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 2bnd_1_B DATA FIRST_RESID 4 DATA SEQUENCE NAKPVYKRIL LKLSGEALQG TEXFGIDASI LDRMAQEIKE LVELGIQVGV DATA SEQUENCE VIGGGNLFRG AGLAKAGMNR VVGDHMGMLA TVMNGLAMRD ALHRAYVNAR DATA SEQUENCE LMSAIPLNAV CDSYSWAEAI SLLRNNRVVI LSAGTGNPFF TTDSAACLRG DATA SEQUENCE IEIEANVVLK ATKVDGVFTA DPAKDPTATM YEQLTYSEVL EKELKVMDLA DATA SEQUENCE AFTLARDHKL PIRVFNMNKP GALRRVVMGE KEGTLITE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.501 175.510 -0.015 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 4 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 5 A N 0.901 123.711 122.820 -0.017 0.000 1.836 5 A HA 0.274 4.594 4.320 0.000 0.000 0.215 5 A C 1.040 178.607 177.584 -0.028 0.000 1.214 5 A CA 2.252 54.275 52.037 -0.024 0.000 0.636 5 A CB -0.399 18.586 19.000 -0.026 0.000 0.847 5 A HN 1.137 nan 8.150 nan 0.000 0.451 6 K N -2.353 118.032 120.400 -0.025 0.000 6.750 6 K HA -0.084 4.236 4.320 0.000 0.000 0.600 6 K C -2.777 173.801 176.600 -0.038 0.000 2.563 6 K CA 0.243 56.516 56.287 -0.024 0.000 2.004 6 K CB -1.322 31.166 32.500 -0.020 0.000 2.501 6 K HN 0.491 nan 8.250 nan 0.000 0.183 7 P HA -0.061 nan 4.420 nan 0.000 0.266 7 P C 0.588 177.834 177.300 -0.090 0.000 1.186 7 P CA 0.127 63.200 63.100 -0.044 0.000 0.767 7 P CB 0.560 32.260 31.700 -0.000 0.000 0.820 8 V N -1.036 118.760 119.914 -0.196 0.000 3.647 8 V HA 0.275 4.395 4.120 0.000 0.000 0.279 8 V C -0.326 175.485 176.094 -0.473 0.000 1.314 8 V CA 0.365 62.447 62.300 -0.362 0.000 1.125 8 V CB -1.394 30.103 31.823 -0.544 0.000 0.907 8 V HN 0.299 nan 8.190 nan 0.000 0.434 9 Y N -0.309 119.985 120.300 -0.009 0.000 2.524 9 Y HA 0.695 5.245 4.550 0.000 0.000 0.347 9 Y C 0.709 176.608 175.900 -0.002 0.000 1.005 9 Y CA -1.484 56.613 58.100 -0.004 0.000 1.025 9 Y CB 2.388 40.844 38.460 -0.007 0.000 1.275 9 Y HN -0.192 nan 8.280 nan 0.000 0.460 10 K N 0.653 121.165 120.400 0.188 0.000 2.190 10 K HA 0.224 4.544 4.320 0.000 0.000 0.202 10 K C 0.168 176.811 176.600 0.073 0.000 1.045 10 K CA 0.372 56.718 56.287 0.098 0.000 0.976 10 K CB 0.655 33.198 32.500 0.072 0.000 0.849 10 K HN 0.435 nan 8.250 nan 0.000 0.468 11 R N 1.115 121.652 120.500 0.061 0.000 2.538 11 R HA 0.410 4.750 4.340 0.000 0.000 0.292 11 R C -1.309 174.975 176.300 -0.026 0.000 1.008 11 R CA -0.533 55.579 56.100 0.020 0.000 0.896 11 R CB 0.939 31.248 30.300 0.015 0.000 1.187 11 R HN 0.208 nan 8.270 nan 0.000 0.440 12 I N 0.638 121.183 120.570 -0.042 0.000 3.067 12 I HA 0.532 4.702 4.170 0.000 0.000 0.312 12 I C -1.412 174.676 176.117 -0.048 0.000 1.073 12 I CA -1.232 60.010 61.300 -0.097 0.000 1.016 12 I CB 2.143 40.070 38.000 -0.122 0.000 1.227 12 I HN 0.371 nan 8.210 nan 0.000 0.456 13 L N 4.815 126.007 121.223 -0.052 0.000 2.366 13 L HA 0.479 4.819 4.340 0.000 0.000 0.266 13 L C -1.241 175.634 176.870 0.009 0.000 1.010 13 L CA -0.614 54.218 54.840 -0.013 0.000 0.879 13 L CB 1.147 43.199 42.059 -0.011 0.000 1.228 13 L HN 0.676 nan 8.230 nan 0.000 0.439 14 L N 5.766 127.007 121.223 0.029 0.000 2.278 14 L HA 0.357 4.697 4.340 0.000 0.000 0.287 14 L C 0.030 176.938 176.870 0.063 0.000 1.072 14 L CA 0.225 55.108 54.840 0.072 0.000 0.819 14 L CB 0.493 42.603 42.059 0.085 0.000 1.176 14 L HN 0.418 nan 8.230 nan 0.000 0.435 15 K N 6.876 127.320 120.400 0.074 0.000 2.268 15 K HA 0.329 4.649 4.320 0.000 0.000 0.276 15 K C -1.383 175.234 176.600 0.028 0.000 1.080 15 K CA -0.272 56.041 56.287 0.044 0.000 0.910 15 K CB 0.227 32.754 32.500 0.045 0.000 1.163 15 K HN 0.702 nan 8.250 nan 0.000 0.465 16 L N 3.482 124.713 121.223 0.013 0.000 2.257 16 L HA 0.242 4.582 4.340 0.000 0.000 0.290 16 L C 0.313 177.170 176.870 -0.023 0.000 1.044 16 L CA -0.581 54.253 54.840 -0.010 0.000 0.810 16 L CB 1.456 43.513 42.059 -0.002 0.000 1.193 16 L HN 0.503 nan 8.230 nan 0.000 0.425 17 S N 1.795 117.470 115.700 -0.041 0.000 2.564 17 S HA 0.115 4.585 4.470 0.000 0.000 0.278 17 S C 1.275 175.854 174.600 -0.036 0.000 1.333 17 S CA -0.053 58.127 58.200 -0.034 0.000 1.048 17 S CB 1.660 64.834 63.200 -0.043 0.000 0.900 17 S HN 0.850 nan 8.310 nan 0.000 0.505 18 G N 1.630 110.413 108.800 -0.028 0.000 2.421 18 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 18 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 18 G C 1.085 175.958 174.900 -0.045 0.000 1.171 18 G CA 0.447 45.524 45.100 -0.038 0.000 0.775 18 G HN 0.776 nan 8.290 nan 0.000 0.543 19 E N 0.531 120.709 120.200 -0.036 0.000 2.187 19 E HA -0.175 4.175 4.350 0.000 0.000 0.199 19 E C 2.607 179.181 176.600 -0.042 0.000 1.004 19 E CA 0.794 57.173 56.400 -0.035 0.000 0.813 19 E CB -0.180 29.503 29.700 -0.029 0.000 0.736 19 E HN 0.441 nan 8.360 nan 0.000 0.468 20 A N 0.347 123.137 122.820 -0.050 0.000 2.252 20 A HA 0.016 4.336 4.320 0.000 0.000 0.207 20 A C 1.603 179.159 177.584 -0.047 0.000 1.194 20 A CA 0.385 52.389 52.037 -0.054 0.000 0.809 20 A CB -0.104 18.851 19.000 -0.074 0.000 0.814 20 A HN 0.129 nan 8.150 nan 0.000 0.482 21 L N -1.732 119.462 121.223 -0.049 0.000 2.808 21 L HA 0.130 4.470 4.340 0.000 0.000 0.246 21 L C 2.005 178.842 176.870 -0.055 0.000 1.153 21 L CA 0.022 54.832 54.840 -0.050 0.000 0.956 21 L CB -0.054 41.969 42.059 -0.059 0.000 1.270 21 L HN 0.367 nan 8.230 nan 0.000 0.528 22 Q N 1.152 120.923 119.800 -0.047 0.000 2.008 22 Q HA 0.042 4.382 4.340 0.000 0.000 0.196 22 Q C 1.277 177.263 176.000 -0.024 0.000 0.973 22 Q CA 1.045 56.825 55.803 -0.038 0.000 0.826 22 Q CB -0.008 28.718 28.738 -0.019 0.000 0.894 22 Q HN 0.505 nan 8.270 nan 0.000 0.439 23 G N 1.695 110.483 108.800 -0.020 0.000 2.314 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 23 G C -0.373 174.524 174.900 -0.006 0.000 1.059 23 G CA 0.341 45.433 45.100 -0.014 0.000 0.982 23 G HN 0.339 nan 8.290 nan 0.000 0.505 24 T N -1.574 112.977 114.554 -0.004 0.000 0.545 24 T HA 0.090 4.440 4.350 0.000 0.000 0.773 24 T C 0.287 174.995 174.700 0.014 0.000 0.992 24 T CA 1.022 63.123 62.100 0.001 0.000 4.074 24 T CB -0.519 68.349 68.868 -0.000 0.000 2.302 24 T HN 2.059 nan 8.240 nan 0.000 0.398 28 G N 1.497 109.906 108.800 -0.651 0.000 2.615 28 G HA2 -0.039 3.921 3.960 0.000 0.000 0.218 28 G HA3 -0.039 3.921 3.960 0.000 0.000 0.218 28 G C -1.570 173.147 174.900 -0.306 0.000 1.339 28 G CA -0.361 44.373 45.100 -0.610 0.000 0.884 28 G HN 0.968 nan 8.290 nan 0.000 0.559 29 I N 0.381 120.828 120.570 -0.206 0.000 2.569 29 I HA 0.369 4.539 4.170 0.000 0.000 0.296 29 I C -0.869 175.200 176.117 -0.079 0.000 1.028 29 I CA -0.703 60.518 61.300 -0.131 0.000 1.082 29 I CB 2.104 40.030 38.000 -0.124 0.000 1.264 29 I HN 0.469 nan 8.210 nan 0.000 0.429 30 D N 4.574 124.940 120.400 -0.058 0.000 2.428 30 D HA 0.344 4.984 4.640 0.000 0.000 0.221 30 D C 0.897 177.178 176.300 -0.032 0.000 1.123 30 D CA -0.122 53.857 54.000 -0.037 0.000 0.869 30 D CB 1.813 42.597 40.800 -0.027 0.000 1.032 30 D HN 0.687 nan 8.370 nan 0.000 0.506 31 A N 3.149 125.952 122.820 -0.030 0.000 1.915 31 A HA -0.277 4.043 4.320 0.000 0.000 0.220 31 A C 2.174 179.747 177.584 -0.018 0.000 1.198 31 A CA 2.543 54.565 52.037 -0.026 0.000 0.647 31 A CB -0.607 18.381 19.000 -0.021 0.000 0.825 31 A HN 0.627 nan 8.150 nan 0.000 0.456 32 S N -0.509 115.184 115.700 -0.012 0.000 2.402 32 S HA -0.067 4.403 4.470 0.000 0.000 0.229 32 S C 1.888 176.486 174.600 -0.004 0.000 1.021 32 S CA 1.308 59.504 58.200 -0.006 0.000 0.974 32 S CB -0.623 62.576 63.200 -0.002 0.000 0.800 32 S HN 0.486 nan 8.310 nan 0.000 0.484 33 I N 0.379 120.943 120.570 -0.009 0.000 2.252 33 I HA -0.100 4.070 4.170 0.000 0.000 0.245 33 I C 2.279 178.392 176.117 -0.006 0.000 1.102 33 I CA 0.758 62.055 61.300 -0.006 0.000 1.385 33 I CB -0.202 37.789 38.000 -0.014 0.000 1.064 33 I HN 0.268 nan 8.210 nan 0.000 0.414 34 L N 0.531 121.745 121.223 -0.016 0.000 2.012 34 L HA -0.286 4.054 4.340 0.000 0.000 0.210 34 L C 2.033 178.895 176.870 -0.012 0.000 1.073 34 L CA 1.938 56.767 54.840 -0.019 0.000 0.748 34 L CB -0.854 41.186 42.059 -0.032 0.000 0.891 34 L HN 0.210 nan 8.230 nan 0.000 0.431 35 D N -1.268 119.125 120.400 -0.010 0.000 2.178 35 D HA -0.183 4.457 4.640 0.000 0.000 0.201 35 D C 2.345 178.650 176.300 0.007 0.000 0.980 35 D CA 0.701 54.699 54.000 -0.005 0.000 0.842 35 D CB -0.101 40.698 40.800 -0.002 0.000 0.948 35 D HN 0.182 nan 8.370 nan 0.000 0.472 36 R N 0.044 120.551 120.500 0.011 0.000 2.073 36 R HA -0.022 4.319 4.340 0.000 0.000 0.229 36 R C 1.956 178.273 176.300 0.029 0.000 1.120 36 R CA 0.649 56.761 56.100 0.022 0.000 0.967 36 R CB -0.080 30.234 30.300 0.023 0.000 0.862 36 R HN 0.126 nan 8.270 nan 0.000 0.436 37 M N 0.025 119.641 119.600 0.026 0.000 2.229 37 M HA -0.048 4.432 4.480 0.000 0.000 0.264 37 M C 2.312 178.630 176.300 0.031 0.000 1.063 37 M CA 1.248 56.570 55.300 0.036 0.000 1.114 37 M CB -0.981 31.637 32.600 0.030 0.000 1.387 37 M HN 0.140 nan 8.290 nan 0.000 0.420 38 A N -0.077 122.754 122.820 0.018 0.000 1.902 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.164 179.766 177.584 0.030 0.000 1.181 38 A CA 1.183 53.230 52.037 0.016 0.000 0.623 38 A CB -0.446 18.555 19.000 0.001 0.000 0.818 38 A HN 0.426 nan 8.150 nan 0.000 0.443 39 Q N -0.067 119.752 119.800 0.032 0.000 2.050 39 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 39 Q C 1.882 177.906 176.000 0.040 0.000 0.980 39 Q CA 1.828 57.655 55.803 0.039 0.000 0.840 39 Q CB -0.464 28.296 28.738 0.037 0.000 0.898 39 Q HN 0.809 nan 8.270 nan 0.000 0.424 40 E N 0.040 120.265 120.200 0.041 0.000 2.204 40 E HA -0.087 4.263 4.350 0.000 0.000 0.194 40 E C 2.037 178.662 176.600 0.041 0.000 0.989 40 E CA 0.491 56.917 56.400 0.043 0.000 0.824 40 E CB 0.001 29.734 29.700 0.056 0.000 0.756 40 E HN 0.337 nan 8.360 nan 0.000 0.477 41 I N 0.949 121.544 120.570 0.042 0.000 2.500 41 I HA -0.191 3.979 4.170 0.000 0.000 0.252 41 I C 2.527 178.667 176.117 0.038 0.000 1.142 41 I CA 0.684 62.008 61.300 0.040 0.000 1.451 41 I CB -0.095 37.928 38.000 0.038 0.000 1.093 41 I HN -0.003 nan 8.210 nan 0.000 0.430 42 K N 1.439 121.863 120.400 0.041 0.000 2.063 42 K HA -0.279 4.041 4.320 0.000 0.000 0.208 42 K C 2.061 178.685 176.600 0.039 0.000 1.048 42 K CA 1.908 58.223 56.287 0.046 0.000 0.928 42 K CB -0.064 32.469 32.500 0.056 0.000 0.713 42 K HN 0.270 nan 8.250 nan 0.000 0.442 43 E N 0.601 120.822 120.200 0.035 0.000 2.077 43 E HA -0.197 4.153 4.350 0.000 0.000 0.193 43 E C 2.061 178.676 176.600 0.024 0.000 0.989 43 E CA 1.203 57.619 56.400 0.028 0.000 0.800 43 E CB -0.078 29.637 29.700 0.024 0.000 0.746 43 E HN 0.346 nan 8.360 nan 0.000 0.452 44 L N 0.288 121.526 121.223 0.025 0.000 2.046 44 L HA -0.174 4.166 4.340 0.000 0.000 0.208 44 L C 2.564 179.449 176.870 0.026 0.000 1.077 44 L CA 0.770 55.625 54.840 0.024 0.000 0.747 44 L CB -0.438 41.636 42.059 0.025 0.000 0.896 44 L HN 0.124 nan 8.230 nan 0.000 0.432 45 V N 0.006 119.937 119.914 0.028 0.000 2.358 45 V HA -0.233 3.887 4.120 0.000 0.000 0.246 45 V C 2.317 178.425 176.094 0.025 0.000 1.047 45 V CA 1.710 64.027 62.300 0.028 0.000 1.035 45 V CB -0.417 31.426 31.823 0.033 0.000 0.658 45 V HN 0.472 nan 8.190 nan 0.000 0.452 46 E N -0.255 119.960 120.200 0.025 0.000 2.204 46 E HA -0.162 4.188 4.350 0.000 0.000 0.194 46 E C 1.785 178.395 176.600 0.016 0.000 0.989 46 E CA 0.601 57.013 56.400 0.021 0.000 0.824 46 E CB -0.095 29.618 29.700 0.022 0.000 0.756 46 E HN 0.302 nan 8.360 nan 0.000 0.477 47 L N -0.170 121.063 121.223 0.017 0.000 2.610 47 L HA 0.091 4.431 4.340 0.000 0.000 0.232 47 L C 1.382 178.262 176.870 0.016 0.000 1.149 47 L CA 1.371 56.220 54.840 0.014 0.000 0.872 47 L CB -0.452 41.616 42.059 0.015 0.000 0.992 47 L HN 0.283 nan 8.230 nan 0.000 0.447 48 G N -0.622 108.189 108.800 0.017 0.000 2.157 48 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 48 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 48 G C 0.478 175.391 174.900 0.023 0.000 0.979 48 G CA 0.185 45.296 45.100 0.017 0.000 0.650 48 G HN 0.322 nan 8.290 nan 0.000 0.529 49 I N 1.757 122.343 120.570 0.028 0.000 2.371 49 I HA 0.217 4.387 4.170 0.000 0.000 0.290 49 I C 0.853 176.986 176.117 0.027 0.000 1.028 49 I CA -0.446 60.875 61.300 0.035 0.000 1.345 49 I CB 0.935 38.961 38.000 0.044 0.000 1.407 49 I HN 0.162 nan 8.210 nan 0.000 0.501 50 Q N 5.720 125.534 119.800 0.023 0.000 2.304 50 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 50 Q C -0.912 175.096 176.000 0.013 0.000 0.965 50 Q CA -0.376 55.436 55.803 0.014 0.000 0.898 50 Q CB 1.739 30.481 28.738 0.007 0.000 1.196 50 Q HN 0.431 nan 8.270 nan 0.000 0.402 51 V N 1.855 121.777 119.914 0.013 0.000 2.376 51 V HA 0.490 4.610 4.120 0.000 0.000 0.287 51 V C 0.258 176.360 176.094 0.014 0.000 1.015 51 V CA -0.812 61.497 62.300 0.014 0.000 0.834 51 V CB 1.586 33.422 31.823 0.021 0.000 1.001 51 V HN 0.874 nan 8.190 nan 0.000 0.428 52 G N 2.610 111.417 108.800 0.012 0.000 2.343 52 G HA2 0.579 4.539 3.960 0.000 0.000 0.319 52 G HA3 0.579 4.539 3.960 0.000 0.000 0.319 52 G C -1.133 173.777 174.900 0.016 0.000 1.126 52 G CA -0.580 44.531 45.100 0.017 0.000 0.889 52 G HN 0.698 nan 8.290 nan 0.000 0.457 53 V N 3.987 123.910 119.914 0.015 0.000 2.482 53 V HA 0.503 4.623 4.120 0.000 0.000 0.295 53 V C -0.628 175.468 176.094 0.004 0.000 1.026 53 V CA -0.603 61.706 62.300 0.015 0.000 0.856 53 V CB 1.576 33.410 31.823 0.018 0.000 1.001 53 V HN 0.514 nan 8.190 nan 0.000 0.424 54 V N 8.414 128.330 119.914 0.002 0.000 2.461 54 V HA 0.467 4.587 4.120 0.000 0.000 0.275 54 V C 0.200 176.292 176.094 -0.003 0.000 1.047 54 V CA -0.125 62.169 62.300 -0.010 0.000 0.955 54 V CB 1.493 33.310 31.823 -0.011 0.000 0.988 54 V HN 0.799 nan 8.190 nan 0.000 0.471 55 I N 3.486 124.050 120.570 -0.011 0.000 2.562 55 I HA 0.776 4.946 4.170 0.000 0.000 0.301 55 I C 0.748 176.861 176.117 -0.008 0.000 1.003 55 I CA -0.113 61.181 61.300 -0.010 0.000 1.127 55 I CB 1.851 39.841 38.000 -0.017 0.000 1.304 55 I HN 0.706 nan 8.210 nan 0.000 0.446 56 G N 2.859 111.655 108.800 -0.007 0.000 2.583 56 G HA2 0.525 4.485 3.960 0.000 0.000 0.280 56 G HA3 0.525 4.485 3.960 0.000 0.000 0.280 56 G C 0.232 175.131 174.900 -0.001 0.000 1.376 56 G CA -0.102 44.999 45.100 0.001 0.000 1.043 56 G HN 0.806 nan 8.290 nan 0.000 0.538 57 G N -1.801 107.005 108.800 0.010 0.000 4.000 57 G HA2 0.359 4.319 3.960 0.000 0.000 0.260 57 G HA3 0.359 4.319 3.960 0.000 0.000 0.260 57 G C 1.216 176.122 174.900 0.010 0.000 1.047 57 G CA 1.123 46.230 45.100 0.012 0.000 0.860 57 G HN 1.054 nan 8.290 nan 0.000 0.464 58 G N 2.234 111.037 108.800 0.006 0.000 2.532 58 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 58 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 58 G C 1.576 176.467 174.900 -0.014 0.000 1.102 58 G CA 1.477 46.580 45.100 0.005 0.000 0.742 58 G HN 0.561 nan 8.290 nan 0.000 0.577 59 N N 0.281 118.953 118.700 -0.046 0.000 2.457 59 N HA 0.037 4.777 4.740 0.000 0.000 0.180 59 N C 1.826 177.257 175.510 -0.133 0.000 1.050 59 N CA 0.818 53.824 53.050 -0.073 0.000 0.906 59 N CB -0.225 38.192 38.487 -0.116 0.000 0.968 59 N HN 0.434 nan 8.380 nan 0.000 0.445 60 L N -2.177 118.943 121.223 -0.171 0.000 2.453 60 L HA 0.413 4.753 4.340 0.000 0.000 0.190 60 L C -0.207 176.320 176.870 -0.572 0.000 1.093 60 L CA 0.357 54.986 54.840 -0.351 0.000 0.834 60 L CB 0.075 41.995 42.059 -0.232 0.000 1.090 60 L HN -0.116 nan 8.230 nan 0.000 0.489 61 F N -1.062 118.930 119.950 0.071 0.000 2.654 61 F HA 0.520 5.047 4.527 0.000 0.000 0.308 61 F C -0.466 175.354 175.800 0.034 0.000 1.108 61 F CA -0.736 57.301 58.000 0.063 0.000 0.957 61 F CB 1.799 40.831 39.000 0.054 0.000 1.309 61 F HN -0.258 nan 8.300 nan 0.000 0.446 62 R N 0.301 120.948 120.500 0.245 0.000 2.532 62 R HA 0.399 4.739 4.340 0.000 0.000 0.297 62 R C 0.831 177.193 176.300 0.103 0.000 0.984 62 R CA -0.513 55.666 56.100 0.131 0.000 0.884 62 R CB 1.972 32.323 30.300 0.084 0.000 1.182 62 R HN 0.932 nan 8.270 nan 0.000 0.442 63 G N 1.958 110.789 108.800 0.052 0.000 2.553 63 G HA2 -0.385 3.575 3.960 0.000 0.000 0.218 63 G HA3 -0.385 3.575 3.960 0.000 0.000 0.218 63 G C 1.331 176.232 174.900 0.001 0.000 1.195 63 G CA 1.294 46.390 45.100 -0.005 0.000 0.779 63 G HN 0.674 nan 8.290 nan 0.000 0.577 64 A N 0.758 123.585 122.820 0.011 0.000 1.958 64 A HA 0.030 4.350 4.320 0.000 0.000 0.221 64 A C 2.724 180.326 177.584 0.029 0.000 1.178 64 A CA 2.470 54.520 52.037 0.022 0.000 0.642 64 A CB -1.207 17.811 19.000 0.030 0.000 0.816 64 A HN 0.724 nan 8.150 nan 0.000 0.453 65 G N -0.205 108.622 108.800 0.045 0.000 2.433 65 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 65 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 65 G C 1.552 176.484 174.900 0.053 0.000 1.186 65 G CA 1.074 46.206 45.100 0.052 0.000 0.779 65 G HN 0.459 nan 8.290 nan 0.000 0.543 66 L N 0.862 122.123 121.223 0.064 0.000 2.042 66 L HA -0.086 4.254 4.340 0.000 0.000 0.210 66 L C 3.439 180.317 176.870 0.013 0.000 1.076 66 L CA 1.014 55.881 54.840 0.044 0.000 0.749 66 L CB -0.518 41.553 42.059 0.020 0.000 0.893 66 L HN 0.305 nan 8.230 nan 0.000 0.432 67 A N 0.307 123.129 122.820 0.004 0.000 1.917 67 A HA -0.257 4.063 4.320 0.000 0.000 0.219 67 A C 2.341 179.930 177.584 0.009 0.000 1.182 67 A CA 1.946 53.983 52.037 -0.000 0.000 0.633 67 A CB -0.435 18.567 19.000 0.004 0.000 0.819 67 A HN 0.354 nan 8.150 nan 0.000 0.448 68 K N -0.552 119.857 120.400 0.015 0.000 2.209 68 K HA -0.029 4.291 4.320 0.000 0.000 0.204 68 K C 1.973 178.580 176.600 0.011 0.000 1.048 68 K CA 0.979 57.275 56.287 0.014 0.000 0.940 68 K CB -0.257 32.252 32.500 0.015 0.000 0.729 68 K HN 0.464 nan 8.250 nan 0.000 0.451 69 A N 0.128 122.956 122.820 0.014 0.000 2.206 69 A HA 0.134 4.454 4.320 0.000 0.000 0.211 69 A C 1.479 179.067 177.584 0.006 0.000 1.158 69 A CA 1.163 53.207 52.037 0.012 0.000 0.761 69 A CB -0.126 18.886 19.000 0.019 0.000 0.801 69 A HN 0.440 nan 8.150 nan 0.000 0.473 70 G N -1.946 106.856 108.800 0.003 0.000 2.255 70 G HA2 -0.196 3.764 3.960 0.000 0.000 0.196 70 G HA3 -0.196 3.764 3.960 0.000 0.000 0.196 70 G C 0.321 175.216 174.900 -0.009 0.000 0.998 70 G CA 0.097 45.196 45.100 -0.002 0.000 0.656 70 G HN 0.486 nan 8.290 nan 0.000 0.490 71 M N 1.345 120.935 119.600 -0.015 0.000 2.207 71 M HA 0.339 4.819 4.480 0.000 0.000 0.311 71 M C 0.163 176.440 176.300 -0.038 0.000 1.127 71 M CA -0.224 55.057 55.300 -0.032 0.000 1.181 71 M CB 0.192 32.765 32.600 -0.045 0.000 1.409 71 M HN 0.128 nan 8.290 nan 0.000 0.461 72 N N 2.207 120.875 118.700 -0.053 0.000 2.468 72 N HA -0.019 4.721 4.740 0.000 0.000 0.265 72 N C 0.513 175.968 175.510 -0.092 0.000 1.199 72 N CA 0.090 53.105 53.050 -0.059 0.000 0.928 72 N CB 1.059 39.503 38.487 -0.071 0.000 1.059 72 N HN 0.545 nan 8.380 nan 0.000 0.467 73 R N 3.038 123.496 120.500 -0.070 0.000 2.119 73 R HA -0.121 4.219 4.340 0.000 0.000 0.246 73 R C 1.421 177.557 176.300 -0.273 0.000 1.146 73 R CA 1.567 57.595 56.100 -0.120 0.000 0.962 73 R CB -0.850 29.433 30.300 -0.029 0.000 0.863 73 R HN 0.494 nan 8.270 nan 0.000 0.442 74 V N -0.402 119.333 119.914 -0.298 0.000 2.407 74 V HA -0.179 3.941 4.120 0.000 0.000 0.248 74 V C 2.253 177.991 176.094 -0.593 0.000 1.055 74 V CA 1.695 63.722 62.300 -0.456 0.000 1.049 74 V CB -0.319 31.308 31.823 -0.328 0.000 0.662 74 V HN 0.185 nan 8.190 nan 0.000 0.455 75 V N 0.866 120.537 119.914 -0.404 0.000 2.667 75 V HA -0.065 4.055 4.120 0.000 0.000 0.252 75 V C 2.532 178.501 176.094 -0.208 0.000 1.065 75 V CA 1.747 63.848 62.300 -0.332 0.000 1.083 75 V CB -1.086 30.631 31.823 -0.176 0.000 0.692 75 V HN 0.593 nan 8.190 nan 0.000 0.468 76 G N -0.170 108.515 108.800 -0.192 0.000 2.404 76 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 76 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 76 G C 1.243 176.083 174.900 -0.101 0.000 1.174 76 G CA 0.869 45.890 45.100 -0.132 0.000 0.780 76 G HN 0.472 nan 8.290 nan 0.000 0.537 77 D N -0.003 120.313 120.400 -0.140 0.000 2.144 77 D HA -0.056 4.584 4.640 0.000 0.000 0.199 77 D C 2.028 178.359 176.300 0.052 0.000 0.984 77 D CA 0.721 54.680 54.000 -0.067 0.000 0.834 77 D CB -0.393 40.318 40.800 -0.148 0.000 0.955 77 D HN 0.524 nan 8.370 nan 0.000 0.465 78 H N -0.137 118.874 119.070 -0.098 0.000 2.290 78 H HA -0.059 4.497 4.556 0.000 0.000 0.298 78 H C 2.318 177.599 175.328 -0.078 0.000 1.087 78 H CA 0.831 56.832 56.048 -0.077 0.000 1.291 78 H CB 0.043 29.759 29.762 -0.077 0.000 1.369 78 H HN 0.070 nan 8.280 nan 0.000 0.492 79 M N 0.042 119.652 119.600 0.016 0.000 2.080 79 M HA -0.155 4.325 4.480 0.000 0.000 0.260 79 M C 2.744 179.034 176.300 -0.016 0.000 1.068 79 M CA 1.577 56.815 55.300 -0.103 0.000 1.109 79 M CB -0.357 32.047 32.600 -0.328 0.000 1.342 79 M HN 0.384 nan 8.290 nan 0.000 0.405 80 G N 0.077 108.895 108.800 0.030 0.000 2.491 80 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 80 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 80 G C 1.481 176.426 174.900 0.075 0.000 1.180 80 G CA 0.969 46.129 45.100 0.100 0.000 0.774 80 G HN 0.376 nan 8.290 nan 0.000 0.562 81 M N -0.189 119.439 119.600 0.048 0.000 2.202 81 M HA 0.063 4.543 4.480 0.000 0.000 0.262 81 M C 2.513 178.821 176.300 0.014 0.000 1.063 81 M CA 0.877 56.191 55.300 0.024 0.000 1.097 81 M CB -0.249 32.355 32.600 0.006 0.000 1.382 81 M HN 0.185 nan 8.290 nan 0.000 0.413 82 L N -0.355 120.878 121.223 0.016 0.000 2.291 82 L HA -0.095 4.245 4.340 0.000 0.000 0.214 82 L C 2.560 179.452 176.870 0.036 0.000 1.120 82 L CA 0.589 55.435 54.840 0.010 0.000 0.799 82 L CB -0.271 41.787 42.059 -0.001 0.000 0.925 82 L HN 0.246 nan 8.230 nan 0.000 0.446 83 A N -0.353 122.513 122.820 0.076 0.000 1.897 83 A HA -0.207 4.113 4.320 0.000 0.000 0.215 83 A C 2.357 179.958 177.584 0.029 0.000 1.181 83 A CA 1.927 54.017 52.037 0.089 0.000 0.620 83 A CB -0.953 18.145 19.000 0.163 0.000 0.821 83 A HN 0.538 nan 8.150 nan 0.000 0.443 84 T N -1.981 112.588 114.554 0.024 0.000 2.720 84 T HA -0.162 4.188 4.350 0.000 0.000 0.268 84 T C 1.700 176.394 174.700 -0.010 0.000 1.037 84 T CA 1.793 63.894 62.100 0.002 0.000 1.144 84 T CB -0.961 67.908 68.868 0.001 0.000 0.864 84 T HN 0.083 nan 8.240 nan 0.000 0.444 85 V N 1.819 121.729 119.914 -0.007 0.000 2.295 85 V HA -0.150 3.970 4.120 0.000 0.000 0.246 85 V C 2.867 178.949 176.094 -0.019 0.000 1.049 85 V CA 2.221 64.513 62.300 -0.014 0.000 1.024 85 V CB -0.777 31.039 31.823 -0.012 0.000 0.648 85 V HN 0.474 nan 8.190 nan 0.000 0.447 86 M N 0.107 119.700 119.600 -0.013 0.000 2.108 86 M HA -0.196 4.284 4.480 0.000 0.000 0.261 86 M C 2.108 178.384 176.300 -0.041 0.000 1.066 86 M CA 1.784 57.071 55.300 -0.023 0.000 1.107 86 M CB -0.641 31.950 32.600 -0.014 0.000 1.356 86 M HN 0.369 nan 8.290 nan 0.000 0.406 87 N N 0.319 118.994 118.700 -0.041 0.000 2.270 87 N HA -0.054 4.686 4.740 0.000 0.000 0.181 87 N C 1.797 177.278 175.510 -0.049 0.000 1.016 87 N CA 1.482 54.501 53.050 -0.052 0.000 0.870 87 N CB -0.552 37.906 38.487 -0.048 0.000 0.979 87 N HN 0.436 nan 8.380 nan 0.000 0.431 88 G N 0.759 109.535 108.800 -0.041 0.000 2.443 88 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 88 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 88 G C 1.517 176.381 174.900 -0.061 0.000 1.131 88 G CA 0.202 45.275 45.100 -0.044 0.000 0.775 88 G HN 0.138 nan 8.290 nan 0.000 0.547 89 L N 1.249 122.438 121.223 -0.056 0.000 2.044 89 L HA 0.215 4.555 4.340 0.000 0.000 0.205 89 L C 3.139 179.960 176.870 -0.081 0.000 1.075 89 L CA 1.775 56.576 54.840 -0.066 0.000 0.747 89 L CB -1.070 40.962 42.059 -0.046 0.000 0.903 89 L HN 0.262 nan 8.230 nan 0.000 0.435 90 A N -1.368 121.410 122.820 -0.070 0.000 1.930 90 A HA -0.252 4.068 4.320 0.000 0.000 0.217 90 A C 2.280 179.816 177.584 -0.079 0.000 1.175 90 A CA 1.989 53.983 52.037 -0.071 0.000 0.627 90 A CB -0.552 18.408 19.000 -0.066 0.000 0.815 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 M N -0.204 119.351 119.600 -0.076 0.000 2.175 91 M HA -0.072 4.408 4.480 0.000 0.000 0.264 91 M C 2.067 178.302 176.300 -0.110 0.000 1.063 91 M CA 1.867 57.123 55.300 -0.073 0.000 1.119 91 M CB -0.469 32.099 32.600 -0.054 0.000 1.377 91 M HN 0.449 nan 8.290 nan 0.000 0.415 92 R N -0.540 119.867 120.500 -0.154 0.000 2.096 92 R HA -0.187 4.153 4.340 0.000 0.000 0.235 92 R C 1.786 177.855 176.300 -0.384 0.000 1.127 92 R CA 2.097 58.024 56.100 -0.287 0.000 0.968 92 R CB -0.570 29.537 30.300 -0.322 0.000 0.861 92 R HN 0.486 nan 8.270 nan 0.000 0.440 93 D N -0.120 120.136 120.400 -0.239 0.000 2.117 93 D HA -0.107 4.533 4.640 0.000 0.000 0.197 93 D C 1.735 177.973 176.300 -0.104 0.000 0.987 93 D CA 1.580 55.485 54.000 -0.158 0.000 0.829 93 D CB -0.009 40.737 40.800 -0.089 0.000 0.961 93 D HN 0.363 nan 8.370 nan 0.000 0.460 94 A N 0.167 122.931 122.820 -0.093 0.000 1.902 94 A HA -0.119 4.201 4.320 0.000 0.000 0.217 94 A C 2.080 179.629 177.584 -0.059 0.000 1.181 94 A CA 0.914 52.912 52.037 -0.066 0.000 0.623 94 A CB -0.678 18.293 19.000 -0.050 0.000 0.818 94 A HN 0.292 nan 8.150 nan 0.000 0.443 95 L N -0.317 120.868 121.223 -0.064 0.000 1.989 95 L HA -0.197 4.143 4.340 0.000 0.000 0.211 95 L C 2.346 179.242 176.870 0.043 0.000 1.071 95 L CA 2.297 57.129 54.840 -0.014 0.000 0.749 95 L CB -2.003 40.047 42.059 -0.015 0.000 0.890 95 L HN 0.582 nan 8.230 nan 0.000 0.431 96 H N -0.725 118.292 119.070 -0.089 0.000 2.319 96 H HA -0.163 4.393 4.556 0.000 0.000 0.297 96 H C 2.218 177.383 175.328 -0.271 0.000 1.097 96 H CA 1.135 57.107 56.048 -0.127 0.000 1.285 96 H CB 0.115 29.823 29.762 -0.090 0.000 1.368 96 H HN 0.271 nan 8.280 nan 0.000 0.495 97 R N 0.338 120.759 120.500 -0.132 0.000 2.285 97 R HA -0.000 4.340 4.340 0.000 0.000 0.213 97 R C 1.735 177.722 176.300 -0.523 0.000 1.068 97 R CA 0.581 56.487 56.100 -0.325 0.000 1.004 97 R CB 0.236 30.437 30.300 -0.165 0.000 0.873 97 R HN 0.234 nan 8.270 nan 0.000 0.467 98 A N -0.426 122.207 122.820 -0.312 0.000 2.387 98 A HA 0.096 4.416 4.320 0.000 0.000 0.234 98 A C -0.488 177.092 177.584 -0.006 0.000 1.253 98 A CA -0.392 51.561 52.037 -0.139 0.000 0.894 98 A CB -0.063 18.934 19.000 -0.005 0.000 0.963 98 A HN 0.434 nan 8.150 nan 0.000 0.508 99 Y N -2.516 117.811 120.300 0.044 0.000 3.305 99 Y HA -0.164 4.386 4.550 -0.000 0.000 0.209 99 Y C -0.261 175.657 175.900 0.030 0.000 1.354 99 Y CA 0.177 58.291 58.100 0.024 0.000 1.392 99 Y CB -2.565 35.901 38.460 0.010 0.000 1.446 99 Y HN 0.085 nan 8.280 nan 0.000 0.553 100 V N 0.787 120.770 119.914 0.114 0.000 2.487 100 V HA 0.253 4.373 4.120 0.000 0.000 0.298 100 V C 0.351 176.517 176.094 0.121 0.000 1.028 100 V CA -1.414 60.950 62.300 0.106 0.000 0.860 100 V CB 1.943 33.818 31.823 0.086 0.000 0.991 100 V HN 0.408 nan 8.190 nan 0.000 0.427 101 N N 3.257 122.006 118.700 0.083 0.000 2.438 101 N HA 0.480 5.220 4.740 0.000 0.000 0.267 101 N C -0.174 175.404 175.510 0.113 0.000 1.222 101 N CA 0.085 53.178 53.050 0.072 0.000 0.930 101 N CB 0.728 39.237 38.487 0.036 0.000 1.083 101 N HN 0.887 nan 8.380 nan 0.000 0.476 102 A N 2.979 125.925 122.820 0.209 0.000 2.539 102 A HA 0.688 5.008 4.320 0.000 0.000 0.296 102 A C -0.758 176.942 177.584 0.194 0.000 1.073 102 A CA -0.822 51.311 52.037 0.160 0.000 0.700 102 A CB 1.727 20.774 19.000 0.078 0.000 1.296 102 A HN 0.520 nan 8.150 nan 0.000 0.405 103 R N 0.253 120.801 120.500 0.080 0.000 2.725 103 R HA 0.565 4.905 4.340 0.000 0.000 0.277 103 R C -1.984 174.329 176.300 0.022 0.000 0.987 103 R CA -0.793 55.344 56.100 0.062 0.000 0.901 103 R CB 2.072 32.403 30.300 0.050 0.000 1.207 103 R HN 0.641 nan 8.270 nan 0.000 0.463 104 L N 2.975 124.205 121.223 0.011 0.000 2.313 104 L HA 0.557 4.897 4.340 0.000 0.000 0.283 104 L C -0.878 176.009 176.870 0.029 0.000 1.013 104 L CA -0.070 54.773 54.840 0.004 0.000 0.816 104 L CB 1.400 43.445 42.059 -0.024 0.000 1.236 104 L HN 0.571 nan 8.230 nan 0.000 0.419 105 M N 3.435 123.066 119.600 0.052 0.000 2.528 105 M HA 0.504 4.984 4.480 0.000 0.000 0.321 105 M C -0.418 175.928 176.300 0.075 0.000 1.153 105 M CA -0.491 54.863 55.300 0.090 0.000 0.951 105 M CB 2.177 34.887 32.600 0.183 0.000 1.705 105 M HN 0.645 nan 8.290 nan 0.000 0.451 106 S N 0.459 116.204 115.700 0.075 0.000 2.500 106 S HA 0.679 5.149 4.470 0.000 0.000 0.301 106 S C 0.585 175.221 174.600 0.060 0.000 1.092 106 S CA -0.271 57.953 58.200 0.040 0.000 1.030 106 S CB 1.746 64.954 63.200 0.013 0.000 1.031 106 S HN 0.780 nan 8.310 nan 0.000 0.483 107 A N 4.173 126.998 122.820 0.009 0.000 1.902 107 A HA 0.116 4.436 4.320 0.000 0.000 0.217 107 A C 1.097 178.684 177.584 0.005 0.000 1.181 107 A CA 1.312 53.349 52.037 0.001 0.000 0.623 107 A CB -0.874 18.085 19.000 -0.069 0.000 0.818 107 A HN 1.064 nan 8.150 nan 0.000 0.443 108 I N -1.996 118.560 120.570 -0.023 0.000 2.304 108 I HA 0.468 4.638 4.170 0.000 0.000 0.291 108 I C -2.982 173.123 176.117 -0.020 0.000 1.018 108 I CA -2.744 58.532 61.300 -0.041 0.000 1.260 108 I CB 1.464 39.408 38.000 -0.092 0.000 1.390 108 I HN -0.151 nan 8.210 nan 0.000 0.475 109 P HA -0.016 nan 4.420 nan 0.000 0.257 109 P C 0.306 177.600 177.300 -0.011 0.000 1.189 109 P CA 0.054 63.153 63.100 -0.001 0.000 0.780 109 P CB 0.528 32.228 31.700 -0.000 0.000 0.772 110 L N 2.376 123.596 121.223 -0.005 0.000 2.286 110 L HA 0.122 4.462 4.340 0.000 0.000 0.203 110 L C 0.170 177.038 176.870 -0.004 0.000 1.068 110 L CA 1.133 55.968 54.840 -0.008 0.000 0.811 110 L CB -0.948 41.107 42.059 -0.006 0.000 0.989 110 L HN 0.486 nan 8.230 nan 0.000 0.467 111 N N -0.395 118.305 118.700 0.001 0.000 4.088 111 N HA -0.244 4.496 4.740 0.000 0.000 0.318 111 N C 0.834 176.346 175.510 0.002 0.000 2.184 111 N CA 0.983 54.034 53.050 0.002 0.000 3.032 111 N CB -0.494 37.993 38.487 -0.000 0.000 0.280 111 N HN 0.363 nan 8.380 nan 0.000 0.793 112 A N 0.178 123.001 122.820 0.004 0.000 1.347 112 A HA -0.347 3.973 4.320 0.000 0.000 0.220 112 A C 1.622 179.210 177.584 0.006 0.000 0.455 112 A CA 2.031 54.071 52.037 0.005 0.000 1.100 112 A CB -1.890 17.112 19.000 0.003 0.000 1.467 112 A HN 1.079 nan 8.150 nan 0.000 0.721 113 V N -0.107 119.809 119.914 0.004 0.000 2.343 113 V HA -0.045 4.075 4.120 0.000 0.000 0.247 113 V C 1.578 177.674 176.094 0.004 0.000 1.051 113 V CA 2.056 64.358 62.300 0.002 0.000 1.036 113 V CB -1.131 30.691 31.823 -0.002 0.000 0.654 113 V HN 1.804 nan 8.190 nan 0.000 0.451 114 C N -2.677 116.627 119.300 0.006 0.000 3.314 114 C HA 0.634 5.094 4.460 0.000 0.000 0.344 114 C C -1.273 173.726 174.990 0.014 0.000 1.461 114 C CA -1.353 57.671 59.018 0.010 0.000 1.249 114 C CB 0.925 28.667 27.740 0.005 0.000 1.632 114 C HN 0.286 nan 8.230 nan 0.000 0.452 115 D N 1.376 121.788 120.400 0.021 0.000 2.312 115 D HA 0.565 5.205 4.640 0.000 0.000 0.248 115 D C 0.016 176.338 176.300 0.036 0.000 1.086 115 D CA 0.153 54.166 54.000 0.022 0.000 0.948 115 D CB 1.266 42.078 40.800 0.020 0.000 1.162 115 D HN 0.713 nan 8.370 nan 0.000 0.446 116 S N 0.260 115.979 115.700 0.031 0.000 2.601 116 S HA 0.099 4.569 4.470 0.000 0.000 0.271 116 S C -0.417 174.235 174.600 0.086 0.000 1.305 116 S CA -0.606 57.626 58.200 0.053 0.000 1.022 116 S CB 0.282 63.501 63.200 0.030 0.000 0.940 116 S HN 0.384 nan 8.310 nan 0.000 0.525 117 Y N 2.434 122.737 120.300 0.006 0.000 2.632 117 Y HA 0.249 4.799 4.550 0.000 0.000 0.329 117 Y C 0.335 176.259 175.900 0.039 0.000 1.174 117 Y CA -0.052 58.059 58.100 0.019 0.000 1.469 117 Y CB 0.234 38.707 38.460 0.021 0.000 1.242 117 Y HN 0.505 nan 8.280 nan 0.000 0.540 118 S N 7.554 122.861 115.700 -0.656 0.000 2.745 118 S HA 0.086 4.556 4.470 0.000 0.000 0.283 118 S C 0.328 174.510 174.600 -0.696 0.000 1.170 118 S CA -0.840 57.032 58.200 -0.546 0.000 1.119 118 S CB -0.338 62.723 63.200 -0.231 0.000 1.035 118 S HN 0.933 nan 8.310 nan 0.000 0.483 119 W N 6.069 126.805 121.300 -0.940 0.000 2.302 119 W HA -0.275 4.385 4.660 -0.000 0.000 0.320 119 W C 1.898 178.289 176.519 -0.214 0.000 1.241 119 W CA 2.809 59.869 57.345 -0.476 0.000 1.264 119 W CB -0.673 28.675 29.460 -0.187 0.000 1.154 119 W HN 0.764 nan 8.180 nan 0.000 0.483 120 A N 0.035 122.675 122.820 -0.300 0.000 1.858 120 A HA -0.262 4.058 4.320 0.000 0.000 0.216 120 A C 1.865 179.188 177.584 -0.436 0.000 1.190 120 A CA 2.205 53.906 52.037 -0.561 0.000 0.617 120 A CB -1.293 17.641 19.000 -0.110 0.000 0.827 120 A HN 0.394 nan 8.150 nan 0.000 0.443 121 E N 0.237 120.274 120.200 -0.271 0.000 2.209 121 E HA -0.113 4.237 4.350 0.000 0.000 0.196 121 E C 1.862 178.336 176.600 -0.211 0.000 0.993 121 E CA 1.511 57.790 56.400 -0.201 0.000 0.819 121 E CB -0.410 29.203 29.700 -0.145 0.000 0.745 121 E HN 0.507 nan 8.360 nan 0.000 0.477 122 A N 0.309 122.967 122.820 -0.270 0.000 1.929 122 A HA -0.073 4.247 4.320 0.000 0.000 0.216 122 A C 2.094 179.544 177.584 -0.222 0.000 1.176 122 A CA 1.126 53.055 52.037 -0.180 0.000 0.628 122 A CB -0.366 18.587 19.000 -0.079 0.000 0.816 122 A HN 0.289 nan 8.150 nan 0.000 0.444 123 I N -0.245 120.085 120.570 -0.400 0.000 2.163 123 I HA -0.166 4.004 4.170 0.000 0.000 0.240 123 I C 2.770 178.750 176.117 -0.229 0.000 1.081 123 I CA 1.838 62.921 61.300 -0.361 0.000 1.353 123 I CB -1.424 36.225 38.000 -0.585 0.000 1.054 123 I HN 0.418 nan 8.210 nan 0.000 0.407 124 S N 1.121 116.682 115.700 -0.231 0.000 2.359 124 S HA -0.190 4.280 4.470 0.000 0.000 0.223 124 S C 2.201 176.741 174.600 -0.101 0.000 1.039 124 S CA 1.477 59.589 58.200 -0.146 0.000 1.042 124 S CB -0.364 62.756 63.200 -0.133 0.000 0.915 124 S HN 0.358 nan 8.310 nan 0.000 0.439 125 L N 0.809 121.974 121.223 -0.096 0.000 2.012 125 L HA -0.134 4.206 4.340 0.000 0.000 0.210 125 L C 2.562 179.405 176.870 -0.044 0.000 1.073 125 L CA 1.370 56.175 54.840 -0.058 0.000 0.748 125 L CB -0.588 41.444 42.059 -0.046 0.000 0.891 125 L HN 0.368 nan 8.230 nan 0.000 0.431 126 L N -0.683 120.507 121.223 -0.055 0.000 2.046 126 L HA -0.220 4.120 4.340 0.000 0.000 0.208 126 L C 2.812 179.663 176.870 -0.032 0.000 1.077 126 L CA 1.323 56.142 54.840 -0.036 0.000 0.747 126 L CB -0.497 41.538 42.059 -0.041 0.000 0.896 126 L HN 0.216 nan 8.230 nan 0.000 0.432 127 R N 0.019 120.491 120.500 -0.047 0.000 2.120 127 R HA -0.095 4.245 4.340 0.000 0.000 0.234 127 R C 0.992 177.276 176.300 -0.026 0.000 1.123 127 R CA 0.981 57.059 56.100 -0.037 0.000 0.975 127 R CB -0.354 29.916 30.300 -0.050 0.000 0.866 127 R HN 0.417 nan 8.270 nan 0.000 0.446 128 N N 1.585 120.269 118.700 -0.028 0.000 2.346 128 N HA 0.016 4.756 4.740 0.000 0.000 0.225 128 N C -0.628 174.877 175.510 -0.009 0.000 1.144 128 N CA 0.068 53.107 53.050 -0.019 0.000 0.837 128 N CB 0.188 38.661 38.487 -0.022 0.000 1.069 128 N HN 0.130 nan 8.380 nan 0.000 0.487 129 N N 1.340 120.037 118.700 -0.006 0.000 2.688 129 N HA -0.207 4.533 4.740 0.000 0.000 0.258 129 N C -0.691 174.825 175.510 0.010 0.000 1.016 129 N CA 0.877 53.929 53.050 0.004 0.000 0.747 129 N CB -0.750 37.741 38.487 0.007 0.000 0.895 129 N HN 0.455 nan 8.380 nan 0.000 0.543 130 R N -0.370 120.134 120.500 0.008 0.000 2.575 130 R HA 0.454 4.794 4.340 0.000 0.000 0.293 130 R C -0.300 176.012 176.300 0.020 0.000 0.983 130 R CA -0.798 55.313 56.100 0.019 0.000 0.887 130 R CB 1.949 32.258 30.300 0.015 0.000 1.184 130 R HN -0.077 nan 8.270 nan 0.000 0.445 131 V N 3.999 123.932 119.914 0.032 0.000 2.479 131 V HA 0.067 4.187 4.120 0.000 0.000 0.281 131 V C 0.015 176.124 176.094 0.025 0.000 1.031 131 V CA 0.012 62.329 62.300 0.027 0.000 1.038 131 V CB 1.212 33.053 31.823 0.029 0.000 0.981 131 V HN 0.427 nan 8.190 nan 0.000 0.478 132 V N 7.644 127.571 119.914 0.022 0.000 2.311 132 V HA 0.419 4.539 4.120 0.000 0.000 0.275 132 V C 0.078 176.190 176.094 0.029 0.000 1.022 132 V CA -0.356 61.962 62.300 0.029 0.000 0.830 132 V CB 1.144 32.988 31.823 0.035 0.000 1.012 132 V HN 0.629 nan 8.190 nan 0.000 0.452 133 I N 5.722 126.305 120.570 0.021 0.000 2.365 133 I HA 0.326 4.496 4.170 0.000 0.000 0.291 133 I C -0.605 175.522 176.117 0.016 0.000 1.004 133 I CA -0.449 60.856 61.300 0.008 0.000 1.311 133 I CB 1.286 39.279 38.000 -0.013 0.000 1.401 133 I HN 0.239 nan 8.210 nan 0.000 0.491 134 L N 6.168 127.389 121.223 -0.003 0.000 2.294 134 L HA 0.387 4.727 4.340 0.000 0.000 0.283 134 L C 0.281 177.126 176.870 -0.042 0.000 1.015 134 L CA -0.079 54.742 54.840 -0.031 0.000 0.831 134 L CB 0.890 42.891 42.059 -0.096 0.000 1.217 134 L HN 0.702 nan 8.230 nan 0.000 0.420 135 S N 1.476 117.158 115.700 -0.031 0.000 2.747 135 S HA 0.803 5.273 4.470 0.000 0.000 0.300 135 S C 0.853 175.430 174.600 -0.040 0.000 1.121 135 S CA 0.023 58.205 58.200 -0.030 0.000 0.995 135 S CB 2.185 65.373 63.200 -0.019 0.000 1.113 135 S HN 1.132 nan 8.310 nan 0.000 0.547 136 A N -0.515 122.287 122.820 -0.030 0.000 2.899 136 A HA 0.050 4.370 4.320 0.000 0.000 0.257 136 A C 1.887 179.442 177.584 -0.048 0.000 1.335 136 A CA 1.332 53.348 52.037 -0.034 0.000 0.924 136 A CB -2.450 16.525 19.000 -0.041 0.000 1.105 136 A HN 2.856 nan 8.150 nan 0.000 0.765 137 G N -1.071 107.699 108.800 -0.051 0.000 2.698 137 G HA2 -0.313 3.647 3.960 0.000 0.000 0.337 137 G HA3 -0.313 3.647 3.960 0.000 0.000 0.337 137 G C 1.745 176.576 174.900 -0.114 0.000 1.286 137 G CA 2.889 47.952 45.100 -0.062 0.000 1.000 137 G HN 2.339 nan 8.290 nan 0.000 0.547 138 T N -1.362 113.124 114.554 -0.114 0.000 3.088 138 T HA 0.396 4.746 4.350 0.000 0.000 0.259 138 T C 2.478 177.077 174.700 -0.168 0.000 1.122 138 T CA 1.695 63.678 62.100 -0.194 0.000 1.095 138 T CB -0.035 68.629 68.868 -0.340 0.000 0.930 138 T HN 2.744 nan 8.240 nan 0.000 0.508 139 G N 1.294 110.030 108.800 -0.107 0.000 2.179 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 139 G C -0.135 174.729 174.900 -0.059 0.000 0.977 139 G CA 0.018 45.070 45.100 -0.080 0.000 0.641 139 G HN 0.648 nan 8.290 nan 0.000 0.533 140 N N 1.020 119.679 118.700 -0.068 0.000 2.314 140 N HA 0.549 5.289 4.740 0.000 0.000 0.304 140 N C -2.525 173.065 175.510 0.132 0.000 1.073 140 N CA -1.246 51.810 53.050 0.011 0.000 0.822 140 N CB 2.650 41.084 38.487 -0.089 0.000 1.280 140 N HN 0.107 nan 8.380 nan 0.000 0.489 141 P HA 0.206 nan 4.420 nan 0.000 0.272 141 P C -0.286 177.079 177.300 0.109 0.000 1.240 141 P CA 0.014 63.073 63.100 -0.068 0.000 0.791 141 P CB 0.571 32.046 31.700 -0.375 0.000 0.978 142 F N -4.524 115.530 119.950 0.173 0.000 2.656 142 F HA -0.217 4.310 4.527 -0.000 0.000 0.381 142 F C 0.238 176.032 175.800 -0.009 0.000 0.603 142 F CA 0.770 58.816 58.000 0.076 0.000 1.335 142 F CB -2.562 36.459 39.000 0.035 0.000 1.836 142 F HN 0.106 nan 8.300 nan 0.000 0.290 143 F N -0.300 119.722 119.950 0.119 0.000 2.594 143 F HA 0.683 5.210 4.527 0.000 0.000 0.335 143 F C 0.881 176.711 175.800 0.050 0.000 1.058 143 F CA -0.419 57.633 58.000 0.088 0.000 0.981 143 F CB 1.410 40.453 39.000 0.072 0.000 1.289 143 F HN -0.112 nan 8.300 nan 0.000 0.490 144 T N -3.844 110.857 114.554 0.246 0.000 2.938 144 T HA 0.326 4.676 4.350 0.000 0.000 0.285 144 T C 0.861 175.639 174.700 0.131 0.000 1.028 144 T CA 0.043 62.228 62.100 0.143 0.000 1.005 144 T CB 1.258 70.185 68.868 0.098 0.000 1.157 144 T HN 0.682 nan 8.240 nan 0.000 0.550 145 T N -2.012 112.590 114.554 0.081 0.000 2.942 145 T HA -0.039 4.311 4.350 0.000 0.000 0.265 145 T C 1.294 176.030 174.700 0.059 0.000 1.062 145 T CA 0.846 62.979 62.100 0.054 0.000 1.139 145 T CB -0.610 68.277 68.868 0.031 0.000 0.883 145 T HN 0.543 nan 8.240 nan 0.000 0.468 146 D N 1.541 121.984 120.400 0.072 0.000 2.158 146 D HA -0.075 4.565 4.640 0.000 0.000 0.197 146 D C 2.398 178.756 176.300 0.097 0.000 0.995 146 D CA 1.155 55.204 54.000 0.081 0.000 0.846 146 D CB -0.378 40.475 40.800 0.089 0.000 0.941 146 D HN 0.373 nan 8.370 nan 0.000 0.456 147 S N 0.038 115.815 115.700 0.128 0.000 2.348 147 S HA -0.149 4.321 4.470 0.000 0.000 0.221 147 S C 2.080 176.735 174.600 0.092 0.000 1.033 147 S CA 1.236 59.535 58.200 0.164 0.000 1.010 147 S CB -0.217 63.179 63.200 0.327 0.000 0.891 147 S HN 0.376 nan 8.310 nan 0.000 0.442 148 A N 1.593 124.446 122.820 0.055 0.000 1.908 148 A HA -0.008 4.312 4.320 0.000 0.000 0.218 148 A C 2.361 179.932 177.584 -0.021 0.000 1.181 148 A CA 1.960 53.984 52.037 -0.021 0.000 0.627 148 A CB -1.253 17.720 19.000 -0.045 0.000 0.818 148 A HN 0.548 nan 8.150 nan 0.000 0.445 149 A N -0.983 121.842 122.820 0.009 0.000 1.892 149 A HA -0.250 4.070 4.320 0.000 0.000 0.218 149 A C 2.356 179.947 177.584 0.013 0.000 1.188 149 A CA 1.965 54.010 52.037 0.013 0.000 0.631 149 A CB -1.349 17.672 19.000 0.036 0.000 0.822 149 A HN 0.631 nan 8.150 nan 0.000 0.447 150 C N -1.697 117.620 119.300 0.028 0.000 2.476 150 C HA 0.019 4.479 4.460 0.000 0.000 0.278 150 C C 2.532 177.509 174.990 -0.022 0.000 1.274 150 C CA 0.932 59.961 59.018 0.017 0.000 1.713 150 C CB -1.357 26.410 27.740 0.044 0.000 2.039 150 C HN 0.693 nan 8.230 nan 0.000 0.484 151 L N 1.401 122.610 121.223 -0.023 0.000 2.012 151 L HA -0.119 4.221 4.340 0.000 0.000 0.210 151 L C 2.597 179.431 176.870 -0.059 0.000 1.073 151 L CA 2.009 56.814 54.840 -0.058 0.000 0.748 151 L CB -0.636 41.385 42.059 -0.065 0.000 0.891 151 L HN 0.186 nan 8.230 nan 0.000 0.431 152 R N -0.086 120.380 120.500 -0.057 0.000 2.090 152 R HA 0.069 4.409 4.340 0.000 0.000 0.228 152 R C 2.267 178.575 176.300 0.013 0.000 1.110 152 R CA 1.038 57.118 56.100 -0.032 0.000 0.973 152 R CB -1.714 28.534 30.300 -0.086 0.000 0.869 152 R HN 0.539 nan 8.270 nan 0.000 0.440 153 G N 1.371 110.167 108.800 -0.007 0.000 2.469 153 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 153 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 153 G C 1.594 176.493 174.900 -0.003 0.000 1.136 153 G CA 0.656 45.755 45.100 -0.001 0.000 0.759 153 G HN 0.253 nan 8.290 nan 0.000 0.562 154 I N -0.085 120.460 120.570 -0.041 0.000 2.333 154 I HA -0.049 4.121 4.170 0.000 0.000 0.246 154 I C 2.694 178.808 176.117 -0.004 0.000 1.106 154 I CA 0.837 62.088 61.300 -0.082 0.000 1.411 154 I CB -0.258 37.574 38.000 -0.280 0.000 1.082 154 I HN 0.211 nan 8.210 nan 0.000 0.420 155 E N 1.120 121.344 120.200 0.041 0.000 2.065 155 E HA -0.258 4.092 4.350 0.000 0.000 0.201 155 E C 2.009 178.836 176.600 0.379 0.000 1.016 155 E CA 1.906 58.420 56.400 0.192 0.000 0.818 155 E CB -0.188 29.679 29.700 0.278 0.000 0.749 155 E HN 0.622 nan 8.360 nan 0.000 0.453 156 I N -1.692 119.030 120.570 0.255 0.000 3.646 156 I HA 0.071 4.241 4.170 0.000 0.000 0.301 156 I C -0.475 175.712 176.117 0.117 0.000 1.276 156 I CA 0.309 61.715 61.300 0.176 0.000 1.254 156 I CB -0.217 37.836 38.000 0.087 0.000 1.020 156 I HN 0.015 nan 8.210 nan 0.000 0.473 157 E N 0.750 121.019 120.200 0.114 0.000 2.389 157 E HA -0.213 4.137 4.350 0.000 0.000 0.243 157 E C 0.536 177.164 176.600 0.046 0.000 1.154 157 E CA 0.200 56.646 56.400 0.077 0.000 0.723 157 E CB -1.630 28.125 29.700 0.093 0.000 1.261 157 E HN 0.765 nan 8.360 nan 0.000 0.390 158 A N 0.380 123.216 122.820 0.027 0.000 2.466 158 A HA 0.119 4.439 4.320 0.000 0.000 0.238 158 A C 0.962 178.536 177.584 -0.017 0.000 1.074 158 A CA 0.680 52.714 52.037 -0.004 0.000 0.774 158 A CB 0.166 19.152 19.000 -0.023 0.000 1.015 158 A HN 0.416 nan 8.150 nan 0.000 0.498 159 N N -1.052 117.618 118.700 -0.049 0.000 2.409 159 N HA 0.186 4.926 4.740 0.000 0.000 0.179 159 N C -0.025 175.401 175.510 -0.141 0.000 1.032 159 N CA 1.020 54.045 53.050 -0.042 0.000 0.898 159 N CB 0.317 38.827 38.487 0.038 0.000 0.971 159 N HN 0.465 nan 8.380 nan 0.000 0.441 160 V N -0.457 119.307 119.914 -0.249 0.000 3.236 160 V HA 0.257 4.377 4.120 0.000 0.000 0.287 160 V C -1.781 174.212 176.094 -0.168 0.000 1.491 160 V CA -0.842 61.316 62.300 -0.237 0.000 1.037 160 V CB 1.972 33.504 31.823 -0.486 0.000 1.160 160 V HN -0.362 nan 8.190 nan 0.000 0.453 161 V N 5.804 125.678 119.914 -0.067 0.000 2.347 161 V HA 0.484 4.604 4.120 0.000 0.000 0.280 161 V C -0.117 175.992 176.094 0.026 0.000 1.021 161 V CA -0.421 61.873 62.300 -0.011 0.000 0.847 161 V CB 1.338 33.182 31.823 0.035 0.000 0.990 161 V HN 0.637 nan 8.190 nan 0.000 0.444 162 L N 5.540 126.793 121.223 0.050 0.000 2.259 162 L HA 0.472 4.812 4.340 0.000 0.000 0.288 162 L C 0.392 177.407 176.870 0.242 0.000 1.051 162 L CA -0.315 54.626 54.840 0.168 0.000 0.824 162 L CB 0.730 42.886 42.059 0.161 0.000 1.206 162 L HN 0.563 nan 8.230 nan 0.000 0.429 163 K N 3.516 124.042 120.400 0.211 0.000 2.292 163 K HA 0.443 4.763 4.320 0.000 0.000 0.290 163 K C -0.081 176.513 176.600 -0.010 0.000 1.083 163 K CA -0.376 55.978 56.287 0.111 0.000 0.918 163 K CB 0.860 33.415 32.500 0.091 0.000 1.089 163 K HN 0.666 nan 8.250 nan 0.000 0.473 164 A N 4.230 126.964 122.820 -0.143 0.000 2.343 164 A HA 0.236 4.556 4.320 0.000 0.000 0.305 164 A C 0.333 177.699 177.584 -0.364 0.000 1.308 164 A CA -0.451 51.221 52.037 -0.609 0.000 0.949 164 A CB 0.084 18.818 19.000 -0.443 0.000 1.148 164 A HN 0.889 nan 8.150 nan 0.000 0.545 165 T N 0.011 114.348 114.554 -0.362 0.000 2.855 165 T HA 0.499 4.849 4.350 0.000 0.000 0.275 165 T C 0.657 175.254 174.700 -0.171 0.000 1.022 165 T CA -0.344 61.646 62.100 -0.183 0.000 0.977 165 T CB 0.661 69.476 68.868 -0.090 0.000 1.559 165 T HN 0.323 nan 8.240 nan 0.000 0.600 166 K N -0.142 120.198 120.400 -0.100 0.000 2.367 166 K HA 0.382 4.702 4.320 0.000 0.000 0.194 166 K C 0.410 176.973 176.600 -0.061 0.000 1.027 166 K CA -0.070 56.168 56.287 -0.081 0.000 1.075 166 K CB 0.367 32.826 32.500 -0.069 0.000 0.845 166 K HN 0.546 nan 8.250 nan 0.000 0.529 167 V N -2.394 117.498 119.914 -0.037 0.000 3.046 167 V HA 0.353 4.473 4.120 0.000 0.000 0.316 167 V C 0.151 176.331 176.094 0.143 0.000 1.104 167 V CA -0.898 61.415 62.300 0.021 0.000 1.006 167 V CB 1.909 33.698 31.823 -0.058 0.000 1.058 167 V HN -0.173 nan 8.190 nan 0.000 0.440 168 D N 1.562 122.117 120.400 0.258 0.000 2.265 168 D HA 0.276 4.916 4.640 0.000 0.000 0.208 168 D C 0.817 177.253 176.300 0.226 0.000 0.977 168 D CA 2.286 56.432 54.000 0.242 0.000 0.871 168 D CB 0.034 40.976 40.800 0.236 0.000 0.925 168 D HN 1.150 nan 8.370 nan 0.000 0.485 169 G N -1.915 107.074 108.800 0.316 0.000 2.340 169 G HA2 0.281 4.241 3.960 0.000 0.000 0.299 169 G HA3 0.281 4.241 3.960 0.000 0.000 0.299 169 G C -1.475 173.559 174.900 0.224 0.000 1.291 169 G CA -0.726 44.474 45.100 0.167 0.000 0.841 169 G HN -0.089 nan 8.290 nan 0.000 0.500 170 V N 1.061 121.040 119.914 0.107 0.000 2.485 170 V HA 0.392 4.512 4.120 0.000 0.000 0.287 170 V C -0.207 175.931 176.094 0.073 0.000 1.022 170 V CA 0.421 62.800 62.300 0.132 0.000 1.067 170 V CB -0.277 31.592 31.823 0.077 0.000 0.967 170 V HN 0.425 nan 8.190 nan 0.000 0.479 171 F N 2.163 122.146 119.950 0.055 0.000 2.518 171 F HA 0.369 4.896 4.527 0.000 0.000 0.338 171 F C 1.738 177.574 175.800 0.060 0.000 1.065 171 F CA -0.376 57.663 58.000 0.064 0.000 1.012 171 F CB 1.430 40.452 39.000 0.037 0.000 1.297 171 F HN 0.538 nan 8.300 nan 0.000 0.489 172 T N -1.245 113.471 114.554 0.269 0.000 3.118 172 T HA 0.575 4.925 4.350 0.000 0.000 0.260 172 T C 0.263 175.042 174.700 0.131 0.000 1.139 172 T CA 0.618 62.815 62.100 0.162 0.000 1.085 172 T CB -0.284 68.672 68.868 0.147 0.000 0.934 172 T HN 0.739 nan 8.240 nan 0.000 0.518 173 A N 0.387 123.306 122.820 0.166 0.000 2.410 173 A HA 0.472 4.792 4.320 0.000 0.000 0.300 173 A C -1.722 175.889 177.584 0.044 0.000 1.077 173 A CA -0.777 51.311 52.037 0.085 0.000 0.610 173 A CB -0.018 19.016 19.000 0.056 0.000 1.371 173 A HN 0.082 nan 8.150 nan 0.000 0.510 174 D N 1.493 121.884 120.400 -0.015 0.000 2.346 174 D HA 0.210 4.850 4.640 0.000 0.000 0.267 174 D C -1.162 175.052 176.300 -0.144 0.000 1.320 174 D CA -1.140 52.811 54.000 -0.083 0.000 0.951 174 D CB 0.885 41.648 40.800 -0.060 0.000 1.079 174 D HN 0.203 nan 8.370 nan 0.000 0.509 175 P HA -0.137 nan 4.420 nan 0.000 0.226 175 P C 0.703 177.874 177.300 -0.215 0.000 1.146 175 P CA 0.609 63.488 63.100 -0.368 0.000 0.773 175 P CB 0.293 31.457 31.700 -0.895 0.000 0.772 176 A N -0.513 122.204 122.820 -0.172 0.000 2.195 176 A HA 0.068 4.388 4.320 0.000 0.000 0.210 176 A C 2.002 179.542 177.584 -0.073 0.000 1.165 176 A CA 0.608 52.578 52.037 -0.111 0.000 0.806 176 A CB -0.239 18.701 19.000 -0.100 0.000 0.847 176 A HN 0.172 nan 8.150 nan 0.000 0.482 177 K N -1.152 119.208 120.400 -0.066 0.000 2.462 177 K HA 0.108 4.428 4.320 0.000 0.000 0.201 177 K C -0.486 176.097 176.600 -0.029 0.000 1.268 177 K CA 0.038 56.300 56.287 -0.041 0.000 0.933 177 K CB 0.689 33.169 32.500 -0.034 0.000 1.162 177 K HN 0.187 nan 8.250 nan 0.000 0.527 178 D N 2.168 122.551 120.400 -0.029 0.000 2.441 178 D HA 0.126 4.766 4.640 0.000 0.000 0.231 178 D C -1.840 174.459 176.300 -0.003 0.000 1.073 178 D CA -2.185 51.810 54.000 -0.008 0.000 0.850 178 D CB 1.770 42.575 40.800 0.007 0.000 1.062 178 D HN -0.110 nan 8.370 nan 0.000 0.524 179 P HA -0.114 nan 4.420 nan 0.000 0.219 179 P C 0.743 178.060 177.300 0.028 0.000 1.146 179 P CA 0.879 63.984 63.100 0.008 0.000 0.808 179 P CB -0.103 31.600 31.700 0.005 0.000 0.779 180 T N -2.162 112.412 114.554 0.033 0.000 3.783 180 T HA 0.604 4.955 4.350 0.000 0.000 0.262 180 T C 0.126 174.872 174.700 0.077 0.000 1.381 180 T CA -0.727 61.402 62.100 0.048 0.000 1.155 180 T CB -0.940 67.950 68.868 0.037 0.000 1.256 180 T HN 0.093 nan 8.240 nan 0.000 0.807 181 A N 2.440 125.330 122.820 0.116 0.000 2.410 181 A HA 0.677 4.997 4.320 0.000 0.000 0.289 181 A C 0.387 178.198 177.584 0.379 0.000 1.200 181 A CA -0.863 51.300 52.037 0.210 0.000 0.751 181 A CB 0.774 19.869 19.000 0.158 0.000 1.161 181 A HN 0.741 nan 8.150 nan 0.000 0.459 182 T N 0.292 114.994 114.554 0.246 0.000 2.943 182 T HA 0.737 5.087 4.350 0.000 0.000 0.284 182 T C 0.140 174.724 174.700 -0.192 0.000 1.015 182 T CA -0.630 61.513 62.100 0.072 0.000 1.042 182 T CB 1.222 70.069 68.868 -0.035 0.000 1.055 182 T HN 0.931 nan 8.240 nan 0.000 0.500 183 M N 0.695 119.888 119.600 -0.678 0.000 2.644 183 M HA 0.725 5.205 4.480 0.000 0.000 0.316 183 M C -1.555 174.509 176.300 -0.393 0.000 1.200 183 M CA -1.121 53.672 55.300 -0.844 0.000 0.944 183 M CB 1.378 32.973 32.600 -1.675 0.000 1.691 183 M HN 0.595 nan 8.290 nan 0.000 0.471 184 Y N 0.086 120.224 120.300 -0.271 0.000 2.545 184 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 184 Y C 0.664 176.492 175.900 -0.120 0.000 1.220 184 Y CA -0.175 57.836 58.100 -0.148 0.000 1.290 184 Y CB 1.592 39.998 38.460 -0.090 0.000 1.355 184 Y HN 0.797 nan 8.280 nan 0.000 0.516 185 E N -0.336 119.908 120.200 0.074 0.000 2.572 185 E HA 0.172 4.522 4.350 0.000 0.000 0.220 185 E C -0.888 175.753 176.600 0.068 0.000 0.945 185 E CA 0.094 56.515 56.400 0.035 0.000 1.070 185 E CB 1.167 30.859 29.700 -0.013 0.000 1.090 185 E HN 0.534 nan 8.360 nan 0.000 0.506 186 Q N 0.881 120.754 119.800 0.122 0.000 2.320 186 Q HA 0.586 4.926 4.340 0.000 0.000 0.272 186 Q C -1.513 174.526 176.000 0.065 0.000 1.023 186 Q CA -0.281 55.569 55.803 0.078 0.000 0.855 186 Q CB 2.737 31.513 28.738 0.063 0.000 1.367 186 Q HN -0.029 nan 8.270 nan 0.000 0.406 187 L N 0.792 122.015 121.223 0.001 0.000 2.518 187 L HA 0.613 4.953 4.340 0.000 0.000 0.257 187 L C -0.694 176.129 176.870 -0.077 0.000 0.980 187 L CA -0.754 54.061 54.840 -0.043 0.000 0.837 187 L CB 2.791 44.824 42.059 -0.044 0.000 1.410 187 L HN 0.736 nan 8.230 nan 0.000 0.410 188 T N -3.171 111.347 114.554 -0.061 0.000 2.925 188 T HA 0.393 4.743 4.350 0.000 0.000 0.285 188 T C 0.885 175.592 174.700 0.013 0.000 1.021 188 T CA -0.513 61.533 62.100 -0.090 0.000 1.042 188 T CB 0.878 69.740 68.868 -0.011 0.000 1.037 188 T HN 0.415 nan 8.240 nan 0.000 0.481 189 Y N 0.884 121.257 120.300 0.121 0.000 2.283 189 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 189 Y C 2.996 179.087 175.900 0.319 0.000 1.176 189 Y CA 1.385 59.622 58.100 0.229 0.000 1.229 189 Y CB -0.664 37.717 38.460 -0.131 0.000 0.975 189 Y HN 0.643 nan 8.280 nan 0.000 0.537 190 S N 0.074 115.941 115.700 0.278 0.000 2.343 190 S HA -0.205 4.265 4.470 0.000 0.000 0.212 190 S C 1.777 176.440 174.600 0.106 0.000 1.033 190 S CA 1.369 59.672 58.200 0.171 0.000 1.004 190 S CB -0.486 62.776 63.200 0.102 0.000 0.977 190 S HN 0.478 nan 8.310 nan 0.000 0.427 191 E N 0.783 121.010 120.200 0.044 0.000 2.113 191 E HA -0.202 4.148 4.350 0.000 0.000 0.210 191 E C 2.085 178.651 176.600 -0.058 0.000 1.040 191 E CA 1.592 57.971 56.400 -0.034 0.000 0.847 191 E CB -0.611 29.035 29.700 -0.089 0.000 0.755 191 E HN 0.207 nan 8.360 nan 0.000 0.459 192 V N 1.211 121.113 119.914 -0.019 0.000 2.317 192 V HA -0.306 3.814 4.120 0.000 0.000 0.251 192 V C 2.238 178.244 176.094 -0.146 0.000 1.065 192 V CA 1.857 64.089 62.300 -0.114 0.000 1.049 192 V CB -0.504 31.224 31.823 -0.158 0.000 0.651 192 V HN 0.258 nan 8.190 nan 0.000 0.450 193 L N 0.078 121.277 121.223 -0.040 0.000 2.084 193 L HA -0.064 4.276 4.340 0.000 0.000 0.202 193 L C 2.336 179.190 176.870 -0.027 0.000 1.074 193 L CA 1.417 56.240 54.840 -0.029 0.000 0.757 193 L CB -0.729 41.373 42.059 0.071 0.000 0.918 193 L HN 0.481 nan 8.230 nan 0.000 0.444 194 E N 0.754 120.948 120.200 -0.010 0.000 2.405 194 E HA -0.121 4.229 4.350 0.000 0.000 0.194 194 E C 0.786 177.360 176.600 -0.043 0.000 1.149 194 E CA 0.478 56.867 56.400 -0.017 0.000 0.933 194 E CB 0.060 29.757 29.700 -0.005 0.000 1.028 194 E HN 0.498 nan 8.360 nan 0.000 0.487 195 K N 0.228 120.589 120.400 -0.065 0.000 2.601 195 K HA 0.038 4.358 4.320 0.000 0.000 0.214 195 K C -0.572 175.980 176.600 -0.078 0.000 1.628 195 K CA -0.019 56.218 56.287 -0.083 0.000 1.036 195 K CB 0.817 33.230 32.500 -0.145 0.000 1.352 195 K HN 0.015 nan 8.250 nan 0.000 0.607 196 E N 2.029 122.176 120.200 -0.089 0.000 2.230 196 E HA -0.207 4.143 4.350 0.000 0.000 0.206 196 E C -0.687 175.854 176.600 -0.098 0.000 1.309 196 E CA 0.238 56.581 56.400 -0.095 0.000 0.697 196 E CB -1.566 28.098 29.700 -0.061 0.000 1.146 196 E HN 0.293 nan 8.360 nan 0.000 0.363 197 L N 0.662 121.806 121.223 -0.132 0.000 2.468 197 L HA 0.250 4.590 4.340 0.000 0.000 0.254 197 L C 1.105 177.912 176.870 -0.105 0.000 1.171 197 L CA -0.469 54.310 54.840 -0.102 0.000 0.809 197 L CB 0.475 42.467 42.059 -0.113 0.000 1.155 197 L HN 0.146 nan 8.230 nan 0.000 0.473 198 K N 0.575 120.950 120.400 -0.041 0.000 2.183 198 K HA 0.281 4.601 4.320 0.000 0.000 0.272 198 K C -0.205 176.388 176.600 -0.012 0.000 1.113 198 K CA -0.376 55.896 56.287 -0.024 0.000 0.949 198 K CB 0.801 33.312 32.500 0.019 0.000 1.365 198 K HN 0.308 nan 8.250 nan 0.000 0.420 199 V N 2.420 122.300 119.914 -0.057 0.000 2.854 199 V HA 0.187 4.307 4.120 0.000 0.000 0.236 199 V C 0.906 177.023 176.094 0.038 0.000 1.157 199 V CA 0.725 63.023 62.300 -0.003 0.000 1.187 199 V CB -0.235 31.568 31.823 -0.032 0.000 0.949 199 V HN 0.793 nan 8.190 nan 0.000 0.488 200 M N -0.118 119.489 119.600 0.011 0.000 1.777 200 M HA 0.353 4.833 4.480 0.000 0.000 0.559 200 M C -1.730 174.585 176.300 0.025 0.000 2.215 200 M CA -0.391 54.944 55.300 0.058 0.000 0.579 200 M CB 1.019 33.706 32.600 0.145 0.000 4.258 200 M HN 0.299 nan 8.290 nan 0.000 0.651 201 D N 0.967 121.403 120.400 0.059 0.000 2.575 201 D HA 0.420 5.060 4.640 0.000 0.000 0.250 201 D C 0.386 176.729 176.300 0.072 0.000 1.279 201 D CA -0.664 53.356 54.000 0.033 0.000 0.925 201 D CB 1.674 42.487 40.800 0.023 0.000 1.261 201 D HN 0.614 nan 8.370 nan 0.000 0.567 202 L N 2.274 123.527 121.223 0.050 0.000 2.293 202 L HA -0.453 3.887 4.340 0.000 0.000 0.230 202 L C 2.181 179.140 176.870 0.148 0.000 1.118 202 L CA 2.713 57.621 54.840 0.113 0.000 0.846 202 L CB -0.340 41.750 42.059 0.052 0.000 0.923 202 L HN 0.678 nan 8.230 nan 0.000 0.452 203 A N -0.906 121.960 122.820 0.077 0.000 1.892 203 A HA -0.239 4.081 4.320 0.000 0.000 0.218 203 A C 2.379 180.042 177.584 0.131 0.000 1.188 203 A CA 2.677 54.759 52.037 0.075 0.000 0.631 203 A CB -1.145 17.850 19.000 -0.008 0.000 0.822 203 A HN 0.735 nan 8.150 nan 0.000 0.447 204 A N -1.703 121.209 122.820 0.153 0.000 1.872 204 A HA 0.090 4.410 4.320 0.000 0.000 0.214 204 A C 2.046 179.740 177.584 0.183 0.000 1.187 204 A CA 1.450 53.585 52.037 0.164 0.000 0.614 204 A CB -0.701 18.397 19.000 0.162 0.000 0.826 204 A HN 0.595 nan 8.150 nan 0.000 0.442 205 F N 2.154 122.143 119.950 0.065 0.000 2.046 205 F HA -0.254 4.273 4.527 0.000 0.000 0.297 205 F C 2.867 178.686 175.800 0.032 0.000 1.123 205 F CA 2.720 60.769 58.000 0.081 0.000 1.199 205 F CB -0.877 38.175 39.000 0.086 0.000 0.972 205 F HN 0.373 nan 8.300 nan 0.000 0.474 206 T N -0.490 114.147 114.554 0.137 0.000 2.653 206 T HA -0.314 4.036 4.350 0.000 0.000 0.268 206 T C 1.950 176.588 174.700 -0.103 0.000 1.035 206 T CA 1.639 63.728 62.100 -0.019 0.000 1.154 206 T CB -1.245 67.658 68.868 0.059 0.000 0.862 206 T HN 0.270 nan 8.240 nan 0.000 0.441 207 L N 2.162 123.383 121.223 -0.003 0.000 1.978 207 L HA -0.022 4.318 4.340 0.000 0.000 0.218 207 L C 3.016 179.889 176.870 0.006 0.000 1.075 207 L CA 2.172 57.036 54.840 0.041 0.000 0.767 207 L CB -1.426 40.670 42.059 0.062 0.000 0.890 207 L HN 0.433 nan 8.230 nan 0.000 0.434 208 A N -0.858 121.908 122.820 -0.090 0.000 1.902 208 A HA -0.271 4.049 4.320 0.000 0.000 0.217 208 A C 2.516 179.857 177.584 -0.405 0.000 1.181 208 A CA 1.919 53.878 52.037 -0.130 0.000 0.623 208 A CB -0.670 18.298 19.000 -0.053 0.000 0.818 208 A HN 0.515 nan 8.150 nan 0.000 0.443 209 R N -0.203 119.785 120.500 -0.853 0.000 2.073 209 R HA -0.175 4.165 4.340 0.000 0.000 0.234 209 R C 1.608 177.525 176.300 -0.639 0.000 1.134 209 R CA 1.881 57.115 56.100 -1.443 0.000 0.952 209 R CB -0.474 29.064 30.300 -1.270 0.000 0.850 209 R HN 0.517 nan 8.270 nan 0.000 0.433 210 D N 0.053 120.237 120.400 -0.359 0.000 2.126 210 D HA -0.190 4.450 4.640 0.000 0.000 0.190 210 D C 0.936 177.033 176.300 -0.339 0.000 1.001 210 D CA 1.632 55.465 54.000 -0.279 0.000 0.841 210 D CB -0.278 40.413 40.800 -0.183 0.000 0.949 210 D HN 0.531 nan 8.370 nan 0.000 0.446 211 H N 0.166 119.139 119.070 -0.162 0.000 2.568 211 H HA 0.239 4.795 4.556 0.000 0.000 0.302 211 H C -0.118 175.166 175.328 -0.073 0.000 1.065 211 H CA -0.210 55.782 56.048 -0.093 0.000 1.140 211 H CB -0.016 29.712 29.762 -0.056 0.000 1.474 211 H HN -0.018 nan 8.280 nan 0.000 0.545 212 K N 0.752 121.124 120.400 -0.046 0.000 3.156 212 K HA -0.192 4.128 4.320 0.000 0.000 0.266 212 K C -0.668 176.006 176.600 0.123 0.000 0.966 212 K CA 0.176 56.490 56.287 0.046 0.000 0.719 212 K CB -1.081 31.456 32.500 0.062 0.000 1.333 212 K HN 0.466 nan 8.250 nan 0.000 0.468 213 L N 2.002 123.294 121.223 0.115 0.000 2.270 213 L HA 0.260 4.600 4.340 0.000 0.000 0.286 213 L C -1.663 175.325 176.870 0.197 0.000 1.059 213 L CA -2.021 52.892 54.840 0.121 0.000 0.839 213 L CB 0.674 42.770 42.059 0.062 0.000 1.221 213 L HN -0.024 nan 8.230 nan 0.000 0.431 214 P HA 0.114 nan 4.420 nan 0.000 0.268 214 P C -0.807 176.538 177.300 0.075 0.000 1.208 214 P CA 0.128 63.291 63.100 0.104 0.000 0.777 214 P CB 1.411 33.160 31.700 0.083 0.000 0.875 215 I N 1.164 121.771 120.570 0.061 0.000 2.619 215 I HA 0.433 4.603 4.170 0.000 0.000 0.292 215 I C 0.241 176.411 176.117 0.088 0.000 1.100 215 I CA -0.896 60.455 61.300 0.085 0.000 1.043 215 I CB 2.861 40.944 38.000 0.139 0.000 1.239 215 I HN 0.288 nan 8.210 nan 0.000 0.420 216 R N 5.269 125.836 120.500 0.111 0.000 2.476 216 R HA 0.674 5.014 4.340 0.000 0.000 0.305 216 R C -2.004 174.427 176.300 0.218 0.000 0.965 216 R CA -0.453 55.733 56.100 0.143 0.000 0.867 216 R CB 1.820 32.199 30.300 0.131 0.000 1.176 216 R HN 0.419 nan 8.270 nan 0.000 0.447 217 V N 6.664 126.701 119.914 0.206 0.000 2.394 217 V HA 0.542 4.662 4.120 0.000 0.000 0.282 217 V C -0.383 175.881 176.094 0.282 0.000 1.031 217 V CA -0.311 62.115 62.300 0.211 0.000 0.881 217 V CB 0.598 32.505 31.823 0.140 0.000 0.982 217 V HN 0.715 nan 8.190 nan 0.000 0.451 218 F N 2.714 122.706 119.950 0.071 0.000 2.692 218 F HA 0.676 5.203 4.527 -0.000 0.000 0.320 218 F C -0.721 175.120 175.800 0.069 0.000 1.123 218 F CA -1.205 56.837 58.000 0.070 0.000 0.961 218 F CB 1.831 40.867 39.000 0.060 0.000 1.383 218 F HN 0.298 nan 8.300 nan 0.000 0.483 219 N N 2.205 120.890 118.700 -0.025 0.000 2.434 219 N HA 0.267 5.007 4.740 0.000 0.000 0.272 219 N C 0.194 175.613 175.510 -0.151 0.000 1.040 219 N CA -0.519 52.448 53.050 -0.138 0.000 0.956 219 N CB 1.628 40.135 38.487 0.035 0.000 1.108 219 N HN 0.965 nan 8.380 nan 0.000 0.481 220 M N 1.593 121.027 119.600 -0.278 0.000 2.502 220 M HA 0.280 4.760 4.480 0.000 0.000 0.243 220 M C -0.029 176.276 176.300 0.007 0.000 1.130 220 M CA 0.494 55.746 55.300 -0.080 0.000 1.055 220 M CB 0.209 32.727 32.600 -0.138 0.000 1.457 220 M HN 0.112 nan 8.290 nan 0.000 0.488 221 N N 2.171 120.861 118.700 -0.017 0.000 2.461 221 N HA 0.075 4.815 4.740 0.000 0.000 0.188 221 N C -0.560 174.969 175.510 0.033 0.000 1.134 221 N CA 0.478 53.530 53.050 0.003 0.000 0.878 221 N CB 0.133 38.612 38.487 -0.013 0.000 0.972 221 N HN 0.536 nan 8.380 nan 0.000 0.456 222 K N 1.609 122.048 120.400 0.065 0.000 2.347 222 K HA 0.321 4.641 4.320 0.000 0.000 0.262 222 K C -2.595 174.063 176.600 0.097 0.000 1.052 222 K CA -1.722 54.614 56.287 0.082 0.000 0.946 222 K CB 1.427 33.992 32.500 0.109 0.000 1.220 222 K HN -0.136 nan 8.250 nan 0.000 0.450 223 P HA -0.088 nan 4.420 nan 0.000 0.261 223 P C 0.758 178.098 177.300 0.066 0.000 1.183 223 P CA 0.988 64.127 63.100 0.065 0.000 0.761 223 P CB 0.672 32.400 31.700 0.045 0.000 0.785 224 G N 2.956 111.797 108.800 0.069 0.000 2.199 224 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 224 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 224 G C 1.236 176.166 174.900 0.050 0.000 0.982 224 G CA 0.508 45.638 45.100 0.050 0.000 0.632 224 G HN 0.649 nan 8.290 nan 0.000 0.529 225 A N 0.153 123.034 122.820 0.103 0.000 1.873 225 A HA 0.128 4.448 4.320 0.000 0.000 0.218 225 A C 2.433 179.976 177.584 -0.068 0.000 1.193 225 A CA 2.562 54.671 52.037 0.120 0.000 0.629 225 A CB -0.444 18.762 19.000 0.342 0.000 0.826 225 A HN 1.458 nan 8.150 nan 0.000 0.447 226 L N 0.208 121.373 121.223 -0.096 0.000 1.990 226 L HA -0.226 4.114 4.340 0.000 0.000 0.213 226 L C 2.507 179.240 176.870 -0.228 0.000 1.072 226 L CA 2.848 57.457 54.840 -0.386 0.000 0.755 226 L CB -0.807 41.199 42.059 -0.088 0.000 0.889 226 L HN 0.536 nan 8.230 nan 0.000 0.432 227 R N -0.567 119.881 120.500 -0.088 0.000 2.103 227 R HA -0.213 4.127 4.340 0.000 0.000 0.242 227 R C 2.394 178.658 176.300 -0.060 0.000 1.142 227 R CA 1.971 58.041 56.100 -0.051 0.000 0.960 227 R CB -0.275 30.016 30.300 -0.016 0.000 0.858 227 R HN 0.416 nan 8.270 nan 0.000 0.439 228 R N -0.127 120.335 120.500 -0.064 0.000 2.096 228 R HA -0.092 4.248 4.340 0.000 0.000 0.235 228 R C 2.339 178.597 176.300 -0.071 0.000 1.127 228 R CA 1.570 57.639 56.100 -0.052 0.000 0.968 228 R CB -0.342 29.940 30.300 -0.030 0.000 0.861 228 R HN 0.114 nan 8.270 nan 0.000 0.440 229 V N 0.422 120.260 119.914 -0.127 0.000 2.295 229 V HA -0.209 3.911 4.120 0.000 0.000 0.246 229 V C 2.276 178.360 176.094 -0.018 0.000 1.049 229 V CA 1.586 63.823 62.300 -0.105 0.000 1.024 229 V CB -0.306 31.356 31.823 -0.268 0.000 0.648 229 V HN 0.142 nan 8.190 nan 0.000 0.447 230 V N -0.417 119.483 119.914 -0.023 0.000 2.490 230 V HA -0.213 3.907 4.120 0.000 0.000 0.250 230 V C 2.043 178.116 176.094 -0.034 0.000 1.061 230 V CA 1.528 63.854 62.300 0.044 0.000 1.064 230 V CB -0.423 31.413 31.823 0.022 0.000 0.670 230 V HN 0.458 nan 8.190 nan 0.000 0.461 231 M N -0.426 119.142 119.600 -0.053 0.000 2.505 231 M HA 0.326 4.806 4.480 0.000 0.000 0.230 231 M C 1.319 177.567 176.300 -0.087 0.000 1.153 231 M CA 0.451 55.712 55.300 -0.065 0.000 0.997 231 M CB -0.741 31.834 32.600 -0.043 0.000 1.606 231 M HN 0.412 nan 8.290 nan 0.000 0.481 232 G N 2.520 111.254 108.800 -0.110 0.000 2.367 232 G HA2 -0.215 3.745 3.960 0.000 0.000 0.295 232 G HA3 -0.215 3.745 3.960 0.000 0.000 0.295 232 G C -0.420 174.440 174.900 -0.066 0.000 1.019 232 G CA 0.101 45.133 45.100 -0.114 0.000 1.224 232 G HN 0.552 nan 8.290 nan 0.000 0.510 233 E N -0.199 119.974 120.200 -0.045 0.000 2.317 233 E HA 0.307 4.657 4.350 0.000 0.000 0.270 233 E C 0.179 176.771 176.600 -0.015 0.000 0.885 233 E CA -1.229 55.154 56.400 -0.028 0.000 0.760 233 E CB 1.785 31.470 29.700 -0.024 0.000 1.227 233 E HN 0.281 nan 8.360 nan 0.000 0.434 234 K N 2.617 123.012 120.400 -0.007 0.000 2.272 234 K HA -0.139 4.181 4.320 0.000 0.000 0.259 234 K C -0.683 175.926 176.600 0.015 0.000 1.280 234 K CA 1.075 57.364 56.287 0.003 0.000 1.275 234 K CB 0.083 32.584 32.500 0.001 0.000 0.800 234 K HN 0.300 nan 8.250 nan 0.000 0.484 235 E N 2.386 122.602 120.200 0.026 0.000 2.321 235 E HA 0.278 4.628 4.350 0.000 0.000 0.281 235 E C -0.019 176.634 176.600 0.088 0.000 0.910 235 E CA 0.314 56.746 56.400 0.054 0.000 0.770 235 E CB 1.766 31.485 29.700 0.032 0.000 1.225 235 E HN 0.787 nan 8.360 nan 0.000 0.417 236 G N 2.374 111.249 108.800 0.124 0.000 2.633 236 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 236 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 236 G C -0.384 174.573 174.900 0.094 0.000 1.310 236 G CA 0.116 45.305 45.100 0.148 0.000 0.914 236 G HN 0.475 nan 8.290 nan 0.000 0.569 237 T N 0.645 115.262 114.554 0.104 0.000 2.797 237 T HA 0.529 4.879 4.350 0.000 0.000 0.279 237 T C -0.218 174.534 174.700 0.087 0.000 0.991 237 T CA -0.238 61.910 62.100 0.079 0.000 0.979 237 T CB 1.672 70.584 68.868 0.073 0.000 0.943 237 T HN 0.942 nan 8.240 nan 0.000 0.444 238 L N 4.677 125.938 121.223 0.064 0.000 2.295 238 L HA 0.639 4.979 4.340 0.000 0.000 0.285 238 L C -1.085 175.792 176.870 0.011 0.000 1.035 238 L CA -0.535 54.335 54.840 0.049 0.000 0.806 238 L CB 0.451 42.535 42.059 0.042 0.000 1.214 238 L HN 0.624 nan 8.230 nan 0.000 0.426 239 I N 5.525 126.086 120.570 -0.015 0.000 2.390 239 I HA 0.458 4.628 4.170 0.000 0.000 0.283 239 I C -0.166 175.757 176.117 -0.323 0.000 1.016 239 I CA -0.209 61.020 61.300 -0.119 0.000 1.151 239 I CB 1.416 39.419 38.000 0.005 0.000 1.293 239 I HN 0.771 nan 8.210 nan 0.000 0.458 240 T N 1.173 115.461 114.554 -0.444 0.000 2.804 240 T HA 0.472 4.822 4.350 0.000 0.000 0.290 240 T C -0.260 174.075 174.700 -0.609 0.000 1.099 240 T CA -1.026 60.781 62.100 -0.489 0.000 1.011 240 T CB 1.690 70.473 68.868 -0.142 0.000 1.291 240 T HN 0.565 nan 8.240 nan 0.000 0.523 241 E N 0.000 120.098 120.200 -0.169 0.000 2.725 241 E HA 0.000 4.350 4.350 0.000 0.000 0.291 241 E CA 0.000 56.459 56.400 0.099 0.000 0.976 241 E CB 0.000 29.846 29.700 0.244 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440