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 3jyg_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.548 174.600 -0.087 0.000 1.055 0 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 0 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 1 L N 3.207 124.347 121.223 -0.139 0.000 2.334 1 L HA 0.690 5.030 4.340 -0.001 0.000 0.273 1 L C -0.728 175.862 176.870 -0.467 0.000 1.013 1 L CA -0.817 53.838 54.840 -0.308 0.000 0.816 1 L CB 1.589 43.420 42.059 -0.379 0.000 1.278 1 L HN 0.553 nan 8.230 nan 0.000 0.431 2 I N 1.518 121.792 120.570 -0.492 0.000 2.509 2 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 2 I C -1.199 174.632 176.117 -0.476 0.000 1.020 2 I CA -0.550 60.513 61.300 -0.395 0.000 1.088 2 I CB 1.964 39.874 38.000 -0.150 0.000 1.267 2 I HN 0.392 nan 8.210 nan 0.000 0.430 3 Y N 4.502 124.816 120.300 0.023 0.000 2.352 3 Y HA 0.567 5.116 4.550 -0.000 0.000 0.339 3 Y C -0.085 175.835 175.900 0.034 0.000 0.992 3 Y CA -0.599 57.515 58.100 0.023 0.000 1.100 3 Y CB 1.574 40.040 38.460 0.009 0.000 1.192 3 Y HN 0.432 nan 8.280 nan 0.000 0.458 4 Q N 3.542 123.454 119.800 0.186 0.000 2.421 4 Q HA 0.721 5.060 4.340 -0.001 0.000 0.280 4 Q C -1.271 174.812 176.000 0.138 0.000 1.085 4 Q CA -1.142 54.753 55.803 0.153 0.000 0.807 4 Q CB 3.540 32.377 28.738 0.165 0.000 1.405 4 Q HN 0.749 nan 8.270 nan 0.000 0.419 5 I N -2.190 118.449 120.570 0.115 0.000 3.002 5 I HA 1.000 5.170 4.170 -0.001 0.000 0.310 5 I C -1.277 174.917 176.117 0.127 0.000 1.087 5 I CA -1.087 60.294 61.300 0.135 0.000 1.017 5 I CB 2.381 40.384 38.000 0.004 0.000 1.226 5 I HN 0.562 nan 8.210 nan 0.000 0.443 6 A N 3.069 125.971 122.820 0.137 0.000 2.427 6 A HA 0.766 5.085 4.320 -0.001 0.000 0.298 6 A C -1.114 176.439 177.584 -0.051 0.000 1.036 6 A CA -0.664 51.293 52.037 -0.133 0.000 0.701 6 A CB 1.638 20.376 19.000 -0.438 0.000 1.250 6 A HN 0.800 nan 8.150 nan 0.000 0.412 7 K N 1.647 121.998 120.400 -0.081 0.000 2.371 7 K HA 0.532 4.852 4.320 -0.001 0.000 0.251 7 K C -0.797 175.583 176.600 -0.366 0.000 0.934 7 K CA -0.369 55.765 56.287 -0.254 0.000 0.798 7 K CB 1.574 33.958 32.500 -0.193 0.000 1.204 7 K HN 0.785 nan 8.250 nan 0.000 0.427 8 E N 2.725 122.621 120.200 -0.506 0.000 2.231 8 E HA 0.320 4.670 4.350 -0.001 0.000 0.277 8 E C -1.125 175.061 176.600 -0.690 0.000 0.999 8 E CA -0.566 55.598 56.400 -0.393 0.000 0.827 8 E CB 1.069 30.628 29.700 -0.234 0.000 1.101 8 E HN 0.273 nan 8.360 nan 0.000 0.393 9 F N 1.332 121.320 119.950 0.064 0.000 2.539 9 F HA 0.302 4.828 4.527 -0.001 0.000 0.318 9 F C -0.070 175.806 175.800 0.126 0.000 1.135 9 F CA -0.996 57.055 58.000 0.085 0.000 0.915 9 F CB 1.698 40.764 39.000 0.110 0.000 1.176 9 F HN 0.199 nan 8.300 nan 0.000 0.440 10 D N 3.474 124.026 120.400 0.253 0.000 2.252 10 D HA 0.625 5.265 4.640 -0.001 0.000 0.245 10 D C -0.878 175.628 176.300 0.344 0.000 1.009 10 D CA -0.067 54.048 54.000 0.192 0.000 0.870 10 D CB 2.770 43.608 40.800 0.063 0.000 1.251 10 D HN 0.374 nan 8.370 nan 0.000 0.460 11 F N -0.973 119.025 119.950 0.080 0.000 2.741 11 F HA 0.509 5.036 4.527 -0.001 0.000 0.311 11 F C -1.125 174.759 175.800 0.139 0.000 1.149 11 F CA -1.561 56.497 58.000 0.097 0.000 0.930 11 F CB 0.558 39.602 39.000 0.075 0.000 1.312 11 F HN 0.422 nan 8.300 nan 0.000 0.450 12 C N 1.908 121.290 119.300 0.136 0.000 2.493 12 C HA 1.005 5.464 4.460 -0.001 0.000 0.326 12 C C -1.045 174.025 174.990 0.134 0.000 1.200 12 C CA -0.851 58.140 59.018 -0.046 0.000 1.739 12 C CB 0.489 28.103 27.740 -0.211 0.000 2.300 12 C HN 1.364 nan 8.230 nan 0.000 0.500 13 Y N 0.287 120.511 120.300 -0.126 0.000 2.656 13 Y HA 0.792 5.342 4.550 -0.001 0.000 0.334 13 Y C -0.330 175.485 175.900 -0.143 0.000 1.179 13 Y CA -0.576 57.496 58.100 -0.048 0.000 1.050 13 Y CB 0.752 39.283 38.460 0.118 0.000 1.308 13 Y HN 1.138 nan 8.280 nan 0.000 0.456 14 G N 0.297 109.015 108.800 -0.135 0.000 2.441 14 G HA2 0.661 4.620 3.960 -0.001 0.000 0.334 14 G HA3 0.661 4.620 3.960 -0.001 0.000 0.334 14 G C -1.557 172.938 174.900 -0.674 0.000 1.161 14 G CA -0.435 44.450 45.100 -0.357 0.000 0.935 14 G HN 1.344 nan 8.290 nan 0.000 0.488 15 H N -1.423 117.077 119.070 -0.950 0.000 2.883 15 H HA 0.765 5.321 4.556 -0.001 0.000 0.277 15 H C -1.069 174.020 175.328 -0.399 0.000 1.451 15 H CA -1.232 54.294 56.048 -0.870 0.000 1.157 15 H CB 1.520 31.176 29.762 -0.176 0.000 1.851 15 H HN 0.705 nan 8.280 nan 0.000 0.566 16 R N 1.079 121.410 120.500 -0.281 0.000 2.668 16 R HA 0.509 4.849 4.340 -0.001 0.000 0.272 16 R C -2.102 174.082 176.300 -0.194 0.000 1.019 16 R CA -0.861 55.157 56.100 -0.136 0.000 0.894 16 R CB 2.718 33.180 30.300 0.271 0.000 1.228 16 R HN 0.439 nan 8.270 nan 0.000 0.460 17 V N 5.963 125.805 119.914 -0.119 0.000 2.259 17 V HA 0.176 4.295 4.120 -0.001 0.000 0.267 17 V C 0.953 177.033 176.094 -0.023 0.000 1.051 17 V CA -0.622 61.627 62.300 -0.084 0.000 0.830 17 V CB 0.541 32.322 31.823 -0.071 0.000 1.080 17 V HN 0.858 nan 8.190 nan 0.000 0.467 18 W N 3.375 124.695 121.300 0.033 0.000 2.467 18 W HA -0.051 4.609 4.660 -0.000 0.000 0.275 18 W C 1.336 177.880 176.519 0.041 0.000 1.239 18 W CA 0.925 58.300 57.345 0.050 0.000 1.266 18 W CB -0.763 28.738 29.460 0.067 0.000 1.112 18 W HN 0.681 nan 8.180 nan 0.000 0.576 19 S N 0.183 115.460 115.700 -0.704 0.000 2.575 19 S HA -0.001 4.469 4.470 -0.001 0.000 0.215 19 S C 0.839 175.260 174.600 -0.299 0.000 0.966 19 S CA -0.323 57.470 58.200 -0.678 0.000 0.911 19 S CB -0.511 61.901 63.200 -1.314 0.000 0.780 19 S HN 0.343 nan 8.310 nan 0.000 0.514 20 Q N 1.500 121.183 119.800 -0.194 0.000 2.398 20 Q HA -0.022 4.317 4.340 -0.001 0.000 0.329 20 Q C -0.682 175.277 176.000 -0.070 0.000 1.079 20 Q CA 0.929 56.667 55.803 -0.109 0.000 1.041 20 Q CB 0.251 28.948 28.738 -0.069 0.000 1.084 20 Q HN 0.561 nan 8.270 nan 0.000 0.386 21 E N 3.659 123.822 120.200 -0.061 0.000 2.288 21 E HA 0.569 4.919 4.350 -0.001 0.000 0.268 21 E C -1.133 175.454 176.600 -0.021 0.000 0.885 21 E CA -0.758 55.623 56.400 -0.032 0.000 0.767 21 E CB 1.650 31.332 29.700 -0.030 0.000 1.220 21 E HN 0.508 nan 8.360 nan 0.000 0.427 22 L N 1.916 123.138 121.223 -0.002 0.000 2.408 22 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 22 L C -0.601 176.294 176.870 0.041 0.000 0.986 22 L CA -1.075 53.774 54.840 0.016 0.000 0.820 22 L CB 1.893 43.964 42.059 0.020 0.000 1.303 22 L HN 0.410 nan 8.230 nan 0.000 0.411 23 N N 3.459 122.201 118.700 0.071 0.000 2.420 23 N HA 0.258 4.997 4.740 -0.001 0.000 0.249 23 N C -2.079 173.538 175.510 0.177 0.000 1.033 23 N CA -1.908 51.224 53.050 0.136 0.000 0.944 23 N CB 1.770 40.373 38.487 0.192 0.000 1.113 23 N HN 0.250 nan 8.380 nan 0.000 0.502 24 P HA 0.032 nan 4.420 nan 0.000 0.229 24 P C 0.402 177.729 177.300 0.045 0.000 1.160 24 P CA 0.575 63.718 63.100 0.072 0.000 0.777 24 P CB 0.506 32.230 31.700 0.041 0.000 0.814 25 D N -1.154 119.270 120.400 0.040 0.000 2.182 25 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 25 D C 1.358 177.468 176.300 -0.317 0.000 0.986 25 D CA 1.248 55.163 54.000 -0.142 0.000 0.847 25 D CB -0.378 40.310 40.800 -0.187 0.000 0.942 25 D HN 0.247 nan 8.370 nan 0.000 0.467 26 F N 0.298 120.249 119.950 0.002 0.000 2.419 26 F HA 0.007 4.533 4.527 -0.001 0.000 0.283 26 F C 2.585 178.386 175.800 0.003 0.000 1.044 26 F CA 0.487 58.488 58.000 0.003 0.000 1.376 26 F CB -0.516 38.485 39.000 0.003 0.000 1.131 26 F HN -0.141 nan 8.300 nan 0.000 0.585 27 S N -0.125 115.687 115.700 0.186 0.000 2.453 27 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 27 S C 1.431 176.064 174.600 0.055 0.000 1.005 27 S CA 0.884 59.144 58.200 0.100 0.000 0.949 27 S CB -0.138 63.107 63.200 0.075 0.000 0.774 27 S HN 0.219 nan 8.310 nan 0.000 0.510 28 L N -0.146 121.100 121.223 0.038 0.000 4.081 28 L HA -0.166 4.173 4.340 -0.001 0.000 0.374 28 L C 0.065 176.945 176.870 0.015 0.000 0.713 28 L CA 1.983 56.830 54.840 0.012 0.000 2.809 28 L CB -1.919 40.144 42.059 0.007 0.000 0.820 28 L HN 0.560 nan 8.230 nan 0.000 0.697 29 D N 0.220 120.634 120.400 0.022 0.000 2.308 29 D HA 0.422 5.061 4.640 -0.001 0.000 0.242 29 D C -1.556 174.757 176.300 0.021 0.000 1.059 29 D CA -1.721 52.291 54.000 0.019 0.000 0.830 29 D CB 2.125 42.935 40.800 0.017 0.000 1.161 29 D HN 0.023 nan 8.370 nan 0.000 0.494 30 P HA -0.008 nan 4.420 nan 0.000 0.229 30 P C 0.972 178.279 177.300 0.011 0.000 1.160 30 P CA -0.119 62.993 63.100 0.020 0.000 0.777 30 P CB -0.120 31.593 31.700 0.022 0.000 0.814 31 C N 1.883 121.189 119.300 0.010 0.000 2.592 31 C HA 0.026 4.486 4.460 -0.001 0.000 0.408 31 C C 1.270 176.232 174.990 -0.046 0.000 1.436 31 C CA -0.397 58.621 59.018 -0.001 0.000 1.595 31 C CB -1.822 25.930 27.740 0.020 0.000 2.487 31 C HN 0.134 nan 8.230 nan 0.000 0.610 32 L N 7.509 128.686 121.223 -0.077 0.000 2.583 32 L HA 0.113 4.453 4.340 -0.001 0.000 0.239 32 L C 1.928 178.611 176.870 -0.313 0.000 1.347 32 L CA 0.038 54.803 54.840 -0.126 0.000 1.246 32 L CB -0.476 41.542 42.059 -0.068 0.000 1.496 32 L HN 0.998 nan 8.230 nan 0.000 0.413 33 S N -1.981 113.522 115.700 -0.327 0.000 2.419 33 S HA -0.225 4.244 4.470 -0.001 0.000 0.235 33 S C 1.811 176.164 174.600 -0.412 0.000 1.019 33 S CA 0.794 58.687 58.200 -0.512 0.000 0.982 33 S CB -0.476 62.610 63.200 -0.189 0.000 0.789 33 S HN 0.664 nan 8.310 nan 0.000 0.490 34 C N 1.948 121.117 119.300 -0.218 0.000 2.456 34 C HA 0.210 4.670 4.460 -0.001 0.000 0.279 34 C C 2.737 177.734 174.990 0.011 0.000 1.427 34 C CA 0.175 59.144 59.018 -0.082 0.000 1.778 34 C CB -1.415 26.334 27.740 0.016 0.000 1.842 34 C HN 0.582 nan 8.230 nan 0.000 0.531 35 R N -0.798 119.659 120.500 -0.072 0.000 2.280 35 R HA 0.022 4.362 4.340 -0.001 0.000 0.207 35 R C 0.271 176.675 176.300 0.174 0.000 1.043 35 R CA 0.313 56.444 56.100 0.051 0.000 1.006 35 R CB -0.264 30.064 30.300 0.046 0.000 0.885 35 R HN 0.724 nan 8.270 nan 0.000 0.467 36 H N 0.602 119.757 119.070 0.141 0.000 2.732 36 H HA 0.116 4.672 4.556 -0.001 0.000 0.351 36 H C 0.140 175.660 175.328 0.319 0.000 1.090 36 H CA -0.821 55.330 56.048 0.171 0.000 1.431 36 H CB 0.864 30.682 29.762 0.093 0.000 1.447 36 H HN -0.074 nan 8.280 nan 0.000 0.582 37 L N 5.186 126.650 121.223 0.400 0.000 2.513 37 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 37 L C 0.761 177.869 176.870 0.397 0.000 1.187 37 L CA 0.397 55.476 54.840 0.397 0.000 0.895 37 L CB -0.325 41.912 42.059 0.296 0.000 1.147 37 L HN 0.793 nan 8.230 nan 0.000 0.483 38 H N 1.975 121.154 119.070 0.182 0.000 3.480 38 H HA 0.795 5.351 4.556 -0.001 0.000 0.302 38 H C -0.485 174.795 175.328 -0.080 0.000 1.623 38 H CA -0.294 55.775 56.048 0.036 0.000 1.183 38 H CB 1.486 31.239 29.762 -0.016 0.000 1.766 38 H HN 0.529 nan 8.280 nan 0.000 0.726 39 G N -1.068 107.473 108.800 -0.431 0.000 2.548 39 G HA2 0.502 4.462 3.960 -0.001 0.000 0.301 39 G HA3 0.502 4.462 3.960 -0.001 0.000 0.301 39 G C -2.015 172.312 174.900 -0.955 0.000 1.349 39 G CA -0.609 44.071 45.100 -0.701 0.000 0.792 39 G HN 0.831 nan 8.290 nan 0.000 0.481 40 H N -1.115 117.541 119.070 -0.690 0.000 3.003 40 H HA 0.416 4.972 4.556 -0.001 0.000 0.327 40 H C -1.204 173.827 175.328 -0.495 0.000 1.353 40 H CA -0.596 55.122 56.048 -0.549 0.000 1.142 40 H CB 2.110 31.477 29.762 -0.657 0.000 1.864 40 H HN 0.579 nan 8.280 nan 0.000 0.529 41 Q N 0.939 120.650 119.800 -0.148 0.000 2.360 41 Q HA 0.478 4.818 4.340 -0.001 0.000 0.254 41 Q C -0.298 175.564 176.000 -0.230 0.000 0.975 41 Q CA -0.526 55.171 55.803 -0.178 0.000 0.912 41 Q CB 0.922 29.586 28.738 -0.123 0.000 1.212 41 Q HN 0.793 nan 8.270 nan 0.000 0.452 42 G N 3.343 111.926 108.800 -0.362 0.000 2.389 42 G HA2 0.425 4.385 3.960 -0.001 0.000 0.317 42 G HA3 0.425 4.385 3.960 -0.001 0.000 0.317 42 G C -1.304 173.280 174.900 -0.526 0.000 1.137 42 G CA -0.637 44.092 45.100 -0.619 0.000 0.870 42 G HN 0.592 nan 8.290 nan 0.000 0.496 43 K N 1.613 121.696 120.400 -0.529 0.000 2.463 43 K HA 0.507 4.827 4.320 -0.001 0.000 0.255 43 K C -1.065 175.480 176.600 -0.092 0.000 0.942 43 K CA -0.609 55.561 56.287 -0.195 0.000 0.814 43 K CB 2.019 34.425 32.500 -0.156 0.000 1.122 43 K HN 0.260 nan 8.250 nan 0.000 0.425 44 V N 6.155 126.212 119.914 0.237 0.000 2.407 44 V HA 0.379 4.498 4.120 -0.001 0.000 0.278 44 V C 0.051 176.358 176.094 0.355 0.000 1.037 44 V CA -0.633 61.906 62.300 0.398 0.000 0.900 44 V CB 1.042 33.226 31.823 0.601 0.000 0.983 44 V HN 0.664 nan 8.190 nan 0.000 0.459 45 I N 5.233 125.949 120.570 0.244 0.000 2.355 45 I HA 0.403 4.572 4.170 -0.001 0.000 0.288 45 I C -0.480 175.730 176.117 0.155 0.000 0.999 45 I CA -0.685 60.702 61.300 0.145 0.000 1.163 45 I CB 1.790 39.827 38.000 0.062 0.000 1.316 45 I HN 0.268 nan 8.210 nan 0.000 0.454 46 V N 6.064 126.054 119.914 0.128 0.000 2.370 46 V HA 0.288 4.407 4.120 -0.001 0.000 0.279 46 V C -0.027 176.034 176.094 -0.054 0.000 1.029 46 V CA -0.495 61.850 62.300 0.074 0.000 0.870 46 V CB 0.963 32.819 31.823 0.056 0.000 0.984 46 V HN 0.585 nan 8.190 nan 0.000 0.451 47 H N 5.869 124.956 119.070 0.029 0.000 2.504 47 H HA 0.513 5.069 4.556 -0.000 0.000 0.322 47 H C -0.717 174.634 175.328 0.037 0.000 1.055 47 H CA -0.449 55.625 56.048 0.044 0.000 1.231 47 H CB 1.812 31.587 29.762 0.022 0.000 1.417 47 H HN 0.423 nan 8.280 nan 0.000 0.472 48 L N 2.400 123.703 121.223 0.133 0.000 2.331 48 L HA 0.408 4.748 4.340 -0.001 0.000 0.275 48 L C 0.277 177.209 176.870 0.104 0.000 1.022 48 L CA -0.503 54.395 54.840 0.096 0.000 0.812 48 L CB 2.053 44.155 42.059 0.071 0.000 1.257 48 L HN 0.569 nan 8.230 nan 0.000 0.435 49 E N 1.560 121.813 120.200 0.089 0.000 2.293 49 E HA 0.600 4.950 4.350 -0.001 0.000 0.270 49 E C -1.459 175.194 176.600 0.089 0.000 0.879 49 E CA -0.479 55.979 56.400 0.097 0.000 0.756 49 E CB 2.284 32.036 29.700 0.088 0.000 1.208 49 E HN 0.655 nan 8.360 nan 0.000 0.428 50 S N 3.031 118.806 115.700 0.124 0.000 2.595 50 S HA 0.487 4.956 4.470 -0.001 0.000 0.281 50 S C 0.370 175.085 174.600 0.192 0.000 1.117 50 S CA -0.932 57.340 58.200 0.120 0.000 0.873 50 S CB 1.876 65.126 63.200 0.084 0.000 1.108 50 S HN 0.524 nan 8.310 nan 0.000 0.477 51 R N 1.066 121.655 120.500 0.148 0.000 2.240 51 R HA 0.207 4.547 4.340 -0.001 0.000 0.203 51 R C 0.439 176.909 176.300 0.284 0.000 1.011 51 R CA 0.715 56.916 56.100 0.168 0.000 1.007 51 R CB -0.488 29.865 30.300 0.088 0.000 0.911 51 R HN 0.921 nan 8.270 nan 0.000 0.468 52 E N 0.089 120.409 120.200 0.200 0.000 2.367 52 E HA 0.298 4.647 4.350 -0.001 0.000 0.273 52 E C -0.873 175.621 176.600 -0.175 0.000 0.903 52 E CA -0.695 55.741 56.400 0.060 0.000 0.764 52 E CB 1.621 31.335 29.700 0.023 0.000 1.252 52 E HN -0.130 nan 8.360 nan 0.000 0.446 53 L N 1.193 122.167 121.223 -0.415 0.000 2.357 53 L HA 0.359 4.699 4.340 -0.001 0.000 0.273 53 L C 0.261 177.023 176.870 -0.180 0.000 1.080 53 L CA -0.589 54.032 54.840 -0.366 0.000 0.803 53 L CB 1.011 42.775 42.059 -0.493 0.000 1.174 53 L HN 0.435 nan 8.230 nan 0.000 0.443 54 Q N 2.576 122.299 119.800 -0.129 0.000 2.321 54 Q HA 0.395 4.735 4.340 -0.001 0.000 0.270 54 Q C -0.599 175.357 176.000 -0.074 0.000 1.032 54 Q CA -0.815 54.941 55.803 -0.079 0.000 0.784 54 Q CB 2.299 31.008 28.738 -0.047 0.000 1.264 54 Q HN 0.478 nan 8.270 nan 0.000 0.448 55 R N 1.015 121.479 120.500 -0.061 0.000 3.641 55 R HA -0.231 4.109 4.340 -0.001 0.000 0.286 55 R C 0.467 176.724 176.300 -0.071 0.000 1.153 55 R CA 0.566 56.634 56.100 -0.053 0.000 0.775 55 R CB -2.075 28.203 30.300 -0.037 0.000 1.215 55 R HN 1.136 nan 8.270 nan 0.000 0.474 59 T N -0.206 114.299 114.554 -0.082 0.000 2.786 59 T HA 0.297 4.647 4.350 -0.001 0.000 0.316 59 T C -2.312 172.304 174.700 -0.141 0.000 1.503 59 T CA -0.245 61.856 62.100 0.001 0.000 1.019 59 T CB 1.906 70.862 68.868 0.146 0.000 1.415 59 T HN 0.392 nan 8.240 nan 0.000 0.496 60 D N 1.558 121.849 120.400 -0.183 0.000 2.424 60 D HA 0.086 4.726 4.640 -0.001 0.000 0.244 60 D C 1.046 177.190 176.300 -0.259 0.000 1.134 60 D CA 0.059 53.840 54.000 -0.364 0.000 0.881 60 D CB 0.472 40.941 40.800 -0.552 0.000 1.191 60 D HN 0.411 nan 8.370 nan 0.000 0.445 61 F N 2.560 122.471 119.950 -0.065 0.000 2.141 61 F HA -0.257 4.269 4.527 -0.001 0.000 0.300 61 F C 2.519 178.327 175.800 0.013 0.000 1.079 61 F CA 1.368 59.359 58.000 -0.015 0.000 1.264 61 F CB -0.835 38.145 39.000 -0.035 0.000 1.011 61 F HN 0.514 nan 8.300 nan 0.000 0.487 62 A N -1.355 121.528 122.820 0.105 0.000 2.172 62 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 62 A C 1.610 179.311 177.584 0.194 0.000 1.154 62 A CA 0.981 53.082 52.037 0.107 0.000 0.701 62 A CB -1.287 17.735 19.000 0.036 0.000 0.789 62 A HN 0.583 nan 8.150 nan 0.000 0.465 63 H N -1.049 118.136 119.070 0.193 0.000 2.563 63 H HA 0.157 4.713 4.556 -0.001 0.000 0.272 63 H C 0.843 176.384 175.328 0.354 0.000 1.005 63 H CA 0.233 56.427 56.048 0.243 0.000 1.171 63 H CB -0.002 29.860 29.762 0.167 0.000 1.351 63 H HN 0.383 nan 8.280 nan 0.000 0.602 64 L N 0.206 121.636 121.223 0.346 0.000 2.769 64 L HA 0.056 4.396 4.340 -0.001 0.000 0.240 64 L C 1.134 177.995 176.870 -0.014 0.000 1.163 64 L CA -0.260 54.630 54.840 0.084 0.000 0.962 64 L CB 0.205 42.392 42.059 0.214 0.000 1.258 64 L HN 0.216 nan 8.230 nan 0.000 0.513 65 N N 1.057 119.861 118.700 0.174 0.000 2.205 65 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 65 N C 1.705 177.277 175.510 0.103 0.000 1.015 65 N CA 1.438 54.583 53.050 0.158 0.000 0.862 65 N CB -0.154 38.448 38.487 0.192 0.000 0.986 65 N HN 0.587 nan 8.380 nan 0.000 0.429 66 W N 0.126 121.514 121.300 0.147 0.000 2.342 66 W HA -0.132 4.527 4.660 -0.001 0.000 0.297 66 W C 1.671 178.261 176.519 0.119 0.000 1.213 66 W CA 0.191 57.604 57.345 0.113 0.000 1.251 66 W CB -1.416 28.098 29.460 0.090 0.000 1.136 66 W HN -0.033 nan 8.180 nan 0.000 0.526 67 F N 2.704 121.861 119.950 -1.322 0.000 2.163 67 F HA -0.018 4.509 4.527 -0.001 0.000 0.297 67 F C 2.764 178.151 175.800 -0.688 0.000 1.094 67 F CA 2.390 59.559 58.000 -1.385 0.000 1.290 67 F CB -0.641 37.234 39.000 -1.875 0.000 1.017 67 F HN -0.211 nan 8.300 nan 0.000 0.483 68 K N 0.398 120.514 120.400 -0.473 0.000 2.032 68 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 68 K C 2.494 178.992 176.600 -0.169 0.000 1.048 68 K CA 1.706 57.883 56.287 -0.182 0.000 0.927 68 K CB -0.336 32.278 32.500 0.191 0.000 0.712 68 K HN 0.216 nan 8.250 nan 0.000 0.441 69 R N -0.295 120.153 120.500 -0.087 0.000 2.091 69 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 69 R C 2.275 178.523 176.300 -0.086 0.000 1.136 69 R CA 1.840 57.920 56.100 -0.034 0.000 0.959 69 R CB -0.430 29.910 30.300 0.065 0.000 0.856 69 R HN 0.308 nan 8.270 nan 0.000 0.437 70 F N 1.315 121.110 119.950 -0.257 0.000 2.102 70 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 70 F C 1.948 177.487 175.800 -0.436 0.000 1.105 70 F CA 1.418 59.244 58.000 -0.291 0.000 1.239 70 F CB -0.199 38.629 39.000 -0.286 0.000 0.991 70 F HN -0.050 nan 8.300 nan 0.000 0.474 71 I N 0.837 121.024 120.570 -0.638 0.000 2.091 71 I HA -0.329 3.841 4.170 -0.001 0.000 0.239 71 I C 2.091 177.904 176.117 -0.507 0.000 1.061 71 I CA 1.880 62.741 61.300 -0.732 0.000 1.317 71 I CB -1.463 36.159 38.000 -0.629 0.000 1.031 71 I HN 0.189 nan 8.210 nan 0.000 0.401 72 D N 0.698 120.924 120.400 -0.290 0.000 2.123 72 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 72 D C 2.131 178.328 176.300 -0.172 0.000 0.992 72 D CA 1.371 55.280 54.000 -0.151 0.000 0.833 72 D CB -0.177 40.578 40.800 -0.074 0.000 0.954 72 D HN 0.493 nan 8.370 nan 0.000 0.455 73 E N -0.615 119.451 120.200 -0.222 0.000 2.340 73 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 73 E C 1.689 178.142 176.600 -0.245 0.000 0.996 73 E CA 0.067 56.362 56.400 -0.174 0.000 0.869 73 E CB 0.871 30.509 29.700 -0.103 0.000 0.835 73 E HN 0.070 nan 8.360 nan 0.000 0.493 74 V N 0.089 119.721 119.914 -0.470 0.000 3.219 74 V HA 0.036 4.156 4.120 -0.001 0.000 0.240 74 V C 1.643 177.425 176.094 -0.519 0.000 1.222 74 V CA 0.469 62.425 62.300 -0.574 0.000 1.181 74 V CB 0.345 31.492 31.823 -1.125 0.000 0.941 74 V HN 0.167 nan 8.190 nan 0.000 0.471 75 L N -0.493 120.372 121.223 -0.595 0.000 2.425 75 L HA 0.267 4.607 4.340 -0.001 0.000 0.215 75 L C 0.770 177.544 176.870 -0.160 0.000 1.065 75 L CA 0.229 54.776 54.840 -0.489 0.000 0.842 75 L CB 0.127 41.624 42.059 -0.938 0.000 1.033 75 L HN 0.312 nan 8.230 nan 0.000 0.474 76 D N -0.329 120.011 120.400 -0.100 0.000 2.424 76 D HA 0.009 4.648 4.640 -0.001 0.000 0.244 76 D C 0.052 176.515 176.300 0.271 0.000 1.134 76 D CA 0.220 54.351 54.000 0.219 0.000 0.881 76 D CB 0.281 41.208 40.800 0.212 0.000 1.191 76 D HN 0.143 nan 8.370 nan 0.000 0.445 77 H N 1.088 120.250 119.070 0.153 0.000 2.770 77 H HA -0.164 4.391 4.556 -0.001 0.000 0.309 77 H C -0.427 174.944 175.328 0.071 0.000 1.206 77 H CA 0.894 56.995 56.048 0.089 0.000 1.147 77 H CB -0.733 29.053 29.762 0.040 0.000 1.422 77 H HN 0.248 nan 8.280 nan 0.000 0.420 78 R N -0.342 120.257 120.500 0.165 0.000 2.888 78 R HA 0.519 4.858 4.340 -0.001 0.000 0.266 78 R C -0.561 175.850 176.300 0.185 0.000 1.020 78 R CA -1.068 55.111 56.100 0.132 0.000 0.963 78 R CB 1.062 31.421 30.300 0.098 0.000 1.197 78 R HN 0.091 nan 8.270 nan 0.000 0.481 79 F N 1.580 121.537 119.950 0.012 0.000 2.404 79 F HA 0.470 4.996 4.527 -0.001 0.000 0.354 79 F C -0.033 175.895 175.800 0.214 0.000 1.122 79 F CA -0.742 57.317 58.000 0.098 0.000 1.080 79 F CB 0.704 39.685 39.000 -0.033 0.000 1.131 79 F HN 0.295 nan 8.300 nan 0.000 0.471 80 I N 8.096 128.662 120.570 -0.005 0.000 2.312 80 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 80 I C -0.423 175.774 176.117 0.134 0.000 1.031 80 I CA -0.295 61.055 61.300 0.084 0.000 1.293 80 I CB 1.033 39.048 38.000 0.025 0.000 1.403 80 I HN 0.521 nan 8.210 nan 0.000 0.484 81 I N 5.647 126.385 120.570 0.280 0.000 2.465 81 I HA 0.306 4.475 4.170 -0.001 0.000 0.291 81 I C -0.478 175.733 176.117 0.157 0.000 1.014 81 I CA -0.608 60.888 61.300 0.327 0.000 1.093 81 I CB 1.732 39.987 38.000 0.425 0.000 1.267 81 I HN 0.475 nan 8.210 nan 0.000 0.431 82 D N 6.072 126.570 120.400 0.163 0.000 2.425 82 D HA 0.009 4.649 4.640 -0.001 0.000 0.247 82 D C 1.056 177.413 176.300 0.095 0.000 1.147 82 D CA 0.372 54.435 54.000 0.106 0.000 0.879 82 D CB 1.185 42.174 40.800 0.315 0.000 1.179 82 D HN 0.637 nan 8.370 nan 0.000 0.456 83 I N 2.738 123.311 120.570 0.004 0.000 2.423 83 I HA -0.267 3.903 4.170 -0.001 0.000 0.254 83 I C 0.732 176.663 176.117 -0.310 0.000 1.151 83 I CA 1.220 62.382 61.300 -0.230 0.000 1.421 83 I CB 0.256 38.175 38.000 -0.136 0.000 1.079 83 I HN 0.298 nan 8.210 nan 0.000 0.431 84 D N 0.808 121.113 120.400 -0.159 0.000 2.349 84 D HA -0.062 4.577 4.640 -0.001 0.000 0.224 84 D C 0.439 176.331 176.300 -0.680 0.000 1.029 84 D CA 0.362 54.206 54.000 -0.261 0.000 0.879 84 D CB -0.452 40.333 40.800 -0.025 0.000 0.906 84 D HN 0.336 nan 8.370 nan 0.000 0.528 85 D N 0.974 121.007 120.400 -0.612 0.000 2.450 85 D HA -0.040 4.600 4.640 -0.001 0.000 0.247 85 D C -1.357 174.613 176.300 -0.550 0.000 1.162 85 D CA -1.360 52.092 54.000 -0.913 0.000 0.879 85 D CB 1.604 42.287 40.800 -0.194 0.000 1.163 85 D HN 0.010 nan 8.370 nan 0.000 0.472 86 P HA -0.106 nan 4.420 nan 0.000 0.221 86 P C 1.422 178.658 177.300 -0.107 0.000 1.145 86 P CA 0.739 63.671 63.100 -0.280 0.000 0.795 86 P CB 0.244 31.816 31.700 -0.213 0.000 0.775 87 L N -2.596 118.587 121.223 -0.068 0.000 2.591 87 L HA 0.079 4.419 4.340 -0.001 0.000 0.228 87 L C 2.213 179.073 176.870 -0.017 0.000 1.133 87 L CA -0.029 54.800 54.840 -0.018 0.000 0.880 87 L CB -0.738 41.328 42.059 0.011 0.000 1.033 87 L HN -0.146 nan 8.230 nan 0.000 0.450 88 F N 2.868 122.724 119.950 -0.157 0.000 2.065 88 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 88 F C -0.297 175.427 175.800 -0.126 0.000 1.112 88 F CA 2.036 59.935 58.000 -0.167 0.000 1.212 88 F CB -0.943 37.958 39.000 -0.166 0.000 0.975 88 F HN 0.108 nan 8.300 nan 0.000 0.476 89 P HA -0.090 nan 4.420 nan 0.000 0.223 89 P C 1.326 178.611 177.300 -0.025 0.000 1.151 89 P CA 1.744 64.893 63.100 0.081 0.000 0.787 89 P CB -0.240 31.503 31.700 0.072 0.000 0.788 90 T N 0.266 114.791 114.554 -0.049 0.000 2.809 90 T HA 0.055 4.404 4.350 -0.001 0.000 0.260 90 T C 1.898 176.543 174.700 -0.092 0.000 1.039 90 T CA 0.881 62.947 62.100 -0.057 0.000 1.141 90 T CB -0.591 68.254 68.868 -0.039 0.000 0.869 90 T HN 0.062 nan 8.240 nan 0.000 0.437 91 L N -0.020 121.102 121.223 -0.169 0.000 2.240 91 L HA 0.173 4.513 4.340 -0.001 0.000 0.211 91 L C 0.331 177.018 176.870 -0.305 0.000 1.106 91 L CA 0.655 55.359 54.840 -0.227 0.000 0.793 91 L CB -0.043 41.827 42.059 -0.315 0.000 0.927 91 L HN 0.164 nan 8.230 nan 0.000 0.446 92 L N 0.511 121.504 121.223 -0.385 0.000 2.784 92 L HA 0.230 4.570 4.340 -0.001 0.000 0.241 92 L C -1.392 175.545 176.870 0.112 0.000 1.352 92 L CA -0.756 53.996 54.840 -0.147 0.000 0.911 92 L CB 0.431 42.113 42.059 -0.628 0.000 1.227 92 L HN -0.173 nan 8.230 nan 0.000 0.501 93 P HA -0.188 nan 4.420 nan 0.000 0.219 93 P C 0.868 178.112 177.300 -0.092 0.000 1.146 93 P CA 1.519 64.615 63.100 -0.008 0.000 0.808 93 P CB 0.179 31.835 31.700 -0.074 0.000 0.779 94 H N -1.979 117.115 119.070 0.039 0.000 2.559 94 H HA 0.113 4.669 4.556 -0.001 0.000 0.273 94 H C 0.530 175.416 175.328 -0.736 0.000 1.000 94 H CA 0.791 56.626 56.048 -0.354 0.000 1.195 94 H CB -0.705 28.727 29.762 -0.551 0.000 1.368 94 H HN 0.195 nan 8.280 nan 0.000 0.592 95 F N -1.272 118.667 119.950 -0.018 0.000 2.814 95 F HA 0.426 4.952 4.527 -0.001 0.000 0.326 95 F C 1.667 177.539 175.800 0.119 0.000 1.159 95 F CA -0.124 57.880 58.000 0.006 0.000 1.234 95 F CB 0.193 39.175 39.000 -0.031 0.000 1.016 95 F HN 0.093 nan 8.300 nan 0.000 0.510 96 A N 0.574 123.481 122.820 0.145 0.000 1.948 96 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 96 A C 2.012 179.670 177.584 0.124 0.000 1.177 96 A CA 2.382 54.506 52.037 0.144 0.000 0.636 96 A CB -0.590 18.433 19.000 0.038 0.000 0.815 96 A HN 0.454 nan 8.150 nan 0.000 0.449 97 D N -1.631 118.813 120.400 0.073 0.000 2.363 97 D HA -0.042 4.597 4.640 -0.001 0.000 0.226 97 D C 0.602 176.934 176.300 0.053 0.000 1.020 97 D CA 0.672 54.696 54.000 0.040 0.000 0.892 97 D CB -0.458 40.346 40.800 0.008 0.000 0.900 97 D HN 0.515 nan 8.370 nan 0.000 0.531 98 K N -0.600 119.876 120.400 0.126 0.000 3.341 98 K HA -0.171 4.149 4.320 -0.001 0.000 0.305 98 K C -0.102 176.559 176.600 0.101 0.000 1.270 98 K CA 0.828 57.170 56.287 0.092 0.000 0.897 98 K CB -2.145 30.295 32.500 -0.099 0.000 1.264 98 K HN 0.502 nan 8.250 nan 0.000 0.468 99 S N -0.465 115.302 115.700 0.111 0.000 2.652 99 S HA 0.639 5.109 4.470 -0.001 0.000 0.270 99 S C 0.954 175.653 174.600 0.166 0.000 1.243 99 S CA -0.210 58.050 58.200 0.100 0.000 0.999 99 S CB 1.817 65.048 63.200 0.052 0.000 0.973 99 S HN 0.985 nan 8.310 nan 0.000 0.544 100 A N 0.248 123.145 122.820 0.128 0.000 2.925 100 A HA -0.109 4.210 4.320 -0.001 0.000 0.265 100 A C 0.057 177.693 177.584 0.087 0.000 1.419 100 A CA 0.630 52.755 52.037 0.146 0.000 0.807 100 A CB -2.616 16.508 19.000 0.208 0.000 1.043 100 A HN 0.814 nan 8.150 nan 0.000 0.600 101 L N -0.602 120.628 121.223 0.013 0.000 2.334 101 L HA 0.608 4.948 4.340 -0.001 0.000 0.277 101 L C 0.204 176.966 176.870 -0.180 0.000 1.075 101 L CA -0.953 53.776 54.840 -0.185 0.000 0.804 101 L CB 1.803 43.725 42.059 -0.229 0.000 1.174 101 L HN 0.097 nan 8.230 nan 0.000 0.438 102 V N 1.609 121.347 119.914 -0.294 0.000 2.350 102 V HA 0.274 4.394 4.120 -0.001 0.000 0.285 102 V C -0.439 175.485 176.094 -0.282 0.000 1.014 102 V CA -0.554 61.646 62.300 -0.166 0.000 0.831 102 V CB 0.925 32.693 31.823 -0.092 0.000 1.000 102 V HN 0.610 nan 8.190 nan 0.000 0.433 106 E N 0.812 121.191 120.200 0.299 0.000 2.515 106 E HA 0.054 4.403 4.350 -0.001 0.000 0.201 106 E C 0.876 177.901 176.600 0.708 0.000 1.071 106 E CA 0.954 57.588 56.400 0.389 0.000 0.880 106 E CB 0.056 29.964 29.700 0.346 0.000 0.828 106 E HN 0.430 nan 8.360 nan 0.000 0.540 107 G N 0.218 109.379 108.800 0.603 0.000 2.182 107 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 107 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 107 G C -0.330 175.016 174.900 0.743 0.000 1.042 107 G CA 0.436 45.916 45.100 0.633 0.000 0.775 107 G HN 0.374 nan 8.290 nan 0.000 0.501 108 Y N -2.114 118.531 120.300 0.575 0.000 2.633 108 Y HA 0.903 5.452 4.550 -0.001 0.000 0.339 108 Y C -0.020 175.884 175.900 0.006 0.000 1.045 108 Y CA -1.740 56.522 58.100 0.270 0.000 1.098 108 Y CB 1.074 39.671 38.460 0.229 0.000 1.296 108 Y HN 0.911 nan 8.280 nan 0.000 0.494 109 A N 1.944 124.435 122.820 -0.549 0.000 2.423 109 A HA 0.901 5.221 4.320 -0.001 0.000 0.304 109 A C -0.949 176.434 177.584 -0.334 0.000 1.104 109 A CA -1.306 50.210 52.037 -0.869 0.000 0.757 109 A CB 1.561 19.441 19.000 -1.866 0.000 1.313 109 A HN 0.798 nan 8.150 nan 0.000 0.423 110 R N 0.080 120.408 120.500 -0.287 0.000 2.892 110 R HA 0.609 4.948 4.340 -0.001 0.000 0.265 110 R C -0.289 175.797 176.300 -0.357 0.000 1.025 110 R CA -0.752 55.259 56.100 -0.149 0.000 0.982 110 R CB 1.665 32.020 30.300 0.091 0.000 1.185 110 R HN 0.761 nan 8.270 nan 0.000 0.484 111 V N -1.279 118.298 119.914 -0.562 0.000 3.096 111 V HA 0.092 4.212 4.120 -0.001 0.000 0.306 111 V C 0.241 175.894 176.094 -0.736 0.000 1.088 111 V CA -0.475 61.259 62.300 -0.943 0.000 1.129 111 V CB 0.753 31.526 31.823 -1.751 0.000 1.014 111 V HN 0.647 nan 8.190 nan 0.000 0.486 112 D N 1.948 122.101 120.400 -0.411 0.000 2.352 112 D HA 0.225 4.865 4.640 -0.001 0.000 0.245 112 D C 0.534 176.767 176.300 -0.112 0.000 1.224 112 D CA -0.270 53.652 54.000 -0.130 0.000 0.879 112 D CB 0.364 41.181 40.800 0.028 0.000 1.057 112 D HN 0.520 nan 8.370 nan 0.000 0.491 113 F N 1.844 121.822 119.950 0.046 0.000 2.494 113 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 113 F C 2.214 178.046 175.800 0.054 0.000 1.106 113 F CA 0.410 58.446 58.000 0.059 0.000 1.452 113 F CB 0.088 39.110 39.000 0.037 0.000 1.085 113 F HN 0.388 nan 8.300 nan 0.000 0.569 114 E N 0.363 120.663 120.200 0.165 0.000 2.077 114 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 114 E C 2.250 178.879 176.600 0.050 0.000 0.989 114 E CA 0.850 57.308 56.400 0.097 0.000 0.800 114 E CB -0.486 29.258 29.700 0.073 0.000 0.746 114 E HN 0.418 nan 8.360 nan 0.000 0.452 115 R N 1.363 121.882 120.500 0.032 0.000 2.200 115 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 115 R C 1.899 178.122 176.300 -0.129 0.000 1.127 115 R CA 1.161 57.218 56.100 -0.072 0.000 0.989 115 R CB -0.178 30.019 30.300 -0.172 0.000 0.869 115 R HN 0.266 nan 8.270 nan 0.000 0.459 116 I N -2.350 118.183 120.570 -0.061 0.000 3.856 116 I HA 0.286 4.456 4.170 -0.001 0.000 0.330 116 I C -0.492 175.626 176.117 0.002 0.000 1.546 116 I CA -0.794 60.446 61.300 -0.099 0.000 1.132 116 I CB 0.286 38.188 38.000 -0.164 0.000 1.157 116 I HN -0.166 nan 8.210 nan 0.000 0.440 117 K N 2.406 122.824 120.400 0.029 0.000 2.524 117 K HA 0.105 4.425 4.320 -0.001 0.000 0.279 117 K C 1.329 177.944 176.600 0.025 0.000 0.993 117 K CA 1.349 57.663 56.287 0.044 0.000 1.030 117 K CB 0.334 32.856 32.500 0.037 0.000 0.891 117 K HN 0.614 nan 8.250 nan 0.000 0.488 118 G N 2.412 111.230 108.800 0.030 0.000 2.187 118 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.261 118 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.261 118 G C 0.056 174.968 174.900 0.020 0.000 1.000 118 G CA 0.356 45.470 45.100 0.022 0.000 0.718 118 G HN 0.620 nan 8.290 nan 0.000 0.519 119 E N 0.575 120.785 120.200 0.017 0.000 2.369 119 E HA 0.430 4.779 4.350 -0.001 0.000 0.255 119 E C 1.277 177.897 176.600 0.034 0.000 1.172 119 E CA 0.354 56.763 56.400 0.015 0.000 0.932 119 E CB 0.819 30.498 29.700 -0.035 0.000 1.040 119 E HN 0.597 nan 8.360 nan 0.000 0.454 120 S N -0.174 115.550 115.700 0.040 0.000 2.589 120 S HA 0.064 4.533 4.470 -0.001 0.000 0.265 120 S C 1.165 175.790 174.600 0.041 0.000 1.342 120 S CA -0.263 57.960 58.200 0.037 0.000 1.005 120 S CB 0.972 64.195 63.200 0.037 0.000 0.909 120 S HN 0.360 nan 8.310 nan 0.000 0.555 121 S N 2.185 117.902 115.700 0.030 0.000 2.382 121 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 121 S C -0.975 173.640 174.600 0.026 0.000 1.027 121 S CA 1.384 59.600 58.200 0.026 0.000 0.991 121 S CB -1.447 61.761 63.200 0.013 0.000 0.823 121 S HN 0.678 nan 8.310 nan 0.000 0.469 122 P HA 0.023 nan 4.420 nan 0.000 0.219 122 P C 1.269 178.575 177.300 0.011 0.000 1.150 122 P CA 0.669 63.773 63.100 0.007 0.000 0.814 122 P CB -0.069 31.633 31.700 0.003 0.000 0.787 123 I N -1.029 119.567 120.570 0.043 0.000 2.226 123 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 123 I C 2.205 178.425 176.117 0.171 0.000 1.100 123 I CA 1.521 62.870 61.300 0.081 0.000 1.374 123 I CB -1.430 36.633 38.000 0.104 0.000 1.057 123 I HN -0.009 nan 8.210 nan 0.000 0.413 124 L N 0.247 121.568 121.223 0.164 0.000 2.083 124 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 124 L C 2.424 179.397 176.870 0.171 0.000 1.083 124 L CA 1.268 56.245 54.840 0.230 0.000 0.752 124 L CB -0.683 41.464 42.059 0.146 0.000 0.899 124 L HN 0.224 nan 8.230 nan 0.000 0.433 125 E N 0.243 120.480 120.200 0.061 0.000 2.077 125 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 125 E C 2.080 178.647 176.600 -0.055 0.000 0.989 125 E CA 1.208 57.609 56.400 0.003 0.000 0.800 125 E CB -0.201 29.485 29.700 -0.024 0.000 0.746 125 E HN 0.276 nan 8.360 nan 0.000 0.452 126 L N 0.122 121.275 121.223 -0.116 0.000 1.989 126 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 126 L C 1.986 178.651 176.870 -0.342 0.000 1.071 126 L CA 1.849 56.505 54.840 -0.307 0.000 0.749 126 L CB -0.620 41.215 42.059 -0.374 0.000 0.890 126 L HN 0.105 nan 8.230 nan 0.000 0.431 127 Y N 0.306 120.682 120.300 0.127 0.000 2.242 127 Y HA -0.134 4.416 4.550 -0.001 0.000 0.291 127 Y C 2.584 178.645 175.900 0.268 0.000 1.137 127 Y CA 1.289 59.516 58.100 0.211 0.000 1.181 127 Y CB -0.552 37.987 38.460 0.132 0.000 0.989 127 Y HN 0.285 nan 8.280 nan 0.000 0.527 128 E N -0.338 120.124 120.200 0.436 0.000 2.267 128 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 128 E C 2.122 178.790 176.600 0.113 0.000 0.998 128 E CA 1.153 57.735 56.400 0.304 0.000 0.830 128 E CB -0.259 29.493 29.700 0.086 0.000 0.751 128 E HN 0.402 nan 8.360 nan 0.000 0.491 129 S N 0.162 115.810 115.700 -0.087 0.000 2.414 129 S HA -0.010 4.460 4.470 -0.001 0.000 0.227 129 S C 0.509 175.016 174.600 -0.155 0.000 1.022 129 S CA 0.248 58.315 58.200 -0.223 0.000 0.958 129 S CB -0.077 62.815 63.200 -0.512 0.000 0.797 129 S HN 0.078 nan 8.310 nan 0.000 0.493 130 F N 1.786 121.794 119.950 0.097 0.000 2.427 130 F HA 0.370 4.897 4.527 -0.001 0.000 0.352 130 F C 0.050 175.903 175.800 0.088 0.000 1.100 130 F CA -0.884 57.173 58.000 0.096 0.000 1.191 130 F CB 0.538 39.536 39.000 -0.002 0.000 1.128 130 F HN -0.230 nan 8.300 nan 0.000 0.533 131 V N 5.009 125.101 119.914 0.297 0.000 2.357 131 V HA 0.350 4.469 4.120 -0.001 0.000 0.284 131 V C -0.345 175.832 176.094 0.140 0.000 1.018 131 V CA -0.823 61.588 62.300 0.184 0.000 0.841 131 V CB 1.412 33.274 31.823 0.065 0.000 0.991 131 V HN 0.477 nan 8.190 nan 0.000 0.437 132 V N 6.404 126.352 119.914 0.057 0.000 2.439 132 V HA 0.597 4.717 4.120 -0.001 0.000 0.282 132 V C 0.101 176.124 176.094 -0.119 0.000 1.039 132 V CA -0.386 61.897 62.300 -0.028 0.000 0.913 132 V CB 1.547 33.308 31.823 -0.103 0.000 0.983 132 V HN 0.734 nan 8.190 nan 0.000 0.460 133 V N 2.662 122.475 119.914 -0.168 0.000 3.001 133 V HA 0.646 4.765 4.120 -0.001 0.000 0.314 133 V C 0.027 175.997 176.094 -0.208 0.000 1.099 133 V CA -1.156 60.916 62.300 -0.379 0.000 0.989 133 V CB 2.240 33.313 31.823 -1.249 0.000 1.040 133 V HN 0.733 nan 8.190 nan 0.000 0.434 134 R N 2.145 122.568 120.500 -0.129 0.000 3.863 134 R HA 0.536 4.875 4.340 -0.001 0.000 0.304 134 R C -1.166 175.210 176.300 0.126 0.000 1.485 134 R CA 0.122 56.236 56.100 0.022 0.000 1.355 134 R CB -0.286 30.027 30.300 0.023 0.000 1.457 134 R HN 0.812 nan 8.270 nan 0.000 0.669 135 F N -4.776 115.207 119.950 0.054 0.000 2.770 135 F HA 0.244 4.771 4.527 -0.000 0.000 0.313 135 F C -0.863 175.003 175.800 0.110 0.000 1.154 135 F CA -1.502 56.533 58.000 0.058 0.000 0.923 135 F CB 0.684 39.682 39.000 -0.003 0.000 1.301 135 F HN -0.287 nan 8.300 nan 0.000 0.449 136 V N 3.673 123.791 119.914 0.339 0.000 2.479 136 V HA 0.303 4.423 4.120 -0.001 0.000 0.281 136 V C -1.746 174.543 176.094 0.325 0.000 1.031 136 V CA -1.670 60.761 62.300 0.217 0.000 1.038 136 V CB 1.016 32.798 31.823 -0.068 0.000 0.981 136 V HN 0.629 nan 8.190 nan 0.000 0.478 137 P HA 0.116 nan 4.420 nan 0.000 0.228 137 P C 0.346 177.873 177.300 0.379 0.000 1.748 137 P CA -0.202 63.116 63.100 0.364 0.000 0.909 137 P CB -0.831 31.031 31.700 0.270 0.000 1.882 138 T N -3.031 111.679 114.554 0.260 0.000 2.802 138 T HA 0.091 4.440 4.350 -0.001 0.000 0.305 138 T C 1.550 176.336 174.700 0.145 0.000 1.053 138 T CA -0.180 62.054 62.100 0.223 0.000 1.058 138 T CB 0.213 69.151 68.868 0.117 0.000 0.988 138 T HN -0.031 nan 8.240 nan 0.000 0.539 139 S N 1.048 116.850 115.700 0.170 0.000 2.374 139 S HA -0.160 4.310 4.470 -0.001 0.000 0.227 139 S C 1.987 176.613 174.600 0.044 0.000 1.037 139 S CA 1.775 60.063 58.200 0.147 0.000 1.024 139 S CB -0.542 62.874 63.200 0.360 0.000 0.861 139 S HN 0.850 nan 8.310 nan 0.000 0.456 140 E N 1.238 121.473 120.200 0.057 0.000 2.110 140 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 140 E C 2.326 178.895 176.600 -0.051 0.000 0.988 140 E CA 1.240 57.653 56.400 0.021 0.000 0.804 140 E CB -0.277 29.437 29.700 0.022 0.000 0.745 140 E HN 0.313 nan 8.360 nan 0.000 0.458 141 S N 0.136 115.788 115.700 -0.080 0.000 2.371 141 S HA -0.029 4.441 4.470 -0.001 0.000 0.224 141 S C 1.981 176.342 174.600 -0.398 0.000 1.029 141 S CA 0.652 58.700 58.200 -0.254 0.000 0.978 141 S CB -0.158 62.954 63.200 -0.146 0.000 0.833 141 S HN 0.177 nan 8.310 nan 0.000 0.466 142 I N 1.895 122.346 120.570 -0.198 0.000 2.179 142 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 142 I C 2.761 178.838 176.117 -0.067 0.000 1.088 142 I CA 1.111 62.345 61.300 -0.109 0.000 1.357 142 I CB -0.597 37.139 38.000 -0.439 0.000 1.051 142 I HN 0.255 nan 8.210 nan 0.000 0.409 143 A N 0.365 123.124 122.820 -0.102 0.000 1.892 143 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 143 A C 2.504 180.091 177.584 0.005 0.000 1.188 143 A CA 2.438 54.494 52.037 0.033 0.000 0.631 143 A CB -0.893 18.157 19.000 0.085 0.000 0.822 143 A HN 0.399 nan 8.150 nan 0.000 0.447 144 S N -1.787 113.889 115.700 -0.039 0.000 2.365 144 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 144 S C 1.545 176.142 174.600 -0.005 0.000 1.039 144 S CA 1.634 59.808 58.200 -0.044 0.000 1.033 144 S CB -0.495 62.648 63.200 -0.094 0.000 0.887 144 S HN 0.837 nan 8.310 nan 0.000 0.447 145 W N 2.293 123.442 121.300 -0.252 0.000 2.379 145 W HA 0.023 4.682 4.660 -0.001 0.000 0.307 145 W C 1.690 178.198 176.519 -0.019 0.000 1.200 145 W CA 0.837 58.079 57.345 -0.172 0.000 1.297 145 W CB -0.737 28.559 29.460 -0.273 0.000 1.140 145 W HN 0.186 nan 8.180 nan 0.000 0.507 146 L N 0.423 121.576 121.223 -0.117 0.000 2.079 146 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 146 L C 2.509 179.276 176.870 -0.171 0.000 1.081 146 L CA 1.283 55.997 54.840 -0.209 0.000 0.752 146 L CB -1.241 40.848 42.059 0.050 0.000 0.896 146 L HN 0.130 nan 8.230 nan 0.000 0.433 147 L N -0.044 121.121 121.223 -0.096 0.000 2.017 147 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 147 L C 2.420 179.239 176.870 -0.085 0.000 1.073 147 L CA 1.781 56.570 54.840 -0.086 0.000 0.745 147 L CB -0.521 41.511 42.059 -0.044 0.000 0.894 147 L HN 0.193 nan 8.230 nan 0.000 0.432 148 E N -0.655 119.505 120.200 -0.066 0.000 2.070 148 E HA -0.292 4.058 4.350 -0.001 0.000 0.197 148 E C 2.131 178.680 176.600 -0.085 0.000 1.004 148 E CA 1.770 58.142 56.400 -0.046 0.000 0.805 148 E CB -0.449 29.263 29.700 0.021 0.000 0.744 148 E HN 0.471 nan 8.360 nan 0.000 0.451 149 L N 1.020 122.135 121.223 -0.180 0.000 2.017 149 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 149 L C 2.105 178.935 176.870 -0.066 0.000 1.073 149 L CA 1.567 56.297 54.840 -0.184 0.000 0.745 149 L CB -0.537 41.285 42.059 -0.395 0.000 0.894 149 L HN 0.102 nan 8.230 nan 0.000 0.432 150 L N -0.718 120.449 121.223 -0.092 0.000 2.046 150 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 150 L C 2.811 179.664 176.870 -0.030 0.000 1.077 150 L CA 1.421 56.235 54.840 -0.044 0.000 0.747 150 L CB -0.462 41.451 42.059 -0.244 0.000 0.896 150 L HN 0.235 nan 8.230 nan 0.000 0.432 151 R N -0.359 120.109 120.500 -0.054 0.000 2.096 151 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 151 R C 2.561 178.830 176.300 -0.050 0.000 1.127 151 R CA 1.641 57.716 56.100 -0.041 0.000 0.968 151 R CB -0.434 29.846 30.300 -0.033 0.000 0.861 151 R HN 0.466 nan 8.270 nan 0.000 0.440 152 S N 0.228 115.893 115.700 -0.059 0.000 2.453 152 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 152 S C 1.750 176.276 174.600 -0.123 0.000 1.005 152 S CA 0.540 58.697 58.200 -0.073 0.000 0.949 152 S CB 0.119 63.283 63.200 -0.060 0.000 0.774 152 S HN 0.188 nan 8.310 nan 0.000 0.510 153 R N -0.103 120.297 120.500 -0.167 0.000 2.282 153 R HA 0.380 4.720 4.340 -0.001 0.000 0.195 153 R C 1.265 177.392 176.300 -0.289 0.000 0.909 153 R CA 0.078 55.977 56.100 -0.333 0.000 1.039 153 R CB -0.213 29.657 30.300 -0.716 0.000 1.015 153 R HN 0.405 nan 8.270 nan 0.000 0.513 154 I N 1.196 121.683 120.570 -0.139 0.000 3.419 154 I HA -0.005 4.165 4.170 -0.001 0.000 0.286 154 I C 1.954 178.026 176.117 -0.075 0.000 1.268 154 I CA 0.664 61.921 61.300 -0.072 0.000 1.414 154 I CB -0.459 37.550 38.000 0.015 0.000 1.074 154 I HN 0.120 nan 8.210 nan 0.000 0.457 155 Q N 0.989 120.739 119.800 -0.083 0.000 2.077 155 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 155 Q C -0.494 175.463 176.000 -0.073 0.000 0.989 155 Q CA 2.070 57.833 55.803 -0.066 0.000 0.853 155 Q CB -0.966 27.734 28.738 -0.063 0.000 0.907 155 Q HN 0.367 nan 8.270 nan 0.000 0.418 156 P HA -0.135 nan 4.420 nan 0.000 0.226 156 P C 0.519 177.758 177.300 -0.102 0.000 1.146 156 P CA 1.050 64.090 63.100 -0.101 0.000 0.773 156 P CB 0.032 31.655 31.700 -0.128 0.000 0.772 157 L N -2.472 118.691 121.223 -0.100 0.000 2.554 157 L HA 0.164 4.504 4.340 -0.001 0.000 0.226 157 L C 1.435 178.282 176.870 -0.039 0.000 1.137 157 L CA 0.647 55.436 54.840 -0.086 0.000 0.863 157 L CB -1.050 40.970 42.059 -0.065 0.000 0.985 157 L HN 0.106 nan 8.230 nan 0.000 0.451 158 G N 1.385 110.165 108.800 -0.033 0.000 2.249 158 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.273 158 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.273 158 G C 0.157 175.057 174.900 0.000 0.000 1.036 158 G CA 0.521 45.611 45.100 -0.016 0.000 0.824 158 G HN 0.329 nan 8.290 nan 0.000 0.504 159 V N -4.421 115.496 119.914 0.005 0.000 3.126 159 V HA 0.902 5.022 4.120 -0.001 0.000 0.314 159 V C 0.102 176.208 176.094 0.020 0.000 1.138 159 V CA -1.420 60.893 62.300 0.022 0.000 1.034 159 V CB 2.148 33.991 31.823 0.034 0.000 1.075 159 V HN 0.338 nan 8.190 nan 0.000 0.442 160 K N 0.926 121.345 120.400 0.031 0.000 2.123 160 K HA 0.689 5.009 4.320 -0.001 0.000 0.259 160 K C -1.201 175.420 176.600 0.034 0.000 0.960 160 K CA -0.724 55.580 56.287 0.027 0.000 0.872 160 K CB 2.081 34.601 32.500 0.034 0.000 1.079 160 K HN 0.697 nan 8.250 nan 0.000 0.440 161 V N 4.098 124.024 119.914 0.021 0.000 2.372 161 V HA -0.013 4.107 4.120 -0.001 0.000 0.261 161 V C 1.321 177.435 176.094 0.034 0.000 1.055 161 V CA -0.039 62.273 62.300 0.020 0.000 0.930 161 V CB 0.459 32.271 31.823 -0.018 0.000 1.031 161 V HN 0.958 nan 8.190 nan 0.000 0.479 162 S N 3.149 118.887 115.700 0.063 0.000 2.395 162 S HA 0.041 4.511 4.470 -0.001 0.000 0.225 162 S C 0.785 175.403 174.600 0.030 0.000 1.027 162 S CA 0.453 58.696 58.200 0.070 0.000 0.965 162 S CB 0.012 63.271 63.200 0.098 0.000 0.812 162 S HN 1.016 nan 8.310 nan 0.000 0.482 163 S N -0.929 114.759 115.700 -0.020 0.000 2.567 163 S HA 0.649 5.119 4.470 -0.001 0.000 0.270 163 S C -1.454 173.121 174.600 -0.042 0.000 1.152 163 S CA -0.914 57.185 58.200 -0.169 0.000 0.835 163 S CB 1.578 64.414 63.200 -0.607 0.000 1.115 163 S HN 0.206 nan 8.310 nan 0.000 0.459 164 V N 1.600 121.477 119.914 -0.062 0.000 2.487 164 V HA 0.520 4.639 4.120 -0.001 0.000 0.298 164 V C -0.399 175.720 176.094 0.041 0.000 1.028 164 V CA -0.511 61.819 62.300 0.050 0.000 0.860 164 V CB 1.593 33.441 31.823 0.041 0.000 0.991 164 V HN 0.955 nan 8.190 nan 0.000 0.427 165 E N 3.447 123.726 120.200 0.131 0.000 2.242 165 E HA 0.524 4.873 4.350 -0.001 0.000 0.275 165 E C -1.468 175.270 176.600 0.229 0.000 1.002 165 E CA -0.503 55.973 56.400 0.127 0.000 0.841 165 E CB 2.411 32.186 29.700 0.126 0.000 1.109 165 E HN 0.510 nan 8.360 nan 0.000 0.394 166 F N 2.859 122.845 119.950 0.060 0.000 2.612 166 F HA 0.310 4.837 4.527 -0.001 0.000 0.332 166 F C -1.780 174.040 175.800 0.032 0.000 1.167 166 F CA -0.909 57.134 58.000 0.072 0.000 0.970 166 F CB 0.673 39.725 39.000 0.087 0.000 1.234 166 F HN 0.252 nan 8.300 nan 0.000 0.453 167 L N 6.230 127.157 121.223 -0.494 0.000 2.261 167 L HA 0.314 4.654 4.340 -0.001 0.000 0.289 167 L C 1.278 177.796 176.870 -0.587 0.000 1.059 167 L CA 0.359 54.980 54.840 -0.365 0.000 0.816 167 L CB 1.183 43.097 42.059 -0.242 0.000 1.191 167 L HN 0.741 nan 8.230 nan 0.000 0.431 168 E N 1.248 121.247 120.200 -0.335 0.000 2.072 168 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 168 E C 0.342 176.758 176.600 -0.307 0.000 0.982 168 E CA 1.134 57.329 56.400 -0.343 0.000 0.803 168 E CB 0.468 30.047 29.700 -0.201 0.000 0.755 168 E HN 0.739 nan 8.360 nan 0.000 0.453 169 T N -3.543 110.915 114.554 -0.161 0.000 2.865 169 T HA 0.336 4.685 4.350 -0.001 0.000 0.294 169 T C -2.471 172.185 174.700 -0.073 0.000 1.119 169 T CA -1.656 60.402 62.100 -0.069 0.000 1.007 169 T CB 1.580 70.449 68.868 0.002 0.000 1.225 169 T HN -0.259 nan 8.240 nan 0.000 0.515 170 P HA 0.178 nan 4.420 nan 0.000 0.234 170 P C 0.730 178.012 177.300 -0.030 0.000 1.167 170 P CA 0.615 63.686 63.100 -0.047 0.000 0.763 170 P CB 0.107 31.785 31.700 -0.037 0.000 0.835 171 K N -0.909 119.479 120.400 -0.020 0.000 2.355 171 K HA 0.176 4.495 4.320 -0.001 0.000 0.198 171 K C 0.224 176.822 176.600 -0.003 0.000 1.039 171 K CA 0.282 56.565 56.287 -0.007 0.000 1.075 171 K CB 0.565 33.067 32.500 0.003 0.000 0.870 171 K HN 0.145 nan 8.250 nan 0.000 0.540 172 S N 1.044 116.737 115.700 -0.012 0.000 2.575 172 S HA 0.567 5.036 4.470 -0.001 0.000 0.278 172 S C -0.766 173.827 174.600 -0.012 0.000 1.139 172 S CA -1.080 57.120 58.200 -0.000 0.000 0.954 172 S CB 1.989 65.197 63.200 0.013 0.000 1.054 172 S HN 0.305 nan 8.310 nan 0.000 0.483 173 R N 0.887 121.394 120.500 0.012 0.000 2.799 173 R HA 0.912 5.251 4.340 -0.001 0.000 0.270 173 R C -1.080 175.261 176.300 0.068 0.000 1.010 173 R CA -1.274 54.842 56.100 0.026 0.000 0.916 173 R CB 1.277 31.580 30.300 0.005 0.000 1.228 173 R HN 0.813 nan 8.270 nan 0.000 0.469 174 A N 1.146 124.034 122.820 0.113 0.000 2.330 174 A HA 0.789 5.109 4.320 -0.001 0.000 0.329 174 A C -0.896 176.735 177.584 0.078 0.000 1.135 174 A CA -0.940 51.161 52.037 0.106 0.000 0.817 174 A CB 1.572 20.658 19.000 0.144 0.000 1.269 174 A HN 0.760 nan 8.150 nan 0.000 0.469 175 R N 0.703 121.224 120.500 0.034 0.000 2.564 175 R HA 0.601 4.941 4.340 -0.001 0.000 0.284 175 R C -2.221 174.029 176.300 -0.084 0.000 1.031 175 R CA -0.348 55.711 56.100 -0.068 0.000 0.904 175 R CB 2.053 32.264 30.300 -0.147 0.000 1.199 175 R HN 0.515 nan 8.270 nan 0.000 0.443 176 V N 4.990 124.817 119.914 -0.144 0.000 2.409 176 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 176 V C -1.058 174.936 176.094 -0.167 0.000 1.020 176 V CA -0.704 61.553 62.300 -0.072 0.000 0.848 176 V CB 1.286 33.094 31.823 -0.025 0.000 0.990 176 V HN 0.649 nan 8.190 nan 0.000 0.430 177 Y N 2.869 123.161 120.300 -0.013 0.000 2.323 177 Y HA 0.395 4.945 4.550 -0.000 0.000 0.331 177 Y C 0.681 176.572 175.900 -0.014 0.000 1.092 177 Y CA -0.394 57.692 58.100 -0.023 0.000 1.150 177 Y CB 1.238 39.680 38.460 -0.031 0.000 1.200 177 Y HN 0.651 nan 8.280 nan 0.000 0.472 178 N N 3.461 122.238 118.700 0.128 0.000 2.558 178 N HA 0.097 4.836 4.740 -0.001 0.000 0.233 178 N C -0.459 175.101 175.510 0.083 0.000 1.038 178 N CA -0.143 52.954 53.050 0.078 0.000 0.934 178 N CB 0.193 38.704 38.487 0.040 0.000 1.175 178 N HN 0.697 nan 8.380 nan 0.000 0.512 179 E N 0.000 120.241 120.200 0.068 0.000 2.725 179 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.423 56.400 0.039 0.000 0.976 179 E CB 0.000 29.708 29.700 0.014 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440