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 3pch_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.439 122.010 120.570 0.001 0.000 2.416 2 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 2 I C 0.243 176.361 176.117 0.001 0.000 1.051 2 I CA -0.003 61.297 61.300 0.001 0.000 1.375 2 I CB 0.491 38.492 38.000 0.001 0.000 1.407 2 I HN 0.278 nan 8.210 nan 0.000 0.516 3 E N 5.792 125.992 120.200 0.000 0.000 2.187 3 E HA 0.452 4.801 4.350 -0.001 0.000 0.268 3 E C -0.595 176.005 176.600 -0.000 0.000 0.896 3 E CA -0.923 55.477 56.400 -0.000 0.000 0.766 3 E CB 2.787 32.487 29.700 -0.001 0.000 1.142 3 E HN 0.204 nan 8.360 nan 0.000 0.408 4 L N 1.277 122.500 121.223 -0.000 0.000 2.569 4 L HA 0.391 4.731 4.340 -0.001 0.000 0.247 4 L C 0.514 177.384 176.870 -0.001 0.000 1.135 4 L CA -0.685 54.155 54.840 -0.000 0.000 0.812 4 L CB 0.069 42.128 42.059 0.000 0.000 1.431 4 L HN 0.448 nan 8.230 nan 0.000 0.499 5 L N 1.884 123.107 121.223 -0.001 0.000 2.426 5 L HA 0.208 4.548 4.340 -0.001 0.000 0.271 5 L C -1.814 175.055 176.870 -0.001 0.000 1.169 5 L CA -1.610 53.229 54.840 -0.001 0.000 0.836 5 L CB 0.023 42.081 42.059 -0.002 0.000 1.112 5 L HN 0.478 nan 8.230 nan 0.000 0.465 6 P HA 0.114 nan 4.420 nan 0.000 0.276 6 P C -0.542 176.757 177.300 -0.001 0.000 1.230 6 P CA -0.474 62.625 63.100 -0.002 0.000 0.776 6 P CB 0.668 32.367 31.700 -0.003 0.000 0.888 7 E N 1.346 121.546 120.200 0.000 0.000 2.418 7 E HA 0.064 4.413 4.350 -0.001 0.000 0.261 7 E C -0.454 176.148 176.600 0.004 0.000 1.070 7 E CA -0.202 56.200 56.400 0.003 0.000 0.931 7 E CB 0.405 30.108 29.700 0.005 0.000 0.954 7 E HN 0.353 nan 8.360 nan 0.000 0.439 8 T N 5.577 120.134 114.554 0.006 0.000 2.888 8 T HA 0.138 4.488 4.350 -0.001 0.000 0.301 8 T C -2.202 172.505 174.700 0.011 0.000 1.001 8 T CA -1.014 61.090 62.100 0.006 0.000 1.147 8 T CB 0.495 69.367 68.868 0.007 0.000 0.931 8 T HN 0.388 nan 8.240 nan 0.000 0.541 9 P HA 0.180 nan 4.420 nan 0.000 0.268 9 P C -0.114 177.196 177.300 0.017 0.000 1.204 9 P CA -0.330 62.774 63.100 0.006 0.000 0.768 9 P CB 0.489 32.189 31.700 -0.000 0.000 0.842 10 S N 2.366 118.080 115.700 0.022 0.000 2.585 10 S HA 0.180 4.649 4.470 -0.001 0.000 0.273 10 S C -0.388 174.230 174.600 0.030 0.000 1.339 10 S CA -0.306 57.922 58.200 0.047 0.000 1.028 10 S CB -0.099 63.130 63.200 0.048 0.000 0.906 10 S HN 0.316 nan 8.310 nan 0.000 0.528 11 Q N 1.459 121.285 119.800 0.043 0.000 2.421 11 Q HA 0.264 4.603 4.340 -0.001 0.000 0.280 11 Q C -0.420 175.605 176.000 0.042 0.000 1.085 11 Q CA -0.607 55.211 55.803 0.025 0.000 0.807 11 Q CB 1.682 30.426 28.738 0.011 0.000 1.405 11 Q HN 0.782 nan 8.270 nan 0.000 0.419 12 T N 0.190 114.758 114.554 0.024 0.000 2.937 12 T HA 0.139 4.488 4.350 -0.001 0.000 0.316 12 T C 1.264 175.979 174.700 0.025 0.000 1.079 12 T CA 0.773 62.892 62.100 0.031 0.000 1.131 12 T CB 0.528 69.395 68.868 -0.003 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.549 13 A N 3.783 126.634 122.820 0.051 0.000 1.933 13 A HA 0.433 4.752 4.320 -0.001 0.000 0.218 13 A C 1.481 179.020 177.584 -0.075 0.000 1.175 13 A CA 1.226 53.254 52.037 -0.015 0.000 0.628 13 A CB -1.425 17.581 19.000 0.010 0.000 0.814 13 A HN 2.059 nan 8.150 nan 0.000 0.444 14 G N -2.045 106.709 108.800 -0.077 0.000 2.746 14 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.685 14 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.685 14 G C -1.389 173.367 174.900 -0.241 0.000 1.350 14 G CA -0.182 44.828 45.100 -0.150 0.000 0.837 14 G HN 0.209 nan 8.290 nan 0.000 0.564 15 P HA -0.014 nan 4.420 nan 0.000 0.223 15 P C 0.702 177.674 177.300 -0.546 0.000 1.151 15 P CA 1.436 64.210 63.100 -0.545 0.000 0.787 15 P CB -0.013 31.227 31.700 -0.768 0.000 0.788 16 Y N -1.149 119.097 120.300 -0.091 0.000 2.532 16 Y HA 0.157 4.706 4.550 -0.001 0.000 0.283 16 Y C 2.244 178.059 175.900 -0.142 0.000 1.181 16 Y CA -1.056 56.995 58.100 -0.081 0.000 1.256 16 Y CB -1.303 37.126 38.460 -0.052 0.000 1.112 16 Y HN -0.225 nan 8.280 nan 0.000 0.521 17 V N 0.328 120.125 119.914 -0.195 0.000 2.370 17 V HA -0.385 3.735 4.120 -0.001 0.000 0.252 17 V C 1.873 177.798 176.094 -0.282 0.000 1.068 17 V CA 2.453 64.567 62.300 -0.311 0.000 1.061 17 V CB -0.282 31.280 31.823 -0.435 0.000 0.656 17 V HN 0.584 nan 8.190 nan 0.000 0.455 18 H N 0.266 119.368 119.070 0.054 0.000 2.426 18 H HA -0.156 4.400 4.556 -0.001 0.000 0.298 18 H C 2.293 177.636 175.328 0.026 0.000 1.107 18 H CA 2.141 58.239 56.048 0.084 0.000 1.298 18 H CB -0.359 29.538 29.762 0.225 0.000 1.377 18 H HN 0.658 nan 8.280 nan 0.000 0.519 19 I N -0.912 119.729 120.570 0.119 0.000 2.286 19 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 19 I C 2.243 178.359 176.117 -0.001 0.000 1.115 19 I CA 2.011 63.345 61.300 0.057 0.000 1.392 19 I CB -0.425 37.604 38.000 0.048 0.000 1.065 19 I HN 0.236 nan 8.210 nan 0.000 0.418 20 G N 1.420 110.191 108.800 -0.048 0.000 2.510 20 G HA2 0.174 4.133 3.960 -0.001 0.000 0.212 20 G HA3 0.174 4.133 3.960 -0.001 0.000 0.212 20 G C 1.479 176.321 174.900 -0.095 0.000 1.151 20 G CA 0.233 45.283 45.100 -0.083 0.000 0.817 20 G HN 0.445 nan 8.290 nan 0.000 0.534 21 L N -0.421 120.719 121.223 -0.138 0.000 2.966 21 L HA 0.552 4.892 4.340 -0.001 0.000 0.262 21 L C 0.770 177.731 176.870 0.153 0.000 1.165 21 L CA 0.129 54.917 54.840 -0.088 0.000 0.978 21 L CB 0.951 42.679 42.059 -0.551 0.000 1.337 21 L HN 0.172 nan 8.230 nan 0.000 0.563 22 A N -0.175 122.716 122.820 0.118 0.000 3.464 22 A HA 0.403 4.722 4.320 -0.001 0.000 0.243 22 A C 0.500 178.034 177.584 -0.082 0.000 1.100 22 A CA -0.330 51.733 52.037 0.044 0.000 0.957 22 A CB 0.021 19.272 19.000 0.419 0.000 1.340 22 A HN 0.059 nan 8.150 nan 0.000 0.645 23 L N 0.404 121.564 121.223 -0.105 0.000 1.978 23 L HA -0.238 4.102 4.340 -0.001 0.000 0.218 23 L C 2.400 179.192 176.870 -0.130 0.000 1.075 23 L CA 2.665 57.455 54.840 -0.084 0.000 0.767 23 L CB -0.698 41.322 42.059 -0.065 0.000 0.890 23 L HN 0.792 nan 8.230 nan 0.000 0.434 24 E N -0.878 119.171 120.200 -0.252 0.000 2.070 24 E HA -0.298 4.051 4.350 -0.001 0.000 0.197 24 E C 2.211 178.681 176.600 -0.216 0.000 1.004 24 E CA 1.436 57.683 56.400 -0.254 0.000 0.805 24 E CB -0.165 29.299 29.700 -0.393 0.000 0.744 24 E HN 0.493 nan 8.360 nan 0.000 0.451 25 A N 0.737 123.377 122.820 -0.300 0.000 1.933 25 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 25 A C 2.302 179.840 177.584 -0.076 0.000 1.175 25 A CA 1.685 53.541 52.037 -0.302 0.000 0.628 25 A CB -0.653 18.040 19.000 -0.512 0.000 0.814 25 A HN 0.382 nan 8.150 nan 0.000 0.444 26 A N -1.412 121.443 122.820 0.058 0.000 2.216 26 A HA 0.357 4.676 4.320 -0.001 0.000 0.214 26 A C 1.791 179.448 177.584 0.121 0.000 1.160 26 A CA 1.295 53.453 52.037 0.202 0.000 0.725 26 A CB -1.181 17.923 19.000 0.174 0.000 0.784 26 A HN 1.997 nan 8.150 nan 0.000 0.472 27 G N -0.584 108.242 108.800 0.044 0.000 2.272 27 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.280 27 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.280 27 G C -0.415 174.490 174.900 0.008 0.000 1.067 27 G CA 0.269 45.382 45.100 0.022 0.000 0.902 27 G HN 0.509 nan 8.290 nan 0.000 0.500 28 N N 0.129 118.824 118.700 -0.009 0.000 2.292 28 N HA 0.627 5.367 4.740 -0.001 0.000 0.303 28 N C -2.504 172.988 175.510 -0.030 0.000 1.140 28 N CA -1.697 51.344 53.050 -0.014 0.000 0.788 28 N CB 2.023 40.505 38.487 -0.008 0.000 1.361 28 N HN 0.033 nan 8.380 nan 0.000 0.489 29 P HA 0.019 nan 4.420 nan 0.000 0.265 29 P C -0.034 177.248 177.300 -0.031 0.000 1.193 29 P CA 0.095 63.179 63.100 -0.026 0.000 0.765 29 P CB 0.045 31.735 31.700 -0.017 0.000 0.823 30 T N 1.352 115.884 114.554 -0.037 0.000 2.897 30 T HA 0.551 4.901 4.350 -0.001 0.000 0.278 30 T C 0.522 175.214 174.700 -0.015 0.000 0.981 30 T CA -0.799 61.279 62.100 -0.037 0.000 0.973 30 T CB 1.276 70.108 68.868 -0.059 0.000 1.092 30 T HN 0.255 nan 8.240 nan 0.000 0.543 31 R N -0.233 120.266 120.500 -0.002 0.000 2.602 31 R HA 0.375 4.715 4.340 -0.001 0.000 0.237 31 R C 1.108 177.420 176.300 0.021 0.000 1.219 31 R CA -0.845 55.262 56.100 0.010 0.000 1.121 31 R CB 0.217 30.526 30.300 0.015 0.000 1.408 31 R HN 0.619 nan 8.270 nan 0.000 0.559 32 D N 0.972 121.388 120.400 0.026 0.000 2.103 32 D HA -0.145 4.495 4.640 -0.001 0.000 0.190 32 D C -0.058 176.273 176.300 0.052 0.000 0.997 32 D CA 1.736 55.756 54.000 0.034 0.000 0.833 32 D CB 0.231 41.051 40.800 0.033 0.000 0.961 32 D HN 0.335 nan 8.370 nan 0.000 0.447 33 Q N 0.498 120.337 119.800 0.065 0.000 2.322 33 Q HA 0.354 4.693 4.340 -0.001 0.000 0.265 33 Q C -0.608 175.459 176.000 0.112 0.000 0.985 33 Q CA -0.522 55.341 55.803 0.100 0.000 0.849 33 Q CB 2.302 31.108 28.738 0.114 0.000 1.274 33 Q HN -0.001 nan 8.270 nan 0.000 0.449 34 E N 2.255 122.544 120.200 0.148 0.000 2.317 34 E HA 0.446 4.796 4.350 -0.001 0.000 0.270 34 E C -0.821 175.944 176.600 0.275 0.000 0.885 34 E CA -0.786 55.716 56.400 0.169 0.000 0.760 34 E CB 2.364 32.135 29.700 0.120 0.000 1.227 34 E HN 0.522 nan 8.360 nan 0.000 0.434 35 I N 2.152 122.895 120.570 0.288 0.000 2.297 35 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 35 I C 0.197 176.595 176.117 0.468 0.000 1.033 35 I CA -0.355 61.146 61.300 0.334 0.000 1.253 35 I CB 0.798 38.894 38.000 0.160 0.000 1.396 35 I HN 0.273 nan 8.210 nan 0.000 0.476 36 W N 5.866 127.259 121.300 0.154 0.000 3.810 36 W HA 0.205 4.865 4.660 -0.001 0.000 0.395 36 W C 0.376 176.938 176.519 0.071 0.000 1.216 36 W CA -0.465 56.941 57.345 0.103 0.000 0.895 36 W CB 1.213 30.737 29.460 0.106 0.000 2.031 36 W HN 0.529 nan 8.180 nan 0.000 0.639 37 N N 1.622 119.861 118.700 -0.769 0.000 2.313 37 N HA -0.005 4.735 4.740 -0.001 0.000 0.207 37 N C -0.167 175.294 175.510 -0.082 0.000 1.141 37 N CA 0.014 52.737 53.050 -0.546 0.000 0.830 37 N CB -0.217 37.791 38.487 -0.798 0.000 1.008 37 N HN 0.256 nan 8.380 nan 0.000 0.481 38 R N 0.634 121.169 120.500 0.058 0.000 2.471 38 R HA 0.281 4.620 4.340 -0.001 0.000 0.292 38 R C 0.034 176.368 176.300 0.058 0.000 1.192 38 R CA -0.427 55.758 56.100 0.142 0.000 1.257 38 R CB 0.075 30.465 30.300 0.150 0.000 1.130 38 R HN -0.043 nan 8.270 nan 0.000 0.558 39 L N 2.137 123.366 121.223 0.009 0.000 2.217 39 L HA 0.185 4.525 4.340 -0.001 0.000 0.211 39 L C 0.787 177.586 176.870 -0.119 0.000 1.107 39 L CA 1.375 56.137 54.840 -0.130 0.000 0.783 39 L CB -0.093 41.853 42.059 -0.187 0.000 0.919 39 L HN 0.608 nan 8.230 nan 0.000 0.442 40 A N -0.981 121.883 122.820 0.073 0.000 2.365 40 A HA 0.570 4.890 4.320 -0.001 0.000 0.318 40 A C -0.322 177.350 177.584 0.146 0.000 1.091 40 A CA -0.671 51.456 52.037 0.149 0.000 0.763 40 A CB 0.857 19.918 19.000 0.102 0.000 1.248 40 A HN 0.006 nan 8.150 nan 0.000 0.442 41 K N 2.228 122.719 120.400 0.153 0.000 2.144 41 K HA 0.328 4.648 4.320 -0.001 0.000 0.270 41 K C -1.856 174.892 176.600 0.246 0.000 1.005 41 K CA -1.830 54.542 56.287 0.143 0.000 0.932 41 K CB 1.154 33.709 32.500 0.092 0.000 1.021 41 K HN 0.309 nan 8.250 nan 0.000 0.462 42 P HA -0.250 nan 4.420 nan 0.000 0.217 42 P C 0.256 177.577 177.300 0.035 0.000 1.151 42 P CA 1.446 64.585 63.100 0.066 0.000 0.849 42 P CB 0.095 31.790 31.700 -0.008 0.000 0.787 43 D N -1.477 118.970 120.400 0.079 0.000 2.323 43 D HA 0.067 4.707 4.640 -0.001 0.000 0.239 43 D C 0.244 176.613 176.300 0.115 0.000 1.129 43 D CA -0.106 53.930 54.000 0.059 0.000 0.865 43 D CB -0.158 40.663 40.800 0.035 0.000 0.913 43 D HN 0.049 nan 8.370 nan 0.000 0.517 44 A N 2.216 125.178 122.820 0.237 0.000 2.331 44 A HA 0.456 4.775 4.320 -0.001 0.000 0.283 44 A C -2.156 175.555 177.584 0.212 0.000 1.142 44 A CA -1.359 50.783 52.037 0.176 0.000 0.812 44 A CB 0.582 19.664 19.000 0.137 0.000 1.074 44 A HN 0.059 nan 8.150 nan 0.000 0.497 45 P HA 0.385 nan 4.420 nan 0.000 0.269 45 P C 0.521 177.786 177.300 -0.058 0.000 1.217 45 P CA 1.246 64.349 63.100 0.005 0.000 0.783 45 P CB 0.555 32.217 31.700 -0.064 0.000 0.898 46 G N 0.296 109.069 108.800 -0.046 0.000 2.603 46 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 46 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 46 G C -1.109 173.808 174.900 0.028 0.000 1.286 46 G CA -0.608 44.430 45.100 -0.103 0.000 0.871 46 G HN 0.717 nan 8.290 nan 0.000 0.568 47 E N 0.484 120.662 120.200 -0.036 0.000 1.996 47 E HA 0.313 4.662 4.350 -0.001 0.000 0.280 47 E C 0.422 177.067 176.600 0.075 0.000 1.092 47 E CA -0.547 55.876 56.400 0.039 0.000 0.862 47 E CB -0.092 29.596 29.700 -0.020 0.000 1.066 47 E HN 0.513 nan 8.360 nan 0.000 0.396 48 H N 5.287 124.349 119.070 -0.012 0.000 2.886 48 H HA 0.173 4.729 4.556 -0.001 0.000 0.329 48 H C 0.479 175.844 175.328 0.061 0.000 1.044 48 H CA 0.195 56.261 56.048 0.031 0.000 1.456 48 H CB 0.530 30.319 29.762 0.046 0.000 1.464 48 H HN 0.503 nan 8.280 nan 0.000 0.573 49 I N 0.419 121.098 120.570 0.181 0.000 3.174 49 I HA 0.399 4.569 4.170 -0.001 0.000 0.313 49 I C -1.609 174.619 176.117 0.185 0.000 1.155 49 I CA -1.415 60.002 61.300 0.195 0.000 0.977 49 I CB 2.394 40.556 38.000 0.271 0.000 1.248 49 I HN 0.244 nan 8.210 nan 0.000 0.453 50 L N 3.966 125.292 121.223 0.172 0.000 2.333 50 L HA 0.667 5.006 4.340 -0.001 0.000 0.280 50 L C -1.471 175.470 176.870 0.119 0.000 1.004 50 L CA -0.506 54.390 54.840 0.093 0.000 0.820 50 L CB 1.369 43.473 42.059 0.075 0.000 1.247 50 L HN 0.634 nan 8.230 nan 0.000 0.416 51 L N 6.566 127.829 121.223 0.066 0.000 2.334 51 L HA 0.739 5.078 4.340 -0.001 0.000 0.276 51 L C -0.746 176.056 176.870 -0.113 0.000 1.014 51 L CA -0.736 54.171 54.840 0.111 0.000 0.815 51 L CB 1.798 44.019 42.059 0.270 0.000 1.268 51 L HN 0.577 nan 8.230 nan 0.000 0.428 52 L N 0.425 121.438 121.223 -0.350 0.000 2.622 52 L HA 1.050 5.390 4.340 -0.001 0.000 0.258 52 L C -0.777 175.512 176.870 -0.969 0.000 0.996 52 L CA -0.258 54.119 54.840 -0.772 0.000 0.858 52 L CB 1.436 43.258 42.059 -0.395 0.000 1.449 52 L HN 0.680 nan 8.230 nan 0.000 0.411 53 G N 0.887 108.860 108.800 -1.379 0.000 2.451 53 G HA2 0.507 4.467 3.960 -0.001 0.000 0.292 53 G HA3 0.507 4.467 3.960 -0.001 0.000 0.292 53 G C -2.115 172.366 174.900 -0.698 0.000 1.427 53 G CA -0.561 44.058 45.100 -0.802 0.000 0.792 53 G HN 0.791 nan 8.290 nan 0.000 0.498 54 Q N -1.381 118.285 119.800 -0.223 0.000 2.458 54 Q HA 0.731 5.071 4.340 -0.001 0.000 0.282 54 Q C -1.065 174.903 176.000 -0.054 0.000 1.106 54 Q CA -1.067 54.646 55.803 -0.151 0.000 0.814 54 Q CB 3.167 31.747 28.738 -0.262 0.000 1.425 54 Q HN 0.415 nan 8.270 nan 0.000 0.437 55 V N 1.181 120.999 119.914 -0.159 0.000 2.540 55 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 55 V C -1.374 174.505 176.094 -0.358 0.000 1.035 55 V CA -0.781 61.472 62.300 -0.077 0.000 0.873 55 V CB 0.872 32.748 31.823 0.088 0.000 0.992 55 V HN 0.605 nan 8.190 nan 0.000 0.428 56 Y N 1.914 122.259 120.300 0.075 0.000 2.485 56 Y HA 0.603 5.152 4.550 -0.001 0.000 0.345 56 Y C 0.196 176.124 175.900 0.047 0.000 0.998 56 Y CA -1.082 57.050 58.100 0.053 0.000 1.059 56 Y CB 1.648 40.117 38.460 0.016 0.000 1.234 56 Y HN 0.837 nan 8.280 nan 0.000 0.461 57 D N -0.364 120.144 120.400 0.179 0.000 2.529 57 D HA 0.261 4.900 4.640 -0.001 0.000 0.273 57 D C 1.376 177.714 176.300 0.063 0.000 1.197 57 D CA -0.506 53.554 54.000 0.100 0.000 1.070 57 D CB 0.588 41.438 40.800 0.084 0.000 1.134 57 D HN 0.645 nan 8.370 nan 0.000 0.590 58 G N -0.789 108.026 108.800 0.026 0.000 2.479 58 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G C 1.049 175.914 174.900 -0.057 0.000 1.115 58 G CA 0.334 45.432 45.100 -0.004 0.000 0.757 58 G HN 0.485 nan 8.290 nan 0.000 0.560 59 N N 0.344 118.974 118.700 -0.116 0.000 2.422 59 N HA 0.085 4.825 4.740 -0.001 0.000 0.181 59 N C 1.738 176.977 175.510 -0.452 0.000 1.080 59 N CA 0.966 53.839 53.050 -0.295 0.000 0.893 59 N CB 0.356 38.635 38.487 -0.347 0.000 0.973 59 N HN 0.414 nan 8.380 nan 0.000 0.456 60 G N 0.401 109.063 108.800 -0.229 0.000 2.157 60 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 60 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 60 G C -0.350 174.620 174.900 0.116 0.000 0.982 60 G CA -0.147 44.902 45.100 -0.086 0.000 0.650 60 G HN 0.530 nan 8.290 nan 0.000 0.527 61 H N -0.469 118.727 119.070 0.210 0.000 2.481 61 H HA 0.572 5.128 4.556 -0.001 0.000 0.339 61 H C 0.906 176.312 175.328 0.131 0.000 1.131 61 H CA -0.988 55.162 56.048 0.169 0.000 1.301 61 H CB 1.173 30.990 29.762 0.092 0.000 1.476 61 H HN 0.140 nan 8.280 nan 0.000 0.529 62 L N 2.893 124.219 121.223 0.172 0.000 2.455 62 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 62 L C -0.242 176.644 176.870 0.027 0.000 1.174 62 L CA -0.326 54.477 54.840 -0.062 0.000 0.869 62 L CB 0.549 42.570 42.059 -0.063 0.000 1.130 62 L HN 0.395 nan 8.230 nan 0.000 0.474 63 V N 5.682 125.590 119.914 -0.009 0.000 2.353 63 V HA 0.154 4.273 4.120 -0.001 0.000 0.264 63 V C 1.114 177.273 176.094 0.108 0.000 1.049 63 V CA -0.134 62.206 62.300 0.066 0.000 0.896 63 V CB 0.755 32.619 31.823 0.068 0.000 1.025 63 V HN 0.720 nan 8.190 nan 0.000 0.475 64 R N 2.128 122.719 120.500 0.151 0.000 2.317 64 R HA 0.060 4.400 4.340 -0.001 0.000 0.208 64 R C 0.373 176.924 176.300 0.418 0.000 0.914 64 R CA 0.443 56.692 56.100 0.249 0.000 1.060 64 R CB 0.195 30.647 30.300 0.253 0.000 1.015 64 R HN 0.847 nan 8.270 nan 0.000 0.498 65 D N -0.426 120.176 120.400 0.336 0.000 2.501 65 D HA -0.012 4.628 4.640 -0.001 0.000 0.226 65 D C -0.073 176.441 176.300 0.356 0.000 1.198 65 D CA -0.382 53.878 54.000 0.432 0.000 0.830 65 D CB 0.127 41.049 40.800 0.203 0.000 1.014 65 D HN -0.063 nan 8.370 nan 0.000 0.496 66 S N -0.123 115.775 115.700 0.330 0.000 2.592 66 S HA 0.546 5.016 4.470 -0.001 0.000 0.271 66 S C -0.358 174.481 174.600 0.399 0.000 1.326 66 S CA -0.910 57.465 58.200 0.291 0.000 1.024 66 S CB 0.915 64.231 63.200 0.194 0.000 0.921 66 S HN 0.265 nan 8.310 nan 0.000 0.527 67 F N 1.725 121.791 119.950 0.193 0.000 2.547 67 F HA 0.723 5.249 4.527 -0.001 0.000 0.316 67 F C -1.946 173.965 175.800 0.185 0.000 1.121 67 F CA -1.158 56.958 58.000 0.194 0.000 0.911 67 F CB 1.057 40.139 39.000 0.137 0.000 1.179 67 F HN 0.527 nan 8.300 nan 0.000 0.443 68 L N 4.994 125.793 121.223 -0.707 0.000 2.354 68 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 68 L C -0.950 175.410 176.870 -0.850 0.000 1.005 68 L CA -0.535 53.932 54.840 -0.621 0.000 0.819 68 L CB 2.230 43.890 42.059 -0.665 0.000 1.311 68 L HN 0.567 nan 8.230 nan 0.000 0.423 69 E N 1.617 121.554 120.200 -0.440 0.000 2.234 69 E HA 0.680 5.029 4.350 -0.001 0.000 0.266 69 E C -1.331 175.143 176.600 -0.209 0.000 0.877 69 E CA -0.834 55.358 56.400 -0.347 0.000 0.758 69 E CB 3.028 32.752 29.700 0.039 0.000 1.170 69 E HN 0.397 nan 8.360 nan 0.000 0.415 70 V N -0.369 119.341 119.914 -0.340 0.000 2.769 70 V HA 0.662 4.781 4.120 -0.001 0.000 0.312 70 V C -1.021 175.161 176.094 0.146 0.000 1.061 70 V CA -0.851 61.389 62.300 -0.100 0.000 0.931 70 V CB 2.284 33.991 31.823 -0.194 0.000 1.010 70 V HN 0.828 nan 8.190 nan 0.000 0.433 71 W N 5.575 126.921 121.300 0.077 0.000 2.830 71 W HA 0.686 5.346 4.660 -0.000 0.000 0.335 71 W C -1.419 175.268 176.519 0.280 0.000 1.043 71 W CA -0.441 57.048 57.345 0.241 0.000 1.239 71 W CB 2.090 31.716 29.460 0.276 0.000 1.378 71 W HN 1.042 nan 8.180 nan 0.000 0.456 72 Q N 3.841 123.548 119.800 -0.155 0.000 2.482 72 Q HA 0.757 5.096 4.340 -0.001 0.000 0.286 72 Q C -1.524 174.107 176.000 -0.615 0.000 1.007 72 Q CA -0.964 54.685 55.803 -0.256 0.000 0.801 72 Q CB 1.926 30.588 28.738 -0.127 0.000 1.455 72 Q HN 0.384 nan 8.270 nan 0.000 0.398 73 A N 1.332 123.533 122.820 -1.032 0.000 2.304 73 A HA 0.456 4.776 4.320 -0.001 0.000 0.271 73 A C -0.265 176.970 177.584 -0.581 0.000 1.091 73 A CA 0.025 51.425 52.037 -1.062 0.000 0.812 73 A CB 0.059 18.416 19.000 -1.071 0.000 1.056 73 A HN 0.868 nan 8.150 nan 0.000 0.489 74 D N 0.550 120.594 120.400 -0.594 0.000 2.325 74 D HA 0.331 4.971 4.640 -0.001 0.000 0.262 74 D C 1.154 177.051 176.300 -0.672 0.000 1.263 74 D CA 0.260 53.645 54.000 -1.024 0.000 1.020 74 D CB 0.013 40.289 40.800 -0.873 0.000 1.117 74 D HN 0.442 nan 8.370 nan 0.000 0.545 75 A N -0.724 121.730 122.820 -0.610 0.000 2.067 75 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 75 A C 1.521 178.924 177.584 -0.301 0.000 1.158 75 A CA 0.861 52.657 52.037 -0.401 0.000 0.661 75 A CB -0.688 18.115 19.000 -0.329 0.000 0.801 75 A HN 0.493 nan 8.150 nan 0.000 0.452 76 N N -0.363 118.165 118.700 -0.286 0.000 2.383 76 N HA 0.151 4.890 4.740 -0.001 0.000 0.192 76 N C 1.044 176.434 175.510 -0.200 0.000 1.141 76 N CA 0.918 53.847 53.050 -0.203 0.000 0.851 76 N CB 0.190 38.583 38.487 -0.157 0.000 0.976 76 N HN 0.601 nan 8.380 nan 0.000 0.465 77 G N 0.727 109.365 108.800 -0.269 0.000 2.160 77 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.251 77 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.251 77 G C -0.350 174.388 174.900 -0.270 0.000 1.008 77 G CA -0.063 44.873 45.100 -0.273 0.000 0.724 77 G HN 0.409 nan 8.290 nan 0.000 0.514 78 E N -0.732 119.298 120.200 -0.284 0.000 2.183 78 E HA 0.484 4.834 4.350 -0.001 0.000 0.271 78 E C -0.944 175.509 176.600 -0.244 0.000 0.919 78 E CA -0.962 55.323 56.400 -0.190 0.000 0.781 78 E CB 1.268 30.915 29.700 -0.088 0.000 1.140 78 E HN 0.249 nan 8.360 nan 0.000 0.402 79 Y N 1.988 122.241 120.300 -0.078 0.000 2.452 79 Y HA 0.043 4.593 4.550 -0.001 0.000 0.348 79 Y C 0.349 176.251 175.900 0.004 0.000 0.985 79 Y CA -0.439 57.585 58.100 -0.126 0.000 1.214 79 Y CB 0.756 39.147 38.460 -0.115 0.000 1.136 79 Y HN 0.182 nan 8.280 nan 0.000 0.523 80 Q N 4.153 124.048 119.800 0.158 0.000 2.441 80 Q HA 0.055 4.395 4.340 -0.001 0.000 0.234 80 Q C 0.373 176.544 176.000 0.286 0.000 1.078 80 Q CA -0.183 55.735 55.803 0.193 0.000 0.907 80 Q CB 0.676 29.529 28.738 0.191 0.000 1.269 80 Q HN 0.799 nan 8.270 nan 0.000 0.502 81 D N 0.602 121.214 120.400 0.353 0.000 2.271 81 D HA -0.045 4.594 4.640 -0.001 0.000 0.206 81 D C 0.228 176.701 176.300 0.288 0.000 0.967 81 D CA 0.076 54.343 54.000 0.446 0.000 0.867 81 D CB 0.217 41.246 40.800 0.380 0.000 0.960 81 D HN 0.298 nan 8.370 nan 0.000 0.509 82 A N 0.838 123.779 122.820 0.203 0.000 2.666 82 A HA 0.144 4.463 4.320 -0.001 0.000 0.301 82 A C -0.743 176.935 177.584 0.157 0.000 1.470 82 A CA -0.484 51.645 52.037 0.153 0.000 1.159 82 A CB -1.315 17.745 19.000 0.102 0.000 1.116 82 A HN 0.280 nan 8.150 nan 0.000 0.548 83 Y N 3.634 123.989 120.300 0.091 0.000 2.605 83 Y HA 0.187 4.736 4.550 -0.001 0.000 0.336 83 Y C 0.328 176.270 175.900 0.069 0.000 1.111 83 Y CA 0.931 59.086 58.100 0.092 0.000 1.422 83 Y CB 0.158 38.676 38.460 0.097 0.000 1.193 83 Y HN 0.707 nan 8.280 nan 0.000 0.526 84 N N 5.976 124.448 118.700 -0.380 0.000 2.369 84 N HA 0.135 4.875 4.740 -0.001 0.000 0.287 84 N C -0.004 175.306 175.510 -0.333 0.000 1.067 84 N CA -0.454 52.466 53.050 -0.217 0.000 0.888 84 N CB 1.372 39.820 38.487 -0.065 0.000 1.616 84 N HN 0.808 nan 8.380 nan 0.000 0.482 85 L N 1.970 123.087 121.223 -0.177 0.000 2.131 85 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 85 L C 1.733 178.562 176.870 -0.068 0.000 1.092 85 L CA 1.150 55.927 54.840 -0.105 0.000 0.759 85 L CB -0.020 42.050 42.059 0.017 0.000 0.903 85 L HN 0.611 nan 8.230 nan 0.000 0.435 86 E N -0.202 119.968 120.200 -0.050 0.000 2.274 86 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 86 E C 0.343 176.925 176.600 -0.031 0.000 0.996 86 E CA -0.052 56.333 56.400 -0.024 0.000 0.840 86 E CB 0.049 29.743 29.700 -0.009 0.000 0.772 86 E HN 0.458 nan 8.360 nan 0.000 0.491 87 N N 0.220 118.880 118.700 -0.067 0.000 2.374 87 N HA -0.035 4.704 4.740 -0.001 0.000 0.241 87 N C 0.466 175.966 175.510 -0.017 0.000 1.262 87 N CA 0.374 53.396 53.050 -0.046 0.000 0.880 87 N CB 0.745 39.178 38.487 -0.089 0.000 1.105 87 N HN 0.033 nan 8.380 nan 0.000 0.438 88 A N 0.724 123.564 122.820 0.034 0.000 2.021 88 A HA 0.082 4.402 4.320 -0.001 0.000 0.216 88 A C 0.264 177.928 177.584 0.134 0.000 1.163 88 A CA 0.757 52.839 52.037 0.074 0.000 0.676 88 A CB -0.116 18.934 19.000 0.085 0.000 0.818 88 A HN 0.569 nan 8.150 nan 0.000 0.453 89 F N 0.079 119.998 119.950 -0.051 0.000 2.569 89 F HA 0.543 5.069 4.527 -0.001 0.000 0.312 89 F C -1.533 174.228 175.800 -0.066 0.000 1.109 89 F CA -1.238 56.721 58.000 -0.069 0.000 0.919 89 F CB 1.478 40.420 39.000 -0.096 0.000 1.211 89 F HN -0.061 nan 8.300 nan 0.000 0.446 90 N N 3.373 121.444 118.700 -1.049 0.000 2.314 90 N HA 0.202 4.941 4.740 -0.001 0.000 0.294 90 N C -0.185 174.626 175.510 -1.165 0.000 1.029 90 N CA -0.389 52.219 53.050 -0.735 0.000 0.845 90 N CB 2.212 40.443 38.487 -0.427 0.000 1.321 90 N HN 0.598 nan 8.380 nan 0.000 0.481 91 S N 0.755 116.157 115.700 -0.497 0.000 2.489 91 S HA 0.080 4.550 4.470 -0.001 0.000 0.228 91 S C 0.160 174.798 174.600 0.063 0.000 0.995 91 S CA 0.518 58.535 58.200 -0.305 0.000 0.934 91 S CB -0.043 62.943 63.200 -0.357 0.000 0.771 91 S HN 0.505 nan 8.310 nan 0.000 0.522 92 F N 0.717 120.801 119.950 0.224 0.000 2.480 92 F HA 0.684 5.210 4.527 -0.001 0.000 0.329 92 F C 0.236 176.163 175.800 0.211 0.000 1.091 92 F CA -0.508 57.722 58.000 0.383 0.000 0.972 92 F CB 1.398 40.682 39.000 0.472 0.000 1.150 92 F HN -0.006 nan 8.300 nan 0.000 0.467 93 G N 4.538 112.862 108.800 -0.793 0.000 2.682 93 G HA2 0.652 4.611 3.960 -0.001 0.000 0.290 93 G HA3 0.652 4.611 3.960 -0.001 0.000 0.290 93 G C -1.917 172.473 174.900 -0.849 0.000 1.425 93 G CA -1.096 43.650 45.100 -0.589 0.000 0.807 93 G HN 0.653 nan 8.290 nan 0.000 0.482 94 R N -0.570 119.591 120.500 -0.565 0.000 2.673 94 R HA 0.786 5.126 4.340 -0.001 0.000 0.281 94 R C -1.235 174.469 176.300 -0.994 0.000 0.991 94 R CA -0.708 55.045 56.100 -0.579 0.000 0.896 94 R CB 2.522 32.781 30.300 -0.069 0.000 1.201 94 R HN 0.594 nan 8.270 nan 0.000 0.457 95 T N -0.030 113.979 114.554 -0.909 0.000 2.816 95 T HA 0.808 5.158 4.350 -0.001 0.000 0.299 95 T C -1.800 172.740 174.700 -0.266 0.000 1.230 95 T CA -0.397 61.157 62.100 -0.909 0.000 1.007 95 T CB 1.916 70.449 68.868 -0.559 0.000 1.289 95 T HN 0.723 nan 8.240 nan 0.000 0.508 96 A N 1.110 124.005 122.820 0.125 0.000 2.606 96 A HA 0.797 5.116 4.320 -0.001 0.000 0.293 96 A C -0.212 177.540 177.584 0.280 0.000 1.082 96 A CA -0.530 51.704 52.037 0.329 0.000 0.685 96 A CB 1.218 20.570 19.000 0.586 0.000 1.284 96 A HN 1.071 nan 8.150 nan 0.000 0.408 97 T N -0.201 114.513 114.554 0.266 0.000 2.882 97 T HA 0.558 4.907 4.350 -0.001 0.000 0.287 97 T C 0.541 175.242 174.700 0.002 0.000 0.992 97 T CA 0.277 62.501 62.100 0.207 0.000 1.076 97 T CB 0.628 69.648 68.868 0.253 0.000 0.961 97 T HN 1.498 nan 8.240 nan 0.000 0.490 98 T N 0.939 115.476 114.554 -0.029 0.000 2.940 98 T HA 0.152 4.501 4.350 -0.001 0.000 0.309 98 T C 0.591 175.271 174.700 -0.032 0.000 1.056 98 T CA -0.562 61.449 62.100 -0.148 0.000 1.137 98 T CB -0.067 68.774 68.868 -0.046 0.000 0.976 98 T HN 0.436 nan 8.240 nan 0.000 0.547 99 F N 1.159 121.140 119.950 0.052 0.000 2.558 99 F HA 0.081 4.607 4.527 -0.001 0.000 0.298 99 F C 2.003 177.829 175.800 0.044 0.000 1.119 99 F CA 0.071 58.105 58.000 0.056 0.000 1.451 99 F CB -0.646 38.389 39.000 0.058 0.000 1.091 99 F HN 0.702 nan 8.300 nan 0.000 0.563 100 D N 0.443 120.939 120.400 0.159 0.000 2.435 100 D HA 0.044 4.684 4.640 -0.001 0.000 0.257 100 D C 2.249 178.593 176.300 0.072 0.000 1.290 100 D CA 0.787 54.849 54.000 0.102 0.000 0.994 100 D CB -0.997 39.846 40.800 0.070 0.000 1.014 100 D HN 0.082 nan 8.370 nan 0.000 0.378 101 A N 0.392 123.239 122.820 0.045 0.000 1.917 101 A HA 0.112 4.431 4.320 -0.001 0.000 0.219 101 A C 2.038 179.635 177.584 0.023 0.000 1.182 101 A CA 3.055 55.109 52.037 0.027 0.000 0.633 101 A CB -1.382 17.626 19.000 0.012 0.000 0.819 101 A HN 1.037 nan 8.150 nan 0.000 0.448 102 G N -1.047 107.774 108.800 0.035 0.000 2.182 102 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.248 102 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.248 102 G C -0.140 174.767 174.900 0.012 0.000 1.042 102 G CA 0.598 45.724 45.100 0.042 0.000 0.775 102 G HN 0.875 nan 8.290 nan 0.000 0.501 103 E N -0.053 120.148 120.200 0.000 0.000 2.238 103 E HA 0.632 4.981 4.350 -0.001 0.000 0.267 103 E C 0.563 177.172 176.600 0.015 0.000 0.887 103 E CA -1.446 54.908 56.400 -0.076 0.000 0.769 103 E CB 1.213 30.835 29.700 -0.129 0.000 1.187 103 E HN 0.422 nan 8.360 nan 0.000 0.416 104 W N 2.502 123.800 121.300 -0.003 0.000 2.578 104 W HA 0.665 5.325 4.660 -0.001 0.000 0.353 104 W C -0.935 175.561 176.519 -0.038 0.000 1.088 104 W CA -0.883 56.451 57.345 -0.018 0.000 1.235 104 W CB 0.858 30.300 29.460 -0.030 0.000 1.362 104 W HN 0.552 nan 8.180 nan 0.000 0.592 105 T N 0.023 114.730 114.554 0.256 0.000 2.900 105 T HA 0.704 5.053 4.350 -0.001 0.000 0.303 105 T C -1.783 172.934 174.700 0.028 0.000 1.142 105 T CA -0.775 61.361 62.100 0.059 0.000 1.007 105 T CB 2.251 71.089 68.868 -0.050 0.000 1.156 105 T HN 0.569 nan 8.240 nan 0.000 0.490 106 L N 1.478 122.620 121.223 -0.135 0.000 2.472 106 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 106 L C -1.541 175.078 176.870 -0.420 0.000 0.963 106 L CA -0.458 54.258 54.840 -0.205 0.000 0.829 106 L CB 2.175 44.250 42.059 0.027 0.000 1.348 106 L HN 0.879 nan 8.230 nan 0.000 0.408 107 H N 3.140 122.238 119.070 0.046 0.000 2.595 107 H HA 0.629 5.185 4.556 -0.001 0.000 0.313 107 H C -0.545 174.818 175.328 0.059 0.000 1.023 107 H CA -0.163 55.928 56.048 0.071 0.000 1.218 107 H CB 1.802 31.608 29.762 0.073 0.000 1.403 107 H HN 0.690 nan 8.280 nan 0.000 0.477 108 T N 1.601 116.236 114.554 0.134 0.000 2.612 108 T HA 0.500 4.849 4.350 -0.001 0.000 0.296 108 T C -1.045 173.651 174.700 -0.006 0.000 1.148 108 T CA -0.330 61.833 62.100 0.104 0.000 1.077 108 T CB 1.011 69.947 68.868 0.113 0.000 1.591 108 T HN 0.357 nan 8.240 nan 0.000 0.479 109 V N 0.127 120.002 119.914 -0.065 0.000 2.914 109 V HA 0.736 4.855 4.120 -0.001 0.000 0.314 109 V C -0.395 175.566 176.094 -0.221 0.000 1.084 109 V CA -1.108 61.055 62.300 -0.229 0.000 0.963 109 V CB 1.637 33.194 31.823 -0.443 0.000 1.025 109 V HN 0.943 nan 8.190 nan 0.000 0.432 110 K N 4.127 124.362 120.400 -0.274 0.000 2.416 110 K HA 0.322 4.641 4.320 -0.001 0.000 0.283 110 K C -2.237 174.111 176.600 -0.421 0.000 1.037 110 K CA -1.345 54.670 56.287 -0.452 0.000 0.995 110 K CB 0.705 32.866 32.500 -0.564 0.000 0.938 110 K HN 0.710 nan 8.250 nan 0.000 0.475 111 P HA 0.052 nan 4.420 nan 0.000 0.272 111 P C -0.194 176.884 177.300 -0.370 0.000 1.223 111 P CA -0.321 62.541 63.100 -0.397 0.000 0.784 111 P CB 0.983 32.464 31.700 -0.365 0.000 0.923 112 G N 1.139 109.722 108.800 -0.362 0.000 2.547 112 G HA2 0.375 4.335 3.960 -0.001 0.000 0.291 112 G HA3 0.375 4.335 3.960 -0.001 0.000 0.291 112 G C -0.446 174.310 174.900 -0.238 0.000 1.211 112 G CA -0.628 44.310 45.100 -0.271 0.000 0.950 112 G HN 0.367 nan 8.290 nan 0.000 0.504 113 V N 0.118 119.940 119.914 -0.154 0.000 2.637 113 V HA 0.370 4.489 4.120 -0.001 0.000 0.296 113 V C 0.678 176.724 176.094 -0.080 0.000 1.046 113 V CA -0.125 62.123 62.300 -0.087 0.000 1.066 113 V CB 0.885 32.683 31.823 -0.041 0.000 0.968 113 V HN 0.734 nan 8.190 nan 0.000 0.483 114 V N 2.725 122.623 119.914 -0.027 0.000 2.914 114 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 114 V C -0.521 175.609 176.094 0.059 0.000 1.084 114 V CA -1.092 61.216 62.300 0.013 0.000 0.963 114 V CB 2.371 34.224 31.823 0.050 0.000 1.025 114 V HN 0.727 nan 8.190 nan 0.000 0.432 115 N N 2.618 121.349 118.700 0.051 0.000 2.489 115 N HA 0.404 5.143 4.740 -0.001 0.000 0.284 115 N C -0.259 175.279 175.510 0.046 0.000 1.158 115 N CA -0.449 52.628 53.050 0.044 0.000 0.965 115 N CB 1.067 39.570 38.487 0.026 0.000 1.195 115 N HN 1.028 nan 8.380 nan 0.000 0.506 116 N N -0.453 118.263 118.700 0.026 0.000 2.322 116 N HA 0.171 4.910 4.740 -0.001 0.000 0.270 116 N C 0.824 176.338 175.510 0.007 0.000 1.286 116 N CA -0.229 52.825 53.050 0.006 0.000 0.948 116 N CB -0.175 38.303 38.487 -0.015 0.000 1.164 116 N HN 0.466 nan 8.380 nan 0.000 0.551 117 A N -0.752 122.066 122.820 -0.005 0.000 1.933 117 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 117 A C 2.000 179.585 177.584 0.002 0.000 1.175 117 A CA 2.055 54.091 52.037 -0.001 0.000 0.628 117 A CB -1.443 17.552 19.000 -0.008 0.000 0.814 117 A HN 0.890 nan 8.150 nan 0.000 0.444 118 A N -1.771 121.048 122.820 -0.001 0.000 2.235 118 A HA 0.408 4.728 4.320 -0.001 0.000 0.208 118 A C 1.734 179.320 177.584 0.004 0.000 1.172 118 A CA 1.164 53.202 52.037 0.001 0.000 0.786 118 A CB -1.062 17.938 19.000 -0.001 0.000 0.804 118 A HN 1.912 nan 8.150 nan 0.000 0.479 119 G N -1.709 107.095 108.800 0.007 0.000 2.143 119 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.249 119 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.249 119 G C 0.110 175.016 174.900 0.010 0.000 0.981 119 G CA 0.166 45.271 45.100 0.010 0.000 0.665 119 G HN 0.772 nan 8.290 nan 0.000 0.528 120 V N 2.008 121.928 119.914 0.010 0.000 2.432 120 V HA 0.452 4.571 4.120 -0.001 0.000 0.275 120 V C -1.624 174.482 176.094 0.020 0.000 1.043 120 V CA -1.655 60.652 62.300 0.011 0.000 0.925 120 V CB 1.619 33.446 31.823 0.006 0.000 0.985 120 V HN 0.110 nan 8.190 nan 0.000 0.466 121 P HA 0.213 nan 4.420 nan 0.000 0.268 121 P C -0.481 176.852 177.300 0.055 0.000 1.204 121 P CA 0.127 63.248 63.100 0.035 0.000 0.768 121 P CB 0.413 32.128 31.700 0.025 0.000 0.842 122 M N 2.035 121.688 119.600 0.088 0.000 2.423 122 M HA 0.522 5.001 4.480 -0.001 0.000 0.335 122 M C 0.542 176.963 176.300 0.203 0.000 1.177 122 M CA -0.864 54.522 55.300 0.143 0.000 1.038 122 M CB 1.686 34.380 32.600 0.156 0.000 1.641 122 M HN 0.293 nan 8.290 nan 0.000 0.455 123 A N 3.210 126.202 122.820 0.286 0.000 2.425 123 A HA 0.428 4.747 4.320 -0.001 0.000 0.242 123 A C -2.429 175.349 177.584 0.323 0.000 1.077 123 A CA -1.130 51.093 52.037 0.310 0.000 0.781 123 A CB -0.786 18.457 19.000 0.406 0.000 1.020 123 A HN 0.450 nan 8.150 nan 0.000 0.494 124 P HA 0.089 nan 4.420 nan 0.000 0.261 124 P C -0.552 176.776 177.300 0.046 0.000 1.173 124 P CA 1.079 64.196 63.100 0.028 0.000 0.760 124 P CB 0.187 31.868 31.700 -0.032 0.000 0.783 125 H N 1.582 120.561 119.070 -0.151 0.000 3.042 125 H HA 0.506 5.061 4.556 -0.001 0.000 0.346 125 H C -1.460 173.726 175.328 -0.235 0.000 1.294 125 H CA -1.010 54.773 56.048 -0.442 0.000 1.141 125 H CB 0.756 29.936 29.762 -0.970 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.371 122.805 120.570 -0.227 0.000 2.389 126 I HA 0.169 4.339 4.170 -0.001 0.000 0.288 126 I C -0.363 175.761 176.117 0.012 0.000 0.999 126 I CA -0.849 60.386 61.300 -0.109 0.000 1.129 126 I CB 1.558 39.483 38.000 -0.124 0.000 1.288 126 I HN 0.389 nan 8.210 nan 0.000 0.444 127 N N 7.872 126.674 118.700 0.169 0.000 2.458 127 N HA 0.481 5.220 4.740 -0.001 0.000 0.270 127 N C -0.673 174.970 175.510 0.222 0.000 1.102 127 N CA -0.038 53.167 53.050 0.258 0.000 0.967 127 N CB 2.031 40.739 38.487 0.368 0.000 1.078 127 N HN 0.453 nan 8.380 nan 0.000 0.471 128 I N 0.776 121.480 120.570 0.224 0.000 2.569 128 I HA 0.233 4.402 4.170 -0.001 0.000 0.296 128 I C -0.163 176.098 176.117 0.240 0.000 1.028 128 I CA -0.621 60.772 61.300 0.155 0.000 1.082 128 I CB 1.912 39.967 38.000 0.091 0.000 1.264 128 I HN 0.243 nan 8.210 nan 0.000 0.429 129 S N 5.706 121.491 115.700 0.141 0.000 2.605 129 S HA 0.524 4.993 4.470 -0.001 0.000 0.308 129 S C -0.860 173.653 174.600 -0.144 0.000 1.113 129 S CA -0.441 57.779 58.200 0.032 0.000 1.049 129 S CB 1.624 64.893 63.200 0.114 0.000 1.001 129 S HN 0.379 nan 8.310 nan 0.000 0.480 130 L N 4.425 125.491 121.223 -0.263 0.000 2.282 130 L HA 0.751 5.091 4.340 -0.001 0.000 0.288 130 L C -1.684 174.995 176.870 -0.319 0.000 1.033 130 L CA -0.105 54.626 54.840 -0.181 0.000 0.807 130 L CB 0.081 42.086 42.059 -0.091 0.000 1.209 130 L HN 0.495 nan 8.230 nan 0.000 0.423 131 F N 4.099 124.104 119.950 0.093 0.000 2.561 131 F HA 0.941 5.468 4.527 -0.001 0.000 0.321 131 F C 0.288 176.158 175.800 0.117 0.000 1.065 131 F CA -0.131 57.956 58.000 0.146 0.000 0.934 131 F CB 2.011 41.183 39.000 0.287 0.000 1.215 131 F HN 0.750 nan 8.300 nan 0.000 0.471 132 A N 1.318 124.283 122.820 0.243 0.000 2.549 132 A HA 0.537 4.856 4.320 -0.001 0.000 0.297 132 A C -1.108 176.504 177.584 0.047 0.000 0.983 132 A CA -1.279 50.833 52.037 0.126 0.000 0.654 132 A CB 0.821 19.885 19.000 0.107 0.000 1.319 132 A HN 0.932 nan 8.150 nan 0.000 0.428 133 R N 0.632 121.131 120.500 -0.002 0.000 2.698 133 R HA 0.461 4.801 4.340 -0.001 0.000 0.266 133 R C 1.053 177.340 176.300 -0.021 0.000 1.026 133 R CA 1.037 57.112 56.100 -0.041 0.000 1.102 133 R CB 0.247 30.489 30.300 -0.095 0.000 0.978 133 R HN 2.596 nan 8.270 nan 0.000 0.436 134 G N 2.205 110.988 108.800 -0.027 0.000 2.225 134 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 134 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 134 G C 0.099 174.978 174.900 -0.035 0.000 0.988 134 G CA 0.248 45.332 45.100 -0.026 0.000 0.625 134 G HN 0.583 nan 8.290 nan 0.000 0.527 135 I N 1.878 122.430 120.570 -0.031 0.000 2.330 135 I HA 0.279 4.449 4.170 -0.001 0.000 0.286 135 I C 1.036 177.130 176.117 -0.039 0.000 1.025 135 I CA -0.952 60.312 61.300 -0.059 0.000 1.197 135 I CB 1.229 39.183 38.000 -0.076 0.000 1.358 135 I HN -0.055 nan 8.210 nan 0.000 0.467 136 N N 5.251 123.916 118.700 -0.058 0.000 2.188 136 N HA 0.030 4.769 4.740 -0.001 0.000 0.184 136 N C 0.239 175.728 175.510 -0.036 0.000 1.018 136 N CA 1.268 54.294 53.050 -0.040 0.000 0.858 136 N CB 0.479 38.936 38.487 -0.049 0.000 0.989 136 N HN 0.525 nan 8.380 nan 0.000 0.426 137 I N 1.159 121.671 120.570 -0.097 0.000 2.569 137 I HA 0.090 4.260 4.170 -0.001 0.000 0.290 137 I C -0.291 175.647 176.117 -0.299 0.000 1.088 137 I CA -0.924 60.288 61.300 -0.148 0.000 1.047 137 I CB 1.426 39.309 38.000 -0.196 0.000 1.237 137 I HN 0.133 nan 8.210 nan 0.000 0.421 138 H N 6.626 125.481 119.070 -0.358 0.000 2.929 138 H HA 0.181 4.736 4.556 -0.001 0.000 0.358 138 H C -1.315 173.617 175.328 -0.661 0.000 1.111 138 H CA -0.190 55.452 56.048 -0.677 0.000 1.409 138 H CB 0.408 29.365 29.762 -1.342 0.000 1.373 138 H HN 0.492 nan 8.280 nan 0.000 0.610 139 L N 3.357 124.226 121.223 -0.589 0.000 2.282 139 L HA 0.214 4.553 4.340 -0.001 0.000 0.288 139 L C 0.223 176.936 176.870 -0.261 0.000 1.033 139 L CA -0.594 53.922 54.840 -0.539 0.000 0.807 139 L CB 0.874 42.427 42.059 -0.844 0.000 1.209 139 L HN 0.545 nan 8.230 nan 0.000 0.423 140 H N 1.687 120.818 119.070 0.102 0.000 2.467 140 H HA 0.510 5.066 4.556 -0.001 0.000 0.326 140 H C -0.297 175.312 175.328 0.468 0.000 1.094 140 H CA -0.114 56.130 56.048 0.326 0.000 1.253 140 H CB 2.185 32.212 29.762 0.442 0.000 1.439 140 H HN 0.519 nan 8.280 nan 0.000 0.479 141 T N 2.266 117.172 114.554 0.587 0.000 2.762 141 T HA 0.505 4.855 4.350 -0.001 0.000 0.301 141 T C -0.907 174.074 174.700 0.468 0.000 1.299 141 T CA -0.750 61.614 62.100 0.439 0.000 1.005 141 T CB 1.900 70.934 68.868 0.276 0.000 1.377 141 T HN 0.602 nan 8.240 nan 0.000 0.504 142 R N 1.219 121.976 120.500 0.428 0.000 2.686 142 R HA 0.642 4.981 4.340 -0.001 0.000 0.286 142 R C -1.238 175.003 176.300 -0.098 0.000 0.969 142 R CA -0.808 55.413 56.100 0.202 0.000 0.898 142 R CB 1.981 32.466 30.300 0.308 0.000 1.183 142 R HN 0.548 nan 8.270 nan 0.000 0.456 143 L N 3.339 124.295 121.223 -0.445 0.000 2.296 143 L HA 0.532 4.872 4.340 -0.001 0.000 0.286 143 L C -1.551 174.835 176.870 -0.806 0.000 1.023 143 L CA -0.585 53.717 54.840 -0.897 0.000 0.812 143 L CB 0.736 42.097 42.059 -1.162 0.000 1.223 143 L HN 0.601 nan 8.230 nan 0.000 0.421 144 Y N 3.365 123.285 120.300 -0.634 0.000 2.549 144 Y HA 0.531 5.080 4.550 -0.001 0.000 0.339 144 Y C -0.612 174.856 175.900 -0.720 0.000 1.053 144 Y CA -0.431 57.373 58.100 -0.493 0.000 1.105 144 Y CB 1.927 40.311 38.460 -0.126 0.000 1.258 144 Y HN 0.379 nan 8.280 nan 0.000 0.478 145 F N 1.258 121.218 119.950 0.016 0.000 2.421 145 F HA 0.218 4.745 4.527 -0.001 0.000 0.337 145 F C 1.139 176.990 175.800 0.085 0.000 1.105 145 F CA -1.124 56.821 58.000 -0.091 0.000 1.049 145 F CB 0.923 39.726 39.000 -0.329 0.000 1.139 145 F HN 0.577 nan 8.300 nan 0.000 0.479 146 D N 0.492 121.083 120.400 0.319 0.000 2.219 146 D HA -0.190 4.450 4.640 -0.001 0.000 0.205 146 D C 0.742 177.176 176.300 0.222 0.000 0.970 146 D CA 1.053 55.196 54.000 0.239 0.000 0.851 146 D CB -0.581 40.344 40.800 0.209 0.000 0.943 146 D HN 0.605 nan 8.370 nan 0.000 0.488 147 D N 0.016 120.589 120.400 0.288 0.000 2.352 147 D HA -0.016 4.623 4.640 -0.001 0.000 0.236 147 D C 0.167 176.555 176.300 0.146 0.000 1.148 147 D CA -0.048 54.069 54.000 0.195 0.000 0.844 147 D CB -0.151 40.771 40.800 0.203 0.000 0.933 147 D HN 0.123 nan 8.370 nan 0.000 0.507 148 E N -0.146 120.149 120.200 0.159 0.000 3.428 148 E HA 0.278 4.627 4.350 -0.001 0.000 0.191 148 E C 1.005 177.669 176.600 0.106 0.000 0.980 148 E CA -0.221 56.253 56.400 0.124 0.000 1.305 148 E CB 0.910 30.709 29.700 0.166 0.000 1.105 148 E HN 0.279 nan 8.360 nan 0.000 0.455 149 A N 0.710 123.581 122.820 0.085 0.000 1.917 149 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 149 A C 2.124 179.731 177.584 0.039 0.000 1.182 149 A CA 1.563 53.633 52.037 0.056 0.000 0.633 149 A CB -0.205 18.823 19.000 0.046 0.000 0.819 149 A HN 0.249 nan 8.150 nan 0.000 0.448 150 Q N -0.866 118.957 119.800 0.039 0.000 2.002 150 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 150 Q C 2.538 178.556 176.000 0.030 0.000 0.988 150 Q CA 1.686 57.505 55.803 0.027 0.000 0.843 150 Q CB -0.427 28.324 28.738 0.023 0.000 0.908 150 Q HN 0.692 nan 8.270 nan 0.000 0.420 151 A N 1.449 124.296 122.820 0.045 0.000 1.883 151 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 151 A C 1.768 179.387 177.584 0.058 0.000 1.186 151 A CA 1.840 53.912 52.037 0.059 0.000 0.624 151 A CB -0.722 18.327 19.000 0.082 0.000 0.822 151 A HN 0.340 nan 8.150 nan 0.000 0.444 152 N N 0.562 119.296 118.700 0.056 0.000 2.104 152 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 152 N C 1.778 177.257 175.510 -0.052 0.000 1.024 152 N CA 1.684 54.725 53.050 -0.015 0.000 0.853 152 N CB -0.650 37.821 38.487 -0.026 0.000 1.008 152 N HN 0.497 nan 8.380 nan 0.000 0.424 153 A N 0.794 123.603 122.820 -0.018 0.000 2.019 153 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 153 A C 1.899 179.472 177.584 -0.018 0.000 1.164 153 A CA 1.265 53.289 52.037 -0.021 0.000 0.644 153 A CB -0.048 18.948 19.000 -0.006 0.000 0.805 153 A HN 0.061 nan 8.150 nan 0.000 0.449 154 K N -0.985 119.411 120.400 -0.006 0.000 2.379 154 K HA 0.090 4.410 4.320 -0.001 0.000 0.194 154 K C 0.529 177.130 176.600 0.001 0.000 1.031 154 K CA -0.115 56.173 56.287 0.001 0.000 1.037 154 K CB -1.367 31.141 32.500 0.013 0.000 0.824 154 K HN 0.417 nan 8.250 nan 0.000 0.516 155 C N 4.818 124.116 119.300 -0.003 0.000 2.517 155 C HA 0.018 4.477 4.460 -0.001 0.000 0.403 155 C C -0.743 174.237 174.990 -0.016 0.000 1.467 155 C CA -1.333 57.688 59.018 0.006 0.000 1.542 155 C CB 0.247 27.988 27.740 0.002 0.000 2.482 155 C HN 0.302 nan 8.230 nan 0.000 0.610 156 P HA -0.078 nan 4.420 nan 0.000 0.221 156 P C 1.487 178.764 177.300 -0.038 0.000 1.150 156 P CA 1.319 64.407 63.100 -0.020 0.000 0.800 156 P CB 0.061 31.752 31.700 -0.016 0.000 0.787 157 V N -0.137 119.746 119.914 -0.052 0.000 2.302 157 V HA -0.143 3.977 4.120 -0.001 0.000 0.243 157 V C 2.575 178.642 176.094 -0.045 0.000 1.036 157 V CA 1.135 63.378 62.300 -0.094 0.000 1.020 157 V CB -1.232 30.482 31.823 -0.181 0.000 0.657 157 V HN -0.017 nan 8.190 nan 0.000 0.453 158 L N 0.803 121.983 121.223 -0.071 0.000 2.079 158 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 158 L C 2.109 178.950 176.870 -0.049 0.000 1.081 158 L CA 1.785 56.556 54.840 -0.114 0.000 0.752 158 L CB -1.136 40.716 42.059 -0.345 0.000 0.896 158 L HN 0.371 nan 8.230 nan 0.000 0.433 159 N N -0.846 117.829 118.700 -0.043 0.000 2.520 159 N HA -0.087 4.653 4.740 -0.001 0.000 0.185 159 N C 1.740 177.250 175.510 -0.000 0.000 1.068 159 N CA 0.613 53.650 53.050 -0.022 0.000 0.911 159 N CB 0.084 38.558 38.487 -0.022 0.000 0.961 159 N HN 0.404 nan 8.380 nan 0.000 0.446 160 L N 0.647 121.879 121.223 0.014 0.000 2.313 160 L HA 0.109 4.448 4.340 -0.001 0.000 0.214 160 L C 0.581 177.488 176.870 0.061 0.000 1.119 160 L CA 0.293 55.155 54.840 0.037 0.000 0.809 160 L CB 0.026 42.107 42.059 0.037 0.000 0.933 160 L HN 0.010 nan 8.230 nan 0.000 0.449 161 I N 0.295 120.907 120.570 0.070 0.000 2.505 161 I HA -0.062 4.108 4.170 -0.001 0.000 0.287 161 I C 1.353 177.486 176.117 0.027 0.000 1.104 161 I CA 0.087 61.425 61.300 0.063 0.000 1.387 161 I CB 0.787 38.824 38.000 0.061 0.000 1.404 161 I HN 0.157 nan 8.210 nan 0.000 0.528 162 E N 3.866 124.081 120.200 0.026 0.000 2.021 162 E HA -0.194 4.155 4.350 -0.001 0.000 0.200 162 E C 0.427 177.030 176.600 0.004 0.000 1.015 162 E CA 1.111 57.519 56.400 0.014 0.000 0.824 162 E CB 0.097 29.805 29.700 0.014 0.000 0.762 162 E HN 0.539 nan 8.360 nan 0.000 0.454 163 Q N 0.440 120.241 119.800 0.001 0.000 2.307 163 Q HA 0.051 4.391 4.340 -0.001 0.000 0.261 163 Q C -1.870 174.122 176.000 -0.012 0.000 1.051 163 Q CA -1.626 54.173 55.803 -0.007 0.000 0.911 163 Q CB 0.841 29.573 28.738 -0.010 0.000 1.227 163 Q HN 0.070 nan 8.270 nan 0.000 0.418 164 P HA -0.227 nan 4.420 nan 0.000 0.217 164 P C 0.708 177.995 177.300 -0.021 0.000 1.151 164 P CA 1.430 64.520 63.100 -0.018 0.000 0.849 164 P CB 0.485 32.176 31.700 -0.015 0.000 0.787 165 Q N -0.434 119.354 119.800 -0.019 0.000 2.096 165 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 165 Q C 2.112 178.094 176.000 -0.029 0.000 0.982 165 Q CA 1.526 57.316 55.803 -0.022 0.000 0.850 165 Q CB -0.968 27.757 28.738 -0.021 0.000 0.901 165 Q HN 0.347 nan 8.270 nan 0.000 0.422 166 R N 0.345 120.825 120.500 -0.033 0.000 2.189 166 R HA 0.016 4.356 4.340 -0.001 0.000 0.223 166 R C 2.140 178.411 176.300 -0.048 0.000 1.092 166 R CA 0.898 56.970 56.100 -0.047 0.000 0.989 166 R CB -0.186 30.083 30.300 -0.051 0.000 0.876 166 R HN 0.256 nan 8.270 nan 0.000 0.457 167 R N 0.927 121.405 120.500 -0.037 0.000 2.115 167 R HA -0.103 4.236 4.340 -0.001 0.000 0.230 167 R C 1.843 178.123 176.300 -0.034 0.000 1.111 167 R CA 1.120 57.194 56.100 -0.044 0.000 0.976 167 R CB -0.099 30.163 30.300 -0.062 0.000 0.870 167 R HN 0.345 nan 8.270 nan 0.000 0.445 168 E N 0.027 120.213 120.200 -0.022 0.000 2.153 168 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 168 E C 1.907 178.522 176.600 0.024 0.000 0.988 168 E CA 1.697 58.097 56.400 0.000 0.000 0.811 168 E CB -0.083 29.615 29.700 -0.003 0.000 0.746 168 E HN 0.452 nan 8.360 nan 0.000 0.466 169 T N -0.796 113.758 114.554 -0.001 0.000 2.977 169 T HA -0.104 4.246 4.350 -0.001 0.000 0.271 169 T C 1.658 176.426 174.700 0.113 0.000 1.105 169 T CA 0.738 62.832 62.100 -0.009 0.000 1.116 169 T CB -0.146 68.665 68.868 -0.095 0.000 0.878 169 T HN 0.107 nan 8.240 nan 0.000 0.509 170 L N -0.215 121.103 121.223 0.159 0.000 2.592 170 L HA 0.441 4.780 4.340 -0.001 0.000 0.227 170 L C 0.543 177.609 176.870 0.326 0.000 1.127 170 L CA -0.069 54.968 54.840 0.329 0.000 0.884 170 L CB -0.073 42.134 42.059 0.246 0.000 1.065 170 L HN 0.275 nan 8.230 nan 0.000 0.457 171 I N 1.111 121.820 120.570 0.231 0.000 2.301 171 I HA 0.207 4.377 4.170 -0.001 0.000 0.292 171 I C 0.685 176.934 176.117 0.221 0.000 1.046 171 I CA -0.257 61.144 61.300 0.168 0.000 1.282 171 I CB 1.200 39.262 38.000 0.103 0.000 1.409 171 I HN -0.027 nan 8.210 nan 0.000 0.484 172 A N 5.547 128.452 122.820 0.143 0.000 2.409 172 A HA 0.590 4.909 4.320 -0.001 0.000 0.262 172 A C 0.397 178.159 177.584 0.297 0.000 1.113 172 A CA -0.530 51.644 52.037 0.229 0.000 0.790 172 A CB 0.198 19.201 19.000 0.005 0.000 1.046 172 A HN 0.720 nan 8.150 nan 0.000 0.496 173 K N 3.104 123.674 120.400 0.284 0.000 2.262 173 K HA 0.381 4.701 4.320 -0.001 0.000 0.282 173 K C 0.249 176.970 176.600 0.202 0.000 1.066 173 K CA -0.482 55.940 56.287 0.225 0.000 0.901 173 K CB 0.246 32.821 32.500 0.126 0.000 1.089 173 K HN 0.893 nan 8.250 nan 0.000 0.476 174 R N 1.134 121.730 120.500 0.160 0.000 2.623 174 R HA 0.350 4.689 4.340 -0.001 0.000 0.271 174 R C 0.183 176.377 176.300 -0.177 0.000 1.043 174 R CA 0.832 56.788 56.100 -0.241 0.000 1.083 174 R CB -0.173 30.008 30.300 -0.198 0.000 0.974 174 R HN 1.024 nan 8.270 nan 0.000 0.436 175 C N 0.503 119.639 119.300 -0.273 0.000 3.276 175 C HA 0.692 5.151 4.460 -0.001 0.000 0.370 175 C C -1.137 173.759 174.990 -0.156 0.000 1.624 175 C CA -1.038 57.892 59.018 -0.147 0.000 1.179 175 C CB 1.416 29.108 27.740 -0.079 0.000 1.909 175 C HN 0.865 nan 8.230 nan 0.000 0.434 176 E N -0.422 119.724 120.200 -0.089 0.000 2.292 176 E HA 0.729 5.079 4.350 -0.001 0.000 0.272 176 E C -1.821 174.757 176.600 -0.038 0.000 0.881 176 E CA -0.453 55.908 56.400 -0.065 0.000 0.754 176 E CB 2.179 31.850 29.700 -0.048 0.000 1.201 176 E HN 0.715 nan 8.360 nan 0.000 0.425 177 V N 5.185 125.086 119.914 -0.021 0.000 2.380 177 V HA 0.270 4.390 4.120 -0.001 0.000 0.286 177 V C -0.933 175.166 176.094 0.007 0.000 1.015 177 V CA -0.601 61.697 62.300 -0.004 0.000 0.834 177 V CB 1.470 33.294 31.823 0.002 0.000 1.009 177 V HN 0.980 nan 8.190 nan 0.000 0.428 178 D N 3.611 124.013 120.400 0.003 0.000 2.716 178 D HA -0.168 4.472 4.640 -0.001 0.000 0.239 178 D C 1.110 177.412 176.300 0.003 0.000 1.125 178 D CA 1.134 55.138 54.000 0.007 0.000 0.681 178 D CB -1.104 39.706 40.800 0.015 0.000 1.070 178 D HN 1.402 nan 8.370 nan 0.000 0.432 179 G N 0.219 109.016 108.800 -0.004 0.000 2.323 179 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.292 179 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.292 179 G C 0.122 175.019 174.900 -0.005 0.000 1.040 179 G CA 1.169 46.264 45.100 -0.008 0.000 0.942 179 G HN 0.734 nan 8.290 nan 0.000 0.506 180 K N -0.252 120.146 120.400 -0.003 0.000 2.422 180 K HA 0.690 5.009 4.320 -0.001 0.000 0.251 180 K C 0.238 176.832 176.600 -0.010 0.000 0.933 180 K CA -0.437 55.855 56.287 0.008 0.000 0.798 180 K CB 1.139 33.660 32.500 0.035 0.000 1.238 180 K HN 0.009 nan 8.250 nan 0.000 0.428 181 T N 2.418 116.967 114.554 -0.008 0.000 2.817 181 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 181 T C -0.355 174.320 174.700 -0.042 0.000 0.958 181 T CA 0.096 62.161 62.100 -0.060 0.000 1.157 181 T CB 0.511 69.358 68.868 -0.035 0.000 0.898 181 T HN 0.647 nan 8.240 nan 0.000 0.536 182 A N 3.328 126.060 122.820 -0.146 0.000 2.469 182 A HA 0.831 5.150 4.320 -0.001 0.000 0.299 182 A C -1.732 175.716 177.584 -0.226 0.000 1.098 182 A CA -0.890 51.106 52.037 -0.068 0.000 0.737 182 A CB 1.370 20.350 19.000 -0.034 0.000 1.312 182 A HN 0.755 nan 8.150 nan 0.000 0.414 183 Y N -0.197 120.147 120.300 0.074 0.000 2.433 183 Y HA 0.554 5.104 4.550 -0.001 0.000 0.337 183 Y C 0.151 176.082 175.900 0.052 0.000 1.026 183 Y CA -0.455 57.705 58.100 0.100 0.000 1.037 183 Y CB 2.028 40.596 38.460 0.180 0.000 1.245 183 Y HN 0.770 nan 8.280 nan 0.000 0.443 184 R N 3.184 123.800 120.500 0.193 0.000 2.265 184 R HA 0.490 4.830 4.340 -0.001 0.000 0.319 184 R C -1.887 174.546 176.300 0.221 0.000 1.006 184 R CA -0.507 55.653 56.100 0.099 0.000 0.880 184 R CB 0.565 30.883 30.300 0.030 0.000 1.077 184 R HN 0.636 nan 8.270 nan 0.000 0.454 185 F N 4.486 124.430 119.950 -0.009 0.000 2.646 185 F HA 0.320 4.846 4.527 -0.001 0.000 0.364 185 F C -1.225 174.666 175.800 0.151 0.000 1.137 185 F CA -1.067 56.995 58.000 0.104 0.000 1.085 185 F CB 0.993 40.116 39.000 0.205 0.000 1.331 185 F HN 0.475 nan 8.300 nan 0.000 0.472 186 D N 6.327 126.593 120.400 -0.224 0.000 2.225 186 D HA 0.405 5.045 4.640 -0.001 0.000 0.248 186 D C -0.073 176.015 176.300 -0.355 0.000 1.096 186 D CA 0.225 54.145 54.000 -0.134 0.000 0.863 186 D CB 1.953 42.788 40.800 0.059 0.000 1.156 186 D HN 0.394 nan 8.370 nan 0.000 0.450 187 I N 2.588 123.082 120.570 -0.126 0.000 2.354 187 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 187 I C 0.274 176.461 176.117 0.116 0.000 0.989 187 I CA -0.747 60.496 61.300 -0.095 0.000 1.188 187 I CB 1.167 39.197 38.000 0.051 0.000 1.342 187 I HN -0.008 nan 8.210 nan 0.000 0.457 188 R N 6.601 127.141 120.500 0.066 0.000 2.320 188 R HA 0.446 4.786 4.340 -0.001 0.000 0.319 188 R C 0.609 177.024 176.300 0.192 0.000 0.969 188 R CA -0.547 55.628 56.100 0.126 0.000 0.857 188 R CB 1.577 31.893 30.300 0.028 0.000 1.160 188 R HN 0.673 nan 8.270 nan 0.000 0.491 189 I N 0.732 121.452 120.570 0.250 0.000 2.226 189 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 189 I C 1.077 177.328 176.117 0.224 0.000 1.100 189 I CA 1.553 63.023 61.300 0.282 0.000 1.374 189 I CB 0.068 38.135 38.000 0.111 0.000 1.057 189 I HN 0.555 nan 8.210 nan 0.000 0.413 190 Q N -0.556 119.319 119.800 0.125 0.000 2.482 190 Q HA 0.454 4.794 4.340 -0.001 0.000 0.286 190 Q C -0.356 175.664 176.000 0.033 0.000 1.007 190 Q CA 0.107 55.954 55.803 0.074 0.000 0.801 190 Q CB 2.279 31.044 28.738 0.045 0.000 1.455 190 Q HN 0.319 nan 8.270 nan 0.000 0.398 191 G N 2.066 110.875 108.800 0.015 0.000 2.499 191 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.232 191 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.232 191 G C -0.636 174.251 174.900 -0.022 0.000 1.251 191 G CA 0.006 45.100 45.100 -0.009 0.000 0.917 191 G HN 0.801 nan 8.290 nan 0.000 0.580 192 E N 1.528 121.705 120.200 -0.038 0.000 2.558 192 E HA 0.360 4.709 4.350 -0.001 0.000 0.255 192 E C 1.390 177.953 176.600 -0.061 0.000 0.968 192 E CA 1.131 57.501 56.400 -0.050 0.000 0.939 192 E CB -0.523 29.142 29.700 -0.059 0.000 0.921 192 E HN 2.425 nan 8.360 nan 0.000 0.477 193 G N 3.999 112.763 108.800 -0.059 0.000 2.225 193 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.267 193 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.267 193 G C 0.092 174.944 174.900 -0.079 0.000 1.024 193 G CA 0.623 45.681 45.100 -0.071 0.000 0.784 193 G HN 0.735 nan 8.290 nan 0.000 0.507 194 E N 0.857 121.021 120.200 -0.060 0.000 2.465 194 E HA 0.259 4.608 4.350 -0.001 0.000 0.260 194 E C 0.713 177.219 176.600 -0.157 0.000 0.980 194 E CA 0.378 56.745 56.400 -0.054 0.000 0.927 194 E CB 0.250 29.948 29.700 -0.004 0.000 0.934 194 E HN 0.263 nan 8.360 nan 0.000 0.459 195 T N 3.371 117.765 114.554 -0.267 0.000 2.919 195 T HA 0.097 4.446 4.350 -0.001 0.000 0.302 195 T C -0.052 174.124 174.700 -0.873 0.000 1.031 195 T CA -0.733 61.057 62.100 -0.517 0.000 1.127 195 T CB 1.014 69.503 68.868 -0.631 0.000 0.952 195 T HN 0.295 nan 8.240 nan 0.000 0.540 196 V N 4.064 123.591 119.914 -0.645 0.000 2.529 196 V HA 0.202 4.321 4.120 -0.001 0.000 0.292 196 V C -0.275 175.216 176.094 -1.005 0.000 1.028 196 V CA 0.213 62.126 62.300 -0.644 0.000 1.074 196 V CB -0.681 30.872 31.823 -0.450 0.000 0.958 196 V HN 0.632 nan 8.190 nan 0.000 0.481 197 F N 4.584 124.319 119.950 -0.358 0.000 2.508 197 F HA 0.734 5.261 4.527 -0.001 0.000 0.325 197 F C -0.212 175.407 175.800 -0.301 0.000 1.090 197 F CA -0.811 57.004 58.000 -0.307 0.000 0.945 197 F CB 1.352 40.273 39.000 -0.132 0.000 1.156 197 F HN 0.242 nan 8.300 nan 0.000 0.463 198 F N 0.407 120.574 119.950 0.361 0.000 2.541 198 F HA 0.512 5.038 4.527 -0.001 0.000 0.331 198 F C -0.328 175.611 175.800 0.232 0.000 1.057 198 F CA -1.120 57.060 58.000 0.299 0.000 0.975 198 F CB 1.279 40.511 39.000 0.387 0.000 1.246 198 F HN 0.276 nan 8.300 nan 0.000 0.484 199 D N 0.928 121.564 120.400 0.393 0.000 2.787 199 D HA 0.569 5.208 4.640 -0.001 0.000 0.246 199 D C -1.250 175.149 176.300 0.165 0.000 1.150 199 D CA -0.182 53.884 54.000 0.110 0.000 0.864 199 D CB 1.294 42.143 40.800 0.082 0.000 1.481 199 D HN 0.290 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.964 119.950 0.023 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 200 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574