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_C 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 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 3 T N 1.878 116.375 114.554 -0.095 0.000 2.551 3 T HA 0.772 5.122 4.350 0.001 0.000 0.249 3 T C -1.194 173.426 174.700 -0.134 0.000 0.851 3 T CA -0.557 61.489 62.100 -0.089 0.000 1.149 3 T CB 0.511 69.348 68.868 -0.053 0.000 1.456 3 T HN 0.034 nan 8.240 nan 0.000 0.514 4 L N 1.298 122.441 121.223 -0.132 0.000 2.358 4 L HA 0.793 5.134 4.340 0.001 0.000 0.268 4 L C -0.900 175.910 176.870 -0.100 0.000 1.032 4 L CA -0.509 54.182 54.840 -0.249 0.000 0.805 4 L CB 0.721 42.658 42.059 -0.202 0.000 1.253 4 L HN 0.698 nan 8.230 nan 0.000 0.452 5 F N -2.146 117.793 119.950 -0.018 0.000 2.662 5 F HA 0.598 5.126 4.527 0.002 0.000 0.312 5 F C -0.877 174.953 175.800 0.051 0.000 1.113 5 F CA -1.225 56.807 58.000 0.054 0.000 0.951 5 F CB 1.029 40.123 39.000 0.158 0.000 1.344 5 F HN 0.233 nan 8.300 nan 0.000 0.462 6 Q N 1.552 121.555 119.800 0.337 0.000 2.286 6 Q HA 0.682 5.023 4.340 0.001 0.000 0.257 6 Q C -0.626 175.555 176.000 0.302 0.000 0.941 6 Q CA -0.190 55.743 55.803 0.217 0.000 0.912 6 Q CB 1.635 30.450 28.738 0.128 0.000 1.192 6 Q HN 0.954 nan 8.270 nan 0.000 0.410 7 A N 3.099 126.055 122.820 0.226 0.000 2.449 7 A HA 0.550 4.871 4.320 0.001 0.000 0.302 7 A C -1.190 176.475 177.584 0.136 0.000 1.048 7 A CA -0.722 51.452 52.037 0.228 0.000 0.708 7 A CB 1.276 20.468 19.000 0.320 0.000 1.274 7 A HN 0.718 nan 8.150 nan 0.000 0.410 8 L N 2.220 123.510 121.223 0.112 0.000 2.282 8 L HA 0.419 4.760 4.340 0.001 0.000 0.287 8 L C -0.100 176.829 176.870 0.097 0.000 1.075 8 L CA -0.084 54.810 54.840 0.090 0.000 0.839 8 L CB 0.552 42.650 42.059 0.066 0.000 1.219 8 L HN 0.864 nan 8.230 nan 0.000 0.434 9 Q N 4.233 124.097 119.800 0.108 0.000 2.330 9 Q HA 0.577 4.917 4.340 0.001 0.000 0.269 9 Q C -0.892 175.180 176.000 0.121 0.000 1.022 9 Q CA -0.719 55.148 55.803 0.107 0.000 0.796 9 Q CB 2.077 30.875 28.738 0.100 0.000 1.271 9 Q HN 0.788 nan 8.270 nan 0.000 0.450 10 A N 3.783 126.681 122.820 0.130 0.000 2.354 10 A HA 0.429 4.750 4.320 0.001 0.000 0.269 10 A C -0.583 177.121 177.584 0.199 0.000 1.109 10 A CA -0.120 52.022 52.037 0.175 0.000 0.800 10 A CB 0.809 19.953 19.000 0.242 0.000 1.045 10 A HN 0.842 nan 8.150 nan 0.000 0.489 11 E N 0.880 121.150 120.200 0.115 0.000 2.331 11 E HA 0.375 4.725 4.350 0.001 0.000 0.275 11 E C -1.152 175.372 176.600 -0.126 0.000 0.895 11 E CA -0.654 55.767 56.400 0.036 0.000 0.753 11 E CB 1.545 31.214 29.700 -0.053 0.000 1.216 11 E HN 0.618 nan 8.360 nan 0.000 0.434 12 K N 2.707 123.005 120.400 -0.171 0.000 2.201 12 K HA 0.322 4.642 4.320 0.001 0.000 0.278 12 K C -0.984 175.517 176.600 -0.165 0.000 1.027 12 K CA -0.528 55.577 56.287 -0.305 0.000 0.909 12 K CB 0.594 32.886 32.500 -0.347 0.000 1.062 12 K HN 0.367 nan 8.250 nan 0.000 0.465 13 N N 3.584 122.188 118.700 -0.160 0.000 2.800 13 N HA 0.173 4.914 4.740 0.001 0.000 0.240 13 N C 0.163 175.621 175.510 -0.087 0.000 1.096 13 N CA 0.390 53.377 53.050 -0.106 0.000 0.877 13 N CB 1.218 39.648 38.487 -0.096 0.000 1.138 13 N HN 0.808 nan 8.380 nan 0.000 0.509 14 A N 2.025 124.802 122.820 -0.072 0.000 1.265 14 A HA -0.346 3.975 4.320 0.001 0.000 0.291 14 A C 0.814 178.361 177.584 -0.062 0.000 1.196 14 A CA 2.283 54.288 52.037 -0.054 0.000 1.094 14 A CB -1.373 17.603 19.000 -0.040 0.000 1.471 14 A HN 0.513 nan 8.150 nan 0.000 0.723 15 D N -0.825 119.533 120.400 -0.069 0.000 2.514 15 D HA 0.395 5.036 4.640 0.001 0.000 0.225 15 D C -0.241 176.002 176.300 -0.094 0.000 1.159 15 D CA 0.632 54.591 54.000 -0.069 0.000 0.823 15 D CB 0.530 41.305 40.800 -0.043 0.000 1.097 15 D HN 0.560 nan 8.370 nan 0.000 0.519 16 D N -0.152 120.181 120.400 -0.111 0.000 2.481 16 D HA 0.410 5.051 4.640 0.001 0.000 0.244 16 D C -1.052 175.145 176.300 -0.172 0.000 1.057 16 D CA -0.653 53.278 54.000 -0.116 0.000 0.848 16 D CB 2.091 42.848 40.800 -0.072 0.000 1.388 16 D HN -0.327 nan 8.370 nan 0.000 0.475 17 V N 2.705 122.512 119.914 -0.178 0.000 2.435 17 V HA 0.357 4.478 4.120 0.001 0.000 0.290 17 V C 1.064 177.113 176.094 -0.075 0.000 1.030 17 V CA -0.175 62.004 62.300 -0.201 0.000 0.881 17 V CB 1.398 33.059 31.823 -0.270 0.000 0.983 17 V HN 0.787 nan 8.190 nan 0.000 0.445 18 S N 2.626 118.303 115.700 -0.039 0.000 2.566 18 S HA 0.215 4.686 4.470 0.001 0.000 0.234 18 S C 0.285 174.958 174.600 0.122 0.000 1.075 18 S CA 0.303 58.531 58.200 0.047 0.000 0.926 18 S CB 0.507 63.747 63.200 0.067 0.000 0.811 18 S HN 1.042 nan 8.310 nan 0.000 0.518 19 V N 3.531 123.525 119.914 0.132 0.000 3.411 19 V HA -0.144 3.977 4.120 0.001 0.000 0.484 19 V C -0.566 175.691 176.094 0.272 0.000 0.682 19 V CA 0.644 63.041 62.300 0.162 0.000 2.023 19 V CB -1.902 29.983 31.823 0.103 0.000 2.468 19 V HN 0.795 nan 8.190 nan 0.000 0.502 20 H N 2.788 121.876 119.070 0.030 0.000 2.771 20 H HA 0.713 5.269 4.556 0.001 0.000 0.367 20 H C -0.561 174.786 175.328 0.031 0.000 1.172 20 H CA -0.804 55.258 56.048 0.024 0.000 1.186 20 H CB 2.424 32.197 29.762 0.018 0.000 1.790 20 H HN 0.452 nan 8.280 nan 0.000 0.556 21 V N 3.012 122.974 119.914 0.081 0.000 2.239 21 V HA 0.188 4.308 4.120 0.001 0.000 0.267 21 V C 0.047 176.183 176.094 0.070 0.000 1.056 21 V CA -0.501 61.836 62.300 0.062 0.000 0.830 21 V CB 0.203 32.037 31.823 0.019 0.000 1.090 21 V HN 0.502 nan 8.190 nan 0.000 0.459 22 K N 1.692 122.146 120.400 0.090 0.000 2.095 22 K HA 0.582 4.903 4.320 0.001 0.000 0.252 22 K C 0.038 176.655 176.600 0.029 0.000 0.977 22 K CA -0.587 55.737 56.287 0.062 0.000 0.900 22 K CB 1.499 34.036 32.500 0.061 0.000 1.060 22 K HN 0.458 nan 8.250 nan 0.000 0.449 23 T N 3.045 117.588 114.554 -0.017 0.000 2.733 23 T HA 0.347 4.698 4.350 0.001 0.000 0.294 23 T C -0.094 174.490 174.700 -0.193 0.000 0.956 23 T CA -0.519 61.531 62.100 -0.083 0.000 0.987 23 T CB 0.110 68.936 68.868 -0.071 0.000 0.920 23 T HN 0.226 nan 8.240 nan 0.000 0.470 24 I N 2.047 122.380 120.570 -0.395 0.000 2.603 24 I HA 0.486 4.657 4.170 0.001 0.000 0.300 24 I C 0.610 176.038 176.117 -1.148 0.000 1.017 24 I CA -0.844 60.118 61.300 -0.563 0.000 1.098 24 I CB 1.880 39.696 38.000 -0.307 0.000 1.279 24 I HN 0.510 nan 8.210 nan 0.000 0.437 25 S N 1.873 117.176 115.700 -0.662 0.000 2.713 25 S HA 0.350 4.820 4.470 0.001 0.000 0.283 25 S C 1.130 175.590 174.600 -0.234 0.000 1.161 25 S CA -0.227 57.661 58.200 -0.521 0.000 0.999 25 S CB 1.183 64.234 63.200 -0.248 0.000 1.039 25 S HN 0.682 nan 8.310 nan 0.000 0.548 26 T N 2.262 116.809 114.554 -0.012 0.000 2.915 26 T HA -0.043 4.308 4.350 0.001 0.000 0.269 26 T C 1.371 176.098 174.700 0.046 0.000 1.071 26 T CA 1.392 63.566 62.100 0.124 0.000 1.132 26 T CB -0.306 68.578 68.868 0.026 0.000 0.878 26 T HN 0.677 nan 8.240 nan 0.000 0.479 27 E N 1.187 121.381 120.200 -0.011 0.000 2.110 27 E HA -0.141 4.210 4.350 0.001 0.000 0.193 27 E C 1.705 178.304 176.600 -0.001 0.000 0.988 27 E CA 1.068 57.460 56.400 -0.014 0.000 0.804 27 E CB -0.047 29.634 29.700 -0.033 0.000 0.745 27 E HN 0.453 nan 8.360 nan 0.000 0.458 28 D N 0.316 120.715 120.400 -0.002 0.000 2.289 28 D HA 0.006 4.647 4.640 0.001 0.000 0.207 28 D C 0.617 176.948 176.300 0.051 0.000 0.966 28 D CA 0.324 54.331 54.000 0.012 0.000 0.868 28 D CB 0.163 40.957 40.800 -0.011 0.000 0.943 28 D HN 0.130 nan 8.370 nan 0.000 0.514 29 L N 1.939 123.215 121.223 0.090 0.000 2.461 29 L HA 0.120 4.461 4.340 0.001 0.000 0.272 29 L C -1.924 174.976 176.870 0.051 0.000 1.197 29 L CA -1.522 53.379 54.840 0.101 0.000 0.836 29 L CB -0.103 42.040 42.059 0.139 0.000 1.105 29 L HN -0.260 nan 8.230 nan 0.000 0.477 30 P HA -0.072 nan 4.420 nan 0.000 0.263 30 P C -0.404 176.895 177.300 -0.002 0.000 1.175 30 P CA 0.261 63.370 63.100 0.015 0.000 0.761 30 P CB 0.357 32.063 31.700 0.010 0.000 0.794 31 K N 2.620 123.015 120.400 -0.008 0.000 2.596 31 K HA 0.025 4.346 4.320 0.001 0.000 0.211 31 K C -0.180 176.400 176.600 -0.032 0.000 1.046 31 K CA 0.128 56.406 56.287 -0.016 0.000 1.202 31 K CB -0.092 32.401 32.500 -0.011 0.000 0.925 31 K HN 0.483 nan 8.250 nan 0.000 0.486 32 D N -1.012 119.359 120.400 -0.049 0.000 2.997 32 D HA 0.184 4.825 4.640 0.001 0.000 0.362 32 D C 0.005 176.230 176.300 -0.125 0.000 1.298 32 D CA -0.442 53.512 54.000 -0.078 0.000 0.756 32 D CB 0.683 41.438 40.800 -0.074 0.000 1.216 32 D HN 0.186 nan 8.370 nan 0.000 0.496 33 G N -0.834 107.898 108.800 -0.113 0.000 2.550 33 G HA2 0.430 4.391 3.960 0.001 0.000 0.293 33 G HA3 0.430 4.391 3.960 0.001 0.000 0.293 33 G C -1.554 173.273 174.900 -0.121 0.000 1.402 33 G CA -0.688 44.320 45.100 -0.154 0.000 0.784 33 G HN 0.039 nan 8.290 nan 0.000 0.482 34 V N 0.895 120.713 119.914 -0.160 0.000 2.406 34 V HA 0.379 4.500 4.120 0.001 0.000 0.272 34 V C 0.190 176.218 176.094 -0.109 0.000 1.043 34 V CA -0.543 61.673 62.300 -0.141 0.000 0.915 34 V CB 1.105 32.782 31.823 -0.243 0.000 0.988 34 V HN 0.651 nan 8.190 nan 0.000 0.466 35 L N 7.557 128.749 121.223 -0.052 0.000 2.361 35 L HA 0.478 4.819 4.340 0.001 0.000 0.278 35 L C -0.422 176.440 176.870 -0.014 0.000 1.113 35 L CA 0.868 55.704 54.840 -0.007 0.000 0.849 35 L CB 0.132 42.214 42.059 0.038 0.000 1.155 35 L HN 0.530 nan 8.230 nan 0.000 0.452 36 I N 4.557 125.107 120.570 -0.033 0.000 2.534 36 I HA 0.267 4.438 4.170 0.001 0.000 0.288 36 I C -0.620 175.376 176.117 -0.202 0.000 1.077 36 I CA -0.999 60.240 61.300 -0.101 0.000 1.051 36 I CB 1.879 39.797 38.000 -0.137 0.000 1.234 36 I HN 0.433 nan 8.210 nan 0.000 0.425 37 K N 5.021 125.238 120.400 -0.305 0.000 2.336 37 K HA 0.202 4.523 4.320 0.001 0.000 0.290 37 K C 0.353 176.753 176.600 -0.333 0.000 1.067 37 K CA 0.094 56.047 56.287 -0.557 0.000 0.962 37 K CB 0.634 32.833 32.500 -0.502 0.000 1.008 37 K HN 0.486 nan 8.250 nan 0.000 0.467 38 V N 4.192 123.912 119.914 -0.323 0.000 2.244 38 V HA -0.243 3.878 4.120 0.001 0.000 0.244 38 V C 1.696 177.720 176.094 -0.116 0.000 1.042 38 V CA 2.055 64.247 62.300 -0.179 0.000 1.006 38 V CB -1.180 30.552 31.823 -0.153 0.000 0.641 38 V HN 1.056 nan 8.190 nan 0.000 0.446 39 A N -2.132 120.586 122.820 -0.171 0.000 4.414 39 A HA -0.306 4.015 4.320 0.001 0.000 0.259 39 A C 0.349 177.759 177.584 -0.290 0.000 0.774 39 A CA 2.113 54.033 52.037 -0.194 0.000 1.184 39 A CB -1.743 17.190 19.000 -0.112 0.000 1.070 39 A HN 0.663 nan 8.150 nan 0.000 0.747 40 Y N -1.005 119.254 120.300 -0.067 0.000 2.361 40 Y HA 0.505 5.056 4.550 0.002 0.000 0.328 40 Y C 0.660 176.546 175.900 -0.023 0.000 1.044 40 Y CA 0.658 58.736 58.100 -0.038 0.000 1.085 40 Y CB 1.990 40.432 38.460 -0.030 0.000 1.194 40 Y HN 1.185 nan 8.280 nan 0.000 0.438 41 S N 1.910 117.700 115.700 0.150 0.000 3.538 41 S HA -0.016 4.455 4.470 0.001 0.000 0.640 41 S C 0.647 175.290 174.600 0.072 0.000 2.388 41 S CA 1.380 59.652 58.200 0.120 0.000 2.560 41 S CB -1.042 62.254 63.200 0.159 0.000 0.328 41 S HN 1.879 nan 8.310 nan 0.000 1.791 42 G N -0.112 108.730 108.800 0.069 0.000 3.268 42 G HA2 0.121 4.082 3.960 0.001 0.000 0.220 42 G HA3 0.121 4.082 3.960 0.001 0.000 0.220 42 G C -0.273 174.656 174.900 0.048 0.000 0.942 42 G CA 0.030 45.161 45.100 0.052 0.000 0.918 42 G HN 1.230 nan 8.290 nan 0.000 0.658 43 I N 1.773 122.377 120.570 0.056 0.000 2.330 43 I HA 0.555 4.725 4.170 0.001 0.000 0.289 43 I C -0.887 175.268 176.117 0.064 0.000 1.001 43 I CA -0.762 60.569 61.300 0.051 0.000 1.193 43 I CB 0.536 38.563 38.000 0.045 0.000 1.345 43 I HN 0.066 nan 8.210 nan 0.000 0.461 44 N N 4.909 123.646 118.700 0.063 0.000 2.697 44 N HA 0.113 4.854 4.740 0.001 0.000 0.272 44 N C -0.131 175.441 175.510 0.104 0.000 1.381 44 N CA -0.574 52.531 53.050 0.092 0.000 0.797 44 N CB 1.118 39.660 38.487 0.093 0.000 1.523 44 N HN 0.559 nan 8.380 nan 0.000 0.518 45 Y N 1.415 121.726 120.300 0.018 0.000 2.256 45 Y HA -0.191 4.360 4.550 0.002 0.000 0.288 45 Y C 2.370 178.277 175.900 0.012 0.000 1.155 45 Y CA 1.995 60.103 58.100 0.014 0.000 1.203 45 Y CB 0.144 38.610 38.460 0.010 0.000 0.980 45 Y HN 0.534 nan 8.280 nan 0.000 0.530 46 K N 0.416 120.868 120.400 0.086 0.000 2.148 46 K HA -0.140 4.180 4.320 0.001 0.000 0.204 46 K C 1.572 178.142 176.600 -0.050 0.000 1.050 46 K CA 1.854 58.145 56.287 0.008 0.000 0.942 46 K CB -0.221 32.305 32.500 0.043 0.000 0.724 46 K HN 0.365 nan 8.250 nan 0.000 0.446 47 D N -0.959 119.424 120.400 -0.029 0.000 2.234 47 D HA -0.047 4.594 4.640 0.001 0.000 0.205 47 D C 1.695 177.965 176.300 -0.050 0.000 0.962 47 D CA 1.169 55.153 54.000 -0.027 0.000 0.855 47 D CB 0.062 40.863 40.800 0.002 0.000 0.951 47 D HN 0.430 nan 8.370 nan 0.000 0.500 48 G N 1.144 109.882 108.800 -0.103 0.000 2.402 48 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 48 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 48 G C 1.789 176.599 174.900 -0.151 0.000 1.162 48 G CA 0.168 45.188 45.100 -0.134 0.000 0.777 48 G HN 0.217 nan 8.290 nan 0.000 0.539 49 L N 0.622 121.718 121.223 -0.212 0.000 2.217 49 L HA 0.084 4.424 4.340 0.001 0.000 0.211 49 L C 3.238 180.080 176.870 -0.047 0.000 1.107 49 L CA 0.745 55.498 54.840 -0.145 0.000 0.783 49 L CB -0.206 41.751 42.059 -0.170 0.000 0.919 49 L HN 0.278 nan 8.230 nan 0.000 0.442 50 A N -0.012 122.785 122.820 -0.039 0.000 2.066 50 A HA -0.010 4.311 4.320 0.001 0.000 0.218 50 A C 2.294 179.916 177.584 0.063 0.000 1.157 50 A CA 1.444 53.480 52.037 -0.001 0.000 0.670 50 A CB -0.713 18.273 19.000 -0.025 0.000 0.804 50 A HN 0.427 nan 8.150 nan 0.000 0.453 51 G N -0.871 107.956 108.800 0.046 0.000 2.510 51 G HA2 0.105 4.065 3.960 0.001 0.000 0.212 51 G HA3 0.105 4.065 3.960 0.001 0.000 0.212 51 G C 0.679 175.620 174.900 0.069 0.000 1.151 51 G CA -0.145 44.999 45.100 0.074 0.000 0.817 51 G HN 0.260 nan 8.290 nan 0.000 0.534 52 K N 1.378 121.797 120.400 0.032 0.000 2.249 52 K HA 0.527 4.848 4.320 0.001 0.000 0.280 52 K C 0.065 176.685 176.600 0.034 0.000 1.033 52 K CA -0.361 55.935 56.287 0.016 0.000 0.946 52 K CB 1.512 34.005 32.500 -0.013 0.000 1.005 52 K HN 0.122 nan 8.250 nan 0.000 0.469 53 A N 1.140 123.962 122.820 0.004 0.000 2.409 53 A HA 0.495 4.816 4.320 0.001 0.000 0.262 53 A C 1.182 178.770 177.584 0.007 0.000 1.113 53 A CA 0.811 52.842 52.037 -0.011 0.000 0.790 53 A CB -0.138 18.824 19.000 -0.064 0.000 1.046 53 A HN 0.863 nan 8.150 nan 0.000 0.496 54 G N 1.801 110.619 108.800 0.029 0.000 2.436 54 G HA2 0.007 3.967 3.960 0.001 0.000 0.204 54 G HA3 0.007 3.967 3.960 0.001 0.000 0.204 54 G C 0.896 175.817 174.900 0.036 0.000 1.026 54 G CA 0.169 45.285 45.100 0.026 0.000 0.658 54 G HN 1.919 nan 8.290 nan 0.000 0.499 55 G N 0.550 109.372 108.800 0.036 0.000 2.380 55 G HA2 0.361 4.322 3.960 0.001 0.000 0.242 55 G HA3 0.361 4.322 3.960 0.001 0.000 0.242 55 G C 0.029 174.953 174.900 0.039 0.000 1.298 55 G CA 0.283 45.399 45.100 0.026 0.000 0.878 55 G HN 0.360 nan 8.290 nan 0.000 0.542 56 N N 1.723 120.440 118.700 0.028 0.000 2.663 56 N HA 0.191 4.932 4.740 0.001 0.000 0.250 56 N C 0.579 176.098 175.510 0.016 0.000 1.129 56 N CA -0.221 52.846 53.050 0.028 0.000 0.995 56 N CB 0.525 39.027 38.487 0.025 0.000 1.324 56 N HN 0.484 nan 8.380 nan 0.000 0.512 57 I N 0.062 120.636 120.570 0.007 0.000 3.903 57 I HA 0.243 4.414 4.170 0.001 0.000 0.270 57 I C -0.125 175.961 176.117 -0.053 0.000 1.104 57 I CA 0.055 61.344 61.300 -0.018 0.000 1.349 57 I CB 0.046 38.031 38.000 -0.026 0.000 1.793 57 I HN -0.129 nan 8.210 nan 0.000 0.407 58 V N 2.742 122.594 119.914 -0.104 0.000 2.540 58 V HA 0.541 4.662 4.120 0.001 0.000 0.302 58 V C 0.585 176.541 176.094 -0.229 0.000 1.035 58 V CA -0.449 61.712 62.300 -0.232 0.000 0.873 58 V CB 1.881 33.435 31.823 -0.449 0.000 0.992 58 V HN 0.236 nan 8.190 nan 0.000 0.428 59 R N 1.735 122.144 120.500 -0.151 0.000 2.038 59 R HA 0.229 4.570 4.340 0.001 0.000 0.214 59 R C 0.110 176.396 176.300 -0.024 0.000 1.249 59 R CA 0.054 56.132 56.100 -0.037 0.000 1.025 59 R CB 0.250 30.551 30.300 0.001 0.000 0.911 59 R HN 0.666 nan 8.270 nan 0.000 0.456 60 E N 1.066 121.237 120.200 -0.049 0.000 2.265 60 E HA -0.050 4.301 4.350 0.001 0.000 0.272 60 E C -0.354 176.207 176.600 -0.064 0.000 1.067 60 E CA 0.116 56.514 56.400 -0.003 0.000 0.900 60 E CB 0.564 30.265 29.700 0.003 0.000 1.017 60 E HN 0.308 nan 8.360 nan 0.000 0.431 61 Y N 2.480 122.786 120.300 0.010 0.000 2.478 61 Y HA 0.086 4.637 4.550 0.002 0.000 0.261 61 Y C -1.409 174.496 175.900 0.007 0.000 1.127 61 Y CA -0.765 57.339 58.100 0.007 0.000 1.288 61 Y CB 0.231 38.691 38.460 -0.000 0.000 1.084 61 Y HN 0.472 nan 8.280 nan 0.000 0.530 62 P HA -0.014 nan 4.420 nan 0.000 0.244 62 P C -0.809 176.524 177.300 0.054 0.000 1.723 62 P CA 0.857 64.005 63.100 0.080 0.000 1.110 62 P CB -0.066 31.666 31.700 0.055 0.000 1.972 63 L N 3.089 124.346 121.223 0.057 0.000 2.470 63 L HA 0.442 4.783 4.340 0.001 0.000 0.268 63 L C -0.644 176.254 176.870 0.046 0.000 0.964 63 L CA -0.863 53.990 54.840 0.023 0.000 0.839 63 L CB 2.332 44.356 42.059 -0.059 0.000 1.276 63 L HN 0.055 nan 8.230 nan 0.000 0.403 64 I N 4.924 125.527 120.570 0.055 0.000 2.352 64 I HA 0.183 4.354 4.170 0.001 0.000 0.290 64 I C 0.449 176.593 176.117 0.045 0.000 1.036 64 I CA -0.360 60.981 61.300 0.069 0.000 1.336 64 I CB 0.933 38.990 38.000 0.096 0.000 1.407 64 I HN 0.407 nan 8.210 nan 0.000 0.497 65 L N 6.091 127.341 121.223 0.044 0.000 2.506 65 L HA 0.160 4.501 4.340 0.001 0.000 0.281 65 L C 1.063 177.947 176.870 0.024 0.000 1.228 65 L CA 0.337 55.193 54.840 0.027 0.000 0.850 65 L CB 0.131 42.211 42.059 0.035 0.000 1.110 65 L HN 0.859 nan 8.230 nan 0.000 0.496 66 G N 1.862 110.668 108.800 0.010 0.000 3.420 66 G HA2 0.455 4.416 3.960 0.001 0.000 0.183 66 G HA3 0.455 4.416 3.960 0.001 0.000 0.183 66 G C -0.142 174.761 174.900 0.005 0.000 1.315 66 G CA -0.728 44.378 45.100 0.010 0.000 0.958 66 G HN 0.537 nan 8.290 nan 0.000 0.745 67 I N 1.720 122.285 120.570 -0.008 0.000 8.141 67 I HA -0.159 4.012 4.170 0.001 0.000 0.126 67 I C -1.501 174.626 176.117 0.017 0.000 1.794 67 I CA 0.827 62.120 61.300 -0.012 0.000 2.140 67 I CB -1.258 36.732 38.000 -0.015 0.000 3.671 67 I HN 0.589 nan 8.210 nan 0.000 0.200 68 D N 2.969 123.381 120.400 0.021 0.000 8.574 68 D HA 0.299 4.940 4.640 0.001 0.000 0.257 68 D C -0.441 175.880 176.300 0.035 0.000 2.384 68 D CA 1.096 55.126 54.000 0.050 0.000 2.283 68 D CB -0.492 40.359 40.800 0.084 0.000 0.875 68 D HN 1.129 nan 8.370 nan 0.000 0.573 69 A N 0.750 123.582 122.820 0.020 0.000 2.547 69 A HA 0.804 5.124 4.320 0.001 0.000 0.298 69 A C -1.302 176.261 177.584 -0.036 0.000 1.062 69 A CA 0.140 52.176 52.037 -0.002 0.000 0.748 69 A CB 1.822 20.807 19.000 -0.025 0.000 1.288 69 A HN 1.260 nan 8.150 nan 0.000 0.396 70 A N 1.703 124.512 122.820 -0.018 0.000 2.605 70 A HA 0.821 5.142 4.320 0.001 0.000 0.293 70 A C 0.204 177.772 177.584 -0.027 0.000 1.216 70 A CA 0.312 52.313 52.037 -0.060 0.000 0.742 70 A CB 0.405 19.360 19.000 -0.075 0.000 1.170 70 A HN 2.233 nan 8.150 nan 0.000 0.443 71 G N -0.005 108.755 108.800 -0.067 0.000 3.166 71 G HA2 0.703 4.664 3.960 0.001 0.000 0.267 71 G HA3 0.703 4.664 3.960 0.001 0.000 0.267 71 G C -0.764 174.090 174.900 -0.077 0.000 1.256 71 G CA -0.437 44.624 45.100 -0.065 0.000 0.859 71 G HN 0.544 nan 8.290 nan 0.000 0.590 72 T N 0.466 114.968 114.554 -0.086 0.000 2.807 72 T HA 0.477 4.827 4.350 0.001 0.000 0.279 72 T C -0.105 174.552 174.700 -0.072 0.000 0.993 72 T CA -0.275 61.786 62.100 -0.065 0.000 0.970 72 T CB 1.838 70.677 68.868 -0.048 0.000 0.950 72 T HN 0.363 nan 8.240 nan 0.000 0.441 73 V N 4.381 124.267 119.914 -0.046 0.000 2.485 73 V HA 0.023 4.144 4.120 0.001 0.000 0.287 73 V C 1.182 177.272 176.094 -0.007 0.000 1.022 73 V CA 0.360 62.640 62.300 -0.034 0.000 1.067 73 V CB 0.561 32.386 31.823 0.002 0.000 0.967 73 V HN 0.857 nan 8.190 nan 0.000 0.479 74 V N 3.498 123.415 119.914 0.005 0.000 2.521 74 V HA 0.141 4.262 4.120 0.001 0.000 0.239 74 V C 0.889 177.008 176.094 0.043 0.000 1.053 74 V CA 1.136 63.461 62.300 0.043 0.000 1.073 74 V CB 0.772 32.663 31.823 0.113 0.000 0.746 74 V HN 0.772 nan 8.190 nan 0.000 0.476 75 S N -0.628 115.093 115.700 0.035 0.000 2.571 75 S HA 0.628 5.099 4.470 0.001 0.000 0.284 75 S C -0.919 173.688 174.600 0.011 0.000 1.128 75 S CA -0.316 57.899 58.200 0.025 0.000 0.970 75 S CB 1.717 64.932 63.200 0.026 0.000 1.039 75 S HN 0.261 nan 8.310 nan 0.000 0.485 76 S N 2.936 118.646 115.700 0.018 0.000 2.672 76 S HA 0.378 4.849 4.470 0.001 0.000 0.291 76 S C 0.187 174.799 174.600 0.020 0.000 1.145 76 S CA -0.763 57.449 58.200 0.021 0.000 1.013 76 S CB 0.512 63.751 63.200 0.064 0.000 1.017 76 S HN 0.839 nan 8.310 nan 0.000 0.487 77 N N 3.008 121.711 118.700 0.006 0.000 2.322 77 N HA 0.088 4.829 4.740 0.001 0.000 0.194 77 N C -0.608 174.906 175.510 0.006 0.000 1.126 77 N CA -0.153 52.898 53.050 0.001 0.000 0.845 77 N CB 0.055 38.536 38.487 -0.011 0.000 0.976 77 N HN 0.470 nan 8.380 nan 0.000 0.475 78 D N 1.216 121.633 120.400 0.030 0.000 2.381 78 D HA 0.292 4.933 4.640 0.001 0.000 0.235 78 D C -1.615 174.720 176.300 0.058 0.000 1.068 78 D CA -2.270 51.759 54.000 0.048 0.000 0.832 78 D CB 2.126 42.980 40.800 0.089 0.000 1.101 78 D HN -0.106 nan 8.370 nan 0.000 0.515 79 P HA -0.141 nan 4.420 nan 0.000 0.221 79 P C 0.917 178.182 177.300 -0.059 0.000 1.145 79 P CA 0.697 63.789 63.100 -0.014 0.000 0.795 79 P CB 0.428 32.112 31.700 -0.026 0.000 0.775 80 R N -1.674 118.774 120.500 -0.087 0.000 2.189 80 R HA 0.045 4.386 4.340 0.001 0.000 0.223 80 R C 0.459 176.388 176.300 -0.617 0.000 1.092 80 R CA 0.746 56.653 56.100 -0.321 0.000 0.989 80 R CB -0.323 29.781 30.300 -0.326 0.000 0.876 80 R HN 0.243 nan 8.270 nan 0.000 0.457 81 F N -0.946 118.979 119.950 -0.042 0.000 2.565 81 F HA 0.621 5.148 4.527 0.001 0.000 0.313 81 F C -0.088 175.693 175.800 -0.033 0.000 1.091 81 F CA -1.205 56.770 58.000 -0.040 0.000 0.915 81 F CB 1.861 40.831 39.000 -0.051 0.000 1.208 81 F HN -0.180 nan 8.300 nan 0.000 0.453 82 A N 1.318 124.223 122.820 0.142 0.000 2.435 82 A HA 0.648 4.969 4.320 0.001 0.000 0.296 82 A C -0.944 176.681 177.584 0.068 0.000 1.147 82 A CA -0.894 51.187 52.037 0.073 0.000 0.775 82 A CB 0.949 19.966 19.000 0.028 0.000 1.340 82 A HN 0.745 nan 8.150 nan 0.000 0.427 83 E N -0.047 120.178 120.200 0.042 0.000 2.417 83 E HA 0.351 4.701 4.350 0.001 0.000 0.261 83 E C 0.938 177.554 176.600 0.026 0.000 1.000 83 E CA 1.205 57.623 56.400 0.031 0.000 0.919 83 E CB 0.302 30.016 29.700 0.025 0.000 0.955 83 E HN 1.435 nan 8.360 nan 0.000 0.455 84 G N 3.547 112.360 108.800 0.021 0.000 2.179 84 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 84 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 84 G C -0.325 174.586 174.900 0.018 0.000 0.990 84 G CA -0.334 44.774 45.100 0.014 0.000 0.646 84 G HN 0.566 nan 8.290 nan 0.000 0.517 85 D N 1.731 122.152 120.400 0.036 0.000 2.343 85 D HA 0.458 5.099 4.640 0.001 0.000 0.255 85 D C 0.475 176.791 176.300 0.027 0.000 1.187 85 D CA 0.242 54.274 54.000 0.053 0.000 0.875 85 D CB 0.679 41.557 40.800 0.131 0.000 1.136 85 D HN 0.443 nan 8.370 nan 0.000 0.469 86 E N 1.404 121.610 120.200 0.010 0.000 2.180 86 E HA 0.331 4.682 4.350 0.001 0.000 0.283 86 E C -0.314 176.267 176.600 -0.032 0.000 1.061 86 E CA -0.521 55.867 56.400 -0.020 0.000 0.861 86 E CB 0.848 30.534 29.700 -0.023 0.000 1.056 86 E HN 0.260 nan 8.360 nan 0.000 0.407 87 V N 0.631 120.500 119.914 -0.074 0.000 3.040 87 V HA 0.605 4.725 4.120 0.001 0.000 0.312 87 V C -0.457 175.525 176.094 -0.187 0.000 1.115 87 V CA -1.130 61.100 62.300 -0.117 0.000 0.998 87 V CB 1.682 33.419 31.823 -0.143 0.000 1.042 87 V HN 0.460 nan 8.190 nan 0.000 0.433 88 I N 2.438 122.847 120.570 -0.269 0.000 2.362 88 I HA 0.770 4.941 4.170 0.001 0.000 0.289 88 I C 0.298 176.270 176.117 -0.242 0.000 0.994 88 I CA -0.699 60.400 61.300 -0.336 0.000 1.158 88 I CB 1.800 39.377 38.000 -0.705 0.000 1.315 88 I HN 0.905 nan 8.210 nan 0.000 0.451 89 A N 4.948 127.680 122.820 -0.147 0.000 2.328 89 A HA 0.749 5.070 4.320 0.001 0.000 0.318 89 A C -0.064 177.510 177.584 -0.017 0.000 1.347 89 A CA -0.408 51.592 52.037 -0.062 0.000 0.842 89 A CB 0.412 19.382 19.000 -0.051 0.000 1.148 89 A HN 0.729 nan 8.150 nan 0.000 0.499 90 T N -0.987 113.569 114.554 0.003 0.000 2.901 90 T HA 0.829 5.179 4.350 0.001 0.000 0.293 90 T C 0.330 175.001 174.700 -0.049 0.000 1.084 90 T CA 0.112 62.203 62.100 -0.016 0.000 1.008 90 T CB 1.185 70.046 68.868 -0.012 0.000 1.170 90 T HN 1.548 nan 8.240 nan 0.000 0.509 91 S N 0.064 115.674 115.700 -0.150 0.000 3.387 91 S HA -0.192 4.279 4.470 0.001 0.000 0.633 91 S C 0.328 174.664 174.600 -0.440 0.000 2.641 91 S CA 0.785 58.781 58.200 -0.340 0.000 2.931 91 S CB -1.917 60.963 63.200 -0.532 0.000 0.327 91 S HN 1.599 nan 8.310 nan 0.000 1.716 92 Y N -0.087 119.699 120.300 -0.856 0.000 2.801 92 Y HA -0.356 4.194 4.550 0.001 0.000 0.472 92 Y C 1.726 177.052 175.900 -0.956 0.000 1.136 92 Y CA 1.780 59.107 58.100 -1.288 0.000 2.759 92 Y CB -1.192 36.089 38.460 -1.964 0.000 1.150 92 Y HN 0.743 nan 8.280 nan 0.000 0.614 93 E N 0.165 119.975 120.200 -0.649 0.000 2.641 93 E HA 0.288 4.639 4.350 0.001 0.000 0.224 93 E C -0.735 175.807 176.600 -0.096 0.000 0.951 93 E CA -0.062 56.191 56.400 -0.245 0.000 1.102 93 E CB 0.398 30.086 29.700 -0.020 0.000 1.091 93 E HN 0.203 nan 8.360 nan 0.000 0.507 94 L N 1.296 122.450 121.223 -0.114 0.000 2.565 94 L HA 0.180 4.521 4.340 0.001 0.000 0.275 94 L C 1.180 178.030 176.870 -0.032 0.000 1.137 94 L CA 0.541 55.379 54.840 -0.004 0.000 0.915 94 L CB 0.043 42.117 42.059 0.025 0.000 1.232 94 L HN 0.311 nan 8.230 nan 0.000 0.473 95 G N 2.291 111.083 108.800 -0.013 0.000 2.175 95 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 95 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 95 G C 0.466 175.335 174.900 -0.053 0.000 0.982 95 G CA 0.242 45.326 45.100 -0.026 0.000 0.641 95 G HN 0.426 nan 8.290 nan 0.000 0.527 96 V N 0.457 120.337 119.914 -0.056 0.000 2.743 96 V HA 0.279 4.400 4.120 0.001 0.000 0.237 96 V C 2.192 178.252 176.094 -0.057 0.000 1.113 96 V CA 2.485 64.746 62.300 -0.065 0.000 1.141 96 V CB 0.623 32.410 31.823 -0.061 0.000 0.873 96 V HN 1.051 nan 8.190 nan 0.000 0.486 97 S N -1.383 114.307 115.700 -0.016 0.000 2.728 97 S HA 0.399 4.870 4.470 0.001 0.000 0.257 97 S C 0.482 175.105 174.600 0.039 0.000 1.060 97 S CA -0.489 57.715 58.200 0.007 0.000 1.126 97 S CB 0.536 63.760 63.200 0.040 0.000 1.099 97 S HN 0.404 nan 8.310 nan 0.000 0.617 98 R N 1.141 121.674 120.500 0.055 0.000 2.807 98 R HA 0.464 4.805 4.340 0.001 0.000 0.276 98 R C -1.699 174.638 176.300 0.062 0.000 0.979 98 R CA -0.824 55.327 56.100 0.085 0.000 0.928 98 R CB 0.805 31.207 30.300 0.170 0.000 1.191 98 R HN 0.147 nan 8.270 nan 0.000 0.471 99 D N 1.339 121.778 120.400 0.065 0.000 2.412 99 D HA 0.074 4.715 4.640 0.001 0.000 0.257 99 D C 0.528 176.862 176.300 0.057 0.000 1.217 99 D CA 0.583 54.620 54.000 0.062 0.000 0.897 99 D CB 1.143 41.991 40.800 0.079 0.000 1.132 99 D HN 0.623 nan 8.370 nan 0.000 0.493 100 G N 1.270 110.095 108.800 0.042 0.000 2.714 100 G HA2 0.423 4.384 3.960 0.001 0.000 0.197 100 G HA3 0.423 4.384 3.960 0.001 0.000 0.197 100 G C 0.872 175.781 174.900 0.015 0.000 1.449 100 G CA -0.134 44.984 45.100 0.030 0.000 1.065 100 G HN 0.456 nan 8.290 nan 0.000 0.575 101 G N -1.072 107.732 108.800 0.007 0.000 3.324 101 G HA2 0.282 4.243 3.960 0.001 0.000 0.251 101 G HA3 0.282 4.243 3.960 0.001 0.000 0.251 101 G C 0.729 175.627 174.900 -0.004 0.000 1.072 101 G CA -0.340 44.754 45.100 -0.010 0.000 0.787 101 G HN 0.298 nan 8.290 nan 0.000 0.537 102 L N 2.089 123.319 121.223 0.012 0.000 2.922 102 L HA 0.354 4.694 4.340 0.001 0.000 0.244 102 L C 0.622 177.505 176.870 0.023 0.000 1.324 102 L CA -0.074 54.777 54.840 0.019 0.000 1.172 102 L CB -0.101 41.976 42.059 0.029 0.000 1.545 102 L HN 0.221 nan 8.230 nan 0.000 0.438 103 S N -0.764 114.936 115.700 -0.000 0.000 2.552 103 S HA 0.284 4.755 4.470 0.001 0.000 0.272 103 S C -0.907 173.643 174.600 -0.083 0.000 1.150 103 S CA -0.859 57.346 58.200 0.009 0.000 0.849 103 S CB 1.296 64.535 63.200 0.065 0.000 1.113 103 S HN 0.266 nan 8.310 nan 0.000 0.458 104 E N 1.837 121.992 120.200 -0.075 0.000 2.366 104 E HA 0.366 4.717 4.350 0.001 0.000 0.266 104 E C -1.218 175.108 176.600 -0.458 0.000 1.015 104 E CA 0.266 56.549 56.400 -0.194 0.000 0.906 104 E CB 0.064 29.771 29.700 0.011 0.000 0.979 104 E HN 0.564 nan 8.360 nan 0.000 0.443 105 Y N -0.540 119.458 120.300 -0.504 0.000 2.572 105 Y HA -0.218 4.333 4.550 0.002 0.000 0.025 105 Y C -0.353 175.263 175.900 -0.473 0.000 1.771 105 Y CA 0.483 58.238 58.100 -0.576 0.000 1.373 105 Y CB -0.829 37.087 38.460 -0.905 0.000 2.022 105 Y HN 0.643 nan 8.280 nan 0.000 0.264 106 A N 2.646 125.389 122.820 -0.129 0.000 2.437 106 A HA 0.693 5.014 4.320 0.001 0.000 0.293 106 A C -0.591 176.965 177.584 -0.046 0.000 1.038 106 A CA -0.113 51.879 52.037 -0.076 0.000 0.708 106 A CB 1.873 20.833 19.000 -0.068 0.000 1.251 106 A HN 0.945 nan 8.150 nan 0.000 0.409 107 S N 1.838 117.527 115.700 -0.018 0.000 2.473 107 S HA 0.451 4.922 4.470 0.001 0.000 0.312 107 S C -0.530 174.040 174.600 -0.049 0.000 1.087 107 S CA -0.276 57.904 58.200 -0.032 0.000 1.077 107 S CB -0.198 62.996 63.200 -0.010 0.000 1.065 107 S HN 1.719 nan 8.310 nan 0.000 0.510 108 V N 7.347 127.205 119.914 -0.093 0.000 2.448 108 V HA 0.655 4.776 4.120 0.001 0.000 0.295 108 V C -2.635 173.300 176.094 -0.266 0.000 1.025 108 V CA -2.482 59.754 62.300 -0.107 0.000 0.859 108 V CB 1.704 33.516 31.823 -0.018 0.000 0.988 108 V HN 0.602 nan 8.190 nan 0.000 0.431 109 P HA 0.143 nan 4.420 nan 0.000 0.266 109 P C 0.905 177.898 177.300 -0.512 0.000 1.193 109 P CA 0.579 63.328 63.100 -0.585 0.000 0.770 109 P CB 0.703 31.767 31.700 -1.059 0.000 0.836 110 G N 1.648 110.237 108.800 -0.352 0.000 2.509 110 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 110 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 110 G C 0.700 175.567 174.900 -0.054 0.000 1.124 110 G CA 0.445 45.424 45.100 -0.201 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 D N -0.551 119.697 120.400 -0.254 0.000 2.269 111 D HA -0.024 4.616 4.640 0.001 0.000 0.208 111 D C 1.365 177.617 176.300 -0.079 0.000 0.963 111 D CA 0.478 54.376 54.000 -0.171 0.000 0.864 111 D CB 0.029 40.671 40.800 -0.262 0.000 0.936 111 D HN 0.452 nan 8.370 nan 0.000 0.505 112 W N 0.558 121.654 121.300 -0.339 0.000 3.220 112 W HA 0.349 5.010 4.660 0.001 0.000 0.328 112 W C -0.273 176.118 176.519 -0.214 0.000 1.205 112 W CA -0.506 56.556 57.345 -0.472 0.000 1.773 112 W CB -0.591 28.485 29.460 -0.640 0.000 1.086 112 W HN -0.090 nan 8.180 nan 0.000 0.622 113 L N 1.287 122.493 121.223 -0.028 0.000 2.265 113 L HA 0.346 4.687 4.340 0.001 0.000 0.288 113 L C 0.147 177.046 176.870 0.048 0.000 1.058 113 L CA -0.501 54.266 54.840 -0.122 0.000 0.809 113 L CB 1.363 43.084 42.059 -0.564 0.000 1.179 113 L HN -0.423 nan 8.230 nan 0.000 0.429 114 V N 6.675 126.561 119.914 -0.047 0.000 2.370 114 V HA 0.469 4.590 4.120 0.001 0.000 0.283 114 V C -2.175 173.861 176.094 -0.097 0.000 1.023 114 V CA -2.180 60.090 62.300 -0.051 0.000 0.857 114 V CB 1.926 33.655 31.823 -0.157 0.000 0.985 114 V HN 0.504 nan 8.190 nan 0.000 0.443 115 P HA 0.075 nan 4.420 nan 0.000 0.265 115 P C -0.463 176.793 177.300 -0.074 0.000 1.193 115 P CA -0.127 62.983 63.100 0.017 0.000 0.765 115 P CB 0.382 32.111 31.700 0.048 0.000 0.823 116 L N 7.066 128.238 121.223 -0.086 0.000 2.534 116 L HA 0.167 4.508 4.340 0.001 0.000 0.271 116 L C -2.052 174.801 176.870 -0.028 0.000 1.178 116 L CA -1.149 53.632 54.840 -0.100 0.000 0.907 116 L CB -0.721 41.290 42.059 -0.079 0.000 1.164 116 L HN 0.327 nan 8.230 nan 0.000 0.482 117 P HA 0.057 nan 4.420 nan 0.000 0.269 117 P C -0.153 177.177 177.300 0.050 0.000 1.209 117 P CA -0.232 62.904 63.100 0.060 0.000 0.776 117 P CB 0.651 32.429 31.700 0.130 0.000 0.876 118 Q N 2.239 122.067 119.800 0.046 0.000 2.124 118 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 118 Q C 1.374 177.399 176.000 0.041 0.000 0.977 118 Q CA 1.705 57.529 55.803 0.035 0.000 0.850 118 Q CB -0.645 28.110 28.738 0.030 0.000 0.901 118 Q HN 0.293 nan 8.270 nan 0.000 0.429 119 N N -0.611 118.124 118.700 0.058 0.000 2.434 119 N HA 0.120 4.861 4.740 0.001 0.000 0.196 119 N C -1.105 174.452 175.510 0.079 0.000 1.183 119 N CA 0.164 53.252 53.050 0.062 0.000 0.849 119 N CB 0.182 38.708 38.487 0.066 0.000 0.992 119 N HN 0.175 nan 8.380 nan 0.000 0.460 120 L N -0.067 121.205 121.223 0.082 0.000 2.401 120 L HA 0.425 4.765 4.340 0.001 0.000 0.266 120 L C 0.182 177.070 176.870 0.031 0.000 0.991 120 L CA -0.837 54.057 54.840 0.090 0.000 0.818 120 L CB 2.015 44.184 42.059 0.182 0.000 1.321 120 L HN -0.048 nan 8.230 nan 0.000 0.413 121 S N 1.420 117.116 115.700 -0.008 0.000 2.738 121 S HA 0.489 4.960 4.470 0.001 0.000 0.284 121 S C 0.962 175.501 174.600 -0.101 0.000 1.146 121 S CA -0.857 57.310 58.200 -0.055 0.000 0.997 121 S CB 1.096 64.249 63.200 -0.078 0.000 1.081 121 S HN 0.577 nan 8.310 nan 0.000 0.553 122 L N 0.359 121.501 121.223 -0.135 0.000 2.191 122 L HA -0.041 4.300 4.340 0.001 0.000 0.212 122 L C 2.708 179.315 176.870 -0.438 0.000 1.103 122 L CA 1.368 56.104 54.840 -0.175 0.000 0.769 122 L CB -0.489 41.538 42.059 -0.054 0.000 0.908 122 L HN 0.822 nan 8.230 nan 0.000 0.438 123 K N 0.507 120.497 120.400 -0.683 0.000 2.021 123 K HA -0.142 4.179 4.320 0.001 0.000 0.205 123 K C 1.932 178.289 176.600 -0.406 0.000 1.047 123 K CA 1.101 56.810 56.287 -0.963 0.000 0.943 123 K CB 0.067 32.085 32.500 -0.803 0.000 0.725 123 K HN 0.252 nan 8.250 nan 0.000 0.439 124 E N 0.677 120.730 120.200 -0.244 0.000 2.110 124 E HA -0.123 4.228 4.350 0.001 0.000 0.193 124 E C 0.725 177.285 176.600 -0.066 0.000 0.988 124 E CA 0.632 56.933 56.400 -0.165 0.000 0.804 124 E CB -0.052 29.597 29.700 -0.085 0.000 0.745 124 E HN 0.379 nan 8.360 nan 0.000 0.458 128 Y N 1.964 122.314 120.300 0.083 0.000 2.109 128 Y HA 0.353 4.905 4.550 0.002 0.000 0.281 128 Y C 2.009 177.962 175.900 0.089 0.000 1.113 128 Y CA 2.030 60.167 58.100 0.063 0.000 1.098 128 Y CB -0.431 38.051 38.460 0.037 0.000 0.996 128 Y HN 0.494 nan 8.280 nan 0.000 0.485 129 G N -0.117 108.902 108.800 0.364 0.000 2.562 129 G HA2 -0.325 3.636 3.960 0.001 0.000 0.250 129 G HA3 -0.325 3.636 3.960 0.001 0.000 0.250 129 G C 0.706 175.751 174.900 0.241 0.000 1.269 129 G CA 0.220 45.487 45.100 0.277 0.000 0.919 129 G HN 0.257 nan 8.290 nan 0.000 0.574 130 T N 1.283 115.939 114.554 0.170 0.000 2.857 130 T HA 0.197 4.548 4.350 0.001 0.000 0.266 130 T C 2.843 177.620 174.700 0.128 0.000 1.048 130 T CA 2.559 64.747 62.100 0.147 0.000 1.139 130 T CB -0.541 68.379 68.868 0.086 0.000 0.874 130 T HN 1.482 nan 8.240 nan 0.000 0.455 131 A N 1.253 124.134 122.820 0.102 0.000 1.972 131 A HA 0.133 4.453 4.320 0.001 0.000 0.219 131 A C 2.526 180.137 177.584 0.045 0.000 1.169 131 A CA 1.753 53.828 52.037 0.064 0.000 0.635 131 A CB -1.119 17.922 19.000 0.068 0.000 0.810 131 A HN 0.510 nan 8.150 nan 0.000 0.446 132 G N -1.729 107.125 108.800 0.090 0.000 2.408 132 G HA2 -0.082 3.879 3.960 0.001 0.000 0.215 132 G HA3 -0.082 3.879 3.960 0.001 0.000 0.215 132 G C 1.403 176.197 174.900 -0.177 0.000 1.156 132 G CA 0.920 46.053 45.100 0.055 0.000 0.793 132 G HN 0.473 nan 8.290 nan 0.000 0.535 133 F N 2.228 121.982 119.950 -0.327 0.000 2.186 133 F HA -0.017 4.512 4.527 0.002 0.000 0.299 133 F C 2.742 178.362 175.800 -0.299 0.000 1.090 133 F CA 1.916 59.631 58.000 -0.475 0.000 1.307 133 F CB -0.323 38.436 39.000 -0.402 0.000 1.019 133 F HN 0.081 nan 8.300 nan 0.000 0.489 134 T N 0.467 114.926 114.554 -0.158 0.000 2.746 134 T HA -0.140 4.211 4.350 0.001 0.000 0.267 134 T C 2.231 176.783 174.700 -0.247 0.000 1.039 134 T CA 1.345 63.328 62.100 -0.195 0.000 1.142 134 T CB -0.764 68.069 68.868 -0.059 0.000 0.866 134 T HN 0.349 nan 8.240 nan 0.000 0.444 135 A N 1.311 124.009 122.820 -0.204 0.000 1.930 135 A HA 0.213 4.534 4.320 0.001 0.000 0.217 135 A C 2.599 180.035 177.584 -0.247 0.000 1.175 135 A CA 1.727 53.652 52.037 -0.188 0.000 0.627 135 A CB -0.968 17.957 19.000 -0.126 0.000 0.815 135 A HN 0.502 nan 8.150 nan 0.000 0.443 136 A N -0.757 121.852 122.820 -0.351 0.000 1.897 136 A HA 0.070 4.390 4.320 0.001 0.000 0.215 136 A C 2.067 179.423 177.584 -0.381 0.000 1.181 136 A CA 1.528 53.335 52.037 -0.383 0.000 0.620 136 A CB -0.526 18.160 19.000 -0.524 0.000 0.821 136 A HN 0.587 nan 8.150 nan 0.000 0.443 137 L N -0.027 120.865 121.223 -0.552 0.000 2.141 137 L HA -0.057 4.284 4.340 0.001 0.000 0.209 137 L C 2.448 179.179 176.870 -0.231 0.000 1.094 137 L CA 2.155 56.714 54.840 -0.467 0.000 0.763 137 L CB -0.544 41.092 42.059 -0.704 0.000 0.908 137 L HN 0.294 nan 8.230 nan 0.000 0.437 138 S N -1.081 114.483 115.700 -0.227 0.000 2.348 138 S HA -0.164 4.307 4.470 0.001 0.000 0.221 138 S C 1.941 176.458 174.600 -0.138 0.000 1.033 138 S CA 1.542 59.645 58.200 -0.161 0.000 1.010 138 S CB -0.465 62.638 63.200 -0.162 0.000 0.891 138 S HN 0.342 nan 8.310 nan 0.000 0.442 139 V N 1.344 121.171 119.914 -0.146 0.000 2.343 139 V HA -0.214 3.907 4.120 0.001 0.000 0.247 139 V C 2.218 178.271 176.094 -0.068 0.000 1.051 139 V CA 2.244 64.469 62.300 -0.125 0.000 1.036 139 V CB -0.884 30.872 31.823 -0.113 0.000 0.654 139 V HN 0.523 nan 8.190 nan 0.000 0.451 140 H N 0.324 119.304 119.070 -0.151 0.000 2.387 140 H HA -0.085 4.473 4.556 0.004 0.000 0.299 140 H C 2.439 177.712 175.328 -0.093 0.000 1.090 140 H CA 1.623 57.600 56.048 -0.119 0.000 1.332 140 H CB 0.089 29.758 29.762 -0.155 0.000 1.386 140 H HN 0.100 nan 8.280 nan 0.000 0.516 141 R N -0.027 120.438 120.500 -0.059 0.000 2.119 141 R HA 0.001 4.342 4.340 0.001 0.000 0.222 141 R C 2.524 178.764 176.300 -0.099 0.000 1.088 141 R CA 0.749 56.799 56.100 -0.083 0.000 0.984 141 R CB -0.587 29.683 30.300 -0.050 0.000 0.884 141 R HN 0.394 nan 8.270 nan 0.000 0.447 142 L N 0.572 121.734 121.223 -0.101 0.000 2.056 142 L HA -0.118 4.223 4.340 0.001 0.000 0.207 142 L C 2.093 178.914 176.870 -0.082 0.000 1.078 142 L CA 1.349 56.132 54.840 -0.096 0.000 0.749 142 L CB -0.355 41.629 42.059 -0.126 0.000 0.901 142 L HN 0.166 nan 8.230 nan 0.000 0.433 143 E N -0.344 119.802 120.200 -0.090 0.000 2.268 143 E HA -0.207 4.144 4.350 0.001 0.000 0.195 143 E C 2.146 178.689 176.600 -0.093 0.000 0.995 143 E CA 0.563 56.926 56.400 -0.063 0.000 0.836 143 E CB 0.036 29.704 29.700 -0.052 0.000 0.763 143 E HN 0.550 nan 8.360 nan 0.000 0.491 144 Q N 0.113 119.830 119.800 -0.139 0.000 2.230 144 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 144 Q C 1.431 177.390 176.000 -0.068 0.000 0.963 144 Q CA 0.626 56.356 55.803 -0.121 0.000 0.866 144 Q CB 0.194 28.847 28.738 -0.142 0.000 0.931 144 Q HN 0.240 nan 8.270 nan 0.000 0.452 145 N N -1.139 117.526 118.700 -0.058 0.000 2.299 145 N HA 0.058 4.799 4.740 0.001 0.000 0.187 145 N C 0.384 175.876 175.510 -0.029 0.000 1.099 145 N CA 0.845 53.871 53.050 -0.040 0.000 0.867 145 N CB 1.632 40.095 38.487 -0.040 0.000 0.974 145 N HN 0.272 nan 8.380 nan 0.000 0.477 146 G N 1.020 109.807 108.800 -0.022 0.000 2.188 146 G HA2 -0.129 3.832 3.960 0.001 0.000 0.112 146 G HA3 -0.129 3.832 3.960 0.001 0.000 0.112 146 G C -0.503 174.411 174.900 0.024 0.000 1.048 146 G CA -0.606 44.494 45.100 0.000 0.000 0.720 146 G HN 0.156 nan 8.290 nan 0.000 0.487 147 L N 2.470 123.711 121.223 0.031 0.000 2.281 147 L HA 0.659 5.000 4.340 0.001 0.000 0.285 147 L C 0.355 177.348 176.870 0.205 0.000 1.074 147 L CA 0.282 55.176 54.840 0.091 0.000 0.817 147 L CB 1.185 43.251 42.059 0.011 0.000 1.168 147 L HN 0.547 nan 8.230 nan 0.000 0.434 148 S N 3.889 119.739 115.700 0.249 0.000 2.536 148 S HA 0.509 4.980 4.470 0.001 0.000 0.271 148 S C -2.798 171.847 174.600 0.075 0.000 1.134 148 S CA -1.375 56.904 58.200 0.131 0.000 0.897 148 S CB 2.060 65.281 63.200 0.036 0.000 1.094 148 S HN 0.345 nan 8.310 nan 0.000 0.473 149 P HA 0.241 nan 4.420 nan 0.000 0.230 149 P C 0.262 177.501 177.300 -0.101 0.000 1.791 149 P CA 0.246 63.167 63.100 -0.299 0.000 1.020 149 P CB -0.260 31.042 31.700 -0.663 0.000 1.977 150 E N 0.312 120.508 120.200 -0.007 0.000 2.209 150 E HA -0.000 4.350 4.350 0.001 0.000 0.192 150 E C 0.544 177.163 176.600 0.032 0.000 0.979 150 E CA 0.073 56.475 56.400 0.003 0.000 1.419 150 E CB -0.413 29.279 29.700 -0.014 0.000 3.128 150 E HN 0.111 nan 8.360 nan 0.000 0.975 151 K N 1.491 121.924 120.400 0.056 0.000 2.444 151 K HA 0.342 4.663 4.320 0.001 0.000 0.193 151 K C 0.563 177.206 176.600 0.072 0.000 1.024 151 K CA 0.705 57.029 56.287 0.062 0.000 1.077 151 K CB 0.862 33.404 32.500 0.070 0.000 0.833 151 K HN 0.298 nan 8.250 nan 0.000 0.517 152 G N 0.547 109.400 108.800 0.088 0.000 2.353 152 G HA2 -0.067 3.894 3.960 0.001 0.000 0.308 152 G HA3 -0.067 3.894 3.960 0.001 0.000 0.308 152 G C -1.057 173.929 174.900 0.142 0.000 1.418 152 G CA -0.868 44.290 45.100 0.097 0.000 0.966 152 G HN 0.051 nan 8.290 nan 0.000 0.638 153 S N -1.189 114.604 115.700 0.155 0.000 2.580 153 S HA 0.642 5.113 4.470 0.001 0.000 0.274 153 S C 0.153 174.879 174.600 0.210 0.000 1.329 153 S CA -0.494 57.820 58.200 0.190 0.000 1.036 153 S CB 1.731 65.053 63.200 0.203 0.000 0.919 153 S HN 1.410 nan 8.310 nan 0.000 0.515 154 V N 3.882 123.866 119.914 0.116 0.000 2.398 154 V HA 0.365 4.486 4.120 0.001 0.000 0.286 154 V C 0.041 176.055 176.094 -0.133 0.000 1.026 154 V CA -0.951 61.337 62.300 -0.020 0.000 0.868 154 V CB 1.325 33.046 31.823 -0.171 0.000 0.982 154 V HN 0.890 nan 8.190 nan 0.000 0.443 155 L N 6.711 127.739 121.223 -0.326 0.000 2.276 155 L HA 0.590 4.931 4.340 0.001 0.000 0.286 155 L C -0.703 175.914 176.870 -0.421 0.000 1.061 155 L CA -0.009 54.460 54.840 -0.618 0.000 0.807 155 L CB 1.694 42.826 42.059 -1.546 0.000 1.177 155 L HN 0.470 nan 8.230 nan 0.000 0.429 156 V N 4.627 124.347 119.914 -0.323 0.000 2.326 156 V HA 0.288 4.409 4.120 0.001 0.000 0.281 156 V C 0.563 176.528 176.094 -0.215 0.000 1.015 156 V CA -0.614 61.544 62.300 -0.235 0.000 0.823 156 V CB 1.483 33.205 31.823 -0.168 0.000 1.009 156 V HN 0.926 nan 8.190 nan 0.000 0.436 157 T N 0.800 115.225 114.554 -0.216 0.000 2.788 157 T HA 0.520 4.870 4.350 0.001 0.000 0.287 157 T C 1.249 175.875 174.700 -0.122 0.000 1.007 157 T CA 0.235 62.235 62.100 -0.168 0.000 1.005 157 T CB 1.174 69.942 68.868 -0.166 0.000 1.012 157 T HN 1.654 nan 8.240 nan 0.000 0.530 158 G N -0.081 108.661 108.800 -0.097 0.000 2.249 158 G HA2 0.047 4.008 3.960 0.001 0.000 0.273 158 G HA3 0.047 4.008 3.960 0.001 0.000 0.273 158 G C 0.307 175.171 174.900 -0.061 0.000 1.036 158 G CA 0.044 45.093 45.100 -0.084 0.000 0.824 158 G HN 1.336 nan 8.290 nan 0.000 0.504 159 A N -1.743 121.050 122.820 -0.045 0.000 2.386 159 A HA 0.735 5.056 4.320 0.001 0.000 0.246 159 A C 1.722 179.328 177.584 0.036 0.000 1.089 159 A CA 1.606 53.638 52.037 -0.008 0.000 0.790 159 A CB 0.197 19.192 19.000 -0.008 0.000 1.042 159 A HN 1.653 nan 8.150 nan 0.000 0.497 160 T N -0.851 113.771 114.554 0.113 0.000 11.026 160 T HA -0.193 4.158 4.350 0.001 0.000 0.370 160 T C 1.067 175.819 174.700 0.087 0.000 1.769 160 T CA 2.126 64.315 62.100 0.149 0.000 2.867 160 T CB -1.807 67.095 68.868 0.057 0.000 2.395 160 T HN 2.017 nan 8.240 nan 0.000 0.767 161 G N -0.258 108.562 108.800 0.032 0.000 2.611 161 G HA2 0.472 4.433 3.960 0.001 0.000 0.273 161 G HA3 0.472 4.433 3.960 0.001 0.000 0.273 161 G C 1.209 176.125 174.900 0.026 0.000 1.305 161 G CA 0.266 45.371 45.100 0.007 0.000 1.010 161 G HN 0.611 nan 8.290 nan 0.000 0.509 162 G N -1.408 107.403 108.800 0.019 0.000 2.434 162 G HA2 -0.117 3.844 3.960 0.001 0.000 0.214 162 G HA3 -0.117 3.844 3.960 0.001 0.000 0.214 162 G C 1.694 176.605 174.900 0.019 0.000 1.202 162 G CA 1.437 46.559 45.100 0.036 0.000 0.788 162 G HN 0.467 nan 8.290 nan 0.000 0.539 163 V N 1.547 121.453 119.914 -0.013 0.000 2.270 163 V HA -0.020 4.101 4.120 0.001 0.000 0.245 163 V C 3.143 179.208 176.094 -0.049 0.000 1.043 163 V CA 2.023 64.301 62.300 -0.036 0.000 1.014 163 V CB -1.177 30.610 31.823 -0.061 0.000 0.645 163 V HN 0.433 nan 8.190 nan 0.000 0.447 164 G N -0.002 108.766 108.800 -0.054 0.000 2.408 164 G HA2 -0.111 3.850 3.960 0.001 0.000 0.217 164 G HA3 -0.111 3.850 3.960 0.001 0.000 0.217 164 G C 1.613 176.489 174.900 -0.041 0.000 1.150 164 G CA 0.914 45.977 45.100 -0.062 0.000 0.776 164 G HN 0.586 nan 8.290 nan 0.000 0.542 165 G N 1.033 109.829 108.800 -0.006 0.000 2.418 165 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 165 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 165 G C 1.739 176.628 174.900 -0.018 0.000 1.158 165 G CA 0.806 45.910 45.100 0.007 0.000 0.771 165 G HN 0.448 nan 8.290 nan 0.000 0.545 166 I N 1.218 121.791 120.570 0.004 0.000 2.500 166 I HA -0.003 4.167 4.170 0.001 0.000 0.252 166 I C 3.170 179.281 176.117 -0.011 0.000 1.142 166 I CA 0.677 61.990 61.300 0.023 0.000 1.451 166 I CB -0.091 37.959 38.000 0.084 0.000 1.093 166 I HN 0.209 nan 8.210 nan 0.000 0.430 167 A N 0.595 123.388 122.820 -0.046 0.000 1.972 167 A HA -0.123 4.198 4.320 0.001 0.000 0.219 167 A C 2.436 179.973 177.584 -0.077 0.000 1.169 167 A CA 1.464 53.453 52.037 -0.080 0.000 0.635 167 A CB -0.786 18.150 19.000 -0.106 0.000 0.810 167 A HN 0.238 nan 8.150 nan 0.000 0.446 168 V N 0.150 120.023 119.914 -0.068 0.000 2.307 168 V HA -0.126 3.994 4.120 0.001 0.000 0.245 168 V C 1.724 177.793 176.094 -0.042 0.000 1.045 168 V CA 1.553 63.814 62.300 -0.065 0.000 1.024 168 V CB -0.713 31.064 31.823 -0.078 0.000 0.651 168 V HN 0.487 nan 8.190 nan 0.000 0.449 172 N N 0.564 119.315 118.700 0.085 0.000 2.142 172 N HA -0.201 4.540 4.740 0.001 0.000 0.186 172 N C 1.699 177.235 175.510 0.043 0.000 1.023 172 N CA 1.853 54.937 53.050 0.057 0.000 0.852 172 N CB 0.227 38.725 38.487 0.018 0.000 0.998 172 N HN 0.175 nan 8.380 nan 0.000 0.424 173 K N 0.450 120.875 120.400 0.042 0.000 2.097 173 K HA 0.007 4.328 4.320 0.001 0.000 0.205 173 K C 2.004 178.619 176.600 0.024 0.000 1.050 173 K CA 0.936 57.241 56.287 0.030 0.000 0.938 173 K CB -0.195 32.326 32.500 0.035 0.000 0.718 173 K HN -0.001 nan 8.250 nan 0.000 0.442 174 R N -1.048 119.484 120.500 0.054 0.000 2.115 174 R HA 0.036 4.377 4.340 0.001 0.000 0.230 174 R C 1.022 177.259 176.300 -0.105 0.000 1.111 174 R CA 1.659 57.772 56.100 0.022 0.000 0.976 174 R CB -0.059 30.340 30.300 0.165 0.000 0.870 174 R HN 0.461 nan 8.270 nan 0.000 0.445 175 G N -3.177 105.575 108.800 -0.079 0.000 2.227 175 G HA2 -0.204 3.757 3.960 0.001 0.000 0.168 175 G HA3 -0.204 3.757 3.960 0.001 0.000 0.168 175 G C -0.458 174.353 174.900 -0.149 0.000 1.006 175 G CA -0.249 44.769 45.100 -0.136 0.000 0.684 175 G HN 0.208 nan 8.290 nan 0.000 0.489 176 Y N 1.764 122.058 120.300 -0.010 0.000 2.397 176 Y HA 0.404 4.955 4.550 0.001 0.000 0.335 176 Y C 0.440 176.339 175.900 -0.002 0.000 1.213 176 Y CA -0.109 57.987 58.100 -0.006 0.000 1.391 176 Y CB 0.560 39.013 38.460 -0.013 0.000 1.293 176 Y HN -0.002 nan 8.280 nan 0.000 0.557 177 D N 2.303 122.808 120.400 0.174 0.000 2.352 177 D HA 0.198 4.839 4.640 0.001 0.000 0.245 177 D C -0.763 175.602 176.300 0.109 0.000 1.224 177 D CA 0.051 54.118 54.000 0.112 0.000 0.879 177 D CB 0.585 41.441 40.800 0.094 0.000 1.057 177 D HN 0.122 nan 8.370 nan 0.000 0.491 178 V N 2.722 122.678 119.914 0.069 0.000 2.465 178 V HA 0.282 4.403 4.120 0.001 0.000 0.279 178 V C 0.461 176.562 176.094 0.011 0.000 1.045 178 V CA -0.780 61.533 62.300 0.023 0.000 0.938 178 V CB 1.693 33.515 31.823 -0.001 0.000 0.986 178 V HN 0.185 nan 8.190 nan 0.000 0.467 179 V N 4.120 124.020 119.914 -0.024 0.000 2.384 179 V HA 0.738 4.859 4.120 0.001 0.000 0.287 179 V C 0.419 176.451 176.094 -0.104 0.000 1.020 179 V CA -0.499 61.784 62.300 -0.028 0.000 0.850 179 V CB 1.417 33.253 31.823 0.021 0.000 0.987 179 V HN 1.005 nan 8.190 nan 0.000 0.436 180 A N 3.550 126.333 122.820 -0.061 0.000 2.305 180 A HA 0.785 5.106 4.320 0.001 0.000 0.322 180 A C 0.036 177.583 177.584 -0.062 0.000 1.187 180 A CA -0.403 51.591 52.037 -0.071 0.000 0.825 180 A CB 1.383 20.360 19.000 -0.039 0.000 1.164 180 A HN 0.748 nan 8.150 nan 0.000 0.498 181 S N 1.220 116.869 115.700 -0.085 0.000 2.498 181 S HA 0.753 5.224 4.470 0.001 0.000 0.317 181 S C -0.280 174.298 174.600 -0.035 0.000 1.090 181 S CA -0.073 58.089 58.200 -0.065 0.000 1.089 181 S CB 0.518 63.648 63.200 -0.116 0.000 0.997 181 S HN 1.162 nan 8.310 nan 0.000 0.470 182 T N 1.321 115.871 114.554 -0.007 0.000 2.903 182 T HA 0.593 4.944 4.350 0.001 0.000 0.299 182 T C 0.895 175.601 174.700 0.010 0.000 1.093 182 T CA -0.547 61.555 62.100 0.003 0.000 1.002 182 T CB 1.381 70.261 68.868 0.020 0.000 1.127 182 T HN 0.506 nan 8.240 nan 0.000 0.488 183 G N 0.253 109.058 108.800 0.008 0.000 2.777 183 G HA2 0.079 4.040 3.960 0.001 0.000 0.211 183 G HA3 0.079 4.040 3.960 0.001 0.000 0.211 183 G C 0.433 175.341 174.900 0.013 0.000 1.149 183 G CA -0.315 44.793 45.100 0.014 0.000 0.785 183 G HN 0.817 nan 8.290 nan 0.000 0.536 184 N N 0.707 119.413 118.700 0.010 0.000 2.437 184 N HA 0.230 4.970 4.740 0.001 0.000 0.259 184 N C 0.365 175.883 175.510 0.014 0.000 0.983 184 N CA -0.603 52.452 53.050 0.007 0.000 0.937 184 N CB 1.120 39.606 38.487 -0.003 0.000 1.122 184 N HN 0.283 nan 8.380 nan 0.000 0.499 185 R N 2.828 123.336 120.500 0.013 0.000 2.652 185 R HA 0.208 4.549 4.340 0.001 0.000 0.271 185 R C 0.109 176.419 176.300 0.015 0.000 1.129 185 R CA -0.290 55.821 56.100 0.017 0.000 1.200 185 R CB 0.408 30.718 30.300 0.015 0.000 1.146 185 R HN 0.483 nan 8.270 nan 0.000 0.581 186 E N -1.848 118.364 120.200 0.020 0.000 3.799 186 E HA -0.282 4.068 4.350 0.001 0.000 0.320 186 E C 0.665 177.283 176.600 0.030 0.000 0.760 186 E CA 1.580 57.992 56.400 0.021 0.000 1.153 186 E CB -1.629 28.077 29.700 0.010 0.000 1.589 186 E HN 0.768 nan 8.360 nan 0.000 0.448 187 A N 0.045 122.889 122.820 0.040 0.000 2.275 187 A HA 0.492 4.813 4.320 0.001 0.000 0.212 187 A C 2.284 179.945 177.584 0.128 0.000 1.201 187 A CA 1.095 53.177 52.037 0.074 0.000 0.843 187 A CB -0.016 19.020 19.000 0.061 0.000 0.873 187 A HN 0.334 nan 8.150 nan 0.000 0.492 188 A N 0.190 123.060 122.820 0.082 0.000 1.972 188 A HA -0.112 4.208 4.320 0.001 0.000 0.219 188 A C 1.114 178.743 177.584 0.075 0.000 1.169 188 A CA 1.360 53.438 52.037 0.069 0.000 0.635 188 A CB -0.250 18.778 19.000 0.046 0.000 0.810 188 A HN 0.383 nan 8.150 nan 0.000 0.446 189 D N -2.117 118.335 120.400 0.086 0.000 2.663 189 D HA 0.201 4.842 4.640 0.001 0.000 0.243 189 D C 0.193 176.583 176.300 0.149 0.000 1.218 189 D CA 0.329 54.380 54.000 0.084 0.000 0.846 189 D CB 0.102 40.940 40.800 0.063 0.000 1.014 189 D HN 0.704 nan 8.370 nan 0.000 0.476 190 Y N -0.879 119.423 120.300 0.002 0.000 2.689 190 Y HA 0.125 4.676 4.550 0.002 0.000 0.265 190 Y C 1.405 177.305 175.900 -0.000 0.000 1.175 190 Y CA 0.025 58.126 58.100 0.001 0.000 1.120 190 Y CB -0.097 38.363 38.460 0.000 0.000 1.356 190 Y HN -0.137 nan 8.280 nan 0.000 0.505 191 L N 1.157 122.332 121.223 -0.079 0.000 2.156 191 L HA -0.060 4.281 4.340 0.001 0.000 0.208 191 L C 2.416 179.210 176.870 -0.126 0.000 1.095 191 L CA 1.240 55.983 54.840 -0.162 0.000 0.770 191 L CB -0.400 41.652 42.059 -0.013 0.000 0.914 191 L HN 0.057 nan 8.230 nan 0.000 0.439 192 K N 0.116 120.480 120.400 -0.060 0.000 2.148 192 K HA -0.144 4.177 4.320 0.001 0.000 0.204 192 K C 2.096 178.659 176.600 -0.062 0.000 1.050 192 K CA 1.135 57.397 56.287 -0.041 0.000 0.942 192 K CB 0.088 32.584 32.500 -0.007 0.000 0.724 192 K HN 0.317 nan 8.250 nan 0.000 0.446 193 Q N 0.394 120.141 119.800 -0.089 0.000 2.167 193 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 193 Q C 2.165 178.077 176.000 -0.147 0.000 0.970 193 Q CA 0.793 56.538 55.803 -0.097 0.000 0.855 193 Q CB 0.044 28.735 28.738 -0.078 0.000 0.911 193 Q HN 0.357 nan 8.270 nan 0.000 0.438 194 L N -1.537 119.541 121.223 -0.241 0.000 2.217 194 L HA -0.022 4.319 4.340 0.001 0.000 0.211 194 L C 1.347 178.147 176.870 -0.117 0.000 1.107 194 L CA 1.091 55.798 54.840 -0.221 0.000 0.783 194 L CB -0.059 41.809 42.059 -0.318 0.000 0.919 194 L HN 0.379 nan 8.230 nan 0.000 0.442 195 G N -0.857 107.887 108.800 -0.092 0.000 2.276 195 G HA2 -0.038 3.923 3.960 0.001 0.000 0.177 195 G HA3 -0.038 3.923 3.960 0.001 0.000 0.177 195 G C 0.121 175.003 174.900 -0.031 0.000 1.017 195 G CA -0.260 44.812 45.100 -0.046 0.000 0.750 195 G HN 0.354 nan 8.290 nan 0.000 0.506 196 A N 0.545 123.339 122.820 -0.043 0.000 2.366 196 A HA 0.757 5.078 4.320 0.001 0.000 0.272 196 A C 1.444 179.025 177.584 -0.004 0.000 1.135 196 A CA 0.939 52.962 52.037 -0.023 0.000 0.804 196 A CB 0.699 19.679 19.000 -0.033 0.000 1.064 196 A HN 0.730 nan 8.150 nan 0.000 0.499 197 S N 1.374 117.082 115.700 0.013 0.000 2.387 197 S HA -0.007 4.464 4.470 0.001 0.000 0.226 197 S C 0.546 175.163 174.600 0.029 0.000 1.026 197 S CA 1.173 59.387 58.200 0.023 0.000 0.972 197 S CB -0.030 63.191 63.200 0.036 0.000 0.814 197 S HN 0.822 nan 8.310 nan 0.000 0.477 198 E N 0.093 120.314 120.200 0.035 0.000 2.292 198 E HA 0.505 4.856 4.350 0.001 0.000 0.272 198 E C -1.699 174.923 176.600 0.036 0.000 0.881 198 E CA -0.451 55.975 56.400 0.044 0.000 0.754 198 E CB 2.629 32.372 29.700 0.072 0.000 1.201 198 E HN -0.122 nan 8.360 nan 0.000 0.425 199 V N 4.449 124.385 119.914 0.037 0.000 2.378 199 V HA 0.457 4.578 4.120 0.001 0.000 0.288 199 V C -0.112 176.007 176.094 0.043 0.000 1.016 199 V CA -0.562 61.758 62.300 0.032 0.000 0.840 199 V CB 0.558 32.400 31.823 0.032 0.000 0.994 199 V HN 0.521 nan 8.190 nan 0.000 0.431 200 I N 2.279 122.875 120.570 0.044 0.000 2.797 200 I HA 0.857 5.027 4.170 0.001 0.000 0.307 200 I C 0.485 176.628 176.117 0.044 0.000 1.033 200 I CA -0.559 60.777 61.300 0.060 0.000 1.071 200 I CB 2.326 40.390 38.000 0.107 0.000 1.255 200 I HN 0.562 nan 8.210 nan 0.000 0.445 201 S N 2.758 118.488 115.700 0.050 0.000 2.624 201 S HA 0.318 4.788 4.470 0.001 0.000 0.263 201 S C 0.911 175.540 174.600 0.047 0.000 1.287 201 S CA -0.508 57.717 58.200 0.042 0.000 0.990 201 S CB 1.293 64.517 63.200 0.040 0.000 0.950 201 S HN 0.864 nan 8.310 nan 0.000 0.561 202 R N 0.182 120.708 120.500 0.043 0.000 2.148 202 R HA -0.060 4.281 4.340 0.001 0.000 0.227 202 R C 1.437 177.793 176.300 0.092 0.000 1.103 202 R CA 1.104 57.238 56.100 0.056 0.000 0.983 202 R CB -0.175 30.156 30.300 0.052 0.000 0.874 202 R HN 0.704 nan 8.270 nan 0.000 0.451 203 E N 0.565 120.808 120.200 0.072 0.000 2.152 203 E HA -0.142 4.209 4.350 0.001 0.000 0.192 203 E C 1.236 177.882 176.600 0.076 0.000 0.983 203 E CA 0.743 57.178 56.400 0.058 0.000 0.818 203 E CB -0.113 29.602 29.700 0.025 0.000 0.758 203 E HN 0.390 nan 8.360 nan 0.000 0.467 204 D N 0.488 120.947 120.400 0.098 0.000 2.309 204 D HA -0.083 4.558 4.640 0.001 0.000 0.212 204 D C 1.819 178.264 176.300 0.241 0.000 0.968 204 D CA 0.581 54.666 54.000 0.142 0.000 0.882 204 D CB 0.391 41.282 40.800 0.153 0.000 0.918 204 D HN 0.078 nan 8.370 nan 0.000 0.503 205 V N -0.960 119.090 119.914 0.228 0.000 2.788 205 V HA -0.022 4.099 4.120 0.001 0.000 0.241 205 V C 0.176 176.446 176.094 0.293 0.000 1.083 205 V CA 0.241 62.718 62.300 0.294 0.000 1.103 205 V CB 0.148 32.046 31.823 0.125 0.000 0.800 205 V HN 0.057 nan 8.190 nan 0.000 0.476 206 Y N 0.901 121.248 120.300 0.079 0.000 2.373 206 Y HA 0.545 5.096 4.550 0.001 0.000 0.327 206 Y C -0.113 175.813 175.900 0.043 0.000 1.036 206 Y CA -0.830 57.304 58.100 0.056 0.000 1.265 206 Y CB 1.466 39.949 38.460 0.039 0.000 1.108 206 Y HN 0.179 nan 8.280 nan 0.000 0.471 207 D N 1.844 122.072 120.400 -0.288 0.000 2.259 207 D HA 0.106 4.747 4.640 0.001 0.000 0.301 207 D C 1.966 178.093 176.300 -0.290 0.000 1.149 207 D CA 1.037 54.870 54.000 -0.279 0.000 1.012 207 D CB -0.069 40.671 40.800 -0.101 0.000 1.797 207 D HN 0.643 nan 8.370 nan 0.000 0.513 208 G N -0.409 108.278 108.800 -0.188 0.000 2.509 208 G HA2 0.034 3.995 3.960 0.001 0.000 0.218 208 G HA3 0.034 3.995 3.960 0.001 0.000 0.218 208 G C 0.086 174.898 174.900 -0.147 0.000 1.124 208 G CA 1.242 46.266 45.100 -0.128 0.000 0.776 208 G HN 0.328 nan 8.290 nan 0.000 0.547 209 T N 0.139 114.535 114.554 -0.264 0.000 1.377 209 T HA -0.162 4.189 4.350 0.001 0.000 0.677 209 T C 0.223 174.955 174.700 0.052 0.000 0.963 209 T CA 0.341 62.332 62.100 -0.182 0.000 3.590 209 T CB -1.458 67.312 68.868 -0.163 0.000 2.055 209 T HN 1.093 nan 8.240 nan 0.000 0.401 210 L N 0.185 121.528 121.223 0.199 0.000 3.244 210 L HA -0.220 4.121 4.340 0.001 0.000 0.589 210 L C 0.407 177.332 176.870 0.091 0.000 1.005 210 L CA 0.812 55.751 54.840 0.166 0.000 1.258 210 L CB -0.471 41.684 42.059 0.160 0.000 1.311 210 L HN 0.694 nan 8.230 nan 0.000 0.677 211 K N 1.618 122.066 120.400 0.081 0.000 2.316 211 K HA 0.722 5.043 4.320 0.001 0.000 0.251 211 K C 0.915 177.544 176.600 0.049 0.000 0.934 211 K CA 0.050 56.363 56.287 0.042 0.000 0.802 211 K CB 1.896 34.407 32.500 0.018 0.000 1.171 211 K HN 0.333 nan 8.250 nan 0.000 0.426 212 A N 4.201 127.029 122.820 0.014 0.000 1.841 212 A HA 0.014 4.335 4.320 0.001 0.000 0.216 212 A C 0.400 178.001 177.584 0.029 0.000 1.199 212 A CA 1.094 53.141 52.037 0.017 0.000 0.621 212 A CB -0.361 18.523 19.000 -0.194 0.000 0.835 212 A HN 0.567 nan 8.150 nan 0.000 0.445 213 L N 0.337 121.541 121.223 -0.031 0.000 2.372 213 L HA 0.368 4.709 4.340 0.001 0.000 0.273 213 L C -0.410 176.446 176.870 -0.022 0.000 0.989 213 L CA -0.242 54.592 54.840 -0.011 0.000 0.841 213 L CB 2.128 44.176 42.059 -0.019 0.000 1.225 213 L HN 0.301 nan 8.230 nan 0.000 0.414 214 S N 2.223 117.915 115.700 -0.014 0.000 2.062 214 S HA 0.439 4.910 4.470 0.001 0.000 0.163 214 S C -0.498 174.069 174.600 -0.056 0.000 1.612 214 S CA -0.838 57.346 58.200 -0.027 0.000 1.251 214 S CB 0.095 63.291 63.200 -0.007 0.000 1.174 214 S HN 0.616 nan 8.310 nan 0.000 0.428 215 K N 1.155 121.518 120.400 -0.062 0.000 7.188 215 K HA -0.178 4.143 4.320 0.001 0.000 0.734 215 K C -0.741 175.781 176.600 -0.129 0.000 2.514 215 K CA 0.465 56.699 56.287 -0.090 0.000 1.818 215 K CB -0.370 32.068 32.500 -0.104 0.000 2.025 215 K HN 0.755 nan 8.250 nan 0.000 0.292 216 Q N 2.584 122.319 119.800 -0.109 0.000 2.289 216 Q HA -0.023 4.317 4.340 0.001 0.000 0.273 216 Q C 0.783 176.643 176.000 -0.233 0.000 1.029 216 Q CA 0.514 56.242 55.803 -0.125 0.000 0.896 216 Q CB 0.768 29.471 28.738 -0.057 0.000 1.182 216 Q HN 0.469 nan 8.270 nan 0.000 0.385 217 Q N 1.721 121.292 119.800 -0.382 0.000 2.527 217 Q HA 0.135 4.476 4.340 0.001 0.000 0.252 217 Q C -0.539 175.083 176.000 -0.629 0.000 0.827 217 Q CA 0.209 55.587 55.803 -0.708 0.000 0.979 217 Q CB 1.142 29.042 28.738 -1.396 0.000 1.248 217 Q HN 0.566 nan 8.270 nan 0.000 0.578 218 W N 0.980 122.275 121.300 -0.008 0.000 2.844 218 W HA 0.381 5.041 4.660 -0.001 0.000 0.340 218 W C 0.748 177.257 176.519 -0.016 0.000 1.093 218 W CA -0.643 56.695 57.345 -0.012 0.000 1.212 218 W CB 1.211 30.657 29.460 -0.023 0.000 1.422 218 W HN 0.169 nan 8.180 nan 0.000 0.515 219 Q N 1.262 121.191 119.800 0.214 0.000 1.984 219 Q HA 0.115 4.456 4.340 0.001 0.000 0.196 219 Q C 0.774 176.819 176.000 0.075 0.000 0.975 219 Q CA 1.470 57.344 55.803 0.118 0.000 0.827 219 Q CB 0.014 28.819 28.738 0.111 0.000 0.894 219 Q HN 0.623 nan 8.270 nan 0.000 0.438 220 G N -0.761 108.063 108.800 0.041 0.000 2.788 220 G HA2 0.682 4.643 3.960 0.001 0.000 0.293 220 G HA3 0.682 4.643 3.960 0.001 0.000 0.293 220 G C -1.749 173.102 174.900 -0.082 0.000 1.305 220 G CA -0.158 44.915 45.100 -0.044 0.000 1.005 220 G HN 0.396 nan 8.290 nan 0.000 0.496 221 A N -0.821 121.922 122.820 -0.129 0.000 2.513 221 A HA 0.611 4.932 4.320 0.001 0.000 0.296 221 A C -1.346 176.136 177.584 -0.170 0.000 1.052 221 A CA -0.396 51.536 52.037 -0.174 0.000 0.714 221 A CB 1.730 20.633 19.000 -0.163 0.000 1.279 221 A HN 1.165 nan 8.150 nan 0.000 0.397 222 V N 2.090 121.891 119.914 -0.189 0.000 2.347 222 V HA 0.454 4.574 4.120 0.001 0.000 0.280 222 V C -0.629 175.371 176.094 -0.156 0.000 1.021 222 V CA -0.084 62.118 62.300 -0.164 0.000 0.847 222 V CB 1.315 33.038 31.823 -0.166 0.000 0.990 222 V HN 0.899 nan 8.190 nan 0.000 0.444 223 D N 6.652 126.973 120.400 -0.131 0.000 2.412 223 D HA 0.397 5.038 4.640 0.001 0.000 0.276 223 D C -1.844 174.392 176.300 -0.108 0.000 1.196 223 D CA -1.569 52.357 54.000 -0.123 0.000 0.905 223 D CB 1.786 42.520 40.800 -0.111 0.000 1.081 223 D HN 0.277 nan 8.370 nan 0.000 0.502 224 P HA 0.039 nan 4.420 nan 0.000 0.253 224 P C -0.263 176.963 177.300 -0.124 0.000 1.281 224 P CA 0.080 63.112 63.100 -0.115 0.000 0.792 224 P CB 0.300 31.927 31.700 -0.120 0.000 1.193 225 V N 0.381 120.227 119.914 -0.113 0.000 2.313 225 V HA 0.429 4.550 4.120 0.001 0.000 0.262 225 V C 0.770 176.806 176.094 -0.097 0.000 1.011 225 V CA -0.633 61.603 62.300 -0.107 0.000 0.858 225 V CB 1.047 32.809 31.823 -0.102 0.000 1.104 225 V HN 0.058 nan 8.190 nan 0.000 0.456 226 G N 1.327 110.076 108.800 -0.085 0.000 2.571 226 G HA2 0.616 4.577 3.960 0.001 0.000 0.327 226 G HA3 0.616 4.577 3.960 0.001 0.000 0.327 226 G C 0.308 175.165 174.900 -0.072 0.000 1.008 226 G CA 0.513 45.569 45.100 -0.072 0.000 1.136 226 G HN 0.809 nan 8.290 nan 0.000 0.444 227 G N 1.402 110.142 108.800 -0.099 0.000 3.255 227 G HA2 0.223 4.183 3.960 0.001 0.000 0.161 227 G HA3 0.223 4.183 3.960 0.001 0.000 0.161 227 G C 0.768 175.571 174.900 -0.161 0.000 1.173 227 G CA -0.387 44.647 45.100 -0.111 0.000 1.106 227 G HN 0.342 nan 8.290 nan 0.000 0.650 228 K N 0.167 120.411 120.400 -0.260 0.000 2.288 228 K HA 0.031 4.352 4.320 0.001 0.000 0.201 228 K C 2.343 178.529 176.600 -0.690 0.000 1.048 228 K CA 0.851 56.891 56.287 -0.413 0.000 0.956 228 K CB 0.121 32.344 32.500 -0.463 0.000 0.746 228 K HN 0.431 nan 8.250 nan 0.000 0.461 229 Q N 0.898 120.324 119.800 -0.624 0.000 2.119 229 Q HA -0.148 4.192 4.340 0.001 0.000 0.201 229 Q C 2.088 177.996 176.000 -0.153 0.000 0.972 229 Q CA 0.954 56.513 55.803 -0.407 0.000 0.847 229 Q CB 0.070 28.679 28.738 -0.215 0.000 0.903 229 Q HN 0.201 nan 8.270 nan 0.000 0.433 230 L N 0.628 121.772 121.223 -0.132 0.000 2.093 230 L HA -0.049 4.292 4.340 0.001 0.000 0.208 230 L C 2.136 179.000 176.870 -0.010 0.000 1.085 230 L CA 2.081 56.886 54.840 -0.058 0.000 0.755 230 L CB -0.754 41.274 42.059 -0.051 0.000 0.904 230 L HN 0.198 nan 8.230 nan 0.000 0.435 231 A N -1.853 120.957 122.820 -0.018 0.000 1.969 231 A HA -0.173 4.148 4.320 0.001 0.000 0.218 231 A C 2.502 180.133 177.584 0.079 0.000 1.169 231 A CA 1.695 53.757 52.037 0.043 0.000 0.635 231 A CB -0.842 18.179 19.000 0.035 0.000 0.810 231 A HN 0.492 nan 8.150 nan 0.000 0.445 232 S N -1.250 114.505 115.700 0.091 0.000 2.470 232 S HA 0.113 4.584 4.470 0.001 0.000 0.225 232 S C 1.770 176.470 174.600 0.167 0.000 1.006 232 S CA 0.594 58.898 58.200 0.174 0.000 0.934 232 S CB -0.389 63.017 63.200 0.343 0.000 0.778 232 S HN 0.518 nan 8.310 nan 0.000 0.517 233 L N 0.732 122.030 121.223 0.124 0.000 2.044 233 L HA 0.069 4.410 4.340 0.001 0.000 0.205 233 L C 2.066 179.010 176.870 0.124 0.000 1.075 233 L CA 1.067 55.996 54.840 0.148 0.000 0.747 233 L CB -0.236 41.844 42.059 0.035 0.000 0.903 233 L HN 0.346 nan 8.230 nan 0.000 0.435 234 L N -1.158 120.088 121.223 0.038 0.000 2.131 234 L HA -0.232 4.109 4.340 0.001 0.000 0.210 234 L C 2.659 179.501 176.870 -0.046 0.000 1.092 234 L CA 1.302 56.107 54.840 -0.058 0.000 0.759 234 L CB -0.486 41.495 42.059 -0.130 0.000 0.903 234 L HN 0.224 nan 8.230 nan 0.000 0.435 235 S N -0.493 115.222 115.700 0.026 0.000 2.481 235 S HA -0.091 4.380 4.470 0.001 0.000 0.231 235 S C 1.651 176.265 174.600 0.023 0.000 0.996 235 S CA 1.006 59.226 58.200 0.033 0.000 0.942 235 S CB -0.014 63.225 63.200 0.065 0.000 0.768 235 S HN 0.383 nan 8.310 nan 0.000 0.520 236 K N 0.379 120.814 120.400 0.057 0.000 2.358 236 K HA 0.268 4.589 4.320 0.001 0.000 0.200 236 K C -0.366 176.247 176.600 0.022 0.000 1.030 236 K CA -0.231 56.059 56.287 0.003 0.000 1.097 236 K CB 0.515 33.014 32.500 -0.003 0.000 0.862 236 K HN 0.292 nan 8.250 nan 0.000 0.534 237 I N 2.424 123.029 120.570 0.059 0.000 2.519 237 I HA 0.060 4.231 4.170 0.001 0.000 0.287 237 I C 0.966 177.089 176.117 0.010 0.000 1.047 237 I CA -0.008 61.328 61.300 0.060 0.000 1.381 237 I CB 0.722 38.725 38.000 0.006 0.000 1.417 237 I HN 0.161 nan 8.210 nan 0.000 0.540 238 Q N 3.163 122.981 119.800 0.030 0.000 2.631 238 Q HA 0.034 4.375 4.340 0.001 0.000 0.210 238 Q C -0.705 175.329 176.000 0.057 0.000 1.094 238 Q CA -0.199 55.631 55.803 0.045 0.000 1.055 238 Q CB 0.356 29.128 28.738 0.058 0.000 1.261 238 Q HN 0.455 nan 8.270 nan 0.000 0.615 239 Y N -0.259 120.032 120.300 -0.016 0.000 2.526 239 Y HA 0.184 4.733 4.550 -0.002 0.000 0.330 239 Y C 1.104 177.000 175.900 -0.007 0.000 1.156 239 Y CA 1.534 59.627 58.100 -0.013 0.000 1.419 239 Y CB 0.315 38.770 38.460 -0.008 0.000 1.250 239 Y HN 0.829 nan 8.280 nan 0.000 0.540 240 G N 3.531 112.026 108.800 -0.509 0.000 2.160 240 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 240 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 240 G C 0.490 175.311 174.900 -0.131 0.000 1.008 240 G CA 0.193 45.112 45.100 -0.303 0.000 0.724 240 G HN 1.199 nan 8.290 nan 0.000 0.514 241 G N -0.675 108.053 108.800 -0.119 0.000 2.563 241 G HA2 0.777 4.738 3.960 0.001 0.000 0.283 241 G HA3 0.777 4.738 3.960 0.001 0.000 0.283 241 G C 0.237 175.086 174.900 -0.085 0.000 1.309 241 G CA 0.659 45.719 45.100 -0.067 0.000 1.022 241 G HN 1.776 nan 8.290 nan 0.000 0.501 242 S N -2.165 113.495 115.700 -0.067 0.000 2.533 242 S HA 0.578 5.048 4.470 0.001 0.000 0.271 242 S C -1.328 173.229 174.600 -0.071 0.000 1.143 242 S CA -0.745 57.413 58.200 -0.069 0.000 0.891 242 S CB 1.899 65.064 63.200 -0.060 0.000 1.105 242 S HN 0.722 nan 8.310 nan 0.000 0.468 243 V N 1.558 121.435 119.914 -0.063 0.000 2.487 243 V HA 0.831 4.952 4.120 0.001 0.000 0.298 243 V C 0.225 176.285 176.094 -0.056 0.000 1.028 243 V CA -0.586 61.675 62.300 -0.066 0.000 0.860 243 V CB 1.418 33.206 31.823 -0.057 0.000 0.991 243 V HN 1.256 nan 8.190 nan 0.000 0.427 244 A N 4.680 127.452 122.820 -0.080 0.000 2.274 244 A HA 0.751 5.072 4.320 0.001 0.000 0.309 244 A C 0.400 177.939 177.584 -0.075 0.000 1.226 244 A CA -0.346 51.645 52.037 -0.077 0.000 0.853 244 A CB 0.984 19.923 19.000 -0.101 0.000 1.146 244 A HN 0.656 nan 8.150 nan 0.000 0.518 245 V N 2.449 122.329 119.914 -0.057 0.000 2.503 245 V HA 0.154 4.275 4.120 0.001 0.000 0.163 245 V C 1.294 177.350 176.094 -0.064 0.000 1.062 245 V CA 0.887 63.155 62.300 -0.054 0.000 1.362 245 V CB -1.397 30.406 31.823 -0.033 0.000 0.864 245 V HN 1.925 nan 8.190 nan 0.000 0.451 246 S N -0.380 115.290 115.700 -0.051 0.000 3.667 246 S HA 0.092 4.563 4.470 0.001 0.000 0.405 246 S C -0.195 174.370 174.600 -0.058 0.000 0.913 246 S CA 0.220 58.391 58.200 -0.048 0.000 1.288 246 S CB -2.038 61.128 63.200 -0.056 0.000 0.905 246 S HN 2.346 nan 8.310 nan 0.000 0.550 247 G N -0.000 108.767 108.800 -0.055 0.000 2.658 247 G HA2 0.533 4.493 3.960 0.001 0.000 0.301 247 G HA3 0.533 4.493 3.960 0.001 0.000 0.301 247 G C -0.280 174.583 174.900 -0.062 0.000 1.481 247 G CA -0.683 44.371 45.100 -0.077 0.000 0.931 247 G HN 0.700 nan 8.290 nan 0.000 0.573 248 L N 0.948 122.134 121.223 -0.061 0.000 2.766 248 L HA 0.218 4.559 4.340 0.001 0.000 0.242 248 L C 1.057 177.903 176.870 -0.041 0.000 1.136 248 L CA -0.025 54.800 54.840 -0.025 0.000 0.933 248 L CB 0.651 42.733 42.059 0.037 0.000 1.241 248 L HN 0.498 nan 8.230 nan 0.000 0.522 249 T N 0.937 115.425 114.554 -0.110 0.000 2.888 249 T HA 0.273 4.623 4.350 0.001 0.000 0.301 249 T C 1.073 175.731 174.700 -0.070 0.000 1.001 249 T CA 0.644 62.676 62.100 -0.112 0.000 1.147 249 T CB 0.781 69.535 68.868 -0.190 0.000 0.931 249 T HN 0.493 nan 8.240 nan 0.000 0.541 250 G N 2.084 110.861 108.800 -0.038 0.000 2.350 250 G HA2 0.224 4.185 3.960 0.001 0.000 0.298 250 G HA3 0.224 4.185 3.960 0.001 0.000 0.298 250 G C 0.456 175.327 174.900 -0.048 0.000 1.037 250 G CA 0.058 45.138 45.100 -0.033 0.000 1.074 250 G HN 1.599 nan 8.290 nan 0.000 0.511 251 G N -2.329 106.451 108.800 -0.032 0.000 2.402 251 G HA2 0.529 4.490 3.960 0.001 0.000 0.666 251 G HA3 0.529 4.490 3.960 0.001 0.000 0.666 251 G C 0.605 175.488 174.900 -0.029 0.000 1.402 251 G CA 0.696 45.773 45.100 -0.038 0.000 0.920 251 G HN 1.752 nan 8.290 nan 0.000 0.651 252 G N -0.661 108.126 108.800 -0.020 0.000 2.695 252 G HA2 0.470 4.430 3.960 0.001 0.000 0.205 252 G HA3 0.470 4.430 3.960 0.001 0.000 0.205 252 G C 0.116 175.006 174.900 -0.016 0.000 1.068 252 G CA 0.377 45.469 45.100 -0.013 0.000 0.842 252 G HN 0.645 nan 8.290 nan 0.000 0.628 253 E N 0.450 120.639 120.200 -0.018 0.000 2.175 253 E HA 0.567 4.918 4.350 0.001 0.000 0.278 253 E C -0.795 175.790 176.600 -0.024 0.000 0.969 253 E CA -0.381 56.010 56.400 -0.016 0.000 0.796 253 E CB 2.720 32.415 29.700 -0.008 0.000 1.104 253 E HN -0.059 nan 8.360 nan 0.000 0.395 254 V N 5.063 124.967 119.914 -0.017 0.000 2.313 254 V HA 0.295 4.416 4.120 0.001 0.000 0.278 254 V C -2.075 174.023 176.094 0.006 0.000 1.017 254 V CA -1.629 60.663 62.300 -0.013 0.000 0.823 254 V CB 1.207 33.029 31.823 -0.002 0.000 1.010 254 V HN 0.619 nan 8.190 nan 0.000 0.443 255 P HA 0.345 nan 4.420 nan 0.000 0.220 255 P C 0.117 177.455 177.300 0.063 0.000 1.806 255 P CA -0.012 63.109 63.100 0.036 0.000 0.976 255 P CB 0.211 31.936 31.700 0.042 0.000 1.952 256 A N 1.100 123.962 122.820 0.070 0.000 2.407 256 A HA 0.351 4.672 4.320 0.001 0.000 0.248 256 A C 1.541 179.202 177.584 0.129 0.000 1.082 256 A CA 0.149 52.262 52.037 0.126 0.000 0.785 256 A CB 0.162 19.260 19.000 0.162 0.000 1.020 256 A HN 0.411 nan 8.150 nan 0.000 0.489 257 T N -0.595 114.074 114.554 0.191 0.000 2.824 257 T HA 0.199 4.550 4.350 0.001 0.000 0.238 257 T C 1.067 175.832 174.700 0.108 0.000 1.067 257 T CA 1.529 63.751 62.100 0.203 0.000 1.286 257 T CB -0.385 68.696 68.868 0.355 0.000 0.980 257 T HN 1.652 nan 8.240 nan 0.000 0.414 258 V N -1.369 118.655 119.914 0.184 0.000 4.419 258 V HA -0.070 4.051 4.120 0.001 0.000 0.981 258 V C 1.109 177.258 176.094 0.092 0.000 2.815 258 V CA 0.152 62.523 62.300 0.117 0.000 4.527 258 V CB -1.394 30.328 31.823 -0.169 0.000 0.832 258 V HN 0.578 nan 8.190 nan 0.000 0.942 259 Y N 1.264 121.663 120.300 0.165 0.000 2.242 259 Y HA 0.007 4.557 4.550 0.001 0.000 0.291 259 Y C -0.056 175.887 175.900 0.072 0.000 1.137 259 Y CA 2.404 60.565 58.100 0.103 0.000 1.181 259 Y CB -1.601 36.899 38.460 0.067 0.000 0.989 259 Y HN 0.409 nan 8.280 nan 0.000 0.527 260 P HA -0.150 nan 4.420 nan 0.000 0.218 260 P C 1.063 178.274 177.300 -0.149 0.000 1.149 260 P CA 1.589 64.660 63.100 -0.048 0.000 0.817 260 P CB -0.178 31.403 31.700 -0.199 0.000 0.785 261 F N -1.146 118.806 119.950 0.003 0.000 2.098 261 F HA -0.048 4.479 4.527 0.001 0.000 0.294 261 F C 2.306 178.083 175.800 -0.038 0.000 1.107 261 F CA 1.171 59.150 58.000 -0.035 0.000 1.234 261 F CB -1.034 37.940 39.000 -0.045 0.000 1.002 261 F HN -0.209 nan 8.300 nan 0.000 0.472 262 I N -0.549 120.125 120.570 0.173 0.000 2.277 262 I HA -0.212 3.959 4.170 0.001 0.000 0.243 262 I C 2.063 178.239 176.117 0.099 0.000 1.094 262 I CA 1.199 62.556 61.300 0.095 0.000 1.393 262 I CB -0.408 37.618 38.000 0.043 0.000 1.078 262 I HN 0.081 nan 8.210 nan 0.000 0.417 263 L N -0.168 121.132 121.223 0.129 0.000 2.202 263 L HA 0.035 4.376 4.340 0.001 0.000 0.205 263 L C 2.158 179.138 176.870 0.183 0.000 1.083 263 L CA 0.916 55.848 54.840 0.154 0.000 0.790 263 L CB -0.186 41.978 42.059 0.175 0.000 0.942 263 L HN 0.082 nan 8.230 nan 0.000 0.452 264 R N -0.219 120.344 120.500 0.105 0.000 2.397 264 R HA 0.209 4.550 4.340 0.001 0.000 0.241 264 R C 0.799 176.911 176.300 -0.312 0.000 0.914 264 R CA 0.521 56.668 56.100 0.078 0.000 1.071 264 R CB 0.755 31.101 30.300 0.076 0.000 1.116 264 R HN 0.321 nan 8.270 nan 0.000 0.524 265 G N 2.299 110.945 108.800 -0.257 0.000 2.305 265 G HA2 -0.272 3.689 3.960 0.001 0.000 0.287 265 G HA3 -0.272 3.689 3.960 0.001 0.000 0.287 265 G C 0.314 175.034 174.900 -0.301 0.000 1.036 265 G CA 0.619 45.518 45.100 -0.335 0.000 0.887 265 G HN 0.278 nan 8.290 nan 0.000 0.505 266 V N -1.886 117.868 119.914 -0.268 0.000 2.953 266 V HA 0.901 5.022 4.120 0.001 0.000 0.304 266 V C 0.432 176.417 176.094 -0.182 0.000 1.073 266 V CA 0.021 62.151 62.300 -0.283 0.000 1.064 266 V CB 1.912 33.500 31.823 -0.393 0.000 1.047 266 V HN 1.511 nan 8.190 nan 0.000 0.478 267 S N 4.238 119.879 115.700 -0.099 0.000 2.707 267 S HA 0.627 5.098 4.470 0.001 0.000 0.303 267 S C -0.977 173.674 174.600 0.084 0.000 1.132 267 S CA -0.653 57.589 58.200 0.069 0.000 1.046 267 S CB 1.228 64.447 63.200 0.032 0.000 1.004 267 S HN 1.127 nan 8.310 nan 0.000 0.483 268 L N 4.343 125.729 121.223 0.271 0.000 2.278 268 L HA 0.529 4.870 4.340 0.001 0.000 0.287 268 L C -1.025 175.897 176.870 0.087 0.000 1.072 268 L CA -0.347 54.603 54.840 0.183 0.000 0.819 268 L CB 0.219 42.470 42.059 0.320 0.000 1.176 268 L HN 0.754 nan 8.230 nan 0.000 0.435 269 L N 5.289 126.529 121.223 0.028 0.000 2.296 269 L HA 0.579 4.920 4.340 0.001 0.000 0.286 269 L C 0.693 177.555 176.870 -0.014 0.000 1.023 269 L CA -0.652 54.188 54.840 -0.000 0.000 0.812 269 L CB 1.490 43.535 42.059 -0.023 0.000 1.223 269 L HN 0.709 nan 8.230 nan 0.000 0.421 270 G N 4.627 113.420 108.800 -0.012 0.000 2.339 270 G HA2 0.539 4.499 3.960 0.001 0.000 0.287 270 G HA3 0.539 4.499 3.960 0.001 0.000 0.287 270 G C -0.340 174.545 174.900 -0.026 0.000 1.163 270 G CA -0.372 44.717 45.100 -0.018 0.000 0.872 270 G HN 0.330 nan 8.290 nan 0.000 0.464 271 I N 2.453 123.001 120.570 -0.037 0.000 2.355 271 I HA 0.280 4.451 4.170 0.001 0.000 0.288 271 I C -0.883 175.216 176.117 -0.031 0.000 0.999 271 I CA -1.029 60.241 61.300 -0.050 0.000 1.163 271 I CB 1.472 39.422 38.000 -0.085 0.000 1.316 271 I HN 0.384 nan 8.210 nan 0.000 0.454 272 D N 3.364 123.756 120.400 -0.014 0.000 2.425 272 D HA 0.306 4.947 4.640 0.001 0.000 0.240 272 D C 0.950 177.270 176.300 0.034 0.000 1.080 272 D CA -0.292 53.714 54.000 0.010 0.000 0.836 272 D CB 1.534 42.352 40.800 0.030 0.000 1.125 272 D HN 0.490 nan 8.370 nan 0.000 0.525 273 S N 1.626 117.356 115.700 0.050 0.000 2.478 273 S HA -0.043 4.428 4.470 0.001 0.000 0.222 273 S C 1.729 176.287 174.600 -0.070 0.000 1.008 273 S CA 0.284 58.588 58.200 0.173 0.000 0.928 273 S CB -0.099 63.239 63.200 0.231 0.000 0.781 273 S HN 0.321 nan 8.310 nan 0.000 0.518 274 V N -0.148 119.658 119.914 -0.180 0.000 2.270 274 V HA -0.047 4.074 4.120 0.001 0.000 0.245 274 V C 1.153 176.727 176.094 -0.867 0.000 1.043 274 V CA 1.333 63.350 62.300 -0.472 0.000 1.014 274 V CB -0.923 30.693 31.823 -0.345 0.000 0.645 274 V HN 0.594 nan 8.190 nan 0.000 0.447 275 Y N -0.810 119.279 120.300 -0.353 0.000 2.722 275 Y HA 0.431 4.981 4.550 0.001 0.000 0.314 275 Y C 0.606 176.378 175.900 -0.213 0.000 1.008 275 Y CA -1.014 56.861 58.100 -0.376 0.000 1.294 275 Y CB 0.610 38.970 38.460 -0.166 0.000 1.231 275 Y HN 0.189 nan 8.280 nan 0.000 0.558 276 C N 3.402 122.626 119.300 -0.126 0.000 2.632 276 C HA 0.324 4.784 4.460 0.001 0.000 0.415 276 C C -1.515 173.547 174.990 0.120 0.000 1.332 276 C CA -1.670 57.383 59.018 0.058 0.000 1.874 276 C CB -0.190 27.673 27.740 0.205 0.000 2.596 276 C HN 0.389 nan 8.230 nan 0.000 0.590 280 V N 1.329 121.313 119.914 0.117 0.000 2.407 280 V HA 0.019 4.140 4.120 0.001 0.000 0.245 280 V C 2.833 178.991 176.094 0.108 0.000 1.041 280 V CA 1.875 64.222 62.300 0.079 0.000 1.040 280 V CB -0.666 31.209 31.823 0.088 0.000 0.671 280 V HN 0.160 nan 8.190 nan 0.000 0.455 281 R N 0.551 121.197 120.500 0.243 0.000 2.083 281 R HA -0.175 4.165 4.340 0.001 0.000 0.237 281 R C 2.304 178.875 176.300 0.451 0.000 1.137 281 R CA 1.806 58.164 56.100 0.430 0.000 0.951 281 R CB -0.471 30.039 30.300 0.349 0.000 0.851 281 R HN 0.480 nan 8.270 nan 0.000 0.434 282 A N 0.432 123.430 122.820 0.296 0.000 1.930 282 A HA -0.060 4.261 4.320 0.001 0.000 0.217 282 A C 2.288 179.994 177.584 0.204 0.000 1.175 282 A CA 1.575 53.765 52.037 0.255 0.000 0.627 282 A CB -0.629 18.466 19.000 0.158 0.000 0.815 282 A HN 0.538 nan 8.150 nan 0.000 0.443 283 A N -0.720 122.166 122.820 0.111 0.000 1.969 283 A HA 0.093 4.413 4.320 0.001 0.000 0.218 283 A C 2.178 179.727 177.584 -0.058 0.000 1.169 283 A CA 1.552 53.606 52.037 0.027 0.000 0.635 283 A CB -0.664 18.331 19.000 -0.008 0.000 0.810 283 A HN 0.329 nan 8.150 nan 0.000 0.445 284 V N -2.247 117.597 119.914 -0.117 0.000 2.358 284 V HA -0.251 3.870 4.120 0.001 0.000 0.246 284 V C 2.190 178.201 176.094 -0.139 0.000 1.047 284 V CA 1.617 63.761 62.300 -0.260 0.000 1.035 284 V CB -0.944 30.633 31.823 -0.411 0.000 0.658 284 V HN 0.803 nan 8.190 nan 0.000 0.452 285 W N 0.476 121.797 121.300 0.036 0.000 2.392 285 W HA -0.113 4.547 4.660 0.001 0.000 0.279 285 W C 2.462 178.980 176.519 -0.003 0.000 1.225 285 W CA 1.270 58.634 57.345 0.032 0.000 1.233 285 W CB -0.082 29.419 29.460 0.069 0.000 1.122 285 W HN 0.280 nan 8.180 nan 0.000 0.561 286 E N -0.332 119.989 120.200 0.202 0.000 2.152 286 E HA -0.075 4.276 4.350 0.001 0.000 0.192 286 E C 1.267 177.906 176.600 0.064 0.000 0.983 286 E CA 0.550 57.023 56.400 0.122 0.000 0.818 286 E CB -0.019 29.737 29.700 0.093 0.000 0.758 286 E HN 0.199 nan 8.360 nan 0.000 0.467 290 S N 1.446 117.185 115.700 0.065 0.000 3.952 290 S HA 0.257 4.728 4.470 0.001 0.000 0.211 290 S C 1.222 175.845 174.600 0.039 0.000 1.098 290 S CA 0.820 59.050 58.200 0.051 0.000 0.954 290 S CB -0.574 62.653 63.200 0.045 0.000 1.222 290 S HN 0.187 nan 8.310 nan 0.000 0.585 291 D N 1.480 121.897 120.400 0.030 0.000 2.117 291 D HA 0.074 4.715 4.640 0.001 0.000 0.198 291 D C 1.469 177.781 176.300 0.021 0.000 0.982 291 D CA 1.220 55.234 54.000 0.024 0.000 0.828 291 D CB -0.218 40.597 40.800 0.026 0.000 0.967 291 D HN 0.470 nan 8.370 nan 0.000 0.464 292 L N -0.513 120.714 121.223 0.007 0.000 2.766 292 L HA 0.218 4.559 4.340 0.001 0.000 0.242 292 L C 0.635 177.517 176.870 0.020 0.000 1.136 292 L CA -0.330 54.508 54.840 -0.004 0.000 0.933 292 L CB 0.160 42.184 42.059 -0.059 0.000 1.241 292 L HN -0.118 nan 8.230 nan 0.000 0.522 293 K N 3.420 123.854 120.400 0.058 0.000 2.363 293 K HA 0.178 4.499 4.320 0.001 0.000 0.289 293 K C -2.257 174.406 176.600 0.104 0.000 1.063 293 K CA -1.574 54.797 56.287 0.139 0.000 0.967 293 K CB 0.791 33.381 32.500 0.151 0.000 0.987 293 K HN -0.129 nan 8.250 nan 0.000 0.473 294 P HA 0.149 nan 4.420 nan 0.000 0.276 294 P C -0.569 176.754 177.300 0.039 0.000 1.252 294 P CA -0.272 62.865 63.100 0.061 0.000 0.802 294 P CB 0.825 32.559 31.700 0.056 0.000 1.035 295 D N -0.240 120.171 120.400 0.019 0.000 2.264 295 D HA -0.128 4.513 4.640 0.001 0.000 0.208 295 D C 1.757 178.055 176.300 -0.004 0.000 0.966 295 D CA 1.521 55.526 54.000 0.008 0.000 0.864 295 D CB 0.005 40.807 40.800 0.003 0.000 0.933 295 D HN 0.359 nan 8.370 nan 0.000 0.499 296 Q N -0.078 119.716 119.800 -0.011 0.000 1.822 296 Q HA 0.121 4.462 4.340 0.001 0.000 0.251 296 Q C 1.831 177.810 176.000 -0.035 0.000 0.969 296 Q CA 0.580 56.366 55.803 -0.027 0.000 0.875 296 Q CB -0.279 28.432 28.738 -0.045 0.000 0.917 296 Q HN 0.193 nan 8.270 nan 0.000 0.428 297 L N -1.760 119.436 121.223 -0.044 0.000 3.437 297 L HA -0.409 3.931 4.340 0.001 0.000 0.069 297 L C 1.207 178.014 176.870 -0.107 0.000 4.438 297 L CA 1.804 56.580 54.840 -0.106 0.000 0.479 297 L CB -1.179 40.801 42.059 -0.132 0.000 3.549 297 L HN 0.378 nan 8.230 nan 0.000 0.729 298 L N 0.183 121.362 121.223 -0.073 0.000 2.610 298 L HA -0.043 4.298 4.340 0.001 0.000 0.232 298 L C 2.187 179.051 176.870 -0.011 0.000 1.149 298 L CA 1.128 55.939 54.840 -0.048 0.000 0.872 298 L CB -0.544 41.493 42.059 -0.036 0.000 0.992 298 L HN 0.721 nan 8.230 nan 0.000 0.447 299 T N -2.238 112.311 114.554 -0.007 0.000 3.014 299 T HA -0.059 4.291 4.350 0.001 0.000 0.263 299 T C 1.667 176.420 174.700 0.088 0.000 1.078 299 T CA 0.575 62.693 62.100 0.029 0.000 1.135 299 T CB -0.401 68.461 68.868 -0.009 0.000 0.895 299 T HN 0.375 nan 8.240 nan 0.000 0.480 300 I N 0.575 121.177 120.570 0.053 0.000 3.176 300 I HA 0.239 4.410 4.170 0.001 0.000 0.275 300 I C 0.224 176.401 176.117 0.099 0.000 1.298 300 I CA -0.285 61.081 61.300 0.111 0.000 1.445 300 I CB -0.813 37.222 38.000 0.058 0.000 1.075 300 I HN -0.079 nan 8.210 nan 0.000 0.482 301 V N 2.940 122.890 119.914 0.060 0.000 2.446 301 V HA 0.017 4.138 4.120 0.001 0.000 0.276 301 V C 0.990 177.117 176.094 0.054 0.000 1.030 301 V CA 0.432 62.760 62.300 0.046 0.000 1.033 301 V CB 0.521 32.359 31.823 0.026 0.000 0.993 301 V HN 0.343 nan 8.190 nan 0.000 0.477 302 D N 3.713 124.139 120.400 0.043 0.000 2.269 302 D HA 0.062 4.703 4.640 0.001 0.000 0.220 302 D C 0.784 177.095 176.300 0.018 0.000 0.962 302 D CA 0.912 54.926 54.000 0.022 0.000 0.884 302 D CB 0.509 41.313 40.800 0.007 0.000 1.023 302 D HN 0.371 nan 8.370 nan 0.000 0.484 303 R N 0.556 121.071 120.500 0.025 0.000 2.621 303 R HA 0.289 4.630 4.340 0.001 0.000 0.284 303 R C -1.059 175.260 176.300 0.032 0.000 0.998 303 R CA -0.469 55.645 56.100 0.023 0.000 0.895 303 R CB 1.594 31.904 30.300 0.017 0.000 1.195 303 R HN -0.019 nan 8.270 nan 0.000 0.450 304 E N 1.442 121.661 120.200 0.031 0.000 2.122 304 E HA 0.165 4.516 4.350 0.001 0.000 0.288 304 E C 0.011 176.626 176.600 0.025 0.000 1.260 304 E CA -0.209 56.215 56.400 0.040 0.000 1.344 304 E CB 0.499 30.225 29.700 0.043 0.000 1.337 304 E HN 0.139 nan 8.360 nan 0.000 0.484 305 V N 1.245 121.173 119.914 0.024 0.000 2.843 305 V HA 0.053 4.174 4.120 0.001 0.000 0.305 305 V C 0.691 176.785 176.094 -0.001 0.000 1.065 305 V CA 0.065 62.372 62.300 0.012 0.000 1.116 305 V CB 1.623 33.455 31.823 0.016 0.000 0.968 305 V HN 0.466 nan 8.190 nan 0.000 0.487 306 S N 2.325 118.020 115.700 -0.009 0.000 2.722 306 S HA 0.362 4.833 4.470 0.001 0.000 0.292 306 S C 0.742 175.334 174.600 -0.014 0.000 1.135 306 S CA -0.712 57.475 58.200 -0.022 0.000 1.003 306 S CB 1.247 64.433 63.200 -0.024 0.000 1.067 306 S HN 0.627 nan 8.310 nan 0.000 0.546 307 L N 2.112 123.324 121.223 -0.018 0.000 2.187 307 L HA -0.004 4.336 4.340 0.001 0.000 0.213 307 L C 2.106 178.978 176.870 0.003 0.000 1.100 307 L CA 1.898 56.736 54.840 -0.003 0.000 0.765 307 L CB -0.594 41.466 42.059 0.001 0.000 0.904 307 L HN 0.689 nan 8.230 nan 0.000 0.437 308 E N -0.280 119.918 120.200 -0.002 0.000 2.216 308 E HA -0.131 4.220 4.350 0.001 0.000 0.192 308 E C 1.600 178.196 176.600 -0.006 0.000 0.988 308 E CA 0.822 57.219 56.400 -0.005 0.000 0.834 308 E CB 0.091 29.787 29.700 -0.007 0.000 0.772 308 E HN 0.685 nan 8.360 nan 0.000 0.479 309 E N 0.071 120.269 120.200 -0.004 0.000 2.479 309 E HA -0.014 4.337 4.350 0.001 0.000 0.193 309 E C 1.640 178.242 176.600 0.003 0.000 1.049 309 E CA 0.428 56.827 56.400 -0.002 0.000 0.870 309 E CB 0.241 29.940 29.700 -0.001 0.000 0.944 309 E HN 0.205 nan 8.360 nan 0.000 0.492 310 T N -0.942 113.615 114.554 0.006 0.000 2.857 310 T HA -0.039 4.312 4.350 0.001 0.000 0.266 310 T C -0.939 173.768 174.700 0.013 0.000 1.048 310 T CA 0.370 62.478 62.100 0.012 0.000 1.139 310 T CB -1.280 67.598 68.868 0.017 0.000 0.874 310 T HN 0.013 nan 8.240 nan 0.000 0.455 311 P HA 0.061 nan 4.420 nan 0.000 0.219 311 P C 1.749 179.053 177.300 0.006 0.000 1.146 311 P CA 1.260 64.366 63.100 0.010 0.000 0.808 311 P CB -0.591 31.108 31.700 -0.001 0.000 0.779 312 G N -0.556 108.245 108.800 0.002 0.000 2.539 312 G HA2 0.013 3.974 3.960 0.001 0.000 0.215 312 G HA3 0.013 3.974 3.960 0.001 0.000 0.215 312 G C 1.483 176.386 174.900 0.006 0.000 1.141 312 G CA 0.613 45.715 45.100 0.002 0.000 0.806 312 G HN 0.300 nan 8.290 nan 0.000 0.533 313 A N 0.295 123.121 122.820 0.009 0.000 2.123 313 A HA 0.351 4.672 4.320 0.001 0.000 0.214 313 A C 2.212 179.806 177.584 0.016 0.000 1.152 313 A CA 0.303 52.349 52.037 0.013 0.000 0.728 313 A CB -0.181 18.829 19.000 0.016 0.000 0.814 313 A HN 0.314 nan 8.150 nan 0.000 0.464 314 L N 0.061 121.291 121.223 0.012 0.000 2.141 314 L HA -0.138 4.202 4.340 0.001 0.000 0.209 314 L C 2.508 179.376 176.870 -0.004 0.000 1.094 314 L CA 1.570 56.414 54.840 0.007 0.000 0.763 314 L CB -0.115 41.949 42.059 0.008 0.000 0.908 314 L HN 0.473 nan 8.230 nan 0.000 0.437 315 K N -1.607 118.793 120.400 0.000 0.000 2.367 315 K HA 0.011 4.331 4.320 0.001 0.000 0.194 315 K C 0.670 177.275 176.600 0.009 0.000 1.027 315 K CA 0.377 56.662 56.287 -0.003 0.000 1.075 315 K CB 0.092 32.590 32.500 -0.002 0.000 0.845 315 K HN 0.143 nan 8.250 nan 0.000 0.529 316 D N 2.425 122.834 120.400 0.015 0.000 2.097 316 D HA -0.028 4.613 4.640 0.001 0.000 0.197 316 D C 1.160 177.484 176.300 0.040 0.000 0.984 316 D CA 0.812 54.825 54.000 0.022 0.000 0.826 316 D CB -0.224 40.587 40.800 0.018 0.000 0.973 316 D HN 0.428 nan 8.370 nan 0.000 0.460 317 I N -0.888 119.713 120.570 0.052 0.000 2.634 317 I HA 0.120 4.291 4.170 0.001 0.000 0.284 317 I C 0.790 176.958 176.117 0.085 0.000 1.124 317 I CA -0.566 60.794 61.300 0.100 0.000 1.417 317 I CB 0.776 38.847 38.000 0.117 0.000 1.396 317 I HN -0.113 nan 8.210 nan 0.000 0.571 318 L N 2.771 124.111 121.223 0.195 0.000 4.447 318 L HA -0.198 4.143 4.340 0.001 0.000 0.400 318 L C 0.354 177.288 176.870 0.106 0.000 1.110 318 L CA 1.202 56.134 54.840 0.153 0.000 1.010 318 L CB -1.133 40.860 42.059 -0.110 0.000 2.154 318 L HN 0.981 nan 8.230 nan 0.000 0.685 319 Q N -0.583 119.277 119.800 0.099 0.000 1.859 319 Q HA 0.244 4.585 4.340 0.001 0.000 0.180 319 Q C 0.343 176.372 176.000 0.048 0.000 0.765 319 Q CA 0.516 56.355 55.803 0.060 0.000 0.888 319 Q CB 0.553 29.313 28.738 0.036 0.000 1.230 319 Q HN 0.581 nan 8.270 nan 0.000 0.402 320 N N 1.106 119.841 118.700 0.058 0.000 2.740 320 N HA -0.195 4.546 4.740 0.001 0.000 0.248 320 N C 0.424 175.942 175.510 0.013 0.000 1.062 320 N CA 0.875 53.944 53.050 0.032 0.000 0.704 320 N CB -0.615 37.883 38.487 0.018 0.000 0.968 320 N HN 0.365 nan 8.380 nan 0.000 0.547 321 R N -0.506 120.005 120.500 0.018 0.000 2.282 321 R HA 0.289 4.630 4.340 0.001 0.000 0.195 321 R C 0.456 176.753 176.300 -0.005 0.000 0.909 321 R CA 0.320 56.422 56.100 0.003 0.000 1.039 321 R CB 0.653 30.958 30.300 0.008 0.000 1.015 321 R HN 0.231 nan 8.270 nan 0.000 0.513 322 I N 1.612 122.186 120.570 0.006 0.000 2.330 322 I HA 0.121 4.292 4.170 0.001 0.000 0.289 322 I C -0.165 175.942 176.117 -0.016 0.000 1.001 322 I CA -0.377 60.923 61.300 0.001 0.000 1.193 322 I CB 1.658 39.675 38.000 0.027 0.000 1.345 322 I HN -0.085 nan 8.210 nan 0.000 0.461 323 Q N 6.188 125.951 119.800 -0.061 0.000 2.456 323 Q HA 0.490 4.831 4.340 0.001 0.000 0.234 323 Q C 0.448 176.426 176.000 -0.037 0.000 1.061 323 Q CA 0.325 56.056 55.803 -0.119 0.000 0.896 323 Q CB 0.677 29.229 28.738 -0.309 0.000 1.233 323 Q HN 0.962 nan 8.270 nan 0.000 0.506 324 G N 3.454 112.294 108.800 0.066 0.000 2.952 324 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 324 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 324 G C -0.779 174.170 174.900 0.083 0.000 1.462 324 G CA -0.260 44.920 45.100 0.134 0.000 1.157 324 G HN 0.618 nan 8.290 nan 0.000 0.544 325 R N -1.051 119.492 120.500 0.072 0.000 2.663 325 R HA 0.592 4.933 4.340 0.001 0.000 0.267 325 R C -1.615 174.717 176.300 0.054 0.000 1.038 325 R CA -0.513 55.624 56.100 0.063 0.000 0.886 325 R CB 2.106 32.445 30.300 0.066 0.000 1.249 325 R HN 0.619 nan 8.270 nan 0.000 0.463 326 V N 4.453 124.400 119.914 0.055 0.000 2.581 326 V HA 0.549 4.670 4.120 0.001 0.000 0.303 326 V C -0.118 176.014 176.094 0.063 0.000 1.041 326 V CA -0.606 61.725 62.300 0.051 0.000 0.907 326 V CB 1.842 33.691 31.823 0.044 0.000 0.994 326 V HN 0.546 nan 8.190 nan 0.000 0.442 327 I N 3.996 124.608 120.570 0.069 0.000 2.474 327 I HA 0.525 4.696 4.170 0.001 0.000 0.294 327 I C -0.541 175.630 176.117 0.089 0.000 1.005 327 I CA -0.893 60.467 61.300 0.101 0.000 1.113 327 I CB 2.082 40.161 38.000 0.133 0.000 1.289 327 I HN 0.247 nan 8.210 nan 0.000 0.436 328 V N 5.229 125.194 119.914 0.086 0.000 2.532 328 V HA 0.403 4.524 4.120 0.001 0.000 0.295 328 V C -0.072 175.987 176.094 -0.059 0.000 1.041 328 V CA -0.844 61.469 62.300 0.021 0.000 0.926 328 V CB 1.432 33.260 31.823 0.009 0.000 0.992 328 V HN 0.628 nan 8.190 nan 0.000 0.457 329 K N 4.368 124.676 120.400 -0.153 0.000 2.323 329 K HA 0.775 5.096 4.320 0.001 0.000 0.259 329 K C -1.420 175.009 176.600 -0.285 0.000 0.947 329 K CA -0.483 55.579 56.287 -0.376 0.000 0.819 329 K CB 1.726 34.051 32.500 -0.291 0.000 1.109 329 K HN 0.400 nan 8.250 nan 0.000 0.429 330 L N 0.000 121.009 121.223 -0.357 0.000 2.949 330 L HA 0.000 4.341 4.340 0.001 0.000 0.249 330 L CA 0.000 54.710 54.840 -0.217 0.000 0.813 330 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502