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 1y9e_1_B 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 0.000 174.550 174.600 -0.084 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 3 T N 2.138 116.657 114.554 -0.057 0.000 1.831 3 T HA -0.141 4.211 4.350 0.004 0.000 0.507 3 T C -0.068 174.627 174.700 -0.008 0.000 0.920 3 T CA 1.477 63.553 62.100 -0.040 0.000 2.469 3 T CB -1.422 67.434 68.868 -0.019 0.000 1.523 3 T HN 1.037 nan 8.240 nan 0.000 0.394 4 L N 1.035 122.278 121.223 0.033 0.000 2.303 4 L HA 0.996 5.338 4.340 0.004 0.000 0.266 4 L C 0.083 177.067 176.870 0.189 0.000 1.011 4 L CA -1.375 53.493 54.840 0.047 0.000 0.818 4 L CB 1.553 43.578 42.059 -0.056 0.000 1.326 4 L HN 0.941 nan 8.230 nan 0.000 0.435 5 F N -1.971 117.976 119.950 -0.004 0.000 2.817 5 F HA 0.559 5.088 4.527 0.004 0.000 0.317 5 F C -1.347 174.493 175.800 0.066 0.000 1.168 5 F CA -1.048 56.997 58.000 0.074 0.000 0.911 5 F CB 1.291 40.413 39.000 0.203 0.000 1.337 5 F HN 0.221 nan 8.300 nan 0.000 0.464 6 Q N 1.903 121.885 119.800 0.303 0.000 2.466 6 Q HA 0.655 4.998 4.340 0.004 0.000 0.242 6 Q C -0.450 175.666 176.000 0.192 0.000 1.046 6 Q CA -0.456 55.424 55.803 0.128 0.000 0.841 6 Q CB 1.353 30.158 28.738 0.112 0.000 1.193 6 Q HN 0.908 nan 8.270 nan 0.000 0.508 7 A N 2.366 125.247 122.820 0.100 0.000 2.279 7 A HA 0.588 4.910 4.320 0.004 0.000 0.303 7 A C -0.393 177.244 177.584 0.089 0.000 1.108 7 A CA -0.653 51.475 52.037 0.152 0.000 0.830 7 A CB 0.589 19.685 19.000 0.160 0.000 1.106 7 A HN 0.660 nan 8.150 nan 0.000 0.493 8 L N 1.286 122.565 121.223 0.093 0.000 2.352 8 L HA 0.333 4.676 4.340 0.004 0.000 0.272 8 L C 0.246 177.157 176.870 0.069 0.000 1.109 8 L CA 0.058 54.941 54.840 0.071 0.000 0.952 8 L CB 0.183 42.278 42.059 0.060 0.000 1.314 8 L HN 0.787 nan 8.230 nan 0.000 0.427 9 Q N 3.044 122.886 119.800 0.069 0.000 2.288 9 Q HA 0.651 4.993 4.340 0.004 0.000 0.254 9 Q C -0.562 175.485 176.000 0.077 0.000 0.932 9 Q CA -0.291 55.556 55.803 0.073 0.000 0.902 9 Q CB 1.391 30.168 28.738 0.065 0.000 1.203 9 Q HN 0.800 nan 8.270 nan 0.000 0.415 10 A N 3.888 126.770 122.820 0.104 0.000 2.305 10 A HA 0.497 4.819 4.320 0.004 0.000 0.322 10 A C -0.981 176.696 177.584 0.154 0.000 1.187 10 A CA -0.612 51.499 52.037 0.124 0.000 0.825 10 A CB 0.701 19.837 19.000 0.226 0.000 1.164 10 A HN 0.831 nan 8.150 nan 0.000 0.498 11 E N 1.668 121.907 120.200 0.065 0.000 2.312 11 E HA 0.517 4.869 4.350 0.004 0.000 0.267 11 E C -1.117 175.385 176.600 -0.163 0.000 0.894 11 E CA -1.004 55.411 56.400 0.026 0.000 0.773 11 E CB 1.794 31.521 29.700 0.045 0.000 1.241 11 E HN 0.433 nan 8.360 nan 0.000 0.432 12 K N 2.321 122.598 120.400 -0.205 0.000 2.263 12 K HA 0.248 4.571 4.320 0.004 0.000 0.272 12 K C -1.139 175.381 176.600 -0.134 0.000 1.033 12 K CA -0.456 55.645 56.287 -0.309 0.000 0.884 12 K CB 0.661 32.961 32.500 -0.334 0.000 1.107 12 K HN 0.499 nan 8.250 nan 0.000 0.460 13 N N 2.734 121.365 118.700 -0.114 0.000 2.485 13 N HA 0.127 4.869 4.740 0.004 0.000 0.243 13 N C 0.692 176.167 175.510 -0.058 0.000 0.987 13 N CA 0.100 53.115 53.050 -0.059 0.000 0.940 13 N CB 1.474 39.943 38.487 -0.030 0.000 1.122 13 N HN 0.727 nan 8.380 nan 0.000 0.509 14 A N 2.655 125.449 122.820 -0.043 0.000 1.751 14 A HA -0.349 3.973 4.320 0.004 0.000 0.308 14 A C 1.250 178.805 177.584 -0.049 0.000 3.588 14 A CA 2.598 54.613 52.037 -0.036 0.000 0.849 14 A CB -0.513 18.476 19.000 -0.019 0.000 0.771 14 A HN 0.724 nan 8.150 nan 0.000 0.605 15 D N -3.786 116.579 120.400 -0.058 0.000 2.497 15 D HA 0.130 4.772 4.640 0.004 0.000 0.256 15 D C 0.858 177.110 176.300 -0.080 0.000 1.273 15 D CA 0.582 54.544 54.000 -0.064 0.000 0.812 15 D CB -0.071 40.707 40.800 -0.037 0.000 1.190 15 D HN 0.566 nan 8.370 nan 0.000 0.524 16 D N 0.481 120.830 120.400 -0.085 0.000 2.194 16 D HA -0.090 4.552 4.640 0.004 0.000 0.204 16 D C 0.281 176.503 176.300 -0.129 0.000 0.964 16 D CA 0.637 54.587 54.000 -0.083 0.000 0.846 16 D CB 0.525 41.292 40.800 -0.054 0.000 0.962 16 D HN -0.207 nan 8.370 nan 0.000 0.490 17 V N 0.899 120.683 119.914 -0.216 0.000 4.760 17 V HA -0.250 3.872 4.120 0.004 0.000 0.419 17 V C 1.171 177.152 176.094 -0.189 0.000 0.686 17 V CA 0.732 62.848 62.300 -0.307 0.000 1.642 17 V CB -1.752 29.859 31.823 -0.353 0.000 1.965 17 V HN 0.236 nan 8.190 nan 0.000 0.481 18 S N 2.238 117.834 115.700 -0.172 0.000 2.432 18 S HA 0.410 4.882 4.470 0.004 0.000 0.203 18 S C 0.678 175.135 174.600 -0.239 0.000 0.987 18 S CA 0.815 58.911 58.200 -0.173 0.000 0.908 18 S CB 0.461 63.606 63.200 -0.093 0.000 0.883 18 S HN 1.638 nan 8.310 nan 0.000 0.577 19 V N 3.774 123.582 119.914 -0.176 0.000 3.457 19 V HA -0.109 4.013 4.120 0.004 0.000 0.472 19 V C -1.325 174.572 176.094 -0.328 0.000 0.682 19 V CA 0.254 62.455 62.300 -0.164 0.000 1.992 19 V CB -1.078 30.678 31.823 -0.111 0.000 2.437 19 V HN 0.638 nan 8.190 nan 0.000 0.499 20 H N 3.178 122.257 119.070 0.015 0.000 2.961 20 H HA 0.466 5.024 4.556 0.004 0.000 0.371 20 H C 0.426 175.760 175.328 0.009 0.000 1.190 20 H CA -0.036 56.017 56.048 0.008 0.000 1.138 20 H CB 2.294 32.055 29.762 -0.001 0.000 1.816 20 H HN 0.291 nan 8.280 nan 0.000 0.551 21 V N 1.596 121.607 119.914 0.162 0.000 3.559 21 V HA -0.085 4.038 4.120 0.004 0.000 0.272 21 V C 0.963 177.085 176.094 0.047 0.000 1.235 21 V CA 0.089 62.440 62.300 0.085 0.000 1.192 21 V CB -1.602 30.262 31.823 0.068 0.000 0.930 21 V HN 0.485 nan 8.190 nan 0.000 0.492 22 K N 1.213 121.638 120.400 0.042 0.000 2.563 22 K HA -0.140 4.183 4.320 0.004 0.000 0.266 22 K C 0.449 177.010 176.600 -0.065 0.000 1.009 22 K CA 0.941 57.220 56.287 -0.013 0.000 1.093 22 K CB -0.240 32.254 32.500 -0.009 0.000 0.781 22 K HN 0.374 nan 8.250 nan 0.000 0.466 23 T N 4.101 118.594 114.554 -0.103 0.000 2.781 23 T HA 0.330 4.682 4.350 0.004 0.000 0.305 23 T C 0.560 175.096 174.700 -0.273 0.000 1.001 23 T CA -0.679 61.314 62.100 -0.178 0.000 0.950 23 T CB 0.108 68.903 68.868 -0.122 0.000 0.955 23 T HN 0.464 nan 8.240 nan 0.000 0.471 24 I N 0.947 121.213 120.570 -0.506 0.000 3.474 24 I HA 0.856 5.029 4.170 0.004 0.000 0.294 24 I C -0.112 175.587 176.117 -0.697 0.000 1.185 24 I CA -0.947 60.028 61.300 -0.542 0.000 1.003 24 I CB 2.021 39.754 38.000 -0.445 0.000 1.327 24 I HN 0.557 nan 8.210 nan 0.000 0.541 25 S N 0.613 116.093 115.700 -0.366 0.000 2.532 25 S HA 0.322 4.794 4.470 0.004 0.000 0.301 25 S C 0.739 175.458 174.600 0.198 0.000 1.083 25 S CA -0.112 58.019 58.200 -0.115 0.000 1.025 25 S CB 1.536 64.702 63.200 -0.056 0.000 1.056 25 S HN 0.745 nan 8.310 nan 0.000 0.494 26 T N 2.083 116.849 114.554 0.354 0.000 2.602 26 T HA -0.212 4.140 4.350 0.004 0.000 0.264 26 T C 1.601 176.363 174.700 0.102 0.000 1.085 26 T CA 2.333 64.541 62.100 0.180 0.000 1.164 26 T CB -0.735 68.103 68.868 -0.050 0.000 0.860 26 T HN 0.777 nan 8.240 nan 0.000 0.442 27 E N 0.893 121.119 120.200 0.043 0.000 2.208 27 E HA -0.172 4.180 4.350 0.004 0.000 0.202 27 E C 1.936 178.552 176.600 0.027 0.000 1.014 27 E CA 1.191 57.602 56.400 0.019 0.000 0.819 27 E CB -0.540 29.160 29.700 -0.000 0.000 0.735 27 E HN 0.526 nan 8.360 nan 0.000 0.469 28 D N -0.117 120.306 120.400 0.040 0.000 2.123 28 D HA -0.123 4.519 4.640 0.004 0.000 0.196 28 D C 0.745 177.085 176.300 0.066 0.000 0.992 28 D CA 0.471 54.495 54.000 0.039 0.000 0.833 28 D CB -0.170 40.640 40.800 0.016 0.000 0.954 28 D HN 0.211 nan 8.370 nan 0.000 0.455 29 L N 2.547 123.835 121.223 0.108 0.000 2.456 29 L HA 0.135 4.477 4.340 0.004 0.000 0.272 29 L C -1.769 175.128 176.870 0.045 0.000 1.189 29 L CA -1.587 53.316 54.840 0.104 0.000 0.846 29 L CB 0.175 42.315 42.059 0.135 0.000 1.111 29 L HN -0.070 nan 8.230 nan 0.000 0.475 30 P HA -0.048 nan 4.420 nan 0.000 0.269 30 P C -0.631 176.661 177.300 -0.015 0.000 1.211 30 P CA 0.034 63.136 63.100 0.004 0.000 0.781 30 P CB 0.622 32.321 31.700 -0.002 0.000 0.877 31 K N 0.758 121.144 120.400 -0.024 0.000 2.514 31 K HA 0.061 4.383 4.320 0.004 0.000 0.207 31 K C 0.185 176.758 176.600 -0.044 0.000 1.035 31 K CA 0.083 56.353 56.287 -0.028 0.000 1.113 31 K CB 0.281 32.771 32.500 -0.017 0.000 0.846 31 K HN 0.474 nan 8.250 nan 0.000 0.491 32 D N -1.628 118.733 120.400 -0.066 0.000 2.500 32 D HA 0.041 4.683 4.640 0.004 0.000 0.217 32 D C 0.793 177.016 176.300 -0.128 0.000 1.159 32 D CA -0.177 53.770 54.000 -0.087 0.000 0.828 32 D CB 0.251 40.995 40.800 -0.094 0.000 1.039 32 D HN 0.070 nan 8.370 nan 0.000 0.512 33 G N 0.244 108.962 108.800 -0.136 0.000 2.583 33 G HA2 0.497 4.459 3.960 0.004 0.000 0.280 33 G HA3 0.497 4.459 3.960 0.004 0.000 0.280 33 G C -0.574 174.233 174.900 -0.156 0.000 1.376 33 G CA -0.547 44.442 45.100 -0.185 0.000 1.043 33 G HN 0.017 nan 8.290 nan 0.000 0.538 34 V N 0.877 120.675 119.914 -0.193 0.000 2.439 34 V HA 0.294 4.416 4.120 0.004 0.000 0.282 34 V C 0.261 176.279 176.094 -0.127 0.000 1.039 34 V CA -0.717 61.482 62.300 -0.168 0.000 0.913 34 V CB 1.419 33.087 31.823 -0.258 0.000 0.983 34 V HN 0.518 nan 8.190 nan 0.000 0.460 35 L N 6.056 127.232 121.223 -0.078 0.000 2.313 35 L HA 0.518 4.860 4.340 0.004 0.000 0.282 35 L C -0.868 175.975 176.870 -0.044 0.000 1.092 35 L CA 0.040 54.856 54.840 -0.038 0.000 0.831 35 L CB 0.964 43.020 42.059 -0.005 0.000 1.159 35 L HN 0.575 nan 8.230 nan 0.000 0.442 36 I N 4.976 125.507 120.570 -0.065 0.000 2.498 36 I HA 0.236 4.408 4.170 0.004 0.000 0.290 36 I C -0.186 175.797 176.117 -0.224 0.000 1.032 36 I CA -0.429 60.798 61.300 -0.121 0.000 1.073 36 I CB 1.945 39.861 38.000 -0.140 0.000 1.251 36 I HN 0.456 nan 8.210 nan 0.000 0.426 37 K N 6.498 126.716 120.400 -0.303 0.000 2.292 37 K HA 0.389 4.712 4.320 0.004 0.000 0.290 37 K C -0.937 175.421 176.600 -0.404 0.000 1.083 37 K CA -0.358 55.564 56.287 -0.609 0.000 0.918 37 K CB 0.554 32.677 32.500 -0.628 0.000 1.089 37 K HN 0.414 nan 8.250 nan 0.000 0.473 38 V N 4.572 124.245 119.914 -0.402 0.000 2.655 38 V HA 0.011 4.133 4.120 0.004 0.000 0.300 38 V C 1.170 177.123 176.094 -0.236 0.000 1.044 38 V CA 0.751 62.908 62.300 -0.238 0.000 1.095 38 V CB 0.875 32.586 31.823 -0.186 0.000 0.952 38 V HN 1.058 nan 8.190 nan 0.000 0.485 39 A N 4.030 126.759 122.820 -0.152 0.000 1.920 39 A HA 0.322 4.644 4.320 0.004 0.000 0.209 39 A C 0.578 177.960 177.584 -0.337 0.000 1.229 39 A CA 0.723 52.635 52.037 -0.210 0.000 0.671 39 A CB 0.131 19.111 19.000 -0.034 0.000 0.886 39 A HN 0.717 nan 8.150 nan 0.000 0.461 40 Y N -2.505 117.765 120.300 -0.049 0.000 2.889 40 Y HA 0.454 5.007 4.550 0.004 0.000 0.317 40 Y C 1.291 177.186 175.900 -0.009 0.000 1.414 40 Y CA -0.443 57.644 58.100 -0.021 0.000 1.091 40 Y CB 0.682 39.136 38.460 -0.010 0.000 1.358 40 Y HN 0.101 nan 8.280 nan 0.000 0.487 41 S N -0.383 115.498 115.700 0.301 0.000 2.184 41 S HA 0.454 4.926 4.470 0.004 0.000 0.202 41 S C -0.228 174.438 174.600 0.110 0.000 1.373 41 S CA 0.607 58.911 58.200 0.172 0.000 1.117 41 S CB -0.485 62.811 63.200 0.161 0.000 0.715 41 S HN 1.248 nan 8.310 nan 0.000 0.427 42 G N 0.015 108.879 108.800 0.108 0.000 3.069 42 G HA2 -0.031 3.931 3.960 0.004 0.000 0.686 42 G HA3 -0.031 3.931 3.960 0.004 0.000 0.686 42 G C -1.082 173.865 174.900 0.078 0.000 1.161 42 G CA -0.900 44.258 45.100 0.097 0.000 0.804 42 G HN 0.462 nan 8.290 nan 0.000 0.608 43 I N 3.362 123.976 120.570 0.075 0.000 2.428 43 I HA 0.219 4.391 4.170 0.004 0.000 0.279 43 I C -0.115 176.046 176.117 0.074 0.000 1.040 43 I CA -0.865 60.474 61.300 0.064 0.000 1.171 43 I CB 0.921 38.957 38.000 0.059 0.000 1.312 43 I HN 0.387 nan 8.210 nan 0.000 0.470 44 N N 3.864 122.605 118.700 0.069 0.000 2.508 44 N HA 0.088 4.830 4.740 0.004 0.000 0.285 44 N C 0.824 176.392 175.510 0.097 0.000 1.144 44 N CA -0.448 52.657 53.050 0.091 0.000 0.978 44 N CB 1.543 40.074 38.487 0.074 0.000 1.180 44 N HN 0.425 nan 8.380 nan 0.000 0.484 45 Y N 1.798 122.108 120.300 0.016 0.000 2.139 45 Y HA -0.253 4.299 4.550 0.004 0.000 0.282 45 Y C 2.136 178.042 175.900 0.010 0.000 1.179 45 Y CA 1.907 60.014 58.100 0.012 0.000 1.161 45 Y CB 0.105 38.570 38.460 0.008 0.000 0.970 45 Y HN 0.486 nan 8.280 nan 0.000 0.511 46 K N -0.049 120.305 120.400 -0.076 0.000 2.360 46 K HA -0.169 4.153 4.320 0.004 0.000 0.201 46 K C 1.107 177.621 176.600 -0.145 0.000 1.046 46 K CA 1.434 57.642 56.287 -0.131 0.000 0.945 46 K CB -0.120 32.359 32.500 -0.034 0.000 0.750 46 K HN 0.472 nan 8.250 nan 0.000 0.464 47 D N -0.788 119.547 120.400 -0.109 0.000 2.201 47 D HA -0.028 4.614 4.640 0.004 0.000 0.209 47 D C 1.778 178.024 176.300 -0.089 0.000 0.961 47 D CA 0.794 54.753 54.000 -0.069 0.000 0.861 47 D CB -0.244 40.544 40.800 -0.019 0.000 0.997 47 D HN 0.270 nan 8.370 nan 0.000 0.486 48 G N 1.600 110.323 108.800 -0.130 0.000 2.597 48 G HA2 -0.273 3.689 3.960 0.004 0.000 0.222 48 G HA3 -0.273 3.689 3.960 0.004 0.000 0.222 48 G C 1.693 176.488 174.900 -0.175 0.000 1.135 48 G CA 0.590 45.597 45.100 -0.154 0.000 0.759 48 G HN 0.270 nan 8.290 nan 0.000 0.595 49 L N 0.141 121.207 121.223 -0.262 0.000 2.217 49 L HA 0.103 4.446 4.340 0.004 0.000 0.211 49 L C 3.151 179.976 176.870 -0.076 0.000 1.107 49 L CA 0.742 55.464 54.840 -0.197 0.000 0.783 49 L CB -0.144 41.758 42.059 -0.262 0.000 0.919 49 L HN 0.358 nan 8.230 nan 0.000 0.442 50 A N -0.433 122.350 122.820 -0.062 0.000 2.132 50 A HA 0.144 4.467 4.320 0.004 0.000 0.213 50 A C 2.226 179.852 177.584 0.071 0.000 1.154 50 A CA 0.832 52.863 52.037 -0.010 0.000 0.753 50 A CB -0.487 18.490 19.000 -0.039 0.000 0.826 50 A HN 0.374 nan 8.150 nan 0.000 0.469 51 G N 0.388 109.202 108.800 0.024 0.000 2.464 51 G HA2 -0.144 3.819 3.960 0.004 0.000 0.214 51 G HA3 -0.144 3.819 3.960 0.004 0.000 0.214 51 G C 0.940 175.851 174.900 0.017 0.000 1.218 51 G CA 0.733 45.847 45.100 0.024 0.000 0.794 51 G HN 0.540 nan 8.290 nan 0.000 0.542 52 K N 1.558 121.953 120.400 -0.010 0.000 2.484 52 K HA 0.374 4.696 4.320 0.004 0.000 0.280 52 K C 0.411 177.017 176.600 0.010 0.000 1.013 52 K CA -0.155 56.123 56.287 -0.014 0.000 1.029 52 K CB 0.421 32.906 32.500 -0.026 0.000 0.902 52 K HN 0.200 nan 8.250 nan 0.000 0.481 53 A N 3.320 126.130 122.820 -0.016 0.000 2.425 53 A HA 0.328 4.651 4.320 0.004 0.000 0.242 53 A C 1.222 178.812 177.584 0.011 0.000 1.077 53 A CA 0.387 52.413 52.037 -0.018 0.000 0.781 53 A CB -0.267 18.701 19.000 -0.053 0.000 1.020 53 A HN 1.140 nan 8.150 nan 0.000 0.494 54 G N 0.671 109.489 108.800 0.030 0.000 2.280 54 G HA2 -0.218 3.745 3.960 0.004 0.000 0.282 54 G HA3 -0.218 3.745 3.960 0.004 0.000 0.282 54 G C 1.174 176.095 174.900 0.034 0.000 1.000 54 G CA 1.243 46.365 45.100 0.037 0.000 0.751 54 G HN 1.921 nan 8.290 nan 0.000 0.515 55 G N -0.226 108.595 108.800 0.035 0.000 2.559 55 G HA2 0.063 4.026 3.960 0.004 0.000 0.216 55 G HA3 0.063 4.026 3.960 0.004 0.000 0.216 55 G C 0.906 175.812 174.900 0.010 0.000 1.126 55 G CA 1.032 46.138 45.100 0.010 0.000 0.778 55 G HN 1.357 nan 8.290 nan 0.000 0.543 56 N N -1.710 117.010 118.700 0.033 0.000 2.850 56 N HA -0.160 4.582 4.740 0.004 0.000 0.249 56 N C 1.069 176.582 175.510 0.005 0.000 1.060 56 N CA 1.063 54.129 53.050 0.026 0.000 0.825 56 N CB -1.033 37.468 38.487 0.022 0.000 1.132 56 N HN 0.283 nan 8.380 nan 0.000 0.564 57 I N -1.400 119.164 120.570 -0.010 0.000 2.947 57 I HA 0.168 4.340 4.170 0.004 0.000 0.263 57 I C 0.651 176.719 176.117 -0.083 0.000 1.130 57 I CA 0.523 61.799 61.300 -0.040 0.000 1.448 57 I CB -0.785 37.183 38.000 -0.053 0.000 1.222 57 I HN -0.068 nan 8.210 nan 0.000 0.453 58 V N 4.267 124.092 119.914 -0.147 0.000 2.439 58 V HA 0.124 4.246 4.120 0.004 0.000 0.271 58 V C 1.562 177.452 176.094 -0.340 0.000 1.040 58 V CA -0.294 61.794 62.300 -0.354 0.000 1.002 58 V CB 0.358 31.681 31.823 -0.834 0.000 1.000 58 V HN 0.292 nan 8.190 nan 0.000 0.477 59 R N 3.406 123.768 120.500 -0.231 0.000 2.554 59 R HA -0.121 4.221 4.340 0.004 0.000 0.168 59 R C 0.856 177.085 176.300 -0.117 0.000 0.734 59 R CA 1.452 57.474 56.100 -0.131 0.000 1.017 59 R CB -0.081 30.167 30.300 -0.087 0.000 0.576 59 R HN 0.901 nan 8.270 nan 0.000 0.529 60 E N -0.664 119.483 120.200 -0.087 0.000 2.267 60 E HA 0.108 4.460 4.350 0.004 0.000 0.258 60 E C 0.011 176.586 176.600 -0.041 0.000 1.074 60 E CA -0.341 56.059 56.400 0.001 0.000 0.915 60 E CB 0.587 30.304 29.700 0.029 0.000 1.186 60 E HN 0.493 nan 8.360 nan 0.000 0.439 61 Y N -0.602 119.708 120.300 0.016 0.000 2.779 61 Y HA 0.172 4.724 4.550 0.004 0.000 0.251 61 Y C -2.130 173.778 175.900 0.014 0.000 1.145 61 Y CA -1.174 56.934 58.100 0.014 0.000 1.201 61 Y CB 1.429 39.894 38.460 0.009 0.000 1.281 61 Y HN 0.363 nan 8.280 nan 0.000 0.563 62 P HA 0.347 nan 4.420 nan 0.000 0.300 62 P C -0.992 176.370 177.300 0.103 0.000 1.356 62 P CA -0.088 63.117 63.100 0.176 0.000 0.823 62 P CB 1.548 33.313 31.700 0.108 0.000 0.934 63 L N 1.988 123.268 121.223 0.096 0.000 2.469 63 L HA 0.605 4.947 4.340 0.004 0.000 0.256 63 L C -0.971 175.938 176.870 0.065 0.000 1.006 63 L CA -1.440 53.430 54.840 0.051 0.000 0.832 63 L CB 1.896 43.958 42.059 0.004 0.000 1.421 63 L HN 0.065 nan 8.230 nan 0.000 0.410 64 I N 3.126 123.738 120.570 0.069 0.000 2.505 64 I HA 0.065 4.238 4.170 0.004 0.000 0.287 64 I C 0.027 176.182 176.117 0.063 0.000 1.104 64 I CA -0.265 61.083 61.300 0.080 0.000 1.387 64 I CB 0.713 38.780 38.000 0.113 0.000 1.404 64 I HN 0.428 nan 8.210 nan 0.000 0.528 65 L N 6.162 127.419 121.223 0.056 0.000 2.467 65 L HA 0.404 4.746 4.340 0.004 0.000 0.270 65 L C 0.939 177.836 176.870 0.044 0.000 1.205 65 L CA 0.826 55.690 54.840 0.040 0.000 0.828 65 L CB 0.627 42.708 42.059 0.037 0.000 1.101 65 L HN 0.901 nan 8.230 nan 0.000 0.479 66 G N 0.766 109.584 108.800 0.030 0.000 2.680 66 G HA2 0.299 4.261 3.960 0.004 0.000 0.092 66 G HA3 0.299 4.261 3.960 0.004 0.000 0.092 66 G C 0.445 175.358 174.900 0.022 0.000 1.097 66 G CA 0.683 45.804 45.100 0.035 0.000 1.368 66 G HN 1.138 nan 8.290 nan 0.000 0.619 67 I N -2.558 118.023 120.570 0.019 0.000 4.133 67 I HA -0.150 4.022 4.170 0.004 0.000 0.108 67 I C -1.359 174.769 176.117 0.019 0.000 0.508 67 I CA 1.716 63.016 61.300 -0.000 0.000 1.226 67 I CB -1.241 36.742 38.000 -0.027 0.000 1.367 67 I HN 0.370 nan 8.210 nan 0.000 0.189 68 D N 2.083 122.509 120.400 0.043 0.000 2.481 68 D HA 0.882 5.524 4.640 0.004 0.000 0.244 68 D C -0.392 175.944 176.300 0.059 0.000 1.057 68 D CA 0.566 54.604 54.000 0.064 0.000 0.848 68 D CB 1.997 42.854 40.800 0.096 0.000 1.388 68 D HN 0.707 nan 8.370 nan 0.000 0.475 69 A N 0.471 123.319 122.820 0.048 0.000 2.566 69 A HA 0.755 5.077 4.320 0.004 0.000 0.297 69 A C -1.515 176.069 177.584 0.000 0.000 1.059 69 A CA -0.629 51.426 52.037 0.031 0.000 0.691 69 A CB 1.533 20.535 19.000 0.003 0.000 1.282 69 A HN 0.553 nan 8.150 nan 0.000 0.401 70 A N 0.688 123.519 122.820 0.018 0.000 2.337 70 A HA 1.010 5.332 4.320 0.004 0.000 0.329 70 A C 0.439 178.020 177.584 -0.006 0.000 1.146 70 A CA 0.192 52.220 52.037 -0.016 0.000 0.800 70 A CB 1.294 20.297 19.000 0.004 0.000 1.220 70 A HN 2.697 nan 8.150 nan 0.000 0.472 71 G N -0.287 108.485 108.800 -0.046 0.000 2.441 71 G HA2 0.504 4.467 3.960 0.004 0.000 0.225 71 G HA3 0.504 4.467 3.960 0.004 0.000 0.225 71 G C -1.027 173.828 174.900 -0.074 0.000 1.200 71 G CA 0.146 45.207 45.100 -0.065 0.000 0.947 71 G HN 1.026 nan 8.290 nan 0.000 0.484 72 T N 0.942 115.438 114.554 -0.096 0.000 2.840 72 T HA 0.533 4.886 4.350 0.004 0.000 0.287 72 T C 0.018 174.679 174.700 -0.064 0.000 0.991 72 T CA -0.335 61.726 62.100 -0.065 0.000 0.964 72 T CB 1.734 70.567 68.868 -0.058 0.000 0.954 72 T HN 0.734 nan 8.240 nan 0.000 0.438 73 V N 3.671 123.566 119.914 -0.032 0.000 2.539 73 V HA 0.095 4.217 4.120 0.004 0.000 0.300 73 V C 0.600 176.688 176.094 -0.010 0.000 1.019 73 V CA -0.080 62.206 62.300 -0.023 0.000 1.160 73 V CB 0.511 32.355 31.823 0.036 0.000 0.901 73 V HN 0.713 nan 8.190 nan 0.000 0.481 74 V N 6.282 126.191 119.914 -0.009 0.000 2.349 74 V HA 0.700 4.823 4.120 0.004 0.000 0.284 74 V C 0.094 176.198 176.094 0.017 0.000 1.014 74 V CA 0.282 62.593 62.300 0.017 0.000 0.826 74 V CB 0.932 32.791 31.823 0.060 0.000 1.009 74 V HN 1.687 nan 8.190 nan 0.000 0.431 75 S N 4.376 120.085 115.700 0.015 0.000 3.525 75 S HA -0.055 4.417 4.470 0.004 0.000 0.855 75 S C -0.387 174.215 174.600 0.004 0.000 1.234 75 S CA 0.789 58.994 58.200 0.009 0.000 0.819 75 S CB -1.177 62.026 63.200 0.004 0.000 0.530 75 S HN 2.710 nan 8.310 nan 0.000 0.289 76 S N 2.019 117.724 115.700 0.008 0.000 2.542 76 S HA 0.613 5.085 4.470 0.004 0.000 0.276 76 S C -0.594 174.011 174.600 0.008 0.000 1.148 76 S CA -0.388 57.817 58.200 0.008 0.000 0.886 76 S CB 0.990 64.218 63.200 0.047 0.000 1.109 76 S HN 0.869 nan 8.310 nan 0.000 0.458 77 N N 2.763 121.461 118.700 -0.004 0.000 2.320 77 N HA 0.174 4.916 4.740 0.004 0.000 0.237 77 N C -1.083 174.431 175.510 0.007 0.000 1.129 77 N CA -0.178 52.871 53.050 -0.001 0.000 0.854 77 N CB 0.293 38.772 38.487 -0.012 0.000 1.083 77 N HN 0.612 nan 8.380 nan 0.000 0.504 78 D N 0.966 121.385 120.400 0.033 0.000 2.425 78 D HA 0.263 4.905 4.640 0.004 0.000 0.240 78 D C -1.691 174.659 176.300 0.084 0.000 1.080 78 D CA -2.092 51.945 54.000 0.062 0.000 0.836 78 D CB 2.492 43.358 40.800 0.110 0.000 1.125 78 D HN -0.122 nan 8.370 nan 0.000 0.525 79 P HA -0.124 nan 4.420 nan 0.000 0.216 79 P C 1.169 178.453 177.300 -0.026 0.000 1.150 79 P CA 0.964 64.067 63.100 0.004 0.000 0.843 79 P CB 0.357 32.051 31.700 -0.011 0.000 0.787 80 R N -1.858 118.626 120.500 -0.027 0.000 2.139 80 R HA -0.086 4.257 4.340 0.004 0.000 0.243 80 R C 0.496 176.478 176.300 -0.530 0.000 1.145 80 R CA 0.960 56.918 56.100 -0.238 0.000 0.976 80 R CB -0.466 29.718 30.300 -0.193 0.000 0.866 80 R HN 0.253 nan 8.270 nan 0.000 0.449 81 F N -1.358 118.571 119.950 -0.035 0.000 2.598 81 F HA 0.661 5.191 4.527 0.004 0.000 0.327 81 F C -0.220 175.561 175.800 -0.031 0.000 1.057 81 F CA -1.422 56.557 58.000 -0.035 0.000 0.957 81 F CB 1.705 40.679 39.000 -0.044 0.000 1.278 81 F HN -0.206 nan 8.300 nan 0.000 0.484 82 A N 0.641 123.546 122.820 0.141 0.000 2.488 82 A HA 0.643 4.965 4.320 0.004 0.000 0.298 82 A C -1.089 176.530 177.584 0.058 0.000 1.044 82 A CA -0.918 51.153 52.037 0.057 0.000 0.693 82 A CB 0.957 19.965 19.000 0.012 0.000 1.272 82 A HN 0.642 nan 8.150 nan 0.000 0.402 83 E N 1.206 121.428 120.200 0.037 0.000 2.508 83 E HA 0.323 4.675 4.350 0.004 0.000 0.266 83 E C 1.095 177.708 176.600 0.021 0.000 1.010 83 E CA 0.766 57.181 56.400 0.025 0.000 0.955 83 E CB -0.257 29.453 29.700 0.017 0.000 0.946 83 E HN 2.197 nan 8.360 nan 0.000 0.454 84 G N 2.529 111.337 108.800 0.014 0.000 2.454 84 G HA2 -0.264 3.698 3.960 0.004 0.000 0.225 84 G HA3 -0.264 3.698 3.960 0.004 0.000 0.225 84 G C -0.156 174.755 174.900 0.017 0.000 1.138 84 G CA 0.136 45.243 45.100 0.012 0.000 0.667 84 G HN 0.659 nan 8.290 nan 0.000 0.512 85 D N 2.254 122.676 120.400 0.038 0.000 2.443 85 D HA 0.380 5.022 4.640 0.004 0.000 0.239 85 D C 0.512 176.835 176.300 0.039 0.000 1.136 85 D CA 0.468 54.499 54.000 0.051 0.000 0.879 85 D CB 0.730 41.598 40.800 0.114 0.000 1.195 85 D HN 0.574 nan 8.370 nan 0.000 0.443 86 E N 0.446 120.659 120.200 0.022 0.000 2.197 86 E HA 0.415 4.767 4.350 0.004 0.000 0.281 86 E C -0.277 176.316 176.600 -0.012 0.000 0.995 86 E CA -0.708 55.689 56.400 -0.004 0.000 0.808 86 E CB 1.643 31.337 29.700 -0.010 0.000 1.093 86 E HN 0.263 nan 8.360 nan 0.000 0.394 87 V N 0.260 120.146 119.914 -0.046 0.000 3.159 87 V HA 0.638 4.761 4.120 0.004 0.000 0.308 87 V C -0.754 175.252 176.094 -0.147 0.000 1.190 87 V CA -1.016 61.240 62.300 -0.073 0.000 1.037 87 V CB 1.765 33.550 31.823 -0.062 0.000 1.060 87 V HN 0.529 nan 8.190 nan 0.000 0.437 88 I N 1.663 122.105 120.570 -0.214 0.000 2.465 88 I HA 0.842 5.014 4.170 0.004 0.000 0.291 88 I C -0.008 176.007 176.117 -0.169 0.000 1.014 88 I CA -0.811 60.323 61.300 -0.277 0.000 1.093 88 I CB 2.069 39.684 38.000 -0.642 0.000 1.267 88 I HN 1.018 nan 8.210 nan 0.000 0.431 89 A N 4.139 126.908 122.820 -0.084 0.000 2.340 89 A HA 0.848 5.170 4.320 0.004 0.000 0.297 89 A C -0.586 177.022 177.584 0.041 0.000 1.195 89 A CA -0.377 51.662 52.037 0.002 0.000 0.769 89 A CB 1.337 20.335 19.000 -0.004 0.000 1.163 89 A HN 0.607 nan 8.150 nan 0.000 0.472 90 T N 1.268 115.863 114.554 0.068 0.000 2.982 90 T HA 0.699 5.051 4.350 0.004 0.000 0.321 90 T C -0.104 174.575 174.700 -0.036 0.000 1.229 90 T CA 0.690 62.803 62.100 0.022 0.000 1.044 90 T CB 1.250 70.144 68.868 0.044 0.000 1.184 90 T HN 1.647 nan 8.240 nan 0.000 0.477 91 S N 0.746 116.359 115.700 -0.145 0.000 3.784 91 S HA -0.117 4.355 4.470 0.004 0.000 0.636 91 S C -0.045 174.270 174.600 -0.476 0.000 2.075 91 S CA 0.610 58.589 58.200 -0.369 0.000 2.280 91 S CB -1.389 61.447 63.200 -0.608 0.000 0.330 91 S HN 1.178 nan 8.310 nan 0.000 1.762 92 Y N -0.026 119.702 120.300 -0.952 0.000 2.864 92 Y HA -0.358 4.194 4.550 0.003 0.000 0.468 92 Y C 1.829 177.182 175.900 -0.911 0.000 1.175 92 Y CA 1.653 58.908 58.100 -1.408 0.000 2.601 92 Y CB -1.418 35.684 38.460 -2.262 0.000 1.207 92 Y HN 0.807 nan 8.280 nan 0.000 0.627 93 E N 0.973 120.872 120.200 -0.502 0.000 2.478 93 E HA 0.160 4.512 4.350 0.004 0.000 0.194 93 E C -0.159 176.443 176.600 0.003 0.000 1.045 93 E CA 0.145 56.501 56.400 -0.072 0.000 0.868 93 E CB -0.068 29.750 29.700 0.196 0.000 0.885 93 E HN 0.192 nan 8.360 nan 0.000 0.505 94 L N 1.000 122.224 121.223 0.003 0.000 2.559 94 L HA -0.038 4.304 4.340 0.004 0.000 0.282 94 L C 1.520 178.396 176.870 0.009 0.000 1.232 94 L CA 0.802 55.690 54.840 0.080 0.000 0.885 94 L CB -0.089 42.029 42.059 0.099 0.000 1.131 94 L HN 0.363 nan 8.230 nan 0.000 0.498 95 G N 2.347 111.163 108.800 0.026 0.000 2.205 95 G HA2 -0.266 3.696 3.960 0.004 0.000 0.269 95 G HA3 -0.266 3.696 3.960 0.004 0.000 0.269 95 G C 0.541 175.421 174.900 -0.033 0.000 0.977 95 G CA 0.563 45.663 45.100 0.000 0.000 0.652 95 G HN 0.492 nan 8.290 nan 0.000 0.539 96 V N -0.333 119.558 119.914 -0.038 0.000 3.134 96 V HA 0.271 4.393 4.120 0.004 0.000 0.222 96 V C 1.913 177.973 176.094 -0.056 0.000 1.247 96 V CA 1.773 64.036 62.300 -0.061 0.000 1.281 96 V CB 0.451 32.236 31.823 -0.064 0.000 1.169 96 V HN 0.918 nan 8.190 nan 0.000 0.512 97 S N 1.006 116.703 115.700 -0.006 0.000 2.624 97 S HA 0.575 5.047 4.470 0.004 0.000 0.246 97 S C 0.072 174.701 174.600 0.049 0.000 1.072 97 S CA -0.444 57.761 58.200 0.009 0.000 1.045 97 S CB 0.088 63.312 63.200 0.041 0.000 0.851 97 S HN 0.643 nan 8.310 nan 0.000 0.480 98 R N 0.498 121.032 120.500 0.056 0.000 2.833 98 R HA 0.155 4.497 4.340 0.004 0.000 0.259 98 R C -2.238 174.111 176.300 0.082 0.000 1.047 98 R CA -0.463 55.688 56.100 0.084 0.000 0.916 98 R CB 0.215 30.603 30.300 0.146 0.000 1.259 98 R HN 0.173 nan 8.270 nan 0.000 0.482 99 D N 1.307 121.753 120.400 0.077 0.000 2.400 99 D HA 0.204 4.846 4.640 0.004 0.000 0.238 99 D C 0.366 176.715 176.300 0.082 0.000 1.157 99 D CA 0.821 54.868 54.000 0.078 0.000 0.889 99 D CB 1.233 42.090 40.800 0.095 0.000 1.199 99 D HN 0.632 nan 8.370 nan 0.000 0.436 100 G N -0.702 108.143 108.800 0.074 0.000 2.990 100 G HA2 0.494 4.456 3.960 0.004 0.000 0.208 100 G HA3 0.494 4.456 3.960 0.004 0.000 0.208 100 G C 0.428 175.365 174.900 0.061 0.000 1.334 100 G CA -0.405 44.734 45.100 0.064 0.000 1.024 100 G HN 0.450 nan 8.290 nan 0.000 0.574 101 G N -0.804 108.026 108.800 0.049 0.000 3.575 101 G HA2 0.342 4.304 3.960 0.004 0.000 0.273 101 G HA3 0.342 4.304 3.960 0.004 0.000 0.273 101 G C 0.377 175.304 174.900 0.044 0.000 1.053 101 G CA -0.313 44.809 45.100 0.036 0.000 0.803 101 G HN 0.290 nan 8.290 nan 0.000 0.528 102 L N 2.901 124.159 121.223 0.058 0.000 2.672 102 L HA 0.364 4.707 4.340 0.004 0.000 0.238 102 L C 0.533 177.450 176.870 0.079 0.000 1.392 102 L CA -0.092 54.784 54.840 0.060 0.000 1.238 102 L CB -0.183 41.910 42.059 0.057 0.000 1.548 102 L HN 0.256 nan 8.230 nan 0.000 0.423 103 S N -0.888 114.858 115.700 0.076 0.000 2.560 103 S HA 0.317 4.790 4.470 0.004 0.000 0.283 103 S C -0.684 173.960 174.600 0.073 0.000 1.141 103 S CA -1.094 57.188 58.200 0.136 0.000 0.902 103 S CB 1.051 64.386 63.200 0.225 0.000 1.104 103 S HN 0.363 nan 8.310 nan 0.000 0.454 104 E N 1.781 122.044 120.200 0.106 0.000 2.422 104 E HA 0.343 4.696 4.350 0.004 0.000 0.260 104 E C -0.934 175.439 176.600 -0.378 0.000 1.108 104 E CA -0.185 56.142 56.400 -0.123 0.000 0.943 104 E CB -0.061 29.649 29.700 0.018 0.000 0.961 104 E HN 0.682 nan 8.360 nan 0.000 0.443 105 Y N -1.485 118.583 120.300 -0.387 0.000 2.552 105 Y HA -0.164 4.389 4.550 0.004 0.000 0.031 105 Y C -0.044 175.621 175.900 -0.391 0.000 1.743 105 Y CA 0.586 58.325 58.100 -0.602 0.000 1.386 105 Y CB -1.124 36.532 38.460 -1.339 0.000 2.033 105 Y HN 0.769 nan 8.280 nan 0.000 0.261 106 A N 1.677 124.422 122.820 -0.125 0.000 2.564 106 A HA 0.830 5.153 4.320 0.004 0.000 0.291 106 A C -0.691 176.866 177.584 -0.044 0.000 1.102 106 A CA -0.220 51.790 52.037 -0.046 0.000 0.660 106 A CB 1.848 20.835 19.000 -0.022 0.000 1.283 106 A HN 1.192 nan 8.150 nan 0.000 0.430 107 S N 0.690 116.372 115.700 -0.029 0.000 2.130 107 S HA 0.485 4.958 4.470 0.004 0.000 0.165 107 S C -0.408 174.129 174.600 -0.105 0.000 1.677 107 S CA 0.065 58.227 58.200 -0.063 0.000 1.227 107 S CB -0.460 62.716 63.200 -0.039 0.000 1.115 107 S HN 2.051 nan 8.310 nan 0.000 0.452 108 V N 3.294 123.126 119.914 -0.136 0.000 2.686 108 V HA 0.763 4.885 4.120 0.004 0.000 0.295 108 V C -2.393 173.492 176.094 -0.349 0.000 1.057 108 V CA -2.139 60.060 62.300 -0.169 0.000 1.012 108 V CB 0.916 32.709 31.823 -0.051 0.000 1.006 108 V HN 0.545 nan 8.190 nan 0.000 0.477 109 P HA 0.204 nan 4.420 nan 0.000 0.271 109 P C 0.742 177.677 177.300 -0.608 0.000 1.244 109 P CA 0.408 63.102 63.100 -0.676 0.000 0.793 109 P CB 0.864 31.974 31.700 -0.983 0.000 0.984 110 G N 0.269 108.800 108.800 -0.449 0.000 2.492 110 G HA2 -0.129 3.833 3.960 0.004 0.000 0.214 110 G HA3 -0.129 3.833 3.960 0.004 0.000 0.214 110 G C 0.609 175.405 174.900 -0.173 0.000 1.147 110 G CA 0.249 45.149 45.100 -0.333 0.000 0.809 110 G HN 0.387 nan 8.290 nan 0.000 0.533 111 D N -0.086 120.174 120.400 -0.233 0.000 2.384 111 D HA -0.059 4.583 4.640 0.004 0.000 0.222 111 D C 1.101 177.426 176.300 0.041 0.000 0.976 111 D CA 0.452 54.399 54.000 -0.089 0.000 0.915 111 D CB -0.010 40.730 40.800 -0.099 0.000 0.896 111 D HN 0.486 nan 8.370 nan 0.000 0.523 112 W N 0.357 121.474 121.300 -0.305 0.000 3.008 112 W HA 0.358 5.020 4.660 0.003 0.000 0.355 112 W C -0.056 176.357 176.519 -0.178 0.000 1.095 112 W CA -0.703 56.407 57.345 -0.391 0.000 1.738 112 W CB -0.374 28.774 29.460 -0.519 0.000 1.091 112 W HN -0.088 nan 8.180 nan 0.000 0.574 113 L N 1.443 122.680 121.223 0.023 0.000 2.326 113 L HA 0.381 4.723 4.340 0.004 0.000 0.278 113 L C 0.210 177.133 176.870 0.089 0.000 1.092 113 L CA -0.527 54.281 54.840 -0.053 0.000 0.810 113 L CB 1.292 43.096 42.059 -0.424 0.000 1.153 113 L HN -0.397 nan 8.230 nan 0.000 0.439 114 V N 4.974 124.890 119.914 0.003 0.000 2.487 114 V HA 0.518 4.640 4.120 0.004 0.000 0.298 114 V C -2.398 173.663 176.094 -0.055 0.000 1.028 114 V CA -2.241 60.058 62.300 -0.002 0.000 0.860 114 V CB 2.087 33.885 31.823 -0.043 0.000 0.991 114 V HN 0.505 nan 8.190 nan 0.000 0.427 115 P HA 0.090 nan 4.420 nan 0.000 0.263 115 P C -0.378 176.883 177.300 -0.065 0.000 1.195 115 P CA -0.015 63.094 63.100 0.015 0.000 0.762 115 P CB 0.309 32.026 31.700 0.027 0.000 0.799 116 L N 7.713 128.887 121.223 -0.081 0.000 2.615 116 L HA 0.140 4.482 4.340 0.004 0.000 0.271 116 L C -2.017 174.832 176.870 -0.035 0.000 1.183 116 L CA -1.188 53.589 54.840 -0.105 0.000 0.933 116 L CB -0.868 41.140 42.059 -0.085 0.000 1.199 116 L HN 0.326 nan 8.230 nan 0.000 0.487 117 P HA -0.063 nan 4.420 nan 0.000 0.267 117 P C 0.078 177.403 177.300 0.041 0.000 1.195 117 P CA 0.101 63.229 63.100 0.047 0.000 0.773 117 P CB 0.526 32.294 31.700 0.112 0.000 0.837 118 Q N 2.383 122.209 119.800 0.043 0.000 2.096 118 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 118 Q C 1.118 177.143 176.000 0.042 0.000 0.982 118 Q CA 1.670 57.493 55.803 0.034 0.000 0.850 118 Q CB -0.403 28.353 28.738 0.031 0.000 0.901 118 Q HN 0.416 nan 8.270 nan 0.000 0.422 119 N N -0.369 118.366 118.700 0.058 0.000 2.453 119 N HA 0.120 4.863 4.740 0.004 0.000 0.270 119 N C -1.245 174.311 175.510 0.077 0.000 1.195 119 N CA -0.038 53.047 53.050 0.058 0.000 0.902 119 N CB 0.196 38.717 38.487 0.057 0.000 1.186 119 N HN 0.147 nan 8.380 nan 0.000 0.510 120 L N 1.178 122.448 121.223 0.077 0.000 2.385 120 L HA 0.313 4.655 4.340 0.004 0.000 0.273 120 L C 0.506 177.395 176.870 0.031 0.000 0.990 120 L CA -0.788 54.099 54.840 0.079 0.000 0.821 120 L CB 1.983 44.131 42.059 0.149 0.000 1.279 120 L HN 0.081 nan 8.230 nan 0.000 0.412 121 S N 2.181 117.886 115.700 0.008 0.000 2.600 121 S HA 0.249 4.721 4.470 0.004 0.000 0.265 121 S C 1.256 175.839 174.600 -0.029 0.000 1.325 121 S CA -0.572 57.622 58.200 -0.011 0.000 1.002 121 S CB 0.730 63.913 63.200 -0.029 0.000 0.921 121 S HN 0.570 nan 8.310 nan 0.000 0.554 122 L N 0.844 122.064 121.223 -0.006 0.000 2.137 122 L HA -0.174 4.168 4.340 0.004 0.000 0.213 122 L C 2.744 179.529 176.870 -0.141 0.000 1.085 122 L CA 2.007 56.850 54.840 0.005 0.000 0.760 122 L CB -0.623 41.513 42.059 0.128 0.000 0.893 122 L HN 0.837 nan 8.230 nan 0.000 0.434 123 K N 0.177 120.367 120.400 -0.351 0.000 2.116 123 K HA -0.128 4.194 4.320 0.004 0.000 0.203 123 K C 1.940 178.288 176.600 -0.421 0.000 1.052 123 K CA 0.972 56.766 56.287 -0.822 0.000 0.952 123 K CB 0.110 32.114 32.500 -0.827 0.000 0.729 123 K HN 0.326 nan 8.250 nan 0.000 0.446 124 E N 0.991 121.051 120.200 -0.233 0.000 2.051 124 E HA -0.099 4.253 4.350 0.004 0.000 0.192 124 E C 0.908 177.492 176.600 -0.026 0.000 0.991 124 E CA 0.610 56.909 56.400 -0.168 0.000 0.799 124 E CB -0.226 29.411 29.700 -0.104 0.000 0.748 124 E HN 0.405 nan 8.360 nan 0.000 0.449 128 Y N 1.650 122.007 120.300 0.094 0.000 2.109 128 Y HA 0.346 4.898 4.550 0.004 0.000 0.281 128 Y C 1.884 177.851 175.900 0.112 0.000 1.113 128 Y CA 1.885 60.042 58.100 0.095 0.000 1.098 128 Y CB -0.319 38.219 38.460 0.129 0.000 0.996 128 Y HN 0.490 nan 8.280 nan 0.000 0.485 129 G N -0.130 108.919 108.800 0.415 0.000 2.697 129 G HA2 -0.333 3.629 3.960 0.004 0.000 0.240 129 G HA3 -0.333 3.629 3.960 0.004 0.000 0.240 129 G C 0.658 175.699 174.900 0.235 0.000 1.346 129 G CA 0.045 45.325 45.100 0.299 0.000 0.887 129 G HN 0.274 nan 8.290 nan 0.000 0.569 130 T N 0.857 115.510 114.554 0.165 0.000 2.714 130 T HA -0.117 4.235 4.350 0.004 0.000 0.268 130 T C 2.818 177.575 174.700 0.096 0.000 1.036 130 T CA 3.386 65.555 62.100 0.115 0.000 1.148 130 T CB -0.630 68.279 68.868 0.067 0.000 0.856 130 T HN 1.626 nan 8.240 nan 0.000 0.462 131 A N 1.110 123.987 122.820 0.095 0.000 1.873 131 A HA 0.162 4.484 4.320 0.004 0.000 0.215 131 A C 2.655 180.254 177.584 0.025 0.000 1.186 131 A CA 1.780 53.855 52.037 0.063 0.000 0.616 131 A CB -1.208 17.840 19.000 0.080 0.000 0.823 131 A HN 0.531 nan 8.150 nan 0.000 0.442 132 G N -1.904 106.929 108.800 0.056 0.000 2.430 132 G HA2 -0.045 3.918 3.960 0.004 0.000 0.216 132 G HA3 -0.045 3.918 3.960 0.004 0.000 0.216 132 G C 1.401 176.118 174.900 -0.305 0.000 1.146 132 G CA 0.878 45.956 45.100 -0.038 0.000 0.793 132 G HN 0.433 nan 8.290 nan 0.000 0.537 133 F N 2.314 122.004 119.950 -0.433 0.000 2.051 133 F HA -0.093 4.436 4.527 0.003 0.000 0.296 133 F C 2.868 178.459 175.800 -0.349 0.000 1.122 133 F CA 2.192 59.849 58.000 -0.572 0.000 1.201 133 F CB -0.655 38.012 39.000 -0.556 0.000 0.978 133 F HN 0.105 nan 8.300 nan 0.000 0.472 134 T N 0.904 115.364 114.554 -0.157 0.000 2.649 134 T HA -0.349 4.003 4.350 0.004 0.000 0.268 134 T C 2.113 176.665 174.700 -0.247 0.000 1.036 134 T CA 1.954 63.946 62.100 -0.180 0.000 1.157 134 T CB -1.073 67.762 68.868 -0.055 0.000 0.861 134 T HN 0.438 nan 8.240 nan 0.000 0.445 135 A N 1.308 124.000 122.820 -0.213 0.000 1.858 135 A HA 0.133 4.455 4.320 0.004 0.000 0.216 135 A C 2.647 180.075 177.584 -0.261 0.000 1.190 135 A CA 2.026 53.944 52.037 -0.198 0.000 0.617 135 A CB -1.156 17.762 19.000 -0.137 0.000 0.827 135 A HN 0.555 nan 8.150 nan 0.000 0.443 136 A N -1.025 121.572 122.820 -0.371 0.000 2.014 136 A HA 0.089 4.411 4.320 0.004 0.000 0.218 136 A C 2.043 179.370 177.584 -0.428 0.000 1.163 136 A CA 1.522 53.324 52.037 -0.392 0.000 0.652 136 A CB -0.447 18.259 19.000 -0.489 0.000 0.808 136 A HN 0.682 nan 8.150 nan 0.000 0.449 137 L N -0.290 120.581 121.223 -0.587 0.000 2.217 137 L HA -0.005 4.338 4.340 0.004 0.000 0.211 137 L C 2.310 179.040 176.870 -0.234 0.000 1.107 137 L CA 2.191 56.740 54.840 -0.485 0.000 0.783 137 L CB -0.589 41.077 42.059 -0.656 0.000 0.919 137 L HN 0.257 nan 8.230 nan 0.000 0.442 138 S N -0.900 114.667 115.700 -0.222 0.000 2.348 138 S HA -0.151 4.321 4.470 0.004 0.000 0.221 138 S C 1.957 176.482 174.600 -0.126 0.000 1.033 138 S CA 1.497 59.605 58.200 -0.153 0.000 1.010 138 S CB -0.546 62.562 63.200 -0.152 0.000 0.891 138 S HN 0.336 nan 8.310 nan 0.000 0.442 139 V N 1.507 121.341 119.914 -0.134 0.000 2.407 139 V HA -0.211 3.912 4.120 0.004 0.000 0.248 139 V C 2.273 178.339 176.094 -0.047 0.000 1.055 139 V CA 2.193 64.427 62.300 -0.109 0.000 1.049 139 V CB -0.809 30.955 31.823 -0.099 0.000 0.662 139 V HN 0.526 nan 8.190 nan 0.000 0.455 140 H N 0.415 119.397 119.070 -0.146 0.000 2.357 140 H HA -0.070 4.487 4.556 0.003 0.000 0.301 140 H C 2.467 177.739 175.328 -0.093 0.000 1.082 140 H CA 1.660 57.639 56.048 -0.115 0.000 1.342 140 H CB 0.058 29.729 29.762 -0.152 0.000 1.389 140 H HN 0.144 nan 8.280 nan 0.000 0.511 141 R N 0.069 120.544 120.500 -0.041 0.000 2.090 141 R HA -0.057 4.285 4.340 0.004 0.000 0.228 141 R C 2.583 178.823 176.300 -0.101 0.000 1.110 141 R CA 0.963 57.010 56.100 -0.088 0.000 0.973 141 R CB -0.724 29.545 30.300 -0.052 0.000 0.869 141 R HN 0.382 nan 8.270 nan 0.000 0.440 142 L N 1.051 122.217 121.223 -0.094 0.000 1.990 142 L HA -0.215 4.127 4.340 0.004 0.000 0.213 142 L C 2.322 179.144 176.870 -0.080 0.000 1.072 142 L CA 1.633 56.419 54.840 -0.090 0.000 0.755 142 L CB -0.484 41.508 42.059 -0.111 0.000 0.889 142 L HN 0.229 nan 8.230 nan 0.000 0.432 143 E N -0.508 119.641 120.200 -0.084 0.000 2.204 143 E HA -0.272 4.081 4.350 0.004 0.000 0.195 143 E C 2.111 178.643 176.600 -0.113 0.000 0.990 143 E CA 0.772 57.134 56.400 -0.064 0.000 0.821 143 E CB -0.082 29.592 29.700 -0.043 0.000 0.750 143 E HN 0.523 nan 8.360 nan 0.000 0.477 144 Q N 0.180 119.879 119.800 -0.169 0.000 2.500 144 Q HA -0.021 4.321 4.340 0.004 0.000 0.213 144 Q C 0.439 176.389 176.000 -0.083 0.000 0.974 144 Q CA 0.509 56.222 55.803 -0.149 0.000 0.918 144 Q CB 0.325 28.958 28.738 -0.175 0.000 0.980 144 Q HN 0.141 nan 8.270 nan 0.000 0.505 145 N N -1.355 117.305 118.700 -0.068 0.000 2.553 145 N HA 0.146 4.888 4.740 0.004 0.000 0.298 145 N C 0.008 175.492 175.510 -0.043 0.000 1.596 145 N CA 0.652 53.672 53.050 -0.051 0.000 0.910 145 N CB 1.696 40.154 38.487 -0.049 0.000 1.336 145 N HN 0.276 nan 8.380 nan 0.000 0.497 146 G N 0.347 109.128 108.800 -0.032 0.000 2.279 146 G HA2 -0.232 3.730 3.960 0.004 0.000 0.223 146 G HA3 -0.232 3.730 3.960 0.004 0.000 0.223 146 G C 0.128 175.034 174.900 0.010 0.000 1.015 146 G CA -0.492 44.600 45.100 -0.015 0.000 0.621 146 G HN 0.326 nan 8.290 nan 0.000 0.506 147 L N 1.677 122.908 121.223 0.013 0.000 2.578 147 L HA 0.445 4.787 4.340 0.004 0.000 0.279 147 L C 0.403 177.355 176.870 0.137 0.000 1.227 147 L CA 1.520 56.400 54.840 0.068 0.000 0.900 147 L CB 1.046 43.124 42.059 0.031 0.000 1.144 147 L HN 0.419 nan 8.230 nan 0.000 0.496 148 S N 4.757 120.573 115.700 0.194 0.000 2.533 148 S HA 0.457 4.930 4.470 0.004 0.000 0.271 148 S C -2.361 172.302 174.600 0.105 0.000 1.143 148 S CA -0.951 57.319 58.200 0.116 0.000 0.891 148 S CB 2.131 65.353 63.200 0.038 0.000 1.105 148 S HN 0.366 nan 8.310 nan 0.000 0.468 149 P HA 0.086 nan 4.420 nan 0.000 0.299 149 P C 0.238 177.474 177.300 -0.107 0.000 1.515 149 P CA 0.521 63.349 63.100 -0.453 0.000 0.770 149 P CB -0.140 31.111 31.700 -0.749 0.000 1.614 150 E N -1.774 118.423 120.200 -0.006 0.000 2.703 150 E HA 0.062 4.414 4.350 0.004 0.000 0.214 150 E C 0.708 177.331 176.600 0.037 0.000 0.944 150 E CA 0.111 56.513 56.400 0.003 0.000 1.299 150 E CB -0.135 29.555 29.700 -0.018 0.000 1.189 150 E HN 0.119 nan 8.360 nan 0.000 0.597 151 K N 1.251 121.691 120.400 0.066 0.000 2.374 151 K HA 0.353 4.675 4.320 0.004 0.000 0.196 151 K C 0.482 177.130 176.600 0.079 0.000 1.023 151 K CA 0.536 56.865 56.287 0.069 0.000 1.103 151 K CB 0.996 33.540 32.500 0.074 0.000 0.848 151 K HN 0.284 nan 8.250 nan 0.000 0.528 152 G N 0.280 109.138 108.800 0.096 0.000 2.343 152 G HA2 -0.143 3.820 3.960 0.004 0.000 0.465 152 G HA3 -0.143 3.820 3.960 0.004 0.000 0.465 152 G C -0.844 174.145 174.900 0.148 0.000 1.282 152 G CA -1.024 44.136 45.100 0.101 0.000 0.996 152 G HN 0.001 nan 8.290 nan 0.000 0.521 153 S N -1.664 114.135 115.700 0.164 0.000 2.600 153 S HA 0.579 5.051 4.470 0.004 0.000 0.265 153 S C 0.318 175.029 174.600 0.185 0.000 1.325 153 S CA -0.143 58.174 58.200 0.195 0.000 1.002 153 S CB 1.378 64.740 63.200 0.271 0.000 0.921 153 S HN 1.140 nan 8.310 nan 0.000 0.554 154 V N 2.714 122.676 119.914 0.081 0.000 2.540 154 V HA 0.392 4.515 4.120 0.004 0.000 0.302 154 V C -0.158 175.831 176.094 -0.174 0.000 1.035 154 V CA -0.712 61.560 62.300 -0.047 0.000 0.873 154 V CB 1.656 33.363 31.823 -0.194 0.000 0.992 154 V HN 0.679 nan 8.190 nan 0.000 0.428 155 L N 5.027 126.050 121.223 -0.333 0.000 2.375 155 L HA 0.645 4.987 4.340 0.004 0.000 0.271 155 L C -0.883 175.775 176.870 -0.355 0.000 1.107 155 L CA -0.189 54.312 54.840 -0.565 0.000 0.806 155 L CB 1.895 43.328 42.059 -1.044 0.000 1.146 155 L HN 0.451 nan 8.230 nan 0.000 0.447 156 V N 2.589 122.324 119.914 -0.299 0.000 2.443 156 V HA 0.270 4.393 4.120 0.004 0.000 0.293 156 V C 0.256 176.231 176.094 -0.199 0.000 1.021 156 V CA -0.671 61.498 62.300 -0.218 0.000 0.848 156 V CB 1.919 33.646 31.823 -0.160 0.000 0.998 156 V HN 0.926 nan 8.190 nan 0.000 0.424 157 T N 0.601 115.046 114.554 -0.183 0.000 2.899 157 T HA 0.583 4.935 4.350 0.004 0.000 0.284 157 T C 1.090 175.729 174.700 -0.102 0.000 1.004 157 T CA 0.295 62.307 62.100 -0.145 0.000 1.043 157 T CB 1.462 70.249 68.868 -0.135 0.000 1.013 157 T HN 1.922 nan 8.240 nan 0.000 0.518 158 G N 0.108 108.862 108.800 -0.076 0.000 2.176 158 G HA2 0.075 4.037 3.960 0.004 0.000 0.252 158 G HA3 0.075 4.037 3.960 0.004 0.000 0.252 158 G C 0.378 175.254 174.900 -0.040 0.000 1.024 158 G CA 0.091 45.155 45.100 -0.059 0.000 0.755 158 G HN 1.397 nan 8.290 nan 0.000 0.507 159 A N -0.845 121.956 122.820 -0.033 0.000 2.387 159 A HA 0.760 5.083 4.320 0.004 0.000 0.251 159 A C 2.170 179.789 177.584 0.058 0.000 1.113 159 A CA 2.107 54.142 52.037 -0.004 0.000 0.794 159 A CB -0.138 18.855 19.000 -0.010 0.000 1.069 159 A HN 2.450 nan 8.150 nan 0.000 0.506 160 T N -3.498 111.148 114.554 0.153 0.000 10.732 160 T HA -0.214 4.138 4.350 0.004 0.000 0.396 160 T C 1.277 176.025 174.700 0.080 0.000 1.605 160 T CA 2.317 64.539 62.100 0.203 0.000 2.571 160 T CB -2.330 66.606 68.868 0.113 0.000 2.779 160 T HN 2.495 nan 8.240 nan 0.000 1.025 161 G N 0.272 109.090 108.800 0.030 0.000 2.653 161 G HA2 0.511 4.473 3.960 0.004 0.000 0.265 161 G HA3 0.511 4.473 3.960 0.004 0.000 0.265 161 G C 1.324 176.243 174.900 0.031 0.000 1.237 161 G CA -0.163 44.940 45.100 0.005 0.000 0.946 161 G HN 1.046 nan 8.290 nan 0.000 0.522 162 G N -0.859 107.958 108.800 0.028 0.000 2.777 162 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 162 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 162 G C 1.704 176.624 174.900 0.033 0.000 1.295 162 G CA 2.053 47.180 45.100 0.045 0.000 0.800 162 G HN 0.566 nan 8.290 nan 0.000 0.637 163 V N 1.617 121.536 119.914 0.008 0.000 2.261 163 V HA -0.041 4.081 4.120 0.004 0.000 0.246 163 V C 3.187 179.263 176.094 -0.029 0.000 1.047 163 V CA 2.192 64.482 62.300 -0.016 0.000 1.015 163 V CB -1.415 30.385 31.823 -0.039 0.000 0.642 163 V HN 0.526 nan 8.190 nan 0.000 0.446 164 G N 0.224 109.003 108.800 -0.035 0.000 2.480 164 G HA2 -0.196 3.766 3.960 0.004 0.000 0.216 164 G HA3 -0.196 3.766 3.960 0.004 0.000 0.216 164 G C 1.677 176.556 174.900 -0.034 0.000 1.200 164 G CA 1.202 46.272 45.100 -0.049 0.000 0.782 164 G HN 0.606 nan 8.290 nan 0.000 0.554 165 G N 1.195 109.998 108.800 0.004 0.000 2.681 165 G HA2 -0.339 3.624 3.960 0.004 0.000 0.220 165 G HA3 -0.339 3.624 3.960 0.004 0.000 0.220 165 G C 1.785 176.675 174.900 -0.017 0.000 1.210 165 G CA 1.164 46.273 45.100 0.015 0.000 0.783 165 G HN 0.440 nan 8.290 nan 0.000 0.609 166 I N 1.350 121.927 120.570 0.011 0.000 2.226 166 I HA -0.189 3.983 4.170 0.004 0.000 0.245 166 I C 3.332 179.444 176.117 -0.007 0.000 1.100 166 I CA 1.006 62.322 61.300 0.027 0.000 1.374 166 I CB -0.342 37.703 38.000 0.076 0.000 1.057 166 I HN 0.297 nan 8.210 nan 0.000 0.413 167 A N 0.486 123.282 122.820 -0.041 0.000 1.933 167 A HA -0.158 4.164 4.320 0.004 0.000 0.218 167 A C 2.420 179.960 177.584 -0.074 0.000 1.175 167 A CA 1.658 53.651 52.037 -0.074 0.000 0.628 167 A CB -0.932 18.009 19.000 -0.099 0.000 0.814 167 A HN 0.248 nan 8.150 nan 0.000 0.444 168 V N 0.967 120.837 119.914 -0.073 0.000 2.255 168 V HA -0.188 3.934 4.120 0.004 0.000 0.247 168 V C 2.028 178.093 176.094 -0.050 0.000 1.051 168 V CA 1.842 64.097 62.300 -0.074 0.000 1.018 168 V CB -1.144 30.624 31.823 -0.092 0.000 0.641 168 V HN 0.792 nan 8.190 nan 0.000 0.445 172 N N 0.877 119.637 118.700 0.100 0.000 2.166 172 N HA -0.249 4.494 4.740 0.004 0.000 0.186 172 N C 1.675 177.223 175.510 0.063 0.000 1.019 172 N CA 1.724 54.823 53.050 0.083 0.000 0.856 172 N CB 0.399 38.903 38.487 0.028 0.000 0.993 172 N HN 0.255 nan 8.380 nan 0.000 0.426 173 K N 1.492 121.926 120.400 0.057 0.000 2.103 173 K HA -0.068 4.254 4.320 0.004 0.000 0.207 173 K C 1.718 178.341 176.600 0.038 0.000 1.048 173 K CA 1.238 57.550 56.287 0.042 0.000 0.930 173 K CB -0.119 32.408 32.500 0.046 0.000 0.716 173 K HN 0.067 nan 8.250 nan 0.000 0.444 174 R N -0.708 119.834 120.500 0.070 0.000 2.316 174 R HA 0.069 4.411 4.340 0.004 0.000 0.202 174 R C 1.025 177.255 176.300 -0.116 0.000 1.029 174 R CA 0.922 57.027 56.100 0.009 0.000 1.018 174 R CB -0.121 30.233 30.300 0.090 0.000 0.888 174 R HN 0.621 nan 8.270 nan 0.000 0.471 175 G N -0.036 108.723 108.800 -0.068 0.000 2.176 175 G HA2 -0.282 3.681 3.960 0.004 0.000 0.232 175 G HA3 -0.282 3.681 3.960 0.004 0.000 0.232 175 G C -0.078 174.733 174.900 -0.149 0.000 0.986 175 G CA -0.254 44.776 45.100 -0.117 0.000 0.643 175 G HN 0.307 nan 8.290 nan 0.000 0.522 176 Y N 1.713 122.008 120.300 -0.008 0.000 2.480 176 Y HA 0.325 4.877 4.550 0.004 0.000 0.338 176 Y C 0.918 176.817 175.900 -0.002 0.000 1.220 176 Y CA 0.104 58.200 58.100 -0.005 0.000 1.430 176 Y CB 0.530 38.983 38.460 -0.012 0.000 1.311 176 Y HN 0.072 nan 8.280 nan 0.000 0.575 177 D N 2.346 122.860 120.400 0.189 0.000 2.325 177 D HA 0.170 4.813 4.640 0.004 0.000 0.251 177 D C -0.863 175.507 176.300 0.117 0.000 1.196 177 D CA 0.130 54.203 54.000 0.122 0.000 0.866 177 D CB 1.289 42.145 40.800 0.094 0.000 1.101 177 D HN 0.135 nan 8.370 nan 0.000 0.476 178 V N 3.406 123.361 119.914 0.069 0.000 2.394 178 V HA 0.193 4.315 4.120 0.004 0.000 0.282 178 V C 0.422 176.518 176.094 0.004 0.000 1.031 178 V CA -0.730 61.580 62.300 0.016 0.000 0.881 178 V CB 1.976 33.791 31.823 -0.012 0.000 0.982 178 V HN 0.218 nan 8.190 nan 0.000 0.451 179 V N 4.566 124.464 119.914 -0.025 0.000 2.394 179 V HA 0.736 4.858 4.120 0.004 0.000 0.282 179 V C 0.418 176.438 176.094 -0.124 0.000 1.031 179 V CA -0.398 61.881 62.300 -0.035 0.000 0.881 179 V CB 1.600 33.440 31.823 0.028 0.000 0.982 179 V HN 0.976 nan 8.190 nan 0.000 0.451 180 A N 3.987 126.756 122.820 -0.086 0.000 2.304 180 A HA 0.818 5.141 4.320 0.004 0.000 0.323 180 A C -0.003 177.529 177.584 -0.087 0.000 1.195 180 A CA -0.374 51.603 52.037 -0.099 0.000 0.826 180 A CB 1.436 20.396 19.000 -0.066 0.000 1.184 180 A HN 0.904 nan 8.150 nan 0.000 0.496 181 S N 1.695 117.330 115.700 -0.109 0.000 2.532 181 S HA 0.905 5.377 4.470 0.004 0.000 0.301 181 S C -0.371 174.203 174.600 -0.044 0.000 1.083 181 S CA -0.032 58.124 58.200 -0.074 0.000 1.025 181 S CB 1.514 64.651 63.200 -0.105 0.000 1.056 181 S HN 1.111 nan 8.310 nan 0.000 0.494 182 T N 1.599 116.143 114.554 -0.017 0.000 2.889 182 T HA 0.505 4.857 4.350 0.004 0.000 0.315 182 T C 1.123 175.822 174.700 -0.001 0.000 1.291 182 T CA -0.421 61.675 62.100 -0.006 0.000 1.028 182 T CB 0.933 69.808 68.868 0.012 0.000 1.235 182 T HN 0.766 nan 8.240 nan 0.000 0.491 183 G N 1.337 110.135 108.800 -0.004 0.000 2.450 183 G HA2 -0.083 3.880 3.960 0.004 0.000 0.220 183 G HA3 -0.083 3.880 3.960 0.004 0.000 0.220 183 G C 0.502 175.401 174.900 -0.002 0.000 1.130 183 G CA 0.512 45.610 45.100 -0.003 0.000 0.760 183 G HN 0.929 nan 8.290 nan 0.000 0.557 184 N N -1.127 117.573 118.700 0.000 0.000 2.296 184 N HA 0.367 5.109 4.740 0.004 0.000 0.294 184 N C 0.347 175.862 175.510 0.009 0.000 1.033 184 N CA -0.816 52.234 53.050 0.001 0.000 0.839 184 N CB 2.561 41.044 38.487 -0.006 0.000 1.395 184 N HN -0.090 nan 8.380 nan 0.000 0.479 185 R N 1.248 121.753 120.500 0.008 0.000 1.411 185 R HA -0.178 4.164 4.340 0.004 0.000 0.089 185 R C 0.648 176.959 176.300 0.018 0.000 0.475 185 R CA 1.601 57.709 56.100 0.013 0.000 1.937 185 R CB -0.666 29.640 30.300 0.009 0.000 0.472 185 R HN 0.791 nan 8.270 nan 0.000 0.755 186 E N -1.965 118.243 120.200 0.014 0.000 5.374 186 E HA -0.328 4.024 4.350 0.004 0.000 0.165 186 E C 1.093 177.707 176.600 0.025 0.000 1.352 186 E CA 2.520 58.927 56.400 0.011 0.000 1.914 186 E CB -1.570 28.128 29.700 -0.003 0.000 1.913 186 E HN 0.579 nan 8.360 nan 0.000 0.282 187 A N -0.413 122.429 122.820 0.037 0.000 2.251 187 A HA 0.457 4.780 4.320 0.004 0.000 0.209 187 A C 2.202 179.867 177.584 0.134 0.000 1.187 187 A CA 1.356 53.445 52.037 0.087 0.000 0.823 187 A CB -0.174 18.878 19.000 0.087 0.000 0.846 187 A HN 0.359 nan 8.150 nan 0.000 0.486 188 A N 0.520 123.388 122.820 0.080 0.000 1.948 188 A HA -0.240 4.083 4.320 0.004 0.000 0.220 188 A C 1.760 179.391 177.584 0.078 0.000 1.177 188 A CA 1.915 53.992 52.037 0.067 0.000 0.636 188 A CB -0.423 18.603 19.000 0.043 0.000 0.815 188 A HN 0.463 nan 8.150 nan 0.000 0.449 189 D N -2.030 118.426 120.400 0.093 0.000 2.144 189 D HA -0.132 4.511 4.640 0.004 0.000 0.200 189 D C 1.661 178.022 176.300 0.101 0.000 0.978 189 D CA 1.589 55.637 54.000 0.081 0.000 0.833 189 D CB -0.259 40.584 40.800 0.072 0.000 0.961 189 D HN 0.691 nan 8.370 nan 0.000 0.470 190 Y N 1.684 121.983 120.300 -0.003 0.000 2.130 190 Y HA -0.130 4.423 4.550 0.004 0.000 0.287 190 Y C 2.304 178.201 175.900 -0.006 0.000 1.124 190 Y CA 1.156 59.254 58.100 -0.004 0.000 1.118 190 Y CB -0.624 37.833 38.460 -0.005 0.000 0.994 190 Y HN -0.168 nan 8.280 nan 0.000 0.497 191 L N 0.605 121.708 121.223 -0.200 0.000 2.030 191 L HA -0.393 3.949 4.340 0.004 0.000 0.222 191 L C 2.460 179.221 176.870 -0.181 0.000 1.082 191 L CA 2.390 57.093 54.840 -0.228 0.000 0.785 191 L CB -0.699 41.350 42.059 -0.017 0.000 0.895 191 L HN 0.281 nan 8.230 nan 0.000 0.439 192 K N -0.689 119.659 120.400 -0.086 0.000 2.147 192 K HA -0.251 4.072 4.320 0.004 0.000 0.205 192 K C 2.094 178.640 176.600 -0.091 0.000 1.049 192 K CA 1.481 57.727 56.287 -0.067 0.000 0.936 192 K CB -0.125 32.361 32.500 -0.024 0.000 0.722 192 K HN 0.316 nan 8.250 nan 0.000 0.446 193 Q N 1.216 120.946 119.800 -0.116 0.000 2.046 193 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 193 Q C 1.901 177.815 176.000 -0.144 0.000 0.975 193 Q CA 1.176 56.916 55.803 -0.104 0.000 0.836 193 Q CB -0.063 28.618 28.738 -0.096 0.000 0.896 193 Q HN 0.258 nan 8.270 nan 0.000 0.428 194 L N -0.759 120.303 121.223 -0.267 0.000 2.351 194 L HA -0.139 4.203 4.340 0.004 0.000 0.220 194 L C 1.247 178.030 176.870 -0.145 0.000 1.127 194 L CA 1.156 55.847 54.840 -0.249 0.000 0.786 194 L CB -0.397 41.416 42.059 -0.411 0.000 0.914 194 L HN 0.740 nan 8.230 nan 0.000 0.443 195 G N -1.289 107.443 108.800 -0.114 0.000 2.159 195 G HA2 -0.145 3.818 3.960 0.004 0.000 0.170 195 G HA3 -0.145 3.818 3.960 0.004 0.000 0.170 195 G C 0.298 175.170 174.900 -0.046 0.000 1.007 195 G CA -0.194 44.870 45.100 -0.059 0.000 0.672 195 G HN 0.483 nan 8.290 nan 0.000 0.507 196 A N 0.420 123.201 122.820 -0.065 0.000 2.520 196 A HA 0.656 4.979 4.320 0.004 0.000 0.245 196 A C 1.510 179.083 177.584 -0.019 0.000 1.072 196 A CA 1.304 53.315 52.037 -0.044 0.000 0.761 196 A CB 0.457 19.424 19.000 -0.055 0.000 1.004 196 A HN 0.883 nan 8.150 nan 0.000 0.499 197 S N 1.288 116.988 115.700 0.001 0.000 2.461 197 S HA 0.060 4.533 4.470 0.004 0.000 0.228 197 S C 0.385 174.998 174.600 0.021 0.000 1.005 197 S CA 1.075 59.284 58.200 0.015 0.000 0.942 197 S CB -0.099 63.121 63.200 0.032 0.000 0.776 197 S HN 0.825 nan 8.310 nan 0.000 0.514 198 E N -0.648 119.565 120.200 0.022 0.000 2.375 198 E HA 0.473 4.825 4.350 0.004 0.000 0.280 198 E C -1.781 174.832 176.600 0.022 0.000 0.972 198 E CA -0.507 55.913 56.400 0.033 0.000 0.782 198 E CB 2.315 32.051 29.700 0.061 0.000 1.229 198 E HN -0.122 nan 8.360 nan 0.000 0.439 199 V N 3.259 123.188 119.914 0.025 0.000 2.588 199 V HA 0.587 4.710 4.120 0.004 0.000 0.304 199 V C -0.220 175.892 176.094 0.030 0.000 1.042 199 V CA -0.632 61.678 62.300 0.017 0.000 0.877 199 V CB 1.226 33.059 31.823 0.018 0.000 0.996 199 V HN 0.615 nan 8.190 nan 0.000 0.425 200 I N 1.739 122.324 120.570 0.025 0.000 3.108 200 I HA 0.871 5.044 4.170 0.004 0.000 0.312 200 I C 0.294 176.426 176.117 0.026 0.000 1.095 200 I CA -0.558 60.767 61.300 0.043 0.000 1.000 200 I CB 2.519 40.569 38.000 0.082 0.000 1.229 200 I HN 0.608 nan 8.210 nan 0.000 0.454 201 S N 2.273 117.992 115.700 0.033 0.000 2.686 201 S HA 0.443 4.915 4.470 0.004 0.000 0.270 201 S C 0.996 175.610 174.600 0.024 0.000 1.194 201 S CA -0.771 57.442 58.200 0.022 0.000 0.990 201 S CB 1.180 64.393 63.200 0.021 0.000 1.029 201 S HN 0.730 nan 8.310 nan 0.000 0.560 202 R N 0.698 121.209 120.500 0.019 0.000 2.091 202 R HA -0.094 4.248 4.340 0.004 0.000 0.238 202 R C 1.971 178.301 176.300 0.051 0.000 1.136 202 R CA 1.755 57.874 56.100 0.031 0.000 0.959 202 R CB -0.866 29.448 30.300 0.025 0.000 0.856 202 R HN 0.713 nan 8.270 nan 0.000 0.437 203 E N 0.584 120.799 120.200 0.025 0.000 2.204 203 E HA -0.136 4.216 4.350 0.004 0.000 0.195 203 E C 1.453 178.084 176.600 0.053 0.000 0.990 203 E CA 0.986 57.391 56.400 0.008 0.000 0.821 203 E CB -0.183 29.506 29.700 -0.018 0.000 0.750 203 E HN 0.264 nan 8.360 nan 0.000 0.477 204 D N -0.469 119.980 120.400 0.081 0.000 2.218 204 D HA -0.099 4.543 4.640 0.004 0.000 0.204 204 D C 1.749 178.181 176.300 0.220 0.000 0.976 204 D CA 0.758 54.839 54.000 0.135 0.000 0.853 204 D CB 0.069 40.955 40.800 0.142 0.000 0.939 204 D HN 0.109 nan 8.370 nan 0.000 0.481 205 V N -0.794 119.234 119.914 0.190 0.000 2.374 205 V HA -0.084 4.038 4.120 0.004 0.000 0.241 205 V C 0.376 176.646 176.094 0.294 0.000 1.034 205 V CA 0.577 63.023 62.300 0.244 0.000 1.037 205 V CB -0.168 31.708 31.823 0.087 0.000 0.682 205 V HN 0.118 nan 8.190 nan 0.000 0.463 206 Y N 0.545 120.885 120.300 0.067 0.000 2.344 206 Y HA 0.546 5.098 4.550 0.004 0.000 0.328 206 Y C -0.383 175.538 175.900 0.036 0.000 1.067 206 Y CA -1.313 56.816 58.100 0.050 0.000 1.247 206 Y CB 1.475 39.955 38.460 0.034 0.000 1.113 206 Y HN 0.187 nan 8.280 nan 0.000 0.465 207 D N 2.400 122.685 120.400 -0.191 0.000 2.957 207 D HA 0.168 4.811 4.640 0.004 0.000 0.175 207 D C 2.065 178.217 176.300 -0.247 0.000 1.502 207 D CA 1.014 54.859 54.000 -0.258 0.000 1.524 207 D CB -0.024 40.721 40.800 -0.092 0.000 1.300 207 D HN 0.658 nan 8.370 nan 0.000 0.241 208 G N 0.249 109.005 108.800 -0.074 0.000 2.857 208 G HA2 -0.333 3.629 3.960 0.004 0.000 0.226 208 G HA3 -0.333 3.629 3.960 0.004 0.000 0.226 208 G C 0.751 175.667 174.900 0.027 0.000 1.100 208 G CA 2.795 47.889 45.100 -0.010 0.000 0.744 208 G HN 1.206 nan 8.290 nan 0.000 0.642 209 T N -3.298 111.315 114.554 0.098 0.000 0.541 209 T HA -0.214 4.139 4.350 0.004 0.000 0.774 209 T C 0.214 175.060 174.700 0.245 0.000 0.992 209 T CA 0.218 62.515 62.100 0.329 0.000 4.077 209 T CB -1.115 67.803 68.868 0.084 0.000 2.303 209 T HN 0.940 nan 8.240 nan 0.000 0.398 210 L N 1.122 122.491 121.223 0.244 0.000 2.506 210 L HA 0.440 4.782 4.340 0.004 0.000 0.281 210 L C 0.939 177.867 176.870 0.097 0.000 1.228 210 L CA 0.027 54.953 54.840 0.143 0.000 0.850 210 L CB 0.121 42.237 42.059 0.095 0.000 1.110 210 L HN 0.792 nan 8.230 nan 0.000 0.496 211 K N 0.778 121.224 120.400 0.076 0.000 2.477 211 K HA 0.514 4.837 4.320 0.004 0.000 0.255 211 K C 0.367 176.999 176.600 0.054 0.000 0.952 211 K CA -0.326 55.992 56.287 0.051 0.000 0.826 211 K CB 2.064 34.584 32.500 0.033 0.000 1.331 211 K HN 0.549 nan 8.250 nan 0.000 0.437 212 A N 3.354 126.207 122.820 0.054 0.000 1.933 212 A HA 0.056 4.378 4.320 0.004 0.000 0.218 212 A C 0.443 178.064 177.584 0.063 0.000 1.175 212 A CA 1.040 53.131 52.037 0.089 0.000 0.628 212 A CB -0.219 18.852 19.000 0.118 0.000 0.814 212 A HN 0.501 nan 8.150 nan 0.000 0.444 213 L N -0.008 121.222 121.223 0.012 0.000 2.491 213 L HA 0.314 4.656 4.340 0.004 0.000 0.267 213 L C -0.552 176.312 176.870 -0.011 0.000 0.971 213 L CA -0.520 54.323 54.840 0.005 0.000 0.857 213 L CB 2.253 44.308 42.059 -0.007 0.000 1.226 213 L HN 0.090 nan 8.230 nan 0.000 0.408 214 S N 1.051 116.745 115.700 -0.011 0.000 2.694 214 S HA 0.456 4.928 4.470 0.004 0.000 0.278 214 S C -0.191 174.378 174.600 -0.051 0.000 1.152 214 S CA -0.687 57.497 58.200 -0.027 0.000 1.010 214 S CB 1.104 64.291 63.200 -0.023 0.000 1.104 214 S HN 0.299 nan 8.310 nan 0.000 0.547 215 K N 2.040 122.396 120.400 -0.073 0.000 2.298 215 K HA 0.163 4.486 4.320 0.004 0.000 0.280 215 K C 0.000 176.513 176.600 -0.146 0.000 1.032 215 K CA 0.193 56.424 56.287 -0.094 0.000 0.958 215 K CB 0.153 32.597 32.500 -0.094 0.000 0.978 215 K HN 0.415 nan 8.250 nan 0.000 0.472 216 Q N 2.239 121.965 119.800 -0.123 0.000 2.269 216 Q HA -0.123 4.219 4.340 0.004 0.000 0.300 216 Q C 0.232 176.078 176.000 -0.256 0.000 1.070 216 Q CA 1.121 56.840 55.803 -0.139 0.000 0.957 216 Q CB 0.408 29.102 28.738 -0.074 0.000 1.131 216 Q HN 0.525 nan 8.270 nan 0.000 0.377 217 Q N 1.994 121.569 119.800 -0.375 0.000 1.985 217 Q HA 0.048 4.391 4.340 0.004 0.000 0.221 217 Q C 0.192 175.739 176.000 -0.755 0.000 0.728 217 Q CA -0.003 55.357 55.803 -0.738 0.000 0.882 217 Q CB 0.940 28.878 28.738 -1.334 0.000 1.203 217 Q HN 0.789 nan 8.270 nan 0.000 0.441 218 W N -0.421 120.869 121.300 -0.017 0.000 2.977 218 W HA 0.257 4.919 4.660 0.003 0.000 0.236 218 W C 1.208 177.715 176.519 -0.020 0.000 1.053 218 W CA 0.431 57.764 57.345 -0.020 0.000 1.375 218 W CB 0.569 30.011 29.460 -0.030 0.000 0.814 218 W HN 0.246 nan 8.180 nan 0.000 0.713 219 Q N 0.061 119.944 119.800 0.139 0.000 6.426 219 Q HA -0.156 4.186 4.340 0.004 0.000 0.311 219 Q C 0.380 176.413 176.000 0.055 0.000 1.913 219 Q CA 1.785 57.639 55.803 0.085 0.000 0.451 219 Q CB -1.689 27.108 28.738 0.100 0.000 0.192 219 Q HN 0.250 nan 8.270 nan 0.000 0.758 220 G N -0.021 108.823 108.800 0.074 0.000 2.387 220 G HA2 0.723 4.685 3.960 0.004 0.000 0.294 220 G HA3 0.723 4.685 3.960 0.004 0.000 0.294 220 G C -1.816 173.053 174.900 -0.052 0.000 1.509 220 G CA -0.015 45.079 45.100 -0.010 0.000 0.806 220 G HN 0.909 nan 8.290 nan 0.000 0.546 221 A N -0.697 122.065 122.820 -0.098 0.000 2.556 221 A HA 0.859 5.181 4.320 0.004 0.000 0.294 221 A C -1.156 176.335 177.584 -0.155 0.000 1.091 221 A CA -0.630 51.314 52.037 -0.155 0.000 0.704 221 A CB 2.020 20.922 19.000 -0.162 0.000 1.300 221 A HN 1.576 nan 8.150 nan 0.000 0.406 222 V N 1.668 121.477 119.914 -0.175 0.000 2.370 222 V HA 0.514 4.637 4.120 0.004 0.000 0.283 222 V C -0.920 175.090 176.094 -0.140 0.000 1.023 222 V CA -0.057 62.152 62.300 -0.152 0.000 0.857 222 V CB 1.275 33.003 31.823 -0.159 0.000 0.985 222 V HN 0.933 nan 8.190 nan 0.000 0.443 223 D N 5.771 126.102 120.400 -0.115 0.000 2.402 223 D HA 0.459 5.101 4.640 0.004 0.000 0.252 223 D C -2.221 174.029 176.300 -0.084 0.000 1.294 223 D CA -1.476 52.461 54.000 -0.105 0.000 0.948 223 D CB 2.752 43.492 40.800 -0.101 0.000 1.202 223 D HN 0.160 nan 8.370 nan 0.000 0.561 224 P HA -0.072 nan 4.420 nan 0.000 0.223 224 P C 0.919 178.176 177.300 -0.072 0.000 1.151 224 P CA 0.505 63.561 63.100 -0.073 0.000 0.787 224 P CB 0.452 32.105 31.700 -0.078 0.000 0.788 225 V N -2.657 117.214 119.914 -0.072 0.000 2.627 225 V HA 0.342 4.464 4.120 0.004 0.000 0.239 225 V C 1.599 177.660 176.094 -0.054 0.000 1.077 225 V CA 1.078 63.340 62.300 -0.065 0.000 1.103 225 V CB -1.370 30.416 31.823 -0.061 0.000 0.802 225 V HN 0.289 nan 8.190 nan 0.000 0.482 226 G N 0.111 108.876 108.800 -0.058 0.000 2.509 226 G HA2 0.071 4.033 3.960 0.004 0.000 0.259 226 G HA3 0.071 4.033 3.960 0.004 0.000 0.259 226 G C 0.744 175.608 174.900 -0.059 0.000 1.169 226 G CA -0.222 44.848 45.100 -0.050 0.000 0.953 226 G HN 1.588 nan 8.290 nan 0.000 0.563 227 G N -0.112 108.660 108.800 -0.047 0.000 2.477 227 G HA2 -0.276 3.687 3.960 0.004 0.000 0.857 227 G HA3 -0.276 3.687 3.960 0.004 0.000 0.857 227 G C 1.226 176.052 174.900 -0.123 0.000 1.399 227 G CA 1.906 46.971 45.100 -0.059 0.000 0.897 227 G HN 1.541 nan 8.290 nan 0.000 0.509 228 K N 0.102 120.397 120.400 -0.175 0.000 2.362 228 K HA -0.101 4.221 4.320 0.004 0.000 0.200 228 K C 2.501 178.692 176.600 -0.681 0.000 1.046 228 K CA 1.323 57.388 56.287 -0.370 0.000 0.952 228 K CB -0.088 32.188 32.500 -0.372 0.000 0.753 228 K HN 0.633 nan 8.250 nan 0.000 0.466 229 Q N 1.326 120.831 119.800 -0.490 0.000 2.170 229 Q HA -0.158 4.184 4.340 0.004 0.000 0.203 229 Q C 2.150 178.021 176.000 -0.215 0.000 0.976 229 Q CA 0.971 56.546 55.803 -0.379 0.000 0.858 229 Q CB 0.015 28.709 28.738 -0.073 0.000 0.907 229 Q HN 0.309 nan 8.270 nan 0.000 0.433 230 L N 0.004 121.131 121.223 -0.161 0.000 2.095 230 L HA 0.093 4.435 4.340 0.004 0.000 0.204 230 L C 2.173 178.989 176.870 -0.091 0.000 1.080 230 L CA 1.977 56.758 54.840 -0.098 0.000 0.759 230 L CB -0.926 41.089 42.059 -0.072 0.000 0.914 230 L HN 0.140 nan 8.230 nan 0.000 0.439 231 A N -0.544 122.204 122.820 -0.121 0.000 1.884 231 A HA -0.318 4.005 4.320 0.004 0.000 0.219 231 A C 2.535 180.070 177.584 -0.082 0.000 1.197 231 A CA 2.511 54.493 52.037 -0.091 0.000 0.637 231 A CB -1.504 17.432 19.000 -0.106 0.000 0.827 231 A HN 0.608 nan 8.150 nan 0.000 0.450 232 S N -0.587 115.015 115.700 -0.163 0.000 2.359 232 S HA -0.202 4.270 4.470 0.004 0.000 0.222 232 S C 2.047 176.675 174.600 0.045 0.000 1.038 232 S CA 1.829 60.008 58.200 -0.034 0.000 1.051 232 S CB -0.633 62.573 63.200 0.011 0.000 0.944 232 S HN 0.839 nan 8.310 nan 0.000 0.433 233 L N 1.132 122.385 121.223 0.050 0.000 2.131 233 L HA 0.026 4.368 4.340 0.004 0.000 0.210 233 L C 2.195 179.124 176.870 0.098 0.000 1.092 233 L CA 1.513 56.440 54.840 0.145 0.000 0.759 233 L CB -0.496 41.601 42.059 0.063 0.000 0.903 233 L HN 0.367 nan 8.230 nan 0.000 0.435 234 L N 0.411 121.637 121.223 0.005 0.000 2.021 234 L HA -0.260 4.082 4.340 0.004 0.000 0.215 234 L C 2.761 179.596 176.870 -0.059 0.000 1.074 234 L CA 1.970 56.773 54.840 -0.062 0.000 0.760 234 L CB -0.767 41.239 42.059 -0.087 0.000 0.889 234 L HN 0.688 nan 8.230 nan 0.000 0.433 235 S N -1.146 114.547 115.700 -0.012 0.000 2.595 235 S HA -0.102 4.370 4.470 0.004 0.000 0.235 235 S C 1.209 175.808 174.600 -0.002 0.000 0.974 235 S CA 0.503 58.701 58.200 -0.003 0.000 0.942 235 S CB -0.232 62.983 63.200 0.024 0.000 0.766 235 S HN 0.422 nan 8.310 nan 0.000 0.536 236 K N 0.839 121.256 120.400 0.028 0.000 2.514 236 K HA 0.358 4.680 4.320 0.004 0.000 0.207 236 K C -0.783 175.817 176.600 -0.000 0.000 1.035 236 K CA -0.308 55.969 56.287 -0.017 0.000 1.113 236 K CB 0.483 32.968 32.500 -0.025 0.000 0.846 236 K HN 0.332 nan 8.250 nan 0.000 0.491 237 I N 1.989 122.565 120.570 0.010 0.000 2.359 237 I HA 0.162 4.334 4.170 0.004 0.000 0.294 237 I C 0.814 176.924 176.117 -0.011 0.000 0.987 237 I CA -0.612 60.701 61.300 0.022 0.000 1.225 237 I CB 1.130 39.116 38.000 -0.023 0.000 1.366 237 I HN 0.160 nan 8.210 nan 0.000 0.466 238 Q N 3.011 122.815 119.800 0.008 0.000 2.540 238 Q HA -0.061 4.281 4.340 0.004 0.000 0.256 238 Q C -0.609 175.409 176.000 0.030 0.000 1.084 238 Q CA 0.016 55.834 55.803 0.024 0.000 0.956 238 Q CB 0.384 29.146 28.738 0.040 0.000 1.303 238 Q HN 0.424 nan 8.270 nan 0.000 0.509 239 Y N 0.351 120.639 120.300 -0.019 0.000 2.852 239 Y HA -0.003 4.549 4.550 0.003 0.000 0.343 239 Y C 1.132 177.028 175.900 -0.008 0.000 1.280 239 Y CA 1.843 59.935 58.100 -0.013 0.000 1.604 239 Y CB -0.374 38.081 38.460 -0.009 0.000 1.216 239 Y HN 0.857 nan 8.280 nan 0.000 0.541 240 G N 3.426 111.840 108.800 -0.643 0.000 2.143 240 G HA2 -0.219 3.743 3.960 0.004 0.000 0.249 240 G HA3 -0.219 3.743 3.960 0.004 0.000 0.249 240 G C 0.477 175.255 174.900 -0.202 0.000 0.981 240 G CA 0.099 44.920 45.100 -0.464 0.000 0.665 240 G HN 1.214 nan 8.290 nan 0.000 0.528 241 G N -1.150 107.561 108.800 -0.148 0.000 2.537 241 G HA2 0.731 4.693 3.960 0.004 0.000 0.297 241 G HA3 0.731 4.693 3.960 0.004 0.000 0.297 241 G C -0.207 174.638 174.900 -0.092 0.000 1.310 241 G CA 0.500 45.551 45.100 -0.083 0.000 1.027 241 G HN 1.027 nan 8.290 nan 0.000 0.505 242 S N -2.378 113.280 115.700 -0.070 0.000 2.579 242 S HA 0.638 5.110 4.470 0.004 0.000 0.272 242 S C -1.130 173.428 174.600 -0.069 0.000 1.141 242 S CA -0.448 57.709 58.200 -0.071 0.000 0.843 242 S CB 1.903 65.064 63.200 -0.064 0.000 1.122 242 S HN 0.607 nan 8.310 nan 0.000 0.468 243 V N 1.729 121.604 119.914 -0.065 0.000 2.709 243 V HA 0.864 4.986 4.120 0.004 0.000 0.308 243 V C -0.307 175.752 176.094 -0.058 0.000 1.062 243 V CA -0.831 61.428 62.300 -0.068 0.000 0.901 243 V CB 1.598 33.383 31.823 -0.063 0.000 1.003 243 V HN 1.008 nan 8.190 nan 0.000 0.425 244 A N 3.975 126.750 122.820 -0.075 0.000 2.267 244 A HA 0.829 5.151 4.320 0.004 0.000 0.315 244 A C -0.449 177.093 177.584 -0.069 0.000 1.297 244 A CA -0.535 51.460 52.037 -0.070 0.000 0.865 244 A CB 0.929 19.876 19.000 -0.089 0.000 1.165 244 A HN 1.051 nan 8.150 nan 0.000 0.513 245 V N 1.722 121.606 119.914 -0.050 0.000 2.716 245 V HA 0.781 4.903 4.120 0.004 0.000 0.304 245 V C 0.727 176.793 176.094 -0.047 0.000 1.053 245 V CA 0.177 62.447 62.300 -0.050 0.000 0.984 245 V CB 1.214 33.016 31.823 -0.035 0.000 1.021 245 V HN 1.124 nan 8.190 nan 0.000 0.467 246 S N 0.602 116.273 115.700 -0.048 0.000 2.692 246 S HA 0.446 4.918 4.470 0.004 0.000 0.269 246 S C 0.743 175.328 174.600 -0.026 0.000 1.080 246 S CA 0.301 58.477 58.200 -0.040 0.000 1.058 246 S CB 0.294 63.463 63.200 -0.052 0.000 0.982 246 S HN 1.328 nan 8.310 nan 0.000 0.534 247 G N 1.415 110.196 108.800 -0.032 0.000 2.932 247 G HA2 0.593 4.556 3.960 0.004 0.000 0.283 247 G HA3 0.593 4.556 3.960 0.004 0.000 0.283 247 G C -0.054 174.832 174.900 -0.024 0.000 1.336 247 G CA -0.275 44.811 45.100 -0.023 0.000 1.056 247 G HN 0.607 nan 8.290 nan 0.000 0.522 248 L N -2.669 118.543 121.223 -0.018 0.000 3.360 248 L HA 0.368 4.710 4.340 0.004 0.000 0.303 248 L C 0.559 177.417 176.870 -0.020 0.000 1.218 248 L CA -0.353 54.481 54.840 -0.010 0.000 1.059 248 L CB -1.225 40.843 42.059 0.015 0.000 1.468 248 L HN 0.288 nan 8.230 nan 0.000 0.614 249 T N 2.808 117.328 114.554 -0.055 0.000 2.718 249 T HA 0.306 4.658 4.350 0.004 0.000 0.265 249 T C 1.394 176.071 174.700 -0.038 0.000 1.014 249 T CA 1.813 63.869 62.100 -0.074 0.000 1.172 249 T CB -0.263 68.532 68.868 -0.121 0.000 1.007 249 T HN 0.955 nan 8.240 nan 0.000 0.500 250 G N 2.269 111.058 108.800 -0.019 0.000 2.198 250 G HA2 0.153 4.115 3.960 0.004 0.000 0.260 250 G HA3 0.153 4.115 3.960 0.004 0.000 0.260 250 G C 0.513 175.414 174.900 0.001 0.000 1.025 250 G CA 0.062 45.164 45.100 0.003 0.000 0.769 250 G HN 1.827 nan 8.290 nan 0.000 0.507 251 G N -2.786 106.013 108.800 -0.002 0.000 2.528 251 G HA2 0.486 4.448 3.960 0.004 0.000 0.681 251 G HA3 0.486 4.448 3.960 0.004 0.000 0.681 251 G C 0.791 175.688 174.900 -0.004 0.000 1.340 251 G CA 0.678 45.780 45.100 0.003 0.000 0.855 251 G HN 1.620 nan 8.290 nan 0.000 0.649 252 G N -0.483 108.319 108.800 0.003 0.000 2.712 252 G HA2 0.357 4.319 3.960 0.004 0.000 0.212 252 G HA3 0.357 4.319 3.960 0.004 0.000 0.212 252 G C 0.447 175.344 174.900 -0.005 0.000 1.142 252 G CA 0.887 45.988 45.100 0.001 0.000 0.789 252 G HN 0.712 nan 8.290 nan 0.000 0.535 253 E N -0.132 120.064 120.200 -0.006 0.000 2.175 253 E HA 0.478 4.830 4.350 0.004 0.000 0.278 253 E C -1.104 175.483 176.600 -0.021 0.000 0.969 253 E CA -0.551 55.844 56.400 -0.009 0.000 0.796 253 E CB 2.682 32.381 29.700 -0.003 0.000 1.104 253 E HN -0.088 nan 8.360 nan 0.000 0.395 254 V N 4.771 124.674 119.914 -0.019 0.000 2.304 254 V HA 0.228 4.350 4.120 0.004 0.000 0.278 254 V C -2.071 174.014 176.094 -0.015 0.000 1.018 254 V CA -1.667 60.617 62.300 -0.027 0.000 0.814 254 V CB 0.859 32.673 31.823 -0.015 0.000 1.021 254 V HN 0.623 nan 8.190 nan 0.000 0.440 255 P HA 0.326 nan 4.420 nan 0.000 0.249 255 P C 0.065 177.374 177.300 0.015 0.000 1.737 255 P CA 0.268 63.367 63.100 -0.002 0.000 1.128 255 P CB 0.491 32.192 31.700 0.001 0.000 1.942 256 A N 2.626 125.465 122.820 0.032 0.000 2.246 256 A HA 0.686 5.008 4.320 0.004 0.000 0.291 256 A C 0.552 178.185 177.584 0.082 0.000 1.103 256 A CA -0.210 51.874 52.037 0.078 0.000 0.844 256 A CB 0.310 19.399 19.000 0.149 0.000 1.136 256 A HN 0.440 nan 8.150 nan 0.000 0.500 257 T N -2.874 111.757 114.554 0.128 0.000 2.908 257 T HA 0.404 4.756 4.350 0.004 0.000 0.290 257 T C 0.483 175.257 174.700 0.123 0.000 1.034 257 T CA -0.063 62.101 62.100 0.108 0.000 1.010 257 T CB 1.295 70.299 68.868 0.225 0.000 1.068 257 T HN 0.916 nan 8.240 nan 0.000 0.481 258 V N 1.857 121.719 119.914 -0.086 0.000 3.026 258 V HA -0.038 4.084 4.120 0.004 0.000 0.265 258 V C 1.273 177.361 176.094 -0.009 0.000 1.121 258 V CA 1.451 63.686 62.300 -0.107 0.000 1.142 258 V CB -1.340 30.272 31.823 -0.352 0.000 0.730 258 V HN 0.925 nan 8.190 nan 0.000 0.503 259 Y N 0.707 121.105 120.300 0.165 0.000 2.269 259 Y HA 0.080 4.633 4.550 0.004 0.000 0.294 259 Y C 0.135 176.075 175.900 0.066 0.000 1.120 259 Y CA 1.000 59.160 58.100 0.099 0.000 1.159 259 Y CB -1.916 36.578 38.460 0.057 0.000 1.024 259 Y HN 0.368 nan 8.280 nan 0.000 0.532 260 P HA -0.178 nan 4.420 nan 0.000 0.216 260 P C 1.158 178.377 177.300 -0.134 0.000 1.150 260 P CA 1.695 64.751 63.100 -0.073 0.000 0.837 260 P CB -0.268 31.287 31.700 -0.241 0.000 0.786 261 F N 0.117 120.066 119.950 -0.001 0.000 2.113 261 F HA -0.072 4.457 4.527 0.003 0.000 0.297 261 F C 2.414 178.203 175.800 -0.019 0.000 1.103 261 F CA 1.114 59.097 58.000 -0.029 0.000 1.248 261 F CB -1.253 37.718 39.000 -0.047 0.000 0.999 261 F HN -0.149 nan 8.300 nan 0.000 0.475 262 I N -2.444 118.244 120.570 0.197 0.000 3.030 262 I HA 0.001 4.173 4.170 0.004 0.000 0.270 262 I C 1.646 177.841 176.117 0.131 0.000 1.211 262 I CA 1.210 62.583 61.300 0.122 0.000 1.479 262 I CB -0.281 37.755 38.000 0.061 0.000 1.105 262 I HN 0.110 nan 8.210 nan 0.000 0.447 263 L N 0.348 121.663 121.223 0.155 0.000 2.316 263 L HA 0.232 4.574 4.340 0.004 0.000 0.207 263 L C 2.289 179.271 176.870 0.186 0.000 1.070 263 L CA 0.499 55.441 54.840 0.170 0.000 0.820 263 L CB -0.080 42.090 42.059 0.186 0.000 0.992 263 L HN 0.084 nan 8.230 nan 0.000 0.466 264 R N -0.292 120.278 120.500 0.117 0.000 2.397 264 R HA 0.206 4.548 4.340 0.004 0.000 0.241 264 R C 0.946 177.131 176.300 -0.192 0.000 0.914 264 R CA 0.522 56.670 56.100 0.080 0.000 1.071 264 R CB 0.773 31.098 30.300 0.040 0.000 1.116 264 R HN 0.334 nan 8.270 nan 0.000 0.524 265 G N 1.699 110.426 108.800 -0.121 0.000 2.160 265 G HA2 -0.275 3.687 3.960 0.004 0.000 0.251 265 G HA3 -0.275 3.687 3.960 0.004 0.000 0.251 265 G C 0.227 175.007 174.900 -0.200 0.000 1.008 265 G CA 0.445 45.421 45.100 -0.206 0.000 0.724 265 G HN 0.294 nan 8.290 nan 0.000 0.514 266 V N -0.709 119.091 119.914 -0.191 0.000 2.953 266 V HA 0.886 5.008 4.120 0.004 0.000 0.304 266 V C 0.421 176.453 176.094 -0.104 0.000 1.073 266 V CA 0.447 62.613 62.300 -0.223 0.000 1.064 266 V CB 1.777 33.420 31.823 -0.300 0.000 1.047 266 V HN 1.481 nan 8.190 nan 0.000 0.478 267 S N 4.654 120.316 115.700 -0.064 0.000 2.568 267 S HA 0.814 5.287 4.470 0.004 0.000 0.293 267 S C -0.915 173.725 174.600 0.066 0.000 1.089 267 S CA -0.806 57.444 58.200 0.084 0.000 0.945 267 S CB 1.653 64.879 63.200 0.044 0.000 1.077 267 S HN 1.567 nan 8.310 nan 0.000 0.485 268 L N 1.926 123.257 121.223 0.180 0.000 2.349 268 L HA 0.683 5.026 4.340 0.004 0.000 0.278 268 L C -1.764 175.141 176.870 0.058 0.000 0.996 268 L CA -0.706 54.199 54.840 0.109 0.000 0.825 268 L CB 1.007 43.188 42.059 0.204 0.000 1.243 268 L HN 0.801 nan 8.230 nan 0.000 0.412 269 L N 4.893 126.121 121.223 0.010 0.000 2.313 269 L HA 0.709 5.051 4.340 0.004 0.000 0.283 269 L C 0.860 177.720 176.870 -0.016 0.000 1.013 269 L CA -0.800 54.036 54.840 -0.007 0.000 0.816 269 L CB 1.566 43.611 42.059 -0.024 0.000 1.236 269 L HN 0.780 nan 8.230 nan 0.000 0.419 270 G N 4.027 112.819 108.800 -0.014 0.000 2.334 270 G HA2 0.394 4.356 3.960 0.004 0.000 0.261 270 G HA3 0.394 4.356 3.960 0.004 0.000 0.261 270 G C -0.151 174.734 174.900 -0.025 0.000 1.257 270 G CA -0.342 44.747 45.100 -0.018 0.000 0.935 270 G HN 0.351 nan 8.290 nan 0.000 0.480 271 I N 2.913 123.463 120.570 -0.035 0.000 2.310 271 I HA 0.194 4.367 4.170 0.004 0.000 0.287 271 I C -0.091 176.010 176.117 -0.027 0.000 1.073 271 I CA -1.627 59.646 61.300 -0.045 0.000 1.216 271 I CB 0.652 38.608 38.000 -0.075 0.000 1.415 271 I HN 0.395 nan 8.210 nan 0.000 0.480 272 D N 3.207 123.601 120.400 -0.011 0.000 2.225 272 D HA 0.279 4.922 4.640 0.004 0.000 0.248 272 D C 1.106 177.409 176.300 0.006 0.000 1.096 272 D CA -0.115 53.884 54.000 -0.001 0.000 0.863 272 D CB 1.441 42.252 40.800 0.018 0.000 1.156 272 D HN 0.469 nan 8.370 nan 0.000 0.450 273 S N 1.922 117.622 115.700 -0.001 0.000 2.483 273 S HA -0.042 4.431 4.470 0.004 0.000 0.221 273 S C 1.823 176.319 174.600 -0.173 0.000 1.030 273 S CA 0.317 58.556 58.200 0.065 0.000 0.925 273 S CB -0.238 63.034 63.200 0.120 0.000 0.795 273 S HN 0.332 nan 8.310 nan 0.000 0.511 274 V N 0.264 120.029 119.914 -0.248 0.000 2.250 274 V HA -0.167 3.956 4.120 0.004 0.000 0.250 274 V C 1.572 177.106 176.094 -0.933 0.000 1.060 274 V CA 1.901 63.867 62.300 -0.556 0.000 1.030 274 V CB -0.877 30.674 31.823 -0.453 0.000 0.643 274 V HN 0.671 nan 8.190 nan 0.000 0.445 275 Y N -1.475 118.569 120.300 -0.425 0.000 2.719 275 Y HA 0.390 4.942 4.550 0.003 0.000 0.251 275 Y C 0.921 176.659 175.900 -0.269 0.000 1.159 275 Y CA -1.240 56.580 58.100 -0.466 0.000 1.166 275 Y CB 0.474 38.804 38.460 -0.216 0.000 1.219 275 Y HN 0.315 nan 8.280 nan 0.000 0.551 276 C N 4.031 123.273 119.300 -0.097 0.000 2.657 276 C HA 0.325 4.787 4.460 0.004 0.000 0.420 276 C C -1.636 173.398 174.990 0.074 0.000 1.323 276 C CA -1.300 57.740 59.018 0.037 0.000 1.894 276 C CB 0.281 28.092 27.740 0.118 0.000 2.681 276 C HN 0.282 nan 8.230 nan 0.000 0.613 280 V N 1.918 121.905 119.914 0.122 0.000 2.407 280 V HA 0.016 4.138 4.120 0.004 0.000 0.245 280 V C 2.575 178.741 176.094 0.120 0.000 1.041 280 V CA 1.891 64.242 62.300 0.086 0.000 1.040 280 V CB -0.339 31.538 31.823 0.090 0.000 0.671 280 V HN 0.171 nan 8.190 nan 0.000 0.455 281 R N 0.661 121.299 120.500 0.229 0.000 2.112 281 R HA -0.249 4.094 4.340 0.004 0.000 0.242 281 R C 2.241 178.763 176.300 0.369 0.000 1.137 281 R CA 2.180 58.497 56.100 0.361 0.000 0.944 281 R CB -0.495 29.954 30.300 0.249 0.000 0.857 281 R HN 0.483 nan 8.270 nan 0.000 0.435 282 A N 0.209 123.191 122.820 0.269 0.000 1.929 282 A HA 0.008 4.330 4.320 0.004 0.000 0.216 282 A C 2.320 180.018 177.584 0.190 0.000 1.176 282 A CA 1.380 53.572 52.037 0.258 0.000 0.628 282 A CB -0.646 18.460 19.000 0.178 0.000 0.816 282 A HN 0.561 nan 8.150 nan 0.000 0.444 283 A N -0.423 122.461 122.820 0.106 0.000 1.940 283 A HA -0.029 4.294 4.320 0.004 0.000 0.219 283 A C 2.202 179.751 177.584 -0.059 0.000 1.176 283 A CA 1.852 53.906 52.037 0.029 0.000 0.631 283 A CB -0.860 18.139 19.000 -0.003 0.000 0.814 283 A HN 0.375 nan 8.150 nan 0.000 0.446 284 V N -2.397 117.450 119.914 -0.113 0.000 2.358 284 V HA -0.264 3.858 4.120 0.004 0.000 0.246 284 V C 2.209 178.224 176.094 -0.133 0.000 1.047 284 V CA 1.662 63.796 62.300 -0.276 0.000 1.035 284 V CB -1.009 30.539 31.823 -0.458 0.000 0.658 284 V HN 0.795 nan 8.190 nan 0.000 0.452 285 W N 0.133 121.468 121.300 0.058 0.000 2.392 285 W HA -0.141 4.521 4.660 0.003 0.000 0.279 285 W C 2.490 179.013 176.519 0.007 0.000 1.225 285 W CA 1.279 58.649 57.345 0.041 0.000 1.233 285 W CB -0.100 29.404 29.460 0.074 0.000 1.122 285 W HN 0.186 nan 8.180 nan 0.000 0.561 286 E N 0.030 120.354 120.200 0.205 0.000 2.106 286 E HA -0.066 4.286 4.350 0.004 0.000 0.192 286 E C 1.177 177.826 176.600 0.081 0.000 0.984 286 E CA 0.790 57.271 56.400 0.134 0.000 0.806 286 E CB -0.055 29.702 29.700 0.094 0.000 0.750 286 E HN 0.073 nan 8.360 nan 0.000 0.458 290 S N 1.000 116.752 115.700 0.087 0.000 4.228 290 S HA 0.532 5.005 4.470 0.004 0.000 0.207 290 S C 0.662 175.294 174.600 0.053 0.000 1.152 290 S CA 0.660 58.898 58.200 0.063 0.000 1.645 290 S CB -0.590 62.642 63.200 0.054 0.000 1.307 290 S HN 0.032 nan 8.310 nan 0.000 0.761 291 D N 1.143 121.568 120.400 0.042 0.000 6.539 291 D HA -0.228 4.414 4.640 0.004 0.000 0.328 291 D C 1.134 177.458 176.300 0.040 0.000 1.918 291 D CA 2.719 56.741 54.000 0.037 0.000 0.853 291 D CB -0.772 40.051 40.800 0.037 0.000 0.502 291 D HN 0.519 nan 8.370 nan 0.000 1.020 292 L N -1.168 120.077 121.223 0.038 0.000 2.766 292 L HA 0.175 4.518 4.340 0.004 0.000 0.242 292 L C 0.775 177.692 176.870 0.079 0.000 1.136 292 L CA -0.328 54.533 54.840 0.035 0.000 0.933 292 L CB 0.175 42.220 42.059 -0.024 0.000 1.241 292 L HN -0.105 nan 8.230 nan 0.000 0.522 293 K N 3.985 124.449 120.400 0.107 0.000 2.361 293 K HA 0.092 4.414 4.320 0.004 0.000 0.283 293 K C -2.138 174.519 176.600 0.096 0.000 1.078 293 K CA -1.403 54.976 56.287 0.152 0.000 1.041 293 K CB 0.508 33.090 32.500 0.136 0.000 0.932 293 K HN -0.094 nan 8.250 nan 0.000 0.462 294 P HA 0.021 nan 4.420 nan 0.000 0.276 294 P C -0.370 176.944 177.300 0.022 0.000 1.230 294 P CA -0.240 62.890 63.100 0.050 0.000 0.776 294 P CB 1.027 32.756 31.700 0.048 0.000 0.888 295 D N 2.346 122.753 120.400 0.011 0.000 2.158 295 D HA -0.197 4.445 4.640 0.004 0.000 0.197 295 D C 1.512 177.805 176.300 -0.012 0.000 0.995 295 D CA 1.831 55.831 54.000 0.000 0.000 0.846 295 D CB -0.021 40.778 40.800 -0.001 0.000 0.941 295 D HN 0.483 nan 8.370 nan 0.000 0.456 296 Q N 0.488 120.276 119.800 -0.020 0.000 1.596 296 Q HA 0.078 4.420 4.340 0.004 0.000 0.476 296 Q C 1.970 177.945 176.000 -0.042 0.000 0.959 296 Q CA 0.364 56.149 55.803 -0.030 0.000 0.901 296 Q CB -0.182 28.529 28.738 -0.044 0.000 0.932 296 Q HN 0.195 nan 8.270 nan 0.000 0.389 297 L N -2.351 118.841 121.223 -0.053 0.000 2.848 297 L HA -0.373 3.969 4.340 0.004 0.000 0.400 297 L C 1.416 178.223 176.870 -0.105 0.000 2.308 297 L CA 1.496 56.276 54.840 -0.100 0.000 2.916 297 L CB -1.434 40.551 42.059 -0.123 0.000 1.824 297 L HN 0.432 nan 8.230 nan 0.000 0.807 298 L N 0.218 121.396 121.223 -0.076 0.000 2.201 298 L HA -0.153 4.189 4.340 0.004 0.000 0.212 298 L C 2.082 178.947 176.870 -0.008 0.000 1.105 298 L CA 1.809 56.618 54.840 -0.051 0.000 0.775 298 L CB -0.649 41.383 42.059 -0.045 0.000 0.913 298 L HN 0.456 nan 8.230 nan 0.000 0.440 299 T N 0.154 114.710 114.554 0.002 0.000 2.969 299 T HA -0.202 4.150 4.350 0.004 0.000 0.271 299 T C 1.636 176.399 174.700 0.106 0.000 1.127 299 T CA 1.097 63.224 62.100 0.046 0.000 1.102 299 T CB -0.194 68.678 68.868 0.006 0.000 0.855 299 T HN 0.328 nan 8.240 nan 0.000 0.536 300 I N 1.049 121.656 120.570 0.062 0.000 3.883 300 I HA 0.162 4.334 4.170 0.004 0.000 0.326 300 I C -0.328 175.852 176.117 0.106 0.000 1.283 300 I CA 0.088 61.460 61.300 0.120 0.000 1.161 300 I CB 0.431 38.471 38.000 0.067 0.000 1.012 300 I HN -0.080 nan 8.210 nan 0.000 0.421 301 V N 1.947 121.899 119.914 0.064 0.000 2.334 301 V HA 0.059 4.181 4.120 0.004 0.000 0.267 301 V C 0.734 176.850 176.094 0.036 0.000 1.040 301 V CA -0.120 62.200 62.300 0.033 0.000 0.866 301 V CB 1.181 33.009 31.823 0.007 0.000 1.019 301 V HN 0.235 nan 8.190 nan 0.000 0.468 302 D N 4.374 124.792 120.400 0.029 0.000 2.084 302 D HA -0.029 4.613 4.640 0.004 0.000 0.196 302 D C 1.120 177.425 176.300 0.007 0.000 0.985 302 D CA 1.545 55.548 54.000 0.005 0.000 0.826 302 D CB 0.421 41.214 40.800 -0.011 0.000 0.978 302 D HN 0.575 nan 8.370 nan 0.000 0.456 303 R N -1.361 119.150 120.500 0.018 0.000 2.829 303 R HA 0.332 4.674 4.340 0.004 0.000 0.267 303 R C -1.420 174.903 176.300 0.039 0.000 1.051 303 R CA -0.716 55.399 56.100 0.025 0.000 0.927 303 R CB 1.189 31.501 30.300 0.020 0.000 1.292 303 R HN -0.095 nan 8.270 nan 0.000 0.445 304 E N 0.590 120.818 120.200 0.047 0.000 2.244 304 E HA 0.604 4.957 4.350 0.004 0.000 0.266 304 E C -1.633 175.004 176.600 0.062 0.000 0.914 304 E CA -0.815 55.627 56.400 0.071 0.000 0.794 304 E CB 2.438 32.188 29.700 0.084 0.000 1.210 304 E HN 0.204 nan 8.360 nan 0.000 0.414 305 V N 1.243 121.197 119.914 0.067 0.000 3.077 305 V HA 0.219 4.341 4.120 0.004 0.000 0.299 305 V C -0.347 175.771 176.094 0.041 0.000 1.276 305 V CA -0.459 61.870 62.300 0.047 0.000 0.993 305 V CB 2.420 34.270 31.823 0.045 0.000 1.076 305 V HN 0.709 nan 8.190 nan 0.000 0.434 306 S N 2.044 117.761 115.700 0.029 0.000 2.694 306 S HA 0.474 4.946 4.470 0.004 0.000 0.278 306 S C 0.832 175.448 174.600 0.026 0.000 1.152 306 S CA -0.496 57.716 58.200 0.020 0.000 1.010 306 S CB 1.135 64.341 63.200 0.010 0.000 1.104 306 S HN 0.746 nan 8.310 nan 0.000 0.547 307 L N 1.383 122.620 121.223 0.023 0.000 2.141 307 L HA -0.052 4.290 4.340 0.004 0.000 0.209 307 L C 2.026 178.918 176.870 0.038 0.000 1.094 307 L CA 1.804 56.665 54.840 0.034 0.000 0.763 307 L CB -0.996 41.087 42.059 0.040 0.000 0.908 307 L HN 0.709 nan 8.230 nan 0.000 0.437 308 E N 0.279 120.500 120.200 0.034 0.000 2.072 308 E HA -0.215 4.137 4.350 0.004 0.000 0.190 308 E C 1.494 178.114 176.600 0.033 0.000 0.982 308 E CA 0.933 57.354 56.400 0.036 0.000 0.803 308 E CB -0.429 29.290 29.700 0.032 0.000 0.755 308 E HN 0.610 nan 8.360 nan 0.000 0.453 309 E N 1.340 121.557 120.200 0.029 0.000 2.512 309 E HA -0.027 4.325 4.350 0.004 0.000 0.195 309 E C 1.629 178.246 176.600 0.028 0.000 1.083 309 E CA 0.810 57.226 56.400 0.027 0.000 0.873 309 E CB -0.281 29.434 29.700 0.025 0.000 0.897 309 E HN 0.395 nan 8.360 nan 0.000 0.514 310 T N -1.096 113.476 114.554 0.031 0.000 2.737 310 T HA -0.094 4.258 4.350 0.004 0.000 0.265 310 T C -0.844 173.869 174.700 0.022 0.000 1.038 310 T CA 0.568 62.687 62.100 0.030 0.000 1.144 310 T CB -1.423 67.466 68.868 0.035 0.000 0.866 310 T HN 0.017 nan 8.240 nan 0.000 0.434 311 P HA -0.094 nan 4.420 nan 0.000 0.216 311 P C 1.888 179.188 177.300 0.001 0.000 1.154 311 P CA 1.638 64.738 63.100 -0.000 0.000 0.865 311 P CB -0.740 30.960 31.700 0.000 0.000 0.789 312 G N 0.221 109.027 108.800 0.011 0.000 2.604 312 G HA2 -0.307 3.656 3.960 0.004 0.000 0.216 312 G HA3 -0.307 3.656 3.960 0.004 0.000 0.216 312 G C 1.707 176.616 174.900 0.014 0.000 1.265 312 G CA 1.440 46.547 45.100 0.012 0.000 0.804 312 G HN 0.327 nan 8.290 nan 0.000 0.579 313 A N 0.477 123.309 122.820 0.020 0.000 1.940 313 A HA -0.107 4.215 4.320 0.004 0.000 0.221 313 A C 2.415 180.013 177.584 0.025 0.000 1.190 313 A CA 1.792 53.845 52.037 0.025 0.000 0.647 313 A CB -0.578 18.440 19.000 0.031 0.000 0.821 313 A HN 0.396 nan 8.150 nan 0.000 0.457 314 L N -1.717 119.515 121.223 0.016 0.000 2.549 314 L HA -0.140 4.202 4.340 0.004 0.000 0.229 314 L C 2.947 179.818 176.870 0.002 0.000 1.158 314 L CA 1.300 56.144 54.840 0.006 0.000 0.842 314 L CB -0.592 41.463 42.059 -0.006 0.000 0.952 314 L HN 0.641 nan 8.230 nan 0.000 0.452 315 K N -0.512 119.893 120.400 0.008 0.000 2.262 315 K HA -0.035 4.287 4.320 0.004 0.000 0.200 315 K C 1.574 178.189 176.600 0.025 0.000 1.058 315 K CA 0.792 57.084 56.287 0.009 0.000 0.974 315 K CB -0.540 31.961 32.500 0.002 0.000 0.910 315 K HN 0.262 nan 8.250 nan 0.000 0.484 316 D N 0.724 121.140 120.400 0.027 0.000 2.123 316 D HA -0.155 4.487 4.640 0.004 0.000 0.196 316 D C 1.858 178.193 176.300 0.058 0.000 0.992 316 D CA 1.646 55.667 54.000 0.035 0.000 0.833 316 D CB -0.139 40.677 40.800 0.027 0.000 0.954 316 D HN 0.291 nan 8.370 nan 0.000 0.455 317 I N 1.392 122.005 120.570 0.071 0.000 2.185 317 I HA -0.253 3.920 4.170 0.004 0.000 0.246 317 I C 1.905 178.145 176.117 0.204 0.000 1.088 317 I CA 1.178 62.550 61.300 0.120 0.000 1.347 317 I CB -0.323 37.745 38.000 0.115 0.000 1.041 317 I HN -0.043 nan 8.210 nan 0.000 0.415 318 L N -0.075 121.255 121.223 0.178 0.000 1.941 318 L HA -0.128 4.214 4.340 0.004 0.000 0.231 318 L C 0.763 177.762 176.870 0.214 0.000 1.087 318 L CA 0.544 55.551 54.840 0.278 0.000 1.668 318 L CB -1.071 41.062 42.059 0.124 0.000 1.374 318 L HN 0.246 nan 8.230 nan 0.000 0.780 319 Q N 2.068 121.947 119.800 0.131 0.000 2.575 319 Q HA -0.115 4.227 4.340 0.004 0.000 0.277 319 Q C -0.039 175.991 176.000 0.050 0.000 1.334 319 Q CA 0.482 56.330 55.803 0.074 0.000 0.972 319 Q CB -1.818 26.950 28.738 0.050 0.000 1.473 319 Q HN 0.355 nan 8.270 nan 0.000 0.505 320 N N 1.020 119.744 118.700 0.039 0.000 1.763 320 N HA -0.257 4.485 4.740 0.004 0.000 0.337 320 N C 0.441 175.955 175.510 0.006 0.000 1.240 320 N CA 1.309 54.366 53.050 0.012 0.000 0.785 320 N CB 0.195 38.668 38.487 -0.023 0.000 1.003 320 N HN 0.808 nan 8.380 nan 0.000 0.508 321 R N 3.178 123.680 120.500 0.002 0.000 3.080 321 R HA 0.121 4.463 4.340 0.004 0.000 0.058 321 R C 0.826 177.116 176.300 -0.016 0.000 0.799 321 R CA 0.268 56.365 56.100 -0.005 0.000 2.610 321 R CB -0.667 29.636 30.300 0.006 0.000 1.404 321 R HN 0.551 nan 8.270 nan 0.000 0.489 322 I N 3.553 124.121 120.570 -0.003 0.000 2.845 322 I HA -0.045 4.127 4.170 0.004 0.000 0.290 322 I C 0.386 176.480 176.117 -0.038 0.000 1.202 322 I CA 0.731 62.025 61.300 -0.010 0.000 1.406 322 I CB 1.024 39.035 38.000 0.019 0.000 1.383 322 I HN 0.613 nan 8.210 nan 0.000 0.549 323 Q N 6.567 126.319 119.800 -0.080 0.000 2.430 323 Q HA 0.489 4.831 4.340 0.004 0.000 0.245 323 Q C 0.282 176.223 176.000 -0.097 0.000 1.021 323 Q CA 0.346 56.062 55.803 -0.146 0.000 0.867 323 Q CB 0.917 29.479 28.738 -0.293 0.000 1.210 323 Q HN 0.901 nan 8.270 nan 0.000 0.487 324 G N 2.995 111.801 108.800 0.010 0.000 2.955 324 G HA2 -0.169 3.794 3.960 0.004 0.000 0.230 324 G HA3 -0.169 3.794 3.960 0.004 0.000 0.230 324 G C -0.824 174.119 174.900 0.071 0.000 1.587 324 G CA -0.410 44.747 45.100 0.096 0.000 1.216 324 G HN 0.608 nan 8.290 nan 0.000 0.527 325 R N -0.872 119.664 120.500 0.059 0.000 2.643 325 R HA 0.571 4.913 4.340 0.004 0.000 0.269 325 R C -1.741 174.588 176.300 0.048 0.000 1.037 325 R CA -0.527 55.607 56.100 0.057 0.000 0.894 325 R CB 2.385 32.723 30.300 0.063 0.000 1.238 325 R HN 0.561 nan 8.270 nan 0.000 0.459 326 V N 4.993 124.940 119.914 0.054 0.000 2.378 326 V HA 0.443 4.565 4.120 0.004 0.000 0.288 326 V C 0.111 176.244 176.094 0.065 0.000 1.016 326 V CA -0.560 61.772 62.300 0.053 0.000 0.840 326 V CB 1.590 33.442 31.823 0.048 0.000 0.994 326 V HN 0.586 nan 8.190 nan 0.000 0.431 327 I N 5.675 126.285 120.570 0.067 0.000 2.321 327 I HA 0.385 4.557 4.170 0.004 0.000 0.291 327 I C -0.396 175.797 176.117 0.126 0.000 0.998 327 I CA -0.435 60.922 61.300 0.093 0.000 1.227 327 I CB 1.822 39.864 38.000 0.069 0.000 1.368 327 I HN 0.313 nan 8.210 nan 0.000 0.466 328 V N 7.267 127.270 119.914 0.147 0.000 2.439 328 V HA 0.327 4.449 4.120 0.004 0.000 0.282 328 V C 0.033 176.220 176.094 0.155 0.000 1.039 328 V CA -0.688 61.686 62.300 0.123 0.000 0.913 328 V CB 1.464 33.338 31.823 0.085 0.000 0.983 328 V HN 0.614 nan 8.190 nan 0.000 0.460 329 K N 3.969 124.396 120.400 0.046 0.000 2.244 329 K HA 0.722 5.045 4.320 0.004 0.000 0.260 329 K C -1.195 175.298 176.600 -0.179 0.000 0.951 329 K CA -0.615 55.574 56.287 -0.163 0.000 0.826 329 K CB 1.368 33.800 32.500 -0.113 0.000 1.108 329 K HN 0.534 nan 8.250 nan 0.000 0.433 330 L N 0.000 121.049 121.223 -0.290 0.000 2.949 330 L HA 0.000 4.342 4.340 0.004 0.000 0.249 330 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 330 L CB 0.000 41.949 42.059 -0.183 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502