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 2h3x_1_C DATA FIRST_RESID 2 DATA SEQUENCE AcDVSIEGND SMQFNTKSIV VDKTcKEFTI NLKHTGKLPK AAMGHNVVVS DATA SEQUENCE KKSDESAVAT DGMKAGLNND YVKAGDERVI AHTSVIGGGE TDSVTFDVSK DATA SEQUENCE LKEGEDYAFF CSFPGHWSIM KGTIELGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.539 177.584 -0.075 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 c N 1.636 120.217 118.600 -0.031 0.000 2.361 3 c HA 0.642 5.212 4.570 0.000 0.000 0.336 3 c C -0.383 173.836 174.090 0.216 0.000 1.406 3 c CA -0.374 55.963 56.329 0.013 0.000 1.763 3 c CB -2.092 40.416 42.510 -0.003 0.000 2.761 3 c HN 0.514 nan 8.230 nan 0.000 0.566 4 D N -0.388 120.134 120.400 0.204 0.000 2.601 4 D HA 0.737 5.377 4.640 0.000 0.000 0.230 4 D C -1.147 175.276 176.300 0.205 0.000 1.106 4 D CA -0.096 54.015 54.000 0.184 0.000 0.873 4 D CB 2.495 43.334 40.800 0.065 0.000 1.515 4 D HN 0.010 nan 8.370 nan 0.000 0.468 5 V N 0.972 120.939 119.914 0.087 0.000 2.882 5 V HA 0.400 4.520 4.120 0.000 0.000 0.295 5 V C -1.258 174.794 176.094 -0.070 0.000 1.273 5 V CA -0.483 61.831 62.300 0.023 0.000 0.949 5 V CB 2.281 34.143 31.823 0.066 0.000 1.071 5 V HN 0.573 nan 8.190 nan 0.000 0.432 6 S N 5.811 121.473 115.700 -0.062 0.000 2.640 6 S HA 0.635 5.105 4.470 0.000 0.000 0.320 6 S C -0.581 173.966 174.600 -0.088 0.000 1.097 6 S CA -0.266 57.893 58.200 -0.068 0.000 1.092 6 S CB 1.267 64.448 63.200 -0.032 0.000 0.988 6 S HN 0.643 nan 8.310 nan 0.000 0.470 7 I N 2.978 123.468 120.570 -0.133 0.000 2.412 7 I HA 0.437 4.607 4.170 0.000 0.000 0.296 7 I C -0.347 175.730 176.117 -0.067 0.000 0.987 7 I CA -0.505 60.694 61.300 -0.169 0.000 1.180 7 I CB 1.128 38.895 38.000 -0.388 0.000 1.340 7 I HN 0.545 nan 8.210 nan 0.000 0.455 8 E N 4.419 124.621 120.200 0.003 0.000 2.227 8 E HA 0.668 5.018 4.350 0.000 0.000 0.268 8 E C -0.595 176.093 176.600 0.146 0.000 0.990 8 E CA -0.912 55.526 56.400 0.064 0.000 0.856 8 E CB 1.913 31.639 29.700 0.044 0.000 1.159 8 E HN 0.750 nan 8.360 nan 0.000 0.401 9 G N 1.397 110.208 108.800 0.019 0.000 2.719 9 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 9 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 9 G C -1.101 173.603 174.900 -0.327 0.000 1.433 9 G CA -0.732 44.218 45.100 -0.250 0.000 1.034 9 G HN 0.508 nan 8.290 nan 0.000 0.517 10 N N 0.182 118.718 118.700 -0.273 0.000 2.592 10 N HA 0.371 5.111 4.740 0.000 0.000 0.292 10 N C 0.143 175.651 175.510 -0.002 0.000 1.260 10 N CA -1.023 51.959 53.050 -0.114 0.000 0.910 10 N CB 1.233 39.691 38.487 -0.049 0.000 1.257 10 N HN 0.164 nan 8.380 nan 0.000 0.569 11 D N -0.888 119.553 120.400 0.069 0.000 2.378 11 D HA -0.031 4.610 4.640 0.000 0.000 0.222 11 D C 0.252 176.552 176.300 0.001 0.000 0.980 11 D CA 0.862 54.910 54.000 0.081 0.000 0.907 11 D CB -0.162 40.685 40.800 0.080 0.000 0.899 11 D HN 0.491 nan 8.370 nan 0.000 0.527 12 S N 0.162 115.842 115.700 -0.033 0.000 2.605 12 S HA 0.096 4.566 4.470 0.000 0.000 0.217 12 S C 1.062 175.584 174.600 -0.131 0.000 0.958 12 S CA -0.186 57.973 58.200 -0.069 0.000 0.919 12 S CB -0.007 63.159 63.200 -0.056 0.000 0.780 12 S HN 0.270 nan 8.310 nan 0.000 0.507 13 M N 1.165 120.668 119.600 -0.163 0.000 2.353 13 M HA -0.235 4.246 4.480 0.000 0.000 0.202 13 M C -1.039 175.051 176.300 -0.350 0.000 0.434 13 M CA 0.660 55.780 55.300 -0.300 0.000 0.477 13 M CB -1.226 31.147 32.600 -0.379 0.000 1.592 13 M HN 0.314 nan 8.290 nan 0.000 0.895 14 Q N -0.063 119.523 119.800 -0.358 0.000 2.421 14 Q HA 0.659 5.000 4.340 0.000 0.000 0.280 14 Q C -1.200 174.658 176.000 -0.238 0.000 1.085 14 Q CA -0.756 54.885 55.803 -0.270 0.000 0.807 14 Q CB 2.035 30.702 28.738 -0.119 0.000 1.405 14 Q HN 0.433 nan 8.270 nan 0.000 0.419 15 F N 1.230 121.126 119.950 -0.089 0.000 2.422 15 F HA 0.245 4.772 4.527 0.000 0.000 0.333 15 F C 1.157 176.959 175.800 0.003 0.000 1.095 15 F CA -0.771 57.211 58.000 -0.030 0.000 1.038 15 F CB 1.241 40.307 39.000 0.109 0.000 1.156 15 F HN 0.686 nan 8.300 nan 0.000 0.483 16 N N 0.396 119.223 118.700 0.212 0.000 2.362 16 N HA 0.074 4.814 4.740 0.000 0.000 0.211 16 N C -0.976 174.596 175.510 0.103 0.000 1.170 16 N CA 0.050 53.167 53.050 0.111 0.000 0.828 16 N CB 0.198 38.722 38.487 0.061 0.000 1.034 16 N HN 0.373 nan 8.380 nan 0.000 0.475 17 T N 0.273 114.927 114.554 0.166 0.000 3.435 17 T HA 0.138 4.488 4.350 0.000 0.000 0.344 17 T C -0.215 174.693 174.700 0.347 0.000 1.211 17 T CA -0.951 61.248 62.100 0.166 0.000 1.104 17 T CB 1.750 70.642 68.868 0.039 0.000 1.196 17 T HN 0.315 nan 8.240 nan 0.000 0.471 18 K N 0.361 120.938 120.400 0.295 0.000 2.455 18 K HA 0.540 4.860 4.320 0.000 0.000 0.206 18 K C 0.131 176.936 176.600 0.342 0.000 1.027 18 K CA -0.556 55.911 56.287 0.300 0.000 1.113 18 K CB 0.490 33.077 32.500 0.144 0.000 0.850 18 K HN 0.464 nan 8.250 nan 0.000 0.503 19 S N 0.345 116.299 115.700 0.423 0.000 2.586 19 S HA 0.438 4.908 4.470 0.000 0.000 0.296 19 S C -1.148 173.576 174.600 0.207 0.000 1.120 19 S CA -0.942 57.478 58.200 0.368 0.000 0.927 19 S CB 0.576 63.899 63.200 0.205 0.000 1.114 19 S HN 0.228 nan 8.310 nan 0.000 0.453 20 I N 3.082 123.753 120.570 0.169 0.000 2.498 20 I HA 0.556 4.726 4.170 0.000 0.000 0.290 20 I C -0.779 175.399 176.117 0.102 0.000 1.032 20 I CA -1.148 60.181 61.300 0.048 0.000 1.073 20 I CB 2.255 40.194 38.000 -0.101 0.000 1.251 20 I HN 0.543 nan 8.210 nan 0.000 0.426 21 V N 6.188 126.132 119.914 0.051 0.000 2.483 21 V HA 0.420 4.540 4.120 0.000 0.000 0.295 21 V C -0.176 175.844 176.094 -0.123 0.000 1.035 21 V CA -0.757 61.546 62.300 0.005 0.000 0.896 21 V CB 2.056 33.877 31.823 -0.004 0.000 0.986 21 V HN 0.517 nan 8.190 nan 0.000 0.447 22 V N 0.846 120.644 119.914 -0.193 0.000 2.384 22 V HA 0.591 4.711 4.120 0.000 0.000 0.287 22 V C -0.282 175.636 176.094 -0.293 0.000 1.020 22 V CA -0.615 61.401 62.300 -0.474 0.000 0.850 22 V CB 1.494 32.971 31.823 -0.576 0.000 0.987 22 V HN 0.798 nan 8.190 nan 0.000 0.436 23 D N 4.080 124.301 120.400 -0.299 0.000 2.414 23 D HA 0.177 4.817 4.640 0.000 0.000 0.242 23 D C 1.116 177.318 176.300 -0.163 0.000 1.129 23 D CA 0.186 54.077 54.000 -0.181 0.000 0.885 23 D CB 1.596 42.302 40.800 -0.157 0.000 1.198 23 D HN 0.718 nan 8.370 nan 0.000 0.437 24 K N 0.734 121.072 120.400 -0.102 0.000 2.209 24 K HA -0.120 4.200 4.320 0.000 0.000 0.204 24 K C 1.884 178.436 176.600 -0.081 0.000 1.048 24 K CA 1.387 57.627 56.287 -0.079 0.000 0.940 24 K CB -0.109 32.363 32.500 -0.047 0.000 0.729 24 K HN 0.597 nan 8.250 nan 0.000 0.451 25 T N -0.852 113.652 114.554 -0.083 0.000 2.881 25 T HA -0.113 4.238 4.350 0.000 0.000 0.270 25 T C 1.230 175.878 174.700 -0.087 0.000 1.068 25 T CA 0.469 62.526 62.100 -0.073 0.000 1.131 25 T CB -0.738 68.091 68.868 -0.066 0.000 0.871 25 T HN 0.080 nan 8.240 nan 0.000 0.479 26 c N 3.007 121.531 118.600 -0.127 0.000 2.633 26 c HA 0.336 4.907 4.570 0.000 0.000 0.415 26 c C 1.906 175.922 174.090 -0.123 0.000 1.393 26 c CA -0.535 55.706 56.329 -0.147 0.000 1.700 26 c CB 0.168 42.527 42.510 -0.251 0.000 2.541 26 c HN 0.746 nan 8.230 nan 0.000 0.603 27 K N 3.618 123.961 120.400 -0.096 0.000 2.005 27 K HA -0.014 4.306 4.320 0.000 0.000 0.214 27 K C 0.733 177.271 176.600 -0.103 0.000 1.030 27 K CA 1.061 57.301 56.287 -0.079 0.000 0.955 27 K CB -0.008 32.458 32.500 -0.057 0.000 0.767 27 K HN 0.877 nan 8.250 nan 0.000 0.446 28 E N -0.610 119.530 120.200 -0.101 0.000 2.222 28 E HA 0.219 4.569 4.350 0.000 0.000 0.267 28 E C -1.186 175.335 176.600 -0.132 0.000 0.963 28 E CA -0.925 55.390 56.400 -0.142 0.000 0.837 28 E CB 1.423 31.064 29.700 -0.099 0.000 1.183 28 E HN 0.285 nan 8.360 nan 0.000 0.403 29 F N 1.089 120.710 119.950 -0.549 0.000 2.507 29 F HA 0.357 4.885 4.527 0.001 0.000 0.325 29 F C -0.977 174.592 175.800 -0.386 0.000 1.116 29 F CA -0.783 56.896 58.000 -0.535 0.000 0.930 29 F CB 2.180 40.693 39.000 -0.812 0.000 1.146 29 F HN 0.397 nan 8.300 nan 0.000 0.447 30 T N 7.297 121.743 114.554 -0.180 0.000 2.771 30 T HA 0.414 4.764 4.350 0.000 0.000 0.281 30 T C -0.738 173.642 174.700 -0.533 0.000 0.982 30 T CA -0.385 61.538 62.100 -0.295 0.000 0.978 30 T CB 1.305 70.109 68.868 -0.107 0.000 0.930 30 T HN 0.533 nan 8.240 nan 0.000 0.447 31 I N 4.461 124.750 120.570 -0.467 0.000 2.411 31 I HA 0.356 4.527 4.170 0.000 0.000 0.284 31 I C -0.823 175.160 176.117 -0.224 0.000 1.012 31 I CA -0.787 60.252 61.300 -0.434 0.000 1.119 31 I CB 0.671 38.374 38.000 -0.495 0.000 1.261 31 I HN 0.488 nan 8.210 nan 0.000 0.448 32 N N 7.693 126.293 118.700 -0.166 0.000 2.479 32 N HA 0.386 5.126 4.740 0.000 0.000 0.285 32 N C -1.079 174.382 175.510 -0.081 0.000 1.075 32 N CA -0.496 52.498 53.050 -0.094 0.000 0.967 32 N CB 2.460 40.911 38.487 -0.060 0.000 1.137 32 N HN 0.400 nan 8.380 nan 0.000 0.472 33 L N 1.341 122.546 121.223 -0.030 0.000 2.341 33 L HA 0.448 4.789 4.340 0.000 0.000 0.278 33 L C -0.671 176.238 176.870 0.065 0.000 1.005 33 L CA -0.358 54.489 54.840 0.011 0.000 0.818 33 L CB 1.059 43.153 42.059 0.057 0.000 1.259 33 L HN 0.336 nan 8.230 nan 0.000 0.418 34 K N 3.426 123.873 120.400 0.077 0.000 2.292 34 K HA 0.349 4.670 4.320 0.000 0.000 0.257 34 K C -1.280 175.420 176.600 0.167 0.000 0.940 34 K CA -0.850 55.503 56.287 0.110 0.000 0.811 34 K CB 1.496 34.039 32.500 0.072 0.000 1.120 34 K HN 0.561 nan 8.250 nan 0.000 0.428 35 H N 3.157 122.297 119.070 0.116 0.000 2.724 35 H HA 0.069 4.625 4.556 0.000 0.000 0.278 35 H C 0.507 175.895 175.328 0.100 0.000 1.159 35 H CA -0.055 56.084 56.048 0.152 0.000 1.254 35 H CB 0.493 30.348 29.762 0.156 0.000 1.412 35 H HN 0.734 nan 8.280 nan 0.000 0.488 36 T N 0.510 115.193 114.554 0.214 0.000 3.035 36 T HA 0.061 4.411 4.350 0.000 0.000 0.268 36 T C 1.378 176.208 174.700 0.216 0.000 1.109 36 T CA 0.284 62.486 62.100 0.171 0.000 1.119 36 T CB 0.114 69.031 68.868 0.082 0.000 0.900 36 T HN 0.498 nan 8.240 nan 0.000 0.503 37 G N 1.455 110.476 108.800 0.368 0.000 2.525 37 G HA2 0.376 4.336 3.960 0.000 0.000 0.276 37 G HA3 0.376 4.336 3.960 0.000 0.000 0.276 37 G C 0.363 175.387 174.900 0.208 0.000 1.388 37 G CA -0.092 45.192 45.100 0.308 0.000 1.050 37 G HN 0.551 nan 8.290 nan 0.000 0.520 38 K N -1.655 118.807 120.400 0.104 0.000 2.562 38 K HA 0.296 4.616 4.320 0.000 0.000 0.201 38 K C -0.159 176.416 176.600 -0.042 0.000 1.131 38 K CA -0.342 55.948 56.287 0.005 0.000 1.059 38 K CB 0.028 32.540 32.500 0.019 0.000 0.913 38 K HN 0.266 nan 8.250 nan 0.000 0.563 39 L N 3.964 125.164 121.223 -0.039 0.000 2.349 39 L HA 0.384 4.724 4.340 0.000 0.000 0.275 39 L C -1.940 174.844 176.870 -0.142 0.000 1.115 39 L CA -2.260 52.547 54.840 -0.056 0.000 0.820 39 L CB 0.595 42.646 42.059 -0.014 0.000 1.135 39 L HN 0.131 nan 8.230 nan 0.000 0.445 40 P HA -0.020 nan 4.420 nan 0.000 0.268 40 P C -0.169 177.078 177.300 -0.088 0.000 1.208 40 P CA -0.352 62.697 63.100 -0.085 0.000 0.777 40 P CB 0.561 32.245 31.700 -0.027 0.000 0.875 41 K N 1.696 122.056 120.400 -0.066 0.000 2.152 41 K HA -0.159 4.161 4.320 0.000 0.000 0.206 41 K C 1.763 178.452 176.600 0.148 0.000 1.048 41 K CA 1.727 58.014 56.287 -0.000 0.000 0.933 41 K CB -1.013 31.528 32.500 0.069 0.000 0.721 41 K HN 0.311 nan 8.250 nan 0.000 0.447 42 A N 0.836 123.738 122.820 0.137 0.000 2.125 42 A HA 0.052 4.372 4.320 0.000 0.000 0.219 42 A C 2.217 179.951 177.584 0.251 0.000 1.156 42 A CA 1.575 53.733 52.037 0.203 0.000 0.671 42 A CB -0.454 18.612 19.000 0.110 0.000 0.794 42 A HN 0.565 nan 8.150 nan 0.000 0.459 43 A N -3.113 119.791 122.820 0.141 0.000 2.074 43 A HA 0.538 4.858 4.320 0.000 0.000 0.200 43 A C 1.158 178.738 177.584 -0.007 0.000 1.335 43 A CA 1.133 53.238 52.037 0.113 0.000 0.922 43 A CB 0.300 19.332 19.000 0.053 0.000 0.972 43 A HN 0.564 nan 8.150 nan 0.000 0.475 44 M N 0.030 119.501 119.600 -0.216 0.000 3.615 44 M HA 0.354 4.834 4.480 0.000 0.000 0.484 44 M C 0.353 176.214 176.300 -0.731 0.000 1.686 44 M CA -0.249 54.802 55.300 -0.415 0.000 0.713 44 M CB 0.288 32.798 32.600 -0.150 0.000 1.471 44 M HN 0.206 nan 8.290 nan 0.000 0.538 45 G N 0.544 108.800 108.800 -0.907 0.000 2.554 45 G HA2 0.367 4.327 3.960 0.000 0.000 0.238 45 G HA3 0.367 4.327 3.960 0.000 0.000 0.238 45 G C -0.737 173.799 174.900 -0.607 0.000 1.259 45 G CA -0.012 44.789 45.100 -0.498 0.000 0.843 45 G HN 0.602 nan 8.290 nan 0.000 0.582 46 H N 0.173 119.339 119.070 0.160 0.000 2.865 46 H HA 0.491 5.048 4.556 0.000 0.000 0.372 46 H C -0.081 175.425 175.328 0.296 0.000 1.173 46 H CA -0.703 55.469 56.048 0.207 0.000 1.147 46 H CB 2.498 32.344 29.762 0.140 0.000 1.805 46 H HN 0.721 nan 8.280 nan 0.000 0.553 47 N N -0.636 118.353 118.700 0.482 0.000 2.934 47 N HA 0.369 5.109 4.740 0.000 0.000 0.253 47 N C -1.855 173.892 175.510 0.394 0.000 1.466 47 N CA -0.693 52.582 53.050 0.375 0.000 0.858 47 N CB 1.290 39.967 38.487 0.316 0.000 1.459 47 N HN 0.214 nan 8.380 nan 0.000 0.532 48 V N 0.117 120.177 119.914 0.244 0.000 2.588 48 V HA 0.660 4.780 4.120 0.000 0.000 0.304 48 V C -0.786 175.311 176.094 0.005 0.000 1.042 48 V CA -0.722 61.673 62.300 0.159 0.000 0.877 48 V CB 1.619 33.451 31.823 0.016 0.000 0.996 48 V HN 0.583 nan 8.190 nan 0.000 0.425 49 V N 5.147 124.939 119.914 -0.204 0.000 2.483 49 V HA 0.479 4.600 4.120 0.000 0.000 0.297 49 V C -0.310 175.477 176.094 -0.512 0.000 1.027 49 V CA -0.661 61.399 62.300 -0.399 0.000 0.855 49 V CB 2.078 33.517 31.823 -0.640 0.000 0.995 49 V HN 0.604 nan 8.190 nan 0.000 0.424 50 V N 3.856 123.599 119.914 -0.285 0.000 2.439 50 V HA 0.820 4.940 4.120 0.000 0.000 0.282 50 V C 0.234 176.274 176.094 -0.089 0.000 1.039 50 V CA 0.159 62.351 62.300 -0.180 0.000 0.913 50 V CB 1.514 33.140 31.823 -0.328 0.000 0.983 50 V HN 0.994 nan 8.190 nan 0.000 0.460 51 S N 3.879 119.646 115.700 0.111 0.000 2.611 51 S HA 0.428 4.898 4.470 0.000 0.000 0.268 51 S C -1.086 173.728 174.600 0.356 0.000 1.156 51 S CA -0.943 57.388 58.200 0.218 0.000 0.817 51 S CB 1.558 64.915 63.200 0.262 0.000 1.122 51 S HN 0.654 nan 8.310 nan 0.000 0.466 52 K N 1.939 122.525 120.400 0.310 0.000 2.451 52 K HA 0.089 4.409 4.320 0.000 0.000 0.280 52 K C 1.199 177.862 176.600 0.105 0.000 1.020 52 K CA -0.146 56.253 56.287 0.187 0.000 1.008 52 K CB 0.515 33.079 32.500 0.107 0.000 0.917 52 K HN 0.603 nan 8.250 nan 0.000 0.478 53 K N 1.356 121.765 120.400 0.015 0.000 2.144 53 K HA -0.195 4.125 4.320 0.000 0.000 0.209 53 K C 0.674 177.279 176.600 0.007 0.000 1.047 53 K CA 2.070 58.371 56.287 0.024 0.000 0.927 53 K CB 0.094 32.576 32.500 -0.029 0.000 0.716 53 K HN 0.545 nan 8.250 nan 0.000 0.454 54 S N -0.335 115.358 115.700 -0.011 0.000 2.574 54 S HA 0.070 4.540 4.470 0.000 0.000 0.242 54 S C 0.007 174.597 174.600 -0.016 0.000 0.982 54 S CA -0.385 57.806 58.200 -0.014 0.000 0.977 54 S CB 0.742 63.932 63.200 -0.017 0.000 0.814 54 S HN 0.281 nan 8.310 nan 0.000 0.464 55 D N 1.282 121.679 120.400 -0.005 0.000 2.556 55 D HA 0.089 4.729 4.640 0.000 0.000 0.237 55 D C 1.164 177.456 176.300 -0.013 0.000 1.296 55 D CA -0.036 53.964 54.000 0.000 0.000 0.807 55 D CB 0.344 41.170 40.800 0.043 0.000 1.084 55 D HN 0.452 nan 8.370 nan 0.000 0.510 56 E N -0.433 119.719 120.200 -0.081 0.000 2.042 56 E HA -0.120 4.230 4.350 0.000 0.000 0.189 56 E C 1.606 177.835 176.600 -0.618 0.000 0.974 56 E CA 0.851 57.073 56.400 -0.297 0.000 0.806 56 E CB 0.015 29.478 29.700 -0.396 0.000 0.769 56 E HN 0.050 nan 8.360 nan 0.000 0.451 57 S N 0.292 115.667 115.700 -0.541 0.000 2.368 57 S HA -0.250 4.220 4.470 0.000 0.000 0.226 57 S C 2.138 176.377 174.600 -0.603 0.000 1.044 57 S CA 1.850 59.569 58.200 -0.800 0.000 1.062 57 S CB -0.562 62.495 63.200 -0.239 0.000 0.931 57 S HN 0.463 nan 8.310 nan 0.000 0.440 58 A N 0.579 123.217 122.820 -0.304 0.000 1.908 58 A HA -0.043 4.277 4.320 0.000 0.000 0.218 58 A C 2.395 179.867 177.584 -0.185 0.000 1.181 58 A CA 1.987 53.909 52.037 -0.192 0.000 0.627 58 A CB -1.076 17.864 19.000 -0.100 0.000 0.818 58 A HN 0.502 nan 8.150 nan 0.000 0.445 59 V N -0.378 119.438 119.914 -0.162 0.000 2.358 59 V HA -0.195 3.925 4.120 0.000 0.000 0.246 59 V C 3.028 179.051 176.094 -0.118 0.000 1.047 59 V CA 1.800 64.063 62.300 -0.062 0.000 1.035 59 V CB -1.142 30.751 31.823 0.117 0.000 0.658 59 V HN 0.621 nan 8.190 nan 0.000 0.452 60 A N -0.085 122.535 122.820 -0.333 0.000 1.933 60 A HA -0.205 4.115 4.320 0.000 0.000 0.218 60 A C 2.394 179.779 177.584 -0.331 0.000 1.175 60 A CA 2.430 54.209 52.037 -0.430 0.000 0.628 60 A CB -0.887 17.389 19.000 -1.207 0.000 0.814 60 A HN 0.511 nan 8.150 nan 0.000 0.444 61 T N 0.064 114.410 114.554 -0.346 0.000 2.777 61 T HA -0.106 4.244 4.350 0.000 0.000 0.266 61 T C 1.436 176.077 174.700 -0.099 0.000 1.040 61 T CA 1.502 63.495 62.100 -0.178 0.000 1.141 61 T CB -0.350 68.428 68.868 -0.150 0.000 0.868 61 T HN 0.416 nan 8.240 nan 0.000 0.444 62 D N 0.730 121.073 120.400 -0.095 0.000 2.224 62 D HA 0.047 4.687 4.640 0.000 0.000 0.205 62 D C 2.327 178.608 176.300 -0.031 0.000 0.965 62 D CA 0.791 54.759 54.000 -0.052 0.000 0.852 62 D CB -0.582 40.190 40.800 -0.047 0.000 0.947 62 D HN 0.469 nan 8.370 nan 0.000 0.494 63 G N 0.705 109.487 108.800 -0.031 0.000 2.403 63 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 63 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 63 G C 1.505 176.471 174.900 0.110 0.000 1.154 63 G CA 0.382 45.494 45.100 0.020 0.000 0.784 63 G HN 0.194 nan 8.290 nan 0.000 0.538 64 M N 0.511 120.140 119.600 0.049 0.000 2.149 64 M HA -0.046 4.434 4.480 0.000 0.000 0.261 64 M C 2.220 178.586 176.300 0.110 0.000 1.064 64 M CA 1.502 56.840 55.300 0.064 0.000 1.102 64 M CB -0.202 32.369 32.600 -0.048 0.000 1.369 64 M HN 0.133 nan 8.290 nan 0.000 0.408 65 K N -0.004 120.419 120.400 0.039 0.000 2.365 65 K HA 0.020 4.340 4.320 0.000 0.000 0.199 65 K C 1.912 178.512 176.600 -0.000 0.000 1.045 65 K CA 0.866 57.162 56.287 0.016 0.000 0.962 65 K CB -0.138 32.359 32.500 -0.005 0.000 0.759 65 K HN 0.414 nan 8.250 nan 0.000 0.469 66 A N 1.729 124.546 122.820 -0.004 0.000 1.930 66 A HA 0.124 4.444 4.320 0.000 0.000 0.217 66 A C 1.079 178.586 177.584 -0.128 0.000 1.175 66 A CA 1.310 53.312 52.037 -0.059 0.000 0.627 66 A CB -0.511 18.447 19.000 -0.070 0.000 0.815 66 A HN 0.404 nan 8.150 nan 0.000 0.443 67 G N -2.632 106.054 108.800 -0.190 0.000 2.662 67 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 67 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 67 G C 0.161 174.533 174.900 -0.881 0.000 1.271 67 G CA -0.130 44.734 45.100 -0.393 0.000 0.816 67 G HN 1.082 nan 8.290 nan 0.000 0.608 68 L N 0.582 121.234 121.223 -0.952 0.000 2.191 68 L HA 0.024 4.364 4.340 0.000 0.000 0.212 68 L C 2.389 179.019 176.870 -0.399 0.000 1.103 68 L CA 2.583 56.924 54.840 -0.831 0.000 0.769 68 L CB -0.479 41.349 42.059 -0.385 0.000 0.908 68 L HN 0.627 nan 8.230 nan 0.000 0.438 69 N N 0.273 118.804 118.700 -0.281 0.000 2.364 69 N HA -0.113 4.627 4.740 0.000 0.000 0.183 69 N C 0.496 175.922 175.510 -0.141 0.000 1.022 69 N CA 0.923 53.878 53.050 -0.158 0.000 0.883 69 N CB -0.232 38.187 38.487 -0.114 0.000 0.965 69 N HN 0.512 nan 8.380 nan 0.000 0.438 70 N N 1.242 119.821 118.700 -0.202 0.000 2.401 70 N HA 0.024 4.764 4.740 0.000 0.000 0.264 70 N C -0.806 174.598 175.510 -0.177 0.000 1.238 70 N CA -0.091 52.872 53.050 -0.145 0.000 0.889 70 N CB 0.562 38.972 38.487 -0.128 0.000 1.196 70 N HN 0.018 nan 8.380 nan 0.000 0.511 71 D N 0.790 121.080 120.400 -0.183 0.000 2.733 71 D HA -0.245 4.395 4.640 0.000 0.000 0.232 71 D C -0.563 175.690 176.300 -0.078 0.000 1.161 71 D CA 0.771 54.708 54.000 -0.104 0.000 0.653 71 D CB -1.207 39.610 40.800 0.028 0.000 1.052 71 D HN 0.377 nan 8.370 nan 0.000 0.424 72 Y N -3.435 116.800 120.300 -0.109 0.000 3.168 72 Y HA -0.259 4.291 4.550 0.000 0.000 0.207 72 Y C 0.024 175.837 175.900 -0.145 0.000 1.280 72 Y CA 0.433 58.455 58.100 -0.129 0.000 1.235 72 Y CB -1.482 36.900 38.460 -0.131 0.000 1.370 72 Y HN 0.097 nan 8.280 nan 0.000 0.537 73 V N 0.502 120.354 119.914 -0.104 0.000 2.610 73 V HA 0.178 4.299 4.120 0.000 0.000 0.298 73 V C 0.119 176.138 176.094 -0.125 0.000 1.067 73 V CA -1.930 60.266 62.300 -0.174 0.000 0.894 73 V CB 2.021 33.543 31.823 -0.502 0.000 1.015 73 V HN 0.203 nan 8.190 nan 0.000 0.432 74 K N 3.722 124.082 120.400 -0.067 0.000 2.491 74 K HA 0.298 4.618 4.320 0.000 0.000 0.279 74 K C 0.616 177.197 176.600 -0.033 0.000 1.026 74 K CA 0.340 56.601 56.287 -0.043 0.000 1.070 74 K CB 0.539 33.023 32.500 -0.027 0.000 0.887 74 K HN 0.972 nan 8.250 nan 0.000 0.481 75 A N 4.038 126.844 122.820 -0.025 0.000 2.573 75 A HA 0.228 4.548 4.320 0.000 0.000 0.250 75 A C 1.207 178.798 177.584 0.013 0.000 1.049 75 A CA 0.741 52.778 52.037 0.000 0.000 0.767 75 A CB -0.793 18.205 19.000 -0.004 0.000 0.965 75 A HN 1.205 nan 8.150 nan 0.000 0.514 76 G N 2.366 111.187 108.800 0.035 0.000 2.198 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 76 G C 0.079 174.995 174.900 0.026 0.000 1.025 76 G CA 0.374 45.494 45.100 0.033 0.000 0.769 76 G HN 1.115 nan 8.290 nan 0.000 0.507 77 D N 0.276 120.691 120.400 0.025 0.000 2.472 77 D HA 0.088 4.728 4.640 0.000 0.000 0.248 77 D C 1.407 177.724 176.300 0.027 0.000 1.174 77 D CA 0.142 54.154 54.000 0.019 0.000 0.883 77 D CB 0.364 41.171 40.800 0.012 0.000 1.149 77 D HN 0.563 nan 8.370 nan 0.000 0.488 78 E N 2.727 122.941 120.200 0.023 0.000 2.409 78 E HA -0.121 4.229 4.350 0.000 0.000 0.198 78 E C 1.336 177.955 176.600 0.032 0.000 1.024 78 E CA 0.415 56.831 56.400 0.025 0.000 0.861 78 E CB 0.332 30.045 29.700 0.022 0.000 0.788 78 E HN 0.417 nan 8.360 nan 0.000 0.521 79 R N 0.142 120.663 120.500 0.036 0.000 2.297 79 R HA 0.072 4.412 4.340 0.000 0.000 0.197 79 R C 0.101 176.435 176.300 0.057 0.000 0.943 79 R CA 0.028 56.159 56.100 0.052 0.000 1.038 79 R CB 0.606 30.937 30.300 0.052 0.000 0.957 79 R HN -0.098 nan 8.270 nan 0.000 0.484 80 V N 1.608 121.545 119.914 0.038 0.000 2.383 80 V HA 0.060 4.181 4.120 0.000 0.000 0.275 80 V C 1.061 177.138 176.094 -0.028 0.000 1.036 80 V CA -0.188 62.122 62.300 0.017 0.000 0.889 80 V CB 1.411 33.261 31.823 0.045 0.000 0.985 80 V HN 0.064 nan 8.190 nan 0.000 0.459 81 I N 3.911 124.422 120.570 -0.099 0.000 2.439 81 I HA 0.198 4.368 4.170 0.000 0.000 0.251 81 I C 1.072 177.037 176.117 -0.252 0.000 1.139 81 I CA 1.433 62.618 61.300 -0.193 0.000 1.438 81 I CB -0.204 37.590 38.000 -0.344 0.000 1.085 81 I HN 0.814 nan 8.210 nan 0.000 0.427 82 A N -1.090 121.578 122.820 -0.253 0.000 2.522 82 A HA 0.639 4.959 4.320 0.000 0.000 0.294 82 A C -1.499 176.007 177.584 -0.130 0.000 1.001 82 A CA -0.568 51.331 52.037 -0.230 0.000 0.642 82 A CB 0.490 19.275 19.000 -0.359 0.000 1.326 82 A HN 0.430 nan 8.150 nan 0.000 0.435 83 H N -1.390 117.606 119.070 -0.124 0.000 3.123 83 H HA 0.703 5.259 4.556 0.000 0.000 0.346 83 H C -0.279 175.024 175.328 -0.041 0.000 1.138 83 H CA 0.031 56.022 56.048 -0.095 0.000 1.273 83 H CB 0.542 30.258 29.762 -0.076 0.000 1.926 83 H HN 1.228 nan 8.280 nan 0.000 0.524 84 T N 0.847 115.465 114.554 0.108 0.000 2.770 84 T HA 0.527 4.877 4.350 0.000 0.000 0.281 84 T C 0.328 175.171 174.700 0.238 0.000 0.981 84 T CA -0.467 61.684 62.100 0.084 0.000 0.955 84 T CB 0.934 69.847 68.868 0.074 0.000 1.060 84 T HN 0.617 nan 8.240 nan 0.000 0.531 85 S N -0.517 115.277 115.700 0.157 0.000 2.661 85 S HA 0.490 4.960 4.470 0.000 0.000 0.265 85 S C -0.186 174.530 174.600 0.193 0.000 1.225 85 S CA -0.857 57.448 58.200 0.175 0.000 0.986 85 S CB 0.766 64.031 63.200 0.108 0.000 1.008 85 S HN 0.630 nan 8.310 nan 0.000 0.565 86 V N 2.677 122.704 119.914 0.188 0.000 2.383 86 V HA 0.399 4.519 4.120 0.000 0.000 0.275 86 V C 0.104 176.313 176.094 0.193 0.000 1.036 86 V CA -0.374 62.071 62.300 0.242 0.000 0.889 86 V CB 0.166 32.172 31.823 0.305 0.000 0.985 86 V HN 0.639 nan 8.190 nan 0.000 0.459 87 I N 2.119 122.814 120.570 0.209 0.000 2.750 87 I HA 0.990 5.160 4.170 0.000 0.000 0.308 87 I C 0.505 176.689 176.117 0.112 0.000 1.016 87 I CA -0.613 60.780 61.300 0.155 0.000 1.098 87 I CB 2.045 40.148 38.000 0.172 0.000 1.279 87 I HN 0.580 nan 8.210 nan 0.000 0.454 88 G N 1.435 110.211 108.800 -0.040 0.000 2.753 88 G HA2 0.571 4.532 3.960 0.000 0.000 0.285 88 G HA3 0.571 4.532 3.960 0.000 0.000 0.285 88 G C -0.186 174.323 174.900 -0.652 0.000 1.344 88 G CA -0.854 44.058 45.100 -0.313 0.000 1.050 88 G HN 0.993 nan 8.290 nan 0.000 0.532 89 G N -1.664 106.595 108.800 -0.903 0.000 2.305 89 G HA2 0.479 4.439 3.960 0.000 0.000 0.243 89 G HA3 0.479 4.439 3.960 0.000 0.000 0.243 89 G C 1.260 176.057 174.900 -0.170 0.000 1.288 89 G CA 0.893 45.632 45.100 -0.601 0.000 0.901 89 G HN 2.004 nan 8.290 nan 0.000 0.516 90 G N 1.753 110.551 108.800 -0.004 0.000 2.284 90 G HA2 -0.250 3.710 3.960 0.000 0.000 0.247 90 G HA3 -0.250 3.710 3.960 0.000 0.000 0.247 90 G C 0.416 175.339 174.900 0.039 0.000 1.012 90 G CA 0.610 45.727 45.100 0.028 0.000 0.618 90 G HN 0.790 nan 8.290 nan 0.000 0.521 91 E N 0.719 120.939 120.200 0.032 0.000 2.342 91 E HA 0.581 4.931 4.350 0.000 0.000 0.257 91 E C 0.428 177.086 176.600 0.097 0.000 1.150 91 E CA 0.317 56.748 56.400 0.052 0.000 0.926 91 E CB 0.972 30.694 29.700 0.036 0.000 1.074 91 E HN 0.543 nan 8.360 nan 0.000 0.449 92 T N -1.507 113.093 114.554 0.077 0.000 2.894 92 T HA 0.546 4.897 4.350 0.000 0.000 0.309 92 T C -1.163 173.573 174.700 0.061 0.000 1.208 92 T CA -0.992 61.155 62.100 0.078 0.000 1.016 92 T CB 2.141 71.041 68.868 0.054 0.000 1.192 92 T HN 0.430 nan 8.240 nan 0.000 0.491 93 D N -0.632 119.801 120.400 0.057 0.000 2.626 93 D HA 0.763 5.403 4.640 0.000 0.000 0.278 93 D C -1.360 174.946 176.300 0.011 0.000 1.211 93 D CA -0.278 53.745 54.000 0.039 0.000 0.903 93 D CB 2.410 43.247 40.800 0.061 0.000 1.408 93 D HN 0.734 nan 8.370 nan 0.000 0.454 94 S N -0.337 115.359 115.700 -0.007 0.000 2.537 94 S HA 0.674 5.144 4.470 0.000 0.000 0.270 94 S C -1.680 172.891 174.600 -0.049 0.000 1.142 94 S CA -0.655 57.522 58.200 -0.038 0.000 0.870 94 S CB 1.864 65.039 63.200 -0.042 0.000 1.112 94 S HN 0.318 nan 8.310 nan 0.000 0.466 95 V N 2.034 121.904 119.914 -0.073 0.000 2.709 95 V HA 0.669 4.789 4.120 0.000 0.000 0.308 95 V C -0.875 175.191 176.094 -0.047 0.000 1.062 95 V CA -0.300 61.963 62.300 -0.061 0.000 0.901 95 V CB 2.396 34.178 31.823 -0.069 0.000 1.003 95 V HN 0.997 nan 8.190 nan 0.000 0.425 96 T N 6.363 120.908 114.554 -0.014 0.000 2.809 96 T HA 0.696 5.046 4.350 0.000 0.000 0.284 96 T C -0.855 173.891 174.700 0.077 0.000 0.992 96 T CA -0.213 61.873 62.100 -0.023 0.000 0.957 96 T CB 0.721 69.561 68.868 -0.046 0.000 0.942 96 T HN 0.543 nan 8.240 nan 0.000 0.439 97 F N 0.536 120.444 119.950 -0.069 0.000 2.578 97 F HA 0.599 5.126 4.527 0.000 0.000 0.311 97 F C -0.595 175.213 175.800 0.014 0.000 1.094 97 F CA -1.592 56.385 58.000 -0.038 0.000 0.923 97 F CB 1.193 40.160 39.000 -0.055 0.000 1.230 97 F HN 0.387 nan 8.300 nan 0.000 0.450 98 D N 3.037 123.442 120.400 0.008 0.000 2.338 98 D HA 0.071 4.711 4.640 0.000 0.000 0.255 98 D C 1.210 177.498 176.300 -0.021 0.000 1.237 98 D CA -0.365 53.594 54.000 -0.068 0.000 0.883 98 D CB 1.657 42.451 40.800 -0.009 0.000 1.087 98 D HN 0.503 nan 8.370 nan 0.000 0.485 99 V N 2.791 122.607 119.914 -0.163 0.000 2.636 99 V HA -0.333 3.788 4.120 0.000 0.000 0.258 99 V C 2.377 178.488 176.094 0.028 0.000 1.092 99 V CA 2.186 64.456 62.300 -0.051 0.000 1.110 99 V CB -1.164 30.582 31.823 -0.128 0.000 0.685 99 V HN 0.706 nan 8.190 nan 0.000 0.481 100 S N -0.603 115.103 115.700 0.010 0.000 2.571 100 S HA -0.165 4.305 4.470 0.000 0.000 0.245 100 S C 1.629 176.248 174.600 0.031 0.000 0.976 100 S CA 1.086 59.295 58.200 0.015 0.000 0.954 100 S CB -0.404 62.800 63.200 0.008 0.000 0.756 100 S HN 0.702 nan 8.310 nan 0.000 0.535 101 K N 0.361 120.797 120.400 0.060 0.000 2.262 101 K HA 0.262 4.583 4.320 0.000 0.000 0.200 101 K C 0.219 176.785 176.600 -0.056 0.000 1.049 101 K CA 0.083 56.389 56.287 0.032 0.000 0.979 101 K CB -0.061 32.482 32.500 0.073 0.000 0.773 101 K HN 0.393 nan 8.250 nan 0.000 0.474 102 L N 2.982 124.153 121.223 -0.086 0.000 2.433 102 L HA 0.039 4.379 4.340 0.000 0.000 0.275 102 L C 0.133 176.976 176.870 -0.045 0.000 1.128 102 L CA -0.251 54.418 54.840 -0.284 0.000 0.875 102 L CB 0.203 42.129 42.059 -0.221 0.000 1.171 102 L HN -0.105 nan 8.230 nan 0.000 0.463 103 K N 2.466 122.913 120.400 0.079 0.000 2.258 103 K HA 0.103 4.423 4.320 0.000 0.000 0.264 103 K C -0.163 176.594 176.600 0.262 0.000 1.007 103 K CA -0.289 56.130 56.287 0.220 0.000 0.941 103 K CB 0.497 33.159 32.500 0.269 0.000 0.966 103 K HN 0.353 nan 8.250 nan 0.000 0.480 104 E N 0.254 120.546 120.200 0.153 0.000 2.373 104 E HA 0.301 4.651 4.350 0.000 0.000 0.267 104 E C 1.184 177.844 176.600 0.099 0.000 1.032 104 E CA 0.484 56.953 56.400 0.115 0.000 0.889 104 E CB 0.249 29.993 29.700 0.073 0.000 0.984 104 E HN 0.645 nan 8.360 nan 0.000 0.425 105 G N 1.922 110.769 108.800 0.078 0.000 2.480 105 G HA2 -0.415 3.545 3.960 0.000 0.000 0.246 105 G HA3 -0.415 3.545 3.960 0.000 0.000 0.246 105 G C 0.273 175.179 174.900 0.009 0.000 1.073 105 G CA 0.541 45.666 45.100 0.042 0.000 0.643 105 G HN 0.551 nan 8.290 nan 0.000 0.525 106 E N 1.151 121.352 120.200 0.002 0.000 2.373 106 E HA 0.414 4.764 4.350 0.000 0.000 0.263 106 E C -0.656 175.708 176.600 -0.393 0.000 1.073 106 E CA -0.465 55.830 56.400 -0.176 0.000 0.894 106 E CB 0.533 30.115 29.700 -0.196 0.000 1.008 106 E HN 0.226 nan 8.360 nan 0.000 0.420 107 D N 1.085 121.198 120.400 -0.479 0.000 2.210 107 D HA 0.220 4.860 4.640 0.000 0.000 0.249 107 D C -1.335 174.542 176.300 -0.704 0.000 1.078 107 D CA -0.040 53.717 54.000 -0.405 0.000 0.875 107 D CB 0.552 41.251 40.800 -0.168 0.000 1.175 107 D HN 0.237 nan 8.370 nan 0.000 0.440 108 Y N 0.207 120.568 120.300 0.100 0.000 2.391 108 Y HA 0.590 5.141 4.550 0.000 0.000 0.341 108 Y C 0.212 176.208 175.900 0.160 0.000 0.965 108 Y CA -1.052 57.122 58.100 0.123 0.000 1.067 108 Y CB 1.946 40.478 38.460 0.120 0.000 1.199 108 Y HN 0.311 nan 8.280 nan 0.000 0.450 109 A N 3.596 126.598 122.820 0.303 0.000 2.374 109 A HA 0.857 5.178 4.320 0.000 0.000 0.317 109 A C -1.286 176.505 177.584 0.344 0.000 1.094 109 A CA -0.682 51.509 52.037 0.255 0.000 0.765 109 A CB 0.533 19.634 19.000 0.168 0.000 1.268 109 A HN 0.643 nan 8.150 nan 0.000 0.438 110 F N 0.365 120.460 119.950 0.242 0.000 2.458 110 F HA 0.912 5.439 4.527 0.000 0.000 0.330 110 F C -0.602 175.393 175.800 0.325 0.000 1.082 110 F CA -1.563 56.503 58.000 0.111 0.000 0.995 110 F CB 0.817 39.814 39.000 -0.005 0.000 1.170 110 F HN 0.653 nan 8.300 nan 0.000 0.478 111 F N 0.089 120.240 119.950 0.336 0.000 2.877 111 F HA 0.581 5.108 4.527 0.000 0.000 0.319 111 F C -1.725 174.361 175.800 0.477 0.000 1.174 111 F CA -1.936 56.299 58.000 0.391 0.000 0.903 111 F CB 0.593 39.739 39.000 0.244 0.000 1.357 111 F HN 0.826 nan 8.300 nan 0.000 0.472 112 C N 1.877 121.611 119.300 0.723 0.000 2.295 112 C HA 0.634 5.094 4.460 0.000 0.000 0.331 112 C C 1.288 176.643 174.990 0.608 0.000 1.280 112 C CA 0.409 59.757 59.018 0.550 0.000 1.746 112 C CB 0.342 28.325 27.740 0.404 0.000 2.328 112 C HN 0.945 nan 8.230 nan 0.000 0.521 113 S N 4.084 120.050 115.700 0.444 0.000 2.575 113 S HA 0.114 4.584 4.470 0.000 0.000 0.215 113 S C 0.243 174.917 174.600 0.123 0.000 0.966 113 S CA -0.257 58.140 58.200 0.328 0.000 0.911 113 S CB -0.340 63.005 63.200 0.242 0.000 0.780 113 S HN 0.776 nan 8.310 nan 0.000 0.514 114 F N 4.542 124.464 119.950 -0.046 0.000 2.590 114 F HA 0.273 4.800 4.527 0.000 0.000 0.389 114 F C -2.406 173.044 175.800 -0.583 0.000 1.049 114 F CA -2.177 55.544 58.000 -0.464 0.000 1.199 114 F CB -0.159 38.588 39.000 -0.421 0.000 1.058 114 F HN 0.023 nan 8.300 nan 0.000 0.556 115 P HA -0.063 nan 4.420 nan 0.000 0.247 115 P C 0.537 177.812 177.300 -0.041 0.000 1.103 115 P CA 2.077 64.925 63.100 -0.420 0.000 0.797 115 P CB -0.330 30.999 31.700 -0.618 0.000 0.710 116 G N 2.313 111.211 108.800 0.162 0.000 2.199 116 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 116 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 116 G C 0.995 176.046 174.900 0.251 0.000 0.982 116 G CA 0.344 45.562 45.100 0.197 0.000 0.632 116 G HN 0.659 nan 8.290 nan 0.000 0.529 117 H N -0.738 118.442 119.070 0.184 0.000 2.482 117 H HA -0.003 4.553 4.556 0.000 0.000 0.286 117 H C 2.472 177.844 175.328 0.074 0.000 1.017 117 H CA 0.661 56.771 56.048 0.103 0.000 1.322 117 H CB -0.078 29.783 29.762 0.165 0.000 1.426 117 H HN 0.761 nan 8.280 nan 0.000 0.546 118 W N 2.464 123.848 121.300 0.140 0.000 2.387 118 W HA -0.168 4.492 4.660 0.000 0.000 0.272 118 W C 1.817 178.313 176.519 -0.038 0.000 1.224 118 W CA 1.048 58.421 57.345 0.047 0.000 1.210 118 W CB -1.101 28.300 29.460 -0.098 0.000 1.125 118 W HN 0.129 nan 8.180 nan 0.000 0.572 119 S N 0.901 116.222 115.700 -0.631 0.000 2.382 119 S HA -0.170 4.301 4.470 0.000 0.000 0.228 119 S C 1.908 176.336 174.600 -0.287 0.000 1.027 119 S CA 1.567 59.389 58.200 -0.629 0.000 0.991 119 S CB -0.739 62.093 63.200 -0.613 0.000 0.823 119 S HN 0.377 nan 8.310 nan 0.000 0.469 120 I N -0.169 120.284 120.570 -0.194 0.000 3.718 120 I HA 0.257 4.428 4.170 0.000 0.000 0.297 120 I C 0.879 176.934 176.117 -0.103 0.000 1.220 120 I CA 0.321 61.536 61.300 -0.140 0.000 1.381 120 I CB 0.125 38.033 38.000 -0.154 0.000 1.238 120 I HN 0.206 nan 8.210 nan 0.000 0.448 121 M N 2.770 122.297 119.600 -0.121 0.000 3.742 121 M HA 0.109 4.590 4.480 0.000 0.000 0.197 121 M C -0.108 176.283 176.300 0.151 0.000 1.417 121 M CA 0.420 55.606 55.300 -0.190 0.000 1.653 121 M CB -0.319 31.927 32.600 -0.591 0.000 1.079 121 M HN -0.052 nan 8.290 nan 0.000 0.558 122 K N 1.012 121.479 120.400 0.110 0.000 2.378 122 K HA 0.786 5.106 4.320 0.000 0.000 0.252 122 K C -0.911 175.556 176.600 -0.221 0.000 0.931 122 K CA -0.179 56.139 56.287 0.052 0.000 0.794 122 K CB 2.260 34.788 32.500 0.046 0.000 1.181 122 K HN 0.441 nan 8.250 nan 0.000 0.425 123 G N 0.701 109.033 108.800 -0.779 0.000 2.866 123 G HA2 0.514 4.475 3.960 0.000 0.000 0.289 123 G HA3 0.514 4.475 3.960 0.000 0.000 0.289 123 G C -1.446 173.049 174.900 -0.676 0.000 1.396 123 G CA -0.386 44.075 45.100 -1.064 0.000 0.848 123 G HN 0.403 nan 8.290 nan 0.000 0.515 124 T N 0.705 115.228 114.554 -0.052 0.000 2.812 124 T HA 0.490 4.840 4.350 0.000 0.000 0.282 124 T C -0.656 174.330 174.700 0.477 0.000 0.990 124 T CA -0.142 62.086 62.100 0.213 0.000 0.960 124 T CB 1.330 70.281 68.868 0.139 0.000 0.948 124 T HN 0.494 nan 8.240 nan 0.000 0.438 125 I N 4.259 125.128 120.570 0.497 0.000 2.339 125 I HA 0.489 4.659 4.170 0.000 0.000 0.290 125 I C -0.107 176.197 176.117 0.311 0.000 0.994 125 I CA -0.496 61.047 61.300 0.405 0.000 1.191 125 I CB 0.660 38.901 38.000 0.402 0.000 1.343 125 I HN 0.751 nan 8.210 nan 0.000 0.458 126 E N 6.710 127.045 120.200 0.225 0.000 2.339 126 E HA 0.523 4.873 4.350 0.000 0.000 0.262 126 E C -1.595 175.073 176.600 0.113 0.000 0.934 126 E CA -1.036 55.473 56.400 0.182 0.000 0.802 126 E CB 2.323 32.107 29.700 0.140 0.000 1.275 126 E HN 0.436 nan 8.360 nan 0.000 0.427 127 L N 0.843 122.123 121.223 0.096 0.000 2.344 127 L HA 0.543 4.883 4.340 0.000 0.000 0.272 127 L C 1.190 178.067 176.870 0.011 0.000 1.035 127 L CA 0.941 55.802 54.840 0.035 0.000 0.807 127 L CB 1.054 43.144 42.059 0.051 0.000 1.237 127 L HN 0.904 nan 8.230 nan 0.000 0.442 128 G N 2.779 111.562 108.800 -0.027 0.000 3.023 128 G HA2 -0.379 3.581 3.960 0.000 0.000 0.311 128 G HA3 -0.379 3.581 3.960 0.000 0.000 0.311 128 G C 0.481 175.376 174.900 -0.008 0.000 1.098 128 G CA 1.095 46.178 45.100 -0.027 0.000 1.027 128 G HN 1.268 nan 8.290 nan 0.000 0.991 129 S N 0.000 115.703 115.700 0.005 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.011 0.000 1.107 129 S CB 0.000 63.203 63.200 0.004 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517