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 2ian_1_F DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.520 176.600 -0.133 0.000 1.382 3 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 3 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 4 E N -1.199 118.877 120.200 -0.207 0.000 2.879 4 E HA 0.188 4.538 4.350 0.000 0.000 0.206 4 E C -0.541 175.631 176.600 -0.713 0.000 0.969 4 E CA 0.031 56.177 56.400 -0.423 0.000 1.496 4 E CB 0.702 30.171 29.700 -0.386 0.000 1.454 4 E HN 0.330 nan 8.360 nan 0.000 0.750 5 H N -0.666 118.355 119.070 -0.082 0.000 2.928 5 H HA 0.551 5.108 4.556 0.001 0.000 0.371 5 H C -1.104 174.087 175.328 -0.228 0.000 1.186 5 H CA -0.797 55.112 56.048 -0.230 0.000 1.134 5 H CB 1.903 31.544 29.762 -0.201 0.000 1.824 5 H HN -0.122 nan 8.280 nan 0.000 0.554 6 V N 2.668 122.439 119.914 -0.240 0.000 2.686 6 V HA 0.341 4.462 4.120 0.000 0.000 0.306 6 V C -0.071 175.903 176.094 -0.200 0.000 1.065 6 V CA -0.590 61.616 62.300 -0.156 0.000 0.894 6 V CB 2.195 33.947 31.823 -0.117 0.000 1.004 6 V HN 0.529 nan 8.190 nan 0.000 0.424 7 I N 5.618 126.179 120.570 -0.016 0.000 2.382 7 I HA 0.500 4.670 4.170 0.000 0.000 0.285 7 I C -0.674 175.501 176.117 0.096 0.000 1.007 7 I CA -0.231 61.139 61.300 0.118 0.000 1.142 7 I CB 1.420 39.582 38.000 0.270 0.000 1.289 7 I HN 0.443 nan 8.210 nan 0.000 0.453 8 I N 6.107 126.691 120.570 0.024 0.000 2.378 8 I HA 0.261 4.432 4.170 0.000 0.000 0.291 8 I C -0.004 175.890 176.117 -0.373 0.000 0.992 8 I CA -0.619 60.615 61.300 -0.110 0.000 1.154 8 I CB 1.702 39.636 38.000 -0.110 0.000 1.315 8 I HN 0.585 nan 8.210 nan 0.000 0.448 9 Q N 6.425 125.851 119.800 -0.622 0.000 2.349 9 Q HA 0.640 4.981 4.340 0.000 0.000 0.254 9 Q C -1.222 174.357 176.000 -0.702 0.000 0.980 9 Q CA -0.586 54.499 55.803 -1.196 0.000 0.924 9 Q CB 1.313 29.311 28.738 -1.234 0.000 1.209 9 Q HN 0.798 nan 8.270 nan 0.000 0.445 10 A N 4.961 127.372 122.820 -0.681 0.000 2.335 10 A HA 0.519 4.840 4.320 0.000 0.000 0.304 10 A C -1.177 176.250 177.584 -0.262 0.000 1.118 10 A CA -0.690 51.145 52.037 -0.337 0.000 0.757 10 A CB 1.116 20.007 19.000 -0.182 0.000 1.188 10 A HN 0.867 nan 8.150 nan 0.000 0.460 11 E N 1.330 121.469 120.200 -0.101 0.000 2.238 11 E HA 0.668 5.018 4.350 0.000 0.000 0.267 11 E C -1.237 175.461 176.600 0.164 0.000 0.887 11 E CA -0.557 55.845 56.400 0.003 0.000 0.769 11 E CB 2.428 32.181 29.700 0.088 0.000 1.187 11 E HN 0.650 nan 8.360 nan 0.000 0.416 12 F N 0.034 120.068 119.950 0.141 0.000 2.613 12 F HA 0.662 5.189 4.527 0.000 0.000 0.314 12 F C -1.835 174.077 175.800 0.186 0.000 1.075 12 F CA -1.301 56.786 58.000 0.144 0.000 0.945 12 F CB 1.131 40.217 39.000 0.143 0.000 1.310 12 F HN 0.429 nan 8.300 nan 0.000 0.467 13 Y N 2.597 123.124 120.300 0.379 0.000 2.406 13 Y HA 0.712 5.263 4.550 0.000 0.000 0.340 13 Y C -1.917 174.180 175.900 0.328 0.000 0.975 13 Y CA -1.298 56.977 58.100 0.292 0.000 1.056 13 Y CB 1.947 40.484 38.460 0.129 0.000 1.210 13 Y HN 0.907 nan 8.280 nan 0.000 0.448 14 L N 6.455 127.542 121.223 -0.227 0.000 2.333 14 L HA 0.546 4.886 4.340 0.000 0.000 0.280 14 L C -0.895 175.876 176.870 -0.167 0.000 1.004 14 L CA -0.306 54.459 54.840 -0.124 0.000 0.820 14 L CB 0.905 42.884 42.059 -0.132 0.000 1.247 14 L HN 0.687 nan 8.230 nan 0.000 0.416 15 N N 4.699 123.404 118.700 0.009 0.000 2.418 15 N HA 0.416 5.157 4.740 0.000 0.000 0.283 15 N C -1.773 173.740 175.510 0.006 0.000 1.267 15 N CA -1.470 51.612 53.050 0.054 0.000 0.975 15 N CB 0.423 38.986 38.487 0.126 0.000 1.167 15 N HN 0.381 nan 8.380 nan 0.000 0.581 16 P HA -0.275 nan 4.420 nan 0.000 0.224 16 P C -0.093 177.214 177.300 0.013 0.000 1.012 16 P CA 2.033 65.138 63.100 0.007 0.000 0.953 16 P CB -0.128 31.549 31.700 -0.037 0.000 0.626 17 D N -1.603 118.796 120.400 -0.002 0.000 2.144 17 D HA -0.103 4.538 4.640 0.000 0.000 0.200 17 D C 0.728 177.015 176.300 -0.021 0.000 0.978 17 D CA 1.030 55.035 54.000 0.008 0.000 0.833 17 D CB -0.422 40.394 40.800 0.026 0.000 0.961 17 D HN 0.381 nan 8.370 nan 0.000 0.470 18 Q N -0.807 118.936 119.800 -0.095 0.000 2.478 18 Q HA -0.145 4.196 4.340 0.000 0.000 0.286 18 Q C -0.865 174.999 176.000 -0.227 0.000 1.299 18 Q CA 0.164 55.896 55.803 -0.118 0.000 0.826 18 Q CB -2.252 26.558 28.738 0.120 0.000 1.199 18 Q HN 0.151 nan 8.270 nan 0.000 0.451 19 S N 0.389 115.885 115.700 -0.340 0.000 2.422 19 S HA 0.606 5.076 4.470 0.000 0.000 0.298 19 S C 0.497 174.878 174.600 -0.364 0.000 1.118 19 S CA -0.095 57.999 58.200 -0.176 0.000 1.083 19 S CB 1.539 64.776 63.200 0.061 0.000 0.971 19 S HN 0.439 nan 8.310 nan 0.000 0.478 20 G N 1.446 110.113 108.800 -0.221 0.000 2.471 20 G HA2 0.692 4.652 3.960 0.000 0.000 0.332 20 G HA3 0.692 4.652 3.960 0.000 0.000 0.332 20 G C -1.052 173.588 174.900 -0.434 0.000 1.176 20 G CA -0.524 44.484 45.100 -0.152 0.000 0.949 20 G HN 0.598 nan 8.290 nan 0.000 0.488 21 E N -0.555 119.258 120.200 -0.645 0.000 2.380 21 E HA 0.464 4.814 4.350 0.000 0.000 0.281 21 E C -2.362 174.143 176.600 -0.158 0.000 0.999 21 E CA -0.731 55.397 56.400 -0.453 0.000 0.800 21 E CB 2.401 31.705 29.700 -0.661 0.000 1.228 21 E HN 0.312 nan 8.360 nan 0.000 0.436 22 F N 4.786 124.661 119.950 -0.125 0.000 2.573 22 F HA 0.583 5.110 4.527 0.001 0.000 0.316 22 F C -1.356 174.398 175.800 -0.076 0.000 1.148 22 F CA -0.449 57.505 58.000 -0.078 0.000 0.940 22 F CB 1.416 40.419 39.000 0.005 0.000 1.214 22 F HN 0.573 nan 8.300 nan 0.000 0.448 23 M N 4.258 123.527 119.600 -0.551 0.000 2.644 23 M HA 0.624 5.104 4.480 0.000 0.000 0.273 23 M C -2.279 173.528 176.300 -0.820 0.000 1.253 23 M CA -0.666 54.341 55.300 -0.489 0.000 0.852 23 M CB 1.754 34.261 32.600 -0.155 0.000 1.708 23 M HN 0.323 nan 8.290 nan 0.000 0.471 24 F N 0.796 120.218 119.950 -0.881 0.000 2.480 24 F HA 0.633 5.160 4.527 0.000 0.000 0.329 24 F C -0.267 175.361 175.800 -0.287 0.000 1.091 24 F CA 0.070 57.706 58.000 -0.606 0.000 0.972 24 F CB 1.375 39.969 39.000 -0.677 0.000 1.150 24 F HN 0.673 nan 8.300 nan 0.000 0.467 25 D N 3.188 123.591 120.400 0.005 0.000 2.362 25 D HA 0.244 4.884 4.640 0.000 0.000 0.247 25 D C -1.714 174.692 176.300 0.177 0.000 1.050 25 D CA -0.293 53.752 54.000 0.077 0.000 0.839 25 D CB 1.789 42.595 40.800 0.010 0.000 1.283 25 D HN 0.376 nan 8.370 nan 0.000 0.477 26 F N 3.403 123.383 119.950 0.050 0.000 2.500 26 F HA 0.199 4.726 4.527 0.000 0.000 0.349 26 F C -0.156 175.675 175.800 0.052 0.000 1.127 26 F CA -0.675 57.349 58.000 0.041 0.000 0.998 26 F CB 0.661 39.656 39.000 -0.008 0.000 1.237 26 F HN 0.238 nan 8.300 nan 0.000 0.439 27 D N 4.662 124.818 120.400 -0.406 0.000 2.701 27 D HA -0.210 4.431 4.640 0.000 0.000 0.235 27 D C 1.265 177.562 176.300 -0.005 0.000 1.155 27 D CA 1.842 55.700 54.000 -0.237 0.000 0.649 27 D CB -1.058 39.562 40.800 -0.300 0.000 1.050 27 D HN 1.223 nan 8.370 nan 0.000 0.425 28 G N -0.869 107.954 108.800 0.039 0.000 2.258 28 G HA2 -0.267 3.693 3.960 0.000 0.000 0.233 28 G HA3 -0.267 3.693 3.960 0.000 0.000 0.233 28 G C -0.061 174.932 174.900 0.155 0.000 1.006 28 G CA 0.256 45.419 45.100 0.105 0.000 0.620 28 G HN 0.461 nan 8.290 nan 0.000 0.511 29 D N 1.170 121.671 120.400 0.168 0.000 2.210 29 D HA 0.375 5.015 4.640 0.000 0.000 0.249 29 D C 0.158 176.574 176.300 0.195 0.000 1.062 29 D CA -0.235 53.869 54.000 0.174 0.000 0.891 29 D CB 1.403 42.313 40.800 0.184 0.000 1.186 29 D HN 0.449 nan 8.370 nan 0.000 0.432 30 E N 1.986 122.299 120.200 0.189 0.000 2.316 30 E HA 0.076 4.426 4.350 0.000 0.000 0.275 30 E C 0.545 177.298 176.600 0.254 0.000 1.029 30 E CA -0.334 56.178 56.400 0.186 0.000 0.871 30 E CB 0.859 30.677 29.700 0.196 0.000 1.022 30 E HN 0.394 nan 8.360 nan 0.000 0.418 31 I N 4.718 125.415 120.570 0.212 0.000 2.296 31 I HA 0.028 4.198 4.170 0.000 0.000 0.242 31 I C 0.422 176.899 176.117 0.599 0.000 1.087 31 I CA 0.696 62.198 61.300 0.336 0.000 1.393 31 I CB 0.045 38.195 38.000 0.250 0.000 1.093 31 I HN 0.474 nan 8.210 nan 0.000 0.421 32 F N -0.648 119.439 119.950 0.228 0.000 2.713 32 F HA 0.494 5.022 4.527 0.000 0.000 0.311 32 F C -0.625 175.189 175.800 0.023 0.000 1.141 32 F CA -1.220 56.802 58.000 0.036 0.000 0.939 32 F CB 0.786 39.594 39.000 -0.319 0.000 1.325 32 F HN -0.060 nan 8.300 nan 0.000 0.453 33 H N -0.408 118.718 119.070 0.093 0.000 2.797 33 H HA 0.847 5.404 4.556 0.000 0.000 0.362 33 H C -1.750 173.707 175.328 0.215 0.000 1.183 33 H CA -1.259 54.824 56.048 0.059 0.000 1.197 33 H CB 1.714 31.506 29.762 0.050 0.000 1.835 33 H HN 0.638 nan 8.280 nan 0.000 0.567 34 V N 1.664 121.820 119.914 0.403 0.000 2.398 34 V HA 0.018 4.139 4.120 0.000 0.000 0.286 34 V C 0.198 176.490 176.094 0.330 0.000 1.026 34 V CA -0.633 61.850 62.300 0.304 0.000 0.868 34 V CB 1.225 33.223 31.823 0.291 0.000 0.982 34 V HN 0.773 nan 8.190 nan 0.000 0.443 35 D N 5.847 126.396 120.400 0.249 0.000 2.402 35 D HA 0.083 4.723 4.640 0.000 0.000 0.235 35 D C 1.172 177.555 176.300 0.138 0.000 1.226 35 D CA -0.340 53.795 54.000 0.225 0.000 0.918 35 D CB 1.013 41.914 40.800 0.168 0.000 1.043 35 D HN 0.336 nan 8.370 nan 0.000 0.506 36 M N 2.771 122.445 119.600 0.123 0.000 2.144 36 M HA -0.181 4.300 4.480 0.000 0.000 0.260 36 M C 1.984 178.329 176.300 0.075 0.000 1.067 36 M CA 0.959 56.313 55.300 0.091 0.000 1.095 36 M CB -1.333 31.318 32.600 0.084 0.000 1.365 36 M HN 0.481 nan 8.290 nan 0.000 0.406 37 A N 0.603 123.468 122.820 0.076 0.000 1.845 37 A HA -0.162 4.158 4.320 0.000 0.000 0.215 37 A C 2.197 179.814 177.584 0.054 0.000 1.195 37 A CA 1.741 53.816 52.037 0.063 0.000 0.616 37 A CB -0.508 18.530 19.000 0.062 0.000 0.832 37 A HN 0.462 nan 8.150 nan 0.000 0.443 38 K N -0.493 119.941 120.400 0.057 0.000 2.444 38 K HA 0.119 4.439 4.320 0.000 0.000 0.193 38 K C -0.336 176.287 176.600 0.039 0.000 1.024 38 K CA 0.214 56.528 56.287 0.045 0.000 1.077 38 K CB 0.079 32.606 32.500 0.046 0.000 0.833 38 K HN 0.463 nan 8.250 nan 0.000 0.517 39 K N 1.933 122.361 120.400 0.047 0.000 3.311 39 K HA -0.250 4.070 4.320 0.000 0.000 0.270 39 K C -0.851 175.769 176.600 0.032 0.000 0.927 39 K CA 1.007 57.318 56.287 0.040 0.000 0.706 39 K CB -1.753 30.762 32.500 0.024 0.000 1.418 39 K HN 0.517 nan 8.250 nan 0.000 0.459 40 E N -1.227 118.995 120.200 0.037 0.000 2.336 40 E HA 0.423 4.773 4.350 0.000 0.000 0.267 40 E C -0.710 175.884 176.600 -0.011 0.000 0.906 40 E CA -1.227 55.180 56.400 0.012 0.000 0.781 40 E CB 1.361 31.064 29.700 0.005 0.000 1.261 40 E HN 0.000 nan 8.360 nan 0.000 0.436 41 T N 1.054 115.562 114.554 -0.077 0.000 2.888 41 T HA 0.181 4.531 4.350 0.000 0.000 0.301 41 T C -0.184 174.290 174.700 -0.377 0.000 1.001 41 T CA -0.321 61.620 62.100 -0.265 0.000 1.147 41 T CB 0.511 69.049 68.868 -0.550 0.000 0.931 41 T HN 0.291 nan 8.240 nan 0.000 0.541 42 V N 4.456 124.109 119.914 -0.435 0.000 2.284 42 V HA 0.219 4.340 4.120 0.000 0.000 0.274 42 V C -0.356 175.532 176.094 -0.343 0.000 1.023 42 V CA -1.218 60.829 62.300 -0.421 0.000 0.808 42 V CB 0.101 31.616 31.823 -0.514 0.000 1.035 42 V HN 0.885 nan 8.190 nan 0.000 0.445 43 W N 3.761 125.071 121.300 0.016 0.000 2.295 43 W HA 0.202 4.862 4.660 0.000 0.000 0.335 43 W C 1.602 178.158 176.519 0.061 0.000 1.351 43 W CA -0.319 57.095 57.345 0.114 0.000 1.273 43 W CB 0.403 29.899 29.460 0.060 0.000 1.214 43 W HN 0.474 nan 8.180 nan 0.000 0.563 44 R N 2.209 122.961 120.500 0.420 0.000 2.066 44 R HA 0.058 4.398 4.340 0.000 0.000 0.232 44 R C 0.050 176.359 176.300 0.015 0.000 1.131 44 R CA 1.496 57.739 56.100 0.240 0.000 0.955 44 R CB -0.429 30.088 30.300 0.362 0.000 0.851 44 R HN 0.545 nan 8.270 nan 0.000 0.432 45 L N 0.579 121.621 121.223 -0.302 0.000 2.346 45 L HA 0.310 4.651 4.340 0.000 0.000 0.276 45 L C 1.102 177.634 176.870 -0.564 0.000 1.006 45 L CA -0.534 53.966 54.840 -0.567 0.000 0.817 45 L CB 1.923 43.400 42.059 -0.968 0.000 1.272 45 L HN 0.225 nan 8.230 nan 0.000 0.421 46 E N 1.665 121.679 120.200 -0.310 0.000 2.118 46 E HA -0.232 4.119 4.350 0.000 0.000 0.195 46 E C 1.533 177.970 176.600 -0.271 0.000 0.992 46 E CA 1.590 57.874 56.400 -0.193 0.000 0.804 46 E CB 0.334 29.955 29.700 -0.132 0.000 0.741 46 E HN 0.721 nan 8.360 nan 0.000 0.458 47 E N 0.156 120.164 120.200 -0.321 0.000 2.204 47 E HA -0.189 4.161 4.350 0.000 0.000 0.194 47 E C 1.673 178.173 176.600 -0.167 0.000 0.989 47 E CA 0.682 56.943 56.400 -0.232 0.000 0.824 47 E CB -0.465 29.220 29.700 -0.025 0.000 0.756 47 E HN 0.271 nan 8.360 nan 0.000 0.477 48 F N 2.117 121.948 119.950 -0.198 0.000 2.250 48 F HA 0.039 4.566 4.527 0.000 0.000 0.301 48 F C 2.580 177.770 175.800 -1.017 0.000 1.077 48 F CA 0.965 58.752 58.000 -0.354 0.000 1.348 48 F CB -1.359 37.529 39.000 -0.187 0.000 1.040 48 F HN 0.185 nan 8.300 nan 0.000 0.509 49 G N -0.122 107.981 108.800 -1.162 0.000 2.448 49 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 49 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 49 G C 1.755 176.259 174.900 -0.659 0.000 1.135 49 G CA 0.065 44.325 45.100 -1.401 0.000 0.784 49 G HN 0.281 nan 8.290 nan 0.000 0.543 50 R N -0.781 119.358 120.500 -0.601 0.000 2.313 50 R HA 0.172 4.512 4.340 0.000 0.000 0.199 50 R C 0.670 176.506 176.300 -0.773 0.000 0.958 50 R CA 0.315 56.022 56.100 -0.657 0.000 1.047 50 R CB -0.017 29.817 30.300 -0.778 0.000 0.955 50 R HN 0.433 nan 8.270 nan 0.000 0.481 51 F N -0.866 118.926 119.950 -0.264 0.000 2.817 51 F HA 0.420 4.947 4.527 0.001 0.000 0.333 51 F C 0.550 176.215 175.800 -0.225 0.000 1.085 51 F CA -0.526 57.355 58.000 -0.199 0.000 1.170 51 F CB 0.824 39.733 39.000 -0.153 0.000 1.066 51 F HN -0.148 nan 8.300 nan 0.000 0.564 52 A N -0.767 121.922 122.820 -0.217 0.000 2.609 52 A HA 0.822 5.142 4.320 0.000 0.000 0.291 52 A C -0.792 176.716 177.584 -0.126 0.000 1.096 52 A CA -0.507 51.430 52.037 -0.167 0.000 0.684 52 A CB 1.067 19.991 19.000 -0.128 0.000 1.282 52 A HN -0.096 nan 8.150 nan 0.000 0.412 53 S N -0.634 115.161 115.700 0.159 0.000 2.595 53 S HA 0.818 5.289 4.470 0.000 0.000 0.281 53 S C -1.621 173.201 174.600 0.371 0.000 1.117 53 S CA -0.312 58.091 58.200 0.338 0.000 0.873 53 S CB 1.511 64.796 63.200 0.142 0.000 1.108 53 S HN 0.988 nan 8.310 nan 0.000 0.477 54 F N 1.938 121.921 119.950 0.056 0.000 2.612 54 F HA 0.478 5.005 4.527 0.000 0.000 0.332 54 F C -0.490 175.249 175.800 -0.102 0.000 1.167 54 F CA -0.596 57.312 58.000 -0.154 0.000 0.970 54 F CB 1.175 39.817 39.000 -0.596 0.000 1.234 54 F HN 0.507 nan 8.300 nan 0.000 0.453 55 E N 3.714 123.586 120.200 -0.548 0.000 2.257 55 E HA 0.494 4.844 4.350 0.000 0.000 0.278 55 E C 0.304 176.371 176.600 -0.889 0.000 1.049 55 E CA 0.409 56.503 56.400 -0.510 0.000 0.876 55 E CB 1.482 30.987 29.700 -0.325 0.000 1.035 55 E HN 0.651 nan 8.360 nan 0.000 0.419 56 A N 3.952 126.486 122.820 -0.477 0.000 2.267 56 A HA -0.012 4.308 4.320 0.000 0.000 0.213 56 A C 1.536 178.993 177.584 -0.212 0.000 1.192 56 A CA 0.172 52.034 52.037 -0.292 0.000 0.851 56 A CB 0.039 19.039 19.000 0.000 0.000 0.881 56 A HN 0.626 nan 8.150 nan 0.000 0.494 57 Q N 0.038 119.715 119.800 -0.204 0.000 2.096 57 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 57 Q C 2.037 177.964 176.000 -0.121 0.000 0.982 57 Q CA 1.949 57.674 55.803 -0.130 0.000 0.850 57 Q CB -0.672 28.001 28.738 -0.109 0.000 0.901 57 Q HN 0.606 nan 8.270 nan 0.000 0.422 58 G N -0.225 108.492 108.800 -0.139 0.000 2.470 58 G HA2 -0.151 3.810 3.960 0.000 0.000 0.220 58 G HA3 -0.151 3.810 3.960 0.000 0.000 0.220 58 G C 1.310 176.143 174.900 -0.111 0.000 1.121 58 G CA 0.825 45.873 45.100 -0.086 0.000 0.766 58 G HN 0.433 nan 8.290 nan 0.000 0.553 59 A N -0.019 122.664 122.820 -0.228 0.000 1.943 59 A HA 0.340 4.660 4.320 0.000 0.000 0.213 59 A C 2.172 179.577 177.584 -0.298 0.000 1.181 59 A CA 0.696 52.408 52.037 -0.542 0.000 0.653 59 A CB -0.127 18.280 19.000 -0.987 0.000 0.833 59 A HN 0.236 nan 8.150 nan 0.000 0.451 60 L N -0.173 120.955 121.223 -0.159 0.000 2.109 60 L HA 0.030 4.370 4.340 0.000 0.000 0.207 60 L C 2.888 179.728 176.870 -0.050 0.000 1.086 60 L CA 1.580 56.377 54.840 -0.071 0.000 0.760 60 L CB -1.155 40.877 42.059 -0.044 0.000 0.910 60 L HN 0.371 nan 8.230 nan 0.000 0.437 61 A N -0.032 122.755 122.820 -0.055 0.000 1.908 61 A HA -0.249 4.072 4.320 0.000 0.000 0.218 61 A C 2.172 179.744 177.584 -0.021 0.000 1.181 61 A CA 2.045 54.061 52.037 -0.036 0.000 0.627 61 A CB -0.681 18.300 19.000 -0.032 0.000 0.818 61 A HN 0.461 nan 8.150 nan 0.000 0.445 62 N N 0.118 118.812 118.700 -0.009 0.000 2.166 62 N HA -0.104 4.637 4.740 0.000 0.000 0.186 62 N C 1.468 177.000 175.510 0.037 0.000 1.019 62 N CA 1.308 54.381 53.050 0.039 0.000 0.856 62 N CB -0.355 38.201 38.487 0.115 0.000 0.993 62 N HN 0.389 nan 8.380 nan 0.000 0.426 63 I N 1.177 121.764 120.570 0.029 0.000 2.163 63 I HA -0.198 3.972 4.170 0.000 0.000 0.243 63 I C 2.249 178.316 176.117 -0.083 0.000 1.085 63 I CA 0.840 62.158 61.300 0.030 0.000 1.347 63 I CB -1.619 36.421 38.000 0.067 0.000 1.044 63 I HN 0.048 nan 8.210 nan 0.000 0.408 64 A N 0.721 123.490 122.820 -0.084 0.000 1.892 64 A HA -0.187 4.133 4.320 0.000 0.000 0.218 64 A C 2.540 180.050 177.584 -0.124 0.000 1.188 64 A CA 2.333 54.294 52.037 -0.126 0.000 0.631 64 A CB -1.097 17.859 19.000 -0.074 0.000 0.822 64 A HN 0.268 nan 8.150 nan 0.000 0.447 65 V N 0.677 120.552 119.914 -0.065 0.000 2.407 65 V HA -0.244 3.876 4.120 0.000 0.000 0.248 65 V C 2.088 178.154 176.094 -0.047 0.000 1.055 65 V CA 2.203 64.477 62.300 -0.044 0.000 1.049 65 V CB -0.894 30.923 31.823 -0.010 0.000 0.662 65 V HN 0.501 nan 8.190 nan 0.000 0.455 66 D N -0.152 120.227 120.400 -0.034 0.000 2.178 66 D HA -0.164 4.477 4.640 0.000 0.000 0.201 66 D C 2.132 178.397 176.300 -0.058 0.000 0.980 66 D CA 1.197 55.202 54.000 0.008 0.000 0.842 66 D CB -0.128 40.728 40.800 0.094 0.000 0.948 66 D HN 0.416 nan 8.370 nan 0.000 0.472 67 K N 0.647 120.880 120.400 -0.279 0.000 1.984 67 K HA -0.064 4.256 4.320 0.000 0.000 0.209 67 K C 2.112 178.610 176.600 -0.171 0.000 1.046 67 K CA 1.090 57.109 56.287 -0.447 0.000 0.934 67 K CB -0.090 31.921 32.500 -0.815 0.000 0.717 67 K HN -0.010 nan 8.250 nan 0.000 0.438 68 A N 1.997 124.737 122.820 -0.133 0.000 1.927 68 A HA -0.257 4.063 4.320 0.000 0.000 0.220 68 A C 1.796 179.358 177.584 -0.038 0.000 1.185 68 A CA 2.169 54.165 52.037 -0.067 0.000 0.639 68 A CB -0.798 18.169 19.000 -0.054 0.000 0.820 68 A HN 0.419 nan 8.150 nan 0.000 0.451 69 N N -0.304 118.378 118.700 -0.030 0.000 2.084 69 N HA -0.133 4.607 4.740 0.000 0.000 0.190 69 N C 1.579 177.090 175.510 0.002 0.000 1.030 69 N CA 1.435 54.479 53.050 -0.010 0.000 0.849 69 N CB -0.728 37.760 38.487 0.001 0.000 1.012 69 N HN 0.419 nan 8.380 nan 0.000 0.423 70 L N 1.802 123.041 121.223 0.027 0.000 1.978 70 L HA -0.205 4.135 4.340 0.000 0.000 0.218 70 L C 1.951 178.834 176.870 0.022 0.000 1.075 70 L CA 1.864 56.736 54.840 0.055 0.000 0.767 70 L CB -1.021 41.124 42.059 0.144 0.000 0.890 70 L HN 0.153 nan 8.230 nan 0.000 0.434 71 E N -0.578 119.634 120.200 0.019 0.000 2.070 71 E HA -0.257 4.093 4.350 0.000 0.000 0.197 71 E C 2.160 178.742 176.600 -0.029 0.000 1.004 71 E CA 2.233 58.640 56.400 0.010 0.000 0.805 71 E CB -0.265 29.446 29.700 0.018 0.000 0.744 71 E HN 0.624 nan 8.360 nan 0.000 0.451 72 I N -0.257 120.294 120.570 -0.031 0.000 2.252 72 I HA -0.250 3.920 4.170 0.000 0.000 0.245 72 I C 2.315 178.385 176.117 -0.078 0.000 1.102 72 I CA 0.689 61.960 61.300 -0.048 0.000 1.385 72 I CB -0.091 37.891 38.000 -0.031 0.000 1.064 72 I HN 0.199 nan 8.210 nan 0.000 0.414 73 M N 0.501 120.064 119.600 -0.062 0.000 2.159 73 M HA -0.158 4.322 4.480 0.000 0.000 0.263 73 M C 2.293 178.519 176.300 -0.123 0.000 1.063 73 M CA 2.010 57.267 55.300 -0.071 0.000 1.110 73 M CB -0.707 31.870 32.600 -0.037 0.000 1.374 73 M HN 0.155 nan 8.290 nan 0.000 0.411 74 T N -0.044 114.428 114.554 -0.136 0.000 2.665 74 T HA -0.235 4.116 4.350 0.000 0.000 0.268 74 T C 1.854 176.240 174.700 -0.524 0.000 1.035 74 T CA 1.882 63.842 62.100 -0.233 0.000 1.151 74 T CB -0.349 68.429 68.868 -0.151 0.000 0.862 74 T HN 0.443 nan 8.240 nan 0.000 0.438 75 K N 0.891 120.972 120.400 -0.532 0.000 2.057 75 K HA -0.081 4.239 4.320 0.000 0.000 0.207 75 K C 2.576 178.944 176.600 -0.388 0.000 1.049 75 K CA 1.047 56.922 56.287 -0.688 0.000 0.931 75 K CB -0.102 32.233 32.500 -0.276 0.000 0.714 75 K HN 0.180 nan 8.250 nan 0.000 0.440 76 R N 0.609 120.977 120.500 -0.221 0.000 2.115 76 R HA -0.081 4.259 4.340 0.000 0.000 0.230 76 R C 2.017 178.246 176.300 -0.118 0.000 1.111 76 R CA 1.779 57.804 56.100 -0.125 0.000 0.976 76 R CB -0.225 30.026 30.300 -0.082 0.000 0.870 76 R HN 0.258 nan 8.270 nan 0.000 0.445 77 S N -0.222 115.386 115.700 -0.154 0.000 2.555 77 S HA -0.029 4.441 4.470 0.000 0.000 0.230 77 S C 0.219 174.766 174.600 -0.089 0.000 0.978 77 S CA 0.756 58.893 58.200 -0.105 0.000 0.934 77 S CB -0.426 62.718 63.200 -0.093 0.000 0.766 77 S HN 0.611 nan 8.310 nan 0.000 0.533 78 N N -0.019 118.594 118.700 -0.144 0.000 2.776 78 N HA -0.210 4.531 4.740 0.000 0.000 0.249 78 N C -1.026 174.584 175.510 0.165 0.000 1.111 78 N CA 0.600 53.662 53.050 0.020 0.000 0.711 78 N CB -2.197 36.332 38.487 0.070 0.000 1.065 78 N HN 0.564 nan 8.380 nan 0.000 0.556 79 Y N -3.559 116.740 120.300 -0.003 0.000 3.477 79 Y HA -0.260 4.290 4.550 0.000 0.000 0.216 79 Y C 0.182 176.076 175.900 -0.010 0.000 1.296 79 Y CA 0.827 58.923 58.100 -0.006 0.000 1.535 79 Y CB -2.647 35.807 38.460 -0.010 0.000 1.482 79 Y HN 0.113 nan 8.280 nan 0.000 0.597 80 T N 3.407 117.991 114.554 0.049 0.000 2.751 80 T HA 0.275 4.625 4.350 0.000 0.000 0.290 80 T C -1.070 173.647 174.700 0.027 0.000 0.919 80 T CA -0.898 61.223 62.100 0.035 0.000 1.136 80 T CB 0.772 69.646 68.868 0.011 0.000 0.875 80 T HN 0.192 nan 8.240 nan 0.000 0.532 81 P HA 0.355 nan 4.420 nan 0.000 0.275 81 P C -0.017 177.289 177.300 0.011 0.000 1.266 81 P CA -0.799 62.309 63.100 0.013 0.000 0.793 81 P CB 0.946 32.642 31.700 -0.006 0.000 1.074 82 I N -0.081 120.495 120.570 0.010 0.000 2.519 82 I HA 0.069 4.240 4.170 0.000 0.000 0.287 82 I C 0.076 176.214 176.117 0.036 0.000 1.047 82 I CA -0.144 61.172 61.300 0.027 0.000 1.381 82 I CB 0.755 38.778 38.000 0.039 0.000 1.417 82 I HN 0.256 nan 8.210 nan 0.000 0.540 83 T N 6.843 121.424 114.554 0.045 0.000 2.834 83 T HA 0.119 4.469 4.350 0.000 0.000 0.298 83 T C 0.049 174.805 174.700 0.093 0.000 0.966 83 T CA -0.402 61.731 62.100 0.055 0.000 1.141 83 T CB -0.167 68.729 68.868 0.046 0.000 0.905 83 T HN 0.491 nan 8.240 nan 0.000 0.535 84 N N 2.505 121.277 118.700 0.119 0.000 2.513 84 N HA 0.202 4.942 4.740 0.000 0.000 0.268 84 N C -0.665 174.958 175.510 0.188 0.000 1.180 84 N CA -0.084 53.088 53.050 0.204 0.000 0.948 84 N CB 1.079 39.703 38.487 0.227 0.000 1.083 84 N HN 0.266 nan 8.380 nan 0.000 0.455 85 V N 4.353 124.405 119.914 0.230 0.000 2.407 85 V HA 0.322 4.443 4.120 0.000 0.000 0.291 85 V C -2.182 173.969 176.094 0.095 0.000 1.018 85 V CA -1.778 60.606 62.300 0.141 0.000 0.842 85 V CB 1.806 33.683 31.823 0.091 0.000 0.996 85 V HN 0.518 nan 8.190 nan 0.000 0.426 86 P HA 0.307 nan 4.420 nan 0.000 0.275 86 P C -2.647 174.569 177.300 -0.139 0.000 1.228 86 P CA -1.581 61.466 63.100 -0.089 0.000 0.786 86 P CB 0.123 31.813 31.700 -0.016 0.000 0.927 87 P HA 0.202 nan 4.420 nan 0.000 0.281 87 P C -0.550 176.667 177.300 -0.137 0.000 1.249 87 P CA -0.271 62.714 63.100 -0.191 0.000 0.810 87 P CB 0.967 32.384 31.700 -0.471 0.000 1.008 88 E N 0.429 120.579 120.200 -0.082 0.000 2.331 88 E HA 0.375 4.725 4.350 0.000 0.000 0.272 88 E C -0.512 176.025 176.600 -0.104 0.000 1.036 88 E CA -0.784 55.581 56.400 -0.058 0.000 0.864 88 E CB 0.966 30.669 29.700 0.005 0.000 1.035 88 E HN 0.172 nan 8.360 nan 0.000 0.408 89 V N 2.131 122.000 119.914 -0.075 0.000 2.604 89 V HA 0.446 4.566 4.120 0.000 0.000 0.305 89 V C -0.088 176.022 176.094 0.027 0.000 1.043 89 V CA -0.696 61.555 62.300 -0.081 0.000 0.888 89 V CB 1.972 33.709 31.823 -0.143 0.000 0.995 89 V HN 0.899 nan 8.190 nan 0.000 0.429 90 T N 1.047 115.664 114.554 0.105 0.000 2.912 90 T HA 0.799 5.149 4.350 0.000 0.000 0.299 90 T C -1.146 173.648 174.700 0.156 0.000 1.052 90 T CA -0.721 61.469 62.100 0.151 0.000 0.996 90 T CB 1.819 70.806 68.868 0.199 0.000 1.070 90 T HN 0.325 nan 8.240 nan 0.000 0.465 91 V N 4.164 124.178 119.914 0.167 0.000 2.487 91 V HA 0.737 4.858 4.120 0.000 0.000 0.298 91 V C -0.361 175.858 176.094 0.209 0.000 1.028 91 V CA -0.661 61.749 62.300 0.183 0.000 0.860 91 V CB 1.001 32.944 31.823 0.201 0.000 0.991 91 V HN 0.978 nan 8.190 nan 0.000 0.427 92 L N 2.735 124.039 121.223 0.135 0.000 2.503 92 L HA 0.889 5.229 4.340 0.000 0.000 0.248 92 L C 0.068 176.936 176.870 -0.004 0.000 1.126 92 L CA -0.899 54.009 54.840 0.114 0.000 0.929 92 L CB 2.004 44.154 42.059 0.152 0.000 1.544 92 L HN 0.591 nan 8.230 nan 0.000 0.404 93 T N -3.910 110.664 114.554 0.034 0.000 2.922 93 T HA 0.318 4.668 4.350 0.000 0.000 0.281 93 T C 0.317 175.060 174.700 0.071 0.000 1.005 93 T CA -0.094 62.016 62.100 0.016 0.000 0.982 93 T CB 1.695 70.601 68.868 0.063 0.000 1.158 93 T HN 0.704 nan 8.240 nan 0.000 0.566 94 N N 0.176 118.909 118.700 0.055 0.000 2.220 94 N HA 0.062 4.802 4.740 0.000 0.000 0.182 94 N C 0.637 176.169 175.510 0.037 0.000 1.023 94 N CA 1.080 54.159 53.050 0.048 0.000 0.856 94 N CB 0.175 38.672 38.487 0.016 0.000 0.997 94 N HN 0.831 nan 8.380 nan 0.000 0.429 95 S N -0.875 114.840 115.700 0.025 0.000 2.709 95 S HA 0.580 5.050 4.470 0.000 0.000 0.302 95 S C -2.873 171.766 174.600 0.065 0.000 1.127 95 S CA -1.508 56.710 58.200 0.030 0.000 0.905 95 S CB 1.574 64.772 63.200 -0.004 0.000 1.151 95 S HN 0.007 nan 8.310 nan 0.000 0.510 96 P HA 0.093 nan 4.420 nan 0.000 0.262 96 P C -0.215 177.153 177.300 0.114 0.000 1.199 96 P CA -0.053 63.116 63.100 0.115 0.000 0.763 96 P CB -0.086 31.670 31.700 0.094 0.000 0.790 97 V N 4.306 124.341 119.914 0.203 0.000 2.452 97 V HA -0.049 4.071 4.120 0.000 0.000 0.286 97 V C 1.055 177.153 176.094 0.007 0.000 0.995 97 V CA 0.542 62.938 62.300 0.161 0.000 1.116 97 V CB -0.912 31.161 31.823 0.417 0.000 0.954 97 V HN 0.459 nan 8.190 nan 0.000 0.473 98 E N 4.742 124.888 120.200 -0.089 0.000 2.133 98 E HA 0.390 4.740 4.350 0.000 0.000 0.274 98 E C -0.241 176.229 176.600 -0.216 0.000 0.930 98 E CA -0.761 55.567 56.400 -0.121 0.000 0.770 98 E CB 1.970 31.625 29.700 -0.075 0.000 1.104 98 E HN 0.582 nan 8.360 nan 0.000 0.403 99 L N 3.413 124.473 121.223 -0.272 0.000 2.667 99 L HA -0.109 4.231 4.340 0.000 0.000 0.278 99 L C 1.521 178.309 176.870 -0.136 0.000 1.217 99 L CA 0.667 55.361 54.840 -0.244 0.000 0.935 99 L CB -0.338 41.634 42.059 -0.145 0.000 1.193 99 L HN 0.712 nan 8.230 nan 0.000 0.493 100 R N 0.876 121.304 120.500 -0.121 0.000 3.892 100 R HA -0.155 4.185 4.340 0.000 0.000 0.441 100 R C -0.436 175.805 176.300 -0.099 0.000 1.052 100 R CA 1.113 57.164 56.100 -0.082 0.000 1.190 100 R CB -0.692 29.577 30.300 -0.052 0.000 1.808 100 R HN 0.767 nan 8.270 nan 0.000 0.538 101 E N 0.857 120.977 120.200 -0.134 0.000 2.176 101 E HA 0.316 4.666 4.350 0.000 0.000 0.267 101 E C -2.506 173.969 176.600 -0.209 0.000 0.893 101 E CA -2.211 54.105 56.400 -0.139 0.000 0.761 101 E CB 1.658 31.292 29.700 -0.109 0.000 1.133 101 E HN -0.008 nan 8.360 nan 0.000 0.409 102 P HA -0.124 nan 4.420 nan 0.000 0.259 102 P C -0.707 176.385 177.300 -0.347 0.000 1.163 102 P CA 0.633 63.565 63.100 -0.279 0.000 0.760 102 P CB 0.404 31.992 31.700 -0.186 0.000 0.762 103 N N 1.665 120.017 118.700 -0.579 0.000 2.831 103 N HA 0.545 5.285 4.740 0.000 0.000 0.276 103 N C -1.732 173.470 175.510 -0.513 0.000 1.416 103 N CA -0.554 52.171 53.050 -0.542 0.000 0.799 103 N CB 1.906 40.024 38.487 -0.616 0.000 1.554 103 N HN -0.058 nan 8.380 nan 0.000 0.541 104 V N 1.319 121.117 119.914 -0.193 0.000 2.735 104 V HA 0.544 4.664 4.120 0.000 0.000 0.310 104 V C -0.205 175.971 176.094 0.137 0.000 1.061 104 V CA -0.765 61.543 62.300 0.014 0.000 0.913 104 V CB 2.007 33.835 31.823 0.008 0.000 1.005 104 V HN 0.459 nan 8.190 nan 0.000 0.428 105 L N 4.429 125.639 121.223 -0.021 0.000 2.309 105 L HA 0.607 4.947 4.340 0.000 0.000 0.282 105 L C -0.759 176.095 176.870 -0.027 0.000 1.036 105 L CA -0.367 54.303 54.840 -0.283 0.000 0.806 105 L CB 1.601 43.119 42.059 -0.901 0.000 1.220 105 L HN 0.491 nan 8.230 nan 0.000 0.429 106 I N 2.455 123.099 120.570 0.123 0.000 2.389 106 I HA 0.209 4.379 4.170 0.000 0.000 0.288 106 I C -0.471 175.818 176.117 0.287 0.000 0.999 106 I CA -0.344 61.089 61.300 0.221 0.000 1.129 106 I CB 1.899 40.043 38.000 0.241 0.000 1.288 106 I HN 0.522 nan 8.210 nan 0.000 0.444 107 c N 7.577 126.346 118.600 0.282 0.000 2.176 107 c HA 0.362 4.932 4.570 0.000 0.000 0.329 107 c C 0.004 174.108 174.090 0.023 0.000 1.113 107 c CA -0.673 55.693 56.329 0.062 0.000 1.562 107 c CB -1.118 41.205 42.510 -0.312 0.000 2.040 107 c HN 0.609 nan 8.230 nan 0.000 0.460 108 F N 7.515 127.399 119.950 -0.110 0.000 2.462 108 F HA 0.527 5.055 4.527 0.001 0.000 0.360 108 F C -0.006 175.662 175.800 -0.219 0.000 1.134 108 F CA -0.651 57.197 58.000 -0.254 0.000 1.148 108 F CB 0.196 39.103 39.000 -0.155 0.000 1.147 108 F HN 0.461 nan 8.300 nan 0.000 0.550 109 I N 5.843 126.007 120.570 -0.676 0.000 2.321 109 I HA 0.311 4.481 4.170 0.000 0.000 0.291 109 I C -0.655 175.134 176.117 -0.546 0.000 0.998 109 I CA -0.477 60.510 61.300 -0.522 0.000 1.227 109 I CB 1.249 39.037 38.000 -0.353 0.000 1.368 109 I HN 0.447 nan 8.210 nan 0.000 0.466 110 D N 5.247 125.404 120.400 -0.406 0.000 2.645 110 D HA 0.345 4.985 4.640 0.000 0.000 0.228 110 D C -0.833 175.468 176.300 0.002 0.000 1.148 110 D CA -0.661 53.118 54.000 -0.368 0.000 0.860 110 D CB 1.519 41.946 40.800 -0.622 0.000 1.548 110 D HN 0.413 nan 8.370 nan 0.000 0.460 111 K N 1.236 121.587 120.400 -0.082 0.000 3.244 111 K HA -0.184 4.136 4.320 0.000 0.000 0.270 111 K C -0.917 175.691 176.600 0.014 0.000 1.016 111 K CA 0.705 56.953 56.287 -0.064 0.000 0.754 111 K CB -1.869 30.617 32.500 -0.023 0.000 1.326 111 K HN 0.390 nan 8.250 nan 0.000 0.465 112 F N -2.929 116.956 119.950 -0.108 0.000 2.599 112 F HA 0.755 5.282 4.527 0.000 0.000 0.311 112 F C -0.106 175.705 175.800 0.019 0.000 1.076 112 F CA -0.920 56.997 58.000 -0.139 0.000 0.937 112 F CB 2.202 40.974 39.000 -0.380 0.000 1.282 112 F HN -0.139 nan 8.300 nan 0.000 0.460 113 T N 0.827 115.512 114.554 0.219 0.000 2.864 113 T HA 0.672 5.023 4.350 0.000 0.000 0.289 113 T C -3.071 171.855 174.700 0.377 0.000 1.082 113 T CA -2.027 60.213 62.100 0.234 0.000 1.009 113 T CB 1.461 70.416 68.868 0.145 0.000 1.234 113 T HN 0.616 nan 8.240 nan 0.000 0.526 114 P HA -0.122 nan 4.420 nan 0.000 0.246 114 P C -2.660 174.553 177.300 -0.145 0.000 1.053 114 P CA -0.140 62.978 63.100 0.031 0.000 0.754 114 P CB -0.250 31.589 31.700 0.232 0.000 0.614 115 P HA 0.077 nan 4.420 nan 0.000 0.226 115 P C -0.588 175.992 177.300 -1.201 0.000 1.783 115 P CA 0.512 62.709 63.100 -1.506 0.000 0.980 115 P CB 0.183 30.148 31.700 -2.891 0.000 1.967 116 V N 2.585 122.218 119.914 -0.467 0.000 2.524 116 V HA 0.386 4.506 4.120 0.000 0.000 0.297 116 V C 0.079 175.988 176.094 -0.307 0.000 1.035 116 V CA -0.780 61.310 62.300 -0.349 0.000 0.867 116 V CB 2.588 34.092 31.823 -0.531 0.000 1.004 116 V HN 0.208 nan 8.190 nan 0.000 0.426 117 V N 1.476 121.336 119.914 -0.091 0.000 2.971 117 V HA 0.695 4.815 4.120 0.000 0.000 0.309 117 V C -0.759 175.236 176.094 -0.164 0.000 1.130 117 V CA -0.802 61.379 62.300 -0.198 0.000 0.964 117 V CB 2.398 34.075 31.823 -0.243 0.000 1.029 117 V HN 0.717 nan 8.190 nan 0.000 0.427 118 N N 1.544 120.110 118.700 -0.224 0.000 2.417 118 N HA 0.627 5.367 4.740 0.000 0.000 0.274 118 N C -1.550 173.805 175.510 -0.259 0.000 0.987 118 N CA -0.112 52.828 53.050 -0.184 0.000 0.912 118 N CB 1.972 40.366 38.487 -0.154 0.000 1.177 118 N HN 0.674 nan 8.380 nan 0.000 0.490 119 V N 2.781 122.504 119.914 -0.318 0.000 2.443 119 V HA 0.420 4.541 4.120 0.000 0.000 0.293 119 V C -0.159 175.659 176.094 -0.461 0.000 1.021 119 V CA -0.643 61.331 62.300 -0.543 0.000 0.848 119 V CB 1.563 32.743 31.823 -1.072 0.000 0.998 119 V HN 0.738 nan 8.190 nan 0.000 0.424 120 T N 0.473 114.788 114.554 -0.397 0.000 2.841 120 T HA 0.605 4.955 4.350 0.000 0.000 0.283 120 T C -0.938 173.595 174.700 -0.277 0.000 1.000 120 T CA -0.612 61.346 62.100 -0.237 0.000 0.977 120 T CB 1.150 69.952 68.868 -0.109 0.000 0.979 120 T HN 0.442 nan 8.240 nan 0.000 0.446 121 W N 2.151 123.415 121.300 -0.059 0.000 2.315 121 W HA 0.628 5.288 4.660 0.000 0.000 0.316 121 W C -0.256 176.273 176.519 0.015 0.000 1.211 121 W CA -0.947 56.386 57.345 -0.019 0.000 1.201 121 W CB 0.862 30.323 29.460 0.001 0.000 1.184 121 W HN 0.439 nan 8.180 nan 0.000 0.544 122 L N 3.663 125.062 121.223 0.294 0.000 2.365 122 L HA 0.586 4.926 4.340 0.000 0.000 0.273 122 L C -0.151 176.835 176.870 0.194 0.000 1.000 122 L CA -1.270 53.677 54.840 0.178 0.000 0.819 122 L CB 2.123 44.230 42.059 0.079 0.000 1.284 122 L HN 0.359 nan 8.230 nan 0.000 0.418 123 R N 3.461 124.010 120.500 0.082 0.000 2.422 123 R HA 0.300 4.640 4.340 0.000 0.000 0.307 123 R C -0.176 176.055 176.300 -0.115 0.000 1.004 123 R CA -0.282 55.760 56.100 -0.097 0.000 0.882 123 R CB 0.580 30.850 30.300 -0.050 0.000 1.164 123 R HN 0.786 nan 8.270 nan 0.000 0.489 124 N N 2.558 121.163 118.700 -0.158 0.000 2.857 124 N HA -0.249 4.491 4.740 0.000 0.000 0.242 124 N C 0.612 176.096 175.510 -0.043 0.000 0.983 124 N CA 2.003 54.994 53.050 -0.098 0.000 0.934 124 N CB -0.783 37.652 38.487 -0.087 0.000 1.115 124 N HN 0.939 nan 8.380 nan 0.000 0.593 125 G N -0.914 107.872 108.800 -0.024 0.000 3.709 125 G HA2 -0.164 3.796 3.960 0.000 0.000 0.196 125 G HA3 -0.164 3.796 3.960 0.000 0.000 0.196 125 G C -0.242 174.665 174.900 0.011 0.000 1.177 125 G CA 0.046 45.144 45.100 -0.002 0.000 0.906 125 G HN 0.306 nan 8.290 nan 0.000 0.416 126 K N 2.137 122.544 120.400 0.011 0.000 2.326 126 K HA 0.453 4.773 4.320 0.000 0.000 0.275 126 K C -2.330 174.299 176.600 0.049 0.000 1.018 126 K CA -1.312 54.990 56.287 0.025 0.000 0.962 126 K CB 1.031 33.544 32.500 0.022 0.000 0.953 126 K HN 0.132 nan 8.250 nan 0.000 0.475 127 P HA 0.012 nan 4.420 nan 0.000 0.272 127 P C -1.193 176.166 177.300 0.098 0.000 1.240 127 P CA -0.459 62.691 63.100 0.084 0.000 0.791 127 P CB 0.604 32.341 31.700 0.062 0.000 0.978 128 V N -2.210 117.786 119.914 0.137 0.000 2.509 128 V HA 0.325 4.445 4.120 0.000 0.000 0.289 128 V C 0.883 177.055 176.094 0.131 0.000 1.026 128 V CA -0.382 61.991 62.300 0.123 0.000 0.872 128 V CB 0.440 32.341 31.823 0.130 0.000 1.017 128 V HN 0.650 nan 8.190 nan 0.000 0.436 129 T N 0.484 115.099 114.554 0.100 0.000 2.942 129 T HA -0.041 4.309 4.350 0.000 0.000 0.265 129 T C 1.091 175.843 174.700 0.086 0.000 1.062 129 T CA 1.171 63.332 62.100 0.102 0.000 1.139 129 T CB -0.544 68.371 68.868 0.078 0.000 0.883 129 T HN 1.212 nan 8.240 nan 0.000 0.468 130 T N 0.233 114.825 114.554 0.063 0.000 2.829 130 T HA 0.424 4.774 4.350 0.000 0.000 0.293 130 T C 1.546 176.263 174.700 0.029 0.000 0.970 130 T CA 0.164 62.291 62.100 0.044 0.000 1.168 130 T CB 0.185 69.074 68.868 0.036 0.000 0.911 130 T HN 1.014 nan 8.240 nan 0.000 0.535 131 G N 2.111 110.930 108.800 0.031 0.000 2.176 131 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 131 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 131 G C 0.319 175.238 174.900 0.033 0.000 0.979 131 G CA 0.215 45.324 45.100 0.016 0.000 0.641 131 G HN 1.983 nan 8.290 nan 0.000 0.530 132 V N -0.240 119.717 119.914 0.072 0.000 3.432 132 V HA 0.777 4.898 4.120 0.000 0.000 0.304 132 V C 0.493 176.693 176.094 0.177 0.000 1.107 132 V CA 0.809 63.195 62.300 0.145 0.000 1.153 132 V CB 1.470 33.460 31.823 0.279 0.000 1.072 132 V HN 2.020 nan 8.190 nan 0.000 0.485 133 S N 0.835 116.700 115.700 0.276 0.000 2.615 133 S HA 0.778 5.248 4.470 0.000 0.000 0.269 133 S C -1.107 173.672 174.600 0.299 0.000 1.161 133 S CA -0.389 57.961 58.200 0.251 0.000 0.817 133 S CB 1.957 65.267 63.200 0.184 0.000 1.131 133 S HN 1.470 nan 8.310 nan 0.000 0.467 134 E N -0.471 119.827 120.200 0.163 0.000 2.363 134 E HA 0.523 4.873 4.350 0.000 0.000 0.281 134 E C -0.818 175.789 176.600 0.012 0.000 0.953 134 E CA -1.048 55.320 56.400 -0.054 0.000 0.778 134 E CB 1.347 30.781 29.700 -0.443 0.000 1.220 134 E HN 0.780 nan 8.360 nan 0.000 0.431 135 T N -0.747 113.833 114.554 0.043 0.000 2.849 135 T HA 0.467 4.817 4.350 0.000 0.000 0.284 135 T C 1.086 175.711 174.700 -0.125 0.000 1.004 135 T CA -0.185 61.961 62.100 0.077 0.000 1.021 135 T CB 1.088 70.107 68.868 0.251 0.000 1.013 135 T HN 0.701 nan 8.240 nan 0.000 0.527 136 V N -0.479 119.362 119.914 -0.122 0.000 3.851 136 V HA 0.476 4.596 4.120 0.000 0.000 0.268 136 V C 0.190 176.133 176.094 -0.252 0.000 0.933 136 V CA -0.955 61.185 62.300 -0.265 0.000 0.934 136 V CB -0.640 31.050 31.823 -0.221 0.000 1.231 136 V HN 0.764 nan 8.190 nan 0.000 0.412 137 F N 1.641 121.664 119.950 0.120 0.000 2.424 137 F HA 0.598 5.125 4.527 0.000 0.000 0.356 137 F C 0.312 176.296 175.800 0.306 0.000 1.110 137 F CA -0.294 57.820 58.000 0.191 0.000 1.161 137 F CB 0.452 39.458 39.000 0.011 0.000 1.115 137 F HN 0.268 nan 8.300 nan 0.000 0.507 138 L N 5.717 127.186 121.223 0.410 0.000 2.334 138 L HA 0.531 4.872 4.340 0.000 0.000 0.275 138 L C -2.232 174.751 176.870 0.188 0.000 1.036 138 L CA -2.270 52.740 54.840 0.285 0.000 0.807 138 L CB 1.380 43.606 42.059 0.278 0.000 1.231 138 L HN 0.320 nan 8.230 nan 0.000 0.438 139 P HA 0.312 nan 4.420 nan 0.000 0.277 139 P C -1.172 176.058 177.300 -0.116 0.000 1.240 139 P CA -0.471 62.565 63.100 -0.107 0.000 0.798 139 P CB 1.275 32.931 31.700 -0.073 0.000 0.979 140 R N 0.507 120.879 120.500 -0.215 0.000 2.807 140 R HA 0.190 4.530 4.340 0.000 0.000 0.276 140 R C 1.036 177.227 176.300 -0.181 0.000 0.979 140 R CA -0.599 55.401 56.100 -0.168 0.000 0.928 140 R CB 1.181 31.359 30.300 -0.203 0.000 1.191 140 R HN 0.354 nan 8.270 nan 0.000 0.471 141 E N 1.205 121.304 120.200 -0.168 0.000 2.204 141 E HA -0.191 4.159 4.350 0.000 0.000 0.195 141 E C 0.599 176.916 176.600 -0.472 0.000 0.990 141 E CA 1.975 58.241 56.400 -0.223 0.000 0.821 141 E CB 0.085 29.698 29.700 -0.145 0.000 0.750 141 E HN 0.610 nan 8.360 nan 0.000 0.477 142 D N -1.664 118.490 120.400 -0.410 0.000 2.340 142 D HA -0.094 4.546 4.640 0.000 0.000 0.220 142 D C -0.049 175.937 176.300 -0.524 0.000 1.039 142 D CA 0.405 54.118 54.000 -0.479 0.000 0.866 142 D CB -0.188 40.468 40.800 -0.240 0.000 0.913 142 D HN 0.256 nan 8.370 nan 0.000 0.523 143 H N -1.785 117.157 119.070 -0.214 0.000 3.428 143 H HA -0.148 4.409 4.556 0.001 0.000 0.204 143 H C 0.106 175.172 175.328 -0.436 0.000 1.078 143 H CA 0.532 56.394 56.048 -0.309 0.000 1.183 143 H CB -2.248 27.393 29.762 -0.202 0.000 1.132 143 H HN 0.290 nan 8.280 nan 0.000 0.323 144 L N -0.475 120.562 121.223 -0.310 0.000 2.505 144 L HA 0.416 4.756 4.340 0.000 0.000 0.226 144 L C 0.891 177.368 176.870 -0.656 0.000 1.211 144 L CA -0.187 54.439 54.840 -0.356 0.000 0.828 144 L CB 0.258 42.185 42.059 -0.221 0.000 1.331 144 L HN -0.118 nan 8.230 nan 0.000 0.513 145 F N -0.863 118.719 119.950 -0.614 0.000 2.556 145 F HA 0.586 5.114 4.527 0.001 0.000 0.327 145 F C 0.198 175.585 175.800 -0.689 0.000 1.059 145 F CA -0.588 57.009 58.000 -0.671 0.000 0.953 145 F CB 1.683 40.181 39.000 -0.837 0.000 1.227 145 F HN 0.206 nan 8.300 nan 0.000 0.478 146 R N 1.090 121.524 120.500 -0.109 0.000 2.873 146 R HA 0.721 5.061 4.340 0.000 0.000 0.264 146 R C -1.317 175.003 176.300 0.033 0.000 1.026 146 R CA -1.156 54.874 56.100 -0.117 0.000 1.002 146 R CB 2.115 32.414 30.300 -0.002 0.000 1.174 146 R HN 0.563 nan 8.270 nan 0.000 0.488 147 K N 1.627 121.927 120.400 -0.167 0.000 2.592 147 K HA 0.225 4.545 4.320 0.000 0.000 0.259 147 K C -1.898 174.526 176.600 -0.294 0.000 0.937 147 K CA -0.485 55.744 56.287 -0.098 0.000 0.874 147 K CB 0.974 33.452 32.500 -0.036 0.000 1.339 147 K HN 0.324 nan 8.250 nan 0.000 0.425 148 F N 2.968 122.868 119.950 -0.083 0.000 2.426 148 F HA 0.383 4.910 4.527 0.000 0.000 0.348 148 F C 0.114 175.664 175.800 -0.415 0.000 1.124 148 F CA -0.560 57.336 58.000 -0.174 0.000 1.008 148 F CB 1.244 40.170 39.000 -0.124 0.000 1.139 148 F HN 0.435 nan 8.300 nan 0.000 0.452 149 H N 1.854 120.813 119.070 -0.185 0.000 2.479 149 H HA 0.546 5.103 4.556 0.000 0.000 0.335 149 H C -1.152 174.096 175.328 -0.133 0.000 1.142 149 H CA -0.453 55.555 56.048 -0.067 0.000 1.234 149 H CB 1.145 30.910 29.762 0.006 0.000 1.503 149 H HN 0.471 nan 8.280 nan 0.000 0.510 150 Y N 1.006 121.609 120.300 0.505 0.000 2.536 150 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 150 Y C -0.997 174.884 175.900 -0.033 0.000 1.000 150 Y CA -1.172 57.080 58.100 0.253 0.000 1.051 150 Y CB 1.738 40.263 38.460 0.108 0.000 1.259 150 Y HN 0.373 nan 8.280 nan 0.000 0.468 151 L N 4.633 125.669 121.223 -0.311 0.000 2.482 151 L HA 0.670 5.010 4.340 0.000 0.000 0.269 151 L C -3.089 173.610 176.870 -0.286 0.000 0.967 151 L CA -2.269 52.196 54.840 -0.625 0.000 0.851 151 L CB 1.914 42.985 42.059 -1.647 0.000 1.242 151 L HN 0.259 nan 8.230 nan 0.000 0.404 152 P HA 0.598 nan 4.420 nan 0.000 0.274 152 P C -1.488 175.839 177.300 0.045 0.000 1.246 152 P CA -0.004 63.064 63.100 -0.053 0.000 0.795 152 P CB 0.680 32.333 31.700 -0.080 0.000 1.006 153 F N -2.330 117.482 119.950 -0.229 0.000 2.829 153 F HA 0.456 4.984 4.527 0.000 0.000 0.319 153 F C -2.501 173.242 175.800 -0.095 0.000 1.153 153 F CA -1.276 56.624 58.000 -0.166 0.000 0.912 153 F CB 0.402 39.225 39.000 -0.295 0.000 1.292 153 F HN 0.024 nan 8.300 nan 0.000 0.447 154 L N 3.216 124.438 121.223 -0.001 0.000 2.272 154 L HA 0.546 4.886 4.340 0.000 0.000 0.289 154 L C -2.362 174.584 176.870 0.128 0.000 1.032 154 L CA -1.836 52.953 54.840 -0.086 0.000 0.810 154 L CB 1.820 43.877 42.059 -0.003 0.000 1.205 154 L HN 0.429 nan 8.230 nan 0.000 0.422 155 P HA 0.123 nan 4.420 nan 0.000 0.271 155 P C -1.038 176.351 177.300 0.150 0.000 1.216 155 P CA -0.163 63.082 63.100 0.243 0.000 0.776 155 P CB 1.038 32.739 31.700 0.003 0.000 0.881 156 S N -0.749 115.090 115.700 0.231 0.000 2.579 156 S HA 0.336 4.806 4.470 0.000 0.000 0.272 156 S C 1.009 175.719 174.600 0.185 0.000 1.141 156 S CA -0.171 58.117 58.200 0.147 0.000 0.843 156 S CB 1.141 64.422 63.200 0.136 0.000 1.122 156 S HN 0.427 nan 8.310 nan 0.000 0.468 157 T N 0.534 115.179 114.554 0.152 0.000 2.665 157 T HA -0.181 4.169 4.350 0.000 0.000 0.268 157 T C 0.832 175.613 174.700 0.134 0.000 1.035 157 T CA 2.335 64.542 62.100 0.178 0.000 1.151 157 T CB -0.695 68.247 68.868 0.125 0.000 0.862 157 T HN 0.836 nan 8.240 nan 0.000 0.438 158 E N 0.709 120.963 120.200 0.090 0.000 2.496 158 E HA 0.338 4.689 4.350 0.000 0.000 0.202 158 E C -0.752 175.855 176.600 0.011 0.000 1.021 158 E CA -0.442 55.985 56.400 0.046 0.000 1.015 158 E CB -0.057 29.661 29.700 0.029 0.000 1.102 158 E HN 0.385 nan 8.360 nan 0.000 0.452 159 D N 0.612 121.028 120.400 0.026 0.000 2.233 159 D HA 0.272 4.912 4.640 0.000 0.000 0.240 159 D C -0.767 175.477 176.300 -0.093 0.000 1.074 159 D CA -0.633 53.311 54.000 -0.094 0.000 0.838 159 D CB 2.132 42.853 40.800 -0.131 0.000 1.124 159 D HN -0.106 nan 8.370 nan 0.000 0.475 160 V N 4.006 123.805 119.914 -0.192 0.000 2.304 160 V HA 0.224 4.344 4.120 0.000 0.000 0.278 160 V C -0.581 175.399 176.094 -0.190 0.000 1.018 160 V CA -0.808 61.399 62.300 -0.156 0.000 0.814 160 V CB -0.161 31.549 31.823 -0.189 0.000 1.021 160 V HN 0.367 nan 8.190 nan 0.000 0.440 161 Y N 1.980 122.322 120.300 0.070 0.000 2.304 161 Y HA 0.471 5.021 4.550 0.000 0.000 0.327 161 Y C 0.680 176.622 175.900 0.070 0.000 1.209 161 Y CA -0.182 57.970 58.100 0.087 0.000 1.299 161 Y CB 0.882 39.400 38.460 0.097 0.000 1.249 161 Y HN 0.517 nan 8.280 nan 0.000 0.519 162 D N 0.716 121.265 120.400 0.248 0.000 2.619 162 D HA 0.200 4.840 4.640 0.000 0.000 0.241 162 D C -1.356 174.995 176.300 0.084 0.000 1.087 162 D CA -0.402 53.675 54.000 0.130 0.000 0.851 162 D CB 2.523 43.347 40.800 0.041 0.000 1.474 162 D HN 0.507 nan 8.370 nan 0.000 0.478 163 c N 2.742 121.291 118.600 -0.085 0.000 2.223 163 c HA 0.316 4.887 4.570 0.000 0.000 0.324 163 c C 0.465 174.361 174.090 -0.323 0.000 1.196 163 c CA -0.626 55.442 56.329 -0.435 0.000 1.628 163 c CB -0.839 41.290 42.510 -0.635 0.000 2.229 163 c HN 0.452 nan 8.230 nan 0.000 0.486 164 R N 5.242 125.550 120.500 -0.318 0.000 2.220 164 R HA 0.516 4.856 4.340 0.000 0.000 0.340 164 R C -0.862 175.255 176.300 -0.304 0.000 1.076 164 R CA -0.122 55.838 56.100 -0.234 0.000 0.920 164 R CB 0.420 30.625 30.300 -0.157 0.000 1.062 164 R HN 0.702 nan 8.270 nan 0.000 0.469 165 V N 3.414 123.161 119.914 -0.278 0.000 2.547 165 V HA 0.424 4.544 4.120 0.000 0.000 0.299 165 V C -0.142 175.808 176.094 -0.240 0.000 1.040 165 V CA -0.768 61.344 62.300 -0.312 0.000 0.913 165 V CB 1.686 33.304 31.823 -0.340 0.000 0.992 165 V HN 0.734 nan 8.190 nan 0.000 0.449 166 E N 2.184 122.235 120.200 -0.249 0.000 2.272 166 E HA 0.607 4.957 4.350 0.000 0.000 0.269 166 E C -1.471 174.992 176.600 -0.230 0.000 0.877 166 E CA -0.595 55.684 56.400 -0.201 0.000 0.755 166 E CB 1.678 31.269 29.700 -0.181 0.000 1.192 166 E HN 0.888 nan 8.360 nan 0.000 0.422 167 H N 3.442 122.298 119.070 -0.356 0.000 3.081 167 H HA 0.025 4.582 4.556 0.001 0.000 0.322 167 H C -0.325 174.848 175.328 -0.259 0.000 1.266 167 H CA -0.551 55.215 56.048 -0.470 0.000 1.279 167 H CB 0.539 30.049 29.762 -0.421 0.000 1.954 167 H HN 0.683 nan 8.280 nan 0.000 0.530 168 W N 2.232 123.222 121.300 -0.516 0.000 2.392 168 W HA -0.035 4.625 4.660 0.000 0.000 0.279 168 W C 1.874 178.359 176.519 -0.056 0.000 1.225 168 W CA 1.351 58.540 57.345 -0.261 0.000 1.233 168 W CB -1.064 28.211 29.460 -0.309 0.000 1.122 168 W HN 0.731 nan 8.180 nan 0.000 0.561 169 G N 0.033 109.027 108.800 0.324 0.000 2.650 169 G HA2 0.081 4.041 3.960 0.000 0.000 0.214 169 G HA3 0.081 4.041 3.960 0.000 0.000 0.214 169 G C 0.525 175.520 174.900 0.157 0.000 1.136 169 G CA -0.135 45.126 45.100 0.267 0.000 0.789 169 G HN 0.001 nan 8.290 nan 0.000 0.536 170 L N 0.558 121.862 121.223 0.134 0.000 2.289 170 L HA 0.299 4.639 4.340 0.000 0.000 0.285 170 L C 0.823 177.720 176.870 0.044 0.000 1.049 170 L CA -0.748 54.124 54.840 0.053 0.000 0.804 170 L CB 1.782 43.843 42.059 0.004 0.000 1.195 170 L HN -0.051 nan 8.230 nan 0.000 0.428 171 D N 1.535 121.952 120.400 0.029 0.000 2.144 171 D HA -0.120 4.520 4.640 0.000 0.000 0.199 171 D C 0.144 176.453 176.300 0.015 0.000 0.984 171 D CA 1.315 55.329 54.000 0.024 0.000 0.834 171 D CB 0.437 41.246 40.800 0.015 0.000 0.955 171 D HN 0.697 nan 8.370 nan 0.000 0.465 172 E N -1.578 118.623 120.200 0.003 0.000 2.430 172 E HA 0.437 4.788 4.350 0.000 0.000 0.279 172 E C -2.720 173.866 176.600 -0.023 0.000 1.003 172 E CA -1.833 54.563 56.400 -0.006 0.000 0.801 172 E CB 1.123 30.820 29.700 -0.006 0.000 1.313 172 E HN -0.246 nan 8.360 nan 0.000 0.459 173 P HA 0.012 nan 4.420 nan 0.000 0.264 173 P C -0.925 176.340 177.300 -0.059 0.000 1.193 173 P CA -0.283 62.782 63.100 -0.057 0.000 0.763 173 P CB 0.424 32.092 31.700 -0.054 0.000 0.810 174 L N 4.637 125.809 121.223 -0.084 0.000 2.275 174 L HA 0.328 4.668 4.340 0.000 0.000 0.288 174 L C -0.319 176.501 176.870 -0.085 0.000 1.046 174 L CA -0.333 54.460 54.840 -0.078 0.000 0.805 174 L CB 0.440 42.441 42.059 -0.096 0.000 1.193 174 L HN 0.260 nan 8.230 nan 0.000 0.426 175 L N 4.841 126.037 121.223 -0.045 0.000 2.296 175 L HA 0.504 4.844 4.340 0.000 0.000 0.286 175 L C -0.362 176.516 176.870 0.013 0.000 1.023 175 L CA -0.631 54.195 54.840 -0.023 0.000 0.812 175 L CB 1.419 43.488 42.059 0.016 0.000 1.223 175 L HN 0.458 nan 8.230 nan 0.000 0.421 176 K N 1.748 122.156 120.400 0.012 0.000 2.449 176 K HA 0.324 4.644 4.320 0.000 0.000 0.257 176 K C -0.668 176.030 176.600 0.163 0.000 0.989 176 K CA -0.606 55.725 56.287 0.073 0.000 0.916 176 K CB 0.416 32.933 32.500 0.027 0.000 1.136 176 K HN 0.340 nan 8.250 nan 0.000 0.439 177 H N 1.579 120.704 119.070 0.093 0.000 3.038 177 H HA 0.124 4.680 4.556 0.000 0.000 0.338 177 H C -1.231 174.247 175.328 0.249 0.000 1.041 177 H CA 1.473 57.600 56.048 0.132 0.000 1.394 177 H CB 0.372 30.171 29.762 0.062 0.000 1.357 177 H HN 0.581 nan 8.280 nan 0.000 0.600 178 W N 4.615 125.932 121.300 0.028 0.000 3.259 178 W HA 0.331 4.991 4.660 0.000 0.000 0.331 178 W C -1.524 175.052 176.519 0.094 0.000 1.144 178 W CA -0.504 56.904 57.345 0.106 0.000 1.227 178 W CB 1.075 30.606 29.460 0.119 0.000 1.371 178 W HN 0.763 nan 8.180 nan 0.000 0.491 179 E N 4.028 123.708 120.200 -0.866 0.000 2.430 179 E HA 0.466 4.817 4.350 0.000 0.000 0.279 179 E C -1.899 173.947 176.600 -1.257 0.000 1.003 179 E CA -1.167 54.741 56.400 -0.820 0.000 0.801 179 E CB 2.251 31.790 29.700 -0.269 0.000 1.313 179 E HN 0.262 nan 8.360 nan 0.000 0.459 180 F N 2.092 121.583 119.950 -0.765 0.000 2.410 180 F HA 0.335 4.862 4.527 0.000 0.000 0.348 180 F C -0.050 175.627 175.800 -0.205 0.000 1.106 180 F CA -0.372 57.381 58.000 -0.411 0.000 1.163 180 F CB 0.774 39.768 39.000 -0.010 0.000 1.129 180 F HN 0.428 nan 8.300 nan 0.000 0.516 181 D N 0.000 119.809 120.400 -0.985 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.534 54.000 -0.777 0.000 0.868 181 D CB 0.000 40.553 40.800 -0.411 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683