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 2bzn_1_D DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLXXXX EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.514 174.600 -0.143 0.000 1.055 9 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 9 S CB 0.000 63.100 63.200 -0.167 0.000 0.593 10 L N 1.718 122.857 121.223 -0.141 0.000 2.309 10 L HA 0.629 4.972 4.340 0.004 0.000 0.282 10 L C -0.032 176.713 176.870 -0.207 0.000 1.036 10 L CA -0.657 54.089 54.840 -0.156 0.000 0.806 10 L CB 0.926 42.888 42.059 -0.162 0.000 1.220 10 L HN 0.331 nan 8.230 nan 0.000 0.429 11 D N 0.787 121.063 120.400 -0.205 0.000 2.384 11 D HA 0.226 4.868 4.640 0.004 0.000 0.250 11 D C 0.838 177.007 176.300 -0.219 0.000 1.029 11 D CA -0.462 53.369 54.000 -0.283 0.000 0.990 11 D CB 1.529 42.215 40.800 -0.190 0.000 1.175 11 D HN 0.211 nan 8.370 nan 0.000 0.532 12 F N 0.949 120.841 119.950 -0.096 0.000 2.154 12 F HA -0.203 4.326 4.527 0.002 0.000 0.301 12 F C 2.377 178.124 175.800 -0.088 0.000 1.087 12 F CA 1.164 59.103 58.000 -0.102 0.000 1.274 12 F CB -0.757 38.209 39.000 -0.056 0.000 1.009 12 F HN 0.405 nan 8.300 nan 0.000 0.485 13 K N -0.259 120.202 120.400 0.103 0.000 2.362 13 K HA -0.125 4.197 4.320 0.004 0.000 0.200 13 K C 0.768 177.371 176.600 0.005 0.000 1.046 13 K CA 1.653 57.969 56.287 0.048 0.000 0.952 13 K CB -0.358 32.160 32.500 0.030 0.000 0.753 13 K HN 0.175 nan 8.250 nan 0.000 0.466 14 D N 1.652 122.034 120.400 -0.030 0.000 2.340 14 D HA 0.004 4.646 4.640 0.004 0.000 0.220 14 D C 0.585 176.853 176.300 -0.052 0.000 1.039 14 D CA 0.523 54.493 54.000 -0.050 0.000 0.866 14 D CB 0.635 41.387 40.800 -0.079 0.000 0.913 14 D HN 0.253 nan 8.370 nan 0.000 0.523 15 V N -2.369 117.512 119.914 -0.055 0.000 3.159 15 V HA 0.633 4.756 4.120 0.004 0.000 0.308 15 V C -0.923 175.197 176.094 0.043 0.000 1.190 15 V CA -1.060 61.216 62.300 -0.040 0.000 1.037 15 V CB 2.638 34.316 31.823 -0.242 0.000 1.060 15 V HN -0.198 nan 8.190 nan 0.000 0.437 16 L N 1.686 122.980 121.223 0.118 0.000 2.333 16 L HA 0.644 4.987 4.340 0.004 0.000 0.263 16 L C -1.069 175.953 176.870 0.252 0.000 1.014 16 L CA -0.892 54.031 54.840 0.138 0.000 0.820 16 L CB 2.173 44.268 42.059 0.061 0.000 1.352 16 L HN 0.545 nan 8.230 nan 0.000 0.421 17 L N 2.038 123.377 121.223 0.194 0.000 2.305 17 L HA 0.387 4.730 4.340 0.004 0.000 0.281 17 L C 0.391 177.278 176.870 0.028 0.000 1.085 17 L CA 0.100 55.006 54.840 0.109 0.000 0.813 17 L CB 0.670 42.764 42.059 0.058 0.000 1.157 17 L HN 0.433 nan 8.230 nan 0.000 0.436 18 R N 4.835 125.344 120.500 0.014 0.000 2.347 18 R HA 0.281 4.623 4.340 0.004 0.000 0.304 18 R C -2.278 174.023 176.300 0.001 0.000 1.072 18 R CA -1.405 54.697 56.100 0.002 0.000 0.980 18 R CB 0.699 31.004 30.300 0.008 0.000 0.986 18 R HN 0.347 nan 8.270 nan 0.000 0.448 19 P HA 0.174 nan 4.420 nan 0.000 0.274 19 P C -1.223 176.107 177.300 0.049 0.000 1.246 19 P CA -0.116 63.018 63.100 0.056 0.000 0.795 19 P CB 0.860 32.612 31.700 0.087 0.000 1.006 20 K N 0.123 120.560 120.400 0.061 0.000 2.532 20 K HA 0.366 4.688 4.320 0.004 0.000 0.265 20 K C -0.273 176.349 176.600 0.037 0.000 0.948 20 K CA -0.973 55.336 56.287 0.037 0.000 0.842 20 K CB 2.633 35.145 32.500 0.020 0.000 1.392 20 K HN 0.325 nan 8.250 nan 0.000 0.436 21 R N 1.373 121.887 120.500 0.024 0.000 2.570 21 R HA 0.090 4.432 4.340 0.004 0.000 0.277 21 R C -0.486 175.820 176.300 0.010 0.000 1.039 21 R CA 0.524 56.634 56.100 0.018 0.000 1.065 21 R CB 0.406 30.713 30.300 0.012 0.000 0.964 21 R HN 0.796 nan 8.270 nan 0.000 0.428 22 S N 0.799 116.502 115.700 0.005 0.000 2.627 22 S HA 0.442 4.914 4.470 0.004 0.000 0.283 22 S C -0.631 173.964 174.600 -0.009 0.000 1.127 22 S CA -0.702 57.495 58.200 -0.004 0.000 0.863 22 S CB 2.136 65.331 63.200 -0.009 0.000 1.121 22 S HN 0.633 nan 8.310 nan 0.000 0.479 23 T N -0.258 114.288 114.554 -0.014 0.000 3.658 23 T HA 0.444 4.797 4.350 0.004 0.000 0.245 23 T C -0.108 174.580 174.700 -0.020 0.000 1.292 23 T CA -0.570 61.521 62.100 -0.015 0.000 1.598 23 T CB -0.738 68.122 68.868 -0.012 0.000 0.861 23 T HN 0.570 nan 8.240 nan 0.000 0.663 30 V N 3.358 123.250 119.914 -0.037 0.000 2.673 30 V HA 0.047 4.169 4.120 0.004 0.000 0.303 30 V C 0.252 176.319 176.094 -0.045 0.000 1.046 30 V CA 0.453 62.728 62.300 -0.043 0.000 1.126 30 V CB 0.983 32.780 31.823 -0.043 0.000 0.934 30 V HN 0.673 nan 8.190 nan 0.000 0.487 31 D N 4.339 124.705 120.400 -0.056 0.000 2.339 31 D HA 0.205 4.847 4.640 0.004 0.000 0.241 31 D C 0.629 176.877 176.300 -0.086 0.000 1.183 31 D CA -0.019 53.943 54.000 -0.064 0.000 0.859 31 D CB 1.007 41.765 40.800 -0.070 0.000 1.067 31 D HN 0.451 nan 8.370 nan 0.000 0.484 32 L N 2.660 123.836 121.223 -0.078 0.000 2.592 32 L HA 0.094 4.437 4.340 0.004 0.000 0.227 32 L C 0.893 177.687 176.870 -0.126 0.000 1.127 32 L CA 0.129 54.903 54.840 -0.110 0.000 0.884 32 L CB -0.068 41.951 42.059 -0.067 0.000 1.065 32 L HN 0.272 nan 8.230 nan 0.000 0.457 33 T N 1.274 115.762 114.554 -0.111 0.000 2.918 33 T HA 0.262 4.615 4.350 0.004 0.000 0.302 33 T C 0.390 174.965 174.700 -0.207 0.000 1.045 33 T CA -0.132 61.889 62.100 -0.131 0.000 1.114 33 T CB 1.000 69.800 68.868 -0.113 0.000 0.965 33 T HN 0.075 nan 8.240 nan 0.000 0.540 34 R N 1.235 121.576 120.500 -0.265 0.000 2.807 34 R HA 0.570 4.912 4.340 0.004 0.000 0.276 34 R C -0.912 175.097 176.300 -0.484 0.000 0.979 34 R CA -0.695 55.124 56.100 -0.469 0.000 0.928 34 R CB 2.199 32.028 30.300 -0.785 0.000 1.191 34 R HN 0.550 nan 8.270 nan 0.000 0.471 35 S N 2.080 117.466 115.700 -0.524 0.000 2.449 35 S HA 0.651 5.123 4.470 0.004 0.000 0.310 35 S C -1.035 173.324 174.600 -0.401 0.000 1.096 35 S CA -0.509 57.483 58.200 -0.348 0.000 1.095 35 S CB 0.639 63.727 63.200 -0.186 0.000 1.007 35 S HN 0.265 nan 8.310 nan 0.000 0.474 36 F N 1.036 120.975 119.950 -0.018 0.000 2.563 36 F HA 0.572 5.102 4.527 0.004 0.000 0.316 36 F C 0.449 175.992 175.800 -0.428 0.000 1.076 36 F CA -1.050 56.798 58.000 -0.253 0.000 0.921 36 F CB 1.936 40.590 39.000 -0.577 0.000 1.209 36 F HN 0.334 nan 8.300 nan 0.000 0.462 37 S N 2.241 117.879 115.700 -0.104 0.000 2.478 37 S HA 0.617 5.090 4.470 0.004 0.000 0.312 37 S C -1.052 173.504 174.600 -0.073 0.000 1.094 37 S CA -0.521 57.591 58.200 -0.146 0.000 1.081 37 S CB 0.517 63.726 63.200 0.016 0.000 1.007 37 S HN 0.245 nan 8.310 nan 0.000 0.475 38 F N 2.331 122.399 119.950 0.197 0.000 2.384 38 F HA 0.437 4.967 4.527 0.004 0.000 0.338 38 F C 1.867 177.761 175.800 0.156 0.000 1.103 38 F CA -1.070 57.041 58.000 0.185 0.000 1.157 38 F CB 0.628 39.689 39.000 0.102 0.000 1.167 38 F HN 0.589 nan 8.300 nan 0.000 0.529 39 R N 1.424 122.141 120.500 0.361 0.000 2.081 39 R HA -0.141 4.202 4.340 0.004 0.000 0.235 39 R C 1.025 177.415 176.300 0.151 0.000 1.131 39 R CA 1.790 58.011 56.100 0.203 0.000 0.960 39 R CB 0.049 30.443 30.300 0.157 0.000 0.856 39 R HN 0.643 nan 8.270 nan 0.000 0.436 40 N N -0.755 118.036 118.700 0.151 0.000 2.545 40 N HA -0.058 4.684 4.740 0.004 0.000 0.190 40 N C 1.652 177.218 175.510 0.094 0.000 1.043 40 N CA 1.179 54.286 53.050 0.096 0.000 0.879 40 N CB 0.163 38.688 38.487 0.064 0.000 1.210 40 N HN 0.213 nan 8.380 nan 0.000 0.437 41 S N 0.836 116.605 115.700 0.115 0.000 2.489 41 S HA 0.050 4.523 4.470 0.004 0.000 0.228 41 S C 0.719 175.387 174.600 0.113 0.000 0.995 41 S CA 0.459 58.716 58.200 0.095 0.000 0.934 41 S CB 0.072 63.309 63.200 0.062 0.000 0.771 41 S HN -0.003 nan 8.310 nan 0.000 0.522 42 K N -0.035 120.456 120.400 0.152 0.000 3.349 42 K HA -0.118 4.205 4.320 0.004 0.000 0.310 42 K C -0.421 176.260 176.600 0.135 0.000 1.267 42 K CA 1.089 57.455 56.287 0.130 0.000 0.920 42 K CB -1.901 30.649 32.500 0.084 0.000 1.240 42 K HN 0.613 nan 8.250 nan 0.000 0.453 43 Q N 0.239 120.160 119.800 0.201 0.000 2.249 43 Q HA 0.449 4.792 4.340 0.004 0.000 0.226 43 Q C 0.781 176.911 176.000 0.217 0.000 0.983 43 Q CA -0.027 55.896 55.803 0.200 0.000 0.930 43 Q CB 0.952 29.797 28.738 0.178 0.000 1.193 43 Q HN 0.332 nan 8.270 nan 0.000 0.508 44 T N -2.046 112.618 114.554 0.183 0.000 2.908 44 T HA 0.619 4.972 4.350 0.004 0.000 0.290 44 T C -1.160 173.720 174.700 0.301 0.000 1.034 44 T CA -0.743 61.420 62.100 0.105 0.000 1.010 44 T CB 1.268 70.179 68.868 0.072 0.000 1.068 44 T HN 0.510 nan 8.240 nan 0.000 0.481 45 Y N 0.753 121.113 120.300 0.100 0.000 2.442 45 Y HA 0.661 5.213 4.550 0.004 0.000 0.344 45 Y C -0.794 175.190 175.900 0.140 0.000 0.976 45 Y CA -0.680 57.610 58.100 0.317 0.000 1.040 45 Y CB 2.255 41.020 38.460 0.508 0.000 1.228 45 Y HN 0.879 nan 8.280 nan 0.000 0.451 46 S N 3.987 119.427 115.700 -0.433 0.000 2.594 46 S HA 0.910 5.382 4.470 0.004 0.000 0.296 46 S C -0.639 173.519 174.600 -0.737 0.000 1.124 46 S CA 0.289 58.179 58.200 -0.517 0.000 1.011 46 S CB 0.810 63.894 63.200 -0.194 0.000 1.016 46 S HN 1.426 nan 8.310 nan 0.000 0.485 47 G N 1.748 110.122 108.800 -0.710 0.000 2.322 47 G HA2 0.369 4.331 3.960 0.004 0.000 0.295 47 G HA3 0.369 4.331 3.960 0.004 0.000 0.295 47 G C -1.760 173.129 174.900 -0.017 0.000 1.369 47 G CA -0.514 44.407 45.100 -0.298 0.000 0.821 47 G HN 0.778 nan 8.290 nan 0.000 0.536 48 V N 2.234 122.214 119.914 0.110 0.000 2.408 48 V HA 0.373 4.495 4.120 0.004 0.000 0.267 48 V C -1.511 174.745 176.094 0.269 0.000 1.047 48 V CA -0.911 61.471 62.300 0.137 0.000 0.937 48 V CB 1.425 33.328 31.823 0.132 0.000 0.999 48 V HN 0.555 nan 8.190 nan 0.000 0.472 49 P HA 0.323 nan 4.420 nan 0.000 0.214 49 P C -0.380 177.210 177.300 0.483 0.000 1.807 49 P CA 0.092 63.379 63.100 0.312 0.000 0.921 49 P CB -0.072 31.531 31.700 -0.162 0.000 1.835 50 I N 1.245 122.059 120.570 0.407 0.000 2.404 50 I HA 0.405 4.577 4.170 0.004 0.000 0.293 50 I C 0.431 176.719 176.117 0.285 0.000 0.992 50 I CA -1.039 60.454 61.300 0.322 0.000 1.149 50 I CB 1.995 40.142 38.000 0.245 0.000 1.315 50 I HN -0.122 nan 8.210 nan 0.000 0.446 51 I N 5.260 125.959 120.570 0.214 0.000 2.433 51 I HA 0.489 4.661 4.170 0.004 0.000 0.292 51 I C 0.326 176.526 176.117 0.139 0.000 1.001 51 I CA -0.769 60.649 61.300 0.197 0.000 1.119 51 I CB 1.908 39.945 38.000 0.062 0.000 1.289 51 I HN 0.575 nan 8.210 nan 0.000 0.438 52 A N 4.932 127.843 122.820 0.150 0.000 2.454 52 A HA 0.644 4.967 4.320 0.004 0.000 0.260 52 A C 0.527 178.171 177.584 0.100 0.000 1.106 52 A CA -0.283 51.814 52.037 0.099 0.000 0.780 52 A CB 0.252 19.300 19.000 0.080 0.000 1.044 52 A HN 0.859 nan 8.150 nan 0.000 0.498 53 A N 2.919 125.788 122.820 0.081 0.000 2.425 53 A HA 0.327 4.649 4.320 0.004 0.000 0.242 53 A C 1.026 178.661 177.584 0.085 0.000 1.077 53 A CA -0.126 51.959 52.037 0.080 0.000 0.781 53 A CB 0.058 19.110 19.000 0.086 0.000 1.020 53 A HN 0.986 nan 8.150 nan 0.000 0.494 54 N N 2.077 120.825 118.700 0.079 0.000 2.466 54 N HA -0.009 4.733 4.740 0.004 0.000 0.211 54 N C -0.224 175.343 175.510 0.094 0.000 1.256 54 N CA 0.211 53.314 53.050 0.088 0.000 0.840 54 N CB -0.384 38.148 38.487 0.076 0.000 1.079 54 N HN 0.666 nan 8.380 nan 0.000 0.466 55 M N 1.211 120.860 119.600 0.082 0.000 2.242 55 M HA -0.000 4.482 4.480 0.004 0.000 0.344 55 M C 1.220 177.529 176.300 0.015 0.000 1.140 55 M CA -0.387 54.938 55.300 0.043 0.000 1.160 55 M CB 0.737 33.372 32.600 0.060 0.000 1.491 55 M HN 0.010 nan 8.290 nan 0.000 0.459 56 D N 0.323 120.661 120.400 -0.104 0.000 2.309 56 D HA -0.152 4.490 4.640 0.004 0.000 0.212 56 D C 1.319 177.483 176.300 -0.226 0.000 0.968 56 D CA 1.739 55.511 54.000 -0.380 0.000 0.882 56 D CB -0.559 40.033 40.800 -0.346 0.000 0.918 56 D HN 0.756 nan 8.370 nan 0.000 0.503 57 T N -3.328 111.148 114.554 -0.129 0.000 3.060 57 T HA 0.275 4.628 4.350 0.004 0.000 0.249 57 T C 1.631 176.361 174.700 0.049 0.000 1.079 57 T CA 0.056 62.138 62.100 -0.031 0.000 1.013 57 T CB 0.439 69.294 68.868 -0.022 0.000 0.975 57 T HN 0.079 nan 8.240 nan 0.000 0.518 58 V N 0.368 120.323 119.914 0.067 0.000 3.058 58 V HA 0.425 4.548 4.120 0.004 0.000 0.233 58 V C 1.988 178.121 176.094 0.066 0.000 1.255 58 V CA 0.445 62.784 62.300 0.065 0.000 1.267 58 V CB -0.271 31.596 31.823 0.073 0.000 1.049 58 V HN 0.497 nan 8.190 nan 0.000 0.486 59 G N 2.975 111.827 108.800 0.086 0.000 3.401 59 G HA2 0.315 4.278 3.960 0.004 0.000 0.251 59 G HA3 0.315 4.278 3.960 0.004 0.000 0.251 59 G C 0.455 175.330 174.900 -0.042 0.000 0.960 59 G CA 0.662 45.786 45.100 0.040 0.000 1.900 59 G HN 0.507 nan 8.290 nan 0.000 0.645 60 T N -2.734 111.806 114.554 -0.023 0.000 2.927 60 T HA 0.463 4.815 4.350 0.004 0.000 0.281 60 T C 1.048 175.627 174.700 -0.202 0.000 0.998 60 T CA -0.732 61.325 62.100 -0.072 0.000 1.019 60 T CB 1.146 70.063 68.868 0.082 0.000 1.061 60 T HN -0.040 nan 8.240 nan 0.000 0.518 61 F N 0.807 120.610 119.950 -0.245 0.000 2.134 61 F HA 0.081 4.611 4.527 0.005 0.000 0.299 61 F C 2.425 178.123 175.800 -0.171 0.000 1.097 61 F CA 1.119 58.765 58.000 -0.590 0.000 1.264 61 F CB -1.144 37.332 39.000 -0.873 0.000 1.001 61 F HN 0.614 nan 8.300 nan 0.000 0.479 62 E N -0.595 119.689 120.200 0.141 0.000 2.110 62 E HA -0.241 4.111 4.350 0.004 0.000 0.193 62 E C 2.096 178.761 176.600 0.109 0.000 0.988 62 E CA 1.255 57.739 56.400 0.140 0.000 0.804 62 E CB -0.465 29.316 29.700 0.134 0.000 0.745 62 E HN 0.247 nan 8.360 nan 0.000 0.458 63 M N 0.438 120.082 119.600 0.073 0.000 2.099 63 M HA -0.031 4.451 4.480 0.004 0.000 0.262 63 M C 2.021 178.363 176.300 0.071 0.000 1.067 63 M CA 1.772 57.104 55.300 0.053 0.000 1.124 63 M CB -0.479 32.139 32.600 0.031 0.000 1.353 63 M HN 0.105 nan 8.290 nan 0.000 0.410 64 A N -0.021 122.840 122.820 0.067 0.000 1.902 64 A HA -0.211 4.112 4.320 0.004 0.000 0.217 64 A C 2.142 179.826 177.584 0.166 0.000 1.181 64 A CA 2.007 54.107 52.037 0.104 0.000 0.623 64 A CB -0.727 18.324 19.000 0.084 0.000 0.818 64 A HN 0.616 nan 8.150 nan 0.000 0.443 65 K N -0.469 120.050 120.400 0.199 0.000 2.097 65 K HA -0.075 4.247 4.320 0.004 0.000 0.206 65 K C 1.828 178.508 176.600 0.134 0.000 1.049 65 K CA 1.467 57.857 56.287 0.172 0.000 0.933 65 K CB -0.327 32.272 32.500 0.165 0.000 0.717 65 K HN 0.355 nan 8.250 nan 0.000 0.442 66 V N 1.139 121.138 119.914 0.142 0.000 2.346 66 V HA -0.174 3.949 4.120 0.004 0.000 0.244 66 V C 2.103 178.354 176.094 0.263 0.000 1.037 66 V CA 1.181 63.589 62.300 0.181 0.000 1.029 66 V CB -0.310 31.607 31.823 0.156 0.000 0.663 66 V HN 0.132 nan 8.190 nan 0.000 0.454 67 L N -0.400 120.944 121.223 0.202 0.000 2.046 67 L HA -0.168 4.174 4.340 0.004 0.000 0.208 67 L C 2.570 179.596 176.870 0.261 0.000 1.077 67 L CA 1.789 56.768 54.840 0.232 0.000 0.747 67 L CB -1.101 41.045 42.059 0.145 0.000 0.896 67 L HN 0.350 nan 8.230 nan 0.000 0.432 68 C N -0.220 119.189 119.300 0.182 0.000 2.385 68 C HA -0.224 4.238 4.460 0.004 0.000 0.275 68 C C 2.660 177.705 174.990 0.092 0.000 1.199 68 C CA 0.742 59.840 59.018 0.132 0.000 1.782 68 C CB -0.892 26.896 27.740 0.080 0.000 2.068 68 C HN 0.458 nan 8.230 nan 0.000 0.471 69 K N 0.048 120.485 120.400 0.062 0.000 2.283 69 K HA -0.027 4.295 4.320 0.004 0.000 0.202 69 K C 1.082 177.520 176.600 -0.270 0.000 1.048 69 K CA 1.210 57.419 56.287 -0.129 0.000 0.948 69 K CB -0.413 31.949 32.500 -0.229 0.000 0.742 69 K HN 0.566 nan 8.250 nan 0.000 0.458 70 F N 0.832 120.807 119.950 0.042 0.000 2.664 70 F HA 0.124 4.654 4.527 0.005 0.000 0.303 70 F C 0.420 176.263 175.800 0.071 0.000 1.092 70 F CA -0.254 57.772 58.000 0.043 0.000 1.305 70 F CB 0.048 39.070 39.000 0.038 0.000 1.054 70 F HN -0.169 nan 8.300 nan 0.000 0.565 71 S N 0.353 116.188 115.700 0.224 0.000 3.586 71 S HA -0.193 4.280 4.470 0.004 0.000 0.309 71 S C 0.032 174.823 174.600 0.319 0.000 1.195 71 S CA -0.046 58.308 58.200 0.257 0.000 0.895 71 S CB -2.101 61.209 63.200 0.183 0.000 0.983 71 S HN 0.163 nan 8.310 nan 0.000 0.563 72 L N 0.081 121.488 121.223 0.307 0.000 2.431 72 L HA 0.795 5.138 4.340 0.004 0.000 0.260 72 L C 0.213 177.282 176.870 0.331 0.000 1.098 72 L CA -0.033 54.985 54.840 0.298 0.000 0.800 72 L CB 0.415 42.609 42.059 0.226 0.000 1.210 72 L HN 0.324 nan 8.230 nan 0.000 0.465 73 F N -0.611 119.441 119.950 0.169 0.000 2.470 73 F HA 0.573 5.103 4.527 0.004 0.000 0.329 73 F C -0.228 175.629 175.800 0.095 0.000 1.072 73 F CA -0.219 57.862 58.000 0.135 0.000 0.989 73 F CB 1.712 40.751 39.000 0.064 0.000 1.193 73 F HN 0.295 nan 8.300 nan 0.000 0.481 74 T N 4.009 118.573 114.554 0.016 0.000 2.881 74 T HA 0.567 4.919 4.350 0.004 0.000 0.291 74 T C -0.814 173.973 174.700 0.146 0.000 0.990 74 T CA -0.536 61.624 62.100 0.099 0.000 0.976 74 T CB 1.267 70.141 68.868 0.009 0.000 0.970 74 T HN 0.711 nan 8.240 nan 0.000 0.438 75 A N 3.800 126.763 122.820 0.238 0.000 2.415 75 A HA 0.586 4.909 4.320 0.004 0.000 0.309 75 A C 0.430 178.080 177.584 0.109 0.000 1.356 75 A CA -0.474 51.687 52.037 0.207 0.000 0.998 75 A CB -0.206 18.892 19.000 0.164 0.000 1.145 75 A HN 0.729 nan 8.150 nan 0.000 0.545 76 V N 4.425 124.398 119.914 0.098 0.000 2.740 76 V HA 0.116 4.238 4.120 0.004 0.000 0.303 76 V C 0.964 177.050 176.094 -0.013 0.000 1.054 76 V CA -0.132 62.144 62.300 -0.041 0.000 1.106 76 V CB 0.011 31.788 31.823 -0.077 0.000 0.957 76 V HN 1.084 nan 8.190 nan 0.000 0.486 77 H N 3.500 122.524 119.070 -0.077 0.000 2.730 77 H HA 0.244 4.803 4.556 0.004 0.000 0.376 77 H C 0.739 175.994 175.328 -0.121 0.000 1.299 77 H CA -0.514 55.469 56.048 -0.108 0.000 1.447 77 H CB 0.317 29.987 29.762 -0.154 0.000 1.493 77 H HN 0.614 nan 8.280 nan 0.000 0.619 78 K N 0.270 120.662 120.400 -0.013 0.000 2.500 78 K HA 0.081 4.404 4.320 0.004 0.000 0.206 78 K C -0.449 175.893 176.600 -0.431 0.000 1.034 78 K CA -0.228 55.925 56.287 -0.223 0.000 1.179 78 K CB 0.064 32.380 32.500 -0.306 0.000 0.884 78 K HN 0.653 nan 8.250 nan 0.000 0.493 79 H N 0.242 119.402 119.070 0.150 0.000 2.510 79 H HA 0.167 4.725 4.556 0.004 0.000 0.266 79 H C -1.021 174.341 175.328 0.057 0.000 1.146 79 H CA -0.496 55.529 56.048 -0.038 0.000 0.993 79 H CB -0.068 29.458 29.762 -0.393 0.000 1.727 79 H HN 0.113 nan 8.280 nan 0.000 0.590 80 Y N 1.720 122.167 120.300 0.245 0.000 2.361 80 Y HA 0.189 4.741 4.550 0.004 0.000 0.332 80 Y C 1.156 177.241 175.900 0.309 0.000 1.101 80 Y CA -0.996 57.231 58.100 0.213 0.000 1.137 80 Y CB 1.192 39.645 38.460 -0.011 0.000 1.207 80 Y HN 0.057 nan 8.280 nan 0.000 0.463 81 S N 2.039 118.016 115.700 0.462 0.000 2.589 81 S HA 0.044 4.517 4.470 0.004 0.000 0.265 81 S C 1.023 175.876 174.600 0.421 0.000 1.342 81 S CA -0.643 57.767 58.200 0.351 0.000 1.005 81 S CB 0.622 63.979 63.200 0.262 0.000 0.909 81 S HN 0.735 nan 8.310 nan 0.000 0.555 82 L N 2.219 123.615 121.223 0.287 0.000 2.083 82 L HA 0.002 4.344 4.340 0.004 0.000 0.209 82 L C 2.368 179.389 176.870 0.252 0.000 1.083 82 L CA 1.508 56.498 54.840 0.251 0.000 0.752 82 L CB -0.832 41.301 42.059 0.122 0.000 0.899 82 L HN 0.710 nan 8.230 nan 0.000 0.433 83 V N -0.491 119.541 119.914 0.196 0.000 2.392 83 V HA -0.349 3.774 4.120 0.004 0.000 0.249 83 V C 2.554 178.742 176.094 0.156 0.000 1.059 83 V CA 2.051 64.441 62.300 0.151 0.000 1.051 83 V CB -0.583 31.313 31.823 0.122 0.000 0.658 83 V HN 0.571 nan 8.190 nan 0.000 0.455 84 Q N -1.747 118.177 119.800 0.205 0.000 2.084 84 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 84 Q C 2.110 178.123 176.000 0.021 0.000 0.978 84 Q CA 2.218 58.105 55.803 0.140 0.000 0.844 84 Q CB -0.237 28.643 28.738 0.237 0.000 0.898 84 Q HN 0.734 nan 8.270 nan 0.000 0.426 85 W N 1.297 122.624 121.300 0.046 0.000 2.355 85 W HA -0.204 4.458 4.660 0.004 0.000 0.309 85 W C 2.381 178.861 176.519 -0.066 0.000 1.206 85 W CA 1.339 58.674 57.345 -0.017 0.000 1.284 85 W CB -0.155 29.373 29.460 0.113 0.000 1.145 85 W HN 0.210 nan 8.180 nan 0.000 0.502 86 Q N -0.338 119.602 119.800 0.233 0.000 2.096 86 Q HA -0.258 4.084 4.340 0.004 0.000 0.204 86 Q C 2.168 178.178 176.000 0.017 0.000 0.982 86 Q CA 1.627 57.496 55.803 0.110 0.000 0.850 86 Q CB -0.462 28.330 28.738 0.090 0.000 0.901 86 Q HN 0.191 nan 8.270 nan 0.000 0.422 87 E N 0.270 120.465 120.200 -0.007 0.000 2.077 87 E HA -0.178 4.174 4.350 0.004 0.000 0.193 87 E C 1.721 178.233 176.600 -0.147 0.000 0.989 87 E CA 0.900 57.264 56.400 -0.060 0.000 0.800 87 E CB -0.150 29.530 29.700 -0.034 0.000 0.746 87 E HN 0.325 nan 8.360 nan 0.000 0.452 88 F N 1.178 120.862 119.950 -0.444 0.000 2.134 88 F HA -0.152 4.378 4.527 0.005 0.000 0.299 88 F C 2.142 177.708 175.800 -0.390 0.000 1.097 88 F CA 1.812 59.434 58.000 -0.630 0.000 1.264 88 F CB -0.482 37.593 39.000 -1.542 0.000 1.001 88 F HN 0.029 nan 8.300 nan 0.000 0.479 89 A N 0.566 123.170 122.820 -0.360 0.000 1.877 89 A HA -0.035 4.287 4.320 0.004 0.000 0.216 89 A C 2.515 179.933 177.584 -0.277 0.000 1.186 89 A CA 1.697 53.553 52.037 -0.301 0.000 0.620 89 A CB -1.849 17.144 19.000 -0.012 0.000 0.822 89 A HN 0.532 nan 8.150 nan 0.000 0.443 90 G N -1.065 107.624 108.800 -0.186 0.000 2.446 90 G HA2 -0.245 3.718 3.960 0.004 0.000 0.217 90 G HA3 -0.245 3.718 3.960 0.004 0.000 0.217 90 G C 1.551 176.343 174.900 -0.180 0.000 1.168 90 G CA 0.974 45.989 45.100 -0.141 0.000 0.771 90 G HN 0.552 nan 8.290 nan 0.000 0.551 91 Q N 0.001 119.662 119.800 -0.232 0.000 2.378 91 Q HA 0.011 4.354 4.340 0.004 0.000 0.205 91 Q C 0.229 176.052 176.000 -0.295 0.000 0.954 91 Q CA 0.656 56.325 55.803 -0.224 0.000 0.901 91 Q CB 0.164 28.784 28.738 -0.197 0.000 0.981 91 Q HN 0.531 nan 8.270 nan 0.000 0.483 92 N N 0.197 118.616 118.700 -0.468 0.000 2.672 92 N HA 0.091 4.833 4.740 0.004 0.000 0.295 92 N C -2.223 173.016 175.510 -0.451 0.000 1.924 92 N CA -0.738 51.995 53.050 -0.529 0.000 0.851 92 N CB 1.207 39.137 38.487 -0.929 0.000 1.281 92 N HN -0.017 nan 8.380 nan 0.000 0.494 93 P HA -0.094 nan 4.420 nan 0.000 0.220 93 P C 0.087 177.303 177.300 -0.139 0.000 1.148 93 P CA 1.224 64.215 63.100 -0.182 0.000 0.803 93 P CB 0.392 32.016 31.700 -0.127 0.000 0.782 94 D N -1.036 119.282 120.400 -0.137 0.000 2.355 94 D HA -0.011 4.631 4.640 0.004 0.000 0.218 94 D C 0.804 177.050 176.300 -0.090 0.000 1.004 94 D CA 0.458 54.397 54.000 -0.102 0.000 0.880 94 D CB -0.554 40.193 40.800 -0.089 0.000 0.911 94 D HN 0.188 nan 8.370 nan 0.000 0.528 95 C N 0.555 119.790 119.300 -0.107 0.000 2.589 95 C HA 0.299 4.762 4.460 0.004 0.000 0.307 95 C C 1.917 176.940 174.990 0.056 0.000 1.328 95 C CA -0.316 58.693 59.018 -0.016 0.000 1.742 95 C CB -1.233 26.534 27.740 0.045 0.000 2.037 95 C HN 0.297 nan 8.230 nan 0.000 0.592 96 L N 0.477 121.710 121.223 0.017 0.000 2.731 96 L HA 0.107 4.450 4.340 0.004 0.000 0.240 96 L C 2.385 179.299 176.870 0.074 0.000 1.120 96 L CA 0.446 55.341 54.840 0.093 0.000 0.913 96 L CB -0.263 41.845 42.059 0.082 0.000 1.213 96 L HN 0.453 nan 8.230 nan 0.000 0.515 97 E N -0.348 119.847 120.200 -0.008 0.000 2.230 97 E HA -0.113 4.240 4.350 0.004 0.000 0.192 97 E C 0.455 177.092 176.600 0.061 0.000 0.987 97 E CA 0.728 57.130 56.400 0.004 0.000 0.841 97 E CB -0.091 29.528 29.700 -0.134 0.000 0.783 97 E HN 0.562 nan 8.360 nan 0.000 0.481 98 H N 0.210 119.225 119.070 -0.092 0.000 2.351 98 H HA 0.376 4.934 4.556 0.004 0.000 0.232 98 H C -1.351 173.277 175.328 -1.167 0.000 1.452 98 H CA -0.793 54.929 56.048 -0.544 0.000 1.236 98 H CB 0.494 30.151 29.762 -0.174 0.000 1.579 98 H HN 0.004 nan 8.280 nan 0.000 0.535 99 L N 1.544 122.383 121.223 -0.639 0.000 2.408 99 L HA 0.676 5.018 4.340 0.004 0.000 0.268 99 L C -0.807 176.065 176.870 0.003 0.000 0.986 99 L CA -0.641 54.008 54.840 -0.318 0.000 0.820 99 L CB 1.823 43.943 42.059 0.101 0.000 1.303 99 L HN 0.361 nan 8.230 nan 0.000 0.411 100 A N 2.710 125.650 122.820 0.199 0.000 2.350 100 A HA 0.937 5.259 4.320 0.004 0.000 0.324 100 A C -0.688 177.083 177.584 0.311 0.000 1.118 100 A CA -0.260 51.991 52.037 0.356 0.000 0.783 100 A CB 1.382 20.629 19.000 0.411 0.000 1.236 100 A HN 0.853 nan 8.150 nan 0.000 0.457 101 A N 1.433 124.370 122.820 0.194 0.000 2.309 101 A HA 0.665 4.988 4.320 0.004 0.000 0.298 101 A C 0.335 177.951 177.584 0.054 0.000 1.165 101 A CA -0.214 51.875 52.037 0.087 0.000 0.821 101 A CB 0.215 19.057 19.000 -0.264 0.000 1.102 101 A HN 0.851 nan 8.150 nan 0.000 0.500 102 S N 0.538 116.286 115.700 0.081 0.000 2.593 102 S HA 0.782 5.255 4.470 0.004 0.000 0.297 102 S C -0.107 174.501 174.600 0.015 0.000 1.112 102 S CA -0.506 57.727 58.200 0.054 0.000 1.043 102 S CB 1.507 64.747 63.200 0.066 0.000 1.054 102 S HN 1.001 nan 8.310 nan 0.000 0.516 103 S N 0.390 116.113 115.700 0.039 0.000 2.535 103 S HA 0.692 5.164 4.470 0.004 0.000 0.272 103 S C -0.049 174.580 174.600 0.048 0.000 1.149 103 S CA -0.518 57.713 58.200 0.050 0.000 0.888 103 S CB 0.972 64.248 63.200 0.125 0.000 1.110 103 S HN 0.882 nan 8.310 nan 0.000 0.463 104 G N 1.424 110.213 108.800 -0.017 0.000 2.531 104 G HA2 0.603 4.565 3.960 0.004 0.000 0.281 104 G HA3 0.603 4.565 3.960 0.004 0.000 0.281 104 G C 0.177 174.895 174.900 -0.304 0.000 1.382 104 G CA -0.034 45.009 45.100 -0.095 0.000 1.045 104 G HN 1.028 nan 8.290 nan 0.000 0.533 105 T N -3.113 111.198 114.554 -0.405 0.000 2.881 105 T HA 0.649 5.001 4.350 0.004 0.000 0.278 105 T C 0.533 175.092 174.700 -0.236 0.000 0.982 105 T CA 0.390 62.016 62.100 -0.790 0.000 0.989 105 T CB 1.158 69.811 68.868 -0.359 0.000 1.058 105 T HN 2.322 nan 8.240 nan 0.000 0.529 106 G N 0.039 108.829 108.800 -0.017 0.000 2.663 106 G HA2 -0.031 3.931 3.960 0.004 0.000 0.686 106 G HA3 -0.031 3.931 3.960 0.004 0.000 0.686 106 G C 0.619 175.687 174.900 0.281 0.000 1.246 106 G CA 0.371 45.584 45.100 0.188 0.000 0.795 106 G HN 1.487 nan 8.290 nan 0.000 0.627 107 S N -0.161 115.668 115.700 0.214 0.000 2.359 107 S HA -0.179 4.294 4.470 0.004 0.000 0.223 107 S C 2.687 177.419 174.600 0.220 0.000 1.039 107 S CA 2.934 61.252 58.200 0.196 0.000 1.042 107 S CB -0.455 62.815 63.200 0.117 0.000 0.915 107 S HN 2.144 nan 8.310 nan 0.000 0.439 108 S N 0.635 116.433 115.700 0.163 0.000 2.368 108 S HA -0.116 4.356 4.470 0.004 0.000 0.224 108 S C 1.615 176.303 174.600 0.147 0.000 1.029 108 S CA 1.659 59.940 58.200 0.135 0.000 0.988 108 S CB -1.003 62.255 63.200 0.097 0.000 0.838 108 S HN 0.639 nan 8.310 nan 0.000 0.462 109 D N 0.339 120.833 120.400 0.157 0.000 2.097 109 D HA -0.045 4.598 4.640 0.004 0.000 0.195 109 D C 1.537 177.972 176.300 0.224 0.000 0.989 109 D CA 0.973 55.059 54.000 0.143 0.000 0.827 109 D CB -0.543 40.319 40.800 0.104 0.000 0.966 109 D HN 0.493 nan 8.370 nan 0.000 0.456 110 F N 1.628 121.722 119.950 0.240 0.000 2.126 110 F HA -0.200 4.330 4.527 0.004 0.000 0.299 110 F C 2.323 178.193 175.800 0.117 0.000 1.096 110 F CA 1.890 60.028 58.000 0.229 0.000 1.255 110 F CB -0.013 39.118 39.000 0.219 0.000 0.997 110 F HN -0.036 nan 8.300 nan 0.000 0.479 111 E N -0.075 120.318 120.200 0.322 0.000 2.051 111 E HA -0.292 4.060 4.350 0.004 0.000 0.192 111 E C 2.080 178.717 176.600 0.062 0.000 0.991 111 E CA 1.565 58.086 56.400 0.201 0.000 0.799 111 E CB -0.486 29.320 29.700 0.176 0.000 0.748 111 E HN 0.607 nan 8.360 nan 0.000 0.449 112 Q N 0.225 120.052 119.800 0.045 0.000 2.077 112 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 112 Q C 2.411 178.347 176.000 -0.107 0.000 0.989 112 Q CA 1.765 57.562 55.803 -0.010 0.000 0.853 112 Q CB -0.281 28.459 28.738 0.004 0.000 0.907 112 Q HN 0.322 nan 8.270 nan 0.000 0.418 113 L N 1.144 122.275 121.223 -0.154 0.000 1.970 113 L HA -0.241 4.101 4.340 0.004 0.000 0.212 113 L C 2.153 178.812 176.870 -0.353 0.000 1.071 113 L CA 2.103 56.767 54.840 -0.295 0.000 0.751 113 L CB -0.629 41.222 42.059 -0.347 0.000 0.889 113 L HN 0.210 nan 8.230 nan 0.000 0.432 114 E N -1.056 118.974 120.200 -0.283 0.000 2.086 114 E HA -0.324 4.029 4.350 0.004 0.000 0.200 114 E C 2.183 178.735 176.600 -0.080 0.000 1.012 114 E CA 1.955 58.301 56.400 -0.090 0.000 0.812 114 E CB -0.156 29.558 29.700 0.024 0.000 0.743 114 E HN 0.665 nan 8.360 nan 0.000 0.453 115 Q N -0.141 119.611 119.800 -0.079 0.000 2.096 115 Q HA -0.189 4.153 4.340 0.004 0.000 0.204 115 Q C 2.345 178.268 176.000 -0.128 0.000 0.982 115 Q CA 1.556 57.321 55.803 -0.064 0.000 0.850 115 Q CB -0.122 28.598 28.738 -0.030 0.000 0.901 115 Q HN 0.419 nan 8.270 nan 0.000 0.422 116 I N 0.472 120.893 120.570 -0.248 0.000 2.202 116 I HA -0.295 3.877 4.170 0.004 0.000 0.242 116 I C 2.188 178.100 176.117 -0.343 0.000 1.091 116 I CA 1.062 62.113 61.300 -0.415 0.000 1.368 116 I CB -0.213 37.308 38.000 -0.798 0.000 1.058 116 I HN 0.200 nan 8.210 nan 0.000 0.410 117 L N 0.164 121.180 121.223 -0.344 0.000 2.083 117 L HA -0.221 4.121 4.340 0.004 0.000 0.209 117 L C 2.479 179.298 176.870 -0.085 0.000 1.083 117 L CA 1.480 56.158 54.840 -0.270 0.000 0.752 117 L CB -0.596 41.129 42.059 -0.557 0.000 0.899 117 L HN 0.289 nan 8.230 nan 0.000 0.433 118 E N 0.125 120.294 120.200 -0.051 0.000 2.028 118 E HA -0.206 4.146 4.350 0.004 0.000 0.191 118 E C 2.316 178.916 176.600 0.001 0.000 0.988 118 E CA 1.209 57.616 56.400 0.012 0.000 0.799 118 E CB -0.168 29.545 29.700 0.022 0.000 0.755 118 E HN 0.473 nan 8.360 nan 0.000 0.447 119 A N 0.965 123.771 122.820 -0.023 0.000 1.972 119 A HA -0.094 4.229 4.320 0.004 0.000 0.219 119 A C 1.343 178.930 177.584 0.005 0.000 1.169 119 A CA 0.889 52.923 52.037 -0.005 0.000 0.635 119 A CB -0.132 18.865 19.000 -0.004 0.000 0.810 119 A HN 0.172 nan 8.150 nan 0.000 0.446 120 I N -0.585 119.978 120.570 -0.012 0.000 2.668 120 I HA 0.193 4.365 4.170 0.004 0.000 0.276 120 I C -2.330 173.801 176.117 0.023 0.000 1.139 120 I CA -1.538 59.774 61.300 0.021 0.000 1.133 120 I CB 1.546 39.579 38.000 0.056 0.000 1.327 120 I HN 0.006 nan 8.210 nan 0.000 0.520 121 P HA -0.102 nan 4.420 nan 0.000 0.226 121 P C 1.181 178.499 177.300 0.030 0.000 1.153 121 P CA 1.073 64.199 63.100 0.044 0.000 0.777 121 P CB 0.276 31.997 31.700 0.035 0.000 0.794 122 Q N -0.914 118.908 119.800 0.037 0.000 2.291 122 Q HA -0.011 4.331 4.340 0.004 0.000 0.205 122 Q C 0.491 176.536 176.000 0.075 0.000 0.970 122 Q CA 0.560 56.388 55.803 0.042 0.000 0.876 122 Q CB -0.798 27.965 28.738 0.042 0.000 0.935 122 Q HN 0.107 nan 8.270 nan 0.000 0.455 123 V N 2.164 122.135 119.914 0.094 0.000 2.397 123 V HA 0.028 4.151 4.120 0.004 0.000 0.262 123 V C 0.793 176.943 176.094 0.094 0.000 1.047 123 V CA 0.233 62.615 62.300 0.137 0.000 1.003 123 V CB 0.815 32.695 31.823 0.096 0.000 1.037 123 V HN 0.145 nan 8.190 nan 0.000 0.480 124 K N 3.919 124.380 120.400 0.103 0.000 2.373 124 K HA 0.267 4.590 4.320 0.004 0.000 0.202 124 K C -0.625 175.882 176.600 -0.154 0.000 1.025 124 K CA 0.156 56.344 56.287 -0.165 0.000 1.115 124 K CB 0.479 32.871 32.500 -0.180 0.000 0.858 124 K HN 0.607 nan 8.250 nan 0.000 0.525 125 Y N -0.152 120.238 120.300 0.151 0.000 2.425 125 Y HA 0.477 5.030 4.550 0.004 0.000 0.344 125 Y C -0.042 175.909 175.900 0.085 0.000 0.969 125 Y CA -0.869 57.319 58.100 0.147 0.000 1.052 125 Y CB 1.855 40.505 38.460 0.318 0.000 1.215 125 Y HN -0.229 nan 8.280 nan 0.000 0.451 126 I N 2.856 123.516 120.570 0.150 0.000 2.436 126 I HA 0.323 4.495 4.170 0.004 0.000 0.289 126 I C -1.081 175.071 176.117 0.059 0.000 1.010 126 I CA -0.661 60.656 61.300 0.029 0.000 1.098 126 I CB 1.622 39.561 38.000 -0.102 0.000 1.266 126 I HN 0.581 nan 8.210 nan 0.000 0.434 127 C N 8.299 127.641 119.300 0.069 0.000 2.264 127 C HA 0.557 5.019 4.460 0.004 0.000 0.322 127 C C -0.191 174.854 174.990 0.091 0.000 1.210 127 C CA -0.549 58.508 59.018 0.066 0.000 1.539 127 C CB -0.854 26.929 27.740 0.072 0.000 2.167 127 C HN 0.629 nan 8.230 nan 0.000 0.463 128 L N 5.549 126.854 121.223 0.137 0.000 2.265 128 L HA 0.511 4.854 4.340 0.004 0.000 0.289 128 L C -0.520 176.502 176.870 0.254 0.000 1.033 128 L CA 0.155 55.146 54.840 0.251 0.000 0.814 128 L CB 1.083 43.360 42.059 0.362 0.000 1.203 128 L HN 0.614 nan 8.230 nan 0.000 0.423 129 D N 3.313 123.791 120.400 0.131 0.000 2.736 129 D HA 0.546 5.189 4.640 0.004 0.000 0.243 129 D C -1.044 175.177 176.300 -0.131 0.000 1.304 129 D CA -0.251 53.740 54.000 -0.014 0.000 0.934 129 D CB 2.001 42.803 40.800 0.003 0.000 1.382 129 D HN 0.244 nan 8.370 nan 0.000 0.571 130 V N 0.788 120.508 119.914 -0.323 0.000 3.130 130 V HA 0.879 5.001 4.120 0.004 0.000 0.310 130 V C 1.162 177.100 176.094 -0.259 0.000 1.158 130 V CA -0.245 61.858 62.300 -0.328 0.000 1.029 130 V CB 1.132 32.648 31.823 -0.512 0.000 1.057 130 V HN 0.474 nan 8.190 nan 0.000 0.436 131 A N 1.376 124.097 122.820 -0.164 0.000 1.933 131 A HA 0.018 4.340 4.320 0.004 0.000 0.218 131 A C 1.165 178.693 177.584 -0.094 0.000 1.175 131 A CA 2.140 54.115 52.037 -0.102 0.000 0.628 131 A CB -0.668 18.293 19.000 -0.065 0.000 0.814 131 A HN 1.091 nan 8.150 nan 0.000 0.444 132 N N -0.531 118.097 118.700 -0.120 0.000 2.696 132 N HA 0.389 5.132 4.740 0.004 0.000 0.246 132 N C 0.491 175.939 175.510 -0.102 0.000 1.057 132 N CA 0.275 53.307 53.050 -0.030 0.000 0.867 132 N CB 0.936 39.430 38.487 0.011 0.000 1.141 132 N HN 0.042 nan 8.380 nan 0.000 0.517 133 G N 0.971 109.693 108.800 -0.130 0.000 2.848 133 G HA2 -0.092 3.871 3.960 0.004 0.000 0.208 133 G HA3 -0.092 3.871 3.960 0.004 0.000 0.208 133 G C 0.306 175.226 174.900 0.034 0.000 1.152 133 G CA 0.317 45.291 45.100 -0.210 0.000 0.789 133 G HN 0.589 nan 8.290 nan 0.000 0.531 134 Y N 1.428 121.753 120.300 0.042 0.000 2.490 134 Y HA 0.147 4.699 4.550 0.004 0.000 0.281 134 Y C 1.860 177.813 175.900 0.088 0.000 1.174 134 Y CA 0.006 58.144 58.100 0.062 0.000 1.295 134 Y CB 0.316 38.787 38.460 0.018 0.000 1.062 134 Y HN 0.199 nan 8.280 nan 0.000 0.522 135 S N -0.448 115.397 115.700 0.243 0.000 2.584 135 S HA 0.066 4.539 4.470 0.004 0.000 0.273 135 S C 1.136 175.864 174.600 0.213 0.000 1.311 135 S CA -0.554 57.770 58.200 0.208 0.000 1.034 135 S CB 1.830 65.145 63.200 0.191 0.000 0.939 135 S HN 0.391 nan 8.310 nan 0.000 0.513 136 E N 0.923 121.223 120.200 0.166 0.000 2.085 136 E HA -0.298 4.055 4.350 0.004 0.000 0.194 136 E C 1.805 178.500 176.600 0.158 0.000 0.994 136 E CA 1.840 58.319 56.400 0.132 0.000 0.801 136 E CB -0.403 29.360 29.700 0.105 0.000 0.743 136 E HN 0.885 nan 8.360 nan 0.000 0.453 137 H N -0.988 118.149 119.070 0.112 0.000 2.387 137 H HA -0.183 4.375 4.556 0.004 0.000 0.299 137 H C 1.861 177.304 175.328 0.192 0.000 1.099 137 H CA 1.786 57.908 56.048 0.124 0.000 1.315 137 H CB -0.237 29.586 29.762 0.102 0.000 1.380 137 H HN 0.351 nan 8.280 nan 0.000 0.513 138 F N 0.980 120.995 119.950 0.108 0.000 2.128 138 F HA -0.125 4.405 4.527 0.005 0.000 0.295 138 F C 2.489 178.334 175.800 0.074 0.000 1.100 138 F CA 1.019 59.063 58.000 0.073 0.000 1.260 138 F CB -0.849 38.190 39.000 0.065 0.000 1.009 138 F HN -0.072 nan 8.300 nan 0.000 0.476 139 V N 0.815 120.716 119.914 -0.021 0.000 2.250 139 V HA -0.338 3.784 4.120 0.004 0.000 0.250 139 V C 2.494 178.506 176.094 -0.137 0.000 1.060 139 V CA 2.358 64.584 62.300 -0.123 0.000 1.030 139 V CB -0.692 31.118 31.823 -0.021 0.000 0.643 139 V HN 0.309 nan 8.190 nan 0.000 0.445 140 E N -0.897 119.254 120.200 -0.081 0.000 2.153 140 E HA -0.203 4.149 4.350 0.004 0.000 0.194 140 E C 1.969 178.501 176.600 -0.114 0.000 0.988 140 E CA 1.253 57.597 56.400 -0.094 0.000 0.811 140 E CB -0.370 29.282 29.700 -0.080 0.000 0.746 140 E HN 0.671 nan 8.360 nan 0.000 0.466 141 F N 1.199 120.988 119.950 -0.268 0.000 2.146 141 F HA -0.191 4.339 4.527 0.005 0.000 0.298 141 F C 2.257 177.942 175.800 -0.193 0.000 1.096 141 F CA 0.849 58.719 58.000 -0.216 0.000 1.275 141 F CB -0.062 38.837 39.000 -0.168 0.000 1.008 141 F HN -0.209 nan 8.300 nan 0.000 0.480 142 V N 0.668 120.468 119.914 -0.190 0.000 2.287 142 V HA -0.357 3.765 4.120 0.004 0.000 0.248 142 V C 2.320 178.312 176.094 -0.170 0.000 1.053 142 V CA 2.308 64.468 62.300 -0.233 0.000 1.027 142 V CB -0.716 30.894 31.823 -0.355 0.000 0.646 142 V HN 0.276 nan 8.190 nan 0.000 0.447 143 K N -0.183 120.121 120.400 -0.160 0.000 2.044 143 K HA -0.226 4.096 4.320 0.004 0.000 0.210 143 K C 1.939 178.452 176.600 -0.144 0.000 1.049 143 K CA 1.954 58.165 56.287 -0.127 0.000 0.927 143 K CB -0.388 32.045 32.500 -0.111 0.000 0.713 143 K HN 0.464 nan 8.250 nan 0.000 0.443 144 D N 0.357 120.632 120.400 -0.209 0.000 2.097 144 D HA -0.135 4.507 4.640 0.004 0.000 0.195 144 D C 2.016 178.234 176.300 -0.136 0.000 0.989 144 D CA 1.030 54.882 54.000 -0.246 0.000 0.827 144 D CB -0.375 40.167 40.800 -0.430 0.000 0.966 144 D HN -0.054 nan 8.370 nan 0.000 0.456 145 V N 1.206 121.054 119.914 -0.111 0.000 2.295 145 V HA -0.252 3.870 4.120 0.004 0.000 0.246 145 V C 2.507 178.648 176.094 0.079 0.000 1.049 145 V CA 1.583 63.934 62.300 0.085 0.000 1.024 145 V CB -0.451 31.375 31.823 0.004 0.000 0.648 145 V HN 0.063 nan 8.190 nan 0.000 0.447 146 R N 1.175 121.675 120.500 -0.000 0.000 2.083 146 R HA -0.192 4.150 4.340 0.004 0.000 0.237 146 R C 2.110 178.401 176.300 -0.015 0.000 1.137 146 R CA 1.917 58.022 56.100 0.008 0.000 0.951 146 R CB -0.661 29.625 30.300 -0.024 0.000 0.851 146 R HN 0.423 nan 8.270 nan 0.000 0.434 147 K N -0.575 119.787 120.400 -0.063 0.000 2.097 147 K HA -0.088 4.234 4.320 0.004 0.000 0.206 147 K C 2.196 178.707 176.600 -0.148 0.000 1.049 147 K CA 1.592 57.825 56.287 -0.090 0.000 0.933 147 K CB -0.164 32.274 32.500 -0.103 0.000 0.717 147 K HN -0.005 nan 8.250 nan 0.000 0.442 148 R N -0.254 120.107 120.500 -0.232 0.000 2.153 148 R HA 0.051 4.394 4.340 0.004 0.000 0.218 148 R C -0.369 175.417 176.300 -0.857 0.000 1.072 148 R CA 0.995 56.775 56.100 -0.533 0.000 0.990 148 R CB 0.296 30.251 30.300 -0.575 0.000 0.889 148 R HN 0.025 nan 8.270 nan 0.000 0.452 149 F N 0.365 120.276 119.950 -0.066 0.000 2.622 149 F HA 0.390 4.919 4.527 0.004 0.000 0.338 149 F C -1.788 174.038 175.800 0.044 0.000 1.334 149 F CA -2.326 55.637 58.000 -0.062 0.000 1.179 149 F CB 2.075 40.888 39.000 -0.313 0.000 1.471 149 F HN -0.045 nan 8.300 nan 0.000 0.576 150 P HA -0.066 nan 4.420 nan 0.000 0.236 150 P C 0.849 178.218 177.300 0.115 0.000 1.177 150 P CA 0.996 64.156 63.100 0.100 0.000 0.773 150 P CB 0.498 32.224 31.700 0.043 0.000 0.878 151 Q N -1.627 118.270 119.800 0.162 0.000 2.319 151 Q HA 0.091 4.433 4.340 0.004 0.000 0.209 151 Q C 0.010 176.018 176.000 0.013 0.000 0.884 151 Q CA 0.198 56.048 55.803 0.078 0.000 0.938 151 Q CB -0.493 28.266 28.738 0.034 0.000 1.098 151 Q HN 0.426 nan 8.270 nan 0.000 0.517 152 H N -0.423 118.653 119.070 0.010 0.000 2.610 152 H HA 0.231 4.789 4.556 0.004 0.000 0.336 152 H C -0.214 175.035 175.328 -0.130 0.000 1.087 152 H CA 0.132 56.131 56.048 -0.081 0.000 1.405 152 H CB 0.879 30.588 29.762 -0.089 0.000 1.460 152 H HN -0.120 nan 8.280 nan 0.000 0.538 153 T N 4.441 118.870 114.554 -0.209 0.000 2.851 153 T HA 0.266 4.618 4.350 0.004 0.000 0.298 153 T C 0.615 175.208 174.700 -0.179 0.000 0.977 153 T CA -0.198 61.719 62.100 -0.306 0.000 1.126 153 T CB 0.101 68.550 68.868 -0.697 0.000 0.916 153 T HN 0.359 nan 8.240 nan 0.000 0.529 154 I N 4.063 124.547 120.570 -0.143 0.000 2.330 154 I HA 0.314 4.486 4.170 0.004 0.000 0.289 154 I C 0.109 176.161 176.117 -0.109 0.000 1.001 154 I CA -0.523 60.732 61.300 -0.075 0.000 1.193 154 I CB 1.224 39.203 38.000 -0.034 0.000 1.345 154 I HN 0.440 nan 8.210 nan 0.000 0.461 155 M N 6.359 125.908 119.600 -0.085 0.000 2.144 155 M HA 0.644 5.126 4.480 0.004 0.000 0.356 155 M C -0.250 176.056 176.300 0.009 0.000 1.217 155 M CA -0.197 55.046 55.300 -0.095 0.000 1.087 155 M CB 1.475 33.988 32.600 -0.145 0.000 1.609 155 M HN 0.630 nan 8.290 nan 0.000 0.467 156 A N 2.545 125.390 122.820 0.043 0.000 2.455 156 A HA 1.005 5.328 4.320 0.004 0.000 0.300 156 A C -0.453 177.245 177.584 0.190 0.000 1.040 156 A CA -0.439 51.710 52.037 0.187 0.000 0.697 156 A CB 1.772 20.862 19.000 0.149 0.000 1.265 156 A HN 0.946 nan 8.150 nan 0.000 0.407 157 G N 0.691 109.632 108.800 0.234 0.000 2.441 157 G HA2 0.518 4.480 3.960 0.004 0.000 0.294 157 G HA3 0.518 4.480 3.960 0.004 0.000 0.294 157 G C -2.037 172.739 174.900 -0.207 0.000 1.393 157 G CA -0.759 44.359 45.100 0.031 0.000 0.796 157 G HN 0.707 nan 8.290 nan 0.000 0.494 158 N N -0.981 117.598 118.700 -0.202 0.000 2.319 158 N HA 0.804 5.546 4.740 0.004 0.000 0.305 158 N C -0.190 175.283 175.510 -0.061 0.000 1.103 158 N CA -0.324 52.675 53.050 -0.084 0.000 0.815 158 N CB 2.293 40.752 38.487 -0.047 0.000 1.288 158 N HN 1.049 nan 8.380 nan 0.000 0.493 159 V N -1.929 117.951 119.914 -0.055 0.000 3.181 159 V HA 0.726 4.848 4.120 0.004 0.000 0.308 159 V C 0.064 176.151 176.094 -0.012 0.000 1.214 159 V CA -0.793 61.470 62.300 -0.061 0.000 1.053 159 V CB 1.674 33.263 31.823 -0.390 0.000 1.069 159 V HN 0.431 nan 8.190 nan 0.000 0.441 160 V N -2.301 117.623 119.914 0.017 0.000 3.411 160 V HA 0.465 4.588 4.120 0.004 0.000 0.287 160 V C 0.495 176.360 176.094 -0.381 0.000 1.543 160 V CA 0.794 62.984 62.300 -0.183 0.000 1.028 160 V CB -0.318 31.352 31.823 -0.254 0.000 0.840 160 V HN 1.318 nan 8.190 nan 0.000 0.435 161 T N -3.221 111.222 114.554 -0.185 0.000 2.916 161 T HA 0.689 5.041 4.350 0.004 0.000 0.292 161 T C 1.157 175.802 174.700 -0.093 0.000 1.055 161 T CA 0.203 62.196 62.100 -0.177 0.000 1.009 161 T CB 1.593 70.411 68.868 -0.084 0.000 1.118 161 T HN 0.280 nan 8.240 nan 0.000 0.497 162 G N 0.747 109.508 108.800 -0.066 0.000 2.408 162 G HA2 -0.174 3.788 3.960 0.004 0.000 0.217 162 G HA3 -0.174 3.788 3.960 0.004 0.000 0.217 162 G C 1.344 176.222 174.900 -0.037 0.000 1.150 162 G CA 0.901 45.971 45.100 -0.049 0.000 0.776 162 G HN 0.918 nan 8.290 nan 0.000 0.542 163 E N 0.321 120.514 120.200 -0.012 0.000 2.110 163 E HA -0.159 4.194 4.350 0.004 0.000 0.193 163 E C 2.221 178.801 176.600 -0.033 0.000 0.988 163 E CA 1.241 57.639 56.400 -0.003 0.000 0.804 163 E CB -0.451 29.267 29.700 0.030 0.000 0.745 163 E HN 0.387 nan 8.360 nan 0.000 0.458 164 M N 0.718 120.270 119.600 -0.080 0.000 2.288 164 M HA 0.003 4.485 4.480 0.004 0.000 0.266 164 M C 2.161 178.367 176.300 -0.157 0.000 1.072 164 M CA 0.649 55.834 55.300 -0.190 0.000 1.132 164 M CB -0.058 32.207 32.600 -0.559 0.000 1.386 164 M HN -0.009 nan 8.290 nan 0.000 0.432 165 V N 0.335 120.173 119.914 -0.128 0.000 2.287 165 V HA -0.314 3.808 4.120 0.004 0.000 0.248 165 V C 2.108 178.169 176.094 -0.056 0.000 1.053 165 V CA 2.212 64.459 62.300 -0.088 0.000 1.027 165 V CB -0.839 30.936 31.823 -0.079 0.000 0.646 165 V HN 0.502 nan 8.190 nan 0.000 0.447 166 E N -0.223 119.949 120.200 -0.047 0.000 2.058 166 E HA -0.296 4.056 4.350 0.004 0.000 0.194 166 E C 2.281 178.865 176.600 -0.026 0.000 0.997 166 E CA 1.590 57.973 56.400 -0.028 0.000 0.801 166 E CB -0.165 29.523 29.700 -0.019 0.000 0.746 166 E HN 0.732 nan 8.360 nan 0.000 0.450 167 E N 0.902 121.082 120.200 -0.033 0.000 2.077 167 E HA -0.187 4.165 4.350 0.004 0.000 0.193 167 E C 2.112 178.689 176.600 -0.038 0.000 0.989 167 E CA 0.756 57.139 56.400 -0.029 0.000 0.800 167 E CB -0.006 29.678 29.700 -0.026 0.000 0.746 167 E HN 0.192 nan 8.360 nan 0.000 0.452 168 L N 0.454 121.649 121.223 -0.047 0.000 2.093 168 L HA -0.152 4.191 4.340 0.004 0.000 0.208 168 L C 2.499 179.346 176.870 -0.039 0.000 1.085 168 L CA 0.821 55.631 54.840 -0.050 0.000 0.755 168 L CB -0.313 41.727 42.059 -0.032 0.000 0.904 168 L HN 0.259 nan 8.230 nan 0.000 0.435 169 I N -0.255 120.301 120.570 -0.023 0.000 2.202 169 I HA -0.296 3.877 4.170 0.004 0.000 0.242 169 I C 2.348 178.462 176.117 -0.006 0.000 1.091 169 I CA 1.299 62.596 61.300 -0.005 0.000 1.368 169 I CB -0.193 37.811 38.000 0.006 0.000 1.058 169 I HN 0.190 nan 8.210 nan 0.000 0.410 170 L N -0.144 121.073 121.223 -0.011 0.000 2.191 170 L HA -0.149 4.194 4.340 0.004 0.000 0.212 170 L C 2.328 179.186 176.870 -0.020 0.000 1.103 170 L CA 0.917 55.751 54.840 -0.010 0.000 0.769 170 L CB -0.507 41.547 42.059 -0.009 0.000 0.908 170 L HN 0.165 nan 8.230 nan 0.000 0.438 171 S N -0.526 115.154 115.700 -0.034 0.000 2.561 171 S HA 0.125 4.597 4.470 0.004 0.000 0.225 171 S C 1.471 176.039 174.600 -0.053 0.000 0.977 171 S CA 0.829 58.999 58.200 -0.050 0.000 0.926 171 S CB 0.407 63.563 63.200 -0.073 0.000 0.769 171 S HN 0.675 nan 8.310 nan 0.000 0.533 172 G N 0.526 109.304 108.800 -0.036 0.000 2.227 172 G HA2 -0.019 3.943 3.960 0.004 0.000 0.168 172 G HA3 -0.019 3.943 3.960 0.004 0.000 0.168 172 G C 0.088 174.975 174.900 -0.021 0.000 1.006 172 G CA -0.333 44.752 45.100 -0.024 0.000 0.684 172 G HN 0.719 nan 8.290 nan 0.000 0.489 173 A N 0.487 123.288 122.820 -0.033 0.000 2.388 173 A HA 0.583 4.906 4.320 0.004 0.000 0.257 173 A C 1.071 178.653 177.584 -0.004 0.000 1.095 173 A CA 0.722 52.742 52.037 -0.029 0.000 0.791 173 A CB 0.387 19.366 19.000 -0.034 0.000 1.029 173 A HN 0.153 nan 8.150 nan 0.000 0.489 174 D N 1.010 121.397 120.400 -0.022 0.000 2.162 174 D HA 0.093 4.735 4.640 0.004 0.000 0.205 174 D C 0.128 176.455 176.300 0.046 0.000 0.964 174 D CA 1.481 55.489 54.000 0.014 0.000 0.847 174 D CB 0.178 40.906 40.800 -0.121 0.000 0.988 174 D HN 0.562 nan 8.370 nan 0.000 0.480 175 I N 1.888 122.424 120.570 -0.057 0.000 2.466 175 I HA 0.174 4.346 4.170 0.004 0.000 0.289 175 I C -0.742 175.351 176.117 -0.040 0.000 1.026 175 I CA -0.727 60.549 61.300 -0.040 0.000 1.078 175 I CB 2.678 40.538 38.000 -0.232 0.000 1.249 175 I HN -0.264 nan 8.210 nan 0.000 0.429 176 I N 5.370 125.941 120.570 0.000 0.000 2.331 176 I HA 0.296 4.469 4.170 0.004 0.000 0.292 176 I C 0.242 176.350 176.117 -0.014 0.000 0.998 176 I CA -0.729 60.567 61.300 -0.007 0.000 1.267 176 I CB 1.168 39.159 38.000 -0.014 0.000 1.386 176 I HN 0.540 nan 8.210 nan 0.000 0.476 177 K N 5.053 125.444 120.400 -0.016 0.000 2.285 177 K HA 0.452 4.775 4.320 0.004 0.000 0.286 177 K C -0.949 175.642 176.600 -0.017 0.000 1.072 177 K CA -0.277 55.998 56.287 -0.020 0.000 0.913 177 K CB 0.796 33.284 32.500 -0.020 0.000 1.067 177 K HN 0.391 nan 8.250 nan 0.000 0.479 178 V N 3.005 122.915 119.914 -0.007 0.000 2.398 178 V HA 0.747 4.869 4.120 0.004 0.000 0.286 178 V C 0.159 176.256 176.094 0.004 0.000 1.026 178 V CA -0.463 61.830 62.300 -0.011 0.000 0.868 178 V CB 1.252 33.069 31.823 -0.010 0.000 0.982 178 V HN 0.969 nan 8.190 nan 0.000 0.443 179 G N 4.949 113.750 108.800 0.003 0.000 2.220 179 G HA2 0.227 4.189 3.960 0.004 0.000 0.232 179 G HA3 0.227 4.189 3.960 0.004 0.000 0.232 179 G C -1.479 173.434 174.900 0.020 0.000 1.680 179 G CA -0.858 44.251 45.100 0.015 0.000 0.922 179 G HN 0.585 nan 8.290 nan 0.000 0.723 180 I N 2.334 122.924 120.570 0.034 0.000 2.468 180 I HA 0.554 4.727 4.170 0.004 0.000 0.284 180 I C 1.152 177.284 176.117 0.026 0.000 1.038 180 I CA 0.368 61.687 61.300 0.031 0.000 1.083 180 I CB 1.691 39.719 38.000 0.046 0.000 1.223 180 I HN 1.689 nan 8.210 nan 0.000 0.443 181 G N 6.610 115.416 108.800 0.012 0.000 2.199 181 G HA2 -0.179 3.784 3.960 0.004 0.000 0.254 181 G HA3 -0.179 3.784 3.960 0.004 0.000 0.254 181 G C -1.166 173.737 174.900 0.005 0.000 0.982 181 G CA 0.156 45.259 45.100 0.005 0.000 0.632 181 G HN 0.529 nan 8.290 nan 0.000 0.529 182 P HA 0.170 nan 4.420 nan 0.000 0.231 182 P C 1.428 178.750 177.300 0.037 0.000 1.168 182 P CA 1.210 64.315 63.100 0.009 0.000 0.779 182 P CB -0.247 31.453 31.700 0.000 0.000 0.844 183 G N 1.205 110.030 108.800 0.041 0.000 2.321 183 G HA2 0.088 4.051 3.960 0.004 0.000 0.237 183 G HA3 0.088 4.051 3.960 0.004 0.000 0.237 183 G C 1.278 176.218 174.900 0.067 0.000 1.282 183 G CA 0.386 45.523 45.100 0.062 0.000 0.886 183 G HN 0.241 nan 8.290 nan 0.000 0.528 184 S N 0.422 116.191 115.700 0.115 0.000 2.419 184 S HA -0.192 4.280 4.470 0.004 0.000 0.235 184 S C 1.667 176.320 174.600 0.089 0.000 1.019 184 S CA 1.604 59.882 58.200 0.129 0.000 0.982 184 S CB -0.286 63.039 63.200 0.208 0.000 0.789 184 S HN 1.338 nan 8.310 nan 0.000 0.490 185 V N -1.914 118.014 119.914 0.023 0.000 3.006 185 V HA 0.483 4.605 4.120 0.004 0.000 0.357 185 V C 0.445 176.495 176.094 -0.073 0.000 1.377 185 V CA -1.062 61.191 62.300 -0.079 0.000 1.198 185 V CB -1.133 30.509 31.823 -0.303 0.000 1.216 185 V HN 0.547 nan 8.190 nan 0.000 0.520 186 C N 2.360 121.643 119.300 -0.029 0.000 2.463 186 C HA 0.680 5.143 4.460 0.004 0.000 0.380 186 C C 1.743 176.722 174.990 -0.018 0.000 1.264 186 C CA 0.899 59.903 59.018 -0.024 0.000 2.161 186 C CB 1.065 28.800 27.740 -0.008 0.000 2.515 186 C HN 0.806 nan 8.230 nan 0.000 0.565 187 T N 0.422 114.963 114.554 -0.021 0.000 3.145 187 T HA 0.081 4.433 4.350 0.004 0.000 0.281 187 T C 1.167 175.856 174.700 -0.019 0.000 1.003 187 T CA 0.346 62.435 62.100 -0.019 0.000 0.901 187 T CB -0.187 68.668 68.868 -0.021 0.000 1.112 187 T HN 0.672 nan 8.240 nan 0.000 0.535 188 T N 2.573 117.116 114.554 -0.018 0.000 2.653 188 T HA -0.181 4.171 4.350 0.004 0.000 0.268 188 T C 2.041 176.730 174.700 -0.019 0.000 1.035 188 T CA 1.878 63.967 62.100 -0.019 0.000 1.154 188 T CB -0.223 68.635 68.868 -0.016 0.000 0.862 188 T HN 0.367 nan 8.240 nan 0.000 0.441 189 R N 0.744 121.234 120.500 -0.017 0.000 2.083 189 R HA -0.006 4.336 4.340 0.004 0.000 0.237 189 R C 2.629 178.917 176.300 -0.021 0.000 1.137 189 R CA 1.197 57.286 56.100 -0.019 0.000 0.951 189 R CB -0.066 30.223 30.300 -0.018 0.000 0.851 189 R HN 0.168 nan 8.270 nan 0.000 0.434 190 K N 0.203 120.592 120.400 -0.019 0.000 2.103 190 K HA -0.049 4.273 4.320 0.004 0.000 0.204 190 K C 1.792 178.380 176.600 -0.020 0.000 1.052 190 K CA 0.998 57.274 56.287 -0.019 0.000 0.945 190 K CB 0.085 32.574 32.500 -0.017 0.000 0.722 190 K HN 0.035 nan 8.250 nan 0.000 0.443 191 K N 0.033 120.420 120.400 -0.021 0.000 2.116 191 K HA -0.034 4.289 4.320 0.004 0.000 0.203 191 K C 1.998 178.585 176.600 -0.023 0.000 1.052 191 K CA 1.595 57.869 56.287 -0.022 0.000 0.952 191 K CB -0.075 32.412 32.500 -0.022 0.000 0.729 191 K HN 0.388 nan 8.250 nan 0.000 0.446 192 T N -5.072 109.467 114.554 -0.024 0.000 2.969 192 T HA 0.241 4.594 4.350 0.004 0.000 0.258 192 T C 1.300 175.983 174.700 -0.027 0.000 0.962 192 T CA 0.770 62.855 62.100 -0.026 0.000 0.903 192 T CB 0.678 69.529 68.868 -0.029 0.000 1.177 192 T HN 0.230 nan 8.240 nan 0.000 0.511 193 G N 1.169 109.953 108.800 -0.026 0.000 2.184 193 G HA2 -0.226 3.737 3.960 0.004 0.000 0.264 193 G HA3 -0.226 3.737 3.960 0.004 0.000 0.264 193 G C 0.046 174.929 174.900 -0.028 0.000 0.975 193 G CA 0.176 45.260 45.100 -0.027 0.000 0.642 193 G HN 0.798 nan 8.290 nan 0.000 0.536 194 V N 0.339 120.237 119.914 -0.027 0.000 2.481 194 V HA 0.868 4.990 4.120 0.004 0.000 0.286 194 V C 0.915 177.003 176.094 -0.010 0.000 1.042 194 V CA 0.823 63.107 62.300 -0.027 0.000 0.928 194 V CB 1.180 32.977 31.823 -0.042 0.000 0.986 194 V HN 1.570 nan 8.190 nan 0.000 0.462 195 G N 3.126 111.935 108.800 0.014 0.000 2.344 195 G HA2 0.388 4.350 3.960 0.004 0.000 0.282 195 G HA3 0.388 4.350 3.960 0.004 0.000 0.282 195 G C -2.138 172.849 174.900 0.144 0.000 1.281 195 G CA -0.442 44.691 45.100 0.055 0.000 0.877 195 G HN 0.615 nan 8.290 nan 0.000 0.494 196 Y N 0.513 120.782 120.300 -0.053 0.000 2.409 196 Y HA 0.495 5.048 4.550 0.004 0.000 0.321 196 Y C -2.327 173.525 175.900 -0.080 0.000 1.209 196 Y CA -1.019 57.048 58.100 -0.056 0.000 1.086 196 Y CB 2.563 41.002 38.460 -0.035 0.000 1.320 196 Y HN 0.541 nan 8.280 nan 0.000 0.440 197 P HA 0.022 nan 4.420 nan 0.000 0.264 197 P C -0.047 177.202 177.300 -0.084 0.000 1.193 197 P CA 0.232 63.250 63.100 -0.137 0.000 0.763 197 P CB 1.460 33.035 31.700 -0.208 0.000 0.810 198 Q N 3.021 122.691 119.800 -0.216 0.000 2.079 198 Q HA -0.140 4.203 4.340 0.004 0.000 0.200 198 Q C 1.630 177.448 176.000 -0.304 0.000 0.974 198 Q CA 1.486 57.127 55.803 -0.270 0.000 0.840 198 Q CB -0.929 27.527 28.738 -0.470 0.000 0.898 198 Q HN 0.381 nan 8.270 nan 0.000 0.430 199 L N -0.314 120.639 121.223 -0.451 0.000 2.093 199 L HA -0.070 4.272 4.340 0.004 0.000 0.208 199 L C 2.037 178.863 176.870 -0.073 0.000 1.085 199 L CA 1.916 56.599 54.840 -0.263 0.000 0.755 199 L CB -0.650 41.229 42.059 -0.301 0.000 0.904 199 L HN 0.129 nan 8.230 nan 0.000 0.435 200 S N -0.355 115.314 115.700 -0.051 0.000 2.387 200 S HA -0.067 4.406 4.470 0.004 0.000 0.226 200 S C 2.108 176.802 174.600 0.157 0.000 1.026 200 S CA 0.878 59.111 58.200 0.055 0.000 0.972 200 S CB -0.506 62.714 63.200 0.034 0.000 0.814 200 S HN 0.639 nan 8.310 nan 0.000 0.477 201 A N 1.447 124.384 122.820 0.195 0.000 1.883 201 A HA -0.092 4.231 4.320 0.004 0.000 0.217 201 A C 2.347 179.945 177.584 0.024 0.000 1.186 201 A CA 1.750 53.850 52.037 0.105 0.000 0.624 201 A CB -1.083 17.967 19.000 0.085 0.000 0.822 201 A HN 0.331 nan 8.150 nan 0.000 0.444 202 V N 0.014 119.948 119.914 0.034 0.000 2.255 202 V HA -0.365 3.757 4.120 0.004 0.000 0.247 202 V C 2.686 178.810 176.094 0.050 0.000 1.051 202 V CA 2.433 64.763 62.300 0.050 0.000 1.018 202 V CB -0.775 31.111 31.823 0.105 0.000 0.641 202 V HN 0.595 nan 8.190 nan 0.000 0.445 203 M N -0.410 119.238 119.600 0.079 0.000 2.065 203 M HA -0.266 4.216 4.480 0.004 0.000 0.259 203 M C 2.318 178.640 176.300 0.038 0.000 1.071 203 M CA 2.520 57.872 55.300 0.087 0.000 1.109 203 M CB -0.689 31.980 32.600 0.114 0.000 1.313 203 M HN 0.425 nan 8.290 nan 0.000 0.408 204 E N 0.005 120.228 120.200 0.039 0.000 2.070 204 E HA -0.226 4.126 4.350 0.004 0.000 0.197 204 E C 1.945 178.522 176.600 -0.037 0.000 1.004 204 E CA 1.984 58.392 56.400 0.014 0.000 0.805 204 E CB -0.009 29.708 29.700 0.029 0.000 0.744 204 E HN 0.577 nan 8.360 nan 0.000 0.451 205 C N 0.229 119.493 119.300 -0.058 0.000 2.450 205 C HA 0.138 4.601 4.460 0.004 0.000 0.279 205 C C 2.805 177.703 174.990 -0.154 0.000 1.335 205 C CA 0.550 59.512 59.018 -0.093 0.000 1.749 205 C CB -0.866 26.824 27.740 -0.084 0.000 1.963 205 C HN 0.623 nan 8.230 nan 0.000 0.501 206 A N 1.082 123.789 122.820 -0.188 0.000 1.902 206 A HA -0.184 4.138 4.320 0.004 0.000 0.217 206 A C 1.743 178.987 177.584 -0.567 0.000 1.181 206 A CA 2.092 53.856 52.037 -0.456 0.000 0.623 206 A CB -0.562 18.272 19.000 -0.277 0.000 0.818 206 A HN 0.499 nan 8.150 nan 0.000 0.443 207 D N 0.152 120.423 120.400 -0.216 0.000 2.117 207 D HA -0.045 4.598 4.640 0.004 0.000 0.197 207 D C 2.228 178.485 176.300 -0.071 0.000 0.987 207 D CA 1.532 55.480 54.000 -0.086 0.000 0.829 207 D CB -0.443 40.350 40.800 -0.012 0.000 0.961 207 D HN 0.421 nan 8.370 nan 0.000 0.460 208 A N 1.065 123.835 122.820 -0.085 0.000 1.858 208 A HA -0.037 4.286 4.320 0.004 0.000 0.216 208 A C 2.329 179.878 177.584 -0.059 0.000 1.190 208 A CA 2.358 54.362 52.037 -0.056 0.000 0.617 208 A CB -0.923 18.044 19.000 -0.056 0.000 0.827 208 A HN 0.229 nan 8.150 nan 0.000 0.443 209 A N -0.736 122.017 122.820 -0.112 0.000 1.908 209 A HA -0.219 4.104 4.320 0.004 0.000 0.218 209 A C 1.931 179.522 177.584 0.013 0.000 1.181 209 A CA 1.780 53.774 52.037 -0.071 0.000 0.627 209 A CB -1.050 17.890 19.000 -0.100 0.000 0.818 209 A HN 0.786 nan 8.150 nan 0.000 0.445 210 H N -1.497 117.538 119.070 -0.058 0.000 2.470 210 H HA 0.027 4.585 4.556 0.004 0.000 0.289 210 H C 2.325 177.625 175.328 -0.047 0.000 1.033 210 H CA 0.066 56.069 56.048 -0.075 0.000 1.331 210 H CB 0.046 29.781 29.762 -0.044 0.000 1.414 210 H HN 0.557 nan 8.280 nan 0.000 0.545 211 G N 0.820 109.670 108.800 0.084 0.000 2.432 211 G HA2 -0.182 3.781 3.960 0.004 0.000 0.219 211 G HA3 -0.182 3.781 3.960 0.004 0.000 0.219 211 G C 1.281 176.199 174.900 0.030 0.000 1.135 211 G CA 0.456 45.584 45.100 0.045 0.000 0.767 211 G HN 0.273 nan 8.290 nan 0.000 0.550 212 L N -0.359 120.879 121.223 0.024 0.000 2.653 212 L HA 0.238 4.580 4.340 0.004 0.000 0.231 212 L C 0.693 177.572 176.870 0.015 0.000 1.153 212 L CA -0.186 54.665 54.840 0.018 0.000 0.933 212 L CB 0.100 42.167 42.059 0.014 0.000 1.175 212 L HN 0.110 nan 8.230 nan 0.000 0.473 213 K N 0.197 120.599 120.400 0.003 0.000 3.016 213 K HA -0.185 4.137 4.320 0.004 0.000 0.262 213 K C 0.683 177.232 176.600 -0.086 0.000 1.043 213 K CA 0.517 56.779 56.287 -0.041 0.000 0.761 213 K CB -1.898 30.601 32.500 -0.001 0.000 1.230 213 K HN 0.536 nan 8.250 nan 0.000 0.485 214 G N -0.463 108.295 108.800 -0.071 0.000 2.532 214 G HA2 0.537 4.500 3.960 0.004 0.000 0.291 214 G HA3 0.537 4.500 3.960 0.004 0.000 0.291 214 G C -0.605 174.133 174.900 -0.271 0.000 1.349 214 G CA -0.452 44.617 45.100 -0.051 0.000 1.038 214 G HN 0.333 nan 8.290 nan 0.000 0.518 215 H N -2.015 117.135 119.070 0.135 0.000 2.980 215 H HA 0.566 5.124 4.556 0.004 0.000 0.367 215 H C -0.225 175.153 175.328 0.082 0.000 1.206 215 H CA -0.583 55.539 56.048 0.123 0.000 1.126 215 H CB 2.188 31.987 29.762 0.062 0.000 1.838 215 H HN 0.656 nan 8.280 nan 0.000 0.552 216 I N -0.852 119.855 120.570 0.228 0.000 2.892 216 I HA 0.625 4.798 4.170 0.004 0.000 0.306 216 I C -1.211 175.026 176.117 0.200 0.000 1.078 216 I CA -1.077 60.303 61.300 0.134 0.000 1.032 216 I CB 2.227 40.252 38.000 0.042 0.000 1.229 216 I HN 0.389 nan 8.210 nan 0.000 0.435 217 I N 2.883 123.513 120.570 0.101 0.000 2.362 217 I HA 0.238 4.410 4.170 0.004 0.000 0.289 217 I C 0.308 176.460 176.117 0.060 0.000 0.994 217 I CA -0.389 60.968 61.300 0.095 0.000 1.158 217 I CB 1.872 39.858 38.000 -0.023 0.000 1.315 217 I HN 0.644 nan 8.210 nan 0.000 0.451 218 S N 4.539 120.277 115.700 0.063 0.000 2.429 218 S HA 0.052 4.524 4.470 0.004 0.000 0.292 218 S C -0.410 174.222 174.600 0.053 0.000 1.183 218 S CA -0.282 57.954 58.200 0.060 0.000 1.088 218 S CB -0.259 62.985 63.200 0.073 0.000 1.018 218 S HN 0.510 nan 8.310 nan 0.000 0.511 219 D N 3.808 124.238 120.400 0.051 0.000 2.441 219 D HA 0.614 5.256 4.640 0.004 0.000 0.231 219 D C 0.136 176.474 176.300 0.063 0.000 1.073 219 D CA 0.646 54.673 54.000 0.044 0.000 0.850 219 D CB 0.557 41.370 40.800 0.022 0.000 1.062 219 D HN 0.867 nan 8.370 nan 0.000 0.524 220 G N 1.600 110.451 108.800 0.086 0.000 2.617 220 G HA2 0.445 4.407 3.960 0.004 0.000 0.686 220 G HA3 0.445 4.407 3.960 0.004 0.000 0.686 220 G C 0.635 175.633 174.900 0.164 0.000 1.214 220 G CA -0.009 45.153 45.100 0.102 0.000 0.796 220 G HN 1.317 nan 8.290 nan 0.000 0.654 221 G N -1.762 107.134 108.800 0.161 0.000 2.176 221 G HA2 -0.056 3.907 3.960 0.004 0.000 0.253 221 G HA3 -0.056 3.907 3.960 0.004 0.000 0.253 221 G C 0.838 175.923 174.900 0.309 0.000 0.979 221 G CA 0.909 46.138 45.100 0.215 0.000 0.641 221 G HN 1.919 nan 8.290 nan 0.000 0.530 222 C N 1.959 121.373 119.300 0.190 0.000 2.415 222 C HA 0.660 5.122 4.460 0.004 0.000 0.369 222 C C 1.634 176.640 174.990 0.026 0.000 1.279 222 C CA 0.433 59.465 59.018 0.024 0.000 1.886 222 C CB 0.952 28.627 27.740 -0.109 0.000 2.468 222 C HN 0.857 nan 8.230 nan 0.000 0.553 223 S N -0.055 115.653 115.700 0.014 0.000 2.701 223 S HA 0.286 4.759 4.470 0.004 0.000 0.242 223 S C 0.045 174.638 174.600 -0.010 0.000 1.025 223 S CA -0.213 57.995 58.200 0.013 0.000 1.016 223 S CB -0.372 62.851 63.200 0.039 0.000 0.977 223 S HN 1.000 nan 8.310 nan 0.000 0.546 224 C N -1.732 117.546 119.300 -0.037 0.000 3.285 224 C HA 0.680 5.142 4.460 0.004 0.000 0.325 224 C C -2.582 172.371 174.990 -0.061 0.000 1.304 224 C CA -1.405 57.590 59.018 -0.037 0.000 1.319 224 C CB 0.809 28.536 27.740 -0.022 0.000 1.640 224 C HN 0.043 nan 8.230 nan 0.000 0.477 225 P HA 0.058 nan 4.420 nan 0.000 0.219 225 P C 1.680 178.956 177.300 -0.039 0.000 1.146 225 P CA 2.498 65.577 63.100 -0.035 0.000 0.808 225 P CB -0.059 31.632 31.700 -0.015 0.000 0.779 226 G N 0.069 108.846 108.800 -0.038 0.000 2.442 226 G HA2 -0.254 3.708 3.960 0.004 0.000 0.219 226 G HA3 -0.254 3.708 3.960 0.004 0.000 0.219 226 G C 1.201 176.030 174.900 -0.117 0.000 1.141 226 G CA 0.894 45.972 45.100 -0.037 0.000 0.763 226 G HN 0.178 nan 8.290 nan 0.000 0.554 227 D N 0.235 120.505 120.400 -0.217 0.000 2.117 227 D HA -0.092 4.550 4.640 0.004 0.000 0.197 227 D C 2.770 178.681 176.300 -0.650 0.000 0.987 227 D CA 0.757 54.428 54.000 -0.548 0.000 0.829 227 D CB -0.461 40.038 40.800 -0.502 0.000 0.961 227 D HN 0.223 nan 8.370 nan 0.000 0.460 228 V N 1.448 121.153 119.914 -0.348 0.000 2.295 228 V HA -0.239 3.883 4.120 0.004 0.000 0.246 228 V C 2.564 178.551 176.094 -0.177 0.000 1.049 228 V CA 1.754 63.876 62.300 -0.296 0.000 1.024 228 V CB -0.913 30.831 31.823 -0.130 0.000 0.648 228 V HN 0.185 nan 8.190 nan 0.000 0.447 229 A N 0.057 122.879 122.820 0.003 0.000 1.892 229 A HA -0.307 4.015 4.320 0.004 0.000 0.218 229 A C 2.286 179.961 177.584 0.151 0.000 1.188 229 A CA 2.387 54.515 52.037 0.151 0.000 0.631 229 A CB -0.517 18.552 19.000 0.115 0.000 0.822 229 A HN 0.575 nan 8.150 nan 0.000 0.447 230 K N -0.410 120.023 120.400 0.056 0.000 2.097 230 K HA -0.027 4.296 4.320 0.004 0.000 0.206 230 K C 2.329 179.097 176.600 0.280 0.000 1.049 230 K CA 1.079 57.511 56.287 0.241 0.000 0.933 230 K CB -0.349 32.235 32.500 0.141 0.000 0.717 230 K HN 0.460 nan 8.250 nan 0.000 0.442 231 A N 1.091 123.910 122.820 -0.003 0.000 1.865 231 A HA -0.166 4.157 4.320 0.004 0.000 0.217 231 A C 1.940 179.587 177.584 0.105 0.000 1.191 231 A CA 1.423 53.501 52.037 0.068 0.000 0.623 231 A CB -0.781 18.109 19.000 -0.183 0.000 0.826 231 A HN 0.179 nan 8.150 nan 0.000 0.444 232 F N 0.445 120.471 119.950 0.128 0.000 2.126 232 F HA -0.048 4.482 4.527 0.005 0.000 0.299 232 F C 2.663 178.542 175.800 0.132 0.000 1.096 232 F CA 0.884 58.956 58.000 0.121 0.000 1.255 232 F CB -1.140 37.905 39.000 0.075 0.000 0.997 232 F HN 0.269 nan 8.300 nan 0.000 0.479 233 G N -0.788 108.215 108.800 0.339 0.000 2.432 233 G HA2 -0.106 3.857 3.960 0.004 0.000 0.219 233 G HA3 -0.106 3.857 3.960 0.004 0.000 0.219 233 G C 1.749 176.760 174.900 0.184 0.000 1.135 233 G CA 0.657 45.863 45.100 0.177 0.000 0.767 233 G HN 0.450 nan 8.290 nan 0.000 0.550 234 A N -0.487 122.576 122.820 0.404 0.000 2.235 234 A HA 0.469 4.791 4.320 0.004 0.000 0.208 234 A C 1.898 179.643 177.584 0.267 0.000 1.172 234 A CA 1.367 53.652 52.037 0.412 0.000 0.786 234 A CB -0.345 18.922 19.000 0.446 0.000 0.804 234 A HN 1.550 nan 8.150 nan 0.000 0.479 235 G N -2.426 106.534 108.800 0.267 0.000 2.168 235 G HA2 0.173 4.136 3.960 0.004 0.000 0.197 235 G HA3 0.173 4.136 3.960 0.004 0.000 0.197 235 G C 0.323 175.415 174.900 0.320 0.000 0.997 235 G CA 0.000 45.273 45.100 0.287 0.000 0.658 235 G HN 1.484 nan 8.290 nan 0.000 0.513 236 A N 0.558 123.545 122.820 0.279 0.000 2.492 236 A HA 0.525 4.847 4.320 0.004 0.000 0.254 236 A C 1.248 179.059 177.584 0.378 0.000 1.091 236 A CA 0.805 52.990 52.037 0.247 0.000 0.768 236 A CB 0.270 19.341 19.000 0.117 0.000 1.028 236 A HN 0.250 nan 8.150 nan 0.000 0.498 237 D N 1.351 121.945 120.400 0.323 0.000 2.149 237 D HA 0.014 4.657 4.640 0.004 0.000 0.201 237 D C -0.200 176.160 176.300 0.099 0.000 0.972 237 D CA 1.584 55.703 54.000 0.199 0.000 0.835 237 D CB 0.063 40.814 40.800 -0.081 0.000 0.966 237 D HN 0.574 nan 8.370 nan 0.000 0.476 238 F N -0.329 119.772 119.950 0.252 0.000 2.593 238 F HA 0.396 4.925 4.527 0.004 0.000 0.320 238 F C -0.203 175.588 175.800 -0.015 0.000 1.060 238 F CA -1.136 56.981 58.000 0.196 0.000 0.940 238 F CB 2.166 41.154 39.000 -0.019 0.000 1.268 238 F HN -0.436 nan 8.300 nan 0.000 0.475 239 V N 2.941 122.905 119.914 0.083 0.000 2.487 239 V HA 0.402 4.525 4.120 0.004 0.000 0.298 239 V C -0.458 175.649 176.094 0.022 0.000 1.028 239 V CA -0.742 61.492 62.300 -0.110 0.000 0.860 239 V CB 1.768 33.316 31.823 -0.458 0.000 0.991 239 V HN 0.796 nan 8.190 nan 0.000 0.427 240 M N 6.189 125.800 119.600 0.020 0.000 2.157 240 M HA 0.626 5.109 4.480 0.004 0.000 0.354 240 M C -1.676 174.644 176.300 0.034 0.000 1.170 240 M CA -0.346 54.974 55.300 0.035 0.000 1.060 240 M CB 0.947 33.561 32.600 0.023 0.000 1.615 240 M HN 0.558 nan 8.290 nan 0.000 0.460 241 L N 5.143 126.390 121.223 0.040 0.000 2.333 241 L HA 0.547 4.889 4.340 0.004 0.000 0.280 241 L C 0.634 177.532 176.870 0.047 0.000 1.004 241 L CA -0.553 54.307 54.840 0.034 0.000 0.820 241 L CB 1.617 43.682 42.059 0.011 0.000 1.247 241 L HN 0.996 nan 8.230 nan 0.000 0.416 242 G N 1.594 110.439 108.800 0.075 0.000 2.726 242 G HA2 0.062 4.024 3.960 0.004 0.000 0.221 242 G HA3 0.062 4.024 3.960 0.004 0.000 0.221 242 G C 1.270 176.111 174.900 -0.099 0.000 1.327 242 G CA 0.725 45.890 45.100 0.108 0.000 0.884 242 G HN 0.743 nan 8.290 nan 0.000 0.581 243 G N 0.974 109.736 108.800 -0.063 0.000 2.469 243 G HA2 -0.257 3.706 3.960 0.004 0.000 0.220 243 G HA3 -0.257 3.706 3.960 0.004 0.000 0.220 243 G C 1.881 176.621 174.900 -0.266 0.000 1.136 243 G CA 1.176 46.069 45.100 -0.345 0.000 0.759 243 G HN 0.376 nan 8.290 nan 0.000 0.562 244 M N -0.294 119.242 119.600 -0.106 0.000 2.358 244 M HA 0.136 4.618 4.480 0.004 0.000 0.264 244 M C 1.932 178.235 176.300 0.005 0.000 1.064 244 M CA 0.925 56.193 55.300 -0.053 0.000 1.093 244 M CB -0.048 32.536 32.600 -0.026 0.000 1.401 244 M HN 0.162 nan 8.290 nan 0.000 0.440 245 L N -1.209 119.989 121.223 -0.042 0.000 2.664 245 L HA 0.329 4.671 4.340 0.004 0.000 0.233 245 L C 1.085 178.007 176.870 0.086 0.000 1.113 245 L CA -0.719 54.151 54.840 0.050 0.000 0.896 245 L CB -0.223 41.819 42.059 -0.028 0.000 1.163 245 L HN 0.056 nan 8.230 nan 0.000 0.497 246 A N 0.070 122.742 122.820 -0.247 0.000 2.366 246 A HA 0.475 4.797 4.320 0.004 0.000 0.249 246 A C 1.398 178.808 177.584 -0.290 0.000 1.084 246 A CA 0.670 52.473 52.037 -0.390 0.000 0.794 246 A CB 0.010 18.292 19.000 -1.196 0.000 1.034 246 A HN 0.488 nan 8.150 nan 0.000 0.491 247 G N -0.108 108.583 108.800 -0.181 0.000 2.176 247 G HA2 -0.203 3.760 3.960 0.004 0.000 0.253 247 G HA3 -0.203 3.760 3.960 0.004 0.000 0.253 247 G C 0.108 174.802 174.900 -0.343 0.000 0.979 247 G CA 0.812 45.795 45.100 -0.196 0.000 0.641 247 G HN 1.152 nan 8.290 nan 0.000 0.530 248 H N -0.087 118.916 119.070 -0.111 0.000 2.499 248 H HA 0.639 5.198 4.556 0.005 0.000 0.352 248 H C 1.789 177.146 175.328 0.050 0.000 1.237 248 H CA 0.193 56.136 56.048 -0.177 0.000 1.343 248 H CB 1.097 30.787 29.762 -0.121 0.000 1.578 248 H HN 0.055 nan 8.280 nan 0.000 0.577 249 S N 0.452 116.284 115.700 0.220 0.000 2.374 249 S HA -0.214 4.258 4.470 0.004 0.000 0.227 249 S C 1.446 176.179 174.600 0.222 0.000 1.037 249 S CA 1.921 60.314 58.200 0.322 0.000 1.024 249 S CB -0.202 63.150 63.200 0.254 0.000 0.861 249 S HN 0.615 nan 8.310 nan 0.000 0.456 250 E N 1.273 121.575 120.200 0.171 0.000 2.435 250 E HA 0.150 4.503 4.350 0.004 0.000 0.195 250 E C 0.510 177.185 176.600 0.126 0.000 1.029 250 E CA -0.007 56.471 56.400 0.130 0.000 0.865 250 E CB 0.028 29.780 29.700 0.087 0.000 0.833 250 E HN 0.250 nan 8.360 nan 0.000 0.510 251 S N 0.506 116.293 115.700 0.145 0.000 2.579 251 S HA 0.397 4.870 4.470 0.004 0.000 0.275 251 S C 0.716 175.389 174.600 0.122 0.000 1.345 251 S CA -0.236 58.035 58.200 0.120 0.000 1.031 251 S CB 1.094 64.360 63.200 0.110 0.000 0.892 251 S HN 0.326 nan 8.310 nan 0.000 0.529 252 G N -0.021 108.838 108.800 0.097 0.000 2.535 252 G HA2 0.581 4.543 3.960 0.004 0.000 0.282 252 G HA3 0.581 4.543 3.960 0.004 0.000 0.282 252 G C 0.305 175.268 174.900 0.105 0.000 1.350 252 G CA -0.194 44.960 45.100 0.092 0.000 1.039 252 G HN 1.399 nan 8.290 nan 0.000 0.509 253 G N -1.449 107.423 108.800 0.121 0.000 3.019 253 G HA2 -0.051 3.912 3.960 0.004 0.000 0.686 253 G HA3 -0.051 3.912 3.960 0.004 0.000 0.686 253 G C -0.273 174.713 174.900 0.143 0.000 1.056 253 G CA 0.084 45.289 45.100 0.175 0.000 0.774 253 G HN 0.749 nan 8.290 nan 0.000 0.583 254 E N 0.733 121.010 120.200 0.128 0.000 2.384 254 E HA 0.238 4.590 4.350 0.004 0.000 0.266 254 E C 0.949 177.600 176.600 0.085 0.000 1.012 254 E CA -0.574 55.875 56.400 0.082 0.000 0.901 254 E CB 0.516 30.247 29.700 0.052 0.000 0.967 254 E HN 0.486 nan 8.360 nan 0.000 0.435 255 L N 6.480 127.731 121.223 0.046 0.000 2.418 255 L HA 0.215 4.557 4.340 0.004 0.000 0.274 255 L C -0.661 176.218 176.870 0.015 0.000 1.135 255 L CA 0.197 55.039 54.840 0.004 0.000 0.870 255 L CB 0.194 42.196 42.059 -0.096 0.000 1.154 255 L HN 0.589 nan 8.230 nan 0.000 0.462 256 I N 5.215 125.823 120.570 0.063 0.000 2.410 256 I HA 0.245 4.417 4.170 0.004 0.000 0.286 256 I C -0.365 175.826 176.117 0.123 0.000 1.009 256 I CA -0.498 60.853 61.300 0.085 0.000 1.111 256 I CB 1.754 39.814 38.000 0.100 0.000 1.262 256 I HN 0.535 nan 8.210 nan 0.000 0.443 257 E N 7.846 128.083 120.200 0.061 0.000 2.092 257 E HA 0.544 4.896 4.350 0.004 0.000 0.271 257 E C -0.718 175.930 176.600 0.081 0.000 0.919 257 E CA -0.771 55.665 56.400 0.059 0.000 0.760 257 E CB 1.399 31.095 29.700 -0.007 0.000 1.106 257 E HN 0.540 nan 8.360 nan 0.000 0.408 258 R N 1.744 122.330 120.500 0.144 0.000 2.604 258 R HA 0.276 4.619 4.340 0.004 0.000 0.270 258 R C -1.207 175.180 176.300 0.145 0.000 1.052 258 R CA -0.805 55.363 56.100 0.113 0.000 0.902 258 R CB 0.924 31.269 30.300 0.075 0.000 1.233 258 R HN 0.198 nan 8.270 nan 0.000 0.455 259 D N 1.719 122.169 120.400 0.084 0.000 2.708 259 D HA -0.186 4.456 4.640 0.004 0.000 0.236 259 D C 0.848 177.192 176.300 0.074 0.000 1.146 259 D CA 2.027 56.072 54.000 0.075 0.000 0.662 259 D CB -1.180 39.673 40.800 0.089 0.000 1.059 259 D HN 1.172 nan 8.370 nan 0.000 0.428 260 G N -0.436 108.396 108.800 0.053 0.000 2.212 260 G HA2 -0.376 3.586 3.960 0.004 0.000 0.267 260 G HA3 -0.376 3.586 3.960 0.004 0.000 0.267 260 G C 0.281 175.190 174.900 0.014 0.000 1.002 260 G CA 1.247 46.364 45.100 0.029 0.000 0.729 260 G HN 0.541 nan 8.290 nan 0.000 0.517 261 K N -0.764 119.655 120.400 0.031 0.000 2.400 261 K HA 0.612 4.935 4.320 0.004 0.000 0.246 261 K C -0.221 176.290 176.600 -0.148 0.000 0.995 261 K CA -0.972 55.260 56.287 -0.092 0.000 0.840 261 K CB 1.775 34.172 32.500 -0.171 0.000 1.293 261 K HN 0.087 nan 8.250 nan 0.000 0.445 262 K N 1.604 121.823 120.400 -0.302 0.000 2.221 262 K HA 0.432 4.755 4.320 0.004 0.000 0.258 262 K C -1.299 175.080 176.600 -0.367 0.000 0.944 262 K CA -0.659 55.496 56.287 -0.219 0.000 0.823 262 K CB 1.145 33.537 32.500 -0.179 0.000 1.113 262 K HN 0.412 nan 8.250 nan 0.000 0.431 263 Y N 0.423 120.753 120.300 0.051 0.000 2.553 263 Y HA 0.379 4.930 4.550 0.001 0.000 0.347 263 Y C -0.226 175.730 175.900 0.093 0.000 1.019 263 Y CA -1.159 56.993 58.100 0.085 0.000 1.032 263 Y CB 1.873 40.368 38.460 0.057 0.000 1.284 263 Y HN 0.157 nan 8.280 nan 0.000 0.466 264 K N 2.397 122.975 120.400 0.295 0.000 2.316 264 K HA 0.498 4.821 4.320 0.004 0.000 0.251 264 K C -1.059 175.676 176.600 0.225 0.000 0.934 264 K CA -0.825 55.600 56.287 0.229 0.000 0.802 264 K CB 2.553 35.185 32.500 0.220 0.000 1.171 264 K HN 0.613 nan 8.250 nan 0.000 0.426 265 L N 2.596 123.947 121.223 0.212 0.000 2.426 265 L HA 0.324 4.666 4.340 0.004 0.000 0.271 265 L C -0.106 176.961 176.870 0.328 0.000 1.169 265 L CA -0.088 54.904 54.840 0.254 0.000 0.836 265 L CB 0.145 42.356 42.059 0.254 0.000 1.112 265 L HN 0.517 nan 8.230 nan 0.000 0.465 266 F N 4.321 124.348 119.950 0.127 0.000 2.581 266 F HA 0.572 5.100 4.527 0.002 0.000 0.311 266 F C -1.225 174.615 175.800 0.067 0.000 1.113 266 F CA -0.720 57.272 58.000 -0.014 0.000 0.935 266 F CB 1.505 40.497 39.000 -0.014 0.000 1.232 266 F HN 0.380 nan 8.300 nan 0.000 0.445 267 Y N 2.817 122.780 120.300 -0.561 0.000 2.558 267 Y HA 0.705 5.257 4.550 0.003 0.000 0.333 267 Y C -0.327 175.299 175.900 -0.457 0.000 1.125 267 Y CA -1.669 56.173 58.100 -0.430 0.000 1.039 267 Y CB 0.538 38.880 38.460 -0.197 0.000 1.331 267 Y HN 0.807 nan 8.280 nan 0.000 0.456 268 G N 2.702 111.391 108.800 -0.184 0.000 2.491 268 G HA2 0.253 4.216 3.960 0.004 0.000 0.238 268 G HA3 0.253 4.216 3.960 0.004 0.000 0.238 268 G C 0.439 175.351 174.900 0.020 0.000 1.277 268 G CA -0.693 44.327 45.100 -0.133 0.000 0.851 268 G HN 0.735 nan 8.290 nan 0.000 0.573 269 M N 1.793 121.394 119.600 0.002 0.000 2.460 269 M HA -0.032 4.451 4.480 0.004 0.000 0.263 269 M C 2.251 178.597 176.300 0.076 0.000 1.071 269 M CA 0.968 56.315 55.300 0.078 0.000 1.096 269 M CB -0.602 32.034 32.600 0.059 0.000 1.408 269 M HN 0.640 nan 8.290 nan 0.000 0.463 270 S N -0.944 114.775 115.700 0.032 0.000 2.574 270 S HA 0.172 4.644 4.470 0.004 0.000 0.242 270 S C 0.576 175.179 174.600 0.005 0.000 0.982 270 S CA -0.466 57.745 58.200 0.019 0.000 0.977 270 S CB -0.389 62.810 63.200 -0.002 0.000 0.814 270 S HN 0.369 nan 8.310 nan 0.000 0.464 271 S N 0.884 116.593 115.700 0.015 0.000 2.603 271 S HA 0.338 4.810 4.470 0.004 0.000 0.268 271 S C 1.004 175.576 174.600 -0.046 0.000 1.317 271 S CA -0.569 57.622 58.200 -0.015 0.000 1.012 271 S CB 0.690 63.890 63.200 0.000 0.000 0.926 271 S HN 0.242 nan 8.310 nan 0.000 0.539 272 E N 0.884 121.043 120.200 -0.068 0.000 2.118 272 E HA -0.213 4.140 4.350 0.004 0.000 0.195 272 E C 1.739 178.250 176.600 -0.149 0.000 0.992 272 E CA 1.451 57.798 56.400 -0.089 0.000 0.804 272 E CB -0.426 29.225 29.700 -0.082 0.000 0.741 272 E HN 0.884 nan 8.360 nan 0.000 0.458 273 M N 0.410 119.884 119.600 -0.209 0.000 2.082 273 M HA -0.220 4.263 4.480 0.004 0.000 0.258 273 M C 2.153 178.181 176.300 -0.454 0.000 1.069 273 M CA 2.234 57.308 55.300 -0.377 0.000 1.102 273 M CB -0.068 32.202 32.600 -0.550 0.000 1.336 273 M HN 0.077 nan 8.290 nan 0.000 0.404 274 A N 0.364 122.992 122.820 -0.320 0.000 1.873 274 A HA -0.158 4.164 4.320 0.004 0.000 0.215 274 A C 2.100 179.627 177.584 -0.094 0.000 1.186 274 A CA 1.907 53.862 52.037 -0.137 0.000 0.616 274 A CB -0.714 18.394 19.000 0.179 0.000 0.823 274 A HN 0.659 nan 8.150 nan 0.000 0.442 275 M N -0.636 118.935 119.600 -0.048 0.000 2.080 275 M HA -0.180 4.303 4.480 0.004 0.000 0.260 275 M C 2.345 178.604 176.300 -0.068 0.000 1.068 275 M CA 2.044 57.336 55.300 -0.013 0.000 1.109 275 M CB -0.381 32.210 32.600 -0.015 0.000 1.342 275 M HN 0.462 nan 8.290 nan 0.000 0.405 276 K N 1.000 121.320 120.400 -0.133 0.000 2.063 276 K HA -0.228 4.095 4.320 0.004 0.000 0.208 276 K C 2.001 178.469 176.600 -0.220 0.000 1.048 276 K CA 1.623 57.818 56.287 -0.153 0.000 0.928 276 K CB -0.165 32.234 32.500 -0.169 0.000 0.713 276 K HN 0.209 nan 8.250 nan 0.000 0.442 277 K N -0.687 119.488 120.400 -0.376 0.000 2.097 277 K HA -0.128 4.195 4.320 0.004 0.000 0.206 277 K C 0.236 176.459 176.600 -0.629 0.000 1.049 277 K CA 1.153 57.080 56.287 -0.600 0.000 0.933 277 K CB 0.009 31.931 32.500 -0.963 0.000 0.717 277 K HN 0.103 nan 8.250 nan 0.000 0.442 288 S N 0.633 116.319 115.700 -0.024 0.000 2.545 288 S HA 0.468 4.940 4.470 0.004 0.000 0.275 288 S C 0.511 175.097 174.600 -0.023 0.000 1.299 288 S CA 0.050 58.236 58.200 -0.024 0.000 1.048 288 S CB 0.637 63.820 63.200 -0.029 0.000 0.938 288 S HN 0.584 nan 8.310 nan 0.000 0.496 289 E N 2.270 122.457 120.200 -0.022 0.000 2.887 289 E HA 0.302 4.654 4.350 0.004 0.000 0.206 289 E C 0.109 176.695 176.600 -0.025 0.000 0.983 289 E CA -0.378 56.008 56.400 -0.023 0.000 1.141 289 E CB 0.882 30.568 29.700 -0.023 0.000 1.061 289 E HN 0.697 nan 8.360 nan 0.000 0.468 290 G N 1.263 110.047 108.800 -0.026 0.000 2.690 290 G HA2 0.495 4.457 3.960 0.004 0.000 0.291 290 G HA3 0.495 4.457 3.960 0.004 0.000 0.291 290 G C -1.183 173.696 174.900 -0.035 0.000 1.403 290 G CA -0.709 44.371 45.100 -0.034 0.000 0.864 290 G HN 0.038 nan 8.290 nan 0.000 0.480 291 K N -1.144 119.229 120.400 -0.045 0.000 2.378 291 K HA 0.830 5.153 4.320 0.004 0.000 0.244 291 K C -1.105 175.475 176.600 -0.033 0.000 1.039 291 K CA -0.774 55.490 56.287 -0.037 0.000 0.863 291 K CB 2.058 34.541 32.500 -0.029 0.000 1.326 291 K HN 0.332 nan 8.250 nan 0.000 0.460 292 T N 1.127 115.673 114.554 -0.015 0.000 2.823 292 T HA 0.488 4.840 4.350 0.004 0.000 0.279 292 T C -0.618 174.099 174.700 0.029 0.000 0.998 292 T CA -0.694 61.418 62.100 0.021 0.000 0.994 292 T CB 1.302 70.166 68.868 -0.005 0.000 0.960 292 T HN 0.529 nan 8.240 nan 0.000 0.448 293 V N 0.542 120.501 119.914 0.075 0.000 3.102 293 V HA 0.726 4.848 4.120 0.004 0.000 0.312 293 V C -0.884 175.290 176.094 0.133 0.000 1.135 293 V CA -1.188 61.170 62.300 0.097 0.000 1.022 293 V CB 2.218 34.123 31.823 0.137 0.000 1.056 293 V HN 0.815 nan 8.190 nan 0.000 0.436 294 E N 0.950 121.209 120.200 0.098 0.000 2.145 294 E HA 0.604 4.956 4.350 0.004 0.000 0.270 294 E C -1.421 175.311 176.600 0.220 0.000 0.906 294 E CA -0.665 55.813 56.400 0.129 0.000 0.761 294 E CB 2.345 32.019 29.700 -0.044 0.000 1.116 294 E HN 0.600 nan 8.360 nan 0.000 0.408 295 V N 5.286 125.351 119.914 0.250 0.000 2.394 295 V HA 0.234 4.356 4.120 0.004 0.000 0.282 295 V C -2.161 174.057 176.094 0.208 0.000 1.031 295 V CA -2.230 60.181 62.300 0.185 0.000 0.881 295 V CB 1.138 33.007 31.823 0.076 0.000 0.982 295 V HN 0.564 nan 8.190 nan 0.000 0.451 296 P HA -0.036 nan 4.420 nan 0.000 0.264 296 P C -0.418 176.863 177.300 -0.032 0.000 1.183 296 P CA -0.022 63.047 63.100 -0.052 0.000 0.763 296 P CB 0.200 31.851 31.700 -0.083 0.000 0.807 297 F N 3.742 123.580 119.950 -0.185 0.000 2.572 297 F HA 0.030 4.558 4.527 0.002 0.000 0.370 297 F C 1.278 176.987 175.800 -0.152 0.000 1.103 297 F CA 0.505 58.420 58.000 -0.141 0.000 1.286 297 F CB 0.528 39.460 39.000 -0.113 0.000 1.105 297 F HN 0.269 nan 8.300 nan 0.000 0.583 298 K N 4.167 124.031 120.400 -0.894 0.000 2.355 298 K HA 0.345 4.667 4.320 0.004 0.000 0.198 298 K C 0.946 177.148 176.600 -0.664 0.000 1.039 298 K CA 0.329 56.205 56.287 -0.685 0.000 1.075 298 K CB 0.173 32.200 32.500 -0.787 0.000 0.870 298 K HN 0.995 nan 8.250 nan 0.000 0.540 299 G N 2.024 110.081 108.800 -1.237 0.000 2.553 299 G HA2 -0.229 3.733 3.960 0.004 0.000 0.242 299 G HA3 -0.229 3.733 3.960 0.004 0.000 0.242 299 G C -1.170 173.622 174.900 -0.181 0.000 1.277 299 G CA -0.491 44.273 45.100 -0.560 0.000 0.910 299 G HN 0.207 nan 8.290 nan 0.000 0.576 300 D N 0.103 120.499 120.400 -0.007 0.000 2.351 300 D HA 0.313 4.955 4.640 0.004 0.000 0.251 300 D C 1.465 177.787 176.300 0.037 0.000 1.137 300 D CA 0.208 54.241 54.000 0.055 0.000 0.879 300 D CB 1.672 42.510 40.800 0.064 0.000 1.181 300 D HN 0.510 nan 8.370 nan 0.000 0.448 301 V N 2.958 122.813 119.914 -0.098 0.000 2.594 301 V HA -0.234 3.888 4.120 0.004 0.000 0.253 301 V C 2.143 178.075 176.094 -0.268 0.000 1.069 301 V CA 2.250 64.273 62.300 -0.462 0.000 1.082 301 V CB -0.293 31.202 31.823 -0.547 0.000 0.680 301 V HN 0.683 nan 8.190 nan 0.000 0.469 302 E N -0.138 120.013 120.200 -0.082 0.000 2.113 302 E HA -0.420 3.932 4.350 0.004 0.000 0.210 302 E C 2.087 178.649 176.600 -0.065 0.000 1.040 302 E CA 2.522 58.910 56.400 -0.021 0.000 0.847 302 E CB -0.504 29.309 29.700 0.187 0.000 0.755 302 E HN 0.877 nan 8.360 nan 0.000 0.459 303 H N -0.584 118.446 119.070 -0.067 0.000 2.387 303 H HA -0.053 4.506 4.556 0.003 0.000 0.299 303 H C 1.983 177.258 175.328 -0.089 0.000 1.090 303 H CA 2.318 58.337 56.048 -0.049 0.000 1.332 303 H CB -0.301 29.451 29.762 -0.015 0.000 1.386 303 H HN 0.167 nan 8.280 nan 0.000 0.516 304 T N 1.094 115.605 114.554 -0.071 0.000 2.746 304 T HA -0.107 4.246 4.350 0.004 0.000 0.267 304 T C 1.954 176.509 174.700 -0.242 0.000 1.039 304 T CA 1.262 63.285 62.100 -0.128 0.000 1.142 304 T CB -0.126 68.722 68.868 -0.034 0.000 0.866 304 T HN 0.210 nan 8.240 nan 0.000 0.444 305 I N 1.694 122.050 120.570 -0.357 0.000 2.163 305 I HA -0.137 4.035 4.170 0.004 0.000 0.243 305 I C 2.447 178.313 176.117 -0.419 0.000 1.085 305 I CA 1.442 62.461 61.300 -0.469 0.000 1.347 305 I CB -1.119 36.371 38.000 -0.850 0.000 1.044 305 I HN 0.260 nan 8.210 nan 0.000 0.408 306 R N 0.323 120.582 120.500 -0.402 0.000 2.081 306 R HA -0.207 4.135 4.340 0.004 0.000 0.235 306 R C 2.006 178.195 176.300 -0.185 0.000 1.131 306 R CA 1.723 57.690 56.100 -0.221 0.000 0.960 306 R CB -0.465 29.762 30.300 -0.123 0.000 0.856 306 R HN 0.346 nan 8.270 nan 0.000 0.436 307 D N 0.775 121.024 120.400 -0.251 0.000 2.097 307 D HA -0.128 4.515 4.640 0.004 0.000 0.195 307 D C 1.769 178.003 176.300 -0.110 0.000 0.989 307 D CA 1.174 55.060 54.000 -0.189 0.000 0.827 307 D CB 0.011 40.682 40.800 -0.215 0.000 0.966 307 D HN 0.126 nan 8.370 nan 0.000 0.456 308 I N 0.014 120.515 120.570 -0.115 0.000 2.127 308 I HA -0.265 3.908 4.170 0.004 0.000 0.241 308 I C 2.422 178.521 176.117 -0.030 0.000 1.075 308 I CA 0.840 62.102 61.300 -0.063 0.000 1.334 308 I CB -0.291 37.670 38.000 -0.065 0.000 1.040 308 I HN 0.109 nan 8.210 nan 0.000 0.405 309 L N 0.299 121.493 121.223 -0.047 0.000 2.093 309 L HA -0.090 4.252 4.340 0.004 0.000 0.208 309 L C 2.737 179.606 176.870 -0.003 0.000 1.085 309 L CA 1.409 56.244 54.840 -0.007 0.000 0.755 309 L CB -1.313 40.746 42.059 0.000 0.000 0.904 309 L HN 0.337 nan 8.230 nan 0.000 0.435 310 G N 0.130 108.917 108.800 -0.021 0.000 2.440 310 G HA2 -0.224 3.738 3.960 0.004 0.000 0.218 310 G HA3 -0.224 3.738 3.960 0.004 0.000 0.218 310 G C 1.577 176.478 174.900 0.002 0.000 1.154 310 G CA 0.866 45.958 45.100 -0.014 0.000 0.767 310 G HN 0.488 nan 8.290 nan 0.000 0.552 311 G N 0.851 109.654 108.800 0.006 0.000 2.402 311 G HA2 -0.100 3.863 3.960 0.004 0.000 0.216 311 G HA3 -0.100 3.863 3.960 0.004 0.000 0.216 311 G C 1.777 176.710 174.900 0.055 0.000 1.162 311 G CA 0.731 45.851 45.100 0.032 0.000 0.777 311 G HN 0.442 nan 8.290 nan 0.000 0.539 312 I N 0.139 120.741 120.570 0.053 0.000 2.315 312 I HA -0.126 4.047 4.170 0.004 0.000 0.248 312 I C 3.001 179.144 176.117 0.043 0.000 1.117 312 I CA 0.714 62.057 61.300 0.073 0.000 1.404 312 I CB -0.193 37.865 38.000 0.097 0.000 1.071 312 I HN 0.067 nan 8.210 nan 0.000 0.419 313 R N 0.101 120.613 120.500 0.019 0.000 2.091 313 R HA -0.186 4.157 4.340 0.004 0.000 0.238 313 R C 2.551 178.850 176.300 -0.002 0.000 1.136 313 R CA 1.834 57.933 56.100 -0.003 0.000 0.959 313 R CB -0.545 29.747 30.300 -0.012 0.000 0.856 313 R HN 0.288 nan 8.270 nan 0.000 0.437 314 S N -0.168 115.541 115.700 0.016 0.000 2.383 314 S HA -0.117 4.356 4.470 0.004 0.000 0.227 314 S C 1.746 176.425 174.600 0.132 0.000 1.026 314 S CA 1.727 59.932 58.200 0.009 0.000 0.981 314 S CB -0.164 63.059 63.200 0.040 0.000 0.818 314 S HN 0.336 nan 8.310 nan 0.000 0.472 315 T N 1.483 116.144 114.554 0.179 0.000 2.635 315 T HA -0.189 4.163 4.350 0.004 0.000 0.267 315 T C 1.978 176.762 174.700 0.140 0.000 1.040 315 T CA 1.715 63.936 62.100 0.201 0.000 1.156 315 T CB -1.143 67.805 68.868 0.134 0.000 0.863 315 T HN 0.548 nan 8.240 nan 0.000 0.430 316 C N 1.526 120.864 119.300 0.064 0.000 2.401 316 C HA -0.119 4.344 4.460 0.004 0.000 0.276 316 C C 3.130 178.126 174.990 0.011 0.000 1.233 316 C CA 1.290 60.321 59.018 0.022 0.000 1.753 316 C CB -1.588 26.143 27.740 -0.014 0.000 2.029 316 C HN 0.624 nan 8.230 nan 0.000 0.478 317 T N -0.299 114.243 114.554 -0.020 0.000 2.708 317 T HA -0.165 4.188 4.350 0.004 0.000 0.266 317 T C 1.504 176.167 174.700 -0.062 0.000 1.037 317 T CA 1.672 63.723 62.100 -0.082 0.000 1.146 317 T CB -0.434 68.331 68.868 -0.171 0.000 0.865 317 T HN 0.541 nan 8.240 nan 0.000 0.435 318 Y N 1.149 121.447 120.300 -0.004 0.000 2.274 318 Y HA -0.073 4.480 4.550 0.005 0.000 0.290 318 Y C 2.490 178.387 175.900 -0.005 0.000 1.145 318 Y CA 0.685 58.785 58.100 -0.001 0.000 1.203 318 Y CB -0.439 38.024 38.460 0.006 0.000 0.984 318 Y HN 0.186 nan 8.280 nan 0.000 0.533 319 V N -3.749 116.249 119.914 0.140 0.000 3.647 319 V HA 0.502 4.624 4.120 0.004 0.000 0.279 319 V C 1.481 177.593 176.094 0.030 0.000 1.314 319 V CA 0.618 62.959 62.300 0.068 0.000 1.125 319 V CB -0.129 31.715 31.823 0.036 0.000 0.907 319 V HN 0.424 nan 8.190 nan 0.000 0.434 320 G N 0.150 108.962 108.800 0.021 0.000 2.132 320 G HA2 -0.071 3.891 3.960 0.004 0.000 0.234 320 G HA3 -0.071 3.891 3.960 0.004 0.000 0.234 320 G C 0.292 175.185 174.900 -0.011 0.000 0.989 320 G CA 0.151 45.251 45.100 -0.000 0.000 0.676 320 G HN 1.738 nan 8.290 nan 0.000 0.522 321 A N 0.078 122.891 122.820 -0.012 0.000 2.310 321 A HA 0.826 5.149 4.320 0.004 0.000 0.300 321 A C 1.430 178.993 177.584 -0.034 0.000 1.269 321 A CA 0.985 53.007 52.037 -0.024 0.000 0.909 321 A CB 0.730 19.715 19.000 -0.026 0.000 1.144 321 A HN 1.710 nan 8.150 nan 0.000 0.540 322 A N 3.107 125.905 122.820 -0.038 0.000 2.119 322 A HA 0.139 4.462 4.320 0.004 0.000 0.216 322 A C 0.993 178.545 177.584 -0.053 0.000 1.152 322 A CA 1.028 53.040 52.037 -0.042 0.000 0.708 322 A CB 0.037 19.014 19.000 -0.039 0.000 0.805 322 A HN 0.688 nan 8.150 nan 0.000 0.460 323 K N -1.418 118.944 120.400 -0.062 0.000 2.502 323 K HA 0.362 4.685 4.320 0.004 0.000 0.257 323 K C -0.083 176.457 176.600 -0.101 0.000 0.938 323 K CA -0.819 55.419 56.287 -0.083 0.000 0.819 323 K CB 1.750 34.199 32.500 -0.084 0.000 1.333 323 K HN -0.002 nan 8.250 nan 0.000 0.434 324 L N 3.124 124.261 121.223 -0.145 0.000 2.127 324 L HA -0.153 4.190 4.340 0.004 0.000 0.211 324 L C 2.237 179.005 176.870 -0.169 0.000 1.089 324 L CA 2.002 56.720 54.840 -0.204 0.000 0.757 324 L CB -0.476 41.384 42.059 -0.332 0.000 0.899 324 L HN 0.740 nan 8.230 nan 0.000 0.434 325 K N -0.841 119.473 120.400 -0.143 0.000 2.160 325 K HA -0.211 4.111 4.320 0.004 0.000 0.206 325 K C 1.554 178.123 176.600 -0.052 0.000 1.047 325 K CA 1.618 57.851 56.287 -0.090 0.000 0.930 325 K CB -0.055 32.387 32.500 -0.097 0.000 0.720 325 K HN 0.347 nan 8.250 nan 0.000 0.450 326 E N 0.572 120.738 120.200 -0.056 0.000 2.478 326 E HA -0.070 4.282 4.350 0.004 0.000 0.194 326 E C 1.668 178.253 176.600 -0.026 0.000 1.045 326 E CA 0.136 56.514 56.400 -0.036 0.000 0.868 326 E CB 0.086 29.764 29.700 -0.037 0.000 0.885 326 E HN 0.263 nan 8.360 nan 0.000 0.505 327 L N 1.362 122.568 121.223 -0.029 0.000 2.027 327 L HA -0.158 4.184 4.340 0.004 0.000 0.206 327 L C 2.252 179.122 176.870 0.000 0.000 1.074 327 L CA 2.112 56.945 54.840 -0.011 0.000 0.745 327 L CB -0.807 41.250 42.059 -0.003 0.000 0.898 327 L HN 0.054 nan 8.230 nan 0.000 0.433 328 S N -1.006 114.713 115.700 0.032 0.000 2.402 328 S HA -0.202 4.270 4.470 0.004 0.000 0.229 328 S C 2.133 176.732 174.600 -0.002 0.000 1.021 328 S CA 0.889 59.111 58.200 0.037 0.000 0.974 328 S CB -0.662 62.603 63.200 0.108 0.000 0.800 328 S HN 0.467 nan 8.310 nan 0.000 0.484 329 R N 1.322 121.823 120.500 0.002 0.000 2.091 329 R HA 0.057 4.399 4.340 0.004 0.000 0.238 329 R C 2.096 178.381 176.300 -0.025 0.000 1.136 329 R CA 1.620 57.717 56.100 -0.007 0.000 0.959 329 R CB -0.189 30.107 30.300 -0.006 0.000 0.856 329 R HN 0.446 nan 8.270 nan 0.000 0.437 330 R N -0.279 120.201 120.500 -0.033 0.000 2.388 330 R HA 0.118 4.461 4.340 0.004 0.000 0.247 330 R C -0.191 176.065 176.300 -0.073 0.000 0.931 330 R CA 0.050 56.126 56.100 -0.039 0.000 1.082 330 R CB 0.810 31.096 30.300 -0.024 0.000 1.135 330 R HN -0.029 nan 8.270 nan 0.000 0.525 331 T N 1.512 115.990 114.554 -0.125 0.000 2.749 331 T HA 0.163 4.515 4.350 0.004 0.000 0.295 331 T C -0.030 174.496 174.700 -0.288 0.000 0.936 331 T CA 0.294 62.239 62.100 -0.259 0.000 1.060 331 T CB 1.467 70.090 68.868 -0.409 0.000 0.904 331 T HN -0.055 nan 8.240 nan 0.000 0.500 332 T N 4.776 119.188 114.554 -0.237 0.000 2.791 332 T HA 0.450 4.803 4.350 0.004 0.000 0.288 332 T C -0.370 174.260 174.700 -0.116 0.000 0.999 332 T CA -0.513 61.495 62.100 -0.155 0.000 0.952 332 T CB 0.137 68.977 68.868 -0.046 0.000 0.938 332 T HN 0.275 nan 8.240 nan 0.000 0.444 333 F N 3.376 123.350 119.950 0.040 0.000 2.412 333 F HA 0.413 4.943 4.527 0.005 0.000 0.348 333 F C 0.577 176.393 175.800 0.027 0.000 1.102 333 F CA -1.438 56.585 58.000 0.039 0.000 1.196 333 F CB 0.518 39.547 39.000 0.049 0.000 1.144 333 F HN 0.294 nan 8.300 nan 0.000 0.541 334 I N 3.470 124.189 120.570 0.247 0.000 2.339 334 I HA 0.277 4.449 4.170 0.004 0.000 0.290 334 I C 0.155 176.331 176.117 0.097 0.000 0.994 334 I CA -0.972 60.407 61.300 0.131 0.000 1.191 334 I CB 1.128 39.179 38.000 0.085 0.000 1.343 334 I HN 0.423 nan 8.210 nan 0.000 0.458 335 R N 6.028 126.567 120.500 0.064 0.000 2.449 335 R HA 0.388 4.731 4.340 0.004 0.000 0.296 335 R C -0.637 175.674 176.300 0.019 0.000 1.047 335 R CA 0.024 56.140 56.100 0.026 0.000 1.018 335 R CB 0.237 30.547 30.300 0.017 0.000 0.962 335 R HN 0.558 nan 8.270 nan 0.000 0.428 336 V N 0.000 119.919 119.914 0.008 0.000 2.409 336 V HA 0.000 4.122 4.120 0.004 0.000 0.244 336 V CA 0.000 62.304 62.300 0.007 0.000 1.235 336 V CB 0.000 31.829 31.823 0.010 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556