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 1f2e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLFISPGAC SLAPHIALRE TGADFEAVKV DLAVRKTEAG EDFLTVNPSG DATA SEQUENCE KVPALTLDSG ETLTENPAIL LYIADQNPAS GLAPAEGSLD RYRLLSRLSF DATA SEQUENCE LGSEFHKAFV PLFAPATSDE AKAAAAESVK NHLAALDKEL AGRDHYAGNA DATA SEQUENCE FSVADIYLYV MLGWPAYVGI DMAAYPALGA YAGKIAQRPA VGAALKAEGL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.363 55.300 0.104 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 K N 3.693 124.126 120.400 0.055 0.000 2.292 2 K HA 0.687 5.007 4.320 0.000 0.000 0.257 2 K C -1.597 174.966 176.600 -0.061 0.000 0.940 2 K CA -0.893 55.355 56.287 -0.064 0.000 0.811 2 K CB 2.542 34.902 32.500 -0.233 0.000 1.120 2 K HN 0.562 nan 8.250 nan 0.000 0.428 3 L N 4.032 125.207 121.223 -0.081 0.000 2.298 3 L HA 0.456 4.796 4.340 0.000 0.000 0.284 3 L C -1.440 175.327 176.870 -0.172 0.000 1.013 3 L CA -0.270 54.552 54.840 -0.031 0.000 0.824 3 L CB 0.326 42.372 42.059 -0.022 0.000 1.221 3 L HN 0.435 nan 8.230 nan 0.000 0.418 4 F N 6.577 126.550 119.950 0.039 0.000 2.424 4 F HA 0.518 5.045 4.527 -0.000 0.000 0.356 4 F C 0.587 176.352 175.800 -0.058 0.000 1.110 4 F CA -0.219 57.773 58.000 -0.012 0.000 1.161 4 F CB 0.719 39.778 39.000 0.098 0.000 1.115 4 F HN 0.446 nan 8.300 nan 0.000 0.507 5 I N -0.839 119.726 120.570 -0.007 0.000 3.145 5 I HA 0.742 4.912 4.170 0.000 0.000 0.313 5 I C -0.888 175.190 176.117 -0.065 0.000 1.122 5 I CA -0.856 60.434 61.300 -0.017 0.000 0.987 5 I CB 2.384 40.370 38.000 -0.024 0.000 1.236 5 I HN 0.333 nan 8.210 nan 0.000 0.453 6 S N 2.904 118.581 115.700 -0.038 0.000 2.707 6 S HA 0.574 5.045 4.470 0.000 0.000 0.312 6 S C -2.649 171.931 174.600 -0.033 0.000 1.116 6 S CA -1.357 56.806 58.200 -0.062 0.000 1.078 6 S CB 0.864 64.019 63.200 -0.074 0.000 0.997 6 S HN 0.474 nan 8.310 nan 0.000 0.477 7 P HA 0.143 nan 4.420 nan 0.000 0.257 7 P C 0.937 178.213 177.300 -0.040 0.000 1.162 7 P CA 1.535 64.630 63.100 -0.007 0.000 0.762 7 P CB 0.195 31.886 31.700 -0.015 0.000 0.753 8 G N 1.905 110.694 108.800 -0.018 0.000 2.217 8 G HA2 -0.169 3.791 3.960 0.000 0.000 0.246 8 G HA3 -0.169 3.791 3.960 0.000 0.000 0.246 8 G C 0.517 175.362 174.900 -0.092 0.000 0.990 8 G CA 0.067 45.127 45.100 -0.067 0.000 0.627 8 G HN 0.831 nan 8.290 nan 0.000 0.522 9 A N -0.359 122.424 122.820 -0.060 0.000 2.301 9 A HA 0.619 4.939 4.320 0.000 0.000 0.287 9 A C 2.255 179.910 177.584 0.118 0.000 1.274 9 A CA 0.952 52.951 52.037 -0.064 0.000 0.865 9 A CB -0.299 18.661 19.000 -0.066 0.000 1.324 9 A HN 1.635 nan 8.150 nan 0.000 0.508 10 C N -0.932 118.485 119.300 0.196 0.000 2.422 10 C HA -0.018 4.442 4.460 0.000 0.000 0.286 10 C C 2.364 177.485 174.990 0.218 0.000 1.412 10 C CA 0.823 60.034 59.018 0.321 0.000 1.786 10 C CB -2.150 25.800 27.740 0.350 0.000 1.835 10 C HN 0.837 nan 8.230 nan 0.000 0.533 11 S N 1.095 116.893 115.700 0.163 0.000 2.547 11 S HA -0.070 4.400 4.470 0.000 0.000 0.235 11 S C 1.466 176.159 174.600 0.154 0.000 0.980 11 S CA 0.973 59.254 58.200 0.136 0.000 0.941 11 S CB -0.688 62.574 63.200 0.104 0.000 0.763 11 S HN 0.617 nan 8.310 nan 0.000 0.532 12 L N 1.747 123.073 121.223 0.172 0.000 2.201 12 L HA 0.178 4.518 4.340 0.000 0.000 0.212 12 L C 2.479 179.454 176.870 0.176 0.000 1.105 12 L CA 1.310 56.266 54.840 0.192 0.000 0.775 12 L CB -1.115 41.039 42.059 0.159 0.000 0.913 12 L HN 0.316 nan 8.230 nan 0.000 0.440 13 A N 0.433 123.345 122.820 0.152 0.000 1.851 13 A HA -0.097 4.223 4.320 0.000 0.000 0.216 13 A C 0.061 177.689 177.584 0.072 0.000 1.195 13 A CA 1.938 54.050 52.037 0.125 0.000 0.622 13 A CB -2.049 17.033 19.000 0.136 0.000 0.831 13 A HN 0.438 nan 8.150 nan 0.000 0.444 14 P HA -0.118 nan 4.420 nan 0.000 0.220 14 P C 1.301 178.611 177.300 0.017 0.000 1.148 14 P CA 1.395 64.491 63.100 -0.006 0.000 0.803 14 P CB -0.242 31.445 31.700 -0.021 0.000 0.782 15 H N -0.374 118.676 119.070 -0.032 0.000 2.321 15 H HA -0.063 4.494 4.556 0.000 0.000 0.300 15 H C 1.839 177.165 175.328 -0.004 0.000 1.087 15 H CA 1.015 57.053 56.048 -0.017 0.000 1.319 15 H CB -0.240 29.570 29.762 0.080 0.000 1.379 15 H HN 0.003 nan 8.280 nan 0.000 0.501 16 I N 0.646 121.275 120.570 0.100 0.000 2.226 16 I HA -0.240 3.930 4.170 0.000 0.000 0.245 16 I C 2.882 179.024 176.117 0.042 0.000 1.100 16 I CA 0.848 62.168 61.300 0.033 0.000 1.374 16 I CB -0.368 37.668 38.000 0.060 0.000 1.057 16 I HN 0.367 nan 8.210 nan 0.000 0.413 17 A N 1.073 123.911 122.820 0.030 0.000 1.877 17 A HA -0.177 4.143 4.320 0.000 0.000 0.216 17 A C 2.315 179.878 177.584 -0.035 0.000 1.186 17 A CA 1.453 53.494 52.037 0.006 0.000 0.620 17 A CB -0.917 18.071 19.000 -0.020 0.000 0.822 17 A HN 0.364 nan 8.150 nan 0.000 0.443 18 L N -1.172 119.975 121.223 -0.126 0.000 2.042 18 L HA -0.214 4.126 4.340 0.000 0.000 0.210 18 L C 2.892 179.717 176.870 -0.075 0.000 1.076 18 L CA 1.596 56.282 54.840 -0.256 0.000 0.749 18 L CB -0.362 41.194 42.059 -0.839 0.000 0.893 18 L HN 0.361 nan 8.230 nan 0.000 0.432 19 R N -0.715 119.807 120.500 0.038 0.000 2.115 19 R HA -0.112 4.228 4.340 0.000 0.000 0.226 19 R C 2.181 178.522 176.300 0.068 0.000 1.100 19 R CA 0.701 56.880 56.100 0.132 0.000 0.980 19 R CB -0.094 30.291 30.300 0.142 0.000 0.875 19 R HN 0.298 nan 8.270 nan 0.000 0.445 20 E N -0.035 120.191 120.200 0.044 0.000 2.153 20 E HA -0.138 4.212 4.350 0.000 0.000 0.194 20 E C 1.787 178.406 176.600 0.032 0.000 0.988 20 E CA 1.837 58.261 56.400 0.040 0.000 0.811 20 E CB -0.081 29.668 29.700 0.082 0.000 0.746 20 E HN 0.423 nan 8.360 nan 0.000 0.466 21 T N -2.935 111.634 114.554 0.026 0.000 3.129 21 T HA 0.243 4.593 4.350 0.000 0.000 0.251 21 T C 1.388 176.107 174.700 0.032 0.000 1.117 21 T CA 0.624 62.734 62.100 0.017 0.000 1.034 21 T CB 0.120 68.985 68.868 -0.004 0.000 0.968 21 T HN 0.200 nan 8.240 nan 0.000 0.526 22 G N 1.426 110.259 108.800 0.055 0.000 2.258 22 G HA2 -0.090 3.870 3.960 0.000 0.000 0.274 22 G HA3 -0.090 3.870 3.960 0.000 0.000 0.274 22 G C 0.363 175.323 174.900 0.101 0.000 1.021 22 G CA 0.090 45.236 45.100 0.076 0.000 0.798 22 G HN 1.196 nan 8.290 nan 0.000 0.507 23 A N -0.570 122.321 122.820 0.118 0.000 2.346 23 A HA 0.516 4.836 4.320 0.000 0.000 0.252 23 A C 0.542 178.289 177.584 0.273 0.000 1.089 23 A CA 0.323 52.446 52.037 0.144 0.000 0.797 23 A CB 0.427 19.477 19.000 0.083 0.000 1.047 23 A HN 0.466 nan 8.150 nan 0.000 0.494 24 D N 0.343 120.878 120.400 0.224 0.000 2.274 24 D HA 0.534 5.174 4.640 0.000 0.000 0.239 24 D C -1.166 175.320 176.300 0.309 0.000 1.104 24 D CA 0.123 54.245 54.000 0.203 0.000 0.840 24 D CB 0.449 41.309 40.800 0.100 0.000 1.100 24 D HN 0.409 nan 8.370 nan 0.000 0.477 25 F N 0.700 120.649 119.950 -0.002 0.000 2.770 25 F HA 0.398 4.926 4.527 0.000 0.000 0.313 25 F C -1.875 173.892 175.800 -0.055 0.000 1.154 25 F CA -1.222 56.762 58.000 -0.026 0.000 0.923 25 F CB 0.724 39.711 39.000 -0.022 0.000 1.301 25 F HN 0.224 nan 8.300 nan 0.000 0.449 26 E N 2.020 122.082 120.200 -0.230 0.000 2.199 26 E HA 0.785 5.135 4.350 0.000 0.000 0.269 26 E C -1.494 174.960 176.600 -0.243 0.000 0.899 26 E CA -1.295 54.888 56.400 -0.362 0.000 0.772 26 E CB 2.133 31.702 29.700 -0.219 0.000 1.155 26 E HN 1.079 nan 8.360 nan 0.000 0.408 27 A N 3.479 126.113 122.820 -0.309 0.000 2.309 27 A HA 0.432 4.752 4.320 0.000 0.000 0.290 27 A C -0.462 176.970 177.584 -0.253 0.000 1.206 27 A CA -0.710 51.194 52.037 -0.222 0.000 0.850 27 A CB 0.701 19.534 19.000 -0.279 0.000 1.118 27 A HN 0.462 nan 8.150 nan 0.000 0.523 28 V N 4.803 124.511 119.914 -0.343 0.000 2.328 28 V HA 0.172 4.292 4.120 0.000 0.000 0.278 28 V C 0.308 176.277 176.094 -0.208 0.000 1.021 28 V CA -0.559 61.541 62.300 -0.332 0.000 0.838 28 V CB 0.998 32.449 31.823 -0.619 0.000 0.999 28 V HN 0.914 nan 8.190 nan 0.000 0.447 29 K N 3.397 123.718 120.400 -0.132 0.000 2.326 29 K HA 0.556 4.876 4.320 0.000 0.000 0.275 29 K C -0.751 175.784 176.600 -0.109 0.000 1.018 29 K CA -0.295 55.930 56.287 -0.103 0.000 0.962 29 K CB 1.389 33.844 32.500 -0.075 0.000 0.953 29 K HN 0.446 nan 8.250 nan 0.000 0.475 30 V N 2.004 121.824 119.914 -0.157 0.000 2.588 30 V HA 0.081 4.201 4.120 0.000 0.000 0.304 30 V C -0.677 175.321 176.094 -0.160 0.000 1.042 30 V CA -0.921 61.237 62.300 -0.236 0.000 0.877 30 V CB 1.821 33.300 31.823 -0.573 0.000 0.996 30 V HN 0.732 nan 8.190 nan 0.000 0.425 31 D N 3.870 124.205 120.400 -0.109 0.000 2.428 31 D HA 0.293 4.933 4.640 0.000 0.000 0.221 31 D C 0.947 177.214 176.300 -0.055 0.000 1.123 31 D CA -0.185 53.774 54.000 -0.068 0.000 0.869 31 D CB 1.266 42.042 40.800 -0.040 0.000 1.032 31 D HN 0.467 nan 8.370 nan 0.000 0.506 32 L N 2.885 124.073 121.223 -0.059 0.000 2.353 32 L HA -0.112 4.228 4.340 0.000 0.000 0.220 32 L C 2.344 179.213 176.870 -0.001 0.000 1.133 32 L CA 0.845 55.672 54.840 -0.022 0.000 0.798 32 L CB -0.304 41.739 42.059 -0.027 0.000 0.922 32 L HN 0.413 nan 8.230 nan 0.000 0.445 33 A N 0.345 123.157 122.820 -0.013 0.000 1.873 33 A HA -0.133 4.187 4.320 0.000 0.000 0.215 33 A C 2.063 179.651 177.584 0.007 0.000 1.186 33 A CA 1.993 54.026 52.037 -0.006 0.000 0.616 33 A CB -0.572 18.419 19.000 -0.014 0.000 0.823 33 A HN 0.308 nan 8.150 nan 0.000 0.442 34 V N -5.635 114.285 119.914 0.009 0.000 3.578 34 V HA 0.295 4.415 4.120 0.000 0.000 0.290 34 V C 0.403 176.523 176.094 0.042 0.000 1.376 34 V CA 0.069 62.381 62.300 0.020 0.000 1.083 34 V CB -0.524 31.307 31.823 0.014 0.000 0.911 34 V HN 0.452 nan 8.190 nan 0.000 0.433 35 R N -0.327 120.208 120.500 0.058 0.000 3.422 35 R HA -0.148 4.192 4.340 0.000 0.000 0.267 35 R C -0.368 176.017 176.300 0.142 0.000 1.074 35 R CA 0.850 57.027 56.100 0.129 0.000 0.718 35 R CB -2.070 28.309 30.300 0.133 0.000 1.157 35 R HN 0.601 nan 8.270 nan 0.000 0.440 36 K N 0.166 120.610 120.400 0.073 0.000 2.318 36 K HA 0.434 4.754 4.320 0.000 0.000 0.249 36 K C 0.269 176.888 176.600 0.031 0.000 0.942 36 K CA -0.351 55.979 56.287 0.071 0.000 0.808 36 K CB 1.604 34.128 32.500 0.041 0.000 1.189 36 K HN 0.206 nan 8.250 nan 0.000 0.428 37 T N -2.267 112.331 114.554 0.072 0.000 2.881 37 T HA 0.213 4.563 4.350 0.000 0.000 0.278 37 T C 0.965 175.682 174.700 0.028 0.000 0.982 37 T CA -0.510 61.623 62.100 0.056 0.000 0.989 37 T CB 1.092 70.073 68.868 0.190 0.000 1.058 37 T HN 0.645 nan 8.240 nan 0.000 0.529 38 E N 0.127 120.329 120.200 0.002 0.000 2.409 38 E HA -0.011 4.339 4.350 0.000 0.000 0.198 38 E C 1.760 178.362 176.600 0.004 0.000 1.024 38 E CA 0.559 56.953 56.400 -0.010 0.000 0.861 38 E CB -0.429 29.252 29.700 -0.031 0.000 0.788 38 E HN 0.785 nan 8.360 nan 0.000 0.521 39 A N -0.236 122.600 122.820 0.026 0.000 2.307 39 A HA 0.301 4.621 4.320 0.000 0.000 0.218 39 A C 1.550 179.157 177.584 0.038 0.000 1.228 39 A CA 0.643 52.698 52.037 0.030 0.000 0.857 39 A CB -0.225 18.803 19.000 0.046 0.000 0.897 39 A HN 0.364 nan 8.150 nan 0.000 0.495 40 G N 0.160 108.984 108.800 0.039 0.000 2.162 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 40 G C 0.009 174.938 174.900 0.050 0.000 0.976 40 G CA 0.431 45.552 45.100 0.036 0.000 0.655 40 G HN 0.954 nan 8.290 nan 0.000 0.533 41 E N 0.517 120.762 120.200 0.074 0.000 2.250 41 E HA 0.493 4.843 4.350 0.000 0.000 0.269 41 E C -0.857 175.802 176.600 0.097 0.000 1.018 41 E CA -0.801 55.647 56.400 0.081 0.000 0.873 41 E CB 1.312 31.071 29.700 0.099 0.000 1.134 41 E HN 0.037 nan 8.360 nan 0.000 0.403 42 D N 1.506 121.949 120.400 0.070 0.000 2.358 42 D HA -0.052 4.588 4.640 0.000 0.000 0.258 42 D C 0.067 176.422 176.300 0.092 0.000 1.223 42 D CA -0.308 53.733 54.000 0.068 0.000 0.886 42 D CB 0.058 40.871 40.800 0.023 0.000 1.120 42 D HN 0.457 nan 8.370 nan 0.000 0.482 43 F N 4.113 124.037 119.950 -0.043 0.000 2.407 43 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 43 F C 1.595 177.322 175.800 -0.121 0.000 1.097 43 F CA 0.694 58.637 58.000 -0.095 0.000 1.422 43 F CB -0.021 38.941 39.000 -0.062 0.000 1.067 43 F HN 0.469 nan 8.300 nan 0.000 0.539 44 L N -0.763 120.361 121.223 -0.165 0.000 2.353 44 L HA -0.177 4.164 4.340 0.000 0.000 0.220 44 L C 2.011 178.722 176.870 -0.266 0.000 1.133 44 L CA 1.265 55.958 54.840 -0.244 0.000 0.798 44 L CB -1.137 40.858 42.059 -0.106 0.000 0.922 44 L HN 0.067 nan 8.230 nan 0.000 0.445 45 T N -0.958 113.462 114.554 -0.224 0.000 2.985 45 T HA -0.041 4.309 4.350 0.000 0.000 0.266 45 T C 1.953 176.492 174.700 -0.268 0.000 1.076 45 T CA 0.671 62.660 62.100 -0.184 0.000 1.135 45 T CB 0.240 69.045 68.868 -0.104 0.000 0.890 45 T HN 0.078 nan 8.240 nan 0.000 0.480 46 V N 1.270 120.914 119.914 -0.449 0.000 2.500 46 V HA 0.179 4.299 4.120 0.000 0.000 0.243 46 V C 0.775 176.499 176.094 -0.616 0.000 1.039 46 V CA 0.698 62.654 62.300 -0.573 0.000 1.053 46 V CB -0.128 31.165 31.823 -0.882 0.000 0.695 46 V HN 0.365 nan 8.190 nan 0.000 0.463 47 N N -0.001 118.196 118.700 -0.838 0.000 2.581 47 N HA 0.257 4.997 4.740 0.000 0.000 0.279 47 N C -1.959 173.280 175.510 -0.451 0.000 1.124 47 N CA -1.878 50.816 53.050 -0.592 0.000 0.833 47 N CB 2.060 40.180 38.487 -0.612 0.000 1.338 47 N HN -0.080 nan 8.380 nan 0.000 0.533 48 P HA -0.202 nan 4.420 nan 0.000 0.218 48 P C 0.919 178.138 177.300 -0.135 0.000 1.146 48 P CA 1.330 64.323 63.100 -0.179 0.000 0.820 48 P CB 0.235 31.859 31.700 -0.126 0.000 0.778 49 S N -1.565 114.061 115.700 -0.123 0.000 2.489 49 S HA 0.162 4.632 4.470 0.000 0.000 0.228 49 S C 1.799 176.380 174.600 -0.031 0.000 0.995 49 S CA 0.825 58.988 58.200 -0.061 0.000 0.934 49 S CB -1.387 61.791 63.200 -0.037 0.000 0.771 49 S HN 0.341 nan 8.310 nan 0.000 0.522 50 G N 0.918 109.673 108.800 -0.074 0.000 2.148 50 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 50 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 50 G C -0.089 174.977 174.900 0.277 0.000 0.981 50 G CA 0.404 45.554 45.100 0.083 0.000 0.670 50 G HN 0.622 nan 8.290 nan 0.000 0.528 51 K N -0.144 120.376 120.400 0.200 0.000 2.118 51 K HA 0.704 5.024 4.320 0.000 0.000 0.254 51 K C 0.564 177.367 176.600 0.339 0.000 0.961 51 K CA -0.372 56.053 56.287 0.230 0.000 0.876 51 K CB 2.467 35.043 32.500 0.127 0.000 1.077 51 K HN 0.515 nan 8.250 nan 0.000 0.440 52 V N -1.297 118.767 119.914 0.251 0.000 2.994 52 V HA 0.602 4.723 4.120 0.000 0.000 0.318 52 V C -2.356 173.851 176.094 0.188 0.000 1.085 52 V CA -2.186 60.253 62.300 0.232 0.000 0.998 52 V CB 1.223 33.112 31.823 0.110 0.000 1.063 52 V HN 0.707 nan 8.190 nan 0.000 0.447 53 P HA 0.682 nan 4.420 nan 0.000 0.278 53 P C -0.885 176.536 177.300 0.201 0.000 1.258 53 P CA -0.386 62.822 63.100 0.179 0.000 0.811 53 P CB 1.845 33.619 31.700 0.122 0.000 1.063 54 A N 1.057 124.040 122.820 0.270 0.000 2.486 54 A HA 0.627 4.947 4.320 0.000 0.000 0.300 54 A C -1.751 176.015 177.584 0.304 0.000 1.048 54 A CA -0.592 51.586 52.037 0.236 0.000 0.696 54 A CB 1.279 20.403 19.000 0.206 0.000 1.278 54 A HN 0.494 nan 8.150 nan 0.000 0.405 55 L N 1.636 122.955 121.223 0.160 0.000 2.372 55 L HA 0.645 4.985 4.340 0.000 0.000 0.274 55 L C -0.395 176.519 176.870 0.073 0.000 0.988 55 L CA 0.264 55.172 54.840 0.114 0.000 0.833 55 L CB 2.080 44.127 42.059 -0.020 0.000 1.236 55 L HN 0.629 nan 8.230 nan 0.000 0.410 56 T N 6.129 120.781 114.554 0.164 0.000 2.728 56 T HA 0.474 4.824 4.350 0.000 0.000 0.296 56 T C 0.301 175.015 174.700 0.023 0.000 0.940 56 T CA -0.284 61.883 62.100 0.112 0.000 1.013 56 T CB 0.121 69.126 68.868 0.229 0.000 0.912 56 T HN 0.413 nan 8.240 nan 0.000 0.484 57 L N 2.453 123.642 121.223 -0.056 0.000 2.466 57 L HA 0.277 4.617 4.340 0.000 0.000 0.257 57 L C 1.351 178.233 176.870 0.019 0.000 1.189 57 L CA -0.725 54.074 54.840 -0.069 0.000 0.813 57 L CB 0.354 42.315 42.059 -0.163 0.000 1.118 57 L HN 0.534 nan 8.230 nan 0.000 0.471 58 D N -0.312 120.125 120.400 0.061 0.000 2.371 58 D HA -0.062 4.578 4.640 0.000 0.000 0.221 58 D C 1.663 177.994 176.300 0.053 0.000 0.986 58 D CA 0.734 54.773 54.000 0.065 0.000 0.899 58 D CB 0.263 41.113 40.800 0.083 0.000 0.902 58 D HN 0.483 nan 8.370 nan 0.000 0.530 59 S N -0.862 114.867 115.700 0.048 0.000 2.528 59 S HA 0.242 4.712 4.470 0.000 0.000 0.219 59 S C 1.823 176.436 174.600 0.022 0.000 0.985 59 S CA 0.497 58.721 58.200 0.039 0.000 0.914 59 S CB 0.964 64.191 63.200 0.045 0.000 0.776 59 S HN 0.419 nan 8.310 nan 0.000 0.526 60 G N 1.158 109.968 108.800 0.017 0.000 2.254 60 G HA2 -0.219 3.742 3.960 0.000 0.000 0.225 60 G HA3 -0.219 3.742 3.960 0.000 0.000 0.225 60 G C -0.156 174.745 174.900 0.001 0.000 1.003 60 G CA -0.207 44.902 45.100 0.014 0.000 0.622 60 G HN 0.509 nan 8.290 nan 0.000 0.507 61 E N 0.852 121.042 120.200 -0.017 0.000 2.371 61 E HA 0.614 4.964 4.350 0.000 0.000 0.257 61 E C 0.054 176.625 176.600 -0.048 0.000 1.134 61 E CA 0.305 56.684 56.400 -0.034 0.000 0.919 61 E CB 0.676 30.351 29.700 -0.042 0.000 1.025 61 E HN 0.133 nan 8.360 nan 0.000 0.438 62 T N 1.366 115.887 114.554 -0.056 0.000 2.807 62 T HA 0.457 4.807 4.350 0.000 0.000 0.279 62 T C -0.933 173.721 174.700 -0.077 0.000 0.993 62 T CA -0.672 61.394 62.100 -0.057 0.000 0.970 62 T CB 0.569 69.396 68.868 -0.069 0.000 0.950 62 T HN 0.071 nan 8.240 nan 0.000 0.441 63 L N 3.664 124.837 121.223 -0.083 0.000 2.325 63 L HA 0.751 5.091 4.340 0.000 0.000 0.278 63 L C 0.645 177.491 176.870 -0.040 0.000 1.023 63 L CA -0.072 54.719 54.840 -0.081 0.000 0.811 63 L CB 1.782 43.758 42.059 -0.139 0.000 1.249 63 L HN 0.897 nan 8.230 nan 0.000 0.431 64 T N -0.438 114.099 114.554 -0.029 0.000 2.907 64 T HA 0.782 5.132 4.350 0.000 0.000 0.290 64 T C -1.266 173.439 174.700 0.008 0.000 1.066 64 T CA -0.751 61.347 62.100 -0.003 0.000 1.012 64 T CB 1.990 70.847 68.868 -0.018 0.000 1.184 64 T HN 0.490 nan 8.240 nan 0.000 0.522 65 E N 1.051 121.269 120.200 0.031 0.000 7.486 65 E HA -0.123 4.227 4.350 0.000 0.000 0.266 65 E C 0.232 176.840 176.600 0.012 0.000 0.825 65 E CA -0.105 56.318 56.400 0.039 0.000 1.529 65 E CB -0.952 28.767 29.700 0.032 0.000 0.910 65 E HN 0.789 nan 8.360 nan 0.000 0.263 66 N N 2.096 120.799 118.700 0.004 0.000 2.060 66 N HA -0.142 4.598 4.740 0.000 0.000 0.195 66 N C -0.932 174.455 175.510 -0.205 0.000 1.028 66 N CA 2.074 55.037 53.050 -0.145 0.000 0.861 66 N CB -0.486 37.819 38.487 -0.304 0.000 1.029 66 N HN 0.326 nan 8.380 nan 0.000 0.428 67 P HA -0.072 nan 4.420 nan 0.000 0.215 67 P C 1.081 178.366 177.300 -0.024 0.000 1.153 67 P CA 1.725 64.798 63.100 -0.045 0.000 0.853 67 P CB -0.081 31.660 31.700 0.068 0.000 0.788 68 A N -1.052 121.766 122.820 -0.002 0.000 1.897 68 A HA -0.127 4.193 4.320 0.000 0.000 0.215 68 A C 2.196 179.797 177.584 0.029 0.000 1.181 68 A CA 1.241 53.289 52.037 0.018 0.000 0.620 68 A CB -1.533 17.477 19.000 0.016 0.000 0.821 68 A HN 0.087 nan 8.150 nan 0.000 0.443 69 I N -0.275 120.293 120.570 -0.003 0.000 2.202 69 I HA -0.247 3.923 4.170 0.000 0.000 0.242 69 I C 2.356 178.487 176.117 0.023 0.000 1.091 69 I CA 1.088 62.391 61.300 0.005 0.000 1.368 69 I CB -0.315 37.673 38.000 -0.020 0.000 1.058 69 I HN 0.278 nan 8.210 nan 0.000 0.410 70 L N -0.271 120.922 121.223 -0.051 0.000 2.046 70 L HA -0.228 4.112 4.340 0.000 0.000 0.208 70 L C 2.547 179.404 176.870 -0.022 0.000 1.077 70 L CA 0.926 55.726 54.840 -0.067 0.000 0.747 70 L CB -0.496 41.466 42.059 -0.161 0.000 0.896 70 L HN 0.265 nan 8.230 nan 0.000 0.432 71 L N -0.967 120.253 121.223 -0.006 0.000 2.046 71 L HA -0.259 4.081 4.340 0.000 0.000 0.208 71 L C 2.460 179.339 176.870 0.015 0.000 1.077 71 L CA 1.733 56.571 54.840 -0.004 0.000 0.747 71 L CB -0.720 41.339 42.059 -0.000 0.000 0.896 71 L HN 0.185 nan 8.230 nan 0.000 0.432 72 Y N -0.204 120.068 120.300 -0.047 0.000 2.128 72 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 72 Y C 2.354 178.229 175.900 -0.042 0.000 1.154 72 Y CA 2.006 60.083 58.100 -0.038 0.000 1.149 72 Y CB -0.278 38.165 38.460 -0.029 0.000 0.976 72 Y HN 0.193 nan 8.280 nan 0.000 0.505 73 I N 0.200 120.842 120.570 0.120 0.000 2.163 73 I HA -0.381 3.789 4.170 0.000 0.000 0.243 73 I C 2.701 178.763 176.117 -0.090 0.000 1.085 73 I CA 1.392 62.703 61.300 0.018 0.000 1.347 73 I CB -0.823 37.186 38.000 0.015 0.000 1.044 73 I HN 0.368 nan 8.210 nan 0.000 0.408 74 A N 0.391 123.166 122.820 -0.075 0.000 1.902 74 A HA -0.247 4.073 4.320 0.000 0.000 0.217 74 A C 1.905 179.421 177.584 -0.114 0.000 1.181 74 A CA 2.146 54.136 52.037 -0.078 0.000 0.623 74 A CB -0.608 18.355 19.000 -0.062 0.000 0.818 74 A HN 0.361 nan 8.150 nan 0.000 0.443 75 D N -0.463 119.837 120.400 -0.165 0.000 2.264 75 D HA -0.090 4.550 4.640 0.000 0.000 0.208 75 D C 1.935 178.096 176.300 -0.231 0.000 0.966 75 D CA 0.791 54.677 54.000 -0.191 0.000 0.864 75 D CB -0.186 40.486 40.800 -0.213 0.000 0.933 75 D HN 0.376 nan 8.370 nan 0.000 0.499 76 Q N -0.100 119.519 119.800 -0.301 0.000 2.297 76 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 76 Q C 0.730 176.654 176.000 -0.128 0.000 0.962 76 Q CA 0.517 56.166 55.803 -0.256 0.000 0.879 76 Q CB 0.008 28.581 28.738 -0.276 0.000 0.947 76 Q HN 0.314 nan 8.270 nan 0.000 0.462 77 N N 0.422 119.062 118.700 -0.101 0.000 2.733 77 N HA 0.090 4.830 4.740 0.000 0.000 0.271 77 N C -2.134 173.346 175.510 -0.050 0.000 1.720 77 N CA -1.337 51.679 53.050 -0.057 0.000 0.803 77 N CB 1.193 39.658 38.487 -0.035 0.000 1.208 77 N HN -0.136 nan 8.380 nan 0.000 0.498 78 P HA -0.142 nan 4.420 nan 0.000 0.220 78 P C 1.167 178.450 177.300 -0.028 0.000 1.144 78 P CA 0.830 63.903 63.100 -0.044 0.000 0.800 78 P CB 0.309 31.982 31.700 -0.045 0.000 0.772 79 A N 1.182 123.988 122.820 -0.023 0.000 1.933 79 A HA -0.158 4.162 4.320 0.000 0.000 0.218 79 A C 2.448 180.027 177.584 -0.009 0.000 1.175 79 A CA 2.191 54.219 52.037 -0.015 0.000 0.628 79 A CB -1.441 17.552 19.000 -0.012 0.000 0.814 79 A HN 0.420 nan 8.150 nan 0.000 0.444 80 S N -1.257 114.439 115.700 -0.007 0.000 2.481 80 S HA 0.278 4.749 4.470 0.000 0.000 0.231 80 S C 1.467 176.076 174.600 0.015 0.000 0.996 80 S CA 1.032 59.236 58.200 0.007 0.000 0.942 80 S CB -0.846 62.362 63.200 0.015 0.000 0.768 80 S HN 1.973 nan 8.310 nan 0.000 0.520 81 G N 1.292 110.092 108.800 -0.001 0.000 2.295 81 G HA2 -0.222 3.738 3.960 0.000 0.000 0.287 81 G HA3 -0.222 3.738 3.960 0.000 0.000 0.287 81 G C 0.251 175.151 174.900 0.000 0.000 1.055 81 G CA 0.516 45.613 45.100 -0.004 0.000 0.922 81 G HN 0.578 nan 8.290 nan 0.000 0.503 82 L N -0.726 120.494 121.223 -0.005 0.000 2.612 82 L HA 0.513 4.853 4.340 0.000 0.000 0.230 82 L C 1.290 178.127 176.870 -0.055 0.000 1.140 82 L CA 0.769 55.596 54.840 -0.022 0.000 0.896 82 L CB -0.152 41.899 42.059 -0.013 0.000 1.065 82 L HN 0.729 nan 8.230 nan 0.000 0.447 83 A N -0.024 122.767 122.820 -0.049 0.000 2.582 83 A HA 0.617 4.937 4.320 0.000 0.000 0.297 83 A C -2.676 174.877 177.584 -0.052 0.000 1.059 83 A CA -0.898 51.106 52.037 -0.055 0.000 0.705 83 A CB 0.818 19.782 19.000 -0.060 0.000 1.279 83 A HN -0.144 nan 8.150 nan 0.000 0.404 84 P HA 0.464 nan 4.420 nan 0.000 0.272 84 P C 0.286 177.552 177.300 -0.056 0.000 1.230 84 P CA 0.146 63.218 63.100 -0.045 0.000 0.788 84 P CB 0.825 32.501 31.700 -0.040 0.000 0.949 85 A N 1.338 124.133 122.820 -0.043 0.000 2.466 85 A HA 0.083 4.403 4.320 0.000 0.000 0.238 85 A C 0.649 178.198 177.584 -0.057 0.000 1.074 85 A CA -0.074 51.936 52.037 -0.044 0.000 0.774 85 A CB -0.453 18.531 19.000 -0.027 0.000 1.015 85 A HN 0.625 nan 8.150 nan 0.000 0.498 86 E N 0.018 120.182 120.200 -0.060 0.000 2.425 86 E HA 0.371 4.721 4.350 0.000 0.000 0.258 86 E C 1.428 178.010 176.600 -0.030 0.000 1.151 86 E CA 1.508 57.865 56.400 -0.073 0.000 0.958 86 E CB 0.140 29.808 29.700 -0.053 0.000 0.968 86 E HN 1.620 nan 8.360 nan 0.000 0.451 87 G N 1.777 110.574 108.800 -0.005 0.000 2.284 87 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 87 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 87 G C 0.294 175.273 174.900 0.132 0.000 0.997 87 G CA 0.805 45.959 45.100 0.091 0.000 0.621 87 G HN 1.005 nan 8.290 nan 0.000 0.534 88 S N -0.190 115.553 115.700 0.071 0.000 2.632 88 S HA 0.645 5.115 4.470 0.000 0.000 0.271 88 S C 1.257 175.965 174.600 0.180 0.000 1.260 88 S CA -0.006 58.247 58.200 0.088 0.000 1.010 88 S CB 1.906 65.124 63.200 0.030 0.000 0.965 88 S HN 0.959 nan 8.310 nan 0.000 0.534 89 L N 0.727 122.047 121.223 0.162 0.000 2.217 89 L HA 0.048 4.388 4.340 0.000 0.000 0.211 89 L C 1.668 178.636 176.870 0.163 0.000 1.107 89 L CA 1.749 56.713 54.840 0.208 0.000 0.783 89 L CB -1.117 40.998 42.059 0.093 0.000 0.919 89 L HN 0.767 nan 8.230 nan 0.000 0.442 90 D N -0.537 119.907 120.400 0.074 0.000 2.178 90 D HA -0.202 4.438 4.640 0.000 0.000 0.201 90 D C 2.200 178.496 176.300 -0.006 0.000 0.980 90 D CA 0.807 54.822 54.000 0.026 0.000 0.842 90 D CB 0.047 40.849 40.800 0.004 0.000 0.948 90 D HN 0.356 nan 8.370 nan 0.000 0.472 91 R N -0.397 120.070 120.500 -0.054 0.000 2.081 91 R HA -0.157 4.183 4.340 0.000 0.000 0.235 91 R C 2.099 178.259 176.300 -0.233 0.000 1.131 91 R CA 1.123 57.111 56.100 -0.186 0.000 0.960 91 R CB -0.142 29.966 30.300 -0.321 0.000 0.856 91 R HN 0.230 nan 8.270 nan 0.000 0.436 92 Y N -0.302 119.996 120.300 -0.003 0.000 2.263 92 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 92 Y C 2.409 178.305 175.900 -0.006 0.000 1.130 92 Y CA 1.199 59.299 58.100 0.000 0.000 1.179 92 Y CB -0.070 38.389 38.460 -0.001 0.000 0.998 92 Y HN -0.013 nan 8.280 nan 0.000 0.532 93 R N -0.418 120.147 120.500 0.108 0.000 2.096 93 R HA -0.161 4.179 4.340 0.000 0.000 0.235 93 R C 2.100 178.395 176.300 -0.009 0.000 1.127 93 R CA 1.421 57.539 56.100 0.030 0.000 0.968 93 R CB -0.566 29.733 30.300 -0.002 0.000 0.861 93 R HN 0.274 nan 8.270 nan 0.000 0.440 94 L N 0.554 121.768 121.223 -0.014 0.000 2.056 94 L HA -0.110 4.230 4.340 0.000 0.000 0.207 94 L C 1.908 178.793 176.870 0.024 0.000 1.078 94 L CA 1.576 56.408 54.840 -0.012 0.000 0.749 94 L CB -0.496 41.546 42.059 -0.029 0.000 0.901 94 L HN 0.138 nan 8.230 nan 0.000 0.433 95 L N -0.684 120.546 121.223 0.012 0.000 2.042 95 L HA -0.221 4.119 4.340 0.000 0.000 0.210 95 L C 2.718 179.643 176.870 0.091 0.000 1.076 95 L CA 2.094 56.960 54.840 0.042 0.000 0.749 95 L CB -1.307 40.767 42.059 0.024 0.000 0.893 95 L HN 0.553 nan 8.230 nan 0.000 0.432 96 S N -0.770 114.980 115.700 0.084 0.000 2.353 96 S HA -0.196 4.274 4.470 0.000 0.000 0.222 96 S C 2.077 176.752 174.600 0.125 0.000 1.035 96 S CA 0.975 59.231 58.200 0.093 0.000 1.025 96 S CB -0.008 63.221 63.200 0.049 0.000 0.902 96 S HN 0.342 nan 8.310 nan 0.000 0.440 97 R N 1.007 121.551 120.500 0.072 0.000 2.091 97 R HA 0.033 4.373 4.340 0.000 0.000 0.238 97 R C 2.369 178.861 176.300 0.319 0.000 1.136 97 R CA 1.159 57.340 56.100 0.134 0.000 0.959 97 R CB -1.494 28.772 30.300 -0.058 0.000 0.856 97 R HN 0.484 nan 8.270 nan 0.000 0.437 98 L N 0.149 121.531 121.223 0.264 0.000 2.046 98 L HA -0.161 4.179 4.340 0.000 0.000 0.208 98 L C 2.604 179.675 176.870 0.335 0.000 1.077 98 L CA 1.541 56.589 54.840 0.347 0.000 0.747 98 L CB -0.545 41.656 42.059 0.236 0.000 0.896 98 L HN 0.211 nan 8.230 nan 0.000 0.432 99 S N -0.213 115.634 115.700 0.245 0.000 2.368 99 S HA -0.218 4.252 4.470 0.000 0.000 0.224 99 S C 1.980 176.703 174.600 0.205 0.000 1.029 99 S CA 1.132 59.453 58.200 0.203 0.000 0.988 99 S CB -0.331 62.965 63.200 0.162 0.000 0.838 99 S HN 0.417 nan 8.310 nan 0.000 0.462 100 F N 2.000 122.016 119.950 0.109 0.000 2.134 100 F HA 0.042 4.570 4.527 0.000 0.000 0.299 100 F C 1.768 177.609 175.800 0.068 0.000 1.097 100 F CA 1.440 59.487 58.000 0.079 0.000 1.264 100 F CB -0.380 38.666 39.000 0.076 0.000 1.001 100 F HN 0.187 nan 8.300 nan 0.000 0.479 101 L N -0.050 121.236 121.223 0.103 0.000 2.083 101 L HA -0.118 4.222 4.340 0.000 0.000 0.209 101 L C 2.724 179.520 176.870 -0.123 0.000 1.083 101 L CA 1.374 56.149 54.840 -0.109 0.000 0.752 101 L CB -1.386 40.551 42.059 -0.202 0.000 0.899 101 L HN 0.380 nan 8.230 nan 0.000 0.433 102 G N -1.646 107.203 108.800 0.083 0.000 2.411 102 G HA2 -0.130 3.831 3.960 0.000 0.000 0.213 102 G HA3 -0.130 3.831 3.960 0.000 0.000 0.213 102 G C 1.687 176.631 174.900 0.074 0.000 1.166 102 G CA 0.586 45.814 45.100 0.213 0.000 0.802 102 G HN 0.289 nan 8.290 nan 0.000 0.533 103 S N 0.111 115.817 115.700 0.009 0.000 2.446 103 S HA 0.085 4.555 4.470 0.000 0.000 0.225 103 S C 2.002 176.541 174.600 -0.102 0.000 1.016 103 S CA 0.714 58.896 58.200 -0.029 0.000 0.943 103 S CB 0.125 63.330 63.200 0.008 0.000 0.786 103 S HN 0.341 nan 8.310 nan 0.000 0.508 104 E N 0.331 120.374 120.200 -0.261 0.000 2.175 104 E HA 0.196 4.546 4.350 0.000 0.000 0.193 104 E C 1.628 177.983 176.600 -0.409 0.000 0.962 104 E CA 0.131 56.293 56.400 -0.396 0.000 0.981 104 E CB -0.861 28.381 29.700 -0.764 0.000 1.093 104 E HN 0.355 nan 8.360 nan 0.000 0.483 105 F N 2.658 122.095 119.950 -0.855 0.000 2.025 105 F HA -0.251 4.276 4.527 0.000 0.000 0.297 105 F C 2.543 178.370 175.800 0.046 0.000 1.132 105 F CA 2.314 60.012 58.000 -0.503 0.000 1.191 105 F CB -0.956 37.762 39.000 -0.470 0.000 0.963 105 F HN 0.264 nan 8.300 nan 0.000 0.481 106 H N 0.043 119.056 119.070 -0.094 0.000 2.265 106 H HA -0.195 4.361 4.556 0.000 0.000 0.295 106 H C 2.203 177.617 175.328 0.144 0.000 1.084 106 H CA 1.642 57.736 56.048 0.076 0.000 1.261 106 H CB -0.026 29.804 29.762 0.112 0.000 1.360 106 H HN 0.004 nan 8.280 nan 0.000 0.487 107 K N 0.456 120.918 120.400 0.105 0.000 2.218 107 K HA -0.115 4.206 4.320 0.000 0.000 0.205 107 K C 2.198 178.794 176.600 -0.006 0.000 1.046 107 K CA 0.877 57.158 56.287 -0.010 0.000 0.933 107 K CB -0.487 31.977 32.500 -0.060 0.000 0.728 107 K HN 0.457 nan 8.250 nan 0.000 0.454 108 A N 0.063 122.869 122.820 -0.023 0.000 2.019 108 A HA -0.106 4.214 4.320 0.000 0.000 0.219 108 A C 1.943 179.361 177.584 -0.277 0.000 1.164 108 A CA 1.061 53.021 52.037 -0.128 0.000 0.644 108 A CB -0.550 18.381 19.000 -0.115 0.000 0.805 108 A HN 0.210 nan 8.150 nan 0.000 0.449 109 F N -0.604 119.196 119.950 -0.251 0.000 2.293 109 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 109 F C 2.310 177.628 175.800 -0.805 0.000 1.089 109 F CA 0.948 58.625 58.000 -0.538 0.000 1.377 109 F CB -0.457 38.189 39.000 -0.590 0.000 1.051 109 F HN -0.001 nan 8.300 nan 0.000 0.511 110 V N 1.173 120.914 119.914 -0.288 0.000 2.252 110 V HA -0.320 3.800 4.120 0.000 0.000 0.255 110 V C -0.282 175.709 176.094 -0.172 0.000 1.071 110 V CA 2.356 64.535 62.300 -0.202 0.000 1.050 110 V CB -1.900 29.894 31.823 -0.047 0.000 0.654 110 V HN 0.208 nan 8.190 nan 0.000 0.448 111 P HA -0.115 nan 4.420 nan 0.000 0.219 111 P C 1.759 179.010 177.300 -0.082 0.000 1.146 111 P CA 1.287 64.336 63.100 -0.086 0.000 0.808 111 P CB -0.093 31.560 31.700 -0.080 0.000 0.779 112 L N -2.904 118.217 121.223 -0.170 0.000 2.291 112 L HA -0.031 4.309 4.340 0.000 0.000 0.214 112 L C 2.069 178.987 176.870 0.079 0.000 1.120 112 L CA 1.013 55.802 54.840 -0.086 0.000 0.799 112 L CB -0.657 41.324 42.059 -0.129 0.000 0.925 112 L HN -0.009 nan 8.230 nan 0.000 0.446 113 F N 0.234 120.182 119.950 -0.003 0.000 2.569 113 F HA 0.164 4.691 4.527 0.000 0.000 0.295 113 F C 1.515 177.291 175.800 -0.040 0.000 1.115 113 F CA -0.545 57.424 58.000 -0.051 0.000 1.450 113 F CB 0.104 39.038 39.000 -0.109 0.000 1.107 113 F HN -0.046 nan 8.300 nan 0.000 0.563 114 A N 2.273 125.179 122.820 0.143 0.000 2.310 114 A HA 0.232 4.552 4.320 0.000 0.000 0.300 114 A C -1.391 176.225 177.584 0.053 0.000 1.269 114 A CA -1.476 50.607 52.037 0.076 0.000 0.909 114 A CB -0.136 18.892 19.000 0.047 0.000 1.144 114 A HN -0.031 nan 8.150 nan 0.000 0.540 115 P HA -0.216 nan 4.420 nan 0.000 0.216 115 P C 1.066 178.380 177.300 0.023 0.000 1.153 115 P CA 1.927 65.046 63.100 0.033 0.000 0.858 115 P CB 0.162 31.877 31.700 0.024 0.000 0.789 116 A N -0.366 122.465 122.820 0.018 0.000 2.236 116 A HA 0.102 4.422 4.320 0.000 0.000 0.214 116 A C 0.678 178.268 177.584 0.010 0.000 1.287 116 A CA 0.329 52.373 52.037 0.013 0.000 0.909 116 A CB -1.368 17.638 19.000 0.010 0.000 0.839 116 A HN 0.160 nan 8.150 nan 0.000 0.486 117 T N 1.790 116.351 114.554 0.012 0.000 2.817 117 T HA 0.372 4.722 4.350 0.000 0.000 0.293 117 T C 0.849 175.551 174.700 0.004 0.000 0.964 117 T CA 0.227 62.330 62.100 0.005 0.000 1.085 117 T CB 1.011 69.880 68.868 0.002 0.000 0.921 117 T HN 0.601 nan 8.240 nan 0.000 0.502 118 S N 2.640 118.340 115.700 0.000 0.000 2.580 118 S HA 0.028 4.498 4.470 0.000 0.000 0.266 118 S C 0.799 175.399 174.600 -0.000 0.000 1.354 118 S CA -0.525 57.675 58.200 0.000 0.000 1.008 118 S CB 0.506 63.705 63.200 -0.002 0.000 0.898 118 S HN 0.630 nan 8.310 nan 0.000 0.555 119 D N 0.781 121.182 120.400 0.001 0.000 2.224 119 D HA -0.054 4.586 4.640 0.000 0.000 0.205 119 D C 1.725 178.024 176.300 -0.002 0.000 0.965 119 D CA 1.144 55.145 54.000 0.002 0.000 0.852 119 D CB -0.097 40.705 40.800 0.004 0.000 0.947 119 D HN 0.739 nan 8.370 nan 0.000 0.494 120 E N 0.893 121.090 120.200 -0.004 0.000 2.051 120 E HA -0.035 4.315 4.350 0.000 0.000 0.189 120 E C 2.166 178.759 176.600 -0.013 0.000 0.979 120 E CA 0.658 57.053 56.400 -0.007 0.000 0.803 120 E CB 0.021 29.717 29.700 -0.006 0.000 0.761 120 E HN 0.132 nan 8.360 nan 0.000 0.451 121 A N 1.779 124.591 122.820 -0.013 0.000 1.972 121 A HA -0.205 4.115 4.320 0.000 0.000 0.219 121 A C 1.948 179.515 177.584 -0.028 0.000 1.169 121 A CA 1.341 53.366 52.037 -0.020 0.000 0.635 121 A CB -0.241 18.749 19.000 -0.017 0.000 0.810 121 A HN 0.036 nan 8.150 nan 0.000 0.446 122 K N -0.505 119.883 120.400 -0.021 0.000 2.103 122 K HA 0.044 4.364 4.320 0.000 0.000 0.204 122 K C 2.330 178.913 176.600 -0.029 0.000 1.052 122 K CA 0.906 57.178 56.287 -0.025 0.000 0.945 122 K CB -0.251 32.245 32.500 -0.007 0.000 0.722 122 K HN 0.428 nan 8.250 nan 0.000 0.443 123 A N 1.643 124.451 122.820 -0.020 0.000 1.902 123 A HA -0.104 4.216 4.320 0.000 0.000 0.217 123 A C 2.375 179.941 177.584 -0.030 0.000 1.181 123 A CA 1.817 53.843 52.037 -0.018 0.000 0.623 123 A CB -0.625 18.369 19.000 -0.011 0.000 0.818 123 A HN 0.315 nan 8.150 nan 0.000 0.443 124 A N -0.162 122.639 122.820 -0.032 0.000 1.902 124 A HA 0.170 4.490 4.320 0.000 0.000 0.217 124 A C 2.490 180.039 177.584 -0.059 0.000 1.181 124 A CA 2.071 54.085 52.037 -0.039 0.000 0.623 124 A CB -0.964 18.017 19.000 -0.032 0.000 0.818 124 A HN 1.033 nan 8.150 nan 0.000 0.443 125 A N -0.232 122.545 122.820 -0.072 0.000 1.930 125 A HA 0.214 4.534 4.320 0.000 0.000 0.217 125 A C 2.476 179.972 177.584 -0.147 0.000 1.175 125 A CA 1.900 53.868 52.037 -0.114 0.000 0.627 125 A CB -0.923 17.999 19.000 -0.129 0.000 0.815 125 A HN 1.020 nan 8.150 nan 0.000 0.443 126 A N -0.253 122.504 122.820 -0.105 0.000 1.933 126 A HA -0.168 4.152 4.320 0.000 0.000 0.218 126 A C 2.019 179.559 177.584 -0.074 0.000 1.175 126 A CA 1.767 53.749 52.037 -0.091 0.000 0.628 126 A CB -0.493 18.486 19.000 -0.035 0.000 0.814 126 A HN 0.687 nan 8.150 nan 0.000 0.444 127 E N -0.410 119.755 120.200 -0.058 0.000 2.106 127 E HA -0.159 4.191 4.350 0.000 0.000 0.192 127 E C 2.153 178.707 176.600 -0.078 0.000 0.984 127 E CA 1.244 57.616 56.400 -0.047 0.000 0.806 127 E CB -0.173 29.504 29.700 -0.038 0.000 0.750 127 E HN 0.542 nan 8.360 nan 0.000 0.458 128 S N -0.496 115.142 115.700 -0.103 0.000 2.356 128 S HA -0.124 4.346 4.470 0.000 0.000 0.223 128 S C 2.030 176.552 174.600 -0.130 0.000 1.032 128 S CA 1.250 59.369 58.200 -0.134 0.000 1.005 128 S CB -0.252 62.893 63.200 -0.091 0.000 0.867 128 S HN 0.242 nan 8.310 nan 0.000 0.449 129 V N 2.117 121.932 119.914 -0.165 0.000 2.287 129 V HA -0.200 3.920 4.120 0.000 0.000 0.248 129 V C 2.514 178.584 176.094 -0.040 0.000 1.053 129 V CA 2.125 64.298 62.300 -0.211 0.000 1.027 129 V CB -0.663 30.825 31.823 -0.558 0.000 0.646 129 V HN 0.489 nan 8.190 nan 0.000 0.447 130 K N 0.065 120.441 120.400 -0.040 0.000 2.063 130 K HA -0.219 4.101 4.320 0.000 0.000 0.208 130 K C 2.171 178.773 176.600 0.002 0.000 1.048 130 K CA 1.688 57.994 56.287 0.033 0.000 0.928 130 K CB -0.447 32.112 32.500 0.099 0.000 0.713 130 K HN 0.547 nan 8.250 nan 0.000 0.442 131 N N 0.574 119.238 118.700 -0.059 0.000 2.069 131 N HA -0.215 4.525 4.740 0.000 0.000 0.191 131 N C 1.748 177.199 175.510 -0.100 0.000 1.031 131 N CA 1.278 54.264 53.050 -0.106 0.000 0.852 131 N CB 0.021 38.379 38.487 -0.216 0.000 1.018 131 N HN 0.319 nan 8.380 nan 0.000 0.423 132 H N 0.961 120.058 119.070 0.045 0.000 2.357 132 H HA -0.027 4.529 4.556 0.000 0.000 0.301 132 H C 2.383 177.645 175.328 -0.109 0.000 1.082 132 H CA 0.754 56.837 56.048 0.059 0.000 1.342 132 H CB -0.372 29.521 29.762 0.219 0.000 1.389 132 H HN 0.262 nan 8.280 nan 0.000 0.511 133 L N 0.161 121.354 121.223 -0.050 0.000 2.012 133 L HA -0.185 4.155 4.340 0.000 0.000 0.210 133 L C 2.873 179.500 176.870 -0.405 0.000 1.073 133 L CA 1.083 55.679 54.840 -0.407 0.000 0.748 133 L CB -0.517 41.032 42.059 -0.850 0.000 0.891 133 L HN 0.220 nan 8.230 nan 0.000 0.431 134 A N -0.168 122.557 122.820 -0.158 0.000 1.902 134 A HA -0.188 4.132 4.320 0.000 0.000 0.217 134 A C 2.505 180.107 177.584 0.030 0.000 1.181 134 A CA 1.831 53.928 52.037 0.100 0.000 0.623 134 A CB -0.707 18.394 19.000 0.169 0.000 0.818 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 A N -0.291 122.526 122.820 -0.006 0.000 1.873 135 A HA -0.003 4.317 4.320 0.000 0.000 0.215 135 A C 2.174 179.727 177.584 -0.053 0.000 1.186 135 A CA 1.430 53.459 52.037 -0.013 0.000 0.616 135 A CB -0.640 18.368 19.000 0.013 0.000 0.823 135 A HN 0.460 nan 8.150 nan 0.000 0.442 136 L N -0.573 120.583 121.223 -0.112 0.000 2.042 136 L HA -0.236 4.104 4.340 0.000 0.000 0.210 136 L C 2.401 179.176 176.870 -0.158 0.000 1.076 136 L CA 1.956 56.680 54.840 -0.194 0.000 0.749 136 L CB -0.620 41.207 42.059 -0.387 0.000 0.893 136 L HN 0.535 nan 8.230 nan 0.000 0.432 137 D N 0.057 120.395 120.400 -0.104 0.000 2.117 137 D HA -0.249 4.391 4.640 0.000 0.000 0.197 137 D C 2.238 178.537 176.300 -0.002 0.000 0.987 137 D CA 1.290 55.281 54.000 -0.015 0.000 0.829 137 D CB 0.108 40.995 40.800 0.144 0.000 0.961 137 D HN 0.089 nan 8.370 nan 0.000 0.460 138 K N 0.157 120.559 120.400 0.003 0.000 2.057 138 K HA -0.177 4.143 4.320 0.000 0.000 0.207 138 K C 2.064 178.652 176.600 -0.020 0.000 1.049 138 K CA 1.248 57.536 56.287 0.001 0.000 0.931 138 K CB -0.002 32.500 32.500 0.004 0.000 0.714 138 K HN 0.189 nan 8.250 nan 0.000 0.440 139 E N 0.480 120.659 120.200 -0.036 0.000 2.023 139 E HA -0.185 4.165 4.350 0.000 0.000 0.196 139 E C 1.926 178.500 176.600 -0.044 0.000 1.003 139 E CA 1.422 57.800 56.400 -0.038 0.000 0.809 139 E CB -0.066 29.622 29.700 -0.020 0.000 0.755 139 E HN 0.301 nan 8.360 nan 0.000 0.449 140 L N 0.346 121.519 121.223 -0.082 0.000 2.551 140 L HA -0.038 4.302 4.340 0.000 0.000 0.228 140 L C 2.267 179.107 176.870 -0.050 0.000 1.153 140 L CA 0.142 54.914 54.840 -0.113 0.000 0.851 140 L CB -0.223 41.651 42.059 -0.307 0.000 0.959 140 L HN 0.145 nan 8.230 nan 0.000 0.451 141 A N 0.164 122.968 122.820 -0.026 0.000 1.969 141 A HA -0.029 4.291 4.320 0.000 0.000 0.218 141 A C 1.919 179.502 177.584 -0.002 0.000 1.169 141 A CA 1.526 53.563 52.037 -0.000 0.000 0.635 141 A CB -0.488 18.517 19.000 0.008 0.000 0.810 141 A HN 0.407 nan 8.150 nan 0.000 0.445 142 G N -1.198 107.596 108.800 -0.011 0.000 4.044 142 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 142 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 142 G C 0.062 174.953 174.900 -0.014 0.000 1.101 142 G CA -0.219 44.875 45.100 -0.009 0.000 0.884 142 G HN 0.358 nan 8.290 nan 0.000 0.538 143 R N -0.379 120.110 120.500 -0.019 0.000 2.604 143 R HA 0.219 4.559 4.340 0.000 0.000 0.261 143 R C -0.572 175.703 176.300 -0.041 0.000 1.080 143 R CA -0.564 55.521 56.100 -0.024 0.000 0.917 143 R CB 1.137 31.426 30.300 -0.017 0.000 1.252 143 R HN -0.009 nan 8.270 nan 0.000 0.456 144 D N 0.981 121.315 120.400 -0.111 0.000 2.162 144 D HA -0.000 4.640 4.640 0.000 0.000 0.203 144 D C 0.007 176.143 176.300 -0.274 0.000 0.967 144 D CA 1.342 55.187 54.000 -0.258 0.000 0.840 144 D CB 0.227 40.713 40.800 -0.523 0.000 0.972 144 D HN 0.376 nan 8.370 nan 0.000 0.482 145 H N -1.201 117.990 119.070 0.202 0.000 2.679 145 H HA 0.074 4.630 4.556 0.000 0.000 0.367 145 H C 0.300 175.742 175.328 0.190 0.000 1.162 145 H CA -0.701 55.502 56.048 0.260 0.000 1.181 145 H CB 1.335 31.211 29.762 0.190 0.000 1.693 145 H HN -0.131 nan 8.280 nan 0.000 0.538 146 Y N 1.526 121.933 120.300 0.178 0.000 2.242 146 Y HA 0.116 4.666 4.550 0.000 0.000 0.291 146 Y C 0.501 176.413 175.900 0.020 0.000 1.137 146 Y CA 0.902 59.010 58.100 0.013 0.000 1.181 146 Y CB 0.225 38.682 38.460 -0.004 0.000 0.989 146 Y HN 0.681 nan 8.280 nan 0.000 0.527 147 A N -0.435 122.396 122.820 0.017 0.000 2.355 147 A HA 0.626 4.946 4.320 0.000 0.000 0.317 147 A C 0.650 178.232 177.584 -0.003 0.000 1.094 147 A CA -0.206 51.777 52.037 -0.090 0.000 0.764 147 A CB 0.378 19.337 19.000 -0.069 0.000 1.230 147 A HN 0.889 nan 8.150 nan 0.000 0.448 148 G N 1.438 110.224 108.800 -0.023 0.000 2.578 148 G HA2 -0.282 3.679 3.960 0.000 0.000 0.275 148 G HA3 -0.282 3.679 3.960 0.000 0.000 0.275 148 G C 0.395 175.338 174.900 0.071 0.000 1.271 148 G CA 0.381 45.487 45.100 0.011 0.000 0.941 148 G HN 1.209 nan 8.290 nan 0.000 0.564 149 N N 1.457 120.208 118.700 0.084 0.000 2.416 149 N HA 0.538 5.278 4.740 0.000 0.000 0.267 149 N C 0.021 175.646 175.510 0.192 0.000 1.294 149 N CA 0.936 54.090 53.050 0.174 0.000 0.891 149 N CB 0.248 38.801 38.487 0.110 0.000 1.238 149 N HN 1.299 nan 8.380 nan 0.000 0.508 150 A N 0.052 122.857 122.820 -0.025 0.000 2.594 150 A HA 0.410 4.730 4.320 0.000 0.000 0.295 150 A C -1.233 175.974 177.584 -0.629 0.000 1.071 150 A CA -0.722 51.087 52.037 -0.380 0.000 0.685 150 A CB 0.627 19.554 19.000 -0.121 0.000 1.285 150 A HN 0.193 nan 8.150 nan 0.000 0.405 151 F N 2.494 121.924 119.950 -0.867 0.000 2.602 151 F HA 0.401 4.928 4.527 0.000 0.000 0.385 151 F C 0.906 176.606 175.800 -0.167 0.000 1.063 151 F CA 1.758 59.514 58.000 -0.407 0.000 1.233 151 F CB 0.526 39.396 39.000 -0.216 0.000 1.067 151 F HN 0.807 nan 8.300 nan 0.000 0.564 152 S N 3.774 119.132 115.700 -0.570 0.000 2.806 152 S HA 0.428 4.898 4.470 0.000 0.000 0.306 152 S C 0.621 174.963 174.600 -0.429 0.000 1.167 152 S CA -0.315 57.673 58.200 -0.354 0.000 0.847 152 S CB 0.937 64.044 63.200 -0.155 0.000 1.216 152 S HN 0.839 nan 8.310 nan 0.000 0.532 153 V N -0.997 118.801 119.914 -0.193 0.000 2.594 153 V HA 0.060 4.180 4.120 0.000 0.000 0.253 153 V C 2.621 178.705 176.094 -0.018 0.000 1.069 153 V CA 1.840 64.070 62.300 -0.116 0.000 1.082 153 V CB -2.119 29.666 31.823 -0.064 0.000 0.680 153 V HN 1.025 nan 8.190 nan 0.000 0.469 154 A N 0.757 123.597 122.820 0.032 0.000 1.902 154 A HA -0.230 4.090 4.320 0.000 0.000 0.217 154 A C 2.037 179.732 177.584 0.185 0.000 1.181 154 A CA 2.034 54.194 52.037 0.206 0.000 0.623 154 A CB -0.745 18.400 19.000 0.242 0.000 0.818 154 A HN 0.595 nan 8.150 nan 0.000 0.443 155 D N 0.030 120.438 120.400 0.014 0.000 2.117 155 D HA -0.120 4.520 4.640 0.000 0.000 0.197 155 D C 1.954 178.268 176.300 0.025 0.000 0.987 155 D CA 1.386 55.408 54.000 0.036 0.000 0.829 155 D CB -0.301 40.337 40.800 -0.270 0.000 0.961 155 D HN 0.535 nan 8.370 nan 0.000 0.460 156 I N 0.420 120.922 120.570 -0.114 0.000 2.179 156 I HA -0.304 3.866 4.170 0.000 0.000 0.242 156 I C 2.504 178.749 176.117 0.215 0.000 1.088 156 I CA 0.937 62.277 61.300 0.067 0.000 1.357 156 I CB -0.342 37.670 38.000 0.020 0.000 1.051 156 I HN -0.013 nan 8.210 nan 0.000 0.409 157 Y N 1.451 121.764 120.300 0.022 0.000 2.128 157 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 157 Y C 2.359 178.247 175.900 -0.019 0.000 1.154 157 Y CA 1.502 59.610 58.100 0.013 0.000 1.149 157 Y CB -0.677 37.805 38.460 0.037 0.000 0.976 157 Y HN 0.088 nan 8.280 nan 0.000 0.505 158 L N -0.349 120.908 121.223 0.057 0.000 2.056 158 L HA -0.191 4.149 4.340 0.000 0.000 0.207 158 L C 2.319 179.185 176.870 -0.006 0.000 1.078 158 L CA 2.027 56.819 54.840 -0.080 0.000 0.749 158 L CB -1.606 40.371 42.059 -0.136 0.000 0.901 158 L HN 0.344 nan 8.230 nan 0.000 0.433 159 Y N -0.495 119.816 120.300 0.019 0.000 2.114 159 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 159 Y C 2.308 178.154 175.900 -0.089 0.000 1.165 159 Y CA 2.394 60.491 58.100 -0.005 0.000 1.148 159 Y CB -0.714 37.736 38.460 -0.016 0.000 0.972 159 Y HN 0.029 nan 8.280 nan 0.000 0.504 160 V N 0.928 120.729 119.914 -0.189 0.000 2.287 160 V HA -0.394 3.727 4.120 0.000 0.000 0.248 160 V C 2.408 178.016 176.094 -0.811 0.000 1.053 160 V CA 2.492 64.574 62.300 -0.363 0.000 1.027 160 V CB -0.662 31.102 31.823 -0.099 0.000 0.646 160 V HN 0.521 nan 8.190 nan 0.000 0.447 161 M N -0.948 118.056 119.600 -0.992 0.000 2.374 161 M HA -0.074 4.406 4.480 0.000 0.000 0.264 161 M C 1.990 177.770 176.300 -0.866 0.000 1.067 161 M CA 1.475 55.773 55.300 -1.671 0.000 1.103 161 M CB -0.384 31.466 32.600 -1.249 0.000 1.402 161 M HN 0.283 nan 8.290 nan 0.000 0.444 162 L N -0.350 120.631 121.223 -0.403 0.000 2.456 162 L HA -0.050 4.290 4.340 0.000 0.000 0.224 162 L C 2.166 178.962 176.870 -0.124 0.000 1.148 162 L CA 0.547 55.312 54.840 -0.125 0.000 0.825 162 L CB -0.727 41.303 42.059 -0.049 0.000 0.937 162 L HN 0.373 nan 8.230 nan 0.000 0.450 163 G N -1.945 106.699 108.800 -0.260 0.000 3.042 163 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 163 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 163 G C 0.820 175.904 174.900 0.307 0.000 1.166 163 G CA -0.313 44.775 45.100 -0.020 0.000 0.767 163 G HN 0.239 nan 8.290 nan 0.000 0.546 164 W N 1.373 122.655 121.300 -0.031 0.000 2.525 164 W HA 0.171 4.831 4.660 0.001 0.000 0.288 164 W C -0.346 176.336 176.519 0.273 0.000 1.200 164 W CA 0.397 57.760 57.345 0.029 0.000 1.349 164 W CB -1.673 27.504 29.460 -0.472 0.000 1.102 164 W HN 0.139 nan 8.180 nan 0.000 0.558 165 P HA -0.247 nan 4.420 nan 0.000 0.218 165 P C 1.517 179.001 177.300 0.306 0.000 1.154 165 P CA 3.186 66.579 63.100 0.489 0.000 0.872 165 P CB -0.336 31.606 31.700 0.403 0.000 0.790 166 A N -1.334 121.604 122.820 0.197 0.000 2.024 166 A HA -0.194 4.126 4.320 0.000 0.000 0.220 166 A C 1.946 179.476 177.584 -0.090 0.000 1.164 166 A CA 1.348 53.388 52.037 0.005 0.000 0.643 166 A CB -1.745 17.177 19.000 -0.131 0.000 0.806 166 A HN 0.215 nan 8.150 nan 0.000 0.451 167 Y N -0.918 119.478 120.300 0.160 0.000 2.511 167 Y HA 0.139 4.689 4.550 0.000 0.000 0.279 167 Y C 1.491 177.484 175.900 0.154 0.000 1.157 167 Y CA 0.835 59.008 58.100 0.121 0.000 1.300 167 Y CB 0.536 39.038 38.460 0.069 0.000 1.052 167 Y HN 0.231 nan 8.280 nan 0.000 0.529 168 V N -3.878 116.221 119.914 0.308 0.000 2.915 168 V HA 0.634 4.755 4.120 0.000 0.000 0.364 168 V C 1.088 177.278 176.094 0.160 0.000 1.354 168 V CA 0.052 62.503 62.300 0.252 0.000 1.213 168 V CB 0.086 32.097 31.823 0.312 0.000 1.268 168 V HN 0.309 nan 8.190 nan 0.000 0.557 169 G N 1.295 110.170 108.800 0.124 0.000 2.148 169 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 169 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 169 G C -0.087 174.869 174.900 0.092 0.000 0.981 169 G CA 0.550 45.702 45.100 0.086 0.000 0.670 169 G HN 0.686 nan 8.290 nan 0.000 0.528 170 I N 1.157 121.805 120.570 0.130 0.000 2.355 170 I HA 0.238 4.408 4.170 0.000 0.000 0.288 170 I C -0.308 175.906 176.117 0.162 0.000 0.999 170 I CA -0.856 60.537 61.300 0.155 0.000 1.163 170 I CB 1.427 39.546 38.000 0.199 0.000 1.316 170 I HN -0.030 nan 8.210 nan 0.000 0.454 171 D N 7.328 127.803 120.400 0.124 0.000 2.346 171 D HA 0.064 4.704 4.640 0.000 0.000 0.260 171 D C 0.916 177.298 176.300 0.138 0.000 1.252 171 D CA -0.071 53.983 54.000 0.091 0.000 0.895 171 D CB 1.047 41.866 40.800 0.032 0.000 1.097 171 D HN 0.387 nan 8.370 nan 0.000 0.489 172 M N 3.087 122.786 119.600 0.166 0.000 2.557 172 M HA -0.050 4.430 4.480 0.000 0.000 0.259 172 M C 1.861 178.244 176.300 0.138 0.000 1.086 172 M CA 0.316 55.765 55.300 0.248 0.000 1.096 172 M CB -0.936 31.789 32.600 0.209 0.000 1.424 172 M HN 0.491 nan 8.290 nan 0.000 0.488 173 A N 0.228 123.071 122.820 0.038 0.000 2.024 173 A HA -0.004 4.316 4.320 0.000 0.000 0.220 173 A C 2.324 179.848 177.584 -0.100 0.000 1.164 173 A CA 1.710 53.741 52.037 -0.010 0.000 0.643 173 A CB -0.604 18.386 19.000 -0.017 0.000 0.806 173 A HN 0.476 nan 8.150 nan 0.000 0.451 174 A N -1.667 120.997 122.820 -0.259 0.000 2.121 174 A HA 0.121 4.441 4.320 0.000 0.000 0.218 174 A C 0.511 177.684 177.584 -0.685 0.000 1.154 174 A CA 0.550 52.265 52.037 -0.537 0.000 0.679 174 A CB -0.445 18.077 19.000 -0.798 0.000 0.795 174 A HN 0.563 nan 8.150 nan 0.000 0.458 175 Y N -1.212 119.111 120.300 0.039 0.000 2.915 175 Y HA 0.332 4.882 4.550 0.000 0.000 0.350 175 Y C -1.957 173.968 175.900 0.040 0.000 1.061 175 Y CA -2.451 55.670 58.100 0.036 0.000 1.179 175 Y CB 0.574 39.060 38.460 0.044 0.000 1.180 175 Y HN 0.133 nan 8.280 nan 0.000 0.605 176 P HA -0.300 nan 4.420 nan 0.000 0.216 176 P C 1.554 178.915 177.300 0.101 0.000 1.157 176 P CA 2.453 65.601 63.100 0.079 0.000 0.880 176 P CB 0.413 32.138 31.700 0.042 0.000 0.791 177 A N -0.893 121.987 122.820 0.100 0.000 1.898 177 A HA -0.139 4.181 4.320 0.000 0.000 0.216 177 A C 2.224 179.886 177.584 0.130 0.000 1.181 177 A CA 1.328 53.420 52.037 0.091 0.000 0.620 177 A CB -1.570 17.459 19.000 0.050 0.000 0.819 177 A HN 0.104 nan 8.150 nan 0.000 0.442 178 L N -0.757 120.547 121.223 0.134 0.000 2.093 178 L HA -0.114 4.226 4.340 0.000 0.000 0.208 178 L C 2.824 179.837 176.870 0.238 0.000 1.085 178 L CA 1.066 56.006 54.840 0.165 0.000 0.755 178 L CB -0.953 41.178 42.059 0.119 0.000 0.904 178 L HN 0.496 nan 8.230 nan 0.000 0.435 179 G N -0.141 108.774 108.800 0.191 0.000 2.421 179 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 179 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 179 G C 1.781 176.775 174.900 0.156 0.000 1.171 179 G CA 0.861 46.058 45.100 0.163 0.000 0.775 179 G HN 0.460 nan 8.290 nan 0.000 0.543 180 A N -0.122 122.787 122.820 0.149 0.000 1.898 180 A HA 0.012 4.332 4.320 0.000 0.000 0.216 180 A C 2.184 179.866 177.584 0.164 0.000 1.181 180 A CA 1.696 53.810 52.037 0.128 0.000 0.620 180 A CB -0.704 18.359 19.000 0.106 0.000 0.819 180 A HN 0.481 nan 8.150 nan 0.000 0.442 181 Y N 0.823 121.168 120.300 0.075 0.000 2.070 181 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 181 Y C 2.660 178.645 175.900 0.142 0.000 1.148 181 Y CA 1.762 59.916 58.100 0.090 0.000 1.125 181 Y CB -0.732 37.774 38.460 0.077 0.000 0.975 181 Y HN 0.290 nan 8.280 nan 0.000 0.492 182 A N 0.228 123.150 122.820 0.169 0.000 1.902 182 A HA -0.083 4.237 4.320 0.000 0.000 0.217 182 A C 2.506 180.191 177.584 0.168 0.000 1.181 182 A CA 1.694 53.855 52.037 0.207 0.000 0.623 182 A CB -1.788 17.380 19.000 0.280 0.000 0.818 182 A HN 0.653 nan 8.150 nan 0.000 0.443 183 G N -0.050 108.825 108.800 0.126 0.000 2.469 183 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 183 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 183 G C 1.669 176.576 174.900 0.011 0.000 1.150 183 G CA 1.253 46.403 45.100 0.082 0.000 0.763 183 G HN 0.616 nan 8.290 nan 0.000 0.561 184 K N -0.141 120.245 120.400 -0.025 0.000 2.057 184 K HA 0.105 4.425 4.320 0.000 0.000 0.206 184 K C 2.429 178.938 176.600 -0.151 0.000 1.050 184 K CA 0.869 57.114 56.287 -0.071 0.000 0.935 184 K CB -0.191 32.276 32.500 -0.055 0.000 0.715 184 K HN 0.328 nan 8.250 nan 0.000 0.439 185 I N 1.202 121.639 120.570 -0.221 0.000 2.394 185 I HA -0.211 3.959 4.170 0.000 0.000 0.251 185 I C 2.437 178.261 176.117 -0.489 0.000 1.136 185 I CA 0.712 61.791 61.300 -0.368 0.000 1.425 185 I CB -0.332 37.390 38.000 -0.464 0.000 1.079 185 I HN 0.128 nan 8.210 nan 0.000 0.425 186 A N 0.322 122.934 122.820 -0.346 0.000 2.019 186 A HA -0.232 4.088 4.320 0.000 0.000 0.219 186 A C 2.183 179.693 177.584 -0.124 0.000 1.164 186 A CA 1.402 53.331 52.037 -0.180 0.000 0.644 186 A CB -0.480 18.588 19.000 0.114 0.000 0.805 186 A HN 0.509 nan 8.150 nan 0.000 0.449 187 Q N -0.316 119.410 119.800 -0.123 0.000 2.378 187 Q HA 0.015 4.355 4.340 0.000 0.000 0.205 187 Q C 0.177 176.104 176.000 -0.122 0.000 0.954 187 Q CA 0.011 55.757 55.803 -0.095 0.000 0.901 187 Q CB 0.031 28.724 28.738 -0.076 0.000 0.981 187 Q HN 0.566 nan 8.270 nan 0.000 0.483 188 R N 2.251 122.642 120.500 -0.182 0.000 2.522 188 R HA -0.013 4.327 4.340 0.000 0.000 0.284 188 R C -1.501 174.721 176.300 -0.130 0.000 1.032 188 R CA -0.893 55.093 56.100 -0.190 0.000 1.049 188 R CB 0.048 30.182 30.300 -0.276 0.000 0.956 188 R HN 0.056 nan 8.270 nan 0.000 0.422 189 P HA -0.261 nan 4.420 nan 0.000 0.216 189 P C 0.885 178.150 177.300 -0.058 0.000 1.150 189 P CA 1.693 64.752 63.100 -0.067 0.000 0.843 189 P CB 0.134 31.801 31.700 -0.055 0.000 0.787 190 A N -0.196 122.586 122.820 -0.064 0.000 1.972 190 A HA -0.110 4.210 4.320 0.000 0.000 0.219 190 A C 2.499 180.049 177.584 -0.057 0.000 1.169 190 A CA 1.772 53.783 52.037 -0.042 0.000 0.635 190 A CB -1.557 17.427 19.000 -0.026 0.000 0.810 190 A HN 0.092 nan 8.150 nan 0.000 0.446 191 V N -0.230 119.637 119.914 -0.079 0.000 2.244 191 V HA -0.156 3.964 4.120 0.000 0.000 0.244 191 V C 2.870 178.940 176.094 -0.040 0.000 1.042 191 V CA 2.030 64.288 62.300 -0.071 0.000 1.006 191 V CB -1.520 30.214 31.823 -0.149 0.000 0.641 191 V HN 0.579 nan 8.190 nan 0.000 0.446 192 G N -0.528 108.250 108.800 -0.037 0.000 2.442 192 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 192 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 192 G C 1.741 176.625 174.900 -0.026 0.000 1.141 192 G CA 1.144 46.234 45.100 -0.017 0.000 0.763 192 G HN 0.618 nan 8.290 nan 0.000 0.554 193 A N 1.132 123.929 122.820 -0.037 0.000 1.902 193 A HA 0.289 4.609 4.320 0.000 0.000 0.217 193 A C 2.821 180.361 177.584 -0.074 0.000 1.181 193 A CA 2.219 54.236 52.037 -0.035 0.000 0.623 193 A CB -0.767 18.222 19.000 -0.019 0.000 0.818 193 A HN 0.759 nan 8.150 nan 0.000 0.443 194 A N -0.241 122.488 122.820 -0.151 0.000 1.898 194 A HA -0.008 4.312 4.320 0.000 0.000 0.216 194 A C 2.176 179.629 177.584 -0.218 0.000 1.181 194 A CA 1.417 53.219 52.037 -0.391 0.000 0.620 194 A CB -0.607 18.113 19.000 -0.467 0.000 0.819 194 A HN 0.465 nan 8.150 nan 0.000 0.442 195 L N -0.712 120.462 121.223 -0.082 0.000 2.012 195 L HA -0.239 4.101 4.340 0.000 0.000 0.210 195 L C 2.636 179.508 176.870 0.004 0.000 1.073 195 L CA 1.957 56.791 54.840 -0.009 0.000 0.748 195 L CB -0.486 41.590 42.059 0.028 0.000 0.891 195 L HN 0.368 nan 8.230 nan 0.000 0.431 196 K N -0.004 120.395 120.400 -0.002 0.000 2.057 196 K HA -0.111 4.209 4.320 0.000 0.000 0.206 196 K C 2.223 178.835 176.600 0.020 0.000 1.050 196 K CA 1.281 57.573 56.287 0.009 0.000 0.935 196 K CB -0.310 32.192 32.500 0.004 0.000 0.715 196 K HN 0.262 nan 8.250 nan 0.000 0.439 197 A N 1.737 124.572 122.820 0.026 0.000 2.024 197 A HA -0.207 4.114 4.320 0.000 0.000 0.220 197 A C 1.611 179.260 177.584 0.109 0.000 1.164 197 A CA 1.523 53.604 52.037 0.074 0.000 0.643 197 A CB -0.310 18.772 19.000 0.137 0.000 0.806 197 A HN 0.312 nan 8.150 nan 0.000 0.451 198 E N -1.572 118.696 120.200 0.114 0.000 2.489 198 E HA 0.244 4.594 4.350 0.000 0.000 0.193 198 E C 1.014 177.642 176.600 0.047 0.000 1.057 198 E CA 0.251 56.716 56.400 0.108 0.000 0.866 198 E CB -0.096 29.684 29.700 0.133 0.000 0.916 198 E HN 0.746 nan 8.360 nan 0.000 0.500 199 G N 1.780 110.599 108.800 0.033 0.000 2.147 199 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 199 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 199 G C 0.129 175.037 174.900 0.014 0.000 1.005 199 G CA 0.041 45.151 45.100 0.017 0.000 0.713 199 G HN 0.150 nan 8.290 nan 0.000 0.515 200 L N -0.260 120.976 121.223 0.021 0.000 2.379 200 L HA 0.797 5.138 4.340 0.000 0.000 0.269 200 L C 0.701 177.588 176.870 0.028 0.000 1.084 200 L CA -0.081 54.772 54.840 0.022 0.000 0.802 200 L CB 1.587 43.663 42.059 0.028 0.000 1.175 200 L HN 0.469 nan 8.230 nan 0.000 0.448 201 A N 0.000 122.841 122.820 0.035 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.061 52.037 0.040 0.000 0.836 201 A CB 0.000 19.018 19.000 0.030 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486