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 2wfm_1_C DATA FIRST_RESID 9 DATA SEQUENCE QQKHFVLVHG GCLGAWIWYK LKPLLESAGH KVTAVDLSAA GINPRRLDEI DATA SEQUENCE HTFRDYSEPL MEVMASIPPD EKVVLLGHSF GGMSLGLAME TYPEKISVAV DATA SEQUENCE FMSAMMPDPN HSLTYPFEKY NEKCPADMML DSQFSTYGNP ENPGMSMILG DATA SEQUENCE PQFMALKMFQ NCSVEDLELA KMLTRPGSLF FQDLAKAKKF STERYGSVKR DATA SEQUENCE AYIFCNEDKS FPVEFQKWFV ESVGADKVKE IKEADAMGML SQPREVCKCL DATA SEQUENCE LDISD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.041 176.000 0.069 0.000 1.003 9 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 9 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 10 Q N 1.613 121.438 119.800 0.043 0.000 2.304 10 Q HA 0.215 4.551 4.340 -0.007 0.000 0.260 10 Q C -0.807 175.289 176.000 0.160 0.000 0.965 10 Q CA 0.095 55.960 55.803 0.102 0.000 0.898 10 Q CB 0.682 29.427 28.738 0.012 0.000 1.196 10 Q HN 0.190 nan 8.270 nan 0.000 0.402 11 K N 2.618 123.242 120.400 0.373 0.000 2.221 11 K HA 0.259 4.575 4.320 -0.007 0.000 0.243 11 K C -0.964 175.573 176.600 -0.106 0.000 0.968 11 K CA -0.657 55.565 56.287 -0.108 0.000 0.846 11 K CB 1.598 33.709 32.500 -0.648 0.000 1.141 11 K HN 0.707 nan 8.250 nan 0.000 0.434 12 H N 1.687 120.533 119.070 -0.374 0.000 2.595 12 H HA 0.316 4.873 4.556 0.001 0.000 0.313 12 H C -1.151 173.936 175.328 -0.401 0.000 1.023 12 H CA -0.650 55.242 56.048 -0.261 0.000 1.218 12 H CB 0.296 29.957 29.762 -0.168 0.000 1.403 12 H HN 0.278 nan 8.280 nan 0.000 0.477 13 F N 4.757 124.713 119.950 0.010 0.000 2.405 13 F HA 0.217 4.737 4.527 -0.011 0.000 0.355 13 F C -0.136 175.506 175.800 -0.263 0.000 1.121 13 F CA -0.678 57.207 58.000 -0.192 0.000 1.112 13 F CB 1.372 40.254 39.000 -0.197 0.000 1.126 13 F HN 0.226 nan 8.300 nan 0.000 0.481 14 V N 5.728 125.502 119.914 -0.233 0.000 2.350 14 V HA 0.332 4.448 4.120 -0.007 0.000 0.276 14 V C -0.020 175.876 176.094 -0.331 0.000 1.028 14 V CA -0.733 61.397 62.300 -0.283 0.000 0.860 14 V CB 1.183 32.802 31.823 -0.340 0.000 0.990 14 V HN 0.517 nan 8.190 nan 0.000 0.453 15 L N 5.739 126.697 121.223 -0.440 0.000 2.295 15 L HA 0.653 4.989 4.340 -0.007 0.000 0.285 15 L C -0.620 175.997 176.870 -0.423 0.000 1.035 15 L CA -0.694 53.668 54.840 -0.797 0.000 0.806 15 L CB 1.733 42.801 42.059 -1.652 0.000 1.214 15 L HN 0.341 nan 8.230 nan 0.000 0.426 16 V N 1.917 121.728 119.914 -0.172 0.000 2.407 16 V HA 0.246 4.362 4.120 -0.007 0.000 0.291 16 V C -0.265 176.039 176.094 0.350 0.000 1.018 16 V CA -0.849 61.479 62.300 0.047 0.000 0.842 16 V CB 1.158 32.906 31.823 -0.124 0.000 0.996 16 V HN 0.829 nan 8.190 nan 0.000 0.426 17 H N 2.403 121.740 119.070 0.444 0.000 2.546 17 H HA 0.781 5.332 4.556 -0.008 0.000 0.365 17 H C 0.590 176.084 175.328 0.277 0.000 1.220 17 H CA 0.179 56.451 56.048 0.372 0.000 1.386 17 H CB 0.908 30.739 29.762 0.116 0.000 1.510 17 H HN 0.650 nan 8.280 nan 0.000 0.591 18 G N -0.175 108.820 108.800 0.325 0.000 2.574 18 G HA2 0.442 4.398 3.960 -0.007 0.000 0.248 18 G HA3 0.442 4.398 3.960 -0.007 0.000 0.248 18 G C 0.102 175.265 174.900 0.438 0.000 1.422 18 G CA -0.770 44.428 45.100 0.163 0.000 1.051 18 G HN 0.896 nan 8.290 nan 0.000 0.560 19 G N -2.702 106.307 108.800 0.349 0.000 2.432 19 G HA2 0.391 4.347 3.960 -0.007 0.000 0.257 19 G HA3 0.391 4.347 3.960 -0.007 0.000 0.257 19 G C 0.708 175.770 174.900 0.271 0.000 1.238 19 G CA 0.593 45.902 45.100 0.348 0.000 0.838 19 G HN 1.372 nan 8.290 nan 0.000 0.547 20 C N 0.220 119.678 119.300 0.264 0.000 4.400 20 C HA -0.157 4.299 4.460 -0.007 0.000 0.275 20 C C 1.162 176.300 174.990 0.247 0.000 1.391 20 C CA 0.561 59.706 59.018 0.211 0.000 1.816 20 C CB -2.950 24.883 27.740 0.155 0.000 1.404 20 C HN 0.648 nan 8.230 nan 0.000 0.754 21 L N -0.611 120.737 121.223 0.209 0.000 2.558 21 L HA 0.927 5.263 4.340 -0.007 0.000 0.260 21 L C 0.852 177.499 176.870 -0.371 0.000 1.130 21 L CA 0.070 54.919 54.840 0.014 0.000 1.049 21 L CB 0.848 42.850 42.059 -0.095 0.000 1.758 21 L HN 0.374 nan 8.230 nan 0.000 0.555 22 G N -1.925 106.345 108.800 -0.883 0.000 2.559 22 G HA2 0.451 4.407 3.960 -0.007 0.000 0.291 22 G HA3 0.451 4.407 3.960 -0.007 0.000 0.291 22 G C -0.039 174.466 174.900 -0.657 0.000 1.424 22 G CA 0.009 44.594 45.100 -0.857 0.000 0.786 22 G HN 0.638 nan 8.290 nan 0.000 0.485 23 A N -0.035 122.739 122.820 -0.077 0.000 1.997 23 A HA -0.077 4.239 4.320 -0.007 0.000 0.221 23 A C 1.987 179.654 177.584 0.138 0.000 1.172 23 A CA 2.374 54.540 52.037 0.215 0.000 0.645 23 A CB -1.053 18.103 19.000 0.259 0.000 0.813 23 A HN 1.220 nan 8.150 nan 0.000 0.454 24 W N 1.000 122.361 121.300 0.102 0.000 2.387 24 W HA -0.161 4.493 4.660 -0.010 0.000 0.272 24 W C 1.534 178.133 176.519 0.133 0.000 1.224 24 W CA 1.032 58.435 57.345 0.098 0.000 1.210 24 W CB -1.184 28.279 29.460 0.005 0.000 1.125 24 W HN 0.564 nan 8.180 nan 0.000 0.572 25 I N -2.169 117.993 120.570 -0.680 0.000 2.614 25 I HA -0.074 4.092 4.170 -0.007 0.000 0.258 25 I C 1.418 177.265 176.117 -0.450 0.000 1.189 25 I CA 1.285 62.166 61.300 -0.698 0.000 1.462 25 I CB -0.957 36.325 38.000 -1.197 0.000 1.092 25 I HN -0.154 nan 8.210 nan 0.000 0.442 26 W N 0.954 122.231 121.300 -0.038 0.000 3.400 26 W HA 0.156 4.812 4.660 -0.007 0.000 0.347 26 W C 1.945 178.482 176.519 0.030 0.000 1.218 26 W CA -0.642 56.679 57.345 -0.041 0.000 1.837 26 W CB -0.484 28.952 29.460 -0.040 0.000 1.067 26 W HN 0.316 nan 8.180 nan 0.000 0.701 27 Y N -0.172 120.231 120.300 0.172 0.000 2.421 27 Y HA 0.024 4.568 4.550 -0.010 0.000 0.292 27 Y C 1.734 177.702 175.900 0.115 0.000 1.136 27 Y CA 1.147 59.340 58.100 0.154 0.000 1.255 27 Y CB -0.480 38.075 38.460 0.159 0.000 0.991 27 Y HN -0.106 nan 8.280 nan 0.000 0.552 28 K N -0.232 119.921 120.400 -0.410 0.000 2.276 28 K HA 0.073 4.389 4.320 -0.007 0.000 0.198 28 K C 1.728 178.258 176.600 -0.116 0.000 1.052 28 K CA 0.735 56.808 56.287 -0.355 0.000 0.984 28 K CB -0.022 32.195 32.500 -0.472 0.000 0.836 28 K HN 0.270 nan 8.250 nan 0.000 0.490 29 L N 2.125 123.332 121.223 -0.027 0.000 2.095 29 L HA -0.061 4.275 4.340 -0.007 0.000 0.204 29 L C 2.213 179.078 176.870 -0.010 0.000 1.080 29 L CA 1.765 56.609 54.840 0.006 0.000 0.759 29 L CB -0.300 41.824 42.059 0.108 0.000 0.914 29 L HN -0.054 nan 8.230 nan 0.000 0.439 30 K N 0.042 120.469 120.400 0.045 0.000 2.034 30 K HA -0.156 4.160 4.320 -0.007 0.000 0.214 30 K C -0.715 175.900 176.600 0.024 0.000 1.051 30 K CA 2.256 58.562 56.287 0.032 0.000 0.931 30 K CB -1.164 31.392 32.500 0.094 0.000 0.715 30 K HN 0.302 nan 8.250 nan 0.000 0.446 31 P HA -0.129 nan 4.420 nan 0.000 0.221 31 P C 1.218 178.523 177.300 0.008 0.000 1.150 31 P CA 1.185 64.302 63.100 0.028 0.000 0.800 31 P CB -0.008 31.715 31.700 0.038 0.000 0.787 32 L N -1.158 120.058 121.223 -0.012 0.000 2.056 32 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 32 L C 2.659 179.518 176.870 -0.019 0.000 1.078 32 L CA 1.223 56.049 54.840 -0.022 0.000 0.749 32 L CB -0.880 41.153 42.059 -0.043 0.000 0.901 32 L HN -0.094 nan 8.230 nan 0.000 0.433 33 L N -0.736 120.462 121.223 -0.042 0.000 2.156 33 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 33 L C 2.451 179.379 176.870 0.096 0.000 1.095 33 L CA 1.075 55.902 54.840 -0.021 0.000 0.770 33 L CB -0.373 41.580 42.059 -0.176 0.000 0.914 33 L HN 0.275 nan 8.230 nan 0.000 0.439 34 E N -0.487 119.747 120.200 0.057 0.000 2.072 34 E HA -0.140 4.206 4.350 -0.007 0.000 0.190 34 E C 2.320 178.931 176.600 0.018 0.000 0.982 34 E CA 1.130 57.561 56.400 0.052 0.000 0.803 34 E CB -0.029 29.694 29.700 0.039 0.000 0.755 34 E HN 0.279 nan 8.360 nan 0.000 0.453 35 S N 0.739 116.447 115.700 0.012 0.000 2.402 35 S HA -0.169 4.297 4.470 -0.007 0.000 0.233 35 S C 1.915 176.508 174.600 -0.012 0.000 1.030 35 S CA 1.078 59.278 58.200 -0.001 0.000 1.003 35 S CB -0.100 63.101 63.200 0.002 0.000 0.813 35 S HN 0.362 nan 8.310 nan 0.000 0.477 36 A N -0.128 122.696 122.820 0.006 0.000 2.238 36 A HA 0.496 4.812 4.320 -0.007 0.000 0.208 36 A C 1.504 178.983 177.584 -0.175 0.000 1.177 36 A CA 0.793 52.826 52.037 -0.006 0.000 0.804 36 A CB -0.591 18.473 19.000 0.107 0.000 0.823 36 A HN 0.857 nan 8.150 nan 0.000 0.482 37 G N -1.556 107.135 108.800 -0.181 0.000 2.148 37 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.203 37 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.203 37 G C -0.075 174.620 174.900 -0.342 0.000 0.993 37 G CA 0.250 45.182 45.100 -0.280 0.000 0.661 37 G HN 0.748 nan 8.290 nan 0.000 0.518 38 H N -0.433 118.682 119.070 0.076 0.000 2.676 38 H HA 0.705 5.257 4.556 -0.008 0.000 0.352 38 H C 0.201 175.585 175.328 0.094 0.000 1.193 38 H CA -0.572 55.550 56.048 0.123 0.000 1.243 38 H CB 1.427 31.378 29.762 0.316 0.000 1.751 38 H HN 0.166 nan 8.280 nan 0.000 0.567 39 K N 1.235 121.775 120.400 0.233 0.000 2.130 39 K HA 0.510 4.826 4.320 -0.007 0.000 0.268 39 K C -1.462 175.277 176.600 0.232 0.000 0.983 39 K CA -0.530 55.810 56.287 0.088 0.000 0.893 39 K CB 0.816 33.223 32.500 -0.154 0.000 1.066 39 K HN 0.316 nan 8.250 nan 0.000 0.450 40 V N 2.923 122.934 119.914 0.161 0.000 2.577 40 V HA 0.280 4.396 4.120 -0.007 0.000 0.303 40 V C -0.809 175.363 176.094 0.130 0.000 1.042 40 V CA -0.863 61.542 62.300 0.175 0.000 0.872 40 V CB 1.988 33.861 31.823 0.083 0.000 0.998 40 V HN 0.849 nan 8.190 nan 0.000 0.423 41 T N 4.178 118.817 114.554 0.141 0.000 2.772 41 T HA 0.665 5.011 4.350 -0.007 0.000 0.288 41 T C 0.017 174.695 174.700 -0.036 0.000 0.994 41 T CA -0.237 61.911 62.100 0.081 0.000 0.951 41 T CB 1.402 70.350 68.868 0.133 0.000 0.933 41 T HN 0.906 nan 8.240 nan 0.000 0.447 42 A N 3.613 126.430 122.820 -0.005 0.000 2.277 42 A HA 0.673 4.989 4.320 -0.007 0.000 0.318 42 A C 0.043 177.681 177.584 0.089 0.000 1.339 42 A CA -0.637 51.394 52.037 -0.009 0.000 0.875 42 A CB 0.534 19.595 19.000 0.101 0.000 1.158 42 A HN 0.694 nan 8.150 nan 0.000 0.514 43 V N 2.868 122.827 119.914 0.074 0.000 2.567 43 V HA 0.291 4.407 4.120 -0.007 0.000 0.289 43 V C -0.639 175.583 176.094 0.214 0.000 1.049 43 V CA -0.543 61.811 62.300 0.090 0.000 0.969 43 V CB 1.395 33.216 31.823 -0.003 0.000 0.995 43 V HN 0.829 nan 8.190 nan 0.000 0.471 44 D N 5.903 126.412 120.400 0.180 0.000 2.280 44 D HA 0.356 4.993 4.640 -0.007 0.000 0.243 44 D C 0.165 176.577 176.300 0.186 0.000 1.129 44 D CA 0.101 54.244 54.000 0.238 0.000 0.848 44 D CB 1.457 42.352 40.800 0.159 0.000 1.107 44 D HN 0.406 nan 8.370 nan 0.000 0.471 45 L N 0.819 122.220 121.223 0.297 0.000 2.479 45 L HA 0.167 4.503 4.340 -0.007 0.000 0.248 45 L C 1.024 177.911 176.870 0.027 0.000 1.205 45 L CA -0.507 54.275 54.840 -0.097 0.000 0.817 45 L CB 0.297 41.983 42.059 -0.622 0.000 1.162 45 L HN 0.209 nan 8.230 nan 0.000 0.486 46 S N 0.556 116.230 115.700 -0.044 0.000 2.549 46 S HA 0.213 4.679 4.470 -0.007 0.000 0.286 46 S C 0.811 175.589 174.600 0.297 0.000 1.314 46 S CA 0.173 58.455 58.200 0.135 0.000 1.062 46 S CB 0.933 64.221 63.200 0.147 0.000 0.865 46 S HN 0.843 nan 8.310 nan 0.000 0.498 47 A N 0.480 123.427 122.820 0.212 0.000 2.826 47 A HA -0.039 4.277 4.320 -0.007 0.000 0.274 47 A C 0.487 178.214 177.584 0.237 0.000 1.443 47 A CA 0.866 53.023 52.037 0.199 0.000 0.833 47 A CB -2.025 17.087 19.000 0.188 0.000 1.023 47 A HN 1.514 nan 8.150 nan 0.000 0.600 48 A N -1.728 121.244 122.820 0.252 0.000 2.356 48 A HA 0.946 5.262 4.320 -0.007 0.000 0.323 48 A C 1.619 179.297 177.584 0.156 0.000 1.119 48 A CA 0.909 53.081 52.037 0.225 0.000 0.790 48 A CB 0.597 19.778 19.000 0.301 0.000 1.273 48 A HN 2.523 nan 8.150 nan 0.000 0.452 49 G N 0.286 109.194 108.800 0.179 0.000 2.611 49 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.301 49 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.301 49 G C 0.774 175.756 174.900 0.137 0.000 1.233 49 G CA 1.230 46.474 45.100 0.240 0.000 0.993 49 G HN 2.103 nan 8.290 nan 0.000 0.553 50 I N -0.328 120.314 120.570 0.119 0.000 3.855 50 I HA 0.349 4.515 4.170 -0.007 0.000 0.327 50 I C 0.690 176.851 176.117 0.073 0.000 1.359 50 I CA -0.074 61.269 61.300 0.072 0.000 1.142 50 I CB -0.118 37.913 38.000 0.052 0.000 1.041 50 I HN 0.389 nan 8.210 nan 0.000 0.403 51 N N 4.236 122.992 118.700 0.092 0.000 2.411 51 N HA 0.025 4.761 4.740 -0.007 0.000 0.261 51 N C -1.234 174.319 175.510 0.072 0.000 1.248 51 N CA -0.731 52.370 53.050 0.084 0.000 0.885 51 N CB 1.086 39.636 38.487 0.104 0.000 1.062 51 N HN 0.172 nan 8.380 nan 0.000 0.471 52 P HA -0.035 nan 4.420 nan 0.000 0.226 52 P C 0.098 177.429 177.300 0.051 0.000 1.153 52 P CA 0.679 63.807 63.100 0.047 0.000 0.777 52 P CB 0.293 32.016 31.700 0.039 0.000 0.794 53 R N 1.130 121.669 120.500 0.064 0.000 2.694 53 R HA 0.237 4.573 4.340 -0.007 0.000 0.268 53 R C 0.786 177.127 176.300 0.067 0.000 1.061 53 R CA -0.033 56.108 56.100 0.069 0.000 1.133 53 R CB 0.402 30.754 30.300 0.086 0.000 1.020 53 R HN 0.201 nan 8.270 nan 0.000 0.475 54 R N 1.143 121.675 120.500 0.053 0.000 2.540 54 R HA 0.140 4.476 4.340 -0.007 0.000 0.287 54 R C 1.383 177.692 176.300 0.016 0.000 0.980 54 R CA -0.677 55.440 56.100 0.029 0.000 0.966 54 R CB 0.937 31.246 30.300 0.016 0.000 1.106 54 R HN 0.341 nan 8.270 nan 0.000 0.480 55 L N 2.469 123.674 121.223 -0.029 0.000 2.079 55 L HA -0.186 4.150 4.340 -0.007 0.000 0.210 55 L C 1.356 178.108 176.870 -0.196 0.000 1.081 55 L CA 2.076 56.864 54.840 -0.086 0.000 0.752 55 L CB -0.345 41.597 42.059 -0.195 0.000 0.896 55 L HN 0.745 nan 8.230 nan 0.000 0.433 56 D N -0.609 119.672 120.400 -0.199 0.000 2.378 56 D HA -0.210 4.426 4.640 -0.007 0.000 0.227 56 D C 1.300 177.605 176.300 0.009 0.000 1.012 56 D CA 1.036 54.974 54.000 -0.103 0.000 0.905 56 D CB -0.557 40.239 40.800 -0.007 0.000 0.895 56 D HN 0.759 nan 8.370 nan 0.000 0.532 57 E N 0.487 120.682 120.200 -0.008 0.000 2.451 57 E HA 0.097 4.443 4.350 -0.007 0.000 0.194 57 E C -0.069 176.530 176.600 -0.002 0.000 1.027 57 E CA -0.371 56.065 56.400 0.059 0.000 0.914 57 E CB 0.211 29.973 29.700 0.103 0.000 1.054 57 E HN 0.190 nan 8.360 nan 0.000 0.461 58 I N 2.279 122.768 120.570 -0.136 0.000 2.448 58 I HA 0.229 4.395 4.170 -0.007 0.000 0.281 58 I C 0.067 176.231 176.117 0.078 0.000 1.027 58 I CA -0.657 60.677 61.300 0.056 0.000 1.111 58 I CB 0.989 39.138 38.000 0.248 0.000 1.236 58 I HN 0.200 nan 8.210 nan 0.000 0.452 59 H N 2.870 122.171 119.070 0.384 0.000 2.986 59 H HA 0.146 4.698 4.556 -0.006 0.000 0.267 59 H C 0.633 176.168 175.328 0.346 0.000 1.072 59 H CA 0.223 56.503 56.048 0.386 0.000 1.202 59 H CB 1.616 31.500 29.762 0.203 0.000 1.535 59 H HN 0.563 nan 8.280 nan 0.000 0.522 60 T N -2.965 111.726 114.554 0.229 0.000 2.908 60 T HA 0.187 4.534 4.350 -0.007 0.000 0.290 60 T C 0.760 175.256 174.700 -0.339 0.000 1.034 60 T CA -0.803 61.340 62.100 0.072 0.000 1.010 60 T CB 1.785 70.712 68.868 0.098 0.000 1.068 60 T HN -0.072 nan 8.240 nan 0.000 0.481 61 F N 1.614 121.322 119.950 -0.403 0.000 2.161 61 F HA 0.030 4.554 4.527 -0.005 0.000 0.300 61 F C 2.566 178.292 175.800 -0.123 0.000 1.089 61 F CA 1.358 59.137 58.000 -0.368 0.000 1.282 61 F CB -0.200 38.801 39.000 0.003 0.000 1.010 61 F HN 0.680 nan 8.300 nan 0.000 0.485 62 R N 0.160 120.587 120.500 -0.122 0.000 2.073 62 R HA -0.167 4.169 4.340 -0.007 0.000 0.234 62 R C 1.971 178.171 176.300 -0.167 0.000 1.134 62 R CA 1.947 57.964 56.100 -0.138 0.000 0.952 62 R CB -0.478 29.827 30.300 0.007 0.000 0.850 62 R HN 0.211 nan 8.270 nan 0.000 0.433 63 D N -0.645 119.694 120.400 -0.103 0.000 2.123 63 D HA -0.211 4.425 4.640 -0.007 0.000 0.196 63 D C 1.545 177.797 176.300 -0.081 0.000 0.992 63 D CA 1.122 55.089 54.000 -0.055 0.000 0.833 63 D CB -0.395 40.418 40.800 0.023 0.000 0.954 63 D HN 0.254 nan 8.370 nan 0.000 0.455 64 Y N 1.543 121.650 120.300 -0.322 0.000 2.165 64 Y HA -0.171 4.376 4.550 -0.005 0.000 0.286 64 Y C 2.132 177.875 175.900 -0.262 0.000 1.155 64 Y CA 1.427 59.373 58.100 -0.257 0.000 1.164 64 Y CB -0.293 37.926 38.460 -0.402 0.000 0.978 64 Y HN -0.157 nan 8.280 nan 0.000 0.513 65 S N -0.062 115.293 115.700 -0.575 0.000 2.607 65 S HA -0.068 4.398 4.470 -0.007 0.000 0.224 65 S C 1.620 176.022 174.600 -0.330 0.000 0.969 65 S CA 0.695 58.544 58.200 -0.584 0.000 0.927 65 S CB -0.222 62.568 63.200 -0.683 0.000 0.772 65 S HN 0.472 nan 8.310 nan 0.000 0.533 66 E N 2.507 122.570 120.200 -0.229 0.000 2.085 66 E HA -0.105 4.241 4.350 -0.007 0.000 0.194 66 E C -1.048 175.487 176.600 -0.107 0.000 0.994 66 E CA 1.621 57.946 56.400 -0.124 0.000 0.801 66 E CB -0.977 28.682 29.700 -0.070 0.000 0.743 66 E HN 0.330 nan 8.360 nan 0.000 0.453 67 P HA -0.101 nan 4.420 nan 0.000 0.220 67 P C 1.297 178.535 177.300 -0.103 0.000 1.148 67 P CA 0.770 63.818 63.100 -0.087 0.000 0.803 67 P CB -0.013 31.648 31.700 -0.067 0.000 0.782 68 L N -1.510 119.625 121.223 -0.147 0.000 2.072 68 L HA -0.077 4.259 4.340 -0.007 0.000 0.205 68 L C 2.026 178.822 176.870 -0.124 0.000 1.079 68 L CA 1.969 56.721 54.840 -0.148 0.000 0.752 68 L CB -1.055 40.893 42.059 -0.185 0.000 0.906 68 L HN -0.134 nan 8.230 nan 0.000 0.436 69 M N -0.774 118.775 119.600 -0.085 0.000 2.159 69 M HA -0.173 4.303 4.480 -0.007 0.000 0.263 69 M C 2.100 178.357 176.300 -0.071 0.000 1.063 69 M CA 1.459 56.755 55.300 -0.007 0.000 1.110 69 M CB -1.217 31.423 32.600 0.067 0.000 1.374 69 M HN 0.368 nan 8.290 nan 0.000 0.411 70 E N 0.165 120.323 120.200 -0.069 0.000 2.110 70 E HA -0.125 4.221 4.350 -0.007 0.000 0.193 70 E C 2.194 178.726 176.600 -0.113 0.000 0.988 70 E CA 1.139 57.495 56.400 -0.074 0.000 0.804 70 E CB -0.138 29.534 29.700 -0.046 0.000 0.745 70 E HN 0.262 nan 8.360 nan 0.000 0.458 71 V N 1.291 121.132 119.914 -0.121 0.000 2.287 71 V HA -0.296 3.820 4.120 -0.007 0.000 0.248 71 V C 2.295 178.255 176.094 -0.224 0.000 1.053 71 V CA 1.457 63.676 62.300 -0.136 0.000 1.027 71 V CB -0.371 31.376 31.823 -0.128 0.000 0.646 71 V HN 0.337 nan 8.190 nan 0.000 0.447 72 M N 0.012 119.416 119.600 -0.327 0.000 2.159 72 M HA -0.103 4.373 4.480 -0.007 0.000 0.263 72 M C 2.320 178.180 176.300 -0.733 0.000 1.063 72 M CA 2.171 57.125 55.300 -0.576 0.000 1.110 72 M CB -1.561 30.573 32.600 -0.777 0.000 1.374 72 M HN 0.411 nan 8.290 nan 0.000 0.411 73 A N -0.204 122.259 122.820 -0.594 0.000 2.066 73 A HA -0.036 4.280 4.320 -0.007 0.000 0.218 73 A C 2.190 179.654 177.584 -0.200 0.000 1.157 73 A CA 1.655 53.460 52.037 -0.387 0.000 0.670 73 A CB -0.643 18.272 19.000 -0.143 0.000 0.804 73 A HN 0.589 nan 8.150 nan 0.000 0.453 74 S N -0.717 114.880 115.700 -0.173 0.000 2.577 74 S HA 0.311 4.777 4.470 -0.007 0.000 0.219 74 S C 0.339 174.888 174.600 -0.085 0.000 0.962 74 S CA -0.472 57.668 58.200 -0.099 0.000 0.921 74 S CB -0.595 62.564 63.200 -0.068 0.000 0.789 74 S HN 0.351 nan 8.310 nan 0.000 0.497 75 I N 4.061 124.556 120.570 -0.125 0.000 2.517 75 I HA 0.209 4.375 4.170 -0.007 0.000 0.285 75 I C -1.991 174.087 176.117 -0.065 0.000 1.106 75 I CA -2.055 59.194 61.300 -0.085 0.000 1.402 75 I CB 0.314 38.236 38.000 -0.130 0.000 1.399 75 I HN 0.110 nan 8.210 nan 0.000 0.535 76 P HA 0.063 nan 4.420 nan 0.000 0.269 76 P C -2.164 175.117 177.300 -0.032 0.000 1.217 76 P CA -1.203 61.877 63.100 -0.033 0.000 0.783 76 P CB -0.105 31.578 31.700 -0.028 0.000 0.898 77 P HA -0.153 nan 4.420 nan 0.000 0.218 77 P C 0.601 177.889 177.300 -0.021 0.000 1.148 77 P CA 1.632 64.721 63.100 -0.019 0.000 0.822 77 P CB -0.203 31.489 31.700 -0.012 0.000 0.784 78 D N -1.026 119.361 120.400 -0.022 0.000 2.538 78 D HA 0.063 4.699 4.640 -0.007 0.000 0.234 78 D C 0.010 176.294 176.300 -0.028 0.000 1.191 78 D CA 0.015 54.001 54.000 -0.023 0.000 0.828 78 D CB -0.386 40.402 40.800 -0.021 0.000 0.981 78 D HN 0.182 nan 8.370 nan 0.000 0.490 79 E N -0.235 119.946 120.200 -0.033 0.000 2.356 79 E HA 0.459 4.806 4.350 -0.007 0.000 0.275 79 E C -0.836 175.732 176.600 -0.053 0.000 0.904 79 E CA -0.820 55.558 56.400 -0.037 0.000 0.757 79 E CB 2.299 31.984 29.700 -0.025 0.000 1.232 79 E HN -0.058 nan 8.360 nan 0.000 0.442 80 K N 0.475 120.833 120.400 -0.069 0.000 2.444 80 K HA 0.647 4.963 4.320 -0.007 0.000 0.252 80 K C -1.000 175.509 176.600 -0.152 0.000 0.993 80 K CA -0.913 55.311 56.287 -0.106 0.000 0.847 80 K CB 2.300 34.738 32.500 -0.104 0.000 1.340 80 K HN 0.305 nan 8.250 nan 0.000 0.446 81 V N -1.928 117.853 119.914 -0.221 0.000 2.864 81 V HA 0.589 4.705 4.120 -0.007 0.000 0.314 81 V C -0.496 175.395 176.094 -0.338 0.000 1.073 81 V CA -0.979 61.119 62.300 -0.337 0.000 0.956 81 V CB 1.760 33.308 31.823 -0.459 0.000 1.023 81 V HN 0.423 nan 8.190 nan 0.000 0.435 82 V N 4.255 123.903 119.914 -0.443 0.000 2.498 82 V HA 0.377 4.493 4.120 -0.007 0.000 0.279 82 V C 0.169 176.105 176.094 -0.264 0.000 1.048 82 V CA -0.320 61.765 62.300 -0.357 0.000 0.967 82 V CB 1.125 32.668 31.823 -0.467 0.000 0.988 82 V HN 0.748 nan 8.190 nan 0.000 0.473 83 L N 5.733 126.814 121.223 -0.236 0.000 2.264 83 L HA 0.484 4.820 4.340 -0.007 0.000 0.289 83 L C -0.589 176.122 176.870 -0.266 0.000 1.044 83 L CA -0.528 54.154 54.840 -0.263 0.000 0.807 83 L CB 1.470 43.352 42.059 -0.294 0.000 1.192 83 L HN 0.469 nan 8.230 nan 0.000 0.425 84 L N 3.801 124.857 121.223 -0.278 0.000 2.319 84 L HA 0.765 5.101 4.340 -0.007 0.000 0.281 84 L C -0.070 176.645 176.870 -0.258 0.000 1.005 84 L CA 0.047 54.717 54.840 -0.283 0.000 0.828 84 L CB 1.450 43.314 42.059 -0.324 0.000 1.227 84 L HN 0.476 nan 8.230 nan 0.000 0.415 85 G N 3.701 112.368 108.800 -0.223 0.000 2.482 85 G HA2 0.525 4.481 3.960 -0.007 0.000 0.317 85 G HA3 0.525 4.481 3.960 -0.007 0.000 0.317 85 G C -1.635 173.309 174.900 0.073 0.000 1.241 85 G CA -0.372 44.669 45.100 -0.098 0.000 0.967 85 G HN 0.889 nan 8.290 nan 0.000 0.482 86 H N 0.692 119.797 119.070 0.059 0.000 2.637 86 H HA 0.698 5.250 4.556 -0.006 0.000 0.363 86 H C 0.412 175.729 175.328 -0.018 0.000 1.131 86 H CA 0.130 56.189 56.048 0.018 0.000 1.183 86 H CB 1.658 31.451 29.762 0.052 0.000 1.637 86 H HN 0.916 nan 8.280 nan 0.000 0.531 87 S N 2.220 117.690 115.700 -0.383 0.000 4.116 87 S HA -0.339 4.127 4.470 -0.007 0.000 0.623 87 S C 1.064 175.514 174.600 -0.249 0.000 1.933 87 S CA 1.229 59.138 58.200 -0.485 0.000 4.224 87 S CB -1.721 61.057 63.200 -0.703 0.000 0.208 87 S HN 0.715 nan 8.310 nan 0.000 0.527 88 F N 3.153 122.934 119.950 -0.282 0.000 2.269 88 F HA 0.174 4.697 4.527 -0.006 0.000 0.301 88 F C 2.284 178.115 175.800 0.052 0.000 1.082 88 F CA 2.290 60.241 58.000 -0.082 0.000 1.360 88 F CB -1.166 37.864 39.000 0.050 0.000 1.041 88 F HN 0.551 nan 8.300 nan 0.000 0.512 89 G N 0.091 108.849 108.800 -0.070 0.000 2.545 89 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.222 89 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.222 89 G C 2.000 176.836 174.900 -0.106 0.000 1.126 89 G CA 0.884 45.921 45.100 -0.106 0.000 0.754 89 G HN 0.613 nan 8.290 nan 0.000 0.583 90 G N 0.204 108.973 108.800 -0.051 0.000 2.499 90 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.221 90 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.221 90 G C 1.749 176.766 174.900 0.195 0.000 1.109 90 G CA 1.182 46.362 45.100 0.133 0.000 0.749 90 G HN 0.339 nan 8.290 nan 0.000 0.568 91 M N 0.884 120.475 119.600 -0.016 0.000 2.254 91 M HA 0.066 4.542 4.480 -0.007 0.000 0.265 91 M C 2.665 179.166 176.300 0.336 0.000 1.066 91 M CA 0.824 56.147 55.300 0.040 0.000 1.123 91 M CB -0.920 31.414 32.600 -0.442 0.000 1.388 91 M HN 0.149 nan 8.290 nan 0.000 0.425 92 S N 0.858 116.693 115.700 0.225 0.000 2.387 92 S HA -0.032 4.434 4.470 -0.007 0.000 0.226 92 S C 1.914 176.531 174.600 0.028 0.000 1.026 92 S CA 0.680 58.950 58.200 0.117 0.000 0.972 92 S CB -0.163 62.964 63.200 -0.122 0.000 0.814 92 S HN 0.222 nan 8.310 nan 0.000 0.477 93 L N 1.895 123.103 121.223 -0.026 0.000 1.990 93 L HA -0.099 4.237 4.340 -0.007 0.000 0.213 93 L C 2.636 179.530 176.870 0.041 0.000 1.072 93 L CA 2.012 56.795 54.840 -0.095 0.000 0.755 93 L CB -1.565 40.293 42.059 -0.334 0.000 0.889 93 L HN 0.390 nan 8.230 nan 0.000 0.432 94 G N -0.855 108.095 108.800 0.251 0.000 2.513 94 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.219 94 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.219 94 G C 1.637 176.348 174.900 -0.315 0.000 1.160 94 G CA 1.129 46.392 45.100 0.272 0.000 0.767 94 G HN 0.341 nan 8.290 nan 0.000 0.571 95 L N 1.242 122.415 121.223 -0.084 0.000 2.093 95 L HA 0.224 4.560 4.340 -0.007 0.000 0.208 95 L C 3.008 179.825 176.870 -0.090 0.000 1.085 95 L CA 2.028 56.833 54.840 -0.060 0.000 0.755 95 L CB -0.693 41.533 42.059 0.278 0.000 0.904 95 L HN 0.237 nan 8.230 nan 0.000 0.435 96 A N -0.988 121.811 122.820 -0.035 0.000 1.930 96 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 96 A C 2.237 179.816 177.584 -0.009 0.000 1.175 96 A CA 1.853 53.909 52.037 0.031 0.000 0.627 96 A CB -0.478 18.516 19.000 -0.010 0.000 0.815 96 A HN 0.507 nan 8.150 nan 0.000 0.443 97 M N -1.295 118.251 119.600 -0.090 0.000 2.254 97 M HA -0.082 4.394 4.480 -0.007 0.000 0.265 97 M C 2.054 178.281 176.300 -0.121 0.000 1.066 97 M CA 1.633 56.861 55.300 -0.121 0.000 1.123 97 M CB -0.060 32.420 32.600 -0.200 0.000 1.388 97 M HN 0.471 nan 8.290 nan 0.000 0.425 98 E N -0.110 119.974 120.200 -0.193 0.000 2.152 98 E HA -0.093 4.253 4.350 -0.007 0.000 0.192 98 E C 1.593 178.103 176.600 -0.150 0.000 0.983 98 E CA 1.577 57.877 56.400 -0.166 0.000 0.818 98 E CB 0.040 29.541 29.700 -0.330 0.000 0.758 98 E HN 0.332 nan 8.360 nan 0.000 0.467 99 T N -1.124 113.299 114.554 -0.217 0.000 2.983 99 T HA 0.020 4.366 4.350 -0.007 0.000 0.250 99 T C -0.099 174.237 174.700 -0.607 0.000 1.037 99 T CA 0.718 62.558 62.100 -0.433 0.000 1.142 99 T CB -0.101 68.415 68.868 -0.586 0.000 0.876 99 T HN 0.111 nan 8.240 nan 0.000 0.455 100 Y N 1.198 121.457 120.300 -0.069 0.000 2.480 100 Y HA 0.321 4.869 4.550 -0.003 0.000 0.356 100 Y C -1.931 173.919 175.900 -0.083 0.000 0.922 100 Y CA -2.920 55.137 58.100 -0.070 0.000 1.146 100 Y CB 0.696 39.108 38.460 -0.080 0.000 1.185 100 Y HN 0.102 nan 8.280 nan 0.000 0.624 101 P HA -0.191 nan 4.420 nan 0.000 0.216 101 P C 0.592 177.880 177.300 -0.020 0.000 1.150 101 P CA 1.633 64.717 63.100 -0.027 0.000 0.837 101 P CB 0.437 32.113 31.700 -0.039 0.000 0.786 102 E N -0.218 119.983 120.200 0.001 0.000 2.482 102 E HA -0.082 4.264 4.350 -0.007 0.000 0.196 102 E C 1.356 177.945 176.600 -0.018 0.000 1.047 102 E CA 0.764 57.159 56.400 -0.010 0.000 0.869 102 E CB -0.772 28.928 29.700 -0.001 0.000 0.836 102 E HN 0.216 nan 8.360 nan 0.000 0.520 103 K N 0.441 120.836 120.400 -0.008 0.000 2.404 103 K HA 0.261 4.577 4.320 -0.007 0.000 0.194 103 K C 0.081 176.623 176.600 -0.097 0.000 1.023 103 K CA 0.026 56.282 56.287 -0.051 0.000 1.094 103 K CB 0.381 32.841 32.500 -0.067 0.000 0.841 103 K HN 0.256 nan 8.250 nan 0.000 0.523 104 I N 1.134 121.650 120.570 -0.091 0.000 2.406 104 I HA 0.050 4.216 4.170 -0.007 0.000 0.290 104 I C 1.325 177.371 176.117 -0.119 0.000 0.999 104 I CA -0.356 60.868 61.300 -0.127 0.000 1.124 104 I CB 2.079 40.002 38.000 -0.128 0.000 1.289 104 I HN -0.094 nan 8.210 nan 0.000 0.441 105 S N 4.695 120.312 115.700 -0.139 0.000 2.388 105 S HA 0.095 4.561 4.470 -0.007 0.000 0.223 105 S C 0.521 175.057 174.600 -0.106 0.000 1.034 105 S CA 0.192 58.322 58.200 -0.118 0.000 0.963 105 S CB 0.455 63.575 63.200 -0.133 0.000 0.827 105 S HN 0.465 nan 8.310 nan 0.000 0.481 106 V N 0.203 120.042 119.914 -0.125 0.000 2.924 106 V HA 0.703 4.819 4.120 -0.007 0.000 0.300 106 V C -1.624 174.392 176.094 -0.129 0.000 1.227 106 V CA -0.486 61.755 62.300 -0.099 0.000 0.954 106 V CB 1.584 33.366 31.823 -0.069 0.000 1.055 106 V HN 0.627 nan 8.190 nan 0.000 0.429 107 A N 5.884 128.633 122.820 -0.118 0.000 2.260 107 A HA 0.804 5.120 4.320 -0.007 0.000 0.314 107 A C -0.767 176.690 177.584 -0.211 0.000 1.257 107 A CA -0.464 51.442 52.037 -0.219 0.000 0.871 107 A CB 1.253 20.110 19.000 -0.238 0.000 1.166 107 A HN 1.190 nan 8.150 nan 0.000 0.522 108 V N 3.259 122.996 119.914 -0.296 0.000 2.370 108 V HA 0.355 4.471 4.120 -0.007 0.000 0.279 108 V C -0.813 175.060 176.094 -0.368 0.000 1.029 108 V CA -0.141 62.044 62.300 -0.191 0.000 0.870 108 V CB 0.440 32.188 31.823 -0.125 0.000 0.984 108 V HN 0.691 nan 8.190 nan 0.000 0.451 109 F N 5.037 124.872 119.950 -0.191 0.000 2.385 109 F HA 0.568 5.092 4.527 -0.004 0.000 0.360 109 F C 0.263 175.704 175.800 -0.599 0.000 1.122 109 F CA -0.399 57.418 58.000 -0.305 0.000 1.090 109 F CB 1.405 40.264 39.000 -0.235 0.000 1.150 109 F HN 0.399 nan 8.300 nan 0.000 0.472 110 M N 3.562 123.017 119.600 -0.242 0.000 2.072 110 M HA 0.293 4.769 4.480 -0.007 0.000 0.331 110 M C 0.487 176.717 176.300 -0.117 0.000 1.004 110 M CA -0.120 55.042 55.300 -0.230 0.000 0.952 110 M CB 1.054 33.632 32.600 -0.036 0.000 1.511 110 M HN 0.612 nan 8.290 nan 0.000 0.422 111 S N 3.146 118.785 115.700 -0.102 0.000 3.477 111 S HA -0.144 4.322 4.470 -0.007 0.000 0.371 111 S C -0.517 174.135 174.600 0.087 0.000 0.965 111 S CA 0.686 59.056 58.200 0.283 0.000 1.239 111 S CB -1.089 62.296 63.200 0.309 0.000 0.918 111 S HN 1.035 nan 8.310 nan 0.000 0.498 112 A N 2.219 125.043 122.820 0.008 0.000 2.485 112 A HA 0.848 5.164 4.320 -0.007 0.000 0.292 112 A C -0.055 177.340 177.584 -0.314 0.000 1.147 112 A CA -0.852 51.057 52.037 -0.213 0.000 0.750 112 A CB 0.984 19.958 19.000 -0.044 0.000 1.331 112 A HN 0.551 nan 8.150 nan 0.000 0.419 113 M N 1.491 120.841 119.600 -0.416 0.000 2.143 113 M HA 0.287 4.763 4.480 -0.007 0.000 0.348 113 M C -0.323 175.775 176.300 -0.338 0.000 1.375 113 M CA 0.685 55.654 55.300 -0.551 0.000 1.124 113 M CB 0.316 32.754 32.600 -0.271 0.000 1.669 113 M HN 0.667 nan 8.290 nan 0.000 0.469 114 M N 6.133 125.381 119.600 -0.588 0.000 2.066 114 M HA 0.412 4.888 4.480 -0.007 0.000 0.340 114 M C -2.387 173.930 176.300 0.029 0.000 1.053 114 M CA -1.782 53.259 55.300 -0.431 0.000 0.983 114 M CB 1.508 33.772 32.600 -0.559 0.000 1.520 114 M HN 0.254 nan 8.290 nan 0.000 0.428 115 P HA 0.136 nan 4.420 nan 0.000 0.272 115 P C -1.438 175.929 177.300 0.113 0.000 1.240 115 P CA -0.127 63.063 63.100 0.151 0.000 0.791 115 P CB 0.557 32.317 31.700 0.099 0.000 0.978 116 D N 0.918 121.397 120.400 0.131 0.000 2.492 116 D HA 0.204 4.840 4.640 -0.007 0.000 0.248 116 D C -1.873 174.439 176.300 0.021 0.000 1.101 116 D CA -2.471 51.615 54.000 0.143 0.000 0.840 116 D CB 1.443 42.419 40.800 0.293 0.000 1.209 116 D HN 0.089 nan 8.370 nan 0.000 0.524 117 P HA -0.026 nan 4.420 nan 0.000 0.234 117 P C 0.631 177.904 177.300 -0.046 0.000 1.167 117 P CA 0.357 63.452 63.100 -0.009 0.000 0.763 117 P CB 0.562 32.324 31.700 0.105 0.000 0.835 118 N N -0.926 117.719 118.700 -0.091 0.000 2.336 118 N HA -0.003 4.733 4.740 -0.007 0.000 0.189 118 N C 0.265 175.470 175.510 -0.510 0.000 1.113 118 N CA 0.456 53.346 53.050 -0.267 0.000 0.858 118 N CB 0.078 38.364 38.487 -0.335 0.000 0.970 118 N HN 0.314 nan 8.380 nan 0.000 0.471 119 H N -1.081 117.856 119.070 -0.220 0.000 2.865 119 H HA 0.217 4.769 4.556 -0.007 0.000 0.372 119 H C 0.141 175.383 175.328 -0.144 0.000 1.173 119 H CA -0.704 55.177 56.048 -0.277 0.000 1.147 119 H CB 1.671 31.043 29.762 -0.650 0.000 1.805 119 H HN -0.003 nan 8.280 nan 0.000 0.553 120 S N 0.450 116.181 115.700 0.052 0.000 2.580 120 S HA 0.036 4.502 4.470 -0.007 0.000 0.261 120 S C 1.455 176.063 174.600 0.014 0.000 1.366 120 S CA -0.514 57.686 58.200 -0.000 0.000 0.996 120 S CB 0.352 63.561 63.200 0.015 0.000 0.902 120 S HN 0.542 nan 8.310 nan 0.000 0.566 121 L N 0.740 121.902 121.223 -0.102 0.000 2.552 121 L HA 0.009 4.345 4.340 -0.007 0.000 0.227 121 L C 2.338 179.248 176.870 0.067 0.000 1.146 121 L CA 1.018 55.784 54.840 -0.123 0.000 0.858 121 L CB -1.069 40.812 42.059 -0.296 0.000 0.969 121 L HN 1.003 nan 8.230 nan 0.000 0.451 122 T N -5.303 109.306 114.554 0.091 0.000 3.107 122 T HA -0.116 4.230 4.350 -0.007 0.000 0.249 122 T C 1.586 176.547 174.700 0.434 0.000 1.096 122 T CA -0.070 62.175 62.100 0.242 0.000 1.012 122 T CB -0.279 68.430 68.868 -0.265 0.000 0.977 122 T HN 0.288 nan 8.240 nan 0.000 0.527 123 Y N 3.684 124.099 120.300 0.191 0.000 2.224 123 Y HA 0.101 4.647 4.550 -0.007 0.000 0.289 123 Y C -1.218 174.823 175.900 0.235 0.000 1.146 123 Y CA 0.460 58.660 58.100 0.166 0.000 1.182 123 Y CB -1.007 37.495 38.460 0.070 0.000 0.983 123 Y HN 0.219 nan 8.280 nan 0.000 0.524 124 P HA -0.086 nan 4.420 nan 0.000 0.239 124 P C 0.660 178.048 177.300 0.146 0.000 1.184 124 P CA 1.403 64.657 63.100 0.256 0.000 0.760 124 P CB -0.368 31.484 31.700 0.253 0.000 0.884 125 F N -0.659 119.438 119.950 0.246 0.000 2.619 125 F HA 0.089 4.612 4.527 -0.007 0.000 0.293 125 F C 2.256 178.161 175.800 0.175 0.000 1.119 125 F CA 0.486 58.635 58.000 0.247 0.000 1.445 125 F CB -0.468 38.727 39.000 0.326 0.000 1.119 125 F HN -0.090 nan 8.300 nan 0.000 0.573 126 E N 0.656 120.984 120.200 0.214 0.000 2.035 126 E HA -0.295 4.051 4.350 -0.007 0.000 0.204 126 E C 2.056 178.617 176.600 -0.064 0.000 1.025 126 E CA 1.659 58.080 56.400 0.036 0.000 0.835 126 E CB -0.050 29.570 29.700 -0.133 0.000 0.764 126 E HN 0.066 nan 8.360 nan 0.000 0.457 127 K N 0.011 120.224 120.400 -0.312 0.000 2.103 127 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 127 K C 1.838 178.533 176.600 0.158 0.000 1.048 127 K CA 1.240 57.296 56.287 -0.385 0.000 0.930 127 K CB -0.697 31.081 32.500 -1.203 0.000 0.716 127 K HN 0.281 nan 8.250 nan 0.000 0.444 128 Y N 1.066 121.524 120.300 0.263 0.000 2.163 128 Y HA -0.197 4.349 4.550 -0.006 0.000 0.288 128 Y C 1.515 177.446 175.900 0.051 0.000 1.136 128 Y CA 1.875 60.053 58.100 0.129 0.000 1.147 128 Y CB -0.227 38.232 38.460 -0.002 0.000 0.987 128 Y HN 0.190 nan 8.280 nan 0.000 0.509 129 N N -0.265 118.580 118.700 0.242 0.000 2.381 129 N HA -0.141 4.595 4.740 -0.007 0.000 0.182 129 N C 1.378 176.865 175.510 -0.038 0.000 1.025 129 N CA 1.033 54.131 53.050 0.080 0.000 0.888 129 N CB -0.021 38.508 38.487 0.070 0.000 0.965 129 N HN 0.551 nan 8.380 nan 0.000 0.438 130 E N 0.359 120.535 120.200 -0.040 0.000 2.170 130 E HA -0.012 4.334 4.350 -0.007 0.000 0.191 130 E C 1.419 177.963 176.600 -0.094 0.000 0.981 130 E CA 0.673 57.029 56.400 -0.074 0.000 0.830 130 E CB 0.288 29.935 29.700 -0.089 0.000 0.775 130 E HN 0.249 nan 8.360 nan 0.000 0.470 131 K N 0.021 120.358 120.400 -0.104 0.000 2.287 131 K HA 0.145 4.461 4.320 -0.007 0.000 0.199 131 K C 0.772 177.283 176.600 -0.148 0.000 1.061 131 K CA 0.154 56.379 56.287 -0.104 0.000 0.976 131 K CB 0.291 32.755 32.500 -0.060 0.000 0.898 131 K HN 0.051 nan 8.250 nan 0.000 0.492 132 C N 4.036 123.173 119.300 -0.271 0.000 2.527 132 C HA 0.312 4.768 4.460 -0.007 0.000 0.396 132 C C -1.951 172.911 174.990 -0.213 0.000 1.289 132 C CA -1.254 57.566 59.018 -0.331 0.000 2.047 132 C CB 0.454 27.741 27.740 -0.755 0.000 2.568 132 C HN 0.286 nan 8.230 nan 0.000 0.573 133 P HA 0.270 nan 4.420 nan 0.000 0.276 133 P C 0.382 177.643 177.300 -0.065 0.000 1.252 133 P CA -0.237 62.815 63.100 -0.081 0.000 0.802 133 P CB 0.507 32.179 31.700 -0.046 0.000 1.035 134 A N 1.658 124.446 122.820 -0.054 0.000 1.997 134 A HA -0.241 4.075 4.320 -0.007 0.000 0.221 134 A C 1.400 178.988 177.584 0.007 0.000 1.172 134 A CA 2.321 54.335 52.037 -0.039 0.000 0.645 134 A CB -1.558 17.417 19.000 -0.042 0.000 0.813 134 A HN 0.716 nan 8.150 nan 0.000 0.454 135 D N -1.829 118.579 120.400 0.014 0.000 2.349 135 D HA 0.006 4.642 4.640 -0.007 0.000 0.224 135 D C 1.342 177.684 176.300 0.069 0.000 1.029 135 D CA 0.687 54.712 54.000 0.042 0.000 0.879 135 D CB -0.435 40.386 40.800 0.035 0.000 0.906 135 D HN 0.290 nan 8.370 nan 0.000 0.528 136 M N 0.376 120.015 119.600 0.065 0.000 2.113 136 M HA -0.148 4.328 4.480 -0.007 0.000 0.255 136 M C 1.614 178.028 176.300 0.190 0.000 1.073 136 M CA 1.712 57.084 55.300 0.119 0.000 1.091 136 M CB -0.350 32.314 32.600 0.106 0.000 1.309 136 M HN 0.066 nan 8.290 nan 0.000 0.407 137 M N -0.505 119.139 119.600 0.074 0.000 2.568 137 M HA 0.037 4.513 4.480 -0.007 0.000 0.226 137 M C 0.314 176.563 176.300 -0.084 0.000 1.148 137 M CA -0.319 54.840 55.300 -0.234 0.000 1.007 137 M CB -0.090 32.292 32.600 -0.363 0.000 1.651 137 M HN 0.312 nan 8.290 nan 0.000 0.488 138 L N 0.541 121.824 121.223 0.100 0.000 5.323 138 L HA -0.371 3.965 4.340 -0.007 0.000 0.053 138 L C 1.022 177.927 176.870 0.058 0.000 3.097 138 L CA 2.646 57.559 54.840 0.122 0.000 1.447 138 L CB -1.652 40.541 42.059 0.224 0.000 2.992 138 L HN 0.556 nan 8.230 nan 0.000 0.968 139 D N -0.142 120.298 120.400 0.066 0.000 2.325 139 D HA 0.166 4.802 4.640 -0.007 0.000 0.225 139 D C 0.594 176.871 176.300 -0.038 0.000 1.096 139 D CA 0.416 54.428 54.000 0.020 0.000 0.844 139 D CB -0.132 40.688 40.800 0.033 0.000 0.925 139 D HN 0.300 nan 8.370 nan 0.000 0.513 140 S N 0.125 115.761 115.700 -0.106 0.000 2.584 140 S HA 0.237 4.703 4.470 -0.007 0.000 0.270 140 S C 0.115 174.506 174.600 -0.349 0.000 1.346 140 S CA -0.332 57.704 58.200 -0.274 0.000 1.018 140 S CB 1.059 63.959 63.200 -0.499 0.000 0.899 140 S HN 0.221 nan 8.310 nan 0.000 0.542 141 Q N 0.425 119.929 119.800 -0.492 0.000 2.305 141 Q HA 0.458 4.794 4.340 -0.007 0.000 0.271 141 Q C -1.636 174.005 176.000 -0.598 0.000 1.046 141 Q CA -0.340 55.221 55.803 -0.404 0.000 0.798 141 Q CB 1.654 30.284 28.738 -0.180 0.000 1.286 141 Q HN 0.545 nan 8.270 nan 0.000 0.435 142 F N 0.771 120.677 119.950 -0.072 0.000 2.458 142 F HA 0.680 5.203 4.527 -0.007 0.000 0.330 142 F C 0.582 176.355 175.800 -0.046 0.000 1.082 142 F CA -0.506 57.451 58.000 -0.072 0.000 0.995 142 F CB 1.939 40.885 39.000 -0.089 0.000 1.170 142 F HN 0.481 nan 8.300 nan 0.000 0.478 143 S N -0.879 114.903 115.700 0.136 0.000 2.596 143 S HA 0.630 5.096 4.470 -0.007 0.000 0.270 143 S C -0.714 173.968 174.600 0.136 0.000 1.155 143 S CA -0.975 57.287 58.200 0.104 0.000 0.827 143 S CB 1.212 64.445 63.200 0.055 0.000 1.130 143 S HN 0.762 nan 8.310 nan 0.000 0.467 144 T N -0.233 114.390 114.554 0.115 0.000 2.882 144 T HA 0.679 5.025 4.350 -0.007 0.000 0.287 144 T C -0.373 174.474 174.700 0.245 0.000 1.014 144 T CA -0.281 61.895 62.100 0.127 0.000 1.049 144 T CB 0.256 69.154 68.868 0.049 0.000 1.001 144 T HN 1.563 nan 8.240 nan 0.000 0.525 145 Y N -1.709 118.610 120.300 0.032 0.000 2.689 145 Y HA 0.652 5.198 4.550 -0.006 0.000 0.333 145 Y C 0.290 176.255 175.900 0.108 0.000 1.208 145 Y CA -0.593 57.544 58.100 0.062 0.000 1.055 145 Y CB 0.623 39.118 38.460 0.059 0.000 1.304 145 Y HN 1.313 nan 8.280 nan 0.000 0.455 146 G N 1.516 110.410 108.800 0.157 0.000 2.499 146 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.232 146 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.232 146 G C -1.025 173.866 174.900 -0.015 0.000 1.251 146 G CA -0.213 44.913 45.100 0.043 0.000 0.917 146 G HN 1.264 nan 8.290 nan 0.000 0.580 147 N N 2.193 120.848 118.700 -0.076 0.000 2.452 147 N HA 0.309 5.045 4.740 -0.007 0.000 0.266 147 N C -0.741 174.746 175.510 -0.039 0.000 1.175 147 N CA -1.010 52.008 53.050 -0.053 0.000 0.945 147 N CB 1.489 39.934 38.487 -0.071 0.000 1.063 147 N HN 0.235 nan 8.380 nan 0.000 0.472 148 P HA -0.099 nan 4.420 nan 0.000 0.221 148 P C 0.582 177.871 177.300 -0.018 0.000 1.150 148 P CA 0.979 64.071 63.100 -0.014 0.000 0.800 148 P CB 0.311 32.010 31.700 -0.002 0.000 0.787 149 E N 0.174 120.363 120.200 -0.018 0.000 2.097 149 E HA -0.159 4.187 4.350 -0.007 0.000 0.196 149 E C 1.025 177.613 176.600 -0.020 0.000 1.000 149 E CA 1.221 57.611 56.400 -0.017 0.000 0.804 149 E CB -0.765 28.925 29.700 -0.016 0.000 0.740 149 E HN 0.269 nan 8.360 nan 0.000 0.454 150 N N -0.250 118.433 118.700 -0.030 0.000 2.651 150 N HA 0.119 4.855 4.740 -0.007 0.000 0.277 150 N C -2.870 172.608 175.510 -0.053 0.000 1.787 150 N CA -1.298 51.733 53.050 -0.031 0.000 0.818 150 N CB 0.708 39.180 38.487 -0.025 0.000 1.316 150 N HN -0.108 nan 8.380 nan 0.000 0.503 151 P HA 0.314 nan 4.420 nan 0.000 0.274 151 P C 0.522 177.708 177.300 -0.189 0.000 1.237 151 P CA -0.022 63.007 63.100 -0.118 0.000 0.793 151 P CB 0.989 32.645 31.700 -0.074 0.000 0.977 152 G N 0.683 109.225 108.800 -0.429 0.000 2.502 152 G HA2 0.563 4.519 3.960 -0.007 0.000 0.305 152 G HA3 0.563 4.519 3.960 -0.007 0.000 0.305 152 G C -1.074 173.633 174.900 -0.321 0.000 1.190 152 G CA -0.521 44.224 45.100 -0.591 0.000 0.933 152 G HN 0.497 nan 8.290 nan 0.000 0.503 153 M N 1.506 121.052 119.600 -0.090 0.000 2.142 153 M HA 0.450 4.926 4.480 -0.007 0.000 0.299 153 M C 0.135 176.537 176.300 0.170 0.000 0.960 153 M CA -0.686 54.663 55.300 0.080 0.000 0.920 153 M CB 1.683 34.264 32.600 -0.032 0.000 1.541 153 M HN 0.617 nan 8.290 nan 0.000 0.429 154 S N 5.436 121.261 115.700 0.209 0.000 2.687 154 S HA 0.943 5.409 4.470 -0.007 0.000 0.283 154 S C -0.337 174.260 174.600 -0.004 0.000 1.170 154 S CA -0.906 57.296 58.200 0.003 0.000 1.008 154 S CB 1.147 64.246 63.200 -0.169 0.000 1.026 154 S HN 0.885 nan 8.310 nan 0.000 0.541 155 M N 1.389 120.925 119.600 -0.107 0.000 2.446 155 M HA 0.671 5.147 4.480 -0.007 0.000 0.294 155 M C -1.051 175.106 176.300 -0.238 0.000 1.158 155 M CA -0.989 54.155 55.300 -0.260 0.000 0.899 155 M CB 1.879 34.302 32.600 -0.294 0.000 1.687 155 M HN 0.780 nan 8.290 nan 0.000 0.455 156 I N 1.241 121.633 120.570 -0.296 0.000 2.474 156 I HA 0.566 4.732 4.170 -0.007 0.000 0.294 156 I C -1.354 174.644 176.117 -0.199 0.000 1.005 156 I CA -1.079 60.113 61.300 -0.181 0.000 1.113 156 I CB 1.795 39.717 38.000 -0.130 0.000 1.289 156 I HN 0.824 nan 8.210 nan 0.000 0.436 157 L N 5.870 127.053 121.223 -0.067 0.000 2.367 157 L HA 0.421 4.757 4.340 -0.007 0.000 0.275 157 L C 1.069 177.969 176.870 0.050 0.000 1.129 157 L CA -0.212 54.643 54.840 0.024 0.000 0.839 157 L CB 0.655 42.844 42.059 0.217 0.000 1.133 157 L HN 0.858 nan 8.230 nan 0.000 0.453 158 G N 2.918 111.758 108.800 0.067 0.000 2.503 158 G HA2 0.288 4.244 3.960 -0.007 0.000 0.257 158 G HA3 0.288 4.244 3.960 -0.007 0.000 0.257 158 G C -1.602 173.377 174.900 0.132 0.000 1.214 158 G CA -0.968 44.176 45.100 0.073 0.000 0.839 158 G HN 0.488 nan 8.290 nan 0.000 0.559 159 P HA -0.128 nan 4.420 nan 0.000 0.218 159 P C 1.452 178.791 177.300 0.065 0.000 1.149 159 P CA 1.011 64.138 63.100 0.046 0.000 0.817 159 P CB 0.348 32.052 31.700 0.006 0.000 0.785 160 Q N -1.205 118.646 119.800 0.086 0.000 2.046 160 Q HA -0.131 4.205 4.340 -0.007 0.000 0.200 160 Q C 2.152 178.233 176.000 0.135 0.000 0.975 160 Q CA 1.091 56.950 55.803 0.092 0.000 0.836 160 Q CB -0.869 27.921 28.738 0.086 0.000 0.896 160 Q HN 0.225 nan 8.270 nan 0.000 0.428 161 F N 1.358 121.342 119.950 0.056 0.000 2.120 161 F HA -0.249 4.274 4.527 -0.007 0.000 0.300 161 F C 2.146 178.024 175.800 0.129 0.000 1.095 161 F CA 1.573 59.623 58.000 0.082 0.000 1.249 161 F CB -0.171 38.870 39.000 0.070 0.000 0.995 161 F HN 0.000 nan 8.300 nan 0.000 0.480 162 M N -0.081 119.580 119.600 0.102 0.000 2.099 162 M HA -0.108 4.368 4.480 -0.007 0.000 0.262 162 M C 2.529 178.909 176.300 0.133 0.000 1.067 162 M CA 1.590 56.970 55.300 0.134 0.000 1.124 162 M CB -0.906 31.808 32.600 0.190 0.000 1.353 162 M HN 0.263 nan 8.290 nan 0.000 0.410 163 A N 0.649 123.504 122.820 0.058 0.000 1.883 163 A HA -0.137 4.179 4.320 -0.007 0.000 0.217 163 A C 2.068 179.678 177.584 0.042 0.000 1.186 163 A CA 1.647 53.714 52.037 0.050 0.000 0.624 163 A CB -0.830 18.183 19.000 0.023 0.000 0.822 163 A HN 0.496 nan 8.150 nan 0.000 0.444 164 L N -2.376 118.844 121.223 -0.003 0.000 2.408 164 L HA 0.108 4.444 4.340 -0.007 0.000 0.215 164 L C 1.923 178.752 176.870 -0.070 0.000 1.081 164 L CA 0.724 55.557 54.840 -0.013 0.000 0.840 164 L CB -0.025 42.042 42.059 0.014 0.000 1.002 164 L HN 0.236 nan 8.230 nan 0.000 0.468 165 K N -1.052 119.217 120.400 -0.218 0.000 2.402 165 K HA 0.298 4.614 4.320 -0.007 0.000 0.203 165 K C 1.286 177.679 176.600 -0.345 0.000 1.077 165 K CA 0.129 56.231 56.287 -0.308 0.000 1.051 165 K CB 1.110 33.332 32.500 -0.463 0.000 0.907 165 K HN 0.206 nan 8.250 nan 0.000 0.554 166 M N -1.226 118.203 119.600 -0.284 0.000 2.627 166 M HA 0.214 4.690 4.480 -0.007 0.000 0.236 166 M C 0.277 176.395 176.300 -0.304 0.000 1.483 166 M CA 0.625 55.760 55.300 -0.275 0.000 1.139 166 M CB 0.731 33.189 32.600 -0.237 0.000 1.399 166 M HN -0.056 nan 8.290 nan 0.000 0.549 167 F N 1.417 121.322 119.950 -0.075 0.000 2.708 167 F HA 0.139 4.661 4.527 -0.008 0.000 0.300 167 F C 2.080 177.866 175.800 -0.022 0.000 1.118 167 F CA -0.390 57.593 58.000 -0.028 0.000 1.307 167 F CB 0.228 39.226 39.000 -0.003 0.000 0.986 167 F HN 0.158 nan 8.300 nan 0.000 0.522 168 Q N 0.149 119.998 119.800 0.081 0.000 2.364 168 Q HA -0.132 4.204 4.340 -0.007 0.000 0.207 168 Q C 0.246 176.278 176.000 0.053 0.000 0.970 168 Q CA 1.599 57.438 55.803 0.060 0.000 0.888 168 Q CB -0.306 28.449 28.738 0.028 0.000 0.951 168 Q HN 0.289 nan 8.270 nan 0.000 0.469 169 N N -0.314 118.412 118.700 0.044 0.000 2.205 169 N HA 0.149 4.885 4.740 -0.007 0.000 0.201 169 N C -0.421 175.118 175.510 0.049 0.000 1.128 169 N CA -0.055 53.016 53.050 0.036 0.000 0.867 169 N CB 0.346 38.844 38.487 0.019 0.000 0.996 169 N HN 0.173 nan 8.380 nan 0.000 0.503 170 C N 0.826 120.180 119.300 0.089 0.000 2.347 170 C HA 0.528 4.984 4.460 -0.007 0.000 0.366 170 C C 1.247 176.303 174.990 0.110 0.000 1.241 170 C CA -1.033 58.057 59.018 0.121 0.000 2.360 170 C CB 0.881 28.768 27.740 0.245 0.000 2.290 170 C HN 0.408 nan 8.230 nan 0.000 0.587 171 S N 0.774 116.535 115.700 0.100 0.000 2.584 171 S HA 0.176 4.642 4.470 -0.007 0.000 0.270 171 S C 1.052 175.692 174.600 0.067 0.000 1.346 171 S CA -0.088 58.157 58.200 0.074 0.000 1.018 171 S CB 0.519 63.762 63.200 0.071 0.000 0.899 171 S HN 1.103 nan 8.310 nan 0.000 0.542 172 V N -1.171 118.765 119.914 0.037 0.000 2.720 172 V HA -0.102 4.014 4.120 -0.007 0.000 0.256 172 V C 2.010 178.099 176.094 -0.008 0.000 1.082 172 V CA 1.806 64.111 62.300 0.008 0.000 1.101 172 V CB -1.447 30.376 31.823 -0.000 0.000 0.693 172 V HN 0.805 nan 8.190 nan 0.000 0.479 173 E N 1.057 121.267 120.200 0.017 0.000 2.051 173 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 173 E C 2.026 178.638 176.600 0.020 0.000 0.991 173 E CA 1.737 58.145 56.400 0.014 0.000 0.799 173 E CB -0.430 29.296 29.700 0.044 0.000 0.748 173 E HN 0.640 nan 8.360 nan 0.000 0.449 174 D N -0.035 120.417 120.400 0.087 0.000 2.117 174 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 174 D C 1.979 178.254 176.300 -0.042 0.000 0.987 174 D CA 0.640 54.733 54.000 0.154 0.000 0.829 174 D CB -0.272 40.704 40.800 0.295 0.000 0.961 174 D HN 0.077 nan 8.370 nan 0.000 0.460 175 L N 1.339 122.463 121.223 -0.165 0.000 2.012 175 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 175 L C 2.106 178.759 176.870 -0.363 0.000 1.073 175 L CA 1.860 56.405 54.840 -0.491 0.000 0.748 175 L CB -0.608 41.300 42.059 -0.251 0.000 0.891 175 L HN -0.181 nan 8.230 nan 0.000 0.431 176 E N -0.408 119.674 120.200 -0.196 0.000 2.051 176 E HA -0.243 4.103 4.350 -0.007 0.000 0.192 176 E C 2.103 178.584 176.600 -0.199 0.000 0.991 176 E CA 1.645 57.947 56.400 -0.165 0.000 0.799 176 E CB -0.709 28.925 29.700 -0.109 0.000 0.748 176 E HN 0.411 nan 8.360 nan 0.000 0.449 177 L N 0.476 121.586 121.223 -0.189 0.000 1.997 177 L HA -0.238 4.098 4.340 -0.007 0.000 0.216 177 L C 2.239 178.866 176.870 -0.404 0.000 1.074 177 L CA 2.599 57.279 54.840 -0.267 0.000 0.763 177 L CB -1.236 40.725 42.059 -0.163 0.000 0.890 177 L HN 0.207 nan 8.230 nan 0.000 0.434 178 A N -0.882 121.769 122.820 -0.281 0.000 1.883 178 A HA -0.275 4.042 4.320 -0.007 0.000 0.217 178 A C 2.284 179.749 177.584 -0.199 0.000 1.186 178 A CA 2.193 54.125 52.037 -0.175 0.000 0.624 178 A CB -0.599 18.209 19.000 -0.320 0.000 0.822 178 A HN 0.554 nan 8.150 nan 0.000 0.444 179 K N -1.156 119.105 120.400 -0.231 0.000 2.209 179 K HA -0.028 4.288 4.320 -0.007 0.000 0.204 179 K C 1.829 178.331 176.600 -0.163 0.000 1.048 179 K CA 1.490 57.683 56.287 -0.157 0.000 0.940 179 K CB -0.229 32.186 32.500 -0.141 0.000 0.729 179 K HN 0.519 nan 8.250 nan 0.000 0.451 180 M N -0.021 119.442 119.600 -0.229 0.000 2.506 180 M HA -0.007 4.469 4.480 -0.007 0.000 0.260 180 M C 1.503 177.636 176.300 -0.280 0.000 1.104 180 M CA 1.036 56.197 55.300 -0.231 0.000 1.112 180 M CB 0.389 32.839 32.600 -0.250 0.000 1.401 180 M HN 0.083 nan 8.290 nan 0.000 0.473 181 L N -2.164 118.830 121.223 -0.382 0.000 2.717 181 L HA 0.169 4.505 4.340 -0.007 0.000 0.239 181 L C 1.111 177.890 176.870 -0.153 0.000 1.086 181 L CA -0.117 54.431 54.840 -0.486 0.000 0.897 181 L CB 0.409 41.693 42.059 -1.292 0.000 1.214 181 L HN -0.012 nan 8.230 nan 0.000 0.508 182 T N 1.513 116.061 114.554 -0.009 0.000 2.916 182 T HA 0.224 4.570 4.350 -0.007 0.000 0.303 182 T C 0.160 174.906 174.700 0.077 0.000 1.025 182 T CA 0.267 62.460 62.100 0.155 0.000 1.142 182 T CB 0.392 69.368 68.868 0.179 0.000 0.947 182 T HN 0.156 nan 8.240 nan 0.000 0.544 183 R N 3.883 124.447 120.500 0.106 0.000 2.888 183 R HA 0.483 4.819 4.340 -0.007 0.000 0.266 183 R C -2.618 173.706 176.300 0.039 0.000 1.020 183 R CA -2.252 53.882 56.100 0.058 0.000 0.963 183 R CB 1.369 31.715 30.300 0.077 0.000 1.197 183 R HN 0.425 nan 8.270 nan 0.000 0.481 184 P HA 0.042 nan 4.420 nan 0.000 0.265 184 P C -0.561 176.719 177.300 -0.033 0.000 1.187 184 P CA 0.174 63.242 63.100 -0.055 0.000 0.766 184 P CB 0.664 32.300 31.700 -0.106 0.000 0.820 185 G N 0.166 108.927 108.800 -0.065 0.000 3.015 185 G HA2 0.640 4.596 3.960 -0.007 0.000 0.281 185 G HA3 0.640 4.596 3.960 -0.007 0.000 0.281 185 G C -1.409 173.367 174.900 -0.207 0.000 1.386 185 G CA -0.520 44.539 45.100 -0.068 0.000 0.959 185 G HN 0.512 nan 8.290 nan 0.000 0.522 186 S N -1.679 113.805 115.700 -0.360 0.000 2.550 186 S HA 0.422 4.888 4.470 -0.007 0.000 0.270 186 S C 0.183 174.383 174.600 -0.667 0.000 1.145 186 S CA -0.673 57.173 58.200 -0.591 0.000 0.852 186 S CB 1.377 63.932 63.200 -1.076 0.000 1.119 186 S HN 0.460 nan 8.310 nan 0.000 0.465 187 L N 3.012 123.891 121.223 -0.575 0.000 2.607 187 L HA 0.373 4.710 4.340 -0.007 0.000 0.228 187 L C -0.129 176.732 176.870 -0.016 0.000 1.123 187 L CA 0.053 54.512 54.840 -0.634 0.000 0.890 187 L CB -0.532 41.286 42.059 -0.401 0.000 1.103 187 L HN 0.857 nan 8.230 nan 0.000 0.468 188 F N -1.585 118.385 119.950 0.034 0.000 3.056 188 F HA -0.324 4.199 4.527 -0.007 0.000 0.266 188 F C 1.534 177.381 175.800 0.078 0.000 0.957 188 F CA 0.339 58.426 58.000 0.146 0.000 0.894 188 F CB -2.520 36.684 39.000 0.339 0.000 0.832 188 F HN 0.072 nan 8.300 nan 0.000 0.745 189 F N 1.790 121.664 119.950 -0.128 0.000 2.091 189 F HA -0.336 4.187 4.527 -0.007 0.000 0.299 189 F C 2.497 178.239 175.800 -0.097 0.000 1.103 189 F CA 2.429 60.261 58.000 -0.280 0.000 1.228 189 F CB -0.055 38.648 39.000 -0.495 0.000 0.984 189 F HN 0.232 nan 8.300 nan 0.000 0.477 190 Q N -0.095 119.764 119.800 0.098 0.000 2.083 190 Q HA -0.195 4.141 4.340 -0.007 0.000 0.198 190 Q C 1.753 177.758 176.000 0.009 0.000 0.969 190 Q CA 1.777 57.610 55.803 0.050 0.000 0.838 190 Q CB -1.342 27.441 28.738 0.074 0.000 0.900 190 Q HN 0.508 nan 8.270 nan 0.000 0.436 191 D N 1.062 121.524 120.400 0.103 0.000 2.104 191 D HA -0.112 4.524 4.640 -0.007 0.000 0.194 191 D C 2.116 178.447 176.300 0.051 0.000 0.994 191 D CA 1.054 55.131 54.000 0.129 0.000 0.830 191 D CB -0.135 40.824 40.800 0.266 0.000 0.959 191 D HN 0.201 nan 8.370 nan 0.000 0.452 192 L N -0.010 121.221 121.223 0.013 0.000 2.131 192 L HA -0.091 4.245 4.340 -0.007 0.000 0.210 192 L C 2.566 179.327 176.870 -0.181 0.000 1.092 192 L CA 0.892 55.683 54.840 -0.081 0.000 0.759 192 L CB -0.524 41.493 42.059 -0.070 0.000 0.903 192 L HN 0.104 nan 8.230 nan 0.000 0.435 193 A N 0.313 122.958 122.820 -0.292 0.000 1.978 193 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 193 A C 2.204 179.717 177.584 -0.119 0.000 1.170 193 A CA 1.721 53.601 52.037 -0.262 0.000 0.636 193 A CB -0.254 18.581 19.000 -0.275 0.000 0.810 193 A HN 0.407 nan 8.150 nan 0.000 0.448 194 K N -0.725 119.632 120.400 -0.072 0.000 2.367 194 K HA 0.375 4.691 4.320 -0.007 0.000 0.194 194 K C 0.689 177.274 176.600 -0.025 0.000 1.027 194 K CA 0.287 56.554 56.287 -0.033 0.000 1.075 194 K CB 0.163 32.660 32.500 -0.006 0.000 0.845 194 K HN 0.413 nan 8.250 nan 0.000 0.529 195 A N 2.160 124.959 122.820 -0.036 0.000 2.425 195 A HA 0.093 4.409 4.320 -0.007 0.000 0.242 195 A C -0.030 177.520 177.584 -0.057 0.000 1.077 195 A CA -0.115 51.906 52.037 -0.027 0.000 0.781 195 A CB 0.243 19.228 19.000 -0.026 0.000 1.020 195 A HN 0.089 nan 8.150 nan 0.000 0.494 196 K N 1.374 121.757 120.400 -0.029 0.000 2.382 196 K HA 0.076 4.392 4.320 -0.007 0.000 0.275 196 K C 0.285 176.823 176.600 -0.103 0.000 1.009 196 K CA 0.119 56.386 56.287 -0.033 0.000 0.970 196 K CB 0.578 33.088 32.500 0.016 0.000 0.934 196 K HN 0.798 nan 8.250 nan 0.000 0.479 197 K N 1.666 121.995 120.400 -0.118 0.000 2.138 197 K HA 0.195 4.511 4.320 -0.007 0.000 0.251 197 K C -0.110 176.450 176.600 -0.066 0.000 1.015 197 K CA -0.603 55.553 56.287 -0.220 0.000 0.917 197 K CB 0.262 32.661 32.500 -0.168 0.000 1.021 197 K HN 0.058 nan 8.250 nan 0.000 0.485 198 F N 0.903 120.808 119.950 -0.075 0.000 2.485 198 F HA 0.090 4.614 4.527 -0.006 0.000 0.327 198 F C 1.273 177.051 175.800 -0.037 0.000 1.203 198 F CA -0.702 57.252 58.000 -0.077 0.000 1.295 198 F CB 0.519 39.361 39.000 -0.263 0.000 1.191 198 F HN 0.718 nan 8.300 nan 0.000 0.588 199 S N -1.619 114.224 115.700 0.240 0.000 2.600 199 S HA 0.418 4.884 4.470 -0.007 0.000 0.300 199 S C 0.616 175.318 174.600 0.169 0.000 1.087 199 S CA -0.014 58.272 58.200 0.145 0.000 0.965 199 S CB 1.465 64.726 63.200 0.102 0.000 1.089 199 S HN 0.694 nan 8.310 nan 0.000 0.496 200 T N -0.610 114.012 114.554 0.114 0.000 2.904 200 T HA -0.021 4.325 4.350 -0.007 0.000 0.267 200 T C 1.190 175.942 174.700 0.087 0.000 1.059 200 T CA 1.284 63.452 62.100 0.113 0.000 1.137 200 T CB -0.666 68.242 68.868 0.066 0.000 0.879 200 T HN 0.672 nan 8.240 nan 0.000 0.467 201 E N 1.265 121.505 120.200 0.065 0.000 2.051 201 E HA -0.037 4.309 4.350 -0.007 0.000 0.192 201 E C 2.529 179.152 176.600 0.039 0.000 0.991 201 E CA 1.303 57.727 56.400 0.041 0.000 0.799 201 E CB -0.022 29.696 29.700 0.030 0.000 0.748 201 E HN 0.582 nan 8.360 nan 0.000 0.449 202 R N -0.968 119.567 120.500 0.058 0.000 1.986 202 R HA 0.092 4.428 4.340 -0.007 0.000 0.208 202 R C 2.380 178.709 176.300 0.048 0.000 1.376 202 R CA 0.627 56.748 56.100 0.036 0.000 1.075 202 R CB -0.982 29.331 30.300 0.021 0.000 0.925 202 R HN 0.141 nan 8.270 nan 0.000 0.475 203 Y N 1.904 122.178 120.300 -0.043 0.000 2.114 203 Y HA -0.189 4.357 4.550 -0.007 0.000 0.282 203 Y C 2.027 177.929 175.900 0.004 0.000 1.165 203 Y CA 1.942 60.006 58.100 -0.061 0.000 1.148 203 Y CB -0.624 37.791 38.460 -0.075 0.000 0.972 203 Y HN 0.223 nan 8.280 nan 0.000 0.504 204 G N -1.351 107.590 108.800 0.236 0.000 2.776 204 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.209 204 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.209 204 G C 1.483 176.389 174.900 0.010 0.000 1.145 204 G CA 0.711 45.896 45.100 0.143 0.000 0.791 204 G HN 0.539 nan 8.290 nan 0.000 0.530 205 S N -0.659 115.028 115.700 -0.022 0.000 2.524 205 S HA 0.241 4.707 4.470 -0.007 0.000 0.216 205 S C 0.666 175.225 174.600 -0.068 0.000 0.987 205 S CA -0.263 57.917 58.200 -0.032 0.000 0.909 205 S CB 0.279 63.467 63.200 -0.020 0.000 0.781 205 S HN -0.048 nan 8.310 nan 0.000 0.521 206 V N 2.834 122.671 119.914 -0.128 0.000 2.546 206 V HA 0.296 4.412 4.120 -0.007 0.000 0.284 206 V C 0.475 176.501 176.094 -0.113 0.000 1.050 206 V CA -0.866 61.352 62.300 -0.136 0.000 0.981 206 V CB 1.249 32.954 31.823 -0.197 0.000 0.990 206 V HN 0.354 nan 8.190 nan 0.000 0.474 207 K N 4.851 125.206 120.400 -0.074 0.000 2.401 207 K HA 0.241 4.557 4.320 -0.007 0.000 0.278 207 K C -0.208 176.382 176.600 -0.017 0.000 1.018 207 K CA -0.154 56.108 56.287 -0.041 0.000 0.981 207 K CB 0.403 32.883 32.500 -0.034 0.000 0.933 207 K HN 0.635 nan 8.250 nan 0.000 0.477 208 R N 1.608 122.125 120.500 0.028 0.000 2.711 208 R HA 0.596 4.932 4.340 -0.007 0.000 0.284 208 R C -0.952 175.423 176.300 0.124 0.000 0.968 208 R CA -0.913 55.264 56.100 0.128 0.000 0.924 208 R CB 1.984 32.371 30.300 0.144 0.000 1.162 208 R HN 0.607 nan 8.270 nan 0.000 0.465 209 A N 1.848 124.774 122.820 0.178 0.000 2.454 209 A HA 0.598 4.914 4.320 -0.007 0.000 0.302 209 A C -1.955 175.751 177.584 0.202 0.000 1.079 209 A CA -0.579 51.536 52.037 0.130 0.000 0.731 209 A CB 1.493 20.525 19.000 0.054 0.000 1.299 209 A HN 0.709 nan 8.150 nan 0.000 0.413 210 Y N 0.630 120.922 120.300 -0.013 0.000 2.425 210 Y HA 0.689 5.236 4.550 -0.005 0.000 0.344 210 Y C -0.741 175.045 175.900 -0.190 0.000 0.969 210 Y CA -0.636 57.415 58.100 -0.081 0.000 1.052 210 Y CB 1.707 40.037 38.460 -0.215 0.000 1.215 210 Y HN 0.567 nan 8.280 nan 0.000 0.451 211 I N 6.433 126.802 120.570 -0.334 0.000 2.389 211 I HA 0.244 4.410 4.170 -0.007 0.000 0.288 211 I C -1.072 175.012 176.117 -0.055 0.000 0.999 211 I CA -0.668 60.539 61.300 -0.156 0.000 1.129 211 I CB 0.785 38.735 38.000 -0.083 0.000 1.288 211 I HN 0.415 nan 8.210 nan 0.000 0.444 212 F N 4.650 124.771 119.950 0.286 0.000 2.429 212 F HA 0.174 4.697 4.527 -0.006 0.000 0.348 212 F C 0.517 176.430 175.800 0.189 0.000 1.109 212 F CA -0.462 57.721 58.000 0.306 0.000 1.232 212 F CB 0.566 39.716 39.000 0.250 0.000 1.157 212 F HN 0.364 nan 8.300 nan 0.000 0.564 213 C N 4.372 123.910 119.300 0.397 0.000 2.301 213 C HA 0.227 4.683 4.460 -0.007 0.000 0.313 213 C C 1.342 176.466 174.990 0.222 0.000 1.121 213 C CA -1.131 58.035 59.018 0.246 0.000 1.507 213 C CB -0.345 27.508 27.740 0.190 0.000 1.975 213 C HN 0.747 nan 8.230 nan 0.000 0.425 214 N N 1.298 120.101 118.700 0.172 0.000 2.364 214 N HA -0.088 4.648 4.740 -0.007 0.000 0.183 214 N C 1.010 176.574 175.510 0.091 0.000 1.022 214 N CA 1.078 54.198 53.050 0.116 0.000 0.883 214 N CB 0.133 38.664 38.487 0.074 0.000 0.965 214 N HN 0.735 nan 8.380 nan 0.000 0.438 215 E N -0.041 120.212 120.200 0.088 0.000 2.569 215 E HA 0.035 4.381 4.350 -0.007 0.000 0.205 215 E C -0.738 175.904 176.600 0.071 0.000 1.006 215 E CA -0.264 56.176 56.400 0.067 0.000 0.985 215 E CB 0.325 30.053 29.700 0.047 0.000 1.060 215 E HN 0.152 nan 8.360 nan 0.000 0.460 216 D N 1.719 122.183 120.400 0.108 0.000 2.346 216 D HA 0.009 4.645 4.640 -0.007 0.000 0.260 216 D C 0.478 176.853 176.300 0.124 0.000 1.252 216 D CA 0.368 54.442 54.000 0.124 0.000 0.895 216 D CB 0.791 41.718 40.800 0.212 0.000 1.097 216 D HN -0.032 nan 8.370 nan 0.000 0.489 217 K N 1.353 121.803 120.400 0.083 0.000 2.374 217 K HA 0.006 4.322 4.320 -0.007 0.000 0.196 217 K C 1.568 178.248 176.600 0.134 0.000 1.023 217 K CA 0.133 56.470 56.287 0.084 0.000 1.103 217 K CB 0.422 32.945 32.500 0.038 0.000 0.848 217 K HN 0.350 nan 8.250 nan 0.000 0.528 218 S N -0.273 115.531 115.700 0.174 0.000 2.492 218 S HA 0.083 4.549 4.470 -0.007 0.000 0.218 218 S C 0.297 175.163 174.600 0.444 0.000 1.016 218 S CA -0.299 58.090 58.200 0.314 0.000 0.916 218 S CB 0.100 63.461 63.200 0.268 0.000 0.791 218 S HN 0.181 nan 8.310 nan 0.000 0.513 219 F N 2.793 122.843 119.950 0.166 0.000 2.931 219 F HA 0.566 5.089 4.527 -0.006 0.000 0.375 219 F C -3.150 172.776 175.800 0.209 0.000 1.243 219 F CA -2.596 55.498 58.000 0.157 0.000 1.206 219 F CB 1.069 40.151 39.000 0.135 0.000 1.643 219 F HN -0.087 nan 8.300 nan 0.000 0.593 220 P HA -0.057 nan 4.420 nan 0.000 0.267 220 P C 1.147 178.505 177.300 0.097 0.000 1.201 220 P CA 0.237 63.394 63.100 0.096 0.000 0.775 220 P CB 0.738 32.504 31.700 0.109 0.000 0.854 221 V N 1.511 121.482 119.914 0.095 0.000 2.407 221 V HA -0.246 3.870 4.120 -0.007 0.000 0.248 221 V C 1.846 177.967 176.094 0.045 0.000 1.055 221 V CA 1.964 64.313 62.300 0.082 0.000 1.049 221 V CB -1.579 30.234 31.823 -0.017 0.000 0.662 221 V HN 0.615 nan 8.190 nan 0.000 0.455 222 E N -0.123 120.092 120.200 0.024 0.000 2.268 222 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 222 E C 2.003 178.555 176.600 -0.080 0.000 0.995 222 E CA 1.257 57.636 56.400 -0.034 0.000 0.836 222 E CB -0.540 29.127 29.700 -0.055 0.000 0.763 222 E HN 0.565 nan 8.360 nan 0.000 0.491 223 F N 2.185 122.076 119.950 -0.097 0.000 2.146 223 F HA -0.092 4.431 4.527 -0.007 0.000 0.298 223 F C 2.663 178.548 175.800 0.142 0.000 1.096 223 F CA 1.613 59.550 58.000 -0.104 0.000 1.275 223 F CB -0.063 38.636 39.000 -0.501 0.000 1.008 223 F HN -0.042 nan 8.300 nan 0.000 0.480 224 Q N -0.011 120.003 119.800 0.357 0.000 2.084 224 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 224 Q C 2.089 178.339 176.000 0.417 0.000 0.978 224 Q CA 1.486 57.647 55.803 0.595 0.000 0.844 224 Q CB -0.250 28.958 28.738 0.783 0.000 0.898 224 Q HN 0.397 nan 8.270 nan 0.000 0.426 225 K N -0.168 120.389 120.400 0.261 0.000 2.097 225 K HA -0.186 4.131 4.320 -0.007 0.000 0.205 225 K C 1.684 178.325 176.600 0.069 0.000 1.050 225 K CA 1.192 57.556 56.287 0.127 0.000 0.938 225 K CB -0.236 32.219 32.500 -0.074 0.000 0.718 225 K HN 0.283 nan 8.250 nan 0.000 0.442 226 W N 1.024 122.233 121.300 -0.152 0.000 2.342 226 W HA -0.214 4.441 4.660 -0.007 0.000 0.297 226 W C 1.467 177.829 176.519 -0.262 0.000 1.213 226 W CA 1.461 58.639 57.345 -0.279 0.000 1.251 226 W CB -0.293 28.853 29.460 -0.523 0.000 1.136 226 W HN -0.073 nan 8.180 nan 0.000 0.526 227 F N -0.279 119.621 119.950 -0.084 0.000 2.102 227 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 227 F C 2.372 177.939 175.800 -0.388 0.000 1.105 227 F CA 1.962 59.792 58.000 -0.284 0.000 1.239 227 F CB -1.285 37.690 39.000 -0.042 0.000 0.991 227 F HN -0.321 nan 8.300 nan 0.000 0.474 228 V N -0.322 119.488 119.914 -0.173 0.000 2.427 228 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 228 V C 2.069 178.083 176.094 -0.132 0.000 1.051 228 V CA 1.957 64.158 62.300 -0.165 0.000 1.048 228 V CB -0.526 31.268 31.823 -0.049 0.000 0.666 228 V HN 0.322 nan 8.190 nan 0.000 0.456 229 E N 0.326 120.420 120.200 -0.177 0.000 2.076 229 E HA -0.131 4.215 4.350 -0.007 0.000 0.190 229 E C 2.318 178.755 176.600 -0.272 0.000 0.979 229 E CA 1.518 57.807 56.400 -0.185 0.000 0.807 229 E CB -0.130 29.473 29.700 -0.161 0.000 0.761 229 E HN 0.713 nan 8.360 nan 0.000 0.454 230 S N -0.578 114.814 115.700 -0.513 0.000 2.483 230 S HA 0.040 4.506 4.470 -0.007 0.000 0.221 230 S C 1.931 176.332 174.600 -0.332 0.000 1.030 230 S CA 0.087 57.986 58.200 -0.503 0.000 0.925 230 S CB 0.375 63.064 63.200 -0.852 0.000 0.795 230 S HN 0.029 nan 8.310 nan 0.000 0.511 231 V N 1.124 120.846 119.914 -0.320 0.000 2.672 231 V HA 0.462 4.578 4.120 -0.007 0.000 0.242 231 V C 1.399 177.465 176.094 -0.046 0.000 1.059 231 V CA 0.728 62.968 62.300 -0.099 0.000 1.081 231 V CB -0.931 30.902 31.823 0.016 0.000 0.752 231 V HN 0.889 nan 8.190 nan 0.000 0.472 232 G N -0.056 108.698 108.800 -0.077 0.000 2.705 232 G HA2 0.395 4.351 3.960 -0.007 0.000 0.686 232 G HA3 0.395 4.351 3.960 -0.007 0.000 0.686 232 G C -0.614 174.279 174.900 -0.011 0.000 1.285 232 G CA -0.226 44.849 45.100 -0.041 0.000 0.800 232 G HN 1.230 nan 8.290 nan 0.000 0.611 233 A N 0.282 123.105 122.820 0.005 0.000 2.527 233 A HA 0.848 5.164 4.320 -0.007 0.000 0.293 233 A C 0.571 178.176 177.584 0.034 0.000 1.117 233 A CA 0.676 52.737 52.037 0.040 0.000 0.723 233 A CB 1.685 20.733 19.000 0.081 0.000 1.313 233 A HN 1.042 nan 8.150 nan 0.000 0.411 234 D N -0.420 120.004 120.400 0.039 0.000 2.213 234 D HA 0.114 4.750 4.640 -0.007 0.000 0.205 234 D C 0.168 176.486 176.300 0.031 0.000 0.961 234 D CA 1.458 55.474 54.000 0.028 0.000 0.853 234 D CB 0.132 40.944 40.800 0.020 0.000 0.967 234 D HN 0.446 nan 8.370 nan 0.000 0.496 235 K N -0.369 120.055 120.400 0.040 0.000 2.501 235 K HA 0.478 4.794 4.320 -0.007 0.000 0.252 235 K C -1.631 174.994 176.600 0.042 0.000 0.934 235 K CA -0.939 55.371 56.287 0.038 0.000 0.797 235 K CB 3.445 35.964 32.500 0.031 0.000 1.270 235 K HN -0.134 nan 8.250 nan 0.000 0.431 236 V N 0.268 120.205 119.914 0.038 0.000 2.709 236 V HA 0.632 4.748 4.120 -0.007 0.000 0.308 236 V C -1.378 174.738 176.094 0.036 0.000 1.062 236 V CA -0.528 61.775 62.300 0.005 0.000 0.901 236 V CB 1.721 33.518 31.823 -0.043 0.000 1.003 236 V HN 0.674 nan 8.190 nan 0.000 0.425 237 K N 3.362 123.769 120.400 0.011 0.000 2.350 237 K HA 0.677 4.993 4.320 -0.007 0.000 0.241 237 K C -1.135 175.559 176.600 0.156 0.000 0.994 237 K CA -0.701 55.633 56.287 0.078 0.000 0.839 237 K CB 2.641 35.169 32.500 0.048 0.000 1.244 237 K HN 1.003 nan 8.250 nan 0.000 0.443 238 E N 1.794 122.121 120.200 0.212 0.000 2.314 238 E HA 0.374 4.720 4.350 -0.007 0.000 0.272 238 E C -1.238 175.468 176.600 0.177 0.000 0.884 238 E CA -0.716 55.861 56.400 0.295 0.000 0.753 238 E CB 1.399 31.331 29.700 0.387 0.000 1.213 238 E HN 0.419 nan 8.360 nan 0.000 0.432 239 I N 4.111 124.782 120.570 0.168 0.000 2.354 239 I HA 0.207 4.373 4.170 -0.007 0.000 0.286 239 I C 0.964 177.146 176.117 0.108 0.000 1.007 239 I CA -0.807 60.559 61.300 0.110 0.000 1.167 239 I CB 1.483 39.532 38.000 0.082 0.000 1.320 239 I HN 0.584 nan 8.210 nan 0.000 0.458 240 K N 3.670 124.120 120.400 0.084 0.000 2.148 240 K HA -0.086 4.230 4.320 -0.007 0.000 0.204 240 K C 0.738 177.374 176.600 0.060 0.000 1.050 240 K CA 1.343 57.672 56.287 0.071 0.000 0.942 240 K CB 0.178 32.710 32.500 0.053 0.000 0.724 240 K HN 0.599 nan 8.250 nan 0.000 0.446 241 E N -0.049 120.181 120.200 0.051 0.000 2.603 241 E HA 0.164 4.510 4.350 -0.007 0.000 0.211 241 E C -0.751 175.870 176.600 0.035 0.000 0.995 241 E CA -0.411 56.013 56.400 0.039 0.000 0.990 241 E CB 1.113 30.831 29.700 0.030 0.000 1.036 241 E HN 0.165 nan 8.360 nan 0.000 0.475 242 A N 2.263 125.110 122.820 0.045 0.000 2.409 242 A HA 0.176 4.492 4.320 -0.007 0.000 0.262 242 A C 0.127 177.732 177.584 0.035 0.000 1.113 242 A CA -0.574 51.483 52.037 0.032 0.000 0.790 242 A CB 0.241 19.268 19.000 0.044 0.000 1.046 242 A HN 0.123 nan 8.150 nan 0.000 0.496 243 D N 2.256 122.656 120.400 0.000 0.000 2.430 243 D HA 0.416 5.052 4.640 -0.007 0.000 0.285 243 D C 1.309 177.601 176.300 -0.014 0.000 1.210 243 D CA 0.148 54.143 54.000 -0.009 0.000 1.080 243 D CB -0.167 40.604 40.800 -0.048 0.000 1.134 243 D HN 0.395 nan 8.370 nan 0.000 0.562 244 A N -1.151 121.640 122.820 -0.047 0.000 2.019 244 A HA -0.056 4.260 4.320 -0.007 0.000 0.219 244 A C 1.280 178.804 177.584 -0.101 0.000 1.164 244 A CA 1.018 53.041 52.037 -0.023 0.000 0.644 244 A CB -0.585 18.383 19.000 -0.054 0.000 0.805 244 A HN 0.396 nan 8.150 nan 0.000 0.449 245 M N 0.297 119.737 119.600 -0.268 0.000 3.371 245 M HA 0.222 4.698 4.480 -0.007 0.000 0.212 245 M C 1.426 177.563 176.300 -0.272 0.000 1.200 245 M CA -0.287 54.774 55.300 -0.397 0.000 1.211 245 M CB -0.519 31.682 32.600 -0.665 0.000 1.210 245 M HN 0.294 nan 8.290 nan 0.000 0.601 246 G N 2.347 111.037 108.800 -0.184 0.000 2.450 246 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.220 246 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.220 246 G C 1.388 176.217 174.900 -0.119 0.000 1.130 246 G CA 0.525 45.564 45.100 -0.102 0.000 0.760 246 G HN 0.613 nan 8.290 nan 0.000 0.557 247 M N -0.335 119.146 119.600 -0.197 0.000 2.630 247 M HA 0.296 4.772 4.480 -0.007 0.000 0.254 247 M C 1.497 177.686 176.300 -0.185 0.000 1.092 247 M CA 1.219 56.422 55.300 -0.162 0.000 1.087 247 M CB -0.620 31.843 32.600 -0.229 0.000 1.453 247 M HN 0.263 nan 8.290 nan 0.000 0.509 248 L N -0.059 121.054 121.223 -0.183 0.000 2.730 248 L HA 0.114 4.450 4.340 -0.007 0.000 0.236 248 L C 2.323 179.156 176.870 -0.062 0.000 1.061 248 L CA 0.730 55.498 54.840 -0.121 0.000 0.898 248 L CB -0.012 42.021 42.059 -0.044 0.000 1.270 248 L HN 0.369 nan 8.230 nan 0.000 0.500 249 S N -1.453 114.208 115.700 -0.066 0.000 2.458 249 S HA 0.052 4.518 4.470 -0.007 0.000 0.223 249 S C 1.140 175.724 174.600 -0.026 0.000 1.019 249 S CA 0.220 58.402 58.200 -0.029 0.000 0.937 249 S CB 0.203 63.388 63.200 -0.026 0.000 0.788 249 S HN 0.264 nan 8.310 nan 0.000 0.511 250 Q N 0.594 120.370 119.800 -0.040 0.000 2.632 250 Q HA 0.280 4.616 4.340 -0.007 0.000 0.352 250 Q C -2.306 173.673 176.000 -0.035 0.000 0.821 250 Q CA -1.245 54.542 55.803 -0.026 0.000 1.060 250 Q CB 1.388 30.120 28.738 -0.009 0.000 1.429 250 Q HN 0.373 nan 8.270 nan 0.000 0.391 251 P HA -0.149 nan 4.420 nan 0.000 0.218 251 P C 1.091 178.364 177.300 -0.044 0.000 1.148 251 P CA 1.064 64.130 63.100 -0.056 0.000 0.822 251 P CB 0.344 31.994 31.700 -0.084 0.000 0.784 252 R N -0.275 120.204 120.500 -0.036 0.000 2.090 252 R HA -0.062 4.274 4.340 -0.007 0.000 0.228 252 R C 2.291 178.577 176.300 -0.024 0.000 1.110 252 R CA 0.921 57.004 56.100 -0.029 0.000 0.973 252 R CB -0.343 29.945 30.300 -0.019 0.000 0.869 252 R HN 0.215 nan 8.270 nan 0.000 0.440 253 E N 0.476 120.666 120.200 -0.016 0.000 2.106 253 E HA -0.104 4.242 4.350 -0.007 0.000 0.192 253 E C 2.190 178.781 176.600 -0.015 0.000 0.984 253 E CA 0.862 57.258 56.400 -0.006 0.000 0.806 253 E CB -0.192 29.513 29.700 0.007 0.000 0.750 253 E HN 0.103 nan 8.360 nan 0.000 0.458 254 V N 1.162 121.063 119.914 -0.023 0.000 2.295 254 V HA -0.284 3.832 4.120 -0.007 0.000 0.246 254 V C 2.662 178.711 176.094 -0.074 0.000 1.049 254 V CA 1.754 64.034 62.300 -0.033 0.000 1.024 254 V CB -0.712 31.102 31.823 -0.015 0.000 0.648 254 V HN 0.395 nan 8.190 nan 0.000 0.447 255 C N 0.581 119.830 119.300 -0.085 0.000 2.413 255 C HA -0.167 4.289 4.460 -0.007 0.000 0.276 255 C C 2.957 177.889 174.990 -0.097 0.000 1.236 255 C CA 1.233 60.175 59.018 -0.128 0.000 1.735 255 C CB -1.014 26.665 27.740 -0.101 0.000 2.031 255 C HN 0.490 nan 8.230 nan 0.000 0.474 256 K N 0.384 120.754 120.400 -0.050 0.000 2.032 256 K HA -0.157 4.159 4.320 -0.007 0.000 0.209 256 K C 2.073 178.659 176.600 -0.024 0.000 1.048 256 K CA 1.932 58.204 56.287 -0.026 0.000 0.927 256 K CB -1.397 31.099 32.500 -0.007 0.000 0.712 256 K HN 0.648 nan 8.250 nan 0.000 0.441 257 C N 0.971 120.256 119.300 -0.024 0.000 2.413 257 C HA -0.103 4.353 4.460 -0.007 0.000 0.276 257 C C 2.787 177.758 174.990 -0.032 0.000 1.236 257 C CA 0.254 59.262 59.018 -0.016 0.000 1.735 257 C CB -0.944 26.789 27.740 -0.012 0.000 2.031 257 C HN 0.371 nan 8.230 nan 0.000 0.474 258 L N 0.511 121.688 121.223 -0.076 0.000 2.042 258 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 258 L C 2.322 179.165 176.870 -0.045 0.000 1.076 258 L CA 1.765 56.544 54.840 -0.103 0.000 0.749 258 L CB -0.765 41.131 42.059 -0.273 0.000 0.893 258 L HN 0.328 nan 8.230 nan 0.000 0.432 259 L N -1.175 120.009 121.223 -0.064 0.000 2.056 259 L HA -0.187 4.149 4.340 -0.007 0.000 0.207 259 L C 2.193 179.084 176.870 0.035 0.000 1.078 259 L CA 1.089 55.934 54.840 0.008 0.000 0.749 259 L CB -0.749 41.320 42.059 0.017 0.000 0.901 259 L HN 0.251 nan 8.230 nan 0.000 0.433 260 D N 0.455 120.866 120.400 0.018 0.000 2.097 260 D HA -0.153 4.483 4.640 -0.007 0.000 0.195 260 D C 2.264 178.578 176.300 0.023 0.000 0.989 260 D CA 1.281 55.295 54.000 0.023 0.000 0.827 260 D CB -0.149 40.663 40.800 0.019 0.000 0.966 260 D HN 0.266 nan 8.370 nan 0.000 0.456 261 I N 1.088 121.670 120.570 0.019 0.000 2.264 261 I HA -0.263 3.903 4.170 -0.007 0.000 0.248 261 I C 2.270 178.396 176.117 0.016 0.000 1.111 261 I CA 1.324 62.634 61.300 0.017 0.000 1.382 261 I CB -0.152 37.855 38.000 0.012 0.000 1.060 261 I HN 0.013 nan 8.210 nan 0.000 0.418 262 S N -0.358 115.362 115.700 0.033 0.000 2.439 262 S HA -0.067 4.399 4.470 -0.007 0.000 0.224 262 S C 0.900 175.496 174.600 -0.007 0.000 1.029 262 S CA -0.020 58.184 58.200 0.007 0.000 0.946 262 S CB -0.658 62.565 63.200 0.039 0.000 0.797 262 S HN 0.568 nan 8.310 nan 0.000 0.504 263 D N 0.000 120.412 120.400 0.021 0.000 6.856 263 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 263 D CA 0.000 54.015 54.000 0.025 0.000 0.868 263 D CB 0.000 40.816 40.800 0.027 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683