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 1d6h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSEIRKAQR AEGPATILAI GTANPANCVE QSTYPDFYFK ITNSEHKTEL DATA SEQUENCE KEKFQRMCDK SMIKRRYMYL TEEILKENPN VCEYMAPSLD ARQDMVVVEV DATA SEQUENCE PRLGKEAAVK AIKEWGQPKS KITHLIVCTT SGVDMPGADY QLTKLLGLRP DATA SEQUENCE YVKRYMMYQQ GXFAGGTVLR LAKDLAENNK GARVLVVCSE VTAVTFRGPS DATA SEQUENCE DTHLDSLVGQ ALFGDGAAAL IVGSDPVPEI EKPIFEMVWT AQTIAPDSEG DATA SEQUENCE AIDGHLREAG LTFHLLKDVP GIVSKNITKA LVEAFEPLGI SDYNSIFWIA DATA SEQUENCE HPGGPAILDQ VEQKLALKPE KMNATREVLS EYGAMSSACV LFILDEMRKK DATA SEQUENCE STQNGLKTTG EGLEWGVLFG FGPGLTIETV VLRSVAI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.004 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 V N 3.810 123.727 119.914 0.004 0.000 2.407 4 V HA -0.128 3.992 4.120 0.001 0.000 0.248 4 V C 2.724 178.821 176.094 0.006 0.000 1.055 4 V CA 2.578 64.881 62.300 0.005 0.000 1.049 4 V CB -0.930 30.896 31.823 0.005 0.000 0.662 4 V HN 0.768 nan 8.190 nan 0.000 0.455 5 S N -0.102 115.601 115.700 0.005 0.000 2.402 5 S HA -0.226 4.245 4.470 0.001 0.000 0.229 5 S C 1.794 176.397 174.600 0.006 0.000 1.021 5 S CA 1.594 59.797 58.200 0.006 0.000 0.974 5 S CB -0.440 62.763 63.200 0.005 0.000 0.800 5 S HN 0.719 nan 8.310 nan 0.000 0.484 6 E N 0.943 121.147 120.200 0.006 0.000 2.106 6 E HA 0.002 4.352 4.350 0.001 0.000 0.192 6 E C 2.023 178.628 176.600 0.007 0.000 0.984 6 E CA 1.239 57.642 56.400 0.006 0.000 0.806 6 E CB -0.315 29.388 29.700 0.005 0.000 0.750 6 E HN 0.587 nan 8.360 nan 0.000 0.458 7 I N 0.685 121.259 120.570 0.007 0.000 2.179 7 I HA -0.261 3.910 4.170 0.001 0.000 0.242 7 I C 2.631 178.754 176.117 0.011 0.000 1.088 7 I CA 0.875 62.180 61.300 0.008 0.000 1.357 7 I CB -0.110 37.894 38.000 0.008 0.000 1.051 7 I HN -0.010 nan 8.210 nan 0.000 0.409 8 R N 1.635 122.141 120.500 0.010 0.000 2.091 8 R HA -0.160 4.181 4.340 0.001 0.000 0.238 8 R C 2.139 178.446 176.300 0.011 0.000 1.136 8 R CA 1.660 57.767 56.100 0.011 0.000 0.959 8 R CB -0.271 30.035 30.300 0.009 0.000 0.856 8 R HN 0.265 nan 8.270 nan 0.000 0.437 9 K N -0.693 119.713 120.400 0.009 0.000 2.097 9 K HA -0.025 4.295 4.320 0.001 0.000 0.205 9 K C 1.927 178.533 176.600 0.011 0.000 1.050 9 K CA 1.343 57.636 56.287 0.010 0.000 0.938 9 K CB -0.120 32.385 32.500 0.008 0.000 0.718 9 K HN 0.234 nan 8.250 nan 0.000 0.442 10 A N 1.166 123.992 122.820 0.011 0.000 2.119 10 A HA -0.127 4.193 4.320 0.001 0.000 0.216 10 A C 1.995 179.589 177.584 0.017 0.000 1.152 10 A CA 0.846 52.891 52.037 0.013 0.000 0.708 10 A CB -0.181 18.825 19.000 0.011 0.000 0.805 10 A HN 0.303 nan 8.150 nan 0.000 0.460 11 Q N -0.007 119.804 119.800 0.018 0.000 2.269 11 Q HA -0.032 4.308 4.340 0.001 0.000 0.201 11 Q C 0.959 176.974 176.000 0.025 0.000 0.946 11 Q CA 0.117 55.935 55.803 0.024 0.000 0.877 11 Q CB 0.076 28.829 28.738 0.025 0.000 0.963 11 Q HN 0.778 nan 8.270 nan 0.000 0.472 12 R N -0.320 120.191 120.500 0.018 0.000 2.457 12 R HA 0.627 4.967 4.340 0.001 0.000 0.284 12 R C -0.537 175.770 176.300 0.012 0.000 1.024 12 R CA -0.099 56.009 56.100 0.013 0.000 1.025 12 R CB 1.018 31.323 30.300 0.008 0.000 1.063 12 R HN -0.037 nan 8.270 nan 0.000 0.493 13 A N 1.701 124.525 122.820 0.006 0.000 2.267 13 A HA 0.148 4.469 4.320 0.001 0.000 0.271 13 A C 0.579 178.167 177.584 0.007 0.000 1.131 13 A CA -0.311 51.730 52.037 0.007 0.000 0.818 13 A CB 0.321 19.320 19.000 -0.002 0.000 1.118 13 A HN 0.994 nan 8.150 nan 0.000 0.501 14 E N -0.136 120.069 120.200 0.009 0.000 2.279 14 E HA 0.231 4.582 4.350 0.001 0.000 0.199 14 E C 1.119 177.726 176.600 0.012 0.000 0.893 14 E CA 0.314 56.721 56.400 0.011 0.000 0.978 14 E CB -0.284 29.424 29.700 0.013 0.000 0.964 14 E HN 0.646 nan 8.360 nan 0.000 0.486 15 G N 2.571 111.379 108.800 0.012 0.000 2.557 15 G HA2 0.337 4.297 3.960 0.001 0.000 0.292 15 G HA3 0.337 4.297 3.960 0.001 0.000 0.292 15 G C -2.430 172.478 174.900 0.013 0.000 1.237 15 G CA -1.220 43.890 45.100 0.016 0.000 0.978 15 G HN -0.046 nan 8.290 nan 0.000 0.498 16 P HA 0.262 nan 4.420 nan 0.000 0.271 16 P C -0.001 177.304 177.300 0.009 0.000 1.216 16 P CA -0.042 63.072 63.100 0.023 0.000 0.771 16 P CB 0.789 32.517 31.700 0.046 0.000 0.864 17 A N 3.716 126.531 122.820 -0.008 0.000 2.567 17 A HA 0.266 4.586 4.320 0.001 0.000 0.240 17 A C 0.413 177.995 177.584 -0.002 0.000 1.053 17 A CA 0.735 52.756 52.037 -0.026 0.000 0.755 17 A CB -0.763 18.204 19.000 -0.055 0.000 0.978 17 A HN 0.538 nan 8.150 nan 0.000 0.507 18 T N 3.250 117.799 114.554 -0.009 0.000 2.841 18 T HA 0.476 4.827 4.350 0.001 0.000 0.283 18 T C 0.037 174.734 174.700 -0.005 0.000 1.000 18 T CA -0.239 61.869 62.100 0.013 0.000 0.977 18 T CB 0.986 69.862 68.868 0.012 0.000 0.979 18 T HN 0.466 nan 8.240 nan 0.000 0.446 19 I N 3.724 124.315 120.570 0.034 0.000 2.436 19 I HA 0.152 4.322 4.170 0.001 0.000 0.289 19 I C 0.697 176.811 176.117 -0.005 0.000 1.083 19 I CA 0.071 61.384 61.300 0.022 0.000 1.372 19 I CB 0.592 38.666 38.000 0.124 0.000 1.408 19 I HN 0.560 nan 8.210 nan 0.000 0.516 20 L N 6.666 127.861 121.223 -0.048 0.000 2.731 20 L HA 0.508 4.849 4.340 0.001 0.000 0.240 20 L C 0.459 177.334 176.870 0.008 0.000 1.120 20 L CA 0.012 54.845 54.840 -0.012 0.000 0.913 20 L CB 0.269 42.334 42.059 0.010 0.000 1.213 20 L HN 0.718 nan 8.230 nan 0.000 0.515 21 A N 0.658 123.454 122.820 -0.040 0.000 2.594 21 A HA 0.760 5.080 4.320 0.001 0.000 0.296 21 A C -1.475 176.081 177.584 -0.047 0.000 1.056 21 A CA -0.339 51.688 52.037 -0.017 0.000 0.693 21 A CB 1.293 20.311 19.000 0.030 0.000 1.278 21 A HN 0.032 nan 8.150 nan 0.000 0.408 22 I N 0.866 121.410 120.570 -0.043 0.000 2.569 22 I HA 0.682 4.852 4.170 0.001 0.000 0.290 22 I C 0.315 176.374 176.117 -0.098 0.000 1.088 22 I CA -0.607 60.652 61.300 -0.069 0.000 1.047 22 I CB 2.632 40.604 38.000 -0.047 0.000 1.237 22 I HN 0.906 nan 8.210 nan 0.000 0.421 23 G N 2.588 111.306 108.800 -0.137 0.000 2.667 23 G HA2 0.756 4.716 3.960 0.001 0.000 0.298 23 G HA3 0.756 4.716 3.960 0.001 0.000 0.298 23 G C -1.016 173.727 174.900 -0.263 0.000 1.377 23 G CA -0.519 44.484 45.100 -0.162 0.000 0.964 23 G HN 0.594 nan 8.290 nan 0.000 0.493 24 T N -1.892 112.454 114.554 -0.347 0.000 2.906 24 T HA 0.895 5.245 4.350 0.001 0.000 0.295 24 T C -0.271 174.272 174.700 -0.261 0.000 1.075 24 T CA -0.340 61.440 62.100 -0.532 0.000 1.005 24 T CB 2.134 70.196 68.868 -1.344 0.000 1.136 24 T HN 1.833 nan 8.240 nan 0.000 0.498 25 A N 1.506 124.255 122.820 -0.118 0.000 2.566 25 A HA 0.901 5.221 4.320 0.001 0.000 0.292 25 A C -1.311 176.326 177.584 0.089 0.000 1.112 25 A CA -1.124 50.902 52.037 -0.017 0.000 0.707 25 A CB 1.425 20.419 19.000 -0.010 0.000 1.302 25 A HN 0.930 nan 8.150 nan 0.000 0.409 26 N N -0.004 118.722 118.700 0.044 0.000 2.396 26 N HA 0.638 5.379 4.740 0.001 0.000 0.275 26 N C -3.161 172.383 175.510 0.057 0.000 1.218 26 N CA -1.113 51.971 53.050 0.058 0.000 0.812 26 N CB 2.032 40.476 38.487 -0.072 0.000 1.592 26 N HN 0.383 nan 8.380 nan 0.000 0.480 27 P HA 0.082 nan 4.420 nan 0.000 0.268 27 P C -0.065 177.333 177.300 0.164 0.000 1.208 27 P CA -0.176 63.023 63.100 0.165 0.000 0.777 27 P CB 0.578 32.412 31.700 0.225 0.000 0.875 28 A N 2.054 124.950 122.820 0.127 0.000 2.119 28 A HA -0.102 4.218 4.320 0.001 0.000 0.217 28 A C 1.100 178.791 177.584 0.178 0.000 1.153 28 A CA 0.782 52.895 52.037 0.128 0.000 0.692 28 A CB -1.036 18.010 19.000 0.076 0.000 0.799 28 A HN 0.629 nan 8.150 nan 0.000 0.458 29 N N -0.034 118.758 118.700 0.154 0.000 2.405 29 N HA 0.154 4.894 4.740 0.001 0.000 0.260 29 N C -0.813 174.756 175.510 0.097 0.000 1.152 29 N CA -0.170 52.935 53.050 0.093 0.000 0.948 29 N CB 0.207 38.706 38.487 0.020 0.000 1.111 29 N HN 0.203 nan 8.380 nan 0.000 0.485 30 C N 4.932 124.246 119.300 0.023 0.000 2.394 30 C HA 0.488 4.948 4.460 0.001 0.000 0.362 30 C C -0.317 174.529 174.990 -0.240 0.000 1.268 30 C CA -0.512 58.370 59.018 -0.226 0.000 1.828 30 C CB -1.193 26.465 27.740 -0.137 0.000 2.442 30 C HN 0.494 nan 8.230 nan 0.000 0.549 31 V N 7.742 127.468 119.914 -0.313 0.000 2.334 31 V HA 0.329 4.449 4.120 0.001 0.000 0.281 31 V C 0.085 176.038 176.094 -0.234 0.000 1.016 31 V CA -0.446 61.702 62.300 -0.252 0.000 0.832 31 V CB 1.194 32.852 31.823 -0.274 0.000 0.999 31 V HN 0.761 nan 8.190 nan 0.000 0.439 32 E N 2.762 122.878 120.200 -0.140 0.000 2.392 32 E HA 0.036 4.387 4.350 0.001 0.000 0.264 32 E C 0.685 177.249 176.600 -0.060 0.000 1.024 32 E CA 0.075 56.413 56.400 -0.103 0.000 0.903 32 E CB 1.422 31.093 29.700 -0.049 0.000 0.963 32 E HN 0.698 nan 8.360 nan 0.000 0.432 33 Q N 1.994 121.745 119.800 -0.081 0.000 2.212 33 Q HA -0.109 4.232 4.340 0.001 0.000 0.199 33 Q C 1.766 177.778 176.000 0.021 0.000 0.950 33 Q CA 1.539 57.311 55.803 -0.052 0.000 0.863 33 Q CB 0.029 28.700 28.738 -0.111 0.000 0.944 33 Q HN 0.573 nan 8.270 nan 0.000 0.465 34 S N -0.847 114.855 115.700 0.003 0.000 2.370 34 S HA -0.168 4.303 4.470 0.001 0.000 0.226 34 S C 1.876 176.506 174.600 0.051 0.000 1.033 34 S CA 1.549 59.755 58.200 0.009 0.000 1.011 34 S CB -1.065 62.133 63.200 -0.003 0.000 0.852 34 S HN 0.543 nan 8.310 nan 0.000 0.457 35 T N -2.933 111.673 114.554 0.087 0.000 3.122 35 T HA 0.241 4.591 4.350 0.001 0.000 0.250 35 T C 1.170 176.005 174.700 0.225 0.000 1.067 35 T CA -0.181 61.995 62.100 0.127 0.000 0.966 35 T CB -0.524 68.410 68.868 0.109 0.000 1.002 35 T HN 0.402 nan 8.240 nan 0.000 0.542 36 Y N 3.242 123.612 120.300 0.117 0.000 2.263 36 Y HA 0.150 4.700 4.550 0.001 0.000 0.292 36 Y C -1.102 175.061 175.900 0.438 0.000 1.130 36 Y CA 0.433 58.672 58.100 0.233 0.000 1.179 36 Y CB -0.865 37.680 38.460 0.141 0.000 0.998 36 Y HN 0.225 nan 8.280 nan 0.000 0.532 37 P HA -0.117 nan 4.420 nan 0.000 0.218 37 P C 1.111 178.606 177.300 0.325 0.000 1.149 37 P CA 2.012 65.389 63.100 0.462 0.000 0.817 37 P CB 0.123 31.994 31.700 0.285 0.000 0.785 38 D N -1.552 118.972 120.400 0.208 0.000 2.103 38 D HA -0.117 4.523 4.640 0.001 0.000 0.199 38 D C 1.725 178.132 176.300 0.179 0.000 0.978 38 D CA 0.884 54.981 54.000 0.161 0.000 0.829 38 D CB -0.883 39.988 40.800 0.119 0.000 0.981 38 D HN 0.106 nan 8.370 nan 0.000 0.464 39 F N 0.563 120.553 119.950 0.067 0.000 2.069 39 F HA -0.297 4.230 4.527 0.001 0.000 0.298 39 F C 2.396 178.204 175.800 0.014 0.000 1.113 39 F CA 1.391 59.417 58.000 0.043 0.000 1.214 39 F CB -0.400 38.648 39.000 0.081 0.000 0.978 39 F HN -0.042 nan 8.300 nan 0.000 0.474 40 Y N -0.286 119.977 120.300 -0.061 0.000 2.163 40 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 40 Y C 1.960 177.763 175.900 -0.162 0.000 1.136 40 Y CA 1.763 59.755 58.100 -0.179 0.000 1.147 40 Y CB -1.018 37.189 38.460 -0.421 0.000 0.987 40 Y HN 0.083 nan 8.280 nan 0.000 0.509 41 F N 0.938 120.742 119.950 -0.243 0.000 2.293 41 F HA -0.114 4.413 4.527 0.001 0.000 0.300 41 F C 2.132 177.774 175.800 -0.265 0.000 1.086 41 F CA 1.632 59.446 58.000 -0.309 0.000 1.375 41 F CB -0.239 38.674 39.000 -0.146 0.000 1.045 41 F HN 0.045 nan 8.300 nan 0.000 0.516 42 K N -0.567 119.779 120.400 -0.089 0.000 2.076 42 K HA -0.072 4.248 4.320 0.001 0.000 0.204 42 K C 1.901 178.353 176.600 -0.246 0.000 1.051 42 K CA 1.033 57.238 56.287 -0.137 0.000 0.949 42 K CB -0.440 31.988 32.500 -0.119 0.000 0.726 42 K HN 0.107 nan 8.250 nan 0.000 0.443 43 I N 2.266 122.593 120.570 -0.405 0.000 2.567 43 I HA -0.168 4.002 4.170 0.001 0.000 0.257 43 I C 1.490 177.458 176.117 -0.247 0.000 1.184 43 I CA 1.417 62.483 61.300 -0.389 0.000 1.451 43 I CB -0.264 37.397 38.000 -0.565 0.000 1.089 43 I HN 0.206 nan 8.210 nan 0.000 0.441 44 T N -3.161 111.194 114.554 -0.331 0.000 3.223 44 T HA 0.225 4.576 4.350 0.001 0.000 0.259 44 T C 0.692 175.250 174.700 -0.238 0.000 1.015 44 T CA -0.151 61.762 62.100 -0.310 0.000 0.908 44 T CB -0.855 67.661 68.868 -0.587 0.000 1.054 44 T HN 0.271 nan 8.240 nan 0.000 0.567 45 N N 0.867 119.469 118.700 -0.163 0.000 2.708 45 N HA -0.154 4.586 4.740 0.001 0.000 0.251 45 N C 0.265 175.756 175.510 -0.032 0.000 1.017 45 N CA 0.899 53.908 53.050 -0.069 0.000 0.742 45 N CB -1.431 37.036 38.487 -0.032 0.000 0.943 45 N HN 0.455 nan 8.380 nan 0.000 0.539 46 S N -0.893 114.728 115.700 -0.131 0.000 2.663 46 S HA 0.098 4.568 4.470 0.001 0.000 0.243 46 S C 1.119 175.700 174.600 -0.032 0.000 1.009 46 S CA -0.603 57.489 58.200 -0.181 0.000 0.988 46 S CB 0.474 63.383 63.200 -0.485 0.000 0.896 46 S HN 0.299 nan 8.310 nan 0.000 0.502 47 E N 1.722 121.965 120.200 0.072 0.000 2.209 47 E HA -0.217 4.134 4.350 0.001 0.000 0.196 47 E C 1.698 178.340 176.600 0.069 0.000 0.993 47 E CA 1.140 57.596 56.400 0.093 0.000 0.819 47 E CB -0.363 29.382 29.700 0.075 0.000 0.745 47 E HN 0.793 nan 8.360 nan 0.000 0.477 48 H N 1.386 120.485 119.070 0.047 0.000 2.423 48 H HA 0.032 4.588 4.556 0.001 0.000 0.297 48 H C 0.490 175.844 175.328 0.045 0.000 1.075 48 H CA 0.608 56.675 56.048 0.031 0.000 1.342 48 H CB -0.410 29.361 29.762 0.016 0.000 1.395 48 H HN -0.041 nan 8.280 nan 0.000 0.530 49 K N 2.495 122.658 120.400 -0.394 0.000 2.199 49 K HA 0.040 4.361 4.320 0.001 0.000 0.226 49 K C 0.591 177.150 176.600 -0.068 0.000 1.237 49 K CA 0.130 56.306 56.287 -0.185 0.000 1.170 49 K CB 0.142 32.549 32.500 -0.155 0.000 1.418 49 K HN 0.248 nan 8.250 nan 0.000 0.255 50 T N 1.321 115.841 114.554 -0.057 0.000 2.652 50 T HA -0.183 4.168 4.350 0.001 0.000 0.267 50 T C 1.580 176.221 174.700 -0.098 0.000 1.039 50 T CA 1.216 63.268 62.100 -0.081 0.000 1.153 50 T CB 0.039 68.882 68.868 -0.041 0.000 0.863 50 T HN 0.515 nan 8.240 nan 0.000 0.428 51 E N 0.392 120.561 120.200 -0.053 0.000 2.070 51 E HA -0.146 4.204 4.350 0.001 0.000 0.197 51 E C 2.233 178.805 176.600 -0.046 0.000 1.004 51 E CA 1.016 57.391 56.400 -0.041 0.000 0.805 51 E CB -0.320 29.369 29.700 -0.018 0.000 0.744 51 E HN 0.196 nan 8.360 nan 0.000 0.451 52 L N 1.731 122.941 121.223 -0.022 0.000 2.046 52 L HA -0.197 4.143 4.340 0.001 0.000 0.208 52 L C 2.309 179.122 176.870 -0.096 0.000 1.077 52 L CA 1.870 56.739 54.840 0.049 0.000 0.747 52 L CB -0.434 41.729 42.059 0.173 0.000 0.896 52 L HN -0.055 nan 8.230 nan 0.000 0.432 53 K N -0.572 119.529 120.400 -0.499 0.000 2.057 53 K HA -0.195 4.125 4.320 0.001 0.000 0.207 53 K C 1.858 178.216 176.600 -0.403 0.000 1.049 53 K CA 1.739 57.383 56.287 -1.073 0.000 0.931 53 K CB -0.083 31.821 32.500 -0.993 0.000 0.714 53 K HN 0.532 nan 8.250 nan 0.000 0.440 54 E N 0.617 120.684 120.200 -0.221 0.000 2.051 54 E HA -0.253 4.097 4.350 0.001 0.000 0.192 54 E C 2.083 178.653 176.600 -0.051 0.000 0.991 54 E CA 1.154 57.487 56.400 -0.111 0.000 0.799 54 E CB -0.164 29.490 29.700 -0.076 0.000 0.748 54 E HN 0.294 nan 8.360 nan 0.000 0.449 55 K N 0.466 120.853 120.400 -0.021 0.000 2.020 55 K HA -0.200 4.121 4.320 0.001 0.000 0.212 55 K C 2.036 178.699 176.600 0.104 0.000 1.050 55 K CA 1.453 57.762 56.287 0.038 0.000 0.929 55 K CB -0.276 32.261 32.500 0.063 0.000 0.714 55 K HN 0.012 nan 8.250 nan 0.000 0.443 56 F N 1.828 121.761 119.950 -0.029 0.000 2.171 56 F HA -0.171 4.357 4.527 0.000 0.000 0.300 56 F C 2.426 178.228 175.800 0.003 0.000 1.090 56 F CA 1.749 59.774 58.000 0.041 0.000 1.293 56 F CB -0.466 38.661 39.000 0.211 0.000 1.013 56 F HN 0.173 nan 8.300 nan 0.000 0.486 57 Q N 0.389 120.178 119.800 -0.019 0.000 2.124 57 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 57 Q C 2.354 178.280 176.000 -0.123 0.000 0.977 57 Q CA 1.787 57.527 55.803 -0.105 0.000 0.850 57 Q CB -0.215 28.484 28.738 -0.066 0.000 0.901 57 Q HN 0.347 nan 8.270 nan 0.000 0.429 58 R N -0.759 119.693 120.500 -0.081 0.000 2.073 58 R HA -0.089 4.252 4.340 0.001 0.000 0.234 58 R C 2.418 178.659 176.300 -0.099 0.000 1.134 58 R CA 1.863 57.920 56.100 -0.072 0.000 0.952 58 R CB -0.288 29.988 30.300 -0.040 0.000 0.850 58 R HN 0.376 nan 8.270 nan 0.000 0.433 59 M N -0.199 119.335 119.600 -0.110 0.000 2.073 59 M HA -0.292 4.188 4.480 0.001 0.000 0.258 59 M C 2.590 178.749 176.300 -0.235 0.000 1.070 59 M CA 1.654 56.867 55.300 -0.144 0.000 1.103 59 M CB -0.529 32.004 32.600 -0.112 0.000 1.321 59 M HN 0.300 nan 8.290 nan 0.000 0.405 60 C N 0.526 119.595 119.300 -0.385 0.000 2.436 60 C HA -0.161 4.300 4.460 0.001 0.000 0.277 60 C C 2.258 177.138 174.990 -0.185 0.000 1.241 60 C CA 0.936 59.752 59.018 -0.338 0.000 1.721 60 C CB -1.169 26.344 27.740 -0.378 0.000 2.043 60 C HN 0.551 nan 8.230 nan 0.000 0.472 61 D N 0.644 120.957 120.400 -0.145 0.000 2.182 61 D HA -0.126 4.515 4.640 0.001 0.000 0.201 61 D C 2.014 178.264 176.300 -0.084 0.000 0.986 61 D CA 1.332 55.275 54.000 -0.095 0.000 0.847 61 D CB -0.365 40.390 40.800 -0.075 0.000 0.942 61 D HN 0.431 nan 8.370 nan 0.000 0.467 62 K N 0.117 120.464 120.400 -0.088 0.000 2.418 62 K HA 0.031 4.351 4.320 0.001 0.000 0.195 62 K C 1.947 178.505 176.600 -0.069 0.000 1.035 62 K CA 0.274 56.520 56.287 -0.068 0.000 1.003 62 K CB 0.141 32.605 32.500 -0.060 0.000 0.793 62 K HN 0.071 nan 8.250 nan 0.000 0.494 63 S N 0.316 115.963 115.700 -0.089 0.000 2.399 63 S HA -0.145 4.325 4.470 0.001 0.000 0.231 63 S C 1.029 175.589 174.600 -0.067 0.000 1.022 63 S CA 0.988 59.136 58.200 -0.087 0.000 0.983 63 S CB -0.135 62.992 63.200 -0.123 0.000 0.803 63 S HN 0.242 nan 8.310 nan 0.000 0.480 64 M N -0.761 118.800 119.600 -0.064 0.000 2.939 64 M HA -0.097 4.384 4.480 0.001 0.000 0.202 64 M C -0.618 175.649 176.300 -0.055 0.000 0.592 64 M CA 0.507 55.777 55.300 -0.050 0.000 0.749 64 M CB -2.649 29.930 32.600 -0.035 0.000 2.692 64 M HN 0.483 nan 8.290 nan 0.000 0.382 65 I N 0.003 120.528 120.570 -0.074 0.000 2.339 65 I HA 0.162 4.332 4.170 0.001 0.000 0.290 65 I C 1.421 177.477 176.117 -0.102 0.000 0.994 65 I CA -0.399 60.847 61.300 -0.089 0.000 1.191 65 I CB 1.580 39.516 38.000 -0.106 0.000 1.343 65 I HN 0.148 nan 8.210 nan 0.000 0.458 66 K N 5.756 126.091 120.400 -0.108 0.000 2.166 66 K HA 0.143 4.464 4.320 0.001 0.000 0.201 66 K C 0.268 176.778 176.600 -0.150 0.000 1.052 66 K CA 0.699 56.920 56.287 -0.111 0.000 0.969 66 K CB 0.435 32.876 32.500 -0.099 0.000 0.761 66 K HN 0.631 nan 8.250 nan 0.000 0.459 67 R N -0.128 120.251 120.500 -0.203 0.000 2.712 67 R HA 0.453 4.793 4.340 0.001 0.000 0.272 67 R C -1.318 174.776 176.300 -0.343 0.000 1.032 67 R CA -1.003 54.925 56.100 -0.288 0.000 0.874 67 R CB 1.361 31.451 30.300 -0.350 0.000 1.256 67 R HN -0.144 nan 8.270 nan 0.000 0.468 68 R N 0.463 120.715 120.500 -0.414 0.000 2.771 68 R HA 0.397 4.737 4.340 0.001 0.000 0.274 68 R C -1.436 174.586 176.300 -0.463 0.000 0.987 68 R CA -0.908 54.988 56.100 -0.341 0.000 0.908 68 R CB 1.918 32.110 30.300 -0.180 0.000 1.213 68 R HN 0.485 nan 8.270 nan 0.000 0.468 69 Y N 1.471 121.782 120.300 0.018 0.000 2.323 69 Y HA 0.494 5.045 4.550 0.001 0.000 0.331 69 Y C 0.321 176.254 175.900 0.056 0.000 1.092 69 Y CA -0.361 57.767 58.100 0.047 0.000 1.150 69 Y CB 1.533 40.063 38.460 0.117 0.000 1.200 69 Y HN 0.202 nan 8.280 nan 0.000 0.472 70 M N 3.012 122.707 119.600 0.160 0.000 2.271 70 M HA 0.122 4.602 4.480 0.001 0.000 0.285 70 M C -0.139 176.254 176.300 0.155 0.000 1.059 70 M CA -0.776 54.611 55.300 0.145 0.000 0.940 70 M CB 1.812 34.457 32.600 0.076 0.000 1.636 70 M HN 0.875 nan 8.290 nan 0.000 0.460 71 Y N 3.708 124.056 120.300 0.081 0.000 2.165 71 Y HA 0.025 4.575 4.550 0.001 0.000 0.286 71 Y C 0.134 176.058 175.900 0.039 0.000 1.155 71 Y CA 1.502 59.640 58.100 0.063 0.000 1.164 71 Y CB 0.256 38.753 38.460 0.062 0.000 0.978 71 Y HN 0.546 nan 8.280 nan 0.000 0.513 72 L N 2.485 123.754 121.223 0.077 0.000 2.410 72 L HA 0.152 4.492 4.340 0.001 0.000 0.273 72 L C 0.572 177.379 176.870 -0.105 0.000 1.152 72 L CA 0.181 54.974 54.840 -0.078 0.000 0.855 72 L CB 0.548 42.572 42.059 -0.059 0.000 1.129 72 L HN 0.287 nan 8.230 nan 0.000 0.463 73 T N -1.873 112.603 114.554 -0.131 0.000 2.905 73 T HA 0.207 4.557 4.350 0.001 0.000 0.283 73 T C 0.730 175.467 174.700 0.061 0.000 1.031 73 T CA -0.754 61.319 62.100 -0.044 0.000 1.002 73 T CB 1.689 70.512 68.868 -0.075 0.000 1.200 73 T HN 0.666 nan 8.240 nan 0.000 0.560 74 E N -0.106 120.202 120.200 0.179 0.000 2.106 74 E HA -0.193 4.157 4.350 0.001 0.000 0.192 74 E C 1.800 178.437 176.600 0.062 0.000 0.984 74 E CA 1.003 57.531 56.400 0.213 0.000 0.806 74 E CB -0.027 29.855 29.700 0.303 0.000 0.750 74 E HN 0.719 nan 8.360 nan 0.000 0.458 75 E N 0.519 120.739 120.200 0.033 0.000 2.051 75 E HA -0.183 4.168 4.350 0.001 0.000 0.192 75 E C 2.225 178.814 176.600 -0.019 0.000 0.991 75 E CA 1.268 57.670 56.400 0.003 0.000 0.799 75 E CB -0.119 29.579 29.700 -0.004 0.000 0.748 75 E HN 0.395 nan 8.360 nan 0.000 0.449 76 I N 1.058 121.600 120.570 -0.048 0.000 2.163 76 I HA -0.318 3.853 4.170 0.001 0.000 0.243 76 I C 2.494 178.589 176.117 -0.037 0.000 1.085 76 I CA 0.970 62.237 61.300 -0.055 0.000 1.347 76 I CB -0.244 37.688 38.000 -0.113 0.000 1.044 76 I HN 0.128 nan 8.210 nan 0.000 0.408 77 L N 0.218 121.410 121.223 -0.050 0.000 2.201 77 L HA -0.187 4.153 4.340 0.001 0.000 0.212 77 L C 2.346 179.197 176.870 -0.031 0.000 1.105 77 L CA 1.298 56.101 54.840 -0.061 0.000 0.775 77 L CB -0.457 41.544 42.059 -0.095 0.000 0.913 77 L HN 0.197 nan 8.230 nan 0.000 0.440 78 K N -0.042 120.345 120.400 -0.022 0.000 2.296 78 K HA -0.089 4.231 4.320 0.001 0.000 0.200 78 K C 1.588 178.182 176.600 -0.009 0.000 1.048 78 K CA 0.735 57.011 56.287 -0.018 0.000 0.966 78 K CB 0.136 32.627 32.500 -0.015 0.000 0.754 78 K HN 0.313 nan 8.250 nan 0.000 0.466 79 E N 0.328 120.525 120.200 -0.005 0.000 2.489 79 E HA 0.033 4.384 4.350 0.001 0.000 0.193 79 E C -0.175 176.430 176.600 0.009 0.000 1.057 79 E CA 0.184 56.586 56.400 0.003 0.000 0.866 79 E CB 0.295 29.999 29.700 0.006 0.000 0.916 79 E HN 0.179 nan 8.360 nan 0.000 0.500 80 N N 1.135 119.840 118.700 0.009 0.000 2.733 80 N HA 0.079 4.819 4.740 0.001 0.000 0.271 80 N C -2.188 173.337 175.510 0.024 0.000 1.720 80 N CA -0.836 52.227 53.050 0.021 0.000 0.803 80 N CB 1.335 39.841 38.487 0.032 0.000 1.208 80 N HN 0.046 nan 8.380 nan 0.000 0.498 81 P HA -0.124 nan 4.420 nan 0.000 0.219 81 P C 0.756 178.074 177.300 0.029 0.000 1.146 81 P CA 1.217 64.327 63.100 0.016 0.000 0.808 81 P CB 0.477 32.180 31.700 0.005 0.000 0.779 82 N N -0.531 118.187 118.700 0.030 0.000 2.381 82 N HA -0.078 4.663 4.740 0.001 0.000 0.182 82 N C 1.613 177.154 175.510 0.052 0.000 1.025 82 N CA 0.639 53.707 53.050 0.031 0.000 0.888 82 N CB -0.742 37.759 38.487 0.023 0.000 0.965 82 N HN 0.028 nan 8.380 nan 0.000 0.438 83 V N -0.855 119.108 119.914 0.081 0.000 2.788 83 V HA -0.112 4.009 4.120 0.001 0.000 0.251 83 V C 1.789 178.025 176.094 0.236 0.000 1.068 83 V CA 0.909 63.298 62.300 0.149 0.000 1.090 83 V CB -0.227 31.682 31.823 0.144 0.000 0.710 83 V HN 0.419 nan 8.190 nan 0.000 0.467 84 C N -0.656 118.742 119.300 0.164 0.000 2.514 84 C HA 0.115 4.575 4.460 0.001 0.000 0.271 84 C C 1.297 176.326 174.990 0.065 0.000 1.399 84 C CA -0.481 58.646 59.018 0.181 0.000 1.765 84 C CB -0.818 26.971 27.740 0.083 0.000 1.893 84 C HN 0.526 nan 8.230 nan 0.000 0.531 85 E N -0.454 119.774 120.200 0.047 0.000 2.371 85 E HA 0.033 4.383 4.350 0.001 0.000 0.257 85 E C 0.387 177.008 176.600 0.035 0.000 1.134 85 E CA -0.274 56.141 56.400 0.026 0.000 0.919 85 E CB 0.417 30.132 29.700 0.024 0.000 1.025 85 E HN 0.417 nan 8.360 nan 0.000 0.438 86 Y N 1.796 122.064 120.300 -0.053 0.000 2.145 86 Y HA -0.108 4.442 4.550 0.001 0.000 0.286 86 Y C 0.851 176.733 175.900 -0.029 0.000 1.145 86 Y CA 1.400 59.468 58.100 -0.054 0.000 1.148 86 Y CB 0.310 38.740 38.460 -0.049 0.000 0.981 86 Y HN 0.397 nan 8.280 nan 0.000 0.507 87 M N 0.632 120.105 119.600 -0.212 0.000 2.060 87 M HA 0.585 5.065 4.480 0.001 0.000 0.231 87 M C -1.586 174.663 176.300 -0.085 0.000 0.936 87 M CA -0.295 54.846 55.300 -0.265 0.000 0.981 87 M CB 1.045 33.477 32.600 -0.281 0.000 2.216 87 M HN 0.169 nan 8.290 nan 0.000 0.399 88 A N 3.828 126.613 122.820 -0.059 0.000 2.401 88 A HA 1.026 5.347 4.320 0.001 0.000 0.310 88 A C -2.896 174.676 177.584 -0.020 0.000 1.075 88 A CA -1.719 50.305 52.037 -0.021 0.000 0.746 88 A CB 0.900 19.899 19.000 -0.001 0.000 1.277 88 A HN 0.500 nan 8.150 nan 0.000 0.425 89 P HA 0.033 nan 4.420 nan 0.000 0.258 89 P C 0.410 177.711 177.300 0.001 0.000 1.172 89 P CA 1.098 64.193 63.100 -0.008 0.000 0.762 89 P CB 0.454 32.151 31.700 -0.005 0.000 0.764 90 S N 0.855 116.557 115.700 0.003 0.000 2.671 90 S HA 0.011 4.482 4.470 0.001 0.000 0.231 90 S C 0.905 175.516 174.600 0.018 0.000 0.882 90 S CA -0.358 57.852 58.200 0.017 0.000 1.476 90 S CB -0.992 62.226 63.200 0.030 0.000 1.257 90 S HN 0.236 nan 8.310 nan 0.000 0.633 91 L N 2.892 124.119 121.223 0.006 0.000 2.083 91 L HA 0.038 4.379 4.340 0.001 0.000 0.209 91 L C 1.542 178.412 176.870 0.000 0.000 1.083 91 L CA 2.221 57.062 54.840 0.001 0.000 0.752 91 L CB -0.538 41.514 42.059 -0.011 0.000 0.899 91 L HN 0.191 nan 8.230 nan 0.000 0.433 92 D N -0.208 120.193 120.400 0.001 0.000 2.117 92 D HA -0.116 4.524 4.640 0.001 0.000 0.198 92 D C 2.226 178.532 176.300 0.011 0.000 0.982 92 D CA 1.424 55.424 54.000 0.001 0.000 0.828 92 D CB -0.321 40.480 40.800 0.001 0.000 0.967 92 D HN 0.475 nan 8.370 nan 0.000 0.464 93 A N 1.318 124.150 122.820 0.020 0.000 1.858 93 A HA -0.207 4.114 4.320 0.001 0.000 0.216 93 A C 2.192 179.800 177.584 0.041 0.000 1.190 93 A CA 1.558 53.616 52.037 0.034 0.000 0.617 93 A CB -0.574 18.450 19.000 0.040 0.000 0.827 93 A HN 0.110 nan 8.150 nan 0.000 0.443 94 R N -0.695 119.830 120.500 0.041 0.000 2.103 94 R HA -0.150 4.190 4.340 0.001 0.000 0.242 94 R C 2.468 178.771 176.300 0.006 0.000 1.142 94 R CA 1.576 57.701 56.100 0.041 0.000 0.960 94 R CB -0.301 30.028 30.300 0.048 0.000 0.858 94 R HN 0.557 nan 8.270 nan 0.000 0.439 95 Q N 0.496 120.293 119.800 -0.005 0.000 2.079 95 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 95 Q C 1.487 177.474 176.000 -0.020 0.000 0.974 95 Q CA 1.341 57.130 55.803 -0.024 0.000 0.840 95 Q CB -0.110 28.609 28.738 -0.030 0.000 0.898 95 Q HN 0.369 nan 8.270 nan 0.000 0.430 96 D N 0.039 120.437 120.400 -0.003 0.000 2.178 96 D HA -0.096 4.545 4.640 0.001 0.000 0.202 96 D C 1.925 178.226 176.300 0.003 0.000 0.974 96 D CA 0.969 54.974 54.000 0.008 0.000 0.841 96 D CB -0.087 40.727 40.800 0.024 0.000 0.953 96 D HN 0.250 nan 8.370 nan 0.000 0.478 97 M N 0.082 119.677 119.600 -0.008 0.000 2.098 97 M HA -0.100 4.380 4.480 0.001 0.000 0.262 97 M C 2.327 178.489 176.300 -0.230 0.000 1.072 97 M CA 1.020 56.270 55.300 -0.084 0.000 1.133 97 M CB -0.143 32.419 32.600 -0.063 0.000 1.344 97 M HN -0.020 nan 8.290 nan 0.000 0.414 98 V N -3.388 116.421 119.914 -0.175 0.000 3.129 98 V HA -0.005 4.115 4.120 0.001 0.000 0.259 98 V C 1.957 178.006 176.094 -0.075 0.000 1.116 98 V CA 0.695 62.899 62.300 -0.159 0.000 1.127 98 V CB -0.917 30.849 31.823 -0.095 0.000 0.742 98 V HN 0.271 nan 8.190 nan 0.000 0.474 99 V N 0.171 120.060 119.914 -0.043 0.000 2.759 99 V HA -0.122 3.998 4.120 0.001 0.000 0.256 99 V C 2.461 178.558 176.094 0.006 0.000 1.080 99 V CA 1.919 64.219 62.300 -0.001 0.000 1.101 99 V CB 0.116 31.939 31.823 0.001 0.000 0.698 99 V HN 0.502 nan 8.190 nan 0.000 0.477 100 V N -0.529 119.374 119.914 -0.017 0.000 2.436 100 V HA -0.055 4.065 4.120 0.001 0.000 0.240 100 V C 2.416 178.495 176.094 -0.025 0.000 1.040 100 V CA 1.478 63.776 62.300 -0.004 0.000 1.052 100 V CB -0.273 31.557 31.823 0.012 0.000 0.707 100 V HN 0.515 nan 8.190 nan 0.000 0.469 101 E N 0.664 120.805 120.200 -0.099 0.000 2.110 101 E HA -0.165 4.185 4.350 0.001 0.000 0.193 101 E C 1.972 178.538 176.600 -0.056 0.000 0.988 101 E CA 1.511 57.841 56.400 -0.117 0.000 0.804 101 E CB -0.376 29.089 29.700 -0.392 0.000 0.745 101 E HN 0.334 nan 8.360 nan 0.000 0.458 102 V N 1.415 121.301 119.914 -0.047 0.000 2.237 102 V HA -0.183 3.937 4.120 0.001 0.000 0.245 102 V C -0.772 175.325 176.094 0.006 0.000 1.046 102 V CA 2.410 64.706 62.300 -0.008 0.000 1.007 102 V CB -1.557 30.278 31.823 0.019 0.000 0.638 102 V HN 0.319 nan 8.190 nan 0.000 0.445 103 P HA -0.149 nan 4.420 nan 0.000 0.216 103 P C 1.691 178.994 177.300 0.004 0.000 1.153 103 P CA 1.405 64.509 63.100 0.008 0.000 0.848 103 P CB -0.162 31.548 31.700 0.016 0.000 0.787 104 R N -0.521 119.985 120.500 0.010 0.000 2.083 104 R HA -0.156 4.184 4.340 0.001 0.000 0.237 104 R C 2.185 178.497 176.300 0.020 0.000 1.137 104 R CA 1.378 57.488 56.100 0.018 0.000 0.951 104 R CB -0.988 29.333 30.300 0.035 0.000 0.851 104 R HN 0.087 nan 8.270 nan 0.000 0.434 105 L N 0.191 121.430 121.223 0.025 0.000 2.056 105 L HA 0.023 4.364 4.340 0.001 0.000 0.207 105 L C 2.269 179.148 176.870 0.015 0.000 1.078 105 L CA 2.145 57.004 54.840 0.031 0.000 0.749 105 L CB -1.018 41.068 42.059 0.046 0.000 0.901 105 L HN 0.313 nan 8.230 nan 0.000 0.433 106 G N -0.725 108.080 108.800 0.008 0.000 2.513 106 G HA2 -0.393 3.568 3.960 0.001 0.000 0.219 106 G HA3 -0.393 3.568 3.960 0.001 0.000 0.219 106 G C 1.745 176.635 174.900 -0.016 0.000 1.160 106 G CA 1.101 46.197 45.100 -0.006 0.000 0.767 106 G HN 0.387 nan 8.290 nan 0.000 0.571 107 K N 0.431 120.824 120.400 -0.012 0.000 2.032 107 K HA -0.151 4.170 4.320 0.001 0.000 0.209 107 K C 2.450 179.042 176.600 -0.014 0.000 1.048 107 K CA 1.718 57.996 56.287 -0.015 0.000 0.927 107 K CB -0.254 32.239 32.500 -0.012 0.000 0.712 107 K HN 0.461 nan 8.250 nan 0.000 0.441 108 E N -0.257 119.937 120.200 -0.009 0.000 2.058 108 E HA -0.206 4.144 4.350 0.001 0.000 0.194 108 E C 1.966 178.548 176.600 -0.029 0.000 0.997 108 E CA 1.210 57.602 56.400 -0.013 0.000 0.801 108 E CB -0.127 29.570 29.700 -0.004 0.000 0.746 108 E HN 0.426 nan 8.360 nan 0.000 0.450 109 A N 1.324 124.121 122.820 -0.038 0.000 1.898 109 A HA -0.090 4.231 4.320 0.001 0.000 0.216 109 A C 2.362 179.910 177.584 -0.061 0.000 1.181 109 A CA 1.690 53.685 52.037 -0.069 0.000 0.620 109 A CB -0.572 18.381 19.000 -0.080 0.000 0.819 109 A HN 0.298 nan 8.150 nan 0.000 0.442 110 A N -0.756 122.037 122.820 -0.044 0.000 1.930 110 A HA 0.060 4.380 4.320 0.001 0.000 0.217 110 A C 2.221 179.795 177.584 -0.017 0.000 1.175 110 A CA 1.576 53.590 52.037 -0.038 0.000 0.627 110 A CB -0.843 18.136 19.000 -0.035 0.000 0.815 110 A HN 0.341 nan 8.150 nan 0.000 0.443 111 V N 0.381 120.288 119.914 -0.012 0.000 2.295 111 V HA -0.298 3.823 4.120 0.001 0.000 0.246 111 V C 2.497 178.594 176.094 0.004 0.000 1.049 111 V CA 2.415 64.715 62.300 0.001 0.000 1.024 111 V CB -0.607 31.213 31.823 -0.004 0.000 0.648 111 V HN 0.565 nan 8.190 nan 0.000 0.447 112 K N 0.090 120.482 120.400 -0.015 0.000 2.032 112 K HA -0.184 4.136 4.320 0.001 0.000 0.209 112 K C 2.303 178.900 176.600 -0.005 0.000 1.048 112 K CA 1.614 57.890 56.287 -0.018 0.000 0.927 112 K CB -0.491 31.981 32.500 -0.047 0.000 0.712 112 K HN 0.481 nan 8.250 nan 0.000 0.441 113 A N 1.593 124.402 122.820 -0.017 0.000 1.902 113 A HA -0.163 4.157 4.320 0.001 0.000 0.217 113 A C 2.175 179.806 177.584 0.079 0.000 1.181 113 A CA 1.370 53.406 52.037 -0.002 0.000 0.623 113 A CB -0.636 18.335 19.000 -0.048 0.000 0.818 113 A HN 0.189 nan 8.150 nan 0.000 0.443 114 I N -0.560 120.066 120.570 0.093 0.000 2.179 114 I HA -0.291 3.879 4.170 0.001 0.000 0.242 114 I C 2.546 178.774 176.117 0.185 0.000 1.088 114 I CA 1.952 63.380 61.300 0.213 0.000 1.357 114 I CB -0.254 37.849 38.000 0.171 0.000 1.051 114 I HN 0.394 nan 8.210 nan 0.000 0.409 115 K N 1.141 121.595 120.400 0.090 0.000 2.044 115 K HA -0.301 4.019 4.320 0.001 0.000 0.210 115 K C 2.128 178.763 176.600 0.057 0.000 1.049 115 K CA 2.177 58.495 56.287 0.051 0.000 0.927 115 K CB -0.189 32.323 32.500 0.021 0.000 0.713 115 K HN 0.332 nan 8.250 nan 0.000 0.443 116 E N -0.548 119.694 120.200 0.070 0.000 2.085 116 E HA -0.240 4.111 4.350 0.001 0.000 0.194 116 E C 1.822 178.498 176.600 0.128 0.000 0.994 116 E CA 1.409 57.849 56.400 0.067 0.000 0.801 116 E CB -0.303 29.426 29.700 0.048 0.000 0.743 116 E HN 0.528 nan 8.360 nan 0.000 0.453 117 W N 0.544 121.824 121.300 -0.034 0.000 2.355 117 W HA -0.033 4.628 4.660 0.001 0.000 0.309 117 W C 1.679 178.183 176.519 -0.025 0.000 1.206 117 W CA 2.747 60.074 57.345 -0.029 0.000 1.284 117 W CB -0.449 28.996 29.460 -0.025 0.000 1.145 117 W HN 0.353 nan 8.180 nan 0.000 0.502 118 G N -0.792 107.965 108.800 -0.072 0.000 2.241 118 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 118 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 118 G C 0.455 175.106 174.900 -0.415 0.000 0.998 118 G CA 0.413 45.386 45.100 -0.211 0.000 0.621 118 G HN 0.372 nan 8.290 nan 0.000 0.519 119 Q N 1.192 120.450 119.800 -0.904 0.000 2.312 119 Q HA 0.489 4.829 4.340 0.001 0.000 0.236 119 Q C -2.334 173.280 176.000 -0.644 0.000 0.965 119 Q CA -1.963 53.230 55.803 -1.017 0.000 0.894 119 Q CB -0.105 27.503 28.738 -1.883 0.000 1.225 119 Q HN 0.271 nan 8.270 nan 0.000 0.478 120 P HA -0.073 nan 4.420 nan 0.000 0.264 120 P C 0.498 177.789 177.300 -0.015 0.000 1.183 120 P CA 0.270 63.282 63.100 -0.148 0.000 0.763 120 P CB 0.376 32.020 31.700 -0.093 0.000 0.807 121 K N 1.518 121.958 120.400 0.067 0.000 2.283 121 K HA -0.105 4.216 4.320 0.001 0.000 0.202 121 K C 1.413 178.091 176.600 0.129 0.000 1.048 121 K CA 1.646 58.031 56.287 0.164 0.000 0.948 121 K CB -0.494 32.064 32.500 0.098 0.000 0.742 121 K HN 0.395 nan 8.250 nan 0.000 0.458 122 S N 0.919 116.661 115.700 0.069 0.000 2.507 122 S HA -0.014 4.456 4.470 0.001 0.000 0.235 122 S C 1.421 176.088 174.600 0.110 0.000 0.988 122 S CA 0.373 58.605 58.200 0.054 0.000 0.944 122 S CB -0.068 63.158 63.200 0.042 0.000 0.762 122 S HN 0.261 nan 8.310 nan 0.000 0.526 123 K N 0.799 121.302 120.400 0.170 0.000 2.487 123 K HA 0.285 4.605 4.320 0.001 0.000 0.192 123 K C 0.230 177.012 176.600 0.304 0.000 1.027 123 K CA 0.020 56.454 56.287 0.245 0.000 1.054 123 K CB -0.163 32.488 32.500 0.252 0.000 0.824 123 K HN 0.517 nan 8.250 nan 0.000 0.510 124 I N 2.650 123.363 120.570 0.237 0.000 2.421 124 I HA -0.068 4.102 4.170 0.001 0.000 0.291 124 I C 1.556 177.726 176.117 0.089 0.000 1.089 124 I CA 0.114 61.488 61.300 0.123 0.000 1.354 124 I CB 0.991 39.027 38.000 0.060 0.000 1.413 124 I HN 0.108 nan 8.210 nan 0.000 0.513 125 T N 1.833 116.461 114.554 0.123 0.000 3.037 125 T HA 0.165 4.516 4.350 0.001 0.000 0.251 125 T C 0.634 175.285 174.700 -0.080 0.000 1.079 125 T CA 0.385 62.539 62.100 0.090 0.000 1.067 125 T CB 0.068 69.050 68.868 0.190 0.000 0.948 125 T HN 0.492 nan 8.240 nan 0.000 0.496 126 H N -0.146 118.954 119.070 0.050 0.000 2.930 126 H HA 0.668 5.224 4.556 0.001 0.000 0.371 126 H C -1.853 173.502 175.328 0.044 0.000 1.169 126 H CA -1.062 55.041 56.048 0.091 0.000 1.157 126 H CB 2.510 32.304 29.762 0.053 0.000 1.789 126 H HN 0.109 nan 8.280 nan 0.000 0.547 127 L N 3.095 124.457 121.223 0.232 0.000 2.476 127 L HA 0.471 4.812 4.340 0.001 0.000 0.269 127 L C -1.692 175.284 176.870 0.176 0.000 0.965 127 L CA -0.292 54.618 54.840 0.116 0.000 0.845 127 L CB 1.246 43.330 42.059 0.042 0.000 1.259 127 L HN 0.531 nan 8.230 nan 0.000 0.403 128 I N 5.790 126.406 120.570 0.077 0.000 2.362 128 I HA 0.552 4.722 4.170 0.001 0.000 0.289 128 I C -0.739 175.376 176.117 -0.003 0.000 0.994 128 I CA -0.814 60.525 61.300 0.064 0.000 1.158 128 I CB 1.855 39.839 38.000 -0.027 0.000 1.315 128 I HN 0.308 nan 8.210 nan 0.000 0.451 129 V N 5.523 125.421 119.914 -0.026 0.000 2.555 129 V HA 0.429 4.549 4.120 0.001 0.000 0.302 129 V C -0.562 175.460 176.094 -0.120 0.000 1.038 129 V CA -0.613 61.641 62.300 -0.078 0.000 0.887 129 V CB 1.922 33.686 31.823 -0.099 0.000 0.991 129 V HN 0.879 nan 8.190 nan 0.000 0.434 130 C N 3.968 123.208 119.300 -0.099 0.000 2.431 130 C HA 0.876 5.336 4.460 0.001 0.000 0.321 130 C C -0.195 174.751 174.990 -0.075 0.000 1.202 130 C CA 0.091 59.049 59.018 -0.100 0.000 1.398 130 C CB 0.802 28.494 27.740 -0.079 0.000 2.047 130 C HN 1.084 nan 8.230 nan 0.000 0.465 131 T N 2.701 117.218 114.554 -0.061 0.000 2.889 131 T HA 0.504 4.854 4.350 0.001 0.000 0.315 131 T C 0.239 174.960 174.700 0.034 0.000 1.291 131 T CA -0.114 61.987 62.100 0.002 0.000 1.028 131 T CB 1.690 70.595 68.868 0.062 0.000 1.235 131 T HN 0.649 nan 8.240 nan 0.000 0.491 132 T N 2.249 116.810 114.554 0.011 0.000 3.129 132 T HA 0.283 4.633 4.350 0.001 0.000 0.267 132 T C -0.137 174.585 174.700 0.037 0.000 1.018 132 T CA -0.215 61.893 62.100 0.012 0.000 0.903 132 T CB 0.057 68.906 68.868 -0.032 0.000 1.067 132 T HN 0.563 nan 8.240 nan 0.000 0.549 133 S N 1.454 117.185 115.700 0.052 0.000 2.733 133 S HA 0.694 5.165 4.470 0.001 0.000 0.307 133 S C 0.348 174.961 174.600 0.022 0.000 1.127 133 S CA -0.867 57.353 58.200 0.034 0.000 1.097 133 S CB 1.359 64.574 63.200 0.025 0.000 1.003 133 S HN 0.645 nan 8.310 nan 0.000 0.477 134 G N 1.095 109.878 108.800 -0.028 0.000 2.712 134 G HA2 0.186 4.147 3.960 0.001 0.000 0.686 134 G HA3 0.186 4.147 3.960 0.001 0.000 0.686 134 G C -0.694 174.045 174.900 -0.267 0.000 1.321 134 G CA -0.481 44.562 45.100 -0.094 0.000 0.813 134 G HN 1.986 nan 8.290 nan 0.000 0.599 135 V N -1.979 117.663 119.914 -0.454 0.000 3.049 135 V HA 0.987 5.108 4.120 0.001 0.000 0.309 135 V C -0.675 175.120 176.094 -0.498 0.000 1.148 135 V CA -0.149 61.544 62.300 -1.011 0.000 0.990 135 V CB 2.259 33.569 31.823 -0.855 0.000 1.039 135 V HN 1.522 nan 8.190 nan 0.000 0.430 136 D N 2.110 122.286 120.400 -0.373 0.000 2.623 136 D HA 0.652 5.293 4.640 0.001 0.000 0.241 136 D C -1.209 175.096 176.300 0.007 0.000 1.241 136 D CA -0.408 53.534 54.000 -0.096 0.000 0.788 136 D CB 2.226 43.023 40.800 -0.005 0.000 1.413 136 D HN 0.835 nan 8.370 nan 0.000 0.429 137 M N 2.072 121.664 119.600 -0.013 0.000 2.395 137 M HA 0.467 4.948 4.480 0.001 0.000 0.307 137 M C -2.160 174.100 176.300 -0.067 0.000 1.091 137 M CA -1.688 53.604 55.300 -0.013 0.000 0.919 137 M CB 1.711 34.296 32.600 -0.026 0.000 1.662 137 M HN 0.227 nan 8.290 nan 0.000 0.440 138 P HA 0.096 nan 4.420 nan 0.000 0.267 138 P C 0.106 177.431 177.300 0.041 0.000 1.195 138 P CA -0.086 62.919 63.100 -0.159 0.000 0.773 138 P CB 0.303 31.649 31.700 -0.589 0.000 0.837 139 G N -0.071 108.810 108.800 0.135 0.000 2.510 139 G HA2 0.393 4.353 3.960 0.001 0.000 0.280 139 G HA3 0.393 4.353 3.960 0.001 0.000 0.280 139 G C 0.964 175.992 174.900 0.213 0.000 1.386 139 G CA -0.142 45.109 45.100 0.252 0.000 1.047 139 G HN 0.524 nan 8.290 nan 0.000 0.527 140 A N -0.385 122.546 122.820 0.186 0.000 2.070 140 A HA -0.057 4.264 4.320 0.001 0.000 0.220 140 A C 1.976 179.578 177.584 0.030 0.000 1.159 140 A CA 2.175 54.267 52.037 0.092 0.000 0.656 140 A CB -0.519 18.517 19.000 0.061 0.000 0.800 140 A HN 0.681 nan 8.150 nan 0.000 0.453 141 D N -1.165 119.235 120.400 -0.001 0.000 2.117 141 D HA -0.250 4.391 4.640 0.001 0.000 0.198 141 D C 1.798 178.116 176.300 0.031 0.000 0.982 141 D CA 1.618 55.615 54.000 -0.005 0.000 0.828 141 D CB -0.853 39.934 40.800 -0.023 0.000 0.967 141 D HN 0.579 nan 8.370 nan 0.000 0.464 142 Y N 1.677 121.958 120.300 -0.030 0.000 2.163 142 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 142 Y C 2.513 178.405 175.900 -0.014 0.000 1.136 142 Y CA 1.970 60.057 58.100 -0.022 0.000 1.147 142 Y CB -0.199 38.255 38.460 -0.009 0.000 0.987 142 Y HN -0.163 nan 8.280 nan 0.000 0.509 143 Q N 0.364 120.182 119.800 0.030 0.000 2.096 143 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 143 Q C 2.451 178.370 176.000 -0.134 0.000 0.982 143 Q CA 1.774 57.534 55.803 -0.071 0.000 0.850 143 Q CB -0.657 28.115 28.738 0.056 0.000 0.901 143 Q HN 0.563 nan 8.270 nan 0.000 0.422 144 L N 0.325 121.497 121.223 -0.085 0.000 2.156 144 L HA -0.124 4.216 4.340 0.001 0.000 0.208 144 L C 2.385 179.186 176.870 -0.115 0.000 1.095 144 L CA 1.039 55.830 54.840 -0.081 0.000 0.770 144 L CB -0.410 41.618 42.059 -0.051 0.000 0.914 144 L HN 0.201 nan 8.230 nan 0.000 0.439 145 T N -0.477 113.982 114.554 -0.158 0.000 2.720 145 T HA -0.264 4.087 4.350 0.001 0.000 0.268 145 T C 1.869 176.447 174.700 -0.204 0.000 1.037 145 T CA 1.774 63.770 62.100 -0.173 0.000 1.144 145 T CB -0.044 68.711 68.868 -0.188 0.000 0.864 145 T HN 0.284 nan 8.240 nan 0.000 0.444 146 K N 0.687 120.911 120.400 -0.293 0.000 2.007 146 K HA 0.037 4.357 4.320 0.001 0.000 0.206 146 K C 2.261 178.769 176.600 -0.154 0.000 1.047 146 K CA 1.028 57.154 56.287 -0.268 0.000 0.937 146 K CB -0.350 31.907 32.500 -0.405 0.000 0.718 146 K HN 0.232 nan 8.250 nan 0.000 0.438 147 L N 1.021 122.165 121.223 -0.132 0.000 2.042 147 L HA -0.184 4.156 4.340 0.001 0.000 0.210 147 L C 2.331 179.163 176.870 -0.063 0.000 1.076 147 L CA 1.193 55.988 54.840 -0.076 0.000 0.749 147 L CB -0.324 41.702 42.059 -0.055 0.000 0.893 147 L HN 0.236 nan 8.230 nan 0.000 0.432 148 L N -0.727 120.455 121.223 -0.069 0.000 2.478 148 L HA 0.095 4.435 4.340 0.001 0.000 0.223 148 L C 1.466 178.307 176.870 -0.049 0.000 1.140 148 L CA 0.585 55.395 54.840 -0.049 0.000 0.842 148 L CB -0.488 41.546 42.059 -0.042 0.000 0.953 148 L HN 0.494 nan 8.230 nan 0.000 0.452 149 G N 0.458 109.217 108.800 -0.069 0.000 2.147 149 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 149 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 149 G C 0.306 175.158 174.900 -0.078 0.000 1.005 149 G CA -0.192 44.868 45.100 -0.068 0.000 0.713 149 G HN 0.200 nan 8.290 nan 0.000 0.515 150 L N -0.002 121.164 121.223 -0.094 0.000 2.483 150 L HA 0.240 4.581 4.340 0.001 0.000 0.277 150 L C 1.577 178.340 176.870 -0.179 0.000 1.248 150 L CA -0.443 54.331 54.840 -0.109 0.000 0.825 150 L CB 0.170 42.166 42.059 -0.105 0.000 1.096 150 L HN 0.182 nan 8.230 nan 0.000 0.512 151 R N 1.615 121.951 120.500 -0.273 0.000 2.679 151 R HA 0.053 4.394 4.340 0.001 0.000 0.268 151 R C -1.610 174.393 176.300 -0.496 0.000 1.044 151 R CA -1.372 54.421 56.100 -0.511 0.000 1.105 151 R CB -0.136 29.488 30.300 -1.127 0.000 0.989 151 R HN 0.366 nan 8.270 nan 0.000 0.447 152 P HA -0.123 nan 4.420 nan 0.000 0.219 152 P C 0.460 177.693 177.300 -0.111 0.000 1.146 152 P CA 1.407 64.405 63.100 -0.169 0.000 0.808 152 P CB -0.078 31.607 31.700 -0.025 0.000 0.779 153 Y N -3.038 117.252 120.300 -0.016 0.000 2.470 153 Y HA 0.355 4.905 4.550 0.001 0.000 0.284 153 Y C 0.758 176.627 175.900 -0.051 0.000 1.188 153 Y CA -1.177 56.905 58.100 -0.029 0.000 1.269 153 Y CB -1.241 37.204 38.460 -0.026 0.000 1.094 153 Y HN -0.309 nan 8.280 nan 0.000 0.518 154 V N 2.744 122.555 119.914 -0.172 0.000 2.788 154 V HA -0.023 4.097 4.120 0.001 0.000 0.307 154 V C 0.105 176.156 176.094 -0.072 0.000 1.069 154 V CA -0.512 61.724 62.300 -0.106 0.000 1.173 154 V CB 0.491 32.244 31.823 -0.117 0.000 0.925 154 V HN 0.464 nan 8.190 nan 0.000 0.492 155 K N 6.965 127.291 120.400 -0.122 0.000 2.285 155 K HA 0.422 4.742 4.320 0.001 0.000 0.286 155 K C -0.303 176.291 176.600 -0.010 0.000 1.072 155 K CA -0.097 56.122 56.287 -0.113 0.000 0.913 155 K CB 0.760 33.151 32.500 -0.182 0.000 1.067 155 K HN 0.626 nan 8.250 nan 0.000 0.479 156 R N 2.395 122.797 120.500 -0.164 0.000 2.368 156 R HA 0.291 4.632 4.340 0.001 0.000 0.302 156 R C -0.910 175.098 176.300 -0.487 0.000 1.002 156 R CA -0.625 55.384 56.100 -0.151 0.000 0.929 156 R CB 0.760 31.008 30.300 -0.086 0.000 1.073 156 R HN 0.466 nan 8.270 nan 0.000 0.464 157 Y N 2.097 122.385 120.300 -0.020 0.000 2.488 157 Y HA 0.259 4.809 4.550 0.001 0.000 0.330 157 Y C -0.310 175.541 175.900 -0.082 0.000 1.013 157 Y CA -0.911 57.169 58.100 -0.032 0.000 1.304 157 Y CB 1.443 39.893 38.460 -0.016 0.000 1.098 157 Y HN 0.393 nan 8.280 nan 0.000 0.498 158 M N 5.134 124.699 119.600 -0.057 0.000 2.069 158 M HA 0.457 4.938 4.480 0.001 0.000 0.349 158 M C -1.463 174.716 176.300 -0.203 0.000 1.194 158 M CA -0.523 54.663 55.300 -0.190 0.000 1.081 158 M CB 0.331 32.795 32.600 -0.228 0.000 1.500 158 M HN 0.348 nan 8.290 nan 0.000 0.438 159 M N 6.246 125.724 119.600 -0.204 0.000 2.152 159 M HA 0.264 4.745 4.480 0.001 0.000 0.354 159 M C -1.302 174.909 176.300 -0.150 0.000 1.173 159 M CA -0.046 55.182 55.300 -0.119 0.000 1.110 159 M CB -0.964 31.599 32.600 -0.062 0.000 1.366 159 M HN 0.563 nan 8.290 nan 0.000 0.415 160 Y N 1.130 121.420 120.300 -0.016 0.000 2.335 160 Y HA 0.176 4.727 4.550 0.001 0.000 0.323 160 Y C 1.132 177.004 175.900 -0.048 0.000 1.224 160 Y CA -0.548 57.534 58.100 -0.030 0.000 1.241 160 Y CB 1.028 39.476 38.460 -0.020 0.000 1.235 160 Y HN 0.609 nan 8.280 nan 0.000 0.492 161 Q N 1.520 121.415 119.800 0.158 0.000 2.435 161 Q HA -0.264 4.076 4.340 0.001 0.000 0.312 161 Q C 0.360 176.332 176.000 -0.047 0.000 1.333 161 Q CA 0.564 56.381 55.803 0.024 0.000 0.883 161 Q CB -0.587 28.158 28.738 0.011 0.000 1.170 161 Q HN 0.680 nan 8.270 nan 0.000 0.443 162 Q N -0.969 118.762 119.800 -0.116 0.000 2.134 162 Q HA 0.297 4.637 4.340 0.001 0.000 0.195 162 Q C 1.244 176.930 176.000 -0.522 0.000 0.958 162 Q CA 1.272 56.909 55.803 -0.278 0.000 0.840 162 Q CB 0.297 28.854 28.738 -0.301 0.000 0.918 162 Q HN 0.684 nan 8.270 nan 0.000 0.467 166 A N 1.434 124.059 122.820 -0.325 0.000 2.239 166 A HA 0.459 4.780 4.320 0.001 0.000 0.209 166 A C 2.149 179.700 177.584 -0.055 0.000 1.171 166 A CA 1.094 53.045 52.037 -0.143 0.000 0.768 166 A CB -1.383 17.453 19.000 -0.274 0.000 0.790 166 A HN 0.617 nan 8.150 nan 0.000 0.478 167 G N -0.059 108.708 108.800 -0.055 0.000 2.408 167 G HA2 0.032 3.993 3.960 0.001 0.000 0.217 167 G HA3 0.032 3.993 3.960 0.001 0.000 0.217 167 G C 1.408 176.290 174.900 -0.030 0.000 1.150 167 G CA 1.066 46.147 45.100 -0.031 0.000 0.776 167 G HN 0.586 nan 8.290 nan 0.000 0.542 168 G N 0.288 109.078 108.800 -0.016 0.000 2.396 168 G HA2 -0.071 3.889 3.960 0.001 0.000 0.214 168 G HA3 -0.071 3.889 3.960 0.001 0.000 0.214 168 G C 1.841 176.727 174.900 -0.024 0.000 1.166 168 G CA 1.622 46.698 45.100 -0.039 0.000 0.793 168 G HN 0.356 nan 8.290 nan 0.000 0.533 169 T N 1.551 116.134 114.554 0.049 0.000 2.665 169 T HA -0.213 4.137 4.350 0.001 0.000 0.268 169 T C 2.689 177.372 174.700 -0.029 0.000 1.035 169 T CA 2.117 64.239 62.100 0.036 0.000 1.151 169 T CB -0.667 68.278 68.868 0.128 0.000 0.862 169 T HN 0.359 nan 8.240 nan 0.000 0.438 170 V N 0.396 120.286 119.914 -0.039 0.000 2.407 170 V HA -0.069 4.052 4.120 0.001 0.000 0.248 170 V C 2.315 178.354 176.094 -0.092 0.000 1.055 170 V CA 1.432 63.692 62.300 -0.067 0.000 1.049 170 V CB -1.192 30.593 31.823 -0.063 0.000 0.662 170 V HN 0.430 nan 8.190 nan 0.000 0.455 171 L N 0.123 121.295 121.223 -0.084 0.000 2.056 171 L HA -0.078 4.262 4.340 0.001 0.000 0.207 171 L C 3.011 179.813 176.870 -0.114 0.000 1.078 171 L CA 2.225 57.007 54.840 -0.096 0.000 0.749 171 L CB -0.584 41.420 42.059 -0.091 0.000 0.901 171 L HN 0.362 nan 8.230 nan 0.000 0.433 172 R N 0.422 120.853 120.500 -0.115 0.000 2.081 172 R HA -0.212 4.129 4.340 0.001 0.000 0.235 172 R C 2.311 178.526 176.300 -0.143 0.000 1.131 172 R CA 1.504 57.521 56.100 -0.139 0.000 0.960 172 R CB -0.328 29.887 30.300 -0.141 0.000 0.856 172 R HN 0.203 nan 8.270 nan 0.000 0.436 173 L N 0.863 122.004 121.223 -0.137 0.000 1.994 173 L HA -0.002 4.338 4.340 0.001 0.000 0.208 173 L C 2.388 179.119 176.870 -0.231 0.000 1.071 173 L CA 2.292 57.026 54.840 -0.176 0.000 0.745 173 L CB -0.960 41.002 42.059 -0.161 0.000 0.892 173 L HN 0.273 nan 8.230 nan 0.000 0.431 174 A N -0.479 122.210 122.820 -0.218 0.000 1.948 174 A HA -0.326 3.994 4.320 0.001 0.000 0.220 174 A C 2.457 179.921 177.584 -0.200 0.000 1.177 174 A CA 2.268 54.170 52.037 -0.226 0.000 0.636 174 A CB -0.760 18.138 19.000 -0.170 0.000 0.815 174 A HN 0.587 nan 8.150 nan 0.000 0.449 175 K N -0.616 119.689 120.400 -0.159 0.000 1.991 175 K HA -0.213 4.107 4.320 0.001 0.000 0.212 175 K C 1.408 177.923 176.600 -0.142 0.000 1.049 175 K CA 1.832 58.041 56.287 -0.129 0.000 0.932 175 K CB -0.254 32.178 32.500 -0.112 0.000 0.717 175 K HN 0.385 nan 8.250 nan 0.000 0.441 176 D N 0.711 121.018 120.400 -0.154 0.000 2.178 176 D HA -0.118 4.522 4.640 0.001 0.000 0.202 176 D C 1.990 178.182 176.300 -0.180 0.000 0.974 176 D CA 0.855 54.771 54.000 -0.141 0.000 0.841 176 D CB -0.027 40.698 40.800 -0.124 0.000 0.953 176 D HN 0.265 nan 8.370 nan 0.000 0.478 177 L N 0.548 121.609 121.223 -0.270 0.000 2.027 177 L HA -0.081 4.259 4.340 0.001 0.000 0.206 177 L C 2.574 179.228 176.870 -0.359 0.000 1.074 177 L CA 1.132 55.735 54.840 -0.395 0.000 0.745 177 L CB -0.515 41.167 42.059 -0.628 0.000 0.898 177 L HN -0.043 nan 8.230 nan 0.000 0.433 178 A N -0.091 122.562 122.820 -0.278 0.000 1.930 178 A HA -0.187 4.133 4.320 0.001 0.000 0.217 178 A C 2.153 179.666 177.584 -0.118 0.000 1.175 178 A CA 1.491 53.411 52.037 -0.195 0.000 0.627 178 A CB -0.374 18.540 19.000 -0.143 0.000 0.815 178 A HN 0.450 nan 8.150 nan 0.000 0.443 179 E N -1.075 119.064 120.200 -0.102 0.000 2.285 179 E HA -0.099 4.251 4.350 0.001 0.000 0.194 179 E C 1.269 177.842 176.600 -0.045 0.000 0.997 179 E CA 0.783 57.147 56.400 -0.060 0.000 0.845 179 E CB -0.037 29.630 29.700 -0.054 0.000 0.782 179 E HN 0.615 nan 8.360 nan 0.000 0.491 180 N N 0.229 118.895 118.700 -0.057 0.000 2.282 180 N HA 0.006 4.746 4.740 0.001 0.000 0.185 180 N C -0.752 174.751 175.510 -0.010 0.000 1.099 180 N CA 0.129 53.161 53.050 -0.031 0.000 0.878 180 N CB 0.620 39.089 38.487 -0.031 0.000 0.993 180 N HN -0.067 nan 8.380 nan 0.000 0.481 181 N N 0.911 119.601 118.700 -0.018 0.000 2.491 181 N HA 0.060 4.801 4.740 0.001 0.000 0.274 181 N C -1.295 174.231 175.510 0.028 0.000 1.023 181 N CA -0.409 52.657 53.050 0.026 0.000 0.902 181 N CB 1.944 40.470 38.487 0.065 0.000 1.267 181 N HN 0.113 nan 8.380 nan 0.000 0.503 182 K N 0.757 121.179 120.400 0.038 0.000 2.453 182 K HA 0.104 4.425 4.320 0.001 0.000 0.280 182 K C 1.086 177.719 176.600 0.056 0.000 1.045 182 K CA 1.110 57.419 56.287 0.038 0.000 1.059 182 K CB 0.044 32.565 32.500 0.034 0.000 0.901 182 K HN 0.772 nan 8.250 nan 0.000 0.475 183 G N 2.334 111.168 108.800 0.057 0.000 2.267 183 G HA2 -0.345 3.615 3.960 0.001 0.000 0.257 183 G HA3 -0.345 3.615 3.960 0.001 0.000 0.257 183 G C 0.224 175.187 174.900 0.105 0.000 0.998 183 G CA 0.150 45.300 45.100 0.082 0.000 0.620 183 G HN 0.961 nan 8.290 nan 0.000 0.529 184 A N 0.520 123.396 122.820 0.093 0.000 2.531 184 A HA 0.583 4.903 4.320 0.001 0.000 0.236 184 A C 0.666 178.286 177.584 0.059 0.000 1.062 184 A CA 0.609 52.720 52.037 0.124 0.000 0.760 184 A CB 0.229 19.258 19.000 0.047 0.000 0.995 184 A HN 0.460 nan 8.150 nan 0.000 0.501 185 R N 1.821 122.364 120.500 0.070 0.000 2.502 185 R HA 0.416 4.756 4.340 0.001 0.000 0.298 185 R C -1.622 174.623 176.300 -0.091 0.000 1.018 185 R CA -0.524 55.541 56.100 -0.060 0.000 0.899 185 R CB 1.466 31.744 30.300 -0.037 0.000 1.181 185 R HN 0.454 nan 8.270 nan 0.000 0.444 186 V N 4.381 124.190 119.914 -0.174 0.000 2.394 186 V HA 0.324 4.445 4.120 0.001 0.000 0.282 186 V C 0.045 176.027 176.094 -0.188 0.000 1.031 186 V CA -0.956 61.267 62.300 -0.128 0.000 0.881 186 V CB 1.609 33.331 31.823 -0.168 0.000 0.982 186 V HN 0.481 nan 8.190 nan 0.000 0.451 187 L N 7.018 128.165 121.223 -0.128 0.000 2.276 187 L HA 0.590 4.931 4.340 0.001 0.000 0.286 187 L C -0.334 176.479 176.870 -0.095 0.000 1.061 187 L CA 0.329 55.083 54.840 -0.142 0.000 0.807 187 L CB 1.395 43.391 42.059 -0.106 0.000 1.177 187 L HN 0.449 nan 8.230 nan 0.000 0.429 188 V N 6.256 126.106 119.914 -0.107 0.000 2.357 188 V HA 0.500 4.621 4.120 0.001 0.000 0.284 188 V C -0.419 175.633 176.094 -0.070 0.000 1.018 188 V CA -0.609 61.641 62.300 -0.084 0.000 0.841 188 V CB 1.640 33.406 31.823 -0.094 0.000 0.991 188 V HN 0.540 nan 8.190 nan 0.000 0.437 189 V N 4.127 124.008 119.914 -0.055 0.000 2.444 189 V HA 0.395 4.515 4.120 0.001 0.000 0.294 189 V C -0.296 175.774 176.094 -0.039 0.000 1.022 189 V CA -0.412 61.860 62.300 -0.047 0.000 0.850 189 V CB 1.724 33.522 31.823 -0.042 0.000 0.992 189 V HN 0.947 nan 8.190 nan 0.000 0.426 190 C N 3.676 122.962 119.300 -0.023 0.000 2.298 190 C HA 0.720 5.181 4.460 0.001 0.000 0.323 190 C C 0.516 175.513 174.990 0.012 0.000 1.284 190 C CA -0.367 58.643 59.018 -0.014 0.000 1.577 190 C CB 0.786 28.524 27.740 -0.003 0.000 2.249 190 C HN 0.849 nan 8.230 nan 0.000 0.497 191 S N 3.173 118.876 115.700 0.004 0.000 2.707 191 S HA 0.511 4.982 4.470 0.001 0.000 0.303 191 S C -1.156 173.452 174.600 0.013 0.000 1.132 191 S CA -0.305 57.907 58.200 0.019 0.000 1.046 191 S CB 0.360 63.567 63.200 0.012 0.000 1.004 191 S HN 0.748 nan 8.310 nan 0.000 0.483 192 E N 3.236 123.447 120.200 0.018 0.000 2.216 192 E HA 0.406 4.757 4.350 0.001 0.000 0.260 192 E C -1.166 175.446 176.600 0.020 0.000 0.880 192 E CA -0.557 55.844 56.400 0.003 0.000 0.765 192 E CB 1.973 31.656 29.700 -0.028 0.000 1.174 192 E HN 0.405 nan 8.360 nan 0.000 0.417 193 V N 2.375 122.301 119.914 0.019 0.000 2.448 193 V HA 0.203 4.323 4.120 0.001 0.000 0.295 193 V C 1.301 177.436 176.094 0.069 0.000 1.025 193 V CA -0.512 61.809 62.300 0.036 0.000 0.859 193 V CB 1.571 33.369 31.823 -0.041 0.000 0.988 193 V HN 0.808 nan 8.190 nan 0.000 0.431 194 T N 0.786 115.418 114.554 0.131 0.000 3.129 194 T HA 0.060 4.411 4.350 0.001 0.000 0.251 194 T C 1.754 176.608 174.700 0.257 0.000 1.117 194 T CA 0.715 62.934 62.100 0.199 0.000 1.034 194 T CB 0.183 69.208 68.868 0.261 0.000 0.968 194 T HN 0.741 nan 8.240 nan 0.000 0.526 195 A N 1.175 124.126 122.820 0.218 0.000 1.997 195 A HA -0.061 4.259 4.320 0.001 0.000 0.221 195 A C 2.481 180.176 177.584 0.185 0.000 1.172 195 A CA 1.772 53.937 52.037 0.214 0.000 0.645 195 A CB -1.211 17.873 19.000 0.139 0.000 0.813 195 A HN 0.501 nan 8.150 nan 0.000 0.454 196 V N 0.072 120.072 119.914 0.143 0.000 2.719 196 V HA -0.106 4.014 4.120 0.001 0.000 0.252 196 V C 2.470 178.666 176.094 0.170 0.000 1.065 196 V CA 2.643 65.015 62.300 0.120 0.000 1.086 196 V CB -0.405 31.462 31.823 0.074 0.000 0.700 196 V HN 0.851 nan 8.190 nan 0.000 0.467 197 T N -3.584 111.117 114.554 0.246 0.000 2.990 197 T HA 0.170 4.520 4.350 0.001 0.000 0.249 197 T C 0.652 175.519 174.700 0.279 0.000 1.039 197 T CA -0.224 62.049 62.100 0.289 0.000 1.036 197 T CB -0.394 68.731 68.868 0.427 0.000 0.994 197 T HN 0.304 nan 8.240 nan 0.000 0.489 198 F N 4.550 124.610 119.950 0.183 0.000 2.629 198 F HA 0.320 4.848 4.527 0.001 0.000 0.377 198 F C 0.646 176.537 175.800 0.152 0.000 1.101 198 F CA -0.176 57.937 58.000 0.189 0.000 1.301 198 F CB 0.492 39.621 39.000 0.215 0.000 1.062 198 F HN 0.328 nan 8.300 nan 0.000 0.583 199 R N 4.073 124.406 120.500 -0.279 0.000 2.690 199 R HA 0.557 4.898 4.340 0.001 0.000 0.269 199 R C -0.706 175.474 176.300 -0.199 0.000 1.037 199 R CA -0.832 55.213 56.100 -0.092 0.000 0.877 199 R CB 0.384 30.647 30.300 -0.062 0.000 1.255 199 R HN 0.808 nan 8.270 nan 0.000 0.467 200 G N 1.047 109.798 108.800 -0.082 0.000 2.667 200 G HA2 0.416 4.377 3.960 0.001 0.000 0.250 200 G HA3 0.416 4.377 3.960 0.001 0.000 0.250 200 G C -2.248 172.609 174.900 -0.072 0.000 1.212 200 G CA -1.042 43.937 45.100 -0.201 0.000 0.874 200 G HN 0.515 nan 8.290 nan 0.000 0.561 201 P HA 0.357 nan 4.420 nan 0.000 0.286 201 P C -0.822 176.345 177.300 -0.221 0.000 1.261 201 P CA -0.421 62.523 63.100 -0.261 0.000 0.821 201 P CB 1.949 33.296 31.700 -0.588 0.000 1.013 202 S N 0.826 116.379 115.700 -0.245 0.000 2.614 202 S HA 0.277 4.747 4.470 0.001 0.000 0.275 202 S C 0.649 175.144 174.600 -0.174 0.000 1.161 202 S CA -0.615 57.414 58.200 -0.285 0.000 0.969 202 S CB 0.591 63.395 63.200 -0.660 0.000 1.059 202 S HN 0.482 nan 8.310 nan 0.000 0.482 203 D N 3.113 123.445 120.400 -0.112 0.000 2.350 203 D HA -0.095 4.545 4.640 0.001 0.000 0.216 203 D C 1.306 177.528 176.300 -0.131 0.000 0.968 203 D CA 1.452 55.406 54.000 -0.076 0.000 0.894 203 D CB -0.491 40.285 40.800 -0.040 0.000 0.909 203 D HN 0.555 nan 8.370 nan 0.000 0.520 204 T N -3.704 110.708 114.554 -0.236 0.000 3.145 204 T HA 0.086 4.436 4.350 0.001 0.000 0.255 204 T C 0.304 174.596 174.700 -0.681 0.000 1.039 204 T CA -0.413 61.458 62.100 -0.381 0.000 0.928 204 T CB -0.283 68.355 68.868 -0.384 0.000 1.029 204 T HN 0.194 nan 8.240 nan 0.000 0.554 205 H N 0.951 119.945 119.070 -0.127 0.000 2.616 205 H HA 0.370 4.927 4.556 0.001 0.000 0.229 205 H C 0.881 176.187 175.328 -0.038 0.000 1.418 205 H CA -0.524 55.481 56.048 -0.072 0.000 1.248 205 H CB 0.319 29.986 29.762 -0.157 0.000 1.822 205 H HN 0.225 nan 8.280 nan 0.000 0.522 206 L N 0.254 121.500 121.223 0.039 0.000 2.131 206 L HA -0.199 4.142 4.340 0.001 0.000 0.210 206 L C 2.252 179.163 176.870 0.068 0.000 1.092 206 L CA 1.474 56.344 54.840 0.051 0.000 0.759 206 L CB -0.141 41.938 42.059 0.033 0.000 0.903 206 L HN 0.367 nan 8.230 nan 0.000 0.435 207 D N -0.828 119.625 120.400 0.088 0.000 2.104 207 D HA -0.248 4.392 4.640 0.001 0.000 0.194 207 D C 2.167 178.505 176.300 0.064 0.000 0.994 207 D CA 1.693 55.745 54.000 0.087 0.000 0.830 207 D CB -0.581 40.297 40.800 0.131 0.000 0.959 207 D HN 0.191 nan 8.370 nan 0.000 0.452 208 S N -0.671 115.093 115.700 0.107 0.000 2.382 208 S HA -0.114 4.357 4.470 0.001 0.000 0.228 208 S C 1.897 176.502 174.600 0.009 0.000 1.027 208 S CA 0.676 58.925 58.200 0.083 0.000 0.991 208 S CB -0.520 62.811 63.200 0.218 0.000 0.823 208 S HN 0.242 nan 8.310 nan 0.000 0.469 209 L N 1.621 122.859 121.223 0.025 0.000 2.083 209 L HA 0.010 4.350 4.340 0.001 0.000 0.209 209 L C 2.368 179.261 176.870 0.039 0.000 1.083 209 L CA 1.491 56.329 54.840 -0.003 0.000 0.752 209 L CB -0.719 41.375 42.059 0.059 0.000 0.899 209 L HN 0.216 nan 8.230 nan 0.000 0.433 210 V N 0.009 119.931 119.914 0.015 0.000 2.282 210 V HA -0.300 3.821 4.120 0.001 0.000 0.249 210 V C 2.600 178.547 176.094 -0.245 0.000 1.057 210 V CA 1.966 64.237 62.300 -0.047 0.000 1.032 210 V CB -1.577 30.213 31.823 -0.054 0.000 0.645 210 V HN 0.657 nan 8.190 nan 0.000 0.447 211 G N -0.933 107.613 108.800 -0.423 0.000 2.469 211 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 211 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 211 G C 1.420 175.855 174.900 -0.775 0.000 1.136 211 G CA 0.703 45.186 45.100 -1.028 0.000 0.759 211 G HN 0.492 nan 8.290 nan 0.000 0.562 212 Q N 0.359 119.950 119.800 -0.348 0.000 2.224 212 Q HA 0.087 4.427 4.340 0.001 0.000 0.203 212 Q C 2.751 178.786 176.000 0.058 0.000 0.970 212 Q CA 1.194 56.857 55.803 -0.233 0.000 0.865 212 Q CB -0.508 27.899 28.738 -0.551 0.000 0.922 212 Q HN 0.508 nan 8.270 nan 0.000 0.445 213 A N -0.058 122.845 122.820 0.139 0.000 1.975 213 A HA 0.030 4.350 4.320 0.001 0.000 0.215 213 A C 2.032 179.532 177.584 -0.140 0.000 1.170 213 A CA 0.612 52.642 52.037 -0.011 0.000 0.656 213 A CB -0.165 18.710 19.000 -0.208 0.000 0.821 213 A HN 0.292 nan 8.150 nan 0.000 0.449 214 L N -1.564 119.531 121.223 -0.213 0.000 2.357 214 L HA 0.227 4.567 4.340 0.001 0.000 0.211 214 L C -0.100 176.792 176.870 0.036 0.000 1.075 214 L CA -0.299 54.460 54.840 -0.136 0.000 0.830 214 L CB -0.171 41.795 42.059 -0.155 0.000 0.996 214 L HN 0.174 nan 8.230 nan 0.000 0.467 215 F N 0.922 120.824 119.950 -0.081 0.000 2.429 215 F HA 0.552 5.079 4.527 0.001 0.000 0.348 215 F C 0.898 176.670 175.800 -0.046 0.000 1.109 215 F CA -1.268 56.691 58.000 -0.068 0.000 1.232 215 F CB 0.376 39.325 39.000 -0.085 0.000 1.157 215 F HN -0.186 nan 8.300 nan 0.000 0.564 216 G N 1.436 110.336 108.800 0.166 0.000 2.694 216 G HA2 0.528 4.488 3.960 0.001 0.000 0.290 216 G HA3 0.528 4.488 3.960 0.001 0.000 0.290 216 G C -1.754 173.198 174.900 0.087 0.000 1.386 216 G CA -0.853 44.306 45.100 0.098 0.000 0.872 216 G HN 0.364 nan 8.290 nan 0.000 0.475 217 D N -0.861 119.610 120.400 0.118 0.000 2.277 217 D HA 0.730 5.371 4.640 0.001 0.000 0.250 217 D C 0.485 176.835 176.300 0.083 0.000 1.032 217 D CA 0.396 54.461 54.000 0.107 0.000 0.947 217 D CB 1.812 42.705 40.800 0.154 0.000 1.159 217 D HN 0.908 nan 8.370 nan 0.000 0.460 218 G N -1.304 107.531 108.800 0.060 0.000 2.340 218 G HA2 0.575 4.536 3.960 0.001 0.000 0.298 218 G HA3 0.575 4.536 3.960 0.001 0.000 0.298 218 G C -1.915 173.076 174.900 0.153 0.000 1.498 218 G CA -0.334 44.825 45.100 0.098 0.000 0.847 218 G HN 0.577 nan 8.290 nan 0.000 0.594 219 A N -0.730 122.230 122.820 0.233 0.000 2.413 219 A HA 1.105 5.425 4.320 0.001 0.000 0.307 219 A C 0.067 177.731 177.584 0.134 0.000 1.087 219 A CA 0.160 52.291 52.037 0.156 0.000 0.750 219 A CB 1.727 20.761 19.000 0.057 0.000 1.296 219 A HN 2.517 nan 8.150 nan 0.000 0.423 220 A N 0.087 122.936 122.820 0.047 0.000 2.498 220 A HA 0.938 5.258 4.320 0.001 0.000 0.298 220 A C -0.375 177.160 177.584 -0.082 0.000 1.075 220 A CA -0.012 51.955 52.037 -0.117 0.000 0.714 220 A CB 1.536 20.466 19.000 -0.117 0.000 1.299 220 A HN 2.462 nan 8.150 nan 0.000 0.407 221 A N 1.008 123.761 122.820 -0.113 0.000 2.435 221 A HA 0.832 5.152 4.320 0.001 0.000 0.304 221 A C -1.039 176.485 177.584 -0.100 0.000 1.064 221 A CA -0.429 51.553 52.037 -0.091 0.000 0.727 221 A CB 0.928 19.878 19.000 -0.083 0.000 1.284 221 A HN 0.956 nan 8.150 nan 0.000 0.415 222 L N 1.654 122.814 121.223 -0.105 0.000 2.309 222 L HA 0.651 4.991 4.340 0.001 0.000 0.261 222 L C -0.932 175.828 176.870 -0.183 0.000 1.021 222 L CA -0.887 53.883 54.840 -0.117 0.000 0.823 222 L CB 1.844 43.846 42.059 -0.095 0.000 1.366 222 L HN 0.453 nan 8.230 nan 0.000 0.423 223 I N 2.131 122.552 120.570 -0.248 0.000 2.389 223 I HA 0.466 4.636 4.170 0.001 0.000 0.288 223 I C -0.505 175.414 176.117 -0.330 0.000 0.999 223 I CA -0.478 60.559 61.300 -0.438 0.000 1.129 223 I CB 1.989 39.501 38.000 -0.813 0.000 1.288 223 I HN 0.201 nan 8.210 nan 0.000 0.444 224 V N 5.007 124.749 119.914 -0.287 0.000 2.604 224 V HA 0.940 5.061 4.120 0.001 0.000 0.305 224 V C 0.270 176.254 176.094 -0.182 0.000 1.043 224 V CA -0.425 61.762 62.300 -0.188 0.000 0.888 224 V CB 2.006 33.739 31.823 -0.149 0.000 0.995 224 V HN 0.958 nan 8.190 nan 0.000 0.429 225 G N 2.057 110.787 108.800 -0.116 0.000 2.673 225 G HA2 0.603 4.563 3.960 0.001 0.000 0.292 225 G HA3 0.603 4.563 3.960 0.001 0.000 0.292 225 G C -1.144 173.735 174.900 -0.034 0.000 1.450 225 G CA -0.439 44.617 45.100 -0.073 0.000 0.837 225 G HN 0.603 nan 8.290 nan 0.000 0.505 226 S N 0.036 115.723 115.700 -0.022 0.000 2.722 226 S HA 0.575 5.045 4.470 0.001 0.000 0.292 226 S C -0.540 174.071 174.600 0.018 0.000 1.135 226 S CA -0.445 57.753 58.200 -0.004 0.000 1.003 226 S CB 1.089 64.283 63.200 -0.010 0.000 1.067 226 S HN 0.745 nan 8.310 nan 0.000 0.546 227 D N 0.727 121.140 120.400 0.020 0.000 2.737 227 D HA -0.094 4.547 4.640 0.001 0.000 0.238 227 D C -2.528 173.796 176.300 0.040 0.000 1.157 227 D CA 0.143 54.159 54.000 0.027 0.000 0.694 227 D CB -1.695 39.120 40.800 0.026 0.000 1.021 227 D HN 0.240 nan 8.370 nan 0.000 0.420 228 P HA 0.036 nan 4.420 nan 0.000 0.267 228 P C 0.215 177.544 177.300 0.049 0.000 1.200 228 P CA -0.323 62.812 63.100 0.060 0.000 0.772 228 P CB 0.658 32.387 31.700 0.048 0.000 0.855 229 V N 4.822 124.769 119.914 0.054 0.000 2.389 229 V HA 0.181 4.302 4.120 0.001 0.000 0.264 229 V C -1.925 174.176 176.094 0.012 0.000 1.049 229 V CA -1.819 60.497 62.300 0.026 0.000 0.932 229 V CB 0.282 32.116 31.823 0.018 0.000 1.011 229 V HN 0.536 nan 8.190 nan 0.000 0.475 230 P HA 0.104 nan 4.420 nan 0.000 0.265 230 P C 0.288 177.583 177.300 -0.008 0.000 1.193 230 P CA 0.459 63.559 63.100 -0.000 0.000 0.765 230 P CB 0.377 32.076 31.700 -0.002 0.000 0.823 231 E N 1.302 121.495 120.200 -0.011 0.000 3.286 231 E HA -0.176 4.175 4.350 0.001 0.000 0.292 231 E C 0.557 177.142 176.600 -0.024 0.000 0.928 231 E CA 0.839 57.228 56.400 -0.018 0.000 0.982 231 E CB -1.644 28.045 29.700 -0.019 0.000 1.500 231 E HN 0.446 nan 8.360 nan 0.000 0.441 232 I N -1.192 119.364 120.570 -0.024 0.000 4.193 232 I HA 0.164 4.335 4.170 0.001 0.000 0.287 232 I C 0.676 176.768 176.117 -0.042 0.000 1.175 232 I CA 0.484 61.758 61.300 -0.044 0.000 1.320 232 I CB -0.022 37.947 38.000 -0.051 0.000 1.523 232 I HN -0.080 nan 8.210 nan 0.000 0.450 233 E N 1.995 122.198 120.200 0.005 0.000 2.202 233 E HA 0.416 4.767 4.350 0.001 0.000 0.272 233 E C -0.482 176.150 176.600 0.053 0.000 0.951 233 E CA -0.471 55.971 56.400 0.070 0.000 0.813 233 E CB 2.205 31.993 29.700 0.147 0.000 1.151 233 E HN -0.014 nan 8.360 nan 0.000 0.398 234 K N 3.225 123.663 120.400 0.062 0.000 2.575 234 K HA 0.321 4.642 4.320 0.001 0.000 0.236 234 K C -2.643 173.956 176.600 -0.003 0.000 0.976 234 K CA -1.988 54.307 56.287 0.013 0.000 0.985 234 K CB 1.613 34.110 32.500 -0.004 0.000 1.198 234 K HN 0.213 nan 8.250 nan 0.000 0.464 235 P HA -0.033 nan 4.420 nan 0.000 0.264 235 P C 0.053 177.287 177.300 -0.109 0.000 1.179 235 P CA 0.417 63.493 63.100 -0.040 0.000 0.763 235 P CB 0.670 32.346 31.700 -0.041 0.000 0.806 236 I N 0.439 120.919 120.570 -0.150 0.000 3.673 236 I HA 0.189 4.359 4.170 0.001 0.000 0.281 236 I C 0.370 176.107 176.117 -0.633 0.000 1.182 236 I CA 0.518 61.592 61.300 -0.376 0.000 1.391 236 I CB 0.210 38.023 38.000 -0.313 0.000 1.383 236 I HN 0.208 nan 8.210 nan 0.000 0.456 237 F N 0.244 120.182 119.950 -0.020 0.000 2.626 237 F HA 0.442 4.970 4.527 0.001 0.000 0.311 237 F C -0.565 175.244 175.800 0.015 0.000 1.088 237 F CA -0.810 57.196 58.000 0.011 0.000 0.949 237 F CB 1.854 40.884 39.000 0.049 0.000 1.322 237 F HN -0.227 nan 8.300 nan 0.000 0.461 238 E N 2.108 122.456 120.200 0.246 0.000 2.238 238 E HA 0.503 4.853 4.350 0.001 0.000 0.267 238 E C -1.143 175.548 176.600 0.151 0.000 0.887 238 E CA -0.903 55.582 56.400 0.141 0.000 0.769 238 E CB 2.635 32.385 29.700 0.082 0.000 1.187 238 E HN 0.433 nan 8.360 nan 0.000 0.416 239 M N 2.437 122.095 119.600 0.097 0.000 2.209 239 M HA 0.201 4.681 4.480 0.001 0.000 0.355 239 M C 0.263 176.618 176.300 0.091 0.000 1.171 239 M CA -0.254 55.088 55.300 0.070 0.000 1.069 239 M CB 1.497 34.105 32.600 0.012 0.000 1.622 239 M HN 0.410 nan 8.290 nan 0.000 0.459 240 V N 2.115 122.106 119.914 0.128 0.000 3.151 240 V HA 0.225 4.346 4.120 0.001 0.000 0.241 240 V C -0.447 175.761 176.094 0.190 0.000 1.173 240 V CA 0.305 62.706 62.300 0.170 0.000 1.154 240 V CB 0.461 32.437 31.823 0.255 0.000 0.898 240 V HN 0.902 nan 8.190 nan 0.000 0.473 241 W N 0.169 121.413 121.300 -0.094 0.000 3.363 241 W HA 0.555 5.215 4.660 0.001 0.000 0.306 241 W C -0.833 175.587 176.519 -0.166 0.000 1.253 241 W CA 0.034 57.296 57.345 -0.138 0.000 1.195 241 W CB 1.536 30.876 29.460 -0.201 0.000 1.366 241 W HN 0.060 nan 8.180 nan 0.000 0.551 242 T N 1.145 115.277 114.554 -0.704 0.000 2.865 242 T HA 0.947 5.297 4.350 0.001 0.000 0.294 242 T C -0.919 173.009 174.700 -1.287 0.000 1.119 242 T CA -0.387 61.300 62.100 -0.688 0.000 1.007 242 T CB 1.663 70.288 68.868 -0.407 0.000 1.225 242 T HN 1.348 nan 8.240 nan 0.000 0.515 243 A N 0.434 122.782 122.820 -0.787 0.000 2.610 243 A HA 0.818 5.138 4.320 0.001 0.000 0.291 243 A C -1.545 175.867 177.584 -0.286 0.000 1.086 243 A CA -0.826 50.850 52.037 -0.602 0.000 0.677 243 A CB 1.960 20.648 19.000 -0.520 0.000 1.278 243 A HN 0.968 nan 8.150 nan 0.000 0.414 244 Q N 0.265 119.936 119.800 -0.214 0.000 2.315 244 Q HA 0.680 5.020 4.340 0.001 0.000 0.273 244 Q C -1.482 174.443 176.000 -0.125 0.000 1.053 244 Q CA -0.298 55.404 55.803 -0.169 0.000 0.817 244 Q CB 2.431 31.055 28.738 -0.189 0.000 1.326 244 Q HN 0.903 nan 8.270 nan 0.000 0.423 245 T N 2.661 117.152 114.554 -0.104 0.000 2.843 245 T HA 0.609 4.959 4.350 0.001 0.000 0.302 245 T C -1.488 173.168 174.700 -0.073 0.000 1.232 245 T CA -0.419 61.641 62.100 -0.066 0.000 1.009 245 T CB 1.089 69.950 68.868 -0.011 0.000 1.254 245 T HN 0.518 nan 8.240 nan 0.000 0.504 246 I N 2.674 123.216 120.570 -0.048 0.000 2.362 246 I HA 0.577 4.747 4.170 0.001 0.000 0.289 246 I C 0.642 176.753 176.117 -0.010 0.000 0.994 246 I CA -0.913 60.365 61.300 -0.036 0.000 1.158 246 I CB 1.545 39.528 38.000 -0.029 0.000 1.315 246 I HN 0.763 nan 8.210 nan 0.000 0.451 247 A N 8.988 131.808 122.820 -0.001 0.000 2.498 247 A HA 0.438 4.758 4.320 0.001 0.000 0.239 247 A C -2.257 175.331 177.584 0.006 0.000 1.068 247 A CA -0.883 51.156 52.037 0.003 0.000 0.766 247 A CB -0.524 18.477 19.000 0.001 0.000 1.003 247 A HN 0.430 nan 8.150 nan 0.000 0.497 248 P HA 0.148 nan 4.420 nan 0.000 0.272 248 P C -0.634 176.671 177.300 0.009 0.000 1.230 248 P CA 0.034 63.139 63.100 0.008 0.000 0.788 248 P CB 0.327 32.031 31.700 0.007 0.000 0.949 249 D N -0.253 120.154 120.400 0.012 0.000 2.723 249 D HA -0.117 4.523 4.640 0.001 0.000 0.236 249 D C 0.106 176.417 176.300 0.019 0.000 1.138 249 D CA 1.469 55.478 54.000 0.014 0.000 0.676 249 D CB -1.757 39.049 40.800 0.010 0.000 1.069 249 D HN 0.553 nan 8.370 nan 0.000 0.430 250 S N -1.727 113.987 115.700 0.024 0.000 2.937 250 S HA 0.146 4.617 4.470 0.001 0.000 0.252 250 S C 0.260 174.888 174.600 0.046 0.000 1.022 250 S CA -0.606 57.614 58.200 0.033 0.000 1.079 250 S CB 0.979 64.197 63.200 0.031 0.000 1.035 250 S HN 0.253 nan 8.310 nan 0.000 0.594 251 E N 1.601 121.825 120.200 0.041 0.000 2.480 251 E HA 0.368 4.718 4.350 0.001 0.000 0.258 251 E C 1.274 177.911 176.600 0.061 0.000 0.984 251 E CA 1.206 57.635 56.400 0.049 0.000 0.930 251 E CB -0.351 29.373 29.700 0.040 0.000 0.936 251 E HN 0.642 nan 8.360 nan 0.000 0.466 252 G N 3.027 111.873 108.800 0.077 0.000 2.168 252 G HA2 -0.397 3.563 3.960 0.001 0.000 0.263 252 G HA3 -0.397 3.563 3.960 0.001 0.000 0.263 252 G C 0.954 175.920 174.900 0.109 0.000 0.977 252 G CA 0.622 45.780 45.100 0.096 0.000 0.659 252 G HN 0.799 nan 8.290 nan 0.000 0.533 253 A N -0.653 122.227 122.820 0.100 0.000 1.917 253 A HA 0.325 4.645 4.320 0.001 0.000 0.219 253 A C 1.253 178.924 177.584 0.145 0.000 1.182 253 A CA 1.685 53.787 52.037 0.108 0.000 0.633 253 A CB -0.051 19.001 19.000 0.087 0.000 0.819 253 A HN 1.074 nan 8.150 nan 0.000 0.448 254 I N 0.253 120.923 120.570 0.166 0.000 2.542 254 I HA 0.270 4.441 4.170 0.001 0.000 0.278 254 I C -1.802 174.422 176.117 0.180 0.000 1.069 254 I CA -0.577 60.854 61.300 0.219 0.000 1.100 254 I CB 1.690 39.846 38.000 0.259 0.000 1.204 254 I HN -0.011 nan 8.210 nan 0.000 0.470 255 D N 4.062 124.547 120.400 0.142 0.000 2.269 255 D HA 0.755 5.396 4.640 0.001 0.000 0.244 255 D C -0.093 176.057 176.300 -0.251 0.000 0.992 255 D CA -0.225 53.763 54.000 -0.021 0.000 0.894 255 D CB 2.639 43.456 40.800 0.029 0.000 1.248 255 D HN 0.604 nan 8.370 nan 0.000 0.468 256 G N 0.843 109.304 108.800 -0.564 0.000 2.711 256 G HA2 0.399 4.359 3.960 0.001 0.000 0.288 256 G HA3 0.399 4.359 3.960 0.001 0.000 0.288 256 G C -1.302 173.189 174.900 -0.682 0.000 1.451 256 G CA -0.556 44.045 45.100 -0.832 0.000 1.186 256 G HN 0.331 nan 8.290 nan 0.000 0.560 257 H N 2.018 121.017 119.070 -0.119 0.000 2.466 257 H HA 0.396 4.952 4.556 0.001 0.000 0.338 257 H C -0.756 174.524 175.328 -0.080 0.000 1.091 257 H CA -0.794 55.216 56.048 -0.062 0.000 1.207 257 H CB 2.596 32.359 29.762 0.001 0.000 1.466 257 H HN 0.396 nan 8.280 nan 0.000 0.493 258 L N 4.601 125.844 121.223 0.034 0.000 2.261 258 L HA 0.270 4.611 4.340 0.001 0.000 0.289 258 L C -0.090 176.786 176.870 0.011 0.000 1.059 258 L CA -0.158 54.679 54.840 -0.005 0.000 0.816 258 L CB -0.169 41.870 42.059 -0.034 0.000 1.191 258 L HN 0.443 nan 8.230 nan 0.000 0.431 259 R N 2.895 123.400 120.500 0.008 0.000 3.006 259 R HA 0.354 4.694 4.340 0.001 0.000 0.235 259 R C 0.769 177.060 176.300 -0.014 0.000 1.362 259 R CA -0.706 55.393 56.100 -0.002 0.000 1.067 259 R CB 0.438 30.740 30.300 0.004 0.000 1.396 259 R HN 0.558 nan 8.270 nan 0.000 0.504 260 E N 0.657 120.846 120.200 -0.018 0.000 2.268 260 E HA -0.073 4.277 4.350 0.001 0.000 0.195 260 E C 0.843 177.432 176.600 -0.018 0.000 0.995 260 E CA 1.377 57.767 56.400 -0.017 0.000 0.836 260 E CB 0.118 29.807 29.700 -0.017 0.000 0.763 260 E HN 0.542 nan 8.360 nan 0.000 0.491 261 A N 0.672 123.476 122.820 -0.027 0.000 2.415 261 A HA 0.462 4.782 4.320 0.001 0.000 0.248 261 A C 0.834 178.400 177.584 -0.031 0.000 1.299 261 A CA 0.564 52.577 52.037 -0.039 0.000 0.899 261 A CB -0.186 18.767 19.000 -0.078 0.000 0.997 261 A HN 0.257 nan 8.150 nan 0.000 0.506 262 G N -1.042 107.751 108.800 -0.011 0.000 2.548 262 G HA2 0.084 4.044 3.960 0.001 0.000 0.208 262 G HA3 0.084 4.044 3.960 0.001 0.000 0.208 262 G C -0.663 174.239 174.900 0.002 0.000 1.308 262 G CA -0.285 44.819 45.100 0.007 0.000 0.924 262 G HN 1.116 nan 8.290 nan 0.000 0.540 263 L N 1.655 122.890 121.223 0.020 0.000 2.265 263 L HA 0.711 5.052 4.340 0.001 0.000 0.288 263 L C 1.118 177.983 176.870 -0.007 0.000 1.058 263 L CA 0.602 55.432 54.840 -0.016 0.000 0.809 263 L CB 0.913 42.972 42.059 0.000 0.000 1.179 263 L HN 1.257 nan 8.230 nan 0.000 0.429 264 T N 1.429 115.939 114.554 -0.074 0.000 2.888 264 T HA 0.650 5.000 4.350 0.001 0.000 0.284 264 T C -0.408 174.115 174.700 -0.296 0.000 1.017 264 T CA -0.503 61.545 62.100 -0.087 0.000 1.022 264 T CB 1.008 69.874 68.868 -0.005 0.000 1.013 264 T HN 0.259 nan 8.240 nan 0.000 0.465 265 F N 1.319 121.071 119.950 -0.329 0.000 2.495 265 F HA 0.491 5.018 4.527 0.001 0.000 0.327 265 F C 0.554 176.001 175.800 -0.588 0.000 1.103 265 F CA -0.738 57.085 58.000 -0.295 0.000 0.949 265 F CB 1.861 40.867 39.000 0.011 0.000 1.142 265 F HN 0.612 nan 8.300 nan 0.000 0.457 266 H N 4.675 123.884 119.070 0.231 0.000 2.689 266 H HA 0.442 4.999 4.556 0.001 0.000 0.346 266 H C -1.138 174.298 175.328 0.180 0.000 1.037 266 H CA -0.686 55.478 56.048 0.193 0.000 1.234 266 H CB 2.125 31.984 29.762 0.161 0.000 1.572 266 H HN 0.450 nan 8.280 nan 0.000 0.524 267 L N 4.373 125.737 121.223 0.235 0.000 2.294 267 L HA 0.292 4.633 4.340 0.001 0.000 0.283 267 L C 0.907 177.868 176.870 0.153 0.000 1.015 267 L CA -0.263 54.684 54.840 0.178 0.000 0.831 267 L CB 1.279 43.419 42.059 0.136 0.000 1.217 267 L HN 0.477 nan 8.230 nan 0.000 0.420 268 L N 2.058 123.365 121.223 0.139 0.000 2.693 268 L HA 0.308 4.648 4.340 0.001 0.000 0.235 268 L C 0.728 177.645 176.870 0.079 0.000 1.127 268 L CA 0.172 55.079 54.840 0.111 0.000 0.914 268 L CB -0.091 42.035 42.059 0.111 0.000 1.193 268 L HN 0.584 nan 8.230 nan 0.000 0.502 269 K N -0.180 120.264 120.400 0.073 0.000 1.961 269 K HA 0.301 4.621 4.320 0.001 0.000 0.247 269 K C -1.103 175.522 176.600 0.042 0.000 0.976 269 K CA -0.638 55.680 56.287 0.051 0.000 0.828 269 K CB 0.923 33.452 32.500 0.048 0.000 1.585 269 K HN -0.310 nan 8.250 nan 0.000 0.537 270 D N 1.551 121.967 120.400 0.026 0.000 2.485 270 D HA 0.193 4.834 4.640 0.001 0.000 0.229 270 D C 0.827 177.130 176.300 0.005 0.000 1.101 270 D CA -0.278 53.731 54.000 0.015 0.000 0.906 270 D CB 0.621 41.424 40.800 0.004 0.000 1.019 270 D HN 0.154 nan 8.370 nan 0.000 0.516 271 V N 5.096 125.020 119.914 0.016 0.000 2.252 271 V HA -0.160 3.960 4.120 0.001 0.000 0.249 271 V C -0.722 175.341 176.094 -0.051 0.000 1.056 271 V CA 1.780 64.083 62.300 0.004 0.000 1.022 271 V CB -1.121 30.730 31.823 0.047 0.000 0.641 271 V HN 0.520 nan 8.190 nan 0.000 0.445 272 P HA -0.125 nan 4.420 nan 0.000 0.215 272 P C 1.610 178.857 177.300 -0.088 0.000 1.153 272 P CA 1.933 64.986 63.100 -0.078 0.000 0.853 272 P CB -0.298 31.373 31.700 -0.049 0.000 0.788 273 G N -0.977 107.788 108.800 -0.058 0.000 2.430 273 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 273 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 273 G C 1.490 176.354 174.900 -0.061 0.000 1.146 273 G CA 0.236 45.304 45.100 -0.053 0.000 0.793 273 G HN 0.217 nan 8.290 nan 0.000 0.537 274 I N 0.616 121.152 120.570 -0.057 0.000 2.202 274 I HA -0.152 4.018 4.170 0.001 0.000 0.242 274 I C 2.761 178.813 176.117 -0.108 0.000 1.091 274 I CA 0.508 61.772 61.300 -0.059 0.000 1.368 274 I CB -0.275 37.705 38.000 -0.033 0.000 1.058 274 I HN 0.002 nan 8.210 nan 0.000 0.410 275 V N 0.278 120.083 119.914 -0.182 0.000 2.287 275 V HA -0.310 3.810 4.120 0.001 0.000 0.248 275 V C 2.539 178.478 176.094 -0.259 0.000 1.053 275 V CA 2.300 64.405 62.300 -0.326 0.000 1.027 275 V CB -0.825 30.612 31.823 -0.644 0.000 0.646 275 V HN 0.383 nan 8.190 nan 0.000 0.447 276 S N -0.626 114.960 115.700 -0.190 0.000 2.353 276 S HA -0.274 4.196 4.470 0.001 0.000 0.222 276 S C 2.035 176.581 174.600 -0.090 0.000 1.035 276 S CA 1.892 60.012 58.200 -0.132 0.000 1.025 276 S CB -0.396 62.749 63.200 -0.092 0.000 0.902 276 S HN 0.560 nan 8.310 nan 0.000 0.440 277 K N 0.995 121.353 120.400 -0.070 0.000 2.173 277 K HA -0.083 4.237 4.320 0.001 0.000 0.207 277 K C 1.304 177.882 176.600 -0.038 0.000 1.046 277 K CA 1.229 57.489 56.287 -0.043 0.000 0.929 277 K CB -0.057 32.422 32.500 -0.036 0.000 0.720 277 K HN 0.240 nan 8.250 nan 0.000 0.453 278 N N -0.030 118.635 118.700 -0.058 0.000 2.220 278 N HA -0.027 4.714 4.740 0.001 0.000 0.195 278 N C 1.347 176.827 175.510 -0.050 0.000 1.123 278 N CA 0.165 53.191 53.050 -0.040 0.000 0.874 278 N CB 0.347 38.811 38.487 -0.038 0.000 0.995 278 N HN 0.113 nan 8.380 nan 0.000 0.498 279 I N 1.425 121.938 120.570 -0.094 0.000 2.394 279 I HA -0.154 4.016 4.170 0.001 0.000 0.251 279 I C 1.902 177.985 176.117 -0.057 0.000 1.136 279 I CA 1.400 62.617 61.300 -0.139 0.000 1.425 279 I CB -0.293 37.597 38.000 -0.184 0.000 1.079 279 I HN -0.041 nan 8.210 nan 0.000 0.425 280 T N 0.477 115.021 114.554 -0.016 0.000 2.708 280 T HA -0.257 4.094 4.350 0.001 0.000 0.266 280 T C 1.935 176.662 174.700 0.045 0.000 1.037 280 T CA 1.819 63.932 62.100 0.021 0.000 1.146 280 T CB -0.266 68.642 68.868 0.065 0.000 0.865 280 T HN 0.337 nan 8.240 nan 0.000 0.435 281 K N 1.122 121.547 120.400 0.042 0.000 2.020 281 K HA -0.152 4.168 4.320 0.001 0.000 0.212 281 K C 2.479 179.128 176.600 0.082 0.000 1.050 281 K CA 1.505 57.826 56.287 0.057 0.000 0.929 281 K CB -0.420 32.107 32.500 0.044 0.000 0.714 281 K HN 0.276 nan 8.250 nan 0.000 0.443 282 A N 1.149 124.028 122.820 0.099 0.000 1.883 282 A HA -0.171 4.150 4.320 0.001 0.000 0.217 282 A C 2.187 179.892 177.584 0.201 0.000 1.186 282 A CA 1.678 53.828 52.037 0.188 0.000 0.624 282 A CB -0.759 18.392 19.000 0.252 0.000 0.822 282 A HN 0.363 nan 8.150 nan 0.000 0.444 283 L N -0.298 121.020 121.223 0.159 0.000 2.012 283 L HA -0.185 4.155 4.340 0.001 0.000 0.210 283 L C 2.759 179.718 176.870 0.149 0.000 1.073 283 L CA 1.668 56.576 54.840 0.113 0.000 0.748 283 L CB -0.580 41.274 42.059 -0.340 0.000 0.891 283 L HN 0.472 nan 8.230 nan 0.000 0.431 284 V N -0.953 119.033 119.914 0.121 0.000 2.427 284 V HA -0.253 3.868 4.120 0.001 0.000 0.248 284 V C 2.285 178.388 176.094 0.014 0.000 1.051 284 V CA 2.084 64.459 62.300 0.125 0.000 1.048 284 V CB -0.518 31.375 31.823 0.117 0.000 0.666 284 V HN 0.641 nan 8.190 nan 0.000 0.456 285 E N 1.246 121.448 120.200 0.003 0.000 2.153 285 E HA -0.078 4.272 4.350 0.001 0.000 0.194 285 E C 1.961 178.322 176.600 -0.399 0.000 0.988 285 E CA 1.815 58.187 56.400 -0.047 0.000 0.811 285 E CB -0.480 29.296 29.700 0.127 0.000 0.746 285 E HN 0.726 nan 8.360 nan 0.000 0.466 286 A N -0.276 122.222 122.820 -0.536 0.000 1.861 286 A HA 0.098 4.418 4.320 0.001 0.000 0.212 286 A C 1.673 178.608 177.584 -1.081 0.000 1.199 286 A CA 0.866 52.163 52.037 -1.233 0.000 0.613 286 A CB -0.448 17.960 19.000 -0.986 0.000 0.846 286 A HN 0.365 nan 8.150 nan 0.000 0.446 287 F N -0.966 118.749 119.950 -0.391 0.000 2.731 287 F HA 0.195 4.723 4.527 0.001 0.000 0.298 287 F C 1.985 177.632 175.800 -0.256 0.000 1.106 287 F CA 0.497 58.302 58.000 -0.324 0.000 1.329 287 F CB 0.320 39.247 39.000 -0.121 0.000 1.100 287 F HN 0.212 nan 8.300 nan 0.000 0.592 288 E N 1.425 121.595 120.200 -0.050 0.000 2.160 288 E HA -0.153 4.197 4.350 0.001 0.000 0.195 288 E C -0.924 175.594 176.600 -0.138 0.000 0.991 288 E CA 1.337 57.697 56.400 -0.067 0.000 0.810 288 E CB -0.899 28.779 29.700 -0.036 0.000 0.742 288 E HN 0.174 nan 8.360 nan 0.000 0.466 289 P HA 0.007 nan 4.420 nan 0.000 0.245 289 P C 0.408 177.555 177.300 -0.254 0.000 1.212 289 P CA 0.763 63.722 63.100 -0.233 0.000 0.774 289 P CB 0.233 31.759 31.700 -0.289 0.000 0.999 290 L N -2.297 118.750 121.223 -0.294 0.000 2.693 290 L HA 0.327 4.668 4.340 0.001 0.000 0.235 290 L C 1.308 178.048 176.870 -0.218 0.000 1.127 290 L CA 0.411 55.038 54.840 -0.354 0.000 0.914 290 L CB -0.509 41.197 42.059 -0.589 0.000 1.193 290 L HN 0.085 nan 8.230 nan 0.000 0.502 291 G N 2.126 110.843 108.800 -0.137 0.000 2.168 291 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 291 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 291 G C 0.060 174.917 174.900 -0.071 0.000 0.997 291 G CA 0.666 45.717 45.100 -0.082 0.000 0.708 291 G HN 0.384 nan 8.290 nan 0.000 0.520 292 I N -0.769 119.761 120.570 -0.067 0.000 2.377 292 I HA 0.798 4.968 4.170 0.001 0.000 0.293 292 I C 0.706 176.776 176.117 -0.078 0.000 0.987 292 I CA -0.036 61.221 61.300 -0.072 0.000 1.185 292 I CB 2.078 40.024 38.000 -0.090 0.000 1.341 292 I HN 0.308 nan 8.210 nan 0.000 0.455 293 S N 2.298 117.886 115.700 -0.186 0.000 2.632 293 S HA 0.242 4.712 4.470 0.001 0.000 0.237 293 S C 0.158 174.334 174.600 -0.708 0.000 1.037 293 S CA -0.169 57.819 58.200 -0.353 0.000 1.009 293 S CB -0.361 62.720 63.200 -0.198 0.000 0.974 293 S HN 0.756 nan 8.310 nan 0.000 0.544 294 D N 1.290 121.402 120.400 -0.480 0.000 2.428 294 D HA 0.252 4.892 4.640 0.001 0.000 0.221 294 D C -0.145 175.960 176.300 -0.325 0.000 1.123 294 D CA -0.763 53.001 54.000 -0.393 0.000 0.869 294 D CB 0.251 40.949 40.800 -0.170 0.000 1.032 294 D HN 0.180 nan 8.370 nan 0.000 0.506 295 Y N 2.039 122.351 120.300 0.019 0.000 2.632 295 Y HA 0.088 4.639 4.550 0.001 0.000 0.301 295 Y C 1.600 177.606 175.900 0.177 0.000 1.172 295 Y CA -0.017 58.152 58.100 0.115 0.000 1.328 295 Y CB -0.409 38.207 38.460 0.260 0.000 1.016 295 Y HN 0.422 nan 8.280 nan 0.000 0.529 296 N N -0.686 118.102 118.700 0.147 0.000 2.336 296 N HA -0.047 4.694 4.740 0.001 0.000 0.189 296 N C 1.476 177.067 175.510 0.135 0.000 1.113 296 N CA 0.841 53.967 53.050 0.127 0.000 0.858 296 N CB 0.117 38.635 38.487 0.052 0.000 0.970 296 N HN 0.351 nan 8.380 nan 0.000 0.471 297 S N 0.188 115.952 115.700 0.107 0.000 2.575 297 S HA 0.149 4.619 4.470 0.001 0.000 0.215 297 S C 0.800 175.489 174.600 0.148 0.000 0.966 297 S CA -0.561 57.703 58.200 0.107 0.000 0.911 297 S CB -0.445 62.790 63.200 0.058 0.000 0.780 297 S HN 0.283 nan 8.310 nan 0.000 0.514 298 I N -1.555 119.110 120.570 0.159 0.000 2.910 298 I HA 0.791 4.962 4.170 0.001 0.000 0.310 298 I C -0.465 175.796 176.117 0.240 0.000 1.043 298 I CA -1.895 59.472 61.300 0.112 0.000 1.053 298 I CB 1.442 39.329 38.000 -0.187 0.000 1.242 298 I HN 0.078 nan 8.210 nan 0.000 0.452 299 F N 0.431 120.487 119.950 0.177 0.000 2.379 299 F HA 0.690 5.217 4.527 0.001 0.000 0.332 299 F C -1.053 174.839 175.800 0.153 0.000 1.096 299 F CA -0.735 57.393 58.000 0.214 0.000 1.105 299 F CB 0.465 39.568 39.000 0.171 0.000 1.189 299 F HN 0.434 nan 8.300 nan 0.000 0.515 300 W N 3.301 124.738 121.300 0.229 0.000 2.627 300 W HA 0.725 5.386 4.660 0.001 0.000 0.339 300 W C -1.335 175.282 176.519 0.163 0.000 1.058 300 W CA -0.671 56.757 57.345 0.138 0.000 1.223 300 W CB 1.950 31.504 29.460 0.157 0.000 1.389 300 W HN 0.333 nan 8.180 nan 0.000 0.541 301 I N 2.971 123.677 120.570 0.225 0.000 2.548 301 I HA 0.564 4.735 4.170 0.001 0.000 0.287 301 I C -0.537 175.728 176.117 0.246 0.000 1.103 301 I CA -0.635 60.783 61.300 0.198 0.000 1.049 301 I CB 1.774 39.807 38.000 0.055 0.000 1.232 301 I HN 0.405 nan 8.210 nan 0.000 0.429 302 A N 3.832 126.843 122.820 0.318 0.000 2.359 302 A HA 0.588 4.908 4.320 0.001 0.000 0.303 302 A C -0.940 176.779 177.584 0.225 0.000 1.066 302 A CA -0.655 51.600 52.037 0.365 0.000 0.730 302 A CB 0.489 19.862 19.000 0.621 0.000 1.211 302 A HN 0.784 nan 8.150 nan 0.000 0.439 303 H N 4.251 123.298 119.070 -0.038 0.000 3.157 303 H HA 0.220 4.777 4.556 0.001 0.000 0.299 303 H C -2.020 173.456 175.328 0.247 0.000 0.961 303 H CA -0.589 55.492 56.048 0.056 0.000 1.428 303 H CB 0.695 30.425 29.762 -0.055 0.000 1.459 303 H HN 0.331 nan 8.280 nan 0.000 0.566 304 P HA 0.116 nan 4.420 nan 0.000 0.231 304 P C 0.809 177.982 177.300 -0.211 0.000 1.811 304 P CA -0.005 63.008 63.100 -0.146 0.000 1.051 304 P CB 0.255 31.904 31.700 -0.084 0.000 1.951 305 G N 1.124 109.923 108.800 -0.002 0.000 2.509 305 G HA2 0.169 4.130 3.960 0.001 0.000 0.218 305 G HA3 0.169 4.130 3.960 0.001 0.000 0.218 305 G C 0.697 175.671 174.900 0.124 0.000 1.124 305 G CA 0.536 45.747 45.100 0.185 0.000 0.776 305 G HN 0.630 nan 8.290 nan 0.000 0.547 306 G N -1.346 107.491 108.800 0.062 0.000 2.489 306 G HA2 0.480 4.440 3.960 0.001 0.000 0.305 306 G HA3 0.480 4.440 3.960 0.001 0.000 0.305 306 G C -2.356 172.550 174.900 0.011 0.000 1.311 306 G CA 0.066 45.176 45.100 0.018 0.000 0.813 306 G HN -0.168 nan 8.290 nan 0.000 0.480 307 P HA 0.029 nan 4.420 nan 0.000 0.221 307 P C 1.861 179.156 177.300 -0.009 0.000 1.150 307 P CA 1.762 64.858 63.100 -0.007 0.000 0.800 307 P CB 0.117 31.805 31.700 -0.019 0.000 0.787 308 A N 0.217 123.029 122.820 -0.013 0.000 1.902 308 A HA -0.145 4.175 4.320 0.001 0.000 0.217 308 A C 2.331 179.898 177.584 -0.030 0.000 1.181 308 A CA 1.218 53.242 52.037 -0.022 0.000 0.623 308 A CB -1.538 17.450 19.000 -0.021 0.000 0.818 308 A HN 0.093 nan 8.150 nan 0.000 0.443 309 I N -0.038 120.517 120.570 -0.024 0.000 2.091 309 I HA -0.338 3.833 4.170 0.001 0.000 0.239 309 I C 2.457 178.550 176.117 -0.040 0.000 1.061 309 I CA 1.681 62.946 61.300 -0.059 0.000 1.317 309 I CB -0.542 37.443 38.000 -0.025 0.000 1.031 309 I HN 0.329 nan 8.210 nan 0.000 0.401 310 L N 0.226 121.458 121.223 0.015 0.000 2.013 310 L HA -0.279 4.062 4.340 0.001 0.000 0.212 310 L C 2.253 179.104 176.870 -0.032 0.000 1.073 310 L CA 1.514 56.365 54.840 0.018 0.000 0.753 310 L CB -1.012 41.068 42.059 0.035 0.000 0.890 310 L HN 0.333 nan 8.230 nan 0.000 0.432 311 D N -0.353 120.027 120.400 -0.034 0.000 2.144 311 D HA -0.167 4.473 4.640 0.001 0.000 0.200 311 D C 2.327 178.593 176.300 -0.057 0.000 0.978 311 D CA 1.079 55.053 54.000 -0.045 0.000 0.833 311 D CB -0.163 40.615 40.800 -0.036 0.000 0.961 311 D HN 0.440 nan 8.370 nan 0.000 0.470 312 Q N 0.168 119.933 119.800 -0.058 0.000 2.172 312 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 312 Q C 2.355 178.308 176.000 -0.080 0.000 0.964 312 Q CA 0.451 56.215 55.803 -0.064 0.000 0.855 312 Q CB 0.264 28.964 28.738 -0.064 0.000 0.918 312 Q HN 0.110 nan 8.270 nan 0.000 0.444 313 V N 1.507 121.364 119.914 -0.094 0.000 2.307 313 V HA -0.285 3.835 4.120 0.001 0.000 0.245 313 V C 2.293 178.307 176.094 -0.134 0.000 1.045 313 V CA 2.188 64.424 62.300 -0.106 0.000 1.024 313 V CB -0.616 31.156 31.823 -0.085 0.000 0.651 313 V HN 0.482 nan 8.190 nan 0.000 0.449 314 E N 0.076 120.186 120.200 -0.150 0.000 2.058 314 E HA -0.318 4.032 4.350 0.001 0.000 0.194 314 E C 2.156 178.690 176.600 -0.110 0.000 0.997 314 E CA 1.891 58.187 56.400 -0.172 0.000 0.801 314 E CB -0.261 29.347 29.700 -0.152 0.000 0.746 314 E HN 0.697 nan 8.360 nan 0.000 0.450 315 Q N 0.450 120.204 119.800 -0.078 0.000 2.030 315 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 315 Q C 2.238 178.212 176.000 -0.042 0.000 0.986 315 Q CA 2.035 57.806 55.803 -0.053 0.000 0.843 315 Q CB -0.188 28.523 28.738 -0.044 0.000 0.904 315 Q HN 0.079 nan 8.270 nan 0.000 0.420 316 K N 1.113 121.486 120.400 -0.044 0.000 2.020 316 K HA -0.167 4.153 4.320 0.001 0.000 0.212 316 K C 1.614 178.214 176.600 -0.001 0.000 1.050 316 K CA 1.581 57.854 56.287 -0.024 0.000 0.929 316 K CB -0.315 32.165 32.500 -0.033 0.000 0.714 316 K HN 0.180 nan 8.250 nan 0.000 0.443 317 L N -0.122 121.098 121.223 -0.005 0.000 2.558 317 L HA 0.278 4.619 4.340 0.001 0.000 0.225 317 L C 0.522 177.406 176.870 0.025 0.000 1.128 317 L CA 0.220 55.090 54.840 0.049 0.000 0.868 317 L CB -0.329 41.783 42.059 0.087 0.000 1.006 317 L HN 0.356 nan 8.230 nan 0.000 0.454 318 A N 0.814 123.622 122.820 -0.019 0.000 2.667 318 A HA -0.191 4.130 4.320 0.001 0.000 0.298 318 A C 0.158 177.714 177.584 -0.046 0.000 1.483 318 A CA 0.363 52.383 52.037 -0.029 0.000 0.738 318 A CB -2.352 16.640 19.000 -0.013 0.000 1.067 318 A HN 0.324 nan 8.150 nan 0.000 0.451 319 L N 0.812 121.973 121.223 -0.103 0.000 2.371 319 L HA 0.280 4.621 4.340 0.001 0.000 0.272 319 L C 1.188 177.994 176.870 -0.107 0.000 1.124 319 L CA -0.622 54.128 54.840 -0.149 0.000 0.816 319 L CB 0.724 42.576 42.059 -0.345 0.000 1.129 319 L HN 0.452 nan 8.230 nan 0.000 0.448 320 K N 2.695 123.053 120.400 -0.071 0.000 2.469 320 K HA 0.046 4.367 4.320 0.001 0.000 0.274 320 K C -1.807 174.758 176.600 -0.059 0.000 0.983 320 K CA -1.326 54.933 56.287 -0.046 0.000 0.974 320 K CB 0.114 32.605 32.500 -0.016 0.000 0.913 320 K HN 0.279 nan 8.250 nan 0.000 0.493 321 P HA -0.202 nan 4.420 nan 0.000 0.216 321 P C 0.581 177.869 177.300 -0.020 0.000 1.154 321 P CA 1.424 64.503 63.100 -0.035 0.000 0.865 321 P CB 0.196 31.884 31.700 -0.019 0.000 0.789 322 E N -0.677 119.521 120.200 -0.003 0.000 2.265 322 E HA -0.165 4.186 4.350 0.001 0.000 0.196 322 E C 1.805 178.426 176.600 0.034 0.000 0.996 322 E CA 0.886 57.299 56.400 0.022 0.000 0.832 322 E CB -0.504 29.217 29.700 0.035 0.000 0.756 322 E HN 0.177 nan 8.360 nan 0.000 0.491 323 K N -0.146 120.254 120.400 -0.001 0.000 2.103 323 K HA -0.062 4.258 4.320 0.001 0.000 0.207 323 K C 1.315 177.961 176.600 0.076 0.000 1.048 323 K CA 0.947 57.246 56.287 0.020 0.000 0.930 323 K CB -0.100 32.295 32.500 -0.174 0.000 0.716 323 K HN 0.237 nan 8.250 nan 0.000 0.444 324 M N 1.366 120.979 119.600 0.021 0.000 2.530 324 M HA 0.043 4.523 4.480 0.001 0.000 0.231 324 M C 0.692 177.044 176.300 0.086 0.000 1.180 324 M CA 0.153 55.494 55.300 0.068 0.000 0.985 324 M CB -0.757 31.854 32.600 0.018 0.000 1.623 324 M HN -0.002 nan 8.290 nan 0.000 0.475 325 N N 1.674 120.425 118.700 0.086 0.000 2.043 325 N HA -0.087 4.654 4.740 0.001 0.000 0.193 325 N C 1.765 177.335 175.510 0.101 0.000 1.037 325 N CA 1.876 54.974 53.050 0.080 0.000 0.851 325 N CB -0.138 38.393 38.487 0.075 0.000 1.027 325 N HN 0.395 nan 8.380 nan 0.000 0.422 326 A N -0.039 122.859 122.820 0.130 0.000 1.902 326 A HA -0.110 4.211 4.320 0.001 0.000 0.217 326 A C 2.374 180.045 177.584 0.145 0.000 1.181 326 A CA 1.989 54.111 52.037 0.142 0.000 0.623 326 A CB -1.113 17.985 19.000 0.162 0.000 0.818 326 A HN 0.312 nan 8.150 nan 0.000 0.443 327 T N -0.509 114.136 114.554 0.152 0.000 2.746 327 T HA -0.136 4.214 4.350 0.001 0.000 0.267 327 T C 2.064 176.827 174.700 0.104 0.000 1.039 327 T CA 1.630 63.815 62.100 0.141 0.000 1.142 327 T CB -0.214 68.756 68.868 0.169 0.000 0.866 327 T HN 0.492 nan 8.240 nan 0.000 0.444 328 R N 0.388 120.941 120.500 0.088 0.000 2.148 328 R HA -0.018 4.322 4.340 0.001 0.000 0.223 328 R C 2.493 178.828 176.300 0.059 0.000 1.088 328 R CA 1.029 57.164 56.100 0.058 0.000 0.985 328 R CB -0.084 30.241 30.300 0.042 0.000 0.880 328 R HN 0.340 nan 8.270 nan 0.000 0.451 329 E N 0.626 120.875 120.200 0.081 0.000 2.107 329 E HA -0.104 4.247 4.350 0.001 0.000 0.191 329 E C 1.705 178.376 176.600 0.119 0.000 0.982 329 E CA 1.076 57.527 56.400 0.084 0.000 0.809 329 E CB -0.005 29.754 29.700 0.098 0.000 0.756 329 E HN -0.002 nan 8.360 nan 0.000 0.459 330 V N 0.696 120.713 119.914 0.171 0.000 2.307 330 V HA -0.183 3.937 4.120 0.001 0.000 0.245 330 V C 2.390 178.587 176.094 0.172 0.000 1.045 330 V CA 1.514 63.972 62.300 0.264 0.000 1.024 330 V CB -0.635 31.330 31.823 0.237 0.000 0.651 330 V HN 0.324 nan 8.190 nan 0.000 0.449 331 L N 0.361 121.633 121.223 0.082 0.000 2.013 331 L HA -0.211 4.129 4.340 0.001 0.000 0.212 331 L C 2.663 179.532 176.870 -0.002 0.000 1.073 331 L CA 2.511 57.367 54.840 0.027 0.000 0.753 331 L CB -1.036 41.027 42.059 0.006 0.000 0.890 331 L HN 0.359 nan 8.230 nan 0.000 0.432 332 S N -1.202 114.494 115.700 -0.007 0.000 2.374 332 S HA -0.193 4.278 4.470 0.001 0.000 0.227 332 S C 1.848 176.382 174.600 -0.109 0.000 1.037 332 S CA 1.612 59.783 58.200 -0.048 0.000 1.024 332 S CB -0.254 62.929 63.200 -0.028 0.000 0.861 332 S HN 0.579 nan 8.310 nan 0.000 0.456 333 E N -1.044 119.064 120.200 -0.154 0.000 2.318 333 E HA 0.112 4.463 4.350 0.001 0.000 0.193 333 E C 0.662 176.891 176.600 -0.618 0.000 0.998 333 E CA 0.647 56.807 56.400 -0.400 0.000 0.859 333 E CB 0.106 29.480 29.700 -0.543 0.000 0.812 333 E HN 0.770 nan 8.360 nan 0.000 0.492 334 Y N -1.223 119.086 120.300 0.015 0.000 2.437 334 Y HA 0.330 4.880 4.550 0.001 0.000 0.266 334 Y C 1.188 177.044 175.900 -0.073 0.000 1.077 334 Y CA 0.110 58.209 58.100 -0.002 0.000 1.235 334 Y CB 1.062 39.435 38.460 -0.145 0.000 1.303 334 Y HN 0.040 nan 8.280 nan 0.000 0.536 335 G N 1.516 110.335 108.800 0.031 0.000 2.681 335 G HA2 -0.012 3.948 3.960 0.001 0.000 0.220 335 G HA3 -0.012 3.948 3.960 0.001 0.000 0.220 335 G C -0.397 174.514 174.900 0.018 0.000 1.353 335 G CA -0.633 44.468 45.100 0.002 0.000 0.872 335 G HN 0.679 nan 8.290 nan 0.000 0.557 336 A N -0.556 122.290 122.820 0.042 0.000 2.343 336 A HA 0.672 4.993 4.320 0.001 0.000 0.305 336 A C 0.952 178.559 177.584 0.038 0.000 1.308 336 A CA 0.305 52.362 52.037 0.033 0.000 0.949 336 A CB 0.046 19.133 19.000 0.144 0.000 1.148 336 A HN 0.752 nan 8.150 nan 0.000 0.545 337 M N 2.921 122.509 119.600 -0.019 0.000 2.723 337 M HA 0.113 4.593 4.480 0.001 0.000 0.270 337 M C 1.146 177.423 176.300 -0.039 0.000 1.282 337 M CA 0.168 55.430 55.300 -0.063 0.000 0.995 337 M CB -0.587 31.888 32.600 -0.209 0.000 1.430 337 M HN 1.057 nan 8.290 nan 0.000 0.477 338 S N 0.647 116.348 115.700 0.002 0.000 3.938 338 S HA -0.313 4.158 4.470 0.001 0.000 0.624 338 S C 1.444 176.016 174.600 -0.047 0.000 2.186 338 S CA 2.047 60.200 58.200 -0.079 0.000 4.144 338 S CB -1.234 61.829 63.200 -0.229 0.000 0.230 338 S HN 0.732 nan 8.310 nan 0.000 0.755 339 S N 1.651 117.285 115.700 -0.110 0.000 2.400 339 S HA 0.048 4.518 4.470 0.001 0.000 0.232 339 S C 2.046 176.644 174.600 -0.004 0.000 1.025 339 S CA 1.970 60.114 58.200 -0.092 0.000 0.993 339 S CB -1.084 62.049 63.200 -0.111 0.000 0.808 339 S HN 1.607 nan 8.310 nan 0.000 0.478 340 A N 0.502 123.338 122.820 0.027 0.000 2.015 340 A HA -0.006 4.315 4.320 0.001 0.000 0.219 340 A C 2.463 180.144 177.584 0.163 0.000 1.163 340 A CA 1.064 53.167 52.037 0.111 0.000 0.646 340 A CB -1.573 17.512 19.000 0.141 0.000 0.806 340 A HN 0.690 nan 8.150 nan 0.000 0.448 341 C N -1.419 117.935 119.300 0.090 0.000 2.393 341 C HA -0.142 4.318 4.460 0.001 0.000 0.276 341 C C 2.630 177.705 174.990 0.141 0.000 1.215 341 C CA 1.596 60.653 59.018 0.065 0.000 1.743 341 C CB -1.207 26.596 27.740 0.105 0.000 2.044 341 C HN 0.444 nan 8.230 nan 0.000 0.464 342 V N 0.696 120.709 119.914 0.166 0.000 2.720 342 V HA -0.139 3.982 4.120 0.001 0.000 0.256 342 V C 2.128 178.284 176.094 0.104 0.000 1.082 342 V CA 1.818 64.191 62.300 0.121 0.000 1.101 342 V CB -0.363 31.519 31.823 0.098 0.000 0.693 342 V HN 0.585 nan 8.190 nan 0.000 0.479 343 L N -2.165 119.132 121.223 0.124 0.000 2.131 343 L HA -0.063 4.278 4.340 0.001 0.000 0.206 343 L C 2.296 179.238 176.870 0.120 0.000 1.087 343 L CA 1.294 56.189 54.840 0.092 0.000 0.767 343 L CB -0.572 41.523 42.059 0.061 0.000 0.917 343 L HN 0.274 nan 8.230 nan 0.000 0.441 344 F N 0.518 120.444 119.950 -0.040 0.000 2.186 344 F HA -0.156 4.371 4.527 0.001 0.000 0.299 344 F C 2.318 178.124 175.800 0.010 0.000 1.090 344 F CA 1.321 59.281 58.000 -0.067 0.000 1.307 344 F CB -0.336 38.560 39.000 -0.173 0.000 1.019 344 F HN -0.064 nan 8.300 nan 0.000 0.489 345 I N -0.712 119.994 120.570 0.226 0.000 2.394 345 I HA -0.275 3.896 4.170 0.001 0.000 0.251 345 I C 2.152 178.356 176.117 0.146 0.000 1.136 345 I CA 0.946 62.351 61.300 0.175 0.000 1.425 345 I CB -0.459 37.633 38.000 0.154 0.000 1.079 345 I HN 0.102 nan 8.210 nan 0.000 0.425 346 L N 0.171 121.461 121.223 0.111 0.000 2.056 346 L HA -0.218 4.122 4.340 0.001 0.000 0.207 346 L C 2.278 179.279 176.870 0.219 0.000 1.078 346 L CA 1.298 56.217 54.840 0.131 0.000 0.749 346 L CB -0.597 41.506 42.059 0.073 0.000 0.901 346 L HN 0.230 nan 8.230 nan 0.000 0.433 347 D N 0.113 120.587 120.400 0.122 0.000 2.092 347 D HA -0.259 4.381 4.640 0.001 0.000 0.193 347 D C 2.034 178.390 176.300 0.092 0.000 0.994 347 D CA 1.400 55.441 54.000 0.067 0.000 0.828 347 D CB 0.136 40.904 40.800 -0.053 0.000 0.963 347 D HN 0.195 nan 8.370 nan 0.000 0.450 348 E N -0.061 120.212 120.200 0.122 0.000 2.077 348 E HA -0.184 4.167 4.350 0.001 0.000 0.193 348 E C 2.207 178.882 176.600 0.125 0.000 0.989 348 E CA 1.189 57.671 56.400 0.136 0.000 0.800 348 E CB -0.489 29.317 29.700 0.177 0.000 0.746 348 E HN 0.424 nan 8.360 nan 0.000 0.452 349 M N 0.176 119.867 119.600 0.152 0.000 2.132 349 M HA -0.170 4.310 4.480 0.001 0.000 0.263 349 M C 2.155 178.523 176.300 0.113 0.000 1.065 349 M CA 2.179 57.567 55.300 0.148 0.000 1.122 349 M CB -0.136 32.578 32.600 0.190 0.000 1.365 349 M HN 0.120 nan 8.290 nan 0.000 0.411 350 R N 0.229 120.810 120.500 0.136 0.000 2.090 350 R HA -0.038 4.303 4.340 0.001 0.000 0.228 350 R C 1.778 178.059 176.300 -0.032 0.000 1.110 350 R CA 1.602 57.692 56.100 -0.016 0.000 0.973 350 R CB -0.893 29.325 30.300 -0.138 0.000 0.869 350 R HN 0.329 nan 8.270 nan 0.000 0.440 351 K N 0.670 121.073 120.400 0.006 0.000 2.097 351 K HA -0.104 4.216 4.320 0.001 0.000 0.206 351 K C 2.076 178.680 176.600 0.007 0.000 1.049 351 K CA 1.727 58.014 56.287 0.000 0.000 0.933 351 K CB -0.099 32.411 32.500 0.017 0.000 0.717 351 K HN 0.175 nan 8.250 nan 0.000 0.442 352 K N 0.509 120.925 120.400 0.026 0.000 2.062 352 K HA -0.039 4.281 4.320 0.001 0.000 0.205 352 K C 2.150 178.756 176.600 0.011 0.000 1.051 352 K CA 1.310 57.614 56.287 0.028 0.000 0.941 352 K CB 0.175 32.705 32.500 0.050 0.000 0.719 352 K HN -0.008 nan 8.250 nan 0.000 0.440 353 S N -0.084 115.615 115.700 -0.002 0.000 2.356 353 S HA -0.134 4.336 4.470 0.001 0.000 0.223 353 S C 1.929 176.507 174.600 -0.036 0.000 1.032 353 S CA 1.772 59.957 58.200 -0.024 0.000 1.005 353 S CB -0.449 62.719 63.200 -0.053 0.000 0.867 353 S HN 0.350 nan 8.310 nan 0.000 0.449 354 T N 2.447 116.973 114.554 -0.047 0.000 2.668 354 T HA -0.177 4.173 4.350 0.001 0.000 0.262 354 T C 2.045 176.728 174.700 -0.028 0.000 1.045 354 T CA 1.610 63.681 62.100 -0.048 0.000 1.152 354 T CB -0.500 68.332 68.868 -0.058 0.000 0.864 354 T HN 0.582 nan 8.240 nan 0.000 0.419 355 Q N 1.162 120.951 119.800 -0.017 0.000 2.096 355 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 355 Q C 1.232 177.229 176.000 -0.005 0.000 0.993 355 Q CA 1.726 57.524 55.803 -0.008 0.000 0.862 355 Q CB -0.249 28.489 28.738 0.001 0.000 0.915 355 Q HN 0.323 nan 8.270 nan 0.000 0.416 356 N N 0.016 118.714 118.700 -0.003 0.000 2.421 356 N HA 0.089 4.829 4.740 0.001 0.000 0.201 356 N C 0.202 175.709 175.510 -0.005 0.000 1.198 356 N CA 0.948 53.998 53.050 -0.000 0.000 0.838 356 N CB 0.360 38.851 38.487 0.007 0.000 1.011 356 N HN 0.518 nan 8.380 nan 0.000 0.463 357 G N 0.605 109.398 108.800 -0.012 0.000 2.249 357 G HA2 -0.283 3.677 3.960 0.001 0.000 0.273 357 G HA3 -0.283 3.677 3.960 0.001 0.000 0.273 357 G C 0.055 174.946 174.900 -0.016 0.000 1.036 357 G CA 0.118 45.209 45.100 -0.015 0.000 0.824 357 G HN 0.307 nan 8.290 nan 0.000 0.504 358 L N -1.682 119.529 121.223 -0.020 0.000 2.468 358 L HA 0.433 4.773 4.340 0.001 0.000 0.254 358 L C 1.813 178.664 176.870 -0.032 0.000 1.171 358 L CA -0.540 54.288 54.840 -0.019 0.000 0.809 358 L CB 0.590 42.639 42.059 -0.017 0.000 1.155 358 L HN 0.038 nan 8.230 nan 0.000 0.473 359 K N -0.690 119.693 120.400 -0.028 0.000 2.365 359 K HA 0.011 4.331 4.320 0.001 0.000 0.197 359 K C 0.419 176.983 176.600 -0.059 0.000 1.042 359 K CA 0.475 56.740 56.287 -0.036 0.000 0.987 359 K CB 0.192 32.678 32.500 -0.023 0.000 0.779 359 K HN 0.818 nan 8.250 nan 0.000 0.484 360 T N -4.268 110.241 114.554 -0.075 0.000 2.831 360 T HA 0.157 4.507 4.350 0.001 0.000 0.287 360 T C 0.970 175.568 174.700 -0.171 0.000 1.070 360 T CA -0.558 61.471 62.100 -0.119 0.000 1.010 360 T CB 1.450 70.251 68.868 -0.111 0.000 1.264 360 T HN 0.005 nan 8.240 nan 0.000 0.532 361 T N -2.705 111.689 114.554 -0.268 0.000 3.129 361 T HA 0.269 4.620 4.350 0.001 0.000 0.251 361 T C 1.437 175.950 174.700 -0.312 0.000 1.117 361 T CA 0.370 62.261 62.100 -0.347 0.000 1.034 361 T CB -0.478 67.994 68.868 -0.661 0.000 0.968 361 T HN 0.956 nan 8.240 nan 0.000 0.526 362 G N 1.186 109.743 108.800 -0.405 0.000 3.949 362 G HA2 0.403 4.363 3.960 0.001 0.000 0.295 362 G HA3 0.403 4.363 3.960 0.001 0.000 0.295 362 G C -0.024 174.672 174.900 -0.340 0.000 1.286 362 G CA -0.696 43.869 45.100 -0.891 0.000 1.171 362 G HN 0.526 nan 8.290 nan 0.000 0.586 363 E N -1.455 118.664 120.200 -0.135 0.000 2.791 363 E HA -0.271 4.079 4.350 0.001 0.000 0.271 363 E C 1.492 178.102 176.600 0.017 0.000 1.044 363 E CA 0.573 56.971 56.400 -0.003 0.000 0.814 363 E CB -1.450 28.303 29.700 0.088 0.000 1.400 363 E HN 1.221 nan 8.360 nan 0.000 0.423 364 G N -0.837 107.953 108.800 -0.016 0.000 2.194 364 G HA2 -0.296 3.664 3.960 0.001 0.000 0.236 364 G HA3 -0.296 3.664 3.960 0.001 0.000 0.236 364 G C 0.259 175.184 174.900 0.042 0.000 0.987 364 G CA 0.333 45.439 45.100 0.009 0.000 0.635 364 G HN 0.217 nan 8.290 nan 0.000 0.520 365 L N -0.050 121.227 121.223 0.089 0.000 2.358 365 L HA 0.631 4.971 4.340 0.001 0.000 0.268 365 L C 1.491 178.471 176.870 0.183 0.000 1.032 365 L CA -0.418 54.528 54.840 0.178 0.000 0.805 365 L CB 1.426 43.669 42.059 0.307 0.000 1.253 365 L HN 0.232 nan 8.230 nan 0.000 0.452 366 E N 0.922 121.205 120.200 0.137 0.000 2.030 366 E HA -0.035 4.315 4.350 0.001 0.000 0.189 366 E C -0.429 176.185 176.600 0.023 0.000 0.974 366 E CA 0.605 56.981 56.400 -0.040 0.000 0.807 366 E CB 0.162 29.707 29.700 -0.258 0.000 0.771 366 E HN 0.484 nan 8.360 nan 0.000 0.451 367 W N -0.146 121.317 121.300 0.271 0.000 2.496 367 W HA 0.602 5.262 4.660 0.001 0.000 0.327 367 W C 0.203 176.530 176.519 -0.320 0.000 1.086 367 W CA -0.559 56.857 57.345 0.117 0.000 1.222 367 W CB 1.780 31.321 29.460 0.135 0.000 1.304 367 W HN 0.106 nan 8.180 nan 0.000 0.547 368 G N 0.470 108.961 108.800 -0.514 0.000 2.694 368 G HA2 0.610 4.570 3.960 0.001 0.000 0.290 368 G HA3 0.610 4.570 3.960 0.001 0.000 0.290 368 G C -2.179 172.349 174.900 -0.621 0.000 1.386 368 G CA -0.810 43.332 45.100 -1.597 0.000 0.872 368 G HN 0.468 nan 8.290 nan 0.000 0.475 369 V N 0.444 119.935 119.914 -0.705 0.000 2.789 369 V HA 0.833 4.953 4.120 0.001 0.000 0.311 369 V C -1.187 174.524 176.094 -0.638 0.000 1.073 369 V CA -0.955 60.995 62.300 -0.583 0.000 0.921 369 V CB 1.741 33.178 31.823 -0.644 0.000 1.009 369 V HN 0.841 nan 8.190 nan 0.000 0.426 370 L N 6.013 126.873 121.223 -0.605 0.000 2.356 370 L HA 0.696 5.036 4.340 0.001 0.000 0.277 370 L C -1.630 174.853 176.870 -0.645 0.000 0.996 370 L CA -0.310 54.247 54.840 -0.472 0.000 0.822 370 L CB 1.589 43.482 42.059 -0.276 0.000 1.256 370 L HN 0.650 nan 8.230 nan 0.000 0.413 371 F N 2.679 122.501 119.950 -0.214 0.000 2.443 371 F HA 0.669 5.196 4.527 0.001 0.000 0.335 371 F C 0.847 176.329 175.800 -0.529 0.000 1.104 371 F CA -0.619 57.167 58.000 -0.357 0.000 1.013 371 F CB 2.096 40.845 39.000 -0.418 0.000 1.136 371 F HN 0.492 nan 8.300 nan 0.000 0.470 372 G N 3.301 111.928 108.800 -0.288 0.000 2.478 372 G HA2 0.641 4.602 3.960 0.001 0.000 0.317 372 G HA3 0.641 4.602 3.960 0.001 0.000 0.317 372 G C -1.563 173.196 174.900 -0.234 0.000 1.259 372 G CA -0.396 44.563 45.100 -0.235 0.000 0.933 372 G HN 0.484 nan 8.290 nan 0.000 0.478 373 F N 1.202 121.276 119.950 0.206 0.000 2.532 373 F HA 0.847 5.375 4.527 0.001 0.000 0.321 373 F C 0.762 176.685 175.800 0.205 0.000 1.089 373 F CA -0.438 57.673 58.000 0.186 0.000 0.926 373 F CB 2.946 42.063 39.000 0.194 0.000 1.168 373 F HN 0.840 nan 8.300 nan 0.000 0.459 374 G N 1.210 110.281 108.800 0.453 0.000 2.341 374 G HA2 0.423 4.383 3.960 0.001 0.000 0.299 374 G HA3 0.423 4.383 3.960 0.001 0.000 0.299 374 G C -3.390 171.768 174.900 0.430 0.000 1.274 374 G CA -1.065 44.310 45.100 0.458 0.000 0.853 374 G HN 0.218 nan 8.290 nan 0.000 0.493 375 P HA 0.319 nan 4.420 nan 0.000 0.263 375 P C 0.878 178.335 177.300 0.262 0.000 1.175 375 P CA 1.904 65.185 63.100 0.303 0.000 0.761 375 P CB 0.998 32.845 31.700 0.244 0.000 0.794 376 G N 2.500 111.391 108.800 0.151 0.000 4.241 376 G HA2 -0.145 3.815 3.960 0.001 0.000 0.193 376 G HA3 -0.145 3.815 3.960 0.001 0.000 0.193 376 G C -0.398 174.540 174.900 0.063 0.000 1.789 376 G CA -0.414 44.734 45.100 0.080 0.000 1.025 376 G HN 0.590 nan 8.290 nan 0.000 0.346 377 L N 3.430 124.689 121.223 0.060 0.000 2.433 377 L HA 0.598 4.938 4.340 0.001 0.000 0.275 377 L C -0.129 176.758 176.870 0.028 0.000 1.128 377 L CA 0.228 55.111 54.840 0.073 0.000 0.875 377 L CB 0.884 42.985 42.059 0.069 0.000 1.171 377 L HN 0.254 nan 8.230 nan 0.000 0.463 378 T N 6.579 121.136 114.554 0.006 0.000 2.837 378 T HA 0.528 4.879 4.350 0.001 0.000 0.285 378 T C -0.107 174.560 174.700 -0.055 0.000 0.984 378 T CA -0.173 61.826 62.100 -0.168 0.000 1.049 378 T CB 0.916 69.398 68.868 -0.644 0.000 0.947 378 T HN 0.395 nan 8.240 nan 0.000 0.472 379 I N 2.903 123.450 120.570 -0.039 0.000 2.418 379 I HA 0.327 4.498 4.170 0.001 0.000 0.287 379 I C 0.079 176.203 176.117 0.011 0.000 1.008 379 I CA -0.813 60.559 61.300 0.121 0.000 1.104 379 I CB 1.643 39.772 38.000 0.217 0.000 1.264 379 I HN 0.388 nan 8.210 nan 0.000 0.438 380 E N 4.895 125.106 120.200 0.018 0.000 2.156 380 E HA 0.414 4.765 4.350 0.001 0.000 0.279 380 E C -0.889 175.720 176.600 0.015 0.000 0.965 380 E CA -0.388 55.987 56.400 -0.042 0.000 0.789 380 E CB 2.277 31.949 29.700 -0.047 0.000 1.098 380 E HN 0.444 nan 8.360 nan 0.000 0.397 381 T N 1.754 116.282 114.554 -0.044 0.000 2.792 381 T HA 0.413 4.764 4.350 0.001 0.000 0.280 381 T C -0.176 174.402 174.700 -0.203 0.000 0.990 381 T CA -0.570 61.448 62.100 -0.137 0.000 0.960 381 T CB 1.361 70.268 68.868 0.065 0.000 0.939 381 T HN 0.077 nan 8.240 nan 0.000 0.439 382 V N 3.609 123.358 119.914 -0.276 0.000 2.448 382 V HA 0.437 4.558 4.120 0.001 0.000 0.295 382 V C -0.076 175.899 176.094 -0.198 0.000 1.025 382 V CA -0.855 61.327 62.300 -0.196 0.000 0.859 382 V CB 1.933 33.647 31.823 -0.182 0.000 0.988 382 V HN 0.702 nan 8.190 nan 0.000 0.431 383 V N 6.683 126.556 119.914 -0.070 0.000 2.407 383 V HA 0.470 4.591 4.120 0.001 0.000 0.278 383 V C -0.078 176.023 176.094 0.013 0.000 1.037 383 V CA -0.211 62.020 62.300 -0.114 0.000 0.900 383 V CB 1.313 32.993 31.823 -0.238 0.000 0.983 383 V HN 0.627 nan 8.190 nan 0.000 0.459 384 L N 5.332 126.569 121.223 0.022 0.000 2.333 384 L HA 0.733 5.073 4.340 0.001 0.000 0.269 384 L C -0.102 176.959 176.870 0.318 0.000 1.010 384 L CA -0.737 54.189 54.840 0.143 0.000 0.818 384 L CB 1.893 44.010 42.059 0.096 0.000 1.306 384 L HN 0.560 nan 8.230 nan 0.000 0.430 385 R N 0.750 121.434 120.500 0.307 0.000 2.599 385 R HA 0.550 4.890 4.340 0.001 0.000 0.295 385 R C -0.309 176.175 176.300 0.307 0.000 0.963 385 R CA -0.415 55.772 56.100 0.145 0.000 0.883 385 R CB 1.986 32.110 30.300 -0.293 0.000 1.171 385 R HN 0.863 nan 8.270 nan 0.000 0.450 386 S N 1.701 117.582 115.700 0.302 0.000 0.000 386 S HA 0.384 4.854 4.470 0.001 0.000 0.000 386 S C -0.090 174.480 174.600 -0.050 0.000 0.000 386 S CA -0.628 57.653 58.200 0.134 0.000 0.000 386 S CB 1.260 64.429 63.200 -0.051 0.000 0.000 386 S HN 0.311 nan 8.310 nan 0.000 0.000 387 V N 0.505 120.318 119.914 -0.168 0.000 2.735 387 V HA 0.703 4.823 4.120 0.001 0.000 0.310 387 V C 0.331 176.338 176.094 -0.145 0.000 1.061 387 V CA -0.723 61.487 62.300 -0.150 0.000 0.913 387 V CB 1.596 33.316 31.823 -0.173 0.000 1.005 387 V HN 1.240 nan 8.190 nan 0.000 0.428 388 A N 3.900 126.656 122.820 -0.106 0.000 2.477 388 A HA 0.643 4.963 4.320 0.001 0.000 0.246 388 A C -0.111 177.418 177.584 -0.092 0.000 1.078 388 A CA 0.352 52.337 52.037 -0.088 0.000 0.770 388 A CB -0.302 18.659 19.000 -0.065 0.000 1.011 388 A HN 1.188 nan 8.150 nan 0.000 0.494 389 I N 0.000 120.518 120.570 -0.086 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 389 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494