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 1sy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH VcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 c N 1.125 119.701 118.600 -0.040 0.000 2.539 2 c HA 0.639 5.209 4.570 0.001 0.000 0.392 2 c C 1.911 176.023 174.090 0.037 0.000 1.269 2 c CA 0.646 56.974 56.329 -0.001 0.000 2.250 2 c CB 0.578 43.097 42.510 0.016 0.000 2.584 2 c HN 1.134 nan 8.230 nan 0.000 0.589 3 T N -2.158 112.427 114.554 0.050 0.000 3.058 3 T HA 0.180 4.530 4.350 0.001 0.000 0.278 3 T C 0.044 174.766 174.700 0.036 0.000 0.974 3 T CA -0.077 62.048 62.100 0.043 0.000 0.893 3 T CB 0.092 68.984 68.868 0.040 0.000 1.138 3 T HN 0.538 nan 8.240 nan 0.000 0.529 4 K N 2.938 123.354 120.400 0.027 0.000 2.206 4 K HA 0.448 4.768 4.320 0.001 0.000 0.264 4 K C -1.027 175.481 176.600 -0.153 0.000 0.967 4 K CA -0.590 55.664 56.287 -0.054 0.000 0.844 4 K CB 1.569 34.024 32.500 -0.074 0.000 1.099 4 K HN 0.100 nan 8.250 nan 0.000 0.441 5 N N 2.004 120.642 118.700 -0.104 0.000 2.645 5 N HA 0.149 4.890 4.740 0.001 0.000 0.233 5 N C -0.953 174.473 175.510 -0.140 0.000 1.058 5 N CA -0.255 52.727 53.050 -0.114 0.000 0.942 5 N CB 0.417 38.873 38.487 -0.051 0.000 1.210 5 N HN 0.592 nan 8.380 nan 0.000 0.512 6 A N 3.827 126.491 122.820 -0.259 0.000 2.425 6 A HA 0.332 4.652 4.320 0.001 0.000 0.249 6 A C 0.227 177.767 177.584 -0.074 0.000 1.084 6 A CA -0.296 51.647 52.037 -0.157 0.000 0.781 6 A CB 0.134 19.009 19.000 -0.208 0.000 1.019 6 A HN 0.595 nan 8.150 nan 0.000 0.490 7 I N 1.956 122.511 120.570 -0.025 0.000 2.342 7 I HA 0.351 4.521 4.170 0.001 0.000 0.291 7 I C 1.034 177.136 176.117 -0.024 0.000 1.010 7 I CA -0.243 61.042 61.300 -0.024 0.000 1.308 7 I CB 0.492 38.489 38.000 -0.005 0.000 1.400 7 I HN 0.732 nan 8.210 nan 0.000 0.488 8 A N 6.215 128.999 122.820 -0.060 0.000 2.386 8 A HA 0.122 4.442 4.320 0.001 0.000 0.248 8 A C 0.503 178.065 177.584 -0.036 0.000 1.082 8 A CA -0.304 51.674 52.037 -0.099 0.000 0.789 8 A CB 0.148 19.050 19.000 -0.163 0.000 1.025 8 A HN 0.792 nan 8.150 nan 0.000 0.490 9 Q N 0.861 120.639 119.800 -0.036 0.000 2.283 9 Q HA 0.049 4.389 4.340 0.001 0.000 0.301 9 Q C -0.351 175.702 176.000 0.089 0.000 1.063 9 Q CA 0.397 56.233 55.803 0.055 0.000 0.952 9 Q CB 0.194 28.979 28.738 0.078 0.000 1.166 9 Q HN 0.715 nan 8.270 nan 0.000 0.381 10 T N 3.536 118.141 114.554 0.085 0.000 2.867 10 T HA 0.221 4.571 4.350 0.001 0.000 0.297 10 T C 0.875 175.636 174.700 0.102 0.000 0.989 10 T CA 0.803 62.953 62.100 0.082 0.000 1.159 10 T CB 0.313 69.221 68.868 0.066 0.000 0.928 10 T HN 0.942 nan 8.240 nan 0.000 0.538 11 G N 3.080 111.943 108.800 0.105 0.000 2.160 11 G HA2 -0.262 3.698 3.960 0.001 0.000 0.251 11 G HA3 -0.262 3.698 3.960 0.001 0.000 0.251 11 G C 0.071 175.048 174.900 0.128 0.000 1.008 11 G CA -0.245 44.913 45.100 0.097 0.000 0.724 11 G HN 0.784 nan 8.290 nan 0.000 0.514 12 F N 1.355 121.315 119.950 0.017 0.000 2.623 12 F HA 0.337 4.864 4.527 0.001 0.000 0.383 12 F C 0.496 176.332 175.800 0.059 0.000 1.077 12 F CA -0.658 57.353 58.000 0.017 0.000 1.268 12 F CB 0.579 39.593 39.000 0.022 0.000 1.053 12 F HN 0.125 nan 8.300 nan 0.000 0.571 13 N N 6.284 124.617 118.700 -0.611 0.000 2.678 13 N HA 0.061 4.802 4.740 0.001 0.000 0.231 13 N C 0.776 175.822 175.510 -0.773 0.000 1.038 13 N CA -0.250 52.510 53.050 -0.484 0.000 0.932 13 N CB 0.651 39.013 38.487 -0.208 0.000 1.176 13 N HN 0.832 nan 8.380 nan 0.000 0.511 14 K N 1.866 121.891 120.400 -0.625 0.000 2.097 14 K HA -0.083 4.238 4.320 0.001 0.000 0.205 14 K C 0.225 176.910 176.600 0.142 0.000 1.050 14 K CA 1.091 57.245 56.287 -0.223 0.000 0.938 14 K CB 0.159 32.797 32.500 0.229 0.000 0.718 14 K HN 0.138 nan 8.250 nan 0.000 0.442 15 D N 1.270 121.705 120.400 0.058 0.000 2.178 15 D HA -0.063 4.578 4.640 0.001 0.000 0.202 15 D C 1.681 178.034 176.300 0.088 0.000 0.974 15 D CA 1.048 55.111 54.000 0.106 0.000 0.841 15 D CB 0.068 40.899 40.800 0.051 0.000 0.953 15 D HN 0.316 nan 8.370 nan 0.000 0.478 16 K N -0.551 119.867 120.400 0.030 0.000 2.062 16 K HA -0.124 4.197 4.320 0.001 0.000 0.205 16 K C 2.078 178.735 176.600 0.095 0.000 1.051 16 K CA 0.551 56.860 56.287 0.035 0.000 0.941 16 K CB -0.141 32.366 32.500 0.013 0.000 0.719 16 K HN 0.177 nan 8.250 nan 0.000 0.440 17 Y N 0.375 120.675 120.300 0.001 0.000 2.163 17 Y HA -0.123 4.428 4.550 0.001 0.000 0.288 17 Y C 0.712 176.621 175.900 0.016 0.000 1.136 17 Y CA 1.290 59.441 58.100 0.084 0.000 1.147 17 Y CB 0.111 38.572 38.460 0.001 0.000 0.987 17 Y HN -0.139 nan 8.280 nan 0.000 0.509 18 F N 2.043 122.180 119.950 0.311 0.000 2.733 18 F HA 0.149 4.676 4.527 0.000 0.000 0.344 18 F C 0.842 176.682 175.800 0.066 0.000 1.179 18 F CA -0.404 57.710 58.000 0.189 0.000 1.316 18 F CB -0.705 38.416 39.000 0.202 0.000 1.577 18 F HN 0.238 nan 8.300 nan 0.000 0.591 19 N N -0.181 118.580 118.700 0.102 0.000 2.230 19 N HA 0.153 4.894 4.740 0.001 0.000 0.202 19 N C 1.490 176.993 175.510 -0.013 0.000 1.119 19 N CA 0.586 53.652 53.050 0.026 0.000 0.851 19 N CB 0.357 38.820 38.487 -0.039 0.000 0.990 19 N HN 0.427 nan 8.380 nan 0.000 0.497 20 G N -0.285 108.517 108.800 0.004 0.000 2.176 20 G HA2 -0.290 3.670 3.960 0.001 0.000 0.253 20 G HA3 -0.290 3.670 3.960 0.001 0.000 0.253 20 G C -0.312 174.533 174.900 -0.092 0.000 0.979 20 G CA 0.375 45.465 45.100 -0.017 0.000 0.641 20 G HN 0.623 nan 8.290 nan 0.000 0.530 21 D N -0.406 119.882 120.400 -0.186 0.000 2.432 21 D HA 0.584 5.224 4.640 0.001 0.000 0.258 21 D C 0.732 176.808 176.300 -0.374 0.000 1.146 21 D CA -0.342 53.492 54.000 -0.278 0.000 1.015 21 D CB 1.475 42.066 40.800 -0.349 0.000 1.107 21 D HN 0.190 nan 8.370 nan 0.000 0.529 22 V N 1.380 121.040 119.914 -0.422 0.000 2.567 22 V HA 0.313 4.434 4.120 0.001 0.000 0.289 22 V C -0.471 175.210 176.094 -0.687 0.000 1.049 22 V CA -0.375 61.626 62.300 -0.499 0.000 0.969 22 V CB 1.042 32.540 31.823 -0.541 0.000 0.995 22 V HN 0.465 nan 8.190 nan 0.000 0.471 23 W N 2.951 123.934 121.300 -0.529 0.000 2.587 23 W HA 0.629 5.290 4.660 0.002 0.000 0.324 23 W C -0.932 175.251 176.519 -0.561 0.000 1.040 23 W CA -0.532 56.548 57.345 -0.442 0.000 1.222 23 W CB 1.388 30.664 29.460 -0.307 0.000 1.381 23 W HN 0.447 nan 8.180 nan 0.000 0.483 24 Y N 1.775 122.132 120.300 0.095 0.000 2.360 24 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 24 Y C 0.316 176.253 175.900 0.060 0.000 1.039 24 Y CA -1.274 56.791 58.100 -0.059 0.000 1.109 24 Y CB 0.853 39.204 38.460 -0.183 0.000 1.201 24 Y HN -0.032 nan 8.280 nan 0.000 0.458 25 V N 3.064 123.091 119.914 0.189 0.000 2.470 25 V HA 0.031 4.151 4.120 0.001 0.000 0.276 25 V C 0.876 177.122 176.094 0.252 0.000 1.040 25 V CA 0.612 63.028 62.300 0.194 0.000 1.008 25 V CB 0.623 32.524 31.823 0.131 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.381 115.088 114.554 0.256 0.000 3.040 26 T HA 0.209 4.560 4.350 0.001 0.000 0.252 26 T C 0.167 175.032 174.700 0.275 0.000 1.064 26 T CA 0.126 62.373 62.100 0.245 0.000 1.110 26 T CB 0.170 69.163 68.868 0.209 0.000 0.921 26 T HN 0.645 nan 8.240 nan 0.000 0.480 27 D N -0.029 120.573 120.400 0.337 0.000 2.736 27 D HA 0.554 5.195 4.640 0.001 0.000 0.223 27 D C -1.630 174.979 176.300 0.515 0.000 1.231 27 D CA -0.839 53.372 54.000 0.351 0.000 0.818 27 D CB 1.646 42.661 40.800 0.358 0.000 1.587 27 D HN 0.468 nan 8.370 nan 0.000 0.463 28 Y N -0.260 120.217 120.300 0.295 0.000 2.597 28 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 28 Y C -2.106 173.641 175.900 -0.254 0.000 1.097 28 Y CA -1.512 56.663 58.100 0.124 0.000 1.037 28 Y CB 1.136 39.607 38.460 0.019 0.000 1.305 28 Y HN 0.362 nan 8.280 nan 0.000 0.463 29 L N 3.268 124.248 121.223 -0.405 0.000 2.415 29 L HA 0.475 4.815 4.340 0.001 0.000 0.268 29 L C -1.494 175.294 176.870 -0.135 0.000 0.984 29 L CA -0.303 54.193 54.840 -0.573 0.000 0.853 29 L CB 1.196 42.507 42.059 -1.247 0.000 1.215 29 L HN 0.820 nan 8.230 nan 0.000 0.419 30 D N 4.180 124.552 120.400 -0.046 0.000 2.313 30 D HA 0.222 4.863 4.640 0.001 0.000 0.239 30 D C 0.982 177.259 176.300 -0.038 0.000 1.142 30 D CA -0.144 53.841 54.000 -0.025 0.000 0.847 30 D CB 1.259 42.066 40.800 0.012 0.000 1.082 30 D HN 0.616 nan 8.370 nan 0.000 0.480 31 L N 2.156 123.367 121.223 -0.020 0.000 2.376 31 L HA 0.035 4.375 4.340 0.001 0.000 0.219 31 L C 0.796 177.657 176.870 -0.015 0.000 1.133 31 L CA 0.715 55.556 54.840 0.003 0.000 0.816 31 L CB -0.066 42.022 42.059 0.048 0.000 0.933 31 L HN 0.356 nan 8.230 nan 0.000 0.449 32 E N -0.402 119.779 120.200 -0.032 0.000 2.166 32 E HA 0.171 4.521 4.350 0.001 0.000 0.275 32 E C -1.465 175.116 176.600 -0.031 0.000 0.941 32 E CA -1.921 54.460 56.400 -0.031 0.000 0.784 32 E CB 1.695 31.371 29.700 -0.039 0.000 1.115 32 E HN -0.190 nan 8.360 nan 0.000 0.399 33 P HA -0.219 nan 4.420 nan 0.000 0.216 33 P C -0.398 176.889 177.300 -0.023 0.000 1.151 33 P CA 1.564 64.650 63.100 -0.023 0.000 0.953 33 P CB 0.183 31.871 31.700 -0.019 0.000 0.789 34 D N -1.034 119.351 120.400 -0.026 0.000 2.607 34 D HA 0.097 4.737 4.640 0.001 0.000 0.318 34 D C 0.281 176.557 176.300 -0.040 0.000 1.212 34 D CA -0.180 53.804 54.000 -0.026 0.000 0.861 34 D CB 0.089 40.877 40.800 -0.019 0.000 1.064 34 D HN 0.063 nan 8.370 nan 0.000 0.500 35 D N -0.296 120.071 120.400 -0.055 0.000 2.216 35 D HA -0.012 4.629 4.640 0.001 0.000 0.208 35 D C 1.223 177.465 176.300 -0.096 0.000 0.960 35 D CA 0.846 54.799 54.000 -0.079 0.000 0.861 35 D CB 1.123 41.862 40.800 -0.101 0.000 0.985 35 D HN 0.283 nan 8.370 nan 0.000 0.493 36 V N -1.701 118.153 119.914 -0.100 0.000 3.040 36 V HA 0.610 4.731 4.120 0.001 0.000 0.312 36 V C -2.807 173.254 176.094 -0.055 0.000 1.115 36 V CA -2.086 60.130 62.300 -0.141 0.000 0.998 36 V CB 1.785 33.418 31.823 -0.316 0.000 1.042 36 V HN -0.271 nan 8.190 nan 0.000 0.433 37 P HA 0.358 nan 4.420 nan 0.000 0.272 37 P C -0.199 177.178 177.300 0.127 0.000 1.254 37 P CA -0.285 62.860 63.100 0.076 0.000 0.795 37 P CB 0.453 32.244 31.700 0.151 0.000 1.022 38 K N -0.390 120.093 120.400 0.137 0.000 2.137 38 K HA 0.079 4.399 4.320 0.001 0.000 0.202 38 K C 0.480 177.232 176.600 0.254 0.000 1.052 38 K CA 1.071 57.464 56.287 0.177 0.000 0.961 38 K CB 0.006 32.554 32.500 0.080 0.000 0.741 38 K HN 0.219 nan 8.250 nan 0.000 0.452 39 R N 0.827 121.440 120.500 0.187 0.000 2.215 39 R HA 0.361 4.701 4.340 0.001 0.000 0.336 39 R C -1.167 175.246 176.300 0.189 0.000 0.996 39 R CA -0.409 55.787 56.100 0.160 0.000 0.847 39 R CB 0.337 30.677 30.300 0.066 0.000 1.127 39 R HN 0.090 nan 8.270 nan 0.000 0.465 40 Y N 0.251 120.577 120.300 0.043 0.000 2.656 40 Y HA 0.389 4.940 4.550 0.001 0.000 0.334 40 Y C -1.108 174.781 175.900 -0.018 0.000 1.179 40 Y CA -0.547 57.520 58.100 -0.054 0.000 1.050 40 Y CB 1.927 40.287 38.460 -0.167 0.000 1.308 40 Y HN 0.607 nan 8.280 nan 0.000 0.456 41 c N 2.047 120.580 118.600 -0.112 0.000 2.994 41 c HA 1.014 5.585 4.570 0.001 0.000 0.305 41 c C -0.852 173.279 174.090 0.068 0.000 1.251 41 c CA -0.660 55.734 56.329 0.108 0.000 1.478 41 c CB 1.207 43.793 42.510 0.127 0.000 1.922 41 c HN 0.929 nan 8.230 nan 0.000 0.472 42 A N 0.867 123.783 122.820 0.159 0.000 2.574 42 A HA 1.023 5.343 4.320 0.001 0.000 0.297 42 A C -1.111 176.550 177.584 0.128 0.000 1.062 42 A CA 0.162 52.182 52.037 -0.029 0.000 0.686 42 A CB 1.370 20.167 19.000 -0.339 0.000 1.285 42 A HN 2.135 nan 8.150 nan 0.000 0.403 43 A N 0.222 123.095 122.820 0.088 0.000 2.609 43 A HA 0.924 5.245 4.320 0.001 0.000 0.291 43 A C -1.375 176.195 177.584 -0.024 0.000 1.096 43 A CA -0.130 51.902 52.037 -0.008 0.000 0.684 43 A CB 1.160 20.098 19.000 -0.103 0.000 1.282 43 A HN 2.375 nan 8.150 nan 0.000 0.412 44 L N -2.627 118.551 121.223 -0.074 0.000 2.479 44 L HA 1.054 5.395 4.340 0.001 0.000 0.255 44 L C -0.432 176.419 176.870 -0.031 0.000 1.026 44 L CA -0.623 54.210 54.840 -0.011 0.000 0.842 44 L CB 1.627 43.676 42.059 -0.016 0.000 1.444 44 L HN 1.590 nan 8.230 nan 0.000 0.409 45 A N 0.662 123.496 122.820 0.022 0.000 2.386 45 A HA 1.028 5.348 4.320 0.001 0.000 0.311 45 A C -0.773 176.866 177.584 0.092 0.000 1.068 45 A CA -0.048 51.992 52.037 0.004 0.000 0.743 45 A CB 1.604 20.593 19.000 -0.017 0.000 1.258 45 A HN 1.668 nan 8.150 nan 0.000 0.429 46 A N 1.003 123.885 122.820 0.105 0.000 2.374 46 A HA 0.956 5.277 4.320 0.001 0.000 0.305 46 A C -0.034 177.733 177.584 0.305 0.000 1.053 46 A CA 0.060 52.261 52.037 0.273 0.000 0.726 46 A CB 1.453 20.617 19.000 0.273 0.000 1.229 46 A HN 2.438 nan 8.150 nan 0.000 0.431 47 G N -0.256 108.755 108.800 0.351 0.000 2.495 47 G HA2 0.556 4.516 3.960 0.001 0.000 0.294 47 G HA3 0.556 4.516 3.960 0.001 0.000 0.294 47 G C -1.083 173.901 174.900 0.140 0.000 1.397 47 G CA -0.342 44.903 45.100 0.243 0.000 0.790 47 G HN 0.736 nan 8.290 nan 0.000 0.486 48 T N 0.614 115.219 114.554 0.085 0.000 2.767 48 T HA 0.674 5.025 4.350 0.001 0.000 0.284 48 T C 0.028 174.747 174.700 0.032 0.000 0.973 48 T CA 0.318 62.436 62.100 0.030 0.000 0.996 48 T CB 1.324 70.201 68.868 0.015 0.000 0.927 48 T HN 1.276 nan 8.240 nan 0.000 0.456 49 A N 2.569 125.405 122.820 0.025 0.000 2.332 49 A HA 0.673 4.994 4.320 0.001 0.000 0.300 49 A C 0.613 178.207 177.584 0.016 0.000 1.153 49 A CA -0.697 51.355 52.037 0.024 0.000 0.764 49 A CB 0.792 19.811 19.000 0.032 0.000 1.174 49 A HN 0.963 nan 8.150 nan 0.000 0.467 50 S N 1.788 117.495 115.700 0.013 0.000 3.550 50 S HA -0.083 4.387 4.470 0.001 0.000 0.372 50 S C 1.529 176.133 174.600 0.007 0.000 0.966 50 S CA 1.777 59.983 58.200 0.009 0.000 1.229 50 S CB -1.314 61.892 63.200 0.010 0.000 0.917 50 S HN 2.947 nan 8.310 nan 0.000 0.496 51 G N -0.048 108.755 108.800 0.005 0.000 2.179 51 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 51 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 51 G C -0.190 174.706 174.900 -0.006 0.000 0.977 51 G CA 0.691 45.791 45.100 0.000 0.000 0.641 51 G HN 0.701 nan 8.290 nan 0.000 0.533 52 K N 0.060 120.457 120.400 -0.005 0.000 2.206 52 K HA 0.606 4.927 4.320 0.001 0.000 0.264 52 K C -0.182 176.404 176.600 -0.024 0.000 0.967 52 K CA -1.164 55.117 56.287 -0.010 0.000 0.844 52 K CB 2.246 34.748 32.500 0.004 0.000 1.099 52 K HN 0.157 nan 8.250 nan 0.000 0.441 53 L N 3.503 124.688 121.223 -0.064 0.000 2.410 53 L HA 0.135 4.475 4.340 0.001 0.000 0.273 53 L C -0.287 176.557 176.870 -0.043 0.000 1.144 53 L CA 0.889 55.648 54.840 -0.135 0.000 0.863 53 L CB 0.161 42.048 42.059 -0.285 0.000 1.140 53 L HN 0.341 nan 8.230 nan 0.000 0.463 54 K N 4.260 124.676 120.400 0.027 0.000 2.477 54 K HA 0.507 4.828 4.320 0.001 0.000 0.255 54 K C -1.340 175.386 176.600 0.210 0.000 0.952 54 K CA -0.698 55.656 56.287 0.113 0.000 0.826 54 K CB 2.250 34.811 32.500 0.100 0.000 1.331 54 K HN 0.580 nan 8.250 nan 0.000 0.437 55 E N 0.581 120.925 120.200 0.240 0.000 2.290 55 E HA 0.589 4.939 4.350 0.001 0.000 0.274 55 E C -1.689 175.062 176.600 0.252 0.000 0.889 55 E CA -0.661 55.905 56.400 0.276 0.000 0.760 55 E CB 1.842 31.755 29.700 0.355 0.000 1.206 55 E HN 0.659 nan 8.360 nan 0.000 0.419 56 A N 4.935 127.881 122.820 0.210 0.000 2.317 56 A HA 0.745 5.066 4.320 0.001 0.000 0.327 56 A C -1.104 176.607 177.584 0.212 0.000 1.178 56 A CA -0.595 51.574 52.037 0.219 0.000 0.817 56 A CB 0.600 19.710 19.000 0.183 0.000 1.189 56 A HN 0.606 nan 8.150 nan 0.000 0.489 57 L N 1.248 122.624 121.223 0.255 0.000 2.354 57 L HA 0.590 4.931 4.340 0.001 0.000 0.264 57 L C -1.123 175.896 176.870 0.248 0.000 1.008 57 L CA -0.818 54.139 54.840 0.195 0.000 0.819 57 L CB 2.111 44.269 42.059 0.165 0.000 1.339 57 L HN 0.798 nan 8.230 nan 0.000 0.420 58 Y N 0.723 120.981 120.300 -0.070 0.000 2.406 58 Y HA 0.557 5.108 4.550 0.001 0.000 0.340 58 Y C -1.198 174.511 175.900 -0.319 0.000 0.975 58 Y CA -0.644 57.268 58.100 -0.314 0.000 1.056 58 Y CB 1.358 39.642 38.460 -0.294 0.000 1.210 58 Y HN 0.517 nan 8.280 nan 0.000 0.448 59 H N 4.721 123.074 119.070 -1.195 0.000 2.572 59 H HA 0.520 5.077 4.556 0.001 0.000 0.359 59 H C -1.937 172.568 175.328 -1.372 0.000 1.134 59 H CA -0.751 54.622 56.048 -1.126 0.000 1.187 59 H CB 1.863 30.842 29.762 -1.304 0.000 1.597 59 H HN 0.625 nan 8.280 nan 0.000 0.524 60 Y N 1.582 121.199 120.300 -1.138 0.000 2.401 60 Y HA 0.207 4.758 4.550 0.001 0.000 0.330 60 Y C -1.605 173.734 175.900 -0.935 0.000 1.071 60 Y CA -0.988 56.573 58.100 -0.898 0.000 1.049 60 Y CB 1.569 39.630 38.460 -0.666 0.000 1.239 60 Y HN 0.642 nan 8.280 nan 0.000 0.437 61 D N 8.442 128.086 120.400 -1.259 0.000 2.359 61 D HA 0.296 4.936 4.640 0.001 0.000 0.230 61 D C -2.024 173.657 176.300 -1.031 0.000 1.118 61 D CA -2.368 51.034 54.000 -0.998 0.000 0.844 61 D CB 2.147 42.593 40.800 -0.590 0.000 1.059 61 D HN 0.367 nan 8.370 nan 0.000 0.493 62 P HA -0.072 nan 4.420 nan 0.000 0.233 62 P C 0.872 178.029 177.300 -0.238 0.000 1.167 62 P CA 0.470 63.340 63.100 -0.383 0.000 0.770 62 P CB 0.708 32.370 31.700 -0.063 0.000 0.837 63 K N -0.157 120.108 120.400 -0.225 0.000 2.099 63 K HA 0.026 4.346 4.320 0.001 0.000 0.203 63 K C 2.109 178.626 176.600 -0.139 0.000 1.047 63 K CA 1.871 58.080 56.287 -0.129 0.000 0.963 63 K CB -1.249 31.201 32.500 -0.083 0.000 0.759 63 K HN 0.254 nan 8.250 nan 0.000 0.451 64 T N -1.365 113.076 114.554 -0.188 0.000 3.067 64 T HA 0.009 4.359 4.350 0.001 0.000 0.257 64 T C 0.728 175.332 174.700 -0.161 0.000 1.105 64 T CA 0.242 62.257 62.100 -0.141 0.000 1.104 64 T CB 0.071 68.871 68.868 -0.114 0.000 0.925 64 T HN 0.266 nan 8.240 nan 0.000 0.498 65 Q N 0.152 119.763 119.800 -0.315 0.000 2.424 65 Q HA -0.179 4.161 4.340 0.001 0.000 0.234 65 Q C -0.512 175.363 176.000 -0.207 0.000 0.748 65 Q CA 0.878 56.507 55.803 -0.290 0.000 1.286 65 Q CB -2.226 26.515 28.738 0.004 0.000 1.494 65 Q HN 0.689 nan 8.270 nan 0.000 0.683 66 D N 0.884 121.142 120.400 -0.238 0.000 2.487 66 D HA 0.131 4.772 4.640 0.001 0.000 0.243 66 D C -0.593 175.652 176.300 -0.091 0.000 1.154 66 D CA 1.104 55.057 54.000 -0.079 0.000 0.876 66 D CB 0.681 41.469 40.800 -0.019 0.000 1.161 66 D HN 0.035 nan 8.370 nan 0.000 0.478 67 T N 4.190 118.800 114.554 0.094 0.000 2.921 67 T HA 0.608 4.959 4.350 0.001 0.000 0.297 67 T C -0.926 173.877 174.700 0.172 0.000 1.013 67 T CA -0.659 61.471 62.100 0.050 0.000 0.990 67 T CB 0.519 69.518 68.868 0.219 0.000 1.023 67 T HN 0.333 nan 8.240 nan 0.000 0.447 68 F N 0.200 120.096 119.950 -0.089 0.000 2.641 68 F HA 0.774 5.302 4.527 0.001 0.000 0.308 68 F C -1.962 173.824 175.800 -0.025 0.000 1.105 68 F CA -1.656 56.353 58.000 0.014 0.000 0.964 68 F CB 0.887 39.883 39.000 -0.006 0.000 1.294 68 F HN 0.423 nan 8.300 nan 0.000 0.442 69 Y N 0.372 120.866 120.300 0.324 0.000 2.487 69 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 69 Y C -0.749 175.330 175.900 0.298 0.000 1.076 69 Y CA -0.494 57.780 58.100 0.290 0.000 1.115 69 Y CB 2.101 40.709 38.460 0.247 0.000 1.235 69 Y HN 0.669 nan 8.280 nan 0.000 0.468 70 D N 0.105 120.770 120.400 0.442 0.000 2.596 70 D HA 0.609 5.249 4.640 0.001 0.000 0.234 70 D C -1.671 174.833 176.300 0.340 0.000 1.181 70 D CA -0.582 53.642 54.000 0.374 0.000 0.856 70 D CB 2.855 43.860 40.800 0.342 0.000 1.498 70 D HN 0.281 nan 8.370 nan 0.000 0.446 71 V N 0.478 120.581 119.914 0.315 0.000 2.841 71 V HA 0.785 4.905 4.120 0.001 0.000 0.310 71 V C -1.456 174.805 176.094 0.278 0.000 1.090 71 V CA -0.139 62.322 62.300 0.268 0.000 0.930 71 V CB 2.032 33.972 31.823 0.196 0.000 1.014 71 V HN 0.655 nan 8.190 nan 0.000 0.425 72 S N 4.067 119.922 115.700 0.259 0.000 2.541 72 S HA 0.504 4.975 4.470 0.001 0.000 0.280 72 S C -1.125 173.567 174.600 0.154 0.000 1.112 72 S CA -0.598 57.733 58.200 0.219 0.000 0.925 72 S CB 1.899 65.245 63.200 0.243 0.000 1.067 72 S HN 0.811 nan 8.310 nan 0.000 0.479 73 E N 2.241 122.503 120.200 0.104 0.000 2.289 73 E HA 0.307 4.657 4.350 0.001 0.000 0.278 73 E C -0.974 175.662 176.600 0.061 0.000 1.032 73 E CA -0.193 56.248 56.400 0.068 0.000 0.854 73 E CB 0.593 30.317 29.700 0.040 0.000 1.046 73 E HN 0.504 nan 8.360 nan 0.000 0.409 74 L N 3.586 124.839 121.223 0.050 0.000 2.325 74 L HA 0.266 4.607 4.340 0.001 0.000 0.279 74 L C 0.369 177.263 176.870 0.040 0.000 1.054 74 L CA -0.748 54.126 54.840 0.057 0.000 0.804 74 L CB 1.140 43.222 42.059 0.038 0.000 1.200 74 L HN 0.275 nan 8.230 nan 0.000 0.436 75 Q N 1.901 121.735 119.800 0.057 0.000 2.306 75 Q HA 0.487 4.828 4.340 0.001 0.000 0.265 75 Q C -0.782 175.267 176.000 0.082 0.000 1.022 75 Q CA -0.755 55.071 55.803 0.039 0.000 0.853 75 Q CB 2.818 31.548 28.738 -0.014 0.000 1.327 75 Q HN 0.319 nan 8.270 nan 0.000 0.449 76 V N 2.908 122.850 119.914 0.047 0.000 2.432 76 V HA 0.143 4.263 4.120 0.001 0.000 0.275 76 V C 0.927 176.946 176.094 -0.126 0.000 1.043 76 V CA -0.292 61.988 62.300 -0.034 0.000 0.925 76 V CB 1.230 33.063 31.823 0.017 0.000 0.985 76 V HN 0.679 nan 8.190 nan 0.000 0.466 77 E N 2.448 122.508 120.200 -0.234 0.000 2.162 77 E HA 0.138 4.489 4.350 0.001 0.000 0.193 77 E C 0.687 177.182 176.600 -0.176 0.000 0.953 77 E CA 0.809 57.101 56.400 -0.181 0.000 0.849 77 E CB 0.586 30.180 29.700 -0.176 0.000 0.810 77 E HN 0.828 nan 8.360 nan 0.000 0.470 78 S N -0.583 114.964 115.700 -0.254 0.000 2.636 78 S HA 0.329 4.800 4.470 0.001 0.000 0.266 78 S C -0.938 173.520 174.600 -0.236 0.000 1.147 78 S CA -1.023 57.068 58.200 -0.181 0.000 0.815 78 S CB 1.030 64.149 63.200 -0.134 0.000 1.119 78 S HN 0.032 nan 8.310 nan 0.000 0.470 79 L N 2.188 123.354 121.223 -0.094 0.000 2.534 79 L HA 0.522 4.862 4.340 0.001 0.000 0.271 79 L C 1.391 178.212 176.870 -0.082 0.000 1.178 79 L CA 2.377 57.230 54.840 0.021 0.000 0.907 79 L CB -0.456 41.684 42.059 0.135 0.000 1.164 79 L HN 1.680 nan 8.230 nan 0.000 0.482 80 G N 3.052 111.778 108.800 -0.123 0.000 2.176 80 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 80 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 80 G C 0.402 174.949 174.900 -0.588 0.000 0.979 80 G CA 0.235 45.035 45.100 -0.500 0.000 0.641 80 G HN 0.569 nan 8.290 nan 0.000 0.530 81 K N -0.083 119.774 120.400 -0.905 0.000 2.507 81 K HA 0.603 4.923 4.320 0.001 0.000 0.252 81 K C -1.363 174.580 176.600 -1.095 0.000 0.943 81 K CA -0.531 55.305 56.287 -0.752 0.000 0.808 81 K CB 1.570 33.836 32.500 -0.389 0.000 1.142 81 K HN 0.206 nan 8.250 nan 0.000 0.426 82 Y N -0.335 119.688 120.300 -0.461 0.000 2.545 82 Y HA 0.355 4.906 4.550 0.002 0.000 0.348 82 Y C 0.262 176.011 175.900 -0.252 0.000 1.002 82 Y CA -0.854 56.998 58.100 -0.412 0.000 1.039 82 Y CB 2.374 40.464 38.460 -0.617 0.000 1.271 82 Y HN 0.284 nan 8.280 nan 0.000 0.467 83 T N 1.940 116.506 114.554 0.020 0.000 2.807 83 T HA 0.759 5.110 4.350 0.001 0.000 0.279 83 T C -0.865 173.842 174.700 0.010 0.000 0.993 83 T CA -0.726 61.395 62.100 0.036 0.000 0.970 83 T CB 1.087 69.944 68.868 -0.018 0.000 0.950 83 T HN 0.717 nan 8.240 nan 0.000 0.441 84 A N 3.557 126.330 122.820 -0.078 0.000 2.310 84 A HA 0.540 4.861 4.320 0.001 0.000 0.304 84 A C -0.185 177.402 177.584 0.004 0.000 1.231 84 A CA -0.838 51.093 52.037 -0.178 0.000 0.799 84 A CB 0.252 18.768 19.000 -0.808 0.000 1.162 84 A HN 0.893 nan 8.150 nan 0.000 0.486 85 N N 2.466 121.198 118.700 0.054 0.000 2.439 85 N HA 0.434 5.174 4.740 0.001 0.000 0.243 85 N C -0.614 174.952 175.510 0.095 0.000 1.088 85 N CA -0.203 52.868 53.050 0.035 0.000 0.940 85 N CB 0.444 38.919 38.487 -0.020 0.000 1.180 85 N HN 0.650 nan 8.380 nan 0.000 0.505 86 F N 1.169 121.221 119.950 0.171 0.000 2.375 86 F HA 0.428 4.955 4.527 0.000 0.000 0.333 86 F C 0.280 176.176 175.800 0.159 0.000 1.104 86 F CA -1.186 56.940 58.000 0.209 0.000 1.149 86 F CB 0.631 39.824 39.000 0.321 0.000 1.190 86 F HN 0.156 nan 8.300 nan 0.000 0.533 87 K N 2.631 123.238 120.400 0.345 0.000 2.292 87 K HA 0.404 4.724 4.320 0.001 0.000 0.257 87 K C -1.171 175.621 176.600 0.320 0.000 0.940 87 K CA -0.977 55.462 56.287 0.253 0.000 0.811 87 K CB 2.153 34.742 32.500 0.147 0.000 1.120 87 K HN 0.824 nan 8.250 nan 0.000 0.428 88 K N 2.965 123.540 120.400 0.292 0.000 2.322 88 K HA 0.154 4.475 4.320 0.001 0.000 0.283 88 K C -0.404 176.325 176.600 0.215 0.000 1.042 88 K CA -0.577 55.870 56.287 0.267 0.000 0.958 88 K CB 0.805 33.427 32.500 0.203 0.000 0.984 88 K HN 0.626 nan 8.250 nan 0.000 0.473 89 V N 0.414 120.474 119.914 0.243 0.000 3.040 89 V HA 0.422 4.543 4.120 0.001 0.000 0.312 89 V C -0.671 175.548 176.094 0.207 0.000 1.115 89 V CA -1.177 61.234 62.300 0.186 0.000 0.998 89 V CB 1.619 33.535 31.823 0.154 0.000 1.042 89 V HN 0.933 nan 8.190 nan 0.000 0.433 90 D N 1.471 121.947 120.400 0.127 0.000 2.414 90 D HA 0.143 4.784 4.640 0.001 0.000 0.251 90 D C 1.095 177.346 176.300 -0.082 0.000 1.252 90 D CA 0.034 54.093 54.000 0.097 0.000 0.999 90 D CB 0.604 41.445 40.800 0.069 0.000 1.093 90 D HN 0.852 nan 8.370 nan 0.000 0.515 91 K N -0.379 119.874 120.400 -0.244 0.000 2.360 91 K HA -0.139 4.182 4.320 0.001 0.000 0.201 91 K C 0.574 176.961 176.600 -0.355 0.000 1.046 91 K CA 1.178 57.061 56.287 -0.674 0.000 0.945 91 K CB -0.531 31.652 32.500 -0.529 0.000 0.750 91 K HN 0.397 nan 8.250 nan 0.000 0.464 92 N N 0.113 118.713 118.700 -0.167 0.000 2.336 92 N HA 0.086 4.827 4.740 0.001 0.000 0.189 92 N C 0.297 175.775 175.510 -0.053 0.000 1.113 92 N CA 0.192 53.185 53.050 -0.095 0.000 0.858 92 N CB 0.881 39.337 38.487 -0.052 0.000 0.970 92 N HN 0.477 nan 8.380 nan 0.000 0.471 93 G N 0.774 109.548 108.800 -0.043 0.000 2.157 93 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 93 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 93 G C -0.424 174.494 174.900 0.030 0.000 0.979 93 G CA -0.528 44.576 45.100 0.008 0.000 0.650 93 G HN 0.276 nan 8.290 nan 0.000 0.529 94 N N 0.529 119.245 118.700 0.026 0.000 2.497 94 N HA 0.336 5.076 4.740 0.001 0.000 0.268 94 N C 0.554 176.099 175.510 0.059 0.000 1.171 94 N CA -0.001 53.072 53.050 0.037 0.000 0.948 94 N CB 1.809 40.315 38.487 0.031 0.000 1.069 94 N HN 0.108 nan 8.380 nan 0.000 0.460 95 V N 3.314 123.263 119.914 0.059 0.000 2.521 95 V HA 0.017 4.138 4.120 0.001 0.000 0.286 95 V C 1.468 177.605 176.094 0.070 0.000 1.034 95 V CA 0.317 62.660 62.300 0.072 0.000 1.045 95 V CB 0.732 32.591 31.823 0.061 0.000 0.974 95 V HN 0.643 nan 8.190 nan 0.000 0.480 96 K N 3.213 123.666 120.400 0.088 0.000 2.287 96 K HA 0.290 4.611 4.320 0.001 0.000 0.199 96 K C -0.333 176.309 176.600 0.070 0.000 1.061 96 K CA 0.485 56.820 56.287 0.080 0.000 0.976 96 K CB 0.834 33.393 32.500 0.099 0.000 0.898 96 K HN 0.485 nan 8.250 nan 0.000 0.492 97 V N 1.689 121.654 119.914 0.085 0.000 2.524 97 V HA 0.371 4.491 4.120 0.001 0.000 0.297 97 V C -0.516 175.620 176.094 0.070 0.000 1.035 97 V CA -1.221 61.121 62.300 0.070 0.000 0.867 97 V CB 1.307 33.175 31.823 0.076 0.000 1.004 97 V HN 0.238 nan 8.190 nan 0.000 0.426 98 A N 4.171 127.016 122.820 0.041 0.000 2.386 98 A HA 0.574 4.894 4.320 0.001 0.000 0.246 98 A C 0.369 177.954 177.584 0.000 0.000 1.089 98 A CA -0.174 51.880 52.037 0.028 0.000 0.790 98 A CB 0.355 19.364 19.000 0.015 0.000 1.042 98 A HN 0.825 nan 8.150 nan 0.000 0.497 99 V N 1.324 121.232 119.914 -0.010 0.000 2.644 99 V HA 0.239 4.360 4.120 0.001 0.000 0.305 99 V C 0.616 176.667 176.094 -0.072 0.000 1.053 99 V CA 0.999 63.262 62.300 -0.062 0.000 1.186 99 V CB 0.235 32.036 31.823 -0.035 0.000 0.895 99 V HN 0.925 nan 8.190 nan 0.000 0.490 100 T N 3.830 118.312 114.554 -0.120 0.000 2.952 100 T HA 0.608 4.958 4.350 0.001 0.000 0.305 100 T C -0.117 174.535 174.700 -0.081 0.000 1.064 100 T CA -0.132 61.916 62.100 -0.087 0.000 1.008 100 T CB 1.688 70.507 68.868 -0.082 0.000 1.078 100 T HN 0.977 nan 8.240 nan 0.000 0.459 101 A N 1.156 123.950 122.820 -0.044 0.000 2.511 101 A HA 0.544 4.865 4.320 0.001 0.000 0.242 101 A C 1.564 179.156 177.584 0.014 0.000 1.069 101 A CA 0.726 52.750 52.037 -0.022 0.000 0.763 101 A CB -0.876 18.112 19.000 -0.021 0.000 1.001 101 A HN 1.910 nan 8.150 nan 0.000 0.498 102 G N 1.858 110.709 108.800 0.085 0.000 2.199 102 G HA2 -0.226 3.735 3.960 0.001 0.000 0.254 102 G HA3 -0.226 3.735 3.960 0.001 0.000 0.254 102 G C 0.029 175.002 174.900 0.121 0.000 0.982 102 G CA 0.355 45.538 45.100 0.138 0.000 0.632 102 G HN 0.833 nan 8.290 nan 0.000 0.529 103 N N 0.616 119.327 118.700 0.017 0.000 2.609 103 N HA 0.626 5.366 4.740 0.001 0.000 0.234 103 N C -0.599 174.762 175.510 -0.249 0.000 1.001 103 N CA -0.222 52.680 53.050 -0.247 0.000 0.926 103 N CB 0.570 38.666 38.487 -0.651 0.000 1.130 103 N HN 0.715 nan 8.380 nan 0.000 0.510 104 Y N -0.189 120.178 120.300 0.112 0.000 2.656 104 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 104 Y C -1.639 174.623 175.900 0.604 0.000 1.179 104 Y CA -1.669 56.591 58.100 0.267 0.000 1.050 104 Y CB 0.605 39.091 38.460 0.043 0.000 1.308 104 Y HN 0.251 nan 8.280 nan 0.000 0.456 105 Y N -0.565 120.044 120.300 0.514 0.000 2.536 105 Y HA 0.859 5.409 4.550 0.000 0.000 0.347 105 Y C -0.449 175.723 175.900 0.454 0.000 1.000 105 Y CA -0.927 57.381 58.100 0.348 0.000 1.051 105 Y CB 1.647 40.251 38.460 0.239 0.000 1.259 105 Y HN 0.875 nan 8.280 nan 0.000 0.468 106 T N 0.730 115.591 114.554 0.512 0.000 2.929 106 T HA 0.770 5.121 4.350 0.001 0.000 0.284 106 T C -0.940 174.079 174.700 0.532 0.000 1.014 106 T CA -0.575 61.763 62.100 0.397 0.000 1.051 106 T CB 1.098 70.156 68.868 0.316 0.000 1.028 106 T HN 0.884 nan 8.240 nan 0.000 0.485 107 F N -1.153 118.993 119.950 0.326 0.000 2.613 107 F HA 0.802 5.330 4.527 0.001 0.000 0.310 107 F C -1.033 174.888 175.800 0.201 0.000 1.085 107 F CA -1.005 57.162 58.000 0.279 0.000 0.945 107 F CB 1.591 40.778 39.000 0.312 0.000 1.298 107 F HN 0.596 nan 8.300 nan 0.000 0.455 108 T N 2.265 116.999 114.554 0.299 0.000 2.879 108 T HA 0.482 4.832 4.350 0.001 0.000 0.290 108 T C -1.040 173.705 174.700 0.074 0.000 0.993 108 T CA -0.641 61.500 62.100 0.068 0.000 0.975 108 T CB 1.662 70.561 68.868 0.052 0.000 0.981 108 T HN 0.595 nan 8.240 nan 0.000 0.439 109 V N 5.409 125.221 119.914 -0.171 0.000 2.356 109 V HA 0.161 4.282 4.120 0.001 0.000 0.258 109 V C 1.133 177.082 176.094 -0.241 0.000 1.065 109 V CA -0.068 62.031 62.300 -0.334 0.000 0.935 109 V CB 0.174 31.456 31.823 -0.902 0.000 1.061 109 V HN 0.958 nan 8.190 nan 0.000 0.484 110 M N 3.846 123.426 119.600 -0.033 0.000 2.388 110 M HA 0.147 4.628 4.480 0.001 0.000 0.265 110 M C 0.215 176.589 176.300 0.124 0.000 1.088 110 M CA 1.404 56.737 55.300 0.055 0.000 1.134 110 M CB 0.250 32.938 32.600 0.147 0.000 1.384 110 M HN 0.637 nan 8.290 nan 0.000 0.447 111 Y N -0.411 119.884 120.300 -0.008 0.000 2.521 111 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 111 Y C -1.930 174.001 175.900 0.053 0.000 1.121 111 Y CA -1.373 56.746 58.100 0.031 0.000 1.037 111 Y CB 1.269 39.741 38.460 0.019 0.000 1.330 111 Y HN -0.084 nan 8.280 nan 0.000 0.452 112 A N 4.292 126.580 122.820 -0.887 0.000 2.589 112 A HA 0.702 5.023 4.320 0.001 0.000 0.296 112 A C -1.804 175.444 177.584 -0.560 0.000 1.062 112 A CA -0.198 51.562 52.037 -0.462 0.000 0.686 112 A CB 1.499 20.549 19.000 0.084 0.000 1.282 112 A HN 0.842 nan 8.150 nan 0.000 0.404 113 D N -0.679 119.644 120.400 -0.129 0.000 2.837 113 D HA 0.354 4.995 4.640 0.001 0.000 0.294 113 D C -0.116 176.300 176.300 0.194 0.000 1.158 113 D CA -0.225 53.798 54.000 0.039 0.000 1.073 113 D CB 0.093 40.959 40.800 0.109 0.000 1.419 113 D HN 0.208 nan 8.370 nan 0.000 0.584 114 D N -0.836 119.645 120.400 0.136 0.000 2.219 114 D HA -0.100 4.541 4.640 0.001 0.000 0.205 114 D C 1.325 177.681 176.300 0.092 0.000 0.970 114 D CA 1.881 55.939 54.000 0.096 0.000 0.851 114 D CB 0.120 40.941 40.800 0.035 0.000 0.943 114 D HN 0.398 nan 8.370 nan 0.000 0.488 115 S N -0.833 114.974 115.700 0.178 0.000 2.526 115 S HA 0.108 4.579 4.470 0.001 0.000 0.220 115 S C 0.648 175.486 174.600 0.396 0.000 1.017 115 S CA -0.250 58.049 58.200 0.166 0.000 0.930 115 S CB 0.586 63.854 63.200 0.113 0.000 0.856 115 S HN 0.144 nan 8.310 nan 0.000 0.497 116 S N -0.001 116.010 115.700 0.518 0.000 2.579 116 S HA 0.907 5.377 4.470 0.001 0.000 0.272 116 S C -0.847 173.914 174.600 0.269 0.000 1.141 116 S CA -0.378 58.086 58.200 0.440 0.000 0.843 116 S CB 1.428 64.803 63.200 0.292 0.000 1.122 116 S HN 1.279 nan 8.310 nan 0.000 0.468 117 A N 0.376 123.238 122.820 0.069 0.000 2.612 117 A HA 0.808 5.129 4.320 0.001 0.000 0.293 117 A C -2.045 175.578 177.584 0.065 0.000 1.075 117 A CA -0.698 51.322 52.037 -0.029 0.000 0.680 117 A CB 1.518 20.256 19.000 -0.437 0.000 1.279 117 A HN 1.551 nan 8.150 nan 0.000 0.411 118 L N 2.032 123.334 121.223 0.132 0.000 2.376 118 L HA 0.859 5.199 4.340 0.001 0.000 0.275 118 L C -0.740 176.214 176.870 0.139 0.000 0.987 118 L CA -0.435 54.498 54.840 0.154 0.000 0.828 118 L CB 1.249 43.415 42.059 0.179 0.000 1.249 118 L HN 0.793 nan 8.230 nan 0.000 0.409 119 I N 0.886 121.556 120.570 0.167 0.000 2.892 119 I HA 0.563 4.734 4.170 0.001 0.000 0.306 119 I C -1.201 175.076 176.117 0.266 0.000 1.078 119 I CA -0.682 60.719 61.300 0.168 0.000 1.032 119 I CB 2.085 40.127 38.000 0.071 0.000 1.229 119 I HN 0.707 nan 8.210 nan 0.000 0.435 120 H N 4.370 123.518 119.070 0.130 0.000 2.492 120 H HA 0.705 5.262 4.556 0.001 0.000 0.345 120 H C -1.882 173.458 175.328 0.021 0.000 1.136 120 H CA -0.600 55.414 56.048 -0.056 0.000 1.202 120 H CB 2.223 31.925 29.762 -0.101 0.000 1.524 120 H HN 0.571 nan 8.280 nan 0.000 0.506 121 V N 4.900 124.419 119.914 -0.659 0.000 2.531 121 V HA 0.153 4.274 4.120 0.001 0.000 0.301 121 V C -0.365 175.397 176.094 -0.554 0.000 1.034 121 V CA -0.818 61.275 62.300 -0.344 0.000 0.865 121 V CB 1.470 33.160 31.823 -0.222 0.000 0.995 121 V HN 0.870 nan 8.190 nan 0.000 0.424 122 c N 7.390 125.881 118.600 -0.183 0.000 2.294 122 c HA 0.714 5.284 4.570 0.001 0.000 0.319 122 c C -0.422 173.622 174.090 -0.076 0.000 1.164 122 c CA -0.611 55.636 56.329 -0.136 0.000 1.497 122 c CB -0.253 42.286 42.510 0.048 0.000 2.061 122 c HN 0.825 nan 8.230 nan 0.000 0.438 123 L N 7.312 128.425 121.223 -0.184 0.000 2.312 123 L HA 0.573 4.913 4.340 0.001 0.000 0.281 123 L C -0.292 176.384 176.870 -0.324 0.000 1.070 123 L CA 0.568 55.338 54.840 -0.116 0.000 0.805 123 L CB 0.494 42.467 42.059 -0.144 0.000 1.174 123 L HN 0.645 nan 8.230 nan 0.000 0.434 124 H N 5.225 124.199 119.070 -0.161 0.000 2.547 124 H HA 0.396 4.952 4.556 0.000 0.000 0.342 124 H C -0.987 174.339 175.328 -0.003 0.000 1.048 124 H CA -0.764 55.162 56.048 -0.203 0.000 1.204 124 H CB 1.773 31.192 29.762 -0.573 0.000 1.493 124 H HN 0.503 nan 8.280 nan 0.000 0.511 125 K N 2.583 123.055 120.400 0.119 0.000 2.687 125 K HA 0.332 4.653 4.320 0.001 0.000 0.249 125 K C 0.596 177.245 176.600 0.081 0.000 0.994 125 K CA 0.069 56.454 56.287 0.164 0.000 0.913 125 K CB 1.242 33.841 32.500 0.166 0.000 1.202 125 K HN 0.870 nan 8.250 nan 0.000 0.460 126 G N 3.833 112.677 108.800 0.073 0.000 2.685 126 G HA2 -0.387 3.573 3.960 0.001 0.000 0.329 126 G HA3 -0.387 3.573 3.960 0.001 0.000 0.329 126 G C 0.390 175.311 174.900 0.035 0.000 1.271 126 G CA 0.635 45.761 45.100 0.043 0.000 1.003 126 G HN 0.684 nan 8.290 nan 0.000 0.549 127 N N 1.432 120.143 118.700 0.018 0.000 2.230 127 N HA 0.141 4.882 4.740 0.001 0.000 0.202 127 N C 0.256 175.767 175.510 0.001 0.000 1.119 127 N CA 0.294 53.350 53.050 0.011 0.000 0.851 127 N CB 0.263 38.754 38.487 0.006 0.000 0.990 127 N HN 0.375 nan 8.380 nan 0.000 0.497 128 K N 1.084 121.480 120.400 -0.007 0.000 2.295 128 K HA 0.073 4.393 4.320 0.001 0.000 0.270 128 K C -0.178 176.406 176.600 -0.027 0.000 1.011 128 K CA -0.126 56.146 56.287 -0.024 0.000 0.953 128 K CB 0.685 33.161 32.500 -0.041 0.000 0.956 128 K HN 0.005 nan 8.250 nan 0.000 0.477 129 D N 2.505 122.884 120.400 -0.035 0.000 2.392 129 D HA 0.315 4.955 4.640 0.001 0.000 0.228 129 D C -0.970 175.290 176.300 -0.067 0.000 1.074 129 D CA -0.379 53.596 54.000 -0.042 0.000 0.838 129 D CB 0.294 41.078 40.800 -0.026 0.000 1.067 129 D HN 0.271 nan 8.370 nan 0.000 0.511 130 L N 2.884 124.045 121.223 -0.102 0.000 2.342 130 L HA 0.789 5.129 4.340 0.001 0.000 0.271 130 L C 1.036 177.822 176.870 -0.140 0.000 1.008 130 L CA -0.956 53.806 54.840 -0.130 0.000 0.818 130 L CB 2.181 44.140 42.059 -0.168 0.000 1.296 130 L HN 0.453 nan 8.230 nan 0.000 0.427 131 G N 0.291 109.017 108.800 -0.123 0.000 2.753 131 G HA2 0.408 4.368 3.960 0.001 0.000 0.285 131 G HA3 0.408 4.368 3.960 0.001 0.000 0.285 131 G C -1.201 173.613 174.900 -0.143 0.000 1.344 131 G CA -0.585 44.452 45.100 -0.106 0.000 1.050 131 G HN 0.596 nan 8.290 nan 0.000 0.532 132 D N -0.894 119.440 120.400 -0.109 0.000 2.399 132 D HA 0.376 5.017 4.640 0.001 0.000 0.241 132 D C -0.275 175.857 176.300 -0.279 0.000 1.133 132 D CA 0.301 54.185 54.000 -0.193 0.000 0.890 132 D CB 1.510 42.286 40.800 -0.040 0.000 1.201 132 D HN 0.199 nan 8.370 nan 0.000 0.432 133 L N 2.578 123.517 121.223 -0.473 0.000 2.410 133 L HA 0.451 4.791 4.340 0.001 0.000 0.270 133 L C -1.911 174.696 176.870 -0.439 0.000 0.983 133 L CA -0.686 53.953 54.840 -0.335 0.000 0.822 133 L CB 1.089 42.985 42.059 -0.272 0.000 1.285 133 L HN 0.349 nan 8.230 nan 0.000 0.409 134 Y N 3.324 123.589 120.300 -0.059 0.000 2.409 134 Y HA 0.837 5.388 4.550 0.000 0.000 0.339 134 Y C 0.180 176.176 175.900 0.159 0.000 1.033 134 Y CA -0.464 57.681 58.100 0.075 0.000 1.094 134 Y CB 2.215 40.767 38.460 0.154 0.000 1.210 134 Y HN 0.758 nan 8.280 nan 0.000 0.456 135 A N 1.928 124.979 122.820 0.385 0.000 2.398 135 A HA 0.714 5.035 4.320 0.001 0.000 0.301 135 A C -1.639 176.145 177.584 0.333 0.000 1.041 135 A CA -0.711 51.535 52.037 0.348 0.000 0.711 135 A CB 0.948 20.038 19.000 0.151 0.000 1.240 135 A HN 0.500 nan 8.150 nan 0.000 0.420 136 V N 3.717 123.849 119.914 0.363 0.000 2.432 136 V HA 0.370 4.491 4.120 0.001 0.000 0.275 136 V C -0.021 176.181 176.094 0.180 0.000 1.043 136 V CA 0.000 62.432 62.300 0.219 0.000 0.925 136 V CB 0.783 32.723 31.823 0.194 0.000 0.985 136 V HN 0.722 nan 8.190 nan 0.000 0.466 137 L N 4.839 126.126 121.223 0.108 0.000 2.330 137 L HA 0.687 5.028 4.340 0.001 0.000 0.271 137 L C -0.035 177.003 176.870 0.280 0.000 1.013 137 L CA -0.531 54.393 54.840 0.139 0.000 0.816 137 L CB 1.690 43.686 42.059 -0.104 0.000 1.287 137 L HN 0.577 nan 8.230 nan 0.000 0.435 138 N N 0.275 119.228 118.700 0.422 0.000 2.329 138 N HA 0.298 5.038 4.740 0.001 0.000 0.282 138 N C 0.064 175.828 175.510 0.424 0.000 1.198 138 N CA -0.624 52.687 53.050 0.435 0.000 0.790 138 N CB 2.549 41.188 38.487 0.255 0.000 1.579 138 N HN 0.508 nan 8.380 nan 0.000 0.475 139 R N 0.459 121.074 120.500 0.191 0.000 2.189 139 R HA 0.022 4.363 4.340 0.001 0.000 0.218 139 R C 0.219 176.613 176.300 0.156 0.000 1.074 139 R CA 0.604 56.677 56.100 -0.045 0.000 0.991 139 R CB -0.759 29.394 30.300 -0.245 0.000 0.883 139 R HN 0.474 nan 8.270 nan 0.000 0.457 140 N N 1.589 120.373 118.700 0.141 0.000 2.444 140 N HA 0.012 4.753 4.740 0.001 0.000 0.262 140 N C 0.759 176.249 175.510 -0.034 0.000 0.974 140 N CA -0.103 52.973 53.050 0.043 0.000 0.933 140 N CB 1.455 39.952 38.487 0.016 0.000 1.137 140 N HN 0.063 nan 8.380 nan 0.000 0.498 141 K N 2.108 122.280 120.400 -0.381 0.000 2.280 141 K HA -0.070 4.250 4.320 0.001 0.000 0.202 141 K C -0.251 176.253 176.600 -0.160 0.000 1.047 141 K CA 1.237 57.196 56.287 -0.547 0.000 0.942 141 K CB 0.259 32.104 32.500 -1.092 0.000 0.739 141 K HN 0.348 nan 8.250 nan 0.000 0.457 142 D N 1.029 121.370 120.400 -0.097 0.000 2.349 142 D HA 0.109 4.750 4.640 0.001 0.000 0.214 142 D C -0.062 176.246 176.300 0.014 0.000 1.063 142 D CA 0.163 54.148 54.000 -0.024 0.000 0.847 142 D CB 0.569 41.352 40.800 -0.029 0.000 0.933 142 D HN 0.360 nan 8.370 nan 0.000 0.513 143 A N 1.112 123.948 122.820 0.027 0.000 2.454 143 A HA 0.512 4.832 4.320 0.001 0.000 0.260 143 A C 0.603 178.223 177.584 0.061 0.000 1.106 143 A CA -0.328 51.735 52.037 0.044 0.000 0.780 143 A CB 0.370 19.405 19.000 0.058 0.000 1.044 143 A HN 0.149 nan 8.150 nan 0.000 0.498 144 A N 2.412 125.262 122.820 0.049 0.000 2.445 144 A HA 0.542 4.862 4.320 0.001 0.000 0.242 144 A C 0.932 178.533 177.584 0.028 0.000 1.075 144 A CA 0.211 52.283 52.037 0.057 0.000 0.777 144 A CB -0.121 18.907 19.000 0.045 0.000 1.013 144 A HN 2.172 nan 8.150 nan 0.000 0.493 145 A N 2.020 124.846 122.820 0.010 0.000 2.524 145 A HA 0.501 4.822 4.320 0.001 0.000 0.250 145 A C 0.952 178.433 177.584 -0.171 0.000 1.078 145 A CA 0.397 52.357 52.037 -0.128 0.000 0.761 145 A CB -0.493 18.283 19.000 -0.372 0.000 1.012 145 A HN 1.603 nan 8.150 nan 0.000 0.500 146 G N 0.796 109.514 108.800 -0.136 0.000 2.557 146 G HA2 0.378 4.338 3.960 0.001 0.000 0.292 146 G HA3 0.378 4.338 3.960 0.001 0.000 0.292 146 G C 0.232 175.020 174.900 -0.185 0.000 1.237 146 G CA -0.222 44.807 45.100 -0.119 0.000 0.978 146 G HN 0.625 nan 8.290 nan 0.000 0.498 147 D N -0.494 119.821 120.400 -0.141 0.000 2.178 147 D HA -0.074 4.566 4.640 0.001 0.000 0.201 147 D C 2.327 178.505 176.300 -0.203 0.000 0.980 147 D CA 0.919 54.823 54.000 -0.161 0.000 0.842 147 D CB 0.175 40.912 40.800 -0.105 0.000 0.948 147 D HN 0.411 nan 8.370 nan 0.000 0.472 148 K N 0.324 120.612 120.400 -0.186 0.000 2.026 148 K HA -0.076 4.244 4.320 0.001 0.000 0.208 148 K C 2.123 178.386 176.600 -0.563 0.000 1.048 148 K CA 0.595 56.704 56.287 -0.295 0.000 0.929 148 K CB -0.313 32.115 32.500 -0.121 0.000 0.713 148 K HN -0.026 nan 8.250 nan 0.000 0.439 149 V N 1.838 121.498 119.914 -0.424 0.000 2.453 149 V HA -0.194 3.926 4.120 0.001 0.000 0.247 149 V C 1.837 177.661 176.094 -0.450 0.000 1.048 149 V CA 1.644 63.681 62.300 -0.439 0.000 1.049 149 V CB -0.177 31.538 31.823 -0.180 0.000 0.672 149 V HN 0.256 nan 8.190 nan 0.000 0.457 150 K N -0.343 119.769 120.400 -0.479 0.000 2.097 150 K HA -0.105 4.215 4.320 0.001 0.000 0.205 150 K C 2.325 178.722 176.600 -0.338 0.000 1.050 150 K CA 1.593 57.558 56.287 -0.536 0.000 0.938 150 K CB -0.253 31.918 32.500 -0.548 0.000 0.718 150 K HN 0.426 nan 8.250 nan 0.000 0.442 151 S N 0.934 116.458 115.700 -0.294 0.000 2.382 151 S HA -0.136 4.335 4.470 0.001 0.000 0.228 151 S C 2.078 176.549 174.600 -0.215 0.000 1.027 151 S CA 1.197 59.266 58.200 -0.218 0.000 0.991 151 S CB -0.148 62.937 63.200 -0.192 0.000 0.823 151 S HN 0.423 nan 8.310 nan 0.000 0.469 152 A N 1.084 123.719 122.820 -0.308 0.000 1.933 152 A HA -0.034 4.286 4.320 0.001 0.000 0.218 152 A C 2.303 179.805 177.584 -0.136 0.000 1.175 152 A CA 1.335 53.236 52.037 -0.227 0.000 0.628 152 A CB -0.828 17.981 19.000 -0.318 0.000 0.814 152 A HN 0.341 nan 8.150 nan 0.000 0.444 153 V N -0.233 119.574 119.914 -0.179 0.000 2.287 153 V HA -0.246 3.875 4.120 0.001 0.000 0.248 153 V C 2.798 178.846 176.094 -0.076 0.000 1.053 153 V CA 2.393 64.616 62.300 -0.128 0.000 1.027 153 V CB -0.903 30.785 31.823 -0.225 0.000 0.646 153 V HN 0.559 nan 8.190 nan 0.000 0.447 154 S N 0.075 115.723 115.700 -0.087 0.000 2.370 154 S HA -0.193 4.277 4.470 0.001 0.000 0.226 154 S C 2.162 176.735 174.600 -0.044 0.000 1.033 154 S CA 1.472 59.641 58.200 -0.053 0.000 1.011 154 S CB -0.508 62.655 63.200 -0.060 0.000 0.852 154 S HN 0.665 nan 8.310 nan 0.000 0.457 155 A N 0.924 123.712 122.820 -0.053 0.000 2.067 155 A HA 0.218 4.539 4.320 0.001 0.000 0.219 155 A C 2.050 179.624 177.584 -0.018 0.000 1.158 155 A CA 1.398 53.416 52.037 -0.032 0.000 0.661 155 A CB -0.604 18.378 19.000 -0.030 0.000 0.801 155 A HN 0.500 nan 8.150 nan 0.000 0.452 156 A N -1.534 121.271 122.820 -0.025 0.000 2.238 156 A HA 0.348 4.669 4.320 0.001 0.000 0.208 156 A C 1.062 178.625 177.584 -0.035 0.000 1.177 156 A CA 1.105 53.128 52.037 -0.024 0.000 0.804 156 A CB -0.851 18.122 19.000 -0.045 0.000 0.823 156 A HN 0.855 nan 8.150 nan 0.000 0.482 157 T N -0.725 113.813 114.554 -0.026 0.000 4.131 157 T HA -0.152 4.198 4.350 0.001 0.000 0.347 157 T C -0.096 174.590 174.700 -0.023 0.000 0.755 157 T CA 1.194 63.284 62.100 -0.017 0.000 1.936 157 T CB -2.258 66.606 68.868 -0.007 0.000 1.861 157 T HN 0.435 nan 8.240 nan 0.000 0.863 158 L N -0.100 121.108 121.223 -0.025 0.000 2.301 158 L HA 0.683 5.024 4.340 0.001 0.000 0.264 158 L C 0.205 177.118 176.870 0.071 0.000 1.016 158 L CA -1.159 53.687 54.840 0.010 0.000 0.821 158 L CB 1.426 43.486 42.059 0.002 0.000 1.346 158 L HN -0.038 nan 8.230 nan 0.000 0.429 159 E N 0.789 121.063 120.200 0.122 0.000 2.129 159 E HA 0.121 4.471 4.350 0.001 0.000 0.268 159 E C 0.123 176.857 176.600 0.224 0.000 0.900 159 E CA -0.361 56.115 56.400 0.125 0.000 0.755 159 E CB 1.514 31.256 29.700 0.070 0.000 1.117 159 E HN 0.418 nan 8.360 nan 0.000 0.410 160 F N 3.299 123.245 119.950 -0.008 0.000 2.269 160 F HA -0.229 4.298 4.527 0.000 0.000 0.301 160 F C 2.091 177.919 175.800 0.047 0.000 1.082 160 F CA 1.758 59.688 58.000 -0.117 0.000 1.360 160 F CB 0.029 38.869 39.000 -0.268 0.000 1.041 160 F HN 0.400 nan 8.300 nan 0.000 0.512 161 S N -0.307 115.372 115.700 -0.035 0.000 2.440 161 S HA -0.187 4.283 4.470 0.001 0.000 0.238 161 S C 1.810 176.342 174.600 -0.113 0.000 1.010 161 S CA 0.938 59.075 58.200 -0.105 0.000 0.972 161 S CB -0.578 62.610 63.200 -0.020 0.000 0.774 161 S HN 0.438 nan 8.310 nan 0.000 0.501 162 K N 0.185 120.570 120.400 -0.026 0.000 2.365 162 K HA 0.184 4.505 4.320 0.001 0.000 0.197 162 K C -0.229 176.308 176.600 -0.105 0.000 1.042 162 K CA -0.002 56.255 56.287 -0.050 0.000 0.987 162 K CB -0.257 32.225 32.500 -0.030 0.000 0.779 162 K HN 0.406 nan 8.250 nan 0.000 0.484 163 F N 1.750 121.471 119.950 -0.381 0.000 2.518 163 F HA 0.041 4.569 4.527 0.001 0.000 0.359 163 F C 1.102 176.621 175.800 -0.469 0.000 1.118 163 F CA -0.517 57.232 58.000 -0.419 0.000 1.287 163 F CB 0.268 38.980 39.000 -0.480 0.000 1.132 163 F HN -0.176 nan 8.300 nan 0.000 0.587 164 I N 2.327 122.643 120.570 -0.423 0.000 2.331 164 I HA 0.098 4.268 4.170 0.001 0.000 0.292 164 I C 0.394 176.319 176.117 -0.320 0.000 0.998 164 I CA -0.271 60.755 61.300 -0.457 0.000 1.267 164 I CB 1.020 38.591 38.000 -0.715 0.000 1.386 164 I HN 0.443 nan 8.210 nan 0.000 0.476 165 S N 3.650 119.280 115.700 -0.117 0.000 2.580 165 S HA 0.202 4.672 4.470 0.001 0.000 0.274 165 S C 1.241 175.911 174.600 0.116 0.000 1.329 165 S CA -0.210 58.007 58.200 0.028 0.000 1.036 165 S CB 0.633 63.853 63.200 0.033 0.000 0.919 165 S HN 0.774 nan 8.310 nan 0.000 0.515 166 T N 1.331 116.006 114.554 0.202 0.000 3.107 166 T HA 0.108 4.459 4.350 0.001 0.000 0.249 166 T C 1.419 176.215 174.700 0.159 0.000 1.096 166 T CA 0.230 62.466 62.100 0.227 0.000 1.012 166 T CB -0.194 68.845 68.868 0.284 0.000 0.977 166 T HN 0.794 nan 8.240 nan 0.000 0.527 167 K N 1.505 121.980 120.400 0.124 0.000 2.283 167 K HA -0.067 4.254 4.320 0.001 0.000 0.202 167 K C 1.063 177.705 176.600 0.070 0.000 1.048 167 K CA 1.328 57.672 56.287 0.094 0.000 0.948 167 K CB -0.199 32.347 32.500 0.078 0.000 0.742 167 K HN 0.336 nan 8.250 nan 0.000 0.458 168 E N 0.782 121.020 120.200 0.064 0.000 2.465 168 E HA 0.057 4.408 4.350 0.001 0.000 0.191 168 E C 0.350 176.977 176.600 0.044 0.000 1.053 168 E CA 0.202 56.629 56.400 0.045 0.000 0.869 168 E CB 0.265 29.986 29.700 0.035 0.000 0.977 168 E HN 0.489 nan 8.360 nan 0.000 0.483 169 N N 1.460 120.195 118.700 0.059 0.000 2.373 169 N HA -0.031 4.710 4.740 0.001 0.000 0.181 169 N C 0.132 175.666 175.510 0.039 0.000 1.082 169 N CA 0.065 53.145 53.050 0.050 0.000 0.885 169 N CB 0.122 38.648 38.487 0.066 0.000 0.977 169 N HN 0.076 nan 8.380 nan 0.000 0.462 170 N N 0.763 119.484 118.700 0.036 0.000 2.735 170 N HA -0.189 4.551 4.740 0.001 0.000 0.248 170 N C -1.195 174.302 175.510 -0.022 0.000 1.083 170 N CA 0.171 53.229 53.050 0.013 0.000 0.703 170 N CB -1.719 36.774 38.487 0.010 0.000 1.005 170 N HN 0.173 nan 8.380 nan 0.000 0.550 171 c N 0.727 119.304 118.600 -0.039 0.000 2.605 171 c HA 0.701 5.271 4.570 0.001 0.000 0.404 171 c C 1.202 175.078 174.090 -0.356 0.000 1.284 171 c CA -0.037 56.163 56.329 -0.214 0.000 2.199 171 c CB 0.623 42.958 42.510 -0.291 0.000 2.647 171 c HN 0.533 nan 8.230 nan 0.000 0.604 172 A N 2.657 125.188 122.820 -0.482 0.000 2.343 172 A HA 0.792 5.112 4.320 0.001 0.000 0.316 172 A C -1.362 175.913 177.584 -0.515 0.000 1.104 172 A CA -0.350 51.475 52.037 -0.354 0.000 0.768 172 A CB 0.545 19.423 19.000 -0.202 0.000 1.213 172 A HN 0.813 nan 8.150 nan 0.000 0.456 173 Y N 0.389 120.636 120.300 -0.088 0.000 2.468 173 Y HA 0.438 4.988 4.550 0.001 0.000 0.342 173 Y C 0.063 175.866 175.900 -0.161 0.000 1.021 173 Y CA -0.716 57.291 58.100 -0.155 0.000 1.079 173 Y CB 1.869 40.366 38.460 0.062 0.000 1.226 173 Y HN 0.647 nan 8.280 nan 0.000 0.460 174 D N 1.831 122.162 120.400 -0.114 0.000 2.524 174 D HA 0.111 4.752 4.640 0.001 0.000 0.222 174 D C 0.289 176.582 176.300 -0.012 0.000 1.142 174 D CA 0.043 54.009 54.000 -0.057 0.000 0.973 174 D CB 0.011 40.772 40.800 -0.066 0.000 1.025 174 D HN 0.526 nan 8.370 nan 0.000 0.519 175 N N 2.232 120.949 118.700 0.028 0.000 2.149 175 N HA -0.151 4.590 4.740 0.001 0.000 0.188 175 N C 0.887 176.387 175.510 -0.017 0.000 1.019 175 N CA 0.849 53.905 53.050 0.009 0.000 0.857 175 N CB 0.174 38.678 38.487 0.027 0.000 0.997 175 N HN 0.550 nan 8.380 nan 0.000 0.426 176 D N 0.518 120.906 120.400 -0.019 0.000 2.117 176 D HA -0.048 4.592 4.640 0.001 0.000 0.197 176 D C 1.786 178.063 176.300 -0.040 0.000 0.987 176 D CA 0.840 54.823 54.000 -0.029 0.000 0.829 176 D CB -0.186 40.596 40.800 -0.029 0.000 0.961 176 D HN 0.123 nan 8.370 nan 0.000 0.460 177 S N 0.807 116.474 115.700 -0.054 0.000 2.356 177 S HA -0.092 4.378 4.470 0.001 0.000 0.223 177 S C 2.265 176.836 174.600 -0.049 0.000 1.032 177 S CA 0.494 58.632 58.200 -0.103 0.000 1.005 177 S CB -0.288 62.779 63.200 -0.221 0.000 0.867 177 S HN 0.226 nan 8.310 nan 0.000 0.449 178 L N 1.043 122.284 121.223 0.029 0.000 2.042 178 L HA -0.188 4.153 4.340 0.001 0.000 0.210 178 L C 2.489 179.374 176.870 0.025 0.000 1.076 178 L CA 1.401 56.282 54.840 0.068 0.000 0.749 178 L CB -0.404 41.682 42.059 0.045 0.000 0.893 178 L HN 0.271 nan 8.230 nan 0.000 0.432 179 K N -0.387 120.007 120.400 -0.010 0.000 2.057 179 K HA -0.134 4.187 4.320 0.001 0.000 0.206 179 K C 2.293 178.890 176.600 -0.004 0.000 1.050 179 K CA 1.685 57.963 56.287 -0.015 0.000 0.935 179 K CB -0.145 32.335 32.500 -0.033 0.000 0.715 179 K HN 0.374 nan 8.250 nan 0.000 0.439 180 S N 1.146 116.837 115.700 -0.014 0.000 2.428 180 S HA -0.041 4.430 4.470 0.001 0.000 0.230 180 S C 1.969 176.568 174.600 -0.002 0.000 1.014 180 S CA 0.586 58.778 58.200 -0.014 0.000 0.957 180 S CB -0.440 62.743 63.200 -0.029 0.000 0.784 180 S HN 0.174 nan 8.310 nan 0.000 0.499 181 L N 0.784 122.009 121.223 0.004 0.000 2.265 181 L HA 0.013 4.353 4.340 0.001 0.000 0.215 181 L C 2.334 179.240 176.870 0.059 0.000 1.117 181 L CA 0.781 55.640 54.840 0.031 0.000 0.782 181 L CB -0.622 41.472 42.059 0.059 0.000 0.914 181 L HN 0.341 nan 8.230 nan 0.000 0.441 182 L N -0.308 120.950 121.223 0.058 0.000 2.187 182 L HA -0.197 4.144 4.340 0.001 0.000 0.213 182 L C 2.547 179.450 176.870 0.055 0.000 1.100 182 L CA 1.776 56.657 54.840 0.069 0.000 0.765 182 L CB -0.776 41.320 42.059 0.061 0.000 0.904 182 L HN 0.468 nan 8.230 nan 0.000 0.437 183 T N -4.216 110.361 114.554 0.038 0.000 3.129 183 T HA 0.068 4.419 4.350 0.001 0.000 0.251 183 T C 0.923 175.643 174.700 0.034 0.000 1.117 183 T CA -0.099 62.019 62.100 0.031 0.000 1.034 183 T CB 0.180 69.059 68.868 0.019 0.000 0.968 183 T HN -0.021 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.426 120.400 0.043 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.313 56.287 0.043 0.000 0.838 184 K CB 0.000 32.523 32.500 0.039 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543