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 3nkc_1_B DATA FIRST_RESID -2 DATA SEQUENCE ASHMFRKLAA ECFGTFWLVF GGCGSAVLAA GFPELGIGFA GVALAWGLTV DATA SEQUENCE LTMAFAVGHI SGGHFNPAVT IGLWAGGRFP AKEVVGYVIA QVVGGIVAAA DATA SEQUENCE LLYLIASGKT GFDAAASGFA SNGYGEHSPG GYSMLSALVV ELVLSAGFLL DATA SEQUENCE VIHGATDKFA PAGFAPIAIG LALTLIGLIS IPVTNFSVNP ARSTAVAIFQ DATA SEQUENCE GGWALEQLWF FWVVPIVGGI IGGLIYRTLL EKR 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.586 177.584 0.004 0.000 1.274 -2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 -2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 -1 S N -1.504 114.192 115.700 -0.008 0.000 3.056 -1 S HA 0.257 4.727 4.470 0.001 0.000 0.255 -1 S C 0.604 175.186 174.600 -0.031 0.000 1.079 -1 S CA 0.033 58.236 58.200 0.005 0.000 0.810 -1 S CB -0.556 62.663 63.200 0.033 0.000 0.810 -1 S HN 0.600 nan 8.310 nan 0.000 0.477 0 H N 1.493 120.440 119.070 -0.205 0.000 3.212 0 H HA -0.033 4.523 4.556 0.000 0.000 0.292 0 H C 1.117 176.167 175.328 -0.464 0.000 0.922 0 H CA 0.878 56.719 56.048 -0.344 0.000 1.389 0 H CB 0.440 29.901 29.762 -0.502 0.000 1.321 0 H HN 0.272 nan 8.280 nan 0.000 0.563 1 M N 5.803 125.204 119.600 -0.332 0.000 2.296 1 M HA -0.152 4.328 4.480 0.001 0.000 0.265 1 M C 1.656 177.895 176.300 -0.102 0.000 1.064 1 M CA 1.445 56.650 55.300 -0.159 0.000 1.109 1 M CB -0.445 32.107 32.600 -0.079 0.000 1.396 1 M HN 0.608 nan 8.290 nan 0.000 0.430 2 F N -0.651 119.325 119.950 0.042 0.000 2.154 2 F HA -0.111 4.416 4.527 0.000 0.000 0.301 2 F C 1.890 177.711 175.800 0.036 0.000 1.087 2 F CA 1.397 59.420 58.000 0.039 0.000 1.274 2 F CB -1.347 37.684 39.000 0.052 0.000 1.009 2 F HN 0.083 nan 8.300 nan 0.000 0.485 3 R N 0.920 121.383 120.500 -0.061 0.000 2.062 3 R HA -0.024 4.317 4.340 0.001 0.000 0.229 3 R C 2.267 178.568 176.300 0.002 0.000 1.128 3 R CA 1.336 57.461 56.100 0.041 0.000 0.960 3 R CB -0.385 29.862 30.300 -0.089 0.000 0.855 3 R HN 0.274 nan 8.270 nan 0.000 0.432 4 K N 0.726 121.087 120.400 -0.065 0.000 2.059 4 K HA -0.200 4.120 4.320 0.001 0.000 0.212 4 K C 2.113 178.591 176.600 -0.204 0.000 1.050 4 K CA 1.514 57.739 56.287 -0.104 0.000 0.927 4 K CB -0.321 32.156 32.500 -0.038 0.000 0.714 4 K HN 0.166 nan 8.250 nan 0.000 0.447 5 L N 0.354 121.491 121.223 -0.144 0.000 1.989 5 L HA -0.225 4.115 4.340 0.001 0.000 0.211 5 L C 2.703 179.528 176.870 -0.075 0.000 1.071 5 L CA 1.397 56.150 54.840 -0.145 0.000 0.749 5 L CB -0.882 41.160 42.059 -0.028 0.000 0.890 5 L HN 0.270 nan 8.230 nan 0.000 0.431 6 A N 0.243 123.074 122.820 0.018 0.000 1.884 6 A HA -0.285 4.035 4.320 0.001 0.000 0.219 6 A C 2.539 180.218 177.584 0.159 0.000 1.197 6 A CA 2.319 54.398 52.037 0.069 0.000 0.637 6 A CB -0.849 18.282 19.000 0.218 0.000 0.827 6 A HN 0.463 nan 8.150 nan 0.000 0.450 7 A N -0.791 122.114 122.820 0.142 0.000 1.865 7 A HA -0.187 4.134 4.320 0.001 0.000 0.217 7 A C 1.954 179.671 177.584 0.221 0.000 1.191 7 A CA 1.782 53.927 52.037 0.180 0.000 0.623 7 A CB -0.534 18.512 19.000 0.077 0.000 0.826 7 A HN 0.493 nan 8.150 nan 0.000 0.444 8 E N -0.749 119.485 120.200 0.057 0.000 2.204 8 E HA -0.167 4.184 4.350 0.001 0.000 0.195 8 E C 2.099 178.791 176.600 0.153 0.000 0.990 8 E CA 1.035 57.491 56.400 0.093 0.000 0.821 8 E CB -0.653 28.861 29.700 -0.310 0.000 0.750 8 E HN 0.652 nan 8.360 nan 0.000 0.477 9 C N -0.350 118.970 119.300 0.033 0.000 2.489 9 C HA -0.069 4.392 4.460 0.001 0.000 0.279 9 C C 2.558 177.541 174.990 -0.013 0.000 1.266 9 C CA 0.239 59.233 59.018 -0.039 0.000 1.707 9 C CB -1.310 26.297 27.740 -0.222 0.000 2.059 9 C HN 0.340 nan 8.230 nan 0.000 0.481 10 F N 1.344 121.347 119.950 0.088 0.000 2.102 10 F HA 0.026 4.554 4.527 0.001 0.000 0.298 10 F C 2.594 178.490 175.800 0.161 0.000 1.105 10 F CA 1.663 59.718 58.000 0.090 0.000 1.239 10 F CB -0.934 38.064 39.000 -0.003 0.000 0.991 10 F HN 0.379 nan 8.300 nan 0.000 0.474 11 G N -0.549 108.387 108.800 0.227 0.000 2.476 11 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 11 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 11 G C 1.641 176.477 174.900 -0.107 0.000 1.164 11 G CA 1.685 46.647 45.100 -0.231 0.000 0.768 11 G HN 0.304 nan 8.290 nan 0.000 0.560 12 T N 0.727 115.397 114.554 0.194 0.000 2.821 12 T HA -0.085 4.265 4.350 0.001 0.000 0.267 12 T C 1.921 176.776 174.700 0.258 0.000 1.046 12 T CA 1.079 63.329 62.100 0.251 0.000 1.139 12 T CB -0.283 68.756 68.868 0.285 0.000 0.871 12 T HN 0.310 nan 8.240 nan 0.000 0.454 13 F N 1.071 121.117 119.950 0.160 0.000 2.095 13 F HA -0.143 4.384 4.527 0.001 0.000 0.298 13 F C 2.280 178.223 175.800 0.238 0.000 1.104 13 F CA 1.297 59.408 58.000 0.184 0.000 1.232 13 F CB -0.453 38.643 39.000 0.159 0.000 0.987 13 F HN 0.258 nan 8.300 nan 0.000 0.475 14 W N 1.356 122.721 121.300 0.110 0.000 2.350 14 W HA -0.268 4.392 4.660 0.000 0.000 0.289 14 W C 2.132 178.588 176.519 -0.106 0.000 1.215 14 W CA 1.720 59.038 57.345 -0.046 0.000 1.236 14 W CB -0.444 29.033 29.460 0.029 0.000 1.130 14 W HN 0.308 nan 8.180 nan 0.000 0.541 15 L N 0.338 121.567 121.223 0.011 0.000 2.044 15 L HA -0.197 4.143 4.340 0.001 0.000 0.205 15 L C 2.247 179.056 176.870 -0.102 0.000 1.075 15 L CA 1.457 56.288 54.840 -0.015 0.000 0.747 15 L CB -0.856 41.312 42.059 0.182 0.000 0.903 15 L HN -0.240 nan 8.230 nan 0.000 0.435 16 V N -0.534 119.355 119.914 -0.041 0.000 2.548 16 V HA -0.265 3.855 4.120 0.001 0.000 0.249 16 V C 2.164 178.081 176.094 -0.295 0.000 1.055 16 V CA 1.850 64.104 62.300 -0.077 0.000 1.065 16 V CB -0.668 31.183 31.823 0.047 0.000 0.681 16 V HN 0.460 nan 8.190 nan 0.000 0.462 17 F N 1.573 121.165 119.950 -0.597 0.000 2.113 17 F HA -0.007 4.520 4.527 0.001 0.000 0.297 17 F C 2.220 177.620 175.800 -0.666 0.000 1.103 17 F CA 1.802 59.391 58.000 -0.684 0.000 1.248 17 F CB -0.490 37.945 39.000 -0.940 0.000 0.999 17 F HN 0.163 nan 8.300 nan 0.000 0.475 18 G N -0.846 107.563 108.800 -0.652 0.000 2.404 18 G HA2 -0.109 3.851 3.960 0.001 0.000 0.214 18 G HA3 -0.109 3.851 3.960 0.001 0.000 0.214 18 G C 1.848 176.244 174.900 -0.841 0.000 1.189 18 G CA 0.572 45.218 45.100 -0.755 0.000 0.789 18 G HN 0.537 nan 8.290 nan 0.000 0.533 19 G N -0.265 107.874 108.800 -1.102 0.000 2.421 19 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 19 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 19 G C 1.688 175.601 174.900 -1.644 0.000 1.143 19 G CA 1.301 45.163 45.100 -2.062 0.000 0.784 19 G HN 0.458 nan 8.290 nan 0.000 0.541 20 C N 0.575 119.280 119.300 -0.992 0.000 2.533 20 C HA 0.274 4.734 4.460 0.001 0.000 0.272 20 C C 3.076 177.717 174.990 -0.581 0.000 1.371 20 C CA 0.072 58.755 59.018 -0.559 0.000 1.758 20 C CB -0.582 26.943 27.740 -0.358 0.000 1.972 20 C HN 0.480 nan 8.230 nan 0.000 0.522 21 G N 1.712 110.102 108.800 -0.683 0.000 2.404 21 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 21 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 21 G C 1.773 176.380 174.900 -0.488 0.000 1.174 21 G CA 1.419 46.122 45.100 -0.663 0.000 0.780 21 G HN 0.611 nan 8.290 nan 0.000 0.537 22 S N 1.785 117.188 115.700 -0.494 0.000 2.359 22 S HA -0.072 4.398 4.470 0.001 0.000 0.223 22 S C 2.644 177.090 174.600 -0.257 0.000 1.039 22 S CA 1.844 59.823 58.200 -0.368 0.000 1.042 22 S CB -0.846 62.097 63.200 -0.429 0.000 0.915 22 S HN 0.669 nan 8.310 nan 0.000 0.439 23 A N 1.749 124.408 122.820 -0.267 0.000 1.849 23 A HA -0.041 4.280 4.320 0.001 0.000 0.217 23 A C 2.518 180.048 177.584 -0.090 0.000 1.202 23 A CA 2.038 54.010 52.037 -0.107 0.000 0.629 23 A CB -1.389 17.576 19.000 -0.058 0.000 0.834 23 A HN 0.453 nan 8.150 nan 0.000 0.447 24 V N -0.438 119.374 119.914 -0.171 0.000 2.407 24 V HA -0.209 3.911 4.120 0.001 0.000 0.248 24 V C 2.440 178.486 176.094 -0.079 0.000 1.055 24 V CA 2.134 64.365 62.300 -0.116 0.000 1.049 24 V CB -0.504 31.188 31.823 -0.219 0.000 0.662 24 V HN 0.534 nan 8.190 nan 0.000 0.455 25 L N -1.249 119.890 121.223 -0.139 0.000 2.286 25 L HA 0.264 4.604 4.340 0.001 0.000 0.203 25 L C 2.267 179.124 176.870 -0.023 0.000 1.068 25 L CA 1.134 55.914 54.840 -0.100 0.000 0.811 25 L CB -0.424 41.528 42.059 -0.178 0.000 0.989 25 L HN 0.239 nan 8.230 nan 0.000 0.467 26 A N -0.501 122.279 122.820 -0.067 0.000 2.070 26 A HA 0.365 4.686 4.320 0.001 0.000 0.202 26 A C 2.349 179.932 177.584 -0.002 0.000 1.277 26 A CA 0.724 52.734 52.037 -0.046 0.000 0.872 26 A CB -0.358 18.560 19.000 -0.135 0.000 0.933 26 A HN 0.182 nan 8.150 nan 0.000 0.475 27 A N 0.093 122.900 122.820 -0.021 0.000 1.896 27 A HA -0.036 4.284 4.320 0.001 0.000 0.220 27 A C 2.130 179.711 177.584 -0.006 0.000 1.206 27 A CA 2.220 54.255 52.037 -0.003 0.000 0.647 27 A CB -1.228 17.803 19.000 0.052 0.000 0.828 27 A HN 0.963 nan 8.150 nan 0.000 0.455 28 G N -2.624 106.191 108.800 0.024 0.000 3.088 28 G HA2 0.325 4.285 3.960 0.001 0.000 0.217 28 G HA3 0.325 4.285 3.960 0.001 0.000 0.217 28 G C 0.238 175.170 174.900 0.052 0.000 1.159 28 G CA -0.205 44.902 45.100 0.011 0.000 0.760 28 G HN 0.350 nan 8.290 nan 0.000 0.550 29 F N 3.171 123.088 119.950 -0.056 0.000 2.593 29 F HA 0.222 4.750 4.527 0.000 0.000 0.393 29 F C -1.536 174.236 175.800 -0.046 0.000 1.037 29 F CA -2.623 55.348 58.000 -0.049 0.000 1.195 29 F CB 0.391 39.358 39.000 -0.056 0.000 1.034 29 F HN -0.066 nan 8.300 nan 0.000 0.552 30 P HA -0.133 nan 4.420 nan 0.000 0.255 30 P C 0.226 177.540 177.300 0.024 0.000 1.161 30 P CA 0.925 63.904 63.100 -0.201 0.000 0.768 30 P CB 0.421 31.902 31.700 -0.365 0.000 0.746 31 E N 1.151 121.376 120.200 0.041 0.000 4.979 31 E HA -0.224 4.127 4.350 0.001 0.000 0.189 31 E C 0.816 177.471 176.600 0.092 0.000 1.006 31 E CA 1.704 58.138 56.400 0.057 0.000 2.188 31 E CB -1.318 28.408 29.700 0.044 0.000 1.757 31 E HN 0.473 nan 8.360 nan 0.000 0.479 32 L N 0.414 121.747 121.223 0.184 0.000 2.766 32 L HA 0.314 4.654 4.340 0.001 0.000 0.242 32 L C 1.385 178.283 176.870 0.047 0.000 1.136 32 L CA 0.294 55.188 54.840 0.092 0.000 0.933 32 L CB 0.519 42.601 42.059 0.038 0.000 1.241 32 L HN 0.039 nan 8.230 nan 0.000 0.522 33 G N 1.182 110.063 108.800 0.135 0.000 2.732 33 G HA2 0.140 4.100 3.960 0.001 0.000 0.244 33 G HA3 0.140 4.100 3.960 0.001 0.000 0.244 33 G C 0.863 175.758 174.900 -0.009 0.000 1.226 33 G CA -0.215 44.932 45.100 0.078 0.000 0.860 33 G HN 0.376 nan 8.290 nan 0.000 0.583 34 I N -1.400 119.149 120.570 -0.033 0.000 3.883 34 I HA 0.416 4.586 4.170 0.001 0.000 0.326 34 I C 1.270 177.362 176.117 -0.040 0.000 1.283 34 I CA 0.302 61.573 61.300 -0.049 0.000 1.161 34 I CB -0.556 37.401 38.000 -0.072 0.000 1.012 34 I HN 0.874 nan 8.210 nan 0.000 0.421 35 G N 1.677 110.439 108.800 -0.063 0.000 2.625 35 G HA2 -0.338 3.622 3.960 0.001 0.000 0.311 35 G HA3 -0.338 3.622 3.960 0.001 0.000 0.311 35 G C 0.306 175.217 174.900 0.018 0.000 1.324 35 G CA 0.640 45.663 45.100 -0.127 0.000 0.918 35 G HN 0.444 nan 8.290 nan 0.000 0.556 36 F N 0.832 120.777 119.950 -0.008 0.000 2.186 36 F HA -0.023 4.505 4.527 0.001 0.000 0.299 36 F C 3.186 178.969 175.800 -0.028 0.000 1.090 36 F CA 1.183 59.176 58.000 -0.012 0.000 1.307 36 F CB -0.484 38.520 39.000 0.006 0.000 1.019 36 F HN 0.612 nan 8.300 nan 0.000 0.489 37 A N 1.101 124.023 122.820 0.170 0.000 1.863 37 A HA -0.261 4.059 4.320 0.001 0.000 0.218 37 A C 2.478 180.083 177.584 0.036 0.000 1.233 37 A CA 2.324 54.407 52.037 0.077 0.000 0.655 37 A CB -1.708 17.317 19.000 0.043 0.000 0.839 37 A HN 0.414 nan 8.150 nan 0.000 0.454 38 G N -1.086 107.722 108.800 0.012 0.000 2.469 38 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 38 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 38 G C 1.515 176.378 174.900 -0.063 0.000 1.150 38 G CA 1.444 46.526 45.100 -0.031 0.000 0.763 38 G HN 0.398 nan 8.290 nan 0.000 0.561 39 V N 1.612 121.506 119.914 -0.033 0.000 2.261 39 V HA -0.159 3.961 4.120 0.001 0.000 0.246 39 V C 3.353 179.412 176.094 -0.058 0.000 1.047 39 V CA 2.114 64.354 62.300 -0.100 0.000 1.015 39 V CB -1.086 30.752 31.823 0.025 0.000 0.642 39 V HN 0.494 nan 8.190 nan 0.000 0.446 40 A N -0.096 122.724 122.820 0.000 0.000 1.892 40 A HA -0.252 4.068 4.320 0.001 0.000 0.218 40 A C 2.192 179.772 177.584 -0.007 0.000 1.188 40 A CA 2.386 54.388 52.037 -0.058 0.000 0.631 40 A CB -0.708 18.251 19.000 -0.069 0.000 0.822 40 A HN 0.444 nan 8.150 nan 0.000 0.447 41 L N -0.190 121.026 121.223 -0.012 0.000 1.970 41 L HA -0.122 4.218 4.340 0.001 0.000 0.212 41 L C 2.765 179.620 176.870 -0.024 0.000 1.071 41 L CA 2.505 57.343 54.840 -0.003 0.000 0.751 41 L CB -1.205 40.847 42.059 -0.012 0.000 0.889 41 L HN 0.395 nan 8.230 nan 0.000 0.432 42 A N -1.090 121.664 122.820 -0.110 0.000 1.915 42 A HA -0.322 3.999 4.320 0.001 0.000 0.220 42 A C 2.139 179.601 177.584 -0.203 0.000 1.198 42 A CA 2.392 54.300 52.037 -0.215 0.000 0.647 42 A CB -1.602 17.178 19.000 -0.367 0.000 0.825 42 A HN 0.703 nan 8.150 nan 0.000 0.456 43 W N -0.697 120.487 121.300 -0.194 0.000 2.311 43 W HA -0.117 4.543 4.660 0.000 0.000 0.326 43 W C 2.669 179.156 176.519 -0.054 0.000 1.239 43 W CA 1.309 58.552 57.345 -0.171 0.000 1.258 43 W CB -0.801 28.437 29.460 -0.370 0.000 1.165 43 W HN 0.413 nan 8.180 nan 0.000 0.466 44 G N 0.235 109.168 108.800 0.222 0.000 2.469 44 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 44 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 44 G C 1.415 176.416 174.900 0.167 0.000 1.150 44 G CA 1.282 46.489 45.100 0.179 0.000 0.763 44 G HN 0.208 nan 8.290 nan 0.000 0.561 45 L N 1.137 122.430 121.223 0.117 0.000 2.093 45 L HA -0.099 4.242 4.340 0.001 0.000 0.208 45 L C 3.413 180.388 176.870 0.175 0.000 1.085 45 L CA 1.754 56.671 54.840 0.128 0.000 0.755 45 L CB -1.171 40.933 42.059 0.076 0.000 0.904 45 L HN 0.466 nan 8.230 nan 0.000 0.435 46 T N -2.489 112.122 114.554 0.094 0.000 2.665 46 T HA -0.193 4.158 4.350 0.001 0.000 0.268 46 T C 1.728 176.602 174.700 0.289 0.000 1.035 46 T CA 1.707 63.889 62.100 0.137 0.000 1.151 46 T CB -0.868 67.960 68.868 -0.066 0.000 0.862 46 T HN 0.133 nan 8.240 nan 0.000 0.438 47 V N 1.304 121.374 119.914 0.260 0.000 2.649 47 V HA 0.129 4.249 4.120 0.001 0.000 0.248 47 V C 2.530 178.788 176.094 0.273 0.000 1.054 47 V CA 1.023 63.510 62.300 0.311 0.000 1.073 47 V CB -0.714 31.338 31.823 0.382 0.000 0.699 47 V HN 0.438 nan 8.190 nan 0.000 0.463 48 L N 0.719 122.077 121.223 0.225 0.000 1.955 48 L HA -0.225 4.115 4.340 0.001 0.000 0.213 48 L C 2.902 179.914 176.870 0.236 0.000 1.072 48 L CA 2.715 57.659 54.840 0.173 0.000 0.755 48 L CB -0.711 41.469 42.059 0.201 0.000 0.888 48 L HN 0.601 nan 8.230 nan 0.000 0.432 49 T N -2.181 112.553 114.554 0.301 0.000 2.597 49 T HA -0.311 4.039 4.350 0.001 0.000 0.267 49 T C 1.830 176.663 174.700 0.221 0.000 1.053 49 T CA 1.903 64.185 62.100 0.302 0.000 1.165 49 T CB -0.498 68.564 68.868 0.323 0.000 0.863 49 T HN 0.249 nan 8.240 nan 0.000 0.427 50 M N 1.145 120.845 119.600 0.166 0.000 2.419 50 M HA 0.332 4.813 4.480 0.001 0.000 0.264 50 M C 2.794 179.267 176.300 0.289 0.000 1.082 50 M CA 0.934 56.261 55.300 0.046 0.000 1.119 50 M CB -1.329 31.118 32.600 -0.254 0.000 1.398 50 M HN 0.558 nan 8.290 nan 0.000 0.453 51 A N 0.010 123.054 122.820 0.374 0.000 1.877 51 A HA -0.168 4.152 4.320 0.001 0.000 0.216 51 A C 1.873 179.545 177.584 0.147 0.000 1.186 51 A CA 1.411 53.620 52.037 0.286 0.000 0.620 51 A CB -0.855 18.207 19.000 0.104 0.000 0.822 51 A HN 0.330 nan 8.150 nan 0.000 0.443 52 F N 0.191 120.246 119.950 0.175 0.000 2.102 52 F HA -0.094 4.433 4.527 0.000 0.000 0.298 52 F C 2.828 178.724 175.800 0.160 0.000 1.105 52 F CA 0.785 58.867 58.000 0.136 0.000 1.239 52 F CB -0.828 38.223 39.000 0.086 0.000 0.991 52 F HN 0.262 nan 8.300 nan 0.000 0.474 53 A N -0.431 122.574 122.820 0.307 0.000 1.898 53 A HA -0.082 4.239 4.320 0.001 0.000 0.216 53 A C 1.916 179.574 177.584 0.122 0.000 1.181 53 A CA 2.560 54.701 52.037 0.173 0.000 0.620 53 A CB -0.910 18.099 19.000 0.015 0.000 0.819 53 A HN 0.358 nan 8.150 nan 0.000 0.442 54 V N -4.511 115.439 119.914 0.061 0.000 3.382 54 V HA 0.437 4.557 4.120 0.001 0.000 0.296 54 V C 1.665 177.677 176.094 -0.138 0.000 1.529 54 V CA 0.759 62.965 62.300 -0.156 0.000 1.048 54 V CB -0.435 31.393 31.823 0.009 0.000 0.878 54 V HN 0.366 nan 8.190 nan 0.000 0.442 55 G N 2.120 110.946 108.800 0.043 0.000 2.442 55 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 55 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 55 G C 1.185 176.097 174.900 0.020 0.000 1.141 55 G CA 1.684 46.808 45.100 0.040 0.000 0.763 55 G HN 1.025 nan 8.290 nan 0.000 0.554 56 H N -0.644 118.480 119.070 0.090 0.000 2.567 56 H HA 0.325 4.881 4.556 0.001 0.000 0.276 56 H C 1.745 177.112 175.328 0.065 0.000 1.016 56 H CA 0.678 56.769 56.048 0.072 0.000 1.186 56 H CB -0.213 29.591 29.762 0.071 0.000 1.351 56 H HN 0.452 nan 8.280 nan 0.000 0.605 57 I N -0.598 119.859 120.570 -0.189 0.000 3.534 57 I HA -0.014 4.156 4.170 0.001 0.000 0.251 57 I C 1.989 178.103 176.117 -0.005 0.000 1.136 57 I CA 0.709 61.954 61.300 -0.093 0.000 1.475 57 I CB 0.004 37.902 38.000 -0.169 0.000 1.526 57 I HN 0.381 nan 8.210 nan 0.000 0.454 58 S N -0.055 115.634 115.700 -0.018 0.000 2.517 58 S HA 0.323 4.793 4.470 0.001 0.000 0.214 58 S C 1.556 176.224 174.600 0.113 0.000 0.991 58 S CA 0.605 58.824 58.200 0.031 0.000 0.906 58 S CB 0.911 64.021 63.200 -0.149 0.000 0.789 58 S HN 0.657 nan 8.310 nan 0.000 0.513 59 G N 1.081 109.923 108.800 0.071 0.000 2.345 59 G HA2 0.081 4.041 3.960 0.001 0.000 0.218 59 G HA3 0.081 4.041 3.960 0.001 0.000 0.218 59 G C 1.043 175.973 174.900 0.049 0.000 1.058 59 G CA 0.106 45.282 45.100 0.126 0.000 0.632 59 G HN 1.907 nan 8.290 nan 0.000 0.508 60 G N -0.282 108.440 108.800 -0.130 0.000 2.545 60 G HA2 -0.135 3.826 3.960 0.001 0.000 0.279 60 G HA3 -0.135 3.826 3.960 0.001 0.000 0.279 60 G C 0.392 174.748 174.900 -0.907 0.000 1.131 60 G CA 1.230 45.959 45.100 -0.619 0.000 1.100 60 G HN 1.101 nan 8.290 nan 0.000 0.525 61 H N -0.355 118.127 119.070 -0.980 0.000 2.300 61 H HA 0.187 4.744 4.556 0.001 0.000 0.312 61 H C 1.821 176.876 175.328 -0.455 0.000 1.057 61 H CA 0.385 56.095 56.048 -0.563 0.000 1.380 61 H CB 0.166 29.776 29.762 -0.253 0.000 1.424 61 H HN 0.730 nan 8.280 nan 0.000 0.534 62 F N 0.255 120.338 119.950 0.222 0.000 3.034 62 F HA -0.247 4.280 4.527 0.000 0.000 0.286 62 F C 0.088 175.986 175.800 0.162 0.000 0.804 62 F CA 0.256 58.363 58.000 0.179 0.000 1.161 62 F CB -1.557 37.564 39.000 0.203 0.000 1.317 62 F HN 0.284 nan 8.300 nan 0.000 0.453 63 N N -0.678 118.166 118.700 0.241 0.000 2.600 63 N HA 0.268 5.008 4.740 0.001 0.000 0.272 63 N C -2.247 173.316 175.510 0.089 0.000 1.095 63 N CA -1.831 51.305 53.050 0.143 0.000 0.993 63 N CB 2.019 40.598 38.487 0.155 0.000 1.603 63 N HN -0.385 nan 8.380 nan 0.000 0.526 64 P HA -0.067 nan 4.420 nan 0.000 0.215 64 P C 0.967 178.282 177.300 0.025 0.000 1.157 64 P CA 1.871 64.993 63.100 0.036 0.000 0.868 64 P CB 0.252 31.892 31.700 -0.100 0.000 0.788 65 A N -0.855 121.950 122.820 -0.025 0.000 1.972 65 A HA -0.139 4.181 4.320 0.001 0.000 0.219 65 A C 2.322 179.902 177.584 -0.006 0.000 1.169 65 A CA 1.636 53.673 52.037 0.000 0.000 0.635 65 A CB -1.650 17.342 19.000 -0.014 0.000 0.810 65 A HN 0.038 nan 8.150 nan 0.000 0.446 66 V N -0.614 119.275 119.914 -0.041 0.000 2.283 66 V HA -0.195 3.925 4.120 0.001 0.000 0.243 66 V C 2.750 178.693 176.094 -0.251 0.000 1.039 66 V CA 2.428 64.617 62.300 -0.186 0.000 1.016 66 V CB -1.186 30.485 31.823 -0.253 0.000 0.650 66 V HN 0.584 nan 8.190 nan 0.000 0.449 67 T N 0.443 114.929 114.554 -0.114 0.000 2.652 67 T HA -0.199 4.151 4.350 0.001 0.000 0.267 67 T C 1.807 176.500 174.700 -0.012 0.000 1.039 67 T CA 2.107 64.145 62.100 -0.104 0.000 1.153 67 T CB -0.328 68.574 68.868 0.056 0.000 0.863 67 T HN 0.293 nan 8.240 nan 0.000 0.428 68 I N 1.096 121.715 120.570 0.082 0.000 2.076 68 I HA -0.148 4.022 4.170 0.001 0.000 0.237 68 I C 2.942 179.225 176.117 0.275 0.000 1.059 68 I CA 1.600 63.015 61.300 0.191 0.000 1.317 68 I CB -0.821 37.270 38.000 0.151 0.000 1.037 68 I HN 0.338 nan 8.210 nan 0.000 0.398 69 G N 0.515 109.404 108.800 0.148 0.000 2.475 69 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 69 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 69 G C 1.710 176.711 174.900 0.170 0.000 1.125 69 G CA 0.746 45.927 45.100 0.136 0.000 0.755 69 G HN 0.288 nan 8.290 nan 0.000 0.565 70 L N -1.315 119.940 121.223 0.055 0.000 2.093 70 L HA 0.029 4.370 4.340 0.001 0.000 0.208 70 L C 2.549 179.534 176.870 0.192 0.000 1.085 70 L CA 1.134 55.966 54.840 -0.014 0.000 0.755 70 L CB -0.342 41.507 42.059 -0.351 0.000 0.904 70 L HN 0.520 nan 8.230 nan 0.000 0.435 71 W N 1.031 122.396 121.300 0.108 0.000 2.333 71 W HA -0.305 4.356 4.660 0.001 0.000 0.316 71 W C 2.489 179.074 176.519 0.110 0.000 1.215 71 W CA 1.910 59.345 57.345 0.150 0.000 1.278 71 W CB -0.403 29.143 29.460 0.143 0.000 1.154 71 W HN 0.099 nan 8.180 nan 0.000 0.486 72 A N 0.797 123.554 122.820 -0.105 0.000 1.948 72 A HA -0.095 4.226 4.320 0.001 0.000 0.220 72 A C 2.140 179.557 177.584 -0.279 0.000 1.177 72 A CA 1.925 53.708 52.037 -0.423 0.000 0.636 72 A CB -1.697 17.253 19.000 -0.083 0.000 0.815 72 A HN 0.549 nan 8.150 nan 0.000 0.449 73 G N -1.971 106.807 108.800 -0.038 0.000 3.026 73 G HA2 0.367 4.327 3.960 0.001 0.000 0.208 73 G HA3 0.367 4.327 3.960 0.001 0.000 0.208 73 G C 1.131 176.066 174.900 0.059 0.000 1.169 73 G CA 0.486 45.602 45.100 0.026 0.000 0.788 73 G HN 1.626 nan 8.290 nan 0.000 0.533 74 G N 0.163 108.928 108.800 -0.059 0.000 2.179 74 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 74 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 74 G C 1.332 176.257 174.900 0.040 0.000 1.010 74 G CA 0.534 45.602 45.100 -0.053 0.000 0.736 74 G HN 0.437 nan 8.290 nan 0.000 0.513 75 R N -1.323 119.234 120.500 0.095 0.000 2.175 75 R HA 0.323 4.664 4.340 0.001 0.000 0.202 75 R C 0.900 177.309 176.300 0.181 0.000 1.018 75 R CA 0.251 56.407 56.100 0.093 0.000 1.029 75 R CB 0.044 30.336 30.300 -0.013 0.000 0.959 75 R HN 0.481 nan 8.270 nan 0.000 0.480 76 F N 2.956 122.917 119.950 0.018 0.000 2.492 76 F HA 0.431 4.958 4.527 0.001 0.000 0.327 76 F C -1.960 173.901 175.800 0.101 0.000 1.079 76 F CA -2.674 55.349 58.000 0.039 0.000 0.967 76 F CB 1.966 40.998 39.000 0.053 0.000 1.169 76 F HN -0.148 nan 8.300 nan 0.000 0.472 77 P HA 0.152 nan 4.420 nan 0.000 0.280 77 P C -0.227 177.047 177.300 -0.044 0.000 1.244 77 P CA -0.016 62.979 63.100 -0.174 0.000 0.784 77 P CB 1.442 32.957 31.700 -0.309 0.000 0.913 78 A N 5.756 128.669 122.820 0.155 0.000 1.870 78 A HA -0.317 4.004 4.320 0.001 0.000 0.219 78 A C 2.054 179.600 177.584 -0.063 0.000 1.224 78 A CA 3.049 55.130 52.037 0.073 0.000 0.650 78 A CB -1.452 17.621 19.000 0.122 0.000 0.836 78 A HN 0.708 nan 8.150 nan 0.000 0.454 79 K N -0.280 120.081 120.400 -0.065 0.000 2.059 79 K HA -0.223 4.097 4.320 0.001 0.000 0.212 79 K C 1.538 178.092 176.600 -0.076 0.000 1.050 79 K CA 1.909 58.153 56.287 -0.071 0.000 0.927 79 K CB -0.527 31.935 32.500 -0.063 0.000 0.714 79 K HN 0.626 nan 8.250 nan 0.000 0.447 80 E N 0.996 121.103 120.200 -0.154 0.000 2.478 80 E HA -0.059 4.291 4.350 0.001 0.000 0.198 80 E C 1.862 178.496 176.600 0.057 0.000 1.046 80 E CA 0.551 56.880 56.400 -0.118 0.000 0.870 80 E CB 0.039 29.518 29.700 -0.369 0.000 0.818 80 E HN 0.174 nan 8.360 nan 0.000 0.527 81 V N 0.787 120.748 119.914 0.079 0.000 2.407 81 V HA -0.235 3.886 4.120 0.001 0.000 0.248 81 V C 2.286 178.483 176.094 0.172 0.000 1.055 81 V CA 1.324 63.737 62.300 0.189 0.000 1.049 81 V CB -0.387 31.484 31.823 0.080 0.000 0.662 81 V HN 0.167 nan 8.190 nan 0.000 0.455 82 V N 1.160 121.138 119.914 0.107 0.000 2.358 82 V HA -0.129 3.991 4.120 0.001 0.000 0.246 82 V C 2.690 178.879 176.094 0.159 0.000 1.047 82 V CA 2.016 64.382 62.300 0.110 0.000 1.035 82 V CB -1.661 30.195 31.823 0.055 0.000 0.658 82 V HN 0.563 nan 8.190 nan 0.000 0.452 83 G N -1.178 107.731 108.800 0.182 0.000 2.491 83 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 83 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 83 G C 1.495 176.546 174.900 0.251 0.000 1.180 83 G CA 1.215 46.435 45.100 0.200 0.000 0.774 83 G HN 0.519 nan 8.290 nan 0.000 0.562 84 Y N 0.338 120.701 120.300 0.105 0.000 2.053 84 Y HA -0.207 4.343 4.550 0.000 0.000 0.277 84 Y C 3.184 179.145 175.900 0.101 0.000 1.159 84 Y CA 1.048 59.196 58.100 0.081 0.000 1.125 84 Y CB -0.400 38.090 38.460 0.049 0.000 0.969 84 Y HN 0.052 nan 8.280 nan 0.000 0.492 85 V N 0.092 120.185 119.914 0.298 0.000 2.332 85 V HA -0.340 3.780 4.120 0.001 0.000 0.248 85 V C 2.066 178.300 176.094 0.234 0.000 1.055 85 V CA 1.953 64.407 62.300 0.256 0.000 1.038 85 V CB -0.705 31.284 31.823 0.277 0.000 0.651 85 V HN 0.374 nan 8.190 nan 0.000 0.450 86 I N 0.218 120.903 120.570 0.191 0.000 2.113 86 I HA -0.249 3.921 4.170 0.001 0.000 0.238 86 I C 2.708 178.900 176.117 0.124 0.000 1.070 86 I CA 1.642 63.032 61.300 0.150 0.000 1.332 86 I CB -0.680 37.385 38.000 0.109 0.000 1.044 86 I HN 0.259 nan 8.210 nan 0.000 0.402 87 A N 0.034 122.909 122.820 0.091 0.000 1.896 87 A HA -0.383 3.938 4.320 0.001 0.000 0.220 87 A C 2.209 179.843 177.584 0.083 0.000 1.206 87 A CA 2.430 54.494 52.037 0.045 0.000 0.647 87 A CB -1.031 17.955 19.000 -0.024 0.000 0.828 87 A HN 0.545 nan 8.150 nan 0.000 0.455 88 Q N -0.964 118.909 119.800 0.122 0.000 2.045 88 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 88 Q C 2.192 178.299 176.000 0.179 0.000 0.991 88 Q CA 2.053 57.958 55.803 0.168 0.000 0.851 88 Q CB -0.431 28.417 28.738 0.184 0.000 0.911 88 Q HN 0.514 nan 8.270 nan 0.000 0.418 89 V N -0.145 119.884 119.914 0.192 0.000 2.358 89 V HA -0.210 3.911 4.120 0.001 0.000 0.246 89 V C 2.186 178.391 176.094 0.185 0.000 1.047 89 V CA 1.353 63.784 62.300 0.218 0.000 1.035 89 V CB -0.380 31.613 31.823 0.284 0.000 0.658 89 V HN 0.204 nan 8.190 nan 0.000 0.452 90 V N 0.991 120.992 119.914 0.145 0.000 2.295 90 V HA -0.201 3.919 4.120 0.001 0.000 0.246 90 V C 2.660 178.831 176.094 0.127 0.000 1.049 90 V CA 2.215 64.583 62.300 0.113 0.000 1.024 90 V CB -1.568 30.293 31.823 0.063 0.000 0.648 90 V HN 0.601 nan 8.190 nan 0.000 0.447 91 G N 0.302 109.175 108.800 0.122 0.000 2.514 91 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 91 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 91 G C 1.660 176.735 174.900 0.291 0.000 1.198 91 G CA 1.127 46.329 45.100 0.169 0.000 0.780 91 G HN 0.596 nan 8.290 nan 0.000 0.565 92 G N 0.878 109.829 108.800 0.253 0.000 2.440 92 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 92 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 92 G C 1.800 176.872 174.900 0.286 0.000 1.154 92 G CA 0.902 46.153 45.100 0.251 0.000 0.767 92 G HN 0.463 nan 8.290 nan 0.000 0.552 93 I N 0.529 121.266 120.570 0.279 0.000 2.179 93 I HA -0.185 3.985 4.170 0.001 0.000 0.242 93 I C 2.789 179.137 176.117 0.385 0.000 1.088 93 I CA 0.728 62.225 61.300 0.329 0.000 1.357 93 I CB -0.436 37.700 38.000 0.227 0.000 1.051 93 I HN 0.031 nan 8.210 nan 0.000 0.409 94 V N 1.249 121.362 119.914 0.330 0.000 2.453 94 V HA -0.324 3.797 4.120 0.001 0.000 0.252 94 V C 2.687 179.080 176.094 0.498 0.000 1.068 94 V CA 1.987 64.495 62.300 0.347 0.000 1.070 94 V CB -1.257 30.704 31.823 0.231 0.000 0.664 94 V HN 0.508 nan 8.190 nan 0.000 0.461 95 A N 0.213 123.367 122.820 0.555 0.000 1.855 95 A HA -0.033 4.287 4.320 0.001 0.000 0.215 95 A C 2.494 180.226 177.584 0.247 0.000 1.191 95 A CA 1.919 54.156 52.037 0.333 0.000 0.613 95 A CB -0.981 17.980 19.000 -0.065 0.000 0.829 95 A HN 0.571 nan 8.150 nan 0.000 0.442 96 A N -0.048 122.915 122.820 0.239 0.000 1.917 96 A HA 0.036 4.356 4.320 0.001 0.000 0.219 96 A C 2.479 179.970 177.584 -0.156 0.000 1.182 96 A CA 2.580 54.737 52.037 0.200 0.000 0.633 96 A CB -1.110 18.200 19.000 0.516 0.000 0.819 96 A HN 1.066 nan 8.150 nan 0.000 0.448 97 A N -0.262 122.495 122.820 -0.104 0.000 1.828 97 A HA -0.031 4.289 4.320 0.001 0.000 0.215 97 A C 2.133 179.755 177.584 0.064 0.000 1.203 97 A CA 1.457 53.381 52.037 -0.188 0.000 0.614 97 A CB -0.937 18.212 19.000 0.247 0.000 0.844 97 A HN 0.471 nan 8.150 nan 0.000 0.445 98 L N -0.663 120.690 121.223 0.216 0.000 2.064 98 L HA -0.276 4.064 4.340 0.001 0.000 0.216 98 L C 2.689 179.703 176.870 0.241 0.000 1.077 98 L CA 1.785 56.789 54.840 0.273 0.000 0.766 98 L CB -0.603 41.707 42.059 0.417 0.000 0.890 98 L HN 0.558 nan 8.230 nan 0.000 0.435 99 L N -1.314 120.033 121.223 0.206 0.000 1.976 99 L HA -0.307 4.033 4.340 0.001 0.000 0.209 99 L C 2.674 179.556 176.870 0.019 0.000 1.071 99 L CA 1.588 56.413 54.840 -0.025 0.000 0.746 99 L CB -0.469 41.481 42.059 -0.181 0.000 0.890 99 L HN 0.178 nan 8.230 nan 0.000 0.432 100 Y N 0.359 120.660 120.300 0.003 0.000 2.102 100 Y HA -0.380 4.170 4.550 0.001 0.000 0.280 100 Y C 2.358 178.173 175.900 -0.141 0.000 1.178 100 Y CA 2.335 60.380 58.100 -0.092 0.000 1.146 100 Y CB -0.398 37.674 38.460 -0.647 0.000 0.968 100 Y HN 0.315 nan 8.280 nan 0.000 0.504 101 L N 0.080 121.333 121.223 0.049 0.000 2.012 101 L HA -0.218 4.122 4.340 0.001 0.000 0.210 101 L C 2.274 179.077 176.870 -0.112 0.000 1.073 101 L CA 2.006 56.847 54.840 0.001 0.000 0.748 101 L CB -0.628 41.486 42.059 0.091 0.000 0.891 101 L HN 0.369 nan 8.230 nan 0.000 0.431 102 I N 0.028 120.542 120.570 -0.092 0.000 2.163 102 I HA -0.310 3.860 4.170 0.001 0.000 0.243 102 I C 2.677 178.629 176.117 -0.276 0.000 1.085 102 I CA 1.263 62.487 61.300 -0.127 0.000 1.347 102 I CB -0.733 37.212 38.000 -0.093 0.000 1.044 102 I HN 0.430 nan 8.210 nan 0.000 0.408 103 A N 0.218 122.764 122.820 -0.457 0.000 1.972 103 A HA -0.161 4.159 4.320 0.001 0.000 0.219 103 A C 2.398 179.399 177.584 -0.973 0.000 1.169 103 A CA 1.906 53.467 52.037 -0.794 0.000 0.635 103 A CB -0.572 17.743 19.000 -1.143 0.000 0.810 103 A HN 0.430 nan 8.150 nan 0.000 0.446 104 S N -0.223 115.015 115.700 -0.771 0.000 2.474 104 S HA -0.003 4.468 4.470 0.001 0.000 0.235 104 S C 1.745 176.241 174.600 -0.174 0.000 0.997 104 S CA 0.685 58.650 58.200 -0.392 0.000 0.949 104 S CB -0.333 62.720 63.200 -0.245 0.000 0.766 104 S HN 0.745 nan 8.310 nan 0.000 0.517 105 G N 1.107 109.802 108.800 -0.175 0.000 2.882 105 G HA2 -0.006 3.954 3.960 0.001 0.000 0.206 105 G HA3 -0.006 3.954 3.960 0.001 0.000 0.206 105 G C 0.257 175.118 174.900 -0.066 0.000 1.155 105 G CA -0.048 44.999 45.100 -0.089 0.000 0.800 105 G HN 0.371 nan 8.290 nan 0.000 0.524 106 K N 1.572 121.926 120.400 -0.077 0.000 2.502 106 K HA 0.304 4.624 4.320 0.001 0.000 0.254 106 K C 0.099 176.705 176.600 0.010 0.000 0.947 106 K CA -0.532 55.734 56.287 -0.034 0.000 0.834 106 K CB 0.998 33.469 32.500 -0.048 0.000 1.112 106 K HN 0.076 nan 8.250 nan 0.000 0.427 107 T N 0.635 115.199 114.554 0.017 0.000 2.906 107 T HA 0.272 4.622 4.350 0.001 0.000 0.320 107 T C 1.151 175.880 174.700 0.049 0.000 1.088 107 T CA 0.547 62.668 62.100 0.034 0.000 1.120 107 T CB 0.905 69.783 68.868 0.017 0.000 1.000 107 T HN 0.930 nan 8.240 nan 0.000 0.550 108 G N 1.223 110.058 108.800 0.058 0.000 2.284 108 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 108 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 108 G C 0.003 174.958 174.900 0.090 0.000 1.009 108 G CA -0.181 44.953 45.100 0.057 0.000 0.625 108 G HN 0.948 nan 8.290 nan 0.000 0.501 109 F N 2.611 122.539 119.950 -0.038 0.000 2.578 109 F HA 0.476 5.003 4.527 0.000 0.000 0.376 109 F C -0.038 175.736 175.800 -0.043 0.000 1.085 109 F CA 0.607 58.579 58.000 -0.047 0.000 1.260 109 F CB 0.695 39.639 39.000 -0.094 0.000 1.095 109 F HN 0.073 nan 8.300 nan 0.000 0.573 110 D N 5.025 124.970 120.400 -0.758 0.000 2.375 110 D HA 0.292 4.932 4.640 0.001 0.000 0.241 110 D C 0.269 176.118 176.300 -0.752 0.000 1.361 110 D CA -0.050 53.561 54.000 -0.649 0.000 0.995 110 D CB 1.609 42.262 40.800 -0.246 0.000 1.312 110 D HN 0.604 nan 8.370 nan 0.000 0.576 111 A N 3.066 125.332 122.820 -0.923 0.000 1.969 111 A HA 0.126 4.446 4.320 0.001 0.000 0.218 111 A C 2.029 179.533 177.584 -0.133 0.000 1.169 111 A CA 1.814 53.598 52.037 -0.422 0.000 0.635 111 A CB -0.269 18.558 19.000 -0.288 0.000 0.810 111 A HN 0.582 nan 8.150 nan 0.000 0.445 112 A N 0.222 122.959 122.820 -0.138 0.000 1.828 112 A HA 0.152 4.472 4.320 0.001 0.000 0.215 112 A C 2.573 180.173 177.584 0.025 0.000 1.203 112 A CA 2.337 54.340 52.037 -0.057 0.000 0.614 112 A CB -1.409 17.563 19.000 -0.046 0.000 0.844 112 A HN 1.135 nan 8.150 nan 0.000 0.445 113 A N 0.149 122.970 122.820 0.001 0.000 1.869 113 A HA -0.236 4.084 4.320 0.001 0.000 0.218 113 A C 2.612 180.254 177.584 0.097 0.000 1.203 113 A CA 3.430 55.496 52.037 0.048 0.000 0.638 113 A CB -1.335 17.664 19.000 -0.001 0.000 0.831 113 A HN 1.240 nan 8.150 nan 0.000 0.450 114 S N -2.065 113.670 115.700 0.059 0.000 2.402 114 S HA 0.258 4.728 4.470 0.001 0.000 0.229 114 S C 1.752 176.479 174.600 0.211 0.000 1.021 114 S CA 1.720 59.992 58.200 0.120 0.000 0.974 114 S CB -0.398 62.869 63.200 0.113 0.000 0.800 114 S HN 2.138 nan 8.310 nan 0.000 0.484 115 G N 0.315 109.255 108.800 0.232 0.000 2.259 115 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 115 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 115 G C 0.462 175.520 174.900 0.264 0.000 1.001 115 G CA -0.135 45.147 45.100 0.305 0.000 0.627 115 G HN 1.188 nan 8.290 nan 0.000 0.501 116 F N -0.106 119.904 119.950 0.100 0.000 3.074 116 F HA -0.040 4.488 4.527 0.000 0.000 0.287 116 F C 1.618 177.479 175.800 0.101 0.000 0.932 116 F CA 1.802 59.876 58.000 0.123 0.000 0.995 116 F CB -1.074 38.014 39.000 0.145 0.000 0.966 116 F HN 2.209 nan 8.300 nan 0.000 0.721 117 A N -0.084 122.772 122.820 0.060 0.000 2.790 117 A HA -0.267 4.053 4.320 0.001 0.000 0.277 117 A C 0.961 178.581 177.584 0.060 0.000 1.435 117 A CA 1.296 53.356 52.037 0.038 0.000 0.877 117 A CB -1.949 17.010 19.000 -0.068 0.000 1.007 117 A HN 0.822 nan 8.150 nan 0.000 0.613 118 S N -0.160 115.589 115.700 0.083 0.000 2.585 118 S HA 0.340 4.810 4.470 0.001 0.000 0.273 118 S C 0.475 175.101 174.600 0.044 0.000 1.339 118 S CA -0.120 58.078 58.200 -0.004 0.000 1.028 118 S CB 0.381 63.443 63.200 -0.229 0.000 0.906 118 S HN 0.653 nan 8.310 nan 0.000 0.528 119 N N 0.425 119.028 118.700 -0.162 0.000 2.472 119 N HA 0.569 5.309 4.740 0.001 0.000 0.277 119 N C 0.063 175.460 175.510 -0.189 0.000 1.081 119 N CA -0.351 52.436 53.050 -0.437 0.000 0.973 119 N CB 1.122 38.877 38.487 -1.220 0.000 1.105 119 N HN 0.644 nan 8.380 nan 0.000 0.470 120 G N 0.683 109.519 108.800 0.060 0.000 2.725 120 G HA2 0.600 4.560 3.960 0.001 0.000 0.288 120 G HA3 0.600 4.560 3.960 0.001 0.000 0.288 120 G C -1.898 173.143 174.900 0.234 0.000 1.399 120 G CA -0.566 44.680 45.100 0.245 0.000 0.859 120 G HN 0.555 nan 8.290 nan 0.000 0.479 121 Y N -1.966 118.364 120.300 0.049 0.000 2.581 121 Y HA 0.785 5.336 4.550 0.000 0.000 0.345 121 Y C 0.904 176.742 175.900 -0.102 0.000 1.036 121 Y CA -0.630 57.410 58.100 -0.101 0.000 1.042 121 Y CB 1.340 39.556 38.460 -0.406 0.000 1.289 121 Y HN 1.925 nan 8.280 nan 0.000 0.471 122 G N 1.153 110.013 108.800 0.100 0.000 2.609 122 G HA2 -0.381 3.579 3.960 0.001 0.000 0.288 122 G HA3 -0.381 3.579 3.960 0.001 0.000 0.288 122 G C 0.876 175.677 174.900 -0.166 0.000 1.211 122 G CA 0.675 45.772 45.100 -0.006 0.000 0.963 122 G HN 0.985 nan 8.290 nan 0.000 0.541 123 E N 0.432 120.420 120.200 -0.355 0.000 2.358 123 E HA -0.015 4.335 4.350 0.001 0.000 0.195 123 E C 1.360 177.522 176.600 -0.730 0.000 1.010 123 E CA 0.676 56.765 56.400 -0.518 0.000 0.856 123 E CB -0.042 29.289 29.700 -0.614 0.000 0.795 123 E HN 0.629 nan 8.360 nan 0.000 0.504 124 H N -0.911 117.881 119.070 -0.464 0.000 2.542 124 H HA 0.157 4.713 4.556 0.001 0.000 0.283 124 H C 0.080 175.201 175.328 -0.345 0.000 1.059 124 H CA -0.054 55.584 56.048 -0.683 0.000 1.162 124 H CB 0.481 29.442 29.762 -1.335 0.000 1.539 124 H HN -0.076 nan 8.280 nan 0.000 0.543 125 S N 2.471 118.112 115.700 -0.099 0.000 2.510 125 S HA 0.070 4.540 4.470 0.001 0.000 0.279 125 S C -1.308 173.316 174.600 0.041 0.000 1.284 125 S CA -1.166 57.056 58.200 0.037 0.000 1.059 125 S CB 1.059 64.342 63.200 0.138 0.000 0.901 125 S HN 0.014 nan 8.310 nan 0.000 0.491 126 P HA -0.063 nan 4.420 nan 0.000 0.218 126 P C 0.836 178.215 177.300 0.131 0.000 1.147 126 P CA 1.321 64.484 63.100 0.105 0.000 0.827 126 P CB 0.021 31.778 31.700 0.095 0.000 0.778 127 G N -2.875 106.029 108.800 0.173 0.000 3.863 127 G HA2 0.400 4.361 3.960 0.001 0.000 0.290 127 G HA3 0.400 4.361 3.960 0.001 0.000 0.290 127 G C 0.631 175.516 174.900 -0.026 0.000 1.018 127 G CA 0.148 45.328 45.100 0.133 0.000 0.824 127 G HN 0.346 nan 8.290 nan 0.000 0.507 128 G N -0.227 108.568 108.800 -0.008 0.000 2.225 128 G HA2 -0.306 3.654 3.960 0.001 0.000 0.264 128 G HA3 -0.306 3.654 3.960 0.001 0.000 0.264 128 G C -0.008 174.810 174.900 -0.137 0.000 1.060 128 G CA -0.190 44.853 45.100 -0.095 0.000 0.833 128 G HN 0.422 nan 8.290 nan 0.000 0.498 129 Y N 1.128 121.419 120.300 -0.015 0.000 2.304 129 Y HA 0.487 5.037 4.550 0.001 0.000 0.327 129 Y C 1.494 177.400 175.900 0.009 0.000 1.209 129 Y CA 0.099 58.200 58.100 0.001 0.000 1.299 129 Y CB 1.095 39.561 38.460 0.010 0.000 1.249 129 Y HN 0.470 nan 8.280 nan 0.000 0.519 130 S N 2.910 118.708 115.700 0.163 0.000 2.573 130 S HA -0.036 4.434 4.470 0.001 0.000 0.277 130 S C 1.290 175.956 174.600 0.109 0.000 1.346 130 S CA -0.625 57.642 58.200 0.112 0.000 1.034 130 S CB 0.521 63.769 63.200 0.081 0.000 0.879 130 S HN 0.989 nan 8.310 nan 0.000 0.528 131 M N 1.301 120.953 119.600 0.087 0.000 2.106 131 M HA -0.138 4.343 4.480 0.001 0.000 0.259 131 M C 1.722 177.994 176.300 -0.046 0.000 1.068 131 M CA 1.695 56.944 55.300 -0.086 0.000 1.100 131 M CB -0.422 32.113 32.600 -0.108 0.000 1.351 131 M HN 0.762 nan 8.290 nan 0.000 0.404 132 L N -0.041 121.197 121.223 0.025 0.000 2.046 132 L HA -0.127 4.214 4.340 0.001 0.000 0.208 132 L C 2.237 179.132 176.870 0.042 0.000 1.077 132 L CA 2.051 56.913 54.840 0.037 0.000 0.747 132 L CB -1.022 41.062 42.059 0.041 0.000 0.896 132 L HN 0.329 nan 8.230 nan 0.000 0.432 133 S N 0.046 115.783 115.700 0.062 0.000 2.348 133 S HA -0.142 4.328 4.470 0.001 0.000 0.221 133 S C 2.140 176.747 174.600 0.012 0.000 1.033 133 S CA 1.118 59.354 58.200 0.060 0.000 1.010 133 S CB -0.766 62.531 63.200 0.160 0.000 0.891 133 S HN 0.646 nan 8.310 nan 0.000 0.442 134 A N 1.631 124.457 122.820 0.011 0.000 1.892 134 A HA -0.154 4.166 4.320 0.001 0.000 0.218 134 A C 2.184 179.829 177.584 0.102 0.000 1.188 134 A CA 1.816 53.843 52.037 -0.016 0.000 0.631 134 A CB -0.936 17.949 19.000 -0.193 0.000 0.822 134 A HN 0.416 nan 8.150 nan 0.000 0.447 135 L N -0.186 121.150 121.223 0.188 0.000 1.955 135 L HA -0.156 4.184 4.340 0.001 0.000 0.213 135 L C 2.460 179.338 176.870 0.014 0.000 1.072 135 L CA 2.268 57.191 54.840 0.139 0.000 0.755 135 L CB -0.498 41.585 42.059 0.040 0.000 0.888 135 L HN 0.196 nan 8.230 nan 0.000 0.432 136 V N -0.953 118.964 119.914 0.006 0.000 2.278 136 V HA -0.338 3.782 4.120 0.001 0.000 0.251 136 V C 2.496 178.577 176.094 -0.022 0.000 1.062 136 V CA 1.945 64.238 62.300 -0.012 0.000 1.038 136 V CB -0.893 30.928 31.823 -0.003 0.000 0.646 136 V HN 0.495 nan 8.190 nan 0.000 0.447 137 V N -0.525 119.373 119.914 -0.027 0.000 2.358 137 V HA -0.188 3.932 4.120 0.001 0.000 0.246 137 V C 2.621 178.687 176.094 -0.046 0.000 1.047 137 V CA 2.077 64.347 62.300 -0.049 0.000 1.035 137 V CB -0.288 31.481 31.823 -0.090 0.000 0.658 137 V HN 0.583 nan 8.190 nan 0.000 0.452 138 E N -0.411 119.777 120.200 -0.019 0.000 2.072 138 E HA -0.159 4.191 4.350 0.001 0.000 0.191 138 E C 2.086 178.652 176.600 -0.057 0.000 0.985 138 E CA 1.263 57.646 56.400 -0.029 0.000 0.801 138 E CB -0.330 29.394 29.700 0.040 0.000 0.750 138 E HN 0.477 nan 8.360 nan 0.000 0.452 139 L N 0.674 121.860 121.223 -0.062 0.000 2.027 139 L HA -0.140 4.200 4.340 0.001 0.000 0.206 139 L C 2.417 179.265 176.870 -0.037 0.000 1.074 139 L CA 1.212 56.015 54.840 -0.062 0.000 0.745 139 L CB -0.673 41.343 42.059 -0.071 0.000 0.898 139 L HN -0.089 nan 8.230 nan 0.000 0.433 140 V N -0.479 119.416 119.914 -0.031 0.000 2.332 140 V HA -0.312 3.808 4.120 0.001 0.000 0.248 140 V C 2.467 178.553 176.094 -0.013 0.000 1.055 140 V CA 1.998 64.287 62.300 -0.019 0.000 1.038 140 V CB -0.532 31.280 31.823 -0.018 0.000 0.651 140 V HN 0.395 nan 8.190 nan 0.000 0.450 141 L N -0.502 120.702 121.223 -0.031 0.000 2.179 141 L HA -0.070 4.271 4.340 0.001 0.000 0.208 141 L C 2.581 179.446 176.870 -0.008 0.000 1.096 141 L CA 1.124 55.942 54.840 -0.037 0.000 0.779 141 L CB -0.535 41.468 42.059 -0.094 0.000 0.922 141 L HN 0.307 nan 8.230 nan 0.000 0.443 142 S N 0.499 116.192 115.700 -0.012 0.000 2.348 142 S HA -0.179 4.291 4.470 0.001 0.000 0.221 142 S C 2.277 176.927 174.600 0.084 0.000 1.033 142 S CA 1.219 59.445 58.200 0.043 0.000 1.010 142 S CB -0.401 62.799 63.200 0.000 0.000 0.891 142 S HN 0.477 nan 8.310 nan 0.000 0.442 143 A N 1.865 124.706 122.820 0.036 0.000 1.873 143 A HA -0.045 4.276 4.320 0.001 0.000 0.218 143 A C 2.402 180.016 177.584 0.051 0.000 1.193 143 A CA 2.005 54.059 52.037 0.028 0.000 0.629 143 A CB -1.673 17.331 19.000 0.007 0.000 0.826 143 A HN 0.534 nan 8.150 nan 0.000 0.447 144 G N -1.465 107.372 108.800 0.062 0.000 2.440 144 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 144 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 144 G C 1.425 176.413 174.900 0.147 0.000 1.154 144 G CA 1.219 46.369 45.100 0.082 0.000 0.767 144 G HN 0.416 nan 8.290 nan 0.000 0.552 145 F N 1.203 121.138 119.950 -0.025 0.000 2.065 145 F HA -0.052 4.475 4.527 0.000 0.000 0.298 145 F C 2.392 178.179 175.800 -0.021 0.000 1.112 145 F CA 1.155 59.138 58.000 -0.028 0.000 1.212 145 F CB -0.639 38.330 39.000 -0.051 0.000 0.975 145 F HN 0.066 nan 8.300 nan 0.000 0.476 146 L N -0.555 120.632 121.223 -0.060 0.000 2.156 146 L HA -0.125 4.216 4.340 0.001 0.000 0.208 146 L C 2.507 179.378 176.870 0.000 0.000 1.095 146 L CA 0.719 55.487 54.840 -0.121 0.000 0.770 146 L CB -0.807 41.238 42.059 -0.023 0.000 0.914 146 L HN 0.193 nan 8.230 nan 0.000 0.439 147 L N -0.876 120.351 121.223 0.006 0.000 2.013 147 L HA -0.281 4.059 4.340 0.001 0.000 0.212 147 L C 2.336 179.184 176.870 -0.037 0.000 1.073 147 L CA 1.409 56.261 54.840 0.020 0.000 0.753 147 L CB -0.078 42.020 42.059 0.064 0.000 0.890 147 L HN 0.082 nan 8.230 nan 0.000 0.432 148 V N -0.136 119.764 119.914 -0.022 0.000 2.453 148 V HA -0.267 3.854 4.120 0.001 0.000 0.247 148 V C 2.298 178.315 176.094 -0.130 0.000 1.048 148 V CA 1.632 63.913 62.300 -0.031 0.000 1.049 148 V CB -0.267 31.593 31.823 0.062 0.000 0.672 148 V HN 0.368 nan 8.190 nan 0.000 0.457 149 I N -0.242 120.190 120.570 -0.231 0.000 2.142 149 I HA -0.252 3.919 4.170 0.001 0.000 0.240 149 I C 2.569 178.474 176.117 -0.354 0.000 1.078 149 I CA 1.891 62.989 61.300 -0.336 0.000 1.343 149 I CB -0.552 37.139 38.000 -0.515 0.000 1.046 149 I HN 0.334 nan 8.210 nan 0.000 0.405 150 H N 0.478 119.278 119.070 -0.450 0.000 2.321 150 H HA -0.112 4.444 4.556 0.000 0.000 0.300 150 H C 2.319 177.141 175.328 -0.843 0.000 1.087 150 H CA 1.829 57.498 56.048 -0.631 0.000 1.319 150 H CB -0.698 28.590 29.762 -0.791 0.000 1.379 150 H HN 0.336 nan 8.280 nan 0.000 0.501 151 G N -0.008 108.339 108.800 -0.755 0.000 2.421 151 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 151 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 151 G C 1.921 176.746 174.900 -0.126 0.000 1.171 151 G CA 0.982 45.833 45.100 -0.416 0.000 0.775 151 G HN 0.535 nan 8.290 nan 0.000 0.543 152 A N 0.513 123.262 122.820 -0.117 0.000 1.972 152 A HA 0.017 4.337 4.320 0.001 0.000 0.219 152 A C 2.426 179.984 177.584 -0.043 0.000 1.169 152 A CA 2.452 54.461 52.037 -0.046 0.000 0.635 152 A CB -0.727 18.248 19.000 -0.041 0.000 0.810 152 A HN 0.522 nan 8.150 nan 0.000 0.446 153 T N -2.101 112.387 114.554 -0.110 0.000 3.122 153 T HA 0.113 4.463 4.350 0.001 0.000 0.250 153 T C 0.420 175.098 174.700 -0.036 0.000 1.067 153 T CA -0.002 62.050 62.100 -0.080 0.000 0.966 153 T CB -0.310 68.473 68.868 -0.142 0.000 1.002 153 T HN 0.400 nan 8.240 nan 0.000 0.542 154 D N 2.283 122.681 120.400 -0.003 0.000 2.515 154 D HA -0.074 4.566 4.640 0.001 0.000 0.232 154 D C 1.246 177.613 176.300 0.111 0.000 1.157 154 D CA 0.210 54.281 54.000 0.118 0.000 0.871 154 D CB 0.897 41.840 40.800 0.239 0.000 1.200 154 D HN 0.324 nan 8.370 nan 0.000 0.466 155 K N 2.749 123.224 120.400 0.124 0.000 2.152 155 K HA -0.186 4.134 4.320 0.001 0.000 0.206 155 K C 1.490 178.011 176.600 -0.132 0.000 1.048 155 K CA 1.255 57.531 56.287 -0.019 0.000 0.933 155 K CB -0.130 32.330 32.500 -0.066 0.000 0.721 155 K HN 0.404 nan 8.250 nan 0.000 0.447 156 F N 0.714 120.699 119.950 0.058 0.000 2.765 156 F HA 0.282 4.809 4.527 0.001 0.000 0.302 156 F C 0.806 176.634 175.800 0.047 0.000 1.111 156 F CA -0.195 57.834 58.000 0.049 0.000 1.359 156 F CB 0.459 39.486 39.000 0.046 0.000 1.097 156 F HN -0.016 nan 8.300 nan 0.000 0.577 157 A N 0.734 123.666 122.820 0.187 0.000 2.309 157 A HA 0.532 4.852 4.320 0.001 0.000 0.298 157 A C -2.185 175.461 177.584 0.103 0.000 1.165 157 A CA -1.527 50.587 52.037 0.129 0.000 0.821 157 A CB -0.295 18.769 19.000 0.107 0.000 1.102 157 A HN -0.078 nan 8.150 nan 0.000 0.500 158 P HA 0.211 nan 4.420 nan 0.000 0.262 158 P C -0.176 177.279 177.300 0.258 0.000 1.182 158 P CA 0.451 63.626 63.100 0.124 0.000 0.761 158 P CB 0.535 32.225 31.700 -0.017 0.000 0.795 159 A N 3.118 126.082 122.820 0.241 0.000 2.409 159 A HA 0.509 4.829 4.320 0.001 0.000 0.267 159 A C 1.467 179.182 177.584 0.219 0.000 1.127 159 A CA 0.610 52.760 52.037 0.188 0.000 0.795 159 A CB -0.697 18.370 19.000 0.111 0.000 1.061 159 A HN 0.839 nan 8.150 nan 0.000 0.502 160 G N 1.059 109.957 108.800 0.163 0.000 2.259 160 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 160 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 160 G C 0.625 175.567 174.900 0.071 0.000 1.001 160 G CA 0.538 45.690 45.100 0.087 0.000 0.627 160 G HN 0.656 nan 8.290 nan 0.000 0.501 161 F N 1.890 121.903 119.950 0.105 0.000 2.615 161 F HA 0.409 4.937 4.527 0.000 0.000 0.297 161 F C 2.851 178.657 175.800 0.010 0.000 1.124 161 F CA 1.292 59.353 58.000 0.102 0.000 1.451 161 F CB -0.119 38.932 39.000 0.086 0.000 1.103 161 F HN 0.329 nan 8.300 nan 0.000 0.569 162 A N 1.140 124.043 122.820 0.139 0.000 1.929 162 A HA -0.252 4.068 4.320 0.001 0.000 0.221 162 A C -0.206 177.330 177.584 -0.081 0.000 1.211 162 A CA 2.222 54.270 52.037 0.018 0.000 0.657 162 A CB -2.002 16.988 19.000 -0.017 0.000 0.827 162 A HN 0.228 nan 8.150 nan 0.000 0.462 163 P HA -0.100 nan 4.420 nan 0.000 0.216 163 P C 1.354 178.548 177.300 -0.177 0.000 1.153 163 P CA 1.023 63.881 63.100 -0.404 0.000 0.848 163 P CB -0.145 30.822 31.700 -1.223 0.000 0.787 164 I N -0.314 120.207 120.570 -0.082 0.000 2.163 164 I HA -0.282 3.889 4.170 0.001 0.000 0.243 164 I C 2.395 178.577 176.117 0.109 0.000 1.085 164 I CA 1.728 63.094 61.300 0.111 0.000 1.347 164 I CB -1.049 37.089 38.000 0.229 0.000 1.044 164 I HN -0.105 nan 8.210 nan 0.000 0.408 165 A N 0.740 123.622 122.820 0.104 0.000 1.940 165 A HA -0.178 4.142 4.320 0.001 0.000 0.219 165 A C 2.325 179.971 177.584 0.103 0.000 1.176 165 A CA 1.769 53.864 52.037 0.098 0.000 0.631 165 A CB -0.776 18.271 19.000 0.080 0.000 0.814 165 A HN 0.441 nan 8.150 nan 0.000 0.446 166 I N -1.212 119.414 120.570 0.094 0.000 2.429 166 I HA -0.039 4.131 4.170 0.001 0.000 0.247 166 I C 2.769 179.037 176.117 0.250 0.000 1.099 166 I CA 0.818 62.221 61.300 0.170 0.000 1.422 166 I CB -0.962 37.101 38.000 0.105 0.000 1.112 166 I HN 0.369 nan 8.210 nan 0.000 0.430 167 G N 1.901 110.812 108.800 0.184 0.000 2.491 167 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 167 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 167 G C 1.721 176.719 174.900 0.164 0.000 1.180 167 G CA 0.726 45.941 45.100 0.191 0.000 0.774 167 G HN 0.228 nan 8.290 nan 0.000 0.562 168 L N 0.711 122.018 121.223 0.140 0.000 2.042 168 L HA -0.123 4.217 4.340 0.001 0.000 0.210 168 L C 3.485 180.419 176.870 0.107 0.000 1.076 168 L CA 1.032 55.942 54.840 0.116 0.000 0.749 168 L CB -0.638 41.486 42.059 0.108 0.000 0.893 168 L HN 0.340 nan 8.230 nan 0.000 0.432 169 A N 0.309 123.208 122.820 0.131 0.000 1.903 169 A HA -0.294 4.027 4.320 0.001 0.000 0.219 169 A C 2.240 179.850 177.584 0.043 0.000 1.191 169 A CA 2.254 54.368 52.037 0.127 0.000 0.638 169 A CB -0.851 18.297 19.000 0.247 0.000 0.823 169 A HN 0.341 nan 8.150 nan 0.000 0.451 170 L N -0.569 120.666 121.223 0.020 0.000 1.994 170 L HA -0.121 4.219 4.340 0.001 0.000 0.208 170 L C 2.577 179.490 176.870 0.071 0.000 1.071 170 L CA 2.823 57.614 54.840 -0.081 0.000 0.745 170 L CB -1.106 40.939 42.059 -0.024 0.000 0.892 170 L HN 0.413 nan 8.230 nan 0.000 0.431 171 T N 0.092 114.693 114.554 0.078 0.000 2.624 171 T HA -0.288 4.062 4.350 0.001 0.000 0.268 171 T C 1.793 176.512 174.700 0.030 0.000 1.041 171 T CA 2.121 64.247 62.100 0.043 0.000 1.159 171 T CB -0.584 68.317 68.868 0.056 0.000 0.863 171 T HN 0.389 nan 8.240 nan 0.000 0.434 172 L N 0.991 122.241 121.223 0.046 0.000 1.990 172 L HA -0.083 4.258 4.340 0.001 0.000 0.213 172 L C 2.209 179.103 176.870 0.040 0.000 1.072 172 L CA 1.721 56.585 54.840 0.040 0.000 0.755 172 L CB -0.779 41.306 42.059 0.044 0.000 0.889 172 L HN 0.272 nan 8.230 nan 0.000 0.432 173 I N 0.158 120.751 120.570 0.039 0.000 2.300 173 I HA -0.292 3.879 4.170 0.001 0.000 0.252 173 I C 2.432 178.683 176.117 0.225 0.000 1.119 173 I CA 1.618 62.947 61.300 0.048 0.000 1.384 173 I CB -1.018 36.917 38.000 -0.109 0.000 1.062 173 I HN 0.499 nan 8.210 nan 0.000 0.426 174 G N 0.257 109.196 108.800 0.232 0.000 2.394 174 G HA2 -0.134 3.827 3.960 0.001 0.000 0.215 174 G HA3 -0.134 3.827 3.960 0.001 0.000 0.215 174 G C 1.670 176.534 174.900 -0.061 0.000 1.165 174 G CA 0.268 45.285 45.100 -0.138 0.000 0.784 174 G HN 0.256 nan 8.290 nan 0.000 0.535 175 L N 0.013 121.226 121.223 -0.016 0.000 1.990 175 L HA -0.143 4.197 4.340 0.001 0.000 0.213 175 L C 2.892 179.773 176.870 0.019 0.000 1.072 175 L CA 1.183 56.032 54.840 0.015 0.000 0.755 175 L CB -0.368 41.707 42.059 0.027 0.000 0.889 175 L HN 0.234 nan 8.230 nan 0.000 0.432 176 I N -0.846 119.734 120.570 0.018 0.000 2.163 176 I HA -0.254 3.917 4.170 0.001 0.000 0.240 176 I C 2.582 178.678 176.117 -0.036 0.000 1.081 176 I CA 1.743 63.041 61.300 -0.004 0.000 1.353 176 I CB -0.253 37.741 38.000 -0.011 0.000 1.054 176 I HN 0.292 nan 8.210 nan 0.000 0.407 177 S N -0.025 115.666 115.700 -0.016 0.000 2.511 177 S HA 0.175 4.645 4.470 0.001 0.000 0.214 177 S C 1.869 176.419 174.600 -0.084 0.000 0.997 177 S CA -0.224 57.939 58.200 -0.063 0.000 0.908 177 S CB -0.407 62.745 63.200 -0.080 0.000 0.803 177 S HN 0.328 nan 8.310 nan 0.000 0.504 178 I N 2.332 122.838 120.570 -0.105 0.000 2.248 178 I HA -0.082 4.088 4.170 0.001 0.000 0.248 178 I C -1.008 174.873 176.117 -0.393 0.000 1.107 178 I CA 1.175 62.288 61.300 -0.311 0.000 1.373 178 I CB -1.035 36.577 38.000 -0.648 0.000 1.055 178 I HN 0.305 nan 8.210 nan 0.000 0.418 179 P HA -0.019 nan 4.420 nan 0.000 0.236 179 P C 1.545 178.826 177.300 -0.032 0.000 1.177 179 P CA 0.787 63.838 63.100 -0.080 0.000 0.773 179 P CB 0.226 31.978 31.700 0.086 0.000 0.878 180 V N -0.846 118.944 119.914 -0.207 0.000 2.521 180 V HA -0.036 4.085 4.120 0.001 0.000 0.239 180 V C 1.915 177.985 176.094 -0.040 0.000 1.053 180 V CA 2.232 64.366 62.300 -0.277 0.000 1.073 180 V CB -1.308 30.211 31.823 -0.507 0.000 0.746 180 V HN 0.189 nan 8.190 nan 0.000 0.476 181 T N -3.961 110.575 114.554 -0.030 0.000 3.132 181 T HA 0.209 4.559 4.350 0.001 0.000 0.274 181 T C 0.814 175.484 174.700 -0.050 0.000 1.011 181 T CA 0.226 62.362 62.100 0.060 0.000 0.899 181 T CB -0.251 68.735 68.868 0.196 0.000 1.089 181 T HN 0.256 nan 8.240 nan 0.000 0.543 182 N N 1.115 119.777 118.700 -0.063 0.000 2.681 182 N HA -0.236 4.504 4.740 0.001 0.000 0.250 182 N C -0.209 175.294 175.510 -0.013 0.000 1.133 182 N CA 1.036 54.041 53.050 -0.076 0.000 0.732 182 N CB -2.067 36.418 38.487 -0.004 0.000 1.107 182 N HN 0.887 nan 8.380 nan 0.000 0.559 183 F N -1.975 117.816 119.950 -0.265 0.000 2.137 183 F HA -0.212 4.315 4.527 0.001 0.000 0.491 183 F C 0.573 176.114 175.800 -0.432 0.000 1.255 183 F CA 1.158 58.943 58.000 -0.358 0.000 1.583 183 F CB -1.297 37.432 39.000 -0.452 0.000 2.521 183 F HN 0.061 nan 8.300 nan 0.000 0.727 184 S N 3.511 118.702 115.700 -0.848 0.000 3.884 184 S HA 0.304 4.775 4.470 0.001 0.000 0.174 184 S C 1.188 175.339 174.600 -0.748 0.000 0.872 184 S CA 1.085 58.871 58.200 -0.691 0.000 1.015 184 S CB -0.251 62.765 63.200 -0.306 0.000 1.395 184 S HN 2.218 nan 8.310 nan 0.000 0.737 185 V N 2.048 121.694 119.914 -0.445 0.000 4.842 185 V HA -0.125 3.996 4.120 0.001 0.000 0.241 185 V C -0.652 175.300 176.094 -0.237 0.000 0.638 185 V CA 1.439 63.558 62.300 -0.300 0.000 0.729 185 V CB -2.520 29.103 31.823 -0.333 0.000 0.619 185 V HN 0.645 nan 8.190 nan 0.000 0.925 186 N N 0.479 119.041 118.700 -0.230 0.000 2.976 186 N HA 0.377 5.118 4.740 0.001 0.000 0.220 186 N C -1.591 173.753 175.510 -0.276 0.000 1.428 186 N CA -0.897 52.037 53.050 -0.193 0.000 0.748 186 N CB 1.812 40.212 38.487 -0.144 0.000 1.484 186 N HN 0.197 nan 8.380 nan 0.000 0.578 187 P HA -0.135 nan 4.420 nan 0.000 0.217 187 P C 1.129 178.011 177.300 -0.696 0.000 1.151 187 P CA 1.444 63.962 63.100 -0.970 0.000 0.849 187 P CB 0.362 30.824 31.700 -2.063 0.000 0.787 188 A N 0.155 122.724 122.820 -0.417 0.000 1.908 188 A HA -0.241 4.079 4.320 0.001 0.000 0.218 188 A C 2.457 180.071 177.584 0.051 0.000 1.181 188 A CA 1.695 53.701 52.037 -0.052 0.000 0.627 188 A CB -1.160 17.866 19.000 0.042 0.000 0.818 188 A HN 0.018 nan 8.150 nan 0.000 0.445 189 R N 0.401 120.910 120.500 0.015 0.000 2.081 189 R HA -0.086 4.254 4.340 0.001 0.000 0.235 189 R C 2.042 178.377 176.300 0.058 0.000 1.131 189 R CA 2.156 58.303 56.100 0.078 0.000 0.960 189 R CB -0.775 29.570 30.300 0.075 0.000 0.856 189 R HN 0.474 nan 8.270 nan 0.000 0.436 190 S N 0.168 115.854 115.700 -0.023 0.000 2.402 190 S HA -0.067 4.404 4.470 0.001 0.000 0.229 190 S C 1.895 176.553 174.600 0.097 0.000 1.021 190 S CA 1.657 59.843 58.200 -0.023 0.000 0.974 190 S CB -0.231 62.919 63.200 -0.083 0.000 0.800 190 S HN 0.449 nan 8.310 nan 0.000 0.484 191 T N 2.632 117.293 114.554 0.178 0.000 2.737 191 T HA -0.013 4.337 4.350 0.001 0.000 0.265 191 T C 2.258 177.082 174.700 0.206 0.000 1.038 191 T CA 1.196 63.450 62.100 0.257 0.000 1.144 191 T CB -0.603 68.500 68.868 0.392 0.000 0.866 191 T HN 0.471 nan 8.240 nan 0.000 0.434 192 A N 1.424 124.376 122.820 0.220 0.000 1.903 192 A HA -0.130 4.190 4.320 0.001 0.000 0.219 192 A C 2.578 180.400 177.584 0.398 0.000 1.191 192 A CA 2.330 54.536 52.037 0.281 0.000 0.638 192 A CB -0.981 18.174 19.000 0.259 0.000 0.823 192 A HN 0.545 nan 8.150 nan 0.000 0.451 193 V N -3.829 116.290 119.914 0.342 0.000 3.471 193 V HA 0.416 4.536 4.120 0.001 0.000 0.258 193 V C 2.327 178.625 176.094 0.341 0.000 1.192 193 V CA 0.986 63.586 62.300 0.500 0.000 1.116 193 V CB -0.806 31.210 31.823 0.322 0.000 0.792 193 V HN 0.502 nan 8.190 nan 0.000 0.459 194 A N 1.482 124.387 122.820 0.142 0.000 1.902 194 A HA -0.068 4.253 4.320 0.001 0.000 0.217 194 A C 2.122 179.678 177.584 -0.047 0.000 1.181 194 A CA 2.184 54.217 52.037 -0.006 0.000 0.623 194 A CB -0.684 18.329 19.000 0.021 0.000 0.818 194 A HN 0.539 nan 8.150 nan 0.000 0.443 195 I N -1.739 118.803 120.570 -0.046 0.000 2.194 195 I HA -0.295 3.875 4.170 0.001 0.000 0.246 195 I C 2.164 178.046 176.117 -0.392 0.000 1.093 195 I CA 1.573 62.727 61.300 -0.243 0.000 1.355 195 I CB -0.343 37.445 38.000 -0.353 0.000 1.046 195 I HN 0.327 nan 8.210 nan 0.000 0.413 196 F N -0.336 119.536 119.950 -0.129 0.000 2.335 196 F HA -0.083 4.445 4.527 0.001 0.000 0.296 196 F C 2.609 178.231 175.800 -0.297 0.000 1.091 196 F CA 0.793 58.596 58.000 -0.327 0.000 1.399 196 F CB -0.524 38.182 39.000 -0.491 0.000 1.067 196 F HN 0.029 nan 8.300 nan 0.000 0.520 197 Q N 0.901 120.689 119.800 -0.020 0.000 2.084 197 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 197 Q C 1.906 177.782 176.000 -0.206 0.000 0.978 197 Q CA 1.453 57.172 55.803 -0.139 0.000 0.844 197 Q CB -0.652 27.925 28.738 -0.269 0.000 0.898 197 Q HN 0.503 nan 8.270 nan 0.000 0.426 198 G N -0.578 108.099 108.800 -0.205 0.000 2.168 198 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 198 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 198 G C 0.393 175.198 174.900 -0.159 0.000 0.997 198 G CA 1.056 46.050 45.100 -0.176 0.000 0.708 198 G HN 0.760 nan 8.290 nan 0.000 0.520 199 G N -0.934 107.724 108.800 -0.237 0.000 3.366 199 G HA2 0.501 4.461 3.960 0.001 0.000 0.179 199 G HA3 0.501 4.461 3.960 0.001 0.000 0.179 199 G C 1.227 176.025 174.900 -0.170 0.000 1.143 199 G CA 0.428 45.425 45.100 -0.173 0.000 0.810 199 G HN 0.673 nan 8.290 nan 0.000 0.697 200 W N 1.028 122.274 121.300 -0.090 0.000 2.313 200 W HA -0.021 4.639 4.660 0.001 0.000 0.293 200 W C 1.847 178.295 176.519 -0.118 0.000 1.216 200 W CA 1.682 58.940 57.345 -0.146 0.000 1.223 200 W CB -1.193 27.992 29.460 -0.459 0.000 1.138 200 W HN 0.375 nan 8.180 nan 0.000 0.535 201 A N 1.712 124.038 122.820 -0.824 0.000 1.972 201 A HA -0.087 4.233 4.320 0.001 0.000 0.219 201 A C 2.307 179.812 177.584 -0.131 0.000 1.169 201 A CA 1.730 53.398 52.037 -0.616 0.000 0.635 201 A CB -0.982 17.471 19.000 -0.912 0.000 0.810 201 A HN 0.381 nan 8.150 nan 0.000 0.446 202 L N -0.831 120.325 121.223 -0.112 0.000 2.156 202 L HA -0.135 4.205 4.340 0.001 0.000 0.208 202 L C 2.476 179.437 176.870 0.150 0.000 1.095 202 L CA 1.153 56.011 54.840 0.028 0.000 0.770 202 L CB -0.455 41.595 42.059 -0.015 0.000 0.914 202 L HN 0.474 nan 8.230 nan 0.000 0.439 203 E N -0.164 120.139 120.200 0.171 0.000 2.150 203 E HA -0.211 4.139 4.350 0.001 0.000 0.193 203 E C 1.761 178.632 176.600 0.452 0.000 0.985 203 E CA 0.905 57.471 56.400 0.277 0.000 0.814 203 E CB 0.055 29.905 29.700 0.249 0.000 0.752 203 E HN 0.602 nan 8.360 nan 0.000 0.466 204 Q N -0.024 120.012 119.800 0.393 0.000 2.319 204 Q HA 0.049 4.390 4.340 0.001 0.000 0.209 204 Q C 1.897 178.066 176.000 0.282 0.000 0.884 204 Q CA -0.191 55.828 55.803 0.361 0.000 0.938 204 Q CB 0.305 29.184 28.738 0.236 0.000 1.098 204 Q HN 0.131 nan 8.270 nan 0.000 0.517 205 L N 2.350 123.805 121.223 0.387 0.000 2.051 205 L HA -0.209 4.131 4.340 0.001 0.000 0.214 205 L C 2.186 179.357 176.870 0.502 0.000 1.076 205 L CA 1.946 57.056 54.840 0.450 0.000 0.758 205 L CB -0.940 41.344 42.059 0.376 0.000 0.890 205 L HN 0.538 nan 8.230 nan 0.000 0.433 206 W N -1.201 120.355 121.300 0.427 0.000 2.308 206 W HA -0.344 4.316 4.660 0.000 0.000 0.301 206 W C 2.190 178.917 176.519 0.348 0.000 1.220 206 W CA 1.219 58.767 57.345 0.338 0.000 1.240 206 W CB -1.887 27.694 29.460 0.201 0.000 1.142 206 W HN 0.294 nan 8.180 nan 0.000 0.521 207 F N 1.432 120.717 119.950 -1.108 0.000 2.095 207 F HA -0.149 4.378 4.527 0.001 0.000 0.298 207 F C 1.899 177.318 175.800 -0.635 0.000 1.104 207 F CA 1.956 59.193 58.000 -1.272 0.000 1.232 207 F CB -0.931 37.196 39.000 -1.456 0.000 0.987 207 F HN -0.259 nan 8.300 nan 0.000 0.475 208 F N -2.048 117.998 119.950 0.159 0.000 2.804 208 F HA 0.028 4.555 4.527 0.000 0.000 0.303 208 F C 1.088 176.884 175.800 -0.006 0.000 1.154 208 F CA 0.038 58.099 58.000 0.102 0.000 1.401 208 F CB -0.801 38.254 39.000 0.091 0.000 1.106 208 F HN 0.012 nan 8.300 nan 0.000 0.568 209 W N -1.345 120.029 121.300 0.123 0.000 2.678 209 W HA 0.061 4.722 4.660 0.001 0.000 0.282 209 W C 2.194 178.723 176.519 0.017 0.000 1.137 209 W CA 0.686 58.088 57.345 0.096 0.000 1.515 209 W CB -0.854 28.689 29.460 0.138 0.000 1.101 209 W HN -0.372 nan 8.180 nan 0.000 0.564 210 V N 0.293 120.347 119.914 0.232 0.000 2.255 210 V HA -0.315 3.805 4.120 0.001 0.000 0.247 210 V C 1.875 177.911 176.094 -0.096 0.000 1.051 210 V CA 1.918 64.270 62.300 0.085 0.000 1.018 210 V CB -1.360 30.531 31.823 0.113 0.000 0.641 210 V HN 0.012 nan 8.190 nan 0.000 0.445 211 V N 0.394 120.105 119.914 -0.338 0.000 2.261 211 V HA -0.128 3.992 4.120 0.001 0.000 0.246 211 V C 0.046 176.025 176.094 -0.192 0.000 1.047 211 V CA 2.504 64.561 62.300 -0.405 0.000 1.015 211 V CB -1.953 29.401 31.823 -0.782 0.000 0.642 211 V HN 0.534 nan 8.190 nan 0.000 0.446 212 P HA -0.044 nan 4.420 nan 0.000 0.223 212 P C 1.701 178.984 177.300 -0.028 0.000 1.151 212 P CA 1.292 64.350 63.100 -0.070 0.000 0.787 212 P CB -0.000 31.659 31.700 -0.068 0.000 0.788 213 I N -1.352 119.216 120.570 -0.003 0.000 2.233 213 I HA -0.164 4.007 4.170 0.001 0.000 0.243 213 I C 2.237 178.385 176.117 0.052 0.000 1.093 213 I CA 1.062 62.392 61.300 0.050 0.000 1.380 213 I CB -0.607 37.462 38.000 0.114 0.000 1.067 213 I HN -0.202 nan 8.210 nan 0.000 0.413 214 V N 1.011 120.939 119.914 0.024 0.000 2.295 214 V HA -0.250 3.871 4.120 0.001 0.000 0.246 214 V C 2.584 178.681 176.094 0.005 0.000 1.049 214 V CA 2.301 64.612 62.300 0.017 0.000 1.024 214 V CB -1.366 30.447 31.823 -0.017 0.000 0.648 214 V HN 0.586 nan 8.190 nan 0.000 0.447 215 G N -0.146 108.642 108.800 -0.020 0.000 2.469 215 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 215 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 215 G C 1.619 176.524 174.900 0.009 0.000 1.150 215 G CA 1.054 46.145 45.100 -0.015 0.000 0.763 215 G HN 0.605 nan 8.290 nan 0.000 0.561 216 G N 0.857 109.671 108.800 0.024 0.000 2.422 216 G HA2 -0.128 3.832 3.960 0.001 0.000 0.218 216 G HA3 -0.128 3.832 3.960 0.001 0.000 0.218 216 G C 1.773 176.700 174.900 0.045 0.000 1.146 216 G CA 0.855 45.977 45.100 0.036 0.000 0.769 216 G HN 0.455 nan 8.290 nan 0.000 0.547 217 I N 0.639 121.248 120.570 0.064 0.000 2.142 217 I HA -0.139 4.032 4.170 0.001 0.000 0.240 217 I C 2.657 178.776 176.117 0.004 0.000 1.078 217 I CA 0.865 62.205 61.300 0.068 0.000 1.343 217 I CB -0.241 37.828 38.000 0.117 0.000 1.046 217 I HN 0.101 nan 8.210 nan 0.000 0.405 218 I N 0.765 121.335 120.570 0.001 0.000 2.248 218 I HA -0.293 3.877 4.170 0.001 0.000 0.248 218 I C 2.560 178.655 176.117 -0.036 0.000 1.107 218 I CA 1.795 63.083 61.300 -0.019 0.000 1.373 218 I CB -0.905 37.086 38.000 -0.015 0.000 1.055 218 I HN 0.358 nan 8.210 nan 0.000 0.418 219 G N 0.187 108.968 108.800 -0.031 0.000 2.394 219 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 219 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 219 G C 1.713 176.524 174.900 -0.147 0.000 1.176 219 G CA 0.688 45.758 45.100 -0.049 0.000 0.786 219 G HN 0.476 nan 8.290 nan 0.000 0.533 220 G N 1.102 109.793 108.800 -0.181 0.000 2.476 220 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 220 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 220 G C 1.821 176.536 174.900 -0.309 0.000 1.164 220 G CA 0.949 45.811 45.100 -0.398 0.000 0.768 220 G HN 0.418 nan 8.290 nan 0.000 0.560 221 L N -0.106 121.016 121.223 -0.168 0.000 2.056 221 L HA 0.033 4.374 4.340 0.001 0.000 0.207 221 L C 2.852 179.653 176.870 -0.115 0.000 1.078 221 L CA 0.552 55.312 54.840 -0.134 0.000 0.749 221 L CB -0.372 41.628 42.059 -0.098 0.000 0.901 221 L HN 0.173 nan 8.230 nan 0.000 0.433 222 I N -1.357 119.157 120.570 -0.093 0.000 2.208 222 I HA -0.357 3.813 4.170 0.001 0.000 0.245 222 I C 2.522 178.596 176.117 -0.071 0.000 1.097 222 I CA 1.659 62.919 61.300 -0.067 0.000 1.363 222 I CB -0.288 37.690 38.000 -0.036 0.000 1.051 222 I HN 0.157 nan 8.210 nan 0.000 0.413 223 Y N 1.224 121.403 120.300 -0.201 0.000 2.133 223 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 223 Y C 2.883 178.690 175.900 -0.154 0.000 1.134 223 Y CA 1.628 59.619 58.100 -0.183 0.000 1.133 223 Y CB -0.186 38.124 38.460 -0.250 0.000 0.987 223 Y HN -0.069 nan 8.280 nan 0.000 0.502 224 R N -0.161 120.301 120.500 -0.063 0.000 2.094 224 R HA -0.198 4.143 4.340 0.001 0.000 0.239 224 R C 2.179 178.414 176.300 -0.108 0.000 1.137 224 R CA 2.505 58.571 56.100 -0.058 0.000 0.943 224 R CB -0.771 29.479 30.300 -0.083 0.000 0.850 224 R HN 0.575 nan 8.270 nan 0.000 0.433 225 T N -0.975 113.509 114.554 -0.117 0.000 2.735 225 T HA -0.060 4.290 4.350 0.001 0.000 0.256 225 T C 2.072 176.697 174.700 -0.125 0.000 1.042 225 T CA 0.683 62.719 62.100 -0.106 0.000 1.147 225 T CB -0.416 68.398 68.868 -0.089 0.000 0.865 225 T HN 0.094 nan 8.240 nan 0.000 0.421 226 L N 0.842 121.982 121.223 -0.138 0.000 1.973 226 L HA 0.269 4.609 4.340 0.001 0.000 0.208 226 L C 2.667 179.414 176.870 -0.206 0.000 1.073 226 L CA 1.584 56.337 54.840 -0.144 0.000 0.746 226 L CB -0.675 41.313 42.059 -0.119 0.000 0.891 226 L HN 0.270 nan 8.230 nan 0.000 0.433 227 L N -1.834 119.191 121.223 -0.331 0.000 2.307 227 L HA 0.024 4.364 4.340 0.001 0.000 0.211 227 L C 1.851 178.384 176.870 -0.562 0.000 1.099 227 L CA 0.099 54.661 54.840 -0.464 0.000 0.816 227 L CB -0.215 41.492 42.059 -0.586 0.000 0.952 227 L HN 0.302 nan 8.230 nan 0.000 0.455 228 E N 1.555 121.412 120.200 -0.571 0.000 4.032 228 E HA -0.078 4.272 4.350 0.001 0.000 0.574 228 E C 0.279 176.789 176.600 -0.151 0.000 0.258 228 E CA -0.374 55.813 56.400 -0.355 0.000 3.629 228 E CB 0.114 29.733 29.700 -0.135 0.000 2.366 228 E HN 0.127 nan 8.360 nan 0.000 0.316 229 K N 1.538 121.907 120.400 -0.051 0.000 2.364 229 K HA -0.176 4.144 4.320 0.001 0.000 0.265 229 K C -0.304 176.255 176.600 -0.069 0.000 1.189 229 K CA 0.343 56.614 56.287 -0.027 0.000 1.224 229 K CB 0.266 32.767 32.500 0.003 0.000 0.813 229 K HN 0.498 nan 8.250 nan 0.000 0.490 230 R N 0.000 120.447 120.500 -0.088 0.000 2.786 230 R HA 0.000 4.340 4.340 0.001 0.000 0.208 230 R CA 0.000 56.027 56.100 -0.121 0.000 0.921 230 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535