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_F 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 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 3 T N 2.173 116.695 114.554 -0.053 0.000 2.993 3 T HA 0.597 4.962 4.350 0.024 0.000 0.312 3 T C -1.220 173.520 174.700 0.067 0.000 1.115 3 T CA -0.509 61.569 62.100 -0.036 0.000 1.027 3 T CB 1.744 70.521 68.868 -0.151 0.000 1.116 3 T HN 0.292 nan 8.240 nan 0.000 0.464 4 L N 3.772 125.038 121.223 0.073 0.000 2.375 4 L HA 0.800 5.154 4.340 0.024 0.000 0.271 4 L C -0.426 176.589 176.870 0.242 0.000 1.107 4 L CA -0.600 54.272 54.840 0.053 0.000 0.806 4 L CB 0.457 42.504 42.059 -0.021 0.000 1.146 4 L HN 0.764 nan 8.230 nan 0.000 0.447 5 F N -1.064 118.916 119.950 0.050 0.000 2.831 5 F HA 0.493 5.035 4.527 0.025 0.000 0.318 5 F C -1.111 174.736 175.800 0.078 0.000 1.174 5 F CA -1.356 56.710 58.000 0.110 0.000 0.918 5 F CB 0.848 40.004 39.000 0.260 0.000 1.364 5 F HN 0.205 nan 8.300 nan 0.000 0.475 6 Q N 1.398 121.341 119.800 0.238 0.000 2.299 6 Q HA 0.752 5.106 4.340 0.024 0.000 0.246 6 Q C -0.387 175.760 176.000 0.244 0.000 0.935 6 Q CA -0.252 55.626 55.803 0.125 0.000 0.887 6 Q CB 1.620 30.425 28.738 0.112 0.000 1.223 6 Q HN 1.011 nan 8.270 nan 0.000 0.439 7 A N 1.446 124.341 122.820 0.125 0.000 2.567 7 A HA 0.758 5.092 4.320 0.024 0.000 0.289 7 A C -1.667 175.976 177.584 0.099 0.000 1.177 7 A CA -0.688 51.449 52.037 0.167 0.000 0.694 7 A CB 1.373 20.482 19.000 0.182 0.000 1.292 7 A HN 0.538 nan 8.150 nan 0.000 0.425 8 L N 0.512 121.791 121.223 0.094 0.000 2.388 8 L HA 0.628 4.983 4.340 0.024 0.000 0.267 8 L C -0.520 176.395 176.870 0.075 0.000 0.995 8 L CA -0.020 54.864 54.840 0.073 0.000 0.864 8 L CB 1.365 43.457 42.059 0.056 0.000 1.216 8 L HN 0.791 nan 8.230 nan 0.000 0.430 9 Q N 4.127 123.979 119.800 0.086 0.000 2.322 9 Q HA 0.826 5.180 4.340 0.024 0.000 0.265 9 Q C -1.199 174.870 176.000 0.114 0.000 0.985 9 Q CA -0.529 55.335 55.803 0.102 0.000 0.849 9 Q CB 1.944 30.743 28.738 0.101 0.000 1.274 9 Q HN 0.807 nan 8.270 nan 0.000 0.449 10 A N 3.795 126.707 122.820 0.154 0.000 2.324 10 A HA 0.723 5.057 4.320 0.024 0.000 0.330 10 A C -0.933 176.794 177.584 0.238 0.000 1.165 10 A CA -0.429 51.705 52.037 0.161 0.000 0.813 10 A CB 1.422 20.590 19.000 0.280 0.000 1.197 10 A HN 0.871 nan 8.150 nan 0.000 0.484 11 E N 0.824 121.049 120.200 0.041 0.000 2.412 11 E HA 0.493 4.857 4.350 0.024 0.000 0.279 11 E C -1.417 175.047 176.600 -0.227 0.000 0.984 11 E CA -0.625 55.776 56.400 0.003 0.000 0.788 11 E CB 1.475 31.230 29.700 0.092 0.000 1.277 11 E HN 0.513 nan 8.360 nan 0.000 0.455 12 K N 1.788 122.041 120.400 -0.245 0.000 2.235 12 K HA 0.445 4.779 4.320 0.024 0.000 0.266 12 K C -1.457 175.088 176.600 -0.091 0.000 0.980 12 K CA -0.666 55.467 56.287 -0.257 0.000 0.849 12 K CB 0.761 33.105 32.500 -0.260 0.000 1.098 12 K HN 0.424 nan 8.250 nan 0.000 0.445 13 N N 3.192 121.845 118.700 -0.078 0.000 2.569 13 N HA 0.444 5.198 4.740 0.024 0.000 0.254 13 N C -0.367 175.119 175.510 -0.039 0.000 1.004 13 N CA -0.244 52.784 53.050 -0.036 0.000 0.904 13 N CB 1.823 40.297 38.487 -0.022 0.000 1.165 13 N HN 0.754 nan 8.380 nan 0.000 0.513 14 A N 1.836 124.640 122.820 -0.027 0.000 5.255 14 A HA -0.282 4.052 4.320 0.024 0.000 0.295 14 A C 0.339 177.903 177.584 -0.033 0.000 2.040 14 A CA 1.295 53.318 52.037 -0.022 0.000 0.716 14 A CB -1.531 17.457 19.000 -0.019 0.000 1.229 14 A HN 0.573 nan 8.150 nan 0.000 0.358 15 D N 1.544 121.923 120.400 -0.034 0.000 2.395 15 D HA 0.467 5.122 4.640 0.024 0.000 0.226 15 D C -0.553 175.713 176.300 -0.056 0.000 1.146 15 D CA 0.949 54.928 54.000 -0.035 0.000 0.830 15 D CB -0.127 40.661 40.800 -0.020 0.000 0.958 15 D HN 0.460 nan 8.370 nan 0.000 0.501 16 D N -0.756 119.590 120.400 -0.090 0.000 2.970 16 D HA 0.233 4.887 4.640 0.024 0.000 0.230 16 D C -1.116 175.076 176.300 -0.181 0.000 1.276 16 D CA -0.484 53.451 54.000 -0.109 0.000 0.910 16 D CB 2.180 42.937 40.800 -0.072 0.000 1.590 16 D HN -0.315 nan 8.370 nan 0.000 0.551 17 V N 3.125 122.920 119.914 -0.198 0.000 2.472 17 V HA 0.449 4.583 4.120 0.024 0.000 0.290 17 V C 1.053 177.025 176.094 -0.204 0.000 1.037 17 V CA -0.175 61.948 62.300 -0.296 0.000 0.908 17 V CB 1.291 32.912 31.823 -0.337 0.000 0.985 17 V HN 0.773 nan 8.190 nan 0.000 0.454 18 S N 3.685 119.260 115.700 -0.208 0.000 2.661 18 S HA 0.490 4.974 4.470 0.024 0.000 0.162 18 S C 0.272 174.655 174.600 -0.361 0.000 0.788 18 S CA 0.304 58.375 58.200 -0.215 0.000 1.003 18 S CB 0.585 63.769 63.200 -0.028 0.000 0.713 18 S HN 1.222 nan 8.310 nan 0.000 0.519 19 V N 3.590 123.226 119.914 -0.464 0.000 3.068 19 V HA 0.057 4.191 4.120 0.024 0.000 0.441 19 V C -1.413 174.282 176.094 -0.665 0.000 0.682 19 V CA 0.188 62.258 62.300 -0.383 0.000 1.972 19 V CB -1.623 30.089 31.823 -0.186 0.000 2.455 19 V HN 0.994 nan 8.190 nan 0.000 0.490 20 H N 3.011 122.086 119.070 0.009 0.000 3.037 20 H HA 0.523 5.093 4.556 0.024 0.000 0.355 20 H C -0.613 174.720 175.328 0.009 0.000 1.263 20 H CA -0.639 55.412 56.048 0.005 0.000 1.129 20 H CB 2.165 31.925 29.762 -0.003 0.000 1.861 20 H HN 0.335 nan 8.280 nan 0.000 0.546 21 V N 2.287 122.290 119.914 0.150 0.000 2.381 21 V HA 0.041 4.176 4.120 0.024 0.000 0.257 21 V C 0.696 176.827 176.094 0.060 0.000 1.057 21 V CA 0.045 62.396 62.300 0.085 0.000 1.013 21 V CB -0.372 31.487 31.823 0.060 0.000 1.069 21 V HN 0.482 nan 8.190 nan 0.000 0.484 22 K N 2.936 123.361 120.400 0.041 0.000 2.109 22 K HA 0.543 4.877 4.320 0.024 0.000 0.243 22 K C 0.332 176.893 176.600 -0.066 0.000 1.006 22 K CA -0.335 55.944 56.287 -0.014 0.000 0.917 22 K CB 1.352 33.846 32.500 -0.010 0.000 1.081 22 K HN 0.718 nan 8.250 nan 0.000 0.468 23 T N 1.518 116.006 114.554 -0.110 0.000 2.823 23 T HA 0.645 5.009 4.350 0.024 0.000 0.279 23 T C -0.518 174.011 174.700 -0.285 0.000 0.998 23 T CA -0.719 61.272 62.100 -0.183 0.000 0.994 23 T CB 0.238 69.036 68.868 -0.117 0.000 0.960 23 T HN 0.379 nan 8.240 nan 0.000 0.448 24 I N 2.572 122.809 120.570 -0.555 0.000 2.913 24 I HA 0.419 4.604 4.170 0.024 0.000 0.302 24 I C -0.010 175.671 176.117 -0.727 0.000 1.246 24 I CA -1.123 59.833 61.300 -0.573 0.000 1.010 24 I CB 2.409 40.039 38.000 -0.618 0.000 1.259 24 I HN 0.790 nan 8.210 nan 0.000 0.434 25 S N 1.496 117.006 115.700 -0.316 0.000 2.654 25 S HA 0.306 4.790 4.470 0.024 0.000 0.283 25 S C 0.813 175.502 174.600 0.149 0.000 1.180 25 S CA -0.179 57.959 58.200 -0.104 0.000 1.021 25 S CB 1.728 64.898 63.200 -0.049 0.000 1.018 25 S HN 0.659 nan 8.310 nan 0.000 0.532 26 T N 2.154 116.840 114.554 0.220 0.000 2.803 26 T HA -0.072 4.293 4.350 0.024 0.000 0.269 26 T C 1.336 176.083 174.700 0.078 0.000 1.052 26 T CA 1.833 64.032 62.100 0.166 0.000 1.136 26 T CB -0.392 68.432 68.868 -0.072 0.000 0.864 26 T HN 0.771 nan 8.240 nan 0.000 0.467 27 E N 0.424 120.646 120.200 0.036 0.000 2.347 27 E HA -0.080 4.284 4.350 0.024 0.000 0.196 27 E C 1.608 178.222 176.600 0.023 0.000 1.008 27 E CA 0.484 56.894 56.400 0.015 0.000 0.852 27 E CB 0.077 29.777 29.700 0.001 0.000 0.783 27 E HN 0.397 nan 8.360 nan 0.000 0.505 28 D N 0.384 120.807 120.400 0.037 0.000 2.194 28 D HA -0.035 4.620 4.640 0.024 0.000 0.204 28 D C 0.685 177.016 176.300 0.052 0.000 0.964 28 D CA 0.348 54.367 54.000 0.033 0.000 0.846 28 D CB 0.021 40.831 40.800 0.016 0.000 0.962 28 D HN 0.135 nan 8.370 nan 0.000 0.490 29 L N 2.591 123.867 121.223 0.089 0.000 2.554 29 L HA -0.028 4.326 4.340 0.024 0.000 0.293 29 L C -1.749 175.146 176.870 0.041 0.000 1.252 29 L CA -0.971 53.920 54.840 0.085 0.000 0.862 29 L CB -0.495 41.624 42.059 0.099 0.000 1.113 29 L HN -0.056 nan 8.230 nan 0.000 0.510 30 P HA -0.076 nan 4.420 nan 0.000 0.251 30 P C -0.975 176.316 177.300 -0.014 0.000 1.154 30 P CA 0.299 63.402 63.100 0.005 0.000 0.805 30 P CB -0.222 31.477 31.700 -0.001 0.000 0.759 31 K N 3.614 124.004 120.400 -0.016 0.000 2.258 31 K HA 0.217 4.551 4.320 0.024 0.000 0.284 31 K C 0.380 176.955 176.600 -0.041 0.000 1.051 31 K CA -0.279 55.992 56.287 -0.026 0.000 0.923 31 K CB 1.067 33.556 32.500 -0.018 0.000 1.046 31 K HN 0.557 nan 8.250 nan 0.000 0.474 32 D N 0.390 120.755 120.400 -0.057 0.000 3.824 32 D HA -0.104 4.550 4.640 0.024 0.000 0.141 32 D C -0.121 176.105 176.300 -0.123 0.000 0.583 32 D CA 0.859 54.810 54.000 -0.081 0.000 0.756 32 D CB -1.383 39.370 40.800 -0.078 0.000 1.410 32 D HN 0.661 nan 8.370 nan 0.000 0.305 33 G N -0.499 108.230 108.800 -0.119 0.000 3.211 33 G HA2 0.673 4.648 3.960 0.024 0.000 0.167 33 G HA3 0.673 4.648 3.960 0.024 0.000 0.167 33 G C -0.880 173.932 174.900 -0.146 0.000 1.212 33 G CA -0.028 44.970 45.100 -0.170 0.000 0.928 33 G HN 0.285 nan 8.290 nan 0.000 0.607 34 V N 0.244 120.055 119.914 -0.172 0.000 2.628 34 V HA 0.472 4.606 4.120 0.024 0.000 0.306 34 V C -0.801 175.225 176.094 -0.113 0.000 1.045 34 V CA -0.676 61.533 62.300 -0.152 0.000 0.905 34 V CB 1.791 33.451 31.823 -0.272 0.000 0.997 34 V HN 0.551 nan 8.190 nan 0.000 0.436 35 L N 5.203 126.386 121.223 -0.068 0.000 2.281 35 L HA 0.560 4.914 4.340 0.024 0.000 0.285 35 L C -0.600 176.252 176.870 -0.030 0.000 1.074 35 L CA 0.403 55.221 54.840 -0.037 0.000 0.817 35 L CB 0.624 42.673 42.059 -0.016 0.000 1.168 35 L HN 0.472 nan 8.230 nan 0.000 0.434 36 I N 5.163 125.707 120.570 -0.043 0.000 2.441 36 I HA 0.361 4.545 4.170 0.024 0.000 0.295 36 I C 0.034 176.077 176.117 -0.125 0.000 0.994 36 I CA -0.302 60.952 61.300 -0.077 0.000 1.144 36 I CB 1.512 39.449 38.000 -0.105 0.000 1.314 36 I HN 0.462 nan 8.210 nan 0.000 0.445 37 K N 5.967 126.254 120.400 -0.189 0.000 2.268 37 K HA 0.389 4.723 4.320 0.024 0.000 0.276 37 K C -1.063 175.340 176.600 -0.328 0.000 1.080 37 K CA -0.532 55.491 56.287 -0.440 0.000 0.910 37 K CB 0.782 33.006 32.500 -0.460 0.000 1.163 37 K HN 0.402 nan 8.250 nan 0.000 0.465 38 V N 4.697 124.417 119.914 -0.324 0.000 2.458 38 V HA -0.077 4.058 4.120 0.024 0.000 0.287 38 V C 1.355 177.326 176.094 -0.203 0.000 1.009 38 V CA 0.447 62.625 62.300 -0.203 0.000 1.091 38 V CB 0.543 32.269 31.823 -0.161 0.000 0.960 38 V HN 0.952 nan 8.190 nan 0.000 0.476 39 A N 4.691 127.429 122.820 -0.138 0.000 1.861 39 A HA 0.143 4.477 4.320 0.024 0.000 0.212 39 A C 0.746 178.072 177.584 -0.430 0.000 1.199 39 A CA 1.086 52.998 52.037 -0.209 0.000 0.613 39 A CB -0.059 18.931 19.000 -0.016 0.000 0.846 39 A HN 0.686 nan 8.150 nan 0.000 0.446 40 Y N -2.199 118.075 120.300 -0.043 0.000 2.833 40 Y HA 0.475 5.039 4.550 0.024 0.000 0.319 40 Y C 1.567 177.459 175.900 -0.013 0.000 1.254 40 Y CA -0.095 57.993 58.100 -0.020 0.000 1.138 40 Y CB 0.988 39.445 38.460 -0.004 0.000 1.352 40 Y HN 0.217 nan 8.280 nan 0.000 0.546 41 S N -0.077 115.771 115.700 0.247 0.000 2.574 41 S HA 0.606 5.090 4.470 0.024 0.000 0.160 41 S C 0.367 175.025 174.600 0.096 0.000 1.125 41 S CA 0.443 58.730 58.200 0.146 0.000 1.836 41 S CB 0.000 63.317 63.200 0.195 0.000 0.514 41 S HN 1.702 nan 8.310 nan 0.000 0.411 42 G N 0.625 109.486 108.800 0.102 0.000 2.992 42 G HA2 0.056 4.030 3.960 0.024 0.000 0.677 42 G HA3 0.056 4.030 3.960 0.024 0.000 0.677 42 G C -1.032 173.910 174.900 0.069 0.000 1.191 42 G CA -0.367 44.785 45.100 0.087 0.000 1.178 42 G HN 0.659 nan 8.290 nan 0.000 0.506 43 I N 2.981 123.592 120.570 0.068 0.000 2.330 43 I HA 0.404 4.588 4.170 0.024 0.000 0.289 43 I C 0.081 176.235 176.117 0.063 0.000 1.001 43 I CA -0.811 60.522 61.300 0.054 0.000 1.193 43 I CB 1.502 39.527 38.000 0.042 0.000 1.345 43 I HN 0.442 nan 8.210 nan 0.000 0.461 44 N N 4.259 122.993 118.700 0.058 0.000 2.240 44 N HA 0.157 4.912 4.740 0.024 0.000 0.302 44 N C 0.540 176.110 175.510 0.098 0.000 1.106 44 N CA -0.469 52.633 53.050 0.088 0.000 0.778 44 N CB 1.778 40.311 38.487 0.076 0.000 1.431 44 N HN 0.460 nan 8.380 nan 0.000 0.479 45 Y N 2.697 123.004 120.300 0.012 0.000 2.030 45 Y HA -0.325 4.239 4.550 0.023 0.000 0.272 45 Y C 2.428 178.332 175.900 0.006 0.000 1.185 45 Y CA 2.549 60.653 58.100 0.007 0.000 1.120 45 Y CB 0.057 38.519 38.460 0.004 0.000 0.955 45 Y HN 0.662 nan 8.280 nan 0.000 0.495 46 K N -0.012 120.477 120.400 0.147 0.000 2.228 46 K HA -0.228 4.106 4.320 0.024 0.000 0.205 46 K C 1.472 178.054 176.600 -0.030 0.000 1.045 46 K CA 2.005 58.322 56.287 0.049 0.000 0.931 46 K CB -0.187 32.351 32.500 0.064 0.000 0.727 46 K HN 0.430 nan 8.250 nan 0.000 0.458 47 D N -0.617 119.764 120.400 -0.032 0.000 2.110 47 D HA -0.062 4.592 4.640 0.024 0.000 0.202 47 D C 1.916 178.176 176.300 -0.067 0.000 0.975 47 D CA 1.341 55.323 54.000 -0.030 0.000 0.839 47 D CB -0.590 40.207 40.800 -0.005 0.000 0.996 47 D HN 0.411 nan 8.370 nan 0.000 0.464 48 G N 1.727 110.452 108.800 -0.125 0.000 2.529 48 G HA2 -0.268 3.707 3.960 0.024 0.000 0.219 48 G HA3 -0.268 3.707 3.960 0.024 0.000 0.219 48 G C 1.811 176.606 174.900 -0.175 0.000 1.177 48 G CA 0.663 45.658 45.100 -0.176 0.000 0.773 48 G HN 0.240 nan 8.290 nan 0.000 0.573 49 L N 0.748 121.834 121.223 -0.229 0.000 2.127 49 L HA -0.086 4.268 4.340 0.024 0.000 0.211 49 L C 3.344 180.193 176.870 -0.034 0.000 1.089 49 L CA 0.904 55.663 54.840 -0.136 0.000 0.757 49 L CB -0.348 41.646 42.059 -0.108 0.000 0.899 49 L HN 0.329 nan 8.230 nan 0.000 0.434 50 A N -0.050 122.760 122.820 -0.017 0.000 2.121 50 A HA -0.052 4.282 4.320 0.024 0.000 0.218 50 A C 2.061 179.721 177.584 0.128 0.000 1.154 50 A CA 1.413 53.477 52.037 0.045 0.000 0.679 50 A CB -0.723 18.287 19.000 0.016 0.000 0.795 50 A HN 0.442 nan 8.150 nan 0.000 0.458 51 G N -1.349 107.481 108.800 0.050 0.000 3.371 51 G HA2 0.401 4.376 3.960 0.024 0.000 0.248 51 G HA3 0.401 4.376 3.960 0.024 0.000 0.248 51 G C 0.134 175.026 174.900 -0.014 0.000 1.161 51 G CA 0.301 45.422 45.100 0.034 0.000 0.796 51 G HN 0.408 nan 8.290 nan 0.000 0.539 52 K N -0.095 120.305 120.400 -0.001 0.000 2.557 52 K HA 0.584 4.918 4.320 0.024 0.000 0.257 52 K C -0.609 175.976 176.600 -0.025 0.000 0.933 52 K CA -0.538 55.724 56.287 -0.042 0.000 0.820 52 K CB 1.416 33.887 32.500 -0.048 0.000 1.330 52 K HN 0.027 nan 8.250 nan 0.000 0.432 53 A N 2.020 124.807 122.820 -0.055 0.000 2.492 53 A HA 0.513 4.847 4.320 0.024 0.000 0.254 53 A C 1.083 178.663 177.584 -0.007 0.000 1.091 53 A CA 0.992 53.007 52.037 -0.037 0.000 0.768 53 A CB -0.628 18.335 19.000 -0.061 0.000 1.028 53 A HN 1.544 nan 8.150 nan 0.000 0.498 54 G N 1.233 110.043 108.800 0.017 0.000 2.154 54 G HA2 -0.049 3.925 3.960 0.024 0.000 0.186 54 G HA3 -0.049 3.925 3.960 0.024 0.000 0.186 54 G C 0.935 175.850 174.900 0.025 0.000 1.000 54 G CA 0.491 45.602 45.100 0.019 0.000 0.664 54 G HN 1.693 nan 8.290 nan 0.000 0.513 55 G N -0.086 108.735 108.800 0.035 0.000 2.539 55 G HA2 0.212 4.186 3.960 0.024 0.000 0.215 55 G HA3 0.212 4.186 3.960 0.024 0.000 0.215 55 G C 0.773 175.695 174.900 0.036 0.000 1.141 55 G CA 1.008 46.123 45.100 0.024 0.000 0.806 55 G HN 1.220 nan 8.290 nan 0.000 0.533 56 N N -0.610 118.119 118.700 0.049 0.000 2.754 56 N HA -0.154 4.601 4.740 0.024 0.000 0.248 56 N C 0.454 175.985 175.510 0.034 0.000 1.093 56 N CA 0.505 53.581 53.050 0.044 0.000 0.699 56 N CB -0.447 38.063 38.487 0.038 0.000 1.016 56 N HN 0.221 nan 8.380 nan 0.000 0.552 57 I N -0.643 119.946 120.570 0.030 0.000 3.623 57 I HA 0.149 4.333 4.170 0.024 0.000 0.253 57 I C 1.011 177.116 176.117 -0.020 0.000 1.144 57 I CA 0.691 61.995 61.300 0.008 0.000 1.461 57 I CB -0.332 37.671 38.000 0.005 0.000 1.575 57 I HN -0.116 nan 8.210 nan 0.000 0.445 58 V N 1.930 121.820 119.914 -0.040 0.000 2.644 58 V HA 0.301 4.435 4.120 0.024 0.000 0.295 58 V C 1.123 177.134 176.094 -0.139 0.000 1.053 58 V CA -0.165 62.022 62.300 -0.187 0.000 0.987 58 V CB 1.847 33.399 31.823 -0.453 0.000 1.006 58 V HN 0.280 nan 8.190 nan 0.000 0.472 59 R N 0.544 120.948 120.500 -0.161 0.000 2.342 59 R HA 0.246 4.600 4.340 0.024 0.000 0.204 59 R C -0.221 176.052 176.300 -0.046 0.000 0.882 59 R CA 0.112 56.179 56.100 -0.055 0.000 1.041 59 R CB 0.631 30.923 30.300 -0.013 0.000 1.188 59 R HN 0.722 nan 8.270 nan 0.000 0.598 60 E N 0.117 120.236 120.200 -0.136 0.000 2.248 60 E HA 0.264 4.628 4.350 0.024 0.000 0.267 60 E C -1.215 175.279 176.600 -0.176 0.000 0.877 60 E CA -0.639 55.737 56.400 -0.039 0.000 0.759 60 E CB 1.909 31.610 29.700 0.002 0.000 1.182 60 E HN -0.047 nan 8.360 nan 0.000 0.418 61 Y N 0.967 121.278 120.300 0.019 0.000 2.568 61 Y HA 0.435 5.000 4.550 0.025 0.000 0.327 61 Y C -1.779 174.134 175.900 0.021 0.000 1.163 61 Y CA -1.730 56.383 58.100 0.020 0.000 1.219 61 Y CB 0.850 39.320 38.460 0.017 0.000 1.308 61 Y HN 0.364 nan 8.280 nan 0.000 0.503 62 P HA 0.520 nan 4.420 nan 0.000 0.284 62 P C -1.729 175.633 177.300 0.104 0.000 1.287 62 P CA -0.550 62.687 63.100 0.228 0.000 0.824 62 P CB 1.716 33.504 31.700 0.147 0.000 1.180 63 L N -0.186 121.099 121.223 0.103 0.000 2.611 63 L HA 0.420 4.774 4.340 0.024 0.000 0.260 63 L C -1.242 175.664 176.870 0.060 0.000 0.924 63 L CA -0.555 54.299 54.840 0.023 0.000 0.901 63 L CB 1.284 43.281 42.059 -0.104 0.000 1.369 63 L HN 0.237 nan 8.230 nan 0.000 0.415 64 I N 5.388 125.994 120.570 0.061 0.000 2.533 64 I HA 0.160 4.345 4.170 0.024 0.000 0.284 64 I C 0.361 176.513 176.117 0.059 0.000 1.109 64 I CA -0.224 61.122 61.300 0.077 0.000 1.412 64 I CB 0.520 38.579 38.000 0.099 0.000 1.396 64 I HN 0.525 nan 8.210 nan 0.000 0.543 65 L N 5.844 127.103 121.223 0.059 0.000 2.474 65 L HA 0.396 4.751 4.340 0.024 0.000 0.259 65 L C 1.153 178.047 176.870 0.040 0.000 1.232 65 L CA 0.290 55.155 54.840 0.042 0.000 0.821 65 L CB 0.279 42.363 42.059 0.040 0.000 1.108 65 L HN 0.944 nan 8.230 nan 0.000 0.495 66 G N -0.160 108.656 108.800 0.027 0.000 1.960 66 G HA2 0.021 3.995 3.960 0.024 0.000 0.066 66 G HA3 0.021 3.995 3.960 0.024 0.000 0.066 66 G C 0.387 175.297 174.900 0.016 0.000 0.709 66 G CA 0.569 45.685 45.100 0.028 0.000 1.109 66 G HN 0.960 nan 8.290 nan 0.000 0.343 67 I N -1.739 118.834 120.570 0.005 0.000 4.431 67 I HA -0.217 3.967 4.170 0.024 0.000 0.062 67 I C -1.100 175.014 176.117 -0.006 0.000 0.596 67 I CA 2.282 63.570 61.300 -0.019 0.000 1.045 67 I CB -1.312 36.668 38.000 -0.033 0.000 0.935 67 I HN 0.422 nan 8.210 nan 0.000 0.166 68 D N 2.829 123.243 120.400 0.025 0.000 2.278 68 D HA 0.846 5.500 4.640 0.024 0.000 0.245 68 D C -0.140 176.190 176.300 0.050 0.000 1.052 68 D CA 0.576 54.605 54.000 0.048 0.000 0.834 68 D CB 1.810 42.658 40.800 0.080 0.000 1.194 68 D HN 0.734 nan 8.370 nan 0.000 0.481 69 A N 0.724 123.567 122.820 0.038 0.000 2.594 69 A HA 0.900 5.234 4.320 0.024 0.000 0.291 69 A C -1.631 175.957 177.584 0.007 0.000 1.105 69 A CA -0.739 51.314 52.037 0.028 0.000 0.694 69 A CB 1.955 20.957 19.000 0.004 0.000 1.291 69 A HN 0.561 nan 8.150 nan 0.000 0.410 70 A N 0.232 123.060 122.820 0.014 0.000 2.530 70 A HA 0.792 5.126 4.320 0.024 0.000 0.279 70 A C -0.019 177.563 177.584 -0.003 0.000 1.109 70 A CA 0.366 52.397 52.037 -0.009 0.000 0.763 70 A CB 0.667 19.684 19.000 0.028 0.000 1.257 70 A HN 2.364 nan 8.150 nan 0.000 0.424 71 G N 0.069 108.841 108.800 -0.047 0.000 2.896 71 G HA2 0.715 4.689 3.960 0.024 0.000 0.247 71 G HA3 0.715 4.689 3.960 0.024 0.000 0.247 71 G C -0.885 173.979 174.900 -0.061 0.000 1.187 71 G CA -0.182 44.882 45.100 -0.061 0.000 0.837 71 G HN 0.777 nan 8.290 nan 0.000 0.559 72 T N 0.462 114.972 114.554 -0.074 0.000 2.848 72 T HA 0.532 4.897 4.350 0.024 0.000 0.285 72 T C -0.275 174.399 174.700 -0.044 0.000 0.995 72 T CA -0.286 61.786 62.100 -0.047 0.000 0.970 72 T CB 1.907 70.748 68.868 -0.046 0.000 0.976 72 T HN 0.428 nan 8.240 nan 0.000 0.441 73 V N 3.411 123.314 119.914 -0.019 0.000 2.572 73 V HA 0.297 4.431 4.120 0.024 0.000 0.291 73 V C 0.185 176.282 176.094 0.005 0.000 1.039 73 V CA -0.236 62.057 62.300 -0.010 0.000 1.055 73 V CB 1.036 32.879 31.823 0.033 0.000 0.969 73 V HN 0.662 nan 8.190 nan 0.000 0.482 74 V N 3.794 123.715 119.914 0.011 0.000 2.656 74 V HA 0.489 4.623 4.120 0.024 0.000 0.307 74 V C 0.045 176.151 176.094 0.019 0.000 1.051 74 V CA -0.390 61.928 62.300 0.029 0.000 0.893 74 V CB 2.023 33.891 31.823 0.076 0.000 0.999 74 V HN 1.081 nan 8.190 nan 0.000 0.426 75 S N 2.812 118.520 115.700 0.013 0.000 3.368 75 S HA -0.149 4.335 4.470 0.024 0.000 0.470 75 S C -0.058 174.544 174.600 0.003 0.000 0.774 75 S CA 0.958 59.160 58.200 0.003 0.000 1.368 75 S CB -0.443 62.752 63.200 -0.009 0.000 0.978 75 S HN 0.949 nan 8.310 nan 0.000 0.717 76 S N 1.694 117.404 115.700 0.017 0.000 2.475 76 S HA 0.459 4.944 4.470 0.024 0.000 0.298 76 S C 0.922 175.530 174.600 0.014 0.000 1.119 76 S CA -0.932 57.282 58.200 0.024 0.000 1.085 76 S CB 0.479 63.722 63.200 0.071 0.000 1.028 76 S HN 0.613 nan 8.310 nan 0.000 0.489 77 N N 2.921 121.623 118.700 0.003 0.000 2.314 77 N HA 0.048 4.802 4.740 0.024 0.000 0.200 77 N C -0.760 174.760 175.510 0.016 0.000 1.135 77 N CA 0.147 53.199 53.050 0.002 0.000 0.835 77 N CB 0.225 38.705 38.487 -0.012 0.000 0.989 77 N HN 0.569 nan 8.380 nan 0.000 0.478 78 D N 0.502 120.933 120.400 0.051 0.000 2.481 78 D HA 0.258 4.913 4.640 0.024 0.000 0.246 78 D C -2.016 174.334 176.300 0.084 0.000 1.109 78 D CA -2.110 51.938 54.000 0.080 0.000 0.845 78 D CB 2.381 43.260 40.800 0.133 0.000 1.160 78 D HN -0.167 nan 8.370 nan 0.000 0.534 79 P HA -0.046 nan 4.420 nan 0.000 0.220 79 P C 1.160 178.411 177.300 -0.082 0.000 1.148 79 P CA 0.793 63.882 63.100 -0.018 0.000 0.803 79 P CB 0.295 31.979 31.700 -0.028 0.000 0.782 80 R N -1.611 118.811 120.500 -0.131 0.000 2.170 80 R HA -0.085 4.269 4.340 0.024 0.000 0.242 80 R C 0.234 176.073 176.300 -0.770 0.000 1.145 80 R CA 0.931 56.760 56.100 -0.452 0.000 0.984 80 R CB -0.507 29.459 30.300 -0.558 0.000 0.869 80 R HN 0.261 nan 8.270 nan 0.000 0.455 81 F N -0.967 118.963 119.950 -0.034 0.000 2.546 81 F HA 0.619 5.161 4.527 0.026 0.000 0.320 81 F C 0.044 175.827 175.800 -0.030 0.000 1.076 81 F CA -1.193 56.787 58.000 -0.034 0.000 0.928 81 F CB 1.762 40.736 39.000 -0.043 0.000 1.189 81 F HN -0.165 nan 8.300 nan 0.000 0.465 82 A N 1.135 124.031 122.820 0.127 0.000 2.479 82 A HA 0.679 5.013 4.320 0.024 0.000 0.296 82 A C -0.994 176.626 177.584 0.060 0.000 1.121 82 A CA -0.931 51.143 52.037 0.062 0.000 0.743 82 A CB 1.041 20.051 19.000 0.017 0.000 1.323 82 A HN 0.755 nan 8.150 nan 0.000 0.415 83 E N -0.083 120.139 120.200 0.037 0.000 2.392 83 E HA 0.396 4.760 4.350 0.024 0.000 0.264 83 E C 0.957 177.572 176.600 0.024 0.000 1.024 83 E CA 0.809 57.226 56.400 0.029 0.000 0.903 83 E CB 0.502 30.214 29.700 0.019 0.000 0.963 83 E HN 1.512 nan 8.360 nan 0.000 0.432 84 G N 2.919 111.732 108.800 0.021 0.000 2.254 84 G HA2 -0.212 3.763 3.960 0.024 0.000 0.225 84 G HA3 -0.212 3.763 3.960 0.024 0.000 0.225 84 G C -0.130 174.782 174.900 0.020 0.000 1.003 84 G CA -0.220 44.889 45.100 0.015 0.000 0.622 84 G HN 0.582 nan 8.290 nan 0.000 0.507 85 D N 2.026 122.448 120.400 0.038 0.000 2.425 85 D HA 0.345 5.000 4.640 0.024 0.000 0.247 85 D C 0.581 176.901 176.300 0.034 0.000 1.147 85 D CA 0.442 54.471 54.000 0.050 0.000 0.879 85 D CB 0.664 41.526 40.800 0.104 0.000 1.179 85 D HN 0.544 nan 8.370 nan 0.000 0.456 86 E N 0.922 121.133 120.200 0.020 0.000 2.194 86 E HA 0.328 4.693 4.350 0.024 0.000 0.284 86 E C 0.003 176.595 176.600 -0.013 0.000 1.035 86 E CA -0.603 55.795 56.400 -0.003 0.000 0.836 86 E CB 1.450 31.146 29.700 -0.006 0.000 1.070 86 E HN 0.254 nan 8.360 nan 0.000 0.401 87 V N 0.611 120.500 119.914 -0.041 0.000 3.126 87 V HA 0.651 4.785 4.120 0.024 0.000 0.314 87 V C -0.485 175.522 176.094 -0.145 0.000 1.138 87 V CA -1.017 61.235 62.300 -0.080 0.000 1.034 87 V CB 1.666 33.448 31.823 -0.069 0.000 1.075 87 V HN 0.514 nan 8.190 nan 0.000 0.442 88 I N 1.722 122.158 120.570 -0.224 0.000 2.474 88 I HA 0.808 4.992 4.170 0.024 0.000 0.294 88 I C 0.066 176.075 176.117 -0.180 0.000 1.005 88 I CA -0.727 60.405 61.300 -0.280 0.000 1.113 88 I CB 2.010 39.630 38.000 -0.634 0.000 1.289 88 I HN 0.983 nan 8.210 nan 0.000 0.436 89 A N 4.378 127.141 122.820 -0.095 0.000 2.466 89 A HA 0.759 5.094 4.320 0.024 0.000 0.291 89 A C -0.520 177.075 177.584 0.018 0.000 1.234 89 A CA -0.339 51.688 52.037 -0.016 0.000 0.752 89 A CB 1.126 20.115 19.000 -0.018 0.000 1.153 89 A HN 0.612 nan 8.150 nan 0.000 0.458 90 T N 0.723 115.298 114.554 0.035 0.000 2.883 90 T HA 0.769 5.133 4.350 0.024 0.000 0.296 90 T C 0.384 175.042 174.700 -0.070 0.000 1.117 90 T CA 0.782 62.879 62.100 -0.006 0.000 1.006 90 T CB 1.337 70.214 68.868 0.015 0.000 1.191 90 T HN 1.488 nan 8.240 nan 0.000 0.508 91 S N 0.010 115.604 115.700 -0.177 0.000 3.368 91 S HA -0.174 4.310 4.470 0.024 0.000 0.632 91 S C 0.073 174.401 174.600 -0.454 0.000 2.690 91 S CA 0.924 58.899 58.200 -0.376 0.000 3.124 91 S CB -1.646 61.186 63.200 -0.614 0.000 0.317 91 S HN 1.083 nan 8.310 nan 0.000 1.617 92 Y N 0.171 119.948 120.300 -0.872 0.000 2.857 92 Y HA -0.351 4.211 4.550 0.020 0.000 0.463 92 Y C 1.925 177.279 175.900 -0.910 0.000 1.175 92 Y CA 1.589 58.890 58.100 -1.332 0.000 2.549 92 Y CB -1.275 35.830 38.460 -2.258 0.000 1.208 92 Y HN 0.759 nan 8.280 nan 0.000 0.633 93 E N 0.448 120.264 120.200 -0.640 0.000 2.347 93 E HA 0.013 4.377 4.350 0.024 0.000 0.196 93 E C -0.096 176.468 176.600 -0.061 0.000 1.008 93 E CA 0.330 56.633 56.400 -0.162 0.000 0.852 93 E CB -0.178 29.602 29.700 0.134 0.000 0.783 93 E HN 0.189 nan 8.360 nan 0.000 0.505 94 L N 0.660 121.848 121.223 -0.058 0.000 2.540 94 L HA -0.009 4.345 4.340 0.024 0.000 0.276 94 L C 1.374 178.231 176.870 -0.022 0.000 1.212 94 L CA 0.694 55.549 54.840 0.026 0.000 0.893 94 L CB 0.038 42.133 42.059 0.060 0.000 1.138 94 L HN 0.290 nan 8.230 nan 0.000 0.491 95 G N 2.262 111.062 108.800 -0.001 0.000 2.176 95 G HA2 -0.235 3.740 3.960 0.024 0.000 0.253 95 G HA3 -0.235 3.740 3.960 0.024 0.000 0.253 95 G C 0.446 175.324 174.900 -0.036 0.000 0.979 95 G CA 0.277 45.370 45.100 -0.012 0.000 0.641 95 G HN 0.474 nan 8.290 nan 0.000 0.530 96 V N 0.103 119.990 119.914 -0.045 0.000 3.134 96 V HA 0.310 4.444 4.120 0.024 0.000 0.222 96 V C 1.963 178.015 176.094 -0.070 0.000 1.247 96 V CA 2.071 64.335 62.300 -0.060 0.000 1.281 96 V CB 0.773 32.561 31.823 -0.058 0.000 1.169 96 V HN 1.007 nan 8.190 nan 0.000 0.512 97 S N -0.130 115.552 115.700 -0.030 0.000 2.754 97 S HA 0.502 4.986 4.470 0.024 0.000 0.247 97 S C 0.098 174.712 174.600 0.022 0.000 1.031 97 S CA -0.391 57.798 58.200 -0.018 0.000 1.014 97 S CB 0.368 63.579 63.200 0.019 0.000 0.918 97 S HN 0.432 nan 8.310 nan 0.000 0.519 98 R N 0.484 121.004 120.500 0.033 0.000 2.663 98 R HA 0.291 4.645 4.340 0.024 0.000 0.267 98 R C -1.928 174.408 176.300 0.061 0.000 1.038 98 R CA -0.517 55.624 56.100 0.068 0.000 0.886 98 R CB 0.957 31.344 30.300 0.144 0.000 1.249 98 R HN 0.146 nan 8.270 nan 0.000 0.463 99 D N 0.992 121.430 120.400 0.064 0.000 2.583 99 D HA 0.106 4.760 4.640 0.024 0.000 0.232 99 D C 0.392 176.736 176.300 0.072 0.000 1.128 99 D CA 1.026 55.067 54.000 0.069 0.000 0.859 99 D CB 0.942 41.792 40.800 0.083 0.000 1.169 99 D HN 0.616 nan 8.370 nan 0.000 0.481 100 G N 0.477 109.315 108.800 0.063 0.000 2.828 100 G HA2 0.493 4.467 3.960 0.024 0.000 0.244 100 G HA3 0.493 4.467 3.960 0.024 0.000 0.244 100 G C 0.956 175.887 174.900 0.052 0.000 1.365 100 G CA -0.276 44.855 45.100 0.052 0.000 1.041 100 G HN 0.441 nan 8.290 nan 0.000 0.560 101 G N -1.094 107.730 108.800 0.041 0.000 2.838 101 G HA2 0.135 4.110 3.960 0.024 0.000 0.210 101 G HA3 0.135 4.110 3.960 0.024 0.000 0.210 101 G C 0.819 175.740 174.900 0.035 0.000 1.153 101 G CA -0.272 44.847 45.100 0.032 0.000 0.778 101 G HN 0.315 nan 8.290 nan 0.000 0.539 102 L N 3.049 124.300 121.223 0.047 0.000 2.416 102 L HA 0.314 4.668 4.340 0.024 0.000 0.243 102 L C 0.202 177.114 176.870 0.069 0.000 1.373 102 L CA -0.235 54.635 54.840 0.049 0.000 1.227 102 L CB -0.492 41.595 42.059 0.047 0.000 1.428 102 L HN 0.261 nan 8.230 nan 0.000 0.425 103 S N -0.735 115.003 115.700 0.063 0.000 2.560 103 S HA 0.279 4.763 4.470 0.024 0.000 0.283 103 S C -0.690 173.927 174.600 0.028 0.000 1.141 103 S CA -1.192 57.078 58.200 0.115 0.000 0.902 103 S CB 1.091 64.424 63.200 0.221 0.000 1.104 103 S HN 0.370 nan 8.310 nan 0.000 0.454 104 E N 1.505 121.730 120.200 0.040 0.000 2.492 104 E HA 0.158 4.523 4.350 0.024 0.000 0.266 104 E C -0.862 175.415 176.600 -0.538 0.000 1.047 104 E CA 0.309 56.572 56.400 -0.228 0.000 0.968 104 E CB -0.157 29.527 29.700 -0.027 0.000 0.960 104 E HN 0.731 nan 8.360 nan 0.000 0.452 105 Y N -1.854 118.217 120.300 -0.381 0.000 2.562 105 Y HA -0.171 4.393 4.550 0.023 0.000 0.040 105 Y C -0.167 175.521 175.900 -0.353 0.000 1.750 105 Y CA 0.459 58.232 58.100 -0.545 0.000 1.377 105 Y CB -1.088 36.761 38.460 -1.020 0.000 2.024 105 Y HN 0.672 nan 8.280 nan 0.000 0.263 106 A N 2.456 125.235 122.820 -0.068 0.000 2.488 106 A HA 0.689 5.024 4.320 0.024 0.000 0.295 106 A C -0.596 176.973 177.584 -0.024 0.000 1.045 106 A CA -0.144 51.880 52.037 -0.020 0.000 0.703 106 A CB 1.809 20.797 19.000 -0.021 0.000 1.271 106 A HN 1.134 nan 8.150 nan 0.000 0.400 107 S N 1.782 117.478 115.700 -0.008 0.000 2.411 107 S HA 0.560 5.044 4.470 0.024 0.000 0.294 107 S C -0.427 174.139 174.600 -0.057 0.000 1.115 107 S CA -0.147 58.029 58.200 -0.040 0.000 1.071 107 S CB 0.197 63.380 63.200 -0.027 0.000 0.967 107 S HN 2.047 nan 8.310 nan 0.000 0.488 108 V N 5.741 125.590 119.914 -0.109 0.000 2.789 108 V HA 0.749 4.883 4.120 0.024 0.000 0.311 108 V C -2.797 173.116 176.094 -0.302 0.000 1.073 108 V CA -2.590 59.626 62.300 -0.139 0.000 0.921 108 V CB 2.109 33.914 31.823 -0.030 0.000 1.009 108 V HN 0.702 nan 8.190 nan 0.000 0.426 109 P HA 0.157 nan 4.420 nan 0.000 0.262 109 P C 1.126 178.085 177.300 -0.568 0.000 1.199 109 P CA 0.936 63.644 63.100 -0.654 0.000 0.763 109 P CB 0.797 31.781 31.700 -1.193 0.000 0.790 110 G N 3.969 112.509 108.800 -0.434 0.000 2.663 110 G HA2 -0.337 3.637 3.960 0.024 0.000 0.222 110 G HA3 -0.337 3.637 3.960 0.024 0.000 0.222 110 G C 0.771 175.591 174.900 -0.134 0.000 1.146 110 G CA 1.103 45.978 45.100 -0.376 0.000 0.764 110 G HN 0.445 nan 8.290 nan 0.000 0.608 111 D N -0.913 119.372 120.400 -0.193 0.000 2.403 111 D HA -0.023 4.631 4.640 0.024 0.000 0.227 111 D C 1.267 177.522 176.300 -0.075 0.000 0.995 111 D CA 0.530 54.458 54.000 -0.120 0.000 0.928 111 D CB -0.000 40.667 40.800 -0.220 0.000 0.887 111 D HN 0.587 nan 8.370 nan 0.000 0.529 112 W N 0.123 121.226 121.300 -0.328 0.000 2.871 112 W HA 0.326 4.998 4.660 0.019 0.000 0.340 112 W C -0.064 176.349 176.519 -0.176 0.000 1.058 112 W CA -0.594 56.507 57.345 -0.407 0.000 1.633 112 W CB -0.414 28.736 29.460 -0.517 0.000 1.067 112 W HN -0.108 nan 8.180 nan 0.000 0.554 113 L N 1.815 122.999 121.223 -0.065 0.000 2.410 113 L HA 0.171 4.525 4.340 0.024 0.000 0.273 113 L C 0.446 177.363 176.870 0.079 0.000 1.152 113 L CA -0.111 54.657 54.840 -0.120 0.000 0.855 113 L CB 0.700 42.407 42.059 -0.587 0.000 1.129 113 L HN -0.383 nan 8.230 nan 0.000 0.463 114 V N 6.004 125.913 119.914 -0.009 0.000 2.370 114 V HA 0.443 4.578 4.120 0.024 0.000 0.283 114 V C -2.266 173.791 176.094 -0.061 0.000 1.023 114 V CA -2.132 60.151 62.300 -0.029 0.000 0.857 114 V CB 1.727 33.464 31.823 -0.143 0.000 0.985 114 V HN 0.522 nan 8.190 nan 0.000 0.443 115 P HA 0.115 nan 4.420 nan 0.000 0.266 115 P C -0.419 176.853 177.300 -0.046 0.000 1.215 115 P CA -0.191 62.929 63.100 0.033 0.000 0.763 115 P CB 0.429 32.156 31.700 0.045 0.000 0.806 116 L N 7.533 128.717 121.223 -0.066 0.000 2.615 116 L HA 0.157 4.512 4.340 0.024 0.000 0.271 116 L C -2.116 174.735 176.870 -0.031 0.000 1.183 116 L CA -1.310 53.471 54.840 -0.099 0.000 0.933 116 L CB -0.953 41.061 42.059 -0.074 0.000 1.199 116 L HN 0.298 nan 8.230 nan 0.000 0.487 117 P HA -0.008 nan 4.420 nan 0.000 0.265 117 P C 0.097 177.429 177.300 0.052 0.000 1.187 117 P CA -0.039 63.096 63.100 0.058 0.000 0.766 117 P CB 0.585 32.362 31.700 0.128 0.000 0.820 118 Q N 2.408 122.237 119.800 0.048 0.000 2.181 118 Q HA -0.182 4.172 4.340 0.024 0.000 0.205 118 Q C 1.047 177.074 176.000 0.045 0.000 0.980 118 Q CA 1.642 57.468 55.803 0.039 0.000 0.862 118 Q CB -0.535 28.224 28.738 0.034 0.000 0.905 118 Q HN 0.472 nan 8.270 nan 0.000 0.429 119 N N -0.541 118.196 118.700 0.062 0.000 2.380 119 N HA 0.133 4.888 4.740 0.024 0.000 0.255 119 N C -1.132 174.426 175.510 0.080 0.000 1.158 119 N CA -0.036 53.051 53.050 0.061 0.000 0.878 119 N CB 0.221 38.744 38.487 0.060 0.000 1.138 119 N HN 0.116 nan 8.380 nan 0.000 0.509 120 L N 0.973 122.247 121.223 0.085 0.000 2.381 120 L HA 0.372 4.726 4.340 0.024 0.000 0.268 120 L C 0.347 177.245 176.870 0.047 0.000 0.997 120 L CA -0.741 54.156 54.840 0.095 0.000 0.818 120 L CB 2.053 44.216 42.059 0.174 0.000 1.310 120 L HN 0.077 nan 8.230 nan 0.000 0.416 121 S N 1.514 117.224 115.700 0.018 0.000 2.707 121 S HA 0.439 4.924 4.470 0.024 0.000 0.276 121 S C 0.977 175.568 174.600 -0.015 0.000 1.179 121 S CA -0.783 57.417 58.200 -0.001 0.000 0.992 121 S CB 1.260 64.449 63.200 -0.019 0.000 1.030 121 S HN 0.583 nan 8.310 nan 0.000 0.554 122 L N 0.834 122.057 121.223 0.001 0.000 2.083 122 L HA -0.087 4.267 4.340 0.024 0.000 0.209 122 L C 2.773 179.594 176.870 -0.082 0.000 1.083 122 L CA 1.768 56.621 54.840 0.023 0.000 0.752 122 L CB -0.430 41.708 42.059 0.131 0.000 0.899 122 L HN 0.894 nan 8.230 nan 0.000 0.433 123 K N 0.389 120.608 120.400 -0.302 0.000 2.116 123 K HA -0.163 4.171 4.320 0.024 0.000 0.203 123 K C 1.735 178.123 176.600 -0.354 0.000 1.052 123 K CA 1.274 57.092 56.287 -0.782 0.000 0.952 123 K CB -0.062 31.718 32.500 -1.200 0.000 0.729 123 K HN 0.315 nan 8.250 nan 0.000 0.446 124 E N 1.172 121.254 120.200 -0.197 0.000 2.160 124 E HA -0.126 4.239 4.350 0.024 0.000 0.195 124 E C 0.951 177.535 176.600 -0.027 0.000 0.991 124 E CA 0.698 57.009 56.400 -0.148 0.000 0.810 124 E CB -0.184 29.456 29.700 -0.101 0.000 0.742 124 E HN 0.464 nan 8.360 nan 0.000 0.466 128 Y N 1.241 121.595 120.300 0.090 0.000 2.186 128 Y HA 0.425 4.991 4.550 0.026 0.000 0.286 128 Y C 1.938 177.904 175.900 0.110 0.000 1.109 128 Y CA 1.366 59.521 58.100 0.092 0.000 1.099 128 Y CB 0.040 38.582 38.460 0.136 0.000 1.030 128 Y HN 0.428 nan 8.280 nan 0.000 0.495 129 G N 0.249 109.299 108.800 0.416 0.000 2.601 129 G HA2 -0.358 3.616 3.960 0.024 0.000 0.261 129 G HA3 -0.358 3.616 3.960 0.024 0.000 0.261 129 G C 0.730 175.756 174.900 0.210 0.000 1.289 129 G CA 0.239 45.519 45.100 0.300 0.000 0.920 129 G HN 0.288 nan 8.290 nan 0.000 0.571 130 T N 1.250 115.885 114.554 0.136 0.000 2.684 130 T HA 0.166 4.531 4.350 0.024 0.000 0.267 130 T C 1.773 176.525 174.700 0.086 0.000 1.036 130 T CA 2.525 64.676 62.100 0.084 0.000 1.148 130 T CB -0.652 68.235 68.868 0.032 0.000 0.863 130 T HN 1.678 nan 8.240 nan 0.000 0.436 131 A N -0.161 122.704 122.820 0.075 0.000 2.407 131 A HA 0.546 4.880 4.320 0.024 0.000 0.248 131 A C 1.553 179.162 177.584 0.041 0.000 1.082 131 A CA 0.292 52.356 52.037 0.045 0.000 0.785 131 A CB -0.297 18.737 19.000 0.056 0.000 1.020 131 A HN 0.755 nan 8.150 nan 0.000 0.489 132 G N 0.456 109.242 108.800 -0.023 0.000 4.391 132 G HA2 -0.314 3.661 3.960 0.024 0.000 0.210 132 G HA3 -0.314 3.661 3.960 0.024 0.000 0.210 132 G C 1.078 175.804 174.900 -0.290 0.000 1.547 132 G CA 0.953 46.020 45.100 -0.054 0.000 1.103 132 G HN 1.356 nan 8.290 nan 0.000 0.637 133 F N 2.593 122.275 119.950 -0.446 0.000 2.091 133 F HA -0.026 4.513 4.527 0.020 0.000 0.299 133 F C 2.964 178.549 175.800 -0.359 0.000 1.103 133 F CA 3.174 60.827 58.000 -0.577 0.000 1.228 133 F CB -0.490 38.188 39.000 -0.536 0.000 0.984 133 F HN 0.306 nan 8.300 nan 0.000 0.477 134 T N 0.467 114.951 114.554 -0.117 0.000 2.746 134 T HA -0.180 4.184 4.350 0.024 0.000 0.267 134 T C 2.191 176.750 174.700 -0.236 0.000 1.039 134 T CA 1.326 63.335 62.100 -0.152 0.000 1.142 134 T CB -0.837 68.001 68.868 -0.050 0.000 0.866 134 T HN 0.382 nan 8.240 nan 0.000 0.444 135 A N 1.651 124.344 122.820 -0.211 0.000 1.858 135 A HA 0.121 4.455 4.320 0.024 0.000 0.216 135 A C 2.691 180.106 177.584 -0.282 0.000 1.190 135 A CA 1.947 53.863 52.037 -0.201 0.000 0.617 135 A CB -1.288 17.627 19.000 -0.141 0.000 0.827 135 A HN 0.505 nan 8.150 nan 0.000 0.443 136 A N -0.747 121.830 122.820 -0.406 0.000 1.940 136 A HA -0.079 4.255 4.320 0.024 0.000 0.219 136 A C 2.110 179.424 177.584 -0.449 0.000 1.176 136 A CA 1.827 53.599 52.037 -0.442 0.000 0.631 136 A CB -0.635 17.996 19.000 -0.616 0.000 0.814 136 A HN 0.687 nan 8.150 nan 0.000 0.446 137 L N 0.124 120.979 121.223 -0.613 0.000 2.131 137 L HA -0.105 4.249 4.340 0.024 0.000 0.210 137 L C 2.431 179.168 176.870 -0.222 0.000 1.092 137 L CA 2.481 57.028 54.840 -0.487 0.000 0.759 137 L CB -0.720 41.005 42.059 -0.556 0.000 0.903 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 S N -1.405 114.169 115.700 -0.211 0.000 2.387 138 S HA -0.088 4.396 4.470 0.024 0.000 0.226 138 S C 1.917 176.441 174.600 -0.127 0.000 1.026 138 S CA 1.226 59.337 58.200 -0.148 0.000 0.972 138 S CB -0.265 62.844 63.200 -0.151 0.000 0.814 138 S HN 0.353 nan 8.310 nan 0.000 0.477 139 V N 1.088 120.920 119.914 -0.137 0.000 2.379 139 V HA -0.132 4.003 4.120 0.024 0.000 0.245 139 V C 2.183 178.253 176.094 -0.039 0.000 1.044 139 V CA 1.844 64.073 62.300 -0.118 0.000 1.036 139 V CB -0.830 30.925 31.823 -0.114 0.000 0.664 139 V HN 0.451 nan 8.190 nan 0.000 0.453 140 H N 0.924 119.904 119.070 -0.151 0.000 2.290 140 H HA -0.111 4.456 4.556 0.018 0.000 0.298 140 H C 2.529 177.803 175.328 -0.090 0.000 1.087 140 H CA 1.954 57.932 56.048 -0.116 0.000 1.291 140 H CB 0.012 29.683 29.762 -0.152 0.000 1.369 140 H HN 0.125 nan 8.280 nan 0.000 0.492 141 R N -0.001 120.491 120.500 -0.013 0.000 2.105 141 R HA -0.102 4.252 4.340 0.024 0.000 0.239 141 R C 2.535 178.786 176.300 -0.082 0.000 1.135 141 R CA 1.294 57.356 56.100 -0.064 0.000 0.967 141 R CB -0.652 29.623 30.300 -0.042 0.000 0.861 141 R HN 0.404 nan 8.270 nan 0.000 0.442 142 L N 0.396 121.572 121.223 -0.079 0.000 2.179 142 L HA -0.068 4.286 4.340 0.024 0.000 0.208 142 L C 2.083 178.915 176.870 -0.063 0.000 1.096 142 L CA 0.999 55.794 54.840 -0.074 0.000 0.779 142 L CB -0.309 41.691 42.059 -0.097 0.000 0.922 142 L HN 0.155 nan 8.230 nan 0.000 0.443 143 E N -0.028 120.130 120.200 -0.070 0.000 2.338 143 E HA -0.199 4.165 4.350 0.024 0.000 0.197 143 E C 1.617 178.168 176.600 -0.081 0.000 1.007 143 E CA 0.684 57.057 56.400 -0.044 0.000 0.849 143 E CB 0.115 29.806 29.700 -0.016 0.000 0.774 143 E HN 0.578 nan 8.360 nan 0.000 0.506 144 Q N -0.298 119.429 119.800 -0.122 0.000 2.319 144 Q HA 0.129 4.483 4.340 0.024 0.000 0.202 144 Q C 0.444 176.402 176.000 -0.071 0.000 0.896 144 Q CA -0.006 55.725 55.803 -0.119 0.000 0.942 144 Q CB 0.566 29.213 28.738 -0.151 0.000 1.083 144 Q HN 0.094 nan 8.270 nan 0.000 0.510 145 N N 0.007 118.673 118.700 -0.057 0.000 2.458 145 N HA 0.137 4.891 4.740 0.024 0.000 0.274 145 N C 0.274 175.766 175.510 -0.030 0.000 1.242 145 N CA 0.508 53.533 53.050 -0.040 0.000 0.904 145 N CB 1.551 40.016 38.487 -0.038 0.000 1.206 145 N HN 0.382 nan 8.380 nan 0.000 0.510 146 G N 0.208 108.996 108.800 -0.019 0.000 2.218 146 G HA2 -0.207 3.768 3.960 0.024 0.000 0.216 146 G HA3 -0.207 3.768 3.960 0.024 0.000 0.216 146 G C 0.038 174.953 174.900 0.025 0.000 0.994 146 G CA -0.532 44.567 45.100 -0.003 0.000 0.637 146 G HN 0.315 nan 8.290 nan 0.000 0.505 147 L N 1.698 122.943 121.223 0.036 0.000 2.455 147 L HA 0.582 4.936 4.340 0.024 0.000 0.272 147 L C 0.210 177.181 176.870 0.169 0.000 1.174 147 L CA 0.904 55.805 54.840 0.102 0.000 0.869 147 L CB 1.261 43.359 42.059 0.065 0.000 1.130 147 L HN 0.293 nan 8.230 nan 0.000 0.474 148 S N 4.600 120.425 115.700 0.209 0.000 2.537 148 S HA 0.475 4.960 4.470 0.024 0.000 0.270 148 S C -2.340 172.238 174.600 -0.038 0.000 1.142 148 S CA -0.916 57.337 58.200 0.087 0.000 0.870 148 S CB 2.109 65.318 63.200 0.015 0.000 1.112 148 S HN 0.382 nan 8.310 nan 0.000 0.466 149 P HA 0.078 nan 4.420 nan 0.000 0.288 149 P C 0.219 177.392 177.300 -0.212 0.000 1.448 149 P CA 0.643 63.300 63.100 -0.739 0.000 0.764 149 P CB -0.162 31.041 31.700 -0.827 0.000 1.472 150 E N -1.417 118.744 120.200 -0.065 0.000 2.767 150 E HA 0.051 4.415 4.350 0.024 0.000 0.192 150 E C 0.519 177.133 176.600 0.023 0.000 0.938 150 E CA 0.052 56.439 56.400 -0.022 0.000 1.312 150 E CB -0.244 29.430 29.700 -0.043 0.000 1.072 150 E HN 0.079 nan 8.360 nan 0.000 0.511 151 K N 1.203 121.637 120.400 0.057 0.000 2.404 151 K HA 0.350 4.684 4.320 0.024 0.000 0.194 151 K C 0.720 177.368 176.600 0.080 0.000 1.023 151 K CA 0.630 56.957 56.287 0.067 0.000 1.094 151 K CB 1.102 33.648 32.500 0.075 0.000 0.841 151 K HN 0.293 nan 8.250 nan 0.000 0.523 152 G N 0.930 109.787 108.800 0.095 0.000 2.331 152 G HA2 -0.174 3.801 3.960 0.024 0.000 0.402 152 G HA3 -0.174 3.801 3.960 0.024 0.000 0.402 152 G C -1.159 173.834 174.900 0.154 0.000 1.275 152 G CA -0.767 44.394 45.100 0.102 0.000 1.003 152 G HN -0.017 nan 8.290 nan 0.000 0.500 153 S N -1.285 114.506 115.700 0.151 0.000 2.549 153 S HA 0.504 4.988 4.470 0.024 0.000 0.279 153 S C 0.376 175.116 174.600 0.234 0.000 1.321 153 S CA -0.147 58.169 58.200 0.193 0.000 1.054 153 S CB 0.710 64.028 63.200 0.197 0.000 0.899 153 S HN 1.297 nan 8.310 nan 0.000 0.497 154 V N 6.696 126.701 119.914 0.151 0.000 2.427 154 V HA 0.384 4.518 4.120 0.024 0.000 0.286 154 V C 0.111 176.161 176.094 -0.073 0.000 1.034 154 V CA -0.795 61.519 62.300 0.023 0.000 0.893 154 V CB 1.551 33.289 31.823 -0.142 0.000 0.982 154 V HN 0.787 nan 8.190 nan 0.000 0.452 155 L N 6.803 127.889 121.223 -0.229 0.000 2.265 155 L HA 0.521 4.875 4.340 0.024 0.000 0.288 155 L C -0.665 175.998 176.870 -0.345 0.000 1.058 155 L CA -0.164 54.388 54.840 -0.480 0.000 0.809 155 L CB 1.610 42.979 42.059 -1.151 0.000 1.179 155 L HN 0.453 nan 8.230 nan 0.000 0.429 156 V N 3.959 123.715 119.914 -0.262 0.000 2.350 156 V HA 0.287 4.421 4.120 0.024 0.000 0.276 156 V C 0.722 176.695 176.094 -0.202 0.000 1.028 156 V CA -0.641 61.536 62.300 -0.205 0.000 0.860 156 V CB 1.143 32.882 31.823 -0.140 0.000 0.990 156 V HN 0.882 nan 8.190 nan 0.000 0.453 157 T N 0.952 115.384 114.554 -0.203 0.000 2.899 157 T HA 0.545 4.909 4.350 0.024 0.000 0.284 157 T C 1.075 175.707 174.700 -0.113 0.000 1.004 157 T CA 0.246 62.248 62.100 -0.163 0.000 1.043 157 T CB 1.373 70.146 68.868 -0.159 0.000 1.013 157 T HN 1.865 nan 8.240 nan 0.000 0.518 158 G N 0.779 109.528 108.800 -0.085 0.000 2.395 158 G HA2 0.068 4.042 3.960 0.024 0.000 0.300 158 G HA3 0.068 4.042 3.960 0.024 0.000 0.300 158 G C 0.473 175.342 174.900 -0.051 0.000 0.998 158 G CA 0.157 45.218 45.100 -0.064 0.000 1.046 158 G HN 1.407 nan 8.290 nan 0.000 0.513 159 A N -1.231 121.564 122.820 -0.042 0.000 2.307 159 A HA 0.706 5.040 4.320 0.024 0.000 0.271 159 A C 1.817 179.417 177.584 0.025 0.000 1.188 159 A CA 1.662 53.690 52.037 -0.016 0.000 0.810 159 A CB 0.019 19.014 19.000 -0.009 0.000 1.123 159 A HN 1.766 nan 8.150 nan 0.000 0.509 160 T N -2.308 112.299 114.554 0.089 0.000 11.472 160 T HA -0.193 4.171 4.350 0.024 0.000 0.387 160 T C 1.028 175.760 174.700 0.052 0.000 1.670 160 T CA 2.532 64.698 62.100 0.109 0.000 2.698 160 T CB -1.762 67.132 68.868 0.043 0.000 2.581 160 T HN 2.051 nan 8.240 nan 0.000 0.809 161 G N -0.529 108.280 108.800 0.014 0.000 2.489 161 G HA2 0.508 4.482 3.960 0.024 0.000 0.271 161 G HA3 0.508 4.482 3.960 0.024 0.000 0.271 161 G C 1.238 176.148 174.900 0.017 0.000 1.427 161 G CA 0.380 45.476 45.100 -0.007 0.000 1.057 161 G HN 0.644 nan 8.290 nan 0.000 0.532 162 G N -1.307 107.496 108.800 0.004 0.000 2.505 162 G HA2 -0.126 3.849 3.960 0.024 0.000 0.214 162 G HA3 -0.126 3.849 3.960 0.024 0.000 0.214 162 G C 1.700 176.613 174.900 0.022 0.000 1.237 162 G CA 1.371 46.489 45.100 0.030 0.000 0.802 162 G HN 0.445 nan 8.290 nan 0.000 0.549 163 V N 1.533 121.441 119.914 -0.009 0.000 2.407 163 V HA -0.045 4.089 4.120 0.024 0.000 0.248 163 V C 3.053 179.127 176.094 -0.033 0.000 1.055 163 V CA 2.053 64.336 62.300 -0.027 0.000 1.049 163 V CB -0.787 31.006 31.823 -0.051 0.000 0.662 163 V HN 0.471 nan 8.190 nan 0.000 0.455 164 G N -0.292 108.488 108.800 -0.032 0.000 2.396 164 G HA2 -0.061 3.914 3.960 0.024 0.000 0.214 164 G HA3 -0.061 3.914 3.960 0.024 0.000 0.214 164 G C 1.632 176.519 174.900 -0.022 0.000 1.166 164 G CA 0.764 45.837 45.100 -0.044 0.000 0.793 164 G HN 0.556 nan 8.290 nan 0.000 0.533 165 G N 1.382 110.193 108.800 0.018 0.000 2.446 165 G HA2 -0.198 3.777 3.960 0.024 0.000 0.217 165 G HA3 -0.198 3.777 3.960 0.024 0.000 0.217 165 G C 1.663 176.570 174.900 0.012 0.000 1.168 165 G CA 0.963 46.089 45.100 0.044 0.000 0.771 165 G HN 0.312 nan 8.290 nan 0.000 0.551 166 I N 1.711 122.297 120.570 0.026 0.000 2.252 166 I HA -0.094 4.090 4.170 0.024 0.000 0.245 166 I C 3.236 179.350 176.117 -0.005 0.000 1.102 166 I CA 1.234 62.554 61.300 0.034 0.000 1.385 166 I CB -1.250 36.793 38.000 0.072 0.000 1.064 166 I HN 0.267 nan 8.210 nan 0.000 0.414 167 A N 0.711 123.506 122.820 -0.041 0.000 1.930 167 A HA -0.108 4.227 4.320 0.024 0.000 0.217 167 A C 2.558 180.101 177.584 -0.068 0.000 1.175 167 A CA 1.315 53.308 52.037 -0.074 0.000 0.627 167 A CB -0.852 18.086 19.000 -0.103 0.000 0.815 167 A HN 0.217 nan 8.150 nan 0.000 0.443 168 V N 0.475 120.354 119.914 -0.059 0.000 2.219 168 V HA -0.231 3.903 4.120 0.024 0.000 0.248 168 V C 1.848 177.918 176.094 -0.040 0.000 1.053 168 V CA 1.795 64.061 62.300 -0.056 0.000 1.009 168 V CB -1.069 30.719 31.823 -0.058 0.000 0.636 168 V HN 0.550 nan 8.190 nan 0.000 0.445 172 N N 1.094 119.833 118.700 0.065 0.000 2.216 172 N HA -0.201 4.554 4.740 0.024 0.000 0.183 172 N C 1.683 177.234 175.510 0.069 0.000 1.017 172 N CA 1.631 54.723 53.050 0.071 0.000 0.861 172 N CB 0.560 39.065 38.487 0.029 0.000 0.986 172 N HN 0.305 nan 8.380 nan 0.000 0.428 173 K N 1.290 121.725 120.400 0.058 0.000 2.147 173 K HA -0.006 4.328 4.320 0.024 0.000 0.205 173 K C 1.724 178.359 176.600 0.058 0.000 1.049 173 K CA 0.980 57.297 56.287 0.049 0.000 0.936 173 K CB -0.090 32.437 32.500 0.045 0.000 0.722 173 K HN -0.013 nan 8.250 nan 0.000 0.446 174 R N -0.190 120.371 120.500 0.102 0.000 2.328 174 R HA 0.045 4.399 4.340 0.024 0.000 0.207 174 R C 0.937 177.240 176.300 0.004 0.000 1.056 174 R CA 0.963 57.119 56.100 0.093 0.000 1.016 174 R CB -0.558 29.891 30.300 0.248 0.000 0.872 174 R HN 0.623 nan 8.270 nan 0.000 0.471 175 G N 0.030 108.849 108.800 0.033 0.000 2.141 175 G HA2 -0.287 3.687 3.960 0.024 0.000 0.242 175 G HA3 -0.287 3.687 3.960 0.024 0.000 0.242 175 G C -0.203 174.665 174.900 -0.053 0.000 0.982 175 G CA 0.012 45.091 45.100 -0.034 0.000 0.662 175 G HN 0.290 nan 8.290 nan 0.000 0.527 176 Y N 1.001 121.301 120.300 -0.000 0.000 2.314 176 Y HA 0.444 5.008 4.550 0.022 0.000 0.334 176 Y C 0.873 176.778 175.900 0.008 0.000 1.266 176 Y CA -0.582 57.521 58.100 0.005 0.000 1.391 176 Y CB 0.568 39.029 38.460 0.003 0.000 1.306 176 Y HN 0.047 nan 8.280 nan 0.000 0.558 177 D N 1.505 122.031 120.400 0.210 0.000 2.316 177 D HA 0.256 4.910 4.640 0.024 0.000 0.245 177 D C -0.861 175.510 176.300 0.118 0.000 1.171 177 D CA 0.079 54.155 54.000 0.127 0.000 0.856 177 D CB 1.418 42.277 40.800 0.099 0.000 1.090 177 D HN 0.140 nan 8.370 nan 0.000 0.476 178 V N 2.860 122.820 119.914 0.075 0.000 2.483 178 V HA 0.331 4.466 4.120 0.024 0.000 0.295 178 V C 0.309 176.425 176.094 0.037 0.000 1.035 178 V CA -0.759 61.563 62.300 0.036 0.000 0.896 178 V CB 2.150 33.975 31.823 0.003 0.000 0.986 178 V HN 0.225 nan 8.190 nan 0.000 0.447 179 V N 3.582 123.510 119.914 0.022 0.000 2.448 179 V HA 0.830 4.964 4.120 0.024 0.000 0.295 179 V C 0.163 176.227 176.094 -0.050 0.000 1.025 179 V CA -0.501 61.818 62.300 0.032 0.000 0.859 179 V CB 1.634 33.524 31.823 0.111 0.000 0.988 179 V HN 1.000 nan 8.190 nan 0.000 0.431 180 A N 3.335 126.137 122.820 -0.031 0.000 2.342 180 A HA 0.843 5.177 4.320 0.024 0.000 0.323 180 A C -0.086 177.469 177.584 -0.047 0.000 1.125 180 A CA -0.458 51.543 52.037 -0.060 0.000 0.785 180 A CB 1.694 20.674 19.000 -0.033 0.000 1.221 180 A HN 0.965 nan 8.150 nan 0.000 0.463 181 S N 1.825 117.475 115.700 -0.083 0.000 2.475 181 S HA 0.838 5.322 4.470 0.024 0.000 0.298 181 S C -0.157 174.423 174.600 -0.032 0.000 1.119 181 S CA -0.017 58.152 58.200 -0.052 0.000 1.085 181 S CB 1.000 64.145 63.200 -0.092 0.000 1.028 181 S HN 0.972 nan 8.310 nan 0.000 0.489 182 T N 2.205 116.756 114.554 -0.006 0.000 2.864 182 T HA 0.575 4.940 4.350 0.024 0.000 0.299 182 T C 1.014 175.718 174.700 0.007 0.000 1.166 182 T CA -0.463 61.637 62.100 -0.000 0.000 1.007 182 T CB 1.205 70.081 68.868 0.013 0.000 1.219 182 T HN 0.693 nan 8.240 nan 0.000 0.506 183 G N 0.095 108.897 108.800 0.005 0.000 2.712 183 G HA2 0.030 4.005 3.960 0.024 0.000 0.212 183 G HA3 0.030 4.005 3.960 0.024 0.000 0.212 183 G C 0.389 175.293 174.900 0.007 0.000 1.142 183 G CA -0.148 44.957 45.100 0.008 0.000 0.789 183 G HN 0.754 nan 8.290 nan 0.000 0.535 184 N N 0.121 118.825 118.700 0.007 0.000 2.527 184 N HA 0.340 5.094 4.740 0.024 0.000 0.236 184 N C -0.079 175.438 175.510 0.012 0.000 0.999 184 N CA -0.799 52.255 53.050 0.006 0.000 0.935 184 N CB 0.661 39.147 38.487 -0.001 0.000 1.132 184 N HN -0.142 nan 8.380 nan 0.000 0.511 185 R N 1.921 122.429 120.500 0.013 0.000 2.738 185 R HA 0.047 4.401 4.340 0.024 0.000 0.268 185 R C 0.540 176.851 176.300 0.018 0.000 1.062 185 R CA 0.670 56.781 56.100 0.018 0.000 1.158 185 R CB 0.120 30.429 30.300 0.015 0.000 1.046 185 R HN 0.699 nan 8.270 nan 0.000 0.493 186 E N -0.068 120.147 120.200 0.024 0.000 4.252 186 E HA -0.224 4.141 4.350 0.024 0.000 0.373 186 E C 0.659 177.279 176.600 0.032 0.000 0.570 186 E CA 1.590 58.004 56.400 0.023 0.000 1.570 186 E CB -1.576 28.130 29.700 0.011 0.000 1.887 186 E HN 0.623 nan 8.360 nan 0.000 0.407 187 A N 0.813 123.655 122.820 0.037 0.000 2.167 187 A HA 0.371 4.705 4.320 0.024 0.000 0.214 187 A C 2.346 179.994 177.584 0.107 0.000 1.151 187 A CA 1.776 53.858 52.037 0.074 0.000 0.735 187 A CB -0.297 18.740 19.000 0.061 0.000 0.802 187 A HN 0.414 nan 8.150 nan 0.000 0.467 188 A N 0.798 123.660 122.820 0.069 0.000 1.884 188 A HA -0.317 4.017 4.320 0.024 0.000 0.219 188 A C 1.864 179.487 177.584 0.066 0.000 1.197 188 A CA 2.414 54.487 52.037 0.060 0.000 0.637 188 A CB -0.839 18.186 19.000 0.041 0.000 0.827 188 A HN 0.516 nan 8.150 nan 0.000 0.450 189 D N -1.976 118.467 120.400 0.071 0.000 2.106 189 D HA -0.235 4.419 4.640 0.024 0.000 0.191 189 D C 1.806 178.159 176.300 0.087 0.000 0.997 189 D CA 1.930 55.970 54.000 0.067 0.000 0.834 189 D CB -0.367 40.473 40.800 0.066 0.000 0.956 189 D HN 0.609 nan 8.370 nan 0.000 0.448 190 Y N 0.430 120.731 120.300 0.002 0.000 2.293 190 Y HA -0.024 4.540 4.550 0.024 0.000 0.291 190 Y C 1.890 177.789 175.900 -0.001 0.000 1.137 190 Y CA 1.081 59.181 58.100 0.000 0.000 1.202 190 Y CB -0.141 38.319 38.460 -0.000 0.000 0.990 190 Y HN 0.017 nan 8.280 nan 0.000 0.537 191 L N 0.255 121.494 121.223 0.027 0.000 2.141 191 L HA -0.172 4.182 4.340 0.024 0.000 0.209 191 L C 2.355 179.162 176.870 -0.104 0.000 1.094 191 L CA 1.386 56.182 54.840 -0.074 0.000 0.763 191 L CB -0.445 41.628 42.059 0.023 0.000 0.908 191 L HN 0.146 nan 8.230 nan 0.000 0.437 192 K N -0.251 120.113 120.400 -0.059 0.000 2.103 192 K HA -0.136 4.198 4.320 0.024 0.000 0.204 192 K C 2.161 178.715 176.600 -0.076 0.000 1.052 192 K CA 1.029 57.288 56.287 -0.046 0.000 0.945 192 K CB -0.033 32.458 32.500 -0.014 0.000 0.722 192 K HN 0.366 nan 8.250 nan 0.000 0.443 193 Q N 0.569 120.304 119.800 -0.108 0.000 2.167 193 Q HA -0.086 4.268 4.340 0.024 0.000 0.202 193 Q C 1.889 177.787 176.000 -0.170 0.000 0.970 193 Q CA 0.932 56.662 55.803 -0.123 0.000 0.855 193 Q CB -0.047 28.615 28.738 -0.127 0.000 0.911 193 Q HN 0.314 nan 8.270 nan 0.000 0.438 194 L N -0.869 120.196 121.223 -0.264 0.000 2.549 194 L HA -0.028 4.326 4.340 0.024 0.000 0.229 194 L C 1.339 178.137 176.870 -0.120 0.000 1.158 194 L CA 0.801 55.506 54.840 -0.226 0.000 0.842 194 L CB -0.093 41.793 42.059 -0.288 0.000 0.952 194 L HN 0.468 nan 8.230 nan 0.000 0.452 195 G N -1.105 107.641 108.800 -0.089 0.000 2.255 195 G HA2 -0.172 3.802 3.960 0.024 0.000 0.196 195 G HA3 -0.172 3.802 3.960 0.024 0.000 0.196 195 G C 0.381 175.264 174.900 -0.028 0.000 0.998 195 G CA -0.244 44.829 45.100 -0.045 0.000 0.656 195 G HN 0.404 nan 8.290 nan 0.000 0.490 196 A N 0.959 123.757 122.820 -0.036 0.000 2.520 196 A HA 0.614 4.949 4.320 0.024 0.000 0.245 196 A C 1.520 179.104 177.584 0.001 0.000 1.072 196 A CA 1.356 53.385 52.037 -0.013 0.000 0.761 196 A CB 0.377 19.368 19.000 -0.016 0.000 1.004 196 A HN 1.553 nan 8.150 nan 0.000 0.499 197 S N 0.862 116.573 115.700 0.018 0.000 2.511 197 S HA 0.230 4.714 4.470 0.024 0.000 0.214 197 S C 0.334 174.954 174.600 0.034 0.000 0.997 197 S CA 0.364 58.579 58.200 0.024 0.000 0.908 197 S CB 0.065 63.284 63.200 0.031 0.000 0.803 197 S HN 0.825 nan 8.310 nan 0.000 0.504 198 E N 0.441 120.665 120.200 0.040 0.000 2.331 198 E HA 0.554 4.918 4.350 0.024 0.000 0.275 198 E C -1.985 174.642 176.600 0.045 0.000 0.895 198 E CA -0.749 55.681 56.400 0.049 0.000 0.753 198 E CB 2.387 32.132 29.700 0.076 0.000 1.216 198 E HN 0.072 nan 8.360 nan 0.000 0.434 199 V N 5.653 125.594 119.914 0.044 0.000 2.448 199 V HA 0.489 4.623 4.120 0.024 0.000 0.295 199 V C 0.229 176.354 176.094 0.052 0.000 1.025 199 V CA -0.529 61.796 62.300 0.041 0.000 0.859 199 V CB 0.865 32.708 31.823 0.034 0.000 0.988 199 V HN 0.589 nan 8.190 nan 0.000 0.431 200 I N 1.798 122.401 120.570 0.055 0.000 3.264 200 I HA 0.898 5.082 4.170 0.024 0.000 0.309 200 I C 0.361 176.508 176.117 0.050 0.000 1.099 200 I CA -0.660 60.683 61.300 0.072 0.000 0.989 200 I CB 2.279 40.354 38.000 0.125 0.000 1.250 200 I HN 0.591 nan 8.210 nan 0.000 0.478 201 S N 0.788 116.521 115.700 0.055 0.000 2.738 201 S HA 0.468 4.952 4.470 0.024 0.000 0.284 201 S C 0.908 175.531 174.600 0.039 0.000 1.146 201 S CA -0.821 57.403 58.200 0.039 0.000 0.997 201 S CB 1.530 64.751 63.200 0.035 0.000 1.081 201 S HN 0.747 nan 8.310 nan 0.000 0.553 202 R N 0.482 121.002 120.500 0.033 0.000 2.081 202 R HA -0.069 4.285 4.340 0.024 0.000 0.235 202 R C 1.915 178.257 176.300 0.071 0.000 1.131 202 R CA 1.704 57.831 56.100 0.046 0.000 0.960 202 R CB -0.702 29.627 30.300 0.049 0.000 0.856 202 R HN 0.680 nan 8.270 nan 0.000 0.436 203 E N 1.048 121.274 120.200 0.043 0.000 2.106 203 E HA -0.130 4.234 4.350 0.024 0.000 0.192 203 E C 1.344 177.981 176.600 0.061 0.000 0.984 203 E CA 0.938 57.351 56.400 0.023 0.000 0.806 203 E CB -0.219 29.472 29.700 -0.016 0.000 0.750 203 E HN 0.204 nan 8.360 nan 0.000 0.458 204 D N -0.427 120.025 120.400 0.087 0.000 2.417 204 D HA -0.098 4.556 4.640 0.024 0.000 0.225 204 D C 1.064 177.514 176.300 0.250 0.000 0.983 204 D CA 0.559 54.645 54.000 0.143 0.000 0.949 204 D CB 0.344 41.232 40.800 0.146 0.000 0.879 204 D HN 0.082 nan 8.370 nan 0.000 0.520 205 V N -1.495 118.554 119.914 0.225 0.000 3.251 205 V HA 0.092 4.226 4.120 0.024 0.000 0.239 205 V C -0.526 175.750 176.094 0.302 0.000 1.332 205 V CA -0.211 62.254 62.300 0.275 0.000 1.224 205 V CB 0.956 32.825 31.823 0.075 0.000 1.004 205 V HN 0.067 nan 8.190 nan 0.000 0.464 206 Y N 1.818 122.163 120.300 0.075 0.000 2.441 206 Y HA 0.570 5.134 4.550 0.024 0.000 0.334 206 Y C -0.989 174.935 175.900 0.040 0.000 1.061 206 Y CA -1.359 56.774 58.100 0.055 0.000 1.032 206 Y CB 1.577 40.059 38.460 0.037 0.000 1.266 206 Y HN 0.374 nan 8.280 nan 0.000 0.441 207 D N 2.430 122.482 120.400 -0.581 0.000 3.389 207 D HA 0.387 5.041 4.640 0.024 0.000 0.214 207 D C 0.222 176.132 176.300 -0.651 0.000 1.412 207 D CA -0.243 53.407 54.000 -0.584 0.000 1.099 207 D CB -0.197 40.479 40.800 -0.207 0.000 1.232 207 D HN 0.840 nan 8.370 nan 0.000 0.604 208 G N 0.515 109.142 108.800 -0.288 0.000 2.097 208 G HA2 0.237 4.211 3.960 0.024 0.000 0.256 208 G HA3 0.237 4.211 3.960 0.024 0.000 0.256 208 G C 1.103 175.980 174.900 -0.038 0.000 1.082 208 G CA 1.147 46.158 45.100 -0.149 0.000 0.956 208 G HN 0.820 nan 8.290 nan 0.000 0.420 209 T N 1.273 115.861 114.554 0.057 0.000 2.044 209 T HA -0.248 4.116 4.350 0.024 0.000 0.084 209 T C 0.706 175.575 174.700 0.282 0.000 1.914 209 T CA 1.861 64.128 62.100 0.277 0.000 0.817 209 T CB -0.982 67.988 68.868 0.170 0.000 0.822 209 T HN 2.081 nan 8.240 nan 0.000 0.372 210 L N -2.634 118.691 121.223 0.172 0.000 2.940 210 L HA 0.666 5.020 4.340 0.024 0.000 0.247 210 L C -1.211 175.717 176.870 0.095 0.000 0.970 210 L CA -1.547 53.382 54.840 0.148 0.000 1.003 210 L CB 1.720 43.871 42.059 0.154 0.000 1.552 210 L HN 1.090 nan 8.230 nan 0.000 0.432 211 K N 1.567 122.016 120.400 0.081 0.000 2.395 211 K HA 0.888 5.222 4.320 0.024 0.000 0.245 211 K C 0.492 177.135 176.600 0.073 0.000 1.017 211 K CA -0.432 55.891 56.287 0.061 0.000 0.852 211 K CB 2.260 34.780 32.500 0.034 0.000 1.311 211 K HN 0.701 nan 8.250 nan 0.000 0.452 212 A N 0.900 123.763 122.820 0.072 0.000 1.883 212 A HA 0.032 4.367 4.320 0.024 0.000 0.217 212 A C 0.757 178.394 177.584 0.089 0.000 1.186 212 A CA 1.026 53.139 52.037 0.126 0.000 0.624 212 A CB -0.453 18.610 19.000 0.105 0.000 0.822 212 A HN 0.512 nan 8.150 nan 0.000 0.444 213 L N -1.044 120.197 121.223 0.030 0.000 2.422 213 L HA 0.510 4.864 4.340 0.024 0.000 0.264 213 L C -0.606 176.267 176.870 0.005 0.000 0.984 213 L CA -0.479 54.373 54.840 0.020 0.000 0.819 213 L CB 2.557 44.619 42.059 0.005 0.000 1.330 213 L HN 0.079 nan 8.230 nan 0.000 0.410 214 S N 0.077 115.779 115.700 0.002 0.000 2.745 214 S HA 0.470 4.954 4.470 0.024 0.000 0.306 214 S C -0.729 173.849 174.600 -0.037 0.000 1.137 214 S CA -0.967 57.226 58.200 -0.011 0.000 0.900 214 S CB 1.814 65.015 63.200 0.002 0.000 1.176 214 S HN 0.394 nan 8.310 nan 0.000 0.520 215 K N 1.500 121.865 120.400 -0.058 0.000 2.484 215 K HA 0.013 4.347 4.320 0.024 0.000 0.280 215 K C -0.061 176.467 176.600 -0.120 0.000 1.013 215 K CA 0.286 56.523 56.287 -0.084 0.000 1.029 215 K CB 0.176 32.615 32.500 -0.102 0.000 0.902 215 K HN 0.452 nan 8.250 nan 0.000 0.481 216 Q N 2.801 122.539 119.800 -0.104 0.000 2.275 216 Q HA -0.147 4.208 4.340 0.024 0.000 0.293 216 Q C 0.452 176.309 176.000 -0.237 0.000 1.129 216 Q CA 0.726 56.455 55.803 -0.124 0.000 0.971 216 Q CB 0.485 29.184 28.738 -0.065 0.000 1.098 216 Q HN 0.527 nan 8.270 nan 0.000 0.386 217 Q N 1.934 121.501 119.800 -0.389 0.000 2.378 217 Q HA 0.042 4.396 4.340 0.024 0.000 0.229 217 Q C 0.469 176.049 176.000 -0.700 0.000 0.882 217 Q CA 0.337 55.680 55.803 -0.768 0.000 0.936 217 Q CB 0.839 28.646 28.738 -1.551 0.000 1.092 217 Q HN 0.739 nan 8.270 nan 0.000 0.535 218 W N -1.626 119.673 121.300 -0.002 0.000 3.864 218 W HA 0.241 4.915 4.660 0.023 0.000 0.197 218 W C 1.164 177.681 176.519 -0.003 0.000 1.100 218 W CA 0.266 57.608 57.345 -0.004 0.000 1.557 218 W CB 0.431 29.882 29.460 -0.016 0.000 0.673 218 W HN 0.163 nan 8.180 nan 0.000 0.888 219 Q N -0.451 119.465 119.800 0.193 0.000 7.021 219 Q HA -0.148 4.206 4.340 0.024 0.000 0.333 219 Q C 0.433 176.483 176.000 0.083 0.000 1.638 219 Q CA 1.643 57.518 55.803 0.121 0.000 0.482 219 Q CB -1.663 27.151 28.738 0.128 0.000 0.170 219 Q HN 0.273 nan 8.270 nan 0.000 0.808 220 G N -0.061 108.790 108.800 0.085 0.000 2.550 220 G HA2 0.777 4.751 3.960 0.024 0.000 0.293 220 G HA3 0.777 4.751 3.960 0.024 0.000 0.293 220 G C -1.910 172.955 174.900 -0.057 0.000 1.402 220 G CA 0.029 45.127 45.100 -0.003 0.000 0.784 220 G HN 0.913 nan 8.290 nan 0.000 0.482 221 A N -0.756 121.994 122.820 -0.116 0.000 2.488 221 A HA 0.673 5.007 4.320 0.024 0.000 0.295 221 A C -1.143 176.343 177.584 -0.164 0.000 1.045 221 A CA -0.434 51.491 52.037 -0.187 0.000 0.703 221 A CB 1.798 20.664 19.000 -0.223 0.000 1.271 221 A HN 1.458 nan 8.150 nan 0.000 0.400 222 V N 2.427 122.233 119.914 -0.181 0.000 2.408 222 V HA 0.327 4.461 4.120 0.024 0.000 0.267 222 V C -0.460 175.541 176.094 -0.154 0.000 1.047 222 V CA 0.214 62.419 62.300 -0.159 0.000 0.937 222 V CB 1.135 32.862 31.823 -0.160 0.000 0.999 222 V HN 0.850 nan 8.190 nan 0.000 0.472 223 D N 7.217 127.538 120.400 -0.130 0.000 2.438 223 D HA 0.423 5.077 4.640 0.024 0.000 0.257 223 D C -1.960 174.279 176.300 -0.102 0.000 1.148 223 D CA -1.951 51.976 54.000 -0.122 0.000 0.902 223 D CB 2.058 42.790 40.800 -0.113 0.000 1.062 223 D HN 0.213 nan 8.370 nan 0.000 0.518 224 P HA 0.018 nan 4.420 nan 0.000 0.237 224 P C -0.264 176.976 177.300 -0.099 0.000 1.178 224 P CA 0.237 63.279 63.100 -0.097 0.000 0.766 224 P CB 0.396 32.037 31.700 -0.100 0.000 0.876 225 V N -0.400 119.457 119.914 -0.095 0.000 2.448 225 V HA 0.572 4.706 4.120 0.024 0.000 0.295 225 V C 1.098 177.143 176.094 -0.080 0.000 1.025 225 V CA -0.394 61.853 62.300 -0.088 0.000 0.859 225 V CB 1.394 33.168 31.823 -0.082 0.000 0.988 225 V HN 0.050 nan 8.190 nan 0.000 0.431 226 G N 2.764 111.521 108.800 -0.071 0.000 3.199 226 G HA2 0.591 4.565 3.960 0.024 0.000 0.184 226 G HA3 0.591 4.565 3.960 0.024 0.000 0.184 226 G C 0.698 175.550 174.900 -0.080 0.000 1.974 226 G CA 0.279 45.339 45.100 -0.067 0.000 0.885 226 G HN 1.519 nan 8.290 nan 0.000 0.575 227 G N -0.409 108.347 108.800 -0.072 0.000 2.707 227 G HA2 -0.317 3.658 3.960 0.024 0.000 0.279 227 G HA3 -0.317 3.658 3.960 0.024 0.000 0.279 227 G C 0.877 175.689 174.900 -0.147 0.000 1.345 227 G CA 0.780 45.828 45.100 -0.087 0.000 0.912 227 G HN 0.675 nan 8.290 nan 0.000 0.563 228 K N -0.761 119.532 120.400 -0.178 0.000 2.184 228 K HA -0.299 4.035 4.320 0.024 0.000 0.210 228 K C 2.629 178.899 176.600 -0.550 0.000 1.048 228 K CA 2.653 58.744 56.287 -0.325 0.000 0.931 228 K CB -0.152 32.168 32.500 -0.300 0.000 0.718 228 K HN 0.578 nan 8.250 nan 0.000 0.465 229 Q N 0.193 119.715 119.800 -0.463 0.000 2.119 229 Q HA -0.167 4.187 4.340 0.024 0.000 0.201 229 Q C 2.071 177.944 176.000 -0.210 0.000 0.972 229 Q CA 1.103 56.662 55.803 -0.407 0.000 0.847 229 Q CB -0.036 28.599 28.738 -0.171 0.000 0.903 229 Q HN 0.271 nan 8.270 nan 0.000 0.433 230 L N 0.996 122.128 121.223 -0.151 0.000 2.012 230 L HA -0.158 4.196 4.340 0.024 0.000 0.210 230 L C 2.245 179.075 176.870 -0.067 0.000 1.073 230 L CA 2.337 57.123 54.840 -0.089 0.000 0.748 230 L CB -1.119 40.901 42.059 -0.064 0.000 0.891 230 L HN 0.238 nan 8.230 nan 0.000 0.431 231 A N -1.636 121.128 122.820 -0.092 0.000 1.917 231 A HA -0.292 4.043 4.320 0.024 0.000 0.219 231 A C 2.538 180.103 177.584 -0.031 0.000 1.182 231 A CA 2.308 54.316 52.037 -0.048 0.000 0.633 231 A CB -1.190 17.768 19.000 -0.070 0.000 0.819 231 A HN 0.579 nan 8.150 nan 0.000 0.448 232 S N -0.836 114.817 115.700 -0.079 0.000 2.338 232 S HA -0.090 4.395 4.470 0.024 0.000 0.218 232 S C 1.959 176.613 174.600 0.090 0.000 1.032 232 S CA 1.183 59.396 58.200 0.022 0.000 0.999 232 S CB -0.536 62.687 63.200 0.038 0.000 0.905 232 S HN 0.523 nan 8.310 nan 0.000 0.439 233 L N 1.118 122.395 121.223 0.090 0.000 2.034 233 L HA -0.203 4.151 4.340 0.024 0.000 0.217 233 L C 2.341 179.272 176.870 0.102 0.000 1.077 233 L CA 1.872 56.796 54.840 0.141 0.000 0.769 233 L CB -0.530 41.537 42.059 0.013 0.000 0.890 233 L HN 0.427 nan 8.230 nan 0.000 0.435 234 L N -0.211 121.027 121.223 0.024 0.000 2.089 234 L HA -0.279 4.076 4.340 0.024 0.000 0.213 234 L C 2.707 179.555 176.870 -0.037 0.000 1.079 234 L CA 1.895 56.711 54.840 -0.040 0.000 0.758 234 L CB -0.583 41.430 42.059 -0.077 0.000 0.891 234 L HN 0.479 nan 8.230 nan 0.000 0.433 235 S N -0.631 115.081 115.700 0.020 0.000 2.527 235 S HA -0.064 4.420 4.470 0.024 0.000 0.222 235 S C 1.262 175.884 174.600 0.036 0.000 0.985 235 S CA 0.108 58.323 58.200 0.025 0.000 0.921 235 S CB -0.227 63.004 63.200 0.052 0.000 0.772 235 S HN 0.539 nan 8.310 nan 0.000 0.529 236 K N 0.680 121.131 120.400 0.086 0.000 2.576 236 K HA 0.438 4.772 4.320 0.024 0.000 0.209 236 K C -0.443 176.213 176.600 0.093 0.000 1.049 236 K CA -0.334 55.990 56.287 0.062 0.000 1.140 236 K CB -0.102 32.423 32.500 0.042 0.000 0.871 236 K HN 0.326 nan 8.250 nan 0.000 0.479 237 I N 1.936 122.550 120.570 0.074 0.000 2.385 237 I HA 0.061 4.245 4.170 0.024 0.000 0.294 237 I C 0.547 176.680 176.117 0.026 0.000 0.988 237 I CA -0.542 60.804 61.300 0.077 0.000 1.265 237 I CB 1.558 39.581 38.000 0.037 0.000 1.388 237 I HN 0.182 nan 8.210 nan 0.000 0.480 238 Q N 3.304 123.132 119.800 0.046 0.000 2.535 238 Q HA 0.070 4.424 4.340 0.024 0.000 0.228 238 Q C -0.923 175.112 176.000 0.059 0.000 1.062 238 Q CA -0.243 55.593 55.803 0.054 0.000 0.967 238 Q CB 0.688 29.464 28.738 0.063 0.000 1.273 238 Q HN 0.513 nan 8.270 nan 0.000 0.554 239 Y N -0.321 119.972 120.300 -0.011 0.000 2.425 239 Y HA 0.224 4.789 4.550 0.024 0.000 0.331 239 Y C 1.082 176.980 175.900 -0.004 0.000 1.157 239 Y CA 1.252 59.346 58.100 -0.011 0.000 1.372 239 Y CB 0.457 38.912 38.460 -0.008 0.000 1.253 239 Y HN 0.841 nan 8.280 nan 0.000 0.536 240 G N 3.371 111.699 108.800 -0.786 0.000 2.166 240 G HA2 -0.271 3.704 3.960 0.024 0.000 0.260 240 G HA3 -0.271 3.704 3.960 0.024 0.000 0.260 240 G C 0.485 175.273 174.900 -0.186 0.000 0.986 240 G CA 0.287 45.110 45.100 -0.462 0.000 0.683 240 G HN 1.247 nan 8.290 nan 0.000 0.527 241 G N -0.568 108.150 108.800 -0.137 0.000 2.562 241 G HA2 0.747 4.722 3.960 0.024 0.000 0.275 241 G HA3 0.747 4.722 3.960 0.024 0.000 0.275 241 G C 0.300 175.159 174.900 -0.068 0.000 1.196 241 G CA 0.903 45.968 45.100 -0.060 0.000 0.908 241 G HN 1.695 nan 8.290 nan 0.000 0.524 242 S N -1.999 113.675 115.700 -0.043 0.000 2.697 242 S HA 0.743 5.227 4.470 0.024 0.000 0.289 242 S C -1.276 173.294 174.600 -0.050 0.000 1.149 242 S CA -0.754 57.417 58.200 -0.049 0.000 0.850 242 S CB 2.035 65.211 63.200 -0.041 0.000 1.151 242 S HN 0.747 nan 8.310 nan 0.000 0.491 243 V N 0.762 120.650 119.914 -0.043 0.000 2.588 243 V HA 0.824 4.958 4.120 0.024 0.000 0.304 243 V C -0.210 175.853 176.094 -0.051 0.000 1.042 243 V CA -0.446 61.822 62.300 -0.053 0.000 0.877 243 V CB 1.465 33.261 31.823 -0.046 0.000 0.996 243 V HN 1.277 nan 8.190 nan 0.000 0.425 244 A N 4.699 127.474 122.820 -0.076 0.000 2.267 244 A HA 0.795 5.129 4.320 0.024 0.000 0.315 244 A C -0.472 177.068 177.584 -0.074 0.000 1.297 244 A CA -0.541 51.453 52.037 -0.072 0.000 0.865 244 A CB 0.968 19.914 19.000 -0.090 0.000 1.165 244 A HN 0.971 nan 8.150 nan 0.000 0.513 245 V N 1.916 121.797 119.914 -0.055 0.000 2.509 245 V HA 0.587 4.722 4.120 0.024 0.000 0.284 245 V C 0.584 176.644 176.094 -0.056 0.000 1.047 245 V CA 0.078 62.344 62.300 -0.057 0.000 0.952 245 V CB 1.006 32.804 31.823 -0.042 0.000 0.988 245 V HN 0.803 nan 8.190 nan 0.000 0.469 246 S N 1.733 117.395 115.700 -0.063 0.000 2.631 246 S HA 0.496 4.980 4.470 0.024 0.000 0.246 246 S C 0.717 175.283 174.600 -0.056 0.000 1.068 246 S CA 0.331 58.495 58.200 -0.059 0.000 0.995 246 S CB 1.027 64.184 63.200 -0.071 0.000 0.944 246 S HN 1.200 nan 8.310 nan 0.000 0.529 247 G N 0.710 109.471 108.800 -0.064 0.000 2.949 247 G HA2 0.634 4.608 3.960 0.024 0.000 0.285 247 G HA3 0.634 4.608 3.960 0.024 0.000 0.285 247 G C -0.305 174.558 174.900 -0.062 0.000 1.395 247 G CA -0.728 44.330 45.100 -0.070 0.000 0.901 247 G HN 0.147 nan 8.290 nan 0.000 0.519 248 L N -2.518 118.668 121.223 -0.063 0.000 3.414 248 L HA 0.610 4.965 4.340 0.024 0.000 0.172 248 L C 0.947 177.782 176.870 -0.059 0.000 1.268 248 L CA 0.121 54.932 54.840 -0.047 0.000 0.871 248 L CB -0.916 41.128 42.059 -0.025 0.000 1.470 248 L HN 0.501 nan 8.230 nan 0.000 0.600 249 T N 1.581 116.096 114.554 -0.065 0.000 3.247 249 T HA 0.141 4.506 4.350 0.024 0.000 0.434 249 T C 0.583 175.256 174.700 -0.045 0.000 0.770 249 T CA 0.821 62.876 62.100 -0.075 0.000 2.236 249 T CB -2.055 66.743 68.868 -0.116 0.000 1.678 249 T HN 1.450 nan 8.240 nan 0.000 0.645 250 G N 0.571 109.356 108.800 -0.024 0.000 2.675 250 G HA2 0.356 4.330 3.960 0.024 0.000 0.196 250 G HA3 0.356 4.330 3.960 0.024 0.000 0.196 250 G C 0.621 175.506 174.900 -0.025 0.000 0.679 250 G CA 0.477 45.571 45.100 -0.010 0.000 0.886 250 G HN 2.509 nan 8.290 nan 0.000 0.320 251 G N 0.355 109.143 108.800 -0.020 0.000 2.992 251 G HA2 0.400 4.375 3.960 0.024 0.000 0.677 251 G HA3 0.400 4.375 3.960 0.024 0.000 0.677 251 G C 1.142 176.026 174.900 -0.027 0.000 1.191 251 G CA 0.712 45.795 45.100 -0.029 0.000 1.178 251 G HN 2.012 nan 8.290 nan 0.000 0.506 252 G N 0.494 109.284 108.800 -0.016 0.000 2.484 252 G HA2 0.200 4.174 3.960 0.024 0.000 0.218 252 G HA3 0.200 4.174 3.960 0.024 0.000 0.218 252 G C 0.553 175.440 174.900 -0.020 0.000 1.130 252 G CA 0.771 45.861 45.100 -0.016 0.000 0.784 252 G HN 0.609 nan 8.290 nan 0.000 0.543 253 E N 0.011 120.198 120.200 -0.021 0.000 2.301 253 E HA 0.437 4.801 4.350 0.024 0.000 0.275 253 E C -0.946 175.634 176.600 -0.032 0.000 1.030 253 E CA -0.381 56.006 56.400 -0.022 0.000 0.852 253 E CB 2.471 32.162 29.700 -0.015 0.000 1.060 253 E HN -0.108 nan 8.360 nan 0.000 0.401 254 V N 4.987 124.885 119.914 -0.027 0.000 2.357 254 V HA 0.203 4.337 4.120 0.024 0.000 0.281 254 V C -2.139 173.945 176.094 -0.016 0.000 1.015 254 V CA -1.394 60.888 62.300 -0.030 0.000 0.827 254 V CB 1.537 33.348 31.823 -0.020 0.000 1.018 254 V HN 0.498 nan 8.190 nan 0.000 0.432 255 P HA 0.509 nan 4.420 nan 0.000 0.262 255 P C -0.408 176.906 177.300 0.024 0.000 1.620 255 P CA 0.111 63.213 63.100 0.003 0.000 1.089 255 P CB 1.433 33.137 31.700 0.007 0.000 1.601 256 A N 3.400 126.243 122.820 0.039 0.000 2.281 256 A HA 0.764 5.098 4.320 0.024 0.000 0.329 256 A C 0.801 178.442 177.584 0.094 0.000 1.122 256 A CA -0.260 51.831 52.037 0.090 0.000 0.850 256 A CB 0.795 19.876 19.000 0.136 0.000 1.207 256 A HN 0.526 nan 8.150 nan 0.000 0.495 257 T N -3.051 111.591 114.554 0.148 0.000 2.850 257 T HA 0.511 4.875 4.350 0.024 0.000 0.269 257 T C 0.418 175.170 174.700 0.085 0.000 1.075 257 T CA 0.438 62.602 62.100 0.107 0.000 0.987 257 T CB 0.621 69.626 68.868 0.228 0.000 1.889 257 T HN 0.998 nan 8.240 nan 0.000 0.584 258 V N -1.150 118.700 119.914 -0.106 0.000 3.359 258 V HA 0.208 4.342 4.120 0.024 0.000 0.270 258 V C 1.419 177.472 176.094 -0.070 0.000 1.583 258 V CA -0.219 62.019 62.300 -0.105 0.000 1.019 258 V CB -0.452 31.142 31.823 -0.381 0.000 0.831 258 V HN 0.806 nan 8.190 nan 0.000 0.426 259 Y N 1.445 121.844 120.300 0.166 0.000 2.089 259 Y HA -0.076 4.489 4.550 0.024 0.000 0.282 259 Y C 0.017 175.936 175.900 0.031 0.000 1.139 259 Y CA 2.205 60.361 58.100 0.093 0.000 1.123 259 Y CB -2.161 36.332 38.460 0.055 0.000 0.980 259 Y HN 0.323 nan 8.280 nan 0.000 0.493 260 P HA -0.185 nan 4.420 nan 0.000 0.217 260 P C 1.131 178.267 177.300 -0.274 0.000 1.148 260 P CA 1.687 64.689 63.100 -0.165 0.000 0.828 260 P CB -0.233 31.229 31.700 -0.397 0.000 0.783 261 F N -0.447 119.505 119.950 0.002 0.000 2.039 261 F HA -0.090 4.451 4.527 0.023 0.000 0.294 261 F C 2.299 178.087 175.800 -0.021 0.000 1.130 261 F CA 1.271 59.252 58.000 -0.031 0.000 1.189 261 F CB -1.357 37.610 39.000 -0.055 0.000 0.983 261 F HN -0.145 nan 8.300 nan 0.000 0.471 262 I N -1.944 118.734 120.570 0.180 0.000 3.030 262 I HA -0.014 4.171 4.170 0.024 0.000 0.270 262 I C 1.556 177.751 176.117 0.129 0.000 1.211 262 I CA 1.214 62.585 61.300 0.119 0.000 1.479 262 I CB -0.369 37.677 38.000 0.077 0.000 1.105 262 I HN 0.150 nan 8.210 nan 0.000 0.447 263 L N 0.674 121.990 121.223 0.155 0.000 2.298 263 L HA 0.180 4.534 4.340 0.024 0.000 0.209 263 L C 2.094 179.080 176.870 0.194 0.000 1.084 263 L CA 0.583 55.526 54.840 0.171 0.000 0.816 263 L CB -0.161 42.006 42.059 0.181 0.000 0.967 263 L HN 0.160 nan 8.230 nan 0.000 0.460 264 R N -0.529 120.037 120.500 0.111 0.000 2.508 264 R HA 0.257 4.611 4.340 0.024 0.000 0.300 264 R C 1.135 177.282 176.300 -0.255 0.000 0.970 264 R CA 0.523 56.684 56.100 0.101 0.000 1.102 264 R CB 0.987 31.341 30.300 0.089 0.000 1.246 264 R HN 0.286 nan 8.270 nan 0.000 0.539 265 G N 1.713 110.406 108.800 -0.179 0.000 2.189 265 G HA2 -0.324 3.650 3.960 0.024 0.000 0.267 265 G HA3 -0.324 3.650 3.960 0.024 0.000 0.267 265 G C 0.400 175.168 174.900 -0.221 0.000 0.975 265 G CA 0.465 45.419 45.100 -0.245 0.000 0.644 265 G HN 0.333 nan 8.290 nan 0.000 0.537 266 V N 1.150 120.920 119.914 -0.240 0.000 2.843 266 V HA 0.496 4.630 4.120 0.024 0.000 0.305 266 V C 0.509 176.544 176.094 -0.099 0.000 1.120 266 V CA 1.085 63.245 62.300 -0.234 0.000 1.254 266 V CB 1.217 32.853 31.823 -0.312 0.000 0.901 266 V HN 1.736 nan 8.190 nan 0.000 0.503 267 S N 6.227 121.916 115.700 -0.019 0.000 2.599 267 S HA 0.829 5.313 4.470 0.024 0.000 0.294 267 S C -0.977 173.704 174.600 0.136 0.000 1.094 267 S CA -0.921 57.364 58.200 0.142 0.000 0.931 267 S CB 1.790 65.023 63.200 0.055 0.000 1.093 267 S HN 1.422 nan 8.310 nan 0.000 0.488 268 L N 1.751 123.094 121.223 0.199 0.000 2.376 268 L HA 0.626 4.980 4.340 0.024 0.000 0.275 268 L C -1.689 175.214 176.870 0.055 0.000 0.987 268 L CA -0.784 54.133 54.840 0.129 0.000 0.828 268 L CB 1.340 43.529 42.059 0.218 0.000 1.249 268 L HN 0.835 nan 8.230 nan 0.000 0.409 269 L N 5.170 126.401 121.223 0.012 0.000 2.298 269 L HA 0.588 4.942 4.340 0.024 0.000 0.284 269 L C 0.690 177.549 176.870 -0.018 0.000 1.013 269 L CA -0.782 54.053 54.840 -0.008 0.000 0.824 269 L CB 1.611 43.656 42.059 -0.024 0.000 1.221 269 L HN 0.796 nan 8.230 nan 0.000 0.418 270 G N 4.276 113.066 108.800 -0.017 0.000 2.378 270 G HA2 0.513 4.488 3.960 0.024 0.000 0.255 270 G HA3 0.513 4.488 3.960 0.024 0.000 0.255 270 G C -0.500 174.386 174.900 -0.024 0.000 1.270 270 G CA -0.224 44.864 45.100 -0.021 0.000 0.876 270 G HN 0.504 nan 8.290 nan 0.000 0.521 271 I N 1.737 122.289 120.570 -0.031 0.000 2.418 271 I HA 0.270 4.454 4.170 0.024 0.000 0.287 271 I C -0.937 175.166 176.117 -0.024 0.000 1.008 271 I CA -0.538 60.741 61.300 -0.036 0.000 1.104 271 I CB 2.265 40.227 38.000 -0.062 0.000 1.264 271 I HN 0.560 nan 8.210 nan 0.000 0.438 272 D N 3.132 123.528 120.400 -0.007 0.000 2.757 272 D HA 0.291 4.946 4.640 0.024 0.000 0.249 272 D C 0.497 176.802 176.300 0.008 0.000 1.168 272 D CA -0.524 53.476 54.000 -0.001 0.000 0.870 272 D CB 1.587 42.396 40.800 0.015 0.000 1.411 272 D HN 0.421 nan 8.370 nan 0.000 0.525 273 S N 1.729 117.431 115.700 0.003 0.000 2.524 273 S HA 0.017 4.501 4.470 0.024 0.000 0.216 273 S C 1.597 176.065 174.600 -0.221 0.000 0.987 273 S CA 0.091 58.318 58.200 0.045 0.000 0.909 273 S CB 0.085 63.375 63.200 0.150 0.000 0.781 273 S HN 0.348 nan 8.310 nan 0.000 0.521 274 V N 0.477 120.229 119.914 -0.269 0.000 2.244 274 V HA -0.068 4.067 4.120 0.024 0.000 0.244 274 V C 1.510 177.062 176.094 -0.903 0.000 1.042 274 V CA 1.516 63.495 62.300 -0.535 0.000 1.006 274 V CB -0.786 30.823 31.823 -0.357 0.000 0.641 274 V HN 0.576 nan 8.190 nan 0.000 0.446 275 Y N -0.794 119.286 120.300 -0.367 0.000 2.625 275 Y HA 0.331 4.893 4.550 0.021 0.000 0.285 275 Y C 1.181 176.918 175.900 -0.271 0.000 1.168 275 Y CA -0.972 56.896 58.100 -0.387 0.000 1.250 275 Y CB -0.073 38.287 38.460 -0.167 0.000 1.130 275 Y HN 0.238 nan 8.280 nan 0.000 0.526 276 C N 3.824 123.035 119.300 -0.149 0.000 2.611 276 C HA 0.122 4.596 4.460 0.024 0.000 0.416 276 C C -1.488 173.553 174.990 0.085 0.000 1.366 276 C CA -1.405 57.624 59.018 0.020 0.000 1.761 276 C CB -0.075 27.723 27.740 0.096 0.000 2.619 276 C HN 0.311 nan 8.230 nan 0.000 0.606 280 V N 1.519 121.516 119.914 0.137 0.000 2.346 280 V HA -0.008 4.126 4.120 0.024 0.000 0.244 280 V C 2.834 178.995 176.094 0.112 0.000 1.037 280 V CA 1.890 64.253 62.300 0.105 0.000 1.029 280 V CB -0.728 31.159 31.823 0.107 0.000 0.663 280 V HN 0.198 nan 8.190 nan 0.000 0.454 281 R N 0.306 120.945 120.500 0.231 0.000 2.159 281 R HA -0.320 4.034 4.340 0.024 0.000 0.249 281 R C 2.221 178.779 176.300 0.429 0.000 1.136 281 R CA 2.331 58.669 56.100 0.397 0.000 0.951 281 R CB -0.513 29.993 30.300 0.344 0.000 0.876 281 R HN 0.522 nan 8.270 nan 0.000 0.440 282 A N -0.032 122.969 122.820 0.301 0.000 1.897 282 A HA -0.006 4.328 4.320 0.024 0.000 0.215 282 A C 2.316 180.020 177.584 0.201 0.000 1.181 282 A CA 1.456 53.653 52.037 0.267 0.000 0.620 282 A CB -0.651 18.457 19.000 0.179 0.000 0.821 282 A HN 0.556 nan 8.150 nan 0.000 0.443 283 A N -0.476 122.413 122.820 0.116 0.000 1.883 283 A HA -0.045 4.289 4.320 0.024 0.000 0.217 283 A C 2.240 179.778 177.584 -0.076 0.000 1.186 283 A CA 1.884 53.938 52.037 0.029 0.000 0.624 283 A CB -1.000 18.003 19.000 0.006 0.000 0.822 283 A HN 0.377 nan 8.150 nan 0.000 0.444 284 V N -2.163 117.645 119.914 -0.177 0.000 2.343 284 V HA -0.288 3.846 4.120 0.024 0.000 0.247 284 V C 2.260 178.227 176.094 -0.211 0.000 1.051 284 V CA 1.884 63.951 62.300 -0.388 0.000 1.036 284 V CB -0.972 30.473 31.823 -0.630 0.000 0.654 284 V HN 0.798 nan 8.190 nan 0.000 0.451 285 W N 0.003 121.308 121.300 0.008 0.000 2.342 285 W HA -0.180 4.490 4.660 0.018 0.000 0.297 285 W C 2.537 179.056 176.519 -0.001 0.000 1.213 285 W CA 1.484 58.849 57.345 0.033 0.000 1.251 285 W CB -0.229 29.289 29.460 0.097 0.000 1.136 285 W HN 0.175 nan 8.180 nan 0.000 0.526 286 E N 0.279 120.597 120.200 0.196 0.000 2.085 286 E HA -0.113 4.251 4.350 0.024 0.000 0.194 286 E C 1.145 177.796 176.600 0.086 0.000 0.994 286 E CA 0.996 57.473 56.400 0.130 0.000 0.801 286 E CB -0.145 29.607 29.700 0.087 0.000 0.743 286 E HN 0.084 nan 8.360 nan 0.000 0.453 290 S N 0.937 116.694 115.700 0.095 0.000 3.972 290 S HA 0.391 4.875 4.470 0.024 0.000 0.190 290 S C 0.798 175.432 174.600 0.057 0.000 1.204 290 S CA 0.741 58.982 58.200 0.069 0.000 1.285 290 S CB -0.569 62.666 63.200 0.060 0.000 1.849 290 S HN -0.026 nan 8.310 nan 0.000 0.762 291 D N 1.470 121.898 120.400 0.047 0.000 3.111 291 D HA -0.189 4.465 4.640 0.024 0.000 0.190 291 D C 1.224 177.551 176.300 0.046 0.000 1.141 291 D CA 2.350 56.376 54.000 0.043 0.000 0.888 291 D CB -0.572 40.252 40.800 0.041 0.000 0.905 291 D HN 0.547 nan 8.370 nan 0.000 0.497 292 L N -1.054 120.194 121.223 0.043 0.000 2.906 292 L HA 0.209 4.563 4.340 0.024 0.000 0.255 292 L C 0.754 177.679 176.870 0.091 0.000 1.166 292 L CA -0.355 54.510 54.840 0.041 0.000 0.977 292 L CB 0.340 42.386 42.059 -0.022 0.000 1.313 292 L HN -0.180 nan 8.230 nan 0.000 0.549 293 K N 3.664 124.134 120.400 0.116 0.000 2.284 293 K HA 0.276 4.611 4.320 0.024 0.000 0.287 293 K C -2.314 174.338 176.600 0.087 0.000 1.081 293 K CA -1.628 54.752 56.287 0.155 0.000 0.910 293 K CB 0.987 33.574 32.500 0.144 0.000 1.088 293 K HN -0.136 nan 8.250 nan 0.000 0.478 294 P HA 0.121 nan 4.420 nan 0.000 0.276 294 P C -0.529 176.773 177.300 0.004 0.000 1.252 294 P CA -0.301 62.819 63.100 0.033 0.000 0.802 294 P CB 1.039 32.757 31.700 0.030 0.000 1.035 295 D N 0.328 120.725 120.400 -0.005 0.000 2.137 295 D HA -0.092 4.562 4.640 0.024 0.000 0.202 295 D C 1.766 178.049 176.300 -0.028 0.000 0.970 295 D CA 1.522 55.514 54.000 -0.012 0.000 0.837 295 D CB -0.274 40.521 40.800 -0.009 0.000 0.981 295 D HN 0.356 nan 8.370 nan 0.000 0.475 296 Q N 1.065 120.842 119.800 -0.037 0.000 1.715 296 Q HA -0.080 4.274 4.340 0.024 0.000 0.372 296 Q C 1.775 177.739 176.000 -0.061 0.000 0.998 296 Q CA 0.613 56.385 55.803 -0.051 0.000 0.894 296 Q CB -0.403 28.294 28.738 -0.070 0.000 0.947 296 Q HN 0.123 nan 8.270 nan 0.000 0.407 297 L N -1.672 119.506 121.223 -0.075 0.000 3.572 297 L HA -0.441 3.914 4.340 0.024 0.000 0.053 297 L C 1.612 178.418 176.870 -0.106 0.000 4.349 297 L CA 2.379 57.146 54.840 -0.122 0.000 0.629 297 L CB -1.614 40.347 42.059 -0.163 0.000 3.504 297 L HN 0.525 nan 8.230 nan 0.000 0.812 298 L N 0.115 121.284 121.223 -0.090 0.000 2.089 298 L HA -0.277 4.077 4.340 0.024 0.000 0.213 298 L C 2.256 179.108 176.870 -0.030 0.000 1.079 298 L CA 2.369 57.171 54.840 -0.063 0.000 0.758 298 L CB -0.666 41.361 42.059 -0.052 0.000 0.891 298 L HN 0.558 nan 8.230 nan 0.000 0.433 299 T N -0.161 114.377 114.554 -0.027 0.000 2.897 299 T HA -0.188 4.177 4.350 0.024 0.000 0.271 299 T C 1.708 176.438 174.700 0.050 0.000 1.084 299 T CA 1.285 63.387 62.100 0.003 0.000 1.123 299 T CB -0.235 68.610 68.868 -0.038 0.000 0.865 299 T HN 0.296 nan 8.240 nan 0.000 0.496 300 I N 0.983 121.567 120.570 0.023 0.000 3.111 300 I HA 0.092 4.276 4.170 0.024 0.000 0.272 300 I C 0.242 176.421 176.117 0.103 0.000 1.268 300 I CA 0.415 61.769 61.300 0.090 0.000 1.467 300 I CB 0.112 38.136 38.000 0.040 0.000 1.087 300 I HN -0.116 nan 8.210 nan 0.000 0.467 301 V N 3.083 123.030 119.914 0.054 0.000 2.427 301 V HA 0.028 4.163 4.120 0.024 0.000 0.268 301 V C 1.221 177.345 176.094 0.049 0.000 1.046 301 V CA 0.152 62.476 62.300 0.039 0.000 0.970 301 V CB 0.893 32.723 31.823 0.011 0.000 1.001 301 V HN 0.358 nan 8.190 nan 0.000 0.476 302 D N 4.591 125.015 120.400 0.041 0.000 2.120 302 D HA -0.013 4.641 4.640 0.024 0.000 0.202 302 D C 0.913 177.225 176.300 0.021 0.000 0.972 302 D CA 0.795 54.808 54.000 0.021 0.000 0.837 302 D CB 0.562 41.362 40.800 0.001 0.000 0.989 302 D HN 0.551 nan 8.370 nan 0.000 0.469 303 R N -0.003 120.512 120.500 0.026 0.000 2.643 303 R HA 0.215 4.570 4.340 0.024 0.000 0.269 303 R C -1.665 174.660 176.300 0.041 0.000 1.037 303 R CA -0.618 55.499 56.100 0.028 0.000 0.894 303 R CB 1.614 31.927 30.300 0.021 0.000 1.238 303 R HN -0.127 nan 8.270 nan 0.000 0.459 304 E N 4.020 124.248 120.200 0.047 0.000 2.114 304 E HA 0.313 4.677 4.350 0.024 0.000 0.266 304 E C -1.542 175.095 176.600 0.060 0.000 0.896 304 E CA -0.611 55.831 56.400 0.070 0.000 0.750 304 E CB 1.875 31.629 29.700 0.090 0.000 1.121 304 E HN 0.390 nan 8.360 nan 0.000 0.413 305 V N 3.271 123.220 119.914 0.058 0.000 3.166 305 V HA 0.629 4.764 4.120 0.024 0.000 0.317 305 V C -0.395 175.719 176.094 0.034 0.000 1.136 305 V CA -0.232 62.092 62.300 0.040 0.000 1.035 305 V CB 2.126 33.969 31.823 0.034 0.000 1.110 305 V HN 0.803 nan 8.190 nan 0.000 0.450 306 S N 2.928 118.642 115.700 0.022 0.000 2.722 306 S HA 0.396 4.881 4.470 0.024 0.000 0.292 306 S C 1.020 175.629 174.600 0.015 0.000 1.135 306 S CA -0.264 57.943 58.200 0.013 0.000 1.003 306 S CB 1.292 64.496 63.200 0.006 0.000 1.067 306 S HN 0.951 nan 8.310 nan 0.000 0.546 307 L N 0.566 121.795 121.223 0.010 0.000 1.997 307 L HA -0.188 4.167 4.340 0.024 0.000 0.216 307 L C 2.776 179.661 176.870 0.026 0.000 1.074 307 L CA 2.818 57.670 54.840 0.021 0.000 0.763 307 L CB -0.893 41.181 42.059 0.024 0.000 0.890 307 L HN 1.060 nan 8.230 nan 0.000 0.434 308 E N 0.896 121.110 120.200 0.024 0.000 2.113 308 E HA -0.303 4.061 4.350 0.024 0.000 0.210 308 E C 1.614 178.227 176.600 0.022 0.000 1.040 308 E CA 2.249 58.663 56.400 0.024 0.000 0.847 308 E CB -0.260 29.452 29.700 0.019 0.000 0.755 308 E HN 0.603 nan 8.360 nan 0.000 0.459 309 E N -0.727 119.484 120.200 0.018 0.000 2.438 309 E HA -0.022 4.342 4.350 0.024 0.000 0.192 309 E C 1.179 177.788 176.600 0.015 0.000 1.110 309 E CA 0.477 56.887 56.400 0.016 0.000 0.893 309 E CB 0.050 29.759 29.700 0.016 0.000 0.990 309 E HN 0.187 nan 8.360 nan 0.000 0.490 310 T N 0.827 115.391 114.554 0.016 0.000 2.939 310 T HA 0.004 4.368 4.350 0.024 0.000 0.254 310 T C -0.987 173.714 174.700 0.003 0.000 1.041 310 T CA 0.199 62.308 62.100 0.014 0.000 1.142 310 T CB -0.459 68.422 68.868 0.022 0.000 0.874 310 T HN 0.056 nan 8.240 nan 0.000 0.452 311 P HA -0.094 nan 4.420 nan 0.000 0.217 311 P C 1.434 178.722 177.300 -0.021 0.000 1.151 311 P CA 1.252 64.338 63.100 -0.023 0.000 0.849 311 P CB -0.317 31.369 31.700 -0.024 0.000 0.787 312 G N -0.616 108.179 108.800 -0.009 0.000 2.408 312 G HA2 -0.102 3.872 3.960 0.024 0.000 0.215 312 G HA3 -0.102 3.872 3.960 0.024 0.000 0.215 312 G C 1.561 176.456 174.900 -0.008 0.000 1.156 312 G CA 0.661 45.755 45.100 -0.009 0.000 0.793 312 G HN 0.318 nan 8.290 nan 0.000 0.535 313 A N 0.259 123.078 122.820 -0.002 0.000 2.119 313 A HA 0.271 4.606 4.320 0.024 0.000 0.217 313 A C 2.279 179.858 177.584 -0.008 0.000 1.153 313 A CA 0.577 52.614 52.037 0.001 0.000 0.692 313 A CB -0.227 18.780 19.000 0.011 0.000 0.799 313 A HN 0.352 nan 8.150 nan 0.000 0.458 314 L N -1.079 120.134 121.223 -0.018 0.000 2.156 314 L HA -0.098 4.256 4.340 0.024 0.000 0.208 314 L C 2.493 179.333 176.870 -0.049 0.000 1.095 314 L CA 1.591 56.410 54.840 -0.035 0.000 0.770 314 L CB -0.171 41.865 42.059 -0.038 0.000 0.914 314 L HN 0.367 nan 8.230 nan 0.000 0.439 315 K N 0.120 120.497 120.400 -0.038 0.000 2.186 315 K HA -0.107 4.227 4.320 0.024 0.000 0.202 315 K C 1.509 178.093 176.600 -0.026 0.000 1.052 315 K CA 1.187 57.451 56.287 -0.037 0.000 0.965 315 K CB -0.021 32.461 32.500 -0.031 0.000 0.746 315 K HN 0.143 nan 8.250 nan 0.000 0.457 316 D N 0.811 121.202 120.400 -0.015 0.000 2.178 316 D HA -0.054 4.600 4.640 0.024 0.000 0.202 316 D C 1.144 177.449 176.300 0.009 0.000 0.974 316 D CA 0.989 54.987 54.000 -0.003 0.000 0.841 316 D CB -0.390 40.411 40.800 0.002 0.000 0.953 316 D HN 0.375 nan 8.370 nan 0.000 0.478 317 I N -1.763 118.812 120.570 0.008 0.000 3.264 317 I HA 0.052 4.237 4.170 0.024 0.000 0.227 317 I C 1.927 178.054 176.117 0.017 0.000 1.290 317 I CA -0.722 60.611 61.300 0.054 0.000 0.734 317 I CB -0.143 37.900 38.000 0.070 0.000 1.745 317 I HN -0.158 nan 8.210 nan 0.000 0.908 318 L N -1.836 119.402 121.223 0.025 0.000 3.449 318 L HA -0.382 3.972 4.340 0.024 0.000 0.077 318 L C 1.755 178.666 176.870 0.069 0.000 4.433 318 L CA 2.360 57.193 54.840 -0.013 0.000 0.491 318 L CB -1.578 40.412 42.059 -0.116 0.000 3.547 318 L HN 1.042 nan 8.230 nan 0.000 0.760 319 Q N 2.365 122.183 119.800 0.030 0.000 2.239 319 Q HA 0.047 4.401 4.340 0.024 0.000 0.219 319 Q C 0.772 176.794 176.000 0.036 0.000 0.901 319 Q CA 0.624 56.444 55.803 0.028 0.000 0.949 319 Q CB -0.444 28.299 28.738 0.008 0.000 1.038 319 Q HN 0.700 nan 8.270 nan 0.000 0.458 320 N N 1.553 120.291 118.700 0.064 0.000 2.942 320 N HA -0.255 4.499 4.740 0.024 0.000 0.284 320 N C -0.292 175.229 175.510 0.019 0.000 1.019 320 N CA 0.581 53.664 53.050 0.056 0.000 0.879 320 N CB -0.213 38.309 38.487 0.058 0.000 0.917 320 N HN 0.367 nan 8.380 nan 0.000 0.606 321 R N 0.748 121.255 120.500 0.012 0.000 2.752 321 R HA 0.228 4.583 4.340 0.024 0.000 0.279 321 R C -0.633 175.659 176.300 -0.012 0.000 1.212 321 R CA -0.342 55.756 56.100 -0.004 0.000 1.169 321 R CB -0.306 29.993 30.300 -0.002 0.000 1.286 321 R HN 0.388 nan 8.270 nan 0.000 0.564 322 I N 1.314 121.876 120.570 -0.013 0.000 2.529 322 I HA 0.248 4.433 4.170 0.024 0.000 0.284 322 I C -0.517 175.569 176.117 -0.052 0.000 1.088 322 I CA -0.731 60.555 61.300 -0.022 0.000 1.062 322 I CB 2.058 40.061 38.000 0.004 0.000 1.218 322 I HN 0.047 nan 8.210 nan 0.000 0.442 323 Q N 3.836 123.573 119.800 -0.106 0.000 2.296 323 Q HA 0.535 4.889 4.340 0.024 0.000 0.257 323 Q C 0.761 176.672 176.000 -0.147 0.000 0.942 323 Q CA 0.539 56.221 55.803 -0.201 0.000 0.939 323 Q CB 1.443 29.932 28.738 -0.415 0.000 1.198 323 Q HN 0.951 nan 8.270 nan 0.000 0.429 324 G N 3.716 112.486 108.800 -0.050 0.000 2.848 324 G HA2 -0.223 3.751 3.960 0.024 0.000 0.246 324 G HA3 -0.223 3.751 3.960 0.024 0.000 0.246 324 G C -0.592 174.344 174.900 0.061 0.000 1.374 324 G CA -0.534 44.610 45.100 0.073 0.000 0.982 324 G HN 0.568 nan 8.290 nan 0.000 0.563 325 R N -0.967 119.568 120.500 0.058 0.000 2.626 325 R HA 0.575 4.929 4.340 0.024 0.000 0.274 325 R C -1.385 174.944 176.300 0.049 0.000 1.031 325 R CA -0.659 55.476 56.100 0.058 0.000 0.898 325 R CB 2.630 32.971 30.300 0.067 0.000 1.222 325 R HN 0.506 nan 8.270 nan 0.000 0.455 326 V N 4.999 124.945 119.914 0.053 0.000 2.357 326 V HA 0.440 4.574 4.120 0.024 0.000 0.284 326 V C 0.061 176.194 176.094 0.065 0.000 1.018 326 V CA -0.610 61.721 62.300 0.051 0.000 0.841 326 V CB 1.335 33.185 31.823 0.044 0.000 0.991 326 V HN 0.528 nan 8.190 nan 0.000 0.437 327 I N 4.381 124.994 120.570 0.072 0.000 2.676 327 I HA 0.584 4.768 4.170 0.024 0.000 0.309 327 I C -0.251 175.939 176.117 0.121 0.000 0.990 327 I CA -0.977 60.386 61.300 0.105 0.000 1.168 327 I CB 1.633 39.703 38.000 0.117 0.000 1.343 327 I HN 0.203 nan 8.210 nan 0.000 0.482 328 V N 3.021 123.021 119.914 0.143 0.000 2.435 328 V HA 0.322 4.457 4.120 0.024 0.000 0.290 328 V C -0.077 176.089 176.094 0.119 0.000 1.030 328 V CA -0.749 61.612 62.300 0.102 0.000 0.881 328 V CB 1.474 33.339 31.823 0.069 0.000 0.983 328 V HN 0.677 nan 8.190 nan 0.000 0.445 329 K N 4.978 125.395 120.400 0.028 0.000 2.263 329 K HA 0.612 4.947 4.320 0.024 0.000 0.272 329 K C -0.946 175.523 176.600 -0.218 0.000 1.033 329 K CA -0.556 55.609 56.287 -0.204 0.000 0.884 329 K CB 0.881 33.319 32.500 -0.103 0.000 1.107 329 K HN 0.491 nan 8.250 nan 0.000 0.460 330 L N 0.000 121.041 121.223 -0.303 0.000 2.949 330 L HA 0.000 4.354 4.340 0.024 0.000 0.249 330 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 330 L CB 0.000 41.942 42.059 -0.194 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502