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 3is3_1_A DATA FIRST_RESID 11 DATA SEQUENCE YIPGRLDGKV ALVTGSGRGI GAAVAVHLGR LGAKVVVNYA NSTKDAEKVV DATA SEQUENCE SEIKALGSDA IAIKADIRQV PEIVKLFDQA VAHFGHLDIA VSNSGVVSFG DATA SEQUENCE HLKDVTEEEF DRVFSLNTRG QFFVAREAYR HLTEGGRIVL TSSNTSKDFS DATA SEQUENCE VPKHSLYSGS KGAVDSFVRI FSKDCGDKKI TVNAVAPGGT VTDMFHEVSH DATA SEQUENCE HYIPNGTSYT AEQRQQMAAH ASPLHRNGWP QDVANVVGFL VSKEGEWVNG DATA SEQUENCE KVLTLDGGAA 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.908 175.900 0.013 0.000 1.272 11 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 11 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 12 I N 8.862 129.254 120.570 -0.296 0.000 2.354 12 I HA 0.436 4.603 4.170 -0.005 0.000 0.286 12 I C -2.343 173.450 176.117 -0.540 0.000 1.007 12 I CA -3.320 57.755 61.300 -0.376 0.000 1.167 12 I CB 0.810 38.718 38.000 -0.152 0.000 1.320 12 I HN 0.371 nan 8.210 nan 0.000 0.458 13 P HA 0.260 nan 4.420 nan 0.000 0.274 13 P C 0.685 177.912 177.300 -0.121 0.000 1.231 13 P CA 0.072 62.907 63.100 -0.441 0.000 0.790 13 P CB 1.094 32.623 31.700 -0.286 0.000 0.951 14 G N 1.192 109.992 108.800 0.001 0.000 2.143 14 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.248 14 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.248 14 G C 0.328 175.225 174.900 -0.004 0.000 0.991 14 G CA -0.224 44.900 45.100 0.040 0.000 0.689 14 G HN 0.619 nan 8.290 nan 0.000 0.522 15 R N -0.933 119.555 120.500 -0.021 0.000 2.637 15 R HA 0.564 4.901 4.340 -0.005 0.000 0.269 15 R C 0.964 177.249 176.300 -0.026 0.000 1.089 15 R CA -0.120 55.959 56.100 -0.035 0.000 1.177 15 R CB 0.354 30.632 30.300 -0.038 0.000 1.091 15 R HN 0.235 nan 8.270 nan 0.000 0.540 16 L N 1.269 122.467 121.223 -0.042 0.000 3.288 16 L HA 0.223 4.560 4.340 -0.005 0.000 0.293 16 L C -0.589 176.259 176.870 -0.037 0.000 1.294 16 L CA -0.330 54.488 54.840 -0.036 0.000 1.006 16 L CB 0.446 42.475 42.059 -0.051 0.000 1.407 16 L HN 0.426 nan 8.230 nan 0.000 0.592 17 D N 1.574 121.957 120.400 -0.029 0.000 2.458 17 D HA 0.188 4.825 4.640 -0.005 0.000 0.243 17 D C 1.266 177.558 176.300 -0.014 0.000 1.146 17 D CA 1.409 55.392 54.000 -0.027 0.000 0.877 17 D CB 1.645 42.433 40.800 -0.020 0.000 1.176 17 D HN 0.429 nan 8.370 nan 0.000 0.461 18 G N 1.884 110.674 108.800 -0.016 0.000 2.176 18 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.253 18 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.253 18 G C 0.381 175.313 174.900 0.053 0.000 0.979 18 G CA 0.062 45.170 45.100 0.013 0.000 0.641 18 G HN 0.411 nan 8.290 nan 0.000 0.530 19 K N 0.107 120.514 120.400 0.011 0.000 2.095 19 K HA 0.738 5.055 4.320 -0.005 0.000 0.252 19 K C -0.032 176.504 176.600 -0.106 0.000 0.977 19 K CA -0.663 55.639 56.287 0.025 0.000 0.900 19 K CB 2.281 34.784 32.500 0.005 0.000 1.060 19 K HN 0.199 nan 8.250 nan 0.000 0.449 20 V N 0.961 120.775 119.914 -0.167 0.000 2.487 20 V HA 0.576 4.693 4.120 -0.005 0.000 0.298 20 V C -0.483 175.509 176.094 -0.170 0.000 1.028 20 V CA -1.011 61.100 62.300 -0.315 0.000 0.860 20 V CB 1.532 33.043 31.823 -0.521 0.000 0.991 20 V HN 0.862 nan 8.190 nan 0.000 0.427 21 A N 4.981 127.713 122.820 -0.146 0.000 2.365 21 A HA 0.916 5.233 4.320 -0.005 0.000 0.318 21 A C -1.135 176.418 177.584 -0.051 0.000 1.091 21 A CA -0.592 51.406 52.037 -0.066 0.000 0.763 21 A CB 1.561 20.533 19.000 -0.047 0.000 1.248 21 A HN 0.911 nan 8.150 nan 0.000 0.442 22 L N 2.804 124.000 121.223 -0.045 0.000 2.322 22 L HA 0.791 5.128 4.340 -0.005 0.000 0.281 22 L C -1.485 175.363 176.870 -0.036 0.000 1.014 22 L CA -0.640 54.148 54.840 -0.087 0.000 0.815 22 L CB 1.731 43.635 42.059 -0.260 0.000 1.247 22 L HN 0.446 nan 8.230 nan 0.000 0.421 23 V N 3.207 123.111 119.914 -0.017 0.000 2.483 23 V HA 0.427 4.544 4.120 -0.005 0.000 0.297 23 V C 0.251 176.365 176.094 0.034 0.000 1.027 23 V CA -0.464 61.851 62.300 0.025 0.000 0.855 23 V CB 1.883 33.731 31.823 0.041 0.000 0.995 23 V HN 0.877 nan 8.190 nan 0.000 0.424 24 T N 0.642 115.226 114.554 0.050 0.000 2.902 24 T HA 0.605 4.952 4.350 -0.005 0.000 0.280 24 T C 1.040 175.789 174.700 0.082 0.000 0.992 24 T CA 0.350 62.487 62.100 0.062 0.000 1.015 24 T CB 1.463 70.375 68.868 0.074 0.000 1.044 24 T HN 2.104 nan 8.240 nan 0.000 0.520 25 G N 0.827 109.683 108.800 0.094 0.000 2.221 25 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.265 25 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.265 25 G C 0.757 175.722 174.900 0.108 0.000 1.041 25 G CA 0.350 45.511 45.100 0.103 0.000 0.807 25 G HN 0.910 nan 8.290 nan 0.000 0.502 26 S N -0.656 115.118 115.700 0.123 0.000 2.603 26 S HA 0.183 4.649 4.470 -0.005 0.000 0.229 26 S C 2.202 176.853 174.600 0.085 0.000 0.972 26 S CA 1.001 59.261 58.200 0.100 0.000 0.935 26 S CB 0.208 63.464 63.200 0.094 0.000 0.769 26 S HN 1.111 nan 8.310 nan 0.000 0.536 27 G N 0.910 109.780 108.800 0.116 0.000 3.042 27 G HA2 0.164 4.121 3.960 -0.005 0.000 0.212 27 G HA3 0.164 4.121 3.960 -0.005 0.000 0.212 27 G C 0.437 175.387 174.900 0.084 0.000 1.166 27 G CA -0.353 44.800 45.100 0.090 0.000 0.767 27 G HN 0.290 nan 8.290 nan 0.000 0.546 28 R N -1.329 119.224 120.500 0.089 0.000 2.873 28 R HA 0.472 4.809 4.340 -0.005 0.000 0.264 28 R C 1.619 177.970 176.300 0.084 0.000 1.026 28 R CA -0.301 55.852 56.100 0.088 0.000 1.002 28 R CB 1.235 31.592 30.300 0.095 0.000 1.174 28 R HN 0.025 nan 8.270 nan 0.000 0.488 29 G N 1.488 110.342 108.800 0.089 0.000 2.681 29 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.220 29 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.220 29 G C 1.225 176.174 174.900 0.083 0.000 1.210 29 G CA 1.317 46.471 45.100 0.091 0.000 0.783 29 G HN 0.543 nan 8.290 nan 0.000 0.609 30 I N 1.155 121.772 120.570 0.078 0.000 2.142 30 I HA -0.092 4.075 4.170 -0.005 0.000 0.240 30 I C 3.162 179.322 176.117 0.071 0.000 1.078 30 I CA 1.153 62.495 61.300 0.070 0.000 1.343 30 I CB -0.696 37.342 38.000 0.064 0.000 1.046 30 I HN 0.296 nan 8.210 nan 0.000 0.405 31 G N 0.452 109.297 108.800 0.076 0.000 2.440 31 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.218 31 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.218 31 G C 1.865 176.808 174.900 0.071 0.000 1.154 31 G CA 0.877 46.023 45.100 0.076 0.000 0.767 31 G HN 0.498 nan 8.290 nan 0.000 0.552 32 A N 1.253 124.113 122.820 0.067 0.000 1.883 32 A HA 0.206 4.523 4.320 -0.005 0.000 0.217 32 A C 2.838 180.457 177.584 0.059 0.000 1.186 32 A CA 2.438 54.509 52.037 0.056 0.000 0.624 32 A CB -0.874 18.155 19.000 0.049 0.000 0.822 32 A HN 0.845 nan 8.150 nan 0.000 0.444 33 A N -0.720 122.138 122.820 0.063 0.000 1.933 33 A HA 0.018 4.335 4.320 -0.005 0.000 0.218 33 A C 2.235 179.869 177.584 0.084 0.000 1.175 33 A CA 1.760 53.835 52.037 0.062 0.000 0.628 33 A CB -0.873 18.158 19.000 0.051 0.000 0.814 33 A HN 0.386 nan 8.150 nan 0.000 0.444 34 V N -0.178 119.786 119.914 0.083 0.000 2.295 34 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 34 V C 3.068 179.227 176.094 0.109 0.000 1.049 34 V CA 1.913 64.277 62.300 0.106 0.000 1.024 34 V CB -1.242 30.633 31.823 0.087 0.000 0.648 34 V HN 0.620 nan 8.190 nan 0.000 0.447 35 A N -0.121 122.746 122.820 0.078 0.000 1.883 35 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 35 A C 2.393 180.009 177.584 0.053 0.000 1.186 35 A CA 2.278 54.349 52.037 0.057 0.000 0.624 35 A CB -0.806 18.222 19.000 0.047 0.000 0.822 35 A HN 0.333 nan 8.150 nan 0.000 0.444 36 V N -0.547 119.406 119.914 0.065 0.000 2.343 36 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 36 V C 2.498 178.641 176.094 0.082 0.000 1.051 36 V CA 2.562 64.898 62.300 0.059 0.000 1.036 36 V CB -1.030 30.828 31.823 0.057 0.000 0.654 36 V HN 0.822 nan 8.190 nan 0.000 0.451 37 H N -0.014 119.062 119.070 0.011 0.000 2.357 37 H HA -0.062 4.491 4.556 -0.005 0.000 0.301 37 H C 2.016 177.348 175.328 0.007 0.000 1.082 37 H CA 1.714 57.769 56.048 0.011 0.000 1.342 37 H CB -0.203 29.572 29.762 0.022 0.000 1.389 37 H HN 0.319 nan 8.280 nan 0.000 0.511 38 L N -0.906 120.313 121.223 -0.007 0.000 2.083 38 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 38 L C 2.767 179.579 176.870 -0.097 0.000 1.083 38 L CA 1.055 55.850 54.840 -0.075 0.000 0.752 38 L CB -0.849 41.200 42.059 -0.016 0.000 0.899 38 L HN 0.455 nan 8.230 nan 0.000 0.433 39 G N -0.119 108.644 108.800 -0.061 0.000 2.418 39 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.217 39 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.217 39 G C 1.768 176.622 174.900 -0.078 0.000 1.158 39 G CA 0.635 45.697 45.100 -0.063 0.000 0.771 39 G HN 0.257 nan 8.290 nan 0.000 0.545 40 R N -0.126 120.320 120.500 -0.090 0.000 2.096 40 R HA 0.108 4.445 4.340 -0.005 0.000 0.235 40 R C 2.311 178.529 176.300 -0.136 0.000 1.127 40 R CA 0.761 56.804 56.100 -0.094 0.000 0.968 40 R CB -0.293 29.964 30.300 -0.073 0.000 0.861 40 R HN 0.388 nan 8.270 nan 0.000 0.440 41 L N -0.843 120.255 121.223 -0.208 0.000 2.552 41 L HA 0.093 4.430 4.340 -0.005 0.000 0.227 41 L C 1.275 178.079 176.870 -0.111 0.000 1.146 41 L CA 0.815 55.546 54.840 -0.181 0.000 0.858 41 L CB 0.291 42.212 42.059 -0.230 0.000 0.969 41 L HN 0.644 nan 8.230 nan 0.000 0.451 42 G N -0.908 107.833 108.800 -0.098 0.000 2.192 42 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.193 42 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.193 42 G C 0.338 175.185 174.900 -0.088 0.000 0.999 42 G CA -0.195 44.859 45.100 -0.077 0.000 0.659 42 G HN 0.416 nan 8.290 nan 0.000 0.503 43 A N 0.474 123.233 122.820 -0.101 0.000 2.407 43 A HA 0.649 4.966 4.320 -0.005 0.000 0.248 43 A C 0.564 178.040 177.584 -0.181 0.000 1.082 43 A CA 0.250 52.209 52.037 -0.129 0.000 0.785 43 A CB 0.360 19.293 19.000 -0.112 0.000 1.020 43 A HN 0.390 nan 8.150 nan 0.000 0.489 44 K N 0.553 120.770 120.400 -0.305 0.000 2.218 44 K HA 0.491 4.808 4.320 -0.005 0.000 0.276 44 K C -1.074 175.260 176.600 -0.443 0.000 1.022 44 K CA -0.287 55.702 56.287 -0.498 0.000 0.946 44 K CB 1.312 33.203 32.500 -1.016 0.000 1.000 44 K HN 0.363 nan 8.250 nan 0.000 0.468 45 V N 2.875 122.648 119.914 -0.235 0.000 2.531 45 V HA 0.163 4.280 4.120 -0.005 0.000 0.301 45 V C -0.384 175.801 176.094 0.153 0.000 1.034 45 V CA -1.086 61.187 62.300 -0.045 0.000 0.865 45 V CB 1.825 33.639 31.823 -0.014 0.000 0.995 45 V HN 0.459 nan 8.190 nan 0.000 0.424 46 V N 5.609 125.614 119.914 0.150 0.000 2.389 46 V HA 0.182 4.299 4.120 -0.005 0.000 0.264 46 V C 0.254 176.378 176.094 0.050 0.000 1.049 46 V CA -0.315 62.059 62.300 0.124 0.000 0.932 46 V CB 1.394 33.244 31.823 0.045 0.000 1.011 46 V HN 0.639 nan 8.190 nan 0.000 0.475 47 V N 6.597 126.551 119.914 0.067 0.000 2.338 47 V HA 0.163 4.280 4.120 -0.005 0.000 0.255 47 V C 0.697 176.879 176.094 0.147 0.000 1.082 47 V CA -0.186 62.160 62.300 0.076 0.000 0.951 47 V CB 0.220 32.071 31.823 0.046 0.000 1.102 47 V HN 0.916 nan 8.190 nan 0.000 0.489 48 N N 4.768 123.532 118.700 0.108 0.000 2.498 48 N HA 0.443 5.180 4.740 -0.005 0.000 0.287 48 N C -1.134 174.507 175.510 0.218 0.000 1.097 48 N CA -0.226 52.892 53.050 0.113 0.000 0.973 48 N CB 1.887 40.360 38.487 -0.024 0.000 1.153 48 N HN 0.598 nan 8.380 nan 0.000 0.472 49 Y N -0.701 119.596 120.300 -0.005 0.000 2.656 49 Y HA 0.630 5.177 4.550 -0.006 0.000 0.334 49 Y C -0.454 175.455 175.900 0.016 0.000 1.179 49 Y CA -0.961 57.146 58.100 0.012 0.000 1.050 49 Y CB 0.802 39.269 38.460 0.011 0.000 1.308 49 Y HN 0.363 nan 8.280 nan 0.000 0.456 50 A N 0.585 123.427 122.820 0.036 0.000 2.063 50 A HA 0.177 4.494 4.320 -0.005 0.000 0.211 50 A C 1.035 178.619 177.584 0.001 0.000 1.177 50 A CA 1.375 53.388 52.037 -0.040 0.000 0.759 50 A CB -0.299 18.724 19.000 0.038 0.000 0.857 50 A HN 0.817 nan 8.150 nan 0.000 0.468 51 N N -1.157 117.660 118.700 0.194 0.000 3.458 51 N HA 0.031 4.768 4.740 -0.005 0.000 0.228 51 N C 0.231 175.916 175.510 0.293 0.000 1.248 51 N CA 0.759 53.919 53.050 0.184 0.000 1.187 51 N CB 0.140 38.703 38.487 0.127 0.000 1.130 51 N HN 0.029 nan 8.380 nan 0.000 0.812 52 S N 0.591 116.430 115.700 0.232 0.000 2.430 52 S HA 0.198 4.665 4.470 -0.005 0.000 0.282 52 S C 0.679 175.283 174.600 0.007 0.000 1.186 52 S CA -0.037 58.235 58.200 0.121 0.000 1.060 52 S CB -0.022 63.206 63.200 0.047 0.000 0.966 52 S HN 0.388 nan 8.310 nan 0.000 0.501 53 T N 5.441 120.034 114.554 0.065 0.000 2.746 53 T HA -0.108 4.239 4.350 -0.005 0.000 0.267 53 T C 1.825 176.408 174.700 -0.194 0.000 1.039 53 T CA 1.396 63.427 62.100 -0.115 0.000 1.142 53 T CB -0.200 68.724 68.868 0.093 0.000 0.866 53 T HN 0.727 nan 8.240 nan 0.000 0.444 54 K N 0.780 121.128 120.400 -0.087 0.000 2.032 54 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 54 K C 1.794 178.330 176.600 -0.107 0.000 1.048 54 K CA 1.880 58.120 56.287 -0.077 0.000 0.927 54 K CB -0.140 32.340 32.500 -0.034 0.000 0.712 54 K HN 0.174 nan 8.250 nan 0.000 0.441 55 D N 0.232 120.565 120.400 -0.111 0.000 2.097 55 D HA -0.148 4.489 4.640 -0.005 0.000 0.195 55 D C 1.786 177.980 176.300 -0.176 0.000 0.989 55 D CA 1.497 55.433 54.000 -0.106 0.000 0.827 55 D CB -0.306 40.458 40.800 -0.060 0.000 0.966 55 D HN 0.382 nan 8.370 nan 0.000 0.456 56 A N 1.070 123.673 122.820 -0.363 0.000 1.972 56 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 56 A C 1.980 179.399 177.584 -0.275 0.000 1.169 56 A CA 1.202 52.965 52.037 -0.457 0.000 0.635 56 A CB -0.275 18.015 19.000 -1.183 0.000 0.810 56 A HN 0.053 nan 8.150 nan 0.000 0.446 57 E N 0.217 120.277 120.200 -0.234 0.000 2.274 57 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 57 E C 1.764 178.315 176.600 -0.081 0.000 0.996 57 E CA 0.730 57.052 56.400 -0.131 0.000 0.840 57 E CB -0.198 29.441 29.700 -0.101 0.000 0.772 57 E HN 0.623 nan 8.360 nan 0.000 0.491 58 K N 0.502 120.854 120.400 -0.080 0.000 2.097 58 K HA -0.056 4.261 4.320 -0.005 0.000 0.205 58 K C 2.209 178.788 176.600 -0.036 0.000 1.050 58 K CA 0.795 57.054 56.287 -0.046 0.000 0.938 58 K CB 0.001 32.478 32.500 -0.038 0.000 0.718 58 K HN -0.027 nan 8.250 nan 0.000 0.442 59 V N 1.125 121.011 119.914 -0.047 0.000 2.307 59 V HA -0.205 3.912 4.120 -0.005 0.000 0.245 59 V C 2.349 178.434 176.094 -0.016 0.000 1.045 59 V CA 1.330 63.615 62.300 -0.025 0.000 1.024 59 V CB -0.299 31.509 31.823 -0.025 0.000 0.651 59 V HN 0.043 nan 8.190 nan 0.000 0.449 60 V N -0.040 119.857 119.914 -0.028 0.000 2.282 60 V HA -0.290 3.827 4.120 -0.005 0.000 0.249 60 V C 2.594 178.689 176.094 0.001 0.000 1.057 60 V CA 2.534 64.829 62.300 -0.007 0.000 1.032 60 V CB -0.757 31.056 31.823 -0.017 0.000 0.645 60 V HN 0.559 nan 8.190 nan 0.000 0.447 61 S N -1.020 114.673 115.700 -0.010 0.000 2.382 61 S HA -0.243 4.224 4.470 -0.005 0.000 0.228 61 S C 2.007 176.607 174.600 -0.000 0.000 1.027 61 S CA 1.710 59.907 58.200 -0.004 0.000 0.991 61 S CB -0.259 62.935 63.200 -0.011 0.000 0.823 61 S HN 0.750 nan 8.310 nan 0.000 0.469 62 E N 0.756 120.955 120.200 -0.002 0.000 2.106 62 E HA -0.091 4.256 4.350 -0.005 0.000 0.192 62 E C 1.866 178.469 176.600 0.005 0.000 0.984 62 E CA 0.905 57.306 56.400 0.002 0.000 0.806 62 E CB -0.124 29.578 29.700 0.003 0.000 0.750 62 E HN 0.488 nan 8.360 nan 0.000 0.458 63 I N 0.851 121.425 120.570 0.007 0.000 2.252 63 I HA -0.259 3.908 4.170 -0.005 0.000 0.245 63 I C 2.371 178.492 176.117 0.007 0.000 1.102 63 I CA 1.114 62.418 61.300 0.006 0.000 1.385 63 I CB -0.164 37.842 38.000 0.010 0.000 1.064 63 I HN 0.033 nan 8.210 nan 0.000 0.414 64 K N 0.965 121.374 120.400 0.015 0.000 2.097 64 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 64 K C 2.237 178.843 176.600 0.010 0.000 1.049 64 K CA 1.476 57.774 56.287 0.018 0.000 0.933 64 K CB -0.284 32.231 32.500 0.025 0.000 0.717 64 K HN 0.302 nan 8.250 nan 0.000 0.442 65 A N 1.261 124.085 122.820 0.006 0.000 2.019 65 A HA -0.095 4.222 4.320 -0.005 0.000 0.219 65 A C 1.941 179.525 177.584 -0.000 0.000 1.164 65 A CA 1.121 53.160 52.037 0.003 0.000 0.644 65 A CB -0.464 18.537 19.000 0.001 0.000 0.805 65 A HN 0.181 nan 8.150 nan 0.000 0.449 66 L N -1.547 119.675 121.223 -0.002 0.000 2.554 66 L HA 0.143 4.480 4.340 -0.005 0.000 0.226 66 L C 1.703 178.567 176.870 -0.010 0.000 1.137 66 L CA 0.620 55.456 54.840 -0.006 0.000 0.863 66 L CB -0.111 41.943 42.059 -0.009 0.000 0.985 66 L HN 0.597 nan 8.230 nan 0.000 0.451 67 G N -0.909 107.887 108.800 -0.006 0.000 2.159 67 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.227 67 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.227 67 G C 0.171 175.065 174.900 -0.010 0.000 0.986 67 G CA 0.076 45.172 45.100 -0.006 0.000 0.651 67 G HN 0.280 nan 8.290 nan 0.000 0.523 68 S N 0.009 115.702 115.700 -0.013 0.000 2.532 68 S HA 0.595 5.062 4.470 -0.005 0.000 0.301 68 S C -0.587 174.011 174.600 -0.002 0.000 1.083 68 S CA -0.583 57.602 58.200 -0.026 0.000 1.025 68 S CB 2.143 65.313 63.200 -0.050 0.000 1.056 68 S HN 0.335 nan 8.310 nan 0.000 0.494 69 D N 1.185 121.584 120.400 -0.002 0.000 2.304 69 D HA 0.663 5.300 4.640 -0.005 0.000 0.247 69 D C -0.447 175.931 176.300 0.130 0.000 1.089 69 D CA 0.072 54.130 54.000 0.095 0.000 0.910 69 D CB 1.193 42.105 40.800 0.188 0.000 1.199 69 D HN 0.661 nan 8.370 nan 0.000 0.426 70 A N 2.608 125.573 122.820 0.242 0.000 2.606 70 A HA 0.694 5.011 4.320 -0.005 0.000 0.293 70 A C -1.436 176.284 177.584 0.227 0.000 1.082 70 A CA -0.675 51.516 52.037 0.258 0.000 0.685 70 A CB 1.099 20.163 19.000 0.105 0.000 1.284 70 A HN 0.553 nan 8.150 nan 0.000 0.408 71 I N 0.379 121.044 120.570 0.158 0.000 2.722 71 I HA 0.701 4.868 4.170 -0.005 0.000 0.295 71 I C -0.117 175.984 176.117 -0.026 0.000 1.161 71 I CA -0.786 60.480 61.300 -0.057 0.000 1.032 71 I CB 1.991 39.739 38.000 -0.420 0.000 1.244 71 I HN 0.959 nan 8.210 nan 0.000 0.421 72 A N 8.183 130.986 122.820 -0.029 0.000 2.289 72 A HA 0.739 5.056 4.320 -0.005 0.000 0.298 72 A C -0.798 176.852 177.584 0.109 0.000 1.208 72 A CA -0.280 51.795 52.037 0.063 0.000 0.845 72 A CB 0.150 19.150 19.000 -0.000 0.000 1.125 72 A HN 0.600 nan 8.150 nan 0.000 0.517 73 I N 2.580 123.235 120.570 0.142 0.000 2.468 73 I HA 0.285 4.451 4.170 -0.005 0.000 0.285 73 I C 0.096 176.167 176.117 -0.077 0.000 1.039 73 I CA -0.526 60.787 61.300 0.022 0.000 1.074 73 I CB 1.930 39.882 38.000 -0.080 0.000 1.228 73 I HN 0.688 nan 8.210 nan 0.000 0.436 74 K N 4.676 124.919 120.400 -0.261 0.000 2.185 74 K HA 0.781 5.098 4.320 -0.005 0.000 0.271 74 K C -0.702 175.691 176.600 -0.344 0.000 1.013 74 K CA -0.219 55.657 56.287 -0.684 0.000 0.943 74 K CB 1.278 33.362 32.500 -0.693 0.000 0.998 74 K HN 0.785 nan 8.250 nan 0.000 0.468 75 A N 2.620 125.247 122.820 -0.323 0.000 2.566 75 A HA 0.191 4.508 4.320 -0.005 0.000 0.297 75 A C -1.788 175.725 177.584 -0.117 0.000 1.059 75 A CA -0.808 51.134 52.037 -0.158 0.000 0.691 75 A CB 1.423 20.371 19.000 -0.086 0.000 1.282 75 A HN 0.737 nan 8.150 nan 0.000 0.401 76 D N 2.573 122.934 120.400 -0.066 0.000 2.393 76 D HA 0.226 4.863 4.640 -0.005 0.000 0.232 76 D C 0.923 177.227 176.300 0.007 0.000 1.192 76 D CA -0.435 53.549 54.000 -0.026 0.000 0.882 76 D CB 0.265 41.054 40.800 -0.017 0.000 1.038 76 D HN 0.316 nan 8.370 nan 0.000 0.499 77 I N 3.590 124.177 120.570 0.027 0.000 2.916 77 I HA -0.137 4.030 4.170 -0.005 0.000 0.267 77 I C 2.007 178.175 176.117 0.084 0.000 1.263 77 I CA 0.576 61.917 61.300 0.069 0.000 1.471 77 I CB -0.472 37.579 38.000 0.084 0.000 1.089 77 I HN 0.404 nan 8.210 nan 0.000 0.468 78 R N 0.564 121.102 120.500 0.063 0.000 2.189 78 R HA -0.057 4.280 4.340 -0.005 0.000 0.223 78 R C 0.577 176.902 176.300 0.041 0.000 1.092 78 R CA 0.534 56.673 56.100 0.066 0.000 0.989 78 R CB -0.073 30.262 30.300 0.058 0.000 0.876 78 R HN 0.501 nan 8.270 nan 0.000 0.457 79 Q N 0.810 120.622 119.800 0.021 0.000 2.398 79 Q HA 0.133 4.470 4.340 -0.005 0.000 0.251 79 Q C 0.868 176.854 176.000 -0.024 0.000 0.999 79 Q CA -0.380 55.418 55.803 -0.010 0.000 0.874 79 Q CB 2.052 30.784 28.738 -0.009 0.000 1.215 79 Q HN -0.014 nan 8.270 nan 0.000 0.470 80 V N 4.447 124.308 119.914 -0.088 0.000 2.324 80 V HA -0.223 3.894 4.120 -0.005 0.000 0.250 80 V C -0.946 175.108 176.094 -0.067 0.000 1.060 80 V CA 1.847 64.066 62.300 -0.136 0.000 1.042 80 V CB -1.207 30.359 31.823 -0.429 0.000 0.650 80 V HN 0.664 nan 8.190 nan 0.000 0.450 81 P HA -0.154 nan 4.420 nan 0.000 0.218 81 P C 1.510 178.812 177.300 0.004 0.000 1.148 81 P CA 1.352 64.438 63.100 -0.023 0.000 0.822 81 P CB -0.030 31.654 31.700 -0.026 0.000 0.784 82 E N -0.744 119.458 120.200 0.002 0.000 2.152 82 E HA -0.063 4.284 4.350 -0.005 0.000 0.192 82 E C 2.042 178.668 176.600 0.044 0.000 0.983 82 E CA 0.655 57.061 56.400 0.010 0.000 0.818 82 E CB -0.412 29.283 29.700 -0.008 0.000 0.758 82 E HN 0.296 nan 8.360 nan 0.000 0.467 83 I N 0.807 121.423 120.570 0.077 0.000 2.252 83 I HA -0.239 3.928 4.170 -0.005 0.000 0.245 83 I C 2.393 178.635 176.117 0.210 0.000 1.102 83 I CA 0.711 62.114 61.300 0.172 0.000 1.385 83 I CB -0.336 37.771 38.000 0.180 0.000 1.064 83 I HN -0.042 nan 8.210 nan 0.000 0.414 84 V N 1.213 121.199 119.914 0.121 0.000 2.252 84 V HA -0.329 3.788 4.120 -0.005 0.000 0.249 84 V C 2.485 178.651 176.094 0.121 0.000 1.056 84 V CA 1.994 64.372 62.300 0.130 0.000 1.022 84 V CB -0.752 31.128 31.823 0.094 0.000 0.641 84 V HN 0.401 nan 8.190 nan 0.000 0.445 85 K N -0.491 119.954 120.400 0.075 0.000 2.057 85 K HA -0.177 4.140 4.320 -0.005 0.000 0.207 85 K C 2.126 178.735 176.600 0.016 0.000 1.049 85 K CA 1.504 57.817 56.287 0.044 0.000 0.931 85 K CB -0.448 32.062 32.500 0.018 0.000 0.714 85 K HN 0.337 nan 8.250 nan 0.000 0.440 86 L N 0.601 121.830 121.223 0.011 0.000 2.012 86 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 86 L C 1.937 178.710 176.870 -0.163 0.000 1.073 86 L CA 1.793 56.586 54.840 -0.078 0.000 0.748 86 L CB -0.540 41.467 42.059 -0.086 0.000 0.891 86 L HN 0.012 nan 8.230 nan 0.000 0.431 87 F N 0.126 119.942 119.950 -0.223 0.000 2.186 87 F HA -0.151 4.373 4.527 -0.006 0.000 0.299 87 F C 2.302 177.852 175.800 -0.417 0.000 1.090 87 F CA 1.519 59.249 58.000 -0.450 0.000 1.307 87 F CB -0.633 37.843 39.000 -0.873 0.000 1.019 87 F HN 0.169 nan 8.300 nan 0.000 0.489 88 D N -0.030 120.342 120.400 -0.046 0.000 2.104 88 D HA -0.198 4.439 4.640 -0.005 0.000 0.194 88 D C 2.170 178.503 176.300 0.055 0.000 0.994 88 D CA 1.358 55.429 54.000 0.118 0.000 0.830 88 D CB -0.498 40.388 40.800 0.143 0.000 0.959 88 D HN 0.373 nan 8.370 nan 0.000 0.452 89 Q N 0.058 119.857 119.800 -0.002 0.000 2.119 89 Q HA -0.015 4.322 4.340 -0.005 0.000 0.201 89 Q C 2.207 178.185 176.000 -0.035 0.000 0.972 89 Q CA 1.156 56.946 55.803 -0.022 0.000 0.847 89 Q CB -0.062 28.644 28.738 -0.053 0.000 0.903 89 Q HN 0.219 nan 8.270 nan 0.000 0.433 90 A N 0.425 123.202 122.820 -0.072 0.000 1.865 90 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 90 A C 2.317 179.931 177.584 0.050 0.000 1.191 90 A CA 1.555 53.565 52.037 -0.046 0.000 0.623 90 A CB -0.820 18.088 19.000 -0.153 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.444 91 V N -0.223 119.732 119.914 0.069 0.000 2.427 91 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 91 V C 3.017 179.169 176.094 0.098 0.000 1.051 91 V CA 1.843 64.217 62.300 0.124 0.000 1.048 91 V CB -1.155 30.788 31.823 0.200 0.000 0.666 91 V HN 0.624 nan 8.190 nan 0.000 0.456 92 A N -0.694 122.169 122.820 0.072 0.000 1.969 92 A HA -0.269 4.048 4.320 -0.005 0.000 0.218 92 A C 2.091 179.682 177.584 0.012 0.000 1.169 92 A CA 2.220 54.285 52.037 0.046 0.000 0.635 92 A CB -0.681 18.343 19.000 0.040 0.000 0.810 92 A HN 0.734 nan 8.150 nan 0.000 0.445 93 H N -2.150 116.845 119.070 -0.125 0.000 2.317 93 H HA 0.066 4.619 4.556 -0.005 0.000 0.304 93 H C 1.094 176.257 175.328 -0.275 0.000 1.067 93 H CA 1.730 57.611 56.048 -0.278 0.000 1.352 93 H CB -0.126 29.336 29.762 -0.500 0.000 1.398 93 H HN 0.393 nan 8.280 nan 0.000 0.510 94 F N -0.789 119.135 119.950 -0.044 0.000 2.749 94 F HA 0.286 4.810 4.527 -0.005 0.000 0.300 94 F C 2.062 177.831 175.800 -0.052 0.000 1.103 94 F CA 0.676 58.613 58.000 -0.104 0.000 1.342 94 F CB 0.562 39.513 39.000 -0.082 0.000 1.098 94 F HN 0.487 nan 8.300 nan 0.000 0.586 95 G N -0.318 108.572 108.800 0.149 0.000 2.317 95 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.227 95 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.227 95 G C 0.312 175.360 174.900 0.245 0.000 1.042 95 G CA 0.266 45.470 45.100 0.172 0.000 0.623 95 G HN 0.604 nan 8.290 nan 0.000 0.509 96 H N -1.701 117.440 119.070 0.119 0.000 2.932 96 H HA 0.735 5.287 4.556 -0.005 0.000 0.307 96 H C -2.231 173.166 175.328 0.115 0.000 1.391 96 H CA -0.610 55.497 56.048 0.099 0.000 1.130 96 H CB 1.243 31.040 29.762 0.058 0.000 1.836 96 H HN 0.853 nan 8.280 nan 0.000 0.522 97 L N 1.273 122.525 121.223 0.048 0.000 2.464 97 L HA 0.368 4.705 4.340 -0.005 0.000 0.266 97 L C -0.508 176.429 176.870 0.112 0.000 0.965 97 L CA -0.143 54.694 54.840 -0.004 0.000 0.833 97 L CB 1.966 44.081 42.059 0.095 0.000 1.296 97 L HN 0.767 nan 8.230 nan 0.000 0.405 98 D N 4.242 124.682 120.400 0.068 0.000 2.431 98 D HA 0.308 4.945 4.640 -0.005 0.000 0.227 98 D C 0.014 176.354 176.300 0.067 0.000 1.030 98 D CA 0.940 55.000 54.000 0.100 0.000 0.897 98 D CB 1.317 42.180 40.800 0.105 0.000 1.058 98 D HN 0.318 nan 8.370 nan 0.000 0.500 99 I N 0.807 121.407 120.570 0.050 0.000 2.533 99 I HA 0.464 4.631 4.170 -0.005 0.000 0.290 99 I C -1.065 175.096 176.117 0.073 0.000 1.056 99 I CA -0.856 60.475 61.300 0.051 0.000 1.057 99 I CB 2.490 40.503 38.000 0.021 0.000 1.240 99 I HN -0.212 nan 8.210 nan 0.000 0.423 100 A N 6.095 128.979 122.820 0.108 0.000 2.353 100 A HA 0.820 5.137 4.320 -0.005 0.000 0.299 100 A C -1.182 176.473 177.584 0.119 0.000 1.089 100 A CA -0.507 51.618 52.037 0.147 0.000 0.736 100 A CB 1.423 20.608 19.000 0.309 0.000 1.195 100 A HN 0.397 nan 8.150 nan 0.000 0.447 101 V N 2.031 122.002 119.914 0.096 0.000 2.444 101 V HA 0.555 4.672 4.120 -0.005 0.000 0.294 101 V C 0.408 176.561 176.094 0.098 0.000 1.022 101 V CA -0.496 61.859 62.300 0.091 0.000 0.850 101 V CB 1.701 33.569 31.823 0.075 0.000 0.992 101 V HN 0.913 nan 8.190 nan 0.000 0.426 102 S N 4.231 119.995 115.700 0.107 0.000 2.438 102 S HA 0.364 4.831 4.470 -0.005 0.000 0.293 102 S C 0.476 175.131 174.600 0.092 0.000 1.141 102 S CA -0.642 57.622 58.200 0.107 0.000 1.080 102 S CB 0.264 63.536 63.200 0.120 0.000 0.978 102 S HN 0.761 nan 8.310 nan 0.000 0.479 103 N N 3.371 122.123 118.700 0.088 0.000 2.328 103 N HA 0.114 4.851 4.740 -0.005 0.000 0.247 103 N C -0.755 174.808 175.510 0.087 0.000 1.165 103 N CA -0.173 52.928 53.050 0.085 0.000 0.873 103 N CB 0.936 39.472 38.487 0.083 0.000 1.125 103 N HN 0.344 nan 8.380 nan 0.000 0.513 104 S N 0.553 116.305 115.700 0.087 0.000 2.523 104 S HA 0.667 5.134 4.470 -0.005 0.000 0.275 104 S C 0.706 175.351 174.600 0.075 0.000 1.281 104 S CA -0.406 57.844 58.200 0.084 0.000 1.050 104 S CB 1.582 64.835 63.200 0.088 0.000 0.937 104 S HN 0.512 nan 8.310 nan 0.000 0.492 105 G N 0.755 109.604 108.800 0.081 0.000 2.355 105 G HA2 0.458 4.415 3.960 -0.005 0.000 0.296 105 G HA3 0.458 4.415 3.960 -0.005 0.000 0.296 105 G C -1.412 173.552 174.900 0.107 0.000 1.507 105 G CA -0.326 44.824 45.100 0.083 0.000 0.823 105 G HN 1.087 nan 8.290 nan 0.000 0.569 106 V N -1.945 118.040 119.914 0.118 0.000 2.876 106 V HA 0.892 5.008 4.120 -0.005 0.000 0.312 106 V C 0.026 176.206 176.094 0.142 0.000 1.085 106 V CA -1.096 61.269 62.300 0.108 0.000 0.945 106 V CB 1.172 33.036 31.823 0.069 0.000 1.017 106 V HN 1.273 nan 8.190 nan 0.000 0.428 107 V N 2.531 122.450 119.914 0.007 0.000 3.036 107 V HA 0.838 4.955 4.120 -0.005 0.000 0.308 107 V C 0.262 176.206 176.094 -0.250 0.000 1.070 107 V CA 0.720 62.864 62.300 -0.260 0.000 1.056 107 V CB 1.959 33.587 31.823 -0.324 0.000 1.084 107 V HN 1.422 nan 8.190 nan 0.000 0.471 108 S N 3.093 118.456 115.700 -0.563 0.000 2.535 108 S HA 0.745 5.212 4.470 -0.005 0.000 0.272 108 S C -1.644 172.453 174.600 -0.838 0.000 1.149 108 S CA -0.484 57.457 58.200 -0.433 0.000 0.888 108 S CB 1.059 64.161 63.200 -0.163 0.000 1.110 108 S HN 0.501 nan 8.310 nan 0.000 0.463 109 F N 1.439 121.299 119.950 -0.149 0.000 2.588 109 F HA 0.873 5.397 4.527 -0.005 0.000 0.310 109 F C 0.705 176.456 175.800 -0.082 0.000 1.082 109 F CA -0.138 57.737 58.000 -0.210 0.000 0.929 109 F CB 2.576 41.147 39.000 -0.715 0.000 1.254 109 F HN 0.943 nan 8.300 nan 0.000 0.455 110 G N 0.575 109.466 108.800 0.151 0.000 2.386 110 G HA2 0.174 4.131 3.960 -0.005 0.000 0.302 110 G HA3 0.174 4.131 3.960 -0.005 0.000 0.302 110 G C -2.172 172.820 174.900 0.154 0.000 1.629 110 G CA -1.067 44.123 45.100 0.150 0.000 0.917 110 G HN 0.843 nan 8.290 nan 0.000 0.676 111 H N 1.597 120.706 119.070 0.066 0.000 2.972 111 H HA 0.076 4.631 4.556 -0.002 0.000 0.343 111 H C 1.809 177.166 175.328 0.048 0.000 1.054 111 H CA 0.508 56.586 56.048 0.051 0.000 1.412 111 H CB 1.397 31.184 29.762 0.043 0.000 1.385 111 H HN 0.566 nan 8.280 nan 0.000 0.600 112 L N 5.934 127.210 121.223 0.089 0.000 2.064 112 L HA -0.286 4.051 4.340 -0.005 0.000 0.216 112 L C 2.554 179.561 176.870 0.229 0.000 1.077 112 L CA 2.680 57.599 54.840 0.133 0.000 0.766 112 L CB -0.703 41.377 42.059 0.036 0.000 0.890 112 L HN 0.825 nan 8.230 nan 0.000 0.435 113 K N -1.849 118.805 120.400 0.425 0.000 2.211 113 K HA -0.186 4.131 4.320 -0.005 0.000 0.204 113 K C 0.873 177.526 176.600 0.089 0.000 1.047 113 K CA 1.872 58.260 56.287 0.169 0.000 0.935 113 K CB -0.459 32.037 32.500 -0.006 0.000 0.728 113 K HN 0.431 nan 8.250 nan 0.000 0.452 114 D N 0.980 121.447 120.400 0.113 0.000 2.398 114 D HA 0.084 4.721 4.640 -0.005 0.000 0.210 114 D C -0.226 176.124 176.300 0.084 0.000 1.094 114 D CA -0.055 53.990 54.000 0.075 0.000 0.839 114 D CB 0.678 41.519 40.800 0.069 0.000 0.963 114 D HN -0.035 nan 8.370 nan 0.000 0.506 115 V N 2.584 122.558 119.914 0.101 0.000 2.521 115 V HA 0.095 4.212 4.120 -0.005 0.000 0.286 115 V C 1.107 177.256 176.094 0.092 0.000 1.034 115 V CA 0.001 62.363 62.300 0.103 0.000 1.045 115 V CB 0.803 32.700 31.823 0.123 0.000 0.974 115 V HN 0.180 nan 8.190 nan 0.000 0.480 116 T N 1.032 115.642 114.554 0.092 0.000 2.902 116 T HA 0.344 4.691 4.350 -0.005 0.000 0.280 116 T C 0.986 175.744 174.700 0.098 0.000 0.992 116 T CA -0.648 61.497 62.100 0.075 0.000 1.015 116 T CB 1.395 70.301 68.868 0.064 0.000 1.044 116 T HN 0.660 nan 8.240 nan 0.000 0.520 117 E N 0.635 120.869 120.200 0.056 0.000 2.070 117 E HA -0.233 4.114 4.350 -0.005 0.000 0.197 117 E C 1.962 178.629 176.600 0.113 0.000 1.004 117 E CA 1.846 58.277 56.400 0.052 0.000 0.805 117 E CB -0.103 29.600 29.700 0.006 0.000 0.744 117 E HN 0.754 nan 8.360 nan 0.000 0.451 118 E N 0.544 120.798 120.200 0.090 0.000 2.077 118 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 118 E C 1.907 178.578 176.600 0.118 0.000 0.989 118 E CA 1.199 57.655 56.400 0.093 0.000 0.800 118 E CB -0.042 29.698 29.700 0.067 0.000 0.746 118 E HN 0.130 nan 8.360 nan 0.000 0.452 119 E N -0.111 120.162 120.200 0.121 0.000 2.072 119 E HA -0.139 4.208 4.350 -0.005 0.000 0.190 119 E C 1.612 178.297 176.600 0.141 0.000 0.982 119 E CA 0.658 57.126 56.400 0.112 0.000 0.803 119 E CB -0.334 29.422 29.700 0.094 0.000 0.755 119 E HN 0.252 nan 8.360 nan 0.000 0.453 120 F N 1.540 121.520 119.950 0.051 0.000 2.065 120 F HA -0.240 4.283 4.527 -0.006 0.000 0.298 120 F C 1.663 177.533 175.800 0.116 0.000 1.112 120 F CA 2.252 60.288 58.000 0.060 0.000 1.212 120 F CB -0.343 38.631 39.000 -0.043 0.000 0.975 120 F HN 0.059 nan 8.300 nan 0.000 0.476 121 D N -0.294 120.338 120.400 0.387 0.000 2.144 121 D HA -0.163 4.474 4.640 -0.005 0.000 0.200 121 D C 2.392 178.798 176.300 0.178 0.000 0.978 121 D CA 1.004 55.182 54.000 0.298 0.000 0.833 121 D CB -0.508 40.419 40.800 0.212 0.000 0.961 121 D HN 0.306 nan 8.370 nan 0.000 0.470 122 R N 0.686 121.264 120.500 0.129 0.000 2.096 122 R HA -0.133 4.204 4.340 -0.005 0.000 0.240 122 R C 2.056 178.392 176.300 0.061 0.000 1.139 122 R CA 1.195 57.346 56.100 0.086 0.000 0.952 122 R CB -0.175 30.168 30.300 0.071 0.000 0.854 122 R HN 0.037 nan 8.270 nan 0.000 0.436 123 V N 0.009 119.943 119.914 0.034 0.000 2.302 123 V HA -0.165 3.952 4.120 -0.005 0.000 0.243 123 V C 1.972 178.009 176.094 -0.095 0.000 1.036 123 V CA 1.564 63.839 62.300 -0.042 0.000 1.020 123 V CB -0.518 31.253 31.823 -0.087 0.000 0.657 123 V HN 0.219 nan 8.190 nan 0.000 0.453 124 F N 1.498 121.311 119.950 -0.227 0.000 2.234 124 F HA -0.141 4.381 4.527 -0.008 0.000 0.299 124 F C 2.795 178.595 175.800 0.000 0.000 1.087 124 F CA 1.429 59.330 58.000 -0.165 0.000 1.340 124 F CB -0.666 38.201 39.000 -0.221 0.000 1.031 124 F HN 0.250 nan 8.300 nan 0.000 0.500 125 S N -0.248 115.563 115.700 0.184 0.000 2.383 125 S HA -0.211 4.256 4.470 -0.005 0.000 0.229 125 S C 1.888 176.561 174.600 0.122 0.000 1.030 125 S CA 1.486 59.782 58.200 0.160 0.000 1.002 125 S CB -0.779 62.501 63.200 0.132 0.000 0.829 125 S HN 0.342 nan 8.310 nan 0.000 0.467 126 L N 1.743 123.008 121.223 0.069 0.000 2.189 126 L HA 0.357 4.694 4.340 -0.005 0.000 0.199 126 L C 1.754 178.640 176.870 0.027 0.000 1.074 126 L CA 1.401 56.277 54.840 0.059 0.000 0.783 126 L CB -0.864 41.224 42.059 0.048 0.000 0.955 126 L HN 0.082 nan 8.230 nan 0.000 0.460 127 N N -1.034 117.623 118.700 -0.072 0.000 2.244 127 N HA -0.089 4.648 4.740 -0.005 0.000 0.183 127 N C 1.296 176.720 175.510 -0.143 0.000 1.016 127 N CA 1.788 54.744 53.050 -0.157 0.000 0.866 127 N CB -0.144 38.123 38.487 -0.367 0.000 0.980 127 N HN 0.423 nan 8.380 nan 0.000 0.430 128 T N -0.929 113.550 114.554 -0.125 0.000 3.182 128 T HA 0.155 4.502 4.350 -0.005 0.000 0.244 128 T C 1.781 176.655 174.700 0.291 0.000 0.981 128 T CA -0.172 61.937 62.100 0.015 0.000 1.182 128 T CB 0.591 69.303 68.868 -0.260 0.000 1.043 128 T HN -0.007 nan 8.240 nan 0.000 0.424 129 R N 0.931 121.585 120.500 0.257 0.000 2.073 129 R HA -0.034 4.303 4.340 -0.005 0.000 0.234 129 R C 2.572 179.112 176.300 0.400 0.000 1.134 129 R CA 1.764 58.061 56.100 0.328 0.000 0.952 129 R CB -0.766 29.725 30.300 0.318 0.000 0.850 129 R HN 0.401 nan 8.270 nan 0.000 0.433 130 G N 0.263 109.234 108.800 0.284 0.000 2.446 130 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.217 130 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.217 130 G C 1.247 176.300 174.900 0.256 0.000 1.168 130 G CA 0.599 45.856 45.100 0.263 0.000 0.771 130 G HN 0.402 nan 8.290 nan 0.000 0.551 131 Q N -0.828 119.101 119.800 0.214 0.000 2.124 131 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 131 Q C 2.251 178.359 176.000 0.180 0.000 0.977 131 Q CA 1.069 56.989 55.803 0.195 0.000 0.850 131 Q CB -0.269 28.577 28.738 0.180 0.000 0.901 131 Q HN 0.539 nan 8.270 nan 0.000 0.429 132 F N 0.409 120.364 119.950 0.008 0.000 2.095 132 F HA -0.232 4.290 4.527 -0.008 0.000 0.298 132 F C 1.569 177.108 175.800 -0.435 0.000 1.104 132 F CA 1.428 59.240 58.000 -0.313 0.000 1.232 132 F CB -0.136 38.479 39.000 -0.641 0.000 0.987 132 F HN -0.057 nan 8.300 nan 0.000 0.475 133 F N -0.692 119.379 119.950 0.200 0.000 2.456 133 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 133 F C 2.200 177.953 175.800 -0.079 0.000 1.104 133 F CA 0.702 58.738 58.000 0.060 0.000 1.435 133 F CB -1.003 38.075 39.000 0.131 0.000 1.078 133 F HN -0.215 nan 8.300 nan 0.000 0.546 134 V N 0.073 120.058 119.914 0.119 0.000 2.295 134 V HA -0.330 3.787 4.120 -0.005 0.000 0.246 134 V C 2.617 178.619 176.094 -0.154 0.000 1.049 134 V CA 1.912 64.251 62.300 0.065 0.000 1.024 134 V CB -1.290 30.646 31.823 0.187 0.000 0.648 134 V HN 0.348 nan 8.190 nan 0.000 0.447 135 A N -0.221 122.466 122.820 -0.221 0.000 1.902 135 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 135 A C 2.420 179.682 177.584 -0.535 0.000 1.181 135 A CA 2.057 53.854 52.037 -0.400 0.000 0.623 135 A CB -0.593 18.045 19.000 -0.604 0.000 0.818 135 A HN 0.478 nan 8.150 nan 0.000 0.443 136 R N -0.554 119.589 120.500 -0.594 0.000 2.083 136 R HA -0.155 4.182 4.340 -0.005 0.000 0.237 136 R C 1.820 177.974 176.300 -0.243 0.000 1.137 136 R CA 1.685 57.528 56.100 -0.428 0.000 0.951 136 R CB -0.182 29.968 30.300 -0.249 0.000 0.851 136 R HN 0.441 nan 8.270 nan 0.000 0.434 137 E N 0.086 120.086 120.200 -0.334 0.000 2.152 137 E HA -0.092 4.255 4.350 -0.005 0.000 0.192 137 E C 1.770 177.959 176.600 -0.685 0.000 0.983 137 E CA 1.045 57.170 56.400 -0.460 0.000 0.818 137 E CB -0.124 29.148 29.700 -0.713 0.000 0.758 137 E HN 0.439 nan 8.360 nan 0.000 0.467 138 A N 0.620 122.964 122.820 -0.794 0.000 1.873 138 A HA -0.206 4.111 4.320 -0.005 0.000 0.215 138 A C 2.160 179.675 177.584 -0.115 0.000 1.186 138 A CA 1.398 53.225 52.037 -0.350 0.000 0.616 138 A CB -0.891 18.060 19.000 -0.082 0.000 0.823 138 A HN 0.344 nan 8.150 nan 0.000 0.442 139 Y N 0.718 120.878 120.300 -0.234 0.000 2.128 139 Y HA -0.264 4.283 4.550 -0.005 0.000 0.284 139 Y C 2.479 178.303 175.900 -0.125 0.000 1.154 139 Y CA 2.284 60.276 58.100 -0.179 0.000 1.149 139 Y CB -0.288 38.017 38.460 -0.258 0.000 0.976 139 Y HN 0.252 nan 8.280 nan 0.000 0.505 140 R N -1.410 119.028 120.500 -0.104 0.000 2.120 140 R HA -0.160 4.177 4.340 -0.005 0.000 0.234 140 R C 1.524 177.637 176.300 -0.313 0.000 1.123 140 R CA 1.826 57.806 56.100 -0.199 0.000 0.975 140 R CB -0.344 29.877 30.300 -0.132 0.000 0.866 140 R HN 0.519 nan 8.270 nan 0.000 0.446 141 H N -1.324 117.663 119.070 -0.138 0.000 2.639 141 H HA 0.147 4.700 4.556 -0.006 0.000 0.267 141 H C -0.241 175.083 175.328 -0.006 0.000 0.958 141 H CA -0.295 55.742 56.048 -0.018 0.000 1.221 141 H CB 0.384 30.228 29.762 0.138 0.000 1.446 141 H HN -0.102 nan 8.280 nan 0.000 0.512 142 L N 2.117 123.369 121.223 0.048 0.000 2.461 142 L HA 0.072 4.409 4.340 -0.005 0.000 0.272 142 L C 0.881 177.747 176.870 -0.007 0.000 1.197 142 L CA 0.126 54.992 54.840 0.043 0.000 0.836 142 L CB 0.596 42.661 42.059 0.010 0.000 1.105 142 L HN 0.278 nan 8.230 nan 0.000 0.477 143 T N 0.155 114.741 114.554 0.055 0.000 2.898 143 T HA 0.168 4.515 4.350 -0.005 0.000 0.301 143 T C 0.191 174.885 174.700 -0.011 0.000 1.049 143 T CA -0.995 61.121 62.100 0.027 0.000 1.095 143 T CB 0.332 69.244 68.868 0.073 0.000 0.976 143 T HN 0.435 nan 8.240 nan 0.000 0.539 144 E N 0.931 121.113 120.200 -0.029 0.000 2.502 144 E HA 0.237 4.584 4.350 -0.005 0.000 0.261 144 E C 1.426 178.025 176.600 -0.002 0.000 0.974 144 E CA 1.336 57.721 56.400 -0.024 0.000 0.936 144 E CB 0.285 29.972 29.700 -0.022 0.000 0.926 144 E HN 1.161 nan 8.360 nan 0.000 0.459 145 G N 2.469 111.274 108.800 0.009 0.000 2.141 145 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.242 145 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.242 145 G C 0.654 175.569 174.900 0.025 0.000 0.982 145 G CA 0.084 45.197 45.100 0.021 0.000 0.662 145 G HN 0.782 nan 8.290 nan 0.000 0.527 146 G N -0.883 107.931 108.800 0.024 0.000 2.516 146 G HA2 0.608 4.565 3.960 -0.005 0.000 0.276 146 G HA3 0.608 4.565 3.960 -0.005 0.000 0.276 146 G C -0.034 174.885 174.900 0.033 0.000 1.390 146 G CA -0.471 44.649 45.100 0.033 0.000 1.050 146 G HN 0.424 nan 8.290 nan 0.000 0.519 147 R N -1.033 119.490 120.500 0.039 0.000 2.548 147 R HA 0.420 4.757 4.340 -0.005 0.000 0.280 147 R C -1.373 174.960 176.300 0.055 0.000 1.061 147 R CA -0.504 55.618 56.100 0.037 0.000 0.915 147 R CB 1.792 32.105 30.300 0.022 0.000 1.210 147 R HN 0.436 nan 8.270 nan 0.000 0.442 148 I N 2.078 122.683 120.570 0.057 0.000 2.465 148 I HA 0.481 4.648 4.170 -0.005 0.000 0.291 148 I C -0.474 175.688 176.117 0.076 0.000 1.014 148 I CA -1.111 60.233 61.300 0.072 0.000 1.093 148 I CB 2.433 40.469 38.000 0.061 0.000 1.267 148 I HN 0.088 nan 8.210 nan 0.000 0.431 149 V N 6.841 126.805 119.914 0.084 0.000 2.577 149 V HA 0.494 4.611 4.120 -0.005 0.000 0.303 149 V C -0.110 176.040 176.094 0.093 0.000 1.042 149 V CA -0.485 61.864 62.300 0.081 0.000 0.872 149 V CB 2.016 33.882 31.823 0.071 0.000 0.998 149 V HN 0.506 nan 8.190 nan 0.000 0.423 150 L N 2.597 123.878 121.223 0.096 0.000 2.335 150 L HA 0.715 5.052 4.340 -0.005 0.000 0.268 150 L C 0.143 177.057 176.870 0.072 0.000 1.016 150 L CA -0.596 54.303 54.840 0.099 0.000 0.805 150 L CB 2.122 44.258 42.059 0.128 0.000 1.311 150 L HN 0.499 nan 8.230 nan 0.000 0.456 151 T N -0.019 114.572 114.554 0.062 0.000 2.770 151 T HA 0.305 4.652 4.350 -0.005 0.000 0.283 151 T C 0.038 174.743 174.700 0.008 0.000 0.988 151 T CA -0.238 61.889 62.100 0.046 0.000 0.957 151 T CB 1.773 70.677 68.868 0.061 0.000 0.930 151 T HN 0.652 nan 8.240 nan 0.000 0.443 152 S N 2.657 118.356 115.700 -0.001 0.000 3.006 152 S HA 0.830 5.297 4.470 -0.005 0.000 0.225 152 S C -0.014 174.587 174.600 0.002 0.000 1.097 152 S CA -0.359 57.815 58.200 -0.045 0.000 1.260 152 S CB 0.868 64.040 63.200 -0.047 0.000 1.085 152 S HN 0.711 nan 8.310 nan 0.000 0.568 153 S N -0.477 115.239 115.700 0.027 0.000 2.586 153 S HA 0.245 4.712 4.470 -0.005 0.000 0.277 153 S C 0.025 174.691 174.600 0.110 0.000 1.131 153 S CA -0.155 58.117 58.200 0.120 0.000 0.848 153 S CB 0.671 64.030 63.200 0.265 0.000 1.091 153 S HN 0.796 nan 8.310 nan 0.000 0.453 154 N N 2.006 120.784 118.700 0.131 0.000 2.443 154 N HA -0.127 4.610 4.740 -0.005 0.000 0.184 154 N C 1.359 177.007 175.510 0.229 0.000 1.037 154 N CA 2.139 55.274 53.050 0.142 0.000 0.896 154 N CB -1.161 37.386 38.487 0.100 0.000 0.959 154 N HN 0.748 nan 8.380 nan 0.000 0.442 155 T N -3.652 111.068 114.554 0.277 0.000 3.085 155 T HA 0.016 4.363 4.350 -0.005 0.000 0.263 155 T C 1.845 176.616 174.700 0.120 0.000 1.127 155 T CA 0.859 63.119 62.100 0.266 0.000 1.103 155 T CB -0.329 68.776 68.868 0.395 0.000 0.921 155 T HN 0.251 nan 8.240 nan 0.000 0.510 156 S N 1.411 117.145 115.700 0.057 0.000 2.356 156 S HA -0.063 4.404 4.470 -0.005 0.000 0.223 156 S C 1.877 176.474 174.600 -0.006 0.000 1.032 156 S CA 1.223 59.405 58.200 -0.029 0.000 1.005 156 S CB -0.125 63.035 63.200 -0.067 0.000 0.867 156 S HN 0.688 nan 8.310 nan 0.000 0.449 157 K N -1.478 118.939 120.400 0.029 0.000 2.603 157 K HA 0.224 4.541 4.320 -0.005 0.000 0.205 157 K C 0.654 177.294 176.600 0.066 0.000 1.500 157 K CA 0.387 56.691 56.287 0.029 0.000 1.059 157 K CB 0.355 32.859 32.500 0.008 0.000 1.416 157 K HN 0.121 nan 8.250 nan 0.000 0.562 158 D N -0.212 120.249 120.400 0.102 0.000 2.367 158 D HA 0.084 4.721 4.640 -0.005 0.000 0.207 158 D C -0.769 175.665 176.300 0.222 0.000 1.034 158 D CA 0.467 54.538 54.000 0.119 0.000 0.861 158 D CB 0.512 41.360 40.800 0.081 0.000 0.943 158 D HN -0.050 nan 8.370 nan 0.000 0.515 159 F N 0.725 120.703 119.950 0.047 0.000 2.574 159 F HA 0.398 4.917 4.527 -0.014 0.000 0.313 159 F C -1.155 174.702 175.800 0.094 0.000 1.130 159 F CA -1.498 56.541 58.000 0.065 0.000 0.936 159 F CB 1.833 40.873 39.000 0.068 0.000 1.219 159 F HN -0.460 nan 8.300 nan 0.000 0.445 160 S N 4.677 120.343 115.700 -0.057 0.000 2.520 160 S HA 0.615 5.082 4.470 -0.005 0.000 0.324 160 S C -1.017 173.377 174.600 -0.345 0.000 1.069 160 S CA -0.575 57.538 58.200 -0.144 0.000 1.121 160 S CB 1.157 64.343 63.200 -0.022 0.000 0.971 160 S HN 0.378 nan 8.310 nan 0.000 0.463 161 V N 5.869 125.592 119.914 -0.318 0.000 2.357 161 V HA 0.363 4.480 4.120 -0.005 0.000 0.284 161 V C -2.235 173.812 176.094 -0.079 0.000 1.018 161 V CA -2.151 59.981 62.300 -0.281 0.000 0.841 161 V CB 1.052 32.723 31.823 -0.253 0.000 0.991 161 V HN 0.561 nan 8.190 nan 0.000 0.437 162 P HA 0.134 nan 4.420 nan 0.000 0.268 162 P C 0.187 177.490 177.300 0.004 0.000 1.208 162 P CA -0.133 62.947 63.100 -0.034 0.000 0.777 162 P CB 0.177 31.863 31.700 -0.024 0.000 0.875 163 K N -0.536 119.863 120.400 -0.002 0.000 3.160 163 K HA -0.249 4.068 4.320 -0.005 0.000 0.280 163 K C 0.105 176.790 176.600 0.142 0.000 1.154 163 K CA 0.693 57.013 56.287 0.055 0.000 0.822 163 K CB -2.022 30.536 32.500 0.095 0.000 1.239 163 K HN 0.623 nan 8.250 nan 0.000 0.489 164 H N -0.743 118.303 119.070 -0.040 0.000 2.750 164 H HA 0.184 4.736 4.556 -0.006 0.000 0.239 164 H C 1.166 176.468 175.328 -0.043 0.000 1.210 164 H CA 0.422 56.426 56.048 -0.072 0.000 0.936 164 H CB 0.381 30.112 29.762 -0.052 0.000 2.074 164 H HN 0.218 nan 8.280 nan 0.000 0.622 165 S N -0.564 115.127 115.700 -0.015 0.000 2.368 165 S HA -0.143 4.324 4.470 -0.005 0.000 0.224 165 S C 2.064 176.626 174.600 -0.064 0.000 1.029 165 S CA 1.096 59.271 58.200 -0.042 0.000 0.988 165 S CB -0.282 62.906 63.200 -0.020 0.000 0.838 165 S HN 0.335 nan 8.310 nan 0.000 0.462 166 L N 0.555 121.747 121.223 -0.053 0.000 1.994 166 L HA 0.008 4.345 4.340 -0.005 0.000 0.208 166 L C 2.361 179.149 176.870 -0.136 0.000 1.071 166 L CA 1.948 56.766 54.840 -0.038 0.000 0.745 166 L CB -1.169 40.871 42.059 -0.031 0.000 0.892 166 L HN 0.422 nan 8.230 nan 0.000 0.431 167 Y N -0.362 119.691 120.300 -0.411 0.000 2.200 167 Y HA -0.224 4.323 4.550 -0.006 0.000 0.290 167 Y C 2.615 178.229 175.900 -0.477 0.000 1.137 167 Y CA 1.912 59.692 58.100 -0.534 0.000 1.163 167 Y CB -0.376 37.586 38.460 -0.829 0.000 0.988 167 Y HN 0.258 nan 8.280 nan 0.000 0.518 168 S N -0.044 115.433 115.700 -0.372 0.000 2.370 168 S HA -0.196 4.271 4.470 -0.005 0.000 0.226 168 S C 2.178 176.626 174.600 -0.254 0.000 1.033 168 S CA 1.281 59.331 58.200 -0.250 0.000 1.011 168 S CB -1.106 62.021 63.200 -0.123 0.000 0.852 168 S HN 0.728 nan 8.310 nan 0.000 0.457 169 G N 1.357 110.048 108.800 -0.181 0.000 2.422 169 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.218 169 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.218 169 G C 1.628 176.399 174.900 -0.215 0.000 1.140 169 G CA 1.195 46.244 45.100 -0.085 0.000 0.775 169 G HN 0.655 nan 8.290 nan 0.000 0.545 170 S N 0.520 115.881 115.700 -0.564 0.000 2.399 170 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 170 S C 2.094 176.255 174.600 -0.732 0.000 1.022 170 S CA 1.292 58.819 58.200 -1.122 0.000 0.983 170 S CB -0.064 62.342 63.200 -1.323 0.000 0.803 170 S HN 0.198 nan 8.310 nan 0.000 0.480 171 K N 1.093 121.121 120.400 -0.619 0.000 2.284 171 K HA 0.273 4.590 4.320 -0.005 0.000 0.198 171 K C 2.340 178.750 176.600 -0.318 0.000 1.048 171 K CA 0.933 56.953 56.287 -0.445 0.000 0.987 171 K CB -1.301 30.939 32.500 -0.432 0.000 0.800 171 K HN 0.477 nan 8.250 nan 0.000 0.486 172 G N 1.649 110.283 108.800 -0.277 0.000 2.442 172 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.219 172 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.219 172 G C 1.678 176.399 174.900 -0.297 0.000 1.141 172 G CA 1.287 46.257 45.100 -0.217 0.000 0.763 172 G HN 0.353 nan 8.290 nan 0.000 0.554 173 A N 0.138 122.725 122.820 -0.388 0.000 1.902 173 A HA 0.068 4.385 4.320 -0.005 0.000 0.217 173 A C 2.605 179.607 177.584 -0.970 0.000 1.181 173 A CA 1.810 53.445 52.037 -0.671 0.000 0.623 173 A CB -0.636 17.985 19.000 -0.633 0.000 0.818 173 A HN 0.268 nan 8.150 nan 0.000 0.443 174 V N 0.799 120.352 119.914 -0.601 0.000 2.332 174 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 174 V C 2.147 178.100 176.094 -0.235 0.000 1.055 174 V CA 2.328 64.450 62.300 -0.297 0.000 1.038 174 V CB -0.875 30.874 31.823 -0.124 0.000 0.651 174 V HN 0.508 nan 8.190 nan 0.000 0.450 175 D N 0.028 120.288 120.400 -0.233 0.000 2.117 175 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 175 D C 2.446 178.638 176.300 -0.179 0.000 0.987 175 D CA 1.736 55.639 54.000 -0.161 0.000 0.829 175 D CB -0.308 40.413 40.800 -0.131 0.000 0.961 175 D HN 0.387 nan 8.370 nan 0.000 0.460 176 S N 0.164 115.716 115.700 -0.247 0.000 2.368 176 S HA -0.088 4.379 4.470 -0.005 0.000 0.224 176 S C 1.745 176.225 174.600 -0.200 0.000 1.029 176 S CA 0.379 58.456 58.200 -0.206 0.000 0.988 176 S CB -0.277 62.794 63.200 -0.216 0.000 0.838 176 S HN 0.125 nan 8.310 nan 0.000 0.462 177 F N 2.000 121.713 119.950 -0.394 0.000 2.065 177 F HA -0.171 4.357 4.527 0.002 0.000 0.298 177 F C 2.664 177.828 175.800 -1.059 0.000 1.112 177 F CA 0.964 58.431 58.000 -0.888 0.000 1.212 177 F CB -1.691 36.743 39.000 -0.944 0.000 0.975 177 F HN 0.161 nan 8.300 nan 0.000 0.476 178 V N -0.912 118.791 119.914 -0.351 0.000 2.407 178 V HA -0.214 3.903 4.120 -0.005 0.000 0.248 178 V C 2.397 178.430 176.094 -0.103 0.000 1.055 178 V CA 1.969 64.166 62.300 -0.171 0.000 1.049 178 V CB -1.084 30.725 31.823 -0.022 0.000 0.662 178 V HN 0.306 nan 8.190 nan 0.000 0.455 179 R N -0.244 120.186 120.500 -0.117 0.000 2.091 179 R HA -0.089 4.248 4.340 -0.005 0.000 0.238 179 R C 2.195 178.463 176.300 -0.053 0.000 1.136 179 R CA 2.167 58.223 56.100 -0.074 0.000 0.959 179 R CB -0.133 30.122 30.300 -0.074 0.000 0.856 179 R HN 0.535 nan 8.270 nan 0.000 0.437 180 I N -0.195 120.327 120.570 -0.079 0.000 2.585 180 I HA -0.126 4.041 4.170 -0.005 0.000 0.254 180 I C 1.844 178.019 176.117 0.097 0.000 1.129 180 I CA 0.711 62.005 61.300 -0.010 0.000 1.455 180 I CB -1.199 36.801 38.000 -0.000 0.000 1.111 180 I HN 0.050 nan 8.210 nan 0.000 0.433 181 F N 2.185 122.101 119.950 -0.056 0.000 2.202 181 F HA -0.212 4.318 4.527 0.005 0.000 0.301 181 F C 2.955 178.701 175.800 -0.091 0.000 1.082 181 F CA 1.273 59.200 58.000 -0.122 0.000 1.313 181 F CB -1.624 37.292 39.000 -0.140 0.000 1.024 181 F HN 0.209 nan 8.300 nan 0.000 0.495 182 S N -0.152 115.628 115.700 0.133 0.000 2.399 182 S HA -0.171 4.296 4.470 -0.005 0.000 0.231 182 S C 1.984 176.597 174.600 0.023 0.000 1.022 182 S CA 0.770 59.002 58.200 0.053 0.000 0.983 182 S CB -0.254 62.948 63.200 0.003 0.000 0.803 182 S HN 0.210 nan 8.310 nan 0.000 0.480 183 K N 1.788 122.200 120.400 0.019 0.000 2.001 183 K HA -0.007 4.310 4.320 -0.005 0.000 0.208 183 K C 1.778 178.375 176.600 -0.006 0.000 1.048 183 K CA 1.563 57.852 56.287 0.002 0.000 0.932 183 K CB -1.035 31.465 32.500 0.000 0.000 0.715 183 K HN 0.405 nan 8.250 nan 0.000 0.437 184 D N 0.628 121.014 120.400 -0.025 0.000 2.117 184 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 184 D C 1.912 178.140 176.300 -0.121 0.000 0.987 184 D CA 0.838 54.771 54.000 -0.113 0.000 0.829 184 D CB -0.414 40.261 40.800 -0.208 0.000 0.961 184 D HN 0.137 nan 8.370 nan 0.000 0.460 185 C N 0.564 119.834 119.300 -0.050 0.000 2.500 185 C HA 0.125 4.582 4.460 -0.005 0.000 0.273 185 C C 2.599 177.678 174.990 0.148 0.000 1.428 185 C CA 0.275 59.362 59.018 0.116 0.000 1.766 185 C CB -1.120 26.692 27.740 0.119 0.000 1.817 185 C HN 0.414 nan 8.230 nan 0.000 0.543 186 G N 1.843 110.687 108.800 0.074 0.000 2.479 186 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.220 186 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.220 186 G C 1.096 176.044 174.900 0.081 0.000 1.115 186 G CA 1.369 46.508 45.100 0.065 0.000 0.757 186 G HN 0.720 nan 8.290 nan 0.000 0.560 187 D N 0.003 120.467 120.400 0.105 0.000 2.350 187 D HA -0.038 4.599 4.640 -0.005 0.000 0.216 187 D C 1.727 178.090 176.300 0.105 0.000 0.968 187 D CA 0.744 54.807 54.000 0.106 0.000 0.894 187 D CB -0.126 40.733 40.800 0.098 0.000 0.909 187 D HN 0.321 nan 8.370 nan 0.000 0.520 188 K N -0.241 120.229 120.400 0.117 0.000 2.478 188 K HA 0.147 4.464 4.320 -0.005 0.000 0.205 188 K C -0.210 176.406 176.600 0.026 0.000 1.033 188 K CA -0.442 55.858 56.287 0.023 0.000 1.091 188 K CB 0.642 33.079 32.500 -0.105 0.000 0.844 188 K HN -0.177 nan 8.250 nan 0.000 0.507 189 K N 0.510 120.942 120.400 0.054 0.000 3.069 189 K HA -0.201 4.116 4.320 -0.005 0.000 0.267 189 K C -0.361 176.269 176.600 0.049 0.000 1.082 189 K CA 0.864 57.183 56.287 0.054 0.000 0.782 189 K CB -2.234 30.295 32.500 0.048 0.000 1.230 189 K HN 0.349 nan 8.250 nan 0.000 0.488 190 I N 1.766 122.370 120.570 0.057 0.000 2.331 190 I HA 0.060 4.227 4.170 -0.005 0.000 0.292 190 I C 1.291 177.440 176.117 0.053 0.000 0.998 190 I CA -0.419 60.913 61.300 0.052 0.000 1.267 190 I CB 1.352 39.390 38.000 0.063 0.000 1.386 190 I HN 0.128 nan 8.210 nan 0.000 0.476 191 T N 3.605 118.183 114.554 0.039 0.000 2.913 191 T HA 0.656 5.003 4.350 -0.005 0.000 0.287 191 T C -0.385 174.339 174.700 0.040 0.000 1.008 191 T CA -0.645 61.470 62.100 0.027 0.000 1.067 191 T CB 1.653 70.526 68.868 0.008 0.000 0.996 191 T HN 0.253 nan 8.240 nan 0.000 0.513 192 V N 3.327 123.267 119.914 0.043 0.000 2.569 192 V HA 0.564 4.681 4.120 -0.005 0.000 0.301 192 V C -0.673 175.454 176.094 0.056 0.000 1.044 192 V CA -0.950 61.396 62.300 0.076 0.000 0.874 192 V CB 1.544 33.451 31.823 0.140 0.000 1.002 192 V HN 0.993 nan 8.190 nan 0.000 0.424 193 N N 1.919 120.654 118.700 0.057 0.000 2.571 193 N HA 0.860 5.597 4.740 -0.005 0.000 0.273 193 N C -0.823 174.718 175.510 0.052 0.000 1.340 193 N CA -0.462 52.612 53.050 0.041 0.000 0.789 193 N CB 2.787 41.294 38.487 0.034 0.000 1.514 193 N HN 0.791 nan 8.380 nan 0.000 0.499 194 A N 0.232 123.074 122.820 0.037 0.000 2.374 194 A HA 0.681 4.998 4.320 -0.005 0.000 0.317 194 A C -0.385 177.222 177.584 0.038 0.000 1.094 194 A CA -0.662 51.398 52.037 0.038 0.000 0.765 194 A CB 0.992 20.003 19.000 0.018 0.000 1.268 194 A HN 0.382 nan 8.150 nan 0.000 0.438 195 V N -1.034 118.907 119.914 0.044 0.000 2.472 195 V HA 0.856 4.973 4.120 -0.005 0.000 0.290 195 V C 0.204 176.319 176.094 0.035 0.000 1.037 195 V CA -0.194 62.132 62.300 0.043 0.000 0.908 195 V CB 1.155 33.009 31.823 0.052 0.000 0.985 195 V HN 1.622 nan 8.190 nan 0.000 0.454 196 A N 5.340 128.179 122.820 0.031 0.000 2.802 196 A HA 0.809 5.126 4.320 -0.005 0.000 0.344 196 A C -2.669 174.935 177.584 0.032 0.000 1.215 196 A CA -1.680 50.377 52.037 0.033 0.000 0.821 196 A CB 0.263 19.278 19.000 0.024 0.000 1.099 196 A HN 0.742 nan 8.150 nan 0.000 0.479 197 P HA 0.401 nan 4.420 nan 0.000 0.271 197 P C 0.417 177.717 177.300 0.000 0.000 1.218 197 P CA 0.236 63.342 63.100 0.009 0.000 0.780 197 P CB 1.385 33.092 31.700 0.012 0.000 0.901 198 G N 0.503 109.272 108.800 -0.052 0.000 2.542 198 G HA2 0.509 4.466 3.960 -0.005 0.000 0.311 198 G HA3 0.509 4.466 3.960 -0.005 0.000 0.311 198 G C -0.149 174.647 174.900 -0.174 0.000 1.298 198 G CA -0.712 44.329 45.100 -0.099 0.000 0.973 198 G HN 0.707 nan 8.290 nan 0.000 0.487 199 G N 0.918 109.590 108.800 -0.213 0.000 2.557 199 G HA2 0.074 4.031 3.960 -0.005 0.000 0.299 199 G HA3 0.074 4.031 3.960 -0.005 0.000 0.299 199 G C 0.193 174.860 174.900 -0.388 0.000 0.146 199 G CA 0.731 45.677 45.100 -0.256 0.000 1.150 199 G HN 0.814 nan 8.290 nan 0.000 0.532 200 T N 2.373 116.711 114.554 -0.360 0.000 2.792 200 T HA 0.440 4.787 4.350 -0.005 0.000 0.280 200 T C 0.441 174.775 174.700 -0.610 0.000 0.990 200 T CA -0.647 61.193 62.100 -0.434 0.000 0.960 200 T CB 1.969 70.723 68.868 -0.190 0.000 0.939 200 T HN 0.452 nan 8.240 nan 0.000 0.439 201 V N 5.099 124.453 119.914 -0.933 0.000 2.455 201 V HA 0.544 4.661 4.120 -0.005 0.000 0.273 201 V C 0.840 176.764 176.094 -0.282 0.000 1.045 201 V CA -0.197 61.542 62.300 -0.935 0.000 0.976 201 V CB 0.507 31.510 31.823 -1.368 0.000 0.993 201 V HN 1.155 nan 8.190 nan 0.000 0.475 202 T N 0.041 114.568 114.554 -0.044 0.000 2.778 202 T HA 0.328 4.675 4.350 -0.005 0.000 0.293 202 T C 0.546 175.384 174.700 0.230 0.000 1.144 202 T CA -0.129 62.051 62.100 0.134 0.000 1.010 202 T CB 1.598 70.538 68.868 0.120 0.000 1.325 202 T HN 0.546 nan 8.240 nan 0.000 0.515 203 D N -0.037 120.501 120.400 0.229 0.000 2.378 203 D HA -0.055 4.582 4.640 -0.005 0.000 0.222 203 D C 1.324 177.778 176.300 0.257 0.000 0.980 203 D CA 0.877 55.032 54.000 0.258 0.000 0.907 203 D CB -0.390 40.512 40.800 0.171 0.000 0.899 203 D HN 0.577 nan 8.370 nan 0.000 0.527 204 M N -1.253 118.475 119.600 0.214 0.000 2.371 204 M HA 0.180 4.657 4.480 -0.005 0.000 0.246 204 M C 1.041 177.441 176.300 0.166 0.000 1.103 204 M CA -0.238 55.169 55.300 0.179 0.000 1.010 204 M CB 0.155 32.843 32.600 0.147 0.000 1.457 204 M HN -0.068 nan 8.290 nan 0.000 0.486 205 F N 1.175 121.101 119.950 -0.040 0.000 2.186 205 F HA -0.171 4.352 4.527 -0.007 0.000 0.299 205 F C 2.378 178.057 175.800 -0.201 0.000 1.090 205 F CA 1.774 59.655 58.000 -0.198 0.000 1.307 205 F CB -0.165 38.575 39.000 -0.433 0.000 1.019 205 F HN 0.219 nan 8.300 nan 0.000 0.489 206 H N 0.234 119.331 119.070 0.045 0.000 2.495 206 H HA -0.083 4.471 4.556 -0.004 0.000 0.287 206 H C 1.900 177.185 175.328 -0.071 0.000 1.033 206 H CA 1.405 57.419 56.048 -0.055 0.000 1.307 206 H CB -0.512 29.295 29.762 0.074 0.000 1.401 206 H HN 0.595 nan 8.280 nan 0.000 0.555 207 E N 1.631 121.873 120.200 0.070 0.000 2.371 207 E HA -0.044 4.303 4.350 -0.005 0.000 0.194 207 E C 1.561 178.210 176.600 0.081 0.000 1.012 207 E CA 1.077 57.520 56.400 0.073 0.000 0.860 207 E CB 0.041 29.799 29.700 0.097 0.000 0.811 207 E HN 0.334 nan 8.360 nan 0.000 0.502 208 V N -1.606 118.290 119.914 -0.031 0.000 3.432 208 V HA 0.170 4.287 4.120 -0.005 0.000 0.298 208 V C 2.015 177.884 176.094 -0.375 0.000 1.464 208 V CA 0.320 62.542 62.300 -0.130 0.000 1.046 208 V CB 0.280 32.121 31.823 0.031 0.000 0.887 208 V HN 0.257 nan 8.190 nan 0.000 0.441 209 S N 1.677 117.130 115.700 -0.412 0.000 2.442 209 S HA -0.268 4.199 4.470 -0.005 0.000 0.236 209 S C 1.969 176.410 174.600 -0.266 0.000 1.007 209 S CA 1.524 59.435 58.200 -0.481 0.000 0.965 209 S CB -1.109 61.496 63.200 -0.992 0.000 0.773 209 S HN 0.923 nan 8.310 nan 0.000 0.504 210 H N 0.676 119.530 119.070 -0.359 0.000 2.491 210 H HA -0.026 4.528 4.556 -0.003 0.000 0.290 210 H C 1.551 176.636 175.328 -0.405 0.000 1.050 210 H CA 1.546 57.400 56.048 -0.324 0.000 1.309 210 H CB -0.992 28.557 29.762 -0.355 0.000 1.392 210 H HN 0.540 nan 8.280 nan 0.000 0.554 211 H N 0.006 118.398 119.070 -1.129 0.000 2.524 211 H HA -0.050 4.503 4.556 -0.005 0.000 0.282 211 H C 0.786 175.658 175.328 -0.759 0.000 1.016 211 H CA 0.874 56.220 56.048 -1.170 0.000 1.270 211 H CB 0.056 28.551 29.762 -2.111 0.000 1.394 211 H HN 0.446 nan 8.280 nan 0.000 0.568 212 Y N 0.369 120.536 120.300 -0.222 0.000 2.457 212 Y HA 0.178 4.724 4.550 -0.006 0.000 0.263 212 Y C 1.045 176.970 175.900 0.041 0.000 1.164 212 Y CA -0.168 57.899 58.100 -0.055 0.000 1.274 212 Y CB 0.367 38.860 38.460 0.055 0.000 1.097 212 Y HN 0.055 nan 8.280 nan 0.000 0.523 213 I N -3.372 117.255 120.570 0.094 0.000 2.730 213 I HA 0.613 4.780 4.170 -0.005 0.000 0.298 213 I C -2.957 173.207 176.117 0.079 0.000 1.089 213 I CA -2.901 58.456 61.300 0.095 0.000 1.041 213 I CB 2.023 40.045 38.000 0.038 0.000 1.235 213 I HN -0.366 nan 8.210 nan 0.000 0.423 214 P HA 0.173 nan 4.420 nan 0.000 0.265 214 P C -0.740 176.651 177.300 0.152 0.000 1.193 214 P CA 0.339 63.497 63.100 0.097 0.000 0.765 214 P CB 0.098 31.855 31.700 0.095 0.000 0.823 215 N N 0.916 119.675 118.700 0.097 0.000 2.721 215 N HA -0.194 4.543 4.740 -0.005 0.000 0.249 215 N C 1.273 176.868 175.510 0.142 0.000 1.072 215 N CA 0.795 53.890 53.050 0.075 0.000 0.710 215 N CB -1.554 36.951 38.487 0.030 0.000 0.993 215 N HN 0.651 nan 8.380 nan 0.000 0.547 216 G N 0.049 108.942 108.800 0.154 0.000 2.469 216 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.220 216 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.220 216 G C 1.554 176.565 174.900 0.185 0.000 1.136 216 G CA 1.454 46.686 45.100 0.219 0.000 0.759 216 G HN 0.604 nan 8.290 nan 0.000 0.562 217 T N -0.650 113.929 114.554 0.042 0.000 3.051 217 T HA -0.050 4.297 4.350 -0.005 0.000 0.269 217 T C 2.328 176.978 174.700 -0.083 0.000 1.127 217 T CA 1.604 63.664 62.100 -0.066 0.000 1.107 217 T CB -0.248 68.537 68.868 -0.139 0.000 0.898 217 T HN 0.422 nan 8.240 nan 0.000 0.517 218 S N -0.559 115.061 115.700 -0.133 0.000 2.562 218 S HA 0.185 4.652 4.470 -0.005 0.000 0.221 218 S C -0.017 174.354 174.600 -0.381 0.000 0.975 218 S CA -0.763 57.267 58.200 -0.283 0.000 0.918 218 S CB -0.621 62.350 63.200 -0.381 0.000 0.772 218 S HN 0.600 nan 8.310 nan 0.000 0.531 219 Y N 2.492 122.777 120.300 -0.025 0.000 2.453 219 Y HA 0.511 5.058 4.550 -0.004 0.000 0.326 219 Y C 1.184 177.071 175.900 -0.021 0.000 1.186 219 Y CA -0.833 57.258 58.100 -0.014 0.000 1.200 219 Y CB 0.790 39.249 38.460 -0.001 0.000 1.247 219 Y HN 0.104 nan 8.280 nan 0.000 0.482 220 T N -1.774 112.874 114.554 0.157 0.000 2.813 220 T HA 0.351 4.698 4.350 -0.005 0.000 0.297 220 T C 1.285 176.044 174.700 0.099 0.000 1.036 220 T CA -0.207 61.945 62.100 0.087 0.000 1.044 220 T CB 1.164 70.070 68.868 0.063 0.000 0.993 220 T HN 0.819 nan 8.240 nan 0.000 0.535 221 A N 1.083 123.948 122.820 0.076 0.000 1.940 221 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 221 A C 2.133 179.811 177.584 0.157 0.000 1.176 221 A CA 1.884 53.994 52.037 0.122 0.000 0.631 221 A CB -0.978 18.094 19.000 0.121 0.000 0.814 221 A HN 0.948 nan 8.150 nan 0.000 0.446 222 E N -0.144 120.119 120.200 0.104 0.000 2.072 222 E HA -0.151 4.196 4.350 -0.005 0.000 0.190 222 E C 2.167 178.808 176.600 0.069 0.000 0.982 222 E CA 1.336 57.790 56.400 0.091 0.000 0.803 222 E CB -0.331 29.402 29.700 0.055 0.000 0.755 222 E HN 0.747 nan 8.360 nan 0.000 0.453 223 Q N 0.464 120.305 119.800 0.068 0.000 2.096 223 Q HA -0.119 4.218 4.340 -0.005 0.000 0.204 223 Q C 2.227 178.210 176.000 -0.028 0.000 0.982 223 Q CA 1.355 57.182 55.803 0.039 0.000 0.850 223 Q CB -0.114 28.699 28.738 0.126 0.000 0.901 223 Q HN 0.187 nan 8.270 nan 0.000 0.422 224 R N 0.258 120.767 120.500 0.014 0.000 2.075 224 R HA -0.164 4.173 4.340 -0.005 0.000 0.232 224 R C 2.313 178.656 176.300 0.071 0.000 1.126 224 R CA 1.335 57.426 56.100 -0.015 0.000 0.963 224 R CB -0.218 30.088 30.300 0.010 0.000 0.858 224 R HN 0.352 nan 8.270 nan 0.000 0.435 225 Q N 0.998 120.895 119.800 0.162 0.000 2.084 225 Q HA -0.211 4.126 4.340 -0.005 0.000 0.202 225 Q C 1.978 177.959 176.000 -0.031 0.000 0.978 225 Q CA 1.536 57.444 55.803 0.174 0.000 0.844 225 Q CB 0.159 29.027 28.738 0.217 0.000 0.898 225 Q HN 0.432 nan 8.270 nan 0.000 0.426 226 Q N -0.327 119.427 119.800 -0.076 0.000 2.084 226 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 226 Q C 2.119 177.929 176.000 -0.315 0.000 0.978 226 Q CA 1.619 57.284 55.803 -0.230 0.000 0.844 226 Q CB -0.090 28.529 28.738 -0.197 0.000 0.898 226 Q HN 0.449 nan 8.270 nan 0.000 0.426 227 M N 0.246 119.736 119.600 -0.183 0.000 2.117 227 M HA -0.182 4.295 4.480 -0.005 0.000 0.262 227 M C 2.396 178.632 176.300 -0.105 0.000 1.065 227 M CA 1.562 56.777 55.300 -0.142 0.000 1.114 227 M CB -0.372 32.117 32.600 -0.185 0.000 1.361 227 M HN 0.259 nan 8.290 nan 0.000 0.408 228 A N 0.393 123.166 122.820 -0.079 0.000 1.908 228 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 228 A C 2.372 179.868 177.584 -0.146 0.000 1.181 228 A CA 2.008 53.998 52.037 -0.078 0.000 0.627 228 A CB -0.995 18.012 19.000 0.012 0.000 0.818 228 A HN 0.515 nan 8.150 nan 0.000 0.445 229 A N -1.006 121.699 122.820 -0.192 0.000 1.933 229 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 229 A C 1.874 179.421 177.584 -0.061 0.000 1.175 229 A CA 1.609 53.539 52.037 -0.179 0.000 0.628 229 A CB -0.934 17.924 19.000 -0.237 0.000 0.814 229 A HN 0.766 nan 8.150 nan 0.000 0.444 230 H N -1.153 117.839 119.070 -0.130 0.000 2.555 230 H HA 0.223 4.775 4.556 -0.006 0.000 0.269 230 H C 2.225 177.525 175.328 -0.047 0.000 0.988 230 H CA 0.135 56.077 56.048 -0.176 0.000 1.178 230 H CB 0.150 29.736 29.762 -0.294 0.000 1.373 230 H HN 0.581 nan 8.280 nan 0.000 0.588 231 A N 0.600 123.442 122.820 0.037 0.000 1.969 231 A HA -0.086 4.231 4.320 -0.005 0.000 0.218 231 A C 1.535 179.112 177.584 -0.011 0.000 1.169 231 A CA 0.606 52.628 52.037 -0.025 0.000 0.635 231 A CB -0.069 18.857 19.000 -0.124 0.000 0.810 231 A HN 0.263 nan 8.150 nan 0.000 0.445 232 S N -0.157 115.554 115.700 0.018 0.000 2.545 232 S HA 0.373 4.840 4.470 -0.005 0.000 0.275 232 S C -1.516 173.147 174.600 0.106 0.000 1.299 232 S CA -1.365 56.849 58.200 0.023 0.000 1.048 232 S CB 1.026 64.227 63.200 0.001 0.000 0.938 232 S HN 0.174 nan 8.310 nan 0.000 0.496 233 P HA 0.014 nan 4.420 nan 0.000 0.230 233 P C 0.974 178.177 177.300 -0.162 0.000 1.158 233 P CA 0.702 63.764 63.100 -0.063 0.000 0.769 233 P CB -0.049 31.608 31.700 -0.071 0.000 0.807 234 L N -1.696 119.500 121.223 -0.045 0.000 2.554 234 L HA 0.059 4.396 4.340 -0.005 0.000 0.226 234 L C 0.591 177.513 176.870 0.087 0.000 1.137 234 L CA 0.244 55.067 54.840 -0.028 0.000 0.863 234 L CB -1.417 40.644 42.059 0.002 0.000 0.985 234 L HN 0.157 nan 8.230 nan 0.000 0.451 235 H N 0.443 119.547 119.070 0.057 0.000 2.770 235 H HA -0.176 4.377 4.556 -0.006 0.000 0.309 235 H C 0.364 175.741 175.328 0.082 0.000 1.206 235 H CA 0.154 56.285 56.048 0.140 0.000 1.147 235 H CB -0.981 28.888 29.762 0.178 0.000 1.422 235 H HN 0.551 nan 8.280 nan 0.000 0.420 236 R N -0.335 120.249 120.500 0.139 0.000 2.799 236 R HA 0.488 4.825 4.340 -0.005 0.000 0.270 236 R C -1.001 175.284 176.300 -0.025 0.000 1.010 236 R CA -1.012 55.137 56.100 0.080 0.000 0.916 236 R CB 1.189 31.570 30.300 0.135 0.000 1.228 236 R HN 0.009 nan 8.270 nan 0.000 0.469 237 N N -0.734 117.906 118.700 -0.101 0.000 2.444 237 N HA 0.256 4.993 4.740 -0.005 0.000 0.255 237 N C -0.118 175.114 175.510 -0.464 0.000 1.255 237 N CA 0.449 53.252 53.050 -0.412 0.000 0.933 237 N CB 0.764 38.777 38.487 -0.789 0.000 1.143 237 N HN 0.690 nan 8.380 nan 0.000 0.453 238 G N -0.252 108.221 108.800 -0.545 0.000 2.444 238 G HA2 0.399 4.356 3.960 -0.005 0.000 0.268 238 G HA3 0.399 4.356 3.960 -0.005 0.000 0.268 238 G C -1.272 173.191 174.900 -0.728 0.000 1.203 238 G CA -0.448 44.404 45.100 -0.413 0.000 0.835 238 G HN 0.464 nan 8.290 nan 0.000 0.543 239 W N 0.718 121.947 121.300 -0.118 0.000 2.902 239 W HA 0.447 5.104 4.660 -0.003 0.000 0.346 239 W C -1.686 174.787 176.519 -0.077 0.000 1.139 239 W CA -1.891 55.393 57.345 -0.102 0.000 1.139 239 W CB 1.765 31.175 29.460 -0.083 0.000 1.439 239 W HN 0.375 nan 8.180 nan 0.000 0.558 240 P HA -0.285 nan 4.420 nan 0.000 0.216 240 P C 1.568 178.910 177.300 0.070 0.000 1.150 240 P CA 1.779 64.944 63.100 0.108 0.000 0.843 240 P CB 0.301 32.071 31.700 0.117 0.000 0.787 241 Q N -0.125 119.722 119.800 0.078 0.000 2.170 241 Q HA -0.176 4.161 4.340 -0.005 0.000 0.203 241 Q C 1.629 177.602 176.000 -0.045 0.000 0.976 241 Q CA 1.629 57.418 55.803 -0.023 0.000 0.858 241 Q CB -1.017 27.695 28.738 -0.044 0.000 0.907 241 Q HN 0.226 nan 8.270 nan 0.000 0.433 242 D N -1.017 119.401 120.400 0.030 0.000 2.117 242 D HA -0.134 4.503 4.640 -0.005 0.000 0.197 242 D C 1.784 178.079 176.300 -0.008 0.000 0.987 242 D CA 1.446 55.452 54.000 0.010 0.000 0.829 242 D CB 0.013 40.834 40.800 0.035 0.000 0.961 242 D HN 0.192 nan 8.370 nan 0.000 0.460 243 V N 1.700 121.616 119.914 0.003 0.000 2.307 243 V HA -0.199 3.918 4.120 -0.005 0.000 0.245 243 V C 2.639 178.738 176.094 0.008 0.000 1.045 243 V CA 1.659 63.968 62.300 0.013 0.000 1.024 243 V CB -0.834 31.004 31.823 0.025 0.000 0.651 243 V HN 0.154 nan 8.190 nan 0.000 0.449 244 A N 0.558 123.362 122.820 -0.027 0.000 1.917 244 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 244 A C 2.068 179.580 177.584 -0.119 0.000 1.182 244 A CA 2.273 54.275 52.037 -0.058 0.000 0.633 244 A CB -0.755 18.167 19.000 -0.130 0.000 0.819 244 A HN 0.588 nan 8.150 nan 0.000 0.448 245 N N -0.030 118.545 118.700 -0.209 0.000 2.120 245 N HA -0.118 4.619 4.740 -0.005 0.000 0.188 245 N C 1.660 177.216 175.510 0.077 0.000 1.024 245 N CA 1.657 54.630 53.050 -0.128 0.000 0.852 245 N CB -0.519 37.909 38.487 -0.098 0.000 1.003 245 N HN 0.290 nan 8.380 nan 0.000 0.424 246 V N 0.456 120.413 119.914 0.072 0.000 2.453 246 V HA -0.098 4.018 4.120 -0.005 0.000 0.247 246 V C 2.389 178.593 176.094 0.185 0.000 1.048 246 V CA 0.825 63.209 62.300 0.141 0.000 1.049 246 V CB -0.377 31.503 31.823 0.097 0.000 0.672 246 V HN 0.038 nan 8.190 nan 0.000 0.457 247 V N 1.244 121.239 119.914 0.135 0.000 2.332 247 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 247 V C 2.670 178.856 176.094 0.154 0.000 1.055 247 V CA 2.298 64.676 62.300 0.130 0.000 1.038 247 V CB -1.468 30.421 31.823 0.110 0.000 0.651 247 V HN 0.611 nan 8.190 nan 0.000 0.450 248 G N -0.910 108.027 108.800 0.228 0.000 2.442 248 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.219 248 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.219 248 G C 1.532 176.550 174.900 0.197 0.000 1.141 248 G CA 1.069 46.308 45.100 0.232 0.000 0.763 248 G HN 0.498 nan 8.290 nan 0.000 0.554 249 F N 1.249 121.256 119.950 0.095 0.000 2.113 249 F HA 0.104 4.626 4.527 -0.009 0.000 0.297 249 F C 2.423 178.265 175.800 0.070 0.000 1.103 249 F CA 0.945 58.989 58.000 0.073 0.000 1.248 249 F CB -0.355 38.685 39.000 0.066 0.000 0.999 249 F HN 0.044 nan 8.300 nan 0.000 0.475 250 L N 0.202 121.388 121.223 -0.062 0.000 2.083 250 L HA -0.167 4.170 4.340 -0.005 0.000 0.209 250 L C 2.304 179.074 176.870 -0.168 0.000 1.083 250 L CA 1.395 56.128 54.840 -0.177 0.000 0.752 250 L CB -0.829 41.235 42.059 0.007 0.000 0.899 250 L HN 0.265 nan 8.230 nan 0.000 0.433 251 V N -3.752 116.117 119.914 -0.074 0.000 3.623 251 V HA 0.106 4.223 4.120 -0.005 0.000 0.271 251 V C 1.275 177.332 176.094 -0.061 0.000 1.248 251 V CA 0.108 62.382 62.300 -0.043 0.000 1.156 251 V CB -0.678 31.147 31.823 0.004 0.000 0.870 251 V HN 0.377 nan 8.190 nan 0.000 0.453 252 S N -0.113 115.519 115.700 -0.114 0.000 2.655 252 S HA 0.292 4.759 4.470 -0.005 0.000 0.265 252 S C 1.114 175.657 174.600 -0.096 0.000 1.240 252 S CA 0.140 58.291 58.200 -0.082 0.000 0.986 252 S CB 1.451 64.621 63.200 -0.050 0.000 0.985 252 S HN 0.428 nan 8.310 nan 0.000 0.562 253 K N 0.334 120.715 120.400 -0.032 0.000 2.057 253 K HA -0.138 4.179 4.320 -0.005 0.000 0.207 253 K C 1.451 178.038 176.600 -0.021 0.000 1.049 253 K CA 1.774 58.056 56.287 -0.009 0.000 0.931 253 K CB -0.333 32.184 32.500 0.028 0.000 0.714 253 K HN 0.698 nan 8.250 nan 0.000 0.440 254 E N -0.660 119.534 120.200 -0.010 0.000 2.418 254 E HA -0.048 4.299 4.350 -0.005 0.000 0.197 254 E C 1.424 177.927 176.600 -0.161 0.000 1.026 254 E CA 0.898 57.333 56.400 0.057 0.000 0.862 254 E CB 0.072 29.938 29.700 0.277 0.000 0.799 254 E HN 0.496 nan 8.360 nan 0.000 0.518 255 G N 0.141 108.590 108.800 -0.585 0.000 3.042 255 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.212 255 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.212 255 G C 1.155 175.914 174.900 -0.235 0.000 1.166 255 G CA -0.157 44.418 45.100 -0.875 0.000 0.767 255 G HN 0.218 nan 8.290 nan 0.000 0.546 256 E N -0.308 119.862 120.200 -0.051 0.000 2.118 256 E HA -0.151 4.195 4.350 -0.005 0.000 0.195 256 E C 1.596 178.329 176.600 0.222 0.000 0.992 256 E CA 0.615 57.067 56.400 0.087 0.000 0.804 256 E CB -0.170 29.617 29.700 0.144 0.000 0.741 256 E HN 0.674 nan 8.360 nan 0.000 0.458 257 W N 1.108 122.401 121.300 -0.011 0.000 2.937 257 W HA 0.058 4.719 4.660 0.002 0.000 0.245 257 W C -0.307 176.233 176.519 0.036 0.000 1.306 257 W CA 0.133 57.491 57.345 0.022 0.000 1.470 257 W CB 0.592 30.076 29.460 0.041 0.000 1.132 257 W HN -0.181 nan 8.180 nan 0.000 0.675 258 V N 3.231 123.199 119.914 0.091 0.000 2.389 258 V HA 0.109 4.226 4.120 -0.005 0.000 0.264 258 V C -0.319 175.746 176.094 -0.048 0.000 1.049 258 V CA 0.075 62.385 62.300 0.017 0.000 0.932 258 V CB 0.552 32.433 31.823 0.098 0.000 1.011 258 V HN 0.008 nan 8.190 nan 0.000 0.475 259 N N 3.291 121.923 118.700 -0.113 0.000 2.406 259 N HA 0.522 5.259 4.740 -0.005 0.000 0.283 259 N C 0.259 175.709 175.510 -0.099 0.000 1.074 259 N CA 0.459 53.446 53.050 -0.105 0.000 0.916 259 N CB 2.028 40.415 38.487 -0.166 0.000 1.639 259 N HN 0.756 nan 8.380 nan 0.000 0.485 260 G N 1.382 110.152 108.800 -0.049 0.000 2.143 260 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.248 260 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.248 260 G C -0.418 174.457 174.900 -0.042 0.000 0.991 260 G CA 0.330 45.404 45.100 -0.043 0.000 0.689 260 G HN 0.558 nan 8.290 nan 0.000 0.522 261 K N -0.427 119.956 120.400 -0.028 0.000 2.221 261 K HA 0.776 5.093 4.320 -0.005 0.000 0.243 261 K C -0.171 176.425 176.600 -0.005 0.000 0.968 261 K CA -0.901 55.374 56.287 -0.020 0.000 0.846 261 K CB 2.436 34.930 32.500 -0.009 0.000 1.141 261 K HN 0.192 nan 8.250 nan 0.000 0.434 262 V N 2.651 122.561 119.914 -0.007 0.000 2.409 262 V HA 0.310 4.427 4.120 -0.005 0.000 0.291 262 V C -0.694 175.407 176.094 0.012 0.000 1.020 262 V CA -0.945 61.355 62.300 -0.000 0.000 0.848 262 V CB 1.234 33.046 31.823 -0.017 0.000 0.990 262 V HN 0.447 nan 8.190 nan 0.000 0.430 263 L N 4.306 125.544 121.223 0.026 0.000 2.265 263 L HA 0.465 4.802 4.340 -0.005 0.000 0.289 263 L C 0.682 177.566 176.870 0.024 0.000 1.033 263 L CA 0.345 55.204 54.840 0.032 0.000 0.814 263 L CB 1.533 43.624 42.059 0.054 0.000 1.203 263 L HN 0.596 nan 8.230 nan 0.000 0.423 264 T N 5.158 119.721 114.554 0.016 0.000 2.794 264 T HA 0.426 4.773 4.350 -0.005 0.000 0.296 264 T C 0.289 174.990 174.700 0.002 0.000 0.949 264 T CA -0.044 62.062 62.100 0.011 0.000 1.101 264 T CB 0.128 69.002 68.868 0.009 0.000 0.905 264 T HN 0.294 nan 8.240 nan 0.000 0.516 265 L N 4.917 126.138 121.223 -0.003 0.000 2.435 265 L HA 0.366 4.703 4.340 -0.005 0.000 0.253 265 L C 0.252 177.098 176.870 -0.039 0.000 1.087 265 L CA -0.537 54.295 54.840 -0.013 0.000 0.950 265 L CB 0.368 42.427 42.059 -0.001 0.000 1.304 265 L HN 0.677 nan 8.230 nan 0.000 0.453 266 D N -0.022 120.347 120.400 -0.052 0.000 2.582 266 D HA 0.105 4.742 4.640 -0.005 0.000 0.246 266 D C 1.112 177.363 176.300 -0.082 0.000 1.334 266 D CA 0.111 54.059 54.000 -0.087 0.000 0.805 266 D CB 0.796 41.532 40.800 -0.107 0.000 1.087 266 D HN 0.425 nan 8.370 nan 0.000 0.499 267 G N 0.349 109.115 108.800 -0.056 0.000 2.203 267 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.263 267 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.263 267 G C 1.200 176.075 174.900 -0.041 0.000 1.012 267 G CA 0.629 45.703 45.100 -0.043 0.000 0.749 267 G HN 1.475 nan 8.290 nan 0.000 0.512 268 G N -2.001 106.772 108.800 -0.045 0.000 2.141 268 G HA2 0.140 4.097 3.960 -0.005 0.000 0.231 268 G HA3 0.140 4.097 3.960 -0.005 0.000 0.231 268 G C 1.444 176.314 174.900 -0.049 0.000 0.984 268 G CA 1.131 46.207 45.100 -0.040 0.000 0.660 268 G HN 1.979 nan 8.290 nan 0.000 0.525 269 A N 0.083 122.859 122.820 -0.074 0.000 1.902 269 A HA 0.572 4.889 4.320 -0.005 0.000 0.217 269 A C 2.184 179.714 177.584 -0.091 0.000 1.181 269 A CA 2.120 54.097 52.037 -0.099 0.000 0.623 269 A CB -0.604 18.291 19.000 -0.174 0.000 0.818 269 A HN 2.184 nan 8.150 nan 0.000 0.443 270 A N 0.000 122.773 122.820 -0.079 0.000 2.254 270 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 270 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 270 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486