 0.000 1.058 4 L CA -1.071 53.647 54.840 -0.204 0.000 0.803 4 L CB 1.152 43.120 42.059 -0.153 0.000 1.212 4 L HN 0.742 nan 8.230 nan 0.000 0.451 5 F N -1.794 118.169 119.950 0.022 0.000 2.754 5 F HA 0.571 5.101 4.527 0.005 0.000 0.320 5 F C -1.077 174.764 175.800 0.068 0.000 1.156 5 F CA -1.231 56.825 58.000 0.093 0.000 0.950 5 F CB 0.917 40.054 39.000 0.230 0.000 1.388 5 F HN 0.198 nan 8.300 nan 0.000 0.485 6 Q N 1.172 121.231 119.800 0.433 0.000 2.230 6 Q HA 0.755 5.097 4.340 0.004 0.000 0.253 6 Q C -0.948 175.264 176.000 0.353 0.000 0.919 6 Q CA -0.595 55.372 55.803 0.272 0.000 0.908 6 Q CB 1.850 30.680 28.738 0.154 0.000 1.245 6 Q HN 0.990 nan 8.270 nan 0.000 0.437 7 A N 2.735 125.705 122.820 0.250 0.000 2.459 7 A HA 0.382 4.705 4.320 0.004 0.000 0.296 7 A C -1.224 176.443 177.584 0.138 0.000 1.039 7 A CA -0.670 51.503 52.037 0.227 0.000 0.698 7 A CB 1.309 20.508 19.000 0.332 0.000 1.261 7 A HN 0.615 nan 8.150 nan 0.000 0.405 8 L N 2.788 124.073 121.223 0.103 0.000 2.342 8 L HA 0.338 4.681 4.340 0.004 0.000 0.285 8 L C -0.081 176.834 176.870 0.075 0.000 1.095 8 L CA 0.544 55.430 54.840 0.077 0.000 0.843 8 L CB 0.365 42.456 42.059 0.053 0.000 1.201 8 L HN 0.931 nan 8.230 nan 0.000 0.445 9 Q N 3.553 123.400 119.800 0.077 0.000 2.345 9 Q HA 0.701 5.044 4.340 0.004 0.000 0.268 9 Q C -1.288 174.745 176.000 0.054 0.000 1.054 9 Q CA -0.745 55.105 55.803 0.078 0.000 0.835 9 Q CB 2.377 31.170 28.738 0.092 0.000 1.339 9 Q HN 0.799 nan 8.270 nan 0.000 0.447 10 A N 3.151 126.022 122.820 0.085 0.000 2.287 10 A HA 0.576 4.898 4.320 0.004 0.000 0.317 10 A C -1.297 176.374 177.584 0.145 0.000 1.220 10 A CA -0.595 51.500 52.037 0.096 0.000 0.835 10 A CB 0.904 20.025 19.000 0.202 0.000 1.180 10 A HN 0.746 nan 8.150 nan 0.000 0.500 11 E N 1.095 121.302 120.200 0.013 0.000 2.244 11 E HA 0.481 4.834 4.350 0.004 0.000 0.266 11 E C -0.559 175.929 176.600 -0.186 0.000 0.914 11 E CA -0.683 55.711 56.400 -0.010 0.000 0.794 11 E CB 1.874 31.592 29.700 0.030 0.000 1.210 11 E HN 0.502 nan 8.360 nan 0.000 0.414 12 K N 2.630 122.901 120.400 -0.215 0.000 2.805 12 K HA 0.130 4.452 4.320 0.004 0.000 0.227 12 K C -0.652 175.870 176.600 -0.130 0.000 1.207 12 K CA -0.414 55.694 56.287 -0.299 0.000 1.153 12 K CB -0.188 32.064 32.500 -0.413 0.000 1.688 12 K HN 0.557 nan 8.250 nan 0.000 0.467 13 N N 0.617 119.268 118.700 -0.082 0.000 2.520 13 N HA 0.031 4.774 4.740 0.004 0.000 0.273 13 N C 0.206 175.692 175.510 -0.041 0.000 1.155 13 N CA 0.665 53.693 53.050 -0.037 0.000 0.967 13 N CB 1.305 39.790 38.487 -0.004 0.000 1.092 13 N HN 0.270 nan 8.380 nan 0.000 0.457 14 A N 1.554 124.357 122.820 -0.028 0.000 2.826 14 A HA -0.258 4.064 4.320 0.004 0.000 0.274 14 A C 0.235 177.796 177.584 -0.038 0.000 1.443 14 A CA 1.175 53.196 52.037 -0.026 0.000 0.833 14 A CB -2.367 16.621 19.000 -0.020 0.000 1.023 14 A HN 0.889 nan 8.150 nan 0.000 0.600 15 D N -1.119 119.251 120.400 -0.051 0.000 2.837 15 D HA -0.119 4.523 4.640 0.004 0.000 0.230 15 D C -0.397 175.851 176.300 -0.087 0.000 1.152 15 D CA 2.091 56.053 54.000 -0.063 0.000 0.736 15 D CB -0.718 40.062 40.800 -0.034 0.000 1.084 15 D HN 0.807 nan 8.370 nan 0.000 0.429 16 D N -1.055 119.277 120.400 -0.114 0.000 2.857 16 D HA 0.324 4.967 4.640 0.004 0.000 0.227 16 D C -0.030 176.158 176.300 -0.187 0.000 1.192 16 D CA -0.558 53.365 54.000 -0.129 0.000 0.857 16 D CB 2.121 42.875 40.800 -0.076 0.000 1.645 16 D HN -0.149 nan 8.370 nan 0.000 0.482 17 V N 1.688 121.464 119.914 -0.231 0.000 2.614 17 V HA 0.223 4.346 4.120 0.004 0.000 0.291 17 V C 1.418 177.408 176.094 -0.174 0.000 1.049 17 V CA 0.201 62.336 62.300 -0.274 0.000 1.038 17 V CB 1.207 32.877 31.823 -0.256 0.000 0.980 17 V HN 0.750 nan 8.190 nan 0.000 0.481 18 S N 2.351 117.929 115.700 -0.203 0.000 2.807 18 S HA 0.236 4.708 4.470 0.004 0.000 0.247 18 S C 0.265 174.591 174.600 -0.456 0.000 1.078 18 S CA 0.413 58.464 58.200 -0.248 0.000 0.867 18 S CB 0.435 63.547 63.200 -0.147 0.000 0.797 18 S HN 1.093 nan 8.310 nan 0.000 0.515 19 V N 4.877 124.475 119.914 -0.526 0.000 3.478 19 V HA -0.071 4.051 4.120 0.004 0.000 0.490 19 V C -0.671 175.041 176.094 -0.637 0.000 0.682 19 V CA 0.843 62.894 62.300 -0.416 0.000 2.029 19 V CB -1.927 29.792 31.823 -0.174 0.000 2.466 19 V HN 0.855 nan 8.190 nan 0.000 0.504 20 H N 2.612 121.696 119.070 0.023 0.000 2.959 20 H HA 0.780 5.338 4.556 0.004 0.000 0.296 20 H C -0.326 175.019 175.328 0.029 0.000 1.421 20 H CA -0.155 55.905 56.048 0.020 0.000 1.206 20 H CB 2.038 31.808 29.762 0.013 0.000 1.891 20 H HN 0.815 nan 8.280 nan 0.000 0.573 21 V N -0.203 119.819 119.914 0.181 0.000 2.294 21 V HA 0.491 4.613 4.120 0.004 0.000 0.272 21 V C -0.075 176.075 176.094 0.094 0.000 1.027 21 V CA -0.694 61.673 62.300 0.112 0.000 0.823 21 V CB 0.198 32.071 31.823 0.083 0.000 1.030 21 V HN 0.442 nan 8.190 nan 0.000 0.457 22 K N 2.703 123.158 120.400 0.091 0.000 2.156 22 K HA 0.575 4.897 4.320 0.004 0.000 0.254 22 K C -0.007 176.610 176.600 0.029 0.000 0.950 22 K CA -0.643 55.676 56.287 0.055 0.000 0.849 22 K CB 1.991 34.525 32.500 0.058 0.000 1.100 22 K HN 0.694 nan 8.250 nan 0.000 0.434 23 T N 3.177 117.723 114.554 -0.014 0.000 2.779 23 T HA 0.290 4.642 4.350 0.004 0.000 0.296 23 T C 0.122 174.723 174.700 -0.165 0.000 0.938 23 T CA 0.033 62.089 62.100 -0.073 0.000 1.119 23 T CB -0.090 68.737 68.868 -0.068 0.000 0.891 23 T HN 0.311 nan 8.240 nan 0.000 0.526 24 I N 2.043 122.397 120.570 -0.359 0.000 2.533 24 I HA 0.330 4.503 4.170 0.004 0.000 0.290 24 I C 0.421 175.898 176.117 -1.066 0.000 1.056 24 I CA -0.755 60.233 61.300 -0.519 0.000 1.057 24 I CB 2.217 40.049 38.000 -0.280 0.000 1.240 24 I HN 0.513 nan 8.210 nan 0.000 0.423 25 S N 1.917 117.254 115.700 -0.605 0.000 2.614 25 S HA 0.147 4.619 4.470 0.004 0.000 0.265 25 S C 1.414 175.813 174.600 -0.336 0.000 1.303 25 S CA 0.054 57.959 58.200 -0.491 0.000 1.000 25 S CB 1.003 64.066 63.200 -0.228 0.000 0.935 25 S HN 0.780 nan 8.310 nan 0.000 0.551 26 T N -0.018 114.485 114.554 -0.086 0.000 2.995 26 T HA -0.009 4.343 4.350 0.004 0.000 0.269 26 T C 1.438 176.172 174.700 0.057 0.000 1.091 26 T CA 1.212 63.393 62.100 0.136 0.000 1.128 26 T CB -0.322 68.537 68.868 -0.014 0.000 0.891 26 T HN 0.743 nan 8.240 nan 0.000 0.492 27 E N 1.033 121.227 120.200 -0.010 0.000 2.208 27 E HA -0.135 4.217 4.350 0.004 0.000 0.193 27 E C 1.272 177.875 176.600 0.005 0.000 0.988 27 E CA 0.860 57.255 56.400 -0.009 0.000 0.828 27 E CB -0.027 29.655 29.700 -0.029 0.000 0.763 27 E HN 0.467 nan 8.360 nan 0.000 0.478 28 D N 0.403 120.804 120.400 0.001 0.000 2.269 28 D HA -0.056 4.587 4.640 0.004 0.000 0.208 28 D C 0.597 176.931 176.300 0.058 0.000 0.963 28 D CA 0.466 54.475 54.000 0.014 0.000 0.864 28 D CB 0.047 40.836 40.800 -0.017 0.000 0.936 28 D HN 0.222 nan 8.370 nan 0.000 0.505 29 L N 2.446 123.729 121.223 0.100 0.000 2.461 29 L HA 0.132 4.474 4.340 0.004 0.000 0.272 29 L C -1.864 175.041 176.870 0.057 0.000 1.197 29 L CA -1.571 53.334 54.840 0.107 0.000 0.836 29 L CB -0.138 42.004 42.059 0.138 0.000 1.105 29 L HN -0.170 nan 8.230 nan 0.000 0.477 30 P HA -0.004 nan 4.420 nan 0.000 0.262 30 P C -0.502 176.803 177.300 0.008 0.000 1.199 30 P CA 0.145 63.261 63.100 0.027 0.000 0.763 30 P CB 0.421 32.140 31.700 0.033 0.000 0.790 31 K N 1.620 122.020 120.400 -0.000 0.000 2.487 31 K HA -0.028 4.295 4.320 0.004 0.000 0.192 31 K C 0.779 177.361 176.600 -0.030 0.000 1.027 31 K CA 0.544 56.825 56.287 -0.011 0.000 1.054 31 K CB 0.080 32.575 32.500 -0.008 0.000 0.824 31 K HN 0.558 nan 8.250 nan 0.000 0.510 32 D N 0.171 120.546 120.400 -0.040 0.000 2.706 32 D HA 0.073 4.716 4.640 0.004 0.000 0.236 32 D C 0.352 176.584 176.300 -0.113 0.000 1.231 32 D CA -0.113 53.847 54.000 -0.068 0.000 0.828 32 D CB 0.377 41.139 40.800 -0.063 0.000 1.015 32 D HN 0.092 nan 8.370 nan 0.000 0.484 33 G N -0.836 107.902 108.800 -0.103 0.000 2.788 33 G HA2 0.448 4.411 3.960 0.004 0.000 0.293 33 G HA3 0.448 4.411 3.960 0.004 0.000 0.293 33 G C -1.342 173.486 174.900 -0.121 0.000 1.392 33 G CA -0.709 44.305 45.100 -0.144 0.000 0.810 33 G HN 0.049 nan 8.290 nan 0.000 0.508 34 V N 0.868 120.685 119.914 -0.161 0.000 2.406 34 V HA 0.340 4.463 4.120 0.004 0.000 0.272 34 V C 0.410 176.434 176.094 -0.116 0.000 1.043 34 V CA -0.492 61.717 62.300 -0.152 0.000 0.915 34 V CB 1.189 32.852 31.823 -0.266 0.000 0.988 34 V HN 0.584 nan 8.190 nan 0.000 0.466 35 L N 6.547 127.733 121.223 -0.063 0.000 2.361 35 L HA 0.455 4.798 4.340 0.004 0.000 0.278 35 L C -0.636 176.221 176.870 -0.020 0.000 1.113 35 L CA 0.277 55.105 54.840 -0.019 0.000 0.849 35 L CB 0.392 42.462 42.059 0.018 0.000 1.155 35 L HN 0.563 nan 8.230 nan 0.000 0.452 36 I N 4.717 125.268 120.570 -0.033 0.000 2.478 36 I HA 0.209 4.381 4.170 0.004 0.000 0.287 36 I C -0.525 175.514 176.117 -0.130 0.000 1.042 36 I CA -0.862 60.391 61.300 -0.078 0.000 1.067 36 I CB 1.893 39.818 38.000 -0.124 0.000 1.233 36 I HN 0.369 nan 8.210 nan 0.000 0.431 37 K N 6.078 126.359 120.400 -0.198 0.000 2.336 37 K HA 0.249 4.571 4.320 0.004 0.000 0.290 37 K C -0.902 175.508 176.600 -0.317 0.000 1.067 37 K CA -0.074 55.941 56.287 -0.452 0.000 0.962 37 K CB 0.213 32.439 32.500 -0.457 0.000 1.008 37 K HN 0.381 nan 8.250 nan 0.000 0.467 38 V N 4.310 124.033 119.914 -0.320 0.000 2.439 38 V HA 0.328 4.451 4.120 0.004 0.000 0.271 38 V C 0.272 176.247 176.094 -0.197 0.000 1.040 38 V CA -0.329 61.850 62.300 -0.201 0.000 1.002 38 V CB 0.467 32.193 31.823 -0.162 0.000 1.000 38 V HN 0.822 nan 8.190 nan 0.000 0.477 39 A N 5.688 128.429 122.820 -0.132 0.000 2.277 39 A HA 0.784 5.106 4.320 0.004 0.000 0.318 39 A C -0.876 176.701 177.584 -0.011 0.000 1.339 39 A CA -0.468 51.471 52.037 -0.163 0.000 0.875 39 A CB 0.012 18.936 19.000 -0.127 0.000 1.158 39 A HN 0.937 nan 8.150 nan 0.000 0.514 40 Y N -0.032 120.239 120.300 -0.048 0.000 2.577 40 Y HA -0.089 4.464 4.550 0.005 0.000 0.021 40 Y C 0.504 176.393 175.900 -0.019 0.000 1.787 40 Y CA 0.945 59.031 58.100 -0.024 0.000 1.371 40 Y CB -1.045 37.409 38.460 -0.010 0.000 2.023 40 Y HN 1.005 nan 8.280 nan 0.000 0.263 41 S N 0.346 116.142 115.700 0.161 0.000 2.903 41 S HA 0.960 5.432 4.470 0.004 0.000 0.314 41 S C -0.432 174.229 174.600 0.103 0.000 1.177 41 S CA -0.171 58.088 58.200 0.098 0.000 0.859 41 S CB 2.333 65.561 63.200 0.047 0.000 1.265 41 S HN 1.507 nan 8.310 nan 0.000 0.584 42 G N 0.750 109.595 108.800 0.076 0.000 2.755 42 G HA2 0.554 4.516 3.960 0.004 0.000 0.297 42 G HA3 0.554 4.516 3.960 0.004 0.000 0.297 42 G C -1.954 172.979 174.900 0.055 0.000 1.441 42 G CA -0.618 44.524 45.100 0.071 0.000 0.964 42 G HN 0.575 nan 8.290 nan 0.000 0.540 43 I N 1.945 122.544 120.570 0.048 0.000 2.352 43 I HA 0.269 4.442 4.170 0.004 0.000 0.290 43 I C 0.045 176.193 176.117 0.051 0.000 1.036 43 I CA -0.382 60.941 61.300 0.038 0.000 1.336 43 I CB 1.180 39.197 38.000 0.028 0.000 1.407 43 I HN 0.378 nan 8.210 nan 0.000 0.497 44 N N 3.473 122.204 118.700 0.051 0.000 2.525 44 N HA 0.258 5.001 4.740 0.004 0.000 0.288 44 N C 0.345 175.910 175.510 0.092 0.000 1.242 44 N CA -0.714 52.384 53.050 0.080 0.000 0.905 44 N CB 0.417 38.950 38.487 0.075 0.000 1.258 44 N HN 0.449 nan 8.380 nan 0.000 0.551 45 Y N 0.484 120.788 120.300 0.007 0.000 2.293 45 Y HA -0.048 4.504 4.550 0.005 0.000 0.291 45 Y C 2.023 177.924 175.900 0.001 0.000 1.137 45 Y CA 1.607 59.709 58.100 0.004 0.000 1.202 45 Y CB 0.215 38.676 38.460 0.001 0.000 0.990 45 Y HN 0.481 nan 8.280 nan 0.000 0.537 46 K N -0.119 120.345 120.400 0.107 0.000 2.155 46 K HA -0.152 4.170 4.320 0.004 0.000 0.203 46 K C 1.406 177.990 176.600 -0.027 0.000 1.052 46 K CA 1.521 57.829 56.287 0.035 0.000 0.948 46 K CB -0.075 32.448 32.500 0.038 0.000 0.728 46 K HN 0.296 nan 8.250 nan 0.000 0.448 47 D N -0.223 120.163 120.400 -0.022 0.000 2.219 47 D HA -0.094 4.548 4.640 0.004 0.000 0.205 47 D C 1.713 177.977 176.300 -0.060 0.000 0.970 47 D CA 1.101 55.083 54.000 -0.031 0.000 0.851 47 D CB -0.053 40.742 40.800 -0.009 0.000 0.943 47 D HN 0.433 nan 8.370 nan 0.000 0.488 48 G N 1.013 109.742 108.800 -0.119 0.000 2.404 48 G HA2 -0.174 3.789 3.960 0.004 0.000 0.215 48 G HA3 -0.174 3.789 3.960 0.004 0.000 0.215 48 G C 1.551 176.361 174.900 -0.151 0.000 1.174 48 G CA 0.111 45.109 45.100 -0.169 0.000 0.780 48 G HN 0.158 nan 8.290 nan 0.000 0.537 49 L N 1.226 122.348 121.223 -0.169 0.000 2.141 49 L HA 0.112 4.455 4.340 0.004 0.000 0.209 49 L C 3.222 180.074 176.870 -0.030 0.000 1.094 49 L CA 1.477 56.260 54.840 -0.095 0.000 0.763 49 L CB -1.388 40.624 42.059 -0.078 0.000 0.908 49 L HN 0.330 nan 8.230 nan 0.000 0.437 50 A N -0.328 122.472 122.820 -0.035 0.000 1.972 50 A HA -0.018 4.305 4.320 0.004 0.000 0.219 50 A C 1.888 179.500 177.584 0.046 0.000 1.169 50 A CA 1.470 53.495 52.037 -0.020 0.000 0.635 50 A CB -0.720 18.256 19.000 -0.040 0.000 0.810 50 A HN 0.423 nan 8.150 nan 0.000 0.446 51 G N -0.772 108.048 108.800 0.033 0.000 3.959 51 G HA2 0.451 4.413 3.960 0.004 0.000 0.298 51 G HA3 0.451 4.413 3.960 0.004 0.000 0.298 51 G C -0.065 174.850 174.900 0.024 0.000 1.211 51 G CA -0.060 45.072 45.100 0.054 0.000 1.001 51 G HN 0.379 nan 8.290 nan 0.000 0.561 52 K N 0.124 120.552 120.400 0.047 0.000 2.542 52 K HA 0.611 4.933 4.320 0.004 0.000 0.259 52 K C -0.567 176.057 176.600 0.040 0.000 0.932 52 K CA -0.841 55.452 56.287 0.009 0.000 0.820 52 K CB 2.023 34.507 32.500 -0.026 0.000 1.345 52 K HN 0.067 nan 8.250 nan 0.000 0.432 53 A N 1.756 124.576 122.820 0.001 0.000 2.492 53 A HA 0.500 4.822 4.320 0.004 0.000 0.254 53 A C 1.094 178.689 177.584 0.019 0.000 1.091 53 A CA 1.208 53.249 52.037 0.007 0.000 0.768 53 A CB -0.416 18.564 19.000 -0.035 0.000 1.028 53 A HN 1.176 nan 8.150 nan 0.000 0.498 54 G N 1.918 110.741 108.800 0.039 0.000 2.313 54 G HA2 -0.041 3.922 3.960 0.004 0.000 0.215 54 G HA3 -0.041 3.922 3.960 0.004 0.000 0.215 54 G C 0.889 175.809 174.900 0.033 0.000 1.023 54 G CA 0.191 45.310 45.100 0.030 0.000 0.626 54 G HN 1.961 nan 8.290 nan 0.000 0.503 55 G N 0.990 109.811 108.800 0.034 0.000 2.367 55 G HA2 0.415 4.377 3.960 0.004 0.000 0.280 55 G HA3 0.415 4.377 3.960 0.004 0.000 0.280 55 G C 0.213 175.132 174.900 0.031 0.000 1.175 55 G CA -0.024 45.089 45.100 0.022 0.000 1.001 55 G HN 0.329 nan 8.290 nan 0.000 0.437 56 N N 2.881 121.594 118.700 0.022 0.000 3.259 56 N HA 0.106 4.849 4.740 0.004 0.000 0.308 56 N C 0.483 175.991 175.510 -0.003 0.000 1.334 56 N CA -0.128 52.931 53.050 0.016 0.000 1.202 56 N CB 1.018 39.517 38.487 0.020 0.000 1.485 56 N HN 0.408 nan 8.380 nan 0.000 0.549 57 I N -0.765 119.791 120.570 -0.024 0.000 3.366 57 I HA 0.026 4.199 4.170 0.004 0.000 0.267 57 I C 0.481 176.540 176.117 -0.096 0.000 1.149 57 I CA 0.547 61.819 61.300 -0.046 0.000 1.436 57 I CB 0.393 38.367 38.000 -0.043 0.000 1.379 57 I HN -0.109 nan 8.210 nan 0.000 0.460 58 V N 3.087 122.897 119.914 -0.174 0.000 2.406 58 V HA 0.271 4.394 4.120 0.004 0.000 0.272 58 V C 1.019 176.910 176.094 -0.337 0.000 1.043 58 V CA -0.310 61.785 62.300 -0.341 0.000 0.915 58 V CB 0.944 32.376 31.823 -0.653 0.000 0.988 58 V HN 0.217 nan 8.190 nan 0.000 0.466 59 R N 2.730 123.103 120.500 -0.212 0.000 2.009 59 R HA 0.162 4.505 4.340 0.004 0.000 0.213 59 R C 0.740 176.997 176.300 -0.072 0.000 1.297 59 R CA 0.039 56.081 56.100 -0.095 0.000 1.008 59 R CB 0.194 30.471 30.300 -0.038 0.000 0.852 59 R HN 0.694 nan 8.270 nan 0.000 0.475 60 E N 0.654 120.821 120.200 -0.055 0.000 2.259 60 E HA 0.019 4.372 4.350 0.004 0.000 0.281 60 E C -0.290 176.286 176.600 -0.041 0.000 1.037 60 E CA -0.190 56.216 56.400 0.010 0.000 0.854 60 E CB 0.621 30.334 29.700 0.022 0.000 1.051 60 E HN 0.108 nan 8.360 nan 0.000 0.409 61 Y N 3.911 124.219 120.300 0.013 0.000 2.973 61 Y HA 0.055 4.608 4.550 0.005 0.000 0.220 61 Y C -1.375 174.534 175.900 0.016 0.000 0.930 61 Y CA 0.056 58.163 58.100 0.011 0.000 0.961 61 Y CB -0.730 37.733 38.460 0.005 0.000 1.083 61 Y HN 0.562 nan 8.280 nan 0.000 0.470 62 P HA -0.185 nan 4.420 nan 0.000 0.075 62 P C -0.978 176.382 177.300 0.100 0.000 0.607 62 P CA 1.109 64.294 63.100 0.142 0.000 1.085 62 P CB -0.517 31.240 31.700 0.096 0.000 1.717 63 L N 2.996 124.281 121.223 0.102 0.000 2.422 63 L HA 0.452 4.795 4.340 0.004 0.000 0.264 63 L C -0.184 176.723 176.870 0.062 0.000 0.984 63 L CA -1.091 53.781 54.840 0.053 0.000 0.819 63 L CB 2.399 44.447 42.059 -0.018 0.000 1.330 63 L HN -0.036 nan 8.230 nan 0.000 0.410 64 I N 4.646 125.253 120.570 0.061 0.000 2.352 64 I HA 0.203 4.376 4.170 0.004 0.000 0.290 64 I C 0.390 176.530 176.117 0.038 0.000 1.036 64 I CA -0.291 61.048 61.300 0.066 0.000 1.336 64 I CB 0.927 38.982 38.000 0.091 0.000 1.407 64 I HN 0.395 nan 8.210 nan 0.000 0.497 65 L N 5.572 126.814 121.223 0.032 0.000 2.475 65 L HA 0.549 4.891 4.340 0.004 0.000 0.253 65 L C 1.227 178.104 176.870 0.012 0.000 1.198 65 L CA 0.173 55.020 54.840 0.012 0.000 0.814 65 L CB 0.449 42.515 42.059 0.011 0.000 1.134 65 L HN 0.912 nan 8.230 nan 0.000 0.478 66 G N -0.118 108.683 108.800 0.002 0.000 4.432 66 G HA2 -0.085 3.878 3.960 0.004 0.000 0.158 66 G HA3 -0.085 3.878 3.960 0.004 0.000 0.158 66 G C 0.734 175.634 174.900 0.001 0.000 1.637 66 G CA 0.476 45.579 45.100 0.005 0.000 0.900 66 G HN 0.882 nan 8.290 nan 0.000 0.292 67 I N -1.196 119.366 120.570 -0.014 0.000 3.700 67 I HA -0.245 3.927 4.170 0.004 0.000 0.171 67 I C -1.209 174.902 176.117 -0.009 0.000 0.373 67 I CA 2.266 63.549 61.300 -0.029 0.000 1.250 67 I CB -1.210 36.767 38.000 -0.039 0.000 1.079 67 I HN 0.219 nan 8.210 nan 0.000 0.249 68 D N 1.681 122.090 120.400 0.015 0.000 2.787 68 D HA 0.840 5.483 4.640 0.004 0.000 0.246 68 D C -0.508 175.810 176.300 0.030 0.000 1.150 68 D CA 0.493 54.517 54.000 0.040 0.000 0.864 68 D CB 2.031 42.875 40.800 0.074 0.000 1.481 68 D HN 0.542 nan 8.370 nan 0.000 0.509 69 A N 0.744 123.576 122.820 0.019 0.000 2.574 69 A HA 0.848 5.171 4.320 0.004 0.000 0.297 69 A C -1.666 175.905 177.584 -0.022 0.000 1.062 69 A CA -0.539 51.496 52.037 -0.004 0.000 0.686 69 A CB 1.907 20.889 19.000 -0.029 0.000 1.285 69 A HN 0.570 nan 8.150 nan 0.000 0.403 70 A N 0.413 123.225 122.820 -0.013 0.000 2.520 70 A HA 1.016 5.339 4.320 0.004 0.000 0.298 70 A C -0.017 177.551 177.584 -0.026 0.000 1.051 70 A CA 0.129 52.149 52.037 -0.027 0.000 0.690 70 A CB 1.422 20.430 19.000 0.012 0.000 1.281 70 A HN 2.753 nan 8.150 nan 0.000 0.402 71 G N -0.241 108.528 108.800 -0.051 0.000 2.323 71 G HA2 0.622 4.585 3.960 0.004 0.000 0.291 71 G HA3 0.622 4.585 3.960 0.004 0.000 0.291 71 G C -0.549 174.312 174.900 -0.066 0.000 1.278 71 G CA 0.282 45.346 45.100 -0.060 0.000 0.860 71 G HN 1.657 nan 8.290 nan 0.000 0.504 72 T N -1.602 112.910 114.554 -0.071 0.000 2.867 72 T HA 0.627 4.980 4.350 0.004 0.000 0.282 72 T C 0.090 174.757 174.700 -0.056 0.000 1.000 72 T CA -0.622 61.448 62.100 -0.049 0.000 1.042 72 T CB 1.808 70.656 68.868 -0.033 0.000 0.973 72 T HN 0.887 nan 8.240 nan 0.000 0.465 73 V N 4.150 124.045 119.914 -0.032 0.000 2.479 73 V HA 0.032 4.155 4.120 0.004 0.000 0.281 73 V C 1.417 177.511 176.094 0.001 0.000 1.031 73 V CA -0.044 62.239 62.300 -0.029 0.000 1.038 73 V CB 0.540 32.360 31.823 -0.004 0.000 0.981 73 V HN 0.932 nan 8.190 nan 0.000 0.478 74 V N 3.828 123.752 119.914 0.016 0.000 2.300 74 V HA 0.040 4.163 4.120 0.004 0.000 0.241 74 V C 0.902 177.021 176.094 0.041 0.000 1.034 74 V CA 1.496 63.829 62.300 0.054 0.000 1.021 74 V CB 0.223 32.128 31.823 0.136 0.000 0.662 74 V HN 0.948 nan 8.190 nan 0.000 0.458 75 S N -0.976 114.741 115.700 0.029 0.000 2.619 75 S HA 0.600 5.072 4.470 0.004 0.000 0.280 75 S C -0.756 173.847 174.600 0.006 0.000 1.150 75 S CA -0.399 57.812 58.200 0.018 0.000 0.978 75 S CB 1.933 65.142 63.200 0.015 0.000 1.041 75 S HN 0.171 nan 8.310 nan 0.000 0.485 76 S N 1.772 117.481 115.700 0.015 0.000 2.498 76 S HA 0.410 4.883 4.470 0.004 0.000 0.317 76 S C 0.523 175.133 174.600 0.016 0.000 1.090 76 S CA -0.789 57.422 58.200 0.018 0.000 1.089 76 S CB 0.771 64.010 63.200 0.064 0.000 0.997 76 S HN 0.841 nan 8.310 nan 0.000 0.470 77 N N 3.249 121.949 118.700 0.001 0.000 2.422 77 N HA -0.028 4.714 4.740 0.004 0.000 0.181 77 N C -0.404 175.109 175.510 0.005 0.000 1.080 77 N CA 0.285 53.334 53.050 -0.003 0.000 0.893 77 N CB 0.198 38.675 38.487 -0.017 0.000 0.973 77 N HN 0.629 nan 8.380 nan 0.000 0.456 78 D N 0.956 121.370 120.400 0.024 0.000 2.249 78 D HA 0.130 4.773 4.640 0.004 0.000 0.246 78 D C -1.597 174.743 176.300 0.067 0.000 1.114 78 D CA -1.861 52.168 54.000 0.049 0.000 0.854 78 D CB 1.971 42.826 40.800 0.091 0.000 1.132 78 D HN 0.144 nan 8.370 nan 0.000 0.461 79 P HA -0.054 nan 4.420 nan 0.000 0.226 79 P C 1.003 178.285 177.300 -0.030 0.000 1.153 79 P CA 0.534 63.635 63.100 0.002 0.000 0.777 79 P CB 0.458 32.150 31.700 -0.014 0.000 0.794 80 R N -1.530 118.944 120.500 -0.044 0.000 2.189 80 R HA 0.055 4.397 4.340 0.004 0.000 0.223 80 R C 0.427 176.445 176.300 -0.470 0.000 1.092 80 R CA 0.710 56.667 56.100 -0.239 0.000 0.989 80 R CB -0.257 29.886 30.300 -0.262 0.000 0.876 80 R HN 0.242 nan 8.270 nan 0.000 0.457 81 F N -0.767 119.159 119.950 -0.040 0.000 2.546 81 F HA 0.583 5.112 4.527 0.004 0.000 0.320 81 F C 0.089 175.870 175.800 -0.031 0.000 1.076 81 F CA -1.145 56.832 58.000 -0.038 0.000 0.928 81 F CB 1.684 40.656 39.000 -0.047 0.000 1.189 81 F HN -0.168 nan 8.300 nan 0.000 0.465 82 A N 0.983 123.896 122.820 0.155 0.000 2.435 82 A HA 0.628 4.950 4.320 0.004 0.000 0.296 82 A C -0.981 176.649 177.584 0.076 0.000 1.147 82 A CA -0.866 51.219 52.037 0.080 0.000 0.775 82 A CB 0.880 19.900 19.000 0.034 0.000 1.340 82 A HN 0.747 nan 8.150 nan 0.000 0.427 83 E N 0.063 120.291 120.200 0.047 0.000 2.328 83 E HA 0.378 4.730 4.350 0.004 0.000 0.265 83 E C 0.818 177.437 176.600 0.030 0.000 1.057 83 E CA 1.050 57.471 56.400 0.035 0.000 0.916 83 E CB 0.334 30.050 29.700 0.027 0.000 0.993 83 E HN 1.372 nan 8.360 nan 0.000 0.446 84 G N 3.623 112.440 108.800 0.027 0.000 2.184 84 G HA2 -0.186 3.777 3.960 0.004 0.000 0.206 84 G HA3 -0.186 3.777 3.960 0.004 0.000 0.206 84 G C -0.371 174.544 174.900 0.026 0.000 0.995 84 G CA -0.581 44.531 45.100 0.020 0.000 0.651 84 G HN 0.537 nan 8.290 nan 0.000 0.511 85 D N 1.877 122.305 120.400 0.047 0.000 2.338 85 D HA 0.354 4.996 4.640 0.004 0.000 0.255 85 D C 0.654 176.979 176.300 0.041 0.000 1.237 85 D CA 0.243 54.284 54.000 0.068 0.000 0.883 85 D CB 0.655 41.550 40.800 0.159 0.000 1.087 85 D HN 0.493 nan 8.370 nan 0.000 0.485 86 E N 1.133 121.347 120.200 0.023 0.000 2.328 86 E HA 0.247 4.599 4.350 0.004 0.000 0.265 86 E C -0.441 176.152 176.600 -0.012 0.000 1.057 86 E CA -0.005 56.394 56.400 -0.001 0.000 0.916 86 E CB 1.389 31.089 29.700 0.000 0.000 0.993 86 E HN 0.084 nan 8.360 nan 0.000 0.446 87 V N 4.870 124.754 119.914 -0.050 0.000 3.114 87 V HA 0.463 4.585 4.120 0.004 0.000 0.308 87 V C -1.242 174.760 176.094 -0.154 0.000 1.168 87 V CA -0.736 61.512 62.300 -0.087 0.000 1.015 87 V CB 2.099 33.867 31.823 -0.091 0.000 1.050 87 V HN 0.496 nan 8.190 nan 0.000 0.433 88 I N 4.273 124.703 120.570 -0.232 0.000 2.389 88 I HA 0.697 4.869 4.170 0.004 0.000 0.288 88 I C 0.162 176.153 176.117 -0.209 0.000 0.999 88 I CA -0.489 60.638 61.300 -0.288 0.000 1.129 88 I CB 1.813 39.444 38.000 -0.615 0.000 1.288 88 I HN 0.693 nan 8.210 nan 0.000 0.444 89 A N 4.745 127.491 122.820 -0.123 0.000 2.249 89 A HA 0.814 5.137 4.320 0.004 0.000 0.314 89 A C -0.302 177.272 177.584 -0.016 0.000 1.290 89 A CA -0.251 51.755 52.037 -0.051 0.000 0.893 89 A CB 0.521 19.498 19.000 -0.038 0.000 1.165 89 A HN 0.640 nan 8.150 nan 0.000 0.530 90 T N 1.638 116.199 114.554 0.011 0.000 2.952 90 T HA 0.657 5.010 4.350 0.004 0.000 0.305 90 T C 0.133 174.799 174.700 -0.056 0.000 1.064 90 T CA 0.448 62.540 62.100 -0.013 0.000 1.008 90 T CB 1.330 70.200 68.868 0.004 0.000 1.078 90 T HN 1.255 nan 8.240 nan 0.000 0.459 91 S N 0.811 116.422 115.700 -0.147 0.000 3.486 91 S HA -0.204 4.268 4.470 0.004 0.000 0.632 91 S C 0.331 174.668 174.600 -0.438 0.000 2.553 91 S CA 1.020 59.022 58.200 -0.330 0.000 2.974 91 S CB -1.329 61.571 63.200 -0.500 0.000 0.320 91 S HN 1.149 nan 8.310 nan 0.000 1.613 92 Y N -0.184 119.604 120.300 -0.854 0.000 2.802 92 Y HA -0.354 4.198 4.550 0.004 0.000 0.472 92 Y C 1.776 177.073 175.900 -1.005 0.000 1.142 92 Y CA 1.800 59.099 58.100 -1.336 0.000 2.747 92 Y CB -1.255 36.046 38.460 -1.931 0.000 1.149 92 Y HN 0.725 nan 8.280 nan 0.000 0.613 93 E N 0.219 120.006 120.200 -0.688 0.000 2.572 93 E HA 0.279 4.632 4.350 0.004 0.000 0.220 93 E C -0.531 175.982 176.600 -0.146 0.000 0.945 93 E CA -0.077 56.148 56.400 -0.292 0.000 1.070 93 E CB 0.424 30.066 29.700 -0.097 0.000 1.090 93 E HN 0.187 nan 8.360 nan 0.000 0.506 94 L N 1.192 122.318 121.223 -0.161 0.000 2.513 94 L HA 0.085 4.427 4.340 0.004 0.000 0.272 94 L C 1.358 178.192 176.870 -0.060 0.000 1.187 94 L CA 0.836 55.649 54.840 -0.045 0.000 0.895 94 L CB 0.199 42.248 42.059 -0.017 0.000 1.147 94 L HN 0.313 nan 8.230 nan 0.000 0.483 95 G N 2.409 111.191 108.800 -0.029 0.000 2.168 95 G HA2 -0.253 3.710 3.960 0.004 0.000 0.263 95 G HA3 -0.253 3.710 3.960 0.004 0.000 0.263 95 G C 0.500 175.364 174.900 -0.059 0.000 0.977 95 G CA 0.468 45.546 45.100 -0.036 0.000 0.659 95 G HN 0.485 nan 8.290 nan 0.000 0.533 96 V N -1.082 118.792 119.914 -0.068 0.000 3.134 96 V HA 0.264 4.387 4.120 0.004 0.000 0.222 96 V C 2.028 178.079 176.094 -0.071 0.000 1.247 96 V CA 1.895 64.148 62.300 -0.078 0.000 1.281 96 V CB 0.673 32.447 31.823 -0.081 0.000 1.169 96 V HN 0.256 nan 8.190 nan 0.000 0.512 97 S N -0.964 114.714 115.700 -0.036 0.000 2.666 97 S HA 0.380 4.852 4.470 0.004 0.000 0.239 97 S C 0.470 175.086 174.600 0.026 0.000 1.031 97 S CA -0.237 57.959 58.200 -0.007 0.000 1.015 97 S CB 0.716 63.933 63.200 0.028 0.000 0.981 97 S HN 0.390 nan 8.310 nan 0.000 0.547 98 R N 1.426 121.945 120.500 0.031 0.000 2.771 98 R HA 0.328 4.670 4.340 0.004 0.000 0.274 98 R C -1.954 174.376 176.300 0.049 0.000 0.987 98 R CA -0.606 55.536 56.100 0.070 0.000 0.908 98 R CB 1.076 31.467 30.300 0.151 0.000 1.213 98 R HN 0.029 nan 8.270 nan 0.000 0.468 99 D N 1.033 121.469 120.400 0.060 0.000 2.487 99 D HA 0.127 4.769 4.640 0.004 0.000 0.243 99 D C 0.625 176.952 176.300 0.046 0.000 1.154 99 D CA 0.829 54.862 54.000 0.055 0.000 0.876 99 D CB 1.046 41.889 40.800 0.073 0.000 1.161 99 D HN 0.599 nan 8.370 nan 0.000 0.478 100 G N 1.037 109.855 108.800 0.030 0.000 2.546 100 G HA2 0.430 4.392 3.960 0.004 0.000 0.239 100 G HA3 0.430 4.392 3.960 0.004 0.000 0.239 100 G C 0.921 175.826 174.900 0.008 0.000 1.476 100 G CA -0.255 44.854 45.100 0.016 0.000 1.064 100 G HN 0.534 nan 8.290 nan 0.000 0.561 101 G N -1.318 107.482 108.800 0.000 0.000 3.228 101 G HA2 0.257 4.219 3.960 0.004 0.000 0.245 101 G HA3 0.257 4.219 3.960 0.004 0.000 0.245 101 G C 0.670 175.562 174.900 -0.014 0.000 1.051 101 G CA -0.360 44.731 45.100 -0.015 0.000 0.809 101 G HN 0.317 nan 8.290 nan 0.000 0.531 102 L N 3.323 124.549 121.223 0.004 0.000 2.650 102 L HA 0.317 4.659 4.340 0.004 0.000 0.239 102 L C 0.186 177.066 176.870 0.017 0.000 1.412 102 L CA -0.133 54.714 54.840 0.012 0.000 1.219 102 L CB -0.678 41.395 42.059 0.022 0.000 1.534 102 L HN 0.282 nan 8.230 nan 0.000 0.430 103 S N -1.733 113.958 115.700 -0.015 0.000 2.586 103 S HA 0.310 4.782 4.470 0.004 0.000 0.277 103 S C -0.904 173.618 174.600 -0.130 0.000 1.131 103 S CA -1.223 56.967 58.200 -0.016 0.000 0.848 103 S CB 1.138 64.353 63.200 0.024 0.000 1.091 103 S HN 0.245 nan 8.310 nan 0.000 0.453 104 E N 1.142 121.259 120.200 -0.138 0.000 2.324 104 E HA 0.411 4.764 4.350 0.004 0.000 0.271 104 E C -1.213 175.032 176.600 -0.592 0.000 1.028 104 E CA -0.109 56.117 56.400 -0.289 0.000 0.890 104 E CB 0.017 29.677 29.700 -0.068 0.000 1.004 104 E HN 0.598 nan 8.360 nan 0.000 0.431 105 Y N -0.518 119.468 120.300 -0.523 0.000 2.585 105 Y HA -0.221 4.332 4.550 0.004 0.000 0.029 105 Y C -0.332 175.267 175.900 -0.502 0.000 1.781 105 Y CA 0.419 58.181 58.100 -0.564 0.000 1.362 105 Y CB -0.881 37.124 38.460 -0.758 0.000 2.012 105 Y HN 0.641 nan 8.280 nan 0.000 0.266 106 A N 2.703 125.442 122.820 -0.135 0.000 2.427 106 A HA 0.729 5.052 4.320 0.004 0.000 0.298 106 A C -0.661 176.896 177.584 -0.045 0.000 1.036 106 A CA -0.136 51.850 52.037 -0.084 0.000 0.701 106 A CB 1.949 20.902 19.000 -0.077 0.000 1.250 106 A HN 0.883 nan 8.150 nan 0.000 0.412 107 S N 1.350 117.040 115.700 -0.016 0.000 2.410 107 S HA 0.571 5.043 4.470 0.004 0.000 0.304 107 S C -0.801 173.781 174.600 -0.029 0.000 1.095 107 S CA -0.326 57.859 58.200 -0.026 0.000 1.089 107 S CB 0.421 63.617 63.200 -0.005 0.000 0.968 107 S HN 1.872 nan 8.310 nan 0.000 0.480 108 V N 7.490 127.359 119.914 -0.076 0.000 2.668 108 V HA 0.620 4.743 4.120 0.004 0.000 0.304 108 V C -2.753 173.205 176.094 -0.228 0.000 1.071 108 V CA -2.285 59.970 62.300 -0.075 0.000 0.894 108 V CB 2.131 33.965 31.823 0.018 0.000 1.008 108 V HN 0.688 nan 8.190 nan 0.000 0.425 109 P HA 0.162 nan 4.420 nan 0.000 0.267 109 P C 0.903 177.913 177.300 -0.483 0.000 1.201 109 P CA 0.649 63.436 63.100 -0.522 0.000 0.775 109 P CB 0.726 31.880 31.700 -0.910 0.000 0.854 110 G N 1.449 110.042 108.800 -0.345 0.000 2.559 110 G HA2 -0.177 3.786 3.960 0.004 0.000 0.216 110 G HA3 -0.177 3.786 3.960 0.004 0.000 0.216 110 G C 0.794 175.657 174.900 -0.063 0.000 1.126 110 G CA 0.279 45.262 45.100 -0.195 0.000 0.778 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 D N -0.241 119.986 120.400 -0.289 0.000 2.317 111 D HA -0.022 4.621 4.640 0.004 0.000 0.211 111 D C 1.096 177.308 176.300 -0.146 0.000 0.966 111 D CA 0.403 54.263 54.000 -0.233 0.000 0.876 111 D CB 0.060 40.646 40.800 -0.357 0.000 0.927 111 D HN 0.494 nan 8.370 nan 0.000 0.519 112 W N 0.833 121.942 121.300 -0.319 0.000 3.132 112 W HA 0.334 4.996 4.660 0.003 0.000 0.364 112 W C 0.004 176.412 176.519 -0.186 0.000 1.129 112 W CA -0.501 56.576 57.345 -0.446 0.000 1.815 112 W CB -0.309 28.799 29.460 -0.587 0.000 1.099 112 W HN -0.186 nan 8.180 nan 0.000 0.605 113 L N 1.893 123.132 121.223 0.026 0.000 2.280 113 L HA 0.386 4.728 4.340 0.004 0.000 0.287 113 L C 0.312 177.233 176.870 0.085 0.000 1.023 113 L CA -0.845 53.968 54.840 -0.044 0.000 0.819 113 L CB 1.198 43.034 42.059 -0.371 0.000 1.212 113 L HN -0.349 nan 8.230 nan 0.000 0.420 114 V N 1.982 121.875 119.914 -0.036 0.000 2.394 114 V HA 0.532 4.655 4.120 0.004 0.000 0.282 114 V C -2.442 173.598 176.094 -0.089 0.000 1.031 114 V CA -2.556 59.705 62.300 -0.065 0.000 0.881 114 V CB 0.830 32.519 31.823 -0.224 0.000 0.982 114 V HN 0.490 nan 8.190 nan 0.000 0.451 115 P HA 0.166 nan 4.420 nan 0.000 0.267 115 P C -0.263 176.997 177.300 -0.068 0.000 1.205 115 P CA -0.263 62.845 63.100 0.013 0.000 0.765 115 P CB 0.516 32.231 31.700 0.026 0.000 0.828 116 L N 7.188 128.367 121.223 -0.075 0.000 2.584 116 L HA 0.136 4.479 4.340 0.004 0.000 0.272 116 L C -2.100 174.761 176.870 -0.016 0.000 1.195 116 L CA -1.117 53.672 54.840 -0.085 0.000 0.920 116 L CB -0.841 41.187 42.059 -0.053 0.000 1.173 116 L HN 0.320 nan 8.230 nan 0.000 0.489 117 P HA 0.027 nan 4.420 nan 0.000 0.266 117 P C -0.117 177.221 177.300 0.063 0.000 1.195 117 P CA -0.080 63.062 63.100 0.070 0.000 0.768 117 P CB 0.652 32.438 31.700 0.142 0.000 0.838 118 Q N 2.627 122.459 119.800 0.054 0.000 2.170 118 Q HA -0.174 4.169 4.340 0.004 0.000 0.203 118 Q C 1.258 177.289 176.000 0.051 0.000 0.976 118 Q CA 1.640 57.469 55.803 0.044 0.000 0.858 118 Q CB -0.615 28.144 28.738 0.035 0.000 0.907 118 Q HN 0.316 nan 8.270 nan 0.000 0.433 119 N N -0.785 117.954 118.700 0.066 0.000 2.362 119 N HA 0.175 4.918 4.740 0.004 0.000 0.204 119 N C -1.247 174.319 175.510 0.093 0.000 1.166 119 N CA 0.091 53.183 53.050 0.070 0.000 0.831 119 N CB 0.232 38.761 38.487 0.070 0.000 1.008 119 N HN 0.126 nan 8.380 nan 0.000 0.472 120 L N 0.180 121.462 121.223 0.098 0.000 2.410 120 L HA 0.431 4.774 4.340 0.004 0.000 0.270 120 L C 0.055 176.968 176.870 0.072 0.000 0.983 120 L CA -0.864 54.047 54.840 0.119 0.000 0.822 120 L CB 1.940 44.121 42.059 0.202 0.000 1.285 120 L HN 0.029 nan 8.230 nan 0.000 0.409 121 S N 1.983 117.710 115.700 0.046 0.000 2.681 121 S HA 0.439 4.911 4.470 0.004 0.000 0.270 121 S C 1.026 175.626 174.600 -0.000 0.000 1.209 121 S CA -0.811 57.398 58.200 0.014 0.000 0.988 121 S CB 1.076 64.269 63.200 -0.011 0.000 1.006 121 S HN 0.582 nan 8.310 nan 0.000 0.558 122 L N 0.374 121.598 121.223 0.002 0.000 2.191 122 L HA -0.040 4.302 4.340 0.004 0.000 0.212 122 L C 2.732 179.527 176.870 -0.124 0.000 1.103 122 L CA 1.326 56.179 54.840 0.023 0.000 0.769 122 L CB -0.469 41.670 42.059 0.133 0.000 0.908 122 L HN 0.822 nan 8.230 nan 0.000 0.438 123 K N 0.489 120.654 120.400 -0.391 0.000 2.044 123 K HA -0.149 4.173 4.320 0.004 0.000 0.204 123 K C 1.906 178.278 176.600 -0.380 0.000 1.049 123 K CA 1.158 56.930 56.287 -0.859 0.000 0.945 123 K CB 0.090 32.078 32.500 -0.854 0.000 0.724 123 K HN 0.278 nan 8.250 nan 0.000 0.440 124 E N 0.640 120.725 120.200 -0.190 0.000 2.153 124 E HA -0.097 4.256 4.350 0.004 0.000 0.194 124 E C 0.682 177.308 176.600 0.043 0.000 0.988 124 E CA 0.475 56.816 56.400 -0.099 0.000 0.811 124 E CB -0.006 29.684 29.700 -0.018 0.000 0.746 124 E HN 0.359 nan 8.360 nan 0.000 0.466 128 Y N 1.873 122.218 120.300 0.076 0.000 2.109 128 Y HA 0.364 4.918 4.550 0.006 0.000 0.281 128 Y C 2.055 178.005 175.900 0.084 0.000 1.113 128 Y CA 2.129 60.260 58.100 0.052 0.000 1.098 128 Y CB -0.474 37.993 38.460 0.012 0.000 0.996 128 Y HN 0.479 nan 8.280 nan 0.000 0.485 129 G N -0.020 108.999 108.800 0.364 0.000 2.528 129 G HA2 -0.349 3.614 3.960 0.004 0.000 0.262 129 G HA3 -0.349 3.614 3.960 0.004 0.000 0.262 129 G C 0.842 175.893 174.900 0.251 0.000 1.200 129 G CA 0.463 45.730 45.100 0.279 0.000 0.951 129 G HN 0.267 nan 8.290 nan 0.000 0.566 130 T N 1.391 116.043 114.554 0.163 0.000 2.851 130 T HA 0.271 4.624 4.350 0.004 0.000 0.262 130 T C 2.836 177.610 174.700 0.125 0.000 1.043 130 T CA 2.426 64.604 62.100 0.130 0.000 1.140 130 T CB -0.527 68.380 68.868 0.066 0.000 0.872 130 T HN 1.449 nan 8.240 nan 0.000 0.446 131 A N 1.405 124.285 122.820 0.099 0.000 1.972 131 A HA 0.115 4.437 4.320 0.004 0.000 0.219 131 A C 2.533 180.151 177.584 0.056 0.000 1.169 131 A CA 1.792 53.869 52.037 0.067 0.000 0.635 131 A CB -1.208 17.832 19.000 0.066 0.000 0.810 131 A HN 0.506 nan 8.150 nan 0.000 0.446 132 G N -1.735 107.128 108.800 0.105 0.000 2.403 132 G HA2 -0.124 3.839 3.960 0.004 0.000 0.216 132 G HA3 -0.124 3.839 3.960 0.004 0.000 0.216 132 G C 1.414 176.231 174.900 -0.138 0.000 1.154 132 G CA 0.967 46.132 45.100 0.107 0.000 0.784 132 G HN 0.480 nan 8.290 nan 0.000 0.538 133 F N 2.146 121.903 119.950 -0.322 0.000 2.206 133 F HA -0.008 4.522 4.527 0.006 0.000 0.298 133 F C 2.761 178.397 175.800 -0.273 0.000 1.090 133 F CA 1.864 59.589 58.000 -0.460 0.000 1.323 133 F CB -0.203 38.553 39.000 -0.408 0.000 1.028 133 F HN 0.085 nan 8.300 nan 0.000 0.492 134 T N 0.245 114.753 114.554 -0.076 0.000 2.821 134 T HA -0.103 4.249 4.350 0.004 0.000 0.267 134 T C 2.208 176.797 174.700 -0.185 0.000 1.046 134 T CA 1.186 63.216 62.100 -0.116 0.000 1.139 134 T CB -0.660 68.195 68.868 -0.022 0.000 0.871 134 T HN 0.334 nan 8.240 nan 0.000 0.454 135 A N 1.273 123.996 122.820 -0.161 0.000 1.929 135 A HA 0.318 4.640 4.320 0.004 0.000 0.216 135 A C 2.590 180.046 177.584 -0.214 0.000 1.176 135 A CA 1.522 53.468 52.037 -0.153 0.000 0.628 135 A CB -0.903 18.043 19.000 -0.090 0.000 0.816 135 A HN 0.490 nan 8.150 nan 0.000 0.444 136 A N -0.671 121.959 122.820 -0.317 0.000 1.897 136 A HA 0.078 4.400 4.320 0.004 0.000 0.215 136 A C 2.056 179.414 177.584 -0.377 0.000 1.181 136 A CA 1.487 53.305 52.037 -0.365 0.000 0.620 136 A CB -0.534 18.157 19.000 -0.514 0.000 0.821 136 A HN 0.557 nan 8.150 nan 0.000 0.443 137 L N 0.004 120.902 121.223 -0.543 0.000 2.141 137 L HA -0.075 4.268 4.340 0.004 0.000 0.209 137 L C 2.474 179.214 176.870 -0.216 0.000 1.094 137 L CA 2.153 56.722 54.840 -0.451 0.000 0.763 137 L CB -0.501 41.188 42.059 -0.617 0.000 0.908 137 L HN 0.298 nan 8.230 nan 0.000 0.437 138 S N -1.142 114.434 115.700 -0.206 0.000 2.348 138 S HA -0.165 4.307 4.470 0.004 0.000 0.221 138 S C 1.936 176.457 174.600 -0.132 0.000 1.033 138 S CA 1.537 59.648 58.200 -0.148 0.000 1.010 138 S CB -0.445 62.666 63.200 -0.149 0.000 0.891 138 S HN 0.343 nan 8.310 nan 0.000 0.442 139 V N 1.254 121.084 119.914 -0.140 0.000 2.343 139 V HA -0.212 3.911 4.120 0.004 0.000 0.247 139 V C 2.208 178.261 176.094 -0.069 0.000 1.051 139 V CA 2.237 64.463 62.300 -0.124 0.000 1.036 139 V CB -0.873 30.885 31.823 -0.108 0.000 0.654 139 V HN 0.512 nan 8.190 nan 0.000 0.451 140 H N 0.345 119.325 119.070 -0.149 0.000 2.353 140 H HA -0.081 4.482 4.556 0.012 0.000 0.300 140 H C 2.476 177.749 175.328 -0.091 0.000 1.090 140 H CA 1.653 57.630 56.048 -0.118 0.000 1.327 140 H CB 0.078 29.746 29.762 -0.156 0.000 1.383 140 H HN 0.111 nan 8.280 nan 0.000 0.508 141 R N -0.006 120.471 120.500 -0.039 0.000 2.090 141 R HA -0.038 4.305 4.340 0.004 0.000 0.228 141 R C 2.543 178.789 176.300 -0.090 0.000 1.110 141 R CA 0.836 56.897 56.100 -0.066 0.000 0.973 141 R CB -0.633 29.642 30.300 -0.042 0.000 0.869 141 R HN 0.391 nan 8.270 nan 0.000 0.440 142 L N 0.723 121.888 121.223 -0.097 0.000 2.017 142 L HA -0.155 4.187 4.340 0.004 0.000 0.208 142 L C 2.185 179.006 176.870 -0.082 0.000 1.073 142 L CA 1.470 56.253 54.840 -0.096 0.000 0.745 142 L CB -0.406 41.575 42.059 -0.129 0.000 0.894 142 L HN 0.186 nan 8.230 nan 0.000 0.432 143 E N -0.414 119.732 120.200 -0.090 0.000 2.268 143 E HA -0.230 4.122 4.350 0.004 0.000 0.195 143 E C 2.150 178.692 176.600 -0.096 0.000 0.995 143 E CA 0.651 57.013 56.400 -0.063 0.000 0.836 143 E CB -0.001 29.666 29.700 -0.056 0.000 0.763 143 E HN 0.551 nan 8.360 nan 0.000 0.491 144 Q N 0.111 119.827 119.800 -0.140 0.000 2.297 144 Q HA -0.014 4.328 4.340 0.004 0.000 0.204 144 Q C 1.367 177.328 176.000 -0.065 0.000 0.962 144 Q CA 0.615 56.347 55.803 -0.118 0.000 0.879 144 Q CB 0.193 28.850 28.738 -0.134 0.000 0.947 144 Q HN 0.257 nan 8.270 nan 0.000 0.462 145 N N -1.061 117.606 118.700 -0.056 0.000 2.236 145 N HA 0.065 4.808 4.740 0.004 0.000 0.196 145 N C 0.266 175.760 175.510 -0.027 0.000 1.114 145 N CA 0.727 53.754 53.050 -0.038 0.000 0.859 145 N CB 1.504 39.967 38.487 -0.040 0.000 0.982 145 N HN 0.265 nan 8.380 nan 0.000 0.493 146 G N 1.061 109.849 108.800 -0.019 0.000 2.181 146 G HA2 -0.155 3.808 3.960 0.004 0.000 0.152 146 G HA3 -0.155 3.808 3.960 0.004 0.000 0.152 146 G C -0.516 174.399 174.900 0.025 0.000 1.026 146 G CA -0.598 44.504 45.100 0.003 0.000 0.699 146 G HN 0.158 nan 8.290 nan 0.000 0.497 147 L N 1.958 123.199 121.223 0.030 0.000 2.295 147 L HA 0.704 5.047 4.340 0.004 0.000 0.288 147 L C 0.075 177.069 176.870 0.206 0.000 1.079 147 L CA 0.328 55.215 54.840 0.079 0.000 0.830 147 L CB 0.930 42.985 42.059 -0.005 0.000 1.200 147 L HN 0.243 nan 8.230 nan 0.000 0.438 148 S N 5.771 121.604 115.700 0.222 0.000 2.526 148 S HA 0.534 5.006 4.470 0.004 0.000 0.293 148 S C -1.771 172.890 174.600 0.101 0.000 1.092 148 S CA -1.336 56.949 58.200 0.141 0.000 0.980 148 S CB 2.026 65.254 63.200 0.046 0.000 1.048 148 S HN 0.387 nan 8.310 nan 0.000 0.483 149 P HA -0.159 nan 4.420 nan 0.000 0.216 149 P C 1.240 178.484 177.300 -0.094 0.000 1.150 149 P CA 1.062 63.914 63.100 -0.414 0.000 0.843 149 P CB 0.096 31.463 31.700 -0.554 0.000 0.787 150 E N 0.317 120.480 120.200 -0.061 0.000 2.435 150 E HA -0.111 4.242 4.350 0.004 0.000 0.195 150 E C 1.165 177.775 176.600 0.017 0.000 1.029 150 E CA 0.895 57.283 56.400 -0.021 0.000 0.865 150 E CB -0.551 29.132 29.700 -0.028 0.000 0.833 150 E HN 0.253 nan 8.360 nan 0.000 0.510 151 K N 0.749 121.176 120.400 0.044 0.000 2.487 151 K HA 0.196 4.519 4.320 0.004 0.000 0.192 151 K C 0.493 177.137 176.600 0.073 0.000 1.027 151 K CA 0.515 56.837 56.287 0.059 0.000 1.054 151 K CB 0.423 32.965 32.500 0.071 0.000 0.824 151 K HN 0.283 nan 8.250 nan 0.000 0.510 152 G N -0.041 108.811 108.800 0.087 0.000 2.351 152 G HA2 -0.107 3.856 3.960 0.004 0.000 0.353 152 G HA3 -0.107 3.856 3.960 0.004 0.000 0.353 152 G C -1.082 173.904 174.900 0.143 0.000 1.358 152 G CA -1.070 44.086 45.100 0.094 0.000 0.995 152 G HN -0.023 nan 8.290 nan 0.000 0.611 153 S N -1.260 114.530 115.700 0.151 0.000 2.576 153 S HA 0.558 5.030 4.470 0.004 0.000 0.276 153 S C 0.414 175.159 174.600 0.243 0.000 1.339 153 S CA -0.370 57.953 58.200 0.204 0.000 1.039 153 S CB 1.459 64.795 63.200 0.225 0.000 0.902 153 S HN 1.095 nan 8.310 nan 0.000 0.516 154 V N 3.904 123.910 119.914 0.153 0.000 2.417 154 V HA 0.358 4.481 4.120 0.004 0.000 0.291 154 V C -0.158 175.872 176.094 -0.106 0.000 1.024 154 V CA -0.835 61.470 62.300 0.009 0.000 0.861 154 V CB 1.517 33.257 31.823 -0.139 0.000 0.985 154 V HN 0.675 nan 8.190 nan 0.000 0.436 155 L N 6.007 127.033 121.223 -0.328 0.000 2.326 155 L HA 0.577 4.920 4.340 0.004 0.000 0.278 155 L C -0.598 176.044 176.870 -0.379 0.000 1.092 155 L CA 0.121 54.604 54.840 -0.595 0.000 0.810 155 L CB 1.735 42.977 42.059 -1.361 0.000 1.153 155 L HN 0.500 nan 8.230 nan 0.000 0.439 156 V N 4.405 124.144 119.914 -0.292 0.000 2.349 156 V HA 0.291 4.413 4.120 0.004 0.000 0.284 156 V C 0.317 176.298 176.094 -0.189 0.000 1.014 156 V CA -0.644 61.530 62.300 -0.210 0.000 0.826 156 V CB 1.593 33.328 31.823 -0.146 0.000 1.009 156 V HN 0.857 nan 8.190 nan 0.000 0.431 157 T N 2.642 117.082 114.554 -0.189 0.000 2.899 157 T HA 0.460 4.812 4.350 0.004 0.000 0.295 157 T C 1.120 175.757 174.700 -0.105 0.000 1.033 157 T CA 0.625 62.635 62.100 -0.149 0.000 1.084 157 T CB 1.154 69.931 68.868 -0.152 0.000 0.979 157 T HN 1.414 nan 8.240 nan 0.000 0.532 158 G N 1.063 109.817 108.800 -0.078 0.000 2.393 158 G HA2 -0.120 3.843 3.960 0.004 0.000 0.299 158 G HA3 -0.120 3.843 3.960 0.004 0.000 0.299 158 G C 0.770 175.646 174.900 -0.040 0.000 0.990 158 G CA 0.119 45.184 45.100 -0.058 0.000 1.118 158 G HN 1.094 nan 8.290 nan 0.000 0.513 159 A N -0.664 122.142 122.820 -0.024 0.000 2.235 159 A HA 0.313 4.635 4.320 0.004 0.000 0.208 159 A C 2.301 179.928 177.584 0.070 0.000 1.172 159 A CA 2.024 54.059 52.037 -0.003 0.000 0.786 159 A CB -0.195 18.791 19.000 -0.023 0.000 0.804 159 A HN 0.627 nan 8.150 nan 0.000 0.479 160 T N 0.143 114.742 114.554 0.075 0.000 2.857 160 T HA 0.101 4.453 4.350 0.004 0.000 0.266 160 T C 1.391 176.148 174.700 0.095 0.000 1.048 160 T CA 0.936 63.106 62.100 0.117 0.000 1.139 160 T CB -0.289 68.610 68.868 0.052 0.000 0.874 160 T HN 0.538 nan 8.240 nan 0.000 0.455 161 G N -0.002 108.825 108.800 0.045 0.000 2.525 161 G HA2 0.424 4.386 3.960 0.004 0.000 0.276 161 G HA3 0.424 4.386 3.960 0.004 0.000 0.276 161 G C 1.251 176.182 174.900 0.050 0.000 1.388 161 G CA -0.019 45.101 45.100 0.033 0.000 1.050 161 G HN 0.296 nan 8.290 nan 0.000 0.520 162 G N -1.576 107.249 108.800 0.042 0.000 2.404 162 G HA2 -0.066 3.896 3.960 0.004 0.000 0.213 162 G HA3 -0.066 3.896 3.960 0.004 0.000 0.213 162 G C 1.710 176.628 174.900 0.030 0.000 1.189 162 G CA 1.291 46.420 45.100 0.049 0.000 0.796 162 G HN 0.450 nan 8.290 nan 0.000 0.532 163 V N 1.651 121.569 119.914 0.006 0.000 2.343 163 V HA -0.057 4.065 4.120 0.004 0.000 0.247 163 V C 3.082 179.155 176.094 -0.034 0.000 1.051 163 V CA 2.045 64.333 62.300 -0.019 0.000 1.036 163 V CB -1.102 30.696 31.823 -0.042 0.000 0.654 163 V HN 0.423 nan 8.190 nan 0.000 0.451 164 G N 0.056 108.835 108.800 -0.034 0.000 2.394 164 G HA2 -0.077 3.885 3.960 0.004 0.000 0.214 164 G HA3 -0.077 3.885 3.960 0.004 0.000 0.214 164 G C 1.648 176.530 174.900 -0.031 0.000 1.176 164 G CA 0.813 45.886 45.100 -0.045 0.000 0.786 164 G HN 0.569 nan 8.290 nan 0.000 0.533 165 G N 0.992 109.795 108.800 0.006 0.000 2.440 165 G HA2 -0.167 3.795 3.960 0.004 0.000 0.218 165 G HA3 -0.167 3.795 3.960 0.004 0.000 0.218 165 G C 1.765 176.652 174.900 -0.021 0.000 1.154 165 G CA 0.839 45.942 45.100 0.005 0.000 0.767 165 G HN 0.442 nan 8.290 nan 0.000 0.552 166 I N 1.184 121.756 120.570 0.004 0.000 2.353 166 I HA -0.053 4.119 4.170 0.004 0.000 0.248 166 I C 3.202 179.318 176.117 -0.003 0.000 1.119 166 I CA 0.764 62.076 61.300 0.020 0.000 1.417 166 I CB -0.101 37.941 38.000 0.071 0.000 1.078 166 I HN 0.223 nan 8.210 nan 0.000 0.421 167 A N 0.375 123.174 122.820 -0.034 0.000 1.972 167 A HA -0.126 4.197 4.320 0.004 0.000 0.219 167 A C 2.422 179.966 177.584 -0.067 0.000 1.169 167 A CA 1.436 53.433 52.037 -0.067 0.000 0.635 167 A CB -0.790 18.154 19.000 -0.094 0.000 0.810 167 A HN 0.239 nan 8.150 nan 0.000 0.446 168 V N 0.164 120.041 119.914 -0.062 0.000 2.307 168 V HA -0.130 3.993 4.120 0.004 0.000 0.245 168 V C 1.726 177.796 176.094 -0.040 0.000 1.045 168 V CA 1.580 63.843 62.300 -0.062 0.000 1.024 168 V CB -0.719 31.055 31.823 -0.082 0.000 0.651 168 V HN 0.487 nan 8.190 nan 0.000 0.449 172 N N 0.571 119.330 118.700 0.098 0.000 2.142 172 N HA -0.209 4.533 4.740 0.004 0.000 0.186 172 N C 1.702 177.241 175.510 0.048 0.000 1.023 172 N CA 1.881 54.969 53.050 0.064 0.000 0.852 172 N CB 0.207 38.708 38.487 0.023 0.000 0.998 172 N HN 0.183 nan 8.380 nan 0.000 0.424 173 K N 0.416 120.845 120.400 0.049 0.000 2.097 173 K HA 0.001 4.324 4.320 0.004 0.000 0.205 173 K C 2.010 178.628 176.600 0.030 0.000 1.050 173 K CA 0.924 57.232 56.287 0.035 0.000 0.938 173 K CB -0.204 32.320 32.500 0.040 0.000 0.718 173 K HN 0.008 nan 8.250 nan 0.000 0.442 174 R N -1.110 119.428 120.500 0.063 0.000 2.115 174 R HA 0.038 4.380 4.340 0.004 0.000 0.230 174 R C 1.055 177.294 176.300 -0.101 0.000 1.111 174 R CA 1.705 57.822 56.100 0.028 0.000 0.976 174 R CB -0.035 30.367 30.300 0.170 0.000 0.870 174 R HN 0.444 nan 8.270 nan 0.000 0.445 175 G N -3.188 105.566 108.800 -0.076 0.000 2.273 175 G HA2 -0.197 3.765 3.960 0.004 0.000 0.162 175 G HA3 -0.197 3.765 3.960 0.004 0.000 0.162 175 G C -0.450 174.367 174.900 -0.137 0.000 1.006 175 G CA -0.220 44.800 45.100 -0.134 0.000 0.704 175 G HN 0.202 nan 8.290 nan 0.000 0.487 176 Y N 2.142 122.438 120.300 -0.006 0.000 2.480 176 Y HA 0.343 4.893 4.550 -0.001 0.000 0.338 176 Y C 0.611 176.513 175.900 0.004 0.000 1.220 176 Y CA 0.007 58.106 58.100 -0.001 0.000 1.430 176 Y CB 0.528 38.984 38.460 -0.007 0.000 1.311 176 Y HN 0.018 nan 8.280 nan 0.000 0.575 177 D N 2.646 123.153 120.400 0.179 0.000 2.344 177 D HA 0.146 4.788 4.640 0.004 0.000 0.253 177 D C -0.714 175.660 176.300 0.123 0.000 1.255 177 D CA 0.111 54.182 54.000 0.119 0.000 0.894 177 D CB 0.857 41.716 40.800 0.099 0.000 1.067 177 D HN 0.145 nan 8.370 nan 0.000 0.492 178 V N 2.890 122.854 119.914 0.084 0.000 2.432 178 V HA 0.198 4.320 4.120 0.004 0.000 0.275 178 V C 0.538 176.657 176.094 0.042 0.000 1.043 178 V CA -0.744 61.583 62.300 0.045 0.000 0.925 178 V CB 1.718 33.549 31.823 0.014 0.000 0.985 178 V HN 0.188 nan 8.190 nan 0.000 0.466 179 V N 4.525 124.458 119.914 0.031 0.000 2.313 179 V HA 0.642 4.764 4.120 0.004 0.000 0.278 179 V C 0.534 176.602 176.094 -0.045 0.000 1.017 179 V CA -0.577 61.750 62.300 0.045 0.000 0.823 179 V CB 1.266 33.200 31.823 0.184 0.000 1.010 179 V HN 0.977 nan 8.190 nan 0.000 0.443 180 A N 3.590 126.394 122.820 -0.027 0.000 2.331 180 A HA 0.688 5.010 4.320 0.004 0.000 0.283 180 A C 0.319 177.877 177.584 -0.043 0.000 1.142 180 A CA -0.177 51.830 52.037 -0.050 0.000 0.812 180 A CB 0.928 19.908 19.000 -0.034 0.000 1.074 180 A HN 0.775 nan 8.150 nan 0.000 0.497 181 S N 1.623 117.279 115.700 -0.072 0.000 2.640 181 S HA 0.686 5.158 4.470 0.004 0.000 0.320 181 S C -0.275 174.304 174.600 -0.035 0.000 1.097 181 S CA -0.033 58.132 58.200 -0.058 0.000 1.092 181 S CB 0.292 63.421 63.200 -0.118 0.000 0.988 181 S HN 1.208 nan 8.310 nan 0.000 0.470 182 T N 1.383 115.934 114.554 -0.006 0.000 2.900 182 T HA 0.592 4.945 4.350 0.004 0.000 0.295 182 T C 1.127 175.834 174.700 0.012 0.000 1.044 182 T CA -0.460 61.644 62.100 0.005 0.000 0.995 182 T CB 1.327 70.210 68.868 0.025 0.000 1.072 182 T HN 0.460 nan 8.240 nan 0.000 0.473 183 G N 1.492 110.299 108.800 0.011 0.000 2.464 183 G HA2 0.045 4.008 3.960 0.004 0.000 0.217 183 G HA3 0.045 4.008 3.960 0.004 0.000 0.217 183 G C 0.395 175.304 174.900 0.016 0.000 1.138 183 G CA -0.052 45.056 45.100 0.014 0.000 0.793 183 G HN 0.922 nan 8.290 nan 0.000 0.539 184 N N 0.136 118.846 118.700 0.018 0.000 2.421 184 N HA 0.410 5.152 4.740 0.004 0.000 0.285 184 N C -0.144 175.380 175.510 0.024 0.000 1.027 184 N CA -0.704 52.357 53.050 0.018 0.000 0.918 184 N CB 1.513 40.008 38.487 0.013 0.000 1.152 184 N HN 0.075 nan 8.380 nan 0.000 0.485 185 R N 0.287 120.800 120.500 0.022 0.000 2.571 185 R HA 0.139 4.481 4.340 0.004 0.000 0.259 185 R C 0.125 176.441 176.300 0.027 0.000 1.226 185 R CA -0.544 55.572 56.100 0.026 0.000 1.157 185 R CB 0.110 30.423 30.300 0.021 0.000 1.220 185 R HN 0.787 nan 8.270 nan 0.000 0.605 186 E N -0.922 119.296 120.200 0.031 0.000 4.205 186 E HA -0.287 4.065 4.350 0.004 0.000 0.310 186 E C 0.775 177.405 176.600 0.049 0.000 0.654 186 E CA 1.599 58.018 56.400 0.032 0.000 1.279 186 E CB -1.299 28.414 29.700 0.021 0.000 1.720 186 E HN 0.704 nan 8.360 nan 0.000 0.403 187 A N -0.063 122.792 122.820 0.060 0.000 2.206 187 A HA 0.393 4.715 4.320 0.004 0.000 0.211 187 A C 2.285 179.954 177.584 0.142 0.000 1.158 187 A CA 1.635 53.738 52.037 0.111 0.000 0.761 187 A CB -0.578 18.485 19.000 0.105 0.000 0.801 187 A HN 0.618 nan 8.150 nan 0.000 0.473 188 A N 0.732 123.602 122.820 0.084 0.000 1.948 188 A HA -0.232 4.091 4.320 0.004 0.000 0.220 188 A C 1.666 179.284 177.584 0.057 0.000 1.177 188 A CA 2.061 54.134 52.037 0.060 0.000 0.636 188 A CB -0.518 18.507 19.000 0.042 0.000 0.815 188 A HN 0.462 nan 8.150 nan 0.000 0.449 189 D N -1.974 118.469 120.400 0.072 0.000 2.144 189 D HA -0.129 4.514 4.640 0.004 0.000 0.200 189 D C 1.656 178.009 176.300 0.088 0.000 0.978 189 D CA 1.527 55.567 54.000 0.066 0.000 0.833 189 D CB -0.443 40.396 40.800 0.065 0.000 0.961 189 D HN 0.664 nan 8.370 nan 0.000 0.470 190 Y N 1.216 121.517 120.300 0.002 0.000 2.242 190 Y HA -0.065 4.488 4.550 0.005 0.000 0.291 190 Y C 1.848 177.747 175.900 -0.001 0.000 1.137 190 Y CA 1.180 59.280 58.100 -0.000 0.000 1.181 190 Y CB -0.307 38.152 38.460 -0.001 0.000 0.989 190 Y HN -0.083 nan 8.280 nan 0.000 0.527 191 L N 0.107 121.243 121.223 -0.146 0.000 2.093 191 L HA -0.168 4.175 4.340 0.004 0.000 0.208 191 L C 2.341 179.109 176.870 -0.171 0.000 1.085 191 L CA 1.491 56.195 54.840 -0.226 0.000 0.755 191 L CB -0.522 41.502 42.059 -0.059 0.000 0.904 191 L HN 0.069 nan 8.230 nan 0.000 0.435 192 K N -0.414 119.933 120.400 -0.089 0.000 2.211 192 K HA -0.125 4.198 4.320 0.004 0.000 0.203 192 K C 2.157 178.713 176.600 -0.073 0.000 1.050 192 K CA 0.722 56.974 56.287 -0.058 0.000 0.945 192 K CB 0.045 32.532 32.500 -0.020 0.000 0.732 192 K HN 0.283 nan 8.250 nan 0.000 0.451 193 Q N 0.437 120.175 119.800 -0.104 0.000 2.245 193 Q HA -0.001 4.341 4.340 0.004 0.000 0.201 193 Q C 2.091 178.008 176.000 -0.138 0.000 0.955 193 Q CA 0.821 56.567 55.803 -0.095 0.000 0.870 193 Q CB 0.086 28.787 28.738 -0.062 0.000 0.945 193 Q HN 0.362 nan 8.270 nan 0.000 0.461 194 L N -1.178 119.904 121.223 -0.235 0.000 2.109 194 L HA -0.036 4.307 4.340 0.004 0.000 0.207 194 L C 1.379 178.179 176.870 -0.118 0.000 1.086 194 L CA 1.278 55.986 54.840 -0.219 0.000 0.760 194 L CB -0.065 41.797 42.059 -0.329 0.000 0.910 194 L HN 0.397 nan 8.230 nan 0.000 0.437 195 G N -1.420 107.321 108.800 -0.097 0.000 2.789 195 G HA2 0.018 3.981 3.960 0.004 0.000 0.218 195 G HA3 0.018 3.981 3.960 0.004 0.000 0.218 195 G C 0.068 174.948 174.900 -0.034 0.000 0.980 195 G CA -0.235 44.835 45.100 -0.049 0.000 0.848 195 G HN 0.333 nan 8.290 nan 0.000 0.591 196 A N 0.989 123.779 122.820 -0.050 0.000 2.366 196 A HA 0.690 5.013 4.320 0.004 0.000 0.272 196 A C 1.553 179.133 177.584 -0.007 0.000 1.135 196 A CA 0.913 52.933 52.037 -0.027 0.000 0.804 196 A CB 0.644 19.620 19.000 -0.040 0.000 1.064 196 A HN 1.396 nan 8.150 nan 0.000 0.499 197 S N 1.309 117.017 115.700 0.013 0.000 2.478 197 S HA 0.109 4.581 4.470 0.004 0.000 0.222 197 S C 0.469 175.087 174.600 0.029 0.000 1.008 197 S CA 0.718 58.931 58.200 0.021 0.000 0.928 197 S CB 0.010 63.229 63.200 0.032 0.000 0.781 197 S HN 0.805 nan 8.310 nan 0.000 0.518 198 E N 0.279 120.501 120.200 0.037 0.000 2.308 198 E HA 0.542 4.895 4.350 0.004 0.000 0.275 198 E C -1.954 174.673 176.600 0.045 0.000 0.890 198 E CA -0.712 55.717 56.400 0.049 0.000 0.754 198 E CB 2.402 32.149 29.700 0.078 0.000 1.207 198 E HN 0.090 nan 8.360 nan 0.000 0.426 199 V N 5.350 125.289 119.914 0.041 0.000 2.435 199 V HA 0.556 4.679 4.120 0.004 0.000 0.290 199 V C -0.052 176.073 176.094 0.051 0.000 1.030 199 V CA -0.519 61.803 62.300 0.037 0.000 0.881 199 V CB 1.367 33.208 31.823 0.030 0.000 0.983 199 V HN 0.633 nan 8.190 nan 0.000 0.445 200 I N 3.098 123.698 120.570 0.051 0.000 2.686 200 I HA 0.443 4.615 4.170 0.004 0.000 0.295 200 I C 0.285 176.430 176.117 0.047 0.000 1.114 200 I CA -0.272 61.069 61.300 0.067 0.000 1.038 200 I CB 2.821 40.894 38.000 0.121 0.000 1.238 200 I HN 0.773 nan 8.210 nan 0.000 0.420 201 S N 4.881 120.611 115.700 0.049 0.000 2.632 201 S HA 0.389 4.862 4.470 0.004 0.000 0.267 201 S C 0.998 175.623 174.600 0.043 0.000 1.276 201 S CA -0.583 57.640 58.200 0.038 0.000 0.998 201 S CB 1.381 64.600 63.200 0.032 0.000 0.953 201 S HN 0.650 nan 8.310 nan 0.000 0.547 202 R N 0.682 121.203 120.500 0.034 0.000 2.159 202 R HA -0.098 4.245 4.340 0.004 0.000 0.237 202 R C 1.824 178.160 176.300 0.060 0.000 1.131 202 R CA 1.548 57.676 56.100 0.047 0.000 0.982 202 R CB -0.289 30.038 30.300 0.045 0.000 0.868 202 R HN 0.703 nan 8.270 nan 0.000 0.453 203 E N 0.630 120.851 120.200 0.035 0.000 2.106 203 E HA -0.159 4.194 4.350 0.004 0.000 0.192 203 E C 1.305 177.929 176.600 0.040 0.000 0.984 203 E CA 0.947 57.354 56.400 0.011 0.000 0.806 203 E CB -0.185 29.513 29.700 -0.003 0.000 0.750 203 E HN 0.377 nan 8.360 nan 0.000 0.458 204 D N 0.609 121.054 120.400 0.075 0.000 2.269 204 D HA -0.059 4.584 4.640 0.004 0.000 0.208 204 D C 2.026 178.447 176.300 0.202 0.000 0.963 204 D CA 0.494 54.564 54.000 0.116 0.000 0.864 204 D CB 0.275 41.152 40.800 0.127 0.000 0.936 204 D HN 0.044 nan 8.370 nan 0.000 0.505 205 V N -0.696 119.338 119.914 0.200 0.000 2.374 205 V HA -0.069 4.053 4.120 0.004 0.000 0.241 205 V C 0.255 176.513 176.094 0.273 0.000 1.034 205 V CA 0.620 63.072 62.300 0.252 0.000 1.037 205 V CB -0.017 31.864 31.823 0.096 0.000 0.682 205 V HN 0.124 nan 8.190 nan 0.000 0.463 206 Y N 0.553 120.891 120.300 0.063 0.000 2.287 206 Y HA 0.527 5.080 4.550 0.005 0.000 0.325 206 Y C -1.314 174.606 175.900 0.033 0.000 1.139 206 Y CA -1.467 56.660 58.100 0.046 0.000 1.167 206 Y CB 1.426 39.904 38.460 0.031 0.000 1.158 206 Y HN 0.139 nan 8.280 nan 0.000 0.434 207 D N 4.947 125.101 120.400 -0.409 0.000 2.795 207 D HA 0.496 5.138 4.640 0.004 0.000 0.335 207 D C 0.512 176.499 176.300 -0.521 0.000 1.262 207 D CA 1.233 54.983 54.000 -0.416 0.000 0.885 207 D CB 0.116 40.815 40.800 -0.169 0.000 1.047 207 D HN 1.079 nan 8.370 nan 0.000 0.500 208 G N 1.129 109.307 108.800 -1.037 0.000 2.796 208 G HA2 0.064 4.027 3.960 0.004 0.000 0.226 208 G HA3 0.064 4.027 3.960 0.004 0.000 0.226 208 G C 0.031 174.792 174.900 -0.231 0.000 1.381 208 G CA 0.201 44.962 45.100 -0.565 0.000 0.867 208 G HN 1.396 nan 8.290 nan 0.000 0.552 209 T N -3.724 110.829 114.554 -0.002 0.000 1.190 209 T HA -0.029 4.324 4.350 0.004 0.000 0.698 209 T C -0.092 174.707 174.700 0.166 0.000 0.975 209 T CA 1.125 63.267 62.100 0.070 0.000 3.698 209 T CB -1.706 67.173 68.868 0.019 0.000 2.099 209 T HN 1.755 nan 8.240 nan 0.000 0.381 210 L N 2.601 123.928 121.223 0.172 0.000 2.264 210 L HA 0.617 4.960 4.340 0.004 0.000 0.289 210 L C 0.627 177.555 176.870 0.096 0.000 1.044 210 L CA -0.891 54.044 54.840 0.159 0.000 0.807 210 L CB 1.343 43.481 42.059 0.132 0.000 1.192 210 L HN 0.522 nan 8.230 nan 0.000 0.425 211 K N 1.433 121.884 120.400 0.085 0.000 2.156 211 K HA 0.540 4.862 4.320 0.004 0.000 0.254 211 K C 0.600 177.231 176.600 0.051 0.000 0.950 211 K CA -0.236 56.081 56.287 0.050 0.000 0.849 211 K CB 1.866 34.385 32.500 0.033 0.000 1.100 211 K HN 0.533 nan 8.250 nan 0.000 0.434 212 A N 2.564 125.396 122.820 0.021 0.000 1.873 212 A HA 0.075 4.397 4.320 0.004 0.000 0.215 212 A C 0.188 177.792 177.584 0.033 0.000 1.186 212 A CA 1.164 53.224 52.037 0.040 0.000 0.616 212 A CB -0.222 18.713 19.000 -0.108 0.000 0.823 212 A HN 0.499 nan 8.150 nan 0.000 0.442 213 L N 0.201 121.405 121.223 -0.030 0.000 2.441 213 L HA 0.388 4.730 4.340 0.004 0.000 0.270 213 L C -0.748 176.115 176.870 -0.012 0.000 0.973 213 L CA -0.463 54.370 54.840 -0.011 0.000 0.842 213 L CB 2.267 44.304 42.059 -0.037 0.000 1.239 213 L HN 0.087 nan 8.230 nan 0.000 0.406 214 S N 1.012 116.715 115.700 0.005 0.000 2.767 214 S HA 0.533 5.005 4.470 0.004 0.000 0.300 214 S C -0.514 174.072 174.600 -0.023 0.000 1.123 214 S CA -0.918 57.281 58.200 -0.003 0.000 0.992 214 S CB 1.397 64.608 63.200 0.019 0.000 1.138 214 S HN 0.383 nan 8.310 nan 0.000 0.550 215 K N 1.944 122.317 120.400 -0.044 0.000 2.412 215 K HA 0.110 4.433 4.320 0.004 0.000 0.281 215 K C -0.119 176.418 176.600 -0.104 0.000 1.027 215 K CA 0.227 56.471 56.287 -0.071 0.000 0.989 215 K CB -0.025 32.422 32.500 -0.087 0.000 0.935 215 K HN 0.378 nan 8.250 nan 0.000 0.475 216 Q N 2.505 122.252 119.800 -0.088 0.000 2.271 216 Q HA -0.057 4.286 4.340 0.004 0.000 0.273 216 Q C 0.300 176.179 176.000 -0.202 0.000 1.051 216 Q CA 0.505 56.249 55.803 -0.099 0.000 0.901 216 Q CB 0.602 29.314 28.738 -0.043 0.000 1.174 216 Q HN 0.581 nan 8.270 nan 0.000 0.385 217 Q N 1.979 121.579 119.800 -0.333 0.000 2.534 217 Q HA 0.124 4.467 4.340 0.004 0.000 0.252 217 Q C -0.412 175.221 176.000 -0.612 0.000 0.850 217 Q CA 0.263 55.663 55.803 -0.672 0.000 0.974 217 Q CB 1.046 28.977 28.738 -1.346 0.000 1.205 217 Q HN 0.566 nan 8.270 nan 0.000 0.593 218 W N 1.292 122.588 121.300 -0.008 0.000 2.689 218 W HA 0.349 5.010 4.660 0.001 0.000 0.340 218 W C 0.849 177.359 176.519 -0.014 0.000 1.060 218 W CA -0.601 56.738 57.345 -0.011 0.000 1.218 218 W CB 1.213 30.660 29.460 -0.023 0.000 1.410 218 W HN 0.214 nan 8.180 nan 0.000 0.528 219 Q N 1.214 121.143 119.800 0.215 0.000 2.049 219 Q HA 0.084 4.427 4.340 0.004 0.000 0.198 219 Q C 0.604 176.654 176.000 0.084 0.000 0.971 219 Q CA 1.598 57.476 55.803 0.124 0.000 0.833 219 Q CB 0.177 28.986 28.738 0.118 0.000 0.896 219 Q HN 0.658 nan 8.270 nan 0.000 0.434 220 G N -1.017 107.825 108.800 0.070 0.000 2.788 220 G HA2 0.662 4.625 3.960 0.004 0.000 0.293 220 G HA3 0.662 4.625 3.960 0.004 0.000 0.293 220 G C -1.932 172.923 174.900 -0.075 0.000 1.392 220 G CA -0.186 44.902 45.100 -0.020 0.000 0.810 220 G HN 0.288 nan 8.290 nan 0.000 0.508 221 A N -0.805 121.934 122.820 -0.134 0.000 2.488 221 A HA 0.639 4.961 4.320 0.004 0.000 0.295 221 A C -1.247 176.228 177.584 -0.181 0.000 1.045 221 A CA -0.424 51.495 52.037 -0.197 0.000 0.703 221 A CB 1.766 20.636 19.000 -0.216 0.000 1.271 221 A HN 1.342 nan 8.150 nan 0.000 0.400 222 V N 2.549 122.345 119.914 -0.197 0.000 2.333 222 V HA 0.411 4.533 4.120 0.004 0.000 0.274 222 V C -0.668 175.331 176.094 -0.159 0.000 1.028 222 V CA -0.224 61.975 62.300 -0.168 0.000 0.851 222 V CB 1.102 32.825 31.823 -0.168 0.000 1.000 222 V HN 0.816 nan 8.190 nan 0.000 0.456 223 D N 7.377 127.695 120.400 -0.136 0.000 2.454 223 D HA 0.413 5.055 4.640 0.004 0.000 0.247 223 D C -2.139 174.096 176.300 -0.108 0.000 1.129 223 D CA -1.905 52.018 54.000 -0.128 0.000 0.877 223 D CB 2.556 43.282 40.800 -0.124 0.000 1.082 223 D HN 0.256 nan 8.370 nan 0.000 0.537 224 P HA 0.130 nan 4.420 nan 0.000 0.254 224 P C -0.471 176.758 177.300 -0.118 0.000 1.494 224 P CA -0.057 62.978 63.100 -0.108 0.000 0.961 224 P CB 0.459 32.095 31.700 -0.108 0.000 1.493 225 V N -0.059 119.790 119.914 -0.108 0.000 2.482 225 V HA 0.548 4.670 4.120 0.004 0.000 0.295 225 V C 0.979 177.020 176.094 -0.089 0.000 1.026 225 V CA -0.567 61.672 62.300 -0.102 0.000 0.856 225 V CB 1.545 33.311 31.823 -0.095 0.000 1.001 225 V HN 0.128 nan 8.190 nan 0.000 0.424 226 G N 2.720 111.473 108.800 -0.078 0.000 2.624 226 G HA2 0.675 4.637 3.960 0.004 0.000 0.217 226 G HA3 0.675 4.637 3.960 0.004 0.000 0.217 226 G C 0.610 175.462 174.900 -0.079 0.000 1.506 226 G CA 0.380 45.438 45.100 -0.069 0.000 1.072 226 G HN 1.647 nan 8.290 nan 0.000 0.568 227 G N -0.903 107.853 108.800 -0.073 0.000 2.593 227 G HA2 -0.246 3.716 3.960 0.004 0.000 0.237 227 G HA3 -0.246 3.716 3.960 0.004 0.000 0.237 227 G C 0.867 175.674 174.900 -0.154 0.000 1.312 227 G CA 0.564 45.611 45.100 -0.088 0.000 0.896 227 G HN 0.686 nan 8.290 nan 0.000 0.574 228 K N 0.055 120.316 120.400 -0.231 0.000 2.288 228 K HA -0.009 4.313 4.320 0.004 0.000 0.201 228 K C 2.541 178.680 176.600 -0.769 0.000 1.048 228 K CA 1.337 57.355 56.287 -0.448 0.000 0.956 228 K CB -0.018 32.202 32.500 -0.467 0.000 0.746 228 K HN 0.520 nan 8.250 nan 0.000 0.461 229 Q N 1.035 120.493 119.800 -0.570 0.000 2.167 229 Q HA -0.078 4.264 4.340 0.004 0.000 0.202 229 Q C 2.021 177.897 176.000 -0.208 0.000 0.970 229 Q CA 0.792 56.370 55.803 -0.376 0.000 0.855 229 Q CB 0.120 28.788 28.738 -0.116 0.000 0.911 229 Q HN 0.341 nan 8.270 nan 0.000 0.438 230 L N -0.114 121.005 121.223 -0.172 0.000 2.056 230 L HA -0.134 4.208 4.340 0.004 0.000 0.207 230 L C 2.278 179.104 176.870 -0.074 0.000 1.078 230 L CA 1.157 55.934 54.840 -0.104 0.000 0.749 230 L CB -0.367 41.645 42.059 -0.078 0.000 0.901 230 L HN 0.312 nan 8.230 nan 0.000 0.433 231 A N -1.553 121.206 122.820 -0.101 0.000 1.969 231 A HA -0.214 4.109 4.320 0.004 0.000 0.218 231 A C 2.447 180.019 177.584 -0.020 0.000 1.169 231 A CA 1.845 53.856 52.037 -0.044 0.000 0.635 231 A CB -0.571 18.393 19.000 -0.060 0.000 0.810 231 A HN 0.444 nan 8.150 nan 0.000 0.445 232 S N -0.881 114.781 115.700 -0.064 0.000 2.406 232 S HA 0.015 4.487 4.470 0.004 0.000 0.228 232 S C 1.865 176.527 174.600 0.103 0.000 1.020 232 S CA 0.938 59.172 58.200 0.056 0.000 0.965 232 S CB -0.413 62.874 63.200 0.146 0.000 0.798 232 S HN 0.502 nan 8.310 nan 0.000 0.488 233 L N 0.811 122.066 121.223 0.053 0.000 2.027 233 L HA -0.020 4.323 4.340 0.004 0.000 0.206 233 L C 2.338 179.254 176.870 0.077 0.000 1.074 233 L CA 1.019 55.906 54.840 0.077 0.000 0.745 233 L CB -0.420 41.612 42.059 -0.046 0.000 0.898 233 L HN 0.330 nan 8.230 nan 0.000 0.433 234 L N -0.443 120.787 121.223 0.012 0.000 2.081 234 L HA -0.250 4.093 4.340 0.004 0.000 0.212 234 L C 2.723 179.573 176.870 -0.032 0.000 1.080 234 L CA 1.705 56.515 54.840 -0.050 0.000 0.754 234 L CB -0.551 41.473 42.059 -0.059 0.000 0.893 234 L HN 0.408 nan 8.230 nan 0.000 0.433 235 S N -1.172 114.547 115.700 0.031 0.000 2.515 235 S HA -0.112 4.361 4.470 0.004 0.000 0.231 235 S C 1.597 176.225 174.600 0.046 0.000 0.987 235 S CA 0.595 58.820 58.200 0.042 0.000 0.936 235 S CB -0.153 63.084 63.200 0.062 0.000 0.766 235 S HN 0.430 nan 8.310 nan 0.000 0.528 236 K N 0.302 120.757 120.400 0.092 0.000 2.358 236 K HA 0.332 4.654 4.320 0.004 0.000 0.200 236 K C -0.405 176.267 176.600 0.120 0.000 1.030 236 K CA -0.252 56.094 56.287 0.099 0.000 1.097 236 K CB 0.365 32.985 32.500 0.201 0.000 0.862 236 K HN 0.331 nan 8.250 nan 0.000 0.534 237 I N 2.470 123.098 120.570 0.097 0.000 2.474 237 I HA 0.068 4.240 4.170 0.004 0.000 0.287 237 I C 0.872 177.006 176.117 0.027 0.000 1.048 237 I CA -0.035 61.312 61.300 0.078 0.000 1.383 237 I CB 0.621 38.620 38.000 -0.002 0.000 1.412 237 I HN 0.147 nan 8.210 nan 0.000 0.531 238 Q N 3.247 123.074 119.800 0.046 0.000 2.584 238 Q HA 0.055 4.398 4.340 0.004 0.000 0.218 238 Q C -0.665 175.370 176.000 0.059 0.000 1.079 238 Q CA -0.244 55.592 55.803 0.055 0.000 1.008 238 Q CB 0.397 29.174 28.738 0.065 0.000 1.267 238 Q HN 0.466 nan 8.270 nan 0.000 0.586 239 Y N -0.149 120.143 120.300 -0.014 0.000 2.620 239 Y HA 0.135 4.684 4.550 -0.003 0.000 0.330 239 Y C 1.158 177.051 175.900 -0.011 0.000 1.186 239 Y CA 1.627 59.719 58.100 -0.014 0.000 1.467 239 Y CB 0.268 38.723 38.460 -0.008 0.000 1.262 239 Y HN 0.835 nan 8.280 nan 0.000 0.550 240 G N 3.568 112.110 108.800 -0.429 0.000 2.179 240 G HA2 -0.252 3.711 3.960 0.004 0.000 0.257 240 G HA3 -0.252 3.711 3.960 0.004 0.000 0.257 240 G C 0.484 175.320 174.900 -0.107 0.000 1.010 240 G CA 0.189 45.148 45.100 -0.235 0.000 0.736 240 G HN 1.200 nan 8.290 nan 0.000 0.513 241 G N -1.182 107.551 108.800 -0.113 0.000 2.563 241 G HA2 0.661 4.623 3.960 0.004 0.000 0.283 241 G HA3 0.661 4.623 3.960 0.004 0.000 0.283 241 G C 0.005 174.849 174.900 -0.094 0.000 1.309 241 G CA 0.617 45.675 45.100 -0.069 0.000 1.022 241 G HN 1.318 nan 8.290 nan 0.000 0.501 242 S N -2.051 113.602 115.700 -0.078 0.000 2.543 242 S HA 0.495 4.967 4.470 0.004 0.000 0.273 242 S C -1.180 173.368 174.600 -0.086 0.000 1.152 242 S CA -0.571 57.579 58.200 -0.083 0.000 0.910 242 S CB 1.625 64.785 63.200 -0.068 0.000 1.105 242 S HN 0.628 nan 8.310 nan 0.000 0.465 243 V N 3.192 123.058 119.914 -0.081 0.000 2.448 243 V HA 0.813 4.936 4.120 0.004 0.000 0.295 243 V C 0.235 176.287 176.094 -0.069 0.000 1.025 243 V CA -0.708 61.543 62.300 -0.082 0.000 0.859 243 V CB 1.350 33.128 31.823 -0.075 0.000 0.988 243 V HN 1.036 nan 8.190 nan 0.000 0.431 244 A N 5.113 127.879 122.820 -0.090 0.000 2.341 244 A HA 0.727 5.049 4.320 0.004 0.000 0.326 244 A C -0.399 177.136 177.584 -0.081 0.000 1.402 244 A CA -0.405 51.581 52.037 -0.085 0.000 0.957 244 A CB 0.406 19.342 19.000 -0.107 0.000 1.151 244 A HN 0.689 nan 8.150 nan 0.000 0.533 245 V N 2.888 122.766 119.914 -0.060 0.000 2.509 245 V HA 0.533 4.656 4.120 0.004 0.000 0.284 245 V C 1.021 177.081 176.094 -0.056 0.000 1.047 245 V CA 0.583 62.848 62.300 -0.057 0.000 0.952 245 V CB 1.211 33.011 31.823 -0.038 0.000 0.988 245 V HN 1.149 nan 8.190 nan 0.000 0.469 246 S N 1.246 116.909 115.700 -0.061 0.000 2.615 246 S HA 0.351 4.823 4.470 0.004 0.000 0.277 246 S C 0.484 175.052 174.600 -0.053 0.000 1.068 246 S CA 0.251 58.418 58.200 -0.055 0.000 1.315 246 S CB 0.391 63.552 63.200 -0.065 0.000 1.193 246 S HN 1.037 nan 8.310 nan 0.000 0.656 247 G N 0.809 109.570 108.800 -0.066 0.000 3.175 247 G HA2 0.723 4.685 3.960 0.004 0.000 0.255 247 G HA3 0.723 4.685 3.960 0.004 0.000 0.255 247 G C -0.389 174.469 174.900 -0.070 0.000 1.352 247 G CA -0.398 44.654 45.100 -0.080 0.000 1.037 247 G HN 0.494 nan 8.290 nan 0.000 0.556 248 L N -1.341 119.829 121.223 -0.088 0.000 3.679 248 L HA 0.303 4.646 4.340 0.004 0.000 0.342 248 L C 0.941 177.767 176.870 -0.074 0.000 1.170 248 L CA 0.197 55.002 54.840 -0.057 0.000 1.221 248 L CB 0.354 42.406 42.059 -0.013 0.000 1.654 248 L HN 0.423 nan 8.230 nan 0.000 0.628 249 T N 2.391 116.855 114.554 -0.151 0.000 2.561 249 T HA 0.355 4.708 4.350 0.004 0.000 0.245 249 T C 0.913 175.567 174.700 -0.077 0.000 1.071 249 T CA 1.038 63.037 62.100 -0.168 0.000 1.368 249 T CB -1.280 67.424 68.868 -0.273 0.000 1.061 249 T HN 0.729 nan 8.240 nan 0.000 0.511 250 G N 2.164 110.947 108.800 -0.028 0.000 2.531 250 G HA2 0.319 4.282 3.960 0.004 0.000 0.283 250 G HA3 0.319 4.282 3.960 0.004 0.000 0.283 250 G C 0.287 175.180 174.900 -0.011 0.000 1.068 250 G CA -0.323 44.774 45.100 -0.004 0.000 1.273 250 G HN 1.579 nan 8.290 nan 0.000 0.532 251 G N -1.500 107.295 108.800 -0.009 0.000 2.462 251 G HA2 0.562 4.525 3.960 0.004 0.000 0.424 251 G HA3 0.562 4.525 3.960 0.004 0.000 0.424 251 G C 0.635 175.523 174.900 -0.020 0.000 1.573 251 G CA 0.811 45.901 45.100 -0.017 0.000 0.913 251 G HN 1.765 nan 8.290 nan 0.000 0.672 252 G N 0.090 108.881 108.800 -0.015 0.000 2.759 252 G HA2 0.443 4.405 3.960 0.004 0.000 0.197 252 G HA3 0.443 4.405 3.960 0.004 0.000 0.197 252 G C 0.194 175.083 174.900 -0.018 0.000 1.067 252 G CA 0.260 45.352 45.100 -0.013 0.000 0.742 252 G HN 0.622 nan 8.290 nan 0.000 0.651 253 E N 0.389 120.578 120.200 -0.019 0.000 2.197 253 E HA 0.556 4.908 4.350 0.004 0.000 0.281 253 E C -0.831 175.750 176.600 -0.033 0.000 0.995 253 E CA -0.291 56.096 56.400 -0.021 0.000 0.808 253 E CB 2.568 32.261 29.700 -0.013 0.000 1.093 253 E HN -0.042 nan 8.360 nan 0.000 0.394 254 V N 5.192 125.087 119.914 -0.031 0.000 2.326 254 V HA 0.305 4.427 4.120 0.004 0.000 0.281 254 V C -2.170 173.911 176.094 -0.020 0.000 1.015 254 V CA -1.798 60.480 62.300 -0.036 0.000 0.823 254 V CB 1.217 33.023 31.823 -0.029 0.000 1.009 254 V HN 0.611 nan 8.190 nan 0.000 0.436 255 P HA 0.358 nan 4.420 nan 0.000 0.256 255 P C 0.113 177.429 177.300 0.028 0.000 1.688 255 P CA 0.146 63.248 63.100 0.003 0.000 1.162 255 P CB 0.356 32.060 31.700 0.006 0.000 1.870 256 A N 2.255 125.095 122.820 0.034 0.000 2.346 256 A HA 0.441 4.763 4.320 0.004 0.000 0.252 256 A C 1.180 178.817 177.584 0.088 0.000 1.089 256 A CA 0.204 52.291 52.037 0.083 0.000 0.797 256 A CB 0.167 19.199 19.000 0.053 0.000 1.047 256 A HN 0.463 nan 8.150 nan 0.000 0.494 257 T N -2.492 112.157 114.554 0.157 0.000 3.087 257 T HA 0.276 4.629 4.350 0.004 0.000 0.283 257 T C 0.815 175.572 174.700 0.096 0.000 0.956 257 T CA 0.806 63.009 62.100 0.171 0.000 0.894 257 T CB -0.825 68.221 68.868 0.297 0.000 1.160 257 T HN 2.212 nan 8.240 nan 0.000 0.532 258 V N -1.934 118.067 119.914 0.145 0.000 1.760 258 V HA -0.429 3.693 4.120 0.004 0.000 0.061 258 V C 1.268 177.443 176.094 0.136 0.000 0.458 258 V CA 1.947 64.334 62.300 0.146 0.000 1.448 258 V CB -3.041 28.702 31.823 -0.134 0.000 1.714 258 V HN 0.556 nan 8.190 nan 0.000 0.815 259 Y N 1.125 121.529 120.300 0.175 0.000 2.200 259 Y HA 0.096 4.648 4.550 0.004 0.000 0.290 259 Y C 0.549 176.492 175.900 0.073 0.000 1.137 259 Y CA 2.219 60.382 58.100 0.104 0.000 1.163 259 Y CB -1.658 36.843 38.460 0.069 0.000 0.988 259 Y HN 0.460 nan 8.280 nan 0.000 0.518 260 P HA -0.104 nan 4.420 nan 0.000 0.223 260 P C 0.973 178.165 177.300 -0.180 0.000 1.151 260 P CA 1.481 64.551 63.100 -0.049 0.000 0.787 260 P CB -0.185 31.407 31.700 -0.181 0.000 0.788 261 F N -1.449 118.496 119.950 -0.007 0.000 2.270 261 F HA 0.056 4.584 4.527 0.002 0.000 0.295 261 F C 2.145 177.914 175.800 -0.051 0.000 1.087 261 F CA 0.949 58.922 58.000 -0.045 0.000 1.365 261 F CB -0.611 38.358 39.000 -0.051 0.000 1.056 261 F HN -0.197 nan 8.300 nan 0.000 0.506 262 I N -0.918 119.740 120.570 0.147 0.000 2.556 262 I HA -0.131 4.042 4.170 0.004 0.000 0.251 262 I C 1.901 178.068 176.117 0.084 0.000 1.105 262 I CA 0.881 62.228 61.300 0.080 0.000 1.436 262 I CB -0.199 37.820 38.000 0.030 0.000 1.139 262 I HN 0.020 nan 8.210 nan 0.000 0.438 263 L N -0.170 121.125 121.223 0.120 0.000 2.202 263 L HA 0.051 4.394 4.340 0.004 0.000 0.205 263 L C 2.455 179.412 176.870 0.145 0.000 1.083 263 L CA 0.880 55.807 54.840 0.145 0.000 0.790 263 L CB -0.199 41.967 42.059 0.179 0.000 0.942 263 L HN 0.053 nan 8.230 nan 0.000 0.452 264 R N -0.312 120.218 120.500 0.050 0.000 2.223 264 R HA 0.152 4.494 4.340 0.004 0.000 0.198 264 R C 1.036 177.090 176.300 -0.410 0.000 0.984 264 R CA 0.607 56.683 56.100 -0.040 0.000 1.018 264 R CB 0.271 30.546 30.300 -0.042 0.000 0.945 264 R HN 0.342 nan 8.270 nan 0.000 0.479 265 G N 1.664 110.289 108.800 -0.291 0.000 2.246 265 G HA2 -0.243 3.719 3.960 0.004 0.000 0.273 265 G HA3 -0.243 3.719 3.960 0.004 0.000 0.273 265 G C 0.171 174.878 174.900 -0.321 0.000 1.055 265 G CA 0.340 45.241 45.100 -0.331 0.000 0.851 265 G HN 0.283 nan 8.290 nan 0.000 0.500 266 V N -1.670 118.048 119.914 -0.327 0.000 2.953 266 V HA 0.903 5.026 4.120 0.004 0.000 0.304 266 V C 0.503 176.426 176.094 -0.286 0.000 1.073 266 V CA 0.060 62.157 62.300 -0.338 0.000 1.064 266 V CB 1.856 33.433 31.823 -0.410 0.000 1.047 266 V HN 1.532 nan 8.190 nan 0.000 0.478 267 S N 3.911 119.514 115.700 -0.163 0.000 2.519 267 S HA 0.674 5.146 4.470 0.004 0.000 0.309 267 S C -0.911 173.713 174.600 0.041 0.000 1.100 267 S CA -0.670 57.537 58.200 0.013 0.000 1.059 267 S CB 1.320 64.526 63.200 0.010 0.000 1.008 267 S HN 1.089 nan 8.310 nan 0.000 0.478 268 L N 4.285 125.651 121.223 0.240 0.000 2.261 268 L HA 0.528 4.871 4.340 0.004 0.000 0.289 268 L C -0.998 175.924 176.870 0.086 0.000 1.059 268 L CA -0.446 54.500 54.840 0.176 0.000 0.816 268 L CB 0.218 42.480 42.059 0.338 0.000 1.191 268 L HN 0.749 nan 8.230 nan 0.000 0.431 269 L N 4.540 125.778 121.223 0.025 0.000 2.309 269 L HA 0.661 5.003 4.340 0.004 0.000 0.282 269 L C 0.678 177.541 176.870 -0.011 0.000 1.036 269 L CA -0.618 54.222 54.840 0.000 0.000 0.806 269 L CB 1.495 43.541 42.059 -0.022 0.000 1.220 269 L HN 0.685 nan 8.230 nan 0.000 0.429 270 G N 3.009 111.802 108.800 -0.011 0.000 2.368 270 G HA2 0.641 4.604 3.960 0.004 0.000 0.320 270 G HA3 0.641 4.604 3.960 0.004 0.000 0.320 270 G C -0.931 173.956 174.900 -0.021 0.000 1.158 270 G CA -0.327 44.763 45.100 -0.017 0.000 0.912 270 G HN 0.338 nan 8.290 nan 0.000 0.456 271 I N 1.874 122.425 120.570 -0.031 0.000 2.330 271 I HA 0.259 4.431 4.170 0.004 0.000 0.289 271 I C -0.691 175.414 176.117 -0.021 0.000 1.001 271 I CA -0.476 60.801 61.300 -0.038 0.000 1.193 271 I CB 2.089 40.048 38.000 -0.069 0.000 1.345 271 I HN 0.416 nan 8.210 nan 0.000 0.461 272 D N 3.063 123.462 120.400 -0.002 0.000 2.453 272 D HA 0.275 4.918 4.640 0.004 0.000 0.238 272 D C 0.828 177.147 176.300 0.031 0.000 1.088 272 D CA -0.278 53.729 54.000 0.012 0.000 0.854 272 D CB 1.164 41.980 40.800 0.027 0.000 1.076 272 D HN 0.461 nan 8.370 nan 0.000 0.533 273 S N 1.550 117.274 115.700 0.041 0.000 2.527 273 S HA -0.034 4.438 4.470 0.004 0.000 0.222 273 S C 1.614 176.144 174.600 -0.117 0.000 0.985 273 S CA 0.112 58.394 58.200 0.137 0.000 0.921 273 S CB -0.004 63.339 63.200 0.238 0.000 0.772 273 S HN 0.322 nan 8.310 nan 0.000 0.529 274 V N -0.066 119.727 119.914 -0.202 0.000 2.255 274 V HA -0.031 4.091 4.120 0.004 0.000 0.243 274 V C 1.254 176.826 176.094 -0.871 0.000 1.038 274 V CA 1.298 63.313 62.300 -0.475 0.000 1.008 274 V CB -0.881 30.748 31.823 -0.324 0.000 0.645 274 V HN 0.580 nan 8.190 nan 0.000 0.449 275 Y N -0.601 119.473 120.300 -0.376 0.000 2.774 275 Y HA 0.406 4.958 4.550 0.003 0.000 0.305 275 Y C 0.767 176.546 175.900 -0.201 0.000 1.067 275 Y CA -0.988 56.886 58.100 -0.376 0.000 1.304 275 Y CB 0.447 38.822 38.460 -0.142 0.000 1.209 275 Y HN 0.208 nan 8.280 nan 0.000 0.543 276 C N 3.679 122.905 119.300 -0.123 0.000 2.648 276 C HA 0.246 4.709 4.460 0.004 0.000 0.415 276 C C -1.556 173.515 174.990 0.135 0.000 1.366 276 C CA -1.709 57.347 59.018 0.063 0.000 1.756 276 C CB -0.275 27.584 27.740 0.199 0.000 2.549 276 C HN 0.362 nan 8.230 nan 0.000 0.597 280 V N 1.309 121.297 119.914 0.124 0.000 2.446 280 V HA 0.134 4.256 4.120 0.004 0.000 0.244 280 V C 2.540 178.714 176.094 0.132 0.000 1.039 280 V CA 1.594 63.945 62.300 0.085 0.000 1.045 280 V CB -0.478 31.393 31.823 0.080 0.000 0.681 280 V HN 0.154 nan 8.190 nan 0.000 0.459 281 R N 0.737 121.400 120.500 0.271 0.000 2.096 281 R HA -0.212 4.131 4.340 0.004 0.000 0.240 281 R C 2.258 178.838 176.300 0.468 0.000 1.139 281 R CA 1.928 58.309 56.100 0.467 0.000 0.952 281 R CB -0.447 30.062 30.300 0.348 0.000 0.854 281 R HN 0.494 nan 8.270 nan 0.000 0.436 282 A N 0.179 123.173 122.820 0.290 0.000 1.969 282 A HA -0.017 4.306 4.320 0.004 0.000 0.218 282 A C 2.244 179.943 177.584 0.191 0.000 1.169 282 A CA 1.441 53.622 52.037 0.239 0.000 0.635 282 A CB -0.521 18.568 19.000 0.147 0.000 0.810 282 A HN 0.528 nan 8.150 nan 0.000 0.445 283 A N -0.698 122.189 122.820 0.111 0.000 1.968 283 A HA 0.122 4.445 4.320 0.004 0.000 0.217 283 A C 2.144 179.687 177.584 -0.068 0.000 1.169 283 A CA 1.508 53.559 52.037 0.022 0.000 0.638 283 A CB -0.576 18.416 19.000 -0.014 0.000 0.812 283 A HN 0.316 nan 8.150 nan 0.000 0.446 284 V N -2.392 117.458 119.914 -0.106 0.000 2.379 284 V HA -0.227 3.895 4.120 0.004 0.000 0.245 284 V C 2.164 178.172 176.094 -0.142 0.000 1.044 284 V CA 1.456 63.594 62.300 -0.269 0.000 1.036 284 V CB -0.945 30.598 31.823 -0.466 0.000 0.664 284 V HN 0.793 nan 8.190 nan 0.000 0.453 285 W N 0.219 121.538 121.300 0.033 0.000 2.392 285 W HA -0.092 4.571 4.660 0.005 0.000 0.279 285 W C 2.498 179.002 176.519 -0.025 0.000 1.225 285 W CA 0.952 58.309 57.345 0.020 0.000 1.233 285 W CB 0.025 29.527 29.460 0.071 0.000 1.122 285 W HN 0.184 nan 8.180 nan 0.000 0.561 286 E N -0.056 120.258 120.200 0.190 0.000 2.152 286 E HA -0.016 4.337 4.350 0.004 0.000 0.192 286 E C 1.096 177.728 176.600 0.052 0.000 0.983 286 E CA 0.734 57.202 56.400 0.114 0.000 0.818 286 E CB -0.227 29.527 29.700 0.089 0.000 0.758 286 E HN 0.313 nan 8.360 nan 0.000 0.467 290 S N 2.924 118.657 115.700 0.055 0.000 3.169 290 S HA 0.222 4.695 4.470 0.004 0.000 0.174 290 S C 1.428 176.052 174.600 0.039 0.000 0.696 290 S CA 0.644 58.872 58.200 0.047 0.000 0.819 290 S CB -0.668 62.557 63.200 0.041 0.000 0.867 290 S HN 0.394 nan 8.310 nan 0.000 0.680 291 D N 1.376 121.794 120.400 0.030 0.000 2.277 291 D HA 0.040 4.682 4.640 0.004 0.000 0.208 291 D C 1.770 178.088 176.300 0.030 0.000 0.962 291 D CA 0.562 54.579 54.000 0.028 0.000 0.865 291 D CB -0.259 40.557 40.800 0.027 0.000 0.939 291 D HN 0.455 nan 8.370 nan 0.000 0.510 292 L N -0.388 120.847 121.223 0.020 0.000 2.554 292 L HA 0.134 4.477 4.340 0.004 0.000 0.225 292 L C 1.292 178.188 176.870 0.045 0.000 1.104 292 L CA -0.257 54.592 54.840 0.015 0.000 0.866 292 L CB 0.099 42.135 42.059 -0.038 0.000 1.047 292 L HN -0.156 nan 8.230 nan 0.000 0.468 293 K N 3.242 123.683 120.400 0.069 0.000 2.382 293 K HA 0.125 4.447 4.320 0.004 0.000 0.286 293 K C -2.235 174.427 176.600 0.104 0.000 1.062 293 K CA -1.559 54.815 56.287 0.144 0.000 1.000 293 K CB 0.711 33.300 32.500 0.148 0.000 0.954 293 K HN -0.126 nan 8.250 nan 0.000 0.470 294 P HA 0.104 nan 4.420 nan 0.000 0.276 294 P C -0.505 176.814 177.300 0.033 0.000 1.244 294 P CA -0.302 62.830 63.100 0.054 0.000 0.801 294 P CB 0.812 32.536 31.700 0.040 0.000 1.006 295 D N 0.479 120.889 120.400 0.017 0.000 2.269 295 D HA -0.095 4.547 4.640 0.004 0.000 0.208 295 D C 1.621 177.919 176.300 -0.004 0.000 0.963 295 D CA 1.439 55.444 54.000 0.009 0.000 0.864 295 D CB 0.026 40.830 40.800 0.006 0.000 0.936 295 D HN 0.375 nan 8.370 nan 0.000 0.505 296 Q N 0.105 119.897 119.800 -0.013 0.000 1.879 296 Q HA 0.154 4.497 4.340 0.004 0.000 0.214 296 Q C 1.871 177.849 176.000 -0.037 0.000 0.973 296 Q CA 0.217 56.005 55.803 -0.024 0.000 0.856 296 Q CB -0.056 28.660 28.738 -0.036 0.000 0.907 296 Q HN 0.052 nan 8.270 nan 0.000 0.436 297 L N -2.128 119.060 121.223 -0.057 0.000 3.447 297 L HA -0.388 3.954 4.340 0.004 0.000 0.337 297 L C 1.495 178.309 176.870 -0.094 0.000 4.145 297 L CA 1.303 56.076 54.840 -0.112 0.000 1.229 297 L CB -1.167 40.805 42.059 -0.145 0.000 3.307 297 L HN 0.261 nan 8.230 nan 0.000 0.751 298 L N -0.209 120.978 121.223 -0.061 0.000 2.465 298 L HA -0.077 4.266 4.340 0.004 0.000 0.224 298 L C 2.226 179.097 176.870 0.002 0.000 1.145 298 L CA 2.113 56.931 54.840 -0.037 0.000 0.834 298 L CB -0.532 41.510 42.059 -0.028 0.000 0.944 298 L HN 0.309 nan 8.230 nan 0.000 0.451 299 T N -0.788 113.773 114.554 0.012 0.000 2.904 299 T HA -0.046 4.306 4.350 0.004 0.000 0.267 299 T C 1.882 176.677 174.700 0.158 0.000 1.059 299 T CA 0.675 62.815 62.100 0.065 0.000 1.137 299 T CB -0.017 68.860 68.868 0.016 0.000 0.879 299 T HN 0.131 nan 8.240 nan 0.000 0.467 300 I N 2.003 122.628 120.570 0.091 0.000 2.830 300 I HA 0.028 4.201 4.170 0.004 0.000 0.263 300 I C 0.178 176.362 176.117 0.111 0.000 1.230 300 I CA 0.581 61.971 61.300 0.150 0.000 1.480 300 I CB -0.307 37.721 38.000 0.046 0.000 1.095 300 I HN 0.011 nan 8.210 nan 0.000 0.455 301 V N 2.404 122.349 119.914 0.052 0.000 2.446 301 V HA -0.056 4.067 4.120 0.004 0.000 0.276 301 V C 1.158 177.267 176.094 0.024 0.000 1.030 301 V CA 0.164 62.477 62.300 0.023 0.000 1.033 301 V CB 1.051 32.873 31.823 -0.003 0.000 0.993 301 V HN 0.242 nan 8.190 nan 0.000 0.477 302 D N 4.460 124.863 120.400 0.005 0.000 2.106 302 D HA 0.042 4.685 4.640 0.004 0.000 0.203 302 D C 0.999 177.292 176.300 -0.012 0.000 0.977 302 D CA 1.278 55.262 54.000 -0.027 0.000 0.844 302 D CB 0.429 41.202 40.800 -0.045 0.000 1.002 302 D HN 0.550 nan 8.370 nan 0.000 0.461 303 R N -0.593 119.908 120.500 0.001 0.000 2.774 303 R HA 0.359 4.701 4.340 0.004 0.000 0.272 303 R C -1.280 175.036 176.300 0.025 0.000 1.000 303 R CA -0.688 55.418 56.100 0.010 0.000 0.906 303 R CB 2.002 32.306 30.300 0.006 0.000 1.227 303 R HN -0.017 nan 8.270 nan 0.000 0.468 304 E N 2.194 122.414 120.200 0.033 0.000 2.141 304 E HA 0.288 4.640 4.350 0.004 0.000 0.259 304 E C -0.730 175.897 176.600 0.045 0.000 0.883 304 E CA -0.622 55.810 56.400 0.054 0.000 0.744 304 E CB 1.314 31.057 29.700 0.072 0.000 1.150 304 E HN 0.403 nan 8.360 nan 0.000 0.420 305 V N 1.316 121.256 119.914 0.043 0.000 3.093 305 V HA 0.671 4.794 4.120 0.004 0.000 0.320 305 V C 0.369 176.477 176.094 0.023 0.000 1.093 305 V CA -0.712 61.605 62.300 0.029 0.000 1.016 305 V CB 1.413 33.251 31.823 0.025 0.000 1.096 305 V HN 0.637 nan 8.190 nan 0.000 0.452 306 S N 1.219 116.927 115.700 0.013 0.000 2.713 306 S HA 0.420 4.892 4.470 0.004 0.000 0.277 306 S C 0.877 175.482 174.600 0.009 0.000 1.168 306 S CA -0.592 57.609 58.200 0.003 0.000 0.994 306 S CB 1.088 64.290 63.200 0.002 0.000 1.054 306 S HN 0.877 nan 8.310 nan 0.000 0.555 307 L N 0.998 122.225 121.223 0.007 0.000 2.156 307 L HA -0.037 4.306 4.340 0.004 0.000 0.208 307 L C 2.400 179.287 176.870 0.030 0.000 1.095 307 L CA 1.935 56.786 54.840 0.018 0.000 0.770 307 L CB -1.114 40.958 42.059 0.022 0.000 0.914 307 L HN 0.945 nan 8.230 nan 0.000 0.439 308 E N -0.571 119.646 120.200 0.028 0.000 2.427 308 E HA -0.189 4.164 4.350 0.004 0.000 0.196 308 E C 1.052 177.669 176.600 0.029 0.000 1.028 308 E CA 0.524 56.944 56.400 0.033 0.000 0.864 308 E CB -0.157 29.560 29.700 0.029 0.000 0.813 308 E HN 0.587 nan 8.360 nan 0.000 0.514 309 E N 0.706 120.920 120.200 0.023 0.000 2.474 309 E HA 0.061 4.413 4.350 0.004 0.000 0.195 309 E C 1.043 177.655 176.600 0.020 0.000 1.039 309 E CA 0.188 56.601 56.400 0.020 0.000 0.881 309 E CB 0.322 30.032 29.700 0.017 0.000 0.970 309 E HN 0.192 nan 8.360 nan 0.000 0.486 310 T N 1.183 115.751 114.554 0.023 0.000 2.812 310 T HA -0.070 4.282 4.350 0.004 0.000 0.264 310 T C -1.001 173.707 174.700 0.014 0.000 1.042 310 T CA 0.704 62.816 62.100 0.020 0.000 1.140 310 T CB -0.986 67.896 68.868 0.023 0.000 0.870 310 T HN 0.125 nan 8.240 nan 0.000 0.445 311 P HA -0.056 nan 4.420 nan 0.000 0.216 311 P C 1.690 178.992 177.300 0.004 0.000 1.150 311 P CA 1.134 64.239 63.100 0.008 0.000 0.843 311 P CB -0.441 31.274 31.700 0.026 0.000 0.787 312 G N -0.375 108.431 108.800 0.010 0.000 2.430 312 G HA2 -0.105 3.857 3.960 0.004 0.000 0.216 312 G HA3 -0.105 3.857 3.960 0.004 0.000 0.216 312 G C 1.580 176.482 174.900 0.002 0.000 1.146 312 G CA 0.692 45.796 45.100 0.007 0.000 0.793 312 G HN 0.319 nan 8.290 nan 0.000 0.537 313 A N 0.427 123.250 122.820 0.005 0.000 2.014 313 A HA 0.254 4.576 4.320 0.004 0.000 0.218 313 A C 2.283 179.866 177.584 -0.002 0.000 1.163 313 A CA 0.619 52.659 52.037 0.005 0.000 0.652 313 A CB -0.237 18.770 19.000 0.011 0.000 0.808 313 A HN 0.337 nan 8.150 nan 0.000 0.449 314 L N -1.022 120.196 121.223 -0.009 0.000 2.291 314 L HA -0.094 4.249 4.340 0.004 0.000 0.214 314 L C 2.249 179.096 176.870 -0.038 0.000 1.120 314 L CA 1.157 55.982 54.840 -0.025 0.000 0.799 314 L CB -0.191 41.852 42.059 -0.026 0.000 0.925 314 L HN 0.308 nan 8.230 nan 0.000 0.446 315 K N -0.720 119.664 120.400 -0.026 0.000 2.356 315 K HA -0.029 4.293 4.320 0.004 0.000 0.195 315 K C 1.247 177.837 176.600 -0.017 0.000 1.037 315 K CA 0.298 56.569 56.287 -0.027 0.000 1.014 315 K CB 0.175 32.664 32.500 -0.018 0.000 0.815 315 K HN 0.145 nan 8.250 nan 0.000 0.507 316 D N 1.290 121.684 120.400 -0.009 0.000 2.117 316 D HA -0.067 4.576 4.640 0.004 0.000 0.198 316 D C 0.913 177.218 176.300 0.007 0.000 0.982 316 D CA 0.700 54.699 54.000 -0.001 0.000 0.828 316 D CB 0.062 40.863 40.800 0.001 0.000 0.967 316 D HN 0.116 nan 8.370 nan 0.000 0.464 317 I N -0.018 120.554 120.570 0.004 0.000 2.945 317 I HA -0.048 4.124 4.170 0.004 0.000 0.292 317 I C 0.973 177.075 176.117 -0.025 0.000 1.093 317 I CA -0.127 61.186 61.300 0.021 0.000 1.336 317 I CB 0.744 38.759 38.000 0.024 0.000 1.435 317 I HN 0.081 nan 8.210 nan 0.000 0.593 318 L N 2.310 123.539 121.223 0.010 0.000 3.704 318 L HA -0.329 4.013 4.340 0.004 0.000 0.396 318 L C 0.982 177.902 176.870 0.083 0.000 0.713 318 L CA 1.163 55.989 54.840 -0.024 0.000 2.823 318 L CB -1.173 40.777 42.059 -0.182 0.000 0.891 318 L HN 0.686 nan 8.230 nan 0.000 0.687 319 Q N -0.225 119.609 119.800 0.057 0.000 2.172 319 Q HA 0.217 4.560 4.340 0.004 0.000 0.217 319 Q C 0.271 176.300 176.000 0.049 0.000 0.832 319 Q CA 0.198 56.029 55.803 0.047 0.000 1.010 319 Q CB 0.702 29.452 28.738 0.020 0.000 1.133 319 Q HN 0.439 nan 8.270 nan 0.000 0.489 320 N N 1.064 119.807 118.700 0.071 0.000 2.714 320 N HA -0.220 4.522 4.740 0.004 0.000 0.253 320 N C -0.009 175.514 175.510 0.021 0.000 1.024 320 N CA 0.565 53.645 53.050 0.051 0.000 0.726 320 N CB -0.300 38.212 38.487 0.041 0.000 0.908 320 N HN 0.326 nan 8.380 nan 0.000 0.542 321 R N -0.320 120.190 120.500 0.017 0.000 2.167 321 R HA 0.304 4.647 4.340 0.004 0.000 0.201 321 R C 0.404 176.692 176.300 -0.020 0.000 1.024 321 R CA 0.292 56.390 56.100 -0.003 0.000 1.053 321 R CB 0.417 30.716 30.300 -0.001 0.000 0.987 321 R HN 0.306 nan 8.270 nan 0.000 0.493 322 I N 2.501 123.066 120.570 -0.009 0.000 2.436 322 I HA -0.014 4.159 4.170 0.004 0.000 0.289 322 I C 0.422 176.507 176.117 -0.053 0.000 1.083 322 I CA 0.255 61.540 61.300 -0.024 0.000 1.372 322 I CB 0.855 38.858 38.000 0.005 0.000 1.408 322 I HN 0.075 nan 8.210 nan 0.000 0.516 323 Q N 6.524 126.247 119.800 -0.127 0.000 2.835 323 Q HA 0.377 4.720 4.340 0.004 0.000 0.235 323 Q C 0.391 176.257 176.000 -0.222 0.000 1.313 323 Q CA 0.212 55.862 55.803 -0.255 0.000 1.053 323 Q CB 0.167 28.624 28.738 -0.468 0.000 1.443 323 Q HN 1.013 nan 8.270 nan 0.000 0.576 324 G N 2.175 110.958 108.800 -0.029 0.000 2.390 324 G HA2 -0.144 3.818 3.960 0.004 0.000 0.202 324 G HA3 -0.144 3.818 3.960 0.004 0.000 0.202 324 G C -0.959 173.971 174.900 0.051 0.000 1.210 324 G CA -0.877 44.269 45.100 0.077 0.000 1.271 324 G HN 0.447 nan 8.290 nan 0.000 0.543 325 R N -0.450 120.077 120.500 0.046 0.000 2.807 325 R HA 0.653 4.996 4.340 0.004 0.000 0.276 325 R C -0.688 175.628 176.300 0.027 0.000 0.979 325 R CA -0.395 55.728 56.100 0.039 0.000 0.928 325 R CB 2.552 32.876 30.300 0.041 0.000 1.191 325 R HN 1.094 nan 8.270 nan 0.000 0.471 326 V N 0.034 119.968 119.914 0.032 0.000 2.495 326 V HA 0.604 4.727 4.120 0.004 0.000 0.298 326 V C 0.006 176.128 176.094 0.046 0.000 1.031 326 V CA -0.923 61.397 62.300 0.032 0.000 0.871 326 V CB 1.399 33.238 31.823 0.027 0.000 0.988 326 V HN 0.582 nan 8.190 nan 0.000 0.432 327 I N 3.848 124.452 120.570 0.056 0.000 2.488 327 I HA 0.558 4.731 4.170 0.004 0.000 0.299 327 I C -0.399 175.784 176.117 0.111 0.000 0.984 327 I CA -0.965 60.391 61.300 0.093 0.000 1.250 327 I CB 1.931 39.992 38.000 0.101 0.000 1.389 327 I HN 0.407 nan 8.210 nan 0.000 0.488 328 V N 5.354 125.344 119.914 0.126 0.000 2.313 328 V HA 0.233 4.355 4.120 0.004 0.000 0.278 328 V C 0.163 176.289 176.094 0.052 0.000 1.017 328 V CA -0.825 61.521 62.300 0.077 0.000 0.823 328 V CB 1.037 32.886 31.823 0.043 0.000 1.010 328 V HN 0.653 nan 8.190 nan 0.000 0.443 329 K N 4.988 125.382 120.400 -0.010 0.000 2.322 329 K HA 0.574 4.896 4.320 0.004 0.000 0.283 329 K C -0.964 175.502 176.600 -0.223 0.000 1.042 329 K CA -0.205 55.934 56.287 -0.247 0.000 0.958 329 K CB 0.637 33.024 32.500 -0.189 0.000 0.984 329 K HN 0.574 nan 8.250 nan 0.000 0.473 330 L N 0.000 121.030 121.223 -0.321 0.000 2.949 330 L HA 0.000 4.342 4.340 0.004 0.000 0.249 330 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 330 L CB 0.000 41.948 42.059 -0.184 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502