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 3bti_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.020 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 L N 0.240 121.470 121.223 0.011 0.000 3.712 3 L HA 0.255 4.595 4.340 -0.001 0.000 0.357 3 L C 1.038 177.906 176.870 -0.003 0.000 1.071 3 L CA 0.468 55.323 54.840 0.025 0.000 1.346 3 L CB -0.313 41.778 42.059 0.054 0.000 1.923 3 L HN 0.639 nan 8.230 nan 0.000 0.621 4 K N 0.214 120.551 120.400 -0.105 0.000 2.284 4 K HA 0.016 4.336 4.320 -0.001 0.000 0.198 4 K C 0.654 177.273 176.600 0.031 0.000 1.048 4 K CA 0.856 57.012 56.287 -0.219 0.000 0.987 4 K CB 0.414 32.517 32.500 -0.661 0.000 0.800 4 K HN 0.235 nan 8.250 nan 0.000 0.486 5 D N 0.685 121.095 120.400 0.017 0.000 2.349 5 D HA -0.051 4.588 4.640 -0.001 0.000 0.215 5 D C 1.522 177.849 176.300 0.045 0.000 1.016 5 D CA 0.439 54.469 54.000 0.051 0.000 0.870 5 D CB 0.593 41.413 40.800 0.034 0.000 0.917 5 D HN 0.111 nan 8.370 nan 0.000 0.524 6 K N 0.984 121.407 120.400 0.039 0.000 2.044 6 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 6 K C 1.907 178.523 176.600 0.027 0.000 1.045 6 K CA 0.597 56.901 56.287 0.029 0.000 0.951 6 K CB -0.128 32.390 32.500 0.030 0.000 0.738 6 K HN -0.145 nan 8.250 nan 0.000 0.443 7 I N 1.557 122.165 120.570 0.062 0.000 2.127 7 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 7 I C 2.287 178.380 176.117 -0.041 0.000 1.075 7 I CA 1.456 62.779 61.300 0.040 0.000 1.334 7 I CB -1.172 36.938 38.000 0.184 0.000 1.040 7 I HN 0.211 nan 8.210 nan 0.000 0.405 8 L N 0.480 121.711 121.223 0.014 0.000 2.129 8 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 8 L C 2.584 179.441 176.870 -0.021 0.000 1.087 8 L CA 1.458 56.282 54.840 -0.026 0.000 0.757 8 L CB -0.973 41.128 42.059 0.069 0.000 0.896 8 L HN 0.341 nan 8.230 nan 0.000 0.434 9 G N -0.616 108.180 108.800 -0.006 0.000 2.496 9 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 9 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 9 G C 1.538 176.412 174.900 -0.044 0.000 1.234 9 G CA 0.754 45.847 45.100 -0.012 0.000 0.807 9 G HN 0.128 nan 8.290 nan 0.000 0.543 10 V N 2.066 121.946 119.914 -0.057 0.000 2.231 10 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 10 V C 3.407 179.404 176.094 -0.161 0.000 1.054 10 V CA 2.415 64.661 62.300 -0.089 0.000 1.015 10 V CB -1.250 30.525 31.823 -0.080 0.000 0.638 10 V HN 0.506 nan 8.190 nan 0.000 0.444 11 A N -0.246 122.446 122.820 -0.214 0.000 1.903 11 A HA -0.352 3.968 4.320 -0.001 0.000 0.219 11 A C 2.368 179.742 177.584 -0.350 0.000 1.191 11 A CA 2.584 54.373 52.037 -0.414 0.000 0.638 11 A CB -0.657 18.142 19.000 -0.334 0.000 0.823 11 A HN 0.561 nan 8.150 nan 0.000 0.451 12 K N -0.894 119.456 120.400 -0.084 0.000 2.209 12 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 12 K C 1.827 178.436 176.600 0.014 0.000 1.048 12 K CA 1.722 58.040 56.287 0.052 0.000 0.940 12 K CB -0.059 32.461 32.500 0.033 0.000 0.729 12 K HN 0.390 nan 8.250 nan 0.000 0.451 13 E N 0.569 120.735 120.200 -0.058 0.000 2.230 13 E HA -0.005 4.344 4.350 -0.001 0.000 0.192 13 E C 1.744 178.304 176.600 -0.067 0.000 0.987 13 E CA 0.587 56.957 56.400 -0.050 0.000 0.841 13 E CB 0.086 29.753 29.700 -0.054 0.000 0.783 13 E HN 0.321 nan 8.360 nan 0.000 0.481 14 L N -0.979 120.151 121.223 -0.155 0.000 2.127 14 L HA 0.041 4.381 4.340 -0.001 0.000 0.203 14 L C 1.977 178.799 176.870 -0.081 0.000 1.080 14 L CA 0.646 55.377 54.840 -0.183 0.000 0.768 14 L CB -0.425 41.434 42.059 -0.332 0.000 0.924 14 L HN 0.126 nan 8.230 nan 0.000 0.444 15 F N 0.186 120.151 119.950 0.025 0.000 2.307 15 F HA -0.213 4.313 4.527 -0.001 0.000 0.301 15 F C 2.257 178.081 175.800 0.041 0.000 1.076 15 F CA 0.706 58.750 58.000 0.073 0.000 1.383 15 F CB -0.120 39.021 39.000 0.235 0.000 1.055 15 F HN 0.046 nan 8.300 nan 0.000 0.526 16 I N -0.419 120.251 120.570 0.167 0.000 2.385 16 I HA -0.199 3.971 4.170 -0.001 0.000 0.244 16 I C 2.472 178.601 176.117 0.021 0.000 1.089 16 I CA 0.817 62.153 61.300 0.061 0.000 1.410 16 I CB -0.424 37.586 38.000 0.017 0.000 1.117 16 I HN -0.044 nan 8.210 nan 0.000 0.429 17 K N 1.299 121.706 120.400 0.012 0.000 1.991 17 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 17 K C 1.595 178.197 176.600 0.003 0.000 1.049 17 K CA 1.986 58.271 56.287 -0.003 0.000 0.932 17 K CB 0.011 32.501 32.500 -0.018 0.000 0.717 17 K HN 0.353 nan 8.250 nan 0.000 0.441 18 N N -0.568 118.141 118.700 0.015 0.000 2.368 18 N HA 0.088 4.827 4.740 -0.001 0.000 0.178 18 N C 0.663 176.203 175.510 0.050 0.000 1.076 18 N CA 0.855 53.916 53.050 0.019 0.000 0.889 18 N CB 1.062 39.549 38.487 -0.000 0.000 1.040 18 N HN 0.366 nan 8.380 nan 0.000 0.463 19 G N 0.764 109.632 108.800 0.114 0.000 2.661 19 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.685 19 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.685 19 G C 0.030 175.055 174.900 0.209 0.000 1.298 19 G CA -0.141 45.038 45.100 0.132 0.000 0.855 19 G HN 0.096 nan 8.290 nan 0.000 0.560 20 Y N 1.356 121.634 120.300 -0.037 0.000 2.044 20 Y HA -0.192 4.357 4.550 -0.001 0.000 0.264 20 Y C 2.952 178.866 175.900 0.022 0.000 1.111 20 Y CA 2.847 60.837 58.100 -0.182 0.000 1.088 20 Y CB -0.508 37.647 38.460 -0.510 0.000 0.981 20 Y HN 0.612 nan 8.280 nan 0.000 0.478 21 N N 0.364 119.013 118.700 -0.086 0.000 2.091 21 N HA -0.266 4.474 4.740 -0.001 0.000 0.193 21 N C 1.880 177.323 175.510 -0.111 0.000 1.021 21 N CA 1.708 54.685 53.050 -0.122 0.000 0.862 21 N CB -0.788 37.696 38.487 -0.006 0.000 1.018 21 N HN 0.536 nan 8.380 nan 0.000 0.429 22 A N 0.298 123.089 122.820 -0.048 0.000 2.019 22 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 22 A C 1.173 178.726 177.584 -0.051 0.000 1.164 22 A CA 1.052 53.068 52.037 -0.036 0.000 0.644 22 A CB -0.405 18.589 19.000 -0.011 0.000 0.805 22 A HN 0.197 nan 8.150 nan 0.000 0.449 23 T N 1.602 116.124 114.554 -0.054 0.000 2.728 23 T HA 0.438 4.788 4.350 -0.001 0.000 0.296 23 T C 0.251 174.881 174.700 -0.116 0.000 0.940 23 T CA 0.291 62.332 62.100 -0.098 0.000 1.013 23 T CB 0.730 69.494 68.868 -0.173 0.000 0.912 23 T HN 0.510 nan 8.240 nan 0.000 0.484 24 T N -0.135 114.359 114.554 -0.100 0.000 2.929 24 T HA 0.311 4.661 4.350 -0.001 0.000 0.284 24 T C 1.823 176.483 174.700 -0.066 0.000 1.014 24 T CA -0.530 61.526 62.100 -0.073 0.000 1.051 24 T CB 1.240 70.084 68.868 -0.039 0.000 1.028 24 T HN 0.522 nan 8.240 nan 0.000 0.485 25 T N -0.608 113.928 114.554 -0.030 0.000 2.803 25 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 25 T C 2.256 176.966 174.700 0.017 0.000 1.052 25 T CA 1.270 63.364 62.100 -0.010 0.000 1.136 25 T CB -1.188 67.691 68.868 0.018 0.000 0.864 25 T HN 0.846 nan 8.240 nan 0.000 0.467 26 G N 1.042 109.857 108.800 0.025 0.000 2.418 26 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 26 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 26 G C 1.439 176.339 174.900 -0.000 0.000 1.158 26 G CA 0.819 45.937 45.100 0.029 0.000 0.771 26 G HN 0.652 nan 8.290 nan 0.000 0.545 27 E N -0.028 120.155 120.200 -0.029 0.000 2.152 27 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 27 E C 2.443 179.003 176.600 -0.066 0.000 0.983 27 E CA 0.372 56.742 56.400 -0.049 0.000 0.818 27 E CB -0.125 29.533 29.700 -0.070 0.000 0.758 27 E HN 0.518 nan 8.360 nan 0.000 0.467 28 I N 0.378 120.897 120.570 -0.086 0.000 2.353 28 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 28 I C 2.237 178.330 176.117 -0.039 0.000 1.119 28 I CA 0.420 61.657 61.300 -0.105 0.000 1.417 28 I CB 0.010 37.916 38.000 -0.156 0.000 1.078 28 I HN 0.051 nan 8.210 nan 0.000 0.421 29 V N 1.938 121.853 119.914 0.002 0.000 2.255 29 V HA -0.245 3.875 4.120 -0.001 0.000 0.243 29 V C 2.374 178.484 176.094 0.028 0.000 1.038 29 V CA 2.091 64.416 62.300 0.042 0.000 1.008 29 V CB -0.763 31.108 31.823 0.081 0.000 0.645 29 V HN 0.506 nan 8.190 nan 0.000 0.449 30 K N 0.180 120.591 120.400 0.017 0.000 2.442 30 K HA -0.101 4.218 4.320 -0.001 0.000 0.198 30 K C 1.823 178.423 176.600 -0.001 0.000 1.042 30 K CA 1.296 57.589 56.287 0.010 0.000 0.958 30 K CB -0.145 32.359 32.500 0.007 0.000 0.766 30 K HN 0.368 nan 8.250 nan 0.000 0.474 31 L N 1.168 122.384 121.223 -0.011 0.000 2.463 31 L HA 0.113 4.453 4.340 -0.001 0.000 0.219 31 L C 1.462 178.323 176.870 -0.015 0.000 1.088 31 L CA 0.828 55.656 54.840 -0.020 0.000 0.849 31 L CB 0.460 42.495 42.059 -0.040 0.000 1.012 31 L HN 0.320 nan 8.230 nan 0.000 0.468 32 S N -2.054 113.642 115.700 -0.007 0.000 2.577 32 S HA 0.182 4.652 4.470 -0.001 0.000 0.219 32 S C 0.641 175.252 174.600 0.018 0.000 0.962 32 S CA 0.099 58.301 58.200 0.003 0.000 0.921 32 S CB -0.004 63.200 63.200 0.007 0.000 0.789 32 S HN 0.315 nan 8.310 nan 0.000 0.497 33 E N 0.608 120.818 120.200 0.017 0.000 2.340 33 E HA -0.155 4.195 4.350 -0.001 0.000 0.240 33 E C -0.265 176.356 176.600 0.035 0.000 1.154 33 E CA 0.663 57.076 56.400 0.021 0.000 0.717 33 E CB -1.744 27.966 29.700 0.017 0.000 1.250 33 E HN 0.590 nan 8.360 nan 0.000 0.386 34 S N -1.416 114.312 115.700 0.046 0.000 2.851 34 S HA 0.807 5.277 4.470 -0.001 0.000 0.317 34 S C -0.751 173.889 174.600 0.067 0.000 1.144 34 S CA 0.066 58.307 58.200 0.067 0.000 0.862 34 S CB 1.897 65.158 63.200 0.101 0.000 1.259 34 S HN 0.266 nan 8.310 nan 0.000 0.564 35 S N 0.184 115.935 115.700 0.086 0.000 2.537 35 S HA 0.430 4.900 4.470 -0.001 0.000 0.301 35 S C 0.759 175.438 174.600 0.130 0.000 1.092 35 S CA -0.573 57.674 58.200 0.078 0.000 1.048 35 S CB 1.438 64.665 63.200 0.045 0.000 1.053 35 S HN 0.730 nan 8.310 nan 0.000 0.501 36 K N 2.962 123.437 120.400 0.124 0.000 1.985 36 K HA -0.059 4.260 4.320 -0.001 0.000 0.210 36 K C 1.903 178.660 176.600 0.261 0.000 1.047 36 K CA 1.732 58.147 56.287 0.214 0.000 0.932 36 K CB -0.948 31.649 32.500 0.162 0.000 0.716 36 K HN 0.812 nan 8.250 nan 0.000 0.439 37 G N 1.059 109.886 108.800 0.046 0.000 2.498 37 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 37 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 37 G C 1.294 176.290 174.900 0.159 0.000 1.119 37 G CA 0.525 45.599 45.100 -0.043 0.000 0.766 37 G HN 0.351 nan 8.290 nan 0.000 0.552 38 N N 0.340 119.149 118.700 0.182 0.000 2.354 38 N HA 0.042 4.781 4.740 -0.001 0.000 0.179 38 N C 2.088 177.831 175.510 0.388 0.000 1.021 38 N CA 0.395 53.569 53.050 0.206 0.000 0.887 38 N CB 0.017 38.584 38.487 0.133 0.000 0.974 38 N HN 0.413 nan 8.380 nan 0.000 0.437 39 L N -0.099 121.391 121.223 0.445 0.000 2.072 39 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 39 L C 1.641 178.839 176.870 0.547 0.000 1.079 39 L CA 1.064 56.214 54.840 0.517 0.000 0.752 39 L CB -0.352 41.937 42.059 0.383 0.000 0.906 39 L HN 0.043 nan 8.230 nan 0.000 0.436 40 Y N -1.619 118.845 120.300 0.273 0.000 2.352 40 Y HA -0.252 4.298 4.550 -0.001 0.000 0.292 40 Y C 2.219 178.214 175.900 0.159 0.000 1.136 40 Y CA 1.154 59.384 58.100 0.216 0.000 1.227 40 Y CB -0.914 37.641 38.460 0.158 0.000 0.991 40 Y HN 0.241 nan 8.280 nan 0.000 0.545 41 Y N -0.611 119.809 120.300 0.201 0.000 2.497 41 Y HA -0.209 4.341 4.550 -0.000 0.000 0.292 41 Y C 2.073 177.849 175.900 -0.208 0.000 1.137 41 Y CA 1.521 59.605 58.100 -0.026 0.000 1.285 41 Y CB -0.122 38.277 38.460 -0.102 0.000 0.991 41 Y HN 0.189 nan 8.280 nan 0.000 0.556 42 H N -2.979 116.052 119.070 -0.065 0.000 2.695 42 H HA 0.169 4.724 4.556 -0.001 0.000 0.267 42 H C 0.539 175.445 175.328 -0.703 0.000 0.973 42 H CA 0.925 56.681 56.048 -0.486 0.000 1.223 42 H CB 0.124 29.428 29.762 -0.763 0.000 1.442 42 H HN 0.344 nan 8.280 nan 0.000 0.478 43 F N 0.125 120.176 119.950 0.168 0.000 2.798 43 F HA 0.221 4.748 4.527 -0.001 0.000 0.328 43 F C 1.135 176.966 175.800 0.052 0.000 1.098 43 F CA -0.225 57.830 58.000 0.091 0.000 1.172 43 F CB 0.768 39.820 39.000 0.086 0.000 1.072 43 F HN -0.157 nan 8.300 nan 0.000 0.555 44 K N -0.557 119.967 120.400 0.205 0.000 10.883 44 K HA -0.283 4.037 4.320 -0.001 0.000 0.526 44 K C 0.780 177.427 176.600 0.078 0.000 0.382 44 K CA 2.075 58.462 56.287 0.167 0.000 1.943 44 K CB -1.475 31.091 32.500 0.110 0.000 0.766 44 K HN 0.288 nan 8.250 nan 0.000 1.214 45 T N -0.358 114.229 114.554 0.055 0.000 2.912 45 T HA 0.405 4.755 4.350 -0.001 0.000 0.288 45 T C 0.666 175.369 174.700 0.005 0.000 1.030 45 T CA -0.232 61.851 62.100 -0.028 0.000 1.020 45 T CB 1.820 70.712 68.868 0.039 0.000 1.056 45 T HN 0.369 nan 8.240 nan 0.000 0.480 46 K N 1.580 121.966 120.400 -0.024 0.000 2.103 46 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 46 K C 1.740 178.506 176.600 0.277 0.000 1.048 46 K CA 2.457 58.805 56.287 0.102 0.000 0.930 46 K CB -0.084 32.480 32.500 0.106 0.000 0.716 46 K HN 0.780 nan 8.250 nan 0.000 0.444 47 E N 0.424 120.791 120.200 0.278 0.000 2.153 47 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 47 E C 1.671 178.388 176.600 0.195 0.000 0.988 47 E CA 1.807 58.389 56.400 0.303 0.000 0.811 47 E CB -0.460 29.186 29.700 -0.089 0.000 0.746 47 E HN 0.353 nan 8.360 nan 0.000 0.466 48 N N -0.214 118.560 118.700 0.123 0.000 2.171 48 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 48 N C 1.616 177.194 175.510 0.115 0.000 1.021 48 N CA 1.014 54.128 53.050 0.106 0.000 0.854 48 N CB -0.237 38.321 38.487 0.119 0.000 0.994 48 N HN 0.261 nan 8.380 nan 0.000 0.426 49 L N 0.062 121.350 121.223 0.109 0.000 1.997 49 L HA -0.124 4.216 4.340 -0.001 0.000 0.216 49 L C 1.982 178.838 176.870 -0.024 0.000 1.074 49 L CA 1.819 56.607 54.840 -0.086 0.000 0.763 49 L CB -1.425 40.476 42.059 -0.262 0.000 0.890 49 L HN 0.294 nan 8.230 nan 0.000 0.434 50 F N -0.641 119.262 119.950 -0.078 0.000 2.161 50 F HA -0.220 4.306 4.527 -0.000 0.000 0.300 50 F C 2.167 177.746 175.800 -0.368 0.000 1.089 50 F CA 1.683 59.519 58.000 -0.273 0.000 1.282 50 F CB -0.145 38.534 39.000 -0.535 0.000 1.010 50 F HN 0.100 nan 8.300 nan 0.000 0.485 51 L N -0.020 121.060 121.223 -0.238 0.000 2.131 51 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 51 L C 2.464 179.225 176.870 -0.181 0.000 1.092 51 L CA 1.714 56.407 54.840 -0.244 0.000 0.759 51 L CB -0.583 41.446 42.059 -0.050 0.000 0.903 51 L HN 0.274 nan 8.230 nan 0.000 0.435 52 E N 0.556 120.701 120.200 -0.092 0.000 2.076 52 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 52 E C 2.341 178.896 176.600 -0.076 0.000 0.979 52 E CA 0.730 57.119 56.400 -0.018 0.000 0.807 52 E CB 0.080 29.852 29.700 0.120 0.000 0.761 52 E HN 0.453 nan 8.360 nan 0.000 0.454 53 I N 0.772 121.245 120.570 -0.161 0.000 2.264 53 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 53 I C 2.239 178.213 176.117 -0.238 0.000 1.111 53 I CA 0.510 61.703 61.300 -0.177 0.000 1.382 53 I CB -0.089 37.784 38.000 -0.211 0.000 1.060 53 I HN 0.225 nan 8.210 nan 0.000 0.418 54 L N 0.621 121.596 121.223 -0.414 0.000 2.046 54 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 54 L C 2.181 178.987 176.870 -0.108 0.000 1.077 54 L CA 1.788 56.419 54.840 -0.348 0.000 0.747 54 L CB -1.006 40.758 42.059 -0.491 0.000 0.896 54 L HN 0.259 nan 8.230 nan 0.000 0.432 55 N N -0.552 118.096 118.700 -0.086 0.000 2.244 55 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 55 N C 1.791 177.307 175.510 0.009 0.000 1.016 55 N CA 1.060 54.100 53.050 -0.017 0.000 0.866 55 N CB 0.059 38.540 38.487 -0.010 0.000 0.980 55 N HN 0.265 nan 8.380 nan 0.000 0.430 56 I N 1.751 122.324 120.570 0.005 0.000 2.163 56 I HA -0.171 3.999 4.170 -0.001 0.000 0.240 56 I C 2.102 178.261 176.117 0.070 0.000 1.081 56 I CA 1.136 62.456 61.300 0.034 0.000 1.353 56 I CB -0.878 37.147 38.000 0.042 0.000 1.054 56 I HN 0.070 nan 8.210 nan 0.000 0.407 57 E N 0.642 120.903 120.200 0.102 0.000 2.023 57 E HA -0.283 4.066 4.350 -0.001 0.000 0.196 57 E C 2.082 178.821 176.600 0.231 0.000 1.003 57 E CA 1.345 57.878 56.400 0.221 0.000 0.809 57 E CB -0.509 29.312 29.700 0.202 0.000 0.755 57 E HN 0.398 nan 8.360 nan 0.000 0.449 58 Q N 0.818 120.736 119.800 0.196 0.000 2.135 58 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 58 Q C 2.126 178.181 176.000 0.092 0.000 0.981 58 Q CA 2.144 58.026 55.803 0.132 0.000 0.856 58 Q CB -0.274 28.494 28.738 0.049 0.000 0.902 58 Q HN 0.276 nan 8.270 nan 0.000 0.425 59 S N -0.893 114.833 115.700 0.043 0.000 2.377 59 S HA -0.046 4.423 4.470 -0.001 0.000 0.223 59 S C 1.700 176.266 174.600 -0.057 0.000 1.030 59 S CA 0.717 58.914 58.200 -0.005 0.000 0.970 59 S CB -0.182 63.014 63.200 -0.008 0.000 0.830 59 S HN 0.329 nan 8.310 nan 0.000 0.473 60 K N 0.108 120.441 120.400 -0.111 0.000 2.283 60 K HA -0.029 4.291 4.320 -0.001 0.000 0.202 60 K C 1.852 178.203 176.600 -0.416 0.000 1.048 60 K CA 1.166 57.244 56.287 -0.349 0.000 0.948 60 K CB -0.190 31.949 32.500 -0.602 0.000 0.742 60 K HN 0.732 nan 8.250 nan 0.000 0.458 61 W N 1.401 122.498 121.300 -0.339 0.000 2.640 61 W HA -0.091 4.569 4.660 0.000 0.000 0.268 61 W C 1.673 178.209 176.519 0.029 0.000 1.263 61 W CA 0.442 57.724 57.345 -0.105 0.000 1.344 61 W CB 0.321 29.822 29.460 0.069 0.000 1.093 61 W HN 0.054 nan 8.180 nan 0.000 0.603 62 Q N 1.420 121.119 119.800 -0.168 0.000 2.167 62 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 62 Q C 2.048 177.941 176.000 -0.178 0.000 0.970 62 Q CA 2.286 57.959 55.803 -0.217 0.000 0.855 62 Q CB -0.363 28.322 28.738 -0.089 0.000 0.911 62 Q HN 0.467 nan 8.270 nan 0.000 0.438 63 E N -0.817 119.297 120.200 -0.145 0.000 2.122 63 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 63 E C 1.936 178.469 176.600 -0.112 0.000 0.977 63 E CA 0.487 56.815 56.400 -0.121 0.000 0.820 63 E CB -0.045 29.597 29.700 -0.096 0.000 0.770 63 E HN 0.474 nan 8.360 nan 0.000 0.462 64 Q N 0.132 119.875 119.800 -0.094 0.000 2.096 64 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 64 Q C 1.827 177.825 176.000 -0.004 0.000 0.982 64 Q CA 1.736 57.545 55.803 0.009 0.000 0.850 64 Q CB -0.331 28.522 28.738 0.192 0.000 0.901 64 Q HN 0.593 nan 8.270 nan 0.000 0.422 65 W N 1.123 122.177 121.300 -0.411 0.000 2.518 65 W HA -0.124 4.536 4.660 -0.000 0.000 0.273 65 W C 1.648 178.035 176.519 -0.220 0.000 1.247 65 W CA 1.045 58.153 57.345 -0.394 0.000 1.288 65 W CB 0.182 29.244 29.460 -0.664 0.000 1.107 65 W HN 0.078 nan 8.180 nan 0.000 0.586 66 K N 1.523 121.734 120.400 -0.315 0.000 2.002 66 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 66 K C 1.947 178.347 176.600 -0.333 0.000 1.048 66 K CA 2.096 58.158 56.287 -0.374 0.000 0.930 66 K CB -0.498 31.875 32.500 -0.212 0.000 0.714 66 K HN 0.004 nan 8.250 nan 0.000 0.438 67 K N 0.048 120.325 120.400 -0.205 0.000 2.365 67 K HA -0.044 4.275 4.320 -0.001 0.000 0.199 67 K C 1.535 178.049 176.600 -0.143 0.000 1.045 67 K CA 1.220 57.421 56.287 -0.145 0.000 0.962 67 K CB 0.135 32.592 32.500 -0.072 0.000 0.759 67 K HN 0.314 nan 8.250 nan 0.000 0.469 68 E N 0.721 120.824 120.200 -0.163 0.000 2.431 68 E HA -0.086 4.264 4.350 -0.001 0.000 0.200 68 E C 1.850 178.315 176.600 -0.225 0.000 0.995 68 E CA 0.025 56.373 56.400 -0.086 0.000 0.915 68 E CB 0.345 30.107 29.700 0.104 0.000 0.930 68 E HN 0.348 nan 8.360 nan 0.000 0.496 69 Q N 1.189 120.573 119.800 -0.693 0.000 2.224 69 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 69 Q C 2.001 177.743 176.000 -0.430 0.000 0.970 69 Q CA 0.985 56.171 55.803 -1.028 0.000 0.865 69 Q CB -0.435 27.207 28.738 -1.826 0.000 0.922 69 Q HN 0.288 nan 8.270 nan 0.000 0.445 70 I N 1.492 121.869 120.570 -0.321 0.000 2.236 70 I HA -0.290 3.880 4.170 -0.001 0.000 0.249 70 I C 1.779 177.834 176.117 -0.104 0.000 1.102 70 I CA 1.568 62.758 61.300 -0.184 0.000 1.365 70 I CB -0.319 37.593 38.000 -0.145 0.000 1.051 70 I HN 0.200 nan 8.210 nan 0.000 0.420 71 K N 1.056 121.413 120.400 -0.072 0.000 2.611 71 K HA 0.164 4.484 4.320 -0.001 0.000 0.193 71 K C 0.184 176.790 176.600 0.010 0.000 1.026 71 K CA 0.038 56.315 56.287 -0.018 0.000 1.063 71 K CB -0.027 32.479 32.500 0.009 0.000 0.839 71 K HN 0.273 nan 8.250 nan 0.000 0.505 72 A N 1.400 124.222 122.820 0.003 0.000 2.375 72 A HA 0.191 4.511 4.320 -0.001 0.000 0.291 72 A C 0.650 178.244 177.584 0.017 0.000 1.160 72 A CA -0.897 51.169 52.037 0.048 0.000 0.747 72 A CB 0.835 19.916 19.000 0.134 0.000 1.170 72 A HN 0.219 nan 8.150 nan 0.000 0.458 73 K N 1.455 121.862 120.400 0.012 0.000 1.991 73 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 73 K C 0.949 177.546 176.600 -0.006 0.000 1.045 73 K CA 1.682 57.964 56.287 -0.008 0.000 0.937 73 K CB -0.750 31.743 32.500 -0.012 0.000 0.720 73 K HN 0.650 nan 8.250 nan 0.000 0.438 74 T N -0.890 113.672 114.554 0.013 0.000 2.882 74 T HA 0.159 4.508 4.350 -0.001 0.000 0.287 74 T C 0.442 175.168 174.700 0.043 0.000 1.014 74 T CA -0.541 61.557 62.100 -0.003 0.000 1.049 74 T CB 1.197 70.063 68.868 -0.003 0.000 1.001 74 T HN 0.207 nan 8.240 nan 0.000 0.525 75 N N -0.266 118.421 118.700 -0.022 0.000 2.512 75 N HA 0.040 4.779 4.740 -0.001 0.000 0.183 75 N C 1.906 177.601 175.510 0.309 0.000 1.073 75 N CA 0.160 53.261 53.050 0.084 0.000 0.911 75 N CB -0.084 38.372 38.487 -0.051 0.000 0.964 75 N HN 0.628 nan 8.380 nan 0.000 0.447 76 R N 1.161 121.811 120.500 0.250 0.000 2.075 76 R HA -0.003 4.337 4.340 -0.001 0.000 0.226 76 R C 1.436 178.073 176.300 0.563 0.000 1.114 76 R CA 1.157 57.553 56.100 0.494 0.000 0.972 76 R CB 0.148 30.671 30.300 0.372 0.000 0.869 76 R HN 0.270 nan 8.270 nan 0.000 0.437 77 E N 0.336 120.765 120.200 0.381 0.000 2.046 77 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 77 E C 1.890 178.743 176.600 0.422 0.000 0.982 77 E CA 1.096 57.707 56.400 0.352 0.000 0.800 77 E CB 0.079 29.889 29.700 0.182 0.000 0.756 77 E HN 0.243 nan 8.360 nan 0.000 0.449 78 K N 0.272 120.907 120.400 0.391 0.000 2.127 78 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 78 K C 2.009 178.922 176.600 0.523 0.000 1.047 78 K CA 1.219 57.815 56.287 0.515 0.000 0.927 78 K CB -0.291 32.459 32.500 0.417 0.000 0.716 78 K HN 0.083 nan 8.250 nan 0.000 0.450 79 F N 0.919 121.052 119.950 0.305 0.000 2.031 79 F HA -0.255 4.272 4.527 -0.001 0.000 0.295 79 F C 2.071 178.011 175.800 0.235 0.000 1.133 79 F CA 1.410 59.525 58.000 0.190 0.000 1.188 79 F CB -0.847 38.261 39.000 0.179 0.000 0.974 79 F HN -0.043 nan 8.300 nan 0.000 0.473 80 Y N -0.117 120.310 120.300 0.212 0.000 2.132 80 Y HA -0.309 4.240 4.550 -0.001 0.000 0.280 80 Y C 2.369 178.290 175.900 0.035 0.000 1.193 80 Y CA 2.027 60.191 58.100 0.106 0.000 1.157 80 Y CB -0.890 37.687 38.460 0.194 0.000 0.966 80 Y HN 0.229 nan 8.280 nan 0.000 0.511 81 L N -1.390 120.008 121.223 0.291 0.000 2.044 81 L HA -0.197 4.143 4.340 -0.001 0.000 0.205 81 L C 2.175 179.061 176.870 0.028 0.000 1.075 81 L CA 1.602 56.579 54.840 0.228 0.000 0.747 81 L CB -1.052 41.243 42.059 0.393 0.000 0.903 81 L HN 0.289 nan 8.230 nan 0.000 0.435 82 Y N 0.688 120.763 120.300 -0.374 0.000 2.165 82 Y HA -0.308 4.242 4.550 -0.001 0.000 0.286 82 Y C 2.308 177.973 175.900 -0.392 0.000 1.155 82 Y CA 2.367 59.974 58.100 -0.822 0.000 1.164 82 Y CB -0.516 37.229 38.460 -1.191 0.000 0.978 82 Y HN 0.413 nan 8.280 nan 0.000 0.513 83 N N -0.427 118.099 118.700 -0.288 0.000 2.166 83 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 83 N C 1.639 177.002 175.510 -0.245 0.000 1.019 83 N CA 1.253 54.141 53.050 -0.269 0.000 0.856 83 N CB -0.134 38.199 38.487 -0.258 0.000 0.993 83 N HN 0.526 nan 8.380 nan 0.000 0.426 84 E N 0.846 120.962 120.200 -0.141 0.000 2.076 84 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 84 E C 1.962 178.484 176.600 -0.129 0.000 0.979 84 E CA 0.481 56.828 56.400 -0.089 0.000 0.807 84 E CB 0.068 29.777 29.700 0.015 0.000 0.761 84 E HN 0.302 nan 8.360 nan 0.000 0.454 85 L N 0.957 122.120 121.223 -0.099 0.000 2.187 85 L HA -0.173 4.167 4.340 -0.001 0.000 0.213 85 L C 2.382 179.136 176.870 -0.194 0.000 1.100 85 L CA 0.623 55.457 54.840 -0.010 0.000 0.765 85 L CB -0.389 41.781 42.059 0.186 0.000 0.904 85 L HN 0.092 nan 8.230 nan 0.000 0.437 86 S N 0.283 115.695 115.700 -0.480 0.000 2.356 86 S HA -0.129 4.341 4.470 -0.001 0.000 0.223 86 S C 1.999 176.095 174.600 -0.841 0.000 1.032 86 S CA 1.088 58.678 58.200 -1.017 0.000 1.005 86 S CB -0.260 62.202 63.200 -1.231 0.000 0.867 86 S HN 0.315 nan 8.310 nan 0.000 0.449 87 L N 1.221 122.140 121.223 -0.508 0.000 2.042 87 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 87 L C 2.769 179.503 176.870 -0.227 0.000 1.076 87 L CA 1.668 56.314 54.840 -0.323 0.000 0.749 87 L CB -0.910 41.026 42.059 -0.206 0.000 0.893 87 L HN 0.515 nan 8.230 nan 0.000 0.432 88 T N -5.768 108.676 114.554 -0.184 0.000 3.057 88 T HA -0.025 4.325 4.350 -0.001 0.000 0.254 88 T C 1.053 175.695 174.700 -0.098 0.000 1.094 88 T CA 0.178 62.213 62.100 -0.108 0.000 1.088 88 T CB -0.279 68.560 68.868 -0.047 0.000 0.934 88 T HN 0.151 nan 8.240 nan 0.000 0.497 89 T N 2.302 116.763 114.554 -0.156 0.000 2.903 89 T HA 0.046 4.396 4.350 -0.001 0.000 0.314 89 T C 1.043 175.658 174.700 -0.141 0.000 1.078 89 T CA 0.039 62.077 62.100 -0.104 0.000 1.114 89 T CB 0.731 69.423 68.868 -0.295 0.000 0.987 89 T HN 0.597 nan 8.240 nan 0.000 0.548 90 E N 1.934 122.026 120.200 -0.181 0.000 2.452 90 E HA 0.110 4.459 4.350 -0.001 0.000 0.197 90 E C -0.379 175.958 176.600 -0.438 0.000 1.022 90 E CA 0.090 56.284 56.400 -0.342 0.000 0.890 90 E CB 0.131 29.541 29.700 -0.483 0.000 0.918 90 E HN 0.661 nan 8.360 nan 0.000 0.496 91 Y N -0.568 119.736 120.300 0.006 0.000 2.403 91 Y HA 0.202 4.752 4.550 -0.000 0.000 0.323 91 Y C 0.823 176.716 175.900 -0.013 0.000 1.226 91 Y CA -0.947 57.177 58.100 0.039 0.000 1.235 91 Y CB 0.483 39.059 38.460 0.193 0.000 1.248 91 Y HN -0.078 nan 8.280 nan 0.000 0.489 92 Y N 0.026 120.340 120.300 0.024 0.000 2.698 92 Y HA -0.609 3.941 4.550 -0.000 0.000 0.481 92 Y C 1.838 177.601 175.900 -0.228 0.000 1.043 92 Y CA 2.087 60.089 58.100 -0.162 0.000 3.048 92 Y CB -1.628 36.655 38.460 -0.295 0.000 1.026 92 Y HN 0.654 nan 8.280 nan 0.000 0.592 93 Y N 0.256 120.427 120.300 -0.215 0.000 2.265 93 Y HA -0.289 4.261 4.550 -0.001 0.000 0.280 93 Y C -0.634 175.090 175.900 -0.295 0.000 1.222 93 Y CA 2.193 60.124 58.100 -0.282 0.000 1.226 93 Y CB -1.827 36.483 38.460 -0.249 0.000 0.968 93 Y HN 0.338 nan 8.280 nan 0.000 0.540 94 P HA -0.053 nan 4.420 nan 0.000 0.224 94 P C 1.104 178.301 177.300 -0.171 0.000 1.157 94 P CA 1.156 64.171 63.100 -0.141 0.000 0.799 94 P CB 0.084 31.729 31.700 -0.092 0.000 0.809 95 L N -1.006 120.099 121.223 -0.196 0.000 2.599 95 L HA -0.008 4.332 4.340 -0.001 0.000 0.230 95 L C 2.204 178.957 176.870 -0.196 0.000 1.141 95 L CA 0.360 55.114 54.840 -0.143 0.000 0.877 95 L CB -0.552 41.415 42.059 -0.153 0.000 1.009 95 L HN -0.091 nan 8.230 nan 0.000 0.447 96 Q N 0.495 120.112 119.800 -0.304 0.000 2.173 96 Q HA -0.261 4.079 4.340 -0.001 0.000 0.208 96 Q C 2.031 177.905 176.000 -0.210 0.000 0.989 96 Q CA 1.645 57.258 55.803 -0.316 0.000 0.872 96 Q CB -0.258 28.287 28.738 -0.321 0.000 0.909 96 Q HN 0.390 nan 8.270 nan 0.000 0.420 97 N N -1.142 117.450 118.700 -0.179 0.000 2.244 97 N HA -0.090 4.650 4.740 -0.001 0.000 0.183 97 N C 1.241 176.721 175.510 -0.051 0.000 1.016 97 N CA 1.226 54.200 53.050 -0.127 0.000 0.866 97 N CB 0.029 38.439 38.487 -0.128 0.000 0.980 97 N HN 0.318 nan 8.380 nan 0.000 0.430 98 A N 0.826 123.643 122.820 -0.004 0.000 1.970 98 A HA 0.071 4.390 4.320 -0.001 0.000 0.216 98 A C 2.205 179.794 177.584 0.009 0.000 1.170 98 A CA 0.348 52.405 52.037 0.034 0.000 0.645 98 A CB -0.325 18.766 19.000 0.151 0.000 0.816 98 A HN 0.258 nan 8.150 nan 0.000 0.447 99 I N 0.182 120.790 120.570 0.063 0.000 2.493 99 I HA -0.201 3.969 4.170 -0.001 0.000 0.254 99 I C 1.967 178.121 176.117 0.061 0.000 1.160 99 I CA 0.656 62.010 61.300 0.090 0.000 1.445 99 I CB -0.338 37.612 38.000 -0.083 0.000 1.086 99 I HN 0.250 nan 8.210 nan 0.000 0.433 100 I N 0.975 121.536 120.570 -0.016 0.000 2.162 100 I HA -0.216 3.953 4.170 -0.001 0.000 0.238 100 I C 2.419 178.540 176.117 0.008 0.000 1.076 100 I CA 1.617 62.904 61.300 -0.023 0.000 1.353 100 I CB -1.256 36.715 38.000 -0.048 0.000 1.063 100 I HN 0.278 nan 8.210 nan 0.000 0.408 101 E N 0.115 120.316 120.200 0.002 0.000 2.160 101 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 101 E C 2.095 178.681 176.600 -0.024 0.000 0.991 101 E CA 1.291 57.694 56.400 0.005 0.000 0.810 101 E CB -0.213 29.514 29.700 0.046 0.000 0.742 101 E HN 0.432 nan 8.360 nan 0.000 0.466 102 F N -0.337 119.456 119.950 -0.263 0.000 2.149 102 F HA -0.153 4.374 4.527 -0.001 0.000 0.294 102 F C 2.136 177.852 175.800 -0.140 0.000 1.095 102 F CA 0.994 58.714 58.000 -0.467 0.000 1.276 102 F CB -0.170 38.349 39.000 -0.802 0.000 1.023 102 F HN -0.048 nan 8.300 nan 0.000 0.480 103 Y N 1.378 121.667 120.300 -0.020 0.000 2.114 103 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 103 Y C 2.874 178.663 175.900 -0.185 0.000 1.143 103 Y CA 2.359 60.421 58.100 -0.062 0.000 1.135 103 Y CB -0.996 37.454 38.460 -0.016 0.000 0.980 103 Y HN 0.177 nan 8.280 nan 0.000 0.499 104 T N -1.856 112.686 114.554 -0.020 0.000 3.118 104 T HA -0.223 4.126 4.350 -0.001 0.000 0.269 104 T C 1.378 176.000 174.700 -0.129 0.000 1.166 104 T CA 1.614 63.577 62.100 -0.229 0.000 1.073 104 T CB -0.428 68.341 68.868 -0.166 0.000 0.884 104 T HN 0.719 nan 8.240 nan 0.000 0.550 105 E N -0.893 119.186 120.200 -0.202 0.000 2.364 105 E HA 0.096 4.446 4.350 -0.001 0.000 0.203 105 E C 0.826 177.125 176.600 -0.503 0.000 0.888 105 E CA -0.240 55.942 56.400 -0.363 0.000 0.989 105 E CB 0.173 29.516 29.700 -0.594 0.000 0.985 105 E HN 0.610 nan 8.360 nan 0.000 0.499 106 Y N -0.282 119.827 120.300 -0.320 0.000 2.467 106 Y HA 0.109 4.659 4.550 -0.000 0.000 0.250 106 Y C 1.087 176.811 175.900 -0.292 0.000 1.155 106 Y CA -0.287 57.597 58.100 -0.360 0.000 1.249 106 Y CB 0.105 38.202 38.460 -0.604 0.000 1.146 106 Y HN 0.262 nan 8.280 nan 0.000 0.524 107 Y N -0.447 119.610 120.300 -0.404 0.000 2.421 107 Y HA -0.028 4.521 4.550 -0.001 0.000 0.292 107 Y C 1.933 177.708 175.900 -0.208 0.000 1.136 107 Y CA 0.445 58.269 58.100 -0.459 0.000 1.255 107 Y CB -0.559 37.607 38.460 -0.489 0.000 0.991 107 Y HN -0.145 nan 8.280 nan 0.000 0.552 108 K N 1.725 121.713 120.400 -0.686 0.000 1.984 108 K HA -0.068 4.252 4.320 -0.001 0.000 0.209 108 K C 0.965 177.387 176.600 -0.297 0.000 1.046 108 K CA 1.536 57.442 56.287 -0.636 0.000 0.934 108 K CB -1.014 31.214 32.500 -0.453 0.000 0.717 108 K HN 0.536 nan 8.250 nan 0.000 0.438 109 T N -1.049 113.405 114.554 -0.167 0.000 2.906 109 T HA -0.023 4.327 4.350 -0.001 0.000 0.320 109 T C 0.900 175.547 174.700 -0.089 0.000 1.088 109 T CA 0.232 62.283 62.100 -0.080 0.000 1.120 109 T CB 0.770 69.646 68.868 0.014 0.000 1.000 109 T HN 0.301 nan 8.240 nan 0.000 0.550 110 N N 0.252 118.914 118.700 -0.063 0.000 2.432 110 N HA 0.018 4.757 4.740 -0.001 0.000 0.174 110 N C 2.066 177.554 175.510 -0.037 0.000 1.037 110 N CA 1.010 54.030 53.050 -0.051 0.000 0.892 110 N CB -0.057 38.406 38.487 -0.040 0.000 1.049 110 N HN 0.636 nan 8.380 nan 0.000 0.442 111 S N 0.169 115.849 115.700 -0.033 0.000 2.351 111 S HA -0.059 4.410 4.470 -0.001 0.000 0.220 111 S C 1.730 176.309 174.600 -0.035 0.000 1.035 111 S CA 1.135 59.318 58.200 -0.027 0.000 1.031 111 S CB -0.347 62.838 63.200 -0.026 0.000 0.928 111 S HN 0.286 nan 8.310 nan 0.000 0.433 112 I N 2.046 122.578 120.570 -0.063 0.000 2.439 112 I HA -0.035 4.134 4.170 -0.001 0.000 0.251 112 I C 2.184 178.273 176.117 -0.046 0.000 1.139 112 I CA 1.078 62.330 61.300 -0.080 0.000 1.438 112 I CB -1.888 35.980 38.000 -0.220 0.000 1.085 112 I HN 0.374 nan 8.210 nan 0.000 0.427 113 N N 1.071 119.731 118.700 -0.068 0.000 2.381 113 N HA -0.161 4.578 4.740 -0.001 0.000 0.182 113 N C 1.718 177.227 175.510 -0.000 0.000 1.025 113 N CA 0.880 53.883 53.050 -0.078 0.000 0.888 113 N CB 0.151 38.577 38.487 -0.101 0.000 0.965 113 N HN 0.364 nan 8.380 nan 0.000 0.438 114 E N -0.007 120.196 120.200 0.005 0.000 2.046 114 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 114 E C 1.603 178.229 176.600 0.043 0.000 0.982 114 E CA 0.860 57.276 56.400 0.026 0.000 0.800 114 E CB 0.048 29.757 29.700 0.014 0.000 0.756 114 E HN 0.383 nan 8.360 nan 0.000 0.449 115 K N 0.195 120.619 120.400 0.039 0.000 2.148 115 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 115 K C 2.190 178.839 176.600 0.081 0.000 1.050 115 K CA 0.901 57.219 56.287 0.051 0.000 0.942 115 K CB -0.013 32.512 32.500 0.042 0.000 0.724 115 K HN 0.099 nan 8.250 nan 0.000 0.446 116 M N 1.210 120.875 119.600 0.107 0.000 2.084 116 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 116 M C 1.703 178.112 176.300 0.182 0.000 1.072 116 M CA 1.851 57.257 55.300 0.178 0.000 1.107 116 M CB -1.379 31.337 32.600 0.193 0.000 1.299 116 M HN 0.235 nan 8.290 nan 0.000 0.413 117 N N -0.026 118.776 118.700 0.170 0.000 2.137 117 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 117 N C 1.754 177.334 175.510 0.116 0.000 1.017 117 N CA 1.224 54.367 53.050 0.154 0.000 0.859 117 N CB -0.199 38.363 38.487 0.125 0.000 1.002 117 N HN 0.354 nan 8.380 nan 0.000 0.428 118 K N 1.473 121.929 120.400 0.093 0.000 1.987 118 K HA -0.165 4.155 4.320 -0.001 0.000 0.216 118 K C 1.968 178.616 176.600 0.080 0.000 1.051 118 K CA 1.348 57.679 56.287 0.074 0.000 0.942 118 K CB -0.164 32.371 32.500 0.057 0.000 0.722 118 K HN 0.132 nan 8.250 nan 0.000 0.444 119 L N 0.670 121.943 121.223 0.083 0.000 2.046 119 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 119 L C 2.408 179.348 176.870 0.116 0.000 1.077 119 L CA 0.998 55.888 54.840 0.083 0.000 0.747 119 L CB -0.728 41.376 42.059 0.075 0.000 0.896 119 L HN 0.243 nan 8.230 nan 0.000 0.432 120 E N 0.764 121.041 120.200 0.128 0.000 2.284 120 E HA -0.213 4.137 4.350 -0.001 0.000 0.200 120 E C 1.850 178.584 176.600 0.222 0.000 1.008 120 E CA 0.995 57.494 56.400 0.166 0.000 0.829 120 E CB -0.293 29.497 29.700 0.149 0.000 0.744 120 E HN 0.567 nan 8.360 nan 0.000 0.491 121 N N 0.221 119.012 118.700 0.152 0.000 2.290 121 N HA -0.055 4.685 4.740 -0.001 0.000 0.179 121 N C 1.640 177.227 175.510 0.128 0.000 1.016 121 N CA 0.564 53.688 53.050 0.125 0.000 0.871 121 N CB -0.039 38.496 38.487 0.079 0.000 0.987 121 N HN 0.216 nan 8.380 nan 0.000 0.431 122 K N 0.373 120.845 120.400 0.119 0.000 2.057 122 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 122 K C 1.935 178.612 176.600 0.130 0.000 1.050 122 K CA 0.791 57.133 56.287 0.092 0.000 0.935 122 K CB -0.341 32.194 32.500 0.059 0.000 0.715 122 K HN 0.127 nan 8.250 nan 0.000 0.439 123 Y N 2.370 122.674 120.300 0.008 0.000 2.040 123 Y HA -0.303 4.246 4.550 -0.001 0.000 0.275 123 Y C 1.905 177.902 175.900 0.162 0.000 1.171 123 Y CA 1.614 59.727 58.100 0.022 0.000 1.123 123 Y CB -0.278 38.215 38.460 0.055 0.000 0.963 123 Y HN -0.075 nan 8.280 nan 0.000 0.493 124 I N 0.297 120.961 120.570 0.156 0.000 2.439 124 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 124 I C 2.184 178.416 176.117 0.192 0.000 1.139 124 I CA 1.660 63.045 61.300 0.142 0.000 1.438 124 I CB -1.626 36.459 38.000 0.141 0.000 1.085 124 I HN 0.297 nan 8.210 nan 0.000 0.427 125 D N 1.893 122.373 120.400 0.133 0.000 2.204 125 D HA -0.276 4.363 4.640 -0.001 0.000 0.189 125 D C 2.167 178.511 176.300 0.073 0.000 1.006 125 D CA 2.431 56.505 54.000 0.123 0.000 0.855 125 D CB 0.029 40.875 40.800 0.077 0.000 0.946 125 D HN 0.285 nan 8.370 nan 0.000 0.448 126 A N -1.147 121.610 122.820 -0.105 0.000 1.927 126 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 126 A C 2.327 179.662 177.584 -0.415 0.000 1.185 126 A CA 2.008 53.824 52.037 -0.368 0.000 0.639 126 A CB -1.253 17.185 19.000 -0.938 0.000 0.820 126 A HN 0.511 nan 8.150 nan 0.000 0.451 127 Y N -1.646 118.544 120.300 -0.183 0.000 2.153 127 Y HA -0.120 4.430 4.550 -0.001 0.000 0.289 127 Y C 2.502 178.488 175.900 0.144 0.000 1.127 127 Y CA 1.633 59.699 58.100 -0.057 0.000 1.131 127 Y CB -0.975 37.606 38.460 0.201 0.000 0.995 127 Y HN 0.578 nan 8.280 nan 0.000 0.505 128 H N -0.003 119.269 119.070 0.336 0.000 2.321 128 H HA -0.192 4.364 4.556 -0.001 0.000 0.295 128 H C 2.117 177.583 175.328 0.230 0.000 1.102 128 H CA 2.286 58.520 56.048 0.309 0.000 1.266 128 H CB -0.529 29.350 29.762 0.195 0.000 1.363 128 H HN 0.093 nan 8.280 nan 0.000 0.492 129 V N 0.661 120.634 119.914 0.098 0.000 2.255 129 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 129 V C 2.710 178.818 176.094 0.023 0.000 1.051 129 V CA 2.104 64.413 62.300 0.015 0.000 1.018 129 V CB -0.626 31.219 31.823 0.037 0.000 0.641 129 V HN 0.454 nan 8.190 nan 0.000 0.445 130 I N -0.801 119.771 120.570 0.002 0.000 2.163 130 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 130 I C 2.337 178.576 176.117 0.202 0.000 1.085 130 I CA 1.936 63.245 61.300 0.016 0.000 1.347 130 I CB -0.468 37.445 38.000 -0.146 0.000 1.044 130 I HN 0.241 nan 8.210 nan 0.000 0.408 131 F N 0.830 120.983 119.950 0.338 0.000 2.234 131 F HA -0.091 4.435 4.527 -0.001 0.000 0.296 131 F C 2.502 178.574 175.800 0.453 0.000 1.089 131 F CA 1.073 59.335 58.000 0.437 0.000 1.343 131 F CB -0.674 38.332 39.000 0.010 0.000 1.040 131 F HN -0.074 nan 8.300 nan 0.000 0.498 132 K N 0.683 121.241 120.400 0.264 0.000 1.965 132 K HA -0.189 4.130 4.320 -0.001 0.000 0.214 132 K C 2.018 178.674 176.600 0.093 0.000 1.046 132 K CA 1.795 58.127 56.287 0.074 0.000 0.944 132 K CB -0.191 32.211 32.500 -0.164 0.000 0.726 132 K HN 0.028 nan 8.250 nan 0.000 0.441 133 E N -0.159 120.071 120.200 0.051 0.000 2.171 133 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 133 E C 1.970 178.528 176.600 -0.070 0.000 0.997 133 E CA 1.330 57.727 56.400 -0.005 0.000 0.810 133 E CB -0.386 29.308 29.700 -0.009 0.000 0.738 133 E HN 0.627 nan 8.360 nan 0.000 0.467 134 G N 1.609 110.387 108.800 -0.037 0.000 2.402 134 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 134 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 134 G C 1.550 176.102 174.900 -0.580 0.000 1.162 134 G CA 0.465 45.227 45.100 -0.564 0.000 0.777 134 G HN 0.175 nan 8.290 nan 0.000 0.539 135 N N 0.769 119.411 118.700 -0.096 0.000 2.058 135 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 135 N C 2.075 177.543 175.510 -0.070 0.000 1.037 135 N CA 0.584 53.630 53.050 -0.008 0.000 0.848 135 N CB -0.502 38.075 38.487 0.150 0.000 1.021 135 N HN 0.226 nan 8.380 nan 0.000 0.422 136 L N 0.771 121.966 121.223 -0.046 0.000 2.814 136 L HA -0.086 4.254 4.340 -0.001 0.000 0.248 136 L C 0.124 176.942 176.870 -0.088 0.000 1.169 136 L CA 0.588 55.399 54.840 -0.050 0.000 0.872 136 L CB -0.450 41.589 42.059 -0.033 0.000 1.029 136 L HN 0.102 nan 8.230 nan 0.000 0.452 137 N N -0.676 117.935 118.700 -0.148 0.000 2.307 137 N HA 0.163 4.903 4.740 -0.001 0.000 0.248 137 N C 0.876 176.272 175.510 -0.190 0.000 1.322 137 N CA 0.419 53.368 53.050 -0.167 0.000 0.861 137 N CB 1.112 39.475 38.487 -0.206 0.000 1.303 137 N HN 0.101 nan 8.380 nan 0.000 0.498 138 G N 0.806 109.512 108.800 -0.156 0.000 2.402 138 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.300 138 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.300 138 G C 0.813 175.606 174.900 -0.179 0.000 0.987 138 G CA 0.913 45.938 45.100 -0.126 0.000 0.881 138 G HN 0.500 nan 8.290 nan 0.000 0.512 139 E N -2.032 117.948 120.200 -0.366 0.000 2.250 139 E HA 0.191 4.541 4.350 -0.001 0.000 0.192 139 E C 0.769 177.229 176.600 -0.233 0.000 0.986 139 E CA 1.069 57.191 56.400 -0.463 0.000 0.849 139 E CB 0.223 29.340 29.700 -0.972 0.000 0.797 139 E HN 0.860 nan 8.360 nan 0.000 0.482 140 W N -1.728 119.577 121.300 0.008 0.000 3.161 140 W HA 0.420 5.080 4.660 -0.001 0.000 0.314 140 W C -1.120 175.393 176.519 -0.009 0.000 1.245 140 W CA -1.067 56.274 57.345 -0.006 0.000 1.191 140 W CB 0.457 29.913 29.460 -0.006 0.000 1.392 140 W HN -0.421 nan 8.180 nan 0.000 0.568 141 S N 2.017 117.884 115.700 0.278 0.000 2.505 141 S HA 0.557 5.026 4.470 -0.001 0.000 0.280 141 S C -0.820 173.845 174.600 0.109 0.000 1.197 141 S CA -0.474 57.826 58.200 0.167 0.000 1.138 141 S CB -0.614 62.634 63.200 0.079 0.000 1.010 141 S HN 0.400 nan 8.310 nan 0.000 0.480 142 I N 4.936 125.586 120.570 0.132 0.000 2.297 142 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 142 I C 1.307 177.419 176.117 -0.008 0.000 1.033 142 I CA -0.356 60.926 61.300 -0.030 0.000 1.253 142 I CB 0.975 38.884 38.000 -0.153 0.000 1.396 142 I HN 0.639 nan 8.210 nan 0.000 0.476 143 N N 3.532 122.211 118.700 -0.035 0.000 2.022 143 N HA -0.161 4.579 4.740 -0.001 0.000 0.195 143 N C 0.341 175.846 175.510 -0.009 0.000 1.063 143 N CA 1.075 54.116 53.050 -0.015 0.000 0.851 143 N CB 0.119 38.590 38.487 -0.026 0.000 1.050 143 N HN 0.546 nan 8.380 nan 0.000 0.425 144 D N 0.365 120.744 120.400 -0.036 0.000 2.428 144 D HA 0.155 4.794 4.640 -0.001 0.000 0.221 144 D C 0.638 176.917 176.300 -0.035 0.000 1.123 144 D CA -0.185 53.806 54.000 -0.016 0.000 0.869 144 D CB 1.377 42.164 40.800 -0.022 0.000 1.032 144 D HN -0.112 nan 8.370 nan 0.000 0.506 145 V N 4.045 123.982 119.914 0.038 0.000 2.323 145 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 145 V C 1.815 178.002 176.094 0.156 0.000 1.041 145 V CA 1.280 63.625 62.300 0.075 0.000 1.025 145 V CB -0.543 31.400 31.823 0.201 0.000 0.656 145 V HN 0.505 nan 8.190 nan 0.000 0.451 146 N N 0.585 119.390 118.700 0.175 0.000 2.348 146 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 146 N C 1.595 177.124 175.510 0.032 0.000 1.019 146 N CA 1.420 54.513 53.050 0.072 0.000 0.880 146 N CB -0.277 38.207 38.487 -0.005 0.000 0.965 146 N HN 0.543 nan 8.380 nan 0.000 0.437 147 A N -0.410 122.412 122.820 0.003 0.000 1.924 147 A HA 0.106 4.425 4.320 -0.001 0.000 0.211 147 A C 2.171 179.724 177.584 -0.053 0.000 1.198 147 A CA 0.463 52.487 52.037 -0.022 0.000 0.657 147 A CB -0.285 18.696 19.000 -0.032 0.000 0.852 147 A HN 0.086 nan 8.150 nan 0.000 0.454 148 V N 0.167 120.003 119.914 -0.131 0.000 2.548 148 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 148 V C 2.643 178.628 176.094 -0.182 0.000 1.055 148 V CA 2.082 64.246 62.300 -0.227 0.000 1.065 148 V CB -0.542 30.942 31.823 -0.565 0.000 0.681 148 V HN 0.511 nan 8.190 nan 0.000 0.462 149 S N -0.418 115.249 115.700 -0.055 0.000 2.399 149 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 149 S C 2.002 176.600 174.600 -0.003 0.000 1.022 149 S CA 1.425 59.745 58.200 0.201 0.000 0.983 149 S CB -0.190 63.234 63.200 0.373 0.000 0.803 149 S HN 0.583 nan 8.310 nan 0.000 0.480 150 K N 0.628 121.019 120.400 -0.014 0.000 2.116 150 K HA 0.168 4.487 4.320 -0.001 0.000 0.203 150 K C 1.901 178.458 176.600 -0.073 0.000 1.052 150 K CA 0.802 57.070 56.287 -0.032 0.000 0.952 150 K CB -0.180 32.330 32.500 0.016 0.000 0.729 150 K HN 0.324 nan 8.250 nan 0.000 0.446 151 I N 0.900 121.439 120.570 -0.051 0.000 2.394 151 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 151 I C 2.376 178.423 176.117 -0.116 0.000 1.136 151 I CA 0.823 62.109 61.300 -0.023 0.000 1.425 151 I CB -0.290 37.750 38.000 0.068 0.000 1.079 151 I HN 0.132 nan 8.210 nan 0.000 0.425 152 A N 0.891 123.564 122.820 -0.245 0.000 1.843 152 A HA 0.008 4.328 4.320 -0.001 0.000 0.213 152 A C 2.604 179.820 177.584 -0.614 0.000 1.202 152 A CA 1.296 53.049 52.037 -0.472 0.000 0.607 152 A CB -0.914 17.883 19.000 -0.337 0.000 0.847 152 A HN 0.346 nan 8.150 nan 0.000 0.445 153 A N 0.529 122.778 122.820 -0.951 0.000 1.927 153 A HA -0.300 4.019 4.320 -0.001 0.000 0.220 153 A C 1.863 179.306 177.584 -0.234 0.000 1.185 153 A CA 2.169 53.767 52.037 -0.732 0.000 0.639 153 A CB -1.026 17.550 19.000 -0.708 0.000 0.820 153 A HN 0.749 nan 8.150 nan 0.000 0.451 154 N N -0.499 118.119 118.700 -0.136 0.000 2.250 154 N HA 0.104 4.844 4.740 -0.001 0.000 0.181 154 N C 1.931 177.422 175.510 -0.032 0.000 1.017 154 N CA 0.798 53.862 53.050 0.023 0.000 0.866 154 N CB -0.211 38.303 38.487 0.045 0.000 0.985 154 N HN 0.493 nan 8.380 nan 0.000 0.429 155 A N 0.784 123.521 122.820 -0.138 0.000 1.930 155 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 155 A C 2.324 179.666 177.584 -0.403 0.000 1.175 155 A CA 1.025 52.924 52.037 -0.231 0.000 0.627 155 A CB -0.608 18.260 19.000 -0.221 0.000 0.815 155 A HN 0.066 nan 8.150 nan 0.000 0.443 156 V N 0.890 120.578 119.914 -0.377 0.000 2.244 156 V HA -0.225 3.895 4.120 -0.001 0.000 0.244 156 V C 2.461 178.497 176.094 -0.097 0.000 1.042 156 V CA 2.092 64.198 62.300 -0.324 0.000 1.006 156 V CB -1.055 30.695 31.823 -0.122 0.000 0.641 156 V HN 0.672 nan 8.190 nan 0.000 0.446 157 N N 1.146 119.911 118.700 0.107 0.000 2.258 157 N HA -0.157 4.582 4.740 -0.001 0.000 0.187 157 N C 1.750 177.309 175.510 0.083 0.000 1.012 157 N CA 1.754 54.946 53.050 0.236 0.000 0.870 157 N CB -0.512 38.184 38.487 0.349 0.000 0.977 157 N HN 0.486 nan 8.380 nan 0.000 0.434 158 G N 0.211 109.060 108.800 0.081 0.000 2.408 158 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 158 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 158 G C 1.671 176.688 174.900 0.195 0.000 1.150 158 G CA 0.559 45.806 45.100 0.245 0.000 0.776 158 G HN 0.395 nan 8.290 nan 0.000 0.542 159 I N 0.323 120.874 120.570 -0.032 0.000 2.500 159 I HA -0.063 4.106 4.170 -0.001 0.000 0.252 159 I C 2.596 178.682 176.117 -0.051 0.000 1.142 159 I CA 0.163 61.425 61.300 -0.063 0.000 1.451 159 I CB -0.042 37.832 38.000 -0.209 0.000 1.093 159 I HN 0.002 nan 8.210 nan 0.000 0.430 160 V N 0.800 120.662 119.914 -0.087 0.000 2.323 160 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 160 V C 2.574 178.628 176.094 -0.067 0.000 1.041 160 V CA 2.481 64.715 62.300 -0.109 0.000 1.025 160 V CB -0.744 30.962 31.823 -0.196 0.000 0.656 160 V HN 0.615 nan 8.190 nan 0.000 0.451 161 T N -3.341 111.126 114.554 -0.144 0.000 3.081 161 T HA 0.086 4.436 4.350 -0.001 0.000 0.250 161 T C 1.174 175.624 174.700 -0.418 0.000 1.100 161 T CA 0.442 62.358 62.100 -0.306 0.000 1.038 161 T CB -0.312 68.281 68.868 -0.458 0.000 0.962 161 T HN 0.367 nan 8.240 nan 0.000 0.516 162 F N 2.280 122.227 119.950 -0.005 0.000 2.695 162 F HA 0.266 4.793 4.527 -0.001 0.000 0.303 162 F C 1.604 177.411 175.800 0.010 0.000 1.091 162 F CA -0.162 57.836 58.000 -0.003 0.000 1.300 162 F CB 0.754 39.741 39.000 -0.021 0.000 1.071 162 F HN 0.298 nan 8.300 nan 0.000 0.578 163 T N -4.775 109.858 114.554 0.132 0.000 3.355 163 T HA 0.108 4.458 4.350 -0.001 0.000 0.276 163 T C 0.475 175.209 174.700 0.058 0.000 1.003 163 T CA -0.215 61.935 62.100 0.083 0.000 0.943 163 T CB -0.871 68.023 68.868 0.043 0.000 1.158 163 T HN 0.148 nan 8.240 nan 0.000 0.513 164 H N 1.743 120.795 119.070 -0.029 0.000 2.572 164 H HA 0.132 4.687 4.556 -0.001 0.000 0.278 164 H C 1.785 177.095 175.328 -0.031 0.000 1.050 164 H CA 0.795 56.814 56.048 -0.049 0.000 1.168 164 H CB 0.411 30.133 29.762 -0.068 0.000 1.316 164 H HN 0.692 nan 8.280 nan 0.000 0.610 165 E N -0.841 119.333 120.200 -0.044 0.000 2.476 165 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 165 E C 0.620 177.179 176.600 -0.069 0.000 0.966 165 E CA -0.202 56.164 56.400 -0.056 0.000 1.114 165 E CB -0.434 29.265 29.700 -0.001 0.000 1.151 165 E HN 0.516 nan 8.360 nan 0.000 0.487 166 Q N 2.142 121.918 119.800 -0.040 0.000 2.730 166 Q HA -0.080 4.260 4.340 -0.001 0.000 0.255 166 Q C 0.124 176.091 176.000 -0.056 0.000 1.155 166 Q CA 0.216 55.997 55.803 -0.036 0.000 1.035 166 Q CB -0.189 28.538 28.738 -0.018 0.000 1.335 166 Q HN 0.269 nan 8.270 nan 0.000 0.556 167 N N -0.100 118.575 118.700 -0.041 0.000 2.440 167 N HA -0.075 4.665 4.740 -0.001 0.000 0.265 167 N C 0.956 176.438 175.510 -0.047 0.000 1.239 167 N CA -0.331 52.694 53.050 -0.043 0.000 0.909 167 N CB 0.286 38.757 38.487 -0.026 0.000 1.066 167 N HN 0.589 nan 8.380 nan 0.000 0.474 168 I N 4.389 124.922 120.570 -0.061 0.000 2.462 168 I HA -0.327 3.842 4.170 -0.001 0.000 0.259 168 I C 1.465 177.558 176.117 -0.040 0.000 1.156 168 I CA 1.454 62.717 61.300 -0.062 0.000 1.417 168 I CB -0.307 37.654 38.000 -0.066 0.000 1.088 168 I HN 0.678 nan 8.210 nan 0.000 0.442 169 N N -0.098 118.586 118.700 -0.027 0.000 2.333 169 N HA -0.094 4.645 4.740 -0.001 0.000 0.178 169 N C 1.743 177.250 175.510 -0.005 0.000 1.018 169 N CA 0.681 53.723 53.050 -0.012 0.000 0.882 169 N CB -0.080 38.402 38.487 -0.007 0.000 0.984 169 N HN 0.392 nan 8.380 nan 0.000 0.434 170 E N 1.470 121.665 120.200 -0.009 0.000 2.046 170 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 170 E C 1.976 178.576 176.600 0.000 0.000 0.982 170 E CA 0.655 57.055 56.400 0.000 0.000 0.800 170 E CB -0.010 29.688 29.700 -0.003 0.000 0.756 170 E HN 0.246 nan 8.360 nan 0.000 0.449 171 R N 0.371 120.861 120.500 -0.017 0.000 2.096 171 R HA -0.091 4.249 4.340 -0.001 0.000 0.240 171 R C 2.542 178.833 176.300 -0.016 0.000 1.139 171 R CA 1.482 57.567 56.100 -0.025 0.000 0.952 171 R CB -0.414 29.855 30.300 -0.052 0.000 0.854 171 R HN 0.195 nan 8.270 nan 0.000 0.436 172 I N 0.621 121.182 120.570 -0.014 0.000 2.454 172 I HA -0.279 3.891 4.170 -0.001 0.000 0.254 172 I C 2.509 178.649 176.117 0.039 0.000 1.156 172 I CA 1.163 62.465 61.300 0.003 0.000 1.433 172 I CB -0.227 37.775 38.000 0.003 0.000 1.082 172 I HN 0.219 nan 8.210 nan 0.000 0.432 173 K N 1.489 121.911 120.400 0.038 0.000 2.044 173 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 173 K C 2.211 178.857 176.600 0.077 0.000 1.049 173 K CA 1.033 57.355 56.287 0.058 0.000 0.945 173 K CB 0.020 32.546 32.500 0.043 0.000 0.724 173 K HN 0.208 nan 8.250 nan 0.000 0.440 174 L N 0.713 121.973 121.223 0.061 0.000 2.012 174 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 174 L C 2.760 179.698 176.870 0.113 0.000 1.073 174 L CA 1.195 56.081 54.840 0.078 0.000 0.748 174 L CB -0.397 41.692 42.059 0.050 0.000 0.891 174 L HN 0.322 nan 8.230 nan 0.000 0.431 175 M N 0.384 120.031 119.600 0.078 0.000 2.144 175 M HA -0.260 4.220 4.480 -0.001 0.000 0.260 175 M C 1.696 178.103 176.300 0.177 0.000 1.067 175 M CA 1.983 57.334 55.300 0.087 0.000 1.095 175 M CB -0.716 31.886 32.600 0.003 0.000 1.365 175 M HN 0.194 nan 8.290 nan 0.000 0.406 176 N N -1.016 117.792 118.700 0.180 0.000 2.396 176 N HA -0.127 4.613 4.740 -0.001 0.000 0.180 176 N C 1.566 177.237 175.510 0.268 0.000 1.028 176 N CA 0.360 53.574 53.050 0.273 0.000 0.893 176 N CB -0.010 38.644 38.487 0.278 0.000 0.967 176 N HN 0.167 nan 8.380 nan 0.000 0.440 177 K N 1.191 121.716 120.400 0.208 0.000 2.001 177 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 177 K C 1.685 178.381 176.600 0.160 0.000 1.048 177 K CA 0.940 57.332 56.287 0.176 0.000 0.932 177 K CB -0.679 31.909 32.500 0.146 0.000 0.715 177 K HN 0.098 nan 8.250 nan 0.000 0.437 178 F N 1.951 121.944 119.950 0.073 0.000 2.008 178 F HA -0.329 4.198 4.527 -0.001 0.000 0.297 178 F C 2.249 178.110 175.800 0.101 0.000 1.156 178 F CA 2.505 60.550 58.000 0.075 0.000 1.191 178 F CB -0.945 38.070 39.000 0.025 0.000 0.955 178 F HN 0.032 nan 8.300 nan 0.000 0.497 179 S N -0.016 115.713 115.700 0.048 0.000 2.414 179 S HA -0.441 4.029 4.470 -0.001 0.000 0.241 179 S C 1.937 176.372 174.600 -0.275 0.000 1.079 179 S CA 1.924 60.045 58.200 -0.132 0.000 1.087 179 S CB -0.805 62.125 63.200 -0.450 0.000 0.927 179 S HN 0.688 nan 8.310 nan 0.000 0.456 180 Q N 0.528 120.233 119.800 -0.160 0.000 1.941 180 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 180 Q C 2.181 178.175 176.000 -0.009 0.000 0.982 180 Q CA 1.671 57.499 55.803 0.042 0.000 0.839 180 Q CB -0.305 28.561 28.738 0.213 0.000 0.904 180 Q HN 0.568 nan 8.270 nan 0.000 0.427 181 I N 0.437 120.988 120.570 -0.031 0.000 2.091 181 I HA -0.343 3.826 4.170 -0.001 0.000 0.240 181 I C 2.344 178.385 176.117 -0.127 0.000 1.046 181 I CA 1.670 62.933 61.300 -0.062 0.000 1.306 181 I CB -0.659 37.308 38.000 -0.055 0.000 1.018 181 I HN 0.293 nan 8.210 nan 0.000 0.404 182 F N 1.648 121.347 119.950 -0.418 0.000 2.043 182 F HA -0.265 4.261 4.527 -0.001 0.000 0.297 182 F C 2.360 177.979 175.800 -0.301 0.000 1.118 182 F CA 1.889 59.630 58.000 -0.432 0.000 1.202 182 F CB -0.484 38.130 39.000 -0.643 0.000 0.965 182 F HN -0.113 nan 8.300 nan 0.000 0.482 183 L N -0.071 121.052 121.223 -0.168 0.000 2.042 183 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 183 L C 2.159 178.937 176.870 -0.154 0.000 1.076 183 L CA 1.650 56.360 54.840 -0.216 0.000 0.749 183 L CB -0.922 41.121 42.059 -0.026 0.000 0.893 183 L HN 0.262 nan 8.230 nan 0.000 0.432 184 N N 0.452 119.101 118.700 -0.085 0.000 2.609 184 N HA -0.089 4.651 4.740 -0.001 0.000 0.190 184 N C 1.362 176.802 175.510 -0.116 0.000 1.157 184 N CA 0.954 53.974 53.050 -0.051 0.000 0.918 184 N CB 0.332 38.817 38.487 -0.004 0.000 0.978 184 N HN 0.365 nan 8.380 nan 0.000 0.448 185 G N -0.460 108.201 108.800 -0.231 0.000 2.850 185 G HA2 0.123 4.083 3.960 -0.001 0.000 0.211 185 G HA3 0.123 4.083 3.960 -0.001 0.000 0.211 185 G C 1.579 176.291 174.900 -0.314 0.000 1.124 185 G CA -0.206 44.737 45.100 -0.263 0.000 0.769 185 G HN 0.148 nan 8.290 nan 0.000 0.535 186 L N 0.543 121.543 121.223 -0.372 0.000 1.971 186 L HA 0.142 4.481 4.340 -0.001 0.000 0.208 186 L C 1.655 178.426 176.870 -0.166 0.000 1.083 186 L CA 0.740 55.364 54.840 -0.360 0.000 0.753 186 L CB -0.553 41.217 42.059 -0.482 0.000 0.893 186 L HN 0.077 nan 8.230 nan 0.000 0.436 187 S N 0.000 115.670 115.700 -0.050 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.209 58.200 0.015 0.000 1.107 187 S CB 0.000 63.268 63.200 0.113 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517