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_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 0.000 174.548 174.600 -0.087 0.000 1.055 2 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 T N 2.725 117.212 114.554 -0.110 0.000 2.928 3 T HA 0.623 4.976 4.350 0.004 0.000 0.284 3 T C 0.476 175.109 174.700 -0.111 0.000 1.008 3 T CA -0.846 61.201 62.100 -0.089 0.000 1.057 3 T CB 0.531 69.370 68.868 -0.049 0.000 1.018 3 T HN 0.385 nan 8.240 nan 0.000 0.493 4 L N 0.968 122.116 121.223 -0.125 0.000 2.467 4 L HA 0.648 4.990 4.340 0.004 0.000 0.270 4 L C -0.275 176.537 176.870 -0.096 0.000 1.205 4 L CA -0.361 54.342 54.840 -0.228 0.000 0.828 4 L CB -0.783 41.159 42.059 -0.195 0.000 1.101 4 L HN 0.616 nan 8.230 nan 0.000 0.479 5 F N -1.711 118.227 119.950 -0.019 0.000 2.629 5 F HA 0.692 5.221 4.527 0.004 0.000 0.316 5 F C -0.346 175.481 175.800 0.045 0.000 1.081 5 F CA -1.281 56.747 58.000 0.048 0.000 0.954 5 F CB 0.923 40.010 39.000 0.144 0.000 1.337 5 F HN 0.458 nan 8.300 nan 0.000 0.474 6 Q N 1.274 121.286 119.800 0.354 0.000 2.293 6 Q HA 0.696 5.039 4.340 0.004 0.000 0.251 6 Q C -0.730 175.458 176.000 0.312 0.000 0.930 6 Q CA -0.332 55.607 55.803 0.226 0.000 0.893 6 Q CB 1.729 30.543 28.738 0.126 0.000 1.215 6 Q HN 0.988 nan 8.270 nan 0.000 0.425 7 A N 2.337 125.286 122.820 0.214 0.000 2.547 7 A HA 0.453 4.775 4.320 0.004 0.000 0.297 7 A C -1.594 176.059 177.584 0.114 0.000 1.056 7 A CA -0.700 51.459 52.037 0.204 0.000 0.688 7 A CB 1.192 20.387 19.000 0.325 0.000 1.282 7 A HN 0.556 nan 8.150 nan 0.000 0.400 8 L N 1.615 122.890 121.223 0.087 0.000 2.312 8 L HA 0.452 4.795 4.340 0.004 0.000 0.287 8 L C 0.188 177.107 176.870 0.081 0.000 1.091 8 L CA 0.470 55.348 54.840 0.064 0.000 0.846 8 L CB 0.552 42.636 42.059 0.042 0.000 1.219 8 L HN 0.739 nan 8.230 nan 0.000 0.439 9 Q N 3.868 123.724 119.800 0.094 0.000 2.316 9 Q HA 0.742 5.084 4.340 0.004 0.000 0.264 9 Q C -1.011 175.061 176.000 0.120 0.000 0.987 9 Q CA -0.783 55.081 55.803 0.102 0.000 0.852 9 Q CB 1.851 30.649 28.738 0.099 0.000 1.287 9 Q HN 0.812 nan 8.270 nan 0.000 0.448 10 A N 3.550 126.452 122.820 0.137 0.000 2.293 10 A HA 0.617 4.939 4.320 0.004 0.000 0.302 10 A C -0.994 176.729 177.584 0.231 0.000 1.119 10 A CA -0.403 51.755 52.037 0.201 0.000 0.823 10 A CB 0.701 19.875 19.000 0.289 0.000 1.097 10 A HN 0.820 nan 8.150 nan 0.000 0.491 11 E N 1.011 121.326 120.200 0.192 0.000 2.335 11 E HA 0.320 4.673 4.350 0.004 0.000 0.280 11 E C -0.345 176.236 176.600 -0.032 0.000 0.918 11 E CA -0.826 55.652 56.400 0.130 0.000 0.765 11 E CB 1.773 31.517 29.700 0.073 0.000 1.218 11 E HN 0.534 nan 8.360 nan 0.000 0.425 12 K N 1.638 121.976 120.400 -0.104 0.000 2.005 12 K HA -0.015 4.307 4.320 0.004 0.000 0.206 12 K C -0.146 176.372 176.600 -0.138 0.000 1.044 12 K CA 0.876 57.001 56.287 -0.270 0.000 0.942 12 K CB -0.098 32.236 32.500 -0.278 0.000 0.727 12 K HN 0.663 nan 8.250 nan 0.000 0.439 13 N N 0.748 119.406 118.700 -0.070 0.000 2.537 13 N HA -0.276 4.466 4.740 0.004 0.000 0.286 13 N C 0.128 175.604 175.510 -0.057 0.000 1.245 13 N CA 0.674 53.694 53.050 -0.050 0.000 0.704 13 N CB -1.049 37.410 38.487 -0.046 0.000 0.910 13 N HN 0.593 nan 8.380 nan 0.000 0.542 14 A N 1.971 124.764 122.820 -0.045 0.000 4.785 14 A HA -0.300 4.022 4.320 0.004 0.000 0.313 14 A C 0.354 177.904 177.584 -0.057 0.000 1.980 14 A CA 1.748 53.760 52.037 -0.042 0.000 0.726 14 A CB -1.224 17.755 19.000 -0.035 0.000 1.312 14 A HN 0.559 nan 8.150 nan 0.000 0.384 15 D N 1.142 121.505 120.400 -0.063 0.000 2.837 15 D HA 0.419 5.061 4.640 0.004 0.000 0.340 15 D C -1.331 174.921 176.300 -0.080 0.000 1.451 15 D CA 0.790 54.749 54.000 -0.068 0.000 0.798 15 D CB 0.447 41.220 40.800 -0.044 0.000 1.169 15 D HN 0.697 nan 8.370 nan 0.000 0.449 16 D N -0.361 119.976 120.400 -0.105 0.000 2.354 16 D HA 0.083 4.725 4.640 0.004 0.000 0.230 16 D C 0.356 176.575 176.300 -0.135 0.000 1.361 16 D CA -0.728 53.210 54.000 -0.104 0.000 0.992 16 D CB 0.481 41.239 40.800 -0.068 0.000 1.409 16 D HN -0.133 nan 8.370 nan 0.000 0.573 17 V N 0.680 120.484 119.914 -0.184 0.000 2.694 17 V HA 0.252 4.374 4.120 0.004 0.000 0.306 17 V C 1.181 177.226 176.094 -0.082 0.000 1.054 17 V CA 0.509 62.685 62.300 -0.207 0.000 1.161 17 V CB 1.129 32.810 31.823 -0.235 0.000 0.916 17 V HN 0.617 nan 8.190 nan 0.000 0.490 18 S N 3.058 118.732 115.700 -0.044 0.000 2.370 18 S HA 0.165 4.637 4.470 0.004 0.000 0.214 18 S C 0.603 175.246 174.600 0.071 0.000 1.033 18 S CA 0.762 58.961 58.200 -0.002 0.000 0.941 18 S CB -0.265 62.921 63.200 -0.023 0.000 0.886 18 S HN 1.785 nan 8.310 nan 0.000 0.521 19 V N 2.876 122.854 119.914 0.107 0.000 4.056 19 V HA -0.138 3.985 4.120 0.004 0.000 0.459 19 V C -0.758 175.458 176.094 0.203 0.000 0.682 19 V CA 0.898 63.279 62.300 0.136 0.000 1.872 19 V CB -2.083 29.802 31.823 0.103 0.000 2.268 19 V HN 0.794 nan 8.190 nan 0.000 0.494 20 H N 2.164 121.257 119.070 0.037 0.000 2.930 20 H HA 0.666 5.224 4.556 0.004 0.000 0.371 20 H C -0.526 174.823 175.328 0.035 0.000 1.169 20 H CA -0.349 55.716 56.048 0.029 0.000 1.157 20 H CB 2.085 31.859 29.762 0.021 0.000 1.789 20 H HN 0.433 nan 8.280 nan 0.000 0.547 21 V N 4.871 124.697 119.914 -0.146 0.000 2.421 21 V HA 0.181 4.303 4.120 0.004 0.000 0.271 21 V C 0.144 176.248 176.094 0.017 0.000 1.031 21 V CA 0.344 62.611 62.300 -0.056 0.000 1.032 21 V CB -0.088 31.674 31.823 -0.101 0.000 1.009 21 V HN 0.578 nan 8.190 nan 0.000 0.477 22 K N 2.576 123.009 120.400 0.055 0.000 2.400 22 K HA 0.576 4.898 4.320 0.004 0.000 0.246 22 K C -0.465 176.148 176.600 0.023 0.000 0.995 22 K CA -0.834 55.484 56.287 0.051 0.000 0.840 22 K CB 2.168 34.705 32.500 0.061 0.000 1.293 22 K HN 0.510 nan 8.250 nan 0.000 0.445 23 T N 2.192 116.735 114.554 -0.018 0.000 2.727 23 T HA 0.418 4.770 4.350 0.004 0.000 0.298 23 T C -0.045 174.546 174.700 -0.183 0.000 0.942 23 T CA -0.306 61.743 62.100 -0.086 0.000 0.997 23 T CB -0.149 68.675 68.868 -0.073 0.000 0.917 23 T HN 0.277 nan 8.240 nan 0.000 0.487 24 I N 1.985 122.329 120.570 -0.376 0.000 2.509 24 I HA 0.390 4.562 4.170 0.004 0.000 0.293 24 I C 0.581 176.054 176.117 -1.074 0.000 1.020 24 I CA -0.800 60.184 61.300 -0.526 0.000 1.088 24 I CB 2.095 39.929 38.000 -0.277 0.000 1.267 24 I HN 0.488 nan 8.210 nan 0.000 0.430 25 S N 2.345 117.684 115.700 -0.602 0.000 2.645 25 S HA 0.192 4.665 4.470 0.004 0.000 0.266 25 S C 1.208 175.628 174.600 -0.301 0.000 1.258 25 S CA -0.282 57.628 58.200 -0.484 0.000 0.990 25 S CB 1.125 64.191 63.200 -0.224 0.000 0.967 25 S HN 0.697 nan 8.310 nan 0.000 0.556 26 T N 2.449 116.970 114.554 -0.056 0.000 2.915 26 T HA -0.032 4.320 4.350 0.004 0.000 0.269 26 T C 1.431 176.175 174.700 0.074 0.000 1.071 26 T CA 1.267 63.463 62.100 0.159 0.000 1.132 26 T CB -0.260 68.631 68.868 0.038 0.000 0.878 26 T HN 0.677 nan 8.240 nan 0.000 0.479 27 E N 1.065 121.267 120.200 0.004 0.000 2.204 27 E HA -0.125 4.227 4.350 0.004 0.000 0.194 27 E C 1.692 178.299 176.600 0.012 0.000 0.989 27 E CA 0.869 57.269 56.400 0.000 0.000 0.824 27 E CB -0.049 29.638 29.700 -0.022 0.000 0.756 27 E HN 0.431 nan 8.360 nan 0.000 0.477 28 D N 0.584 120.992 120.400 0.012 0.000 2.224 28 D HA -0.039 4.603 4.640 0.004 0.000 0.205 28 D C 0.678 177.015 176.300 0.062 0.000 0.965 28 D CA 0.512 54.526 54.000 0.024 0.000 0.852 28 D CB 0.015 40.816 40.800 0.001 0.000 0.947 28 D HN 0.127 nan 8.370 nan 0.000 0.494 29 L N 2.701 123.987 121.223 0.105 0.000 2.456 29 L HA 0.109 4.451 4.340 0.004 0.000 0.272 29 L C -1.813 175.090 176.870 0.055 0.000 1.189 29 L CA -1.478 53.425 54.840 0.105 0.000 0.846 29 L CB -0.152 41.989 42.059 0.137 0.000 1.111 29 L HN -0.128 nan 8.230 nan 0.000 0.475 30 P HA -0.061 nan 4.420 nan 0.000 0.264 30 P C -0.088 177.213 177.300 0.002 0.000 1.183 30 P CA -0.068 63.042 63.100 0.017 0.000 0.763 30 P CB 0.783 32.490 31.700 0.012 0.000 0.807 31 K N 2.641 123.038 120.400 -0.005 0.000 2.228 31 K HA -0.100 4.223 4.320 0.004 0.000 0.202 31 K C 1.257 177.840 176.600 -0.029 0.000 1.051 31 K CA 1.278 57.558 56.287 -0.012 0.000 0.960 31 K CB -0.211 32.283 32.500 -0.009 0.000 0.743 31 K HN 0.532 nan 8.250 nan 0.000 0.458 32 D N -0.297 120.078 120.400 -0.042 0.000 2.178 32 D HA -0.092 4.551 4.640 0.004 0.000 0.202 32 D C 1.053 177.295 176.300 -0.097 0.000 0.974 32 D CA 0.590 54.550 54.000 -0.067 0.000 0.841 32 D CB -0.570 40.183 40.800 -0.078 0.000 0.953 32 D HN 0.092 nan 8.370 nan 0.000 0.478 33 G N 0.105 108.844 108.800 -0.102 0.000 2.580 33 G HA2 0.422 4.384 3.960 0.004 0.000 0.278 33 G HA3 0.422 4.384 3.960 0.004 0.000 0.278 33 G C -0.413 174.430 174.900 -0.095 0.000 1.212 33 G CA -0.561 44.458 45.100 -0.134 0.000 0.939 33 G HN 0.076 nan 8.290 nan 0.000 0.513 34 V N 0.490 120.335 119.914 -0.115 0.000 2.509 34 V HA 0.233 4.355 4.120 0.004 0.000 0.284 34 V C 0.201 176.247 176.094 -0.080 0.000 1.047 34 V CA -0.645 61.601 62.300 -0.090 0.000 0.952 34 V CB 1.298 33.045 31.823 -0.127 0.000 0.988 34 V HN 0.564 nan 8.190 nan 0.000 0.469 35 L N 6.358 127.557 121.223 -0.040 0.000 2.319 35 L HA 0.502 4.845 4.340 0.004 0.000 0.280 35 L C -0.545 176.309 176.870 -0.027 0.000 1.099 35 L CA 0.694 55.529 54.840 -0.008 0.000 0.828 35 L CB 0.409 42.491 42.059 0.039 0.000 1.150 35 L HN 0.525 nan 8.230 nan 0.000 0.442 36 I N 5.059 125.597 120.570 -0.053 0.000 2.478 36 I HA 0.286 4.458 4.170 0.004 0.000 0.287 36 I C -0.293 175.703 176.117 -0.203 0.000 1.042 36 I CA -0.496 60.734 61.300 -0.117 0.000 1.067 36 I CB 1.731 39.638 38.000 -0.155 0.000 1.233 36 I HN 0.460 nan 8.210 nan 0.000 0.431 37 K N 6.090 126.299 120.400 -0.318 0.000 2.294 37 K HA 0.304 4.626 4.320 0.004 0.000 0.288 37 K C -0.755 175.592 176.600 -0.422 0.000 1.072 37 K CA -0.261 55.616 56.287 -0.683 0.000 0.960 37 K CB 0.303 32.365 32.500 -0.730 0.000 1.043 37 K HN 0.430 nan 8.250 nan 0.000 0.455 38 V N 3.801 123.488 119.914 -0.378 0.000 2.521 38 V HA 0.128 4.250 4.120 0.004 0.000 0.286 38 V C 0.502 176.479 176.094 -0.195 0.000 1.034 38 V CA -0.298 61.867 62.300 -0.225 0.000 1.045 38 V CB 0.773 32.491 31.823 -0.174 0.000 0.974 38 V HN 0.827 nan 8.190 nan 0.000 0.480 39 A N 4.471 127.223 122.820 -0.113 0.000 2.312 39 A HA 0.808 5.130 4.320 0.004 0.000 0.326 39 A C -0.555 177.060 177.584 0.052 0.000 1.172 39 A CA -0.335 51.646 52.037 -0.093 0.000 0.821 39 A CB 0.270 19.264 19.000 -0.010 0.000 1.166 39 A HN 0.920 nan 8.150 nan 0.000 0.493 40 Y N 0.159 120.428 120.300 -0.052 0.000 2.928 40 Y HA -0.310 4.242 4.550 0.004 0.000 0.464 40 Y C 1.528 177.415 175.900 -0.022 0.000 1.218 40 Y CA 1.068 59.151 58.100 -0.028 0.000 2.424 40 Y CB -1.395 37.057 38.460 -0.014 0.000 1.255 40 Y HN 1.243 nan 8.280 nan 0.000 0.636 41 S N -0.085 115.745 115.700 0.218 0.000 2.607 41 S HA 0.713 5.185 4.470 0.004 0.000 0.272 41 S C 0.709 175.355 174.600 0.075 0.000 1.166 41 S CA 0.036 58.306 58.200 0.118 0.000 1.021 41 S CB 1.461 64.731 63.200 0.116 0.000 1.113 41 S HN 1.885 nan 8.310 nan 0.000 0.531 42 G N -0.523 108.314 108.800 0.062 0.000 4.820 42 G HA2 0.197 4.159 3.960 0.004 0.000 0.223 42 G HA3 0.197 4.159 3.960 0.004 0.000 0.223 42 G C -0.553 174.372 174.900 0.042 0.000 1.029 42 G CA -0.641 44.488 45.100 0.048 0.000 1.144 42 G HN 0.589 nan 8.290 nan 0.000 0.618 43 I N 1.057 121.656 120.570 0.048 0.000 2.331 43 I HA 0.479 4.651 4.170 0.004 0.000 0.292 43 I C 0.050 176.199 176.117 0.054 0.000 0.998 43 I CA -0.532 60.794 61.300 0.043 0.000 1.267 43 I CB 1.790 39.813 38.000 0.040 0.000 1.386 43 I HN 0.174 nan 8.210 nan 0.000 0.476 44 N N 2.319 121.051 118.700 0.053 0.000 3.020 44 N HA 0.190 4.932 4.740 0.004 0.000 0.248 44 N C 0.051 175.619 175.510 0.097 0.000 1.480 44 N CA -0.624 52.475 53.050 0.082 0.000 0.874 44 N CB 1.164 39.698 38.487 0.078 0.000 1.433 44 N HN 0.412 nan 8.380 nan 0.000 0.530 45 Y N 0.951 121.258 120.300 0.011 0.000 2.274 45 Y HA -0.025 4.527 4.550 0.004 0.000 0.290 45 Y C 2.080 177.985 175.900 0.009 0.000 1.145 45 Y CA 1.797 59.903 58.100 0.010 0.000 1.203 45 Y CB 0.204 38.667 38.460 0.006 0.000 0.984 45 Y HN 0.500 nan 8.280 nan 0.000 0.533 46 K N -0.086 120.390 120.400 0.128 0.000 2.148 46 K HA -0.158 4.165 4.320 0.004 0.000 0.204 46 K C 1.314 177.905 176.600 -0.016 0.000 1.050 46 K CA 1.639 57.957 56.287 0.053 0.000 0.942 46 K CB -0.065 32.467 32.500 0.054 0.000 0.724 46 K HN 0.351 nan 8.250 nan 0.000 0.446 47 D N -0.457 119.935 120.400 -0.013 0.000 2.224 47 D HA -0.072 4.570 4.640 0.004 0.000 0.205 47 D C 1.761 178.039 176.300 -0.038 0.000 0.965 47 D CA 1.037 55.027 54.000 -0.017 0.000 0.852 47 D CB -0.099 40.702 40.800 0.001 0.000 0.947 47 D HN 0.410 nan 8.370 nan 0.000 0.494 48 G N 1.154 109.899 108.800 -0.092 0.000 2.418 48 G HA2 -0.179 3.783 3.960 0.004 0.000 0.217 48 G HA3 -0.179 3.783 3.960 0.004 0.000 0.217 48 G C 1.770 176.598 174.900 -0.120 0.000 1.158 48 G CA 0.175 45.197 45.100 -0.129 0.000 0.771 48 G HN 0.230 nan 8.290 nan 0.000 0.545 49 L N 0.671 121.799 121.223 -0.157 0.000 2.201 49 L HA 0.056 4.398 4.340 0.004 0.000 0.212 49 L C 3.252 180.126 176.870 0.006 0.000 1.105 49 L CA 0.732 55.523 54.840 -0.083 0.000 0.775 49 L CB -0.210 41.800 42.059 -0.082 0.000 0.913 49 L HN 0.296 nan 8.230 nan 0.000 0.440 50 A N -0.105 122.716 122.820 0.001 0.000 2.066 50 A HA 0.001 4.324 4.320 0.004 0.000 0.218 50 A C 2.072 179.725 177.584 0.115 0.000 1.157 50 A CA 1.388 53.439 52.037 0.024 0.000 0.670 50 A CB -0.594 18.392 19.000 -0.023 0.000 0.804 50 A HN 0.416 nan 8.150 nan 0.000 0.453 51 G N -1.163 107.688 108.800 0.085 0.000 3.393 51 G HA2 0.335 4.297 3.960 0.004 0.000 0.255 51 G HA3 0.335 4.297 3.960 0.004 0.000 0.255 51 G C 0.283 175.227 174.900 0.074 0.000 1.097 51 G CA -0.018 45.147 45.100 0.108 0.000 0.780 51 G HN 0.398 nan 8.290 nan 0.000 0.540 52 K N 0.718 121.157 120.400 0.065 0.000 2.324 52 K HA 0.681 5.003 4.320 0.004 0.000 0.253 52 K C -0.354 176.266 176.600 0.033 0.000 0.932 52 K CA -0.829 55.471 56.287 0.021 0.000 0.799 52 K CB 1.930 34.421 32.500 -0.016 0.000 1.154 52 K HN -0.009 nan 8.250 nan 0.000 0.425 53 A N 2.070 124.879 122.820 -0.018 0.000 2.450 53 A HA 0.511 4.833 4.320 0.004 0.000 0.255 53 A C 1.033 178.615 177.584 -0.004 0.000 1.096 53 A CA 0.845 52.858 52.037 -0.040 0.000 0.778 53 A CB -0.153 18.794 19.000 -0.087 0.000 1.031 53 A HN 1.094 nan 8.150 nan 0.000 0.494 54 G N 1.793 110.604 108.800 0.019 0.000 2.308 54 G HA2 -0.070 3.892 3.960 0.004 0.000 0.221 54 G HA3 -0.070 3.892 3.960 0.004 0.000 0.221 54 G C 0.936 175.860 174.900 0.041 0.000 1.032 54 G CA 0.237 45.352 45.100 0.026 0.000 0.623 54 G HN 1.979 nan 8.290 nan 0.000 0.506 55 G N 0.899 109.727 108.800 0.047 0.000 2.588 55 G HA2 0.380 4.342 3.960 0.004 0.000 0.297 55 G HA3 0.380 4.342 3.960 0.004 0.000 0.297 55 G C 0.155 175.095 174.900 0.067 0.000 0.874 55 G CA 0.519 45.647 45.100 0.046 0.000 1.607 55 G HN 0.570 nan 8.290 nan 0.000 0.486 56 N N 2.505 121.240 118.700 0.059 0.000 2.416 56 N HA 0.132 4.874 4.740 0.004 0.000 0.291 56 N C 0.869 176.406 175.510 0.045 0.000 1.257 56 N CA 0.112 53.198 53.050 0.060 0.000 1.043 56 N CB 0.014 38.530 38.487 0.049 0.000 1.441 56 N HN 0.484 nan 8.380 nan 0.000 0.490 57 I N 0.839 121.431 120.570 0.038 0.000 4.317 57 I HA 0.079 4.251 4.170 0.004 0.000 0.289 57 I C -0.377 175.719 176.117 -0.034 0.000 1.164 57 I CA 0.033 61.337 61.300 0.006 0.000 1.312 57 I CB 0.501 38.501 38.000 -0.001 0.000 1.569 57 I HN 0.057 nan 8.210 nan 0.000 0.450 58 V N 2.625 122.486 119.914 -0.087 0.000 2.364 58 V HA 0.236 4.358 4.120 0.004 0.000 0.272 58 V C 0.677 176.685 176.094 -0.143 0.000 1.036 58 V CA -0.176 61.974 62.300 -0.249 0.000 0.880 58 V CB 1.187 32.594 31.823 -0.693 0.000 0.991 58 V HN 0.236 nan 8.190 nan 0.000 0.460 59 R N 2.323 122.777 120.500 -0.076 0.000 2.041 59 R HA 0.153 4.495 4.340 0.004 0.000 0.221 59 R C 0.420 176.748 176.300 0.046 0.000 1.196 59 R CA 0.646 56.758 56.100 0.019 0.000 0.969 59 R CB 0.013 30.327 30.300 0.023 0.000 0.858 59 R HN 0.724 nan 8.270 nan 0.000 0.444 60 E N 0.527 120.728 120.200 0.001 0.000 2.180 60 E HA 0.015 4.367 4.350 0.004 0.000 0.283 60 E C -0.468 176.127 176.600 -0.009 0.000 1.061 60 E CA 0.012 56.431 56.400 0.032 0.000 0.861 60 E CB 0.610 30.325 29.700 0.024 0.000 1.056 60 E HN 0.290 nan 8.360 nan 0.000 0.407 61 Y N 2.884 123.198 120.300 0.024 0.000 2.482 61 Y HA 0.056 4.608 4.550 0.004 0.000 0.270 61 Y C -1.254 174.661 175.900 0.026 0.000 1.152 61 Y CA -0.773 57.341 58.100 0.023 0.000 1.292 61 Y CB 0.428 38.899 38.460 0.018 0.000 1.070 61 Y HN 0.461 nan 8.280 nan 0.000 0.528 62 P HA 0.013 nan 4.420 nan 0.000 0.249 62 P C -0.634 176.703 177.300 0.062 0.000 1.737 62 P CA 0.906 64.065 63.100 0.099 0.000 1.128 62 P CB 0.104 31.848 31.700 0.072 0.000 1.942 63 L N 3.724 124.982 121.223 0.058 0.000 2.455 63 L HA 0.479 4.821 4.340 0.004 0.000 0.264 63 L C -0.679 176.215 176.870 0.039 0.000 0.968 63 L CA -1.204 53.646 54.840 0.016 0.000 0.827 63 L CB 2.777 44.788 42.059 -0.079 0.000 1.317 63 L HN 0.038 nan 8.230 nan 0.000 0.407 64 I N 4.895 125.493 120.570 0.047 0.000 2.337 64 I HA 0.218 4.390 4.170 0.004 0.000 0.291 64 I C 0.328 176.466 176.117 0.035 0.000 1.046 64 I CA -0.382 60.954 61.300 0.061 0.000 1.324 64 I CB 0.979 39.032 38.000 0.088 0.000 1.409 64 I HN 0.404 nan 8.210 nan 0.000 0.494 65 L N 5.967 127.210 121.223 0.033 0.000 2.467 65 L HA 0.404 4.746 4.340 0.004 0.000 0.270 65 L C 1.076 177.956 176.870 0.016 0.000 1.205 65 L CA 0.271 55.120 54.840 0.015 0.000 0.828 65 L CB 0.282 42.355 42.059 0.025 0.000 1.101 65 L HN 0.883 nan 8.230 nan 0.000 0.479 66 G N 1.720 110.523 108.800 0.005 0.000 3.507 66 G HA2 0.322 4.285 3.960 0.004 0.000 0.162 66 G HA3 0.322 4.285 3.960 0.004 0.000 0.162 66 G C -0.188 174.713 174.900 0.002 0.000 1.230 66 G CA -0.063 45.041 45.100 0.006 0.000 1.412 66 G HN 0.917 nan 8.290 nan 0.000 0.723 67 I N -0.684 119.881 120.570 -0.009 0.000 8.553 67 I HA -0.071 4.101 4.170 0.004 0.000 0.126 67 I C -1.505 174.617 176.117 0.009 0.000 1.776 67 I CA 0.822 62.111 61.300 -0.018 0.000 2.157 67 I CB -1.006 36.975 38.000 -0.032 0.000 3.704 67 I HN 0.917 nan 8.210 nan 0.000 0.205 68 D N 2.986 123.394 120.400 0.012 0.000 7.496 68 D HA 0.251 4.893 4.640 0.004 0.000 0.252 68 D C -0.419 175.898 176.300 0.028 0.000 2.088 68 D CA 1.332 55.358 54.000 0.044 0.000 1.915 68 D CB -0.975 39.875 40.800 0.082 0.000 0.793 68 D HN 1.715 nan 8.370 nan 0.000 0.499 69 A N 0.851 123.674 122.820 0.005 0.000 2.485 69 A HA 0.743 5.065 4.320 0.004 0.000 0.285 69 A C -0.814 176.738 177.584 -0.053 0.000 1.045 69 A CA 0.058 52.085 52.037 -0.017 0.000 0.792 69 A CB 1.718 20.697 19.000 -0.035 0.000 1.307 69 A HN 1.141 nan 8.150 nan 0.000 0.406 70 A N 2.074 124.876 122.820 -0.030 0.000 2.431 70 A HA 0.809 5.131 4.320 0.004 0.000 0.318 70 A C 0.393 177.953 177.584 -0.039 0.000 1.330 70 A CA 0.269 52.270 52.037 -0.061 0.000 0.804 70 A CB 0.207 19.179 19.000 -0.047 0.000 1.135 70 A HN 1.993 nan 8.150 nan 0.000 0.483 71 G N 0.114 108.860 108.800 -0.090 0.000 3.243 71 G HA2 0.691 4.653 3.960 0.004 0.000 0.248 71 G HA3 0.691 4.653 3.960 0.004 0.000 0.248 71 G C -0.699 174.137 174.900 -0.107 0.000 1.267 71 G CA -0.440 44.600 45.100 -0.100 0.000 0.906 71 G HN 0.519 nan 8.290 nan 0.000 0.592 72 T N 0.310 114.793 114.554 -0.118 0.000 2.841 72 T HA 0.478 4.830 4.350 0.004 0.000 0.283 72 T C -0.183 174.459 174.700 -0.097 0.000 1.000 72 T CA -0.289 61.756 62.100 -0.092 0.000 0.977 72 T CB 1.881 70.707 68.868 -0.070 0.000 0.979 72 T HN 0.358 nan 8.240 nan 0.000 0.446 73 V N 4.211 124.080 119.914 -0.074 0.000 2.485 73 V HA 0.036 4.158 4.120 0.004 0.000 0.287 73 V C 1.233 177.316 176.094 -0.019 0.000 1.022 73 V CA 0.252 62.517 62.300 -0.058 0.000 1.067 73 V CB 0.528 32.334 31.823 -0.029 0.000 0.967 73 V HN 0.850 nan 8.190 nan 0.000 0.479 74 V N 3.673 123.585 119.914 -0.003 0.000 2.403 74 V HA 0.092 4.214 4.120 0.004 0.000 0.239 74 V C 0.861 176.977 176.094 0.036 0.000 1.041 74 V CA 1.357 63.679 62.300 0.036 0.000 1.051 74 V CB 0.503 32.389 31.823 0.106 0.000 0.704 74 V HN 0.937 nan 8.190 nan 0.000 0.472 75 S N -1.022 114.697 115.700 0.031 0.000 2.548 75 S HA 0.690 5.163 4.470 0.004 0.000 0.276 75 S C -0.794 173.816 174.600 0.017 0.000 1.129 75 S CA -0.428 57.787 58.200 0.025 0.000 0.931 75 S CB 2.153 65.368 63.200 0.024 0.000 1.068 75 S HN 0.183 nan 8.310 nan 0.000 0.480 76 S N 1.320 117.034 115.700 0.022 0.000 2.619 76 S HA 0.470 4.942 4.470 0.004 0.000 0.280 76 S C -0.039 174.574 174.600 0.021 0.000 1.150 76 S CA -0.736 57.480 58.200 0.027 0.000 0.978 76 S CB 0.950 64.189 63.200 0.066 0.000 1.041 76 S HN 0.708 nan 8.310 nan 0.000 0.485 77 N N 2.321 121.027 118.700 0.010 0.000 2.424 77 N HA 0.027 4.769 4.740 0.004 0.000 0.178 77 N C -0.300 175.213 175.510 0.004 0.000 1.060 77 N CA 0.308 53.359 53.050 0.002 0.000 0.901 77 N CB 0.022 38.505 38.487 -0.008 0.000 0.979 77 N HN 0.622 nan 8.380 nan 0.000 0.451 78 D N 1.935 122.346 120.400 0.018 0.000 2.325 78 D HA 0.089 4.731 4.640 0.004 0.000 0.251 78 D C -1.444 174.871 176.300 0.026 0.000 1.196 78 D CA -1.883 52.132 54.000 0.025 0.000 0.866 78 D CB 1.613 42.451 40.800 0.064 0.000 1.101 78 D HN 0.078 nan 8.370 nan 0.000 0.476 79 P HA -0.067 nan 4.420 nan 0.000 0.230 79 P C 1.138 178.381 177.300 -0.094 0.000 1.158 79 P CA 0.376 63.454 63.100 -0.037 0.000 0.769 79 P CB 0.566 32.240 31.700 -0.043 0.000 0.807 80 R N -0.794 119.616 120.500 -0.150 0.000 2.105 80 R HA -0.009 4.333 4.340 0.004 0.000 0.239 80 R C 0.586 176.503 176.300 -0.639 0.000 1.135 80 R CA 1.150 56.997 56.100 -0.422 0.000 0.967 80 R CB -0.514 29.463 30.300 -0.538 0.000 0.861 80 R HN 0.224 nan 8.270 nan 0.000 0.442 81 F N -0.954 118.972 119.950 -0.040 0.000 2.520 81 F HA 0.577 5.107 4.527 0.004 0.000 0.322 81 F C 0.087 175.868 175.800 -0.032 0.000 1.103 81 F CA -1.290 56.687 58.000 -0.038 0.000 0.926 81 F CB 1.713 40.685 39.000 -0.048 0.000 1.154 81 F HN -0.101 nan 8.300 nan 0.000 0.453 82 A N 1.821 124.725 122.820 0.140 0.000 2.281 82 A HA 0.537 4.859 4.320 0.004 0.000 0.329 82 A C -0.420 177.206 177.584 0.071 0.000 1.122 82 A CA -0.784 51.297 52.037 0.073 0.000 0.850 82 A CB 0.452 19.474 19.000 0.036 0.000 1.207 82 A HN 0.779 nan 8.150 nan 0.000 0.495 83 E N 0.148 120.374 120.200 0.043 0.000 2.292 83 E HA 0.376 4.728 4.350 0.004 0.000 0.265 83 E C 0.747 177.362 176.600 0.024 0.000 1.093 83 E CA 0.903 57.322 56.400 0.030 0.000 0.922 83 E CB 0.186 29.901 29.700 0.024 0.000 1.001 83 E HN 1.182 nan 8.360 nan 0.000 0.444 84 G N 3.604 112.414 108.800 0.018 0.000 2.205 84 G HA2 -0.167 3.795 3.960 0.004 0.000 0.180 84 G HA3 -0.167 3.795 3.960 0.004 0.000 0.180 84 G C -0.348 174.560 174.900 0.014 0.000 1.004 84 G CA -0.716 44.391 45.100 0.011 0.000 0.670 84 G HN 0.491 nan 8.290 nan 0.000 0.496 85 D N 1.669 122.087 120.400 0.029 0.000 2.348 85 D HA 0.414 5.056 4.640 0.004 0.000 0.253 85 D C 0.491 176.792 176.300 0.001 0.000 1.161 85 D CA 0.206 54.233 54.000 0.045 0.000 0.876 85 D CB 0.903 41.783 40.800 0.134 0.000 1.160 85 D HN 0.464 nan 8.370 nan 0.000 0.459 86 E N 1.036 121.233 120.200 -0.005 0.000 2.180 86 E HA 0.330 4.682 4.350 0.004 0.000 0.283 86 E C -0.191 176.368 176.600 -0.069 0.000 1.061 86 E CA -0.510 55.867 56.400 -0.039 0.000 0.861 86 E CB 0.976 30.660 29.700 -0.026 0.000 1.056 86 E HN 0.231 nan 8.360 nan 0.000 0.407 87 V N 0.590 120.427 119.914 -0.128 0.000 3.040 87 V HA 0.611 4.733 4.120 0.004 0.000 0.312 87 V C -0.470 175.481 176.094 -0.238 0.000 1.115 87 V CA -1.132 61.048 62.300 -0.199 0.000 0.998 87 V CB 1.699 33.334 31.823 -0.313 0.000 1.042 87 V HN 0.465 nan 8.190 nan 0.000 0.433 88 I N 2.412 122.792 120.570 -0.315 0.000 2.389 88 I HA 0.749 4.921 4.170 0.004 0.000 0.288 88 I C 0.341 176.302 176.117 -0.261 0.000 0.999 88 I CA -0.720 60.367 61.300 -0.355 0.000 1.129 88 I CB 1.795 39.376 38.000 -0.697 0.000 1.288 88 I HN 0.893 nan 8.210 nan 0.000 0.444 89 A N 4.786 127.511 122.820 -0.159 0.000 2.253 89 A HA 0.776 5.098 4.320 0.004 0.000 0.316 89 A C -0.228 177.340 177.584 -0.026 0.000 1.327 89 A CA -0.251 51.747 52.037 -0.065 0.000 0.917 89 A CB 0.368 19.343 19.000 -0.043 0.000 1.162 89 A HN 0.648 nan 8.150 nan 0.000 0.535 90 T N 1.734 116.286 114.554 -0.003 0.000 2.916 90 T HA 0.649 5.001 4.350 0.004 0.000 0.298 90 T C 0.357 175.007 174.700 -0.084 0.000 1.031 90 T CA 0.463 62.543 62.100 -0.033 0.000 0.993 90 T CB 1.402 70.254 68.868 -0.027 0.000 1.045 90 T HN 2.220 nan 8.240 nan 0.000 0.454 91 S N 3.071 118.671 115.700 -0.167 0.000 3.583 91 S HA -0.324 4.148 4.470 0.004 0.000 0.629 91 S C 0.665 174.986 174.600 -0.464 0.000 2.549 91 S CA 1.230 59.224 58.200 -0.342 0.000 3.665 91 S CB -1.785 61.125 63.200 -0.482 0.000 0.265 91 S HN 1.401 nan 8.310 nan 0.000 1.206 92 Y N -0.612 119.154 120.300 -0.889 0.000 2.800 92 Y HA -0.351 4.201 4.550 0.003 0.000 0.472 92 Y C 1.962 177.261 175.900 -1.002 0.000 1.131 92 Y CA 1.986 59.291 58.100 -1.325 0.000 2.768 92 Y CB -1.996 35.314 38.460 -1.916 0.000 1.151 92 Y HN 0.861 nan 8.280 nan 0.000 0.615 93 E N -0.142 119.651 120.200 -0.678 0.000 3.286 93 E HA 0.422 4.774 4.350 0.004 0.000 0.370 93 E C -0.428 176.077 176.600 -0.157 0.000 0.516 93 E CA -0.057 56.199 56.400 -0.240 0.000 1.885 93 E CB 0.053 29.779 29.700 0.044 0.000 2.150 93 E HN 0.331 nan 8.360 nan 0.000 0.509 94 L N 0.921 122.148 121.223 0.006 0.000 3.460 94 L HA -0.292 4.050 4.340 0.004 0.000 0.626 94 L C 0.557 177.419 176.870 -0.012 0.000 1.036 94 L CA 0.522 55.384 54.840 0.038 0.000 1.167 94 L CB -1.465 40.622 42.059 0.046 0.000 1.331 94 L HN 0.919 nan 8.230 nan 0.000 0.754 95 G N 0.345 109.144 108.800 -0.002 0.000 2.176 95 G HA2 -0.209 3.753 3.960 0.004 0.000 0.232 95 G HA3 -0.209 3.753 3.960 0.004 0.000 0.232 95 G C 0.339 175.209 174.900 -0.050 0.000 0.986 95 G CA 0.087 45.174 45.100 -0.022 0.000 0.643 95 G HN 0.467 nan 8.290 nan 0.000 0.522 96 V N -0.510 119.373 119.914 -0.051 0.000 2.950 96 V HA 0.267 4.389 4.120 0.004 0.000 0.231 96 V C 2.174 178.231 176.094 -0.062 0.000 1.205 96 V CA 2.229 64.489 62.300 -0.066 0.000 1.239 96 V CB 0.664 32.453 31.823 -0.055 0.000 1.050 96 V HN 0.277 nan 8.190 nan 0.000 0.498 97 S N -1.593 114.100 115.700 -0.013 0.000 2.830 97 S HA 0.280 4.752 4.470 0.004 0.000 0.249 97 S C 0.927 175.550 174.600 0.039 0.000 1.084 97 S CA -0.182 58.025 58.200 0.012 0.000 0.852 97 S CB 0.701 63.931 63.200 0.051 0.000 0.802 97 S HN 0.344 nan 8.310 nan 0.000 0.481 98 R N 1.916 122.463 120.500 0.078 0.000 2.532 98 R HA 0.234 4.576 4.340 0.004 0.000 0.272 98 R C -1.244 175.100 176.300 0.074 0.000 1.032 98 R CA -0.489 55.673 56.100 0.105 0.000 1.089 98 R CB 0.429 30.851 30.300 0.204 0.000 1.098 98 R HN 0.119 nan 8.270 nan 0.000 0.526 99 D N 1.005 121.448 120.400 0.073 0.000 2.455 99 D HA 0.074 4.716 4.640 0.004 0.000 0.241 99 D C 0.330 176.665 176.300 0.058 0.000 1.138 99 D CA 0.527 54.563 54.000 0.061 0.000 0.877 99 D CB 1.260 42.103 40.800 0.073 0.000 1.187 99 D HN 0.665 nan 8.370 nan 0.000 0.451 100 G N 0.536 109.359 108.800 0.040 0.000 2.630 100 G HA2 0.466 4.428 3.960 0.004 0.000 0.223 100 G HA3 0.466 4.428 3.960 0.004 0.000 0.223 100 G C 0.659 175.566 174.900 0.012 0.000 1.434 100 G CA -0.198 44.918 45.100 0.026 0.000 1.057 100 G HN 0.467 nan 8.290 nan 0.000 0.570 101 G N -1.103 107.698 108.800 0.002 0.000 3.735 101 G HA2 0.320 4.282 3.960 0.004 0.000 0.283 101 G HA3 0.320 4.282 3.960 0.004 0.000 0.283 101 G C 0.547 175.439 174.900 -0.013 0.000 1.007 101 G CA -0.318 44.771 45.100 -0.018 0.000 0.821 101 G HN 0.306 nan 8.290 nan 0.000 0.505 102 L N 2.912 124.137 121.223 0.004 0.000 2.922 102 L HA 0.303 4.645 4.340 0.004 0.000 0.244 102 L C 0.374 177.251 176.870 0.012 0.000 1.324 102 L CA -0.090 54.756 54.840 0.010 0.000 1.172 102 L CB -0.409 41.663 42.059 0.021 0.000 1.545 102 L HN 0.303 nan 8.230 nan 0.000 0.438 103 S N -2.791 112.901 115.700 -0.013 0.000 2.537 103 S HA 0.369 4.841 4.470 0.004 0.000 0.271 103 S C -0.791 173.744 174.600 -0.108 0.000 1.148 103 S CA -1.157 57.036 58.200 -0.011 0.000 0.868 103 S CB 1.300 64.520 63.200 0.035 0.000 1.115 103 S HN 0.160 nan 8.310 nan 0.000 0.461 104 E N 1.269 121.411 120.200 -0.097 0.000 2.366 104 E HA 0.349 4.701 4.350 0.004 0.000 0.266 104 E C -1.228 175.100 176.600 -0.453 0.000 1.015 104 E CA 0.017 56.295 56.400 -0.202 0.000 0.906 104 E CB -0.070 29.636 29.700 0.011 0.000 0.979 104 E HN 0.594 nan 8.360 nan 0.000 0.443 105 Y N -0.552 119.451 120.300 -0.495 0.000 2.585 105 Y HA -0.219 4.334 4.550 0.004 0.000 0.029 105 Y C -0.286 175.291 175.900 -0.538 0.000 1.781 105 Y CA 0.464 58.217 58.100 -0.578 0.000 1.362 105 Y CB -0.958 37.018 38.460 -0.806 0.000 2.012 105 Y HN 0.652 nan 8.280 nan 0.000 0.266 106 A N 2.576 125.297 122.820 -0.164 0.000 2.486 106 A HA 0.790 5.112 4.320 0.004 0.000 0.300 106 A C -0.684 176.868 177.584 -0.053 0.000 1.048 106 A CA -0.191 51.785 52.037 -0.100 0.000 0.696 106 A CB 2.054 21.003 19.000 -0.085 0.000 1.278 106 A HN 0.877 nan 8.150 nan 0.000 0.405 107 S N 0.868 116.556 115.700 -0.020 0.000 2.420 107 S HA 0.558 5.030 4.470 0.004 0.000 0.313 107 S C -0.921 173.659 174.600 -0.035 0.000 1.079 107 S CA -0.356 57.828 58.200 -0.025 0.000 1.104 107 S CB 0.399 63.596 63.200 -0.004 0.000 0.969 107 S HN 1.851 nan 8.310 nan 0.000 0.471 108 V N 7.911 127.778 119.914 -0.079 0.000 2.623 108 V HA 0.680 4.802 4.120 0.004 0.000 0.304 108 V C -2.597 173.358 176.094 -0.232 0.000 1.054 108 V CA -2.343 59.900 62.300 -0.096 0.000 0.882 108 V CB 2.269 34.084 31.823 -0.012 0.000 1.002 108 V HN 0.739 nan 8.190 nan 0.000 0.424 109 P HA 0.147 nan 4.420 nan 0.000 0.267 109 P C 0.941 177.999 177.300 -0.404 0.000 1.200 109 P CA 0.479 63.285 63.100 -0.490 0.000 0.772 109 P CB 1.029 32.226 31.700 -0.839 0.000 0.855 110 G N 1.848 110.523 108.800 -0.208 0.000 2.535 110 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 110 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 110 G C 0.927 175.874 174.900 0.078 0.000 1.122 110 G CA 0.289 45.419 45.100 0.050 0.000 0.769 110 G HN 0.449 nan 8.290 nan 0.000 0.549 111 D N -0.302 119.988 120.400 -0.183 0.000 2.312 111 D HA -0.038 4.605 4.640 0.004 0.000 0.211 111 D C 1.467 177.748 176.300 -0.032 0.000 0.964 111 D CA 0.506 54.426 54.000 -0.133 0.000 0.877 111 D CB 0.048 40.706 40.800 -0.236 0.000 0.924 111 D HN 0.497 nan 8.370 nan 0.000 0.515 112 W N 0.710 121.843 121.300 -0.279 0.000 3.013 112 W HA 0.285 4.947 4.660 0.003 0.000 0.280 112 W C 0.505 176.922 176.519 -0.170 0.000 1.249 112 W CA -0.513 56.590 57.345 -0.403 0.000 1.577 112 W CB -0.484 28.656 29.460 -0.535 0.000 1.057 112 W HN -0.169 nan 8.180 nan 0.000 0.613 113 L N 1.435 122.660 121.223 0.004 0.000 2.361 113 L HA 0.199 4.541 4.340 0.004 0.000 0.278 113 L C 0.275 177.146 176.870 0.003 0.000 1.113 113 L CA -0.180 54.563 54.840 -0.163 0.000 0.849 113 L CB 0.772 42.429 42.059 -0.670 0.000 1.155 113 L HN -0.417 nan 8.230 nan 0.000 0.452 114 V N 7.022 126.884 119.914 -0.086 0.000 2.370 114 V HA 0.457 4.579 4.120 0.004 0.000 0.283 114 V C -2.130 173.889 176.094 -0.125 0.000 1.023 114 V CA -2.212 60.048 62.300 -0.068 0.000 0.857 114 V CB 1.921 33.641 31.823 -0.172 0.000 0.985 114 V HN 0.504 nan 8.190 nan 0.000 0.443 115 P HA 0.069 nan 4.420 nan 0.000 0.265 115 P C -0.490 176.760 177.300 -0.085 0.000 1.193 115 P CA -0.117 62.994 63.100 0.018 0.000 0.765 115 P CB 0.364 32.116 31.700 0.088 0.000 0.823 116 L N 7.177 128.339 121.223 -0.102 0.000 2.534 116 L HA 0.175 4.517 4.340 0.004 0.000 0.271 116 L C -2.084 174.767 176.870 -0.032 0.000 1.178 116 L CA -1.253 53.520 54.840 -0.113 0.000 0.907 116 L CB -0.745 41.263 42.059 -0.085 0.000 1.164 116 L HN 0.318 nan 8.230 nan 0.000 0.482 117 P HA 0.010 nan 4.420 nan 0.000 0.266 117 P C -0.101 177.228 177.300 0.049 0.000 1.195 117 P CA -0.054 63.079 63.100 0.055 0.000 0.768 117 P CB 0.598 32.369 31.700 0.119 0.000 0.838 118 Q N 2.328 122.156 119.800 0.046 0.000 2.170 118 Q HA -0.168 4.174 4.340 0.004 0.000 0.203 118 Q C 1.456 177.482 176.000 0.044 0.000 0.976 118 Q CA 1.630 57.456 55.803 0.038 0.000 0.858 118 Q CB -0.476 28.282 28.738 0.034 0.000 0.907 118 Q HN 0.431 nan 8.270 nan 0.000 0.433 119 N N -1.032 117.703 118.700 0.057 0.000 2.336 119 N HA 0.079 4.821 4.740 0.004 0.000 0.189 119 N C -0.729 174.827 175.510 0.077 0.000 1.113 119 N CA -0.063 53.023 53.050 0.061 0.000 0.858 119 N CB 0.378 38.903 38.487 0.064 0.000 0.970 119 N HN 0.173 nan 8.380 nan 0.000 0.471 120 L N 0.631 121.906 121.223 0.086 0.000 2.342 120 L HA 0.336 4.678 4.340 0.004 0.000 0.271 120 L C 0.332 177.236 176.870 0.057 0.000 1.008 120 L CA -0.690 54.212 54.840 0.103 0.000 0.818 120 L CB 1.940 44.104 42.059 0.175 0.000 1.296 120 L HN -0.029 nan 8.230 nan 0.000 0.427 121 S N 1.185 116.906 115.700 0.035 0.000 2.758 121 S HA 0.478 4.950 4.470 0.004 0.000 0.292 121 S C 0.875 175.458 174.600 -0.028 0.000 1.131 121 S CA -0.867 57.334 58.200 0.000 0.000 0.997 121 S CB 1.112 64.301 63.200 -0.018 0.000 1.111 121 S HN 0.559 nan 8.310 nan 0.000 0.552 122 L N 0.389 121.593 121.223 -0.032 0.000 2.201 122 L HA -0.002 4.340 4.340 0.004 0.000 0.212 122 L C 2.699 179.413 176.870 -0.261 0.000 1.105 122 L CA 1.222 56.043 54.840 -0.031 0.000 0.775 122 L CB -0.455 41.674 42.059 0.117 0.000 0.913 122 L HN 0.818 nan 8.230 nan 0.000 0.440 123 K N 0.596 120.657 120.400 -0.565 0.000 2.007 123 K HA -0.156 4.166 4.320 0.004 0.000 0.206 123 K C 1.922 178.273 176.600 -0.415 0.000 1.047 123 K CA 1.245 56.916 56.287 -1.027 0.000 0.937 123 K CB 0.065 32.047 32.500 -0.864 0.000 0.718 123 K HN 0.261 nan 8.250 nan 0.000 0.438 124 E N 0.687 120.768 120.200 -0.198 0.000 2.110 124 E HA -0.118 4.234 4.350 0.004 0.000 0.193 124 E C 0.757 177.429 176.600 0.120 0.000 0.988 124 E CA 0.617 56.980 56.400 -0.061 0.000 0.804 124 E CB -0.075 29.636 29.700 0.017 0.000 0.745 124 E HN 0.378 nan 8.360 nan 0.000 0.458 128 Y N 1.838 122.174 120.300 0.060 0.000 2.117 128 Y HA 0.341 4.894 4.550 0.004 0.000 0.277 128 Y C 2.017 177.956 175.900 0.065 0.000 1.104 128 Y CA 2.406 60.531 58.100 0.040 0.000 1.089 128 Y CB -0.450 38.018 38.460 0.013 0.000 0.999 128 Y HN 0.482 nan 8.280 nan 0.000 0.480 129 G N -0.208 108.795 108.800 0.339 0.000 2.539 129 G HA2 -0.348 3.614 3.960 0.004 0.000 0.256 129 G HA3 -0.348 3.614 3.960 0.004 0.000 0.256 129 G C 0.833 175.857 174.900 0.207 0.000 1.233 129 G CA 0.341 45.590 45.100 0.249 0.000 0.936 129 G HN 0.273 nan 8.290 nan 0.000 0.571 130 T N 1.404 116.042 114.554 0.139 0.000 2.812 130 T HA 0.185 4.537 4.350 0.004 0.000 0.264 130 T C 2.885 177.648 174.700 0.105 0.000 1.042 130 T CA 2.747 64.915 62.100 0.114 0.000 1.140 130 T CB -0.669 68.237 68.868 0.062 0.000 0.870 130 T HN 1.496 nan 8.240 nan 0.000 0.445 131 A N 1.252 124.124 122.820 0.086 0.000 1.940 131 A HA 0.050 4.372 4.320 0.004 0.000 0.219 131 A C 2.522 180.140 177.584 0.056 0.000 1.176 131 A CA 1.959 54.030 52.037 0.057 0.000 0.631 131 A CB -1.225 17.810 19.000 0.057 0.000 0.814 131 A HN 0.520 nan 8.150 nan 0.000 0.446 132 G N -1.787 107.082 108.800 0.114 0.000 2.396 132 G HA2 -0.100 3.862 3.960 0.004 0.000 0.214 132 G HA3 -0.100 3.862 3.960 0.004 0.000 0.214 132 G C 1.433 176.268 174.900 -0.109 0.000 1.166 132 G CA 0.951 46.147 45.100 0.161 0.000 0.793 132 G HN 0.473 nan 8.290 nan 0.000 0.533 133 F N 2.193 121.948 119.950 -0.325 0.000 2.186 133 F HA -0.022 4.507 4.527 0.003 0.000 0.299 133 F C 2.810 178.433 175.800 -0.294 0.000 1.090 133 F CA 1.940 59.649 58.000 -0.485 0.000 1.307 133 F CB -0.304 38.424 39.000 -0.453 0.000 1.019 133 F HN 0.090 nan 8.300 nan 0.000 0.489 134 T N 0.338 114.827 114.554 -0.109 0.000 2.708 134 T HA -0.148 4.205 4.350 0.004 0.000 0.266 134 T C 2.203 176.777 174.700 -0.209 0.000 1.037 134 T CA 1.402 63.414 62.100 -0.146 0.000 1.146 134 T CB -0.774 68.070 68.868 -0.041 0.000 0.865 134 T HN 0.336 nan 8.240 nan 0.000 0.435 135 A N 1.125 123.845 122.820 -0.167 0.000 1.968 135 A HA 0.329 4.651 4.320 0.004 0.000 0.217 135 A C 2.551 180.011 177.584 -0.206 0.000 1.169 135 A CA 1.507 53.452 52.037 -0.153 0.000 0.638 135 A CB -0.818 18.128 19.000 -0.090 0.000 0.812 135 A HN 0.494 nan 8.150 nan 0.000 0.446 136 A N -0.775 121.864 122.820 -0.302 0.000 1.970 136 A HA 0.119 4.441 4.320 0.004 0.000 0.216 136 A C 2.014 179.366 177.584 -0.386 0.000 1.170 136 A CA 1.422 53.246 52.037 -0.355 0.000 0.645 136 A CB -0.418 18.281 19.000 -0.501 0.000 0.816 136 A HN 0.551 nan 8.150 nan 0.000 0.447 137 L N -0.301 120.600 121.223 -0.536 0.000 2.217 137 L HA -0.003 4.339 4.340 0.004 0.000 0.211 137 L C 2.412 179.152 176.870 -0.217 0.000 1.107 137 L CA 1.985 56.553 54.840 -0.453 0.000 0.783 137 L CB -0.496 41.175 42.059 -0.647 0.000 0.919 137 L HN 0.274 nan 8.230 nan 0.000 0.442 138 S N -0.564 115.011 115.700 -0.208 0.000 2.343 138 S HA -0.176 4.297 4.470 0.004 0.000 0.219 138 S C 1.946 176.468 174.600 -0.131 0.000 1.033 138 S CA 1.739 59.850 58.200 -0.149 0.000 1.014 138 S CB -0.651 62.460 63.200 -0.148 0.000 0.915 138 S HN 0.506 nan 8.310 nan 0.000 0.435 139 V N -0.005 119.826 119.914 -0.139 0.000 2.759 139 V HA -0.095 4.027 4.120 0.004 0.000 0.256 139 V C 1.991 178.040 176.094 -0.075 0.000 1.080 139 V CA 2.199 64.420 62.300 -0.133 0.000 1.101 139 V CB -1.107 30.630 31.823 -0.143 0.000 0.698 139 V HN 0.488 nan 8.190 nan 0.000 0.477 140 H N 0.529 119.506 119.070 -0.155 0.000 2.363 140 H HA 0.090 4.648 4.556 0.003 0.000 0.301 140 H C 2.411 177.681 175.328 -0.098 0.000 1.074 140 H CA 1.630 57.603 56.048 -0.124 0.000 1.354 140 H CB 0.061 29.724 29.762 -0.165 0.000 1.397 140 H HN 0.152 nan 8.280 nan 0.000 0.516 141 R N 0.149 120.611 120.500 -0.064 0.000 2.115 141 R HA -0.037 4.306 4.340 0.004 0.000 0.226 141 R C 2.442 178.678 176.300 -0.106 0.000 1.100 141 R CA 0.824 56.871 56.100 -0.088 0.000 0.980 141 R CB -0.525 29.744 30.300 -0.053 0.000 0.875 141 R HN 0.402 nan 8.270 nan 0.000 0.445 142 L N 0.473 121.632 121.223 -0.107 0.000 2.017 142 L HA -0.143 4.199 4.340 0.004 0.000 0.208 142 L C 2.122 178.938 176.870 -0.090 0.000 1.073 142 L CA 1.419 56.199 54.840 -0.100 0.000 0.745 142 L CB -0.414 41.570 42.059 -0.126 0.000 0.894 142 L HN 0.173 nan 8.230 nan 0.000 0.432 143 E N -0.309 119.829 120.200 -0.103 0.000 2.268 143 E HA -0.214 4.138 4.350 0.004 0.000 0.195 143 E C 2.069 178.606 176.600 -0.105 0.000 0.995 143 E CA 0.561 56.917 56.400 -0.074 0.000 0.836 143 E CB 0.031 29.694 29.700 -0.061 0.000 0.763 143 E HN 0.540 nan 8.360 nan 0.000 0.491 144 Q N 0.005 119.713 119.800 -0.154 0.000 2.435 144 Q HA 0.011 4.353 4.340 0.004 0.000 0.207 144 Q C 0.997 176.954 176.000 -0.072 0.000 0.956 144 Q CA 0.487 56.212 55.803 -0.130 0.000 0.917 144 Q CB 0.270 28.914 28.738 -0.156 0.000 0.997 144 Q HN 0.235 nan 8.270 nan 0.000 0.497 145 N N -0.999 117.665 118.700 -0.061 0.000 2.200 145 N HA 0.106 4.848 4.740 0.004 0.000 0.224 145 N C 0.128 175.621 175.510 -0.028 0.000 1.179 145 N CA 0.600 53.626 53.050 -0.041 0.000 0.877 145 N CB 1.827 40.290 38.487 -0.041 0.000 1.072 145 N HN 0.236 nan 8.380 nan 0.000 0.519 146 G N 1.097 109.885 108.800 -0.019 0.000 2.145 146 G HA2 -0.168 3.794 3.960 0.004 0.000 0.176 146 G HA3 -0.168 3.794 3.960 0.004 0.000 0.176 146 G C -0.481 174.434 174.900 0.024 0.000 1.013 146 G CA -0.581 44.521 45.100 0.003 0.000 0.689 146 G HN 0.178 nan 8.290 nan 0.000 0.506 147 L N 1.747 122.986 121.223 0.028 0.000 2.278 147 L HA 0.743 5.085 4.340 0.004 0.000 0.287 147 L C 0.064 177.045 176.870 0.185 0.000 1.072 147 L CA 0.384 55.271 54.840 0.077 0.000 0.819 147 L CB 1.025 43.087 42.059 0.005 0.000 1.176 147 L HN 0.233 nan 8.230 nan 0.000 0.435 148 S N 5.619 121.451 115.700 0.221 0.000 2.541 148 S HA 0.529 5.002 4.470 0.004 0.000 0.280 148 S C -1.861 172.794 174.600 0.091 0.000 1.112 148 S CA -1.136 57.147 58.200 0.138 0.000 0.925 148 S CB 2.074 65.301 63.200 0.045 0.000 1.067 148 S HN 0.392 nan 8.310 nan 0.000 0.479 149 P HA -0.119 nan 4.420 nan 0.000 0.217 149 P C 0.444 177.679 177.300 -0.108 0.000 1.148 149 P CA 1.289 64.118 63.100 -0.452 0.000 0.828 149 P CB 0.147 31.513 31.700 -0.557 0.000 0.783 150 E N -0.494 119.670 120.200 -0.059 0.000 2.216 150 E HA -0.068 4.284 4.350 0.004 0.000 0.192 150 E C 1.682 178.295 176.600 0.022 0.000 0.988 150 E CA 0.833 57.222 56.400 -0.019 0.000 0.834 150 E CB -0.562 29.125 29.700 -0.021 0.000 0.772 150 E HN 0.274 nan 8.360 nan 0.000 0.479 151 K N 0.073 120.503 120.400 0.050 0.000 2.365 151 K HA 0.120 4.442 4.320 0.004 0.000 0.199 151 K C 0.727 177.372 176.600 0.074 0.000 1.045 151 K CA 0.766 57.091 56.287 0.064 0.000 0.962 151 K CB 0.264 32.810 32.500 0.078 0.000 0.759 151 K HN 0.184 nan 8.250 nan 0.000 0.469 152 G N -0.530 108.329 108.800 0.097 0.000 2.315 152 G HA2 0.035 3.997 3.960 0.004 0.000 0.294 152 G HA3 0.035 3.997 3.960 0.004 0.000 0.294 152 G C -1.495 173.493 174.900 0.147 0.000 1.300 152 G CA -0.907 44.254 45.100 0.102 0.000 0.843 152 G HN -0.100 nan 8.290 nan 0.000 0.527 153 S N 0.335 116.128 115.700 0.155 0.000 2.415 153 S HA 0.476 4.948 4.470 0.004 0.000 0.313 153 S C 0.457 175.206 174.600 0.247 0.000 1.067 153 S CA -0.428 57.888 58.200 0.193 0.000 1.099 153 S CB 0.955 64.262 63.200 0.178 0.000 0.991 153 S HN 0.759 nan 8.310 nan 0.000 0.491 154 V N 4.652 124.656 119.914 0.151 0.000 2.585 154 V HA 0.093 4.215 4.120 0.004 0.000 0.296 154 V C 0.306 176.368 176.094 -0.052 0.000 1.035 154 V CA -0.386 61.932 62.300 0.030 0.000 1.084 154 V CB 0.298 32.037 31.823 -0.139 0.000 0.953 154 V HN 0.656 nan 8.190 nan 0.000 0.483 155 L N 6.508 127.603 121.223 -0.213 0.000 2.312 155 L HA 0.543 4.885 4.340 0.004 0.000 0.281 155 L C -0.208 176.457 176.870 -0.342 0.000 1.070 155 L CA 0.324 54.879 54.840 -0.476 0.000 0.805 155 L CB 1.634 42.955 42.059 -1.230 0.000 1.174 155 L HN 0.449 nan 8.230 nan 0.000 0.434 156 V N 3.929 123.676 119.914 -0.279 0.000 2.325 156 V HA 0.341 4.463 4.120 0.004 0.000 0.280 156 V C 0.184 176.157 176.094 -0.202 0.000 1.016 156 V CA -0.498 61.676 62.300 -0.210 0.000 0.818 156 V CB 0.990 32.725 31.823 -0.147 0.000 1.019 156 V HN 0.925 nan 8.190 nan 0.000 0.434 157 T N 0.557 114.982 114.554 -0.216 0.000 2.868 157 T HA 0.498 4.850 4.350 0.004 0.000 0.292 157 T C 1.167 175.797 174.700 -0.116 0.000 1.028 157 T CA 0.317 62.313 62.100 -0.174 0.000 1.059 157 T CB 1.310 70.070 68.868 -0.179 0.000 0.991 157 T HN 1.722 nan 8.240 nan 0.000 0.531 158 G N 0.520 109.269 108.800 -0.085 0.000 2.323 158 G HA2 0.079 4.041 3.960 0.004 0.000 0.292 158 G HA3 0.079 4.041 3.960 0.004 0.000 0.292 158 G C 0.375 175.247 174.900 -0.047 0.000 1.040 158 G CA 0.080 45.142 45.100 -0.062 0.000 0.942 158 G HN 1.348 nan 8.290 nan 0.000 0.506 159 A N -1.185 121.615 122.820 -0.034 0.000 2.281 159 A HA 0.785 5.107 4.320 0.004 0.000 0.271 159 A C 1.883 179.500 177.584 0.055 0.000 1.196 159 A CA 1.477 53.513 52.037 -0.001 0.000 0.807 159 A CB 0.025 19.019 19.000 -0.010 0.000 1.138 159 A HN 1.694 nan 8.150 nan 0.000 0.506 160 T N -2.010 112.634 114.554 0.150 0.000 11.675 160 T HA -0.216 4.136 4.350 0.004 0.000 0.407 160 T C 1.065 175.841 174.700 0.127 0.000 1.535 160 T CA 2.351 64.597 62.100 0.243 0.000 2.503 160 T CB -1.892 67.049 68.868 0.122 0.000 2.785 160 T HN 1.938 nan 8.240 nan 0.000 0.895 161 G N -0.234 108.601 108.800 0.059 0.000 2.570 161 G HA2 0.478 4.440 3.960 0.004 0.000 0.276 161 G HA3 0.478 4.440 3.960 0.004 0.000 0.276 161 G C 1.213 176.137 174.900 0.040 0.000 1.346 161 G CA 0.234 45.351 45.100 0.029 0.000 1.034 161 G HN 0.593 nan 8.290 nan 0.000 0.512 162 G N -1.374 107.442 108.800 0.027 0.000 2.464 162 G HA2 -0.128 3.834 3.960 0.004 0.000 0.214 162 G HA3 -0.128 3.834 3.960 0.004 0.000 0.214 162 G C 1.705 176.616 174.900 0.019 0.000 1.218 162 G CA 1.509 46.630 45.100 0.034 0.000 0.794 162 G HN 0.465 nan 8.290 nan 0.000 0.542 163 V N 1.593 121.503 119.914 -0.007 0.000 2.307 163 V HA -0.029 4.093 4.120 0.004 0.000 0.245 163 V C 3.148 179.221 176.094 -0.036 0.000 1.045 163 V CA 2.019 64.304 62.300 -0.026 0.000 1.024 163 V CB -1.165 30.627 31.823 -0.051 0.000 0.651 163 V HN 0.450 nan 8.190 nan 0.000 0.449 164 G N 0.098 108.874 108.800 -0.039 0.000 2.418 164 G HA2 -0.130 3.832 3.960 0.004 0.000 0.217 164 G HA3 -0.130 3.832 3.960 0.004 0.000 0.217 164 G C 1.635 176.515 174.900 -0.033 0.000 1.158 164 G CA 0.923 45.995 45.100 -0.047 0.000 0.771 164 G HN 0.582 nan 8.290 nan 0.000 0.545 165 G N 1.075 109.877 108.800 0.003 0.000 2.418 165 G HA2 -0.159 3.803 3.960 0.004 0.000 0.217 165 G HA3 -0.159 3.803 3.960 0.004 0.000 0.217 165 G C 1.742 176.622 174.900 -0.032 0.000 1.158 165 G CA 0.895 45.999 45.100 0.006 0.000 0.771 165 G HN 0.461 nan 8.290 nan 0.000 0.545 166 I N 1.178 121.741 120.570 -0.011 0.000 2.500 166 I HA 0.017 4.189 4.170 0.004 0.000 0.252 166 I C 3.150 179.261 176.117 -0.010 0.000 1.142 166 I CA 0.661 61.960 61.300 -0.002 0.000 1.451 166 I CB -0.100 37.928 38.000 0.048 0.000 1.093 166 I HN 0.203 nan 8.210 nan 0.000 0.430 167 A N 0.662 123.459 122.820 -0.037 0.000 1.972 167 A HA -0.113 4.209 4.320 0.004 0.000 0.219 167 A C 2.424 179.966 177.584 -0.071 0.000 1.169 167 A CA 1.471 53.468 52.037 -0.066 0.000 0.635 167 A CB -0.757 18.189 19.000 -0.090 0.000 0.810 167 A HN 0.244 nan 8.150 nan 0.000 0.446 168 V N 0.112 119.985 119.914 -0.069 0.000 2.379 168 V HA -0.105 4.017 4.120 0.004 0.000 0.245 168 V C 1.678 177.742 176.094 -0.050 0.000 1.044 168 V CA 1.404 63.662 62.300 -0.070 0.000 1.036 168 V CB -0.697 31.071 31.823 -0.091 0.000 0.664 168 V HN 0.468 nan 8.190 nan 0.000 0.453 172 N N 0.362 119.111 118.700 0.082 0.000 2.188 172 N HA -0.216 4.526 4.740 0.004 0.000 0.184 172 N C 1.718 177.263 175.510 0.058 0.000 1.018 172 N CA 1.872 54.962 53.050 0.067 0.000 0.858 172 N CB 0.140 38.639 38.487 0.021 0.000 0.989 172 N HN 0.264 nan 8.380 nan 0.000 0.426 173 K N 0.658 121.090 120.400 0.054 0.000 2.097 173 K HA -0.040 4.282 4.320 0.004 0.000 0.206 173 K C 2.031 178.660 176.600 0.047 0.000 1.049 173 K CA 1.074 57.388 56.287 0.044 0.000 0.933 173 K CB -0.290 32.237 32.500 0.046 0.000 0.717 173 K HN 0.018 nan 8.250 nan 0.000 0.442 174 R N -1.064 119.490 120.500 0.089 0.000 2.115 174 R HA 0.018 4.360 4.340 0.004 0.000 0.230 174 R C 1.144 177.418 176.300 -0.043 0.000 1.111 174 R CA 1.771 57.917 56.100 0.077 0.000 0.976 174 R CB -0.134 30.310 30.300 0.240 0.000 0.870 174 R HN 0.506 nan 8.270 nan 0.000 0.445 175 G N -3.358 105.426 108.800 -0.026 0.000 2.318 175 G HA2 -0.195 3.767 3.960 0.004 0.000 0.172 175 G HA3 -0.195 3.767 3.960 0.004 0.000 0.172 175 G C -0.472 174.359 174.900 -0.116 0.000 1.002 175 G CA -0.213 44.821 45.100 -0.109 0.000 0.697 175 G HN 0.194 nan 8.290 nan 0.000 0.483 176 Y N 2.266 122.564 120.300 -0.004 0.000 2.480 176 Y HA 0.355 4.907 4.550 0.003 0.000 0.338 176 Y C 0.535 176.437 175.900 0.004 0.000 1.220 176 Y CA -0.033 58.067 58.100 0.001 0.000 1.430 176 Y CB 0.529 38.987 38.460 -0.003 0.000 1.311 176 Y HN 0.009 nan 8.280 nan 0.000 0.575 177 D N 2.769 123.270 120.400 0.170 0.000 2.359 177 D HA 0.135 4.777 4.640 0.004 0.000 0.250 177 D C -0.669 175.702 176.300 0.119 0.000 1.264 177 D CA 0.105 54.173 54.000 0.113 0.000 0.911 177 D CB 0.686 41.539 40.800 0.089 0.000 1.056 177 D HN 0.150 nan 8.370 nan 0.000 0.499 178 V N 2.849 122.812 119.914 0.082 0.000 2.461 178 V HA 0.180 4.302 4.120 0.004 0.000 0.275 178 V C 0.598 176.713 176.094 0.035 0.000 1.047 178 V CA -0.673 61.652 62.300 0.043 0.000 0.955 178 V CB 1.640 33.469 31.823 0.010 0.000 0.988 178 V HN 0.171 nan 8.190 nan 0.000 0.471 179 V N 4.279 124.208 119.914 0.025 0.000 2.384 179 V HA 0.783 4.905 4.120 0.004 0.000 0.287 179 V C 0.352 176.410 176.094 -0.060 0.000 1.020 179 V CA -0.456 61.863 62.300 0.031 0.000 0.850 179 V CB 1.456 33.371 31.823 0.154 0.000 0.987 179 V HN 1.001 nan 8.190 nan 0.000 0.436 180 A N 3.919 126.715 122.820 -0.041 0.000 2.330 180 A HA 0.889 5.211 4.320 0.004 0.000 0.327 180 A C 0.032 177.587 177.584 -0.049 0.000 1.155 180 A CA -0.477 51.520 52.037 -0.066 0.000 0.803 180 A CB 1.434 20.404 19.000 -0.050 0.000 1.208 180 A HN 1.042 nan 8.150 nan 0.000 0.477 181 S N 1.072 116.727 115.700 -0.075 0.000 2.532 181 S HA 0.828 5.300 4.470 0.004 0.000 0.299 181 S C -0.306 174.275 174.600 -0.031 0.000 1.105 181 S CA -0.139 58.032 58.200 -0.048 0.000 1.018 181 S CB 1.332 64.483 63.200 -0.081 0.000 1.021 181 S HN 1.309 nan 8.310 nan 0.000 0.483 182 T N -1.150 113.402 114.554 -0.004 0.000 2.901 182 T HA 0.723 5.075 4.350 0.004 0.000 0.293 182 T C 0.726 175.432 174.700 0.009 0.000 1.084 182 T CA -0.576 61.527 62.100 0.005 0.000 1.008 182 T CB 1.367 70.249 68.868 0.024 0.000 1.170 182 T HN 0.820 nan 8.240 nan 0.000 0.509 183 G N 1.067 109.872 108.800 0.009 0.000 3.314 183 G HA2 0.251 4.213 3.960 0.004 0.000 0.238 183 G HA3 0.251 4.213 3.960 0.004 0.000 0.238 183 G C 0.141 175.047 174.900 0.011 0.000 1.184 183 G CA -0.520 44.587 45.100 0.011 0.000 0.806 183 G HN 0.978 nan 8.290 nan 0.000 0.536 184 N N -0.703 118.005 118.700 0.013 0.000 2.308 184 N HA 0.330 5.072 4.740 0.004 0.000 0.283 184 N C -0.613 174.907 175.510 0.018 0.000 1.105 184 N CA -0.784 52.273 53.050 0.012 0.000 0.840 184 N CB 1.723 40.214 38.487 0.007 0.000 1.633 184 N HN -0.054 nan 8.380 nan 0.000 0.476 185 R N 0.147 120.657 120.500 0.015 0.000 2.571 185 R HA 0.258 4.600 4.340 0.004 0.000 0.259 185 R C 0.128 176.440 176.300 0.020 0.000 1.226 185 R CA -0.528 55.583 56.100 0.019 0.000 1.157 185 R CB 0.269 30.579 30.300 0.016 0.000 1.220 185 R HN 0.682 nan 8.270 nan 0.000 0.605 186 E N -1.798 118.416 120.200 0.024 0.000 3.870 186 E HA -0.262 4.091 4.350 0.004 0.000 0.329 186 E C 0.518 177.141 176.600 0.038 0.000 0.702 186 E CA 1.634 58.049 56.400 0.025 0.000 1.174 186 E CB -1.267 28.441 29.700 0.013 0.000 1.619 186 E HN 0.734 nan 8.360 nan 0.000 0.441 187 A N -0.010 122.840 122.820 0.051 0.000 2.275 187 A HA 0.512 4.834 4.320 0.004 0.000 0.212 187 A C 2.222 179.887 177.584 0.135 0.000 1.201 187 A CA 1.134 53.230 52.037 0.097 0.000 0.843 187 A CB -0.029 19.024 19.000 0.090 0.000 0.873 187 A HN 0.319 nan 8.150 nan 0.000 0.492 188 A N 0.500 123.368 122.820 0.081 0.000 1.972 188 A HA -0.159 4.163 4.320 0.004 0.000 0.219 188 A C 1.658 179.277 177.584 0.057 0.000 1.169 188 A CA 1.686 53.759 52.037 0.060 0.000 0.635 188 A CB -0.330 18.694 19.000 0.040 0.000 0.810 188 A HN 0.460 nan 8.150 nan 0.000 0.446 189 D N -1.586 118.856 120.400 0.071 0.000 2.144 189 D HA -0.151 4.491 4.640 0.004 0.000 0.200 189 D C 1.663 178.014 176.300 0.086 0.000 0.978 189 D CA 1.570 55.609 54.000 0.064 0.000 0.833 189 D CB -0.385 40.453 40.800 0.063 0.000 0.961 189 D HN 0.655 nan 8.370 nan 0.000 0.470 190 Y N 1.635 121.934 120.300 -0.002 0.000 2.242 190 Y HA -0.088 4.465 4.550 0.004 0.000 0.291 190 Y C 2.126 178.022 175.900 -0.006 0.000 1.137 190 Y CA 1.116 59.213 58.100 -0.005 0.000 1.181 190 Y CB -0.343 38.114 38.460 -0.006 0.000 0.989 190 Y HN -0.127 nan 8.280 nan 0.000 0.527 191 L N -0.053 121.097 121.223 -0.122 0.000 2.072 191 L HA -0.145 4.197 4.340 0.004 0.000 0.205 191 L C 2.338 179.116 176.870 -0.154 0.000 1.079 191 L CA 1.378 56.096 54.840 -0.204 0.000 0.752 191 L CB -0.496 41.533 42.059 -0.050 0.000 0.906 191 L HN 0.066 nan 8.230 nan 0.000 0.436 192 K N -0.144 120.210 120.400 -0.077 0.000 2.211 192 K HA -0.221 4.101 4.320 0.004 0.000 0.203 192 K C 2.110 178.669 176.600 -0.068 0.000 1.050 192 K CA 1.059 57.315 56.287 -0.052 0.000 0.945 192 K CB -0.013 32.477 32.500 -0.017 0.000 0.732 192 K HN 0.135 nan 8.250 nan 0.000 0.451 193 Q N 1.401 121.145 119.800 -0.094 0.000 2.119 193 Q HA -0.069 4.273 4.340 0.004 0.000 0.201 193 Q C 1.748 177.666 176.000 -0.137 0.000 0.972 193 Q CA 1.368 57.115 55.803 -0.093 0.000 0.847 193 Q CB -0.170 28.526 28.738 -0.070 0.000 0.903 193 Q HN 0.279 nan 8.270 nan 0.000 0.433 194 L N -1.423 119.659 121.223 -0.235 0.000 2.141 194 L HA 0.055 4.397 4.340 0.004 0.000 0.209 194 L C 1.293 178.088 176.870 -0.126 0.000 1.094 194 L CA 1.070 55.775 54.840 -0.226 0.000 0.763 194 L CB -0.160 41.695 42.059 -0.341 0.000 0.908 194 L HN 0.594 nan 8.230 nan 0.000 0.437 195 G N -1.381 107.358 108.800 -0.101 0.000 2.407 195 G HA2 -0.005 3.957 3.960 0.004 0.000 0.210 195 G HA3 -0.005 3.957 3.960 0.004 0.000 0.210 195 G C 0.068 174.946 174.900 -0.037 0.000 1.015 195 G CA -0.270 44.799 45.100 -0.053 0.000 0.807 195 G HN 0.349 nan 8.290 nan 0.000 0.539 196 A N 0.595 123.384 122.820 -0.051 0.000 2.362 196 A HA 0.752 5.074 4.320 0.004 0.000 0.276 196 A C 1.423 179.003 177.584 -0.007 0.000 1.153 196 A CA 0.922 52.942 52.037 -0.028 0.000 0.813 196 A CB 0.686 19.662 19.000 -0.040 0.000 1.081 196 A HN 0.687 nan 8.150 nan 0.000 0.507 197 S N 1.520 117.228 115.700 0.013 0.000 2.395 197 S HA -0.009 4.463 4.470 0.004 0.000 0.225 197 S C 0.507 175.124 174.600 0.028 0.000 1.027 197 S CA 1.170 59.383 58.200 0.022 0.000 0.965 197 S CB -0.025 63.197 63.200 0.035 0.000 0.812 197 S HN 0.824 nan 8.310 nan 0.000 0.482 198 E N 0.349 120.572 120.200 0.039 0.000 2.256 198 E HA 0.477 4.829 4.350 0.004 0.000 0.268 198 E C -1.687 174.940 176.600 0.046 0.000 0.877 198 E CA -0.396 56.033 56.400 0.049 0.000 0.757 198 E CB 2.527 32.271 29.700 0.074 0.000 1.183 198 E HN -0.107 nan 8.360 nan 0.000 0.418 199 V N 4.963 124.901 119.914 0.039 0.000 2.328 199 V HA 0.413 4.535 4.120 0.004 0.000 0.278 199 V C 0.072 176.194 176.094 0.047 0.000 1.021 199 V CA -0.515 61.806 62.300 0.034 0.000 0.838 199 V CB 0.183 32.022 31.823 0.027 0.000 0.999 199 V HN 0.534 nan 8.190 nan 0.000 0.447 200 I N 2.398 123.001 120.570 0.055 0.000 3.100 200 I HA 0.868 5.040 4.170 0.004 0.000 0.312 200 I C 0.540 176.686 176.117 0.047 0.000 1.063 200 I CA -0.548 60.792 61.300 0.068 0.000 1.031 200 I CB 2.134 40.208 38.000 0.123 0.000 1.243 200 I HN 0.547 nan 8.210 nan 0.000 0.483 201 S N 1.324 117.054 115.700 0.050 0.000 2.681 201 S HA 0.380 4.852 4.470 0.004 0.000 0.270 201 S C 0.838 175.460 174.600 0.036 0.000 1.209 201 S CA -0.614 57.607 58.200 0.035 0.000 0.988 201 S CB 1.471 64.689 63.200 0.030 0.000 1.006 201 S HN 0.829 nan 8.310 nan 0.000 0.558 202 R N 0.181 120.696 120.500 0.025 0.000 2.189 202 R HA -0.047 4.295 4.340 0.004 0.000 0.223 202 R C 1.316 177.642 176.300 0.043 0.000 1.092 202 R CA 1.094 57.212 56.100 0.029 0.000 0.989 202 R CB -0.159 30.156 30.300 0.025 0.000 0.876 202 R HN 0.709 nan 8.270 nan 0.000 0.457 203 E N 0.513 120.728 120.200 0.027 0.000 2.208 203 E HA -0.138 4.214 4.350 0.004 0.000 0.193 203 E C 1.168 177.791 176.600 0.039 0.000 0.988 203 E CA 0.712 57.116 56.400 0.005 0.000 0.828 203 E CB -0.070 29.623 29.700 -0.011 0.000 0.763 203 E HN 0.410 nan 8.360 nan 0.000 0.478 204 D N 0.682 121.128 120.400 0.078 0.000 2.178 204 D HA -0.078 4.564 4.640 0.004 0.000 0.202 204 D C 2.045 178.481 176.300 0.226 0.000 0.974 204 D CA 0.630 54.709 54.000 0.131 0.000 0.841 204 D CB 0.258 41.149 40.800 0.151 0.000 0.953 204 D HN 0.050 nan 8.370 nan 0.000 0.478 205 V N -0.593 119.448 119.914 0.211 0.000 2.331 205 V HA -0.108 4.014 4.120 0.004 0.000 0.242 205 V C 0.470 176.736 176.094 0.286 0.000 1.034 205 V CA 0.779 63.236 62.300 0.262 0.000 1.027 205 V CB -0.199 31.659 31.823 0.059 0.000 0.667 205 V HN 0.145 nan 8.190 nan 0.000 0.457 206 Y N 0.121 120.464 120.300 0.071 0.000 2.307 206 Y HA 0.555 5.107 4.550 0.004 0.000 0.323 206 Y C -0.402 175.521 175.900 0.039 0.000 1.100 206 Y CA -0.809 57.323 58.100 0.053 0.000 1.140 206 Y CB 1.752 40.234 38.460 0.036 0.000 1.159 206 Y HN 0.090 nan 8.280 nan 0.000 0.436 207 D N 2.103 122.252 120.400 -0.419 0.000 1.852 207 D HA 0.078 4.720 4.640 0.004 0.000 0.559 207 D C 1.659 177.772 176.300 -0.313 0.000 0.873 207 D CA 0.937 54.663 54.000 -0.457 0.000 1.045 207 D CB -0.088 40.591 40.800 -0.201 0.000 1.579 207 D HN 0.714 nan 8.370 nan 0.000 0.509 208 G N 0.353 109.060 108.800 -0.155 0.000 3.061 208 G HA2 0.258 4.220 3.960 0.004 0.000 0.208 208 G HA3 0.258 4.220 3.960 0.004 0.000 0.208 208 G C 0.119 175.001 174.900 -0.030 0.000 1.175 208 G CA 1.118 46.177 45.100 -0.069 0.000 0.812 208 G HN 0.273 nan 8.290 nan 0.000 0.523 209 T N -1.006 113.514 114.554 -0.057 0.000 0.541 209 T HA -0.211 4.141 4.350 0.004 0.000 0.774 209 T C 0.271 175.099 174.700 0.214 0.000 0.992 209 T CA -0.102 62.071 62.100 0.122 0.000 4.077 209 T CB -0.532 68.378 68.868 0.070 0.000 2.303 209 T HN 0.342 nan 8.240 nan 0.000 0.398 210 L N 1.385 122.762 121.223 0.257 0.000 2.514 210 L HA 0.359 4.701 4.340 0.004 0.000 0.280 210 L C 0.877 177.811 176.870 0.106 0.000 1.223 210 L CA 0.246 55.187 54.840 0.170 0.000 0.864 210 L CB 0.093 42.222 42.059 0.117 0.000 1.118 210 L HN 0.413 nan 8.230 nan 0.000 0.494 211 K N 1.166 121.619 120.400 0.088 0.000 2.477 211 K HA 0.476 4.798 4.320 0.004 0.000 0.255 211 K C 0.424 177.057 176.600 0.055 0.000 0.952 211 K CA -0.421 55.899 56.287 0.055 0.000 0.826 211 K CB 2.037 34.560 32.500 0.039 0.000 1.331 211 K HN 0.538 nan 8.250 nan 0.000 0.437 212 A N 1.938 124.776 122.820 0.030 0.000 1.855 212 A HA 0.044 4.367 4.320 0.004 0.000 0.215 212 A C 0.549 178.158 177.584 0.042 0.000 1.191 212 A CA 1.239 53.303 52.037 0.045 0.000 0.613 212 A CB -0.070 18.872 19.000 -0.096 0.000 0.829 212 A HN 0.491 nan 8.150 nan 0.000 0.442 213 L N 0.228 121.445 121.223 -0.011 0.000 2.446 213 L HA 0.374 4.716 4.340 0.004 0.000 0.268 213 L C -0.708 176.157 176.870 -0.008 0.000 0.975 213 L CA -0.451 54.389 54.840 -0.001 0.000 0.848 213 L CB 2.236 44.285 42.059 -0.016 0.000 1.225 213 L HN 0.113 nan 8.230 nan 0.000 0.410 214 S N 1.004 116.705 115.700 0.001 0.000 2.758 214 S HA 0.514 4.986 4.470 0.004 0.000 0.292 214 S C -0.436 174.144 174.600 -0.033 0.000 1.131 214 S CA -0.900 57.294 58.200 -0.011 0.000 0.997 214 S CB 1.260 64.464 63.200 0.006 0.000 1.111 214 S HN 0.372 nan 8.310 nan 0.000 0.552 215 K N 2.050 122.416 120.400 -0.057 0.000 2.447 215 K HA 0.091 4.413 4.320 0.004 0.000 0.281 215 K C 0.020 176.546 176.600 -0.123 0.000 1.031 215 K CA 0.279 56.516 56.287 -0.084 0.000 1.019 215 K CB -0.040 32.401 32.500 -0.099 0.000 0.918 215 K HN 0.379 nan 8.250 nan 0.000 0.476 216 Q N 2.316 122.056 119.800 -0.100 0.000 2.300 216 Q HA -0.056 4.286 4.340 0.004 0.000 0.280 216 Q C 0.315 176.187 176.000 -0.214 0.000 1.033 216 Q CA 0.616 56.353 55.803 -0.111 0.000 0.903 216 Q CB 0.682 29.391 28.738 -0.048 0.000 1.195 216 Q HN 0.585 nan 8.270 nan 0.000 0.386 217 Q N 1.179 120.790 119.800 -0.315 0.000 2.506 217 Q HA 0.069 4.411 4.340 0.004 0.000 0.239 217 Q C 0.662 176.351 176.000 -0.519 0.000 0.782 217 Q CA 0.055 55.478 55.803 -0.633 0.000 0.972 217 Q CB 0.874 28.794 28.738 -1.362 0.000 1.304 217 Q HN 0.736 nan 8.270 nan 0.000 0.534 218 W N 0.356 121.652 121.300 -0.006 0.000 2.835 218 W HA 0.256 4.918 4.660 0.003 0.000 0.278 218 W C 1.268 177.782 176.519 -0.009 0.000 1.075 218 W CA 0.380 57.719 57.345 -0.009 0.000 1.439 218 W CB 0.591 30.038 29.460 -0.022 0.000 0.927 218 W HN 0.327 nan 8.180 nan 0.000 0.604 219 Q N -0.350 119.556 119.800 0.178 0.000 2.540 219 Q HA -0.205 4.137 4.340 0.004 0.000 0.186 219 Q C 0.498 176.543 176.000 0.075 0.000 2.876 219 Q CA 2.189 58.056 55.803 0.106 0.000 0.213 219 Q CB -1.794 27.007 28.738 0.105 0.000 0.199 219 Q HN 0.251 nan 8.270 nan 0.000 0.403 220 G N 0.146 108.991 108.800 0.074 0.000 2.569 220 G HA2 0.805 4.768 3.960 0.004 0.000 0.300 220 G HA3 0.805 4.768 3.960 0.004 0.000 0.300 220 G C -1.462 173.408 174.900 -0.050 0.000 1.269 220 G CA -0.003 45.088 45.100 -0.015 0.000 0.959 220 G HN 0.858 nan 8.290 nan 0.000 0.478 221 A N -0.061 122.693 122.820 -0.110 0.000 2.456 221 A HA 0.596 4.918 4.320 0.004 0.000 0.288 221 A C -1.093 176.394 177.584 -0.162 0.000 1.042 221 A CA -0.408 51.530 52.037 -0.166 0.000 0.738 221 A CB 1.599 20.497 19.000 -0.170 0.000 1.266 221 A HN 1.146 nan 8.150 nan 0.000 0.407 222 V N 2.232 122.038 119.914 -0.181 0.000 2.385 222 V HA 0.376 4.499 4.120 0.004 0.000 0.269 222 V C -0.307 175.695 176.094 -0.153 0.000 1.043 222 V CA 0.084 62.290 62.300 -0.157 0.000 0.906 222 V CB 1.138 32.867 31.823 -0.157 0.000 0.995 222 V HN 0.896 nan 8.190 nan 0.000 0.467 223 D N 6.543 126.865 120.400 -0.130 0.000 2.412 223 D HA 0.383 5.025 4.640 0.004 0.000 0.276 223 D C -1.757 174.480 176.300 -0.106 0.000 1.196 223 D CA -1.476 52.449 54.000 -0.124 0.000 0.905 223 D CB 1.628 42.358 40.800 -0.117 0.000 1.081 223 D HN 0.286 nan 8.370 nan 0.000 0.502 224 P HA 0.023 nan 4.420 nan 0.000 0.249 224 P C -0.316 176.917 177.300 -0.113 0.000 1.241 224 P CA 0.135 63.171 63.100 -0.107 0.000 0.781 224 P CB 0.336 31.972 31.700 -0.106 0.000 1.088 225 V N 0.134 119.987 119.914 -0.103 0.000 2.327 225 V HA 0.434 4.556 4.120 0.004 0.000 0.272 225 V C 1.163 177.208 176.094 -0.082 0.000 1.019 225 V CA -0.511 61.734 62.300 -0.092 0.000 0.814 225 V CB 0.913 32.688 31.823 -0.080 0.000 1.040 225 V HN 0.071 nan 8.190 nan 0.000 0.440 226 G N 2.454 111.208 108.800 -0.076 0.000 2.873 226 G HA2 0.628 4.590 3.960 0.004 0.000 0.170 226 G HA3 0.628 4.590 3.960 0.004 0.000 0.170 226 G C 0.765 175.620 174.900 -0.076 0.000 1.608 226 G CA 0.562 45.620 45.100 -0.070 0.000 1.084 226 G HN 1.461 nan 8.290 nan 0.000 0.563 227 G N -0.559 108.199 108.800 -0.069 0.000 2.512 227 G HA2 -0.276 3.686 3.960 0.004 0.000 0.254 227 G HA3 -0.276 3.686 3.960 0.004 0.000 0.254 227 G C 1.036 175.853 174.900 -0.139 0.000 1.199 227 G CA 0.742 45.795 45.100 -0.079 0.000 0.941 227 G HN 0.677 nan 8.290 nan 0.000 0.569 228 K N 0.296 120.575 120.400 -0.203 0.000 2.217 228 K HA 0.015 4.337 4.320 0.004 0.000 0.202 228 K C 2.585 178.738 176.600 -0.746 0.000 1.051 228 K CA 1.280 57.312 56.287 -0.426 0.000 0.952 228 K CB -0.076 32.170 32.500 -0.424 0.000 0.736 228 K HN 0.519 nan 8.250 nan 0.000 0.453 229 Q N 0.950 120.453 119.800 -0.495 0.000 2.124 229 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 229 Q C 2.119 178.005 176.000 -0.189 0.000 0.977 229 Q CA 1.032 56.651 55.803 -0.307 0.000 0.850 229 Q CB 0.035 28.743 28.738 -0.051 0.000 0.901 229 Q HN 0.197 nan 8.270 nan 0.000 0.429 230 L N 0.510 121.639 121.223 -0.157 0.000 2.046 230 L HA -0.075 4.267 4.340 0.004 0.000 0.208 230 L C 2.145 178.971 176.870 -0.073 0.000 1.077 230 L CA 2.153 56.935 54.840 -0.096 0.000 0.747 230 L CB -0.759 41.256 42.059 -0.073 0.000 0.896 230 L HN 0.203 nan 8.230 nan 0.000 0.432 231 A N -1.812 120.945 122.820 -0.105 0.000 1.930 231 A HA -0.183 4.139 4.320 0.004 0.000 0.217 231 A C 2.514 180.081 177.584 -0.028 0.000 1.175 231 A CA 1.759 53.765 52.037 -0.052 0.000 0.627 231 A CB -0.936 18.023 19.000 -0.069 0.000 0.815 231 A HN 0.503 nan 8.150 nan 0.000 0.443 232 S N -0.831 114.829 115.700 -0.066 0.000 2.436 232 S HA -0.010 4.462 4.470 0.004 0.000 0.228 232 S C 1.866 176.530 174.600 0.106 0.000 1.014 232 S CA 0.888 59.121 58.200 0.055 0.000 0.950 232 S CB -0.359 62.943 63.200 0.170 0.000 0.784 232 S HN 0.498 nan 8.310 nan 0.000 0.504 233 L N 1.176 122.441 121.223 0.070 0.000 2.056 233 L HA 0.067 4.409 4.340 0.004 0.000 0.207 233 L C 1.934 178.860 176.870 0.094 0.000 1.078 233 L CA 1.628 56.536 54.840 0.113 0.000 0.749 233 L CB -1.084 40.970 42.059 -0.007 0.000 0.901 233 L HN 0.386 nan 8.230 nan 0.000 0.433 234 L N 0.532 121.763 121.223 0.014 0.000 2.127 234 L HA -0.205 4.137 4.340 0.004 0.000 0.211 234 L C 2.757 179.595 176.870 -0.053 0.000 1.089 234 L CA 1.555 56.360 54.840 -0.058 0.000 0.757 234 L CB -0.370 41.632 42.059 -0.094 0.000 0.899 234 L HN 0.450 nan 8.230 nan 0.000 0.434 235 S N -1.282 114.426 115.700 0.013 0.000 2.489 235 S HA -0.083 4.389 4.470 0.004 0.000 0.228 235 S C 1.466 176.085 174.600 0.032 0.000 0.995 235 S CA 0.349 58.563 58.200 0.023 0.000 0.934 235 S CB -0.150 63.080 63.200 0.049 0.000 0.771 235 S HN 0.376 nan 8.310 nan 0.000 0.522 236 K N 0.973 121.421 120.400 0.081 0.000 2.493 236 K HA 0.337 4.659 4.320 0.004 0.000 0.207 236 K C -0.651 176.005 176.600 0.094 0.000 1.033 236 K CA -0.209 56.120 56.287 0.069 0.000 1.161 236 K CB 0.240 32.828 32.500 0.147 0.000 0.873 236 K HN 0.343 nan 8.250 nan 0.000 0.491 237 I N 1.429 122.038 120.570 0.064 0.000 2.385 237 I HA 0.168 4.340 4.170 0.004 0.000 0.294 237 I C 0.687 176.813 176.117 0.015 0.000 0.988 237 I CA -0.593 60.741 61.300 0.058 0.000 1.265 237 I CB 1.279 39.276 38.000 -0.005 0.000 1.388 237 I HN 0.187 nan 8.210 nan 0.000 0.480 238 Q N 3.142 122.962 119.800 0.033 0.000 2.535 238 Q HA 0.045 4.387 4.340 0.004 0.000 0.228 238 Q C -0.915 175.121 176.000 0.060 0.000 1.062 238 Q CA -0.260 55.572 55.803 0.047 0.000 0.967 238 Q CB 0.664 29.435 28.738 0.055 0.000 1.273 238 Q HN 0.487 nan 8.270 nan 0.000 0.554 239 Y N 0.510 120.801 120.300 -0.014 0.000 2.712 239 Y HA 0.125 4.676 4.550 0.003 0.000 0.333 239 Y C 1.114 177.009 175.900 -0.008 0.000 1.225 239 Y CA 1.786 59.879 58.100 -0.012 0.000 1.499 239 Y CB 0.391 38.846 38.460 -0.008 0.000 1.288 239 Y HN 0.860 nan 8.280 nan 0.000 0.575 240 G N 3.510 112.023 108.800 -0.478 0.000 2.179 240 G HA2 -0.245 3.717 3.960 0.004 0.000 0.257 240 G HA3 -0.245 3.717 3.960 0.004 0.000 0.257 240 G C 0.450 175.279 174.900 -0.117 0.000 1.010 240 G CA 0.191 45.129 45.100 -0.270 0.000 0.736 240 G HN 1.205 nan 8.290 nan 0.000 0.513 241 G N -0.712 108.019 108.800 -0.116 0.000 2.588 241 G HA2 0.792 4.754 3.960 0.004 0.000 0.281 241 G HA3 0.792 4.754 3.960 0.004 0.000 0.281 241 G C 0.217 175.066 174.900 -0.086 0.000 1.236 241 G CA 0.624 45.685 45.100 -0.066 0.000 0.969 241 G HN 1.746 nan 8.290 nan 0.000 0.504 242 S N -2.050 113.610 115.700 -0.068 0.000 2.536 242 S HA 0.610 5.082 4.470 0.004 0.000 0.271 242 S C -1.307 173.249 174.600 -0.073 0.000 1.134 242 S CA -0.742 57.415 58.200 -0.071 0.000 0.897 242 S CB 1.975 65.140 63.200 -0.060 0.000 1.094 242 S HN 0.698 nan 8.310 nan 0.000 0.473 243 V N 1.543 121.415 119.914 -0.069 0.000 2.487 243 V HA 0.820 4.942 4.120 0.004 0.000 0.298 243 V C 0.211 176.268 176.094 -0.062 0.000 1.028 243 V CA -0.598 61.658 62.300 -0.073 0.000 0.860 243 V CB 1.438 33.219 31.823 -0.070 0.000 0.991 243 V HN 1.251 nan 8.190 nan 0.000 0.427 244 A N 4.659 127.429 122.820 -0.083 0.000 2.260 244 A HA 0.724 5.047 4.320 0.004 0.000 0.308 244 A C 0.452 177.990 177.584 -0.077 0.000 1.254 244 A CA -0.318 51.672 52.037 -0.079 0.000 0.874 244 A CB 0.964 19.904 19.000 -0.100 0.000 1.153 244 A HN 0.650 nan 8.150 nan 0.000 0.527 245 V N 2.586 122.464 119.914 -0.060 0.000 2.442 245 V HA 0.081 4.203 4.120 0.004 0.000 0.195 245 V C 2.012 178.066 176.094 -0.066 0.000 1.094 245 V CA 1.489 63.755 62.300 -0.058 0.000 1.202 245 V CB -1.153 30.647 31.823 -0.038 0.000 0.756 245 V HN 2.005 nan 8.190 nan 0.000 0.479 246 S N -0.794 114.873 115.700 -0.055 0.000 2.206 246 S HA -0.135 4.337 4.470 0.004 0.000 0.241 246 S C 0.530 175.095 174.600 -0.058 0.000 1.163 246 S CA 0.870 59.037 58.200 -0.055 0.000 1.532 246 S CB -2.208 60.952 63.200 -0.067 0.000 1.946 246 S HN 1.977 nan 8.310 nan 0.000 0.590 247 G N 0.617 109.374 108.800 -0.071 0.000 2.452 247 G HA2 0.702 4.664 3.960 0.004 0.000 0.324 247 G HA3 0.702 4.664 3.960 0.004 0.000 0.324 247 G C 0.099 174.951 174.900 -0.080 0.000 1.214 247 G CA -0.485 44.562 45.100 -0.090 0.000 0.947 247 G HN 1.132 nan 8.290 nan 0.000 0.478 248 L N 0.185 121.359 121.223 -0.082 0.000 2.808 248 L HA 0.347 4.689 4.340 0.004 0.000 0.246 248 L C 1.179 178.011 176.870 -0.063 0.000 1.153 248 L CA -0.403 54.404 54.840 -0.055 0.000 0.956 248 L CB -0.538 41.508 42.059 -0.021 0.000 1.270 248 L HN 0.382 nan 8.230 nan 0.000 0.528 249 T N -2.019 112.468 114.554 -0.111 0.000 2.900 249 T HA 0.468 4.820 4.350 0.004 0.000 0.307 249 T C 1.238 175.901 174.700 -0.061 0.000 1.065 249 T CA 0.122 62.158 62.100 -0.105 0.000 1.105 249 T CB 0.935 69.696 68.868 -0.179 0.000 0.979 249 T HN 0.855 nan 8.240 nan 0.000 0.544 250 G N 0.364 109.146 108.800 -0.030 0.000 2.176 250 G HA2 0.328 4.290 3.960 0.004 0.000 0.252 250 G HA3 0.328 4.290 3.960 0.004 0.000 0.252 250 G C 0.655 175.549 174.900 -0.010 0.000 1.024 250 G CA 0.092 45.186 45.100 -0.010 0.000 0.755 250 G HN 2.517 nan 8.290 nan 0.000 0.507 251 G N -2.535 106.260 108.800 -0.008 0.000 2.674 251 G HA2 0.477 4.439 3.960 0.004 0.000 0.686 251 G HA3 0.477 4.439 3.960 0.004 0.000 0.686 251 G C 0.674 175.564 174.900 -0.017 0.000 1.195 251 G CA 0.680 45.775 45.100 -0.008 0.000 0.776 251 G HN 1.806 nan 8.290 nan 0.000 0.654 252 G N -0.658 108.137 108.800 -0.009 0.000 3.277 252 G HA2 0.482 4.445 3.960 0.004 0.000 0.243 252 G HA3 0.482 4.445 3.960 0.004 0.000 0.243 252 G C 0.259 175.150 174.900 -0.014 0.000 1.107 252 G CA 0.711 45.805 45.100 -0.010 0.000 0.771 252 G HN 0.706 nan 8.290 nan 0.000 0.544 253 E N 0.655 120.845 120.200 -0.017 0.000 2.129 253 E HA 0.503 4.855 4.350 0.004 0.000 0.268 253 E C -0.879 175.702 176.600 -0.032 0.000 0.900 253 E CA -0.369 56.020 56.400 -0.018 0.000 0.755 253 E CB 1.742 31.436 29.700 -0.010 0.000 1.117 253 E HN -0.109 nan 8.360 nan 0.000 0.410 254 V N 7.334 127.230 119.914 -0.029 0.000 2.313 254 V HA 0.351 4.473 4.120 0.004 0.000 0.278 254 V C -1.955 174.126 176.094 -0.020 0.000 1.017 254 V CA -1.469 60.811 62.300 -0.034 0.000 0.823 254 V CB 1.229 33.038 31.823 -0.023 0.000 1.010 254 V HN 0.676 nan 8.190 nan 0.000 0.443 255 P HA 0.377 nan 4.420 nan 0.000 0.225 255 P C 0.050 177.363 177.300 0.021 0.000 1.813 255 P CA 0.011 63.110 63.100 -0.003 0.000 1.013 255 P CB 0.510 32.208 31.700 -0.004 0.000 1.961 256 A N 1.684 124.527 122.820 0.038 0.000 2.366 256 A HA 0.470 4.793 4.320 0.004 0.000 0.249 256 A C 0.428 178.074 177.584 0.102 0.000 1.084 256 A CA 0.156 52.252 52.037 0.100 0.000 0.794 256 A CB 0.110 19.201 19.000 0.151 0.000 1.034 256 A HN 0.320 nan 8.150 nan 0.000 0.491 257 T N 2.015 116.668 114.554 0.166 0.000 3.317 257 T HA 0.276 4.628 4.350 0.004 0.000 0.361 257 T C 1.012 175.816 174.700 0.175 0.000 1.499 257 T CA 0.299 62.498 62.100 0.165 0.000 1.529 257 T CB 0.477 69.480 68.868 0.225 0.000 0.997 257 T HN 1.236 nan 8.240 nan 0.000 0.624 258 V N 1.775 121.725 119.914 0.061 0.000 2.075 258 V HA -0.439 3.683 4.120 0.004 0.000 0.162 258 V C 1.608 177.743 176.094 0.069 0.000 1.271 258 V CA 2.381 64.662 62.300 -0.031 0.000 1.535 258 V CB -0.813 30.830 31.823 -0.300 0.000 1.369 258 V HN 0.920 nan 8.190 nan 0.000 0.605 259 Y N 0.270 120.666 120.300 0.160 0.000 2.181 259 Y HA -0.077 4.475 4.550 0.003 0.000 0.288 259 Y C 0.250 176.193 175.900 0.071 0.000 1.146 259 Y CA 2.058 60.219 58.100 0.102 0.000 1.164 259 Y CB -2.089 36.409 38.460 0.063 0.000 0.982 259 Y HN 0.436 nan 8.280 nan 0.000 0.515 260 P HA -0.172 nan 4.420 nan 0.000 0.218 260 P C 1.079 178.275 177.300 -0.173 0.000 1.148 260 P CA 1.658 64.717 63.100 -0.068 0.000 0.822 260 P CB -0.222 31.339 31.700 -0.232 0.000 0.784 261 F N -0.499 119.445 119.950 -0.010 0.000 2.098 261 F HA -0.050 4.478 4.527 0.003 0.000 0.294 261 F C 2.271 178.043 175.800 -0.047 0.000 1.107 261 F CA 0.991 58.964 58.000 -0.045 0.000 1.234 261 F CB -1.240 37.728 39.000 -0.054 0.000 1.002 261 F HN -0.161 nan 8.300 nan 0.000 0.472 262 I N -1.865 118.806 120.570 0.167 0.000 2.500 262 I HA -0.090 4.082 4.170 0.004 0.000 0.252 262 I C 1.672 177.844 176.117 0.090 0.000 1.142 262 I CA 1.632 62.986 61.300 0.090 0.000 1.451 262 I CB -0.491 37.533 38.000 0.040 0.000 1.093 262 I HN 0.085 nan 8.210 nan 0.000 0.430 263 L N -0.076 121.216 121.223 0.115 0.000 2.515 263 L HA 0.268 4.610 4.340 0.004 0.000 0.223 263 L C 2.331 179.291 176.870 0.150 0.000 1.079 263 L CA 0.336 55.261 54.840 0.142 0.000 0.857 263 L CB -0.070 42.093 42.059 0.173 0.000 1.050 263 L HN 0.066 nan 8.230 nan 0.000 0.476 264 R N -0.339 120.181 120.500 0.035 0.000 2.404 264 R HA 0.235 4.577 4.340 0.004 0.000 0.237 264 R C 0.989 176.962 176.300 -0.544 0.000 0.907 264 R CA 0.550 56.600 56.100 -0.084 0.000 1.063 264 R CB 0.876 31.158 30.300 -0.030 0.000 1.134 264 R HN 0.267 nan 8.270 nan 0.000 0.529 265 G N 1.748 110.341 108.800 -0.344 0.000 2.198 265 G HA2 -0.246 3.717 3.960 0.004 0.000 0.260 265 G HA3 -0.246 3.717 3.960 0.004 0.000 0.260 265 G C 0.139 174.869 174.900 -0.283 0.000 1.025 265 G CA 0.174 45.066 45.100 -0.346 0.000 0.769 265 G HN 0.114 nan 8.290 nan 0.000 0.507 266 V N 0.969 120.720 119.914 -0.273 0.000 2.686 266 V HA 0.582 4.705 4.120 0.004 0.000 0.295 266 V C 0.918 176.882 176.094 -0.217 0.000 1.055 266 V CA 0.391 62.513 62.300 -0.297 0.000 1.050 266 V CB 1.598 33.165 31.823 -0.426 0.000 0.984 266 V HN 1.058 nan 8.190 nan 0.000 0.482 267 S N 4.867 120.499 115.700 -0.114 0.000 2.502 267 S HA 0.665 5.137 4.470 0.004 0.000 0.304 267 S C -0.969 173.669 174.600 0.064 0.000 1.097 267 S CA -0.742 57.491 58.200 0.055 0.000 1.045 267 S CB 1.584 64.802 63.200 0.031 0.000 1.019 267 S HN 0.529 nan 8.310 nan 0.000 0.481 268 L N 4.157 125.528 121.223 0.246 0.000 2.270 268 L HA 0.512 4.854 4.340 0.004 0.000 0.286 268 L C -1.089 175.830 176.870 0.082 0.000 1.059 268 L CA -0.565 54.376 54.840 0.168 0.000 0.839 268 L CB -0.005 42.241 42.059 0.311 0.000 1.221 268 L HN 0.747 nan 8.230 nan 0.000 0.431 269 L N 4.630 125.867 121.223 0.023 0.000 2.292 269 L HA 0.595 4.937 4.340 0.004 0.000 0.284 269 L C 0.866 177.727 176.870 -0.015 0.000 1.065 269 L CA -0.426 54.412 54.840 -0.002 0.000 0.806 269 L CB 1.174 43.219 42.059 -0.024 0.000 1.175 269 L HN 0.673 nan 8.230 nan 0.000 0.431 270 G N 3.647 112.439 108.800 -0.013 0.000 2.322 270 G HA2 0.621 4.583 3.960 0.004 0.000 0.309 270 G HA3 0.621 4.583 3.960 0.004 0.000 0.309 270 G C -0.815 174.069 174.900 -0.026 0.000 1.121 270 G CA -0.347 44.742 45.100 -0.019 0.000 0.886 270 G HN 0.357 nan 8.290 nan 0.000 0.447 271 I N 1.836 122.384 120.570 -0.038 0.000 2.339 271 I HA 0.260 4.432 4.170 0.004 0.000 0.290 271 I C -0.707 175.390 176.117 -0.033 0.000 0.994 271 I CA -0.510 60.761 61.300 -0.048 0.000 1.191 271 I CB 2.139 40.091 38.000 -0.081 0.000 1.343 271 I HN 0.404 nan 8.210 nan 0.000 0.458 272 D N 3.063 123.454 120.400 -0.016 0.000 2.453 272 D HA 0.260 4.902 4.640 0.004 0.000 0.238 272 D C 0.907 177.214 176.300 0.011 0.000 1.088 272 D CA -0.257 53.741 54.000 -0.002 0.000 0.854 272 D CB 1.166 41.977 40.800 0.018 0.000 1.076 272 D HN 0.461 nan 8.370 nan 0.000 0.533 273 S N 1.589 117.303 115.700 0.022 0.000 2.489 273 S HA -0.081 4.391 4.470 0.004 0.000 0.228 273 S C 1.759 176.297 174.600 -0.104 0.000 0.995 273 S CA 0.412 58.686 58.200 0.123 0.000 0.934 273 S CB -0.156 63.166 63.200 0.203 0.000 0.771 273 S HN 0.322 nan 8.310 nan 0.000 0.522 274 V N -0.171 119.621 119.914 -0.204 0.000 2.261 274 V HA -0.090 4.032 4.120 0.004 0.000 0.246 274 V C 1.157 176.738 176.094 -0.854 0.000 1.047 274 V CA 1.405 63.413 62.300 -0.485 0.000 1.015 274 V CB -0.916 30.681 31.823 -0.376 0.000 0.642 274 V HN 0.610 nan 8.190 nan 0.000 0.446 275 Y N -0.857 119.242 120.300 -0.335 0.000 2.617 275 Y HA 0.433 4.985 4.550 0.003 0.000 0.328 275 Y C 0.483 176.240 175.900 -0.238 0.000 0.946 275 Y CA -1.086 56.780 58.100 -0.390 0.000 1.241 275 Y CB 0.646 39.003 38.460 -0.172 0.000 1.226 275 Y HN 0.185 nan 8.280 nan 0.000 0.582 276 C N 3.633 122.846 119.300 -0.146 0.000 2.576 276 C HA 0.361 4.823 4.460 0.004 0.000 0.401 276 C C -1.602 173.438 174.990 0.085 0.000 1.314 276 C CA -1.747 57.292 59.018 0.036 0.000 1.855 276 C CB -0.270 27.584 27.740 0.190 0.000 2.537 276 C HN 0.395 nan 8.230 nan 0.000 0.578 280 V N 1.410 121.399 119.914 0.124 0.000 2.599 280 V HA 0.134 4.256 4.120 0.004 0.000 0.245 280 V C 2.556 178.716 176.094 0.110 0.000 1.046 280 V CA 1.572 63.923 62.300 0.086 0.000 1.065 280 V CB -0.454 31.418 31.823 0.082 0.000 0.703 280 V HN 0.161 nan 8.190 nan 0.000 0.464 281 R N 0.884 121.532 120.500 0.246 0.000 2.096 281 R HA -0.211 4.131 4.340 0.004 0.000 0.240 281 R C 2.244 178.810 176.300 0.442 0.000 1.139 281 R CA 1.957 58.323 56.100 0.443 0.000 0.952 281 R CB -0.454 30.071 30.300 0.375 0.000 0.854 281 R HN 0.480 nan 8.270 nan 0.000 0.436 282 A N 0.233 123.224 122.820 0.285 0.000 1.969 282 A HA -0.021 4.301 4.320 0.004 0.000 0.218 282 A C 2.248 179.940 177.584 0.179 0.000 1.169 282 A CA 1.461 53.639 52.037 0.236 0.000 0.635 282 A CB -0.511 18.581 19.000 0.153 0.000 0.810 282 A HN 0.548 nan 8.150 nan 0.000 0.445 283 A N -0.708 122.173 122.820 0.101 0.000 1.968 283 A HA 0.125 4.447 4.320 0.004 0.000 0.217 283 A C 2.156 179.690 177.584 -0.083 0.000 1.169 283 A CA 1.505 53.551 52.037 0.016 0.000 0.638 283 A CB -0.584 18.411 19.000 -0.010 0.000 0.812 283 A HN 0.313 nan 8.150 nan 0.000 0.446 284 V N -2.342 117.488 119.914 -0.141 0.000 2.323 284 V HA -0.232 3.890 4.120 0.004 0.000 0.244 284 V C 2.188 178.186 176.094 -0.160 0.000 1.041 284 V CA 1.508 63.625 62.300 -0.305 0.000 1.025 284 V CB -0.973 30.548 31.823 -0.503 0.000 0.656 284 V HN 0.789 nan 8.190 nan 0.000 0.451 285 W N 0.334 121.645 121.300 0.018 0.000 2.374 285 W HA -0.165 4.496 4.660 0.002 0.000 0.288 285 W C 2.522 179.019 176.519 -0.036 0.000 1.218 285 W CA 1.534 58.883 57.345 0.007 0.000 1.245 285 W CB 0.003 29.496 29.460 0.055 0.000 1.126 285 W HN 0.211 nan 8.180 nan 0.000 0.545 286 E N -0.095 120.221 120.200 0.193 0.000 2.216 286 E HA -0.030 4.322 4.350 0.004 0.000 0.192 286 E C 1.152 177.784 176.600 0.054 0.000 0.988 286 E CA 0.556 57.025 56.400 0.115 0.000 0.834 286 E CB 0.080 29.835 29.700 0.091 0.000 0.772 286 E HN 0.033 nan 8.360 nan 0.000 0.479 290 S N 0.776 116.512 115.700 0.060 0.000 3.770 290 S HA 0.258 4.730 4.470 0.004 0.000 0.238 290 S C 1.112 175.738 174.600 0.043 0.000 1.143 290 S CA 0.757 58.988 58.200 0.051 0.000 0.869 290 S CB -0.415 62.811 63.200 0.044 0.000 1.057 290 S HN 0.099 nan 8.310 nan 0.000 0.507 291 D N 1.642 122.062 120.400 0.035 0.000 2.144 291 D HA 0.104 4.746 4.640 0.004 0.000 0.200 291 D C 0.863 177.185 176.300 0.036 0.000 0.978 291 D CA 1.010 55.030 54.000 0.034 0.000 0.833 291 D CB -0.122 40.699 40.800 0.035 0.000 0.961 291 D HN 0.496 nan 8.370 nan 0.000 0.470 292 L N 0.122 121.359 121.223 0.025 0.000 3.255 292 L HA 0.282 4.624 4.340 0.004 0.000 0.293 292 L C 0.168 177.079 176.870 0.069 0.000 1.302 292 L CA -0.324 54.531 54.840 0.027 0.000 0.977 292 L CB 0.632 42.676 42.059 -0.026 0.000 1.390 292 L HN -0.237 nan 8.230 nan 0.000 0.588 293 K N 3.060 123.515 120.400 0.092 0.000 2.334 293 K HA 0.389 4.711 4.320 0.004 0.000 0.265 293 K C -2.403 174.255 176.600 0.097 0.000 1.039 293 K CA -1.712 54.667 56.287 0.152 0.000 0.920 293 K CB 1.419 34.006 32.500 0.145 0.000 1.160 293 K HN -0.115 nan 8.250 nan 0.000 0.451 294 P HA 0.032 nan 4.420 nan 0.000 0.272 294 P C -0.316 176.995 177.300 0.018 0.000 1.223 294 P CA -0.126 62.996 63.100 0.037 0.000 0.784 294 P CB 0.851 32.559 31.700 0.014 0.000 0.923 295 D N 1.080 121.485 120.400 0.008 0.000 2.219 295 D HA -0.126 4.516 4.640 0.004 0.000 0.205 295 D C 1.638 177.932 176.300 -0.010 0.000 0.970 295 D CA 1.578 55.580 54.000 0.002 0.000 0.851 295 D CB 0.079 40.880 40.800 0.001 0.000 0.943 295 D HN 0.431 nan 8.370 nan 0.000 0.488 296 Q N 0.585 120.372 119.800 -0.022 0.000 1.911 296 Q HA 0.087 4.429 4.340 0.004 0.000 0.202 296 Q C 1.816 177.786 176.000 -0.049 0.000 0.976 296 Q CA 0.028 55.811 55.803 -0.034 0.000 0.845 296 Q CB -0.070 28.639 28.738 -0.047 0.000 0.903 296 Q HN 0.022 nan 8.270 nan 0.000 0.437 297 L N -1.463 119.716 121.223 -0.073 0.000 4.373 297 L HA -0.350 3.993 4.340 0.004 0.000 0.371 297 L C 1.117 177.906 176.870 -0.135 0.000 1.222 297 L CA 1.976 56.736 54.840 -0.133 0.000 2.643 297 L CB -1.326 40.651 42.059 -0.137 0.000 1.094 297 L HN 0.442 nan 8.230 nan 0.000 0.692 298 L N -0.038 121.135 121.223 -0.083 0.000 2.558 298 L HA -0.029 4.313 4.340 0.004 0.000 0.225 298 L C 2.010 178.865 176.870 -0.024 0.000 1.128 298 L CA 1.054 55.858 54.840 -0.060 0.000 0.868 298 L CB -0.220 41.814 42.059 -0.041 0.000 1.006 298 L HN 0.309 nan 8.230 nan 0.000 0.454 299 T N -0.376 114.169 114.554 -0.016 0.000 3.023 299 T HA -0.020 4.332 4.350 0.004 0.000 0.266 299 T C 1.828 176.586 174.700 0.097 0.000 1.093 299 T CA 0.766 62.887 62.100 0.034 0.000 1.129 299 T CB -0.029 68.842 68.868 0.005 0.000 0.899 299 T HN 0.106 nan 8.240 nan 0.000 0.491 300 I N 1.219 121.812 120.570 0.039 0.000 2.361 300 I HA -0.061 4.111 4.170 0.004 0.000 0.251 300 I C 0.802 176.962 176.117 0.071 0.000 1.133 300 I CA 0.555 61.901 61.300 0.077 0.000 1.413 300 I CB -0.551 37.441 38.000 -0.013 0.000 1.073 300 I HN 0.012 nan 8.210 nan 0.000 0.424 301 V N 3.004 122.933 119.914 0.024 0.000 2.475 301 V HA -0.150 3.972 4.120 0.004 0.000 0.292 301 V C 1.442 177.552 176.094 0.026 0.000 1.003 301 V CA 0.602 62.912 62.300 0.016 0.000 1.120 301 V CB 0.158 31.981 31.823 0.000 0.000 0.937 301 V HN 0.373 nan 8.190 nan 0.000 0.476 302 D N 5.100 125.509 120.400 0.015 0.000 2.106 302 D HA 0.006 4.648 4.640 0.004 0.000 0.203 302 D C 0.895 177.195 176.300 -0.001 0.000 0.977 302 D CA 0.876 54.873 54.000 -0.006 0.000 0.844 302 D CB 0.581 41.369 40.800 -0.019 0.000 1.002 302 D HN 0.736 nan 8.370 nan 0.000 0.461 303 R N -0.086 120.419 120.500 0.009 0.000 2.663 303 R HA 0.446 4.788 4.340 0.004 0.000 0.267 303 R C -1.312 175.003 176.300 0.025 0.000 1.038 303 R CA -0.838 55.270 56.100 0.013 0.000 0.886 303 R CB 1.173 31.476 30.300 0.006 0.000 1.249 303 R HN -0.187 nan 8.270 nan 0.000 0.463 304 E N 1.991 122.209 120.200 0.030 0.000 2.134 304 E HA 0.407 4.759 4.350 0.004 0.000 0.278 304 E C -1.081 175.537 176.600 0.030 0.000 0.959 304 E CA -0.827 55.599 56.400 0.044 0.000 0.783 304 E CB 1.758 31.494 29.700 0.059 0.000 1.095 304 E HN 0.397 nan 8.360 nan 0.000 0.399 305 V N 2.978 122.909 119.914 0.029 0.000 2.960 305 V HA 0.379 4.501 4.120 0.004 0.000 0.315 305 V C 0.237 176.334 176.094 0.005 0.000 1.087 305 V CA -0.754 61.554 62.300 0.013 0.000 0.982 305 V CB 1.906 33.736 31.823 0.012 0.000 1.039 305 V HN 0.859 nan 8.190 nan 0.000 0.437 306 S N 1.877 117.573 115.700 -0.007 0.000 2.694 306 S HA 0.452 4.924 4.470 0.004 0.000 0.278 306 S C 1.017 175.608 174.600 -0.015 0.000 1.152 306 S CA -0.421 57.768 58.200 -0.018 0.000 1.010 306 S CB 0.840 64.028 63.200 -0.020 0.000 1.104 306 S HN 0.634 nan 8.310 nan 0.000 0.547 307 L N 0.680 121.892 121.223 -0.017 0.000 2.017 307 L HA -0.022 4.320 4.340 0.004 0.000 0.208 307 L C 1.188 178.049 176.870 -0.015 0.000 1.073 307 L CA 1.306 56.140 54.840 -0.009 0.000 0.745 307 L CB -0.415 41.645 42.059 0.001 0.000 0.894 307 L HN 0.821 nan 8.230 nan 0.000 0.432 308 E N 0.298 120.485 120.200 -0.022 0.000 2.349 308 E HA -0.061 4.291 4.350 0.004 0.000 0.265 308 E C 0.302 176.884 176.600 -0.030 0.000 1.064 308 E CA 0.113 56.489 56.400 -0.038 0.000 0.886 308 E CB 1.282 30.958 29.700 -0.041 0.000 1.036 308 E HN 0.331 nan 8.360 nan 0.000 0.413 309 E N 0.121 120.300 120.200 -0.037 0.000 4.223 309 E HA -0.243 4.109 4.350 0.004 0.000 0.379 309 E C 0.726 177.317 176.600 -0.016 0.000 0.610 309 E CA 1.177 57.563 56.400 -0.023 0.000 1.397 309 E CB -1.267 28.424 29.700 -0.015 0.000 1.803 309 E HN 0.651 nan 8.360 nan 0.000 0.385 310 T N -0.166 114.378 114.554 -0.017 0.000 3.023 310 T HA 0.088 4.440 4.350 0.004 0.000 0.266 310 T C -1.528 173.169 174.700 -0.005 0.000 1.093 310 T CA 1.001 63.097 62.100 -0.006 0.000 1.129 310 T CB -0.077 68.791 68.868 -0.000 0.000 0.899 310 T HN 0.227 nan 8.240 nan 0.000 0.491 311 P HA 0.041 nan 4.420 nan 0.000 0.218 311 P C 1.554 178.856 177.300 0.003 0.000 1.149 311 P CA 0.913 64.012 63.100 -0.002 0.000 0.817 311 P CB -0.437 31.253 31.700 -0.017 0.000 0.785 312 G N 0.046 108.845 108.800 -0.002 0.000 2.403 312 G HA2 -0.156 3.806 3.960 0.004 0.000 0.216 312 G HA3 -0.156 3.806 3.960 0.004 0.000 0.216 312 G C 1.613 176.513 174.900 0.001 0.000 1.154 312 G CA 0.737 45.838 45.100 0.001 0.000 0.784 312 G HN 0.308 nan 8.290 nan 0.000 0.538 313 A N 0.178 122.998 122.820 0.001 0.000 2.015 313 A HA 0.185 4.508 4.320 0.004 0.000 0.219 313 A C 2.245 179.830 177.584 0.002 0.000 1.163 313 A CA 1.122 53.161 52.037 0.003 0.000 0.646 313 A CB -0.265 18.739 19.000 0.007 0.000 0.806 313 A HN 0.351 nan 8.150 nan 0.000 0.448 314 L N -0.843 120.381 121.223 0.001 0.000 2.291 314 L HA 0.006 4.348 4.340 0.004 0.000 0.214 314 L C 2.002 178.862 176.870 -0.016 0.000 1.120 314 L CA 1.548 56.385 54.840 -0.005 0.000 0.799 314 L CB -0.110 41.951 42.059 0.003 0.000 0.925 314 L HN 0.273 nan 8.230 nan 0.000 0.446 315 K N -1.255 119.140 120.400 -0.008 0.000 2.323 315 K HA 0.012 4.334 4.320 0.004 0.000 0.197 315 K C 1.302 177.897 176.600 -0.009 0.000 1.043 315 K CA 0.463 56.744 56.287 -0.011 0.000 0.997 315 K CB 0.146 32.645 32.500 -0.002 0.000 0.807 315 K HN 0.220 nan 8.250 nan 0.000 0.497 316 D N 1.154 121.552 120.400 -0.004 0.000 2.149 316 D HA -0.081 4.561 4.640 0.004 0.000 0.201 316 D C 0.826 177.131 176.300 0.007 0.000 0.972 316 D CA 0.625 54.626 54.000 0.002 0.000 0.835 316 D CB 0.000 40.802 40.800 0.003 0.000 0.966 316 D HN 0.057 nan 8.370 nan 0.000 0.476 317 I N -0.012 120.560 120.570 0.004 0.000 3.004 317 I HA -0.058 4.114 4.170 0.004 0.000 0.287 317 I C 1.266 177.366 176.117 -0.028 0.000 1.144 317 I CA 0.159 61.467 61.300 0.014 0.000 1.353 317 I CB 0.576 38.583 38.000 0.012 0.000 1.417 317 I HN 0.135 nan 8.210 nan 0.000 0.602 318 L N 1.242 122.460 121.223 -0.007 0.000 2.888 318 L HA -0.317 4.026 4.340 0.004 0.000 0.410 318 L C 1.243 178.160 176.870 0.079 0.000 0.695 318 L CA 1.342 56.154 54.840 -0.046 0.000 3.192 318 L CB -1.457 40.484 42.059 -0.197 0.000 0.613 318 L HN 0.646 nan 8.230 nan 0.000 0.765 319 Q N 0.986 120.811 119.800 0.042 0.000 2.365 319 Q HA 0.148 4.490 4.340 0.004 0.000 0.203 319 Q C 0.555 176.585 176.000 0.049 0.000 0.929 319 Q CA 0.898 56.726 55.803 0.041 0.000 0.948 319 Q CB 0.012 28.761 28.738 0.019 0.000 1.043 319 Q HN 0.491 nan 8.270 nan 0.000 0.505 320 N N -0.313 118.430 118.700 0.072 0.000 2.738 320 N HA -0.228 4.514 4.740 0.004 0.000 0.249 320 N C -0.194 175.331 175.510 0.025 0.000 1.047 320 N CA 0.852 53.936 53.050 0.058 0.000 0.707 320 N CB -0.535 37.983 38.487 0.051 0.000 0.937 320 N HN 0.379 nan 8.380 nan 0.000 0.545 321 R N -0.479 120.032 120.500 0.019 0.000 2.237 321 R HA 0.256 4.599 4.340 0.004 0.000 0.195 321 R C 0.335 176.627 176.300 -0.015 0.000 0.956 321 R CA 0.355 56.455 56.100 -0.000 0.000 1.029 321 R CB 0.457 30.757 30.300 0.001 0.000 0.972 321 R HN 0.356 nan 8.270 nan 0.000 0.493 322 I N 1.633 122.200 120.570 -0.005 0.000 2.342 322 I HA 0.060 4.232 4.170 0.004 0.000 0.291 322 I C 0.121 176.209 176.117 -0.047 0.000 1.010 322 I CA -0.174 61.114 61.300 -0.019 0.000 1.308 322 I CB 1.373 39.378 38.000 0.008 0.000 1.400 322 I HN -0.056 nan 8.210 nan 0.000 0.488 323 Q N 5.958 125.694 119.800 -0.107 0.000 2.465 323 Q HA 0.503 4.845 4.340 0.004 0.000 0.237 323 Q C 0.260 176.155 176.000 -0.174 0.000 1.051 323 Q CA 0.218 55.894 55.803 -0.212 0.000 0.874 323 Q CB 0.670 29.173 28.738 -0.391 0.000 1.207 323 Q HN 0.950 nan 8.270 nan 0.000 0.508 324 G N 3.226 112.012 108.800 -0.023 0.000 2.893 324 G HA2 -0.203 3.759 3.960 0.004 0.000 0.222 324 G HA3 -0.203 3.759 3.960 0.004 0.000 0.222 324 G C -0.952 173.979 174.900 0.052 0.000 1.345 324 G CA -0.406 44.744 45.100 0.084 0.000 1.129 324 G HN 0.595 nan 8.290 nan 0.000 0.560 325 R N -0.698 119.827 120.500 0.041 0.000 2.548 325 R HA 0.579 4.921 4.340 0.004 0.000 0.280 325 R C -1.250 175.068 176.300 0.029 0.000 1.061 325 R CA -0.566 55.556 56.100 0.037 0.000 0.915 325 R CB 2.205 32.527 30.300 0.037 0.000 1.210 325 R HN 0.562 nan 8.270 nan 0.000 0.442 326 V N 6.123 126.056 119.914 0.032 0.000 2.407 326 V HA 0.400 4.523 4.120 0.004 0.000 0.278 326 V C 0.362 176.481 176.094 0.042 0.000 1.037 326 V CA -0.522 61.796 62.300 0.031 0.000 0.900 326 V CB 1.214 33.052 31.823 0.025 0.000 0.983 326 V HN 0.593 nan 8.190 nan 0.000 0.459 327 I N 3.338 123.937 120.570 0.049 0.000 2.562 327 I HA 0.812 4.984 4.170 0.004 0.000 0.301 327 I C -0.399 175.768 176.117 0.084 0.000 1.003 327 I CA -0.788 60.557 61.300 0.076 0.000 1.127 327 I CB 1.856 39.908 38.000 0.088 0.000 1.304 327 I HN 0.244 nan 8.210 nan 0.000 0.446 328 V N 3.641 123.612 119.914 0.096 0.000 2.966 328 V HA 0.526 4.649 4.120 0.004 0.000 0.317 328 V C -0.097 176.039 176.094 0.069 0.000 1.070 328 V CA -0.763 61.575 62.300 0.063 0.000 1.008 328 V CB 1.627 33.472 31.823 0.036 0.000 1.070 328 V HN 0.801 nan 8.190 nan 0.000 0.457 329 K N 1.961 122.343 120.400 -0.030 0.000 2.482 329 K HA 0.743 5.065 4.320 0.004 0.000 0.251 329 K C -1.617 174.873 176.600 -0.183 0.000 0.936 329 K CA -0.549 55.624 56.287 -0.189 0.000 0.791 329 K CB 1.552 33.939 32.500 -0.189 0.000 1.213 329 K HN 0.630 nan 8.250 nan 0.000 0.428 330 L N 0.000 121.070 121.223 -0.255 0.000 2.949 330 L HA 0.000 4.342 4.340 0.004 0.000 0.249 330 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 330 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502