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 2zoo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKTEQAILTP PPMVPPAINR DHSAKVVINL ETREQVGRIA DGVEYVFWSF DATA SEQUENCE GETVPGSFIR VREGDEIEFN LSNHPSSKMP HNIDLHAVTG PGGGAESSFT DATA SEQUENCE APGHTSTFNF KALNPGLYIY HCATAPVGMH IANGMYGLIL VEPKEGLAPV DATA SEQUENCE DREYYLVQGD FYTKGEFGEA GLQPFDMAKA IDEDADYVVF NGSVGSTTDE DATA SEQUENCE NSLTAKVGET VRLYIGNGGP NLVSSFHVIG EIFDTVYVEG GSLKNHNVQT DATA SEQUENCE TLIPAGGAAI VEFKVEVPGT FILVDHSIFR AFNKGALAML KVEGPDDHSI DATA SEQUENCE FTGKTAENVY LPEGSAIQSL DNTFTKITAN NKDEQIRFGQ RVYEANCMAC DATA SEQUENCE HQANGEGIPG AFPPLAKSDY LNNNPLLGVN AIIKGLSGPI KVNNVNYNGV DATA SEQUENCE MPAMNLNDED IANVITFVLN NWDNAGGKVS AEQVAKQR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 5 K N 0.735 121.138 120.400 0.005 0.000 2.295 5 K HA 0.615 4.929 4.320 -0.009 0.000 0.270 5 K C 0.239 176.832 176.600 -0.011 0.000 1.011 5 K CA -0.312 55.975 56.287 -0.000 0.000 0.953 5 K CB 0.823 33.334 32.500 0.018 0.000 0.956 5 K HN 0.652 nan 8.250 nan 0.000 0.477 6 T N -0.322 114.218 114.554 -0.025 0.000 2.837 6 T HA 0.292 4.637 4.350 -0.009 0.000 0.285 6 T C -0.390 174.285 174.700 -0.042 0.000 0.984 6 T CA -0.881 61.194 62.100 -0.041 0.000 1.049 6 T CB 0.868 69.707 68.868 -0.050 0.000 0.947 6 T HN 0.675 nan 8.240 nan 0.000 0.472 7 E N 2.205 122.371 120.200 -0.056 0.000 2.336 7 E HA 0.491 4.836 4.350 -0.009 0.000 0.267 7 E C -1.082 175.473 176.600 -0.075 0.000 0.906 7 E CA -1.244 55.122 56.400 -0.057 0.000 0.781 7 E CB 1.408 31.077 29.700 -0.052 0.000 1.261 7 E HN 0.399 nan 8.360 nan 0.000 0.436 8 Q N 0.952 120.710 119.800 -0.069 0.000 2.279 8 Q HA 0.450 4.784 4.340 -0.009 0.000 0.256 8 Q C -0.866 175.085 176.000 -0.081 0.000 0.937 8 Q CA -0.159 55.596 55.803 -0.080 0.000 0.933 8 Q CB 1.602 30.301 28.738 -0.065 0.000 1.189 8 Q HN 0.626 nan 8.270 nan 0.000 0.417 9 A N 4.322 127.081 122.820 -0.103 0.000 2.488 9 A HA 0.295 4.610 4.320 -0.009 0.000 0.249 9 A C -0.374 177.170 177.584 -0.067 0.000 1.083 9 A CA -0.189 51.793 52.037 -0.091 0.000 0.768 9 A CB -0.064 18.866 19.000 -0.118 0.000 1.017 9 A HN 0.809 nan 8.150 nan 0.000 0.496 10 I N 3.474 124.017 120.570 -0.044 0.000 2.322 10 I HA 0.167 4.332 4.170 -0.009 0.000 0.292 10 I C -0.279 175.836 176.117 -0.002 0.000 1.060 10 I CA 0.246 61.531 61.300 -0.025 0.000 1.309 10 I CB 0.418 38.404 38.000 -0.023 0.000 1.415 10 I HN 0.460 nan 8.210 nan 0.000 0.492 11 L N 6.456 127.683 121.223 0.008 0.000 2.307 11 L HA 0.552 4.887 4.340 -0.009 0.000 0.282 11 L C 0.336 177.253 176.870 0.078 0.000 1.051 11 L CA -0.556 54.313 54.840 0.050 0.000 0.804 11 L CB 1.501 43.583 42.059 0.040 0.000 1.197 11 L HN 0.573 nan 8.230 nan 0.000 0.431 12 T N 0.008 114.637 114.554 0.125 0.000 2.856 12 T HA 0.602 4.947 4.350 -0.009 0.000 0.283 12 T C -2.690 172.143 174.700 0.222 0.000 1.008 12 T CA -2.178 59.998 62.100 0.126 0.000 0.997 12 T CB 2.055 70.960 68.868 0.062 0.000 0.992 12 T HN 0.299 nan 8.240 nan 0.000 0.454 13 P HA 0.348 nan 4.420 nan 0.000 0.277 13 P C -2.682 174.780 177.300 0.271 0.000 1.240 13 P CA -1.908 61.326 63.100 0.224 0.000 0.798 13 P CB -0.108 31.671 31.700 0.132 0.000 0.979 14 P HA 0.093 nan 4.420 nan 0.000 0.269 14 P C -1.896 175.460 177.300 0.094 0.000 1.209 14 P CA -1.188 61.988 63.100 0.127 0.000 0.776 14 P CB -0.628 30.935 31.700 -0.228 0.000 0.876 15 P HA 0.165 nan 4.420 nan 0.000 0.254 15 P C -0.017 177.478 177.300 0.324 0.000 1.494 15 P CA 0.273 63.489 63.100 0.193 0.000 0.961 15 P CB 0.207 31.981 31.700 0.123 0.000 1.493 16 M N 0.095 119.842 119.600 0.246 0.000 2.288 16 M HA 0.297 4.772 4.480 -0.009 0.000 0.334 16 M C 0.106 176.381 176.300 -0.042 0.000 1.150 16 M CA -0.911 54.460 55.300 0.118 0.000 1.118 16 M CB 1.361 34.010 32.600 0.080 0.000 1.501 16 M HN -0.295 nan 8.290 nan 0.000 0.462 17 V N 2.881 122.649 119.914 -0.243 0.000 2.604 17 V HA 0.465 4.579 4.120 -0.009 0.000 0.305 17 V C -2.186 173.701 176.094 -0.345 0.000 1.043 17 V CA -1.658 60.280 62.300 -0.603 0.000 0.888 17 V CB 2.142 33.540 31.823 -0.709 0.000 0.995 17 V HN 0.683 nan 8.190 nan 0.000 0.429 18 P HA 0.216 nan 4.420 nan 0.000 0.270 18 P C -2.570 174.647 177.300 -0.137 0.000 1.223 18 P CA -0.926 62.097 63.100 -0.127 0.000 0.785 18 P CB -0.246 31.431 31.700 -0.039 0.000 0.923 19 P HA 0.051 nan 4.420 nan 0.000 0.270 19 P C -0.531 176.727 177.300 -0.069 0.000 1.223 19 P CA -0.090 62.962 63.100 -0.080 0.000 0.785 19 P CB 0.219 31.883 31.700 -0.059 0.000 0.923 20 A N 3.115 125.899 122.820 -0.060 0.000 2.561 20 A HA 0.094 4.409 4.320 -0.009 0.000 0.234 20 A C 0.808 178.364 177.584 -0.046 0.000 1.055 20 A CA -0.139 51.871 52.037 -0.045 0.000 0.756 20 A CB -0.632 18.347 19.000 -0.035 0.000 0.986 20 A HN 0.414 nan 8.150 nan 0.000 0.505 21 I N 2.020 122.562 120.570 -0.046 0.000 2.683 21 I HA -0.060 4.105 4.170 -0.009 0.000 0.286 21 I C 0.763 176.841 176.117 -0.066 0.000 1.175 21 I CA 0.576 61.840 61.300 -0.060 0.000 1.429 21 I CB -0.110 37.850 38.000 -0.067 0.000 1.371 21 I HN 0.725 nan 8.210 nan 0.000 0.569 22 N N 6.663 125.319 118.700 -0.075 0.000 2.761 22 N HA 0.245 4.980 4.740 -0.009 0.000 0.317 22 N C -0.716 174.735 175.510 -0.098 0.000 1.546 22 N CA -0.205 52.804 53.050 -0.067 0.000 1.015 22 N CB 0.084 38.543 38.487 -0.047 0.000 1.343 22 N HN 0.502 nan 8.380 nan 0.000 0.504 23 R N -0.316 120.092 120.500 -0.153 0.000 2.548 23 R HA 0.197 4.532 4.340 -0.009 0.000 0.280 23 R C -0.376 175.771 176.300 -0.255 0.000 1.061 23 R CA -0.573 55.338 56.100 -0.316 0.000 0.915 23 R CB 1.285 31.287 30.300 -0.497 0.000 1.210 23 R HN 0.260 nan 8.270 nan 0.000 0.442 24 D N 2.569 122.861 120.400 -0.180 0.000 2.319 24 D HA -0.013 4.621 4.640 -0.009 0.000 0.230 24 D C -0.041 176.278 176.300 0.031 0.000 1.094 24 D CA 0.364 54.352 54.000 -0.021 0.000 0.856 24 D CB 0.298 41.150 40.800 0.087 0.000 0.915 24 D HN 0.600 nan 8.370 nan 0.000 0.517 25 H N -2.750 116.312 119.070 -0.013 0.000 2.981 25 H HA 0.358 4.909 4.556 -0.008 0.000 0.327 25 H C -1.119 174.197 175.328 -0.021 0.000 1.342 25 H CA -0.827 55.212 56.048 -0.015 0.000 1.123 25 H CB 0.620 30.372 29.762 -0.016 0.000 1.851 25 H HN -0.248 nan 8.280 nan 0.000 0.531 26 S N -0.298 115.472 115.700 0.118 0.000 2.592 26 S HA 0.635 5.100 4.470 -0.009 0.000 0.271 26 S C 0.105 174.755 174.600 0.084 0.000 1.326 26 S CA 0.104 58.330 58.200 0.044 0.000 1.024 26 S CB 0.946 64.163 63.200 0.028 0.000 0.921 26 S HN 0.793 nan 8.310 nan 0.000 0.527 27 A N 1.615 124.434 122.820 -0.002 0.000 2.532 27 A HA 0.754 5.069 4.320 -0.009 0.000 0.290 27 A C -0.925 176.628 177.584 -0.051 0.000 1.143 27 A CA -0.930 51.104 52.037 -0.006 0.000 0.728 27 A CB 1.093 20.078 19.000 -0.026 0.000 1.317 27 A HN 0.618 nan 8.150 nan 0.000 0.414 28 K N 0.789 121.156 120.400 -0.056 0.000 2.262 28 K HA 0.529 4.844 4.320 -0.009 0.000 0.282 28 K C -1.360 175.177 176.600 -0.106 0.000 1.066 28 K CA 0.039 56.272 56.287 -0.089 0.000 0.901 28 K CB 0.682 33.137 32.500 -0.075 0.000 1.089 28 K HN 0.380 nan 8.250 nan 0.000 0.476 29 V N 5.484 125.311 119.914 -0.145 0.000 2.398 29 V HA 0.339 4.453 4.120 -0.009 0.000 0.286 29 V C -0.543 175.442 176.094 -0.182 0.000 1.026 29 V CA -1.004 61.205 62.300 -0.151 0.000 0.868 29 V CB 1.577 33.306 31.823 -0.157 0.000 0.982 29 V HN 0.562 nan 8.190 nan 0.000 0.443 30 V N 6.818 126.634 119.914 -0.164 0.000 2.370 30 V HA 0.480 4.594 4.120 -0.009 0.000 0.279 30 V C -0.081 175.874 176.094 -0.232 0.000 1.029 30 V CA -0.290 61.896 62.300 -0.190 0.000 0.870 30 V CB 1.461 33.197 31.823 -0.145 0.000 0.984 30 V HN 0.666 nan 8.190 nan 0.000 0.451 31 I N 5.268 125.632 120.570 -0.343 0.000 2.378 31 I HA 0.455 4.619 4.170 -0.009 0.000 0.291 31 I C -0.197 175.612 176.117 -0.513 0.000 0.992 31 I CA -0.359 60.662 61.300 -0.466 0.000 1.154 31 I CB 1.475 39.046 38.000 -0.716 0.000 1.315 31 I HN 0.529 nan 8.210 nan 0.000 0.448 32 N N 7.989 126.473 118.700 -0.360 0.000 2.483 32 N HA 0.509 5.244 4.740 -0.009 0.000 0.267 32 N C -1.291 174.081 175.510 -0.229 0.000 0.998 32 N CA -0.380 52.503 53.050 -0.279 0.000 0.918 32 N CB 2.613 41.002 38.487 -0.164 0.000 1.215 32 N HN 0.429 nan 8.380 nan 0.000 0.500 33 L N 1.417 122.505 121.223 -0.225 0.000 2.381 33 L HA 0.479 4.814 4.340 -0.009 0.000 0.268 33 L C -0.332 176.544 176.870 0.010 0.000 0.997 33 L CA -0.569 54.228 54.840 -0.072 0.000 0.818 33 L CB 2.334 44.370 42.059 -0.039 0.000 1.310 33 L HN 0.359 nan 8.230 nan 0.000 0.416 34 E N 1.037 121.255 120.200 0.031 0.000 2.244 34 E HA 0.448 4.793 4.350 -0.009 0.000 0.266 34 E C -1.007 175.583 176.600 -0.017 0.000 0.914 34 E CA -0.732 55.618 56.400 -0.083 0.000 0.794 34 E CB 2.387 31.926 29.700 -0.269 0.000 1.210 34 E HN 0.546 nan 8.360 nan 0.000 0.414 35 T N -0.301 114.179 114.554 -0.122 0.000 2.824 35 T HA 0.619 4.964 4.350 -0.009 0.000 0.280 35 T C -0.247 174.397 174.700 -0.094 0.000 0.995 35 T CA -0.922 61.059 62.100 -0.197 0.000 1.009 35 T CB 1.751 70.403 68.868 -0.359 0.000 0.955 35 T HN 0.414 nan 8.240 nan 0.000 0.452 36 R N 1.149 121.596 120.500 -0.089 0.000 2.795 36 R HA 0.490 4.825 4.340 -0.009 0.000 0.275 36 R C -1.299 174.965 176.300 -0.060 0.000 0.981 36 R CA -0.672 55.457 56.100 0.048 0.000 0.917 36 R CB 1.842 32.219 30.300 0.128 0.000 1.202 36 R HN 0.811 nan 8.270 nan 0.000 0.469 37 E N 2.908 123.092 120.200 -0.028 0.000 2.191 37 E HA 0.211 4.555 4.350 -0.009 0.000 0.263 37 E C -1.341 175.317 176.600 0.097 0.000 0.881 37 E CA -0.604 55.821 56.400 0.041 0.000 0.757 37 E CB 2.141 31.753 29.700 -0.146 0.000 1.147 37 E HN 0.527 nan 8.360 nan 0.000 0.414 38 Q N 0.221 120.124 119.800 0.172 0.000 2.472 38 Q HA 0.445 4.780 4.340 -0.009 0.000 0.281 38 Q C -1.209 174.886 176.000 0.159 0.000 0.997 38 Q CA -1.000 54.876 55.803 0.122 0.000 0.828 38 Q CB 1.094 29.879 28.738 0.078 0.000 1.443 38 Q HN 0.232 nan 8.270 nan 0.000 0.390 39 V N 1.349 121.323 119.914 0.100 0.000 2.655 39 V HA 0.588 4.703 4.120 -0.009 0.000 0.300 39 V C 0.620 176.821 176.094 0.178 0.000 1.044 39 V CA 1.061 63.419 62.300 0.097 0.000 1.095 39 V CB 0.645 32.490 31.823 0.038 0.000 0.952 39 V HN 0.845 nan 8.190 nan 0.000 0.485 40 G N 3.878 112.862 108.800 0.306 0.000 2.725 40 G HA2 0.568 4.522 3.960 -0.009 0.000 0.288 40 G HA3 0.568 4.522 3.960 -0.009 0.000 0.288 40 G C -0.970 174.112 174.900 0.303 0.000 1.399 40 G CA -1.077 44.213 45.100 0.318 0.000 0.859 40 G HN 0.697 nan 8.290 nan 0.000 0.479 41 R N 0.144 120.741 120.500 0.161 0.000 2.442 41 R HA 0.339 4.674 4.340 -0.009 0.000 0.291 41 R C 0.155 176.508 176.300 0.089 0.000 1.069 41 R CA -0.282 55.862 56.100 0.072 0.000 1.022 41 R CB 0.635 30.935 30.300 -0.001 0.000 0.976 41 R HN 0.481 nan 8.270 nan 0.000 0.443 42 I N 2.345 122.884 120.570 -0.052 0.000 3.790 42 I HA 0.288 4.453 4.170 -0.009 0.000 0.305 42 I C -0.185 175.724 176.117 -0.346 0.000 1.253 42 I CA 0.373 61.515 61.300 -0.263 0.000 1.355 42 I CB 0.603 38.232 38.000 -0.618 0.000 1.137 42 I HN 0.757 nan 8.210 nan 0.000 0.435 43 A N -0.230 122.444 122.820 -0.244 0.000 2.599 43 A HA 0.421 4.736 4.320 -0.009 0.000 0.290 43 A C -1.576 175.950 177.584 -0.097 0.000 1.101 43 A CA -0.654 51.285 52.037 -0.163 0.000 0.674 43 A CB 0.503 19.370 19.000 -0.222 0.000 1.277 43 A HN 0.027 nan 8.150 nan 0.000 0.419 44 D N 0.805 121.173 120.400 -0.053 0.000 2.472 44 D HA 0.403 5.038 4.640 -0.009 0.000 0.248 44 D C 1.340 177.622 176.300 -0.031 0.000 1.174 44 D CA 2.284 56.267 54.000 -0.027 0.000 0.883 44 D CB 0.529 41.329 40.800 -0.001 0.000 1.149 44 D HN 1.600 nan 8.370 nan 0.000 0.488 45 G N 1.336 110.122 108.800 -0.024 0.000 2.205 45 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.261 45 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.261 45 G C 0.220 175.104 174.900 -0.027 0.000 0.980 45 G CA 0.279 45.369 45.100 -0.018 0.000 0.632 45 G HN 0.520 nan 8.290 nan 0.000 0.533 46 V N 0.929 120.812 119.914 -0.051 0.000 2.459 46 V HA 0.680 4.794 4.120 -0.009 0.000 0.295 46 V C 0.129 176.185 176.094 -0.064 0.000 1.029 46 V CA -0.782 61.480 62.300 -0.063 0.000 0.874 46 V CB 1.744 33.502 31.823 -0.108 0.000 0.985 46 V HN 0.364 nan 8.190 nan 0.000 0.438 47 E N 2.409 122.587 120.200 -0.037 0.000 2.281 47 E HA 0.677 5.022 4.350 -0.009 0.000 0.262 47 E C -1.878 174.710 176.600 -0.020 0.000 0.933 47 E CA -0.800 55.590 56.400 -0.017 0.000 0.809 47 E CB 3.101 32.800 29.700 -0.003 0.000 1.242 47 E HN 0.635 nan 8.360 nan 0.000 0.418 48 Y N -0.328 119.811 120.300 -0.268 0.000 2.558 48 Y HA 0.224 4.769 4.550 -0.008 0.000 0.333 48 Y C -1.471 174.131 175.900 -0.496 0.000 1.125 48 Y CA -0.813 57.000 58.100 -0.478 0.000 1.039 48 Y CB 1.325 39.270 38.460 -0.859 0.000 1.331 48 Y HN 0.259 nan 8.280 nan 0.000 0.456 49 V N 6.679 126.131 119.914 -0.770 0.000 2.356 49 V HA 0.173 4.288 4.120 -0.009 0.000 0.258 49 V C -0.427 175.397 176.094 -0.450 0.000 1.065 49 V CA 0.050 62.104 62.300 -0.410 0.000 0.935 49 V CB -0.987 30.709 31.823 -0.211 0.000 1.061 49 V HN 0.515 nan 8.190 nan 0.000 0.484 50 F N 3.827 123.824 119.950 0.078 0.000 2.396 50 F HA 0.466 4.987 4.527 -0.009 0.000 0.343 50 F C 0.128 176.090 175.800 0.271 0.000 1.104 50 F CA -0.280 57.813 58.000 0.154 0.000 1.161 50 F CB 0.978 40.059 39.000 0.136 0.000 1.146 50 F HN 0.408 nan 8.300 nan 0.000 0.522 51 W N 2.103 123.478 121.300 0.126 0.000 2.520 51 W HA 0.590 5.245 4.660 -0.009 0.000 0.323 51 W C -0.493 175.954 176.519 -0.120 0.000 1.062 51 W CA -1.612 55.691 57.345 -0.069 0.000 1.215 51 W CB 1.247 30.620 29.460 -0.145 0.000 1.340 51 W HN 0.421 nan 8.180 nan 0.000 0.516 52 S N 0.976 116.664 115.700 -0.020 0.000 2.556 52 S HA 0.707 5.171 4.470 -0.009 0.000 0.271 52 S C -1.381 173.094 174.600 -0.209 0.000 1.135 52 S CA -0.877 57.283 58.200 -0.066 0.000 0.858 52 S CB 1.471 64.702 63.200 0.052 0.000 1.114 52 S HN 0.096 nan 8.310 nan 0.000 0.468 53 F N 1.799 121.823 119.950 0.122 0.000 2.404 53 F HA 0.586 5.108 4.527 -0.008 0.000 0.358 53 F C 1.578 177.470 175.800 0.153 0.000 1.120 53 F CA 0.522 58.622 58.000 0.166 0.000 1.144 53 F CB 0.779 39.981 39.000 0.337 0.000 1.133 53 F HN 1.175 nan 8.300 nan 0.000 0.495 54 G N 2.742 111.694 108.800 0.254 0.000 2.295 54 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.287 54 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.287 54 G C 0.514 175.506 174.900 0.153 0.000 1.055 54 G CA 0.482 45.698 45.100 0.194 0.000 0.922 54 G HN 0.761 nan 8.290 nan 0.000 0.503 55 E N -3.221 117.054 120.200 0.125 0.000 4.289 55 E HA -0.239 4.106 4.350 -0.009 0.000 0.351 55 E C 0.916 177.546 176.600 0.050 0.000 0.606 55 E CA 2.358 58.807 56.400 0.081 0.000 1.464 55 E CB -2.291 27.450 29.700 0.068 0.000 1.831 55 E HN 1.801 nan 8.360 nan 0.000 0.400 56 T N -1.698 112.896 114.554 0.067 0.000 2.924 56 T HA 0.707 5.051 4.350 -0.009 0.000 0.291 56 T C 0.036 174.733 174.700 -0.006 0.000 1.045 56 T CA -0.687 61.420 62.100 0.012 0.000 1.015 56 T CB 2.790 71.687 68.868 0.048 0.000 1.103 56 T HN -0.042 nan 8.240 nan 0.000 0.496 57 V N 4.027 123.873 119.914 -0.113 0.000 2.378 57 V HA 0.463 4.578 4.120 -0.009 0.000 0.288 57 V C -2.031 174.019 176.094 -0.072 0.000 1.016 57 V CA -1.930 60.294 62.300 -0.125 0.000 0.840 57 V CB 1.264 32.972 31.823 -0.191 0.000 0.994 57 V HN 0.837 nan 8.190 nan 0.000 0.431 58 P HA 0.211 nan 4.420 nan 0.000 0.275 58 P C 0.376 177.755 177.300 0.131 0.000 1.266 58 P CA 0.086 63.211 63.100 0.043 0.000 0.793 58 P CB 0.932 32.692 31.700 0.100 0.000 1.074 59 G N 0.078 109.029 108.800 0.253 0.000 2.611 59 G HA2 0.194 4.149 3.960 -0.009 0.000 0.273 59 G HA3 0.194 4.149 3.960 -0.009 0.000 0.273 59 G C -0.309 174.894 174.900 0.506 0.000 1.305 59 G CA -0.443 44.907 45.100 0.416 0.000 1.010 59 G HN 0.510 nan 8.290 nan 0.000 0.509 60 S N -0.775 115.199 115.700 0.456 0.000 2.549 60 S HA 0.107 4.572 4.470 -0.009 0.000 0.286 60 S C -0.273 174.549 174.600 0.371 0.000 1.314 60 S CA -0.187 58.243 58.200 0.382 0.000 1.062 60 S CB 0.592 63.936 63.200 0.240 0.000 0.865 60 S HN 0.373 nan 8.310 nan 0.000 0.498 61 F N 2.970 122.965 119.950 0.076 0.000 2.456 61 F HA 0.438 4.958 4.527 -0.011 0.000 0.358 61 F C -0.101 175.635 175.800 -0.108 0.000 1.095 61 F CA -0.470 57.380 58.000 -0.250 0.000 1.216 61 F CB 0.249 38.897 39.000 -0.588 0.000 1.125 61 F HN 0.386 nan 8.300 nan 0.000 0.549 62 I N 6.374 126.797 120.570 -0.245 0.000 2.404 62 I HA 0.449 4.613 4.170 -0.009 0.000 0.293 62 I C -0.518 175.522 176.117 -0.129 0.000 0.992 62 I CA -0.793 60.443 61.300 -0.106 0.000 1.149 62 I CB 1.895 39.837 38.000 -0.097 0.000 1.315 62 I HN 0.497 nan 8.210 nan 0.000 0.446 63 R N 6.064 126.573 120.500 0.017 0.000 2.483 63 R HA 0.741 5.076 4.340 -0.009 0.000 0.303 63 R C -1.332 174.960 176.300 -0.013 0.000 0.987 63 R CA -0.490 55.632 56.100 0.037 0.000 0.881 63 R CB 1.739 32.099 30.300 0.099 0.000 1.177 63 R HN 0.590 nan 8.270 nan 0.000 0.451 64 V N 0.490 120.392 119.914 -0.019 0.000 3.156 64 V HA 0.704 4.818 4.120 -0.009 0.000 0.311 64 V C -1.024 175.056 176.094 -0.025 0.000 1.208 64 V CA -1.241 61.037 62.300 -0.037 0.000 1.063 64 V CB 1.936 33.727 31.823 -0.053 0.000 1.098 64 V HN 0.793 nan 8.190 nan 0.000 0.452 65 R N 0.617 121.093 120.500 -0.040 0.000 2.589 65 R HA 0.421 4.756 4.340 -0.009 0.000 0.293 65 R C 0.025 176.315 176.300 -0.016 0.000 0.963 65 R CA -0.479 55.603 56.100 -0.029 0.000 0.905 65 R CB 1.529 31.797 30.300 -0.053 0.000 1.144 65 R HN 1.033 nan 8.270 nan 0.000 0.459 66 E N 2.244 122.448 120.200 0.008 0.000 2.652 66 E HA -0.072 4.272 4.350 -0.009 0.000 0.255 66 E C 0.337 176.938 176.600 0.001 0.000 0.952 66 E CA 1.645 58.056 56.400 0.019 0.000 0.947 66 E CB 0.193 29.913 29.700 0.034 0.000 0.912 66 E HN 0.884 nan 8.360 nan 0.000 0.489 67 G N 4.024 112.823 108.800 -0.002 0.000 2.217 67 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.246 67 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.246 67 G C -0.152 174.725 174.900 -0.038 0.000 0.990 67 G CA 0.114 45.207 45.100 -0.011 0.000 0.627 67 G HN 0.662 nan 8.290 nan 0.000 0.522 68 D N 1.598 121.961 120.400 -0.061 0.000 2.443 68 D HA 0.392 5.027 4.640 -0.009 0.000 0.239 68 D C 0.679 176.884 176.300 -0.157 0.000 1.136 68 D CA 0.448 54.387 54.000 -0.101 0.000 0.879 68 D CB 0.559 41.288 40.800 -0.119 0.000 1.195 68 D HN 0.537 nan 8.370 nan 0.000 0.443 69 E N 1.284 121.390 120.200 -0.157 0.000 2.167 69 E HA 0.378 4.723 4.350 -0.009 0.000 0.284 69 E C -0.291 176.136 176.600 -0.289 0.000 1.016 69 E CA -0.392 55.888 56.400 -0.199 0.000 0.817 69 E CB 1.156 30.783 29.700 -0.121 0.000 1.080 69 E HN 0.288 nan 8.360 nan 0.000 0.397 70 I N 2.572 122.851 120.570 -0.486 0.000 2.378 70 I HA 0.127 4.292 4.170 -0.009 0.000 0.291 70 I C 0.084 175.945 176.117 -0.427 0.000 0.992 70 I CA -0.390 60.573 61.300 -0.563 0.000 1.154 70 I CB 1.544 38.933 38.000 -1.018 0.000 1.315 70 I HN 0.464 nan 8.210 nan 0.000 0.448 71 E N 6.487 126.513 120.200 -0.290 0.000 2.115 71 E HA 0.255 4.599 4.350 -0.009 0.000 0.282 71 E C -1.591 174.851 176.600 -0.264 0.000 0.987 71 E CA -0.575 55.688 56.400 -0.228 0.000 0.797 71 E CB 0.900 30.502 29.700 -0.164 0.000 1.086 71 E HN 0.416 nan 8.360 nan 0.000 0.397 72 F N 5.184 124.856 119.950 -0.464 0.000 2.361 72 F HA 0.350 4.872 4.527 -0.009 0.000 0.364 72 F C -0.479 175.125 175.800 -0.327 0.000 1.117 72 F CA -0.753 56.949 58.000 -0.497 0.000 1.071 72 F CB 0.745 39.207 39.000 -0.897 0.000 1.188 72 F HN 0.373 nan 8.300 nan 0.000 0.464 73 N N 6.867 125.356 118.700 -0.352 0.000 2.424 73 N HA 0.333 5.067 4.740 -0.009 0.000 0.271 73 N C -1.529 173.943 175.510 -0.064 0.000 0.985 73 N CA -0.503 52.475 53.050 -0.119 0.000 0.921 73 N CB 2.441 40.840 38.487 -0.146 0.000 1.149 73 N HN 0.483 nan 8.380 nan 0.000 0.492 74 L N 1.443 122.763 121.223 0.162 0.000 2.322 74 L HA 0.450 4.785 4.340 -0.009 0.000 0.281 74 L C -0.192 176.738 176.870 0.100 0.000 1.014 74 L CA -0.269 54.690 54.840 0.198 0.000 0.815 74 L CB 1.666 43.949 42.059 0.373 0.000 1.247 74 L HN 0.411 nan 8.230 nan 0.000 0.421 75 S N 3.824 119.539 115.700 0.025 0.000 2.500 75 S HA 0.580 5.045 4.470 -0.009 0.000 0.301 75 S C -0.992 173.545 174.600 -0.104 0.000 1.092 75 S CA -0.710 57.465 58.200 -0.041 0.000 1.030 75 S CB 0.953 64.096 63.200 -0.096 0.000 1.031 75 S HN 0.669 nan 8.310 nan 0.000 0.483 76 N N 2.949 121.605 118.700 -0.074 0.000 2.424 76 N HA 0.296 5.031 4.740 -0.009 0.000 0.271 76 N C -0.848 174.605 175.510 -0.095 0.000 0.985 76 N CA -0.326 52.681 53.050 -0.073 0.000 0.921 76 N CB 0.424 38.922 38.487 0.017 0.000 1.149 76 N HN 0.678 nan 8.380 nan 0.000 0.492 77 H N 3.424 122.489 119.070 -0.008 0.000 2.972 77 H HA 0.024 4.575 4.556 -0.009 0.000 0.343 77 H C -1.328 173.981 175.328 -0.031 0.000 1.054 77 H CA -0.631 55.403 56.048 -0.023 0.000 1.412 77 H CB 0.671 30.416 29.762 -0.027 0.000 1.385 77 H HN 0.534 nan 8.280 nan 0.000 0.600 78 P HA -0.117 nan 4.420 nan 0.000 0.226 78 P C 1.189 178.500 177.300 0.018 0.000 1.153 78 P CA 1.163 64.278 63.100 0.024 0.000 0.777 78 P CB 0.181 31.881 31.700 -0.000 0.000 0.794 79 S N -1.780 113.937 115.700 0.029 0.000 2.515 79 S HA 0.021 4.486 4.470 -0.009 0.000 0.231 79 S C 1.141 175.733 174.600 -0.012 0.000 0.987 79 S CA -0.078 58.122 58.200 -0.001 0.000 0.936 79 S CB -1.096 62.093 63.200 -0.019 0.000 0.766 79 S HN -0.009 nan 8.310 nan 0.000 0.528 80 S N 2.313 118.013 115.700 0.000 0.000 2.560 80 S HA 0.193 4.658 4.470 -0.009 0.000 0.284 80 S C 1.077 175.623 174.600 -0.091 0.000 1.327 80 S CA -0.499 57.670 58.200 -0.051 0.000 1.055 80 S CB 0.741 63.939 63.200 -0.003 0.000 0.868 80 S HN 0.365 nan 8.310 nan 0.000 0.506 81 K N 0.952 121.259 120.400 -0.155 0.000 2.314 81 K HA 0.161 4.476 4.320 -0.009 0.000 0.198 81 K C 0.077 176.556 176.600 -0.202 0.000 1.045 81 K CA 0.675 56.878 56.287 -0.140 0.000 0.988 81 K CB 0.042 32.476 32.500 -0.111 0.000 0.783 81 K HN 0.494 nan 8.250 nan 0.000 0.484 82 M N 1.316 120.696 119.600 -0.368 0.000 2.578 82 M HA 0.393 4.867 4.480 -0.009 0.000 0.321 82 M C -2.564 173.371 176.300 -0.608 0.000 1.182 82 M CA -3.351 51.660 55.300 -0.482 0.000 0.965 82 M CB 0.689 32.843 32.600 -0.744 0.000 1.694 82 M HN -0.281 nan 8.290 nan 0.000 0.461 83 P HA 0.274 nan 4.420 nan 0.000 0.272 83 P C -0.913 175.829 177.300 -0.930 0.000 1.240 83 P CA 0.198 62.913 63.100 -0.643 0.000 0.791 83 P CB 0.549 31.805 31.700 -0.740 0.000 0.978 84 H N 0.297 119.127 119.070 -0.400 0.000 2.980 84 H HA 0.448 4.999 4.556 -0.009 0.000 0.367 84 H C -0.035 175.146 175.328 -0.244 0.000 1.206 84 H CA -0.341 55.547 56.048 -0.267 0.000 1.126 84 H CB 2.272 31.933 29.762 -0.168 0.000 1.838 84 H HN 0.539 nan 8.280 nan 0.000 0.552 85 N N 0.635 119.379 118.700 0.074 0.000 3.439 85 N HA 0.432 5.167 4.740 -0.009 0.000 0.313 85 N C -1.417 174.266 175.510 0.288 0.000 1.598 85 N CA -0.698 52.427 53.050 0.124 0.000 0.830 85 N CB 2.001 40.522 38.487 0.057 0.000 1.849 85 N HN 0.634 nan 8.380 nan 0.000 0.598 86 I N -0.689 119.961 120.570 0.133 0.000 2.692 86 I HA 0.337 4.502 4.170 -0.009 0.000 0.293 86 I C -1.892 174.111 176.117 -0.189 0.000 1.200 86 I CA -0.511 60.800 61.300 0.019 0.000 1.036 86 I CB 2.022 39.913 38.000 -0.181 0.000 1.258 86 I HN 0.607 nan 8.210 nan 0.000 0.421 87 D N 7.914 128.162 120.400 -0.254 0.000 2.440 87 D HA 0.445 5.079 4.640 -0.009 0.000 0.239 87 D C -1.529 174.546 176.300 -0.374 0.000 1.084 87 D CA -0.198 53.602 54.000 -0.334 0.000 0.843 87 D CB 1.314 41.917 40.800 -0.328 0.000 1.097 87 D HN 0.305 nan 8.370 nan 0.000 0.531 88 L N 3.931 124.946 121.223 -0.346 0.000 2.295 88 L HA 0.371 4.706 4.340 -0.009 0.000 0.285 88 L C 1.595 178.382 176.870 -0.137 0.000 1.035 88 L CA -0.571 54.112 54.840 -0.262 0.000 0.806 88 L CB 1.419 43.256 42.059 -0.370 0.000 1.214 88 L HN 0.492 nan 8.230 nan 0.000 0.426 89 H N 1.919 120.910 119.070 -0.132 0.000 2.545 89 H HA -0.043 4.507 4.556 -0.010 0.000 0.282 89 H C 1.606 176.706 175.328 -0.380 0.000 1.020 89 H CA 0.546 56.539 56.048 -0.091 0.000 1.243 89 H CB 0.465 30.325 29.762 0.164 0.000 1.377 89 H HN 0.872 nan 8.280 nan 0.000 0.581 90 A N 1.295 123.854 122.820 -0.435 0.000 2.119 90 A HA 0.001 4.315 4.320 -0.009 0.000 0.217 90 A C 1.247 178.546 177.584 -0.475 0.000 1.153 90 A CA 0.287 51.859 52.037 -0.775 0.000 0.692 90 A CB -0.193 18.582 19.000 -0.375 0.000 0.799 90 A HN 0.197 nan 8.150 nan 0.000 0.458 91 V N 0.357 119.966 119.914 -0.507 0.000 2.498 91 V HA 0.499 4.613 4.120 -0.009 0.000 0.279 91 V C -0.331 175.599 176.094 -0.274 0.000 1.048 91 V CA -0.141 61.840 62.300 -0.531 0.000 0.967 91 V CB 1.149 32.396 31.823 -0.959 0.000 0.988 91 V HN 0.200 nan 8.190 nan 0.000 0.473 92 T N 6.145 120.613 114.554 -0.143 0.000 2.762 92 T HA 0.761 5.106 4.350 -0.009 0.000 0.303 92 T C 0.183 174.842 174.700 -0.068 0.000 0.977 92 T CA 0.418 62.467 62.100 -0.085 0.000 0.961 92 T CB 0.258 69.107 68.868 -0.031 0.000 0.944 92 T HN 1.595 nan 8.240 nan 0.000 0.481 93 G N 4.182 112.924 108.800 -0.097 0.000 2.358 93 G HA2 0.403 4.358 3.960 -0.009 0.000 0.301 93 G HA3 0.403 4.358 3.960 -0.009 0.000 0.301 93 G C -3.287 171.539 174.900 -0.124 0.000 1.539 93 G CA -1.158 43.889 45.100 -0.090 0.000 0.893 93 G HN 0.377 nan 8.290 nan 0.000 0.636 94 P HA 0.329 nan 4.420 nan 0.000 0.264 94 P C 1.189 178.398 177.300 -0.152 0.000 1.193 94 P CA 1.589 64.623 63.100 -0.110 0.000 0.763 94 P CB 0.879 32.525 31.700 -0.090 0.000 0.810 95 G N 2.901 111.625 108.800 -0.126 0.000 2.186 95 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.266 95 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.266 95 G C 0.921 175.710 174.900 -0.185 0.000 0.982 95 G CA 0.651 45.672 45.100 -0.131 0.000 0.670 95 G HN 1.085 nan 8.290 nan 0.000 0.533 96 G N -1.145 107.525 108.800 -0.215 0.000 2.233 96 G HA2 0.223 4.178 3.960 -0.009 0.000 0.270 96 G HA3 0.223 4.178 3.960 -0.009 0.000 0.270 96 G C 1.838 176.472 174.900 -0.442 0.000 1.011 96 G CA 1.098 46.025 45.100 -0.289 0.000 0.762 96 G HN 2.636 nan 8.290 nan 0.000 0.511 97 G N -2.114 106.363 108.800 -0.538 0.000 2.211 97 G HA2 0.177 4.131 3.960 -0.009 0.000 0.201 97 G HA3 0.177 4.131 3.960 -0.009 0.000 0.201 97 G C 1.500 175.984 174.900 -0.694 0.000 0.997 97 G CA 1.131 45.618 45.100 -1.023 0.000 0.652 97 G HN 1.880 nan 8.290 nan 0.000 0.500 98 A N 0.712 123.316 122.820 -0.360 0.000 1.908 98 A HA 0.076 4.391 4.320 -0.009 0.000 0.218 98 A C 1.925 179.444 177.584 -0.108 0.000 1.181 98 A CA 2.256 54.191 52.037 -0.170 0.000 0.627 98 A CB -0.424 18.532 19.000 -0.074 0.000 0.818 98 A HN 0.605 nan 8.150 nan 0.000 0.445 99 E N -0.165 119.946 120.200 -0.147 0.000 2.204 99 E HA -0.061 4.284 4.350 -0.009 0.000 0.194 99 E C 1.657 178.206 176.600 -0.085 0.000 0.989 99 E CA 1.157 57.498 56.400 -0.098 0.000 0.824 99 E CB -0.046 29.588 29.700 -0.110 0.000 0.756 99 E HN 0.563 nan 8.360 nan 0.000 0.477 100 S N -0.093 115.496 115.700 -0.184 0.000 2.556 100 S HA 0.010 4.475 4.470 -0.009 0.000 0.216 100 S C 1.256 175.841 174.600 -0.025 0.000 0.970 100 S CA 0.275 58.390 58.200 -0.141 0.000 0.912 100 S CB 0.563 63.595 63.200 -0.280 0.000 0.790 100 S HN 0.200 nan 8.310 nan 0.000 0.504 101 S N 0.192 115.880 115.700 -0.020 0.000 2.855 101 S HA 0.371 4.835 4.470 -0.009 0.000 0.249 101 S C -0.248 174.440 174.600 0.147 0.000 1.033 101 S CA -0.618 57.660 58.200 0.130 0.000 1.038 101 S CB -0.564 62.716 63.200 0.134 0.000 0.960 101 S HN 0.278 nan 8.310 nan 0.000 0.548 102 F N 3.697 123.651 119.950 0.008 0.000 2.494 102 F HA 0.416 4.938 4.527 -0.009 0.000 0.369 102 F C -0.214 175.597 175.800 0.018 0.000 1.098 102 F CA 0.650 58.650 58.000 -0.000 0.000 1.154 102 F CB 0.390 39.368 39.000 -0.037 0.000 1.103 102 F HN 0.087 nan 8.300 nan 0.000 0.549 103 T N 6.745 121.107 114.554 -0.319 0.000 2.934 103 T HA 0.598 4.943 4.350 -0.009 0.000 0.328 103 T C 0.014 174.590 174.700 -0.206 0.000 1.068 103 T CA -0.562 61.468 62.100 -0.117 0.000 1.018 103 T CB 0.845 69.719 68.868 0.011 0.000 1.009 103 T HN 0.744 nan 8.240 nan 0.000 0.471 104 A N 4.801 127.561 122.820 -0.099 0.000 2.406 104 A HA 0.579 4.894 4.320 -0.009 0.000 0.243 104 A C -2.362 175.275 177.584 0.088 0.000 1.082 104 A CA -1.363 50.653 52.037 -0.035 0.000 0.786 104 A CB -0.351 18.668 19.000 0.031 0.000 1.029 104 A HN 0.446 nan 8.150 nan 0.000 0.495 105 P HA 0.234 nan 4.420 nan 0.000 0.264 105 P C 0.942 178.265 177.300 0.037 0.000 1.193 105 P CA 1.981 65.099 63.100 0.030 0.000 0.763 105 P CB 0.544 32.241 31.700 -0.004 0.000 0.810 106 G N 1.187 109.964 108.800 -0.038 0.000 2.195 106 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.246 106 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.246 106 G C 0.073 174.778 174.900 -0.326 0.000 0.984 106 G CA -0.080 44.914 45.100 -0.178 0.000 0.633 106 G HN 0.629 nan 8.290 nan 0.000 0.525 107 H N -0.271 118.793 119.070 -0.010 0.000 2.693 107 H HA 0.795 5.345 4.556 -0.009 0.000 0.348 107 H C 0.069 175.397 175.328 -0.001 0.000 1.222 107 H CA 0.306 56.354 56.048 0.000 0.000 1.270 107 H CB 1.815 31.584 29.762 0.011 0.000 1.798 107 H HN 0.177 nan 8.280 nan 0.000 0.592 108 T N 0.294 114.948 114.554 0.166 0.000 2.903 108 T HA 0.573 4.918 4.350 -0.009 0.000 0.299 108 T C -0.966 173.809 174.700 0.125 0.000 1.093 108 T CA -0.941 61.221 62.100 0.104 0.000 1.002 108 T CB 1.631 70.535 68.868 0.060 0.000 1.127 108 T HN 0.517 nan 8.240 nan 0.000 0.488 109 S N 0.703 116.484 115.700 0.135 0.000 2.569 109 S HA 0.847 5.312 4.470 -0.009 0.000 0.280 109 S C -0.966 173.752 174.600 0.197 0.000 1.111 109 S CA -0.790 57.512 58.200 0.170 0.000 0.887 109 S CB 2.145 65.467 63.200 0.204 0.000 1.095 109 S HN 0.730 nan 8.310 nan 0.000 0.476 110 T N 2.675 117.355 114.554 0.210 0.000 2.921 110 T HA 0.695 5.040 4.350 -0.009 0.000 0.297 110 T C -1.170 173.709 174.700 0.298 0.000 1.013 110 T CA -0.584 61.627 62.100 0.185 0.000 0.990 110 T CB 0.561 69.481 68.868 0.086 0.000 1.023 110 T HN 0.540 nan 8.240 nan 0.000 0.447 111 F N 0.700 120.739 119.950 0.149 0.000 2.664 111 F HA 0.864 5.385 4.527 -0.010 0.000 0.317 111 F C -1.153 174.752 175.800 0.176 0.000 1.108 111 F CA -1.221 56.859 58.000 0.133 0.000 0.957 111 F CB 1.440 40.504 39.000 0.107 0.000 1.365 111 F HN 0.344 nan 8.300 nan 0.000 0.475 112 N N 0.541 119.380 118.700 0.232 0.000 2.240 112 N HA 0.751 5.486 4.740 -0.009 0.000 0.302 112 N C -1.730 173.960 175.510 0.300 0.000 1.106 112 N CA -0.606 52.502 53.050 0.096 0.000 0.778 112 N CB 2.502 41.010 38.487 0.036 0.000 1.431 112 N HN 0.756 nan 8.380 nan 0.000 0.479 113 F N -1.569 118.393 119.950 0.018 0.000 2.668 113 F HA 0.581 5.102 4.527 -0.010 0.000 0.309 113 F C -1.063 174.735 175.800 -0.002 0.000 1.117 113 F CA -1.179 56.847 58.000 0.043 0.000 0.951 113 F CB 1.497 40.554 39.000 0.096 0.000 1.323 113 F HN 0.122 nan 8.300 nan 0.000 0.451 114 K N 1.946 122.404 120.400 0.097 0.000 2.159 114 K HA 0.764 5.079 4.320 -0.009 0.000 0.266 114 K C -0.707 175.968 176.600 0.125 0.000 0.975 114 K CA -0.811 55.466 56.287 -0.016 0.000 0.865 114 K CB 1.699 34.206 32.500 0.012 0.000 1.087 114 K HN 0.979 nan 8.250 nan 0.000 0.446 115 A N 6.108 128.941 122.820 0.022 0.000 2.671 115 A HA 0.190 4.505 4.320 -0.009 0.000 0.306 115 A C 0.784 178.402 177.584 0.055 0.000 1.473 115 A CA -0.285 51.816 52.037 0.106 0.000 1.155 115 A CB -0.448 18.584 19.000 0.053 0.000 1.123 115 A HN 0.908 nan 8.150 nan 0.000 0.545 116 L N 1.017 122.272 121.223 0.054 0.000 2.240 116 L HA 0.008 4.343 4.340 -0.009 0.000 0.211 116 L C 0.112 177.005 176.870 0.039 0.000 1.106 116 L CA 0.581 55.442 54.840 0.036 0.000 0.793 116 L CB -0.200 41.877 42.059 0.030 0.000 0.927 116 L HN 0.615 nan 8.230 nan 0.000 0.446 117 N N -0.120 118.602 118.700 0.037 0.000 2.354 117 N HA 0.313 5.048 4.740 -0.009 0.000 0.287 117 N C -2.598 173.022 175.510 0.184 0.000 1.016 117 N CA -1.401 51.707 53.050 0.095 0.000 0.871 117 N CB 1.489 40.041 38.487 0.108 0.000 1.299 117 N HN -0.165 nan 8.380 nan 0.000 0.482 118 P HA 0.474 nan 4.420 nan 0.000 0.274 118 P C 0.025 177.469 177.300 0.240 0.000 1.237 118 P CA -0.041 63.168 63.100 0.181 0.000 0.793 118 P CB 1.138 32.892 31.700 0.091 0.000 0.977 119 G N 0.149 109.042 108.800 0.156 0.000 2.369 119 G HA2 0.270 4.225 3.960 -0.009 0.000 0.293 119 G HA3 0.270 4.225 3.960 -0.009 0.000 0.293 119 G C -2.383 172.346 174.900 -0.285 0.000 1.301 119 G CA -0.747 44.255 45.100 -0.164 0.000 0.913 119 G HN 0.639 nan 8.290 nan 0.000 0.540 120 L N 0.563 121.497 121.223 -0.483 0.000 2.298 120 L HA 0.836 5.170 4.340 -0.009 0.000 0.284 120 L C -1.380 175.216 176.870 -0.457 0.000 1.013 120 L CA -1.016 53.653 54.840 -0.284 0.000 0.824 120 L CB 0.612 42.639 42.059 -0.054 0.000 1.221 120 L HN 0.528 nan 8.230 nan 0.000 0.418 121 Y N 5.183 125.465 120.300 -0.029 0.000 2.364 121 Y HA 0.473 5.020 4.550 -0.004 0.000 0.340 121 Y C 0.263 176.115 175.900 -0.080 0.000 0.975 121 Y CA -1.070 57.028 58.100 -0.003 0.000 1.089 121 Y CB 1.647 40.123 38.460 0.027 0.000 1.192 121 Y HN 0.344 nan 8.280 nan 0.000 0.454 122 I N 4.224 124.794 120.570 0.001 0.000 2.692 122 I HA -0.089 4.075 4.170 -0.009 0.000 0.284 122 I C -0.175 175.763 176.117 -0.297 0.000 1.159 122 I CA -0.060 61.114 61.300 -0.209 0.000 1.423 122 I CB -0.014 37.817 38.000 -0.282 0.000 1.380 122 I HN 0.639 nan 8.210 nan 0.000 0.580 123 Y N 4.308 124.467 120.300 -0.235 0.000 2.570 123 Y HA 0.765 5.310 4.550 -0.009 0.000 0.345 123 Y C -0.569 175.244 175.900 -0.144 0.000 1.014 123 Y CA -1.151 56.742 58.100 -0.345 0.000 1.063 123 Y CB 1.349 39.581 38.460 -0.379 0.000 1.272 123 Y HN 0.715 nan 8.280 nan 0.000 0.477 124 H N -0.819 118.340 119.070 0.148 0.000 2.967 124 H HA 0.483 5.033 4.556 -0.010 0.000 0.318 124 H C -1.433 174.175 175.328 0.467 0.000 1.375 124 H CA -1.587 54.667 56.048 0.343 0.000 1.132 124 H CB 0.629 30.545 29.762 0.257 0.000 1.848 124 H HN 1.113 nan 8.280 nan 0.000 0.524 125 C N 0.739 120.542 119.300 0.840 0.000 2.656 125 C HA 0.736 5.191 4.460 -0.009 0.000 0.391 125 C C 1.227 176.504 174.990 0.477 0.000 1.300 125 C CA 0.583 59.978 59.018 0.628 0.000 2.302 125 C CB -0.637 27.393 27.740 0.483 0.000 2.655 125 C HN 0.963 nan 8.230 nan 0.000 0.656 126 A N 3.451 126.425 122.820 0.258 0.000 2.585 126 A HA 0.394 4.709 4.320 -0.009 0.000 0.281 126 A C 0.226 177.851 177.584 0.069 0.000 0.945 126 A CA -0.095 52.054 52.037 0.188 0.000 1.031 126 A CB -0.092 18.994 19.000 0.142 0.000 1.221 126 A HN 0.825 nan 8.150 nan 0.000 0.496 127 T N 1.664 116.155 114.554 -0.105 0.000 2.837 127 T HA 0.568 4.913 4.350 -0.009 0.000 0.285 127 T C 0.553 175.120 174.700 -0.221 0.000 0.984 127 T CA 0.213 62.168 62.100 -0.242 0.000 1.049 127 T CB 1.448 69.934 68.868 -0.635 0.000 0.947 127 T HN 0.693 nan 8.240 nan 0.000 0.472 128 A N 4.741 127.565 122.820 0.005 0.000 2.511 128 A HA 0.448 4.763 4.320 -0.009 0.000 0.242 128 A C -2.243 175.461 177.584 0.199 0.000 1.069 128 A CA -1.031 51.064 52.037 0.096 0.000 0.763 128 A CB -0.495 18.562 19.000 0.095 0.000 1.001 128 A HN 0.509 nan 8.150 nan 0.000 0.498 129 P HA 0.254 nan 4.420 nan 0.000 0.281 129 P C 0.884 178.346 177.300 0.270 0.000 1.286 129 P CA -0.414 62.826 63.100 0.233 0.000 0.772 129 P CB 1.049 32.878 31.700 0.214 0.000 0.862 130 V N 3.813 123.826 119.914 0.166 0.000 2.287 130 V HA -0.224 3.891 4.120 -0.009 0.000 0.248 130 V C 2.546 178.731 176.094 0.152 0.000 1.053 130 V CA 2.772 65.165 62.300 0.155 0.000 1.027 130 V CB -1.553 30.335 31.823 0.109 0.000 0.646 130 V HN 0.759 nan 8.190 nan 0.000 0.447 131 G N -1.046 107.813 108.800 0.099 0.000 2.442 131 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.219 131 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.219 131 G C 1.638 176.527 174.900 -0.019 0.000 1.141 131 G CA 1.193 46.323 45.100 0.050 0.000 0.763 131 G HN 0.457 nan 8.290 nan 0.000 0.554 132 M N -0.404 119.171 119.600 -0.042 0.000 2.086 132 M HA -0.099 4.376 4.480 -0.009 0.000 0.261 132 M C 2.419 178.466 176.300 -0.423 0.000 1.067 132 M CA 1.507 56.535 55.300 -0.454 0.000 1.116 132 M CB -0.393 32.074 32.600 -0.222 0.000 1.348 132 M HN 0.318 nan 8.290 nan 0.000 0.407 133 H N 0.039 119.093 119.070 -0.027 0.000 2.321 133 H HA -0.131 4.419 4.556 -0.009 0.000 0.300 133 H C 2.158 177.543 175.328 0.096 0.000 1.087 133 H CA 2.144 58.319 56.048 0.213 0.000 1.319 133 H CB -0.242 29.741 29.762 0.368 0.000 1.379 133 H HN 0.469 nan 8.280 nan 0.000 0.501 134 I N 0.645 121.333 120.570 0.198 0.000 2.252 134 I HA -0.208 3.957 4.170 -0.009 0.000 0.245 134 I C 2.830 178.999 176.117 0.086 0.000 1.102 134 I CA 0.856 62.270 61.300 0.190 0.000 1.385 134 I CB -0.281 37.788 38.000 0.114 0.000 1.064 134 I HN 0.157 nan 8.210 nan 0.000 0.414 135 A N 0.644 123.410 122.820 -0.090 0.000 2.070 135 A HA -0.177 4.138 4.320 -0.009 0.000 0.220 135 A C 1.833 179.271 177.584 -0.243 0.000 1.159 135 A CA 1.586 53.521 52.037 -0.171 0.000 0.656 135 A CB -0.555 18.377 19.000 -0.112 0.000 0.800 135 A HN 0.421 nan 8.150 nan 0.000 0.453 136 N N -0.971 117.554 118.700 -0.290 0.000 2.461 136 N HA 0.141 4.876 4.740 -0.009 0.000 0.188 136 N C 1.053 176.669 175.510 0.177 0.000 1.134 136 N CA 1.106 54.048 53.050 -0.181 0.000 0.878 136 N CB 0.514 38.401 38.487 -1.000 0.000 0.972 136 N HN 0.648 nan 8.380 nan 0.000 0.456 137 G N -0.020 108.813 108.800 0.055 0.000 2.183 137 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.168 137 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.168 137 G C 0.061 174.660 174.900 -0.501 0.000 1.008 137 G CA -0.477 44.529 45.100 -0.157 0.000 0.677 137 G HN 0.178 nan 8.290 nan 0.000 0.498 138 M N 1.449 120.965 119.600 -0.140 0.000 3.237 138 M HA 0.475 4.949 4.480 -0.009 0.000 0.266 138 M C -0.123 176.429 176.300 0.419 0.000 1.456 138 M CA 0.036 55.388 55.300 0.086 0.000 1.593 138 M CB -0.747 31.933 32.600 0.133 0.000 1.129 138 M HN 0.426 nan 8.290 nan 0.000 0.547 139 Y N -1.437 119.109 120.300 0.410 0.000 2.624 139 Y HA 0.918 5.465 4.550 -0.006 0.000 0.334 139 Y C -0.386 175.406 175.900 -0.179 0.000 1.155 139 Y CA -1.425 56.748 58.100 0.122 0.000 1.046 139 Y CB 0.849 39.344 38.460 0.059 0.000 1.316 139 Y HN 0.346 nan 8.280 nan 0.000 0.457 140 G N 0.632 109.069 108.800 -0.605 0.000 2.554 140 G HA2 0.597 4.552 3.960 -0.009 0.000 0.306 140 G HA3 0.597 4.552 3.960 -0.009 0.000 0.306 140 G C -2.478 171.997 174.900 -0.708 0.000 1.320 140 G CA -1.186 43.521 45.100 -0.654 0.000 0.800 140 G HN 0.734 nan 8.290 nan 0.000 0.481 141 L N 0.309 121.350 121.223 -0.303 0.000 2.362 141 L HA 0.706 5.041 4.340 -0.009 0.000 0.271 141 L C -0.829 175.781 176.870 -0.435 0.000 1.002 141 L CA -0.913 53.735 54.840 -0.320 0.000 0.818 141 L CB 2.385 44.264 42.059 -0.301 0.000 1.298 141 L HN 0.563 nan 8.230 nan 0.000 0.420 142 I N 3.164 123.583 120.570 -0.252 0.000 2.418 142 I HA 0.378 4.542 4.170 -0.009 0.000 0.287 142 I C -1.376 174.595 176.117 -0.244 0.000 1.008 142 I CA -0.814 60.313 61.300 -0.288 0.000 1.104 142 I CB 1.818 39.815 38.000 -0.005 0.000 1.264 142 I HN 0.451 nan 8.210 nan 0.000 0.438 143 L N 8.940 129.941 121.223 -0.371 0.000 2.264 143 L HA 0.470 4.805 4.340 -0.009 0.000 0.289 143 L C -1.035 175.845 176.870 0.016 0.000 1.044 143 L CA -0.141 54.632 54.840 -0.113 0.000 0.807 143 L CB 1.451 43.477 42.059 -0.055 0.000 1.192 143 L HN 0.406 nan 8.230 nan 0.000 0.425 144 V N 5.602 125.584 119.914 0.114 0.000 2.294 144 V HA 0.307 4.422 4.120 -0.009 0.000 0.272 144 V C 0.275 176.417 176.094 0.080 0.000 1.027 144 V CA -0.741 61.628 62.300 0.114 0.000 0.823 144 V CB 0.514 32.450 31.823 0.189 0.000 1.030 144 V HN 0.750 nan 8.190 nan 0.000 0.457 145 E N 6.791 127.014 120.200 0.038 0.000 2.413 145 E HA 0.141 4.486 4.350 -0.009 0.000 0.263 145 E C -2.204 174.411 176.600 0.025 0.000 1.015 145 E CA -1.376 55.038 56.400 0.023 0.000 0.916 145 E CB 0.569 30.273 29.700 0.005 0.000 0.947 145 E HN 0.434 nan 8.360 nan 0.000 0.440 146 P HA -0.035 nan 4.420 nan 0.000 0.269 146 P C -0.016 177.293 177.300 0.015 0.000 1.215 146 P CA 0.041 63.155 63.100 0.024 0.000 0.780 146 P CB 0.806 32.520 31.700 0.024 0.000 0.898 147 K N 1.181 121.591 120.400 0.017 0.000 2.089 147 K HA -0.196 4.119 4.320 -0.009 0.000 0.210 147 K C 1.774 178.378 176.600 0.005 0.000 1.048 147 K CA 1.812 58.104 56.287 0.008 0.000 0.926 147 K CB -0.108 32.401 32.500 0.015 0.000 0.714 147 K HN 0.610 nan 8.250 nan 0.000 0.448 148 E N 0.698 120.906 120.200 0.013 0.000 2.482 148 E HA -0.017 4.327 4.350 -0.009 0.000 0.196 148 E C 0.743 177.348 176.600 0.008 0.000 1.047 148 E CA 0.871 57.279 56.400 0.013 0.000 0.869 148 E CB -0.188 29.524 29.700 0.021 0.000 0.836 148 E HN 0.252 nan 8.360 nan 0.000 0.520 149 G N 0.666 109.469 108.800 0.005 0.000 2.795 149 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.664 149 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.664 149 G C -0.631 174.274 174.900 0.008 0.000 1.381 149 G CA -0.181 44.920 45.100 0.002 0.000 0.853 149 G HN 0.204 nan 8.290 nan 0.000 0.545 150 L N 0.498 121.725 121.223 0.007 0.000 2.375 150 L HA 0.712 5.047 4.340 -0.009 0.000 0.268 150 L C 1.358 178.236 176.870 0.014 0.000 1.058 150 L CA -0.567 54.278 54.840 0.009 0.000 0.803 150 L CB 1.503 43.566 42.059 0.006 0.000 1.212 150 L HN 1.249 nan 8.230 nan 0.000 0.451 151 A N 2.242 125.076 122.820 0.024 0.000 2.540 151 A HA 0.357 4.671 4.320 -0.009 0.000 0.239 151 A C -2.222 175.362 177.584 -0.001 0.000 1.061 151 A CA -0.722 51.325 52.037 0.017 0.000 0.758 151 A CB -0.838 18.180 19.000 0.031 0.000 0.991 151 A HN 0.451 nan 8.150 nan 0.000 0.502 152 P HA 0.372 nan 4.420 nan 0.000 0.271 152 P C -0.452 176.828 177.300 -0.035 0.000 1.216 152 P CA -0.098 62.989 63.100 -0.023 0.000 0.776 152 P CB 0.855 32.542 31.700 -0.022 0.000 0.881 153 V N -1.146 118.735 119.914 -0.055 0.000 3.141 153 V HA 0.455 4.569 4.120 -0.009 0.000 0.312 153 V C 0.406 176.446 176.094 -0.089 0.000 1.157 153 V CA -0.607 61.647 62.300 -0.077 0.000 1.041 153 V CB 2.187 33.945 31.823 -0.110 0.000 1.071 153 V HN 0.282 nan 8.190 nan 0.000 0.441 154 D N 0.424 120.767 120.400 -0.095 0.000 2.162 154 D HA 0.068 4.703 4.640 -0.009 0.000 0.203 154 D C 0.381 176.603 176.300 -0.131 0.000 0.967 154 D CA 1.212 55.158 54.000 -0.091 0.000 0.840 154 D CB 0.211 40.970 40.800 -0.067 0.000 0.972 154 D HN 0.437 nan 8.370 nan 0.000 0.482 155 R N 0.770 121.160 120.500 -0.183 0.000 2.574 155 R HA 0.458 4.793 4.340 -0.009 0.000 0.288 155 R C -0.655 175.409 176.300 -0.392 0.000 1.004 155 R CA -0.372 55.540 56.100 -0.314 0.000 0.895 155 R CB 2.042 32.207 30.300 -0.225 0.000 1.191 155 R HN -0.007 nan 8.270 nan 0.000 0.444 156 E N 2.179 122.064 120.200 -0.526 0.000 2.210 156 E HA 0.455 4.800 4.350 -0.009 0.000 0.266 156 E C -1.159 175.123 176.600 -0.529 0.000 0.883 156 E CA -0.509 55.681 56.400 -0.351 0.000 0.761 156 E CB 2.124 31.764 29.700 -0.100 0.000 1.156 156 E HN 0.395 nan 8.360 nan 0.000 0.412 157 Y N 0.925 121.257 120.300 0.054 0.000 2.545 157 Y HA 0.369 4.913 4.550 -0.010 0.000 0.348 157 Y C -1.071 174.963 175.900 0.224 0.000 1.002 157 Y CA -1.248 56.906 58.100 0.090 0.000 1.039 157 Y CB 1.702 40.191 38.460 0.049 0.000 1.271 157 Y HN 0.494 nan 8.280 nan 0.000 0.467 158 Y N 3.436 123.879 120.300 0.238 0.000 2.328 158 Y HA 0.737 5.281 4.550 -0.011 0.000 0.333 158 Y C -2.133 173.891 175.900 0.206 0.000 0.958 158 Y CA -1.996 56.236 58.100 0.220 0.000 1.167 158 Y CB 0.485 39.030 38.460 0.142 0.000 1.151 158 Y HN 0.521 nan 8.280 nan 0.000 0.470 159 L N 6.223 127.570 121.223 0.207 0.000 2.422 159 L HA 0.772 5.107 4.340 -0.009 0.000 0.264 159 L C -1.107 175.818 176.870 0.092 0.000 0.984 159 L CA -0.928 53.928 54.840 0.026 0.000 0.819 159 L CB 2.342 44.416 42.059 0.025 0.000 1.330 159 L HN 0.335 nan 8.230 nan 0.000 0.410 160 V N 1.411 121.380 119.914 0.092 0.000 2.577 160 V HA 0.421 4.535 4.120 -0.009 0.000 0.303 160 V C -0.358 175.849 176.094 0.188 0.000 1.042 160 V CA -0.639 61.744 62.300 0.138 0.000 0.872 160 V CB 1.715 33.622 31.823 0.139 0.000 0.998 160 V HN 0.819 nan 8.190 nan 0.000 0.423 161 Q N 2.134 122.000 119.800 0.110 0.000 2.293 161 Q HA 0.637 4.972 4.340 -0.009 0.000 0.251 161 Q C 0.003 175.918 176.000 -0.142 0.000 0.930 161 Q CA -0.034 55.723 55.803 -0.076 0.000 0.893 161 Q CB 1.574 30.218 28.738 -0.156 0.000 1.215 161 Q HN 0.975 nan 8.270 nan 0.000 0.425 162 G N 2.490 111.254 108.800 -0.060 0.000 2.667 162 G HA2 0.331 4.285 3.960 -0.009 0.000 0.298 162 G HA3 0.331 4.285 3.960 -0.009 0.000 0.298 162 G C -1.685 173.190 174.900 -0.042 0.000 1.377 162 G CA -0.741 44.302 45.100 -0.095 0.000 0.964 162 G HN 0.762 nan 8.290 nan 0.000 0.493 163 D N 0.269 120.555 120.400 -0.190 0.000 2.193 163 D HA 0.561 5.195 4.640 -0.009 0.000 0.244 163 D C -1.050 174.977 176.300 -0.456 0.000 1.064 163 D CA -0.261 53.620 54.000 -0.198 0.000 0.845 163 D CB 2.049 42.756 40.800 -0.155 0.000 1.148 163 D HN 0.119 nan 8.370 nan 0.000 0.464 164 F N 0.565 120.299 119.950 -0.360 0.000 2.546 164 F HA 0.404 4.925 4.527 -0.009 0.000 0.320 164 F C -0.741 174.764 175.800 -0.492 0.000 1.076 164 F CA -1.008 56.817 58.000 -0.291 0.000 0.928 164 F CB 1.918 40.762 39.000 -0.260 0.000 1.189 164 F HN 0.202 nan 8.300 nan 0.000 0.465 165 Y N 0.370 120.872 120.300 0.336 0.000 2.327 165 Y HA 0.474 5.018 4.550 -0.010 0.000 0.325 165 Y C -0.034 176.010 175.900 0.239 0.000 0.999 165 Y CA -1.141 57.094 58.100 0.226 0.000 1.195 165 Y CB 1.881 40.411 38.460 0.117 0.000 1.132 165 Y HN 0.550 nan 8.280 nan 0.000 0.455 166 T N -1.673 113.061 114.554 0.300 0.000 2.912 166 T HA 0.351 4.696 4.350 -0.009 0.000 0.288 166 T C 0.878 175.662 174.700 0.140 0.000 1.030 166 T CA -1.065 61.197 62.100 0.270 0.000 1.020 166 T CB 2.329 71.384 68.868 0.311 0.000 1.056 166 T HN 0.583 nan 8.240 nan 0.000 0.480 167 K N 1.926 122.381 120.400 0.092 0.000 2.074 167 K HA 0.050 4.365 4.320 -0.009 0.000 0.209 167 K C 1.225 177.856 176.600 0.051 0.000 1.048 167 K CA 1.467 57.779 56.287 0.040 0.000 0.926 167 K CB -0.827 31.687 32.500 0.023 0.000 0.713 167 K HN 0.836 nan 8.250 nan 0.000 0.444 168 G N 0.207 109.051 108.800 0.073 0.000 2.547 168 G HA2 0.159 4.114 3.960 -0.009 0.000 0.291 168 G HA3 0.159 4.114 3.960 -0.009 0.000 0.291 168 G C -0.762 174.181 174.900 0.072 0.000 1.211 168 G CA -0.693 44.445 45.100 0.064 0.000 0.950 168 G HN 0.130 nan 8.290 nan 0.000 0.504 169 E N -0.590 119.644 120.200 0.056 0.000 2.374 169 E HA 0.127 4.472 4.350 -0.009 0.000 0.260 169 E C -0.022 176.614 176.600 0.061 0.000 1.101 169 E CA -0.702 55.730 56.400 0.054 0.000 0.907 169 E CB 0.910 30.640 29.700 0.051 0.000 1.014 169 E HN 0.308 nan 8.360 nan 0.000 0.427 170 F N 0.813 120.650 119.950 -0.188 0.000 2.604 170 F HA 0.032 4.553 4.527 -0.009 0.000 0.390 170 F C 1.531 177.299 175.800 -0.055 0.000 1.053 170 F CA 1.949 59.754 58.000 -0.325 0.000 1.256 170 F CB 0.160 38.911 39.000 -0.415 0.000 0.996 170 F HN 0.619 nan 8.300 nan 0.000 0.564 171 G N 3.584 112.144 108.800 -0.399 0.000 2.179 171 G HA2 -0.356 3.599 3.960 -0.009 0.000 0.260 171 G HA3 -0.356 3.599 3.960 -0.009 0.000 0.260 171 G C 0.253 175.139 174.900 -0.024 0.000 0.977 171 G CA 0.218 45.204 45.100 -0.190 0.000 0.641 171 G HN 0.882 nan 8.290 nan 0.000 0.533 172 E N 1.223 121.432 120.200 0.015 0.000 2.265 172 E HA 0.540 4.885 4.350 -0.009 0.000 0.272 172 E C 0.997 177.607 176.600 0.016 0.000 1.067 172 E CA 0.026 56.444 56.400 0.029 0.000 0.900 172 E CB 0.269 29.994 29.700 0.042 0.000 1.017 172 E HN 0.769 nan 8.360 nan 0.000 0.431 173 A N 3.880 126.707 122.820 0.011 0.000 2.498 173 A HA 0.526 4.841 4.320 -0.009 0.000 0.239 173 A C 0.699 178.287 177.584 0.006 0.000 1.068 173 A CA 0.721 52.760 52.037 0.003 0.000 0.766 173 A CB 0.212 19.215 19.000 0.005 0.000 1.003 173 A HN 0.928 nan 8.150 nan 0.000 0.497 174 G N -0.474 108.327 108.800 0.001 0.000 2.347 174 G HA2 0.413 4.368 3.960 -0.009 0.000 0.341 174 G HA3 0.413 4.368 3.960 -0.009 0.000 0.341 174 G C -1.223 173.676 174.900 -0.002 0.000 1.287 174 G CA -0.366 44.735 45.100 0.002 0.000 0.984 174 G HN 1.814 nan 8.290 nan 0.000 0.526 175 L N 1.155 122.374 121.223 -0.006 0.000 2.268 175 L HA 0.551 4.886 4.340 -0.009 0.000 0.289 175 L C 0.246 177.107 176.870 -0.014 0.000 1.064 175 L CA -0.611 54.218 54.840 -0.019 0.000 0.824 175 L CB 0.741 42.783 42.059 -0.028 0.000 1.202 175 L HN 0.487 nan 8.230 nan 0.000 0.433 176 Q N 6.945 126.749 119.800 0.007 0.000 2.279 176 Q HA 0.426 4.760 4.340 -0.009 0.000 0.256 176 Q C -2.242 173.768 176.000 0.018 0.000 0.937 176 Q CA -1.744 54.094 55.803 0.058 0.000 0.933 176 Q CB 1.195 30.017 28.738 0.140 0.000 1.189 176 Q HN 0.482 nan 8.270 nan 0.000 0.417 177 P HA 0.151 nan 4.420 nan 0.000 0.276 177 P C -0.461 176.905 177.300 0.110 0.000 1.244 177 P CA -0.625 62.460 63.100 -0.026 0.000 0.801 177 P CB 0.464 32.163 31.700 -0.002 0.000 1.006 178 F N 1.510 121.417 119.950 -0.071 0.000 2.529 178 F HA 0.177 4.699 4.527 -0.009 0.000 0.365 178 F C 0.296 176.143 175.800 0.079 0.000 1.102 178 F CA 0.046 58.095 58.000 0.082 0.000 1.271 178 F CB 0.090 39.050 39.000 -0.066 0.000 1.120 178 F HN 0.147 nan 8.300 nan 0.000 0.579 179 D N 7.105 127.110 120.400 -0.658 0.000 2.461 179 D HA 0.079 4.714 4.640 -0.009 0.000 0.240 179 D C 0.791 176.503 176.300 -0.981 0.000 1.094 179 D CA -0.277 53.374 54.000 -0.582 0.000 0.868 179 D CB 1.101 41.791 40.800 -0.185 0.000 1.062 179 D HN 0.887 nan 8.370 nan 0.000 0.530 180 M N 3.215 122.233 119.600 -0.971 0.000 2.229 180 M HA -0.099 4.376 4.480 -0.009 0.000 0.264 180 M C 1.644 177.746 176.300 -0.330 0.000 1.063 180 M CA 1.320 56.238 55.300 -0.638 0.000 1.114 180 M CB 0.260 32.751 32.600 -0.181 0.000 1.387 180 M HN 0.423 nan 8.290 nan 0.000 0.420 181 A N 0.826 123.499 122.820 -0.244 0.000 1.883 181 A HA -0.213 4.102 4.320 -0.009 0.000 0.217 181 A C 2.060 179.556 177.584 -0.146 0.000 1.186 181 A CA 2.023 53.972 52.037 -0.148 0.000 0.624 181 A CB -0.578 18.361 19.000 -0.101 0.000 0.822 181 A HN 0.568 nan 8.150 nan 0.000 0.444 182 K N -0.438 119.873 120.400 -0.149 0.000 2.057 182 K HA -0.034 4.281 4.320 -0.009 0.000 0.207 182 K C 2.329 178.781 176.600 -0.247 0.000 1.049 182 K CA 1.081 57.333 56.287 -0.058 0.000 0.931 182 K CB -0.318 32.255 32.500 0.122 0.000 0.714 182 K HN 0.445 nan 8.250 nan 0.000 0.440 183 A N 1.490 123.939 122.820 -0.619 0.000 1.902 183 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 183 A C 2.102 179.380 177.584 -0.510 0.000 1.181 183 A CA 1.259 52.596 52.037 -1.166 0.000 0.623 183 A CB -0.575 17.982 19.000 -0.738 0.000 0.818 183 A HN 0.175 nan 8.150 nan 0.000 0.443 184 I N -0.159 120.248 120.570 -0.272 0.000 2.286 184 I HA -0.203 3.961 4.170 -0.009 0.000 0.248 184 I C 1.198 177.253 176.117 -0.104 0.000 1.115 184 I CA 1.358 62.574 61.300 -0.139 0.000 1.392 184 I CB -0.364 37.584 38.000 -0.088 0.000 1.065 184 I HN 0.225 nan 8.210 nan 0.000 0.418 185 D N 0.829 121.168 120.400 -0.103 0.000 2.363 185 D HA -0.062 4.573 4.640 -0.009 0.000 0.220 185 D C 0.354 176.646 176.300 -0.013 0.000 0.994 185 D CA 0.377 54.349 54.000 -0.047 0.000 0.890 185 D CB -0.078 40.704 40.800 -0.031 0.000 0.906 185 D HN 0.334 nan 8.370 nan 0.000 0.530 186 E N 0.333 120.516 120.200 -0.028 0.000 2.513 186 E HA -0.206 4.139 4.350 -0.009 0.000 0.257 186 E C -0.545 176.178 176.600 0.205 0.000 1.098 186 E CA 0.372 56.825 56.400 0.088 0.000 0.752 186 E CB -1.295 28.439 29.700 0.057 0.000 1.324 186 E HN 0.125 nan 8.360 nan 0.000 0.403 187 D N 0.527 121.097 120.400 0.282 0.000 2.458 187 D HA 0.443 5.077 4.640 -0.009 0.000 0.258 187 D C -0.429 176.046 176.300 0.291 0.000 1.134 187 D CA -0.109 54.019 54.000 0.214 0.000 0.915 187 D CB 0.403 41.267 40.800 0.106 0.000 1.028 187 D HN 0.308 nan 8.370 nan 0.000 0.508 188 A N 2.805 125.699 122.820 0.123 0.000 2.388 188 A HA 0.270 4.585 4.320 -0.009 0.000 0.257 188 A C 0.992 178.491 177.584 -0.141 0.000 1.095 188 A CA -0.341 51.543 52.037 -0.255 0.000 0.791 188 A CB 0.608 19.412 19.000 -0.328 0.000 1.029 188 A HN 0.520 nan 8.150 nan 0.000 0.489 189 D N 0.043 120.349 120.400 -0.156 0.000 2.216 189 D HA 0.047 4.682 4.640 -0.009 0.000 0.208 189 D C -0.529 175.601 176.300 -0.284 0.000 0.960 189 D CA 1.679 55.578 54.000 -0.169 0.000 0.861 189 D CB 0.103 40.832 40.800 -0.119 0.000 0.985 189 D HN 0.633 nan 8.370 nan 0.000 0.493 190 Y N -0.155 120.165 120.300 0.032 0.000 2.462 190 Y HA 0.451 4.995 4.550 -0.010 0.000 0.346 190 Y C -0.224 175.694 175.900 0.029 0.000 0.976 190 Y CA -0.982 57.179 58.100 0.101 0.000 1.044 190 Y CB 2.371 40.851 38.460 0.033 0.000 1.230 190 Y HN -0.406 nan 8.280 nan 0.000 0.455 191 V N 4.068 124.079 119.914 0.161 0.000 2.483 191 V HA 0.740 4.855 4.120 -0.009 0.000 0.297 191 V C -0.773 175.316 176.094 -0.008 0.000 1.027 191 V CA -0.799 61.527 62.300 0.043 0.000 0.855 191 V CB 1.573 33.365 31.823 -0.051 0.000 0.995 191 V HN 0.637 nan 8.190 nan 0.000 0.424 192 V N 1.302 121.194 119.914 -0.036 0.000 3.114 192 V HA 0.753 4.867 4.120 -0.009 0.000 0.308 192 V C -1.218 174.723 176.094 -0.254 0.000 1.168 192 V CA -0.952 61.292 62.300 -0.092 0.000 1.015 192 V CB 2.266 34.103 31.823 0.024 0.000 1.050 192 V HN 0.480 nan 8.190 nan 0.000 0.433 193 F N 1.688 121.689 119.950 0.085 0.000 2.399 193 F HA 0.612 5.133 4.527 -0.011 0.000 0.334 193 F C 1.055 176.873 175.800 0.031 0.000 1.097 193 F CA -0.352 57.690 58.000 0.070 0.000 1.076 193 F CB 0.853 39.890 39.000 0.062 0.000 1.162 193 F HN 0.723 nan 8.300 nan 0.000 0.495 194 N N 1.851 120.673 118.700 0.202 0.000 2.727 194 N HA -0.191 4.544 4.740 -0.009 0.000 0.249 194 N C 0.921 176.416 175.510 -0.025 0.000 1.048 194 N CA 1.240 54.324 53.050 0.056 0.000 0.714 194 N CB -1.247 37.243 38.487 0.005 0.000 0.959 194 N HN 1.115 nan 8.380 nan 0.000 0.544 195 G N -2.258 106.545 108.800 0.006 0.000 2.199 195 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.254 195 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.254 195 G C 0.020 174.671 174.900 -0.416 0.000 0.982 195 G CA 1.107 46.074 45.100 -0.223 0.000 0.632 195 G HN 1.780 nan 8.290 nan 0.000 0.529 196 S N -2.190 113.367 115.700 -0.239 0.000 2.595 196 S HA 0.613 5.078 4.470 -0.009 0.000 0.270 196 S C -0.563 173.978 174.600 -0.099 0.000 1.145 196 S CA -0.267 57.791 58.200 -0.237 0.000 0.825 196 S CB 1.876 64.944 63.200 -0.220 0.000 1.107 196 S HN 1.313 nan 8.310 nan 0.000 0.461 197 V N 1.948 121.819 119.914 -0.073 0.000 2.585 197 V HA 0.486 4.601 4.120 -0.009 0.000 0.296 197 V C 1.733 177.840 176.094 0.022 0.000 1.035 197 V CA 1.275 63.599 62.300 0.040 0.000 1.084 197 V CB -0.105 31.785 31.823 0.112 0.000 0.953 197 V HN 2.127 nan 8.190 nan 0.000 0.483 198 G N 4.132 112.961 108.800 0.048 0.000 2.153 198 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.252 198 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.252 198 G C 1.082 175.988 174.900 0.010 0.000 0.994 198 G CA 0.914 46.033 45.100 0.033 0.000 0.698 198 G HN 1.189 nan 8.290 nan 0.000 0.521 199 S N -1.482 114.221 115.700 0.005 0.000 2.399 199 S HA 0.050 4.515 4.470 -0.009 0.000 0.231 199 S C 1.574 176.169 174.600 -0.009 0.000 1.022 199 S CA 2.163 60.352 58.200 -0.017 0.000 0.983 199 S CB 0.042 63.228 63.200 -0.023 0.000 0.803 199 S HN 1.610 nan 8.310 nan 0.000 0.480 200 T N 1.472 116.031 114.554 0.009 0.000 3.633 200 T HA 0.414 4.758 4.350 -0.009 0.000 0.278 200 T C -0.178 174.510 174.700 -0.021 0.000 0.991 200 T CA -0.043 62.046 62.100 -0.017 0.000 1.036 200 T CB -0.133 68.714 68.868 -0.035 0.000 1.148 200 T HN 0.600 nan 8.240 nan 0.000 0.501 201 T N -1.802 112.748 114.554 -0.007 0.000 2.926 201 T HA 0.684 5.029 4.350 -0.009 0.000 0.289 201 T C -0.197 174.501 174.700 -0.004 0.000 1.054 201 T CA -0.239 61.859 62.100 -0.004 0.000 1.015 201 T CB 1.817 70.693 68.868 0.015 0.000 1.167 201 T HN 0.173 nan 8.240 nan 0.000 0.526 202 D N 0.949 121.348 120.400 -0.001 0.000 3.771 202 D HA -0.240 4.395 4.640 -0.009 0.000 0.145 202 D C 1.530 177.829 176.300 -0.003 0.000 0.892 202 D CA 1.685 55.686 54.000 0.002 0.000 1.080 202 D CB -0.919 39.886 40.800 0.009 0.000 0.498 202 D HN 0.889 nan 8.370 nan 0.000 0.499 203 E N 1.397 121.597 120.200 -0.000 0.000 2.338 203 E HA -0.147 4.198 4.350 -0.009 0.000 0.197 203 E C 0.698 177.295 176.600 -0.006 0.000 1.007 203 E CA 1.026 57.425 56.400 -0.000 0.000 0.849 203 E CB -0.390 29.312 29.700 0.003 0.000 0.774 203 E HN 0.395 nan 8.360 nan 0.000 0.506 204 N N 1.189 119.882 118.700 -0.012 0.000 2.276 204 N HA 0.068 4.803 4.740 -0.009 0.000 0.212 204 N C -0.346 175.138 175.510 -0.044 0.000 1.127 204 N CA 0.035 53.072 53.050 -0.021 0.000 0.834 204 N CB 0.562 39.038 38.487 -0.018 0.000 1.014 204 N HN 0.001 nan 8.380 nan 0.000 0.491 205 S N 0.813 116.485 115.700 -0.047 0.000 2.579 205 S HA 0.206 4.670 4.470 -0.009 0.000 0.275 205 S C 0.895 175.405 174.600 -0.149 0.000 1.345 205 S CA -0.419 57.733 58.200 -0.079 0.000 1.031 205 S CB 0.947 64.118 63.200 -0.048 0.000 0.892 205 S HN 0.159 nan 8.310 nan 0.000 0.529 206 L N 2.049 123.112 121.223 -0.268 0.000 2.467 206 L HA 0.351 4.686 4.340 -0.009 0.000 0.270 206 L C 0.885 177.602 176.870 -0.254 0.000 1.205 206 L CA -0.312 54.194 54.840 -0.558 0.000 0.828 206 L CB -0.099 41.441 42.059 -0.865 0.000 1.101 206 L HN 0.733 nan 8.230 nan 0.000 0.479 207 T N -0.869 113.608 114.554 -0.128 0.000 2.900 207 T HA 0.871 5.216 4.350 -0.009 0.000 0.295 207 T C -0.638 174.175 174.700 0.188 0.000 1.044 207 T CA -0.587 61.556 62.100 0.070 0.000 0.995 207 T CB 2.303 71.220 68.868 0.082 0.000 1.072 207 T HN 0.879 nan 8.240 nan 0.000 0.473 208 A N 1.700 124.601 122.820 0.135 0.000 2.568 208 A HA 0.863 5.178 4.320 -0.009 0.000 0.291 208 A C -1.469 176.163 177.584 0.079 0.000 1.159 208 A CA -1.176 50.929 52.037 0.114 0.000 0.679 208 A CB 1.414 20.476 19.000 0.103 0.000 1.285 208 A HN 0.863 nan 8.150 nan 0.000 0.428 209 K N 0.262 120.694 120.400 0.053 0.000 2.318 209 K HA 0.582 4.897 4.320 -0.009 0.000 0.249 209 K C -0.891 175.730 176.600 0.034 0.000 0.942 209 K CA -0.882 55.431 56.287 0.044 0.000 0.808 209 K CB 2.261 34.779 32.500 0.031 0.000 1.189 209 K HN 0.439 nan 8.250 nan 0.000 0.428 210 V N 2.152 122.090 119.914 0.040 0.000 2.681 210 V HA -0.051 4.064 4.120 -0.009 0.000 0.306 210 V C 1.429 177.533 176.094 0.017 0.000 1.077 210 V CA 2.043 64.362 62.300 0.032 0.000 1.224 210 V CB 0.055 31.902 31.823 0.039 0.000 0.879 210 V HN 1.183 nan 8.190 nan 0.000 0.494 211 G N 3.300 112.107 108.800 0.011 0.000 2.213 211 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.236 211 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.236 211 G C 0.074 174.970 174.900 -0.006 0.000 0.991 211 G CA 0.173 45.275 45.100 0.004 0.000 0.629 211 G HN 0.680 nan 8.290 nan 0.000 0.517 212 E N 1.026 121.219 120.200 -0.011 0.000 2.373 212 E HA 0.464 4.809 4.350 -0.009 0.000 0.263 212 E C -0.095 176.473 176.600 -0.054 0.000 1.073 212 E CA 0.148 56.531 56.400 -0.029 0.000 0.894 212 E CB 0.666 30.350 29.700 -0.027 0.000 1.008 212 E HN 0.151 nan 8.360 nan 0.000 0.420 213 T N 1.689 116.199 114.554 -0.074 0.000 2.806 213 T HA 0.306 4.650 4.350 -0.009 0.000 0.290 213 T C -0.337 174.249 174.700 -0.189 0.000 0.966 213 T CA -0.576 61.454 62.100 -0.117 0.000 1.060 213 T CB 0.860 69.676 68.868 -0.085 0.000 0.927 213 T HN 0.086 nan 8.240 nan 0.000 0.485 214 V N 3.873 123.586 119.914 -0.336 0.000 2.495 214 V HA 0.596 4.710 4.120 -0.009 0.000 0.298 214 V C 0.056 175.858 176.094 -0.486 0.000 1.031 214 V CA -0.973 61.069 62.300 -0.431 0.000 0.871 214 V CB 1.799 33.243 31.823 -0.631 0.000 0.988 214 V HN 0.737 nan 8.190 nan 0.000 0.432 215 R N 4.223 124.510 120.500 -0.355 0.000 2.534 215 R HA 0.744 5.079 4.340 -0.009 0.000 0.301 215 R C -1.705 174.392 176.300 -0.338 0.000 0.961 215 R CA -0.567 55.311 56.100 -0.370 0.000 0.871 215 R CB 1.332 31.393 30.300 -0.398 0.000 1.170 215 R HN 0.723 nan 8.270 nan 0.000 0.446 216 L N 5.108 126.163 121.223 -0.280 0.000 2.313 216 L HA 0.432 4.767 4.340 -0.009 0.000 0.283 216 L C -1.025 175.700 176.870 -0.242 0.000 1.013 216 L CA -0.957 53.814 54.840 -0.116 0.000 0.816 216 L CB 1.528 43.630 42.059 0.073 0.000 1.236 216 L HN 0.661 nan 8.230 nan 0.000 0.419 217 Y N 4.293 124.629 120.300 0.059 0.000 2.535 217 Y HA 0.323 4.868 4.550 -0.008 0.000 0.349 217 Y C 0.225 176.196 175.900 0.118 0.000 0.992 217 Y CA -0.420 57.741 58.100 0.101 0.000 1.248 217 Y CB 0.818 39.418 38.460 0.233 0.000 1.124 217 Y HN 0.360 nan 8.280 nan 0.000 0.520 218 I N 3.843 124.453 120.570 0.067 0.000 2.355 218 I HA 0.601 4.766 4.170 -0.009 0.000 0.288 218 I C 0.057 176.151 176.117 -0.038 0.000 0.999 218 I CA -0.104 61.142 61.300 -0.090 0.000 1.163 218 I CB 0.703 38.369 38.000 -0.557 0.000 1.316 218 I HN 0.658 nan 8.210 nan 0.000 0.454 219 G N 5.431 114.258 108.800 0.045 0.000 2.509 219 G HA2 0.348 4.302 3.960 -0.009 0.000 0.328 219 G HA3 0.348 4.302 3.960 -0.009 0.000 0.328 219 G C -1.047 173.835 174.900 -0.031 0.000 1.194 219 G CA -0.547 44.564 45.100 0.018 0.000 0.967 219 G HN 0.591 nan 8.290 nan 0.000 0.488 220 N N -0.441 118.215 118.700 -0.074 0.000 2.540 220 N HA 0.328 5.063 4.740 -0.009 0.000 0.275 220 N C 0.983 176.348 175.510 -0.241 0.000 1.053 220 N CA -0.102 52.870 53.050 -0.129 0.000 0.876 220 N CB 1.521 39.968 38.487 -0.066 0.000 1.284 220 N HN 0.479 nan 8.380 nan 0.000 0.518 221 G N 1.314 109.802 108.800 -0.519 0.000 2.650 221 G HA2 0.303 4.258 3.960 -0.009 0.000 0.214 221 G HA3 0.303 4.258 3.960 -0.009 0.000 0.214 221 G C 0.900 175.470 174.900 -0.550 0.000 1.136 221 G CA 0.528 45.127 45.100 -0.836 0.000 0.789 221 G HN 1.013 nan 8.290 nan 0.000 0.536 222 G N 0.816 109.391 108.800 -0.375 0.000 2.531 222 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.274 222 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.274 222 G C -0.622 174.162 174.900 -0.194 0.000 1.159 222 G CA 0.452 45.433 45.100 -0.198 0.000 0.969 222 G HN 0.233 nan 8.290 nan 0.000 0.554 223 P HA -0.028 nan 4.420 nan 0.000 0.218 223 P C 1.119 178.412 177.300 -0.012 0.000 1.149 223 P CA 1.955 65.035 63.100 -0.033 0.000 0.817 223 P CB -0.068 31.644 31.700 0.020 0.000 0.785 224 N N -1.177 117.549 118.700 0.044 0.000 2.445 224 N HA 0.141 4.876 4.740 -0.009 0.000 0.204 224 N C 0.839 176.373 175.510 0.039 0.000 1.098 224 N CA 0.157 53.237 53.050 0.050 0.000 0.859 224 N CB 0.234 38.779 38.487 0.097 0.000 1.249 224 N HN 0.158 nan 8.380 nan 0.000 0.462 225 L N 1.509 122.753 121.223 0.035 0.000 2.399 225 L HA 0.375 4.710 4.340 -0.009 0.000 0.266 225 L C -0.005 176.874 176.870 0.015 0.000 1.114 225 L CA -0.601 54.256 54.840 0.028 0.000 0.804 225 L CB 1.595 43.667 42.059 0.022 0.000 1.146 225 L HN -0.279 nan 8.230 nan 0.000 0.451 226 V N 1.295 121.228 119.914 0.032 0.000 2.427 226 V HA 0.203 4.317 4.120 -0.009 0.000 0.286 226 V C 0.225 176.359 176.094 0.068 0.000 1.034 226 V CA -0.319 62.007 62.300 0.043 0.000 0.893 226 V CB 1.692 33.544 31.823 0.048 0.000 0.982 226 V HN 0.792 nan 8.190 nan 0.000 0.452 227 S N 3.097 118.852 115.700 0.091 0.000 2.499 227 S HA 0.293 4.758 4.470 -0.009 0.000 0.279 227 S C 0.333 175.059 174.600 0.210 0.000 1.219 227 S CA -0.453 57.841 58.200 0.157 0.000 1.062 227 S CB 0.795 64.120 63.200 0.208 0.000 0.978 227 S HN 0.748 nan 8.310 nan 0.000 0.489 228 S N 5.271 121.105 115.700 0.224 0.000 3.363 228 S HA 0.275 4.740 4.470 -0.009 0.000 0.267 228 S C -0.541 174.268 174.600 0.347 0.000 1.288 228 S CA -0.435 57.911 58.200 0.242 0.000 0.948 228 S CB -0.697 62.615 63.200 0.186 0.000 1.397 228 S HN 0.637 nan 8.310 nan 0.000 0.493 229 F N 4.009 124.113 119.950 0.257 0.000 2.438 229 F HA 0.462 4.981 4.527 -0.014 0.000 0.356 229 F C 0.115 176.201 175.800 0.476 0.000 1.099 229 F CA -0.260 57.939 58.000 0.333 0.000 1.185 229 F CB 0.406 39.563 39.000 0.261 0.000 1.115 229 F HN 0.547 nan 8.300 nan 0.000 0.526 230 H N 3.552 122.354 119.070 -0.448 0.000 2.996 230 H HA 0.643 5.192 4.556 -0.012 0.000 0.368 230 H C -1.919 173.091 175.328 -0.530 0.000 1.185 230 H CA -0.821 55.044 56.048 -0.305 0.000 1.160 230 H CB 1.824 31.573 29.762 -0.021 0.000 1.820 230 H HN 0.395 nan 8.280 nan 0.000 0.547 231 V N 6.083 125.340 119.914 -1.095 0.000 2.350 231 V HA 0.250 4.365 4.120 -0.009 0.000 0.285 231 V C 0.332 175.843 176.094 -0.973 0.000 1.014 231 V CA -0.682 61.128 62.300 -0.817 0.000 0.831 231 V CB 0.966 32.428 31.823 -0.601 0.000 1.000 231 V HN 0.685 nan 8.190 nan 0.000 0.433 232 I N 4.903 125.150 120.570 -0.539 0.000 2.662 232 I HA 0.264 4.429 4.170 -0.009 0.000 0.285 232 I C 1.464 177.520 176.117 -0.102 0.000 1.161 232 I CA 1.436 62.602 61.300 -0.222 0.000 1.415 232 I CB 0.224 38.115 38.000 -0.181 0.000 1.385 232 I HN 0.951 nan 8.210 nan 0.000 0.552 233 G N 4.012 112.789 108.800 -0.038 0.000 2.175 233 G HA2 -0.174 3.781 3.960 -0.009 0.000 0.244 233 G HA3 -0.174 3.781 3.960 -0.009 0.000 0.244 233 G C 0.051 174.973 174.900 0.036 0.000 0.982 233 G CA -0.383 44.768 45.100 0.084 0.000 0.641 233 G HN 0.565 nan 8.290 nan 0.000 0.527 234 E N -0.747 119.289 120.200 -0.274 0.000 2.392 234 E HA 0.776 5.121 4.350 -0.009 0.000 0.269 234 E C -0.440 175.813 176.600 -0.578 0.000 0.924 234 E CA -0.667 55.422 56.400 -0.518 0.000 0.784 234 E CB 2.072 31.200 29.700 -0.954 0.000 1.292 234 E HN 0.269 nan 8.360 nan 0.000 0.447 235 I N 1.120 121.394 120.570 -0.492 0.000 2.545 235 I HA 0.315 4.480 4.170 -0.009 0.000 0.292 235 I C -0.419 175.517 176.117 -0.301 0.000 1.040 235 I CA -0.748 60.301 61.300 -0.417 0.000 1.068 235 I CB 1.342 39.241 38.000 -0.168 0.000 1.251 235 I HN 0.311 nan 8.210 nan 0.000 0.424 236 F N 4.364 124.287 119.950 -0.045 0.000 2.502 236 F HA 0.064 4.583 4.527 -0.013 0.000 0.371 236 F C 1.322 177.190 175.800 0.112 0.000 1.083 236 F CA -0.345 57.706 58.000 0.085 0.000 1.174 236 F CB 0.387 39.455 39.000 0.113 0.000 1.096 236 F HN 0.551 nan 8.300 nan 0.000 0.545 237 D N 1.427 122.035 120.400 0.346 0.000 2.117 237 D HA -0.055 4.580 4.640 -0.009 0.000 0.198 237 D C 0.575 177.055 176.300 0.299 0.000 0.982 237 D CA 1.394 55.548 54.000 0.256 0.000 0.828 237 D CB 0.171 41.095 40.800 0.207 0.000 0.967 237 D HN 0.389 nan 8.370 nan 0.000 0.464 238 T N 0.124 114.816 114.554 0.230 0.000 2.916 238 T HA 0.482 4.827 4.350 -0.009 0.000 0.298 238 T C -0.612 174.070 174.700 -0.030 0.000 1.031 238 T CA -0.628 61.492 62.100 0.035 0.000 0.993 238 T CB 3.004 71.873 68.868 0.002 0.000 1.045 238 T HN -0.345 nan 8.240 nan 0.000 0.454 239 V N 3.191 123.006 119.914 -0.166 0.000 2.487 239 V HA 0.382 4.497 4.120 -0.009 0.000 0.298 239 V C -1.165 174.782 176.094 -0.244 0.000 1.028 239 V CA -0.996 61.223 62.300 -0.136 0.000 0.860 239 V CB 1.248 33.035 31.823 -0.060 0.000 0.991 239 V HN 0.862 nan 8.190 nan 0.000 0.427 240 Y N 3.291 123.529 120.300 -0.104 0.000 2.539 240 Y HA 0.258 4.810 4.550 0.005 0.000 0.352 240 Y C 0.628 176.486 175.900 -0.071 0.000 1.004 240 Y CA -0.220 57.830 58.100 -0.083 0.000 1.278 240 Y CB 0.916 39.332 38.460 -0.073 0.000 1.136 240 Y HN 0.411 nan 8.280 nan 0.000 0.528 241 V N 4.984 124.909 119.914 0.018 0.000 2.458 241 V HA -0.131 3.984 4.120 -0.009 0.000 0.287 241 V C 0.754 176.867 176.094 0.030 0.000 1.009 241 V CA 0.195 62.502 62.300 0.011 0.000 1.091 241 V CB -0.152 31.667 31.823 -0.006 0.000 0.960 241 V HN 0.918 nan 8.190 nan 0.000 0.476 242 E N 3.595 123.809 120.200 0.023 0.000 2.805 242 E HA -0.328 4.016 4.350 -0.009 0.000 0.266 242 E C 1.299 177.898 176.600 -0.002 0.000 1.092 242 E CA 0.568 56.977 56.400 0.015 0.000 0.781 242 E CB -1.338 28.375 29.700 0.022 0.000 1.379 242 E HN 1.422 nan 8.360 nan 0.000 0.433 243 G N -1.659 107.144 108.800 0.005 0.000 2.179 243 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.260 243 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.260 243 G C 0.544 175.423 174.900 -0.035 0.000 0.977 243 G CA 0.390 45.465 45.100 -0.043 0.000 0.641 243 G HN 0.726 nan 8.290 nan 0.000 0.533 244 G N -0.142 108.677 108.800 0.032 0.000 2.508 244 G HA2 0.547 4.502 3.960 -0.009 0.000 0.278 244 G HA3 0.547 4.502 3.960 -0.009 0.000 0.278 244 G C 1.440 176.421 174.900 0.136 0.000 1.389 244 G CA 0.972 46.105 45.100 0.055 0.000 1.050 244 G HN 1.267 nan 8.290 nan 0.000 0.522 245 S N -1.479 114.293 115.700 0.119 0.000 2.461 245 S HA 0.072 4.537 4.470 -0.009 0.000 0.228 245 S C 1.040 175.721 174.600 0.134 0.000 1.005 245 S CA 0.001 58.296 58.200 0.157 0.000 0.942 245 S CB -0.178 63.083 63.200 0.102 0.000 0.776 245 S HN 0.229 nan 8.310 nan 0.000 0.514 246 L N 2.686 123.947 121.223 0.064 0.000 2.410 246 L HA 0.381 4.716 4.340 -0.009 0.000 0.273 246 L C -0.251 176.539 176.870 -0.133 0.000 1.152 246 L CA 0.410 55.240 54.840 -0.017 0.000 0.855 246 L CB 0.428 42.481 42.059 -0.011 0.000 1.129 246 L HN 0.149 nan 8.230 nan 0.000 0.463 247 K N 3.606 123.861 120.400 -0.242 0.000 2.235 247 K HA 0.368 4.682 4.320 -0.009 0.000 0.266 247 K C -0.649 175.666 176.600 -0.476 0.000 0.980 247 K CA -0.684 55.304 56.287 -0.500 0.000 0.849 247 K CB 1.100 33.252 32.500 -0.580 0.000 1.098 247 K HN 0.445 nan 8.250 nan 0.000 0.445 248 N N 1.722 120.141 118.700 -0.468 0.000 2.417 248 N HA 0.299 5.033 4.740 -0.009 0.000 0.300 248 N C -1.205 174.001 175.510 -0.506 0.000 1.102 248 N CA -0.357 52.483 53.050 -0.349 0.000 0.886 248 N CB 0.860 39.267 38.487 -0.133 0.000 1.203 248 N HN 0.493 nan 8.380 nan 0.000 0.496 249 H N 1.178 120.250 119.070 0.003 0.000 2.747 249 H HA 0.322 4.885 4.556 0.012 0.000 0.371 249 H C -0.327 175.030 175.328 0.049 0.000 1.161 249 H CA -0.457 55.606 56.048 0.025 0.000 1.167 249 H CB 0.947 30.713 29.762 0.007 0.000 1.732 249 H HN 0.668 nan 8.280 nan 0.000 0.544 250 N N -0.006 118.812 118.700 0.196 0.000 2.727 250 N HA -0.151 4.584 4.740 -0.009 0.000 0.251 250 N C -1.159 174.409 175.510 0.096 0.000 1.040 250 N CA 0.043 53.164 53.050 0.119 0.000 0.712 250 N CB -0.832 37.708 38.487 0.089 0.000 0.912 250 N HN 0.116 nan 8.380 nan 0.000 0.545 251 V N 1.273 121.271 119.914 0.140 0.000 2.398 251 V HA 0.133 4.247 4.120 -0.009 0.000 0.286 251 V C 1.444 177.575 176.094 0.062 0.000 1.026 251 V CA -0.428 61.965 62.300 0.155 0.000 0.868 251 V CB 1.768 33.748 31.823 0.262 0.000 0.982 251 V HN 0.384 nan 8.190 nan 0.000 0.443 252 Q N 3.013 122.816 119.800 0.004 0.000 2.137 252 Q HA 0.052 4.387 4.340 -0.009 0.000 0.198 252 Q C 0.052 176.056 176.000 0.007 0.000 0.960 252 Q CA 0.930 56.681 55.803 -0.086 0.000 0.847 252 Q CB 0.307 29.033 28.738 -0.020 0.000 0.915 252 Q HN 0.622 nan 8.270 nan 0.000 0.448 253 T N 1.452 116.108 114.554 0.170 0.000 3.172 253 T HA 0.395 4.740 4.350 -0.009 0.000 0.320 253 T C -1.200 173.688 174.700 0.314 0.000 1.085 253 T CA -0.669 61.599 62.100 0.280 0.000 1.052 253 T CB 2.010 70.928 68.868 0.083 0.000 1.107 253 T HN 0.280 nan 8.240 nan 0.000 0.458 254 T N 1.825 116.627 114.554 0.414 0.000 2.876 254 T HA 0.647 4.991 4.350 -0.009 0.000 0.289 254 T C -0.618 174.229 174.700 0.246 0.000 1.014 254 T CA -0.964 61.303 62.100 0.278 0.000 0.986 254 T CB 1.263 70.265 68.868 0.222 0.000 1.021 254 T HN 0.208 nan 8.240 nan 0.000 0.458 255 L N 2.536 123.855 121.223 0.160 0.000 2.319 255 L HA 0.454 4.789 4.340 -0.009 0.000 0.280 255 L C -0.097 176.838 176.870 0.107 0.000 1.099 255 L CA -0.730 54.190 54.840 0.133 0.000 0.828 255 L CB 0.059 42.174 42.059 0.092 0.000 1.150 255 L HN 0.668 nan 8.230 nan 0.000 0.442 256 I N 6.336 126.970 120.570 0.107 0.000 2.355 256 I HA 0.300 4.464 4.170 -0.009 0.000 0.288 256 I C -2.060 174.083 176.117 0.044 0.000 0.999 256 I CA -1.930 59.404 61.300 0.057 0.000 1.163 256 I CB 1.730 39.745 38.000 0.024 0.000 1.316 256 I HN 0.403 nan 8.210 nan 0.000 0.454 257 P HA 0.079 nan 4.420 nan 0.000 0.270 257 P C -0.386 176.926 177.300 0.020 0.000 1.223 257 P CA -0.348 62.772 63.100 0.033 0.000 0.785 257 P CB 0.582 32.305 31.700 0.038 0.000 0.923 258 A N 2.079 124.907 122.820 0.013 0.000 2.520 258 A HA 0.424 4.739 4.320 -0.009 0.000 0.245 258 A C 1.412 179.007 177.584 0.018 0.000 1.072 258 A CA 0.582 52.613 52.037 -0.010 0.000 0.761 258 A CB -1.463 17.530 19.000 -0.012 0.000 1.004 258 A HN 0.886 nan 8.150 nan 0.000 0.499 259 G N 1.425 110.227 108.800 0.003 0.000 2.198 259 G HA2 0.127 4.082 3.960 -0.009 0.000 0.260 259 G HA3 0.127 4.082 3.960 -0.009 0.000 0.260 259 G C 0.671 175.683 174.900 0.188 0.000 1.025 259 G CA 0.836 46.010 45.100 0.123 0.000 0.769 259 G HN 1.994 nan 8.290 nan 0.000 0.507 260 G N -1.818 107.029 108.800 0.077 0.000 2.816 260 G HA2 1.099 5.054 3.960 -0.009 0.000 0.288 260 G HA3 1.099 5.054 3.960 -0.009 0.000 0.288 260 G C -0.454 174.456 174.900 0.016 0.000 1.334 260 G CA 0.237 45.379 45.100 0.070 0.000 0.978 260 G HN 1.699 nan 8.290 nan 0.000 0.493 261 A N -1.715 121.103 122.820 -0.003 0.000 2.599 261 A HA 1.023 5.337 4.320 -0.009 0.000 0.290 261 A C -0.722 176.835 177.584 -0.044 0.000 1.101 261 A CA 0.042 52.061 52.037 -0.031 0.000 0.674 261 A CB 1.330 20.311 19.000 -0.031 0.000 1.277 261 A HN 2.386 nan 8.150 nan 0.000 0.419 262 A N -0.057 122.726 122.820 -0.062 0.000 2.587 262 A HA 0.785 5.100 4.320 -0.009 0.000 0.293 262 A C -1.383 176.161 177.584 -0.067 0.000 1.087 262 A CA -0.396 51.607 52.037 -0.057 0.000 0.692 262 A CB 0.866 19.822 19.000 -0.074 0.000 1.291 262 A HN 0.884 nan 8.150 nan 0.000 0.407 263 I N 1.595 122.146 120.570 -0.032 0.000 2.378 263 I HA 0.525 4.689 4.170 -0.009 0.000 0.291 263 I C -0.317 175.772 176.117 -0.046 0.000 0.992 263 I CA -0.946 60.301 61.300 -0.088 0.000 1.154 263 I CB 1.773 39.683 38.000 -0.149 0.000 1.315 263 I HN 0.586 nan 8.210 nan 0.000 0.448 264 V N 2.474 122.297 119.914 -0.152 0.000 2.769 264 V HA 0.680 4.795 4.120 -0.009 0.000 0.312 264 V C -0.698 175.373 176.094 -0.039 0.000 1.061 264 V CA -0.493 61.716 62.300 -0.151 0.000 0.931 264 V CB 2.018 33.519 31.823 -0.537 0.000 1.010 264 V HN 0.780 nan 8.190 nan 0.000 0.433 265 E N 3.115 123.367 120.200 0.087 0.000 2.293 265 E HA 0.788 5.133 4.350 -0.009 0.000 0.270 265 E C -1.651 175.088 176.600 0.232 0.000 0.879 265 E CA -0.474 55.937 56.400 0.018 0.000 0.756 265 E CB 2.731 32.444 29.700 0.021 0.000 1.208 265 E HN 0.815 nan 8.360 nan 0.000 0.428 266 F N -0.861 119.132 119.950 0.072 0.000 2.665 266 F HA 0.491 5.010 4.527 -0.014 0.000 0.308 266 F C -0.916 174.881 175.800 -0.005 0.000 1.112 266 F CA -1.307 56.723 58.000 0.050 0.000 0.972 266 F CB 1.083 40.116 39.000 0.055 0.000 1.295 266 F HN 0.097 nan 8.300 nan 0.000 0.440 267 K N 2.453 122.935 120.400 0.136 0.000 2.234 267 K HA 0.592 4.907 4.320 -0.009 0.000 0.282 267 K C -0.823 175.832 176.600 0.093 0.000 1.039 267 K CA -0.726 55.591 56.287 0.050 0.000 0.928 267 K CB 1.436 33.957 32.500 0.035 0.000 1.039 267 K HN 0.776 nan 8.250 nan 0.000 0.470 268 V N 1.704 121.637 119.914 0.032 0.000 2.406 268 V HA 0.296 4.411 4.120 -0.009 0.000 0.272 268 V C 0.164 176.242 176.094 -0.028 0.000 1.043 268 V CA -0.171 62.112 62.300 -0.028 0.000 0.915 268 V CB 1.179 32.967 31.823 -0.059 0.000 0.988 268 V HN 0.955 nan 8.190 nan 0.000 0.466 269 E N 3.003 123.181 120.200 -0.037 0.000 2.539 269 E HA 0.239 4.584 4.350 -0.009 0.000 0.215 269 E C -0.014 176.616 176.600 0.049 0.000 0.965 269 E CA 0.283 56.690 56.400 0.013 0.000 1.019 269 E CB 1.761 31.475 29.700 0.023 0.000 1.059 269 E HN 0.837 nan 8.360 nan 0.000 0.496 270 V N -0.397 119.557 119.914 0.066 0.000 2.709 270 V HA 0.546 4.661 4.120 -0.009 0.000 0.308 270 V C -2.878 173.366 176.094 0.249 0.000 1.062 270 V CA -2.799 59.599 62.300 0.162 0.000 0.901 270 V CB 1.903 33.853 31.823 0.212 0.000 1.003 270 V HN -0.160 nan 8.190 nan 0.000 0.425 271 P HA 0.706 nan 4.420 nan 0.000 0.276 271 P C 0.277 177.696 177.300 0.198 0.000 1.244 271 P CA 0.737 63.963 63.100 0.209 0.000 0.801 271 P CB 1.545 33.316 31.700 0.117 0.000 1.006 272 G N -0.083 108.802 108.800 0.143 0.000 2.346 272 G HA2 0.101 4.056 3.960 -0.009 0.000 0.294 272 G HA3 0.101 4.056 3.960 -0.009 0.000 0.294 272 G C -1.435 173.344 174.900 -0.203 0.000 1.294 272 G CA -0.714 44.315 45.100 -0.118 0.000 0.962 272 G HN 0.532 nan 8.290 nan 0.000 0.508 273 T N 1.000 115.310 114.554 -0.406 0.000 2.767 273 T HA 0.644 4.989 4.350 -0.009 0.000 0.284 273 T C -0.871 173.468 174.700 -0.602 0.000 0.973 273 T CA 0.149 62.072 62.100 -0.295 0.000 0.996 273 T CB 0.572 69.350 68.868 -0.150 0.000 0.927 273 T HN 0.415 nan 8.240 nan 0.000 0.456 274 F N 2.599 122.507 119.950 -0.070 0.000 2.458 274 F HA 0.584 5.106 4.527 -0.008 0.000 0.336 274 F C 0.260 175.977 175.800 -0.138 0.000 1.114 274 F CA -1.220 56.706 58.000 -0.122 0.000 0.987 274 F CB 1.176 40.099 39.000 -0.127 0.000 1.130 274 F HN 0.334 nan 8.300 nan 0.000 0.458 275 I N 4.954 125.483 120.570 -0.069 0.000 2.382 275 I HA 0.281 4.446 4.170 -0.009 0.000 0.285 275 I C -0.700 175.298 176.117 -0.198 0.000 1.007 275 I CA -0.584 60.635 61.300 -0.136 0.000 1.142 275 I CB 1.072 38.963 38.000 -0.183 0.000 1.289 275 I HN 0.350 nan 8.210 nan 0.000 0.453 276 L N 7.380 128.484 121.223 -0.199 0.000 2.367 276 L HA 0.559 4.894 4.340 -0.009 0.000 0.275 276 L C 0.053 176.835 176.870 -0.147 0.000 1.129 276 L CA -0.562 54.096 54.840 -0.303 0.000 0.839 276 L CB 0.636 42.467 42.059 -0.380 0.000 1.133 276 L HN 0.423 nan 8.230 nan 0.000 0.453 277 V N -1.195 118.666 119.914 -0.088 0.000 3.114 277 V HA 0.511 4.626 4.120 -0.009 0.000 0.308 277 V C -0.991 175.263 176.094 0.268 0.000 1.168 277 V CA -0.936 61.428 62.300 0.105 0.000 1.015 277 V CB 2.419 34.145 31.823 -0.161 0.000 1.050 277 V HN 0.656 nan 8.190 nan 0.000 0.433 278 D N 0.774 121.305 120.400 0.219 0.000 2.313 278 D HA 0.249 4.884 4.640 -0.009 0.000 0.239 278 D C 0.549 176.911 176.300 0.103 0.000 1.142 278 D CA 0.107 54.220 54.000 0.189 0.000 0.847 278 D CB 0.851 41.702 40.800 0.086 0.000 1.082 278 D HN 0.782 nan 8.370 nan 0.000 0.480 279 H N 2.430 121.552 119.070 0.087 0.000 2.556 279 H HA 0.075 4.627 4.556 -0.007 0.000 0.268 279 H C -0.099 175.261 175.328 0.053 0.000 0.996 279 H CA 0.236 56.308 56.048 0.040 0.000 1.157 279 H CB 0.390 30.141 29.762 -0.019 0.000 1.355 279 H HN 0.184 nan 8.280 nan 0.000 0.597 280 S N 1.458 117.273 115.700 0.191 0.000 3.024 280 S HA -0.006 4.459 4.470 -0.009 0.000 0.316 280 S C 1.528 176.217 174.600 0.149 0.000 1.197 280 S CA -0.266 58.033 58.200 0.165 0.000 1.097 280 S CB -0.185 63.090 63.200 0.124 0.000 1.471 280 S HN 0.305 nan 8.310 nan 0.000 0.543 281 I N 2.556 123.220 120.570 0.157 0.000 2.546 281 I HA -0.023 4.142 4.170 -0.009 0.000 0.255 281 I C 1.242 177.367 176.117 0.012 0.000 1.163 281 I CA 1.019 62.337 61.300 0.030 0.000 1.457 281 I CB -0.250 37.736 38.000 -0.025 0.000 1.092 281 I HN 0.546 nan 8.210 nan 0.000 0.434 282 F N 0.597 120.569 119.950 0.036 0.000 2.269 282 F HA -0.165 4.356 4.527 -0.010 0.000 0.301 282 F C 2.425 178.192 175.800 -0.054 0.000 1.082 282 F CA 1.157 59.158 58.000 0.003 0.000 1.360 282 F CB -0.566 38.421 39.000 -0.023 0.000 1.041 282 F HN 0.004 nan 8.300 nan 0.000 0.512 283 R N -0.189 120.370 120.500 0.099 0.000 2.115 283 R HA -0.088 4.247 4.340 -0.009 0.000 0.230 283 R C 2.356 178.601 176.300 -0.092 0.000 1.111 283 R CA 1.091 57.189 56.100 -0.004 0.000 0.976 283 R CB -0.587 29.708 30.300 -0.008 0.000 0.870 283 R HN 0.301 nan 8.270 nan 0.000 0.445 284 A N 0.564 123.283 122.820 -0.168 0.000 1.844 284 A HA -0.020 4.294 4.320 -0.009 0.000 0.212 284 A C 1.724 178.998 177.584 -0.517 0.000 1.221 284 A CA 0.781 52.577 52.037 -0.401 0.000 0.607 284 A CB -0.475 18.145 19.000 -0.634 0.000 0.878 284 A HN 0.202 nan 8.150 nan 0.000 0.451 285 F N 0.189 120.079 119.950 -0.099 0.000 2.710 285 F HA 0.060 4.582 4.527 -0.009 0.000 0.298 285 F C 1.865 177.596 175.800 -0.114 0.000 1.137 285 F CA 1.080 59.023 58.000 -0.094 0.000 1.444 285 F CB -0.064 38.867 39.000 -0.114 0.000 1.111 285 F HN 0.257 nan 8.300 nan 0.000 0.580 286 N N -0.382 118.290 118.700 -0.048 0.000 2.606 286 N HA 0.042 4.777 4.740 -0.009 0.000 0.208 286 N C 1.214 176.453 175.510 -0.452 0.000 1.046 286 N CA 0.368 53.303 53.050 -0.192 0.000 0.891 286 N CB 0.037 38.486 38.487 -0.065 0.000 1.344 286 N HN -0.011 nan 8.380 nan 0.000 0.437 287 K N -0.333 119.917 120.400 -0.250 0.000 2.393 287 K HA 0.307 4.622 4.320 -0.009 0.000 0.193 287 K C 0.318 176.998 176.600 0.133 0.000 1.026 287 K CA 0.573 56.758 56.287 -0.170 0.000 1.064 287 K CB 0.946 33.392 32.500 -0.090 0.000 0.833 287 K HN 0.289 nan 8.250 nan 0.000 0.521 288 G N 1.049 109.889 108.800 0.067 0.000 2.192 288 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.193 288 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.193 288 G C 0.224 175.132 174.900 0.014 0.000 0.999 288 G CA -0.154 45.022 45.100 0.126 0.000 0.659 288 G HN 0.296 nan 8.290 nan 0.000 0.503 289 A N 0.575 123.341 122.820 -0.089 0.000 3.037 289 A HA 0.703 5.017 4.320 -0.009 0.000 0.272 289 A C 0.085 177.696 177.584 0.044 0.000 1.723 289 A CA 0.483 52.405 52.037 -0.191 0.000 1.413 289 A CB -0.264 18.557 19.000 -0.299 0.000 1.112 289 A HN 1.339 nan 8.150 nan 0.000 0.606 290 L N 1.411 122.744 121.223 0.184 0.000 2.596 290 L HA 0.698 5.033 4.340 -0.009 0.000 0.265 290 L C -0.533 176.427 176.870 0.150 0.000 0.962 290 L CA -0.267 54.614 54.840 0.069 0.000 0.891 290 L CB 1.607 43.566 42.059 -0.168 0.000 1.248 290 L HN 0.482 nan 8.230 nan 0.000 0.410 291 A N 5.379 128.238 122.820 0.066 0.000 2.423 291 A HA 0.924 5.239 4.320 -0.009 0.000 0.304 291 A C -1.125 176.412 177.584 -0.077 0.000 1.104 291 A CA -0.735 51.287 52.037 -0.025 0.000 0.757 291 A CB 2.046 20.954 19.000 -0.153 0.000 1.313 291 A HN 0.705 nan 8.150 nan 0.000 0.423 292 M N 1.511 121.072 119.600 -0.065 0.000 2.456 292 M HA 0.469 4.944 4.480 -0.009 0.000 0.324 292 M C -1.050 175.220 176.300 -0.051 0.000 1.124 292 M CA -0.301 54.970 55.300 -0.048 0.000 0.959 292 M CB 2.006 34.587 32.600 -0.030 0.000 1.692 292 M HN 0.579 nan 8.290 nan 0.000 0.444 293 L N 3.521 124.756 121.223 0.020 0.000 2.316 293 L HA 0.504 4.839 4.340 -0.009 0.000 0.280 293 L C -1.104 175.856 176.870 0.150 0.000 1.006 293 L CA -0.494 54.381 54.840 0.059 0.000 0.836 293 L CB 0.936 43.086 42.059 0.152 0.000 1.221 293 L HN 0.737 nan 8.230 nan 0.000 0.418 294 K N 4.425 124.879 120.400 0.089 0.000 2.240 294 K HA 0.475 4.790 4.320 -0.009 0.000 0.271 294 K C -0.990 175.697 176.600 0.144 0.000 1.018 294 K CA -0.556 55.797 56.287 0.111 0.000 0.874 294 K CB 2.310 34.837 32.500 0.046 0.000 1.098 294 K HN 0.332 nan 8.250 nan 0.000 0.458 295 V N 3.511 123.554 119.914 0.215 0.000 2.370 295 V HA 0.218 4.332 4.120 -0.009 0.000 0.283 295 V C -0.132 176.047 176.094 0.142 0.000 1.023 295 V CA -0.733 61.681 62.300 0.190 0.000 0.857 295 V CB 1.349 33.321 31.823 0.248 0.000 0.985 295 V HN 0.729 nan 8.190 nan 0.000 0.443 296 E N 2.554 122.812 120.200 0.096 0.000 2.191 296 E HA 0.788 5.133 4.350 -0.009 0.000 0.274 296 E C 0.229 176.865 176.600 0.061 0.000 0.948 296 E CA -0.193 56.249 56.400 0.071 0.000 0.802 296 E CB 2.327 32.059 29.700 0.054 0.000 1.137 296 E HN 0.977 nan 8.360 nan 0.000 0.397 297 G N 2.324 111.154 108.800 0.051 0.000 2.369 297 G HA2 0.022 3.977 3.960 -0.009 0.000 0.293 297 G HA3 0.022 3.977 3.960 -0.009 0.000 0.293 297 G C -2.952 171.968 174.900 0.032 0.000 1.301 297 G CA -1.090 44.033 45.100 0.038 0.000 0.913 297 G HN 0.393 nan 8.290 nan 0.000 0.540 298 P HA 0.334 nan 4.420 nan 0.000 0.275 298 P C -0.668 176.625 177.300 -0.010 0.000 1.227 298 P CA -0.160 62.937 63.100 -0.004 0.000 0.781 298 P CB 0.584 32.275 31.700 -0.016 0.000 0.906 299 D N 1.209 121.582 120.400 -0.045 0.000 2.478 299 D HA 0.022 4.657 4.640 -0.009 0.000 0.234 299 D C 0.049 176.271 176.300 -0.129 0.000 1.154 299 D CA 0.999 54.950 54.000 -0.081 0.000 0.874 299 D CB 0.190 40.842 40.800 -0.246 0.000 1.198 299 D HN 0.312 nan 8.370 nan 0.000 0.455 300 D N 0.504 120.887 120.400 -0.029 0.000 2.420 300 D HA 0.081 4.716 4.640 -0.009 0.000 0.255 300 D C 0.361 176.726 176.300 0.108 0.000 1.185 300 D CA -0.482 53.517 54.000 -0.001 0.000 0.904 300 D CB 0.216 41.047 40.800 0.052 0.000 1.102 300 D HN 0.235 nan 8.370 nan 0.000 0.534 301 H N 1.004 120.112 119.070 0.063 0.000 2.524 301 H HA -0.056 4.494 4.556 -0.009 0.000 0.282 301 H C 1.963 177.305 175.328 0.024 0.000 1.016 301 H CA 1.089 57.160 56.048 0.039 0.000 1.270 301 H CB 0.083 29.853 29.762 0.014 0.000 1.394 301 H HN 0.394 nan 8.280 nan 0.000 0.568 302 S N -0.345 115.441 115.700 0.143 0.000 2.453 302 S HA -0.015 4.450 4.470 -0.009 0.000 0.231 302 S C 2.050 176.705 174.600 0.092 0.000 1.005 302 S CA 0.586 58.840 58.200 0.089 0.000 0.949 302 S CB -0.235 63.002 63.200 0.063 0.000 0.774 302 S HN 0.323 nan 8.310 nan 0.000 0.510 303 I N -1.372 119.277 120.570 0.130 0.000 2.810 303 I HA 0.373 4.538 4.170 -0.009 0.000 0.262 303 I C 0.165 176.428 176.117 0.243 0.000 1.131 303 I CA 0.492 61.886 61.300 0.157 0.000 1.453 303 I CB 0.268 38.359 38.000 0.152 0.000 1.161 303 I HN 0.309 nan 8.210 nan 0.000 0.444 304 F N 0.485 120.498 119.950 0.105 0.000 2.605 304 F HA 0.426 4.948 4.527 -0.009 0.000 0.320 304 F C -0.633 175.247 175.800 0.135 0.000 1.159 304 F CA -0.516 57.544 58.000 0.101 0.000 0.999 304 F CB 1.767 40.831 39.000 0.107 0.000 1.258 304 F HN -0.350 nan 8.300 nan 0.000 0.464 305 T N 3.989 118.190 114.554 -0.590 0.000 2.991 305 T HA 0.824 5.168 4.350 -0.009 0.000 0.303 305 T C -0.799 173.507 174.700 -0.658 0.000 1.015 305 T CA 0.100 61.927 62.100 -0.455 0.000 1.007 305 T CB 0.995 69.585 68.868 -0.464 0.000 1.034 305 T HN 1.292 nan 8.240 nan 0.000 0.446 306 G N 3.072 111.656 108.800 -0.360 0.000 2.523 306 G HA2 0.477 4.431 3.960 -0.009 0.000 0.291 306 G HA3 0.477 4.431 3.960 -0.009 0.000 0.291 306 G C -1.611 173.291 174.900 0.002 0.000 1.450 306 G CA -0.981 43.994 45.100 -0.209 0.000 0.790 306 G HN 0.798 nan 8.290 nan 0.000 0.496 307 K N 0.064 120.464 120.400 0.001 0.000 2.382 307 K HA 0.546 4.860 4.320 -0.009 0.000 0.275 307 K C -0.474 176.167 176.600 0.068 0.000 1.009 307 K CA 0.352 56.654 56.287 0.025 0.000 0.970 307 K CB 1.014 33.513 32.500 -0.002 0.000 0.934 307 K HN 0.315 nan 8.250 nan 0.000 0.479 308 T N 0.604 115.192 114.554 0.056 0.000 2.971 308 T HA 0.544 4.889 4.350 -0.009 0.000 0.304 308 T C -0.710 174.003 174.700 0.023 0.000 1.038 308 T CA -0.384 61.749 62.100 0.055 0.000 1.007 308 T CB 1.596 70.517 68.868 0.088 0.000 1.055 308 T HN 0.625 nan 8.240 nan 0.000 0.451 309 A N 2.722 125.545 122.820 0.005 0.000 2.654 309 A HA 0.389 4.703 4.320 -0.009 0.000 0.203 309 A C 0.334 177.913 177.584 -0.009 0.000 1.306 309 A CA -0.133 51.903 52.037 -0.002 0.000 1.041 309 A CB -0.142 18.855 19.000 -0.004 0.000 1.217 309 A HN 0.868 nan 8.150 nan 0.000 0.510 310 E N 0.874 121.065 120.200 -0.015 0.000 2.294 310 E HA -0.267 4.077 4.350 -0.009 0.000 0.228 310 E C -0.011 176.586 176.600 -0.004 0.000 1.253 310 E CA 0.825 57.219 56.400 -0.010 0.000 0.716 310 E CB -1.414 28.280 29.700 -0.010 0.000 1.184 310 E HN 0.876 nan 8.360 nan 0.000 0.374 311 N N -0.871 117.820 118.700 -0.015 0.000 2.177 311 N HA 0.089 4.824 4.740 -0.009 0.000 0.218 311 N C 0.215 175.700 175.510 -0.041 0.000 1.182 311 N CA 0.519 53.557 53.050 -0.021 0.000 0.882 311 N CB 0.602 39.074 38.487 -0.025 0.000 1.052 311 N HN 0.186 nan 8.380 nan 0.000 0.519 312 V N -4.429 115.455 119.914 -0.050 0.000 3.126 312 V HA 0.553 4.667 4.120 -0.009 0.000 0.314 312 V C 0.169 176.266 176.094 0.004 0.000 1.138 312 V CA -0.990 61.243 62.300 -0.112 0.000 1.034 312 V CB 1.244 32.919 31.823 -0.246 0.000 1.075 312 V HN 0.241 nan 8.190 nan 0.000 0.442 313 Y N -0.415 119.799 120.300 -0.144 0.000 4.177 313 Y HA -0.211 4.334 4.550 -0.008 0.000 0.227 313 Y C 0.487 176.467 175.900 0.133 0.000 1.154 313 Y CA 0.052 58.091 58.100 -0.103 0.000 1.887 313 Y CB -1.059 37.405 38.460 0.006 0.000 1.594 313 Y HN 0.536 nan 8.280 nan 0.000 0.668 314 L N 1.331 122.669 121.223 0.192 0.000 2.436 314 L HA 0.261 4.596 4.340 -0.009 0.000 0.265 314 L C -1.703 175.320 176.870 0.255 0.000 1.168 314 L CA -1.917 53.032 54.840 0.182 0.000 0.815 314 L CB 0.149 42.261 42.059 0.089 0.000 1.109 314 L HN -0.185 nan 8.230 nan 0.000 0.462 315 P HA 0.059 nan 4.420 nan 0.000 0.268 315 P C -0.402 176.988 177.300 0.150 0.000 1.205 315 P CA 0.068 63.290 63.100 0.203 0.000 0.771 315 P CB 0.579 32.366 31.700 0.145 0.000 0.858 316 E N 1.145 121.423 120.200 0.129 0.000 2.490 316 E HA 0.255 4.599 4.350 -0.009 0.000 0.209 316 E C 0.883 177.499 176.600 0.027 0.000 0.971 316 E CA 0.148 56.587 56.400 0.064 0.000 0.988 316 E CB 0.245 29.970 29.700 0.041 0.000 1.029 316 E HN 0.720 nan 8.360 nan 0.000 0.496 317 G N 1.143 109.940 108.800 -0.005 0.000 2.796 317 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.226 317 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.226 317 G C 0.224 174.934 174.900 -0.317 0.000 1.381 317 G CA -0.126 44.917 45.100 -0.094 0.000 0.867 317 G HN 0.135 nan 8.290 nan 0.000 0.552 318 S N 0.391 115.840 115.700 -0.418 0.000 2.663 318 S HA 0.603 5.068 4.470 -0.009 0.000 0.243 318 S C 1.015 175.548 174.600 -0.111 0.000 1.009 318 S CA 0.854 58.835 58.200 -0.364 0.000 0.988 318 S CB 0.368 63.196 63.200 -0.620 0.000 0.896 318 S HN 1.631 nan 8.310 nan 0.000 0.502 319 A N 1.879 124.679 122.820 -0.033 0.000 2.445 319 A HA 0.474 4.788 4.320 -0.009 0.000 0.242 319 A C 0.156 177.739 177.584 -0.002 0.000 1.075 319 A CA -0.111 51.929 52.037 0.004 0.000 0.777 319 A CB 0.035 19.051 19.000 0.026 0.000 1.013 319 A HN 0.310 nan 8.150 nan 0.000 0.493 320 I N 1.923 122.493 120.570 -0.000 0.000 2.396 320 I HA 0.142 4.307 4.170 -0.009 0.000 0.289 320 I C 0.521 176.643 176.117 0.009 0.000 1.056 320 I CA 0.473 61.773 61.300 0.000 0.000 1.365 320 I CB 0.164 38.157 38.000 -0.011 0.000 1.407 320 I HN 0.666 nan 8.210 nan 0.000 0.509 321 Q N 4.174 123.985 119.800 0.019 0.000 2.256 321 Q HA 0.538 4.872 4.340 -0.009 0.000 0.257 321 Q C -0.645 175.365 176.000 0.016 0.000 0.936 321 Q CA -0.456 55.358 55.803 0.018 0.000 0.903 321 Q CB 2.117 30.868 28.738 0.021 0.000 1.263 321 Q HN 0.557 nan 8.270 nan 0.000 0.440 322 S N 2.073 117.780 115.700 0.011 0.000 2.538 322 S HA 0.531 4.995 4.470 -0.009 0.000 0.288 322 S C -0.687 173.918 174.600 0.009 0.000 1.108 322 S CA -0.662 57.543 58.200 0.008 0.000 0.971 322 S CB 0.951 64.155 63.200 0.005 0.000 1.041 322 S HN 0.398 nan 8.310 nan 0.000 0.483 323 L N 1.524 122.752 121.223 0.009 0.000 2.387 323 L HA 0.479 4.814 4.340 -0.009 0.000 0.266 323 L C -0.143 176.734 176.870 0.012 0.000 1.059 323 L CA -1.165 53.680 54.840 0.009 0.000 0.801 323 L CB 0.550 42.614 42.059 0.008 0.000 1.223 323 L HN 0.499 nan 8.230 nan 0.000 0.456 324 D N 1.698 122.105 120.400 0.011 0.000 2.531 324 D HA -0.055 4.579 4.640 -0.009 0.000 0.239 324 D C -0.011 176.302 176.300 0.022 0.000 1.144 324 D CA 0.451 54.459 54.000 0.015 0.000 0.869 324 D CB 0.240 41.047 40.800 0.011 0.000 1.160 324 D HN 0.334 nan 8.370 nan 0.000 0.484 325 N N 0.743 119.461 118.700 0.031 0.000 2.497 325 N HA 0.015 4.750 4.740 -0.009 0.000 0.271 325 N C 0.529 176.075 175.510 0.060 0.000 1.142 325 N CA -0.147 52.933 53.050 0.050 0.000 0.965 325 N CB 0.708 39.231 38.487 0.060 0.000 1.077 325 N HN 0.259 nan 8.380 nan 0.000 0.462 326 T N 0.221 114.823 114.554 0.081 0.000 3.054 326 T HA 0.189 4.534 4.350 -0.009 0.000 0.255 326 T C 0.368 175.123 174.700 0.091 0.000 1.035 326 T CA -0.352 61.788 62.100 0.066 0.000 0.941 326 T CB -0.546 68.356 68.868 0.057 0.000 1.026 326 T HN 0.362 nan 8.240 nan 0.000 0.533 327 F N 2.951 122.892 119.950 -0.014 0.000 2.404 327 F HA 0.579 5.101 4.527 -0.008 0.000 0.345 327 F C -0.579 175.213 175.800 -0.015 0.000 1.110 327 F CA -0.134 57.855 58.000 -0.017 0.000 1.130 327 F CB 1.261 40.249 39.000 -0.021 0.000 1.129 327 F HN -0.081 nan 8.300 nan 0.000 0.500 328 T N 5.651 119.561 114.554 -1.074 0.000 2.921 328 T HA 0.269 4.613 4.350 -0.009 0.000 0.297 328 T C -1.060 172.982 174.700 -1.098 0.000 1.013 328 T CA -1.062 60.554 62.100 -0.807 0.000 0.990 328 T CB 1.481 70.127 68.868 -0.369 0.000 1.023 328 T HN 0.666 nan 8.240 nan 0.000 0.447 329 K N 2.904 122.916 120.400 -0.647 0.000 2.382 329 K HA 0.494 4.809 4.320 -0.009 0.000 0.275 329 K C -0.818 175.667 176.600 -0.193 0.000 1.009 329 K CA -0.197 55.904 56.287 -0.311 0.000 0.970 329 K CB 0.360 32.846 32.500 -0.023 0.000 0.934 329 K HN 0.493 nan 8.250 nan 0.000 0.479 330 I N 2.744 123.244 120.570 -0.118 0.000 2.406 330 I HA 0.230 4.394 4.170 -0.009 0.000 0.290 330 I C -0.421 175.726 176.117 0.050 0.000 0.999 330 I CA -0.666 60.607 61.300 -0.045 0.000 1.124 330 I CB 2.163 40.103 38.000 -0.101 0.000 1.289 330 I HN 0.879 nan 8.210 nan 0.000 0.441 331 T N 2.309 116.940 114.554 0.129 0.000 2.893 331 T HA 0.799 5.144 4.350 -0.009 0.000 0.291 331 T C -0.208 174.644 174.700 0.253 0.000 1.028 331 T CA -0.921 61.293 62.100 0.191 0.000 0.995 331 T CB 1.838 70.766 68.868 0.099 0.000 1.051 331 T HN 0.628 nan 8.240 nan 0.000 0.470 332 A N 2.231 125.201 122.820 0.250 0.000 2.462 332 A HA 0.422 4.737 4.320 -0.009 0.000 0.243 332 A C 0.918 178.475 177.584 -0.045 0.000 1.076 332 A CA -0.610 51.411 52.037 -0.026 0.000 0.773 332 A CB -0.170 18.750 19.000 -0.132 0.000 1.010 332 A HN 0.866 nan 8.150 nan 0.000 0.493 333 N N 0.335 118.973 118.700 -0.103 0.000 2.227 333 N HA 0.080 4.815 4.740 -0.009 0.000 0.196 333 N C -0.435 175.031 175.510 -0.073 0.000 1.142 333 N CA 0.573 53.585 53.050 -0.062 0.000 0.887 333 N CB 0.196 38.654 38.487 -0.048 0.000 1.022 333 N HN 0.904 nan 8.380 nan 0.000 0.500 334 N N -1.546 117.088 118.700 -0.109 0.000 3.020 334 N HA 0.122 4.856 4.740 -0.009 0.000 0.248 334 N C 0.185 175.629 175.510 -0.110 0.000 1.480 334 N CA -0.691 52.303 53.050 -0.092 0.000 0.874 334 N CB 1.460 39.898 38.487 -0.081 0.000 1.433 334 N HN -0.338 nan 8.380 nan 0.000 0.530 335 K N -0.768 119.581 120.400 -0.084 0.000 2.057 335 K HA -0.113 4.202 4.320 -0.009 0.000 0.207 335 K C 0.257 176.800 176.600 -0.095 0.000 1.049 335 K CA 1.619 57.859 56.287 -0.079 0.000 0.931 335 K CB -0.286 32.177 32.500 -0.062 0.000 0.714 335 K HN 0.519 nan 8.250 nan 0.000 0.440 336 D N 0.662 121.003 120.400 -0.099 0.000 2.149 336 D HA -0.189 4.446 4.640 -0.009 0.000 0.198 336 D C 1.769 177.978 176.300 -0.152 0.000 0.990 336 D CA 1.159 55.099 54.000 -0.100 0.000 0.839 336 D CB 0.055 40.804 40.800 -0.084 0.000 0.948 336 D HN 0.425 nan 8.370 nan 0.000 0.460 337 E N 0.396 120.453 120.200 -0.239 0.000 2.072 337 E HA -0.152 4.193 4.350 -0.009 0.000 0.190 337 E C 2.031 178.302 176.600 -0.548 0.000 0.982 337 E CA 0.672 56.783 56.400 -0.481 0.000 0.803 337 E CB 0.145 29.505 29.700 -0.567 0.000 0.755 337 E HN 0.258 nan 8.360 nan 0.000 0.453 338 Q N 0.184 119.805 119.800 -0.298 0.000 2.112 338 Q HA -0.206 4.128 4.340 -0.009 0.000 0.206 338 Q C 2.341 178.333 176.000 -0.013 0.000 0.987 338 Q CA 1.657 57.389 55.803 -0.118 0.000 0.858 338 Q CB -0.162 28.546 28.738 -0.050 0.000 0.905 338 Q HN 0.445 nan 8.270 nan 0.000 0.420 339 I N 0.112 120.671 120.570 -0.018 0.000 2.179 339 I HA -0.293 3.871 4.170 -0.009 0.000 0.242 339 I C 2.399 178.598 176.117 0.137 0.000 1.088 339 I CA 1.280 62.633 61.300 0.090 0.000 1.357 339 I CB -0.173 37.844 38.000 0.027 0.000 1.051 339 I HN 0.121 nan 8.210 nan 0.000 0.409 340 R N 0.126 120.650 120.500 0.040 0.000 2.075 340 R HA -0.063 4.272 4.340 -0.009 0.000 0.232 340 R C 2.357 178.772 176.300 0.192 0.000 1.126 340 R CA 1.403 57.551 56.100 0.079 0.000 0.963 340 R CB -0.363 29.964 30.300 0.044 0.000 0.858 340 R HN 0.278 nan 8.270 nan 0.000 0.435 341 F N -0.323 119.614 119.950 -0.021 0.000 2.134 341 F HA -0.129 4.393 4.527 -0.008 0.000 0.299 341 F C 2.525 178.290 175.800 -0.059 0.000 1.097 341 F CA 0.474 58.456 58.000 -0.030 0.000 1.264 341 F CB -0.339 38.656 39.000 -0.008 0.000 1.001 341 F HN 0.260 nan 8.300 nan 0.000 0.479 342 G N -0.537 108.357 108.800 0.158 0.000 2.432 342 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.219 342 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.219 342 G C 1.364 176.089 174.900 -0.291 0.000 1.135 342 G CA 0.570 45.699 45.100 0.049 0.000 0.767 342 G HN 0.337 nan 8.290 nan 0.000 0.550 343 Q N 0.090 119.549 119.800 -0.570 0.000 2.096 343 Q HA -0.115 4.220 4.340 -0.009 0.000 0.204 343 Q C 2.706 178.458 176.000 -0.413 0.000 0.982 343 Q CA 1.199 56.348 55.803 -1.090 0.000 0.850 343 Q CB -0.098 28.272 28.738 -0.614 0.000 0.901 343 Q HN 0.466 nan 8.270 nan 0.000 0.422 344 R N -0.584 119.809 120.500 -0.178 0.000 2.073 344 R HA -0.119 4.216 4.340 -0.009 0.000 0.234 344 R C 2.357 178.612 176.300 -0.076 0.000 1.134 344 R CA 1.572 57.620 56.100 -0.088 0.000 0.952 344 R CB -0.367 29.900 30.300 -0.055 0.000 0.850 344 R HN 0.161 nan 8.270 nan 0.000 0.433 345 V N 0.306 120.184 119.914 -0.060 0.000 2.343 345 V HA -0.281 3.834 4.120 -0.009 0.000 0.247 345 V C 1.974 178.055 176.094 -0.022 0.000 1.051 345 V CA 1.746 64.030 62.300 -0.027 0.000 1.036 345 V CB -0.654 31.179 31.823 0.017 0.000 0.654 345 V HN 0.285 nan 8.190 nan 0.000 0.451 346 Y N 1.370 121.583 120.300 -0.146 0.000 2.097 346 Y HA -0.275 4.270 4.550 -0.008 0.000 0.282 346 Y C 2.591 178.471 175.900 -0.034 0.000 1.152 346 Y CA 2.310 60.364 58.100 -0.076 0.000 1.136 346 Y CB -0.191 38.168 38.460 -0.168 0.000 0.975 346 Y HN 0.350 nan 8.280 nan 0.000 0.498 347 E N -0.419 119.774 120.200 -0.011 0.000 2.150 347 E HA -0.154 4.190 4.350 -0.009 0.000 0.193 347 E C 2.257 178.800 176.600 -0.095 0.000 0.985 347 E CA 0.813 57.197 56.400 -0.027 0.000 0.814 347 E CB -0.274 29.451 29.700 0.041 0.000 0.752 347 E HN 0.568 nan 8.360 nan 0.000 0.466 348 A N 1.171 123.938 122.820 -0.088 0.000 2.014 348 A HA -0.079 4.236 4.320 -0.009 0.000 0.218 348 A C 1.688 179.210 177.584 -0.103 0.000 1.163 348 A CA 1.043 53.032 52.037 -0.081 0.000 0.652 348 A CB 0.065 19.027 19.000 -0.062 0.000 0.808 348 A HN 0.136 nan 8.150 nan 0.000 0.449 349 N N -2.258 116.359 118.700 -0.138 0.000 2.266 349 N HA 0.044 4.779 4.740 -0.009 0.000 0.217 349 N C 0.883 176.284 175.510 -0.182 0.000 1.211 349 N CA 0.866 53.839 53.050 -0.129 0.000 0.881 349 N CB 0.561 39.000 38.487 -0.080 0.000 1.153 349 N HN 0.464 nan 8.380 nan 0.000 0.489 350 C N 0.394 119.504 119.300 -0.317 0.000 2.800 350 C HA 0.310 4.765 4.460 -0.009 0.000 0.379 350 C C 2.599 177.317 174.990 -0.454 0.000 1.304 350 C CA -0.281 58.522 59.018 -0.358 0.000 1.960 350 C CB -0.352 27.138 27.740 -0.416 0.000 2.599 350 C HN 0.328 nan 8.230 nan 0.000 0.578 351 M N 2.153 121.388 119.600 -0.607 0.000 2.213 351 M HA -0.082 4.393 4.480 -0.009 0.000 0.263 351 M C 2.193 178.380 176.300 -0.189 0.000 1.062 351 M CA 1.841 56.920 55.300 -0.369 0.000 1.105 351 M CB -0.181 32.295 32.600 -0.206 0.000 1.385 351 M HN 0.362 nan 8.290 nan 0.000 0.417 352 A N -0.638 122.058 122.820 -0.208 0.000 2.032 352 A HA -0.192 4.123 4.320 -0.009 0.000 0.221 352 A C 1.997 179.429 177.584 -0.254 0.000 1.165 352 A CA 1.914 53.848 52.037 -0.173 0.000 0.645 352 A CB -1.020 17.883 19.000 -0.160 0.000 0.807 352 A HN 0.732 nan 8.150 nan 0.000 0.453 353 C N -3.221 115.814 119.300 -0.443 0.000 2.393 353 C HA 0.215 4.670 4.460 -0.009 0.000 0.332 353 C C 2.215 176.905 174.990 -0.500 0.000 1.423 353 C CA 0.355 58.853 59.018 -0.866 0.000 2.097 353 C CB -0.885 25.957 27.740 -1.496 0.000 2.274 353 C HN 0.692 nan 8.230 nan 0.000 0.570 354 H N 0.814 119.766 119.070 -0.198 0.000 2.551 354 H HA 0.113 4.664 4.556 -0.008 0.000 0.266 354 H C 0.127 175.476 175.328 0.035 0.000 0.977 354 H CA 0.952 56.986 56.048 -0.023 0.000 1.163 354 H CB 0.062 29.867 29.762 0.072 0.000 1.381 354 H HN 0.551 nan 8.280 nan 0.000 0.581 355 Q N -2.136 117.729 119.800 0.108 0.000 2.196 355 Q HA -0.128 4.206 4.340 -0.009 0.000 0.040 355 Q C 1.089 177.212 176.000 0.205 0.000 1.413 355 Q CA 0.674 56.537 55.803 0.099 0.000 0.207 355 Q CB -1.042 27.725 28.738 0.047 0.000 4.217 355 Q HN 0.376 nan 8.270 nan 0.000 0.303 356 A N 1.242 124.165 122.820 0.171 0.000 1.940 356 A HA -0.161 4.154 4.320 -0.009 0.000 0.219 356 A C 1.086 178.831 177.584 0.268 0.000 1.176 356 A CA 2.255 54.452 52.037 0.267 0.000 0.631 356 A CB -0.345 18.761 19.000 0.177 0.000 0.814 356 A HN 0.636 nan 8.150 nan 0.000 0.446 357 N N -1.372 117.331 118.700 0.005 0.000 2.321 357 N HA 0.390 5.125 4.740 -0.009 0.000 0.242 357 N C 0.701 175.500 175.510 -1.185 0.000 1.141 357 N CA 0.458 53.334 53.050 -0.291 0.000 0.864 357 N CB 0.670 39.077 38.487 -0.133 0.000 1.100 357 N HN 0.525 nan 8.380 nan 0.000 0.510 358 G N 1.751 109.928 108.800 -1.040 0.000 2.155 358 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.257 358 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.257 358 G C 1.027 175.602 174.900 -0.542 0.000 0.983 358 G CA 0.757 45.146 45.100 -1.185 0.000 0.676 358 G HN 0.592 nan 8.290 nan 0.000 0.528 359 E N 0.888 120.887 120.200 -0.335 0.000 2.435 359 E HA 0.293 4.638 4.350 -0.009 0.000 0.195 359 E C 1.654 178.236 176.600 -0.030 0.000 1.029 359 E CA 1.242 57.545 56.400 -0.162 0.000 0.865 359 E CB -0.527 29.101 29.700 -0.119 0.000 0.833 359 E HN 1.853 nan 8.360 nan 0.000 0.510 360 G N 1.580 110.398 108.800 0.030 0.000 2.598 360 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.269 360 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.269 360 G C -0.251 174.719 174.900 0.118 0.000 1.289 360 G CA 0.263 45.437 45.100 0.124 0.000 0.926 360 G HN 0.319 nan 8.290 nan 0.000 0.567 361 I N 1.462 122.121 120.570 0.148 0.000 2.439 361 I HA 0.313 4.478 4.170 -0.009 0.000 0.283 361 I C -2.342 173.806 176.117 0.051 0.000 1.023 361 I CA -1.923 59.416 61.300 0.066 0.000 1.100 361 I CB 2.497 40.502 38.000 0.010 0.000 1.238 361 I HN 0.163 nan 8.210 nan 0.000 0.445 362 P HA -0.008 nan 4.420 nan 0.000 0.261 362 P C 0.932 178.251 177.300 0.033 0.000 1.173 362 P CA 1.043 64.190 63.100 0.080 0.000 0.760 362 P CB 0.486 32.204 31.700 0.031 0.000 0.783 363 G N 2.247 111.085 108.800 0.063 0.000 2.179 363 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.260 363 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.260 363 G C 0.691 175.579 174.900 -0.019 0.000 0.977 363 G CA 0.526 45.596 45.100 -0.051 0.000 0.641 363 G HN 0.763 nan 8.290 nan 0.000 0.533 364 A N -1.315 121.503 122.820 -0.002 0.000 1.786 364 A HA 0.755 5.070 4.320 -0.009 0.000 0.208 364 A C 0.016 177.445 177.584 -0.258 0.000 1.787 364 A CA 0.698 52.575 52.037 -0.267 0.000 1.125 364 A CB 0.550 19.197 19.000 -0.588 0.000 1.082 364 A HN 0.640 nan 8.150 nan 0.000 0.534 365 F N 1.909 121.869 119.950 0.016 0.000 2.460 365 F HA 0.523 5.045 4.527 -0.009 0.000 0.341 365 F C -2.523 173.201 175.800 -0.127 0.000 1.130 365 F CA -3.417 54.512 58.000 -0.119 0.000 0.962 365 F CB 1.458 40.314 39.000 -0.239 0.000 1.171 365 F HN 0.021 nan 8.300 nan 0.000 0.436 366 P HA 0.181 nan 4.420 nan 0.000 0.274 366 P C -2.730 174.515 177.300 -0.093 0.000 1.237 366 P CA -1.534 61.215 63.100 -0.584 0.000 0.793 366 P CB 0.453 31.481 31.700 -1.119 0.000 0.977 367 P HA 0.127 nan 4.420 nan 0.000 0.275 367 P C 0.312 177.571 177.300 -0.069 0.000 1.227 367 P CA -0.191 62.886 63.100 -0.039 0.000 0.781 367 P CB 0.688 32.368 31.700 -0.032 0.000 0.906 368 L N 1.817 122.983 121.223 -0.095 0.000 2.477 368 L HA 0.203 4.538 4.340 -0.009 0.000 0.220 368 L C 1.402 178.311 176.870 0.064 0.000 1.106 368 L CA 0.392 55.210 54.840 -0.036 0.000 0.851 368 L CB -1.394 40.675 42.059 0.018 0.000 0.994 368 L HN 0.382 nan 8.230 nan 0.000 0.462 369 A N 0.046 122.810 122.820 -0.093 0.000 2.492 369 A HA 0.153 4.468 4.320 -0.009 0.000 0.254 369 A C 0.976 178.597 177.584 0.061 0.000 1.091 369 A CA -0.124 51.914 52.037 0.000 0.000 0.768 369 A CB -0.366 18.485 19.000 -0.249 0.000 1.028 369 A HN 0.334 nan 8.150 nan 0.000 0.498 370 K N 1.115 121.587 120.400 0.120 0.000 3.311 370 K HA -0.161 4.154 4.320 -0.009 0.000 0.270 370 K C 0.062 176.703 176.600 0.067 0.000 0.927 370 K CA 0.914 57.248 56.287 0.079 0.000 0.706 370 K CB -1.137 31.399 32.500 0.060 0.000 1.418 370 K HN 0.838 nan 8.250 nan 0.000 0.459 371 S N 1.135 116.882 115.700 0.077 0.000 2.399 371 S HA 0.097 4.561 4.470 -0.009 0.000 0.301 371 S C 1.113 175.773 174.600 0.099 0.000 1.093 371 S CA -0.260 57.991 58.200 0.085 0.000 1.077 371 S CB 0.824 64.075 63.200 0.085 0.000 0.980 371 S HN 0.405 nan 8.310 nan 0.000 0.494 372 D N 4.667 125.126 120.400 0.099 0.000 2.178 372 D HA -0.234 4.401 4.640 -0.009 0.000 0.201 372 D C 1.385 177.745 176.300 0.100 0.000 0.980 372 D CA 1.343 55.393 54.000 0.083 0.000 0.842 372 D CB -0.624 40.218 40.800 0.071 0.000 0.948 372 D HN 0.722 nan 8.370 nan 0.000 0.472 373 Y N 0.596 120.910 120.300 0.023 0.000 2.128 373 Y HA -0.177 4.368 4.550 -0.008 0.000 0.284 373 Y C 2.217 178.125 175.900 0.013 0.000 1.154 373 Y CA 1.737 59.849 58.100 0.021 0.000 1.149 373 Y CB -0.443 38.029 38.460 0.020 0.000 0.976 373 Y HN 0.088 nan 8.280 nan 0.000 0.505 374 L N 0.647 122.007 121.223 0.229 0.000 2.068 374 L HA -0.133 4.202 4.340 -0.009 0.000 0.204 374 L C 1.932 178.817 176.870 0.025 0.000 1.076 374 L CA 1.767 56.683 54.840 0.126 0.000 0.753 374 L CB -0.958 41.184 42.059 0.138 0.000 0.910 374 L HN 0.172 nan 8.230 nan 0.000 0.439 375 N N 0.362 119.081 118.700 0.030 0.000 2.166 375 N HA -0.175 4.560 4.740 -0.009 0.000 0.186 375 N C 1.461 176.959 175.510 -0.020 0.000 1.019 375 N CA 1.347 54.399 53.050 0.004 0.000 0.856 375 N CB -0.561 37.933 38.487 0.012 0.000 0.993 375 N HN 0.440 nan 8.380 nan 0.000 0.426 376 N N 0.855 119.533 118.700 -0.036 0.000 2.309 376 N HA -0.085 4.650 4.740 -0.009 0.000 0.182 376 N C 0.000 175.463 175.510 -0.079 0.000 1.018 376 N CA 0.786 53.802 53.050 -0.057 0.000 0.876 376 N CB -0.107 38.340 38.487 -0.066 0.000 0.972 376 N HN 0.224 nan 8.380 nan 0.000 0.434 377 N N -0.859 117.777 118.700 -0.107 0.000 2.827 377 N HA 0.220 4.955 4.740 -0.009 0.000 0.240 377 N C -2.514 172.951 175.510 -0.076 0.000 1.352 377 N CA -1.303 51.688 53.050 -0.098 0.000 0.760 377 N CB 1.309 39.718 38.487 -0.130 0.000 1.426 377 N HN -0.229 nan 8.380 nan 0.000 0.561 378 P HA -0.048 nan 4.420 nan 0.000 0.221 378 P C 1.335 178.639 177.300 0.006 0.000 1.145 378 P CA 0.872 63.969 63.100 -0.005 0.000 0.795 378 P CB 0.379 32.077 31.700 -0.005 0.000 0.775 379 L N -1.763 119.455 121.223 -0.008 0.000 2.353 379 L HA -0.126 4.209 4.340 -0.009 0.000 0.220 379 L C 2.223 179.103 176.870 0.016 0.000 1.133 379 L CA 0.850 55.693 54.840 0.005 0.000 0.798 379 L CB -0.771 41.286 42.059 -0.003 0.000 0.922 379 L HN 0.024 nan 8.230 nan 0.000 0.445 380 L N -0.537 120.685 121.223 -0.002 0.000 2.141 380 L HA -0.099 4.236 4.340 -0.009 0.000 0.209 380 L C 2.646 179.605 176.870 0.148 0.000 1.094 380 L CA 1.231 56.096 54.840 0.042 0.000 0.763 380 L CB -0.984 41.006 42.059 -0.116 0.000 0.908 380 L HN 0.312 nan 8.230 nan 0.000 0.437 381 G N -0.419 108.458 108.800 0.128 0.000 2.402 381 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.216 381 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.216 381 G C 1.605 176.560 174.900 0.092 0.000 1.162 381 G CA 0.723 45.899 45.100 0.126 0.000 0.777 381 G HN 0.155 nan 8.290 nan 0.000 0.539 382 V N 1.692 121.648 119.914 0.070 0.000 2.287 382 V HA -0.221 3.893 4.120 -0.009 0.000 0.248 382 V C 2.684 178.814 176.094 0.059 0.000 1.053 382 V CA 1.995 64.330 62.300 0.058 0.000 1.027 382 V CB -0.479 31.370 31.823 0.043 0.000 0.646 382 V HN 0.313 nan 8.190 nan 0.000 0.447 383 N N 0.407 119.144 118.700 0.062 0.000 2.188 383 N HA -0.098 4.637 4.740 -0.009 0.000 0.184 383 N C 1.895 177.448 175.510 0.071 0.000 1.018 383 N CA 1.579 54.665 53.050 0.061 0.000 0.858 383 N CB -0.561 37.963 38.487 0.062 0.000 0.989 383 N HN 0.490 nan 8.380 nan 0.000 0.426 384 A N 1.222 124.098 122.820 0.093 0.000 1.908 384 A HA -0.119 4.196 4.320 -0.009 0.000 0.218 384 A C 2.297 179.920 177.584 0.065 0.000 1.181 384 A CA 1.083 53.172 52.037 0.087 0.000 0.627 384 A CB -0.651 18.409 19.000 0.099 0.000 0.818 384 A HN 0.238 nan 8.150 nan 0.000 0.445 385 I N -0.629 119.979 120.570 0.063 0.000 2.193 385 I HA -0.204 3.961 4.170 -0.009 0.000 0.240 385 I C 2.331 178.472 176.117 0.040 0.000 1.084 385 I CA 1.211 62.541 61.300 0.050 0.000 1.365 385 I CB -0.358 37.674 38.000 0.053 0.000 1.064 385 I HN 0.274 nan 8.210 nan 0.000 0.410 386 I N 0.740 121.334 120.570 0.040 0.000 2.179 386 I HA -0.274 3.891 4.170 -0.009 0.000 0.242 386 I C 2.054 178.189 176.117 0.030 0.000 1.088 386 I CA 1.749 63.069 61.300 0.032 0.000 1.357 386 I CB -0.241 37.779 38.000 0.032 0.000 1.051 386 I HN 0.181 nan 8.210 nan 0.000 0.409 387 K N 0.163 120.585 120.400 0.036 0.000 2.360 387 K HA 0.302 4.617 4.320 -0.009 0.000 0.196 387 K C 0.586 177.207 176.600 0.035 0.000 1.049 387 K CA 0.399 56.707 56.287 0.034 0.000 1.049 387 K CB 0.875 33.398 32.500 0.038 0.000 0.881 387 K HN 0.395 nan 8.250 nan 0.000 0.542 388 G N 1.607 110.431 108.800 0.039 0.000 2.795 388 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.664 388 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.664 388 G C -1.609 173.321 174.900 0.050 0.000 1.381 388 G CA -0.785 44.339 45.100 0.040 0.000 0.853 388 G HN 0.074 nan 8.290 nan 0.000 0.545 389 L N 0.746 121.999 121.223 0.050 0.000 2.470 389 L HA 0.826 5.160 4.340 -0.009 0.000 0.268 389 L C 0.196 177.094 176.870 0.047 0.000 0.964 389 L CA 0.350 55.222 54.840 0.054 0.000 0.839 389 L CB 1.933 44.022 42.059 0.049 0.000 1.276 389 L HN 1.929 nan 8.230 nan 0.000 0.403 390 S N 2.626 118.356 115.700 0.050 0.000 2.618 390 S HA 1.042 5.506 4.470 -0.009 0.000 0.277 390 S C -0.141 174.490 174.600 0.052 0.000 1.138 390 S CA -0.227 58.002 58.200 0.048 0.000 0.844 390 S CB 1.569 64.795 63.200 0.043 0.000 1.127 390 S HN 2.103 nan 8.310 nan 0.000 0.474 391 G N 0.635 109.465 108.800 0.051 0.000 2.710 391 G HA2 0.059 4.014 3.960 -0.009 0.000 0.668 391 G HA3 0.059 4.014 3.960 -0.009 0.000 0.668 391 G C -3.426 171.511 174.900 0.062 0.000 1.320 391 G CA -0.782 44.349 45.100 0.052 0.000 0.860 391 G HN 0.789 nan 8.290 nan 0.000 0.538 392 P HA 0.450 nan 4.420 nan 0.000 0.263 392 P C 0.307 177.664 177.300 0.095 0.000 1.195 392 P CA 0.337 63.479 63.100 0.071 0.000 0.762 392 P CB 0.296 32.030 31.700 0.056 0.000 0.799 393 I N -0.899 119.739 120.570 0.113 0.000 3.174 393 I HA 0.749 4.914 4.170 -0.009 0.000 0.313 393 I C -0.874 175.348 176.117 0.174 0.000 1.155 393 I CA -1.650 59.734 61.300 0.140 0.000 0.977 393 I CB 2.751 40.764 38.000 0.022 0.000 1.248 393 I HN -0.043 nan 8.210 nan 0.000 0.453 394 K N 2.162 122.691 120.400 0.215 0.000 2.426 394 K HA 0.730 5.045 4.320 -0.009 0.000 0.254 394 K C -1.927 174.824 176.600 0.251 0.000 0.936 394 K CA -0.533 55.884 56.287 0.216 0.000 0.801 394 K CB 2.086 34.682 32.500 0.160 0.000 1.139 394 K HN 0.584 nan 8.250 nan 0.000 0.424 395 V N 4.995 125.072 119.914 0.272 0.000 2.443 395 V HA 0.288 4.403 4.120 -0.009 0.000 0.293 395 V C -0.642 175.576 176.094 0.205 0.000 1.021 395 V CA -1.057 61.370 62.300 0.212 0.000 0.848 395 V CB 1.420 33.284 31.823 0.068 0.000 0.998 395 V HN 0.995 nan 8.190 nan 0.000 0.424 396 N N 4.041 122.830 118.700 0.148 0.000 2.714 396 N HA -0.226 4.509 4.740 -0.009 0.000 0.252 396 N C 0.733 176.302 175.510 0.097 0.000 1.014 396 N CA 1.254 54.370 53.050 0.109 0.000 0.735 396 N CB -1.146 37.399 38.487 0.096 0.000 0.924 396 N HN 1.018 nan 8.380 nan 0.000 0.540 397 N N -2.597 116.161 118.700 0.096 0.000 2.828 397 N HA -0.198 4.537 4.740 -0.009 0.000 0.248 397 N C -1.128 174.413 175.510 0.051 0.000 1.044 397 N CA 1.290 54.380 53.050 0.067 0.000 0.851 397 N CB -0.815 37.699 38.487 0.045 0.000 1.136 397 N HN 0.285 nan 8.380 nan 0.000 0.572 398 V N 0.963 120.926 119.914 0.082 0.000 2.435 398 V HA 0.410 4.525 4.120 -0.009 0.000 0.290 398 V C 0.352 176.420 176.094 -0.043 0.000 1.030 398 V CA -1.073 61.221 62.300 -0.009 0.000 0.881 398 V CB 1.748 33.567 31.823 -0.006 0.000 0.983 398 V HN 0.154 nan 8.190 nan 0.000 0.445 399 N N 3.032 121.629 118.700 -0.172 0.000 2.514 399 N HA 0.398 5.133 4.740 -0.009 0.000 0.277 399 N C -1.181 174.099 175.510 -0.384 0.000 1.126 399 N CA 0.066 53.034 53.050 -0.137 0.000 0.978 399 N CB 1.146 39.574 38.487 -0.098 0.000 1.106 399 N HN 0.553 nan 8.380 nan 0.000 0.461 400 Y N 0.331 120.629 120.300 -0.004 0.000 2.536 400 Y HA 0.289 4.834 4.550 -0.009 0.000 0.347 400 Y C 0.617 176.512 175.900 -0.009 0.000 1.000 400 Y CA -0.929 57.164 58.100 -0.013 0.000 1.051 400 Y CB 1.588 40.037 38.460 -0.019 0.000 1.259 400 Y HN 0.434 nan 8.280 nan 0.000 0.468 401 N N 0.263 119.047 118.700 0.141 0.000 2.598 401 N HA 0.247 4.982 4.740 -0.009 0.000 0.295 401 N C -0.441 175.115 175.510 0.077 0.000 1.729 401 N CA 0.006 53.106 53.050 0.082 0.000 0.877 401 N CB 0.276 38.783 38.487 0.034 0.000 1.405 401 N HN 0.881 nan 8.380 nan 0.000 0.491 402 G N -0.617 108.247 108.800 0.107 0.000 2.568 402 G HA2 0.518 4.473 3.960 -0.009 0.000 0.293 402 G HA3 0.518 4.473 3.960 -0.009 0.000 0.293 402 G C -0.933 174.015 174.900 0.079 0.000 1.347 402 G CA -0.422 44.731 45.100 0.089 0.000 1.039 402 G HN 0.343 nan 8.290 nan 0.000 0.523 403 V N -0.582 119.385 119.914 0.087 0.000 2.443 403 V HA 0.696 4.811 4.120 -0.009 0.000 0.293 403 V C -0.389 175.751 176.094 0.077 0.000 1.021 403 V CA -0.887 61.456 62.300 0.072 0.000 0.848 403 V CB 1.251 33.106 31.823 0.053 0.000 0.998 403 V HN 0.781 nan 8.190 nan 0.000 0.424 404 M N 9.318 128.953 119.600 0.058 0.000 2.108 404 M HA 0.590 5.065 4.480 -0.009 0.000 0.354 404 M C -2.468 173.849 176.300 0.028 0.000 1.229 404 M CA -1.519 53.803 55.300 0.038 0.000 1.081 404 M CB 1.488 34.118 32.600 0.051 0.000 1.606 404 M HN 0.502 nan 8.290 nan 0.000 0.467 405 P HA 0.114 nan 4.420 nan 0.000 0.269 405 P C -1.153 176.155 177.300 0.013 0.000 1.215 405 P CA -0.176 62.930 63.100 0.010 0.000 0.780 405 P CB 0.495 32.192 31.700 -0.004 0.000 0.898 406 A N 3.296 126.125 122.820 0.016 0.000 2.498 406 A HA 0.361 4.676 4.320 -0.009 0.000 0.239 406 A C 0.032 177.621 177.584 0.008 0.000 1.068 406 A CA 0.255 52.302 52.037 0.017 0.000 0.766 406 A CB -0.487 18.523 19.000 0.017 0.000 1.003 406 A HN 0.637 nan 8.150 nan 0.000 0.497 407 M N 2.979 122.585 119.600 0.010 0.000 2.327 407 M HA 0.272 4.746 4.480 -0.009 0.000 0.298 407 M C -0.027 176.276 176.300 0.005 0.000 1.065 407 M CA -0.725 54.576 55.300 0.002 0.000 0.916 407 M CB 1.484 34.083 32.600 -0.002 0.000 1.630 407 M HN 0.823 nan 8.290 nan 0.000 0.442 408 N N 6.150 124.849 118.700 -0.001 0.000 2.652 408 N HA 0.101 4.836 4.740 -0.009 0.000 0.259 408 N C -0.837 174.674 175.510 0.002 0.000 1.240 408 N CA 0.043 53.094 53.050 0.001 0.000 0.951 408 N CB -0.659 37.826 38.487 -0.004 0.000 1.281 408 N HN 0.676 nan 8.380 nan 0.000 0.507 409 L N 0.867 122.094 121.223 0.007 0.000 2.439 409 L HA 0.087 4.421 4.340 -0.009 0.000 0.269 409 L C 0.948 177.828 176.870 0.016 0.000 1.179 409 L CA -0.735 54.111 54.840 0.010 0.000 0.828 409 L CB 0.157 42.226 42.059 0.018 0.000 1.106 409 L HN 0.322 nan 8.230 nan 0.000 0.467 410 N N 0.322 119.033 118.700 0.017 0.000 2.379 410 N HA 0.021 4.755 4.740 -0.009 0.000 0.260 410 N C 0.244 175.772 175.510 0.030 0.000 1.254 410 N CA -0.477 52.586 53.050 0.022 0.000 0.958 410 N CB 0.410 38.910 38.487 0.021 0.000 1.208 410 N HN 0.411 nan 8.380 nan 0.000 0.532 411 D N -0.636 119.783 120.400 0.032 0.000 2.123 411 D HA -0.192 4.443 4.640 -0.009 0.000 0.196 411 D C 1.402 177.729 176.300 0.045 0.000 0.992 411 D CA 1.493 55.514 54.000 0.035 0.000 0.833 411 D CB -0.233 40.586 40.800 0.031 0.000 0.954 411 D HN 0.823 nan 8.370 nan 0.000 0.455 412 E N 1.021 121.251 120.200 0.050 0.000 2.051 412 E HA -0.169 4.176 4.350 -0.009 0.000 0.192 412 E C 1.393 178.039 176.600 0.077 0.000 0.991 412 E CA 1.512 57.953 56.400 0.068 0.000 0.799 412 E CB -0.076 29.668 29.700 0.074 0.000 0.748 412 E HN 0.058 nan 8.360 nan 0.000 0.449 413 D N -0.050 120.387 120.400 0.061 0.000 2.144 413 D HA -0.109 4.526 4.640 -0.009 0.000 0.200 413 D C 2.066 178.408 176.300 0.069 0.000 0.978 413 D CA 1.073 55.109 54.000 0.060 0.000 0.833 413 D CB -0.170 40.651 40.800 0.034 0.000 0.961 413 D HN 0.326 nan 8.370 nan 0.000 0.470 414 I N 1.067 121.673 120.570 0.060 0.000 2.202 414 I HA -0.240 3.925 4.170 -0.009 0.000 0.242 414 I C 2.472 178.633 176.117 0.072 0.000 1.091 414 I CA 0.962 62.301 61.300 0.065 0.000 1.368 414 I CB -0.245 37.786 38.000 0.052 0.000 1.058 414 I HN -0.075 nan 8.210 nan 0.000 0.410 415 A N 1.205 124.064 122.820 0.064 0.000 1.883 415 A HA -0.231 4.084 4.320 -0.009 0.000 0.217 415 A C 2.055 179.682 177.584 0.073 0.000 1.186 415 A CA 2.116 54.188 52.037 0.059 0.000 0.624 415 A CB -0.701 18.329 19.000 0.050 0.000 0.822 415 A HN 0.421 nan 8.150 nan 0.000 0.444 416 N N -0.191 118.565 118.700 0.093 0.000 2.106 416 N HA -0.108 4.627 4.740 -0.009 0.000 0.188 416 N C 1.720 177.315 175.510 0.143 0.000 1.029 416 N CA 1.425 54.545 53.050 0.117 0.000 0.848 416 N CB -0.843 37.742 38.487 0.162 0.000 1.007 416 N HN 0.248 nan 8.380 nan 0.000 0.423 417 V N 1.666 121.667 119.914 0.144 0.000 2.407 417 V HA -0.135 3.980 4.120 -0.009 0.000 0.248 417 V C 1.971 178.197 176.094 0.220 0.000 1.055 417 V CA 1.082 63.505 62.300 0.204 0.000 1.049 417 V CB -0.290 31.646 31.823 0.189 0.000 0.662 417 V HN 0.145 nan 8.190 nan 0.000 0.455 418 I N -0.009 120.645 120.570 0.139 0.000 2.252 418 I HA -0.160 4.005 4.170 -0.009 0.000 0.245 418 I C 2.519 178.668 176.117 0.054 0.000 1.102 418 I CA 2.039 63.397 61.300 0.097 0.000 1.385 418 I CB -1.840 36.202 38.000 0.070 0.000 1.064 418 I HN 0.334 nan 8.210 nan 0.000 0.414 419 T N 1.471 116.058 114.554 0.056 0.000 2.708 419 T HA -0.226 4.119 4.350 -0.009 0.000 0.266 419 T C 1.785 176.476 174.700 -0.014 0.000 1.037 419 T CA 1.517 63.625 62.100 0.013 0.000 1.146 419 T CB -0.623 68.257 68.868 0.019 0.000 0.865 419 T HN 0.323 nan 8.240 nan 0.000 0.435 420 F N 2.019 121.910 119.950 -0.098 0.000 2.065 420 F HA -0.196 4.326 4.527 -0.008 0.000 0.298 420 F C 2.206 177.817 175.800 -0.315 0.000 1.112 420 F CA 1.184 59.075 58.000 -0.182 0.000 1.212 420 F CB -0.600 38.318 39.000 -0.136 0.000 0.975 420 F HN -0.085 nan 8.300 nan 0.000 0.476 421 V N 1.136 120.826 119.914 -0.374 0.000 2.343 421 V HA -0.312 3.803 4.120 -0.009 0.000 0.247 421 V C 2.478 178.317 176.094 -0.426 0.000 1.051 421 V CA 2.014 63.996 62.300 -0.529 0.000 1.036 421 V CB -0.777 31.019 31.823 -0.046 0.000 0.654 421 V HN 0.436 nan 8.190 nan 0.000 0.451 422 L N 0.200 121.280 121.223 -0.237 0.000 2.191 422 L HA -0.137 4.198 4.340 -0.009 0.000 0.212 422 L C 1.718 178.449 176.870 -0.232 0.000 1.103 422 L CA 1.302 56.041 54.840 -0.169 0.000 0.769 422 L CB -0.432 41.569 42.059 -0.096 0.000 0.908 422 L HN 0.438 nan 8.230 nan 0.000 0.438 423 N N -0.190 118.302 118.700 -0.347 0.000 2.238 423 N HA 0.110 4.844 4.740 -0.009 0.000 0.222 423 N C -0.438 174.770 175.510 -0.504 0.000 1.133 423 N CA 0.050 52.899 53.050 -0.336 0.000 0.854 423 N CB 0.441 38.776 38.487 -0.253 0.000 1.041 423 N HN 0.352 nan 8.380 nan 0.000 0.510 424 N N -0.754 117.509 118.700 -0.729 0.000 2.469 424 N HA 0.283 5.018 4.740 -0.009 0.000 0.286 424 N C -0.573 174.624 175.510 -0.522 0.000 1.275 424 N CA -0.553 51.929 53.050 -0.947 0.000 0.790 424 N CB 1.017 38.274 38.487 -2.049 0.000 1.446 424 N HN -0.023 nan 8.380 nan 0.000 0.501 425 W N 1.016 122.205 121.300 -0.185 0.000 5.361 425 W HA -0.206 4.449 4.660 -0.009 0.000 0.385 425 W C -0.546 175.918 176.519 -0.093 0.000 1.458 425 W CA 0.414 57.685 57.345 -0.124 0.000 0.922 425 W CB -2.468 26.912 29.460 -0.134 0.000 2.606 425 W HN 0.779 nan 8.180 nan 0.000 1.450 426 D N -1.749 118.683 120.400 0.053 0.000 2.945 426 D HA -0.196 4.439 4.640 -0.009 0.000 0.225 426 D C 0.723 177.032 176.300 0.014 0.000 1.158 426 D CA 1.566 55.580 54.000 0.023 0.000 0.805 426 D CB -1.109 39.717 40.800 0.044 0.000 1.098 426 D HN 0.301 nan 8.370 nan 0.000 0.426 427 N N -0.243 118.449 118.700 -0.013 0.000 2.327 427 N HA 0.403 5.137 4.740 -0.009 0.000 0.257 427 N C 1.416 176.899 175.510 -0.044 0.000 1.281 427 N CA 0.412 53.450 53.050 -0.021 0.000 0.942 427 N CB 0.313 38.778 38.487 -0.037 0.000 1.199 427 N HN 0.094 nan 8.380 nan 0.000 0.532 428 A N -0.410 122.387 122.820 -0.037 0.000 2.206 428 A HA 0.284 4.598 4.320 -0.009 0.000 0.211 428 A C 1.132 178.686 177.584 -0.049 0.000 1.158 428 A CA 1.151 53.167 52.037 -0.035 0.000 0.761 428 A CB -1.049 17.936 19.000 -0.024 0.000 0.801 428 A HN 0.916 nan 8.150 nan 0.000 0.473 429 G N -1.787 106.969 108.800 -0.072 0.000 2.645 429 G HA2 0.325 4.280 3.960 -0.009 0.000 0.239 429 G HA3 0.325 4.280 3.960 -0.009 0.000 0.239 429 G C 1.076 175.939 174.900 -0.061 0.000 1.331 429 G CA 0.233 45.286 45.100 -0.078 0.000 0.890 429 G HN 2.510 nan 8.290 nan 0.000 0.572 430 G N -1.196 107.571 108.800 -0.055 0.000 2.681 430 G HA2 0.454 4.409 3.960 -0.009 0.000 0.220 430 G HA3 0.454 4.409 3.960 -0.009 0.000 0.220 430 G C -0.169 174.705 174.900 -0.043 0.000 1.353 430 G CA 1.233 46.307 45.100 -0.043 0.000 0.872 430 G HN 2.597 nan 8.290 nan 0.000 0.557 431 K N -2.556 117.825 120.400 -0.031 0.000 2.579 431 K HA 0.757 5.072 4.320 -0.009 0.000 0.284 431 K C -1.457 175.136 176.600 -0.011 0.000 0.990 431 K CA -1.108 55.165 56.287 -0.023 0.000 0.880 431 K CB 2.012 34.496 32.500 -0.026 0.000 1.488 431 K HN 1.055 nan 8.250 nan 0.000 0.425 432 V N 1.290 121.204 119.914 -0.000 0.000 2.656 432 V HA 0.437 4.551 4.120 -0.009 0.000 0.307 432 V C -0.317 175.785 176.094 0.013 0.000 1.051 432 V CA -0.679 61.626 62.300 0.008 0.000 0.893 432 V CB 1.744 33.577 31.823 0.017 0.000 0.999 432 V HN 0.975 nan 8.190 nan 0.000 0.426 433 S N 3.166 118.873 115.700 0.011 0.000 2.687 433 S HA 0.690 5.155 4.470 -0.009 0.000 0.283 433 S C 1.229 175.843 174.600 0.022 0.000 1.170 433 S CA 0.072 58.281 58.200 0.014 0.000 1.008 433 S CB 1.861 65.066 63.200 0.008 0.000 1.026 433 S HN 1.173 nan 8.310 nan 0.000 0.541 434 A N 1.308 124.144 122.820 0.027 0.000 1.940 434 A HA -0.113 4.201 4.320 -0.009 0.000 0.219 434 A C 2.146 179.744 177.584 0.024 0.000 1.176 434 A CA 1.570 53.625 52.037 0.031 0.000 0.631 434 A CB -0.875 18.146 19.000 0.036 0.000 0.814 434 A HN 0.926 nan 8.150 nan 0.000 0.446 435 E N 0.296 120.507 120.200 0.018 0.000 2.152 435 E HA -0.224 4.121 4.350 -0.009 0.000 0.192 435 E C 1.860 178.468 176.600 0.013 0.000 0.983 435 E CA 1.281 57.690 56.400 0.015 0.000 0.818 435 E CB -0.732 28.975 29.700 0.011 0.000 0.758 435 E HN 0.805 nan 8.360 nan 0.000 0.467 436 Q N 0.835 120.642 119.800 0.013 0.000 2.084 436 Q HA -0.083 4.252 4.340 -0.009 0.000 0.202 436 Q C 2.467 178.477 176.000 0.016 0.000 0.978 436 Q CA 1.592 57.402 55.803 0.012 0.000 0.844 436 Q CB -0.108 28.636 28.738 0.009 0.000 0.898 436 Q HN 0.121 nan 8.270 nan 0.000 0.426 437 V N 0.936 120.862 119.914 0.020 0.000 2.295 437 V HA -0.300 3.814 4.120 -0.009 0.000 0.246 437 V C 2.290 178.397 176.094 0.022 0.000 1.049 437 V CA 1.790 64.105 62.300 0.024 0.000 1.024 437 V CB -1.086 30.755 31.823 0.031 0.000 0.648 437 V HN 0.425 nan 8.190 nan 0.000 0.447 438 A N 0.910 123.742 122.820 0.020 0.000 1.917 438 A HA -0.328 3.987 4.320 -0.009 0.000 0.219 438 A C 2.288 179.882 177.584 0.015 0.000 1.182 438 A CA 2.591 54.638 52.037 0.018 0.000 0.633 438 A CB -0.550 18.460 19.000 0.017 0.000 0.819 438 A HN 0.713 nan 8.150 nan 0.000 0.448 439 K N -1.304 119.104 120.400 0.014 0.000 2.288 439 K HA -0.089 4.226 4.320 -0.009 0.000 0.201 439 K C 1.704 178.312 176.600 0.012 0.000 1.048 439 K CA 1.197 57.490 56.287 0.012 0.000 0.956 439 K CB -0.091 32.415 32.500 0.009 0.000 0.746 439 K HN 0.297 nan 8.250 nan 0.000 0.461 440 Q N 0.989 120.798 119.800 0.015 0.000 2.291 440 Q HA 0.007 4.342 4.340 -0.009 0.000 0.205 440 Q C 0.559 176.569 176.000 0.018 0.000 0.970 440 Q CA 0.979 56.792 55.803 0.017 0.000 0.876 440 Q CB -0.065 28.686 28.738 0.020 0.000 0.935 440 Q HN 0.356 nan 8.270 nan 0.000 0.455 441 R N 0.000 120.511 120.500 0.018 0.000 2.786 441 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 441 R CA 0.000 56.110 56.100 0.017 0.000 0.921 441 R CB 0.000 30.310 30.300 0.016 0.000 0.687 441 R HN 0.000 nan 8.270 nan 0.000 0.535