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 3bq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV CVYSGXXXTS GAVATANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.380 176.300 0.134 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 5.282 125.933 120.570 0.135 0.000 2.439 2 I HA 0.520 4.689 4.170 -0.002 0.000 0.285 2 I C -0.871 175.318 176.117 0.121 0.000 1.021 2 I CA -0.985 60.416 61.300 0.169 0.000 1.091 2 I CB 1.877 39.956 38.000 0.132 0.000 1.242 2 I HN 0.310 nan 8.210 nan 0.000 0.439 3 V N 7.207 127.211 119.914 0.150 0.000 2.384 3 V HA 0.451 4.570 4.120 -0.002 0.000 0.287 3 V C 0.076 176.256 176.094 0.144 0.000 1.020 3 V CA -0.477 61.920 62.300 0.161 0.000 0.850 3 V CB 1.873 33.824 31.823 0.213 0.000 0.987 3 V HN 0.495 nan 8.190 nan 0.000 0.436 4 I N 5.481 126.118 120.570 0.110 0.000 2.331 4 I HA 0.378 4.547 4.170 -0.002 0.000 0.292 4 I C -0.573 175.625 176.117 0.135 0.000 0.998 4 I CA -0.232 61.113 61.300 0.074 0.000 1.267 4 I CB 1.092 39.088 38.000 -0.006 0.000 1.386 4 I HN 0.574 nan 8.210 nan 0.000 0.476 5 F N 8.007 127.926 119.950 -0.051 0.000 2.436 5 F HA 0.648 5.174 4.527 -0.001 0.000 0.340 5 F C -0.762 174.926 175.800 -0.187 0.000 1.113 5 F CA -0.690 57.197 58.000 -0.188 0.000 1.022 5 F CB 1.102 39.956 39.000 -0.244 0.000 1.128 5 F HN 0.050 nan 8.300 nan 0.000 0.466 6 V N 5.629 124.963 119.914 -0.967 0.000 2.459 6 V HA 0.368 4.486 4.120 -0.002 0.000 0.295 6 V C -0.910 174.466 176.094 -1.196 0.000 1.029 6 V CA -0.698 61.141 62.300 -0.767 0.000 0.874 6 V CB 1.492 33.127 31.823 -0.312 0.000 0.985 6 V HN 0.717 nan 8.190 nan 0.000 0.438 7 D N 3.352 123.271 120.400 -0.801 0.000 2.649 7 D HA 0.408 5.047 4.640 -0.002 0.000 0.249 7 D C -1.039 175.131 176.300 -0.217 0.000 1.112 7 D CA -0.428 53.178 54.000 -0.658 0.000 0.850 7 D CB 1.632 42.156 40.800 -0.461 0.000 1.399 7 D HN 0.371 nan 8.370 nan 0.000 0.503 8 F N 1.974 121.726 119.950 -0.331 0.000 2.424 8 F HA 0.179 4.705 4.527 -0.002 0.000 0.356 8 F C 0.994 176.691 175.800 -0.172 0.000 1.110 8 F CA -1.077 56.789 58.000 -0.223 0.000 1.161 8 F CB 0.960 39.772 39.000 -0.313 0.000 1.115 8 F HN 0.043 nan 8.300 nan 0.000 0.507 9 D N 4.281 124.710 120.400 0.050 0.000 2.401 9 D HA -0.043 4.596 4.640 -0.002 0.000 0.254 9 D C -0.075 176.229 176.300 0.007 0.000 1.192 9 D CA 0.360 54.283 54.000 -0.129 0.000 0.885 9 D CB 0.226 40.998 40.800 -0.046 0.000 1.147 9 D HN 0.403 nan 8.370 nan 0.000 0.478 10 Y N 1.004 121.334 120.300 0.051 0.000 2.976 10 Y HA -0.294 4.255 4.550 -0.002 0.000 0.204 10 Y C 1.167 177.093 175.900 0.043 0.000 1.257 10 Y CA -0.152 57.956 58.100 0.014 0.000 0.856 10 Y CB -2.113 36.351 38.460 0.006 0.000 1.222 10 Y HN 0.422 nan 8.280 nan 0.000 0.442 11 F N 0.428 120.355 119.950 -0.038 0.000 2.046 11 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 11 F C 1.995 177.778 175.800 -0.028 0.000 1.123 11 F CA 1.781 59.777 58.000 -0.008 0.000 1.199 11 F CB -0.479 38.554 39.000 0.055 0.000 0.972 11 F HN 0.185 nan 8.300 nan 0.000 0.474 12 F N 0.749 120.495 119.950 -0.341 0.000 2.095 12 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 12 F C 2.706 178.166 175.800 -0.567 0.000 1.104 12 F CA 0.887 58.384 58.000 -0.837 0.000 1.232 12 F CB -1.960 36.657 39.000 -0.639 0.000 0.987 12 F HN 0.101 nan 8.300 nan 0.000 0.475 13 A N -0.065 122.718 122.820 -0.061 0.000 1.859 13 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 13 A C 2.220 179.743 177.584 -0.102 0.000 1.198 13 A CA 2.071 54.069 52.037 -0.066 0.000 0.629 13 A CB -1.106 17.887 19.000 -0.012 0.000 0.830 13 A HN 0.464 nan 8.150 nan 0.000 0.446 14 Q N -0.697 119.046 119.800 -0.094 0.000 2.096 14 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 14 Q C 2.240 178.074 176.000 -0.276 0.000 0.982 14 Q CA 1.761 57.492 55.803 -0.120 0.000 0.850 14 Q CB -0.428 28.279 28.738 -0.052 0.000 0.901 14 Q HN 0.523 nan 8.270 nan 0.000 0.422 15 V N 1.417 121.003 119.914 -0.547 0.000 2.255 15 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 15 V C 2.203 178.096 176.094 -0.336 0.000 1.051 15 V CA 1.844 63.675 62.300 -0.782 0.000 1.018 15 V CB -0.544 30.661 31.823 -1.029 0.000 0.641 15 V HN 0.332 nan 8.190 nan 0.000 0.445 16 E N 0.040 120.151 120.200 -0.149 0.000 2.085 16 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 16 E C 2.223 178.916 176.600 0.156 0.000 0.994 16 E CA 1.385 57.831 56.400 0.077 0.000 0.801 16 E CB -0.282 29.477 29.700 0.099 0.000 0.743 16 E HN 0.701 nan 8.360 nan 0.000 0.453 17 E N 0.258 120.507 120.200 0.081 0.000 2.150 17 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 17 E C 2.187 178.811 176.600 0.040 0.000 0.985 17 E CA 0.687 57.153 56.400 0.110 0.000 0.814 17 E CB 0.138 29.873 29.700 0.058 0.000 0.752 17 E HN 0.058 nan 8.360 nan 0.000 0.466 18 V N 1.512 121.420 119.914 -0.011 0.000 2.379 18 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 18 V C 2.277 178.397 176.094 0.042 0.000 1.044 18 V CA 1.203 63.516 62.300 0.021 0.000 1.036 18 V CB -0.318 31.533 31.823 0.047 0.000 0.664 18 V HN 0.272 nan 8.190 nan 0.000 0.453 19 L N 0.125 121.366 121.223 0.030 0.000 2.056 19 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 19 L C 0.562 177.412 176.870 -0.034 0.000 1.078 19 L CA 1.303 56.167 54.840 0.040 0.000 0.749 19 L CB -0.379 41.715 42.059 0.058 0.000 0.901 19 L HN 0.482 nan 8.230 nan 0.000 0.433 20 N N 0.259 118.902 118.700 -0.094 0.000 2.776 20 N HA 0.190 4.929 4.740 -0.002 0.000 0.245 20 N C -2.173 173.178 175.510 -0.265 0.000 1.121 20 N CA -1.127 51.734 53.050 -0.315 0.000 0.852 20 N CB 1.514 39.519 38.487 -0.803 0.000 1.142 20 N HN -0.041 nan 8.380 nan 0.000 0.514 21 P HA -0.151 nan 4.420 nan 0.000 0.225 21 P C 1.586 178.854 177.300 -0.053 0.000 1.148 21 P CA 1.034 64.100 63.100 -0.057 0.000 0.779 21 P CB 0.286 31.965 31.700 -0.036 0.000 0.780 22 Q N -1.450 118.275 119.800 -0.125 0.000 2.472 22 Q HA -0.119 4.220 4.340 -0.002 0.000 0.208 22 Q C 1.385 177.396 176.000 0.019 0.000 0.958 22 Q CA 1.122 56.883 55.803 -0.070 0.000 0.932 22 Q CB -1.189 27.493 28.738 -0.094 0.000 1.007 22 Q HN 0.406 nan 8.270 nan 0.000 0.508 23 Y N 1.390 121.684 120.300 -0.010 0.000 2.439 23 Y HA 0.024 4.573 4.550 -0.002 0.000 0.292 23 Y C 0.967 176.857 175.900 -0.018 0.000 1.130 23 Y CA -0.198 57.891 58.100 -0.018 0.000 1.254 23 Y CB 0.379 38.824 38.460 -0.024 0.000 1.000 23 Y HN 0.054 nan 8.280 nan 0.000 0.554 24 K N -0.100 120.385 120.400 0.142 0.000 2.336 24 K HA 0.083 4.402 4.320 -0.002 0.000 0.262 24 K C 1.117 177.757 176.600 0.065 0.000 0.992 24 K CA 0.823 57.160 56.287 0.084 0.000 0.927 24 K CB 0.137 32.669 32.500 0.054 0.000 0.956 24 K HN 0.319 nan 8.250 nan 0.000 0.495 25 G N 1.402 110.237 108.800 0.058 0.000 2.258 25 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.274 25 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.274 25 G C -0.337 174.586 174.900 0.037 0.000 1.021 25 G CA 0.828 45.960 45.100 0.052 0.000 0.798 25 G HN 0.471 nan 8.290 nan 0.000 0.507 26 K N -0.560 119.857 120.400 0.028 0.000 2.557 26 K HA 0.440 4.759 4.320 -0.002 0.000 0.257 26 K C -2.945 173.630 176.600 -0.042 0.000 0.933 26 K CA -2.069 54.220 56.287 0.003 0.000 0.820 26 K CB 2.610 35.127 32.500 0.030 0.000 1.330 26 K HN -0.139 nan 8.250 nan 0.000 0.432 27 P HA -0.008 nan 4.420 nan 0.000 0.261 27 P C -1.314 175.851 177.300 -0.226 0.000 1.203 27 P CA -0.178 62.834 63.100 -0.146 0.000 0.767 27 P CB 0.386 31.997 31.700 -0.148 0.000 0.785 28 L N 5.625 126.699 121.223 -0.250 0.000 2.346 28 L HA 0.648 4.987 4.340 -0.002 0.000 0.274 28 L C -1.185 175.485 176.870 -0.333 0.000 1.007 28 L CA -0.561 54.071 54.840 -0.346 0.000 0.818 28 L CB 2.207 44.068 42.059 -0.331 0.000 1.284 28 L HN 0.058 nan 8.230 nan 0.000 0.424 29 V N 5.258 124.940 119.914 -0.387 0.000 2.567 29 V HA 0.396 4.515 4.120 -0.002 0.000 0.298 29 V C -0.657 175.362 176.094 -0.123 0.000 1.047 29 V CA -0.695 61.435 62.300 -0.282 0.000 0.880 29 V CB 1.934 33.479 31.823 -0.462 0.000 1.009 29 V HN 0.514 nan 8.190 nan 0.000 0.429 30 V N 3.943 123.840 119.914 -0.029 0.000 2.465 30 V HA 0.421 4.539 4.120 -0.002 0.000 0.279 30 V C 0.165 176.330 176.094 0.119 0.000 1.045 30 V CA -0.196 62.142 62.300 0.064 0.000 0.938 30 V CB 1.298 33.185 31.823 0.107 0.000 0.986 30 V HN 0.990 nan 8.190 nan 0.000 0.467 31 C N 4.270 123.662 119.300 0.153 0.000 2.529 31 C HA 0.829 5.288 4.460 -0.002 0.000 0.329 31 C C 0.059 175.144 174.990 0.158 0.000 1.194 31 C CA -0.761 58.341 59.018 0.140 0.000 1.779 31 C CB 1.523 29.374 27.740 0.185 0.000 2.322 31 C HN 0.721 nan 8.230 nan 0.000 0.500 32 V N 2.152 122.099 119.914 0.054 0.000 2.686 32 V HA 0.669 4.788 4.120 -0.002 0.000 0.306 32 V C -1.900 174.170 176.094 -0.041 0.000 1.065 32 V CA -0.193 62.167 62.300 0.100 0.000 0.894 32 V CB 1.595 33.485 31.823 0.112 0.000 1.004 32 V HN 0.858 nan 8.190 nan 0.000 0.424 33 Y N 3.196 123.525 120.300 0.049 0.000 2.509 33 Y HA 0.667 5.216 4.550 -0.002 0.000 0.341 33 Y C 1.014 176.928 175.900 0.024 0.000 1.038 33 Y CA -0.178 57.940 58.100 0.031 0.000 1.089 33 Y CB 2.474 40.946 38.460 0.021 0.000 1.241 33 Y HN 0.714 nan 8.280 nan 0.000 0.468 34 S N 0.036 115.836 115.700 0.166 0.000 2.477 34 S HA 0.443 4.912 4.470 -0.002 0.000 0.261 34 S C 0.458 175.105 174.600 0.079 0.000 1.197 34 S CA -0.200 58.054 58.200 0.091 0.000 1.015 34 S CB 0.004 63.238 63.200 0.058 0.000 1.077 34 S HN 0.891 nan 8.310 nan 0.000 0.505 40 S N -0.893 114.868 115.700 0.102 0.000 2.570 40 S HA 0.890 5.359 4.470 -0.002 0.000 0.286 40 S C 0.002 174.515 174.600 -0.145 0.000 1.099 40 S CA -0.456 57.760 58.200 0.027 0.000 0.913 40 S CB 1.813 65.004 63.200 -0.014 0.000 1.085 40 S HN 1.229 nan 8.310 nan 0.000 0.480 41 G N 0.267 108.812 108.800 -0.426 0.000 2.420 41 G HA2 0.757 4.716 3.960 -0.002 0.000 0.331 41 G HA3 0.757 4.716 3.960 -0.002 0.000 0.331 41 G C -0.918 173.713 174.900 -0.449 0.000 1.168 41 G CA -0.578 43.946 45.100 -0.959 0.000 0.936 41 G HN 0.903 nan 8.290 nan 0.000 0.479 42 A N 0.536 123.155 122.820 -0.335 0.000 2.486 42 A HA 0.790 5.109 4.320 -0.002 0.000 0.289 42 A C -0.713 176.826 177.584 -0.075 0.000 1.176 42 A CA -0.557 51.392 52.037 -0.146 0.000 0.757 42 A CB 1.412 20.362 19.000 -0.082 0.000 1.337 42 A HN 1.038 nan 8.150 nan 0.000 0.423 43 V N 1.663 121.570 119.914 -0.012 0.000 2.455 43 V HA 0.396 4.515 4.120 -0.002 0.000 0.273 43 V C 1.405 177.530 176.094 0.052 0.000 1.045 43 V CA 0.533 62.853 62.300 0.033 0.000 0.976 43 V CB 0.228 32.070 31.823 0.033 0.000 0.993 43 V HN 1.174 nan 8.190 nan 0.000 0.475 44 A N 5.309 128.188 122.820 0.099 0.000 1.819 44 A HA 0.109 4.428 4.320 -0.002 0.000 0.215 44 A C 1.123 178.767 177.584 0.100 0.000 1.226 44 A CA 1.626 53.755 52.037 0.153 0.000 0.608 44 A CB -0.255 18.933 19.000 0.313 0.000 0.877 44 A HN 0.736 nan 8.150 nan 0.000 0.452 45 T N -2.860 111.754 114.554 0.101 0.000 2.716 45 T HA 0.721 5.070 4.350 -0.002 0.000 0.286 45 T C -0.722 173.973 174.700 -0.007 0.000 1.052 45 T CA 0.042 62.175 62.100 0.054 0.000 1.024 45 T CB 1.716 70.628 68.868 0.073 0.000 1.349 45 T HN 1.279 nan 8.240 nan 0.000 0.525 46 A N 1.427 124.202 122.820 -0.075 0.000 2.604 46 A HA 0.705 5.024 4.320 -0.002 0.000 0.295 46 A C -0.779 176.682 177.584 -0.205 0.000 1.067 46 A CA -0.952 50.998 52.037 -0.145 0.000 0.683 46 A CB 1.161 20.071 19.000 -0.152 0.000 1.281 46 A HN 0.849 nan 8.150 nan 0.000 0.407 47 N N 0.129 118.724 118.700 -0.174 0.000 2.418 47 N HA 0.158 4.897 4.740 -0.002 0.000 0.283 47 N C 0.841 176.282 175.510 -0.115 0.000 1.267 47 N CA -0.206 52.767 53.050 -0.129 0.000 0.975 47 N CB -0.140 38.304 38.487 -0.072 0.000 1.167 47 N HN 0.656 nan 8.380 nan 0.000 0.581 48 Y N 0.539 120.738 120.300 -0.169 0.000 2.081 48 Y HA -0.222 4.327 4.550 -0.002 0.000 0.280 48 Y C 2.095 177.920 175.900 -0.125 0.000 1.163 48 Y CA 2.526 60.538 58.100 -0.146 0.000 1.135 48 Y CB -0.293 38.123 38.460 -0.074 0.000 0.970 48 Y HN 0.640 nan 8.280 nan 0.000 0.498 49 E N 0.119 120.239 120.200 -0.133 0.000 2.106 49 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 49 E C 2.444 178.925 176.600 -0.198 0.000 0.984 49 E CA 1.091 57.364 56.400 -0.210 0.000 0.806 49 E CB -1.162 28.477 29.700 -0.102 0.000 0.750 49 E HN 0.505 nan 8.360 nan 0.000 0.458 50 A N 2.327 125.043 122.820 -0.174 0.000 1.865 50 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 50 A C 2.334 179.814 177.584 -0.173 0.000 1.191 50 A CA 1.733 53.666 52.037 -0.174 0.000 0.623 50 A CB -0.584 18.298 19.000 -0.196 0.000 0.826 50 A HN 0.126 nan 8.150 nan 0.000 0.444 51 R N -0.655 119.720 120.500 -0.208 0.000 2.105 51 R HA -0.145 4.194 4.340 -0.002 0.000 0.239 51 R C 2.333 178.510 176.300 -0.205 0.000 1.135 51 R CA 1.604 57.580 56.100 -0.206 0.000 0.967 51 R CB -0.295 29.847 30.300 -0.263 0.000 0.861 51 R HN 0.590 nan 8.270 nan 0.000 0.442 52 K N 1.020 121.244 120.400 -0.294 0.000 2.001 52 K HA -0.153 4.166 4.320 -0.002 0.000 0.214 52 K C 1.916 178.410 176.600 -0.177 0.000 1.050 52 K CA 1.465 57.570 56.287 -0.302 0.000 0.934 52 K CB -0.189 32.068 32.500 -0.404 0.000 0.718 52 K HN 0.086 nan 8.250 nan 0.000 0.443 53 L N -0.691 120.443 121.223 -0.148 0.000 2.549 53 L HA -0.087 4.252 4.340 -0.002 0.000 0.230 53 L C 1.290 178.116 176.870 -0.072 0.000 1.162 53 L CA 0.939 55.722 54.840 -0.095 0.000 0.834 53 L CB -0.121 41.890 42.059 -0.079 0.000 0.947 53 L HN 0.700 nan 8.230 nan 0.000 0.452 54 G N -1.368 107.382 108.800 -0.083 0.000 2.184 54 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.206 54 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.206 54 G C 0.242 175.113 174.900 -0.048 0.000 0.995 54 G CA -0.117 44.948 45.100 -0.058 0.000 0.651 54 G HN 0.045 nan 8.290 nan 0.000 0.511 55 V N 1.327 121.205 119.914 -0.060 0.000 3.096 55 V HA 0.567 4.686 4.120 -0.002 0.000 0.306 55 V C 0.655 176.720 176.094 -0.048 0.000 1.088 55 V CA 1.142 63.415 62.300 -0.044 0.000 1.129 55 V CB 1.261 33.050 31.823 -0.057 0.000 1.014 55 V HN 0.865 nan 8.190 nan 0.000 0.486 56 K N 1.512 121.898 120.400 -0.024 0.000 2.639 56 K HA 0.690 5.009 4.320 -0.002 0.000 0.279 56 K C -0.917 175.689 176.600 0.009 0.000 0.976 56 K CA -0.703 55.578 56.287 -0.009 0.000 0.861 56 K CB 1.430 33.932 32.500 0.002 0.000 1.436 56 K HN 0.832 nan 8.250 nan 0.000 0.400 57 A N 0.703 123.538 122.820 0.025 0.000 2.561 57 A HA 0.401 4.720 4.320 -0.002 0.000 0.234 57 A C 1.439 179.034 177.584 0.019 0.000 1.055 57 A CA 1.582 53.636 52.037 0.029 0.000 0.756 57 A CB -1.124 17.898 19.000 0.037 0.000 0.986 57 A HN 1.733 nan 8.150 nan 0.000 0.505 58 G N 1.001 109.810 108.800 0.014 0.000 2.284 58 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.247 58 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.247 58 G C 0.532 175.428 174.900 -0.006 0.000 1.012 58 G CA 0.474 45.576 45.100 0.004 0.000 0.618 58 G HN 1.151 nan 8.290 nan 0.000 0.521 59 M N 2.974 122.573 119.600 -0.002 0.000 2.269 59 M HA 0.363 4.842 4.480 -0.002 0.000 0.350 59 M C -1.985 174.305 176.300 -0.018 0.000 1.429 59 M CA -1.113 54.184 55.300 -0.005 0.000 1.063 59 M CB 0.588 33.190 32.600 0.004 0.000 1.841 59 M HN 0.040 nan 8.290 nan 0.000 0.455 60 P HA 0.084 nan 4.420 nan 0.000 0.271 60 P C 0.310 177.578 177.300 -0.053 0.000 1.216 60 P CA 0.082 63.150 63.100 -0.054 0.000 0.776 60 P CB 0.493 32.164 31.700 -0.047 0.000 0.881 61 I N 2.040 122.556 120.570 -0.090 0.000 2.264 61 I HA -0.271 3.897 4.170 -0.002 0.000 0.248 61 I C 2.092 178.132 176.117 -0.129 0.000 1.111 61 I CA 1.417 62.656 61.300 -0.102 0.000 1.382 61 I CB -0.371 37.535 38.000 -0.156 0.000 1.060 61 I HN 0.410 nan 8.210 nan 0.000 0.418 62 I N 0.515 121.025 120.570 -0.101 0.000 2.091 62 I HA -0.355 3.814 4.170 -0.002 0.000 0.239 62 I C 2.551 178.636 176.117 -0.055 0.000 1.061 62 I CA 1.567 62.819 61.300 -0.081 0.000 1.317 62 I CB -0.356 37.612 38.000 -0.054 0.000 1.031 62 I HN 0.115 nan 8.210 nan 0.000 0.401 63 K N 0.957 121.336 120.400 -0.034 0.000 2.032 63 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 63 K C 2.137 178.740 176.600 0.005 0.000 1.048 63 K CA 1.725 58.003 56.287 -0.014 0.000 0.927 63 K CB -0.656 31.837 32.500 -0.012 0.000 0.712 63 K HN 0.382 nan 8.250 nan 0.000 0.441 64 A N 0.267 123.102 122.820 0.025 0.000 1.902 64 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 64 A C 2.164 179.828 177.584 0.134 0.000 1.181 64 A CA 1.874 53.968 52.037 0.095 0.000 0.623 64 A CB -0.495 18.619 19.000 0.190 0.000 0.818 64 A HN 0.257 nan 8.150 nan 0.000 0.443 65 M N -0.980 118.649 119.600 0.048 0.000 2.213 65 M HA -0.209 4.270 4.480 -0.002 0.000 0.263 65 M C 2.334 178.650 176.300 0.026 0.000 1.062 65 M CA 1.401 56.714 55.300 0.023 0.000 1.105 65 M CB -0.283 32.231 32.600 -0.143 0.000 1.385 65 M HN 0.489 nan 8.290 nan 0.000 0.417 66 Q N 0.127 119.931 119.800 0.006 0.000 2.135 66 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 66 Q C 1.789 177.797 176.000 0.012 0.000 0.981 66 Q CA 1.585 57.390 55.803 0.004 0.000 0.856 66 Q CB -0.203 28.533 28.738 -0.004 0.000 0.902 66 Q HN 0.736 nan 8.270 nan 0.000 0.425 67 I N -5.312 115.272 120.570 0.022 0.000 4.057 67 I HA 0.397 4.566 4.170 -0.002 0.000 0.334 67 I C 0.433 176.561 176.117 0.018 0.000 1.308 67 I CA -0.165 61.142 61.300 0.013 0.000 1.125 67 I CB 0.880 38.881 38.000 0.001 0.000 1.034 67 I HN -0.146 nan 8.210 nan 0.000 0.401 68 A N 2.732 125.584 122.820 0.054 0.000 3.266 68 A HA 0.541 4.860 4.320 -0.002 0.000 0.310 68 A C -2.099 175.561 177.584 0.127 0.000 1.066 68 A CA -0.774 51.298 52.037 0.059 0.000 0.839 68 A CB 0.052 19.066 19.000 0.023 0.000 1.192 68 A HN 0.078 nan 8.150 nan 0.000 0.496 69 P HA -0.119 nan 4.420 nan 0.000 0.220 69 P C 1.358 178.719 177.300 0.102 0.000 1.152 69 P CA 1.685 64.844 63.100 0.099 0.000 0.812 69 P CB 0.114 31.843 31.700 0.049 0.000 0.792 70 S N -1.170 114.563 115.700 0.055 0.000 2.607 70 S HA 0.234 4.703 4.470 -0.002 0.000 0.224 70 S C 1.042 175.645 174.600 0.005 0.000 0.969 70 S CA -0.211 58.008 58.200 0.031 0.000 0.927 70 S CB -1.007 62.197 63.200 0.007 0.000 0.772 70 S HN 0.176 nan 8.310 nan 0.000 0.533 71 A N 1.228 124.048 122.820 0.001 0.000 2.332 71 A HA 0.653 4.972 4.320 -0.002 0.000 0.258 71 A C 0.028 177.481 177.584 -0.218 0.000 1.087 71 A CA -0.629 51.288 52.037 -0.200 0.000 0.802 71 A CB 0.129 18.857 19.000 -0.453 0.000 1.042 71 A HN 0.562 nan 8.150 nan 0.000 0.489 72 I N 1.341 121.699 120.570 -0.354 0.000 2.312 72 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 72 I C -1.301 174.581 176.117 -0.392 0.000 1.008 72 I CA -0.107 61.044 61.300 -0.247 0.000 1.226 72 I CB 0.701 38.552 38.000 -0.249 0.000 1.371 72 I HN 0.556 nan 8.210 nan 0.000 0.468 73 Y N 6.282 126.545 120.300 -0.061 0.000 2.385 73 Y HA 0.415 4.964 4.550 -0.002 0.000 0.341 73 Y C 0.296 176.187 175.900 -0.015 0.000 0.965 73 Y CA -0.867 57.213 58.100 -0.034 0.000 1.180 73 Y CB 1.200 39.663 38.460 0.005 0.000 1.139 73 Y HN 0.313 nan 8.280 nan 0.000 0.502 74 V N 2.265 122.220 119.914 0.069 0.000 2.732 74 V HA 0.771 4.890 4.120 -0.002 0.000 0.310 74 V C -2.669 173.501 176.094 0.126 0.000 1.053 74 V CA -2.987 59.355 62.300 0.071 0.000 0.957 74 V CB 1.888 33.713 31.823 0.002 0.000 1.018 74 V HN 0.457 nan 8.190 nan 0.000 0.452 75 P HA 0.293 nan 4.420 nan 0.000 0.281 75 P C -0.499 176.865 177.300 0.106 0.000 1.249 75 P CA -0.644 62.538 63.100 0.136 0.000 0.810 75 P CB 1.165 32.913 31.700 0.081 0.000 1.008 76 M N 3.114 122.788 119.600 0.123 0.000 2.233 76 M HA 0.189 4.668 4.480 -0.002 0.000 0.350 76 M C -0.099 176.155 176.300 -0.076 0.000 1.176 76 M CA 0.209 55.573 55.300 0.107 0.000 1.150 76 M CB 0.416 33.107 32.600 0.152 0.000 1.530 76 M HN 0.238 nan 8.290 nan 0.000 0.459 77 R N 4.020 124.285 120.500 -0.392 0.000 2.587 77 R HA 0.227 4.566 4.340 -0.002 0.000 0.283 77 R C 0.597 176.334 176.300 -0.938 0.000 1.472 77 R CA -0.656 55.071 56.100 -0.621 0.000 1.578 77 R CB 0.657 30.587 30.300 -0.617 0.000 1.130 77 R HN 0.764 nan 8.270 nan 0.000 0.602 78 K N 1.655 121.803 120.400 -0.420 0.000 2.032 78 K HA -0.173 4.145 4.320 -0.002 0.000 0.218 78 K C -0.870 175.648 176.600 -0.138 0.000 1.054 78 K CA 1.936 58.114 56.287 -0.181 0.000 0.941 78 K CB -0.736 31.776 32.500 0.020 0.000 0.720 78 K HN 0.307 nan 8.250 nan 0.000 0.449 79 P HA -0.181 nan 4.420 nan 0.000 0.215 79 P C 1.752 179.028 177.300 -0.040 0.000 1.163 79 P CA 1.668 64.743 63.100 -0.043 0.000 0.894 79 P CB -0.311 31.357 31.700 -0.054 0.000 0.791 80 I N -1.882 118.586 120.570 -0.169 0.000 2.286 80 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 80 I C 2.731 178.915 176.117 0.112 0.000 1.115 80 I CA 1.608 62.868 61.300 -0.067 0.000 1.392 80 I CB -1.068 36.848 38.000 -0.140 0.000 1.065 80 I HN -0.075 nan 8.210 nan 0.000 0.418 81 Y N 1.118 121.442 120.300 0.040 0.000 2.293 81 Y HA -0.176 4.373 4.550 -0.002 0.000 0.291 81 Y C 2.573 178.725 175.900 0.419 0.000 1.137 81 Y CA 0.489 58.656 58.100 0.112 0.000 1.202 81 Y CB -0.383 38.028 38.460 -0.082 0.000 0.990 81 Y HN 0.190 nan 8.280 nan 0.000 0.537 82 E N 0.668 121.117 120.200 0.415 0.000 2.051 82 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 82 E C 2.471 179.268 176.600 0.330 0.000 0.991 82 E CA 0.874 57.499 56.400 0.376 0.000 0.799 82 E CB -0.247 29.613 29.700 0.267 0.000 0.748 82 E HN 0.463 nan 8.360 nan 0.000 0.449 83 A N 0.600 123.572 122.820 0.254 0.000 1.940 83 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 83 A C 1.920 179.639 177.584 0.225 0.000 1.176 83 A CA 1.172 53.322 52.037 0.188 0.000 0.631 83 A CB -0.671 18.403 19.000 0.123 0.000 0.814 83 A HN 0.234 nan 8.150 nan 0.000 0.446 84 F N -0.262 119.827 119.950 0.232 0.000 2.163 84 F HA -0.080 4.446 4.527 -0.002 0.000 0.297 84 F C 2.929 178.965 175.800 0.394 0.000 1.094 84 F CA 1.567 59.731 58.000 0.274 0.000 1.290 84 F CB -0.129 39.026 39.000 0.258 0.000 1.017 84 F HN 0.269 nan 8.300 nan 0.000 0.483 85 S N 0.277 116.425 115.700 0.747 0.000 2.348 85 S HA -0.207 4.262 4.470 -0.002 0.000 0.221 85 S C 2.000 176.785 174.600 0.308 0.000 1.033 85 S CA 1.807 60.322 58.200 0.526 0.000 1.010 85 S CB -0.443 63.034 63.200 0.462 0.000 0.891 85 S HN 0.379 nan 8.310 nan 0.000 0.442 86 N N 1.179 120.029 118.700 0.249 0.000 2.149 86 N HA -0.073 4.665 4.740 -0.002 0.000 0.188 86 N C 1.855 177.427 175.510 0.104 0.000 1.019 86 N CA 0.941 54.086 53.050 0.158 0.000 0.857 86 N CB -0.521 38.048 38.487 0.136 0.000 0.997 86 N HN 0.418 nan 8.380 nan 0.000 0.426 87 R N 0.577 121.120 120.500 0.073 0.000 2.091 87 R HA 0.044 4.383 4.340 -0.002 0.000 0.238 87 R C 2.219 178.533 176.300 0.023 0.000 1.136 87 R CA 1.010 57.113 56.100 0.006 0.000 0.959 87 R CB -0.174 30.072 30.300 -0.091 0.000 0.856 87 R HN 0.242 nan 8.270 nan 0.000 0.437 88 I N -0.094 120.509 120.570 0.055 0.000 2.286 88 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 88 I C 2.048 178.230 176.117 0.107 0.000 1.104 88 I CA 0.817 62.144 61.300 0.046 0.000 1.397 88 I CB -0.271 37.694 38.000 -0.058 0.000 1.072 88 I HN 0.153 nan 8.210 nan 0.000 0.417 89 M N 0.611 120.300 119.600 0.148 0.000 2.106 89 M HA -0.229 4.250 4.480 -0.002 0.000 0.259 89 M C 1.904 178.254 176.300 0.083 0.000 1.068 89 M CA 1.914 57.289 55.300 0.125 0.000 1.100 89 M CB -1.825 30.843 32.600 0.114 0.000 1.351 89 M HN 0.290 nan 8.290 nan 0.000 0.404 90 N N 0.344 119.083 118.700 0.064 0.000 2.166 90 N HA -0.070 4.669 4.740 -0.002 0.000 0.186 90 N C 1.813 177.338 175.510 0.025 0.000 1.019 90 N CA 0.922 53.995 53.050 0.037 0.000 0.856 90 N CB -0.114 38.387 38.487 0.024 0.000 0.993 90 N HN 0.255 nan 8.380 nan 0.000 0.426 91 L N 0.438 121.684 121.223 0.038 0.000 1.989 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 91 L C 2.039 178.974 176.870 0.108 0.000 1.071 91 L CA 1.090 55.960 54.840 0.049 0.000 0.749 91 L CB -0.551 41.550 42.059 0.070 0.000 0.890 91 L HN 0.256 nan 8.230 nan 0.000 0.431 92 L N -0.265 121.039 121.223 0.135 0.000 2.042 92 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 92 L C 2.387 179.329 176.870 0.119 0.000 1.076 92 L CA 1.589 56.528 54.840 0.164 0.000 0.749 92 L CB -0.784 41.341 42.059 0.110 0.000 0.893 92 L HN 0.417 nan 8.230 nan 0.000 0.432 93 N N 0.658 119.396 118.700 0.064 0.000 2.036 93 N HA -0.232 4.507 4.740 -0.002 0.000 0.195 93 N C 1.720 177.233 175.510 0.004 0.000 1.037 93 N CA 1.589 54.662 53.050 0.039 0.000 0.855 93 N CB -0.018 38.486 38.487 0.029 0.000 1.033 93 N HN 0.133 nan 8.380 nan 0.000 0.423 94 K N -0.349 120.015 120.400 -0.060 0.000 2.211 94 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 94 K C 1.413 177.901 176.600 -0.186 0.000 1.047 94 K CA 1.135 57.332 56.287 -0.150 0.000 0.935 94 K CB -0.632 31.718 32.500 -0.251 0.000 0.728 94 K HN 0.571 nan 8.250 nan 0.000 0.452 95 H N -0.129 118.945 119.070 0.008 0.000 2.548 95 H HA 0.246 4.801 4.556 -0.002 0.000 0.268 95 H C 0.564 175.897 175.328 0.008 0.000 0.975 95 H CA 0.461 56.512 56.048 0.004 0.000 1.195 95 H CB 0.356 30.117 29.762 -0.001 0.000 1.397 95 H HN 0.131 nan 8.280 nan 0.000 0.572 96 A N 0.370 123.252 122.820 0.104 0.000 2.374 96 A HA 0.290 4.609 4.320 -0.002 0.000 0.317 96 A C 0.416 178.033 177.584 0.054 0.000 1.094 96 A CA -0.728 51.358 52.037 0.081 0.000 0.765 96 A CB 1.546 20.596 19.000 0.084 0.000 1.268 96 A HN -0.034 nan 8.150 nan 0.000 0.438 97 D N 0.657 121.087 120.400 0.050 0.000 2.078 97 D HA -0.033 4.606 4.640 -0.002 0.000 0.193 97 D C 0.019 176.343 176.300 0.040 0.000 0.990 97 D CA 1.644 55.667 54.000 0.039 0.000 0.827 97 D CB 0.050 40.873 40.800 0.037 0.000 0.975 97 D HN 0.489 nan 8.370 nan 0.000 0.451 98 K N -0.226 120.203 120.400 0.048 0.000 2.324 98 K HA 0.551 4.870 4.320 -0.002 0.000 0.253 98 K C -0.639 176.002 176.600 0.070 0.000 0.932 98 K CA -0.472 55.846 56.287 0.051 0.000 0.799 98 K CB 3.125 35.651 32.500 0.045 0.000 1.154 98 K HN -0.041 nan 8.250 nan 0.000 0.425 99 I N 0.731 121.342 120.570 0.069 0.000 2.474 99 I HA 0.342 4.511 4.170 -0.002 0.000 0.294 99 I C -1.102 175.071 176.117 0.092 0.000 1.005 99 I CA -0.381 60.970 61.300 0.086 0.000 1.113 99 I CB 1.336 39.380 38.000 0.072 0.000 1.289 99 I HN 0.620 nan 8.210 nan 0.000 0.436 100 E N 6.542 126.823 120.200 0.135 0.000 2.185 100 E HA 0.344 4.693 4.350 -0.002 0.000 0.261 100 E C -1.569 175.121 176.600 0.150 0.000 0.879 100 E CA -0.723 55.762 56.400 0.142 0.000 0.756 100 E CB 1.954 31.759 29.700 0.174 0.000 1.152 100 E HN 0.493 nan 8.360 nan 0.000 0.416 101 V N 4.696 124.661 119.914 0.085 0.000 2.322 101 V HA 0.127 4.246 4.120 -0.002 0.000 0.258 101 V C 1.173 177.296 176.094 0.048 0.000 1.074 101 V CA 0.251 62.575 62.300 0.039 0.000 0.909 101 V CB 0.348 32.181 31.823 0.018 0.000 1.090 101 V HN 0.849 nan 8.190 nan 0.000 0.486 102 A N 4.426 127.294 122.820 0.079 0.000 1.902 102 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 102 A C 1.254 178.848 177.584 0.017 0.000 1.181 102 A CA 1.545 53.647 52.037 0.108 0.000 0.623 102 A CB -0.024 19.098 19.000 0.203 0.000 0.818 102 A HN 1.026 nan 8.150 nan 0.000 0.443 103 S N -3.402 112.265 115.700 -0.055 0.000 2.661 103 S HA 0.427 4.896 4.470 -0.002 0.000 0.268 103 S C 0.598 175.122 174.600 -0.127 0.000 1.162 103 S CA 0.064 58.218 58.200 -0.075 0.000 0.817 103 S CB -0.015 63.137 63.200 -0.080 0.000 1.141 103 S HN 0.444 nan 8.310 nan 0.000 0.477 104 I N 1.027 121.559 120.570 -0.063 0.000 2.300 104 I HA -0.203 3.966 4.170 -0.002 0.000 0.252 104 I C 0.956 176.893 176.117 -0.300 0.000 1.119 104 I CA 2.522 63.809 61.300 -0.022 0.000 1.384 104 I CB -0.142 37.976 38.000 0.197 0.000 1.062 104 I HN 0.840 nan 8.210 nan 0.000 0.426 105 D N -0.989 119.099 120.400 -0.520 0.000 2.513 105 D HA 0.143 4.781 4.640 -0.002 0.000 0.222 105 D C -0.181 175.316 176.300 -1.339 0.000 1.210 105 D CA -0.186 53.131 54.000 -1.139 0.000 0.825 105 D CB -0.025 40.383 40.800 -0.653 0.000 1.037 105 D HN 0.357 nan 8.370 nan 0.000 0.506 106 E N -0.007 119.692 120.200 -0.834 0.000 2.275 106 E HA 0.720 5.069 4.350 -0.002 0.000 0.270 106 E C -1.384 174.949 176.600 -0.446 0.000 0.882 106 E CA -1.145 54.862 56.400 -0.654 0.000 0.758 106 E CB 2.468 32.043 29.700 -0.209 0.000 1.195 106 E HN 0.173 nan 8.360 nan 0.000 0.419 107 A N 2.508 125.027 122.820 -0.501 0.000 2.486 107 A HA 0.651 4.970 4.320 -0.002 0.000 0.300 107 A C -1.830 175.654 177.584 -0.166 0.000 1.048 107 A CA -0.600 51.311 52.037 -0.210 0.000 0.696 107 A CB 0.804 19.726 19.000 -0.130 0.000 1.278 107 A HN 0.547 nan 8.150 nan 0.000 0.405 108 Y N 0.460 120.858 120.300 0.163 0.000 2.361 108 Y HA 0.640 5.189 4.550 -0.002 0.000 0.332 108 Y C -0.328 175.631 175.900 0.099 0.000 1.101 108 Y CA -0.462 57.752 58.100 0.190 0.000 1.137 108 Y CB 1.709 40.260 38.460 0.152 0.000 1.207 108 Y HN 0.468 nan 8.280 nan 0.000 0.463 109 L N 3.293 124.664 121.223 0.246 0.000 2.406 109 L HA 0.289 4.628 4.340 -0.002 0.000 0.272 109 L C -0.829 176.122 176.870 0.136 0.000 0.980 109 L CA -0.583 54.346 54.840 0.148 0.000 0.831 109 L CB 1.627 43.742 42.059 0.093 0.000 1.253 109 L HN 0.563 nan 8.230 nan 0.000 0.406 110 D N 2.267 122.732 120.400 0.107 0.000 2.280 110 D HA 0.295 4.934 4.640 -0.002 0.000 0.243 110 D C 0.534 176.874 176.300 0.066 0.000 1.129 110 D CA -0.028 54.022 54.000 0.083 0.000 0.848 110 D CB 1.937 42.775 40.800 0.064 0.000 1.107 110 D HN 0.371 nan 8.370 nan 0.000 0.471 111 V N 1.011 120.959 119.914 0.058 0.000 3.432 111 V HA 0.076 4.195 4.120 -0.002 0.000 0.298 111 V C 1.735 177.852 176.094 0.038 0.000 1.464 111 V CA 0.208 62.534 62.300 0.043 0.000 1.046 111 V CB -0.164 31.674 31.823 0.025 0.000 0.887 111 V HN 0.465 nan 8.190 nan 0.000 0.441 112 T N 1.663 116.246 114.554 0.048 0.000 2.602 112 T HA -0.328 4.021 4.350 -0.002 0.000 0.264 112 T C 1.794 176.518 174.700 0.040 0.000 1.085 112 T CA 2.795 64.925 62.100 0.051 0.000 1.164 112 T CB -0.649 68.251 68.868 0.053 0.000 0.860 112 T HN 0.581 nan 8.240 nan 0.000 0.442 113 N N 0.516 119.237 118.700 0.034 0.000 2.039 113 N HA -0.070 4.669 4.740 -0.002 0.000 0.193 113 N C 1.949 177.475 175.510 0.027 0.000 1.044 113 N CA 1.235 54.302 53.050 0.028 0.000 0.847 113 N CB -0.397 38.106 38.487 0.025 0.000 1.030 113 N HN 0.208 nan 8.380 nan 0.000 0.422 114 K N 0.925 121.342 120.400 0.029 0.000 2.097 114 K HA -0.148 4.171 4.320 -0.002 0.000 0.214 114 K C 1.556 178.170 176.600 0.023 0.000 1.052 114 K CA 1.322 57.627 56.287 0.030 0.000 0.932 114 K CB -0.489 32.036 32.500 0.041 0.000 0.716 114 K HN 0.270 nan 8.250 nan 0.000 0.455 115 V N -2.432 117.491 119.914 0.016 0.000 3.514 115 V HA 0.241 4.360 4.120 -0.002 0.000 0.301 115 V C 0.224 176.329 176.094 0.018 0.000 1.346 115 V CA 0.511 62.816 62.300 0.008 0.000 1.156 115 V CB -0.627 31.188 31.823 -0.014 0.000 1.029 115 V HN 0.465 nan 8.190 nan 0.000 0.428 116 E N 1.073 121.287 120.200 0.023 0.000 2.269 116 E HA -0.259 4.090 4.350 -0.002 0.000 0.223 116 E C 1.315 177.935 176.600 0.034 0.000 1.244 116 E CA 0.636 57.051 56.400 0.026 0.000 0.713 116 E CB -1.374 28.339 29.700 0.021 0.000 1.178 116 E HN 1.512 nan 8.360 nan 0.000 0.370 117 G N 0.241 109.068 108.800 0.045 0.000 2.212 117 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.266 117 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.266 117 G C 0.080 175.032 174.900 0.087 0.000 0.978 117 G CA 0.235 45.374 45.100 0.064 0.000 0.632 117 G HN 0.509 nan 8.290 nan 0.000 0.537 118 N N 0.235 118.975 118.700 0.067 0.000 2.402 118 N HA 0.283 5.022 4.740 -0.002 0.000 0.252 118 N C 1.118 176.687 175.510 0.098 0.000 1.118 118 N CA -0.273 52.825 53.050 0.080 0.000 0.945 118 N CB 0.171 38.685 38.487 0.045 0.000 1.147 118 N HN 0.115 nan 8.380 nan 0.000 0.495 119 F N 3.890 123.843 119.950 0.005 0.000 2.134 119 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 119 F C 2.028 177.827 175.800 -0.001 0.000 1.097 119 F CA 1.343 59.345 58.000 0.002 0.000 1.264 119 F CB 0.351 39.351 39.000 0.000 0.000 1.001 119 F HN 0.530 nan 8.300 nan 0.000 0.479 120 E N 0.400 120.658 120.200 0.097 0.000 2.051 120 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 120 E C 1.840 178.394 176.600 -0.078 0.000 0.991 120 E CA 1.687 58.090 56.400 0.006 0.000 0.799 120 E CB -0.957 28.770 29.700 0.045 0.000 0.748 120 E HN 0.608 nan 8.360 nan 0.000 0.449 121 N N 0.250 118.918 118.700 -0.052 0.000 2.272 121 N HA -0.125 4.614 4.740 -0.002 0.000 0.185 121 N C 1.911 177.350 175.510 -0.118 0.000 1.014 121 N CA 0.725 53.737 53.050 -0.063 0.000 0.870 121 N CB -0.215 38.254 38.487 -0.029 0.000 0.975 121 N HN 0.170 nan 8.380 nan 0.000 0.433 122 G N 1.678 110.358 108.800 -0.200 0.000 2.433 122 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 122 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 122 G C 1.440 176.147 174.900 -0.322 0.000 1.186 122 G CA 0.556 45.470 45.100 -0.310 0.000 0.779 122 G HN 0.207 nan 8.290 nan 0.000 0.543 123 I N 0.361 120.711 120.570 -0.366 0.000 2.179 123 I HA -0.137 4.032 4.170 -0.002 0.000 0.242 123 I C 2.717 178.743 176.117 -0.151 0.000 1.088 123 I CA 1.364 62.514 61.300 -0.249 0.000 1.357 123 I CB -0.361 37.525 38.000 -0.191 0.000 1.051 123 I HN 0.208 nan 8.210 nan 0.000 0.409 124 E N 0.716 120.844 120.200 -0.121 0.000 2.077 124 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 124 E C 2.074 178.615 176.600 -0.100 0.000 0.989 124 E CA 1.041 57.388 56.400 -0.088 0.000 0.800 124 E CB -0.116 29.547 29.700 -0.061 0.000 0.746 124 E HN 0.262 nan 8.360 nan 0.000 0.452 125 L N 1.016 122.172 121.223 -0.111 0.000 1.990 125 L HA -0.214 4.125 4.340 -0.002 0.000 0.213 125 L C 2.165 178.938 176.870 -0.162 0.000 1.072 125 L CA 2.334 57.097 54.840 -0.128 0.000 0.755 125 L CB -0.966 41.030 42.059 -0.106 0.000 0.889 125 L HN 0.094 nan 8.230 nan 0.000 0.432 126 A N -0.619 122.112 122.820 -0.148 0.000 1.917 126 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 126 A C 2.509 180.021 177.584 -0.120 0.000 1.182 126 A CA 2.101 54.056 52.037 -0.136 0.000 0.633 126 A CB -0.650 18.271 19.000 -0.130 0.000 0.819 126 A HN 0.536 nan 8.150 nan 0.000 0.448 127 R N -0.747 119.689 120.500 -0.106 0.000 2.073 127 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 127 R C 2.398 178.642 176.300 -0.094 0.000 1.134 127 R CA 1.781 57.831 56.100 -0.084 0.000 0.952 127 R CB -0.265 29.996 30.300 -0.066 0.000 0.850 127 R HN 0.610 nan 8.270 nan 0.000 0.433 128 K N 0.571 120.902 120.400 -0.114 0.000 2.152 128 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 128 K C 1.906 178.402 176.600 -0.172 0.000 1.048 128 K CA 1.358 57.570 56.287 -0.126 0.000 0.933 128 K CB -0.045 32.374 32.500 -0.134 0.000 0.721 128 K HN 0.139 nan 8.250 nan 0.000 0.447 129 I N 0.791 121.227 120.570 -0.223 0.000 2.193 129 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 129 I C 2.277 178.324 176.117 -0.116 0.000 1.084 129 I CA 1.185 62.348 61.300 -0.229 0.000 1.365 129 I CB -0.139 37.724 38.000 -0.229 0.000 1.064 129 I HN 0.117 nan 8.210 nan 0.000 0.410 130 K N 0.467 120.810 120.400 -0.095 0.000 2.034 130 K HA -0.294 4.025 4.320 -0.002 0.000 0.214 130 K C 2.150 178.719 176.600 -0.051 0.000 1.051 130 K CA 1.924 58.173 56.287 -0.064 0.000 0.931 130 K CB -0.271 32.194 32.500 -0.058 0.000 0.715 130 K HN 0.420 nan 8.250 nan 0.000 0.446 131 Q N 0.170 119.939 119.800 -0.052 0.000 2.124 131 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 131 Q C 2.150 178.134 176.000 -0.026 0.000 0.977 131 Q CA 1.473 57.254 55.803 -0.036 0.000 0.850 131 Q CB -0.024 28.693 28.738 -0.034 0.000 0.901 131 Q HN 0.400 nan 8.270 nan 0.000 0.429 132 E N 1.076 121.258 120.200 -0.030 0.000 2.047 132 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 132 E C 1.895 178.492 176.600 -0.005 0.000 0.987 132 E CA 0.862 57.258 56.400 -0.005 0.000 0.799 132 E CB -0.055 29.657 29.700 0.020 0.000 0.752 132 E HN 0.331 nan 8.360 nan 0.000 0.449 133 I N 0.775 121.333 120.570 -0.019 0.000 2.226 133 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 133 I C 2.516 178.623 176.117 -0.018 0.000 1.100 133 I CA 0.505 61.788 61.300 -0.029 0.000 1.374 133 I CB -0.238 37.725 38.000 -0.062 0.000 1.057 133 I HN 0.256 nan 8.210 nan 0.000 0.413 134 L N 1.250 122.464 121.223 -0.016 0.000 1.994 134 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 134 L C 2.523 179.393 176.870 0.001 0.000 1.071 134 L CA 2.141 56.978 54.840 -0.006 0.000 0.745 134 L CB -0.659 41.393 42.059 -0.012 0.000 0.892 134 L HN 0.241 nan 8.230 nan 0.000 0.431 135 E N -0.328 119.871 120.200 -0.003 0.000 2.077 135 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 135 E C 2.071 178.672 176.600 0.002 0.000 0.989 135 E CA 1.761 58.161 56.400 -0.000 0.000 0.800 135 E CB -0.144 29.555 29.700 -0.002 0.000 0.746 135 E HN 0.438 nan 8.360 nan 0.000 0.452 136 K N -0.504 119.896 120.400 0.000 0.000 2.098 136 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 136 K C 1.450 178.044 176.600 -0.009 0.000 1.051 136 K CA 1.025 57.309 56.287 -0.006 0.000 0.957 136 K CB 0.232 32.727 32.500 -0.008 0.000 0.738 136 K HN 0.139 nan 8.250 nan 0.000 0.447 137 E N 0.383 120.587 120.200 0.007 0.000 2.562 137 E HA 0.046 4.395 4.350 -0.002 0.000 0.214 137 E C -0.409 176.259 176.600 0.114 0.000 0.979 137 E CA 0.011 56.438 56.400 0.045 0.000 1.002 137 E CB 0.836 30.564 29.700 0.048 0.000 1.048 137 E HN -0.003 nan 8.360 nan 0.000 0.488 138 K N 0.404 120.841 120.400 0.062 0.000 3.160 138 K HA -0.150 4.169 4.320 -0.002 0.000 0.280 138 K C -0.401 176.231 176.600 0.053 0.000 1.154 138 K CA 0.497 56.817 56.287 0.055 0.000 0.822 138 K CB -0.977 31.561 32.500 0.064 0.000 1.239 138 K HN 0.111 nan 8.250 nan 0.000 0.489 139 I N 0.867 121.465 120.570 0.048 0.000 2.474 139 I HA 0.234 4.403 4.170 -0.002 0.000 0.294 139 I C 0.808 176.926 176.117 0.001 0.000 1.005 139 I CA -0.569 60.751 61.300 0.034 0.000 1.113 139 I CB 1.652 39.685 38.000 0.054 0.000 1.289 139 I HN 0.180 nan 8.210 nan 0.000 0.436 140 T N 4.049 118.610 114.554 0.012 0.000 2.799 140 T HA 0.723 5.072 4.350 -0.002 0.000 0.286 140 T C -0.095 174.613 174.700 0.012 0.000 0.973 140 T CA -0.572 61.530 62.100 0.002 0.000 1.035 140 T CB 1.531 70.400 68.868 0.002 0.000 0.932 140 T HN 0.473 nan 8.240 nan 0.000 0.469 141 V N 0.312 120.226 119.914 -0.000 0.000 3.158 141 V HA 0.899 5.018 4.120 -0.002 0.000 0.315 141 V C -0.335 175.742 176.094 -0.027 0.000 1.148 141 V CA -0.879 61.437 62.300 0.025 0.000 1.042 141 V CB 1.813 33.674 31.823 0.064 0.000 1.101 141 V HN 0.975 nan 8.190 nan 0.000 0.448 142 T N 1.973 116.488 114.554 -0.066 0.000 2.812 142 T HA 0.666 5.015 4.350 -0.002 0.000 0.282 142 T C -0.357 174.269 174.700 -0.123 0.000 0.990 142 T CA -0.247 61.806 62.100 -0.079 0.000 0.960 142 T CB 1.235 70.059 68.868 -0.073 0.000 0.948 142 T HN 1.289 nan 8.240 nan 0.000 0.438 143 V N 1.043 120.906 119.914 -0.084 0.000 2.732 143 V HA 1.054 5.173 4.120 -0.002 0.000 0.310 143 V C 0.244 176.333 176.094 -0.008 0.000 1.053 143 V CA -0.796 61.453 62.300 -0.086 0.000 0.957 143 V CB 1.585 33.360 31.823 -0.080 0.000 1.018 143 V HN 0.938 nan 8.190 nan 0.000 0.452 144 G N 1.462 110.296 108.800 0.057 0.000 2.566 144 G HA2 0.637 4.596 3.960 -0.002 0.000 0.311 144 G HA3 0.637 4.596 3.960 -0.002 0.000 0.311 144 G C -1.336 173.612 174.900 0.079 0.000 1.322 144 G CA -0.676 44.482 45.100 0.097 0.000 0.969 144 G HN 1.043 nan 8.290 nan 0.000 0.490 145 V N 0.823 120.764 119.914 0.044 0.000 2.444 145 V HA 0.888 5.007 4.120 -0.002 0.000 0.294 145 V C 0.265 176.469 176.094 0.183 0.000 1.022 145 V CA -0.318 62.002 62.300 0.034 0.000 0.850 145 V CB 0.690 32.429 31.823 -0.140 0.000 0.992 145 V HN 1.355 nan 8.190 nan 0.000 0.426 146 A N 6.027 129.000 122.820 0.254 0.000 2.586 146 A HA 0.899 5.218 4.320 -0.002 0.000 0.290 146 A C -2.890 174.860 177.584 0.276 0.000 1.086 146 A CA -1.027 51.173 52.037 0.271 0.000 0.665 146 A CB 1.881 20.940 19.000 0.097 0.000 1.279 146 A HN 0.496 nan 8.150 nan 0.000 0.423 147 P HA 0.177 nan 4.420 nan 0.000 0.256 147 P C -0.573 176.805 177.300 0.130 0.000 1.384 147 P CA 0.482 63.667 63.100 0.141 0.000 0.879 147 P CB -0.594 31.123 31.700 0.028 0.000 1.403 148 N N -2.634 116.158 118.700 0.153 0.000 3.046 148 N HA 0.164 4.903 4.740 -0.002 0.000 0.243 148 N C 0.358 175.979 175.510 0.186 0.000 1.452 148 N CA -0.898 52.263 53.050 0.185 0.000 0.882 148 N CB 0.624 39.289 38.487 0.297 0.000 1.425 148 N HN -0.447 nan 8.380 nan 0.000 0.517 149 K N 0.073 120.579 120.400 0.178 0.000 1.978 149 K HA 0.054 4.373 4.320 -0.002 0.000 0.214 149 K C 1.422 178.055 176.600 0.055 0.000 1.049 149 K CA 2.074 58.389 56.287 0.048 0.000 0.939 149 K CB -0.469 31.847 32.500 -0.306 0.000 0.721 149 K HN 0.511 nan 8.250 nan 0.000 0.441 150 I N 1.186 121.735 120.570 -0.036 0.000 2.208 150 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 150 I C 2.198 178.274 176.117 -0.068 0.000 1.097 150 I CA 1.257 62.456 61.300 -0.169 0.000 1.363 150 I CB -0.244 37.470 38.000 -0.477 0.000 1.051 150 I HN 0.194 nan 8.210 nan 0.000 0.413 151 L N 0.267 121.483 121.223 -0.011 0.000 2.046 151 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 151 L C 2.846 179.727 176.870 0.018 0.000 1.077 151 L CA 1.374 56.235 54.840 0.035 0.000 0.747 151 L CB -0.807 41.277 42.059 0.043 0.000 0.896 151 L HN 0.256 nan 8.230 nan 0.000 0.432 152 A N -0.072 122.781 122.820 0.055 0.000 1.933 152 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 152 A C 2.430 180.032 177.584 0.029 0.000 1.175 152 A CA 1.775 53.868 52.037 0.093 0.000 0.628 152 A CB -0.402 18.721 19.000 0.204 0.000 0.814 152 A HN 0.304 nan 8.150 nan 0.000 0.444 153 K N -0.271 120.016 120.400 -0.188 0.000 2.057 153 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 153 K C 1.852 178.392 176.600 -0.100 0.000 1.050 153 K CA 1.439 57.439 56.287 -0.479 0.000 0.935 153 K CB -0.286 31.855 32.500 -0.598 0.000 0.715 153 K HN 0.518 nan 8.250 nan 0.000 0.439 154 I N 0.778 121.334 120.570 -0.024 0.000 2.179 154 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 154 I C 2.402 178.586 176.117 0.113 0.000 1.088 154 I CA 0.793 62.133 61.300 0.067 0.000 1.357 154 I CB -0.185 37.901 38.000 0.143 0.000 1.051 154 I HN 0.178 nan 8.210 nan 0.000 0.409 155 I N 0.853 121.465 120.570 0.071 0.000 2.493 155 I HA -0.181 3.988 4.170 -0.002 0.000 0.254 155 I C 2.430 178.585 176.117 0.064 0.000 1.160 155 I CA 1.181 62.499 61.300 0.031 0.000 1.445 155 I CB -0.364 37.547 38.000 -0.148 0.000 1.086 155 I HN 0.134 nan 8.210 nan 0.000 0.433 156 A N 0.114 122.998 122.820 0.106 0.000 1.845 156 A HA -0.212 4.107 4.320 -0.002 0.000 0.215 156 A C 1.996 179.638 177.584 0.096 0.000 1.195 156 A CA 2.059 54.178 52.037 0.136 0.000 0.616 156 A CB -0.947 18.244 19.000 0.319 0.000 0.832 156 A HN 0.435 nan 8.150 nan 0.000 0.443 157 D N -0.108 120.352 120.400 0.099 0.000 2.221 157 D HA -0.108 4.531 4.640 -0.002 0.000 0.204 157 D C 1.652 177.989 176.300 0.061 0.000 0.982 157 D CA 0.929 54.968 54.000 0.065 0.000 0.857 157 D CB -0.200 40.631 40.800 0.051 0.000 0.934 157 D HN 0.350 nan 8.370 nan 0.000 0.475 158 K N 0.106 120.556 120.400 0.083 0.000 2.439 158 K HA 0.071 4.390 4.320 -0.002 0.000 0.197 158 K C 1.198 177.839 176.600 0.069 0.000 1.041 158 K CA 0.382 56.724 56.287 0.091 0.000 0.970 158 K CB 0.303 32.892 32.500 0.148 0.000 0.773 158 K HN 0.007 nan 8.250 nan 0.000 0.479 159 S N 0.112 115.844 115.700 0.054 0.000 2.559 159 S HA 0.124 4.593 4.470 -0.002 0.000 0.226 159 S C 0.176 174.791 174.600 0.024 0.000 1.000 159 S CA -0.227 57.995 58.200 0.037 0.000 0.948 159 S CB 0.771 63.988 63.200 0.028 0.000 0.870 159 S HN 0.154 nan 8.310 nan 0.000 0.497 160 K N 3.028 123.440 120.400 0.020 0.000 2.414 160 K HA 0.197 4.516 4.320 -0.002 0.000 0.272 160 K C -2.444 174.178 176.600 0.036 0.000 0.993 160 K CA -0.892 55.398 56.287 0.005 0.000 0.964 160 K CB 0.106 32.593 32.500 -0.021 0.000 0.925 160 K HN 0.113 nan 8.250 nan 0.000 0.487 161 P HA 0.161 nan 4.420 nan 0.000 0.290 161 P C -0.861 176.442 177.300 0.006 0.000 1.275 161 P CA -0.487 62.632 63.100 0.031 0.000 0.841 161 P CB 0.808 32.572 31.700 0.105 0.000 1.042 162 N N -0.309 118.383 118.700 -0.013 0.000 2.738 162 N HA -0.120 4.619 4.740 -0.002 0.000 0.249 162 N C 0.049 175.549 175.510 -0.018 0.000 1.047 162 N CA 1.204 54.244 53.050 -0.018 0.000 0.707 162 N CB -1.370 37.106 38.487 -0.018 0.000 0.937 162 N HN 0.766 nan 8.380 nan 0.000 0.545 163 G N -0.473 108.316 108.800 -0.018 0.000 2.511 163 G HA2 0.623 4.582 3.960 -0.002 0.000 0.316 163 G HA3 0.623 4.582 3.960 -0.002 0.000 0.316 163 G C -0.721 174.168 174.900 -0.018 0.000 1.210 163 G CA -0.494 44.600 45.100 -0.010 0.000 0.969 163 G HN 0.379 nan 8.290 nan 0.000 0.492 164 L N 1.481 122.697 121.223 -0.012 0.000 2.514 164 L HA 0.584 4.923 4.340 -0.002 0.000 0.257 164 L C 0.483 177.349 176.870 -0.007 0.000 1.101 164 L CA -0.796 54.033 54.840 -0.018 0.000 0.911 164 L CB 0.597 42.640 42.059 -0.027 0.000 1.162 164 L HN 0.686 nan 8.230 nan 0.000 0.477 165 G N 2.390 111.190 108.800 -0.000 0.000 2.507 165 G HA2 0.571 4.530 3.960 -0.002 0.000 0.271 165 G HA3 0.571 4.530 3.960 -0.002 0.000 0.271 165 G C -1.232 173.662 174.900 -0.011 0.000 1.189 165 G CA -0.354 44.745 45.100 -0.003 0.000 0.859 165 G HN 0.406 nan 8.290 nan 0.000 0.542 166 V N 1.432 121.327 119.914 -0.032 0.000 2.752 166 V HA 0.360 4.479 4.120 -0.002 0.000 0.302 166 V C -0.731 175.323 176.094 -0.066 0.000 1.133 166 V CA -0.417 61.893 62.300 0.016 0.000 0.919 166 V CB 1.742 33.603 31.823 0.063 0.000 1.026 166 V HN 0.665 nan 8.190 nan 0.000 0.429 167 I N 4.972 125.523 120.570 -0.032 0.000 2.447 167 I HA 0.563 4.732 4.170 -0.002 0.000 0.287 167 I C 0.043 176.075 176.117 -0.143 0.000 1.023 167 I CA -0.585 60.611 61.300 -0.173 0.000 1.083 167 I CB 1.823 39.603 38.000 -0.367 0.000 1.245 167 I HN 0.411 nan 8.210 nan 0.000 0.434 168 R N 6.889 127.234 120.500 -0.258 0.000 2.349 168 R HA 0.318 4.657 4.340 -0.002 0.000 0.299 168 R C -1.607 174.378 176.300 -0.524 0.000 1.027 168 R CA -1.610 54.103 56.100 -0.644 0.000 0.958 168 R CB 1.083 31.192 30.300 -0.319 0.000 1.047 168 R HN 0.327 nan 8.270 nan 0.000 0.468 169 P HA -0.187 nan 4.420 nan 0.000 0.217 169 P C 0.752 177.929 177.300 -0.205 0.000 1.148 169 P CA 1.572 64.469 63.100 -0.337 0.000 0.828 169 P CB 0.037 31.555 31.700 -0.304 0.000 0.783 170 T N -2.209 112.218 114.554 -0.212 0.000 3.085 170 T HA 0.013 4.362 4.350 -0.002 0.000 0.263 170 T C 1.255 175.908 174.700 -0.079 0.000 1.127 170 T CA 0.828 62.859 62.100 -0.115 0.000 1.103 170 T CB -0.295 68.517 68.868 -0.094 0.000 0.921 170 T HN 0.321 nan 8.240 nan 0.000 0.510 171 E N -0.242 119.903 120.200 -0.092 0.000 2.641 171 E HA 0.238 4.587 4.350 -0.002 0.000 0.224 171 E C 1.638 178.231 176.600 -0.012 0.000 0.951 171 E CA -0.139 56.236 56.400 -0.041 0.000 1.102 171 E CB 0.572 30.250 29.700 -0.036 0.000 1.091 171 E HN 0.167 nan 8.360 nan 0.000 0.507 172 V N 1.339 121.231 119.914 -0.037 0.000 2.453 172 V HA -0.326 3.793 4.120 -0.002 0.000 0.252 172 V C 2.168 178.308 176.094 0.077 0.000 1.068 172 V CA 2.326 64.632 62.300 0.009 0.000 1.070 172 V CB 0.040 31.848 31.823 -0.025 0.000 0.664 172 V HN 0.205 nan 8.190 nan 0.000 0.461 173 Q N -0.386 119.439 119.800 0.042 0.000 2.230 173 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 173 Q C 1.813 177.840 176.000 0.046 0.000 0.963 173 Q CA 1.834 57.660 55.803 0.038 0.000 0.866 173 Q CB -0.269 28.478 28.738 0.014 0.000 0.931 173 Q HN 0.700 nan 8.270 nan 0.000 0.452 174 D N -0.925 119.512 120.400 0.061 0.000 2.183 174 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 174 D C 1.276 177.629 176.300 0.088 0.000 0.969 174 D CA 0.637 54.673 54.000 0.059 0.000 0.842 174 D CB -0.063 40.773 40.800 0.060 0.000 0.957 174 D HN 0.279 nan 8.370 nan 0.000 0.484 175 F N 1.255 121.195 119.950 -0.017 0.000 2.206 175 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 175 F C 2.124 177.912 175.800 -0.020 0.000 1.090 175 F CA 0.741 58.732 58.000 -0.014 0.000 1.323 175 F CB -0.161 38.833 39.000 -0.011 0.000 1.028 175 F HN -0.160 nan 8.300 nan 0.000 0.492 176 L N 0.005 121.260 121.223 0.052 0.000 2.275 176 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 176 L C 1.858 178.671 176.870 -0.095 0.000 1.119 176 L CA 1.147 55.963 54.840 -0.040 0.000 0.790 176 L CB -0.706 41.366 42.059 0.022 0.000 0.919 176 L HN 0.248 nan 8.230 nan 0.000 0.443 177 N N -0.614 118.041 118.700 -0.075 0.000 2.416 177 N HA -0.081 4.658 4.740 -0.002 0.000 0.177 177 N C 0.964 176.410 175.510 -0.107 0.000 1.036 177 N CA 0.493 53.500 53.050 -0.071 0.000 0.901 177 N CB 0.381 38.847 38.487 -0.036 0.000 0.976 177 N HN 0.265 nan 8.380 nan 0.000 0.444 178 E N 0.565 120.664 120.200 -0.168 0.000 2.538 178 E HA 0.089 4.438 4.350 -0.002 0.000 0.207 178 E C -0.394 176.049 176.600 -0.262 0.000 1.002 178 E CA -0.296 55.998 56.400 -0.177 0.000 0.952 178 E CB 0.293 29.915 29.700 -0.129 0.000 1.031 178 E HN 0.124 nan 8.360 nan 0.000 0.476 179 L N 2.852 123.864 121.223 -0.352 0.000 2.418 179 L HA 0.106 4.445 4.340 -0.002 0.000 0.274 179 L C -0.238 176.507 176.870 -0.208 0.000 1.135 179 L CA -0.096 54.520 54.840 -0.372 0.000 0.870 179 L CB 0.259 42.062 42.059 -0.427 0.000 1.154 179 L HN -0.212 nan 8.230 nan 0.000 0.462 180 D N 3.788 124.089 120.400 -0.165 0.000 2.455 180 D HA -0.039 4.600 4.640 -0.002 0.000 0.241 180 D C 1.278 177.518 176.300 -0.101 0.000 1.138 180 D CA 0.183 54.118 54.000 -0.108 0.000 0.877 180 D CB 0.935 41.688 40.800 -0.078 0.000 1.187 180 D HN 0.545 nan 8.370 nan 0.000 0.451 181 I N 2.402 122.921 120.570 -0.085 0.000 2.361 181 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 181 I C 1.617 177.694 176.117 -0.067 0.000 1.133 181 I CA 1.550 62.801 61.300 -0.081 0.000 1.413 181 I CB -0.170 37.788 38.000 -0.070 0.000 1.073 181 I HN 0.478 nan 8.210 nan 0.000 0.424 182 D N -0.789 119.580 120.400 -0.053 0.000 2.264 182 D HA -0.208 4.430 4.640 -0.002 0.000 0.208 182 D C 1.696 177.976 176.300 -0.032 0.000 0.966 182 D CA 0.983 54.961 54.000 -0.037 0.000 0.864 182 D CB -0.617 40.166 40.800 -0.028 0.000 0.933 182 D HN 0.435 nan 8.370 nan 0.000 0.499 183 E N -0.213 119.961 120.200 -0.042 0.000 2.516 183 E HA 0.058 4.407 4.350 -0.002 0.000 0.199 183 E C 0.180 176.765 176.600 -0.025 0.000 1.069 183 E CA 0.012 56.394 56.400 -0.030 0.000 0.876 183 E CB 0.091 29.767 29.700 -0.040 0.000 0.843 183 E HN 0.509 nan 8.360 nan 0.000 0.530 184 I N 2.285 122.832 120.570 -0.038 0.000 2.395 184 I HA 0.137 4.306 4.170 -0.002 0.000 0.289 184 I C -2.239 173.879 176.117 0.002 0.000 1.023 184 I CA -2.504 58.774 61.300 -0.037 0.000 1.350 184 I CB 0.814 38.760 38.000 -0.090 0.000 1.409 184 I HN -0.307 nan 8.210 nan 0.000 0.507 185 P HA 0.093 nan 4.420 nan 0.000 0.267 185 P C 0.771 178.144 177.300 0.123 0.000 1.209 185 P CA 0.598 63.729 63.100 0.052 0.000 0.763 185 P CB 0.723 32.442 31.700 0.032 0.000 0.816 186 G N 3.179 112.027 108.800 0.081 0.000 2.279 186 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.223 186 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.223 186 G C 0.011 174.952 174.900 0.068 0.000 1.015 186 G CA -0.476 44.688 45.100 0.105 0.000 0.621 186 G HN 0.487 nan 8.290 nan 0.000 0.506 187 I N 2.933 123.528 120.570 0.041 0.000 2.307 187 I HA 0.558 4.727 4.170 -0.002 0.000 0.287 187 I C 1.154 177.273 176.117 0.003 0.000 1.054 187 I CA 0.143 61.449 61.300 0.010 0.000 1.218 187 I CB 0.139 38.129 38.000 -0.017 0.000 1.398 187 I HN 0.219 nan 8.210 nan 0.000 0.475 188 G N 3.634 112.437 108.800 0.004 0.000 2.702 188 G HA2 0.337 4.295 3.960 -0.002 0.000 0.254 188 G HA3 0.337 4.295 3.960 -0.002 0.000 0.254 188 G C 0.959 175.858 174.900 -0.002 0.000 1.380 188 G CA 0.259 45.360 45.100 0.002 0.000 1.042 188 G HN 0.537 nan 8.290 nan 0.000 0.557 189 S N -1.288 114.411 115.700 -0.001 0.000 2.374 189 S HA -0.193 4.276 4.470 -0.002 0.000 0.227 189 S C 2.196 176.793 174.600 -0.005 0.000 1.037 189 S CA 2.002 60.200 58.200 -0.003 0.000 1.024 189 S CB -0.592 62.608 63.200 -0.001 0.000 0.861 189 S HN 0.296 nan 8.310 nan 0.000 0.456 190 V N 1.723 121.635 119.914 -0.004 0.000 2.283 190 V HA 0.007 4.126 4.120 -0.002 0.000 0.243 190 V C 2.607 178.696 176.094 -0.009 0.000 1.039 190 V CA 1.574 63.870 62.300 -0.006 0.000 1.016 190 V CB -0.884 30.936 31.823 -0.004 0.000 0.650 190 V HN 0.389 nan 8.190 nan 0.000 0.449 191 L N 0.120 121.338 121.223 -0.008 0.000 2.046 191 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 191 L C 2.680 179.539 176.870 -0.018 0.000 1.077 191 L CA 1.595 56.428 54.840 -0.012 0.000 0.747 191 L CB -0.619 41.435 42.059 -0.008 0.000 0.896 191 L HN 0.355 nan 8.230 nan 0.000 0.432 192 A N -0.257 122.552 122.820 -0.018 0.000 1.877 192 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 192 A C 2.416 179.987 177.584 -0.020 0.000 1.186 192 A CA 1.746 53.770 52.037 -0.022 0.000 0.620 192 A CB -0.653 18.335 19.000 -0.021 0.000 0.822 192 A HN 0.353 nan 8.150 nan 0.000 0.443 193 R N -0.415 120.076 120.500 -0.016 0.000 2.119 193 R HA -0.199 4.140 4.340 -0.002 0.000 0.246 193 R C 2.308 178.599 176.300 -0.016 0.000 1.146 193 R CA 2.093 58.184 56.100 -0.015 0.000 0.962 193 R CB -0.261 30.032 30.300 -0.011 0.000 0.863 193 R HN 0.536 nan 8.270 nan 0.000 0.442 194 R N -0.290 120.199 120.500 -0.017 0.000 2.100 194 R HA 0.053 4.392 4.340 -0.002 0.000 0.220 194 R C 2.342 178.629 176.300 -0.022 0.000 1.091 194 R CA 0.746 56.835 56.100 -0.018 0.000 0.986 194 R CB -0.042 30.247 30.300 -0.018 0.000 0.888 194 R HN 0.225 nan 8.270 nan 0.000 0.444 195 L N 0.832 122.040 121.223 -0.025 0.000 2.291 195 L HA -0.096 4.243 4.340 -0.002 0.000 0.214 195 L C 1.325 178.178 176.870 -0.029 0.000 1.120 195 L CA 0.658 55.480 54.840 -0.030 0.000 0.799 195 L CB -0.167 41.871 42.059 -0.036 0.000 0.925 195 L HN 0.163 nan 8.230 nan 0.000 0.446 196 N N 0.116 118.800 118.700 -0.026 0.000 2.223 196 N HA -0.185 4.554 4.740 -0.002 0.000 0.185 196 N C 1.574 177.071 175.510 -0.021 0.000 1.016 196 N CA 0.949 53.985 53.050 -0.024 0.000 0.863 196 N CB -0.092 38.382 38.487 -0.022 0.000 0.983 196 N HN 0.377 nan 8.380 nan 0.000 0.429 197 E N 0.259 120.448 120.200 -0.020 0.000 2.209 197 E HA -0.126 4.223 4.350 -0.002 0.000 0.196 197 E C 1.674 178.264 176.600 -0.017 0.000 0.993 197 E CA 0.493 56.883 56.400 -0.017 0.000 0.819 197 E CB -0.061 29.630 29.700 -0.016 0.000 0.745 197 E HN 0.334 nan 8.360 nan 0.000 0.477 198 L N -0.819 120.393 121.223 -0.019 0.000 2.341 198 L HA 0.051 4.390 4.340 -0.002 0.000 0.214 198 L C 0.784 177.644 176.870 -0.017 0.000 1.115 198 L CA 0.706 55.536 54.840 -0.018 0.000 0.820 198 L CB 0.377 42.424 42.059 -0.019 0.000 0.944 198 L HN 0.313 nan 8.230 nan 0.000 0.452 199 G N 0.988 109.777 108.800 -0.019 0.000 2.629 199 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.154 199 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.154 199 G C -0.503 174.383 174.900 -0.024 0.000 1.077 199 G CA -0.521 44.568 45.100 -0.020 0.000 0.831 199 G HN 0.186 nan 8.290 nan 0.000 0.495 200 I N -0.132 120.421 120.570 -0.028 0.000 2.493 200 I HA 0.428 4.597 4.170 -0.002 0.000 0.279 200 I C 0.546 176.640 176.117 -0.039 0.000 1.045 200 I CA -0.547 60.733 61.300 -0.034 0.000 1.106 200 I CB 1.901 39.880 38.000 -0.035 0.000 1.216 200 I HN 0.179 nan 8.210 nan 0.000 0.459 201 Q N 2.545 122.320 119.800 -0.043 0.000 2.215 201 Q HA 0.278 4.617 4.340 -0.002 0.000 0.257 201 Q C 0.019 175.982 176.000 -0.062 0.000 0.792 201 Q CA 0.000 55.775 55.803 -0.048 0.000 0.958 201 Q CB 1.121 29.835 28.738 -0.041 0.000 1.158 201 Q HN 0.330 nan 8.270 nan 0.000 0.490 202 K N 0.778 121.140 120.400 -0.062 0.000 2.098 202 K HA 0.151 4.470 4.320 -0.002 0.000 0.261 202 K C 0.745 177.297 176.600 -0.079 0.000 0.987 202 K CA -0.381 55.859 56.287 -0.078 0.000 0.916 202 K CB 1.537 33.995 32.500 -0.069 0.000 1.039 202 K HN -0.008 nan 8.250 nan 0.000 0.455 203 L N 3.078 124.242 121.223 -0.098 0.000 2.017 203 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 203 L C 2.195 179.024 176.870 -0.069 0.000 1.073 203 L CA 1.775 56.559 54.840 -0.094 0.000 0.745 203 L CB -0.320 41.672 42.059 -0.112 0.000 0.894 203 L HN 0.575 nan 8.230 nan 0.000 0.432 204 R N -0.264 120.198 120.500 -0.062 0.000 2.119 204 R HA -0.218 4.121 4.340 -0.002 0.000 0.246 204 R C 1.901 178.181 176.300 -0.034 0.000 1.146 204 R CA 1.662 57.736 56.100 -0.043 0.000 0.962 204 R CB -0.683 29.592 30.300 -0.040 0.000 0.863 204 R HN 0.477 nan 8.270 nan 0.000 0.442 205 D N 0.719 121.097 120.400 -0.037 0.000 2.218 205 D HA -0.235 4.404 4.640 -0.002 0.000 0.194 205 D C 1.792 178.081 176.300 -0.020 0.000 1.007 205 D CA 1.819 55.802 54.000 -0.029 0.000 0.879 205 D CB -0.426 40.354 40.800 -0.033 0.000 0.918 205 D HN 0.486 nan 8.370 nan 0.000 0.449 206 I N -1.625 118.933 120.570 -0.020 0.000 2.264 206 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 206 I C 2.209 178.335 176.117 0.014 0.000 1.111 206 I CA 1.221 62.519 61.300 -0.004 0.000 1.382 206 I CB -0.570 37.428 38.000 -0.004 0.000 1.060 206 I HN -0.066 nan 8.210 nan 0.000 0.418 207 L N 1.616 122.841 121.223 0.004 0.000 2.191 207 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 207 L C 2.866 179.740 176.870 0.006 0.000 1.103 207 L CA 1.555 56.398 54.840 0.006 0.000 0.769 207 L CB -0.843 41.212 42.059 -0.007 0.000 0.908 207 L HN 0.559 nan 8.230 nan 0.000 0.438 208 S N -1.651 114.050 115.700 0.002 0.000 2.425 208 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 208 S C 0.959 175.564 174.600 0.008 0.000 1.024 208 S CA 0.026 58.226 58.200 0.001 0.000 0.951 208 S CB -0.000 63.197 63.200 -0.005 0.000 0.796 208 S HN 0.116 nan 8.310 nan 0.000 0.498 209 K N 3.081 123.488 120.400 0.011 0.000 2.249 209 K HA 0.362 4.681 4.320 -0.002 0.000 0.280 209 K C -0.236 176.386 176.600 0.038 0.000 1.033 209 K CA -0.496 55.801 56.287 0.015 0.000 0.946 209 K CB 0.155 32.658 32.500 0.005 0.000 1.005 209 K HN 0.206 nan 8.250 nan 0.000 0.469 210 N N 1.141 119.864 118.700 0.038 0.000 2.273 210 N HA -0.140 4.599 4.740 -0.002 0.000 0.227 210 N C 0.962 176.538 175.510 0.109 0.000 1.292 210 N CA 0.201 53.291 53.050 0.067 0.000 0.875 210 N CB 0.096 38.610 38.487 0.046 0.000 1.105 210 N HN 0.500 nan 8.380 nan 0.000 0.434 211 Y N 1.421 121.715 120.300 -0.010 0.000 2.176 211 Y HA -0.048 4.500 4.550 -0.002 0.000 0.291 211 Y C 1.673 177.569 175.900 -0.007 0.000 1.122 211 Y CA 1.481 59.576 58.100 -0.009 0.000 1.128 211 Y CB -0.304 38.152 38.460 -0.006 0.000 1.005 211 Y HN 0.466 nan 8.280 nan 0.000 0.509 212 N N 0.723 119.381 118.700 -0.071 0.000 2.025 212 N HA -0.185 4.554 4.740 -0.002 0.000 0.194 212 N C 1.559 176.974 175.510 -0.159 0.000 1.044 212 N CA 1.941 54.896 53.050 -0.158 0.000 0.851 212 N CB -0.631 37.833 38.487 -0.037 0.000 1.036 212 N HN 0.381 nan 8.380 nan 0.000 0.422 213 E N 0.595 120.742 120.200 -0.088 0.000 2.187 213 E HA -0.185 4.164 4.350 -0.002 0.000 0.199 213 E C 1.823 178.368 176.600 -0.093 0.000 1.004 213 E CA 0.556 56.914 56.400 -0.071 0.000 0.813 213 E CB -0.390 29.285 29.700 -0.041 0.000 0.736 213 E HN 0.270 nan 8.360 nan 0.000 0.468 214 L N 1.292 122.438 121.223 -0.129 0.000 2.046 214 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 214 L C 1.682 178.462 176.870 -0.150 0.000 1.077 214 L CA 1.876 56.636 54.840 -0.134 0.000 0.747 214 L CB -0.374 41.596 42.059 -0.148 0.000 0.896 214 L HN 0.059 nan 8.230 nan 0.000 0.432 215 E N -0.157 119.912 120.200 -0.218 0.000 2.077 215 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 215 E C 1.963 178.503 176.600 -0.099 0.000 0.989 215 E CA 1.517 57.814 56.400 -0.172 0.000 0.800 215 E CB -0.282 29.290 29.700 -0.212 0.000 0.746 215 E HN 0.482 nan 8.360 nan 0.000 0.452 216 K N 0.324 120.670 120.400 -0.091 0.000 2.520 216 K HA -0.089 4.230 4.320 -0.002 0.000 0.197 216 K C 1.414 177.986 176.600 -0.047 0.000 1.043 216 K CA 0.834 57.086 56.287 -0.058 0.000 0.944 216 K CB 0.036 32.506 32.500 -0.051 0.000 0.770 216 K HN 0.269 nan 8.250 nan 0.000 0.480 217 I N -1.663 118.875 120.570 -0.053 0.000 4.288 217 I HA 0.008 4.177 4.170 -0.002 0.000 0.331 217 I C 1.086 177.182 176.117 -0.035 0.000 1.322 217 I CA 0.246 61.522 61.300 -0.040 0.000 1.149 217 I CB 0.925 38.901 38.000 -0.041 0.000 1.112 217 I HN -0.054 nan 8.210 nan 0.000 0.403 218 T N -0.346 114.183 114.554 -0.042 0.000 3.174 218 T HA 0.469 4.818 4.350 -0.002 0.000 0.252 218 T C 0.829 175.521 174.700 -0.013 0.000 0.984 218 T CA 0.464 62.549 62.100 -0.024 0.000 1.113 218 T CB 0.820 69.670 68.868 -0.030 0.000 1.088 218 T HN 0.365 nan 8.240 nan 0.000 0.442 219 G N 2.212 110.995 108.800 -0.029 0.000 3.225 219 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.686 219 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.686 219 G C 0.226 175.122 174.900 -0.007 0.000 1.105 219 G CA -0.204 44.886 45.100 -0.017 0.000 0.831 219 G HN 0.165 nan 8.290 nan 0.000 0.578 220 K N 1.342 121.734 120.400 -0.013 0.000 2.023 220 K HA -0.335 3.984 4.320 -0.002 0.000 0.227 220 K C 3.040 179.675 176.600 0.059 0.000 1.054 220 K CA 2.731 59.025 56.287 0.011 0.000 0.977 220 K CB -0.401 32.115 32.500 0.027 0.000 0.733 220 K HN 1.276 nan 8.250 nan 0.000 0.451 221 A N 1.031 123.885 122.820 0.056 0.000 2.042 221 A HA -0.268 4.051 4.320 -0.002 0.000 0.222 221 A C 1.913 179.578 177.584 0.135 0.000 1.167 221 A CA 2.202 54.282 52.037 0.072 0.000 0.649 221 A CB -0.316 18.702 19.000 0.031 0.000 0.809 221 A HN 0.357 nan 8.150 nan 0.000 0.457 222 K N -1.480 119.012 120.400 0.153 0.000 2.240 222 K HA 0.362 4.681 4.320 -0.002 0.000 0.202 222 K C 2.346 179.056 176.600 0.184 0.000 1.053 222 K CA 0.643 57.109 56.287 0.299 0.000 0.973 222 K CB -0.212 32.420 32.500 0.219 0.000 0.924 222 K HN 0.300 nan 8.250 nan 0.000 0.477 223 A N 1.530 124.390 122.820 0.067 0.000 1.927 223 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 223 A C 2.073 179.699 177.584 0.069 0.000 1.185 223 A CA 1.625 53.658 52.037 -0.007 0.000 0.639 223 A CB -0.609 18.323 19.000 -0.113 0.000 0.820 223 A HN 0.249 nan 8.150 nan 0.000 0.451 224 L N -1.403 119.909 121.223 0.147 0.000 2.156 224 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 224 L C 2.282 179.273 176.870 0.200 0.000 1.095 224 L CA 2.251 57.228 54.840 0.228 0.000 0.770 224 L CB -0.963 41.226 42.059 0.217 0.000 0.914 224 L HN 0.598 nan 8.230 nan 0.000 0.439 225 Y N -0.752 119.598 120.300 0.083 0.000 2.352 225 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 225 Y C 1.881 177.811 175.900 0.049 0.000 1.136 225 Y CA 1.445 59.594 58.100 0.082 0.000 1.227 225 Y CB -0.518 37.981 38.460 0.064 0.000 0.991 225 Y HN 0.194 nan 8.280 nan 0.000 0.545 226 L N -0.378 120.633 121.223 -0.353 0.000 2.027 226 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 226 L C 2.466 179.258 176.870 -0.130 0.000 1.074 226 L CA 1.229 55.856 54.840 -0.355 0.000 0.745 226 L CB -0.764 41.155 42.059 -0.234 0.000 0.898 226 L HN 0.331 nan 8.230 nan 0.000 0.433 227 L N -0.057 121.166 121.223 -0.000 0.000 2.079 227 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 227 L C 2.536 179.422 176.870 0.027 0.000 1.081 227 L CA 1.819 56.688 54.840 0.049 0.000 0.752 227 L CB -0.404 41.739 42.059 0.141 0.000 0.896 227 L HN 0.107 nan 8.230 nan 0.000 0.433 228 K N -0.850 119.583 120.400 0.056 0.000 2.062 228 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 228 K C 2.136 178.784 176.600 0.081 0.000 1.051 228 K CA 1.397 57.736 56.287 0.088 0.000 0.941 228 K CB -0.286 32.314 32.500 0.167 0.000 0.719 228 K HN 0.326 nan 8.250 nan 0.000 0.440 229 L N 0.814 122.056 121.223 0.032 0.000 2.012 229 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 229 L C 2.574 179.435 176.870 -0.016 0.000 1.073 229 L CA 1.366 56.196 54.840 -0.017 0.000 0.748 229 L CB -0.521 41.443 42.059 -0.160 0.000 0.891 229 L HN 0.212 nan 8.230 nan 0.000 0.431 230 A N -0.789 122.009 122.820 -0.038 0.000 1.908 230 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 230 A C 2.109 179.688 177.584 -0.008 0.000 1.181 230 A CA 1.833 53.852 52.037 -0.030 0.000 0.627 230 A CB -0.476 18.504 19.000 -0.034 0.000 0.818 230 A HN 0.550 nan 8.150 nan 0.000 0.445 231 Q N -2.034 117.767 119.800 0.003 0.000 2.451 231 Q HA 0.015 4.354 4.340 -0.002 0.000 0.206 231 Q C 0.266 176.278 176.000 0.019 0.000 0.947 231 Q CA 0.306 56.112 55.803 0.006 0.000 0.937 231 Q CB 0.218 28.956 28.738 0.001 0.000 1.025 231 Q HN 0.684 nan 8.270 nan 0.000 0.511 232 N N -0.032 118.691 118.700 0.037 0.000 2.815 232 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 232 N C -0.218 175.330 175.510 0.063 0.000 1.114 232 N CA 0.804 53.887 53.050 0.055 0.000 0.717 232 N CB -0.777 37.730 38.487 0.034 0.000 1.074 232 N HN 0.226 nan 8.380 nan 0.000 0.555 233 K N -0.875 119.571 120.400 0.077 0.000 2.360 233 K HA 0.057 4.376 4.320 -0.002 0.000 0.196 233 K C 0.102 176.756 176.600 0.089 0.000 1.049 233 K CA -0.280 56.044 56.287 0.061 0.000 1.049 233 K CB 0.427 32.948 32.500 0.035 0.000 0.881 233 K HN 0.372 nan 8.250 nan 0.000 0.542 234 Y N 2.211 122.525 120.300 0.024 0.000 2.677 234 Y HA -0.172 4.377 4.550 -0.002 0.000 0.335 234 Y C 1.072 176.984 175.900 0.020 0.000 1.162 234 Y CA 0.239 58.362 58.100 0.038 0.000 1.483 234 Y CB 0.458 38.958 38.460 0.068 0.000 1.209 234 Y HN 0.058 nan 8.280 nan 0.000 0.528 235 S N 2.639 118.083 115.700 -0.426 0.000 3.036 235 S HA 0.165 4.634 4.470 -0.002 0.000 0.194 235 S C -0.344 173.857 174.600 -0.666 0.000 0.797 235 S CA 0.246 58.228 58.200 -0.364 0.000 0.822 235 S CB -0.084 63.009 63.200 -0.179 0.000 0.810 235 S HN 0.683 nan 8.310 nan 0.000 0.629 236 E N 2.863 122.721 120.200 -0.570 0.000 4.395 236 E HA -0.085 4.263 4.350 -0.002 0.000 0.190 236 E C -2.560 173.871 176.600 -0.282 0.000 1.926 236 E CA 0.521 56.637 56.400 -0.473 0.000 1.001 236 E CB -1.541 27.748 29.700 -0.686 0.000 1.026 236 E HN 0.498 nan 8.360 nan 0.000 0.337 237 P HA 0.079 nan 4.420 nan 0.000 0.271 237 P C 0.223 177.468 177.300 -0.090 0.000 1.233 237 P CA -0.379 62.658 63.100 -0.104 0.000 0.789 237 P CB 0.650 32.305 31.700 -0.075 0.000 0.951 238 V N 1.896 121.782 119.914 -0.046 0.000 2.408 238 V HA 0.109 4.228 4.120 -0.002 0.000 0.267 238 V C 0.804 176.894 176.094 -0.007 0.000 1.047 238 V CA 0.203 62.490 62.300 -0.022 0.000 0.937 238 V CB -0.129 31.719 31.823 0.042 0.000 0.999 238 V HN 0.506 nan 8.190 nan 0.000 0.472 239 E N 3.383 123.576 120.200 -0.011 0.000 2.214 239 E HA 0.302 4.651 4.350 -0.002 0.000 0.274 239 E C -0.217 176.396 176.600 0.021 0.000 0.977 239 E CA -0.508 55.890 56.400 -0.003 0.000 0.827 239 E CB 1.208 30.897 29.700 -0.019 0.000 1.130 239 E HN 0.639 nan 8.360 nan 0.000 0.394 240 N N 3.177 121.891 118.700 0.023 0.000 2.549 240 N HA 0.036 4.775 4.740 -0.002 0.000 0.267 240 N C -1.201 174.329 175.510 0.032 0.000 1.182 240 N CA 0.059 53.130 53.050 0.034 0.000 1.019 240 N CB 0.007 38.515 38.487 0.035 0.000 1.380 240 N HN 0.270 nan 8.380 nan 0.000 0.505 241 K N -0.811 119.610 120.400 0.034 0.000 2.546 241 K HA 0.378 4.697 4.320 -0.002 0.000 0.264 241 K C -1.268 175.351 176.600 0.032 0.000 0.937 241 K CA -1.008 55.296 56.287 0.028 0.000 0.833 241 K CB 1.553 34.062 32.500 0.016 0.000 1.378 241 K HN -0.001 nan 8.250 nan 0.000 0.432 242 S N 0.895 116.608 115.700 0.021 0.000 2.508 242 S HA 0.255 4.724 4.470 -0.002 0.000 0.284 242 S C 0.027 174.621 174.600 -0.009 0.000 1.192 242 S CA -0.699 57.508 58.200 0.011 0.000 1.070 242 S CB 0.773 63.975 63.200 0.004 0.000 1.004 242 S HN 0.683 nan 8.310 nan 0.000 0.493 243 K N 3.530 123.925 120.400 -0.008 0.000 2.374 243 K HA 0.255 4.574 4.320 -0.002 0.000 0.196 243 K C -0.139 176.430 176.600 -0.051 0.000 1.023 243 K CA 0.059 56.334 56.287 -0.019 0.000 1.103 243 K CB 0.025 32.528 32.500 0.005 0.000 0.848 243 K HN 0.643 nan 8.250 nan 0.000 0.528 244 I N 3.919 124.435 120.570 -0.090 0.000 2.533 244 I HA 0.039 4.208 4.170 -0.002 0.000 0.284 244 I C -2.211 173.760 176.117 -0.244 0.000 1.109 244 I CA -1.992 59.213 61.300 -0.158 0.000 1.412 244 I CB 0.332 38.209 38.000 -0.205 0.000 1.396 244 I HN -0.174 nan 8.210 nan 0.000 0.543 245 P HA 0.291 nan 4.420 nan 0.000 0.293 245 P C -1.220 176.001 177.300 -0.133 0.000 1.300 245 P CA -0.286 62.742 63.100 -0.120 0.000 0.792 245 P CB 0.417 32.103 31.700 -0.023 0.000 0.925 246 H N 1.008 120.079 119.070 0.001 0.000 2.476 246 H HA 0.680 5.235 4.556 -0.002 0.000 0.328 246 H C 0.308 175.630 175.328 -0.010 0.000 1.073 246 H CA -0.743 55.307 56.048 0.005 0.000 1.229 246 H CB 1.447 31.200 29.762 -0.016 0.000 1.432 246 H HN 0.611 nan 8.280 nan 0.000 0.477 247 G N 2.618 111.521 108.800 0.171 0.000 2.739 247 G HA2 0.388 4.347 3.960 -0.002 0.000 0.292 247 G HA3 0.388 4.347 3.960 -0.002 0.000 0.292 247 G C -1.573 173.395 174.900 0.113 0.000 1.444 247 G CA -0.683 44.468 45.100 0.086 0.000 1.144 247 G HN 0.448 nan 8.290 nan 0.000 0.550 248 R N 1.097 121.605 120.500 0.013 0.000 2.562 248 R HA 0.753 5.092 4.340 -0.002 0.000 0.298 248 R C -1.454 174.818 176.300 -0.046 0.000 0.961 248 R CA -0.851 55.294 56.100 0.075 0.000 0.881 248 R CB 0.855 31.192 30.300 0.061 0.000 1.159 248 R HN 0.488 nan 8.270 nan 0.000 0.450 249 Y N 2.852 123.185 120.300 0.057 0.000 2.602 249 Y HA 0.674 5.223 4.550 -0.002 0.000 0.330 249 Y C -0.447 175.495 175.900 0.069 0.000 1.114 249 Y CA -0.866 57.268 58.100 0.057 0.000 1.182 249 Y CB 1.744 40.230 38.460 0.044 0.000 1.305 249 Y HN 0.317 nan 8.280 nan 0.000 0.502 250 L N 1.078 122.446 121.223 0.241 0.000 2.562 250 L HA 0.353 4.692 4.340 -0.002 0.000 0.266 250 L C -0.972 175.966 176.870 0.114 0.000 0.949 250 L CA -0.658 54.301 54.840 0.198 0.000 0.879 250 L CB 2.377 44.605 42.059 0.282 0.000 1.278 250 L HN 0.605 nan 8.230 nan 0.000 0.404 251 T N 3.385 117.976 114.554 0.062 0.000 2.907 251 T HA 0.501 4.850 4.350 -0.002 0.000 0.298 251 T C 0.166 174.756 174.700 -0.184 0.000 1.017 251 T CA -0.321 61.758 62.100 -0.035 0.000 1.118 251 T CB 0.738 69.598 68.868 -0.012 0.000 0.948 251 T HN 0.225 nan 8.240 nan 0.000 0.531 252 L N 4.426 125.458 121.223 -0.317 0.000 2.421 252 L HA 0.309 4.648 4.340 -0.002 0.000 0.263 252 L C -0.653 176.005 176.870 -0.354 0.000 1.122 252 L CA -1.967 52.510 54.840 -0.604 0.000 0.804 252 L CB 0.425 42.127 42.059 -0.596 0.000 1.150 252 L HN 0.464 nan 8.230 nan 0.000 0.457 253 P HA -0.136 nan 4.420 nan 0.000 0.216 253 P C -0.770 176.563 177.300 0.055 0.000 1.150 253 P CA 1.601 64.663 63.100 -0.064 0.000 0.837 253 P CB 0.007 31.742 31.700 0.059 0.000 0.786 254 Y N -3.182 117.070 120.300 -0.081 0.000 2.581 254 Y HA 0.457 5.006 4.550 -0.002 0.000 0.337 254 Y C -0.543 175.321 175.900 -0.060 0.000 1.108 254 Y CA -1.773 56.296 58.100 -0.052 0.000 1.033 254 Y CB -0.071 38.372 38.460 -0.029 0.000 1.318 254 Y HN -0.300 nan 8.280 nan 0.000 0.459 255 N N 1.852 120.616 118.700 0.106 0.000 2.454 255 N HA 0.235 4.974 4.740 -0.002 0.000 0.260 255 N C -0.457 175.122 175.510 0.114 0.000 1.218 255 N CA 0.750 53.825 53.050 0.043 0.000 0.904 255 N CB 1.415 39.933 38.487 0.053 0.000 1.065 255 N HN 0.822 nan 8.380 nan 0.000 0.462 256 T N 0.707 115.267 114.554 0.010 0.000 2.718 256 T HA 0.442 4.791 4.350 -0.002 0.000 0.296 256 T C 0.086 174.803 174.700 0.028 0.000 1.183 256 T CA -0.523 61.614 62.100 0.061 0.000 1.014 256 T CB 1.531 70.403 68.868 0.006 0.000 1.406 256 T HN 0.572 nan 8.240 nan 0.000 0.507 257 R N -0.252 120.277 120.500 0.048 0.000 2.526 257 R HA 0.203 4.542 4.340 -0.002 0.000 0.346 257 R C -0.906 175.417 176.300 0.038 0.000 0.926 257 R CA -0.233 55.888 56.100 0.035 0.000 1.147 257 R CB 0.502 30.825 30.300 0.038 0.000 1.629 257 R HN 0.535 nan 8.270 nan 0.000 0.516 258 D N 0.972 121.405 120.400 0.054 0.000 2.342 258 D HA 0.020 4.659 4.640 -0.002 0.000 0.260 258 D C 1.354 177.678 176.300 0.040 0.000 1.278 258 D CA 0.031 54.065 54.000 0.057 0.000 0.910 258 D CB 1.321 42.175 40.800 0.089 0.000 1.079 258 D HN -0.179 nan 8.370 nan 0.000 0.496 259 V N 4.378 124.313 119.914 0.035 0.000 2.469 259 V HA -0.265 3.854 4.120 -0.002 0.000 0.251 259 V C 2.085 178.200 176.094 0.035 0.000 1.064 259 V CA 1.563 63.882 62.300 0.032 0.000 1.066 259 V CB -0.613 31.227 31.823 0.030 0.000 0.667 259 V HN 0.595 nan 8.190 nan 0.000 0.461 260 K N 0.045 120.467 120.400 0.038 0.000 2.280 260 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 260 K C 1.908 178.539 176.600 0.053 0.000 1.047 260 K CA 1.042 57.352 56.287 0.039 0.000 0.942 260 K CB -0.236 32.288 32.500 0.039 0.000 0.739 260 K HN 0.406 nan 8.250 nan 0.000 0.457 261 V N 1.726 121.674 119.914 0.058 0.000 2.426 261 V HA -0.125 3.994 4.120 -0.002 0.000 0.242 261 V C 2.084 178.230 176.094 0.087 0.000 1.036 261 V CA 1.265 63.602 62.300 0.062 0.000 1.044 261 V CB -0.346 31.480 31.823 0.005 0.000 0.688 261 V HN 0.311 nan 8.190 nan 0.000 0.462 262 I N -1.720 118.879 120.570 0.047 0.000 2.716 262 I HA -0.066 4.103 4.170 -0.002 0.000 0.259 262 I C 2.433 178.614 176.117 0.108 0.000 1.172 262 I CA 1.007 62.346 61.300 0.066 0.000 1.478 262 I CB -0.546 37.460 38.000 0.009 0.000 1.104 262 I HN 0.263 nan 8.210 nan 0.000 0.439 263 L N 2.872 124.136 121.223 0.069 0.000 1.990 263 L HA -0.073 4.266 4.340 -0.002 0.000 0.213 263 L C -0.561 176.329 176.870 0.033 0.000 1.072 263 L CA 2.483 57.352 54.840 0.047 0.000 0.755 263 L CB -1.670 40.400 42.059 0.018 0.000 0.889 263 L HN 0.123 nan 8.230 nan 0.000 0.432 264 P HA -0.157 nan 4.420 nan 0.000 0.234 264 P C 0.370 177.567 177.300 -0.171 0.000 1.162 264 P CA 1.506 64.562 63.100 -0.073 0.000 0.759 264 P CB -0.123 31.538 31.700 -0.066 0.000 0.813 265 Y N -2.881 117.405 120.300 -0.023 0.000 2.535 265 Y HA 0.121 4.670 4.550 -0.002 0.000 0.264 265 Y C 1.931 177.832 175.900 0.002 0.000 1.087 265 Y CA -0.236 57.856 58.100 -0.014 0.000 1.285 265 Y CB -0.378 38.065 38.460 -0.028 0.000 1.200 265 Y HN -0.180 nan 8.280 nan 0.000 0.514 266 L N 1.213 122.520 121.223 0.139 0.000 1.976 266 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 266 L C 2.345 179.280 176.870 0.110 0.000 1.071 266 L CA 1.945 56.847 54.840 0.102 0.000 0.746 266 L CB -0.884 41.230 42.059 0.092 0.000 0.890 266 L HN 0.110 nan 8.230 nan 0.000 0.432 267 K N -0.288 120.165 120.400 0.089 0.000 2.032 267 K HA -0.289 4.030 4.320 -0.002 0.000 0.218 267 K C 2.108 178.779 176.600 0.119 0.000 1.054 267 K CA 2.421 58.774 56.287 0.110 0.000 0.941 267 K CB -0.187 32.250 32.500 -0.106 0.000 0.720 267 K HN 0.306 nan 8.250 nan 0.000 0.449 268 K N -0.348 120.067 120.400 0.025 0.000 2.147 268 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 268 K C 2.149 178.781 176.600 0.053 0.000 1.049 268 K CA 1.162 57.458 56.287 0.014 0.000 0.936 268 K CB -0.145 32.318 32.500 -0.062 0.000 0.722 268 K HN 0.301 nan 8.250 nan 0.000 0.446 269 A N 1.343 124.204 122.820 0.068 0.000 1.969 269 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 269 A C 2.062 179.677 177.584 0.052 0.000 1.169 269 A CA 1.101 53.170 52.037 0.054 0.000 0.635 269 A CB -0.426 18.591 19.000 0.029 0.000 0.810 269 A HN 0.159 nan 8.150 nan 0.000 0.445 270 I N -0.289 120.338 120.570 0.095 0.000 2.286 270 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 270 I C 2.035 178.234 176.117 0.137 0.000 1.104 270 I CA 1.062 62.439 61.300 0.129 0.000 1.397 270 I CB -0.394 37.705 38.000 0.166 0.000 1.072 270 I HN 0.254 nan 8.210 nan 0.000 0.417 271 N N 1.118 119.898 118.700 0.133 0.000 2.166 271 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 271 N C 1.339 176.889 175.510 0.066 0.000 1.019 271 N CA 1.171 54.285 53.050 0.107 0.000 0.856 271 N CB -0.204 38.340 38.487 0.094 0.000 0.993 271 N HN 0.378 nan 8.380 nan 0.000 0.426 272 E N -0.867 119.363 120.200 0.050 0.000 2.512 272 E HA 0.167 4.516 4.350 -0.002 0.000 0.195 272 E C 0.833 177.434 176.600 0.003 0.000 1.083 272 E CA 0.234 56.648 56.400 0.023 0.000 0.873 272 E CB 0.287 30.004 29.700 0.028 0.000 0.897 272 E HN 0.370 nan 8.360 nan 0.000 0.514 273 A N -0.432 122.400 122.820 0.019 0.000 1.865 273 A HA 0.068 4.387 4.320 -0.002 0.000 0.204 273 A C 1.191 178.764 177.584 -0.018 0.000 1.791 273 A CA -0.292 51.737 52.037 -0.013 0.000 1.067 273 A CB -0.389 18.604 19.000 -0.012 0.000 1.069 273 A HN 0.200 nan 8.150 nan 0.000 0.556 274 Y N 1.793 122.068 120.300 -0.041 0.000 2.716 274 Y HA -0.044 4.505 4.550 -0.002 0.000 0.302 274 Y C 2.040 177.913 175.900 -0.046 0.000 1.160 274 Y CA 1.276 59.341 58.100 -0.058 0.000 1.362 274 Y CB 0.026 38.417 38.460 -0.115 0.000 0.988 274 Y HN 0.350 nan 8.280 nan 0.000 0.546 275 N N -0.586 118.177 118.700 0.104 0.000 2.432 275 N HA -0.037 4.702 4.740 -0.002 0.000 0.174 275 N C 0.956 176.464 175.510 -0.002 0.000 1.037 275 N CA 0.545 53.626 53.050 0.051 0.000 0.892 275 N CB 0.049 38.556 38.487 0.033 0.000 1.049 275 N HN 0.129 nan 8.380 nan 0.000 0.442 276 K N 1.219 121.582 120.400 -0.061 0.000 2.968 276 K HA 0.106 4.425 4.320 -0.002 0.000 0.249 276 K C 0.987 177.524 176.600 -0.105 0.000 1.062 276 K CA -0.116 56.065 56.287 -0.178 0.000 1.215 276 K CB 0.007 32.281 32.500 -0.376 0.000 1.097 276 K HN -0.101 nan 8.250 nan 0.000 0.462 277 V N 0.470 120.388 119.914 0.007 0.000 2.403 277 V HA -0.035 4.084 4.120 -0.002 0.000 0.239 277 V C 0.154 176.300 176.094 0.087 0.000 1.041 277 V CA 0.925 63.258 62.300 0.055 0.000 1.051 277 V CB -0.343 31.488 31.823 0.012 0.000 0.704 277 V HN 0.800 nan 8.190 nan 0.000 0.472 278 N N 0.301 119.040 118.700 0.064 0.000 2.681 278 N HA -0.002 4.737 4.740 -0.002 0.000 0.259 278 N C -0.238 175.306 175.510 0.057 0.000 1.066 278 N CA 1.611 54.698 53.050 0.063 0.000 0.717 278 N CB -1.213 37.321 38.487 0.079 0.000 0.885 278 N HN 1.292 nan 8.380 nan 0.000 0.547 279 G N -0.241 108.589 108.800 0.050 0.000 2.280 279 G HA2 0.155 4.114 3.960 -0.002 0.000 0.277 279 G HA3 0.155 4.114 3.960 -0.002 0.000 0.277 279 G C -1.292 173.635 174.900 0.044 0.000 1.288 279 G CA -0.391 44.736 45.100 0.045 0.000 1.075 279 G HN 0.895 nan 8.290 nan 0.000 0.480 280 I N 1.878 122.471 120.570 0.039 0.000 2.563 280 I HA 0.444 4.613 4.170 -0.002 0.000 0.281 280 I C -2.521 173.608 176.117 0.020 0.000 1.110 280 I CA -2.575 58.752 61.300 0.044 0.000 1.073 280 I CB 2.528 40.567 38.000 0.065 0.000 1.215 280 I HN 0.349 nan 8.210 nan 0.000 0.460 281 P HA 0.160 nan 4.420 nan 0.000 0.271 281 P C 0.170 177.462 177.300 -0.013 0.000 1.226 281 P CA -0.170 62.889 63.100 -0.068 0.000 0.765 281 P CB 1.039 32.621 31.700 -0.196 0.000 0.835 282 M N 1.965 121.578 119.600 0.022 0.000 2.618 282 M HA 0.036 4.515 4.480 -0.002 0.000 0.240 282 M C 0.999 177.347 176.300 0.079 0.000 1.123 282 M CA 0.882 56.227 55.300 0.076 0.000 1.060 282 M CB 0.028 32.667 32.600 0.066 0.000 1.535 282 M HN 0.333 nan 8.290 nan 0.000 0.507 283 R N 0.428 120.942 120.500 0.023 0.000 2.584 283 R HA 0.617 4.956 4.340 -0.002 0.000 0.276 283 R C -2.010 174.277 176.300 -0.022 0.000 1.046 283 R CA -0.461 55.654 56.100 0.025 0.000 0.906 283 R CB 2.381 32.692 30.300 0.019 0.000 1.215 283 R HN 0.156 nan 8.270 nan 0.000 0.449 284 I N 2.020 122.591 120.570 0.001 0.000 2.582 284 I HA 0.513 4.682 4.170 -0.002 0.000 0.292 284 I C -1.389 174.732 176.117 0.006 0.000 1.066 284 I CA -0.339 60.948 61.300 -0.021 0.000 1.053 284 I CB 2.631 40.624 38.000 -0.012 0.000 1.241 284 I HN 0.604 nan 8.210 nan 0.000 0.421 285 T N 6.161 120.709 114.554 -0.010 0.000 2.890 285 T HA 0.363 4.712 4.350 -0.002 0.000 0.295 285 T C -0.635 174.055 174.700 -0.017 0.000 0.993 285 T CA -0.418 61.683 62.100 0.002 0.000 0.979 285 T CB 1.549 70.424 68.868 0.010 0.000 0.967 285 T HN 0.248 nan 8.240 nan 0.000 0.441 286 V N 5.186 125.099 119.914 -0.001 0.000 2.455 286 V HA 0.375 4.494 4.120 -0.002 0.000 0.273 286 V C 0.033 176.123 176.094 -0.006 0.000 1.045 286 V CA -0.232 62.061 62.300 -0.011 0.000 0.976 286 V CB 0.130 31.961 31.823 0.013 0.000 0.993 286 V HN 0.753 nan 8.190 nan 0.000 0.475 287 I N 4.313 124.861 120.570 -0.035 0.000 2.465 287 I HA 0.779 4.948 4.170 -0.002 0.000 0.291 287 I C -0.006 176.141 176.117 0.050 0.000 1.014 287 I CA -0.557 60.755 61.300 0.021 0.000 1.093 287 I CB 1.994 40.023 38.000 0.048 0.000 1.267 287 I HN 0.633 nan 8.210 nan 0.000 0.431 288 A N 7.328 130.200 122.820 0.086 0.000 2.375 288 A HA 0.759 5.078 4.320 -0.002 0.000 0.295 288 A C -0.824 176.814 177.584 0.090 0.000 1.066 288 A CA -0.417 51.670 52.037 0.082 0.000 0.722 288 A CB 0.907 19.934 19.000 0.045 0.000 1.206 288 A HN 0.658 nan 8.150 nan 0.000 0.435 289 I N 3.993 124.622 120.570 0.098 0.000 2.365 289 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 289 I C 0.129 176.267 176.117 0.034 0.000 1.004 289 I CA -0.578 60.760 61.300 0.062 0.000 1.311 289 I CB 1.284 39.315 38.000 0.053 0.000 1.401 289 I HN 0.588 nan 8.210 nan 0.000 0.491 290 M N 3.878 123.494 119.600 0.026 0.000 2.116 290 M HA 0.242 4.721 4.480 -0.002 0.000 0.235 290 M C 1.383 177.691 176.300 0.013 0.000 1.193 290 M CA -0.135 55.175 55.300 0.018 0.000 0.959 290 M CB -0.135 32.476 32.600 0.019 0.000 1.313 290 M HN 0.468 nan 8.290 nan 0.000 0.530 291 E N 0.635 120.843 120.200 0.013 0.000 2.209 291 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 291 E C 0.055 176.662 176.600 0.011 0.000 0.993 291 E CA 1.611 58.019 56.400 0.013 0.000 0.819 291 E CB -0.242 29.468 29.700 0.017 0.000 0.745 291 E HN 0.689 nan 8.360 nan 0.000 0.477 292 D N -0.640 119.768 120.400 0.012 0.000 2.525 292 D HA 0.172 4.811 4.640 -0.002 0.000 0.229 292 D C 0.310 176.617 176.300 0.011 0.000 1.202 292 D CA -0.289 53.718 54.000 0.011 0.000 0.828 292 D CB 0.390 41.197 40.800 0.012 0.000 1.008 292 D HN -0.076 nan 8.370 nan 0.000 0.493 293 L N -0.800 120.429 121.223 0.010 0.000 5.279 293 L HA -0.238 4.101 4.340 -0.002 0.000 0.428 293 L C -0.110 176.768 176.870 0.013 0.000 0.974 293 L CA 1.255 56.100 54.840 0.008 0.000 1.338 293 L CB -1.644 40.417 42.059 0.005 0.000 1.740 293 L HN 0.311 nan 8.230 nan 0.000 0.657 294 D N 0.066 120.476 120.400 0.017 0.000 2.382 294 D HA 0.508 5.147 4.640 -0.002 0.000 0.240 294 D C 0.423 176.741 176.300 0.030 0.000 1.146 294 D CA 0.283 54.296 54.000 0.021 0.000 0.897 294 D CB 0.717 41.529 40.800 0.020 0.000 1.197 294 D HN 0.132 nan 8.370 nan 0.000 0.432 295 I N 1.784 122.375 120.570 0.035 0.000 2.418 295 I HA 0.186 4.355 4.170 -0.002 0.000 0.287 295 I C -0.589 175.556 176.117 0.047 0.000 1.008 295 I CA -0.595 60.735 61.300 0.049 0.000 1.104 295 I CB 1.749 39.784 38.000 0.058 0.000 1.264 295 I HN 0.036 nan 8.210 nan 0.000 0.438 296 L N 7.014 128.267 121.223 0.050 0.000 2.356 296 L HA 0.487 4.826 4.340 -0.002 0.000 0.264 296 L C -0.355 176.541 176.870 0.045 0.000 1.029 296 L CA 0.090 54.955 54.840 0.042 0.000 0.897 296 L CB 0.751 42.831 42.059 0.035 0.000 1.256 296 L HN 0.638 nan 8.230 nan 0.000 0.444 297 S N 2.966 118.693 115.700 0.045 0.000 2.478 297 S HA 0.682 5.151 4.470 -0.002 0.000 0.312 297 S C -0.555 174.066 174.600 0.035 0.000 1.094 297 S CA -0.870 57.356 58.200 0.043 0.000 1.081 297 S CB 1.885 65.117 63.200 0.053 0.000 1.007 297 S HN 0.492 nan 8.310 nan 0.000 0.475 298 K N 1.590 122.010 120.400 0.033 0.000 2.318 298 K HA 0.746 5.065 4.320 -0.002 0.000 0.249 298 K C -0.619 176.003 176.600 0.036 0.000 0.942 298 K CA -0.673 55.634 56.287 0.033 0.000 0.808 298 K CB 1.828 34.348 32.500 0.034 0.000 1.189 298 K HN 0.953 nan 8.250 nan 0.000 0.428 299 G N 2.623 111.448 108.800 0.041 0.000 2.759 299 G HA2 0.333 4.291 3.960 -0.002 0.000 0.297 299 G HA3 0.333 4.291 3.960 -0.002 0.000 0.297 299 G C -1.726 173.214 174.900 0.066 0.000 1.434 299 G CA -0.676 44.455 45.100 0.050 0.000 0.980 299 G HN 0.443 nan 8.290 nan 0.000 0.531 300 K N 1.042 121.503 120.400 0.102 0.000 2.182 300 K HA 0.459 4.777 4.320 -0.002 0.000 0.262 300 K C -0.462 176.257 176.600 0.197 0.000 0.957 300 K CA -0.792 55.577 56.287 0.137 0.000 0.842 300 K CB 1.942 34.548 32.500 0.177 0.000 1.099 300 K HN 0.238 nan 8.250 nan 0.000 0.438 301 K N 1.791 122.275 120.400 0.140 0.000 2.174 301 K HA 0.334 4.653 4.320 -0.002 0.000 0.275 301 K C -0.810 175.908 176.600 0.198 0.000 1.015 301 K CA -0.034 56.344 56.287 0.152 0.000 0.933 301 K CB 0.450 32.987 32.500 0.063 0.000 1.025 301 K HN 0.321 nan 8.250 nan 0.000 0.463 302 F N 1.225 121.187 119.950 0.020 0.000 2.480 302 F HA 0.283 4.809 4.527 -0.002 0.000 0.329 302 F C 1.536 177.351 175.800 0.025 0.000 1.091 302 F CA -0.581 57.439 58.000 0.032 0.000 0.972 302 F CB 1.813 40.844 39.000 0.053 0.000 1.150 302 F HN 0.491 nan 8.300 nan 0.000 0.467 303 K N 1.046 121.489 120.400 0.072 0.000 1.991 303 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 303 K C 0.643 177.273 176.600 0.050 0.000 1.049 303 K CA 1.584 57.889 56.287 0.030 0.000 0.932 303 K CB -0.088 32.410 32.500 -0.003 0.000 0.717 303 K HN 0.676 nan 8.250 nan 0.000 0.441 304 H N -1.787 117.364 119.070 0.135 0.000 2.839 304 H HA 0.244 4.799 4.556 -0.002 0.000 0.211 304 H C 0.731 176.159 175.328 0.166 0.000 1.535 304 H CA 0.097 56.221 56.048 0.126 0.000 1.621 304 H CB 0.472 30.301 29.762 0.113 0.000 1.522 304 H HN 0.301 nan 8.280 nan 0.000 0.873 305 G N -0.619 108.380 108.800 0.332 0.000 2.574 305 G HA2 0.475 4.434 3.960 -0.002 0.000 0.248 305 G HA3 0.475 4.434 3.960 -0.002 0.000 0.248 305 G C -0.989 173.921 174.900 0.017 0.000 1.422 305 G CA -0.499 44.695 45.100 0.156 0.000 1.051 305 G HN 0.503 nan 8.290 nan 0.000 0.560 306 I N -0.386 120.120 120.570 -0.107 0.000 2.607 306 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 306 I C 0.009 176.121 176.117 -0.008 0.000 1.129 306 I CA -0.652 60.487 61.300 -0.268 0.000 1.042 306 I CB 2.236 39.911 38.000 -0.541 0.000 1.242 306 I HN 0.479 nan 8.210 nan 0.000 0.421 307 S N 4.143 119.779 115.700 -0.105 0.000 2.707 307 S HA 0.514 4.983 4.470 -0.002 0.000 0.276 307 S C 1.188 175.463 174.600 -0.542 0.000 1.179 307 S CA -0.636 57.469 58.200 -0.159 0.000 0.992 307 S CB 0.835 63.948 63.200 -0.145 0.000 1.030 307 S HN 0.562 nan 8.310 nan 0.000 0.554 308 I N 0.983 121.006 120.570 -0.911 0.000 2.756 308 I HA -0.087 4.082 4.170 -0.002 0.000 0.262 308 I C 1.630 177.411 176.117 -0.559 0.000 1.225 308 I CA 0.601 61.253 61.300 -1.080 0.000 1.472 308 I CB -0.544 36.857 38.000 -0.998 0.000 1.094 308 I HN 0.554 nan 8.210 nan 0.000 0.454 309 D N 2.221 122.420 120.400 -0.335 0.000 2.133 309 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 309 D C 1.625 177.842 176.300 -0.139 0.000 0.997 309 D CA 1.753 55.650 54.000 -0.172 0.000 0.840 309 D CB -0.211 40.518 40.800 -0.119 0.000 0.947 309 D HN 0.617 nan 8.370 nan 0.000 0.452 310 N N 0.091 118.680 118.700 -0.186 0.000 2.368 310 N HA 0.138 4.877 4.740 -0.002 0.000 0.178 310 N C 1.729 177.142 175.510 -0.163 0.000 1.076 310 N CA 0.490 53.462 53.050 -0.130 0.000 0.889 310 N CB 0.149 38.561 38.487 -0.125 0.000 1.040 310 N HN 0.004 nan 8.380 nan 0.000 0.463 311 A N 1.238 123.865 122.820 -0.321 0.000 1.859 311 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 311 A C 1.530 179.003 177.584 -0.186 0.000 1.209 311 A CA 1.545 53.381 52.037 -0.334 0.000 0.639 311 A CB -1.292 17.284 19.000 -0.707 0.000 0.835 311 A HN 0.323 nan 8.150 nan 0.000 0.450 312 Y N -0.325 119.919 120.300 -0.092 0.000 2.298 312 Y HA -0.178 4.371 4.550 -0.002 0.000 0.287 312 Y C 2.375 178.263 175.900 -0.019 0.000 1.164 312 Y CA 1.842 59.913 58.100 -0.048 0.000 1.229 312 Y CB -0.315 38.110 38.460 -0.057 0.000 0.977 312 Y HN 0.399 nan 8.280 nan 0.000 0.538 313 K N -0.726 119.744 120.400 0.117 0.000 2.334 313 K HA 0.052 4.371 4.320 -0.002 0.000 0.195 313 K C 1.813 178.454 176.600 0.069 0.000 1.045 313 K CA 0.353 56.690 56.287 0.084 0.000 1.004 313 K CB 0.117 32.658 32.500 0.069 0.000 0.837 313 K HN 0.040 nan 8.250 nan 0.000 0.510 314 V N 1.225 121.171 119.914 0.052 0.000 2.295 314 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 314 V C 2.311 178.444 176.094 0.065 0.000 1.049 314 V CA 2.122 64.461 62.300 0.065 0.000 1.024 314 V CB -0.562 31.279 31.823 0.030 0.000 0.648 314 V HN 0.434 nan 8.190 nan 0.000 0.447 315 A N -0.623 122.232 122.820 0.059 0.000 1.930 315 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 315 A C 2.266 179.890 177.584 0.067 0.000 1.175 315 A CA 1.919 53.995 52.037 0.065 0.000 0.627 315 A CB -0.468 18.579 19.000 0.079 0.000 0.815 315 A HN 0.612 nan 8.150 nan 0.000 0.443 316 E N -0.572 119.673 120.200 0.076 0.000 2.051 316 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 316 E C 1.517 178.149 176.600 0.053 0.000 0.991 316 E CA 1.335 57.774 56.400 0.064 0.000 0.799 316 E CB -0.106 29.633 29.700 0.065 0.000 0.748 316 E HN 0.507 nan 8.360 nan 0.000 0.449 317 D N -0.124 120.309 120.400 0.056 0.000 2.183 317 D HA -0.066 4.573 4.640 -0.002 0.000 0.203 317 D C 1.958 178.287 176.300 0.049 0.000 0.969 317 D CA 0.476 54.506 54.000 0.050 0.000 0.842 317 D CB 0.029 40.861 40.800 0.054 0.000 0.957 317 D HN 0.172 nan 8.370 nan 0.000 0.484 318 L N -0.022 121.233 121.223 0.054 0.000 2.131 318 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 318 L C 2.245 179.140 176.870 0.040 0.000 1.092 318 L CA 0.454 55.323 54.840 0.049 0.000 0.759 318 L CB -0.225 41.865 42.059 0.052 0.000 0.903 318 L HN 0.174 nan 8.230 nan 0.000 0.435 319 L N -0.205 121.042 121.223 0.040 0.000 2.027 319 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 319 L C 2.605 179.494 176.870 0.033 0.000 1.074 319 L CA 1.681 56.542 54.840 0.035 0.000 0.745 319 L CB -0.460 41.621 42.059 0.036 0.000 0.898 319 L HN 0.046 nan 8.230 nan 0.000 0.433 320 R N -0.334 120.187 120.500 0.034 0.000 2.152 320 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 320 R C 2.074 178.392 176.300 0.029 0.000 1.117 320 R CA 1.515 57.634 56.100 0.031 0.000 0.981 320 R CB -0.260 30.059 30.300 0.032 0.000 0.870 320 R HN 0.536 nan 8.270 nan 0.000 0.451 321 E N 0.407 120.625 120.200 0.031 0.000 2.208 321 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 321 E C 1.563 178.179 176.600 0.027 0.000 0.988 321 E CA 0.765 57.182 56.400 0.029 0.000 0.828 321 E CB 0.097 29.816 29.700 0.032 0.000 0.763 321 E HN 0.280 nan 8.360 nan 0.000 0.478 322 L N 0.305 121.545 121.223 0.028 0.000 2.492 322 L HA 0.003 4.342 4.340 -0.002 0.000 0.223 322 L C 1.695 178.580 176.870 0.025 0.000 1.132 322 L CA 0.290 55.146 54.840 0.027 0.000 0.850 322 L CB 0.109 42.184 42.059 0.028 0.000 0.966 322 L HN 0.144 nan 8.230 nan 0.000 0.454 323 L N -1.290 119.948 121.223 0.025 0.000 2.558 323 L HA 0.023 4.362 4.340 -0.002 0.000 0.225 323 L C 1.688 178.571 176.870 0.022 0.000 1.128 323 L CA -0.009 54.845 54.840 0.023 0.000 0.868 323 L CB 0.201 42.274 42.059 0.024 0.000 1.006 323 L HN 0.089 nan 8.230 nan 0.000 0.454 324 V N -1.745 118.182 119.914 0.021 0.000 3.212 324 V HA 0.048 4.167 4.120 -0.002 0.000 0.244 324 V C 2.312 178.417 176.094 0.018 0.000 1.151 324 V CA 0.349 62.660 62.300 0.019 0.000 1.119 324 V CB -0.163 31.671 31.823 0.019 0.000 0.838 324 V HN 0.299 nan 8.190 nan 0.000 0.470 325 R N 0.629 121.141 120.500 0.020 0.000 2.092 325 R HA -0.007 4.332 4.340 -0.002 0.000 0.231 325 R C 0.698 177.009 176.300 0.018 0.000 1.119 325 R CA 1.044 57.156 56.100 0.019 0.000 0.970 325 R CB 0.031 30.343 30.300 0.020 0.000 0.864 325 R HN 0.445 nan 8.270 nan 0.000 0.440 326 D N -0.088 120.323 120.400 0.020 0.000 2.502 326 D HA 0.162 4.801 4.640 -0.002 0.000 0.249 326 D C -0.054 176.257 176.300 0.019 0.000 1.092 326 D CA -0.205 53.807 54.000 0.019 0.000 0.839 326 D CB 1.738 42.550 40.800 0.020 0.000 1.264 326 D HN -0.157 nan 8.370 nan 0.000 0.511 327 K N 2.345 122.755 120.400 0.018 0.000 2.464 327 K HA 0.140 4.459 4.320 -0.002 0.000 0.206 327 K C 1.511 178.122 176.600 0.018 0.000 1.186 327 K CA -0.075 56.223 56.287 0.018 0.000 0.990 327 K CB 1.174 33.684 32.500 0.016 0.000 1.003 327 K HN 0.210 nan 8.250 nan 0.000 0.562 328 R N 0.678 121.189 120.500 0.017 0.000 2.090 328 R HA 0.103 4.442 4.340 -0.002 0.000 0.219 328 R C 0.723 177.035 176.300 0.019 0.000 1.100 328 R CA 0.606 56.716 56.100 0.017 0.000 0.991 328 R CB 0.119 30.428 30.300 0.015 0.000 0.893 328 R HN -0.068 nan 8.270 nan 0.000 0.443 329 R N 1.171 121.682 120.500 0.019 0.000 2.532 329 R HA 0.251 4.590 4.340 -0.002 0.000 0.272 329 R C -0.363 175.950 176.300 0.022 0.000 1.032 329 R CA -0.752 55.360 56.100 0.020 0.000 1.089 329 R CB 0.484 30.795 30.300 0.019 0.000 1.098 329 R HN 0.026 nan 8.270 nan 0.000 0.526 330 N N -0.044 118.671 118.700 0.024 0.000 2.482 330 N HA 0.288 5.027 4.740 -0.002 0.000 0.279 330 N C -0.926 174.592 175.510 0.014 0.000 1.182 330 N CA -0.545 52.520 53.050 0.025 0.000 0.969 330 N CB 1.649 40.159 38.487 0.037 0.000 1.201 330 N HN 0.149 nan 8.380 nan 0.000 0.523 331 V N 1.895 121.809 119.914 0.000 0.000 2.370 331 V HA 0.296 4.415 4.120 -0.002 0.000 0.279 331 V C 1.631 177.702 176.094 -0.039 0.000 1.029 331 V CA -0.423 61.868 62.300 -0.014 0.000 0.870 331 V CB 1.473 33.283 31.823 -0.021 0.000 0.984 331 V HN 0.649 nan 8.190 nan 0.000 0.451 332 R N 3.667 124.153 120.500 -0.023 0.000 2.075 332 R HA 0.173 4.512 4.340 -0.002 0.000 0.226 332 R C 0.989 177.256 176.300 -0.057 0.000 1.114 332 R CA 0.851 56.930 56.100 -0.036 0.000 0.972 332 R CB 0.314 30.608 30.300 -0.010 0.000 0.869 332 R HN 0.646 nan 8.270 nan 0.000 0.437 333 R N 0.066 120.557 120.500 -0.015 0.000 2.626 333 R HA 0.318 4.657 4.340 -0.002 0.000 0.274 333 R C -1.952 174.393 176.300 0.074 0.000 1.031 333 R CA -0.730 55.385 56.100 0.024 0.000 0.898 333 R CB 1.613 31.954 30.300 0.068 0.000 1.222 333 R HN 0.096 nan 8.270 nan 0.000 0.455 334 I N 2.391 123.010 120.570 0.081 0.000 2.436 334 I HA 0.610 4.779 4.170 -0.002 0.000 0.289 334 I C -0.671 175.444 176.117 -0.003 0.000 1.010 334 I CA -0.126 61.208 61.300 0.056 0.000 1.098 334 I CB 1.953 39.970 38.000 0.028 0.000 1.266 334 I HN 0.690 nan 8.210 nan 0.000 0.434 335 G N 5.502 114.188 108.800 -0.190 0.000 2.537 335 G HA2 0.703 4.662 3.960 -0.002 0.000 0.308 335 G HA3 0.703 4.662 3.960 -0.002 0.000 0.308 335 G C -1.919 172.706 174.900 -0.458 0.000 1.237 335 G CA -0.672 43.972 45.100 -0.760 0.000 0.968 335 G HN 0.547 nan 8.290 nan 0.000 0.481 336 V N -0.036 119.607 119.914 -0.451 0.000 2.789 336 V HA 0.817 4.936 4.120 -0.002 0.000 0.311 336 V C -1.224 174.758 176.094 -0.187 0.000 1.073 336 V CA -0.984 61.185 62.300 -0.218 0.000 0.921 336 V CB 2.307 34.072 31.823 -0.096 0.000 1.009 336 V HN 0.770 nan 8.190 nan 0.000 0.426 337 K N 5.126 125.463 120.400 -0.105 0.000 2.463 337 K HA 0.673 4.992 4.320 -0.002 0.000 0.255 337 K C -1.728 174.833 176.600 -0.066 0.000 0.942 337 K CA -0.250 56.005 56.287 -0.053 0.000 0.814 337 K CB 1.362 33.856 32.500 -0.010 0.000 1.122 337 K HN 0.607 nan 8.250 nan 0.000 0.425 338 L N 4.914 126.087 121.223 -0.083 0.000 2.298 338 L HA 0.537 4.876 4.340 -0.002 0.000 0.284 338 L C -0.443 176.373 176.870 -0.091 0.000 1.013 338 L CA -0.718 54.038 54.840 -0.140 0.000 0.824 338 L CB 1.113 42.999 42.059 -0.289 0.000 1.221 338 L HN 0.764 nan 8.230 nan 0.000 0.418 339 D N 1.059 121.415 120.400 -0.074 0.000 2.732 339 D HA 0.272 4.911 4.640 -0.002 0.000 0.292 339 D C -0.014 176.261 176.300 -0.042 0.000 1.135 339 D CA -0.894 53.071 54.000 -0.059 0.000 1.071 339 D CB 0.673 41.448 40.800 -0.042 0.000 1.457 339 D HN 0.360 nan 8.370 nan 0.000 0.547 340 N N -1.176 117.507 118.700 -0.029 0.000 2.780 340 N HA -0.148 4.591 4.740 -0.002 0.000 0.248 340 N C -0.872 174.634 175.510 -0.007 0.000 1.102 340 N CA 0.149 53.192 53.050 -0.011 0.000 0.697 340 N CB -1.077 37.412 38.487 0.002 0.000 1.028 340 N HN 0.394 nan 8.380 nan 0.000 0.554 341 I N 1.609 122.170 120.570 -0.016 0.000 2.517 341 I HA 0.100 4.269 4.170 -0.002 0.000 0.285 341 I C 1.185 177.312 176.117 0.018 0.000 1.106 341 I CA 0.158 61.455 61.300 -0.005 0.000 1.402 341 I CB 0.350 38.346 38.000 -0.008 0.000 1.399 341 I HN 0.054 nan 8.210 nan 0.000 0.535 342 I N 7.235 127.827 120.570 0.036 0.000 2.474 342 I HA 0.266 4.434 4.170 -0.002 0.000 0.287 342 I C 0.214 176.360 176.117 0.049 0.000 1.048 342 I CA -0.168 61.161 61.300 0.049 0.000 1.383 342 I CB 0.301 38.350 38.000 0.082 0.000 1.412 342 I HN 0.376 nan 8.210 nan 0.000 0.531 343 I N 4.935 125.532 120.570 0.046 0.000 2.793 343 I HA 0.374 4.543 4.170 -0.002 0.000 0.313 343 I C 0.207 176.352 176.117 0.045 0.000 0.998 343 I CA -0.731 60.595 61.300 0.045 0.000 1.140 343 I CB 1.212 39.238 38.000 0.043 0.000 1.327 343 I HN 0.605 nan 8.210 nan 0.000 0.491 344 N N 0.000 118.724 118.700 0.040 0.000 1.763 344 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 344 N CA 0.000 53.071 53.050 0.035 0.000 0.885 344 N CB 0.000 38.505 38.487 0.031 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667