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 3c35_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.371 176.300 0.118 0.000 0.893 4 R CA 0.000 56.168 56.100 0.113 0.000 0.921 4 R CB 0.000 30.386 30.300 0.144 0.000 0.687 5 T N 3.573 118.171 114.554 0.074 0.000 2.749 5 T HA 0.439 4.790 4.350 0.001 0.000 0.287 5 T C 0.276 174.987 174.700 0.019 0.000 0.970 5 T CA -0.532 61.611 62.100 0.071 0.000 0.980 5 T CB 0.654 69.548 68.868 0.044 0.000 0.924 5 T HN 0.185 nan 8.240 nan 0.000 0.456 6 L N 3.975 125.195 121.223 -0.004 0.000 2.334 6 L HA 0.474 4.815 4.340 0.001 0.000 0.277 6 L C -0.078 176.758 176.870 -0.056 0.000 1.075 6 L CA -1.170 53.575 54.840 -0.159 0.000 0.804 6 L CB 0.816 42.580 42.059 -0.491 0.000 1.174 6 L HN 0.380 nan 8.230 nan 0.000 0.438 7 I N 3.767 124.288 120.570 -0.083 0.000 2.325 7 I HA 0.240 4.411 4.170 0.001 0.000 0.291 7 I C 0.117 176.184 176.117 -0.083 0.000 1.019 7 I CA -0.387 60.887 61.300 -0.044 0.000 1.302 7 I CB 1.255 39.233 38.000 -0.036 0.000 1.401 7 I HN 0.157 nan 8.210 nan 0.000 0.485 8 V N 5.503 125.387 119.914 -0.050 0.000 2.384 8 V HA 0.345 4.465 4.120 0.001 0.000 0.287 8 V C 0.414 176.448 176.094 -0.099 0.000 1.020 8 V CA -0.579 61.664 62.300 -0.095 0.000 0.850 8 V CB 1.812 33.585 31.823 -0.083 0.000 0.987 8 V HN 0.837 nan 8.190 nan 0.000 0.436 9 T N 3.542 118.019 114.554 -0.130 0.000 2.882 9 T HA 0.647 4.997 4.350 0.001 0.000 0.287 9 T C -0.218 174.370 174.700 -0.186 0.000 0.992 9 T CA 0.152 62.166 62.100 -0.143 0.000 1.076 9 T CB 1.369 70.155 68.868 -0.136 0.000 0.961 9 T HN 0.940 nan 8.240 nan 0.000 0.490 10 T N 3.243 117.660 114.554 -0.228 0.000 2.665 10 T HA 0.684 5.034 4.350 0.001 0.000 0.303 10 T C -1.893 172.606 174.700 -0.335 0.000 1.334 10 T CA -0.631 61.296 62.100 -0.289 0.000 1.011 10 T CB 1.065 69.739 68.868 -0.323 0.000 1.573 10 T HN 0.695 nan 8.240 nan 0.000 0.492 11 I N 1.329 121.674 120.570 -0.373 0.000 2.841 11 I HA 0.482 4.652 4.170 0.001 0.000 0.298 11 I C -1.259 174.670 176.117 -0.314 0.000 1.304 11 I CA -1.159 59.919 61.300 -0.369 0.000 1.019 11 I CB 1.744 39.428 38.000 -0.526 0.000 1.282 11 I HN 0.598 nan 8.210 nan 0.000 0.432 12 L N 5.531 126.593 121.223 -0.269 0.000 2.477 12 L HA 0.287 4.628 4.340 0.001 0.000 0.272 12 L C -0.587 176.210 176.870 -0.122 0.000 1.157 12 L CA 0.497 55.199 54.840 -0.231 0.000 0.889 12 L CB 0.294 42.205 42.059 -0.246 0.000 1.158 12 L HN 0.501 nan 8.230 nan 0.000 0.473 13 E N 2.646 122.794 120.200 -0.087 0.000 2.415 13 E HA 0.180 4.531 4.350 0.001 0.000 0.302 13 E C -1.222 175.356 176.600 -0.037 0.000 0.907 13 E CA -0.425 55.976 56.400 0.001 0.000 0.798 13 E CB 1.182 30.938 29.700 0.094 0.000 1.315 13 E HN 0.453 nan 8.360 nan 0.000 0.396 14 E N 4.822 124.940 120.200 -0.136 0.000 2.384 14 E HA 0.119 4.470 4.350 0.001 0.000 0.266 14 E C -1.709 174.426 176.600 -0.776 0.000 1.012 14 E CA -1.392 54.781 56.400 -0.379 0.000 0.901 14 E CB 0.858 30.389 29.700 -0.281 0.000 0.967 14 E HN 0.306 nan 8.360 nan 0.000 0.435 15 P HA 0.053 nan 4.420 nan 0.000 0.266 15 P C -0.113 176.746 177.300 -0.734 0.000 1.561 15 P CA 0.142 62.721 63.100 -0.868 0.000 1.089 15 P CB 0.129 31.282 31.700 -0.911 0.000 1.534 16 Y N 0.132 120.207 120.300 -0.375 0.000 2.200 16 Y HA -0.010 4.540 4.550 0.001 0.000 0.290 16 Y C 1.303 177.029 175.900 -0.290 0.000 1.137 16 Y CA 0.969 58.936 58.100 -0.222 0.000 1.163 16 Y CB -0.074 38.312 38.460 -0.123 0.000 0.988 16 Y HN -0.241 nan 8.280 nan 0.000 0.518 17 V N 1.138 120.968 119.914 -0.141 0.000 2.653 17 V HA 0.323 4.443 4.120 0.001 0.000 0.298 17 V C -0.679 175.303 176.094 -0.186 0.000 1.097 17 V CA -0.966 61.211 62.300 -0.205 0.000 0.908 17 V CB 1.630 33.286 31.823 -0.278 0.000 1.024 17 V HN 0.074 nan 8.190 nan 0.000 0.435 18 M N 3.284 122.814 119.600 -0.117 0.000 2.593 18 M HA 0.612 5.092 4.480 0.001 0.000 0.290 18 M C -1.426 174.937 176.300 0.105 0.000 1.244 18 M CA -0.835 54.435 55.300 -0.050 0.000 0.857 18 M CB 2.696 35.286 32.600 -0.016 0.000 1.738 18 M HN 0.457 nan 8.290 nan 0.000 0.461 19 Y N 1.872 122.258 120.300 0.144 0.000 2.544 19 Y HA 0.179 4.729 4.550 0.001 0.000 0.330 19 Y C 0.771 176.708 175.900 0.062 0.000 1.136 19 Y CA 0.080 58.238 58.100 0.097 0.000 1.417 19 Y CB 0.133 38.622 38.460 0.047 0.000 1.229 19 Y HN 0.445 nan 8.280 nan 0.000 0.532 20 R N 2.577 123.208 120.500 0.219 0.000 2.774 20 R HA 0.134 4.475 4.340 0.001 0.000 0.269 20 R C -0.124 176.229 176.300 0.088 0.000 1.068 20 R CA -0.538 55.644 56.100 0.137 0.000 1.180 20 R CB 0.429 30.785 30.300 0.094 0.000 1.077 20 R HN 0.386 nan 8.270 nan 0.000 0.513 21 K N 1.248 121.693 120.400 0.076 0.000 2.211 21 K HA 0.268 4.589 4.320 0.001 0.000 0.275 21 K C -0.487 176.125 176.600 0.019 0.000 1.024 21 K CA -0.080 56.232 56.287 0.042 0.000 0.887 21 K CB 1.793 34.324 32.500 0.051 0.000 1.084 21 K HN 0.514 nan 8.250 nan 0.000 0.463 22 S N 1.447 117.142 115.700 -0.008 0.000 2.547 22 S HA 0.202 4.673 4.470 0.001 0.000 0.270 22 S C -0.278 174.308 174.600 -0.024 0.000 1.150 22 S CA -0.602 57.590 58.200 -0.014 0.000 0.850 22 S CB 1.068 64.252 63.200 -0.027 0.000 1.118 22 S HN 0.479 nan 8.310 nan 0.000 0.461 23 D N 1.610 122.001 120.400 -0.015 0.000 2.264 23 D HA 0.084 4.724 4.640 0.001 0.000 0.208 23 D C 0.620 176.905 176.300 -0.024 0.000 0.966 23 D CA 1.215 55.205 54.000 -0.016 0.000 0.864 23 D CB 0.109 40.904 40.800 -0.007 0.000 0.933 23 D HN 0.637 nan 8.370 nan 0.000 0.499 24 K N -0.207 120.175 120.400 -0.030 0.000 2.352 24 K HA 0.630 4.950 4.320 0.001 0.000 0.240 24 K C -2.954 173.598 176.600 -0.080 0.000 1.017 24 K CA -1.895 54.373 56.287 -0.031 0.000 0.851 24 K CB 1.149 33.653 32.500 0.006 0.000 1.261 24 K HN -0.346 nan 8.250 nan 0.000 0.451 25 P HA 0.130 nan 4.420 nan 0.000 0.268 25 P C -0.959 176.113 177.300 -0.379 0.000 1.205 25 P CA -0.145 62.796 63.100 -0.265 0.000 0.771 25 P CB 0.425 31.959 31.700 -0.276 0.000 0.858 26 L N 2.787 123.698 121.223 -0.519 0.000 2.330 26 L HA 0.539 4.879 4.340 0.001 0.000 0.271 26 L C -0.523 175.930 176.870 -0.695 0.000 1.013 26 L CA -0.790 53.791 54.840 -0.431 0.000 0.816 26 L CB 0.991 42.880 42.059 -0.283 0.000 1.287 26 L HN 0.352 nan 8.230 nan 0.000 0.435 27 Y N -0.182 120.048 120.300 -0.117 0.000 2.524 27 Y HA 0.639 5.190 4.550 0.001 0.000 0.347 27 Y C 0.770 176.613 175.900 -0.095 0.000 1.005 27 Y CA -0.078 57.967 58.100 -0.093 0.000 1.025 27 Y CB 1.961 40.387 38.460 -0.058 0.000 1.275 27 Y HN 0.791 nan 8.280 nan 0.000 0.460 28 G N 2.034 110.885 108.800 0.085 0.000 2.564 28 G HA2 -0.382 3.579 3.960 0.001 0.000 0.273 28 G HA3 -0.382 3.579 3.960 0.001 0.000 0.273 28 G C 0.674 175.588 174.900 0.023 0.000 1.242 28 G CA 0.543 45.685 45.100 0.070 0.000 0.951 28 G HN 0.684 nan 8.290 nan 0.000 0.564 29 N N 0.636 119.390 118.700 0.090 0.000 2.289 29 N HA -0.039 4.701 4.740 0.001 0.000 0.184 29 N C 1.658 177.214 175.510 0.077 0.000 1.016 29 N CA 1.418 54.575 53.050 0.179 0.000 0.872 29 N CB -0.424 38.173 38.487 0.183 0.000 0.973 29 N HN 0.595 nan 8.380 nan 0.000 0.433 30 D N 0.746 121.147 120.400 0.002 0.000 2.311 30 D HA -0.062 4.578 4.640 0.001 0.000 0.212 30 D C 1.585 177.811 176.300 -0.122 0.000 0.972 30 D CA 0.563 54.551 54.000 -0.020 0.000 0.887 30 D CB 0.108 40.910 40.800 0.002 0.000 0.915 30 D HN 0.199 nan 8.370 nan 0.000 0.497 31 R N -1.174 119.116 120.500 -0.351 0.000 2.193 31 R HA -0.012 4.329 4.340 0.001 0.000 0.229 31 R C -0.013 176.053 176.300 -0.389 0.000 1.110 31 R CA 0.524 56.296 56.100 -0.546 0.000 0.988 31 R CB 0.047 29.730 30.300 -1.028 0.000 0.871 31 R HN 0.149 nan 8.270 nan 0.000 0.458 32 F N 0.101 120.129 119.950 0.130 0.000 2.561 32 F HA 0.346 4.873 4.527 0.001 0.000 0.321 32 F C 0.036 175.866 175.800 0.051 0.000 1.065 32 F CA -1.454 56.590 58.000 0.074 0.000 0.934 32 F CB 1.543 40.554 39.000 0.017 0.000 1.215 32 F HN -0.067 nan 8.300 nan 0.000 0.471 33 E N 0.062 120.386 120.200 0.206 0.000 2.449 33 E HA 0.866 5.217 4.350 0.001 0.000 0.278 33 E C -0.673 175.778 176.600 -0.248 0.000 0.992 33 E CA -1.375 55.070 56.400 0.074 0.000 0.807 33 E CB 2.547 32.372 29.700 0.209 0.000 1.350 33 E HN 0.961 nan 8.360 nan 0.000 0.462 34 G N -0.277 108.105 108.800 -0.696 0.000 2.369 34 G HA2 -0.127 3.834 3.960 0.001 0.000 0.295 34 G HA3 -0.127 3.834 3.960 0.001 0.000 0.295 34 G C -0.608 173.505 174.900 -1.313 0.000 1.298 34 G CA -0.325 43.888 45.100 -1.479 0.000 0.940 34 G HN 0.653 nan 8.290 nan 0.000 0.536 35 Y N -0.218 119.255 120.300 -1.378 0.000 2.165 35 Y HA -0.125 4.425 4.550 0.001 0.000 0.286 35 Y C 2.946 178.686 175.900 -0.267 0.000 1.155 35 Y CA 3.137 60.862 58.100 -0.625 0.000 1.164 35 Y CB -0.269 38.102 38.460 -0.148 0.000 0.978 35 Y HN 0.534 nan 8.280 nan 0.000 0.513 36 C N -0.207 119.076 119.300 -0.027 0.000 2.446 36 C HA -0.072 4.388 4.460 0.001 0.000 0.279 36 C C 2.622 177.496 174.990 -0.193 0.000 1.366 36 C CA 0.300 59.281 59.018 -0.062 0.000 1.763 36 C CB -1.255 26.484 27.740 -0.002 0.000 1.929 36 C HN 0.581 nan 8.230 nan 0.000 0.509 37 L N 0.815 121.928 121.223 -0.183 0.000 2.056 37 L HA -0.086 4.254 4.340 0.001 0.000 0.207 37 L C 2.167 178.981 176.870 -0.093 0.000 1.078 37 L CA 1.993 56.767 54.840 -0.110 0.000 0.749 37 L CB -1.566 40.486 42.059 -0.012 0.000 0.901 37 L HN 0.318 nan 8.230 nan 0.000 0.433 38 D N -0.097 120.245 120.400 -0.096 0.000 2.123 38 D HA -0.193 4.447 4.640 0.001 0.000 0.196 38 D C 2.175 178.375 176.300 -0.167 0.000 0.992 38 D CA 0.874 54.843 54.000 -0.052 0.000 0.833 38 D CB -0.158 40.678 40.800 0.060 0.000 0.954 38 D HN 0.115 nan 8.370 nan 0.000 0.455 39 L N 0.448 121.483 121.223 -0.312 0.000 1.994 39 L HA -0.122 4.218 4.340 0.001 0.000 0.208 39 L C 2.087 178.812 176.870 -0.243 0.000 1.071 39 L CA 1.372 56.014 54.840 -0.331 0.000 0.745 39 L CB -0.801 40.971 42.059 -0.479 0.000 0.892 39 L HN 0.026 nan 8.230 nan 0.000 0.431 40 L N -0.072 120.988 121.223 -0.273 0.000 2.042 40 L HA -0.248 4.093 4.340 0.001 0.000 0.210 40 L C 2.585 179.250 176.870 -0.342 0.000 1.076 40 L CA 2.099 56.727 54.840 -0.353 0.000 0.749 40 L CB -0.909 40.834 42.059 -0.528 0.000 0.893 40 L HN 0.404 nan 8.230 nan 0.000 0.432 41 K N -0.833 119.459 120.400 -0.180 0.000 2.032 41 K HA -0.190 4.130 4.320 0.001 0.000 0.209 41 K C 1.956 178.514 176.600 -0.070 0.000 1.048 41 K CA 1.685 57.965 56.287 -0.013 0.000 0.927 41 K CB -0.046 32.485 32.500 0.052 0.000 0.712 41 K HN 0.367 nan 8.250 nan 0.000 0.441 42 E N 0.769 120.917 120.200 -0.087 0.000 2.077 42 E HA -0.197 4.154 4.350 0.001 0.000 0.193 42 E C 2.190 178.734 176.600 -0.094 0.000 0.989 42 E CA 1.050 57.405 56.400 -0.075 0.000 0.800 42 E CB -0.242 29.421 29.700 -0.063 0.000 0.746 42 E HN 0.379 nan 8.360 nan 0.000 0.452 43 L N 1.457 122.617 121.223 -0.106 0.000 2.042 43 L HA -0.186 4.154 4.340 0.001 0.000 0.210 43 L C 2.774 179.482 176.870 -0.269 0.000 1.076 43 L CA 1.615 56.419 54.840 -0.061 0.000 0.749 43 L CB -0.646 41.452 42.059 0.064 0.000 0.893 43 L HN 0.166 nan 8.230 nan 0.000 0.432 44 S N -0.608 114.757 115.700 -0.558 0.000 2.428 44 S HA -0.106 4.364 4.470 0.001 0.000 0.230 44 S C 1.708 176.003 174.600 -0.508 0.000 1.014 44 S CA 1.004 58.528 58.200 -1.127 0.000 0.957 44 S CB -0.304 62.460 63.200 -0.726 0.000 0.784 44 S HN 0.406 nan 8.310 nan 0.000 0.499 45 N N 1.725 120.278 118.700 -0.244 0.000 2.250 45 N HA 0.222 4.963 4.740 0.001 0.000 0.181 45 N C 1.696 177.156 175.510 -0.083 0.000 1.017 45 N CA 1.144 54.119 53.050 -0.125 0.000 0.866 45 N CB -0.447 37.999 38.487 -0.068 0.000 0.985 45 N HN 0.460 nan 8.380 nan 0.000 0.429 46 I N 0.644 121.172 120.570 -0.071 0.000 2.179 46 I HA -0.195 3.975 4.170 0.001 0.000 0.242 46 I C 1.660 177.783 176.117 0.011 0.000 1.088 46 I CA 1.099 62.390 61.300 -0.015 0.000 1.357 46 I CB -0.069 37.938 38.000 0.012 0.000 1.051 46 I HN 0.030 nan 8.210 nan 0.000 0.409 47 L N -0.084 121.146 121.223 0.013 0.000 2.477 47 L HA 0.259 4.600 4.340 0.001 0.000 0.220 47 L C 1.117 178.065 176.870 0.130 0.000 1.106 47 L CA 0.370 55.292 54.840 0.136 0.000 0.851 47 L CB -0.194 42.075 42.059 0.350 0.000 0.994 47 L HN 0.432 nan 8.230 nan 0.000 0.462 48 G N 1.440 110.226 108.800 -0.023 0.000 2.401 48 G HA2 -0.277 3.684 3.960 0.001 0.000 0.283 48 G HA3 -0.277 3.684 3.960 0.001 0.000 0.283 48 G C -0.292 174.677 174.900 0.115 0.000 1.117 48 G CA 0.160 45.262 45.100 0.003 0.000 1.051 48 G HN 0.294 nan 8.290 nan 0.000 0.510 49 F N -1.593 118.421 119.950 0.107 0.000 2.593 49 F HA 0.892 5.419 4.527 0.001 0.000 0.320 49 F C -0.164 175.703 175.800 0.111 0.000 1.060 49 F CA -2.343 55.718 58.000 0.102 0.000 0.940 49 F CB 1.158 40.209 39.000 0.086 0.000 1.268 49 F HN 0.094 nan 8.300 nan 0.000 0.475 50 L N 1.838 123.264 121.223 0.338 0.000 2.387 50 L HA 0.632 4.972 4.340 0.001 0.000 0.266 50 L C -1.017 176.070 176.870 0.362 0.000 1.059 50 L CA -1.223 53.720 54.840 0.172 0.000 0.801 50 L CB 1.522 43.594 42.059 0.023 0.000 1.223 50 L HN 0.854 nan 8.230 nan 0.000 0.456 51 Y N -1.771 118.635 120.300 0.176 0.000 2.571 51 Y HA 0.655 5.206 4.550 0.001 0.000 0.341 51 Y C -1.522 174.426 175.900 0.081 0.000 1.076 51 Y CA -1.493 56.692 58.100 0.141 0.000 1.029 51 Y CB 1.399 39.992 38.460 0.222 0.000 1.308 51 Y HN 0.367 nan 8.280 nan 0.000 0.461 52 D N 1.768 122.305 120.400 0.228 0.000 2.505 52 D HA 0.450 5.091 4.640 0.001 0.000 0.250 52 D C -1.547 174.857 176.300 0.173 0.000 1.164 52 D CA -0.326 53.764 54.000 0.150 0.000 0.870 52 D CB 2.176 43.024 40.800 0.081 0.000 1.160 52 D HN 0.549 nan 8.370 nan 0.000 0.549 53 V N 5.008 125.054 119.914 0.221 0.000 2.432 53 V HA 0.410 4.530 4.120 0.001 0.000 0.275 53 V C 0.234 176.406 176.094 0.131 0.000 1.043 53 V CA -0.404 61.987 62.300 0.152 0.000 0.925 53 V CB 1.242 33.184 31.823 0.198 0.000 0.985 53 V HN 0.361 nan 8.190 nan 0.000 0.466 54 K N 5.507 125.917 120.400 0.017 0.000 2.471 54 K HA 0.528 4.849 4.320 0.001 0.000 0.252 54 K C -0.999 175.559 176.600 -0.069 0.000 0.938 54 K CA -0.721 55.582 56.287 0.026 0.000 0.796 54 K CB 2.688 35.200 32.500 0.020 0.000 1.161 54 K HN 0.464 nan 8.250 nan 0.000 0.425 55 L N 2.086 123.278 121.223 -0.053 0.000 2.499 55 L HA 0.057 4.398 4.340 0.001 0.000 0.273 55 L C 0.876 177.695 176.870 -0.086 0.000 1.195 55 L CA -0.392 54.377 54.840 -0.117 0.000 0.882 55 L CB 0.584 42.611 42.059 -0.054 0.000 1.133 55 L HN 0.339 nan 8.230 nan 0.000 0.483 56 V N 7.093 126.930 119.914 -0.128 0.000 2.557 56 V HA -0.010 4.110 4.120 0.001 0.000 0.301 56 V C -1.199 174.857 176.094 -0.063 0.000 1.026 56 V CA -0.717 61.522 62.300 -0.103 0.000 1.137 56 V CB 1.150 32.887 31.823 -0.144 0.000 0.917 56 V HN 0.669 nan 8.190 nan 0.000 0.484 57 P HA -0.093 nan 4.420 nan 0.000 0.217 57 P C 0.962 178.256 177.300 -0.010 0.000 1.150 57 P CA 1.377 64.469 63.100 -0.012 0.000 0.832 57 P CB 0.067 31.766 31.700 -0.002 0.000 0.787 58 D N -1.406 118.986 120.400 -0.014 0.000 2.349 58 D HA 0.051 4.691 4.640 0.001 0.000 0.224 58 D C 1.301 177.594 176.300 -0.011 0.000 1.029 58 D CA 0.670 54.668 54.000 -0.004 0.000 0.879 58 D CB -1.089 39.715 40.800 0.008 0.000 0.906 58 D HN 0.176 nan 8.370 nan 0.000 0.528 59 G N 0.266 109.042 108.800 -0.040 0.000 2.198 59 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 59 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 59 G C 0.000 174.868 174.900 -0.054 0.000 1.025 59 G CA 0.334 45.400 45.100 -0.057 0.000 0.769 59 G HN 0.412 nan 8.290 nan 0.000 0.507 60 K N -1.475 118.892 120.400 -0.055 0.000 2.340 60 K HA 0.564 4.885 4.320 0.001 0.000 0.244 60 K C 0.584 177.145 176.600 -0.064 0.000 0.973 60 K CA -1.024 55.269 56.287 0.009 0.000 0.828 60 K CB 1.205 33.747 32.500 0.069 0.000 1.226 60 K HN 0.002 nan 8.250 nan 0.000 0.437 61 Y N 0.514 120.827 120.300 0.022 0.000 2.130 61 Y HA 0.051 4.602 4.550 0.001 0.000 0.287 61 Y C 1.240 177.188 175.900 0.081 0.000 1.124 61 Y CA 1.499 59.616 58.100 0.028 0.000 1.118 61 Y CB 0.348 38.826 38.460 0.030 0.000 0.994 61 Y HN 0.843 nan 8.280 nan 0.000 0.497 62 G N -0.753 108.230 108.800 0.306 0.000 2.151 62 G HA2 0.481 4.441 3.960 0.001 0.000 0.183 62 G HA3 0.481 4.441 3.960 0.001 0.000 0.183 62 G C -1.564 173.607 174.900 0.452 0.000 1.472 62 G CA -0.461 44.864 45.100 0.376 0.000 1.060 62 G HN 0.436 nan 8.290 nan 0.000 0.641 63 A N 2.191 125.170 122.820 0.266 0.000 2.527 63 A HA 0.947 5.268 4.320 0.001 0.000 0.293 63 A C -0.356 176.954 177.584 -0.455 0.000 1.117 63 A CA -0.727 51.283 52.037 -0.045 0.000 0.723 63 A CB 1.686 20.680 19.000 -0.011 0.000 1.313 63 A HN 0.671 nan 8.150 nan 0.000 0.411 64 Q N 0.810 120.150 119.800 -0.767 0.000 2.256 64 Q HA 0.327 4.667 4.340 0.001 0.000 0.257 64 Q C -0.326 175.443 176.000 -0.385 0.000 0.936 64 Q CA -0.893 54.410 55.803 -0.833 0.000 0.903 64 Q CB 1.585 29.764 28.738 -0.931 0.000 1.263 64 Q HN 0.850 nan 8.270 nan 0.000 0.440 65 N N 0.586 119.120 118.700 -0.276 0.000 2.418 65 N HA 0.001 4.742 4.740 0.001 0.000 0.283 65 N C -0.055 175.378 175.510 -0.128 0.000 1.267 65 N CA -0.208 52.753 53.050 -0.148 0.000 0.975 65 N CB 0.290 38.722 38.487 -0.092 0.000 1.167 65 N HN 0.392 nan 8.380 nan 0.000 0.581 66 D N -0.744 119.612 120.400 -0.073 0.000 2.182 66 D HA -0.160 4.481 4.640 0.001 0.000 0.201 66 D C 0.731 177.002 176.300 -0.049 0.000 0.986 66 D CA 1.482 55.452 54.000 -0.050 0.000 0.847 66 D CB -0.111 40.673 40.800 -0.026 0.000 0.942 66 D HN 0.556 nan 8.370 nan 0.000 0.467 67 K N -0.202 120.167 120.400 -0.052 0.000 2.444 67 K HA 0.209 4.529 4.320 0.001 0.000 0.193 67 K C 1.207 177.779 176.600 -0.047 0.000 1.024 67 K CA 0.551 56.816 56.287 -0.037 0.000 1.077 67 K CB 0.542 33.028 32.500 -0.023 0.000 0.833 67 K HN 0.276 nan 8.250 nan 0.000 0.517 68 G N 2.312 111.054 108.800 -0.097 0.000 2.143 68 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 68 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 68 G C -0.416 174.393 174.900 -0.153 0.000 0.991 68 G CA 0.118 45.139 45.100 -0.132 0.000 0.689 68 G HN 0.434 nan 8.290 nan 0.000 0.522 69 E N -1.001 119.117 120.200 -0.136 0.000 2.301 69 E HA 0.499 4.850 4.350 0.001 0.000 0.275 69 E C -0.066 176.438 176.600 -0.161 0.000 1.030 69 E CA -0.768 55.601 56.400 -0.052 0.000 0.852 69 E CB 0.814 30.513 29.700 -0.002 0.000 1.060 69 E HN 0.374 nan 8.360 nan 0.000 0.401 70 W N 2.267 123.569 121.300 0.002 0.000 2.436 70 W HA 0.226 4.887 4.660 0.001 0.000 0.347 70 W C 0.543 177.062 176.519 0.001 0.000 1.136 70 W CA -0.203 57.143 57.345 0.002 0.000 1.286 70 W CB 0.793 30.248 29.460 -0.009 0.000 1.253 70 W HN 0.571 nan 8.180 nan 0.000 0.617 71 N N 0.203 119.065 118.700 0.271 0.000 3.167 71 N HA 0.764 5.505 4.740 0.001 0.000 0.323 71 N C 0.280 175.884 175.510 0.157 0.000 1.478 71 N CA -0.029 53.114 53.050 0.156 0.000 0.753 71 N CB 0.312 38.852 38.487 0.087 0.000 1.721 71 N HN 0.766 nan 8.380 nan 0.000 0.618 72 G N -0.505 108.343 108.800 0.080 0.000 2.645 72 G HA2 -0.283 3.677 3.960 0.001 0.000 0.239 72 G HA3 -0.283 3.677 3.960 0.001 0.000 0.239 72 G C 0.600 175.497 174.900 -0.005 0.000 1.331 72 G CA 0.434 45.558 45.100 0.039 0.000 0.890 72 G HN 0.659 nan 8.290 nan 0.000 0.572 73 M N -0.409 119.159 119.600 -0.054 0.000 2.229 73 M HA -0.067 4.413 4.480 0.001 0.000 0.264 73 M C 2.751 178.988 176.300 -0.106 0.000 1.063 73 M CA 1.759 56.996 55.300 -0.104 0.000 1.114 73 M CB -0.427 32.083 32.600 -0.151 0.000 1.387 73 M HN 0.380 nan 8.290 nan 0.000 0.420 74 V N 0.544 120.420 119.914 -0.063 0.000 2.295 74 V HA -0.273 3.847 4.120 0.001 0.000 0.246 74 V C 2.365 178.359 176.094 -0.167 0.000 1.049 74 V CA 1.954 64.153 62.300 -0.168 0.000 1.024 74 V CB -0.687 31.026 31.823 -0.183 0.000 0.648 74 V HN 0.388 nan 8.190 nan 0.000 0.447 75 K N 0.308 120.696 120.400 -0.020 0.000 2.097 75 K HA -0.162 4.159 4.320 0.001 0.000 0.206 75 K C 2.034 178.600 176.600 -0.056 0.000 1.049 75 K CA 1.323 57.611 56.287 0.003 0.000 0.933 75 K CB -0.344 32.214 32.500 0.097 0.000 0.717 75 K HN 0.385 nan 8.250 nan 0.000 0.442 76 E N 0.598 120.758 120.200 -0.068 0.000 2.097 76 E HA -0.203 4.147 4.350 0.001 0.000 0.196 76 E C 2.042 178.558 176.600 -0.141 0.000 1.000 76 E CA 1.415 57.762 56.400 -0.088 0.000 0.804 76 E CB -0.293 29.352 29.700 -0.092 0.000 0.740 76 E HN 0.377 nan 8.360 nan 0.000 0.454 77 L N 0.189 121.292 121.223 -0.200 0.000 2.072 77 L HA -0.093 4.247 4.340 0.001 0.000 0.205 77 L C 2.604 179.255 176.870 -0.365 0.000 1.079 77 L CA 0.663 55.330 54.840 -0.290 0.000 0.752 77 L CB -0.391 41.476 42.059 -0.320 0.000 0.906 77 L HN 0.058 nan 8.230 nan 0.000 0.436 78 I N 0.214 120.612 120.570 -0.286 0.000 2.208 78 I HA -0.309 3.861 4.170 0.001 0.000 0.245 78 I C 1.424 177.452 176.117 -0.148 0.000 1.097 78 I CA 1.331 62.488 61.300 -0.237 0.000 1.363 78 I CB -0.330 37.565 38.000 -0.174 0.000 1.051 78 I HN 0.268 nan 8.210 nan 0.000 0.413 79 D N -0.542 119.804 120.400 -0.091 0.000 2.336 79 D HA -0.035 4.606 4.640 0.001 0.000 0.229 79 D C 0.372 176.720 176.300 0.080 0.000 1.061 79 D CA 0.386 54.395 54.000 0.014 0.000 0.875 79 D CB -0.222 40.585 40.800 0.012 0.000 0.904 79 D HN 0.295 nan 8.370 nan 0.000 0.525 80 H N -0.747 118.290 119.070 -0.055 0.000 2.791 80 H HA -0.174 4.382 4.556 0.001 0.000 0.302 80 H C 1.013 176.314 175.328 -0.044 0.000 1.198 80 H CA 0.589 56.606 56.048 -0.051 0.000 1.145 80 H CB -1.058 28.681 29.762 -0.039 0.000 1.385 80 H HN 0.338 nan 8.280 nan 0.000 0.409 81 R N -0.375 120.125 120.500 -0.001 0.000 2.300 81 R HA 0.424 4.764 4.340 0.001 0.000 0.199 81 R C 0.809 177.088 176.300 -0.034 0.000 0.920 81 R CA 0.803 56.898 56.100 -0.008 0.000 1.046 81 R CB 0.922 31.213 30.300 -0.015 0.000 0.984 81 R HN 0.255 nan 8.270 nan 0.000 0.493 82 A N -0.146 122.632 122.820 -0.069 0.000 2.556 82 A HA 0.321 4.641 4.320 0.001 0.000 0.294 82 A C -0.661 176.853 177.584 -0.117 0.000 1.091 82 A CA -0.804 51.178 52.037 -0.092 0.000 0.704 82 A CB 1.588 20.519 19.000 -0.115 0.000 1.300 82 A HN -0.077 nan 8.150 nan 0.000 0.406 83 D N -0.088 120.230 120.400 -0.137 0.000 2.216 83 D HA 0.184 4.824 4.640 0.001 0.000 0.208 83 D C 0.148 176.317 176.300 -0.218 0.000 0.960 83 D CA 1.352 55.246 54.000 -0.175 0.000 0.861 83 D CB 0.259 40.904 40.800 -0.258 0.000 0.985 83 D HN 0.438 nan 8.370 nan 0.000 0.493 84 L N -0.148 120.941 121.223 -0.223 0.000 2.393 84 L HA 0.610 4.950 4.340 0.001 0.000 0.260 84 L C -0.980 175.782 176.870 -0.179 0.000 1.002 84 L CA -1.111 53.601 54.840 -0.212 0.000 0.818 84 L CB 2.483 44.392 42.059 -0.250 0.000 1.369 84 L HN -0.254 nan 8.230 nan 0.000 0.412 85 A N 1.972 124.695 122.820 -0.163 0.000 2.287 85 A HA 0.770 5.090 4.320 0.001 0.000 0.317 85 A C -0.877 176.655 177.584 -0.086 0.000 1.220 85 A CA -0.473 51.480 52.037 -0.140 0.000 0.835 85 A CB 1.271 20.181 19.000 -0.150 0.000 1.180 85 A HN 0.365 nan 8.150 nan 0.000 0.500 86 V N 2.109 121.960 119.914 -0.105 0.000 2.349 86 V HA 0.775 4.896 4.120 0.001 0.000 0.284 86 V C 0.276 176.319 176.094 -0.086 0.000 1.014 86 V CA 0.464 62.718 62.300 -0.077 0.000 0.826 86 V CB 0.463 32.197 31.823 -0.149 0.000 1.009 86 V HN 1.483 nan 8.190 nan 0.000 0.431 87 A N 6.500 129.318 122.820 -0.004 0.000 2.540 87 A HA 0.852 5.172 4.320 0.001 0.000 0.291 87 A C -3.057 174.450 177.584 -0.128 0.000 1.083 87 A CA -0.982 51.003 52.037 -0.086 0.000 0.650 87 A CB 1.623 20.534 19.000 -0.148 0.000 1.292 87 A HN 0.436 nan 8.150 nan 0.000 0.435 88 P HA 0.290 nan 4.420 nan 0.000 0.230 88 P C -0.808 176.006 177.300 -0.810 0.000 1.791 88 P CA 0.140 62.430 63.100 -1.350 0.000 1.020 88 P CB -0.349 30.215 31.700 -1.894 0.000 1.977 89 L N 2.527 123.622 121.223 -0.213 0.000 2.268 89 L HA 0.289 4.629 4.340 0.001 0.000 0.289 89 L C 0.055 177.048 176.870 0.206 0.000 1.064 89 L CA 0.124 55.053 54.840 0.149 0.000 0.824 89 L CB 0.382 42.621 42.059 0.300 0.000 1.202 89 L HN -0.020 nan 8.230 nan 0.000 0.433 90 T N 6.418 121.070 114.554 0.164 0.000 2.853 90 T HA 0.247 4.598 4.350 0.001 0.000 0.298 90 T C 0.641 175.220 174.700 -0.202 0.000 0.978 90 T CA 0.093 62.239 62.100 0.077 0.000 1.152 90 T CB -0.157 68.738 68.868 0.044 0.000 0.914 90 T HN 0.413 nan 8.240 nan 0.000 0.539 91 I N 4.815 125.077 120.570 -0.513 0.000 2.494 91 I HA 0.150 4.321 4.170 0.001 0.000 0.289 91 I C 1.184 177.037 176.117 -0.440 0.000 1.106 91 I CA 0.023 60.737 61.300 -0.976 0.000 1.369 91 I CB -0.215 37.281 38.000 -0.840 0.000 1.410 91 I HN 0.715 nan 8.210 nan 0.000 0.523 92 T N 1.814 116.203 114.554 -0.276 0.000 2.901 92 T HA 0.246 4.596 4.350 0.001 0.000 0.293 92 T C 0.639 175.383 174.700 0.073 0.000 1.084 92 T CA -0.702 61.380 62.100 -0.029 0.000 1.008 92 T CB 1.386 70.297 68.868 0.072 0.000 1.170 92 T HN 0.488 nan 8.240 nan 0.000 0.509 93 Y N 2.381 122.685 120.300 0.007 0.000 2.081 93 Y HA -0.186 4.364 4.550 0.001 0.000 0.280 93 Y C 2.302 178.259 175.900 0.096 0.000 1.163 93 Y CA 2.713 60.835 58.100 0.037 0.000 1.135 93 Y CB -0.769 37.705 38.460 0.023 0.000 0.970 93 Y HN 0.511 nan 8.280 nan 0.000 0.498 94 V N -0.902 119.095 119.914 0.138 0.000 2.515 94 V HA -0.186 3.935 4.120 0.001 0.000 0.250 94 V C 2.208 178.409 176.094 0.179 0.000 1.058 94 V CA 2.031 64.410 62.300 0.131 0.000 1.064 94 V CB -0.815 31.207 31.823 0.333 0.000 0.675 94 V HN 0.345 nan 8.190 nan 0.000 0.461 95 R N 0.277 120.885 120.500 0.180 0.000 2.093 95 R HA -0.039 4.301 4.340 0.001 0.000 0.224 95 R C 2.373 178.685 176.300 0.020 0.000 1.101 95 R CA 1.357 57.475 56.100 0.030 0.000 0.979 95 R CB -0.318 30.147 30.300 0.275 0.000 0.877 95 R HN 0.561 nan 8.270 nan 0.000 0.441 96 E N 1.317 121.593 120.200 0.126 0.000 2.265 96 E HA -0.149 4.202 4.350 0.001 0.000 0.196 96 E C 1.152 177.719 176.600 -0.056 0.000 0.996 96 E CA 1.307 57.772 56.400 0.109 0.000 0.832 96 E CB 0.135 29.888 29.700 0.088 0.000 0.756 96 E HN 0.135 nan 8.360 nan 0.000 0.491 97 K N -0.819 119.493 120.400 -0.146 0.000 2.365 97 K HA -0.038 4.282 4.320 0.001 0.000 0.199 97 K C 1.623 178.137 176.600 -0.144 0.000 1.045 97 K CA 1.132 57.326 56.287 -0.155 0.000 0.962 97 K CB 0.364 32.746 32.500 -0.197 0.000 0.759 97 K HN 0.209 nan 8.250 nan 0.000 0.469 98 V N -2.122 117.653 119.914 -0.231 0.000 3.612 98 V HA 0.305 4.425 4.120 0.001 0.000 0.268 98 V C 0.467 176.354 176.094 -0.344 0.000 1.365 98 V CA -0.437 61.673 62.300 -0.318 0.000 1.044 98 V CB -0.394 31.096 31.823 -0.554 0.000 0.820 98 V HN 0.155 nan 8.190 nan 0.000 0.444 99 I N -3.190 117.177 120.570 -0.339 0.000 3.279 99 I HA 0.758 4.928 4.170 0.001 0.000 0.315 99 I C -1.550 174.399 176.117 -0.281 0.000 1.187 99 I CA -0.824 60.260 61.300 -0.361 0.000 0.953 99 I CB 2.092 39.776 38.000 -0.527 0.000 1.279 99 I HN -0.221 nan 8.210 nan 0.000 0.465 100 D N 1.445 121.676 120.400 -0.282 0.000 2.181 100 D HA 0.567 5.207 4.640 0.001 0.000 0.248 100 D C -1.375 174.770 176.300 -0.258 0.000 1.020 100 D CA 0.236 54.144 54.000 -0.154 0.000 0.891 100 D CB 1.927 42.678 40.800 -0.081 0.000 1.187 100 D HN 0.313 nan 8.370 nan 0.000 0.443 101 F N 0.322 120.253 119.950 -0.032 0.000 2.532 101 F HA 0.223 4.750 4.527 0.001 0.000 0.321 101 F C 1.108 176.919 175.800 0.018 0.000 1.089 101 F CA -0.836 57.161 58.000 -0.005 0.000 0.926 101 F CB 1.513 40.507 39.000 -0.009 0.000 1.168 101 F HN 0.152 nan 8.300 nan 0.000 0.459 102 S N 2.022 117.870 115.700 0.245 0.000 2.587 102 S HA 0.226 4.696 4.470 0.001 0.000 0.260 102 S C 0.031 174.734 174.600 0.172 0.000 1.353 102 S CA -0.842 57.472 58.200 0.191 0.000 0.995 102 S CB 0.425 63.751 63.200 0.210 0.000 0.912 102 S HN 0.576 nan 8.310 nan 0.000 0.568 103 K N 1.519 121.993 120.400 0.123 0.000 2.336 103 K HA 0.190 4.511 4.320 0.001 0.000 0.262 103 K C -2.292 174.355 176.600 0.078 0.000 0.992 103 K CA -1.286 55.047 56.287 0.077 0.000 0.927 103 K CB -0.203 32.334 32.500 0.062 0.000 0.956 103 K HN 0.536 nan 8.250 nan 0.000 0.495 104 P HA -0.031 nan 4.420 nan 0.000 0.271 104 P C -0.080 177.225 177.300 0.008 0.000 1.216 104 P CA 0.108 63.150 63.100 -0.097 0.000 0.771 104 P CB 0.181 31.769 31.700 -0.186 0.000 0.864 105 F N 0.885 120.909 119.950 0.123 0.000 2.776 105 F HA 0.460 4.987 4.527 0.001 0.000 0.300 105 F C 0.605 176.499 175.800 0.157 0.000 1.116 105 F CA -0.245 57.851 58.000 0.160 0.000 1.375 105 F CB 0.032 39.168 39.000 0.228 0.000 1.109 105 F HN 0.105 nan 8.300 nan 0.000 0.585 106 M N 0.386 119.874 119.600 -0.188 0.000 2.413 106 M HA 0.443 4.923 4.480 0.001 0.000 0.287 106 M C -1.560 174.546 176.300 -0.323 0.000 1.186 106 M CA -0.256 54.957 55.300 -0.145 0.000 0.927 106 M CB 2.347 34.912 32.600 -0.059 0.000 1.715 106 M HN -0.081 nan 8.290 nan 0.000 0.478 107 T N 4.888 119.288 114.554 -0.256 0.000 2.885 107 T HA 0.890 5.241 4.350 0.001 0.000 0.285 107 T C -0.940 173.584 174.700 -0.294 0.000 1.019 107 T CA -0.612 61.320 62.100 -0.280 0.000 1.010 107 T CB 1.397 70.157 68.868 -0.181 0.000 1.022 107 T HN 0.644 nan 8.240 nan 0.000 0.466 108 L N -0.467 120.564 121.223 -0.319 0.000 2.963 108 L HA 1.039 5.380 4.340 0.001 0.000 0.273 108 L C -0.520 176.200 176.870 -0.250 0.000 1.078 108 L CA -1.159 53.512 54.840 -0.282 0.000 0.970 108 L CB 1.208 43.036 42.059 -0.386 0.000 1.564 108 L HN 0.837 nan 8.230 nan 0.000 0.381 109 G N -0.418 108.256 108.800 -0.210 0.000 2.677 109 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 109 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 109 G C -1.551 173.230 174.900 -0.199 0.000 1.435 109 G CA -0.948 44.017 45.100 -0.225 0.000 0.826 109 G HN 0.679 nan 8.290 nan 0.000 0.491 110 I N 1.177 121.587 120.570 -0.267 0.000 2.648 110 I HA 0.396 4.567 4.170 0.001 0.000 0.284 110 I C 0.880 176.915 176.117 -0.135 0.000 1.153 110 I CA 0.582 61.760 61.300 -0.203 0.000 1.426 110 I CB 1.409 39.210 38.000 -0.332 0.000 1.381 110 I HN 0.471 nan 8.210 nan 0.000 0.571 111 S N 5.665 121.337 115.700 -0.048 0.000 2.973 111 S HA 0.698 5.168 4.470 0.001 0.000 0.317 111 S C -1.044 173.565 174.600 0.014 0.000 1.196 111 S CA -0.634 57.554 58.200 -0.020 0.000 0.894 111 S CB 1.071 64.264 63.200 -0.011 0.000 1.292 111 S HN 0.380 nan 8.310 nan 0.000 0.614 112 I N 2.093 122.674 120.570 0.017 0.000 2.466 112 I HA 0.483 4.653 4.170 0.001 0.000 0.289 112 I C -1.193 174.959 176.117 0.059 0.000 1.026 112 I CA -0.661 60.648 61.300 0.014 0.000 1.078 112 I CB 1.882 39.860 38.000 -0.038 0.000 1.249 112 I HN 0.444 nan 8.210 nan 0.000 0.429 113 L N 8.014 129.288 121.223 0.086 0.000 2.275 113 L HA 0.567 4.908 4.340 0.001 0.000 0.288 113 L C -1.296 175.702 176.870 0.213 0.000 1.046 113 L CA 0.220 55.140 54.840 0.133 0.000 0.805 113 L CB 0.629 42.770 42.059 0.137 0.000 1.193 113 L HN 0.532 nan 8.230 nan 0.000 0.426 114 Y N 3.687 124.004 120.300 0.029 0.000 2.853 114 Y HA 0.550 5.100 4.550 0.001 0.000 0.326 114 Y C -0.834 175.085 175.900 0.032 0.000 1.384 114 Y CA -1.416 56.699 58.100 0.024 0.000 1.077 114 Y CB 1.270 39.728 38.460 -0.004 0.000 1.395 114 Y HN 0.593 nan 8.280 nan 0.000 0.451 115 R N 2.130 122.298 120.500 -0.553 0.000 2.490 115 R HA 0.372 4.712 4.340 0.001 0.000 0.278 115 R C -0.697 175.475 176.300 -0.215 0.000 1.069 115 R CA -0.886 54.998 56.100 -0.360 0.000 1.080 115 R CB 0.689 30.727 30.300 -0.436 0.000 1.030 115 R HN 0.451 nan 8.270 nan 0.000 0.491 116 K N 0.403 120.741 120.400 -0.102 0.000 2.380 116 K HA 0.081 4.401 4.320 0.001 0.000 0.267 116 K C 0.728 177.293 176.600 -0.059 0.000 0.990 116 K CA 1.100 57.358 56.287 -0.048 0.000 0.946 116 K CB 0.558 33.041 32.500 -0.027 0.000 0.937 116 K HN 0.877 nan 8.250 nan 0.000 0.491 117 G N 1.205 109.993 108.800 -0.021 0.000 2.171 117 G HA2 -0.240 3.720 3.960 0.001 0.000 0.238 117 G HA3 -0.240 3.720 3.960 0.001 0.000 0.238 117 G C 0.031 174.929 174.900 -0.004 0.000 1.039 117 G CA 0.416 45.509 45.100 -0.012 0.000 0.759 117 G HN 0.732 nan 8.290 nan 0.000 0.501 118 T N -2.950 111.616 114.554 0.021 0.000 2.940 118 T HA 0.786 5.137 4.350 0.001 0.000 0.288 118 T C -0.941 173.808 174.700 0.081 0.000 1.045 118 T CA -0.730 61.409 62.100 0.064 0.000 1.018 118 T CB 2.403 71.362 68.868 0.151 0.000 1.151 118 T HN -0.032 nan 8.240 nan 0.000 0.529 119 P HA 0.282 nan 4.420 nan 0.000 0.245 119 P C -0.120 177.208 177.300 0.047 0.000 1.212 119 P CA -0.108 63.023 63.100 0.052 0.000 0.774 119 P CB -0.040 31.682 31.700 0.037 0.000 0.999 120 I N 1.167 121.785 120.570 0.080 0.000 2.416 120 I HA 0.078 4.248 4.170 0.001 0.000 0.288 120 I C 0.979 177.105 176.117 0.015 0.000 1.051 120 I CA 0.249 61.558 61.300 0.015 0.000 1.375 120 I CB 0.996 38.969 38.000 -0.045 0.000 1.407 120 I HN -0.142 nan 8.210 nan 0.000 0.516 121 D N 2.923 123.313 120.400 -0.017 0.000 2.498 121 D HA 0.090 4.730 4.640 0.001 0.000 0.223 121 D C 0.084 176.374 176.300 -0.018 0.000 1.125 121 D CA 0.399 54.395 54.000 -0.006 0.000 0.835 121 D CB 0.824 41.623 40.800 -0.003 0.000 1.086 121 D HN 0.629 nan 8.370 nan 0.000 0.510 122 S N -1.897 113.777 115.700 -0.044 0.000 2.615 122 S HA 0.581 5.051 4.470 0.001 0.000 0.268 122 S C 0.793 175.348 174.600 -0.075 0.000 1.146 122 S CA -0.251 57.927 58.200 -0.036 0.000 0.818 122 S CB 0.824 64.013 63.200 -0.018 0.000 1.111 122 S HN -0.079 nan 8.310 nan 0.000 0.465 123 A N 0.611 123.414 122.820 -0.028 0.000 1.972 123 A HA -0.036 4.285 4.320 0.001 0.000 0.219 123 A C 1.670 179.212 177.584 -0.071 0.000 1.169 123 A CA 2.282 54.297 52.037 -0.037 0.000 0.635 123 A CB -1.291 17.822 19.000 0.188 0.000 0.810 123 A HN 0.946 nan 8.150 nan 0.000 0.446 124 D N -0.083 120.294 120.400 -0.038 0.000 2.178 124 D HA -0.139 4.501 4.640 0.001 0.000 0.202 124 D C 1.157 177.396 176.300 -0.101 0.000 0.974 124 D CA 1.353 55.312 54.000 -0.067 0.000 0.841 124 D CB -0.208 40.557 40.800 -0.058 0.000 0.953 124 D HN 0.331 nan 8.370 nan 0.000 0.478 125 D N -0.447 119.888 120.400 -0.110 0.000 2.178 125 D HA -0.092 4.548 4.640 0.001 0.000 0.201 125 D C 2.140 178.328 176.300 -0.187 0.000 0.980 125 D CA 0.523 54.450 54.000 -0.121 0.000 0.842 125 D CB -0.094 40.644 40.800 -0.104 0.000 0.948 125 D HN 0.328 nan 8.370 nan 0.000 0.472 126 L N 0.297 121.339 121.223 -0.301 0.000 2.095 126 L HA -0.038 4.303 4.340 0.001 0.000 0.204 126 L C 2.503 179.098 176.870 -0.458 0.000 1.080 126 L CA 0.879 55.417 54.840 -0.502 0.000 0.759 126 L CB -0.373 41.148 42.059 -0.896 0.000 0.914 126 L HN -0.043 nan 8.230 nan 0.000 0.439 127 A N 1.342 123.954 122.820 -0.346 0.000 1.940 127 A HA -0.248 4.072 4.320 0.001 0.000 0.219 127 A C 2.165 179.714 177.584 -0.059 0.000 1.176 127 A CA 2.131 54.086 52.037 -0.136 0.000 0.631 127 A CB -0.519 18.452 19.000 -0.048 0.000 0.814 127 A HN 0.550 nan 8.150 nan 0.000 0.446 128 K N -0.412 119.942 120.400 -0.077 0.000 2.525 128 K HA 0.030 4.351 4.320 0.001 0.000 0.192 128 K C 0.299 176.877 176.600 -0.036 0.000 1.029 128 K CA 0.609 56.870 56.287 -0.043 0.000 1.029 128 K CB -0.120 32.354 32.500 -0.043 0.000 0.814 128 K HN 0.666 nan 8.250 nan 0.000 0.503 129 Q N -0.734 119.033 119.800 -0.056 0.000 2.605 129 Q HA 0.341 4.682 4.340 0.001 0.000 0.296 129 Q C -0.008 175.960 176.000 -0.053 0.000 1.056 129 Q CA -0.762 55.016 55.803 -0.041 0.000 0.778 129 Q CB 1.523 30.232 28.738 -0.048 0.000 1.497 129 Q HN 0.060 nan 8.270 nan 0.000 0.443 130 T N -4.175 110.370 114.554 -0.015 0.000 3.087 130 T HA 0.334 4.685 4.350 0.001 0.000 0.283 130 T C 0.682 175.421 174.700 0.066 0.000 0.956 130 T CA -0.292 61.817 62.100 0.015 0.000 0.894 130 T CB 0.061 69.020 68.868 0.153 0.000 1.160 130 T HN 0.494 nan 8.240 nan 0.000 0.532 131 K N 1.133 121.558 120.400 0.041 0.000 2.031 131 K HA 0.214 4.534 4.320 0.001 0.000 0.205 131 K C 0.403 177.052 176.600 0.082 0.000 1.049 131 K CA 0.784 57.110 56.287 0.065 0.000 0.939 131 K CB -0.166 32.365 32.500 0.052 0.000 0.717 131 K HN 0.402 nan 8.250 nan 0.000 0.438 132 I N 2.607 123.208 120.570 0.051 0.000 2.396 132 I HA -0.007 4.163 4.170 0.001 0.000 0.289 132 I C 0.069 176.225 176.117 0.066 0.000 1.056 132 I CA -0.044 61.301 61.300 0.075 0.000 1.365 132 I CB 0.775 38.772 38.000 -0.006 0.000 1.407 132 I HN 0.091 nan 8.210 nan 0.000 0.509 133 E N 6.135 126.433 120.200 0.164 0.000 2.373 133 E HA 0.355 4.705 4.350 0.001 0.000 0.263 133 E C -1.313 175.290 176.600 0.004 0.000 1.073 133 E CA -0.286 56.237 56.400 0.206 0.000 0.894 133 E CB 1.020 30.963 29.700 0.405 0.000 1.008 133 E HN 0.500 nan 8.360 nan 0.000 0.420 134 Y N -1.310 118.931 120.300 -0.098 0.000 2.544 134 Y HA 0.777 5.327 4.550 0.001 0.000 0.342 134 Y C -0.126 175.696 175.900 -0.130 0.000 1.062 134 Y CA -0.903 56.930 58.100 -0.446 0.000 1.023 134 Y CB 1.499 39.698 38.460 -0.435 0.000 1.308 134 Y HN 0.580 nan 8.280 nan 0.000 0.457 135 G N 0.277 109.020 108.800 -0.094 0.000 2.578 135 G HA2 0.814 4.775 3.960 0.001 0.000 0.302 135 G HA3 0.814 4.775 3.960 0.001 0.000 0.302 135 G C -1.921 173.059 174.900 0.134 0.000 1.243 135 G CA -0.443 44.728 45.100 0.118 0.000 0.843 135 G HN 1.426 nan 8.290 nan 0.000 0.486 136 A N -1.452 121.479 122.820 0.186 0.000 2.602 136 A HA 0.743 5.063 4.320 0.001 0.000 0.290 136 A C -0.783 176.906 177.584 0.174 0.000 1.114 136 A CA -0.427 51.714 52.037 0.173 0.000 0.683 136 A CB 1.090 20.194 19.000 0.172 0.000 1.281 136 A HN 1.543 nan 8.150 nan 0.000 0.416 137 V N 1.867 121.866 119.914 0.143 0.000 2.540 137 V HA 0.100 4.220 4.120 0.001 0.000 0.297 137 V C 1.167 177.333 176.094 0.120 0.000 1.024 137 V CA 0.271 62.640 62.300 0.114 0.000 1.105 137 V CB 0.211 32.081 31.823 0.078 0.000 0.938 137 V HN 0.848 nan 8.190 nan 0.000 0.482 138 R N 4.387 124.955 120.500 0.114 0.000 2.522 138 R HA 0.020 4.360 4.340 0.001 0.000 0.284 138 R C 0.526 176.889 176.300 0.104 0.000 1.032 138 R CA 0.310 56.482 56.100 0.120 0.000 1.049 138 R CB -0.022 30.335 30.300 0.095 0.000 0.956 138 R HN 0.910 nan 8.270 nan 0.000 0.422 139 D N 0.882 121.347 120.400 0.109 0.000 2.946 139 D HA -0.149 4.491 4.640 0.001 0.000 0.202 139 D C 0.292 176.636 176.300 0.073 0.000 1.068 139 D CA 1.678 55.725 54.000 0.079 0.000 1.011 139 D CB -1.268 39.572 40.800 0.067 0.000 1.105 139 D HN 0.767 nan 8.370 nan 0.000 0.425 140 G N -0.639 108.204 108.800 0.071 0.000 2.616 140 G HA2 0.347 4.307 3.960 0.001 0.000 0.268 140 G HA3 0.347 4.307 3.960 0.001 0.000 0.268 140 G C 1.137 176.068 174.900 0.052 0.000 1.213 140 G CA 0.424 45.546 45.100 0.037 0.000 0.926 140 G HN 0.073 nan 8.290 nan 0.000 0.523 141 S N -0.833 114.885 115.700 0.029 0.000 2.423 141 S HA -0.111 4.359 4.470 0.001 0.000 0.231 141 S C 2.596 177.243 174.600 0.077 0.000 1.014 141 S CA 1.644 59.874 58.200 0.050 0.000 0.965 141 S CB -0.222 62.992 63.200 0.024 0.000 0.785 141 S HN 0.645 nan 8.310 nan 0.000 0.495 142 T N 2.256 116.862 114.554 0.087 0.000 2.708 142 T HA -0.042 4.308 4.350 0.001 0.000 0.266 142 T C 1.784 176.687 174.700 0.337 0.000 1.037 142 T CA 1.129 63.337 62.100 0.181 0.000 1.146 142 T CB -0.277 68.693 68.868 0.169 0.000 0.865 142 T HN 0.309 nan 8.240 nan 0.000 0.435 143 M N 0.934 120.681 119.600 0.245 0.000 2.086 143 M HA -0.161 4.319 4.480 0.001 0.000 0.261 143 M C 2.251 178.577 176.300 0.044 0.000 1.067 143 M CA 1.637 57.078 55.300 0.235 0.000 1.116 143 M CB -0.604 32.112 32.600 0.194 0.000 1.348 143 M HN 0.228 nan 8.290 nan 0.000 0.407 144 T N 0.632 115.193 114.554 0.011 0.000 2.759 144 T HA -0.200 4.150 4.350 0.001 0.000 0.269 144 T C 1.315 175.941 174.700 -0.123 0.000 1.042 144 T CA 1.705 63.750 62.100 -0.091 0.000 1.140 144 T CB -0.625 68.233 68.868 -0.017 0.000 0.864 144 T HN 0.500 nan 8.240 nan 0.000 0.455 145 F N 1.325 121.178 119.950 -0.163 0.000 2.065 145 F HA -0.128 4.399 4.527 0.001 0.000 0.298 145 F C 1.728 177.304 175.800 -0.372 0.000 1.112 145 F CA 1.292 59.122 58.000 -0.285 0.000 1.212 145 F CB -0.602 38.168 39.000 -0.384 0.000 0.975 145 F HN 0.110 nan 8.300 nan 0.000 0.476 146 F N 0.846 120.673 119.950 -0.204 0.000 2.146 146 F HA -0.111 4.416 4.527 0.001 0.000 0.298 146 F C 2.561 178.020 175.800 -0.569 0.000 1.096 146 F CA 1.865 59.714 58.000 -0.251 0.000 1.275 146 F CB -0.842 38.247 39.000 0.147 0.000 1.008 146 F HN -0.074 nan 8.300 nan 0.000 0.480 147 K N 0.256 120.129 120.400 -0.879 0.000 2.147 147 K HA -0.164 4.156 4.320 0.001 0.000 0.205 147 K C 1.585 177.767 176.600 -0.696 0.000 1.049 147 K CA 1.171 56.551 56.287 -1.512 0.000 0.936 147 K CB 0.103 31.761 32.500 -1.404 0.000 0.722 147 K HN -0.001 nan 8.250 nan 0.000 0.446 148 K N 0.393 120.496 120.400 -0.495 0.000 2.361 148 K HA 0.098 4.418 4.320 0.001 0.000 0.194 148 K C 0.547 176.948 176.600 -0.332 0.000 1.032 148 K CA 0.058 56.141 56.287 -0.339 0.000 1.048 148 K CB 0.589 32.925 32.500 -0.272 0.000 0.842 148 K HN -0.012 nan 8.250 nan 0.000 0.526 149 S N 1.293 116.732 115.700 -0.434 0.000 2.572 149 S HA 0.081 4.552 4.470 0.001 0.000 0.279 149 S C 0.804 175.305 174.600 -0.165 0.000 1.341 149 S CA 0.011 57.977 58.200 -0.391 0.000 1.043 149 S CB 0.494 63.392 63.200 -0.504 0.000 0.887 149 S HN -0.028 nan 8.310 nan 0.000 0.516 150 K N 2.809 123.136 120.400 -0.120 0.000 2.387 150 K HA 0.299 4.619 4.320 0.001 0.000 0.203 150 K C -0.256 176.317 176.600 -0.045 0.000 1.030 150 K CA -0.133 56.118 56.287 -0.061 0.000 1.099 150 K CB 0.156 32.620 32.500 -0.060 0.000 0.863 150 K HN 0.513 nan 8.250 nan 0.000 0.529 151 I N 2.506 123.049 120.570 -0.046 0.000 2.471 151 I HA -0.055 4.115 4.170 0.001 0.000 0.286 151 I C 1.915 177.967 176.117 -0.108 0.000 1.079 151 I CA 0.364 61.610 61.300 -0.090 0.000 1.398 151 I CB 0.972 38.894 38.000 -0.129 0.000 1.403 151 I HN 0.076 nan 8.210 nan 0.000 0.530 152 S N 4.201 119.837 115.700 -0.106 0.000 2.365 152 S HA -0.228 4.242 4.470 0.001 0.000 0.225 152 S C 1.695 176.262 174.600 -0.055 0.000 1.039 152 S CA 1.979 60.144 58.200 -0.059 0.000 1.033 152 S CB -0.649 62.519 63.200 -0.054 0.000 0.887 152 S HN 0.733 nan 8.310 nan 0.000 0.447 153 T N 1.193 115.642 114.554 -0.175 0.000 2.720 153 T HA -0.059 4.291 4.350 0.001 0.000 0.268 153 T C 1.490 176.221 174.700 0.052 0.000 1.037 153 T CA 1.779 63.788 62.100 -0.153 0.000 1.144 153 T CB -0.532 68.123 68.868 -0.354 0.000 0.864 153 T HN 0.578 nan 8.240 nan 0.000 0.444 154 Y N 1.453 121.852 120.300 0.165 0.000 2.337 154 Y HA 0.122 4.672 4.550 0.001 0.000 0.293 154 Y C 2.370 178.460 175.900 0.316 0.000 1.123 154 Y CA -0.306 57.974 58.100 0.299 0.000 1.201 154 Y CB -0.774 37.739 38.460 0.088 0.000 1.011 154 Y HN 0.351 nan 8.280 nan 0.000 0.545 155 E N 0.529 120.903 120.200 0.289 0.000 2.085 155 E HA -0.247 4.104 4.350 0.001 0.000 0.194 155 E C 2.099 178.875 176.600 0.293 0.000 0.994 155 E CA 1.412 57.973 56.400 0.269 0.000 0.801 155 E CB -0.118 29.670 29.700 0.146 0.000 0.743 155 E HN 0.360 nan 8.360 nan 0.000 0.453 156 K N 0.523 121.058 120.400 0.226 0.000 2.057 156 K HA -0.149 4.172 4.320 0.001 0.000 0.207 156 K C 2.131 178.905 176.600 0.290 0.000 1.049 156 K CA 1.350 57.759 56.287 0.203 0.000 0.931 156 K CB 0.026 32.608 32.500 0.136 0.000 0.714 156 K HN 0.064 nan 8.250 nan 0.000 0.440 157 M N -0.605 119.224 119.600 0.381 0.000 2.132 157 M HA -0.199 4.281 4.480 0.001 0.000 0.263 157 M C 2.081 178.648 176.300 0.445 0.000 1.065 157 M CA 1.529 57.113 55.300 0.474 0.000 1.122 157 M CB -0.481 32.384 32.600 0.442 0.000 1.365 157 M HN 0.429 nan 8.290 nan 0.000 0.411 158 W N 1.291 122.757 121.300 0.277 0.000 2.338 158 W HA -0.241 4.420 4.660 0.000 0.000 0.304 158 W C 2.244 178.841 176.519 0.131 0.000 1.212 158 W CA 1.596 59.059 57.345 0.197 0.000 1.264 158 W CB -0.128 29.458 29.460 0.210 0.000 1.142 158 W HN 0.244 nan 8.180 nan 0.000 0.512 159 A N 0.444 123.273 122.820 0.015 0.000 1.883 159 A HA -0.284 4.036 4.320 0.001 0.000 0.217 159 A C 1.857 179.340 177.584 -0.169 0.000 1.186 159 A CA 1.831 53.787 52.037 -0.135 0.000 0.624 159 A CB -1.628 17.387 19.000 0.024 0.000 0.822 159 A HN 0.473 nan 8.150 nan 0.000 0.444 160 F N 0.095 119.949 119.950 -0.160 0.000 2.102 160 F HA -0.170 4.358 4.527 0.001 0.000 0.298 160 F C 2.375 177.963 175.800 -0.354 0.000 1.105 160 F CA 2.176 60.035 58.000 -0.235 0.000 1.239 160 F CB -0.243 38.617 39.000 -0.233 0.000 0.991 160 F HN 0.147 nan 8.300 nan 0.000 0.474 161 M N -0.090 119.401 119.600 -0.182 0.000 2.213 161 M HA -0.185 4.295 4.480 0.001 0.000 0.263 161 M C 2.058 178.063 176.300 -0.491 0.000 1.062 161 M CA 1.926 57.060 55.300 -0.277 0.000 1.105 161 M CB -0.506 32.059 32.600 -0.059 0.000 1.385 161 M HN 0.348 nan 8.290 nan 0.000 0.417 162 S N -0.854 114.387 115.700 -0.765 0.000 2.548 162 S HA 0.069 4.539 4.470 0.001 0.000 0.215 162 S C 0.955 175.256 174.600 -0.500 0.000 0.976 162 S CA -0.162 57.557 58.200 -0.802 0.000 0.908 162 S CB -0.542 61.819 63.200 -1.398 0.000 0.781 162 S HN 0.439 nan 8.310 nan 0.000 0.519 163 S N 1.569 116.980 115.700 -0.482 0.000 2.593 163 S HA 0.434 4.904 4.470 0.001 0.000 0.269 163 S C 0.254 174.656 174.600 -0.330 0.000 1.334 163 S CA -0.705 57.270 58.200 -0.375 0.000 1.015 163 S CB -0.011 62.959 63.200 -0.384 0.000 0.912 163 S HN 0.496 nan 8.310 nan 0.000 0.541 164 R N 0.647 121.003 120.500 -0.239 0.000 3.332 164 R HA -0.162 4.178 4.340 0.001 0.000 0.263 164 R C -0.460 175.743 176.300 -0.161 0.000 1.053 164 R CA 0.608 56.594 56.100 -0.189 0.000 0.705 164 R CB -2.696 27.477 30.300 -0.212 0.000 1.166 164 R HN 0.834 nan 8.270 nan 0.000 0.427 165 Q N -0.414 119.301 119.800 -0.143 0.000 2.435 165 Q HA -0.304 4.036 4.340 0.001 0.000 0.286 165 Q C -0.321 175.609 176.000 -0.116 0.000 1.229 165 Q CA 1.714 57.450 55.803 -0.111 0.000 0.884 165 Q CB -1.279 27.413 28.738 -0.077 0.000 1.245 165 Q HN 0.706 nan 8.270 nan 0.000 0.488 166 Q N -2.495 117.203 119.800 -0.171 0.000 2.487 166 Q HA -0.293 4.048 4.340 0.001 0.000 0.279 166 Q C 0.885 176.810 176.000 -0.124 0.000 1.228 166 Q CA 0.664 56.369 55.803 -0.162 0.000 0.873 166 Q CB -2.012 26.674 28.738 -0.086 0.000 1.260 166 Q HN 0.801 nan 8.270 nan 0.000 0.471 167 S N -1.476 114.133 115.700 -0.152 0.000 2.419 167 S HA -0.039 4.431 4.470 0.001 0.000 0.233 167 S C 1.842 176.392 174.600 -0.083 0.000 1.016 167 S CA 0.748 58.879 58.200 -0.114 0.000 0.974 167 S CB 0.040 63.164 63.200 -0.127 0.000 0.786 167 S HN 0.576 nan 8.310 nan 0.000 0.492 168 A N 1.125 123.884 122.820 -0.100 0.000 2.119 168 A HA 0.381 4.702 4.320 0.001 0.000 0.217 168 A C 1.055 178.733 177.584 0.156 0.000 1.153 168 A CA 0.185 52.255 52.037 0.055 0.000 0.692 168 A CB -0.461 18.522 19.000 -0.030 0.000 0.799 168 A HN 0.565 nan 8.150 nan 0.000 0.458 169 L N 0.274 121.534 121.223 0.061 0.000 2.439 169 L HA 0.462 4.802 4.340 0.001 0.000 0.261 169 L C 0.125 177.036 176.870 0.068 0.000 1.153 169 L CA -0.753 54.151 54.840 0.106 0.000 0.808 169 L CB 1.318 43.431 42.059 0.090 0.000 1.126 169 L HN 0.208 nan 8.230 nan 0.000 0.460 170 V N -1.217 118.750 119.914 0.089 0.000 3.046 170 V HA 0.412 4.532 4.120 0.001 0.000 0.316 170 V C 0.399 176.527 176.094 0.057 0.000 1.104 170 V CA -0.913 61.413 62.300 0.044 0.000 1.006 170 V CB 1.839 33.689 31.823 0.046 0.000 1.058 170 V HN 0.685 nan 8.190 nan 0.000 0.440 171 K N 1.285 121.709 120.400 0.040 0.000 2.228 171 K HA 0.139 4.460 4.320 0.001 0.000 0.202 171 K C 0.090 176.727 176.600 0.062 0.000 1.051 171 K CA 1.429 57.745 56.287 0.049 0.000 0.960 171 K CB -0.072 32.450 32.500 0.036 0.000 0.743 171 K HN 0.994 nan 8.250 nan 0.000 0.458 172 N N -2.839 115.899 118.700 0.062 0.000 3.046 172 N HA 0.105 4.846 4.740 0.001 0.000 0.243 172 N C -0.149 175.406 175.510 0.075 0.000 1.452 172 N CA -0.639 52.454 53.050 0.071 0.000 0.882 172 N CB 1.114 39.641 38.487 0.067 0.000 1.425 172 N HN -0.363 nan 8.380 nan 0.000 0.517 173 S N -0.652 115.096 115.700 0.080 0.000 2.382 173 S HA -0.122 4.349 4.470 0.001 0.000 0.228 173 S C 0.677 175.332 174.600 0.091 0.000 1.027 173 S CA 1.221 59.476 58.200 0.092 0.000 0.991 173 S CB -0.479 62.776 63.200 0.091 0.000 0.823 173 S HN 0.591 nan 8.310 nan 0.000 0.469 174 D N 1.138 121.584 120.400 0.076 0.000 2.097 174 D HA -0.109 4.532 4.640 0.001 0.000 0.195 174 D C 1.976 178.310 176.300 0.056 0.000 0.989 174 D CA 0.936 54.978 54.000 0.069 0.000 0.827 174 D CB -0.379 40.456 40.800 0.059 0.000 0.966 174 D HN 0.533 nan 8.370 nan 0.000 0.456 175 E N 0.243 120.469 120.200 0.043 0.000 2.097 175 E HA -0.166 4.184 4.350 0.001 0.000 0.196 175 E C 2.101 178.708 176.600 0.012 0.000 1.000 175 E CA 1.471 57.881 56.400 0.017 0.000 0.804 175 E CB -0.284 29.420 29.700 0.008 0.000 0.740 175 E HN 0.259 nan 8.360 nan 0.000 0.454 176 G N 1.157 109.992 108.800 0.058 0.000 2.421 176 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 176 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 176 G C 1.593 176.583 174.900 0.149 0.000 1.171 176 G CA 1.085 46.259 45.100 0.124 0.000 0.775 176 G HN 0.278 nan 8.290 nan 0.000 0.543 177 I N 0.406 121.051 120.570 0.125 0.000 2.208 177 I HA -0.220 3.951 4.170 0.001 0.000 0.245 177 I C 2.995 179.167 176.117 0.092 0.000 1.097 177 I CA 1.113 62.485 61.300 0.119 0.000 1.363 177 I CB -0.140 37.923 38.000 0.105 0.000 1.051 177 I HN 0.109 nan 8.210 nan 0.000 0.413 178 Q N 0.203 120.038 119.800 0.059 0.000 2.119 178 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 178 Q C 2.286 178.300 176.000 0.023 0.000 0.972 178 Q CA 1.320 57.144 55.803 0.035 0.000 0.847 178 Q CB -0.453 28.296 28.738 0.018 0.000 0.903 178 Q HN 0.481 nan 8.270 nan 0.000 0.433 179 R N 0.185 120.679 120.500 -0.010 0.000 2.092 179 R HA -0.080 4.261 4.340 0.001 0.000 0.231 179 R C 2.182 178.542 176.300 0.101 0.000 1.119 179 R CA 0.899 56.955 56.100 -0.073 0.000 0.970 179 R CB 0.068 30.131 30.300 -0.395 0.000 0.864 179 R HN 0.054 nan 8.270 nan 0.000 0.440 180 V N 1.105 121.158 119.914 0.232 0.000 2.343 180 V HA -0.240 3.881 4.120 0.001 0.000 0.247 180 V C 2.264 178.442 176.094 0.139 0.000 1.051 180 V CA 1.595 64.067 62.300 0.287 0.000 1.036 180 V CB -0.347 31.637 31.823 0.267 0.000 0.654 180 V HN 0.347 nan 8.190 nan 0.000 0.451 181 L N 0.358 121.635 121.223 0.090 0.000 2.141 181 L HA -0.130 4.211 4.340 0.001 0.000 0.209 181 L C 2.552 179.442 176.870 0.033 0.000 1.094 181 L CA 2.019 56.886 54.840 0.045 0.000 0.763 181 L CB -0.661 41.420 42.059 0.038 0.000 0.908 181 L HN 0.607 nan 8.230 nan 0.000 0.437 182 T N -5.670 108.908 114.554 0.041 0.000 3.034 182 T HA 0.068 4.419 4.350 0.001 0.000 0.248 182 T C 0.914 175.637 174.700 0.039 0.000 1.040 182 T CA 0.469 62.586 62.100 0.029 0.000 1.107 182 T CB -0.065 68.812 68.868 0.017 0.000 0.932 182 T HN 0.334 nan 8.240 nan 0.000 0.474 183 T N -0.650 113.945 114.554 0.068 0.000 2.807 183 T HA 0.514 4.864 4.350 0.001 0.000 0.277 183 T C -1.380 173.411 174.700 0.151 0.000 1.006 183 T CA -0.718 61.436 62.100 0.091 0.000 1.006 183 T CB 1.589 70.505 68.868 0.079 0.000 1.274 183 T HN -0.093 nan 8.240 nan 0.000 0.569 184 D N 0.700 121.208 120.400 0.180 0.000 2.500 184 D HA 0.333 4.974 4.640 0.001 0.000 0.219 184 D C -1.631 174.887 176.300 0.363 0.000 1.137 184 D CA -0.148 53.998 54.000 0.243 0.000 0.946 184 D CB -0.719 40.194 40.800 0.187 0.000 1.022 184 D HN 0.525 nan 8.370 nan 0.000 0.518 185 Y N 1.361 121.826 120.300 0.275 0.000 2.479 185 Y HA 0.567 5.117 4.550 0.001 0.000 0.338 185 Y C -1.548 174.546 175.900 0.323 0.000 1.055 185 Y CA -1.030 57.211 58.100 0.236 0.000 1.023 185 Y CB 1.572 40.125 38.460 0.155 0.000 1.287 185 Y HN 0.249 nan 8.280 nan 0.000 0.447 186 A N 5.605 128.202 122.820 -0.372 0.000 2.330 186 A HA 0.685 5.005 4.320 0.001 0.000 0.327 186 A C -2.113 175.175 177.584 -0.493 0.000 1.155 186 A CA -0.678 51.200 52.037 -0.264 0.000 0.803 186 A CB 1.129 19.863 19.000 -0.444 0.000 1.208 186 A HN 0.732 nan 8.150 nan 0.000 0.477 187 L N 3.286 124.444 121.223 -0.108 0.000 2.282 187 L HA 0.450 4.790 4.340 0.001 0.000 0.288 187 L C -0.885 176.000 176.870 0.026 0.000 1.033 187 L CA -0.470 54.377 54.840 0.012 0.000 0.807 187 L CB 1.083 43.271 42.059 0.214 0.000 1.209 187 L HN 0.555 nan 8.230 nan 0.000 0.423 188 L N 6.627 127.866 121.223 0.026 0.000 2.315 188 L HA 0.402 4.743 4.340 0.001 0.000 0.283 188 L C -0.154 176.776 176.870 0.100 0.000 1.089 188 L CA 0.442 55.316 54.840 0.057 0.000 0.833 188 L CB 0.621 42.707 42.059 0.046 0.000 1.170 188 L HN 0.810 nan 8.230 nan 0.000 0.442 189 M N 2.645 122.296 119.600 0.085 0.000 2.470 189 M HA 0.336 4.817 4.480 0.001 0.000 0.285 189 M C -0.677 175.660 176.300 0.062 0.000 1.213 189 M CA -0.639 54.714 55.300 0.088 0.000 0.901 189 M CB 2.780 35.445 32.600 0.109 0.000 1.718 189 M HN 0.501 nan 8.290 nan 0.000 0.469 190 E N 1.236 121.474 120.200 0.063 0.000 2.415 190 E HA 0.037 4.387 4.350 0.001 0.000 0.263 190 E C 0.856 177.500 176.600 0.074 0.000 0.995 190 E CA 0.240 56.663 56.400 0.038 0.000 0.915 190 E CB 0.833 30.578 29.700 0.075 0.000 0.951 190 E HN 0.757 nan 8.360 nan 0.000 0.449 191 S N 1.696 117.407 115.700 0.018 0.000 2.399 191 S HA -0.222 4.249 4.470 0.001 0.000 0.231 191 S C 1.918 176.596 174.600 0.129 0.000 1.022 191 S CA 1.653 59.881 58.200 0.047 0.000 0.983 191 S CB -0.598 62.594 63.200 -0.014 0.000 0.803 191 S HN 0.695 nan 8.310 nan 0.000 0.480 192 T N 0.093 114.740 114.554 0.154 0.000 2.788 192 T HA -0.035 4.316 4.350 0.001 0.000 0.268 192 T C 1.987 177.037 174.700 0.584 0.000 1.044 192 T CA 1.506 63.802 62.100 0.327 0.000 1.139 192 T CB -0.912 68.145 68.868 0.314 0.000 0.867 192 T HN 0.403 nan 8.240 nan 0.000 0.454 193 S N 1.425 117.386 115.700 0.435 0.000 2.368 193 S HA 0.118 4.589 4.470 0.001 0.000 0.224 193 S C 2.001 176.789 174.600 0.314 0.000 1.029 193 S CA 0.925 59.342 58.200 0.363 0.000 0.988 193 S CB -0.488 62.871 63.200 0.265 0.000 0.838 193 S HN 0.484 nan 8.310 nan 0.000 0.462 194 I N 1.677 122.395 120.570 0.248 0.000 2.208 194 I HA -0.236 3.935 4.170 0.001 0.000 0.245 194 I C 2.454 178.704 176.117 0.222 0.000 1.097 194 I CA 1.356 62.774 61.300 0.197 0.000 1.363 194 I CB -0.475 37.610 38.000 0.141 0.000 1.051 194 I HN 0.344 nan 8.210 nan 0.000 0.413 195 E N -0.014 120.361 120.200 0.293 0.000 2.085 195 E HA -0.283 4.068 4.350 0.001 0.000 0.194 195 E C 2.087 178.903 176.600 0.359 0.000 0.994 195 E CA 1.591 58.185 56.400 0.323 0.000 0.801 195 E CB -0.285 29.643 29.700 0.379 0.000 0.743 195 E HN 0.502 nan 8.360 nan 0.000 0.453 196 Y N 1.184 121.637 120.300 0.255 0.000 2.145 196 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 196 Y C 2.171 178.054 175.900 -0.028 0.000 1.145 196 Y CA 1.233 59.281 58.100 -0.087 0.000 1.148 196 Y CB -0.273 37.923 38.460 -0.440 0.000 0.981 196 Y HN -0.181 nan 8.280 nan 0.000 0.507 197 V N 0.104 120.091 119.914 0.122 0.000 2.295 197 V HA -0.352 3.769 4.120 0.001 0.000 0.246 197 V C 2.517 178.601 176.094 -0.017 0.000 1.049 197 V CA 2.659 64.982 62.300 0.039 0.000 1.024 197 V CB -1.411 30.489 31.823 0.130 0.000 0.648 197 V HN 0.707 nan 8.190 nan 0.000 0.447 198 T N -3.013 111.561 114.554 0.035 0.000 2.995 198 T HA -0.170 4.180 4.350 0.001 0.000 0.269 198 T C 1.760 176.457 174.700 -0.005 0.000 1.091 198 T CA 0.729 62.844 62.100 0.025 0.000 1.128 198 T CB -0.251 68.651 68.868 0.056 0.000 0.891 198 T HN 0.343 nan 8.240 nan 0.000 0.492 199 Q N 1.031 120.814 119.800 -0.028 0.000 2.291 199 Q HA 0.044 4.384 4.340 0.001 0.000 0.206 199 Q C 2.051 177.989 176.000 -0.104 0.000 0.976 199 Q CA 1.215 56.984 55.803 -0.057 0.000 0.875 199 Q CB -0.095 28.597 28.738 -0.076 0.000 0.927 199 Q HN 0.626 nan 8.270 nan 0.000 0.450 200 R N -0.757 119.658 120.500 -0.142 0.000 2.419 200 R HA 0.186 4.526 4.340 0.001 0.000 0.235 200 R C -0.003 176.252 176.300 -0.075 0.000 0.899 200 R CA -0.017 55.998 56.100 -0.142 0.000 1.048 200 R CB 0.789 30.944 30.300 -0.242 0.000 1.182 200 R HN 0.050 nan 8.270 nan 0.000 0.544 201 N N 0.311 118.982 118.700 -0.049 0.000 2.623 201 N HA 0.110 4.850 4.740 0.001 0.000 0.256 201 N C -0.288 175.214 175.510 -0.014 0.000 1.045 201 N CA -0.193 52.844 53.050 -0.022 0.000 0.863 201 N CB 1.763 40.247 38.487 -0.005 0.000 1.182 201 N HN 0.059 nan 8.380 nan 0.000 0.523 202 c N 0.625 119.216 118.600 -0.015 0.000 2.449 202 c HA 0.002 4.573 4.570 0.001 0.000 0.283 202 c C 1.909 175.993 174.090 -0.009 0.000 1.453 202 c CA 0.193 56.515 56.329 -0.010 0.000 1.779 202 c CB -0.890 41.614 42.510 -0.011 0.000 1.779 202 c HN 0.626 nan 8.230 nan 0.000 0.546 203 N N 0.571 119.263 118.700 -0.013 0.000 2.412 203 N HA 0.187 4.927 4.740 0.001 0.000 0.184 203 N C 0.225 175.718 175.510 -0.027 0.000 1.101 203 N CA 0.502 53.539 53.050 -0.022 0.000 0.881 203 N CB 0.138 38.610 38.487 -0.025 0.000 0.969 203 N HN 0.512 nan 8.380 nan 0.000 0.459 204 L N -0.603 120.615 121.223 -0.008 0.000 2.352 204 L HA 0.511 4.852 4.340 0.001 0.000 0.269 204 L C 0.405 177.289 176.870 0.024 0.000 1.034 204 L CA -0.385 54.459 54.840 0.007 0.000 0.806 204 L CB 1.980 44.058 42.059 0.031 0.000 1.244 204 L HN -0.170 nan 8.230 nan 0.000 0.447 205 T N 0.009 114.590 114.554 0.045 0.000 2.853 205 T HA 0.170 4.521 4.350 0.001 0.000 0.311 205 T C -1.298 173.450 174.700 0.080 0.000 1.307 205 T CA -0.535 61.598 62.100 0.055 0.000 1.019 205 T CB 1.946 70.840 68.868 0.043 0.000 1.264 205 T HN 0.635 nan 8.240 nan 0.000 0.497 206 Q N 2.748 122.591 119.800 0.072 0.000 2.314 206 Q HA 0.452 4.792 4.340 0.001 0.000 0.258 206 Q C -0.735 175.304 176.000 0.064 0.000 0.954 206 Q CA -0.481 55.364 55.803 0.070 0.000 0.890 206 Q CB 0.450 29.223 28.738 0.059 0.000 1.210 206 Q HN 0.502 nan 8.270 nan 0.000 0.410 207 I N 3.995 124.601 120.570 0.061 0.000 2.378 207 I HA 0.465 4.636 4.170 0.001 0.000 0.291 207 I C 0.831 176.960 176.117 0.019 0.000 0.992 207 I CA 0.434 61.762 61.300 0.047 0.000 1.154 207 I CB 0.191 38.219 38.000 0.048 0.000 1.315 207 I HN 0.965 nan 8.210 nan 0.000 0.448 208 G N 4.857 113.666 108.800 0.015 0.000 2.693 208 G HA2 -0.025 3.935 3.960 0.001 0.000 0.226 208 G HA3 -0.025 3.935 3.960 0.001 0.000 0.226 208 G C 0.023 174.926 174.900 0.005 0.000 1.354 208 G CA -0.273 44.831 45.100 0.007 0.000 0.873 208 G HN 0.992 nan 8.290 nan 0.000 0.562 209 G N -1.720 107.079 108.800 -0.002 0.000 2.940 209 G HA2 0.685 4.646 3.960 0.001 0.000 0.164 209 G HA3 0.685 4.646 3.960 0.001 0.000 0.164 209 G C -0.710 174.174 174.900 -0.027 0.000 1.326 209 G CA -0.534 44.559 45.100 -0.012 0.000 1.020 209 G HN 0.945 nan 8.290 nan 0.000 0.586 210 L N 0.826 122.021 121.223 -0.047 0.000 2.305 210 L HA 0.348 4.688 4.340 0.001 0.000 0.281 210 L C 1.548 178.360 176.870 -0.097 0.000 1.085 210 L CA -0.238 54.550 54.840 -0.086 0.000 0.813 210 L CB 1.462 43.461 42.059 -0.100 0.000 1.157 210 L HN 0.590 nan 8.230 nan 0.000 0.436 211 I N -1.045 119.432 120.570 -0.156 0.000 3.419 211 I HA 0.199 4.370 4.170 0.001 0.000 0.286 211 I C -0.100 175.867 176.117 -0.249 0.000 1.268 211 I CA 0.285 61.489 61.300 -0.161 0.000 1.414 211 I CB 0.065 37.923 38.000 -0.236 0.000 1.074 211 I HN 0.621 nan 8.210 nan 0.000 0.457 212 D N 0.383 120.589 120.400 -0.324 0.000 2.812 212 D HA 0.438 5.079 4.640 0.001 0.000 0.318 212 D C -0.912 175.246 176.300 -0.235 0.000 1.234 212 D CA -0.635 53.182 54.000 -0.305 0.000 0.989 212 D CB 1.467 41.953 40.800 -0.523 0.000 1.442 212 D HN -0.054 nan 8.370 nan 0.000 0.537 213 S N -1.227 114.350 115.700 -0.206 0.000 2.619 213 S HA 0.666 5.137 4.470 0.001 0.000 0.280 213 S C -1.345 173.138 174.600 -0.195 0.000 1.150 213 S CA -0.706 57.384 58.200 -0.184 0.000 0.978 213 S CB 0.378 63.497 63.200 -0.135 0.000 1.041 213 S HN 0.726 nan 8.310 nan 0.000 0.485 214 K N 2.023 122.283 120.400 -0.233 0.000 2.556 214 K HA 0.788 5.109 4.320 0.001 0.000 0.289 214 K C -0.417 175.988 176.600 -0.325 0.000 1.040 214 K CA -1.251 54.885 56.287 -0.251 0.000 0.894 214 K CB 0.810 33.160 32.500 -0.249 0.000 1.547 214 K HN 0.658 nan 8.250 nan 0.000 0.417 215 G N -0.130 108.459 108.800 -0.351 0.000 2.658 215 G HA2 0.595 4.555 3.960 0.001 0.000 0.292 215 G HA3 0.595 4.555 3.960 0.001 0.000 0.292 215 G C -1.816 172.812 174.900 -0.452 0.000 1.320 215 G CA -0.651 44.187 45.100 -0.435 0.000 0.933 215 G HN 0.312 nan 8.290 nan 0.000 0.476 216 Y N -0.460 119.545 120.300 -0.492 0.000 2.334 216 Y HA 0.687 5.238 4.550 0.001 0.000 0.328 216 Y C 0.877 176.333 175.900 -0.739 0.000 1.130 216 Y CA -0.957 56.773 58.100 -0.618 0.000 1.163 216 Y CB 2.004 39.979 38.460 -0.809 0.000 1.207 216 Y HN 0.713 nan 8.280 nan 0.000 0.471 217 G N 0.590 109.345 108.800 -0.075 0.000 2.619 217 G HA2 0.522 4.482 3.960 0.001 0.000 0.296 217 G HA3 0.522 4.482 3.960 0.001 0.000 0.296 217 G C -1.763 173.467 174.900 0.550 0.000 1.334 217 G CA -0.890 44.344 45.100 0.223 0.000 0.934 217 G HN 0.424 nan 8.290 nan 0.000 0.476 218 V N 0.863 121.085 119.914 0.514 0.000 2.508 218 V HA 0.475 4.596 4.120 0.001 0.000 0.281 218 V C 1.283 177.454 176.094 0.129 0.000 1.041 218 V CA 0.272 62.753 62.300 0.303 0.000 1.016 218 V CB 0.877 32.813 31.823 0.189 0.000 0.984 218 V HN 0.904 nan 8.190 nan 0.000 0.478 219 G N 3.755 112.516 108.800 -0.066 0.000 2.415 219 G HA2 0.599 4.560 3.960 0.001 0.000 0.269 219 G HA3 0.599 4.560 3.960 0.001 0.000 0.269 219 G C -0.019 174.720 174.900 -0.269 0.000 1.209 219 G CA 0.153 45.019 45.100 -0.389 0.000 0.835 219 G HN 0.876 nan 8.290 nan 0.000 0.534 220 T N -0.225 114.151 114.554 -0.296 0.000 2.883 220 T HA 0.696 5.046 4.350 0.001 0.000 0.296 220 T C -3.146 171.397 174.700 -0.262 0.000 1.117 220 T CA -1.863 60.108 62.100 -0.216 0.000 1.006 220 T CB 2.364 71.170 68.868 -0.104 0.000 1.191 220 T HN 0.240 nan 8.240 nan 0.000 0.508 221 P HA 0.261 nan 4.420 nan 0.000 0.269 221 P C -0.054 177.138 177.300 -0.180 0.000 1.215 221 P CA -0.435 62.476 63.100 -0.315 0.000 0.780 221 P CB 0.231 31.642 31.700 -0.483 0.000 0.898 222 I N 1.611 122.085 120.570 -0.161 0.000 2.775 222 I HA 0.022 4.192 4.170 0.001 0.000 0.290 222 I C 1.554 177.657 176.117 -0.023 0.000 1.203 222 I CA 1.598 62.846 61.300 -0.087 0.000 1.433 222 I CB -0.441 37.514 38.000 -0.075 0.000 1.354 222 I HN 0.739 nan 8.210 nan 0.000 0.579 223 G N 3.816 112.606 108.800 -0.016 0.000 2.159 223 G HA2 -0.279 3.681 3.960 0.001 0.000 0.256 223 G HA3 -0.279 3.681 3.960 0.001 0.000 0.256 223 G C 0.408 175.316 174.900 0.013 0.000 0.977 223 G CA 0.282 45.384 45.100 0.004 0.000 0.652 223 G HN 0.767 nan 8.290 nan 0.000 0.531 224 S N 1.066 116.774 115.700 0.014 0.000 2.549 224 S HA 0.516 4.987 4.470 0.001 0.000 0.279 224 S C 0.129 174.733 174.600 0.006 0.000 1.321 224 S CA -0.230 57.992 58.200 0.036 0.000 1.054 224 S CB 1.389 64.624 63.200 0.057 0.000 0.899 224 S HN 0.171 nan 8.310 nan 0.000 0.497 225 P HA -0.001 nan 4.420 nan 0.000 0.225 225 P C 0.520 177.710 177.300 -0.184 0.000 1.156 225 P CA 0.882 63.896 63.100 -0.143 0.000 0.787 225 P CB -0.116 31.442 31.700 -0.237 0.000 0.802 226 Y N 0.171 120.450 120.300 -0.034 0.000 2.509 226 Y HA 0.005 4.555 4.550 0.001 0.000 0.293 226 Y C 2.865 178.753 175.900 -0.020 0.000 1.133 226 Y CA 0.564 58.640 58.100 -0.040 0.000 1.283 226 Y CB -0.625 37.770 38.460 -0.107 0.000 1.001 226 Y HN -0.140 nan 8.280 nan 0.000 0.555 227 R N 0.807 121.368 120.500 0.103 0.000 2.083 227 R HA -0.189 4.152 4.340 0.001 0.000 0.237 227 R C 1.046 177.392 176.300 0.077 0.000 1.137 227 R CA 2.176 58.321 56.100 0.075 0.000 0.951 227 R CB -0.338 29.986 30.300 0.040 0.000 0.851 227 R HN 0.285 nan 8.270 nan 0.000 0.434 228 D N 0.233 120.663 120.400 0.050 0.000 2.162 228 D HA -0.059 4.582 4.640 0.001 0.000 0.203 228 D C 1.895 178.230 176.300 0.058 0.000 0.967 228 D CA 0.953 54.981 54.000 0.046 0.000 0.840 228 D CB 0.034 40.848 40.800 0.022 0.000 0.972 228 D HN 0.298 nan 8.370 nan 0.000 0.482 229 K N 0.448 120.884 120.400 0.060 0.000 2.063 229 K HA -0.077 4.244 4.320 0.001 0.000 0.208 229 K C 2.250 178.929 176.600 0.131 0.000 1.048 229 K CA 0.762 57.103 56.287 0.089 0.000 0.928 229 K CB -0.027 32.532 32.500 0.099 0.000 0.713 229 K HN 0.163 nan 8.250 nan 0.000 0.442 230 I N 0.962 121.625 120.570 0.155 0.000 2.315 230 I HA -0.245 3.925 4.170 0.001 0.000 0.248 230 I C 2.273 178.471 176.117 0.136 0.000 1.117 230 I CA 1.136 62.532 61.300 0.160 0.000 1.404 230 I CB -0.338 37.755 38.000 0.155 0.000 1.071 230 I HN 0.188 nan 8.210 nan 0.000 0.419 231 T N 1.087 115.712 114.554 0.119 0.000 2.684 231 T HA -0.183 4.168 4.350 0.001 0.000 0.267 231 T C 1.883 176.639 174.700 0.093 0.000 1.036 231 T CA 1.613 63.777 62.100 0.108 0.000 1.148 231 T CB -0.257 68.664 68.868 0.088 0.000 0.863 231 T HN 0.219 nan 8.240 nan 0.000 0.436 232 I N 1.026 121.645 120.570 0.081 0.000 2.226 232 I HA -0.172 3.999 4.170 0.001 0.000 0.245 232 I C 2.771 178.932 176.117 0.073 0.000 1.100 232 I CA 1.100 62.440 61.300 0.068 0.000 1.374 232 I CB -0.380 37.654 38.000 0.056 0.000 1.057 232 I HN 0.186 nan 8.210 nan 0.000 0.413 233 A N 0.786 123.658 122.820 0.087 0.000 1.902 233 A HA -0.179 4.142 4.320 0.001 0.000 0.217 233 A C 2.293 179.927 177.584 0.084 0.000 1.181 233 A CA 1.542 53.629 52.037 0.083 0.000 0.623 233 A CB -0.851 18.209 19.000 0.101 0.000 0.818 233 A HN 0.384 nan 8.150 nan 0.000 0.443 234 I N -0.374 120.259 120.570 0.106 0.000 2.226 234 I HA -0.265 3.905 4.170 0.001 0.000 0.245 234 I C 2.332 178.514 176.117 0.107 0.000 1.100 234 I CA 1.101 62.477 61.300 0.127 0.000 1.374 234 I CB -0.278 37.832 38.000 0.183 0.000 1.057 234 I HN 0.293 nan 8.210 nan 0.000 0.413 235 L N 0.011 121.287 121.223 0.089 0.000 2.093 235 L HA -0.242 4.098 4.340 0.001 0.000 0.208 235 L C 2.676 179.581 176.870 0.060 0.000 1.085 235 L CA 1.310 56.192 54.840 0.070 0.000 0.755 235 L CB -0.625 41.468 42.059 0.056 0.000 0.904 235 L HN 0.359 nan 8.230 nan 0.000 0.435 236 Q N 0.669 120.503 119.800 0.057 0.000 2.030 236 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 236 Q C 2.370 178.399 176.000 0.049 0.000 0.986 236 Q CA 1.792 57.624 55.803 0.047 0.000 0.843 236 Q CB -0.154 28.610 28.738 0.043 0.000 0.904 236 Q HN 0.496 nan 8.270 nan 0.000 0.420 237 L N 0.472 121.729 121.223 0.056 0.000 2.042 237 L HA -0.247 4.094 4.340 0.001 0.000 0.210 237 L C 2.851 179.765 176.870 0.074 0.000 1.076 237 L CA 1.683 56.558 54.840 0.058 0.000 0.749 237 L CB -0.608 41.485 42.059 0.056 0.000 0.893 237 L HN 0.459 nan 8.230 nan 0.000 0.432 238 Q N 0.432 120.283 119.800 0.086 0.000 2.002 238 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 238 Q C 2.057 178.094 176.000 0.062 0.000 0.988 238 Q CA 2.054 57.909 55.803 0.086 0.000 0.843 238 Q CB -0.020 28.768 28.738 0.083 0.000 0.908 238 Q HN 0.524 nan 8.270 nan 0.000 0.420 239 E N -0.019 120.211 120.200 0.049 0.000 2.204 239 E HA -0.179 4.171 4.350 0.001 0.000 0.194 239 E C 1.613 178.235 176.600 0.035 0.000 0.989 239 E CA 0.928 57.349 56.400 0.035 0.000 0.824 239 E CB 0.073 29.791 29.700 0.030 0.000 0.756 239 E HN 0.441 nan 8.360 nan 0.000 0.477 240 E N -0.643 119.582 120.200 0.042 0.000 2.481 240 E HA 0.003 4.354 4.350 0.001 0.000 0.195 240 E C 1.020 177.651 176.600 0.052 0.000 1.047 240 E CA 0.322 56.746 56.400 0.041 0.000 0.867 240 E CB 0.383 30.106 29.700 0.038 0.000 0.858 240 E HN 0.371 nan 8.360 nan 0.000 0.513 241 G N 1.748 110.589 108.800 0.067 0.000 2.157 241 G HA2 -0.364 3.596 3.960 0.001 0.000 0.248 241 G HA3 -0.364 3.596 3.960 0.001 0.000 0.248 241 G C 1.045 176.017 174.900 0.119 0.000 0.979 241 G CA 0.766 45.926 45.100 0.100 0.000 0.650 241 G HN 0.196 nan 8.290 nan 0.000 0.529 242 K N 0.482 120.934 120.400 0.088 0.000 2.057 242 K HA 0.247 4.567 4.320 0.001 0.000 0.206 242 K C 2.524 179.176 176.600 0.087 0.000 1.050 242 K CA 1.686 58.015 56.287 0.069 0.000 0.935 242 K CB -0.426 32.099 32.500 0.042 0.000 0.715 242 K HN 0.459 nan 8.250 nan 0.000 0.439 243 L N -0.028 121.268 121.223 0.122 0.000 2.083 243 L HA -0.186 4.154 4.340 0.001 0.000 0.209 243 L C 2.674 179.680 176.870 0.227 0.000 1.083 243 L CA 1.588 56.535 54.840 0.179 0.000 0.752 243 L CB -0.697 41.499 42.059 0.228 0.000 0.899 243 L HN 0.459 nan 8.230 nan 0.000 0.433 244 H N 0.354 119.486 119.070 0.102 0.000 2.389 244 H HA -0.116 4.441 4.556 0.001 0.000 0.299 244 H C 2.263 177.645 175.328 0.090 0.000 1.081 244 H CA 1.367 57.461 56.048 0.077 0.000 1.345 244 H CB 0.197 29.983 29.762 0.041 0.000 1.393 244 H HN 0.295 nan 8.280 nan 0.000 0.520 245 M N -0.124 119.456 119.600 -0.033 0.000 2.175 245 M HA -0.159 4.322 4.480 0.001 0.000 0.264 245 M C 2.576 178.872 176.300 -0.006 0.000 1.063 245 M CA 1.392 56.645 55.300 -0.078 0.000 1.119 245 M CB -0.107 32.495 32.600 0.004 0.000 1.377 245 M HN 0.273 nan 8.290 nan 0.000 0.415 246 M N -0.182 119.470 119.600 0.086 0.000 2.132 246 M HA -0.210 4.270 4.480 0.001 0.000 0.263 246 M C 2.232 178.807 176.300 0.458 0.000 1.065 246 M CA 1.654 57.078 55.300 0.207 0.000 1.122 246 M CB -0.344 32.275 32.600 0.033 0.000 1.365 246 M HN 0.117 nan 8.290 nan 0.000 0.411 247 K N 0.646 121.283 120.400 0.395 0.000 2.026 247 K HA -0.255 4.065 4.320 0.001 0.000 0.208 247 K C 1.818 178.570 176.600 0.253 0.000 1.048 247 K CA 1.996 58.442 56.287 0.265 0.000 0.929 247 K CB -0.090 32.331 32.500 -0.131 0.000 0.713 247 K HN 0.171 nan 8.250 nan 0.000 0.439 248 E N 1.004 121.216 120.200 0.021 0.000 2.110 248 E HA -0.228 4.123 4.350 0.001 0.000 0.193 248 E C 1.879 178.534 176.600 0.090 0.000 0.988 248 E CA 1.599 58.007 56.400 0.014 0.000 0.804 248 E CB -0.066 29.527 29.700 -0.178 0.000 0.745 248 E HN 0.358 nan 8.360 nan 0.000 0.458 249 K N -0.658 119.767 120.400 0.042 0.000 2.032 249 K HA -0.176 4.144 4.320 0.001 0.000 0.209 249 K C 1.607 178.108 176.600 -0.164 0.000 1.048 249 K CA 1.809 58.011 56.287 -0.143 0.000 0.927 249 K CB -0.350 31.979 32.500 -0.285 0.000 0.712 249 K HN 0.275 nan 8.250 nan 0.000 0.441 250 W N -0.932 120.557 121.300 0.315 0.000 2.737 250 W HA 0.089 4.749 4.660 0.001 0.000 0.262 250 W C 1.942 178.634 176.519 0.289 0.000 1.282 250 W CA -0.511 57.010 57.345 0.293 0.000 1.386 250 W CB 0.020 29.672 29.460 0.320 0.000 1.099 250 W HN 0.169 nan 8.180 nan 0.000 0.621 251 W N 0.364 121.832 121.300 0.279 0.000 2.574 251 W HA 0.105 4.766 4.660 0.001 0.000 0.282 251 W C 1.005 177.583 176.519 0.098 0.000 1.197 251 W CA -0.015 57.477 57.345 0.245 0.000 1.376 251 W CB -0.403 29.166 29.460 0.183 0.000 1.091 251 W HN -0.414 nan 8.180 nan 0.000 0.569 252 R N 1.528 122.182 120.500 0.257 0.000 2.502 252 R HA 0.136 4.476 4.340 0.001 0.000 0.292 252 R C 0.527 176.847 176.300 0.034 0.000 0.998 252 R CA 0.748 56.919 56.100 0.118 0.000 1.056 252 R CB 0.352 30.694 30.300 0.071 0.000 0.939 252 R HN -0.040 nan 8.270 nan 0.000 0.411 253 G N 1.832 110.630 108.800 -0.004 0.000 2.574 253 G HA2 0.016 3.976 3.960 0.001 0.000 0.248 253 G HA3 0.016 3.976 3.960 0.001 0.000 0.248 253 G C -0.091 174.790 174.900 -0.031 0.000 1.422 253 G CA -0.572 44.497 45.100 -0.053 0.000 1.051 253 G HN 0.710 nan 8.290 nan 0.000 0.560 254 N N 0.447 119.125 118.700 -0.036 0.000 2.268 254 N HA 0.262 5.002 4.740 0.001 0.000 0.204 254 N C 0.835 176.336 175.510 -0.016 0.000 1.124 254 N CA 0.810 53.846 53.050 -0.024 0.000 0.838 254 N CB 0.537 39.010 38.487 -0.024 0.000 0.994 254 N HN 1.037 nan 8.380 nan 0.000 0.489 255 G N 0.074 108.866 108.800 -0.013 0.000 2.719 255 G HA2 -0.190 3.770 3.960 0.001 0.000 0.686 255 G HA3 -0.190 3.770 3.960 0.001 0.000 0.686 255 G C -0.887 174.008 174.900 -0.008 0.000 1.201 255 G CA -0.928 44.168 45.100 -0.006 0.000 0.768 255 G HN 0.252 nan 8.290 nan 0.000 0.629 256 c N 3.773 122.370 118.600 -0.003 0.000 2.291 256 c HA 0.632 5.203 4.570 0.001 0.000 0.322 256 c C -0.303 173.786 174.090 -0.002 0.000 1.205 256 c CA -0.958 55.368 56.329 -0.004 0.000 1.495 256 c CB -0.131 42.378 42.510 -0.002 0.000 2.127 256 c HN 0.899 nan 8.230 nan 0.000 0.452 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726