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 3lb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFTQYWSVR QSKRPTGSNA TITFTNHVNA WKSHGMNLGS NWAYQVMATE DATA SEQUENCE GYQSSGSSNV TVWGASTDYW QNWTDGGGIV NAVNGSGGNY SVNWSNTGNF DATA SEQUENCE VVGKGWTTGS PFRTINYNAG VWAPNGNGYL TLYGWTRSPL IEYYVVDSWG DATA SEQUENCE TYRPTGTYKG TVKSDGGTYD IYTTTRYNAP SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.768 177.584 0.307 0.000 1.274 2 A CA 0.000 52.159 52.037 0.203 0.000 0.836 2 A CB 0.000 19.086 19.000 0.144 0.000 0.831 3 T N 2.057 116.754 114.554 0.238 0.000 2.771 3 T HA 0.759 5.080 4.350 -0.050 0.000 0.281 3 T C -0.811 173.990 174.700 0.168 0.000 0.982 3 T CA 0.209 62.364 62.100 0.091 0.000 0.978 3 T CB -0.098 68.836 68.868 0.110 0.000 0.930 3 T HN 1.343 nan 8.240 nan 0.000 0.447 4 F N -0.642 119.192 119.950 -0.195 0.000 2.713 4 F HA 0.681 5.180 4.527 -0.048 0.000 0.311 4 F C -0.594 175.059 175.800 -0.246 0.000 1.141 4 F CA -1.238 56.651 58.000 -0.184 0.000 0.939 4 F CB 0.590 39.515 39.000 -0.126 0.000 1.325 4 F HN 0.247 nan 8.300 nan 0.000 0.453 5 T N 1.242 115.722 114.554 -0.124 0.000 2.907 5 T HA 0.488 4.809 4.350 -0.050 0.000 0.284 5 T C -0.830 173.682 174.700 -0.314 0.000 1.004 5 T CA -0.493 61.465 62.100 -0.237 0.000 1.063 5 T CB 1.308 70.067 68.868 -0.182 0.000 0.992 5 T HN 0.592 nan 8.240 nan 0.000 0.483 6 Q N 1.225 120.869 119.800 -0.260 0.000 2.337 6 Q HA 0.442 4.752 4.340 -0.050 0.000 0.266 6 Q C -1.365 174.495 176.000 -0.234 0.000 1.023 6 Q CA -0.840 54.779 55.803 -0.307 0.000 0.829 6 Q CB 1.544 30.257 28.738 -0.042 0.000 1.306 6 Q HN 0.539 nan 8.270 nan 0.000 0.449 7 Y N 0.683 120.697 120.300 -0.476 0.000 2.342 7 Y HA 0.421 4.940 4.550 -0.052 0.000 0.334 7 Y C -0.768 174.715 175.900 -0.695 0.000 1.067 7 Y CA -1.411 56.275 58.100 -0.691 0.000 1.128 7 Y CB 0.780 38.528 38.460 -1.187 0.000 1.200 7 Y HN 0.532 nan 8.280 nan 0.000 0.464 8 W N 0.532 121.711 121.300 -0.201 0.000 2.883 8 W HA 0.649 5.293 4.660 -0.027 0.000 0.335 8 W C -0.722 175.949 176.519 0.254 0.000 1.083 8 W CA -0.595 56.806 57.345 0.093 0.000 1.233 8 W CB 2.057 31.580 29.460 0.104 0.000 1.412 8 W HN 0.213 nan 8.180 nan 0.000 0.490 9 S N 2.020 118.129 115.700 0.681 0.000 2.640 9 S HA 0.633 5.073 4.470 -0.050 0.000 0.320 9 S C -1.102 173.875 174.600 0.629 0.000 1.097 9 S CA -0.656 57.931 58.200 0.644 0.000 1.092 9 S CB 1.003 64.536 63.200 0.556 0.000 0.988 9 S HN 0.203 nan 8.310 nan 0.000 0.470 10 V N 4.523 124.785 119.914 0.579 0.000 2.409 10 V HA 0.402 4.493 4.120 -0.050 0.000 0.290 10 V C 0.501 176.805 176.094 0.350 0.000 1.017 10 V CA -0.903 61.658 62.300 0.435 0.000 0.841 10 V CB 1.262 33.217 31.823 0.219 0.000 1.003 10 V HN 0.758 nan 8.190 nan 0.000 0.426 11 R N 2.452 123.124 120.500 0.286 0.000 2.619 11 R HA -0.037 4.273 4.340 -0.050 0.000 0.268 11 R C 1.016 177.438 176.300 0.204 0.000 0.990 11 R CA 0.387 56.464 56.100 -0.038 0.000 1.092 11 R CB 0.522 30.815 30.300 -0.012 0.000 0.935 11 R HN 0.716 nan 8.270 nan 0.000 0.415 12 Q N 0.414 120.272 119.800 0.097 0.000 2.482 12 Q HA -0.029 4.282 4.340 -0.050 0.000 0.209 12 Q C -0.182 175.956 176.000 0.230 0.000 0.961 12 Q CA 0.585 56.480 55.803 0.153 0.000 0.945 12 Q CB 0.347 29.134 28.738 0.083 0.000 1.012 12 Q HN 0.595 nan 8.270 nan 0.000 0.515 13 S N -1.109 114.744 115.700 0.255 0.000 2.560 13 S HA 0.332 4.772 4.470 -0.050 0.000 0.283 13 S C -1.222 173.345 174.600 -0.056 0.000 1.141 13 S CA -1.282 57.013 58.200 0.159 0.000 0.902 13 S CB 1.201 64.438 63.200 0.061 0.000 1.104 13 S HN 0.033 nan 8.310 nan 0.000 0.454 14 K N 1.855 121.991 120.400 -0.439 0.000 2.473 14 K HA 0.001 4.291 4.320 -0.050 0.000 0.277 14 K C 0.505 176.964 176.600 -0.235 0.000 1.052 14 K CA 0.276 56.184 56.287 -0.632 0.000 1.114 14 K CB 0.247 32.324 32.500 -0.705 0.000 0.869 14 K HN 0.524 nan 8.250 nan 0.000 0.481 15 R N 4.096 124.506 120.500 -0.149 0.000 2.490 15 R HA 0.107 4.417 4.340 -0.050 0.000 0.280 15 R C -2.164 174.120 176.300 -0.027 0.000 1.077 15 R CA -1.601 54.475 56.100 -0.040 0.000 1.065 15 R CB 0.405 30.731 30.300 0.044 0.000 1.003 15 R HN 0.319 nan 8.270 nan 0.000 0.470 16 P HA -0.021 nan 4.420 nan 0.000 0.264 16 P C -1.072 176.248 177.300 0.034 0.000 1.183 16 P CA 0.285 63.396 63.100 0.018 0.000 0.763 16 P CB 0.777 32.487 31.700 0.017 0.000 0.807 17 T N -0.216 114.376 114.554 0.064 0.000 2.840 17 T HA 0.658 4.978 4.350 -0.050 0.000 0.287 17 T C 0.534 175.292 174.700 0.097 0.000 0.991 17 T CA 0.004 62.161 62.100 0.095 0.000 0.964 17 T CB 1.309 70.271 68.868 0.157 0.000 0.954 17 T HN 0.582 nan 8.240 nan 0.000 0.438 18 G N 2.430 111.278 108.800 0.080 0.000 3.609 18 G HA2 0.136 4.066 3.960 -0.050 0.000 0.219 18 G HA3 0.136 4.066 3.960 -0.050 0.000 0.219 18 G C 0.002 174.942 174.900 0.066 0.000 0.951 18 G CA 0.014 45.162 45.100 0.079 0.000 0.867 18 G HN 0.907 nan 8.290 nan 0.000 0.478 19 S N 1.180 116.902 115.700 0.037 0.000 2.704 19 S HA 0.585 5.025 4.470 -0.050 0.000 0.305 19 S C -0.418 174.178 174.600 -0.007 0.000 1.107 19 S CA -0.815 57.400 58.200 0.025 0.000 0.993 19 S CB 1.114 64.319 63.200 0.008 0.000 1.110 19 S HN 0.359 nan 8.310 nan 0.000 0.534 20 N N 1.677 120.382 118.700 0.008 0.000 2.447 20 N HA 0.325 5.035 4.740 -0.050 0.000 0.263 20 N C -0.475 174.962 175.510 -0.121 0.000 1.226 20 N CA 0.073 53.121 53.050 -0.004 0.000 0.906 20 N CB 0.477 38.979 38.487 0.025 0.000 1.060 20 N HN 0.645 nan 8.380 nan 0.000 0.468 21 A N 1.966 124.573 122.820 -0.354 0.000 2.337 21 A HA 0.685 4.975 4.320 -0.050 0.000 0.331 21 A C -0.070 177.449 177.584 -0.108 0.000 1.137 21 A CA -0.573 51.273 52.037 -0.319 0.000 0.807 21 A CB 1.097 19.770 19.000 -0.546 0.000 1.250 21 A HN 0.501 nan 8.150 nan 0.000 0.468 22 T N 1.842 116.443 114.554 0.079 0.000 2.829 22 T HA 0.551 4.871 4.350 -0.050 0.000 0.280 22 T C -0.492 174.355 174.700 0.246 0.000 0.999 22 T CA 0.004 62.211 62.100 0.179 0.000 0.983 22 T CB 0.662 69.607 68.868 0.128 0.000 0.968 22 T HN 0.423 nan 8.240 nan 0.000 0.446 23 I N 3.088 123.822 120.570 0.273 0.000 2.460 23 I HA 0.188 4.328 4.170 -0.050 0.000 0.277 23 I C 0.306 176.544 176.117 0.203 0.000 1.057 23 I CA -0.585 60.865 61.300 0.251 0.000 1.179 23 I CB 1.045 39.181 38.000 0.227 0.000 1.329 23 I HN 0.534 nan 8.210 nan 0.000 0.478 24 T N 5.865 120.525 114.554 0.175 0.000 2.840 24 T HA -0.001 4.320 4.350 -0.050 0.000 0.276 24 T C 0.896 175.691 174.700 0.158 0.000 0.912 24 T CA 0.051 62.223 62.100 0.121 0.000 1.116 24 T CB -0.062 68.836 68.868 0.050 0.000 0.895 24 T HN 0.364 nan 8.240 nan 0.000 0.570 25 F N 3.207 123.133 119.950 -0.040 0.000 2.293 25 F HA -0.048 4.448 4.527 -0.052 0.000 0.300 25 F C 2.489 178.172 175.800 -0.194 0.000 1.086 25 F CA 1.110 59.041 58.000 -0.115 0.000 1.375 25 F CB -0.440 38.438 39.000 -0.204 0.000 1.045 25 F HN 0.489 nan 8.300 nan 0.000 0.516 26 T N -0.346 114.072 114.554 -0.228 0.000 2.929 26 T HA -0.175 4.145 4.350 -0.050 0.000 0.271 26 T C 1.770 176.250 174.700 -0.367 0.000 1.085 26 T CA 1.934 63.833 62.100 -0.334 0.000 1.125 26 T CB -0.539 68.267 68.868 -0.103 0.000 0.874 26 T HN 0.459 nan 8.240 nan 0.000 0.494 27 N N -0.561 117.945 118.700 -0.323 0.000 2.142 27 N HA -0.073 4.637 4.740 -0.050 0.000 0.186 27 N C 1.781 176.934 175.510 -0.595 0.000 1.023 27 N CA 0.987 53.801 53.050 -0.393 0.000 0.852 27 N CB -0.058 38.204 38.487 -0.374 0.000 0.998 27 N HN 0.510 nan 8.380 nan 0.000 0.424 28 H N -0.096 118.559 119.070 -0.693 0.000 2.428 28 H HA 0.013 4.538 4.556 -0.053 0.000 0.296 28 H C 2.174 176.601 175.328 -1.501 0.000 1.062 28 H CA 0.753 56.148 56.048 -1.088 0.000 1.350 28 H CB 0.023 29.094 29.762 -1.152 0.000 1.403 28 H HN 0.074 nan 8.280 nan 0.000 0.533 29 V N 1.973 121.194 119.914 -1.156 0.000 2.295 29 V HA -0.240 3.850 4.120 -0.050 0.000 0.246 29 V C 2.124 177.934 176.094 -0.473 0.000 1.049 29 V CA 1.653 63.426 62.300 -0.879 0.000 1.024 29 V CB -0.312 31.022 31.823 -0.815 0.000 0.648 29 V HN 0.466 nan 8.190 nan 0.000 0.447 30 N N 0.484 118.940 118.700 -0.407 0.000 2.188 30 N HA -0.091 4.620 4.740 -0.050 0.000 0.184 30 N C 1.889 177.278 175.510 -0.202 0.000 1.018 30 N CA 1.577 54.477 53.050 -0.250 0.000 0.858 30 N CB -0.428 37.933 38.487 -0.211 0.000 0.989 30 N HN 0.486 nan 8.380 nan 0.000 0.426 31 A N 0.624 123.292 122.820 -0.253 0.000 1.972 31 A HA -0.124 4.166 4.320 -0.050 0.000 0.219 31 A C 1.794 179.437 177.584 0.099 0.000 1.169 31 A CA 0.935 52.903 52.037 -0.115 0.000 0.635 31 A CB -0.714 18.194 19.000 -0.154 0.000 0.810 31 A HN 0.312 nan 8.150 nan 0.000 0.446 32 W N 0.061 121.267 121.300 -0.157 0.000 2.418 32 W HA 0.055 4.683 4.660 -0.053 0.000 0.292 32 W C 2.113 178.504 176.519 -0.214 0.000 1.213 32 W CA 0.811 58.029 57.345 -0.212 0.000 1.283 32 W CB -0.874 28.376 29.460 -0.349 0.000 1.119 32 W HN 0.311 nan 8.180 nan 0.000 0.542 33 K N 0.726 121.133 120.400 0.012 0.000 2.063 33 K HA -0.171 4.119 4.320 -0.050 0.000 0.208 33 K C 2.193 178.746 176.600 -0.079 0.000 1.048 33 K CA 2.249 58.505 56.287 -0.051 0.000 0.928 33 K CB -0.454 31.999 32.500 -0.078 0.000 0.713 33 K HN 0.057 nan 8.250 nan 0.000 0.442 34 S N 0.126 115.752 115.700 -0.124 0.000 2.469 34 S HA -0.138 4.302 4.470 -0.050 0.000 0.238 34 S C 1.182 175.576 174.600 -0.344 0.000 0.998 34 S CA 0.862 58.919 58.200 -0.239 0.000 0.957 34 S CB -0.244 62.768 63.200 -0.313 0.000 0.764 34 S HN 0.307 nan 8.310 nan 0.000 0.514 35 H N 0.677 119.706 119.070 -0.069 0.000 2.487 35 H HA 0.367 4.898 4.556 -0.043 0.000 0.290 35 H C 1.538 176.808 175.328 -0.097 0.000 1.081 35 H CA 0.146 56.142 56.048 -0.086 0.000 1.116 35 H CB 0.127 29.823 29.762 -0.110 0.000 1.560 35 H HN 0.579 nan 8.280 nan 0.000 0.548 36 G N 1.601 110.392 108.800 -0.016 0.000 2.160 36 G HA2 -0.294 3.636 3.960 -0.050 0.000 0.251 36 G HA3 -0.294 3.636 3.960 -0.050 0.000 0.251 36 G C 0.273 175.136 174.900 -0.060 0.000 1.008 36 G CA 0.064 45.147 45.100 -0.029 0.000 0.724 36 G HN 0.303 nan 8.290 nan 0.000 0.514 37 M N 0.861 120.377 119.600 -0.140 0.000 2.080 37 M HA 0.338 4.788 4.480 -0.050 0.000 0.350 37 M C -0.126 176.019 176.300 -0.259 0.000 1.143 37 M CA -0.274 54.800 55.300 -0.377 0.000 1.064 37 M CB 0.695 32.772 32.600 -0.872 0.000 1.429 37 M HN 0.210 nan 8.290 nan 0.000 0.418 38 N N 2.448 121.137 118.700 -0.020 0.000 2.399 38 N HA 0.623 5.334 4.740 -0.050 0.000 0.295 38 N C -0.909 174.714 175.510 0.189 0.000 1.048 38 N CA -0.583 52.503 53.050 0.060 0.000 0.886 38 N CB 1.846 40.350 38.487 0.029 0.000 1.185 38 N HN 0.482 nan 8.380 nan 0.000 0.487 39 L N 0.330 121.621 121.223 0.113 0.000 2.469 39 L HA 0.523 4.833 4.340 -0.050 0.000 0.253 39 L C 1.349 178.125 176.870 -0.156 0.000 1.143 39 L CA -0.815 54.017 54.840 -0.012 0.000 0.804 39 L CB 0.425 42.386 42.059 -0.164 0.000 1.214 39 L HN 0.527 nan 8.230 nan 0.000 0.476 40 G N -0.853 107.750 108.800 -0.328 0.000 2.476 40 G HA2 0.258 4.188 3.960 -0.050 0.000 0.269 40 G HA3 0.258 4.188 3.960 -0.050 0.000 0.269 40 G C 0.787 175.484 174.900 -0.339 0.000 1.195 40 G CA 0.064 44.985 45.100 -0.298 0.000 0.843 40 G HN 0.744 nan 8.290 nan 0.000 0.545 41 S N 0.163 115.768 115.700 -0.159 0.000 2.489 41 S HA -0.036 4.404 4.470 -0.050 0.000 0.228 41 S C 0.931 175.522 174.600 -0.014 0.000 0.995 41 S CA 0.289 58.464 58.200 -0.042 0.000 0.934 41 S CB -0.037 63.165 63.200 0.003 0.000 0.771 41 S HN 0.484 nan 8.310 nan 0.000 0.522 42 N N 0.662 119.292 118.700 -0.118 0.000 2.469 42 N HA 0.303 5.013 4.740 -0.050 0.000 0.253 42 N C -2.031 173.412 175.510 -0.112 0.000 0.970 42 N CA -0.676 52.349 53.050 -0.043 0.000 0.940 42 N CB 0.501 38.959 38.487 -0.048 0.000 1.128 42 N HN 0.325 nan 8.380 nan 0.000 0.503 43 W N 3.248 124.537 121.300 -0.019 0.000 2.338 43 W HA 0.629 5.258 4.660 -0.051 0.000 0.307 43 W C 0.720 177.210 176.519 -0.049 0.000 1.167 43 W CA -0.449 56.884 57.345 -0.020 0.000 1.208 43 W CB 0.963 30.418 29.460 -0.008 0.000 1.228 43 W HN 0.550 nan 8.180 nan 0.000 0.499 44 A N 3.755 126.627 122.820 0.086 0.000 2.896 44 A HA 0.543 4.833 4.320 -0.050 0.000 0.232 44 A C -0.527 177.038 177.584 -0.032 0.000 1.809 44 A CA -0.274 51.734 52.037 -0.048 0.000 0.855 44 A CB -0.551 18.299 19.000 -0.250 0.000 1.773 44 A HN 0.645 nan 8.150 nan 0.000 0.644 45 Y N -1.739 118.480 120.300 -0.135 0.000 2.258 45 Y HA 0.563 5.083 4.550 -0.050 0.000 0.345 45 Y C 0.138 176.020 175.900 -0.031 0.000 1.303 45 Y CA -0.349 57.598 58.100 -0.254 0.000 1.537 45 Y CB 0.382 38.415 38.460 -0.712 0.000 1.383 45 Y HN 0.659 nan 8.280 nan 0.000 0.606 46 Q N 1.629 121.592 119.800 0.271 0.000 2.418 46 Q HA 0.551 4.861 4.340 -0.050 0.000 0.240 46 Q C -2.170 174.089 176.000 0.431 0.000 0.859 46 Q CA -0.643 55.325 55.803 0.275 0.000 0.916 46 Q CB 1.901 30.784 28.738 0.241 0.000 1.448 46 Q HN 0.940 nan 8.270 nan 0.000 0.439 47 V N 0.691 120.817 119.914 0.352 0.000 3.130 47 V HA 0.728 4.819 4.120 -0.050 0.000 0.310 47 V C -0.873 175.356 176.094 0.225 0.000 1.158 47 V CA -1.210 61.267 62.300 0.295 0.000 1.029 47 V CB 2.097 34.057 31.823 0.227 0.000 1.057 47 V HN 0.851 nan 8.190 nan 0.000 0.436 48 M N 3.314 123.016 119.600 0.171 0.000 2.365 48 M HA 0.802 5.253 4.480 -0.050 0.000 0.350 48 M C -0.118 176.260 176.300 0.131 0.000 1.274 48 M CA -0.266 55.090 55.300 0.093 0.000 1.252 48 M CB -0.617 31.994 32.600 0.020 0.000 1.297 48 M HN 1.231 nan 8.290 nan 0.000 0.438 49 A N 2.536 125.434 122.820 0.129 0.000 2.282 49 A HA 0.857 5.147 4.320 -0.050 0.000 0.324 49 A C -0.349 177.355 177.584 0.200 0.000 1.119 49 A CA -0.659 51.456 52.037 0.130 0.000 0.880 49 A CB 0.871 19.885 19.000 0.025 0.000 1.294 49 A HN 0.595 nan 8.150 nan 0.000 0.493 50 T N 1.575 116.269 114.554 0.233 0.000 3.042 50 T HA 0.384 4.704 4.350 -0.050 0.000 0.356 50 T C -0.422 174.301 174.700 0.039 0.000 1.233 50 T CA -0.080 62.186 62.100 0.275 0.000 1.038 50 T CB 0.204 69.327 68.868 0.426 0.000 1.089 50 T HN 0.682 nan 8.240 nan 0.000 0.531 51 E N 2.470 122.656 120.200 -0.024 0.000 2.229 51 E HA 0.552 4.872 4.350 -0.050 0.000 0.283 51 E C 0.189 176.394 176.600 -0.657 0.000 1.030 51 E CA -0.406 55.818 56.400 -0.293 0.000 0.836 51 E CB 0.496 30.226 29.700 0.050 0.000 1.068 51 E HN 0.624 nan 8.360 nan 0.000 0.401 52 G N 3.071 111.061 108.800 -1.351 0.000 2.519 52 G HA2 0.532 4.463 3.960 -0.050 0.000 0.307 52 G HA3 0.532 4.463 3.960 -0.050 0.000 0.307 52 G C -2.018 172.483 174.900 -0.665 0.000 1.266 52 G CA -0.669 43.667 45.100 -1.273 0.000 0.970 52 G HN 0.450 nan 8.290 nan 0.000 0.481 53 Y N 0.113 120.174 120.300 -0.397 0.000 2.390 53 Y HA 0.313 4.831 4.550 -0.052 0.000 0.324 53 Y C 0.137 176.017 175.900 -0.033 0.000 1.151 53 Y CA -0.575 57.427 58.100 -0.163 0.000 1.053 53 Y CB 1.458 39.828 38.460 -0.151 0.000 1.277 53 Y HN 0.812 nan 8.280 nan 0.000 0.432 54 Q N 3.012 122.488 119.800 -0.539 0.000 2.443 54 Q HA -0.170 4.140 4.340 -0.050 0.000 0.337 54 Q C -0.712 175.245 176.000 -0.071 0.000 1.401 54 Q CA 1.405 56.984 55.803 -0.372 0.000 0.943 54 Q CB -1.384 27.038 28.738 -0.526 0.000 1.177 54 Q HN 0.702 nan 8.270 nan 0.000 0.394 55 S N -2.298 113.464 115.700 0.103 0.000 2.636 55 S HA 0.808 5.248 4.470 -0.050 0.000 0.268 55 S C -0.793 174.057 174.600 0.417 0.000 1.159 55 S CA -0.714 57.634 58.200 0.247 0.000 0.815 55 S CB 2.570 65.965 63.200 0.326 0.000 1.130 55 S HN 0.120 nan 8.310 nan 0.000 0.471 56 S N -0.847 114.969 115.700 0.193 0.000 2.570 56 S HA 1.033 5.473 4.470 -0.050 0.000 0.286 56 S C 0.079 174.234 174.600 -0.742 0.000 1.099 56 S CA -0.225 57.796 58.200 -0.298 0.000 0.913 56 S CB 1.517 64.586 63.200 -0.218 0.000 1.085 56 S HN 1.689 nan 8.310 nan 0.000 0.480 57 G N 0.470 108.241 108.800 -1.715 0.000 2.335 57 G HA2 0.558 4.489 3.960 -0.050 0.000 0.291 57 G HA3 0.558 4.489 3.960 -0.050 0.000 0.291 57 G C -1.619 172.299 174.900 -1.636 0.000 1.261 57 G CA -0.169 44.012 45.100 -1.532 0.000 0.871 57 G HN 0.926 nan 8.290 nan 0.000 0.491 58 S N -1.008 114.092 115.700 -1.000 0.000 2.543 58 S HA 0.771 5.211 4.470 -0.050 0.000 0.273 58 S C -0.603 174.030 174.600 0.054 0.000 1.152 58 S CA 0.543 58.532 58.200 -0.352 0.000 0.910 58 S CB 1.149 64.212 63.200 -0.228 0.000 1.105 58 S HN 2.102 nan 8.310 nan 0.000 0.465 59 S N 2.803 118.693 115.700 0.316 0.000 2.588 59 S HA 0.742 5.183 4.470 -0.050 0.000 0.275 59 S C -1.101 173.623 174.600 0.207 0.000 1.130 59 S CA -0.873 57.547 58.200 0.367 0.000 0.855 59 S CB 1.677 65.243 63.200 0.611 0.000 1.116 59 S HN 0.801 nan 8.310 nan 0.000 0.472 60 N N 0.721 119.499 118.700 0.130 0.000 2.594 60 N HA 0.528 5.238 4.740 -0.050 0.000 0.280 60 N C -1.746 173.695 175.510 -0.115 0.000 1.156 60 N CA -0.443 52.587 53.050 -0.034 0.000 0.831 60 N CB 1.446 39.944 38.487 0.018 0.000 1.379 60 N HN 0.602 nan 8.380 nan 0.000 0.536 61 V N 1.344 120.990 119.914 -0.445 0.000 2.815 61 V HA 0.674 4.764 4.120 -0.050 0.000 0.314 61 V C 0.037 175.932 176.094 -0.332 0.000 1.064 61 V CA -0.532 61.560 62.300 -0.346 0.000 0.952 61 V CB 1.957 33.575 31.823 -0.341 0.000 1.020 61 V HN 0.555 nan 8.190 nan 0.000 0.439 62 T N 2.296 116.737 114.554 -0.188 0.000 2.928 62 T HA 0.598 4.919 4.350 -0.050 0.000 0.296 62 T C -0.889 173.496 174.700 -0.525 0.000 1.000 62 T CA -0.374 61.490 62.100 -0.393 0.000 0.989 62 T CB 1.664 70.152 68.868 -0.633 0.000 1.005 62 T HN 0.432 nan 8.240 nan 0.000 0.442 63 V N 3.326 122.985 119.914 -0.426 0.000 2.407 63 V HA 0.477 4.567 4.120 -0.050 0.000 0.291 63 V C -0.951 175.024 176.094 -0.199 0.000 1.018 63 V CA -1.217 60.926 62.300 -0.262 0.000 0.842 63 V CB 1.048 32.845 31.823 -0.044 0.000 0.996 63 V HN 0.867 nan 8.190 nan 0.000 0.426 64 W N 2.805 124.209 121.300 0.174 0.000 2.376 64 W HA 0.768 5.397 4.660 -0.051 0.000 0.322 64 W C 0.682 177.313 176.519 0.188 0.000 1.160 64 W CA -0.254 57.181 57.345 0.150 0.000 1.218 64 W CB 1.722 31.269 29.460 0.144 0.000 1.205 64 W HN 0.890 nan 8.180 nan 0.000 0.559 65 G N -0.300 108.734 108.800 0.389 0.000 2.402 65 G HA2 0.391 4.321 3.960 -0.050 0.000 0.301 65 G HA3 0.391 4.321 3.960 -0.050 0.000 0.301 65 G C -0.243 174.796 174.900 0.232 0.000 1.615 65 G CA -0.304 44.991 45.100 0.325 0.000 0.889 65 G HN 0.717 nan 8.290 nan 0.000 0.647 66 A N 0.400 123.338 122.820 0.198 0.000 1.970 66 A HA 0.326 4.616 4.320 -0.050 0.000 0.216 66 A C 2.152 179.820 177.584 0.139 0.000 1.170 66 A CA 2.276 54.401 52.037 0.146 0.000 0.645 66 A CB -0.213 18.861 19.000 0.123 0.000 0.816 66 A HN 1.967 nan 8.150 nan 0.000 0.447 67 S N -0.097 115.719 115.700 0.193 0.000 2.552 67 S HA 0.239 4.679 4.470 -0.050 0.000 0.246 67 S C 0.378 175.104 174.600 0.210 0.000 1.019 67 S CA 0.303 58.630 58.200 0.211 0.000 1.045 67 S CB -0.991 62.376 63.200 0.279 0.000 0.784 67 S HN 0.554 nan 8.310 nan 0.000 0.453 68 T N 0.520 115.086 114.554 0.021 0.000 2.767 68 T HA 0.392 4.713 4.350 -0.050 0.000 0.288 68 T C 0.461 175.049 174.700 -0.188 0.000 0.963 68 T CA -0.345 61.543 62.100 -0.353 0.000 1.019 68 T CB 1.173 69.690 68.868 -0.585 0.000 0.923 68 T HN 0.400 nan 8.240 nan 0.000 0.468 69 D N 2.658 122.968 120.400 -0.150 0.000 2.469 69 D HA 0.008 4.618 4.640 -0.050 0.000 0.240 69 D C 0.179 176.510 176.300 0.052 0.000 1.087 69 D CA -0.185 53.815 54.000 0.001 0.000 0.876 69 D CB -0.232 40.620 40.800 0.086 0.000 1.160 69 D HN 0.576 nan 8.370 nan 0.000 0.497 70 Y N 1.453 121.707 120.300 -0.077 0.000 2.304 70 Y HA 0.310 4.830 4.550 -0.050 0.000 0.328 70 Y C -0.702 175.220 175.900 0.038 0.000 1.123 70 Y CA -0.922 57.176 58.100 -0.003 0.000 1.218 70 Y CB 0.958 39.432 38.460 0.023 0.000 1.207 70 Y HN 0.040 nan 8.280 nan 0.000 0.495 71 W N 9.049 129.888 121.300 -0.768 0.000 2.424 71 W HA 0.371 5.002 4.660 -0.049 0.000 0.318 71 W C -1.720 174.361 176.519 -0.731 0.000 1.016 71 W CA -0.957 56.042 57.345 -0.576 0.000 1.268 71 W CB 1.476 30.703 29.460 -0.389 0.000 1.297 71 W HN 0.592 nan 8.180 nan 0.000 0.428 72 Q N 5.139 124.274 119.800 -1.109 0.000 2.314 72 Q HA 0.233 4.543 4.340 -0.050 0.000 0.259 72 Q C -1.473 173.777 176.000 -1.249 0.000 0.951 72 Q CA 0.050 55.284 55.803 -0.948 0.000 0.909 72 Q CB 1.052 29.533 28.738 -0.428 0.000 1.236 72 Q HN 0.457 nan 8.270 nan 0.000 0.444 73 N N 4.564 122.725 118.700 -0.898 0.000 2.675 73 N HA 0.257 4.968 4.740 -0.050 0.000 0.254 73 N C -2.425 172.995 175.510 -0.150 0.000 1.224 73 N CA -0.401 52.306 53.050 -0.571 0.000 0.777 73 N CB 0.310 38.496 38.487 -0.501 0.000 1.256 73 N HN 0.650 nan 8.380 nan 0.000 0.531 74 W N 2.682 123.858 121.300 -0.208 0.000 2.706 74 W HA 0.717 5.346 4.660 -0.051 0.000 0.346 74 W C -0.845 175.684 176.519 0.016 0.000 1.071 74 W CA -0.440 56.852 57.345 -0.088 0.000 1.206 74 W CB 1.915 31.332 29.460 -0.072 0.000 1.413 74 W HN 0.271 nan 8.180 nan 0.000 0.542 75 T N 3.237 117.139 114.554 -1.088 0.000 3.579 75 T HA 0.080 4.400 4.350 -0.050 0.000 0.360 75 T C -0.199 173.717 174.700 -1.306 0.000 1.285 75 T CA -0.314 61.219 62.100 -0.945 0.000 1.127 75 T CB 0.552 69.205 68.868 -0.358 0.000 1.244 75 T HN 0.541 nan 8.240 nan 0.000 0.476 76 D N 2.608 122.349 120.400 -1.099 0.000 2.371 76 D HA 0.203 4.813 4.640 -0.050 0.000 0.234 76 D C 1.460 177.615 176.300 -0.242 0.000 1.049 76 D CA 0.678 54.361 54.000 -0.527 0.000 0.907 76 D CB -0.759 40.003 40.800 -0.063 0.000 0.891 76 D HN 1.354 nan 8.370 nan 0.000 0.531 77 G N -0.392 108.256 108.800 -0.254 0.000 2.314 77 G HA2 -0.162 3.768 3.960 -0.050 0.000 0.292 77 G HA3 -0.162 3.768 3.960 -0.050 0.000 0.292 77 G C 0.841 175.703 174.900 -0.064 0.000 1.059 77 G CA 0.177 45.192 45.100 -0.141 0.000 0.982 77 G HN 0.684 nan 8.290 nan 0.000 0.505 78 G N -1.221 107.560 108.800 -0.031 0.000 2.784 78 G HA2 0.606 4.537 3.960 -0.050 0.000 0.208 78 G HA3 0.606 4.537 3.960 -0.050 0.000 0.208 78 G C 0.792 175.695 174.900 0.004 0.000 1.120 78 G CA 0.974 46.076 45.100 0.002 0.000 0.774 78 G HN 1.421 nan 8.290 nan 0.000 0.528 79 G N -0.466 108.339 108.800 0.009 0.000 2.921 79 G HA2 0.492 4.423 3.960 -0.050 0.000 0.291 79 G HA3 0.492 4.423 3.960 -0.050 0.000 0.291 79 G C -1.294 173.601 174.900 -0.009 0.000 1.370 79 G CA -0.731 44.379 45.100 0.016 0.000 0.847 79 G HN -0.052 nan 8.290 nan 0.000 0.532 80 I N 1.105 121.673 120.570 -0.003 0.000 2.371 80 I HA 0.384 4.524 4.170 -0.050 0.000 0.290 80 I C -0.267 175.825 176.117 -0.042 0.000 1.028 80 I CA -0.649 60.635 61.300 -0.027 0.000 1.345 80 I CB 0.757 38.743 38.000 -0.024 0.000 1.407 80 I HN 0.013 nan 8.210 nan 0.000 0.501 81 V N 6.587 126.448 119.914 -0.089 0.000 2.419 81 V HA 0.289 4.380 4.120 -0.050 0.000 0.287 81 V C 0.224 176.267 176.094 -0.085 0.000 1.017 81 V CA -0.811 61.394 62.300 -0.158 0.000 0.844 81 V CB 1.498 33.123 31.823 -0.330 0.000 1.011 81 V HN 0.730 nan 8.190 nan 0.000 0.429 82 N N 3.580 122.264 118.700 -0.028 0.000 2.558 82 N HA 0.544 5.254 4.740 -0.050 0.000 0.233 82 N C -0.214 175.339 175.510 0.072 0.000 1.038 82 N CA -0.177 52.883 53.050 0.015 0.000 0.934 82 N CB 0.912 39.408 38.487 0.015 0.000 1.175 82 N HN 0.833 nan 8.380 nan 0.000 0.512 83 A N 3.880 126.757 122.820 0.095 0.000 2.267 83 A HA 0.411 4.701 4.320 -0.050 0.000 0.315 83 A C -0.416 177.312 177.584 0.240 0.000 1.297 83 A CA -0.554 51.614 52.037 0.219 0.000 0.865 83 A CB 0.878 20.016 19.000 0.229 0.000 1.165 83 A HN 0.398 nan 8.150 nan 0.000 0.513 84 V N 3.397 123.434 119.914 0.205 0.000 2.370 84 V HA 0.180 4.270 4.120 -0.050 0.000 0.279 84 V C 0.377 176.404 176.094 -0.111 0.000 1.029 84 V CA -0.843 61.485 62.300 0.048 0.000 0.870 84 V CB 1.244 33.083 31.823 0.027 0.000 0.984 84 V HN 0.876 nan 8.190 nan 0.000 0.451 85 N N 4.634 123.050 118.700 -0.474 0.000 2.466 85 N HA 0.157 4.867 4.740 -0.050 0.000 0.263 85 N C 0.560 175.784 175.510 -0.478 0.000 1.178 85 N CA 0.314 52.763 53.050 -1.003 0.000 0.983 85 N CB 0.753 38.395 38.487 -1.408 0.000 1.331 85 N HN 0.816 nan 8.380 nan 0.000 0.500 86 G N 1.438 110.081 108.800 -0.262 0.000 2.647 86 G HA2 0.133 4.063 3.960 -0.050 0.000 0.271 86 G HA3 0.133 4.063 3.960 -0.050 0.000 0.271 86 G C -0.287 174.527 174.900 -0.143 0.000 1.300 86 G CA -0.389 44.632 45.100 -0.132 0.000 0.997 86 G HN 0.629 nan 8.290 nan 0.000 0.533 87 S N -0.846 114.803 115.700 -0.084 0.000 2.513 87 S HA 0.607 5.048 4.470 -0.050 0.000 0.276 87 S C 1.018 175.592 174.600 -0.045 0.000 1.254 87 S CA 0.421 58.581 58.200 -0.066 0.000 1.053 87 S CB 0.962 64.139 63.200 -0.038 0.000 0.958 87 S HN 2.425 nan 8.310 nan 0.000 0.491 88 G N 2.956 111.732 108.800 -0.041 0.000 2.652 88 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.278 88 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.278 88 G C 0.612 175.486 174.900 -0.042 0.000 1.263 88 G CA 0.138 45.227 45.100 -0.018 0.000 0.966 88 G HN 1.845 nan 8.290 nan 0.000 0.544 89 G N 0.954 109.716 108.800 -0.063 0.000 3.377 89 G HA2 0.406 4.336 3.960 -0.050 0.000 0.257 89 G HA3 0.406 4.336 3.960 -0.050 0.000 0.257 89 G C 0.383 175.264 174.900 -0.031 0.000 1.038 89 G CA 0.976 46.030 45.100 -0.077 0.000 0.809 89 G HN 0.763 nan 8.290 nan 0.000 0.526 90 N N 0.313 118.987 118.700 -0.044 0.000 2.515 90 N HA 0.466 5.176 4.740 -0.050 0.000 0.279 90 N C -1.006 174.590 175.510 0.144 0.000 1.164 90 N CA -0.196 52.840 53.050 -0.023 0.000 0.982 90 N CB 1.185 39.630 38.487 -0.069 0.000 1.170 90 N HN 0.248 nan 8.380 nan 0.000 0.474 91 Y N -1.518 118.792 120.300 0.016 0.000 2.687 91 Y HA 0.373 4.893 4.550 -0.051 0.000 0.338 91 Y C -1.558 174.421 175.900 0.130 0.000 1.189 91 Y CA -1.163 56.980 58.100 0.073 0.000 1.097 91 Y CB 0.279 38.884 38.460 0.242 0.000 1.342 91 Y HN 0.476 nan 8.280 nan 0.000 0.461 92 S N 1.017 116.857 115.700 0.233 0.000 2.632 92 S HA 0.936 5.376 4.470 -0.050 0.000 0.289 92 S C -1.870 172.927 174.600 0.330 0.000 1.115 92 S CA -0.721 57.581 58.200 0.170 0.000 0.889 92 S CB 1.954 65.212 63.200 0.096 0.000 1.116 92 S HN 1.117 nan 8.310 nan 0.000 0.486 93 V N 2.129 122.237 119.914 0.323 0.000 2.612 93 V HA 0.476 4.567 4.120 -0.050 0.000 0.301 93 V C -1.204 175.100 176.094 0.350 0.000 1.059 93 V CA -0.783 61.747 62.300 0.383 0.000 0.886 93 V CB 1.826 33.960 31.823 0.518 0.000 1.007 93 V HN 0.986 nan 8.190 nan 0.000 0.426 94 N N 4.824 123.640 118.700 0.194 0.000 2.621 94 N HA 0.345 5.055 4.740 -0.050 0.000 0.237 94 N C -0.994 174.544 175.510 0.047 0.000 0.997 94 N CA -0.379 52.688 53.050 0.029 0.000 0.918 94 N CB 1.686 40.155 38.487 -0.030 0.000 1.122 94 N HN 0.814 nan 8.380 nan 0.000 0.510 95 W N 1.554 122.796 121.300 -0.098 0.000 2.570 95 W HA 0.677 5.306 4.660 -0.052 0.000 0.337 95 W C -0.455 176.028 176.519 -0.060 0.000 1.067 95 W CA -1.002 56.252 57.345 -0.152 0.000 1.229 95 W CB 1.112 30.408 29.460 -0.273 0.000 1.355 95 W HN 0.074 nan 8.180 nan 0.000 0.555 96 S N 2.291 118.034 115.700 0.070 0.000 2.619 96 S HA 0.240 4.681 4.470 -0.050 0.000 0.280 96 S C -0.085 174.556 174.600 0.068 0.000 1.150 96 S CA -0.685 57.512 58.200 -0.006 0.000 0.978 96 S CB 0.441 63.608 63.200 -0.056 0.000 1.041 96 S HN 0.816 nan 8.310 nan 0.000 0.485 97 N N 2.650 121.388 118.700 0.064 0.000 2.702 97 N HA -0.174 4.537 4.740 -0.050 0.000 0.255 97 N C 0.225 175.779 175.510 0.074 0.000 0.983 97 N CA 1.151 54.233 53.050 0.053 0.000 0.768 97 N CB -0.600 37.892 38.487 0.008 0.000 0.918 97 N HN 0.843 nan 8.380 nan 0.000 0.540 98 T N -3.725 110.932 114.554 0.172 0.000 2.810 98 T HA 0.609 4.929 4.350 -0.050 0.000 0.277 98 T C 1.257 176.006 174.700 0.083 0.000 0.973 98 T CA -0.051 62.156 62.100 0.178 0.000 0.949 98 T CB 1.866 70.957 68.868 0.371 0.000 1.075 98 T HN 0.154 nan 8.240 nan 0.000 0.537 99 G N 0.102 108.966 108.800 0.105 0.000 3.387 99 G HA2 0.265 4.196 3.960 -0.050 0.000 0.195 99 G HA3 0.265 4.196 3.960 -0.050 0.000 0.195 99 G C -0.043 175.040 174.900 0.304 0.000 1.853 99 G CA -0.559 44.574 45.100 0.055 0.000 0.879 99 G HN 0.838 nan 8.290 nan 0.000 0.651 100 N N -0.093 118.884 118.700 0.463 0.000 2.473 100 N HA 0.543 5.254 4.740 -0.050 0.000 0.291 100 N C -1.494 174.263 175.510 0.411 0.000 1.083 100 N CA -0.314 53.001 53.050 0.441 0.000 0.951 100 N CB 1.464 40.224 38.487 0.455 0.000 1.164 100 N HN 0.354 nan 8.380 nan 0.000 0.480 101 F N -0.413 119.691 119.950 0.255 0.000 2.703 101 F HA 0.546 5.045 4.527 -0.046 0.000 0.308 101 F C -1.989 173.893 175.800 0.137 0.000 1.126 101 F CA -0.955 57.175 58.000 0.218 0.000 0.959 101 F CB 0.781 39.773 39.000 -0.013 0.000 1.297 101 F HN -0.004 nan 8.300 nan 0.000 0.441 102 V N 2.833 122.993 119.914 0.410 0.000 2.569 102 V HA 0.680 4.770 4.120 -0.050 0.000 0.301 102 V C -1.142 174.988 176.094 0.060 0.000 1.044 102 V CA -0.740 61.607 62.300 0.079 0.000 0.874 102 V CB 1.607 33.322 31.823 -0.180 0.000 1.002 102 V HN 0.810 nan 8.190 nan 0.000 0.424 103 V N 3.525 123.451 119.914 0.021 0.000 2.525 103 V HA 1.005 5.096 4.120 -0.050 0.000 0.299 103 V C 0.364 176.248 176.094 -0.351 0.000 1.034 103 V CA 0.055 62.231 62.300 -0.208 0.000 0.863 103 V CB 1.591 33.404 31.823 -0.017 0.000 0.999 103 V HN 1.114 nan 8.190 nan 0.000 0.423 104 G N 3.983 112.359 108.800 -0.705 0.000 2.547 104 G HA2 0.577 4.507 3.960 -0.050 0.000 0.291 104 G HA3 0.577 4.507 3.960 -0.050 0.000 0.291 104 G C -1.868 172.721 174.900 -0.519 0.000 1.471 104 G CA -0.897 43.799 45.100 -0.674 0.000 0.798 104 G HN 0.519 nan 8.290 nan 0.000 0.504 105 K N 0.110 120.363 120.400 -0.246 0.000 2.270 105 K HA 0.788 5.078 4.320 -0.050 0.000 0.255 105 K C 0.274 176.808 176.600 -0.110 0.000 0.936 105 K CA -0.496 55.766 56.287 -0.042 0.000 0.809 105 K CB 2.483 35.036 32.500 0.090 0.000 1.131 105 K HN 0.876 nan 8.250 nan 0.000 0.427 106 G N 1.771 110.473 108.800 -0.164 0.000 3.349 106 G HA2 0.294 4.224 3.960 -0.050 0.000 0.155 106 G HA3 0.294 4.224 3.960 -0.050 0.000 0.155 106 G C -1.559 172.984 174.900 -0.595 0.000 1.219 106 G CA -0.460 44.352 45.100 -0.480 0.000 1.356 106 G HN 0.496 nan 8.290 nan 0.000 0.687 107 W N 0.876 122.290 121.300 0.190 0.000 2.957 107 W HA 0.426 5.055 4.660 -0.051 0.000 0.336 107 W C 0.649 177.189 176.519 0.034 0.000 1.087 107 W CA -0.404 57.022 57.345 0.135 0.000 1.235 107 W CB 1.735 31.237 29.460 0.070 0.000 1.399 107 W HN 0.414 nan 8.180 nan 0.000 0.480 108 T N 1.446 116.139 114.554 0.230 0.000 2.699 108 T HA -0.116 4.205 4.350 -0.050 0.000 0.268 108 T C 0.720 175.433 174.700 0.022 0.000 1.036 108 T CA 1.618 63.724 62.100 0.011 0.000 1.147 108 T CB 0.009 68.974 68.868 0.162 0.000 0.862 108 T HN 0.194 nan 8.240 nan 0.000 0.446 109 T N 1.279 115.910 114.554 0.129 0.000 2.809 109 T HA 0.557 4.877 4.350 -0.050 0.000 0.284 109 T C 0.256 175.005 174.700 0.081 0.000 0.992 109 T CA -0.717 61.448 62.100 0.107 0.000 0.957 109 T CB 1.614 70.532 68.868 0.083 0.000 0.942 109 T HN 0.252 nan 8.240 nan 0.000 0.439 110 G N 1.542 110.421 108.800 0.131 0.000 2.483 110 G HA2 0.456 4.387 3.960 -0.050 0.000 0.248 110 G HA3 0.456 4.387 3.960 -0.050 0.000 0.248 110 G C -0.344 174.198 174.900 -0.596 0.000 1.248 110 G CA -0.320 44.795 45.100 0.024 0.000 0.838 110 G HN 0.646 nan 8.290 nan 0.000 0.566 111 S N 1.963 117.211 115.700 -0.753 0.000 2.532 111 S HA 0.595 5.035 4.470 -0.050 0.000 0.299 111 S C -1.496 172.570 174.600 -0.890 0.000 1.105 111 S CA -1.567 56.084 58.200 -0.916 0.000 1.018 111 S CB 2.346 65.276 63.200 -0.450 0.000 1.021 111 S HN 0.362 nan 8.310 nan 0.000 0.483 112 P HA 0.066 nan 4.420 nan 0.000 0.239 112 P C 0.143 176.980 177.300 -0.772 0.000 1.184 112 P CA 0.670 63.306 63.100 -0.774 0.000 0.760 112 P CB -0.181 31.017 31.700 -0.836 0.000 0.884 113 F N -1.204 118.613 119.950 -0.221 0.000 2.706 113 F HA 0.327 4.825 4.527 -0.049 0.000 0.313 113 F C 1.344 177.056 175.800 -0.147 0.000 1.096 113 F CA -0.950 56.949 58.000 -0.167 0.000 1.219 113 F CB -0.355 38.541 39.000 -0.174 0.000 1.051 113 F HN -0.260 nan 8.300 nan 0.000 0.568 114 R N 1.276 121.741 120.500 -0.057 0.000 2.697 114 R HA 0.213 4.524 4.340 -0.050 0.000 0.265 114 R C -0.632 175.620 176.300 -0.081 0.000 1.009 114 R CA 0.800 56.779 56.100 -0.201 0.000 1.099 114 R CB 0.031 30.081 30.300 -0.417 0.000 0.965 114 R HN 0.049 nan 8.270 nan 0.000 0.428 115 T N 4.844 119.325 114.554 -0.121 0.000 2.879 115 T HA 0.536 4.856 4.350 -0.050 0.000 0.290 115 T C -0.519 174.208 174.700 0.045 0.000 0.993 115 T CA -0.510 61.590 62.100 0.001 0.000 0.975 115 T CB 0.800 69.685 68.868 0.028 0.000 0.981 115 T HN 0.436 nan 8.240 nan 0.000 0.439 116 I N 3.558 124.216 120.570 0.147 0.000 2.447 116 I HA 0.377 4.517 4.170 -0.050 0.000 0.287 116 I C -0.609 175.726 176.117 0.363 0.000 1.023 116 I CA -0.825 60.650 61.300 0.292 0.000 1.083 116 I CB 1.687 39.871 38.000 0.308 0.000 1.245 116 I HN 0.468 nan 8.210 nan 0.000 0.434 117 N N 6.715 125.675 118.700 0.434 0.000 2.392 117 N HA 0.492 5.203 4.740 -0.050 0.000 0.283 117 N C -1.378 174.519 175.510 0.644 0.000 1.003 117 N CA -0.474 52.853 53.050 0.463 0.000 0.892 117 N CB 2.089 40.817 38.487 0.402 0.000 1.193 117 N HN 0.544 nan 8.380 nan 0.000 0.487 118 Y N -0.739 119.799 120.300 0.396 0.000 2.571 118 Y HA 0.527 5.046 4.550 -0.052 0.000 0.341 118 Y C -1.424 174.657 175.900 0.301 0.000 1.076 118 Y CA -1.291 56.960 58.100 0.251 0.000 1.029 118 Y CB 1.410 39.958 38.460 0.146 0.000 1.308 118 Y HN 0.365 nan 8.280 nan 0.000 0.461 119 N N 2.119 120.993 118.700 0.289 0.000 2.623 119 N HA 0.583 5.293 4.740 -0.050 0.000 0.256 119 N C -1.257 174.385 175.510 0.220 0.000 1.045 119 N CA -0.358 52.822 53.050 0.218 0.000 0.863 119 N CB 1.403 40.117 38.487 0.379 0.000 1.182 119 N HN 1.010 nan 8.380 nan 0.000 0.523 120 A N 2.638 125.618 122.820 0.267 0.000 2.770 120 A HA 0.291 4.582 4.320 -0.050 0.000 0.292 120 A C 1.564 179.258 177.584 0.183 0.000 1.604 120 A CA 0.155 52.346 52.037 0.257 0.000 1.271 120 A CB -0.891 18.293 19.000 0.306 0.000 1.075 120 A HN 0.857 nan 8.150 nan 0.000 0.573 121 G N 1.225 110.105 108.800 0.133 0.000 2.469 121 G HA2 0.058 3.988 3.960 -0.050 0.000 0.220 121 G HA3 0.058 3.988 3.960 -0.050 0.000 0.220 121 G C 0.541 175.518 174.900 0.129 0.000 1.136 121 G CA 1.510 46.677 45.100 0.111 0.000 0.759 121 G HN 0.817 nan 8.290 nan 0.000 0.562 122 V N -0.805 119.209 119.914 0.167 0.000 2.817 122 V HA 0.436 4.526 4.120 -0.050 0.000 0.303 122 V C -1.697 174.600 176.094 0.338 0.000 1.151 122 V CA -1.023 61.394 62.300 0.194 0.000 0.929 122 V CB 2.445 34.339 31.823 0.118 0.000 1.030 122 V HN 0.362 nan 8.190 nan 0.000 0.427 123 W N 6.602 127.966 121.300 0.107 0.000 2.485 123 W HA 0.689 5.316 4.660 -0.056 0.000 0.297 123 W C -0.529 176.065 176.519 0.125 0.000 0.999 123 W CA -0.634 56.799 57.345 0.146 0.000 1.512 123 W CB 1.579 31.125 29.460 0.145 0.000 1.322 123 W HN 0.666 nan 8.180 nan 0.000 0.419 124 A N 7.378 130.048 122.820 -0.250 0.000 3.218 124 A HA 0.356 4.646 4.320 -0.050 0.000 0.321 124 A C -2.613 174.726 177.584 -0.407 0.000 1.012 124 A CA -1.192 50.671 52.037 -0.291 0.000 0.948 124 A CB 0.094 19.000 19.000 -0.158 0.000 1.050 124 A HN 0.249 nan 8.150 nan 0.000 0.492 125 P HA 0.156 nan 4.420 nan 0.000 0.276 125 P C -0.793 176.430 177.300 -0.129 0.000 1.243 125 P CA 0.039 62.974 63.100 -0.276 0.000 0.768 125 P CB 0.563 31.989 31.700 -0.457 0.000 0.856 126 N N 2.369 121.024 118.700 -0.075 0.000 3.112 126 N HA 0.518 5.228 4.740 -0.050 0.000 0.270 126 N C 0.444 175.981 175.510 0.045 0.000 1.385 126 N CA -0.294 52.729 53.050 -0.046 0.000 0.986 126 N CB 0.863 39.278 38.487 -0.120 0.000 1.261 126 N HN 0.647 nan 8.380 nan 0.000 0.495 127 G N 0.791 109.654 108.800 0.104 0.000 2.366 127 G HA2 -0.133 3.797 3.960 -0.050 0.000 0.190 127 G HA3 -0.133 3.797 3.960 -0.050 0.000 0.190 127 G C -1.643 173.360 174.900 0.172 0.000 1.299 127 G CA -0.937 44.242 45.100 0.133 0.000 1.056 127 G HN 0.388 nan 8.290 nan 0.000 0.468 128 N N 0.751 119.538 118.700 0.144 0.000 2.419 128 N HA 0.544 5.255 4.740 -0.050 0.000 0.264 128 N C -0.229 175.274 175.510 -0.012 0.000 1.031 128 N CA 0.272 53.382 53.050 0.100 0.000 0.951 128 N CB 1.081 39.594 38.487 0.043 0.000 1.101 128 N HN 1.088 nan 8.380 nan 0.000 0.488 129 G N 2.604 111.419 108.800 0.025 0.000 2.766 129 G HA2 0.374 4.305 3.960 -0.050 0.000 0.297 129 G HA3 0.374 4.305 3.960 -0.050 0.000 0.297 129 G C -2.051 173.116 174.900 0.445 0.000 1.431 129 G CA -0.375 44.733 45.100 0.013 0.000 1.042 129 G HN 0.413 nan 8.290 nan 0.000 0.542 130 Y N 1.048 121.655 120.300 0.513 0.000 2.352 130 Y HA 0.521 5.040 4.550 -0.051 0.000 0.339 130 Y C 0.102 176.173 175.900 0.285 0.000 0.992 130 Y CA -1.798 56.584 58.100 0.470 0.000 1.100 130 Y CB 2.192 40.859 38.460 0.345 0.000 1.192 130 Y HN 0.410 nan 8.280 nan 0.000 0.458 131 L N 3.821 125.032 121.223 -0.019 0.000 2.422 131 L HA 0.412 4.722 4.340 -0.050 0.000 0.256 131 L C 0.010 176.857 176.870 -0.038 0.000 1.202 131 L CA 0.272 54.891 54.840 -0.369 0.000 1.119 131 L CB -0.442 40.986 42.059 -1.051 0.000 1.383 131 L HN 0.697 nan 8.230 nan 0.000 0.411 132 T N 3.138 117.766 114.554 0.125 0.000 2.907 132 T HA 0.472 4.792 4.350 -0.050 0.000 0.292 132 T C -0.775 174.003 174.700 0.130 0.000 1.043 132 T CA -0.752 61.467 62.100 0.198 0.000 1.003 132 T CB 1.097 70.207 68.868 0.403 0.000 1.084 132 T HN 0.458 nan 8.240 nan 0.000 0.483 133 L N 4.956 126.242 121.223 0.105 0.000 2.360 133 L HA 0.636 4.947 4.340 -0.050 0.000 0.276 133 L C -1.434 175.483 176.870 0.077 0.000 1.121 133 L CA -0.309 54.575 54.840 0.073 0.000 0.845 133 L CB 0.285 42.343 42.059 -0.001 0.000 1.143 133 L HN 0.755 nan 8.230 nan 0.000 0.452 134 Y N 4.539 124.764 120.300 -0.126 0.000 2.477 134 Y HA 0.831 5.350 4.550 -0.052 0.000 0.347 134 Y C -0.123 175.497 175.900 -0.466 0.000 0.981 134 Y CA -0.027 57.840 58.100 -0.387 0.000 1.033 134 Y CB 2.113 40.427 38.460 -0.243 0.000 1.245 134 Y HN 0.837 nan 8.280 nan 0.000 0.455 135 G N 2.333 110.092 108.800 -1.737 0.000 2.368 135 G HA2 0.375 4.305 3.960 -0.050 0.000 0.293 135 G HA3 0.375 4.305 3.960 -0.050 0.000 0.293 135 G C -2.528 171.176 174.900 -1.994 0.000 1.467 135 G CA -0.936 43.230 45.100 -1.556 0.000 0.804 135 G HN 0.579 nan 8.290 nan 0.000 0.535 136 W N -0.415 120.142 121.300 -1.237 0.000 2.929 136 W HA 0.801 5.434 4.660 -0.045 0.000 0.345 136 W C 0.236 176.453 176.519 -0.502 0.000 1.151 136 W CA -0.171 56.648 57.345 -0.877 0.000 1.111 136 W CB 2.343 31.303 29.460 -0.834 0.000 1.449 136 W HN 0.846 nan 8.180 nan 0.000 0.572 137 T N -1.114 113.307 114.554 -0.222 0.000 2.894 137 T HA 0.816 5.137 4.350 -0.050 0.000 0.309 137 T C -1.021 173.530 174.700 -0.248 0.000 1.208 137 T CA -1.196 60.698 62.100 -0.344 0.000 1.016 137 T CB 2.083 70.571 68.868 -0.633 0.000 1.192 137 T HN 0.327 nan 8.240 nan 0.000 0.491 138 R N 0.622 120.984 120.500 -0.229 0.000 2.732 138 R HA 0.786 5.096 4.340 -0.050 0.000 0.278 138 R C -0.192 176.016 176.300 -0.153 0.000 0.976 138 R CA -0.525 55.474 56.100 -0.167 0.000 0.963 138 R CB 1.413 31.636 30.300 -0.128 0.000 1.150 138 R HN 0.899 nan 8.270 nan 0.000 0.478 139 S N 0.905 116.537 115.700 -0.114 0.000 3.625 139 S HA -0.087 4.353 4.470 -0.050 0.000 0.426 139 S C -2.236 172.308 174.600 -0.094 0.000 0.884 139 S CA 0.124 58.274 58.200 -0.084 0.000 1.322 139 S CB -1.428 61.734 63.200 -0.063 0.000 0.905 139 S HN 0.549 nan 8.310 nan 0.000 0.586 140 P HA 0.434 nan 4.420 nan 0.000 0.278 140 P C -0.043 177.177 177.300 -0.132 0.000 1.266 140 P CA -0.913 62.134 63.100 -0.089 0.000 0.807 140 P CB 0.634 32.295 31.700 -0.066 0.000 1.094 141 L N 1.763 122.917 121.223 -0.115 0.000 2.456 141 L HA 0.306 4.616 4.340 -0.050 0.000 0.277 141 L C -0.543 176.222 176.870 -0.175 0.000 1.124 141 L CA 0.467 55.218 54.840 -0.147 0.000 0.880 141 L CB -1.246 40.724 42.059 -0.147 0.000 1.192 141 L HN 0.185 nan 8.230 nan 0.000 0.463 142 I N 4.611 125.027 120.570 -0.255 0.000 2.656 142 I HA 0.343 4.483 4.170 -0.050 0.000 0.292 142 I C -0.712 175.012 176.117 -0.655 0.000 1.144 142 I CA -0.644 60.409 61.300 -0.412 0.000 1.038 142 I CB 2.289 39.984 38.000 -0.509 0.000 1.244 142 I HN 0.551 nan 8.210 nan 0.000 0.420 143 E N 6.250 125.909 120.200 -0.901 0.000 2.114 143 E HA 0.327 4.647 4.350 -0.050 0.000 0.266 143 E C -1.667 174.258 176.600 -1.126 0.000 0.896 143 E CA -0.619 54.847 56.400 -1.557 0.000 0.750 143 E CB 0.995 29.619 29.700 -1.792 0.000 1.121 143 E HN 0.455 nan 8.360 nan 0.000 0.413 144 Y N 2.449 122.137 120.300 -1.021 0.000 2.419 144 Y HA 0.592 5.111 4.550 -0.052 0.000 0.328 144 Y C -1.425 174.025 175.900 -0.749 0.000 1.162 144 Y CA -1.073 56.651 58.100 -0.627 0.000 1.174 144 Y CB 0.694 39.123 38.460 -0.052 0.000 1.228 144 Y HN 0.286 nan 8.280 nan 0.000 0.473 145 Y N 0.889 121.079 120.300 -0.184 0.000 2.477 145 Y HA 0.652 5.177 4.550 -0.043 0.000 0.347 145 Y C -1.090 174.940 175.900 0.215 0.000 0.981 145 Y CA -1.326 56.674 58.100 -0.167 0.000 1.033 145 Y CB 2.647 40.669 38.460 -0.728 0.000 1.245 145 Y HN 0.535 nan 8.280 nan 0.000 0.455 146 V N 4.184 124.297 119.914 0.330 0.000 2.443 146 V HA 0.279 4.369 4.120 -0.050 0.000 0.272 146 V C -1.021 175.241 176.094 0.280 0.000 1.002 146 V CA -0.776 61.656 62.300 0.220 0.000 0.840 146 V CB 1.146 32.916 31.823 -0.088 0.000 1.042 146 V HN 0.525 nan 8.190 nan 0.000 0.446 147 V N 3.576 123.730 119.914 0.400 0.000 2.406 147 V HA 0.375 4.466 4.120 -0.050 0.000 0.272 147 V C 0.611 177.000 176.094 0.493 0.000 1.043 147 V CA -0.138 62.402 62.300 0.400 0.000 0.915 147 V CB 1.583 33.612 31.823 0.343 0.000 0.988 147 V HN 0.729 nan 8.190 nan 0.000 0.466 148 D N 1.688 122.313 120.400 0.376 0.000 2.338 148 D HA 0.146 4.757 4.640 -0.050 0.000 0.208 148 D C 0.847 177.263 176.300 0.194 0.000 0.997 148 D CA 0.796 54.995 54.000 0.332 0.000 0.880 148 D CB 0.984 41.968 40.800 0.308 0.000 0.980 148 D HN 0.549 nan 8.370 nan 0.000 0.509 149 S N -1.382 114.396 115.700 0.131 0.000 2.625 149 S HA 0.638 5.078 4.470 -0.050 0.000 0.271 149 S C -1.954 172.845 174.600 0.331 0.000 1.161 149 S CA -0.880 57.253 58.200 -0.112 0.000 0.820 149 S CB 0.850 63.752 63.200 -0.497 0.000 1.137 149 S HN 0.198 nan 8.310 nan 0.000 0.470 150 W N 0.090 121.645 121.300 0.424 0.000 2.871 150 W HA 0.808 5.442 4.660 -0.043 0.000 0.416 150 W C 0.116 177.051 176.519 0.694 0.000 1.108 150 W CA -0.355 57.398 57.345 0.682 0.000 1.179 150 W CB -0.048 29.714 29.460 0.503 0.000 1.479 150 W HN 0.820 nan 8.180 nan 0.000 0.598 151 G N -0.141 109.122 108.800 0.772 0.000 2.968 151 G HA2 0.306 4.236 3.960 -0.050 0.000 0.206 151 G HA3 0.306 4.236 3.960 -0.050 0.000 0.206 151 G C 0.751 175.919 174.900 0.447 0.000 2.051 151 G CA 0.485 45.844 45.100 0.433 0.000 0.773 151 G HN 0.861 nan 8.290 nan 0.000 0.741 152 T N -2.906 111.871 114.554 0.372 0.000 3.100 152 T HA 0.244 4.564 4.350 -0.050 0.000 0.253 152 T C -0.052 174.886 174.700 0.396 0.000 1.118 152 T CA 0.336 62.628 62.100 0.320 0.000 1.058 152 T CB -0.126 68.871 68.868 0.214 0.000 0.953 152 T HN 0.250 nan 8.240 nan 0.000 0.515 153 Y N 1.234 121.720 120.300 0.311 0.000 2.386 153 Y HA 0.553 5.089 4.550 -0.024 0.000 0.334 153 Y C -0.551 175.331 175.900 -0.031 0.000 1.002 153 Y CA -1.815 56.373 58.100 0.148 0.000 1.068 153 Y CB 1.513 40.033 38.460 0.100 0.000 1.203 153 Y HN -0.041 nan 8.280 nan 0.000 0.443 154 R N 7.329 127.232 120.500 -0.996 0.000 2.221 154 R HA 0.461 4.771 4.340 -0.050 0.000 0.327 154 R C -2.776 172.621 176.300 -1.505 0.000 1.033 154 R CA -1.909 53.314 56.100 -1.461 0.000 0.887 154 R CB 0.851 30.407 30.300 -1.239 0.000 1.057 154 R HN 0.423 nan 8.270 nan 0.000 0.455 155 P HA 0.046 nan 4.420 nan 0.000 0.269 155 P C -0.738 175.890 177.300 -1.120 0.000 1.252 155 P CA 0.072 62.547 63.100 -1.042 0.000 0.780 155 P CB 1.169 32.138 31.700 -1.218 0.000 0.829 156 T N 0.570 114.474 114.554 -1.083 0.000 2.804 156 T HA 0.912 5.233 4.350 -0.050 0.000 0.272 156 T C 0.225 174.271 174.700 -1.090 0.000 0.986 156 T CA -0.413 60.842 62.100 -1.409 0.000 0.999 156 T CB 1.863 70.135 68.868 -0.994 0.000 1.307 156 T HN 0.467 nan 8.240 nan 0.000 0.586 157 G N -0.285 107.979 108.800 -0.894 0.000 2.404 157 G HA2 0.384 4.315 3.960 -0.050 0.000 0.253 157 G HA3 0.384 4.315 3.960 -0.050 0.000 0.253 157 G C -0.983 173.895 174.900 -0.037 0.000 1.253 157 G CA -0.380 44.508 45.100 -0.354 0.000 0.917 157 G HN 0.869 nan 8.290 nan 0.000 0.480 158 T N 1.373 115.968 114.554 0.068 0.000 2.761 158 T HA 0.328 4.648 4.350 -0.050 0.000 0.287 158 T C -0.244 174.608 174.700 0.254 0.000 0.931 158 T CA 0.325 62.505 62.100 0.133 0.000 1.164 158 T CB 0.233 69.139 68.868 0.064 0.000 0.876 158 T HN 0.508 nan 8.240 nan 0.000 0.534 159 Y N 3.461 123.861 120.300 0.167 0.000 2.442 159 Y HA 0.166 4.713 4.550 -0.006 0.000 0.330 159 Y C 1.136 176.972 175.900 -0.106 0.000 1.129 159 Y CA 0.079 58.200 58.100 0.035 0.000 1.365 159 Y CB 0.499 38.986 38.460 0.046 0.000 1.233 159 Y HN 0.576 nan 8.280 nan 0.000 0.529 160 K N 4.076 123.937 120.400 -0.899 0.000 2.502 160 K HA 0.425 4.716 4.320 -0.050 0.000 0.211 160 K C 0.356 176.241 176.600 -1.190 0.000 1.259 160 K CA 0.417 56.222 56.287 -0.804 0.000 0.983 160 K CB 1.287 33.438 32.500 -0.582 0.000 1.054 160 K HN 0.909 nan 8.250 nan 0.000 0.572 161 G N 1.127 109.037 108.800 -1.483 0.000 2.350 161 G HA2 0.024 3.954 3.960 -0.050 0.000 0.276 161 G HA3 0.024 3.954 3.960 -0.050 0.000 0.276 161 G C -1.212 173.408 174.900 -0.466 0.000 1.313 161 G CA -0.378 44.197 45.100 -0.875 0.000 0.903 161 G HN 0.028 nan 8.290 nan 0.000 0.490 162 T N -3.175 111.322 114.554 -0.095 0.000 2.865 162 T HA 0.854 5.174 4.350 -0.050 0.000 0.294 162 T C -1.292 173.451 174.700 0.073 0.000 1.119 162 T CA -0.331 61.792 62.100 0.038 0.000 1.007 162 T CB 1.906 70.838 68.868 0.106 0.000 1.225 162 T HN 2.097 nan 8.240 nan 0.000 0.515 163 V N 0.916 120.891 119.914 0.101 0.000 2.817 163 V HA 0.613 4.703 4.120 -0.050 0.000 0.303 163 V C -1.816 174.331 176.094 0.088 0.000 1.151 163 V CA -0.913 61.408 62.300 0.035 0.000 0.929 163 V CB 2.123 33.893 31.823 -0.088 0.000 1.030 163 V HN 1.021 nan 8.190 nan 0.000 0.427 164 K N 3.647 124.071 120.400 0.041 0.000 2.227 164 K HA 0.767 5.058 4.320 -0.050 0.000 0.280 164 K C -0.523 176.095 176.600 0.029 0.000 1.041 164 K CA 0.065 56.400 56.287 0.080 0.000 0.905 164 K CB 1.658 34.188 32.500 0.049 0.000 1.068 164 K HN 0.614 nan 8.250 nan 0.000 0.470 165 S N 2.841 118.620 115.700 0.130 0.000 2.592 165 S HA 0.194 4.634 4.470 -0.050 0.000 0.275 165 S C -1.453 173.278 174.600 0.218 0.000 1.169 165 S CA -0.739 57.501 58.200 0.066 0.000 0.958 165 S CB 0.415 63.492 63.200 -0.204 0.000 1.095 165 S HN 0.770 nan 8.310 nan 0.000 0.471 166 D N 3.195 123.677 120.400 0.138 0.000 2.746 166 D HA -0.153 4.457 4.640 -0.050 0.000 0.236 166 D C 0.886 177.275 176.300 0.148 0.000 1.129 166 D CA 1.643 55.734 54.000 0.152 0.000 0.691 166 D CB -1.581 39.345 40.800 0.210 0.000 1.077 166 D HN 1.588 nan 8.370 nan 0.000 0.432 167 G N -1.084 107.782 108.800 0.110 0.000 2.168 167 G HA2 -0.085 3.845 3.960 -0.050 0.000 0.257 167 G HA3 -0.085 3.845 3.960 -0.050 0.000 0.257 167 G C 0.520 175.471 174.900 0.085 0.000 0.997 167 G CA 0.645 45.794 45.100 0.082 0.000 0.708 167 G HN 1.103 nan 8.290 nan 0.000 0.520 168 G N -1.226 107.654 108.800 0.133 0.000 2.662 168 G HA2 0.666 4.596 3.960 -0.050 0.000 0.302 168 G HA3 0.666 4.596 3.960 -0.050 0.000 0.302 168 G C -0.574 174.373 174.900 0.078 0.000 1.389 168 G CA 0.271 45.404 45.100 0.054 0.000 0.998 168 G HN 0.528 nan 8.290 nan 0.000 0.502 169 T N 1.570 116.108 114.554 -0.027 0.000 2.799 169 T HA 0.508 4.829 4.350 -0.050 0.000 0.286 169 T C -1.064 173.619 174.700 -0.029 0.000 0.973 169 T CA 0.169 62.310 62.100 0.067 0.000 1.035 169 T CB 0.615 69.520 68.868 0.062 0.000 0.932 169 T HN 0.322 nan 8.240 nan 0.000 0.469 170 Y N 1.072 121.455 120.300 0.138 0.000 2.429 170 Y HA 0.407 4.928 4.550 -0.047 0.000 0.342 170 Y C 0.354 176.326 175.900 0.120 0.000 1.004 170 Y CA -1.394 56.815 58.100 0.182 0.000 1.075 170 Y CB 1.112 39.739 38.460 0.278 0.000 1.214 170 Y HN 0.512 nan 8.280 nan 0.000 0.455 171 D N 2.607 123.141 120.400 0.223 0.000 2.264 171 D HA 0.386 4.996 4.640 -0.050 0.000 0.249 171 D C -0.345 175.856 176.300 -0.165 0.000 1.070 171 D CA 0.010 54.020 54.000 0.017 0.000 0.912 171 D CB 1.315 42.103 40.800 -0.021 0.000 1.193 171 D HN 0.369 nan 8.370 nan 0.000 0.427 172 I N 2.071 122.375 120.570 -0.443 0.000 2.377 172 I HA 0.293 4.433 4.170 -0.050 0.000 0.293 172 I C -0.796 174.915 176.117 -0.677 0.000 0.987 172 I CA -0.703 60.372 61.300 -0.375 0.000 1.185 172 I CB 0.747 38.583 38.000 -0.273 0.000 1.341 172 I HN 0.179 nan 8.210 nan 0.000 0.455 173 Y N 2.381 122.673 120.300 -0.013 0.000 2.553 173 Y HA 0.523 5.022 4.550 -0.086 0.000 0.347 173 Y C 0.162 176.085 175.900 0.039 0.000 1.019 173 Y CA -1.073 57.007 58.100 -0.034 0.000 1.032 173 Y CB 2.326 40.726 38.460 -0.099 0.000 1.284 173 Y HN 0.488 nan 8.280 nan 0.000 0.466 174 T N -1.283 113.385 114.554 0.190 0.000 2.824 174 T HA 0.760 5.081 4.350 -0.050 0.000 0.282 174 T C -0.431 174.348 174.700 0.131 0.000 0.993 174 T CA -0.779 61.433 62.100 0.186 0.000 0.967 174 T CB 1.512 70.437 68.868 0.095 0.000 0.960 174 T HN 0.714 nan 8.240 nan 0.000 0.441 175 T N -0.582 114.068 114.554 0.160 0.000 2.901 175 T HA 0.781 5.101 4.350 -0.050 0.000 0.293 175 T C -0.644 174.017 174.700 -0.065 0.000 1.084 175 T CA -0.805 61.317 62.100 0.037 0.000 1.008 175 T CB 1.906 70.801 68.868 0.046 0.000 1.170 175 T HN 0.639 nan 8.240 nan 0.000 0.509 176 T N 1.643 116.096 114.554 -0.168 0.000 2.861 176 T HA 0.636 4.956 4.350 -0.050 0.000 0.287 176 T C -0.641 173.740 174.700 -0.532 0.000 1.003 176 T CA -0.893 60.977 62.100 -0.383 0.000 0.977 176 T CB 1.356 69.997 68.868 -0.377 0.000 0.996 176 T HN 0.544 nan 8.240 nan 0.000 0.448 177 R N 1.599 121.612 120.500 -0.811 0.000 2.670 177 R HA 0.444 4.755 4.340 -0.050 0.000 0.289 177 R C -1.458 174.369 176.300 -0.789 0.000 0.965 177 R CA -0.787 54.888 56.100 -0.710 0.000 0.899 177 R CB 1.966 31.850 30.300 -0.693 0.000 1.173 177 R HN 0.643 nan 8.270 nan 0.000 0.456 178 Y N 1.937 122.146 120.300 -0.151 0.000 2.555 178 Y HA 0.232 4.751 4.550 -0.051 0.000 0.326 178 Y C -0.149 175.745 175.900 -0.011 0.000 0.984 178 Y CA -0.725 57.337 58.100 -0.064 0.000 1.298 178 Y CB 0.977 39.410 38.460 -0.044 0.000 1.094 178 Y HN 0.706 nan 8.280 nan 0.000 0.500 179 N N 0.573 119.355 118.700 0.138 0.000 3.362 179 N HA -0.076 4.634 4.740 -0.050 0.000 0.243 179 N C -0.936 174.668 175.510 0.157 0.000 1.124 179 N CA 0.366 53.499 53.050 0.140 0.000 0.832 179 N CB -1.177 37.381 38.487 0.118 0.000 1.142 179 N HN 0.610 nan 8.380 nan 0.000 0.543 180 A N -0.283 122.683 122.820 0.242 0.000 2.325 180 A HA 0.891 5.182 4.320 -0.050 0.000 0.333 180 A C -1.922 175.884 177.584 0.370 0.000 1.155 180 A CA -1.187 51.059 52.037 0.348 0.000 0.814 180 A CB 1.510 20.767 19.000 0.428 0.000 1.206 180 A HN -0.030 nan 8.150 nan 0.000 0.482 181 P HA 0.350 nan 4.420 nan 0.000 0.275 181 P C 0.462 177.528 177.300 -0.389 0.000 1.290 181 P CA 0.266 63.321 63.100 -0.076 0.000 0.746 181 P CB 0.460 32.119 31.700 -0.068 0.000 1.708 182 S N -2.862 112.477 115.700 -0.602 0.000 2.929 182 S HA 0.499 4.939 4.470 -0.050 0.000 0.311 182 S C -0.739 173.258 174.600 -1.004 0.000 1.213 182 S CA -0.745 56.682 58.200 -1.288 0.000 0.908 182 S CB -0.545 61.958 63.200 -1.162 0.000 1.287 182 S HN 0.213 nan 8.310 nan 0.000 0.594 183 I N 0.000 119.955 120.570 -1.024 0.000 2.984 183 I HA 0.000 4.140 4.170 -0.050 0.000 0.288 183 I CA 0.000 60.968 61.300 -0.553 0.000 1.566 183 I CB 0.000 37.705 38.000 -0.492 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494