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 2wra_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSSNRAGEFS IPPNTDFRAI FFANAAEQQH IKLFIGDSQE PAAYHKLTTR DATA SEQUENCE DGPREATLNS GNGKIRFEVS VNGKPSATDA RLAPINGKKX XGSPFTVNFG DATA SEQUENCE IVVSEDGHDS DYNDGIVVLQ WPIG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.789 174.700 0.148 0.000 1.109 5 T CA 0.000 62.207 62.100 0.178 0.000 1.349 5 T CB 0.000 69.049 68.868 0.301 0.000 0.612 6 S N 0.506 116.300 115.700 0.155 0.000 2.607 6 S HA 0.963 5.428 4.470 -0.007 0.000 0.273 6 S C -0.666 174.008 174.600 0.122 0.000 1.148 6 S CA -0.419 57.851 58.200 0.116 0.000 0.833 6 S CB 1.696 64.929 63.200 0.056 0.000 1.130 6 S HN 2.083 nan 8.310 nan 0.000 0.470 7 S N 0.256 115.969 115.700 0.022 0.000 2.618 7 S HA 0.863 5.329 4.470 -0.007 0.000 0.277 7 S C -1.350 173.164 174.600 -0.145 0.000 1.138 7 S CA -0.837 57.250 58.200 -0.189 0.000 0.844 7 S CB 1.394 64.443 63.200 -0.252 0.000 1.127 7 S HN 1.247 nan 8.310 nan 0.000 0.474 8 N N -0.105 118.477 118.700 -0.196 0.000 2.571 8 N HA 0.457 5.193 4.740 -0.007 0.000 0.273 8 N C 0.022 175.507 175.510 -0.042 0.000 1.340 8 N CA -1.214 51.779 53.050 -0.095 0.000 0.789 8 N CB 0.691 39.129 38.487 -0.081 0.000 1.514 8 N HN 0.590 nan 8.380 nan 0.000 0.499 9 R N -0.619 119.879 120.500 -0.004 0.000 2.189 9 R HA 0.080 4.416 4.340 -0.007 0.000 0.223 9 R C 1.173 177.539 176.300 0.110 0.000 1.092 9 R CA 1.386 57.514 56.100 0.047 0.000 0.989 9 R CB -0.311 30.004 30.300 0.025 0.000 0.876 9 R HN 0.692 nan 8.270 nan 0.000 0.457 10 A N -0.088 122.756 122.820 0.040 0.000 1.972 10 A HA 0.195 4.511 4.320 -0.007 0.000 0.219 10 A C 1.800 179.283 177.584 -0.168 0.000 1.467 10 A CA 1.065 53.100 52.037 -0.004 0.000 0.631 10 A CB -0.433 18.525 19.000 -0.071 0.000 1.143 10 A HN 0.355 nan 8.150 nan 0.000 0.502 11 G N -1.082 107.435 108.800 -0.472 0.000 3.443 11 G HA2 0.475 4.430 3.960 -0.007 0.000 0.252 11 G HA3 0.475 4.430 3.960 -0.007 0.000 0.252 11 G C -0.358 173.833 174.900 -1.182 0.000 1.015 11 G CA 0.239 44.742 45.100 -0.995 0.000 0.891 11 G HN 0.525 nan 8.290 nan 0.000 0.510 12 E N -0.211 119.587 120.200 -0.670 0.000 2.354 12 E HA 0.498 4.844 4.350 -0.007 0.000 0.283 12 E C -1.835 174.681 176.600 -0.141 0.000 0.938 12 E CA -0.753 55.506 56.400 -0.234 0.000 0.777 12 E CB 1.885 31.470 29.700 -0.192 0.000 1.222 12 E HN 0.035 nan 8.360 nan 0.000 0.423 13 F N 0.792 120.829 119.950 0.146 0.000 2.492 13 F HA 0.530 5.052 4.527 -0.008 0.000 0.327 13 F C 0.414 176.205 175.800 -0.015 0.000 1.079 13 F CA -0.875 57.174 58.000 0.082 0.000 0.967 13 F CB 2.299 41.330 39.000 0.052 0.000 1.169 13 F HN 0.294 nan 8.300 nan 0.000 0.472 14 S N 4.072 119.862 115.700 0.150 0.000 2.530 14 S HA 0.758 5.223 4.470 -0.007 0.000 0.322 14 S C -0.719 173.887 174.600 0.011 0.000 1.085 14 S CA -0.507 57.720 58.200 0.045 0.000 1.096 14 S CB 0.028 63.247 63.200 0.032 0.000 0.988 14 S HN 0.567 nan 8.310 nan 0.000 0.466 15 I N 1.757 122.246 120.570 -0.135 0.000 3.206 15 I HA 0.777 4.943 4.170 -0.007 0.000 0.313 15 I C -2.915 173.082 176.117 -0.200 0.000 1.103 15 I CA -3.248 57.902 61.300 -0.250 0.000 0.985 15 I CB 1.631 39.149 38.000 -0.803 0.000 1.240 15 I HN 0.284 nan 8.210 nan 0.000 0.464 16 P HA 0.259 nan 4.420 nan 0.000 0.268 16 P C -2.514 174.725 177.300 -0.101 0.000 1.204 16 P CA -0.561 62.495 63.100 -0.073 0.000 0.768 16 P CB -0.164 31.535 31.700 -0.002 0.000 0.842 17 P HA 0.001 nan 4.420 nan 0.000 0.268 17 P C -0.275 177.013 177.300 -0.020 0.000 1.208 17 P CA 0.257 63.336 63.100 -0.035 0.000 0.777 17 P CB -0.036 31.656 31.700 -0.013 0.000 0.875 18 N N -2.399 116.298 118.700 -0.005 0.000 2.735 18 N HA -0.143 4.593 4.740 -0.007 0.000 0.248 18 N C -0.890 174.632 175.510 0.019 0.000 1.083 18 N CA 0.783 53.842 53.050 0.014 0.000 0.703 18 N CB -1.917 36.578 38.487 0.014 0.000 1.005 18 N HN 0.351 nan 8.380 nan 0.000 0.550 19 T N 0.218 114.780 114.554 0.013 0.000 2.797 19 T HA 0.246 4.592 4.350 -0.007 0.000 0.279 19 T C -0.292 174.471 174.700 0.104 0.000 0.991 19 T CA -0.701 61.415 62.100 0.026 0.000 0.979 19 T CB 1.300 70.131 68.868 -0.060 0.000 0.943 19 T HN -0.008 nan 8.240 nan 0.000 0.444 20 D N 3.010 123.471 120.400 0.102 0.000 2.389 20 D HA 0.444 5.079 4.640 -0.007 0.000 0.247 20 D C -0.145 176.278 176.300 0.205 0.000 1.128 20 D CA 0.197 54.254 54.000 0.096 0.000 0.884 20 D CB 0.449 41.272 40.800 0.039 0.000 1.194 20 D HN 0.511 nan 8.370 nan 0.000 0.441 21 F N -0.918 119.030 119.950 -0.004 0.000 2.645 21 F HA 0.625 5.148 4.527 -0.006 0.000 0.310 21 F C -0.681 175.145 175.800 0.044 0.000 1.102 21 F CA -1.369 56.654 58.000 0.039 0.000 0.952 21 F CB 1.195 40.171 39.000 -0.040 0.000 1.326 21 F HN -0.155 nan 8.300 nan 0.000 0.456 22 R N 1.686 122.286 120.500 0.166 0.000 2.540 22 R HA 0.817 5.153 4.340 -0.007 0.000 0.287 22 R C -1.042 175.367 176.300 0.183 0.000 0.980 22 R CA -1.042 55.100 56.100 0.070 0.000 0.966 22 R CB 1.516 31.869 30.300 0.089 0.000 1.106 22 R HN 0.975 nan 8.270 nan 0.000 0.480 23 A N 3.663 126.552 122.820 0.115 0.000 2.353 23 A HA 0.578 4.894 4.320 -0.007 0.000 0.299 23 A C -0.634 177.011 177.584 0.101 0.000 1.089 23 A CA -0.728 51.363 52.037 0.091 0.000 0.736 23 A CB 0.893 19.943 19.000 0.084 0.000 1.195 23 A HN 0.494 nan 8.150 nan 0.000 0.447 24 I N 2.565 123.159 120.570 0.040 0.000 2.339 24 I HA 0.401 4.567 4.170 -0.007 0.000 0.290 24 I C -0.999 175.192 176.117 0.123 0.000 0.994 24 I CA -0.254 61.142 61.300 0.160 0.000 1.191 24 I CB 0.557 38.660 38.000 0.171 0.000 1.343 24 I HN 0.529 nan 8.210 nan 0.000 0.458 25 F N 7.218 127.253 119.950 0.140 0.000 2.469 25 F HA 0.665 5.189 4.527 -0.005 0.000 0.332 25 F C 0.099 176.049 175.800 0.250 0.000 1.103 25 F CA -0.732 57.343 58.000 0.125 0.000 0.979 25 F CB 1.634 40.653 39.000 0.031 0.000 1.137 25 F HN 0.420 nan 8.300 nan 0.000 0.463 26 F N 0.549 120.592 119.950 0.155 0.000 2.741 26 F HA 0.915 5.438 4.527 -0.008 0.000 0.313 26 F C -1.560 174.293 175.800 0.088 0.000 1.153 26 F CA -1.520 56.537 58.000 0.095 0.000 0.931 26 F CB 1.164 40.196 39.000 0.054 0.000 1.335 26 F HN 0.556 nan 8.300 nan 0.000 0.460 27 A N 1.273 124.199 122.820 0.177 0.000 2.435 27 A HA 0.709 5.025 4.320 -0.007 0.000 0.304 27 A C -1.599 176.053 177.584 0.113 0.000 1.064 27 A CA -0.910 51.164 52.037 0.062 0.000 0.727 27 A CB 1.375 20.419 19.000 0.073 0.000 1.284 27 A HN 0.757 nan 8.150 nan 0.000 0.415 28 N N 0.956 119.686 118.700 0.051 0.000 2.904 28 N HA 0.544 5.280 4.740 -0.007 0.000 0.257 28 N C -0.889 174.632 175.510 0.019 0.000 1.363 28 N CA 0.231 53.317 53.050 0.060 0.000 0.856 28 N CB 1.462 39.990 38.487 0.068 0.000 1.166 28 N HN 0.943 nan 8.380 nan 0.000 0.499 29 A N -0.463 122.363 122.820 0.011 0.000 2.594 29 A HA 0.714 5.030 4.320 -0.007 0.000 0.296 29 A C 0.082 177.651 177.584 -0.026 0.000 1.061 29 A CA -0.395 51.627 52.037 -0.025 0.000 0.689 29 A CB 0.731 19.711 19.000 -0.033 0.000 1.280 29 A HN 0.274 nan 8.150 nan 0.000 0.406 30 A N 0.532 123.314 122.820 -0.064 0.000 1.943 30 A HA 0.301 4.617 4.320 -0.007 0.000 0.213 30 A C 0.694 178.245 177.584 -0.054 0.000 1.181 30 A CA 0.940 52.945 52.037 -0.053 0.000 0.653 30 A CB -0.238 18.724 19.000 -0.063 0.000 0.833 30 A HN 0.792 nan 8.150 nan 0.000 0.451 31 E N 0.418 120.559 120.200 -0.099 0.000 2.343 31 E HA 0.227 4.573 4.350 -0.007 0.000 0.269 31 E C -0.310 176.291 176.600 0.002 0.000 1.047 31 E CA -0.414 55.949 56.400 -0.062 0.000 0.874 31 E CB 0.623 30.252 29.700 -0.119 0.000 1.033 31 E HN 0.436 nan 8.360 nan 0.000 0.409 32 Q N 2.695 122.525 119.800 0.051 0.000 2.286 32 Q HA -0.044 4.291 4.340 -0.007 0.000 0.267 32 Q C -0.709 175.404 176.000 0.188 0.000 1.028 32 Q CA -0.227 55.646 55.803 0.116 0.000 0.901 32 Q CB 0.491 29.316 28.738 0.146 0.000 1.183 32 Q HN 0.310 nan 8.270 nan 0.000 0.392 33 Q N 3.451 123.359 119.800 0.179 0.000 2.288 33 Q HA 0.136 4.472 4.340 -0.007 0.000 0.258 33 Q C -0.788 175.431 176.000 0.365 0.000 0.957 33 Q CA 0.155 56.085 55.803 0.211 0.000 0.919 33 Q CB 0.852 29.674 28.738 0.141 0.000 1.185 33 Q HN 0.634 nan 8.270 nan 0.000 0.408 34 H N 3.272 122.445 119.070 0.173 0.000 2.690 34 H HA 0.376 4.928 4.556 -0.007 0.000 0.289 34 H C -0.209 175.281 175.328 0.269 0.000 1.089 34 H CA -0.349 55.874 56.048 0.291 0.000 1.299 34 H CB 0.610 30.535 29.762 0.273 0.000 1.405 34 H HN 0.399 nan 8.280 nan 0.000 0.463 35 I N 4.610 125.441 120.570 0.436 0.000 2.382 35 I HA 0.230 4.396 4.170 -0.007 0.000 0.285 35 I C -0.348 176.014 176.117 0.408 0.000 1.007 35 I CA -0.488 61.057 61.300 0.408 0.000 1.142 35 I CB 1.182 39.479 38.000 0.494 0.000 1.289 35 I HN 0.334 nan 8.210 nan 0.000 0.453 36 K N 7.052 127.601 120.400 0.248 0.000 2.270 36 K HA 0.683 4.999 4.320 -0.007 0.000 0.255 36 K C -1.147 175.471 176.600 0.030 0.000 0.936 36 K CA -0.686 55.596 56.287 -0.009 0.000 0.809 36 K CB 2.699 35.022 32.500 -0.294 0.000 1.131 36 K HN 0.468 nan 8.250 nan 0.000 0.427 37 L N 4.075 125.262 121.223 -0.059 0.000 2.313 37 L HA 0.525 4.861 4.340 -0.007 0.000 0.283 37 L C -1.035 175.689 176.870 -0.243 0.000 1.013 37 L CA -0.799 54.072 54.840 0.052 0.000 0.816 37 L CB 0.733 42.950 42.059 0.264 0.000 1.236 37 L HN 0.497 nan 8.230 nan 0.000 0.419 38 F N 3.448 123.500 119.950 0.171 0.000 2.522 38 F HA 0.593 5.115 4.527 -0.008 0.000 0.324 38 F C 0.117 175.988 175.800 0.120 0.000 1.077 38 F CA -0.613 57.453 58.000 0.111 0.000 0.944 38 F CB 1.851 40.886 39.000 0.058 0.000 1.175 38 F HN 0.159 nan 8.300 nan 0.000 0.468 39 I N 1.893 122.623 120.570 0.268 0.000 2.466 39 I HA 0.607 4.773 4.170 -0.007 0.000 0.289 39 I C 0.451 176.652 176.117 0.140 0.000 1.026 39 I CA -0.423 60.990 61.300 0.188 0.000 1.078 39 I CB 1.316 39.421 38.000 0.175 0.000 1.249 39 I HN 0.841 nan 8.210 nan 0.000 0.429 40 G N 5.366 114.225 108.800 0.098 0.000 2.552 40 G HA2 -0.256 3.699 3.960 -0.007 0.000 0.265 40 G HA3 -0.256 3.699 3.960 -0.007 0.000 0.265 40 G C 0.303 175.233 174.900 0.051 0.000 1.234 40 G CA 0.286 45.423 45.100 0.060 0.000 0.944 40 G HN 0.617 nan 8.290 nan 0.000 0.568 41 D N 0.359 120.778 120.400 0.031 0.000 2.277 41 D HA 0.121 4.756 4.640 -0.007 0.000 0.208 41 D C 1.725 178.031 176.300 0.009 0.000 0.962 41 D CA 1.216 55.220 54.000 0.007 0.000 0.865 41 D CB -0.079 40.722 40.800 0.001 0.000 0.939 41 D HN 0.479 nan 8.370 nan 0.000 0.510 42 S N 0.430 116.161 115.700 0.051 0.000 2.549 42 S HA -0.012 4.453 4.470 -0.007 0.000 0.283 42 S C 0.676 175.341 174.600 0.108 0.000 1.320 42 S CA -0.226 58.017 58.200 0.071 0.000 1.058 42 S CB 1.339 64.597 63.200 0.097 0.000 0.882 42 S HN -0.126 nan 8.310 nan 0.000 0.498 43 Q N 2.604 122.442 119.800 0.063 0.000 2.201 43 Q HA 0.241 4.577 4.340 -0.007 0.000 0.217 43 Q C -0.602 175.565 176.000 0.279 0.000 0.860 43 Q CA 0.207 56.047 55.803 0.062 0.000 0.984 43 Q CB 0.264 28.937 28.738 -0.109 0.000 1.095 43 Q HN 0.731 nan 8.270 nan 0.000 0.477 44 E N 1.647 121.994 120.200 0.245 0.000 2.089 44 E HA 0.216 4.562 4.350 -0.007 0.000 0.284 44 E C -2.298 174.405 176.600 0.171 0.000 1.023 44 E CA -2.117 54.392 56.400 0.182 0.000 0.819 44 E CB 0.748 30.507 29.700 0.098 0.000 1.076 44 E HN 0.178 nan 8.360 nan 0.000 0.396 45 P HA -0.092 nan 4.420 nan 0.000 0.264 45 P C 0.082 177.297 177.300 -0.141 0.000 1.183 45 P CA 0.219 63.100 63.100 -0.364 0.000 0.763 45 P CB 0.894 32.324 31.700 -0.449 0.000 0.807 46 A N 2.920 125.668 122.820 -0.120 0.000 1.968 46 A HA 0.306 4.622 4.320 -0.007 0.000 0.217 46 A C 0.982 178.543 177.584 -0.038 0.000 1.169 46 A CA 1.697 53.717 52.037 -0.028 0.000 0.638 46 A CB -0.483 18.541 19.000 0.040 0.000 0.812 46 A HN 0.651 nan 8.150 nan 0.000 0.446 47 A N -1.900 120.888 122.820 -0.053 0.000 2.517 47 A HA 0.577 4.892 4.320 -0.007 0.000 0.297 47 A C -1.614 175.915 177.584 -0.092 0.000 1.050 47 A CA -0.332 51.666 52.037 -0.065 0.000 0.694 47 A CB 1.024 20.090 19.000 0.110 0.000 1.277 47 A HN 0.776 nan 8.150 nan 0.000 0.400 48 Y N 3.423 123.437 120.300 -0.477 0.000 2.332 48 Y HA 0.581 5.126 4.550 -0.007 0.000 0.325 48 Y C -1.345 174.095 175.900 -0.766 0.000 1.054 48 Y CA -1.268 56.573 58.100 -0.432 0.000 1.119 48 Y CB 1.056 39.337 38.460 -0.299 0.000 1.168 48 Y HN 0.779 nan 8.280 nan 0.000 0.439 49 H N 4.624 123.576 119.070 -0.197 0.000 2.690 49 H HA 0.513 5.065 4.556 -0.007 0.000 0.368 49 H C -0.982 174.216 175.328 -0.218 0.000 1.150 49 H CA -0.976 54.855 56.048 -0.363 0.000 1.174 49 H CB 2.482 31.959 29.762 -0.475 0.000 1.684 49 H HN 0.511 nan 8.280 nan 0.000 0.538 50 K N 3.105 123.406 120.400 -0.165 0.000 2.521 50 K HA 0.485 4.800 4.320 -0.007 0.000 0.248 50 K C -0.888 175.706 176.600 -0.010 0.000 0.978 50 K CA -0.231 55.975 56.287 -0.136 0.000 0.947 50 K CB 1.348 33.630 32.500 -0.363 0.000 1.165 50 K HN 0.265 nan 8.250 nan 0.000 0.445 51 L N 1.669 122.936 121.223 0.073 0.000 2.401 51 L HA 0.547 4.883 4.340 -0.007 0.000 0.266 51 L C 0.178 177.093 176.870 0.076 0.000 0.991 51 L CA -0.863 54.020 54.840 0.071 0.000 0.818 51 L CB 2.361 44.480 42.059 0.100 0.000 1.321 51 L HN 0.633 nan 8.230 nan 0.000 0.413 52 T N -3.453 111.135 114.554 0.056 0.000 2.905 52 T HA 0.279 4.625 4.350 -0.007 0.000 0.283 52 T C 0.915 175.649 174.700 0.057 0.000 1.031 52 T CA -0.360 61.768 62.100 0.048 0.000 1.002 52 T CB 1.574 70.460 68.868 0.030 0.000 1.200 52 T HN 0.504 nan 8.240 nan 0.000 0.560 53 T N 0.997 115.581 114.554 0.051 0.000 2.699 53 T HA -0.168 4.178 4.350 -0.007 0.000 0.268 53 T C 1.997 176.727 174.700 0.050 0.000 1.036 53 T CA 2.088 64.226 62.100 0.062 0.000 1.147 53 T CB -0.464 68.433 68.868 0.048 0.000 0.862 53 T HN 0.790 nan 8.240 nan 0.000 0.446 54 R N 1.161 121.681 120.500 0.033 0.000 2.280 54 R HA 0.006 4.342 4.340 -0.007 0.000 0.207 54 R C 1.257 177.569 176.300 0.020 0.000 1.043 54 R CA 1.314 57.427 56.100 0.023 0.000 1.006 54 R CB -0.211 30.098 30.300 0.015 0.000 0.885 54 R HN 0.250 nan 8.270 nan 0.000 0.467 55 D N 0.845 121.261 120.400 0.028 0.000 2.347 55 D HA 0.079 4.715 4.640 -0.007 0.000 0.215 55 D C 1.102 177.415 176.300 0.020 0.000 0.976 55 D CA 1.229 55.241 54.000 0.019 0.000 0.884 55 D CB 0.322 41.135 40.800 0.022 0.000 0.915 55 D HN 0.479 nan 8.370 nan 0.000 0.526 56 G N 1.692 110.514 108.800 0.037 0.000 2.601 56 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.252 56 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.252 56 G C -2.485 172.448 174.900 0.054 0.000 1.294 56 G CA -0.365 44.753 45.100 0.031 0.000 0.912 56 G HN 0.133 nan 8.290 nan 0.000 0.574 57 P HA 0.643 nan 4.420 nan 0.000 0.287 57 P C -0.875 176.421 177.300 -0.007 0.000 1.279 57 P CA -0.578 62.555 63.100 0.055 0.000 0.867 57 P CB 1.563 33.260 31.700 -0.005 0.000 1.127 58 R N 0.672 121.163 120.500 -0.015 0.000 2.744 58 R HA 0.494 4.830 4.340 -0.007 0.000 0.279 58 R C -0.507 175.789 176.300 -0.005 0.000 0.977 58 R CA -0.707 55.276 56.100 -0.195 0.000 0.906 58 R CB 2.164 31.987 30.300 -0.794 0.000 1.197 58 R HN 0.594 nan 8.270 nan 0.000 0.463 59 E N 1.025 121.218 120.200 -0.012 0.000 2.199 59 E HA 0.613 4.959 4.350 -0.007 0.000 0.265 59 E C -1.411 175.248 176.600 0.099 0.000 0.882 59 E CA -0.594 55.867 56.400 0.102 0.000 0.759 59 E CB 1.868 31.601 29.700 0.056 0.000 1.148 59 E HN 0.689 nan 8.360 nan 0.000 0.412 60 A N 3.157 126.097 122.820 0.201 0.000 2.325 60 A HA 0.647 4.962 4.320 -0.007 0.000 0.333 60 A C -0.594 176.993 177.584 0.004 0.000 1.155 60 A CA -0.539 51.576 52.037 0.129 0.000 0.814 60 A CB 1.750 20.895 19.000 0.242 0.000 1.206 60 A HN 0.566 nan 8.150 nan 0.000 0.482 61 T N 2.411 116.924 114.554 -0.069 0.000 2.792 61 T HA 0.640 4.985 4.350 -0.007 0.000 0.280 61 T C -0.490 174.060 174.700 -0.251 0.000 0.990 61 T CA -0.053 61.949 62.100 -0.163 0.000 0.960 61 T CB 0.407 69.221 68.868 -0.090 0.000 0.939 61 T HN 0.488 nan 8.240 nan 0.000 0.439 62 L N 2.526 123.450 121.223 -0.498 0.000 2.341 62 L HA 0.642 4.977 4.340 -0.007 0.000 0.254 62 L C -0.284 176.329 176.870 -0.428 0.000 1.040 62 L CA -1.156 53.370 54.840 -0.524 0.000 0.837 62 L CB 2.132 43.705 42.059 -0.810 0.000 1.425 62 L HN 0.471 nan 8.230 nan 0.000 0.414 63 N N -0.483 118.132 118.700 -0.142 0.000 2.321 63 N HA 0.157 4.893 4.740 -0.007 0.000 0.299 63 N C 0.459 176.095 175.510 0.210 0.000 1.048 63 N CA -0.089 52.989 53.050 0.046 0.000 0.836 63 N CB 2.154 40.655 38.487 0.022 0.000 1.269 63 N HN 0.702 nan 8.380 nan 0.000 0.486 64 S N 2.033 117.892 115.700 0.266 0.000 2.515 64 S HA 0.101 4.567 4.470 -0.007 0.000 0.231 64 S C 1.346 175.988 174.600 0.071 0.000 0.987 64 S CA 0.744 59.046 58.200 0.170 0.000 0.936 64 S CB -0.566 62.577 63.200 -0.096 0.000 0.766 64 S HN 1.006 nan 8.310 nan 0.000 0.528 65 G N 3.540 112.377 108.800 0.061 0.000 2.591 65 G HA2 -0.478 3.478 3.960 -0.007 0.000 0.298 65 G HA3 -0.478 3.478 3.960 -0.007 0.000 0.298 65 G C 0.501 175.412 174.900 0.018 0.000 1.195 65 G CA 0.456 45.581 45.100 0.041 0.000 0.989 65 G HN 0.844 nan 8.290 nan 0.000 0.551 66 N N 2.628 121.338 118.700 0.017 0.000 2.571 66 N HA 0.322 5.057 4.740 -0.007 0.000 0.189 66 N C 1.766 177.269 175.510 -0.011 0.000 1.154 66 N CA 1.962 55.015 53.050 0.005 0.000 0.907 66 N CB -0.068 38.424 38.487 0.009 0.000 0.977 66 N HN 2.427 nan 8.380 nan 0.000 0.449 67 G N -0.799 107.985 108.800 -0.027 0.000 2.213 67 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.226 67 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.226 67 G C -0.409 174.450 174.900 -0.067 0.000 0.992 67 G CA -0.073 44.984 45.100 -0.071 0.000 0.632 67 G HN 0.330 nan 8.290 nan 0.000 0.511 68 K N 1.256 121.645 120.400 -0.018 0.000 2.253 68 K HA 0.584 4.900 4.320 -0.007 0.000 0.277 68 K C -0.102 176.524 176.600 0.044 0.000 1.053 68 K CA -0.489 55.803 56.287 0.009 0.000 0.892 68 K CB 1.324 33.831 32.500 0.012 0.000 1.102 68 K HN 0.233 nan 8.250 nan 0.000 0.469 69 I N 3.527 124.140 120.570 0.072 0.000 2.362 69 I HA 0.375 4.541 4.170 -0.007 0.000 0.289 69 I C 0.330 176.595 176.117 0.247 0.000 0.994 69 I CA -0.760 60.633 61.300 0.154 0.000 1.158 69 I CB 1.061 39.097 38.000 0.061 0.000 1.315 69 I HN 0.299 nan 8.210 nan 0.000 0.451 70 R N 5.779 126.432 120.500 0.255 0.000 2.637 70 R HA 0.732 5.068 4.340 -0.007 0.000 0.291 70 R C -1.129 175.384 176.300 0.356 0.000 0.963 70 R CA -0.643 55.547 56.100 0.150 0.000 0.901 70 R CB 2.251 32.581 30.300 0.049 0.000 1.160 70 R HN 0.492 nan 8.270 nan 0.000 0.457 71 F N -1.042 119.077 119.950 0.282 0.000 2.532 71 F HA 0.595 5.117 4.527 -0.009 0.000 0.321 71 F C -0.533 175.421 175.800 0.256 0.000 1.089 71 F CA -1.035 57.131 58.000 0.278 0.000 0.926 71 F CB 1.620 40.758 39.000 0.229 0.000 1.168 71 F HN 0.271 nan 8.300 nan 0.000 0.459 72 E N 2.338 122.796 120.200 0.429 0.000 2.241 72 E HA 0.574 4.920 4.350 -0.007 0.000 0.263 72 E C -1.541 175.231 176.600 0.286 0.000 0.882 72 E CA -1.009 55.575 56.400 0.307 0.000 0.769 72 E CB 3.037 32.920 29.700 0.306 0.000 1.185 72 E HN 0.527 nan 8.360 nan 0.000 0.415 73 V N 2.330 122.389 119.914 0.242 0.000 2.495 73 V HA 0.579 4.695 4.120 -0.007 0.000 0.298 73 V C -0.233 175.945 176.094 0.141 0.000 1.031 73 V CA -0.538 61.885 62.300 0.204 0.000 0.871 73 V CB 1.505 33.437 31.823 0.181 0.000 0.988 73 V HN 0.803 nan 8.190 nan 0.000 0.432 74 S N 3.333 119.111 115.700 0.129 0.000 2.607 74 S HA 0.878 5.344 4.470 -0.007 0.000 0.273 74 S C -1.347 173.248 174.600 -0.008 0.000 1.148 74 S CA -0.787 57.442 58.200 0.048 0.000 0.833 74 S CB 2.195 65.409 63.200 0.023 0.000 1.130 74 S HN 0.447 nan 8.310 nan 0.000 0.470 75 V N 2.309 122.185 119.914 -0.063 0.000 2.577 75 V HA 0.567 4.683 4.120 -0.007 0.000 0.303 75 V C 0.139 176.157 176.094 -0.126 0.000 1.042 75 V CA -0.491 61.745 62.300 -0.106 0.000 0.872 75 V CB 1.093 32.903 31.823 -0.022 0.000 0.998 75 V HN 1.153 nan 8.190 nan 0.000 0.423 76 N N 3.628 122.203 118.700 -0.208 0.000 2.725 76 N HA -0.210 4.526 4.740 -0.007 0.000 0.249 76 N C 1.103 176.555 175.510 -0.097 0.000 1.103 76 N CA 1.943 54.920 53.050 -0.121 0.000 0.707 76 N CB -1.001 37.463 38.487 -0.039 0.000 1.043 76 N HN 1.774 nan 8.380 nan 0.000 0.553 77 G N -1.561 107.157 108.800 -0.137 0.000 2.184 77 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.264 77 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.264 77 G C -0.027 174.852 174.900 -0.036 0.000 0.975 77 G CA 0.812 45.873 45.100 -0.064 0.000 0.642 77 G HN 0.617 nan 8.290 nan 0.000 0.536 78 K N 1.444 121.823 120.400 -0.035 0.000 2.248 78 K HA 0.436 4.752 4.320 -0.007 0.000 0.281 78 K C -2.576 174.024 176.600 -0.001 0.000 1.054 78 K CA -1.870 54.409 56.287 -0.013 0.000 0.903 78 K CB 1.383 33.879 32.500 -0.007 0.000 1.077 78 K HN 0.027 nan 8.250 nan 0.000 0.474 79 P HA -0.003 nan 4.420 nan 0.000 0.268 79 P C -0.743 176.574 177.300 0.029 0.000 1.204 79 P CA 0.180 63.296 63.100 0.027 0.000 0.768 79 P CB 0.736 32.450 31.700 0.023 0.000 0.842 80 S N 1.664 117.390 115.700 0.043 0.000 2.592 80 S HA 0.462 4.927 4.470 -0.007 0.000 0.271 80 S C 0.327 174.957 174.600 0.050 0.000 1.326 80 S CA -0.525 57.693 58.200 0.029 0.000 1.024 80 S CB 0.569 63.786 63.200 0.028 0.000 0.921 80 S HN 0.549 nan 8.310 nan 0.000 0.527 81 A N 2.454 125.292 122.820 0.030 0.000 2.477 81 A HA 0.496 4.812 4.320 -0.007 0.000 0.246 81 A C 0.695 178.378 177.584 0.166 0.000 1.078 81 A CA -0.200 51.901 52.037 0.107 0.000 0.770 81 A CB -0.269 18.823 19.000 0.154 0.000 1.011 81 A HN 0.839 nan 8.150 nan 0.000 0.494 82 T N -0.625 114.064 114.554 0.225 0.000 2.916 82 T HA 0.728 5.074 4.350 -0.007 0.000 0.292 82 T C -1.086 173.757 174.700 0.239 0.000 1.055 82 T CA -0.698 61.553 62.100 0.252 0.000 1.009 82 T CB 2.074 71.127 68.868 0.309 0.000 1.118 82 T HN 0.594 nan 8.240 nan 0.000 0.497 83 D N -0.795 119.723 120.400 0.197 0.000 2.583 83 D HA 0.759 5.394 4.640 -0.007 0.000 0.248 83 D C -1.402 174.941 176.300 0.072 0.000 1.209 83 D CA -0.284 53.785 54.000 0.114 0.000 0.848 83 D CB 2.289 43.117 40.800 0.045 0.000 1.431 83 D HN 1.087 nan 8.370 nan 0.000 0.436 84 A N 0.855 123.700 122.820 0.042 0.000 2.612 84 A HA 0.880 5.196 4.320 -0.007 0.000 0.293 84 A C -1.274 176.334 177.584 0.040 0.000 1.075 84 A CA -0.706 51.341 52.037 0.017 0.000 0.680 84 A CB 1.645 20.599 19.000 -0.077 0.000 1.279 84 A HN 0.664 nan 8.150 nan 0.000 0.411 85 R N 0.094 120.669 120.500 0.124 0.000 2.752 85 R HA 0.806 5.142 4.340 -0.007 0.000 0.271 85 R C -1.879 174.589 176.300 0.280 0.000 1.026 85 R CA -0.912 55.271 56.100 0.139 0.000 0.901 85 R CB 0.825 31.176 30.300 0.086 0.000 1.243 85 R HN 0.504 nan 8.270 nan 0.000 0.463 86 L N 0.586 121.946 121.223 0.228 0.000 2.343 86 L HA 0.750 5.085 4.340 -0.007 0.000 0.275 86 L C -0.141 176.810 176.870 0.135 0.000 1.056 86 L CA -0.831 54.149 54.840 0.233 0.000 0.804 86 L CB 1.972 44.163 42.059 0.220 0.000 1.203 86 L HN 0.965 nan 8.230 nan 0.000 0.440 87 A N 2.936 125.830 122.820 0.123 0.000 3.409 87 A HA 0.468 4.784 4.320 -0.007 0.000 0.282 87 A C -2.566 175.079 177.584 0.101 0.000 1.064 87 A CA -0.923 51.160 52.037 0.076 0.000 0.889 87 A CB -0.165 18.855 19.000 0.034 0.000 1.251 87 A HN 0.371 nan 8.150 nan 0.000 0.538 88 P HA 0.389 nan 4.420 nan 0.000 0.274 88 P C -0.433 176.898 177.300 0.051 0.000 1.231 88 P CA 0.074 63.200 63.100 0.044 0.000 0.790 88 P CB 1.167 32.849 31.700 -0.029 0.000 0.951 89 I N 2.624 123.249 120.570 0.093 0.000 2.339 89 I HA 0.224 4.390 4.170 -0.007 0.000 0.290 89 I C 0.161 176.244 176.117 -0.058 0.000 0.994 89 I CA -0.413 60.914 61.300 0.045 0.000 1.191 89 I CB 0.649 38.737 38.000 0.145 0.000 1.343 89 I HN 0.228 nan 8.210 nan 0.000 0.458 90 N N 4.282 122.879 118.700 -0.171 0.000 2.443 90 N HA 0.640 5.376 4.740 -0.007 0.000 0.269 90 N C -0.188 175.022 175.510 -0.499 0.000 0.985 90 N CA -0.334 52.516 53.050 -0.333 0.000 0.921 90 N CB 2.007 40.377 38.487 -0.195 0.000 1.195 90 N HN 0.735 nan 8.380 nan 0.000 0.492 91 G N 0.965 109.120 108.800 -1.076 0.000 3.086 91 G HA2 0.560 4.515 3.960 -0.007 0.000 0.282 91 G HA3 0.560 4.515 3.960 -0.007 0.000 0.282 91 G C -1.246 173.189 174.900 -0.776 0.000 1.343 91 G CA -0.567 43.977 45.100 -0.927 0.000 0.895 91 G HN 0.298 nan 8.290 nan 0.000 0.557 92 K N 0.575 120.861 120.400 -0.189 0.000 2.345 92 K HA 0.363 4.678 4.320 -0.007 0.000 0.255 92 K C -0.344 176.450 176.600 0.323 0.000 0.934 92 K CA -0.633 55.689 56.287 0.060 0.000 0.801 92 K CB 2.762 35.275 32.500 0.023 0.000 1.137 92 K HN 0.374 nan 8.250 nan 0.000 0.424 97 S N 2.448 118.176 115.700 0.046 0.000 2.593 97 S HA 0.628 5.093 4.470 -0.007 0.000 0.269 97 S C -2.342 172.295 174.600 0.062 0.000 1.334 97 S CA -0.898 57.329 58.200 0.044 0.000 1.015 97 S CB 1.795 65.022 63.200 0.046 0.000 0.912 97 S HN 0.307 nan 8.310 nan 0.000 0.541 98 P HA 0.349 nan 4.420 nan 0.000 0.274 98 P C -0.887 176.460 177.300 0.078 0.000 1.231 98 P CA -0.369 62.721 63.100 -0.017 0.000 0.790 98 P CB 0.239 31.913 31.700 -0.043 0.000 0.951 99 F N -1.442 118.506 119.950 -0.003 0.000 2.603 99 F HA 0.794 5.318 4.527 -0.005 0.000 0.317 99 F C -1.070 174.722 175.800 -0.014 0.000 1.066 99 F CA -0.922 57.074 58.000 -0.007 0.000 0.941 99 F CB 1.339 40.336 39.000 -0.006 0.000 1.291 99 F HN 0.084 nan 8.300 nan 0.000 0.472 100 T N 2.066 116.730 114.554 0.184 0.000 2.881 100 T HA 0.611 4.957 4.350 -0.007 0.000 0.290 100 T C -1.318 173.454 174.700 0.119 0.000 1.000 100 T CA -0.644 61.495 62.100 0.065 0.000 0.978 100 T CB 1.758 70.614 68.868 -0.020 0.000 0.997 100 T HN 0.607 nan 8.240 nan 0.000 0.443 101 V N 4.289 124.262 119.914 0.099 0.000 2.409 101 V HA 0.456 4.572 4.120 -0.007 0.000 0.291 101 V C -0.116 175.813 176.094 -0.276 0.000 1.020 101 V CA -1.059 61.202 62.300 -0.066 0.000 0.848 101 V CB 1.490 33.369 31.823 0.093 0.000 0.990 101 V HN 0.779 nan 8.190 nan 0.000 0.430 102 N N 3.664 121.912 118.700 -0.753 0.000 2.473 102 N HA 0.650 5.385 4.740 -0.007 0.000 0.291 102 N C -1.222 173.477 175.510 -1.351 0.000 1.083 102 N CA -0.122 52.272 53.050 -1.094 0.000 0.951 102 N CB 2.070 39.305 38.487 -2.087 0.000 1.164 102 N HN 0.463 nan 8.380 nan 0.000 0.480 103 F N -0.511 119.086 119.950 -0.589 0.000 2.565 103 F HA 0.543 5.066 4.527 -0.007 0.000 0.313 103 F C 0.756 176.472 175.800 -0.140 0.000 1.091 103 F CA -0.824 57.002 58.000 -0.290 0.000 0.915 103 F CB 2.284 41.202 39.000 -0.136 0.000 1.208 103 F HN 0.346 nan 8.300 nan 0.000 0.453 104 G N 2.200 111.070 108.800 0.117 0.000 2.524 104 G HA2 0.795 4.751 3.960 -0.007 0.000 0.310 104 G HA3 0.795 4.751 3.960 -0.007 0.000 0.310 104 G C -1.612 173.303 174.900 0.025 0.000 1.279 104 G CA -0.700 44.418 45.100 0.030 0.000 0.974 104 G HN 0.558 nan 8.290 nan 0.000 0.484 105 I N 1.070 121.736 120.570 0.159 0.000 2.533 105 I HA 0.457 4.623 4.170 -0.007 0.000 0.290 105 I C -0.779 175.387 176.117 0.081 0.000 1.056 105 I CA -1.186 60.165 61.300 0.085 0.000 1.057 105 I CB 2.350 40.398 38.000 0.080 0.000 1.240 105 I HN 0.341 nan 8.210 nan 0.000 0.423 106 V N 7.768 127.631 119.914 -0.084 0.000 2.604 106 V HA 0.797 4.913 4.120 -0.007 0.000 0.305 106 V C -0.716 175.295 176.094 -0.138 0.000 1.043 106 V CA -0.342 61.829 62.300 -0.215 0.000 0.888 106 V CB 2.108 33.532 31.823 -0.665 0.000 0.995 106 V HN 0.544 nan 8.190 nan 0.000 0.429 107 V N 3.423 123.306 119.914 -0.052 0.000 3.126 107 V HA 1.071 5.187 4.120 -0.007 0.000 0.314 107 V C -0.423 175.718 176.094 0.080 0.000 1.138 107 V CA -0.000 62.301 62.300 0.002 0.000 1.034 107 V CB 1.855 33.711 31.823 0.054 0.000 1.075 107 V HN 1.579 nan 8.190 nan 0.000 0.442 108 S N 0.255 115.997 115.700 0.071 0.000 2.567 108 S HA 0.753 5.219 4.470 -0.007 0.000 0.270 108 S C -1.310 173.206 174.600 -0.140 0.000 1.152 108 S CA -0.575 57.648 58.200 0.038 0.000 0.835 108 S CB 1.947 65.172 63.200 0.041 0.000 1.115 108 S HN 1.427 nan 8.310 nan 0.000 0.459 109 E N 0.587 120.582 120.200 -0.341 0.000 2.224 109 E HA 0.476 4.822 4.350 -0.007 0.000 0.265 109 E C -0.510 175.951 176.600 -0.232 0.000 0.878 109 E CA -0.557 55.540 56.400 -0.506 0.000 0.759 109 E CB 1.486 30.422 29.700 -1.273 0.000 1.164 109 E HN 0.688 nan 8.360 nan 0.000 0.414 110 D N 3.200 123.528 120.400 -0.120 0.000 2.339 110 D HA 0.199 4.834 4.640 -0.007 0.000 0.217 110 D C 1.148 177.491 176.300 0.072 0.000 1.050 110 D CA 0.559 54.550 54.000 -0.014 0.000 0.856 110 D CB 0.418 41.216 40.800 -0.003 0.000 0.922 110 D HN 0.653 nan 8.370 nan 0.000 0.518 111 G N -0.217 108.601 108.800 0.030 0.000 2.211 111 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.201 111 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.201 111 G C 0.986 175.911 174.900 0.042 0.000 0.997 111 G CA 0.143 45.253 45.100 0.017 0.000 0.652 111 G HN 0.471 nan 8.290 nan 0.000 0.500 112 H N 1.138 120.182 119.070 -0.044 0.000 2.495 112 H HA 0.093 4.645 4.556 -0.008 0.000 0.287 112 H C 1.344 176.663 175.328 -0.015 0.000 1.033 112 H CA 1.639 57.674 56.048 -0.023 0.000 1.307 112 H CB 0.448 30.200 29.762 -0.017 0.000 1.401 112 H HN 0.741 nan 8.280 nan 0.000 0.555 113 D N -1.619 118.835 120.400 0.091 0.000 3.309 113 D HA 0.079 4.715 4.640 -0.007 0.000 0.335 113 D C -0.323 176.003 176.300 0.042 0.000 1.393 113 D CA -0.650 53.385 54.000 0.058 0.000 0.963 113 D CB 0.550 41.388 40.800 0.062 0.000 1.431 113 D HN -0.185 nan 8.370 nan 0.000 0.583 114 S N -0.550 115.195 115.700 0.076 0.000 2.668 114 S HA 0.194 4.660 4.470 -0.007 0.000 0.244 114 S C -0.143 174.595 174.600 0.230 0.000 1.140 114 S CA -0.277 58.017 58.200 0.156 0.000 1.134 114 S CB -0.087 63.227 63.200 0.190 0.000 0.954 114 S HN 0.506 nan 8.310 nan 0.000 0.490 115 D N 0.418 120.895 120.400 0.129 0.000 2.333 115 D HA -0.078 4.557 4.640 -0.007 0.000 0.208 115 D C 0.182 176.614 176.300 0.221 0.000 0.984 115 D CA 0.089 54.177 54.000 0.145 0.000 0.873 115 D CB -0.504 40.343 40.800 0.078 0.000 0.935 115 D HN 0.326 nan 8.370 nan 0.000 0.521 116 Y N 0.445 120.758 120.300 0.021 0.000 4.079 116 Y HA -0.276 4.275 4.550 0.001 0.000 0.223 116 Y C 0.531 176.431 175.900 -0.001 0.000 1.155 116 Y CA 0.815 58.923 58.100 0.014 0.000 1.805 116 Y CB -2.469 36.000 38.460 0.015 0.000 1.571 116 Y HN 0.383 nan 8.280 nan 0.000 0.654 117 N N -2.164 116.568 118.700 0.053 0.000 2.197 117 N HA 0.081 4.817 4.740 -0.007 0.000 0.228 117 N C 0.604 176.093 175.510 -0.035 0.000 1.212 117 N CA 0.479 53.540 53.050 0.018 0.000 0.883 117 N CB 0.267 38.783 38.487 0.047 0.000 1.107 117 N HN 0.210 nan 8.380 nan 0.000 0.519 118 D N 0.672 121.043 120.400 -0.049 0.000 2.103 118 D HA 0.048 4.684 4.640 -0.007 0.000 0.199 118 D C 0.605 176.875 176.300 -0.051 0.000 0.978 118 D CA 1.341 55.312 54.000 -0.048 0.000 0.829 118 D CB -0.117 40.647 40.800 -0.061 0.000 0.981 118 D HN 0.407 nan 8.370 nan 0.000 0.464 119 G N 0.181 108.945 108.800 -0.059 0.000 2.626 119 G HA2 0.601 4.556 3.960 -0.007 0.000 0.304 119 G HA3 0.601 4.556 3.960 -0.007 0.000 0.304 119 G C -0.795 174.021 174.900 -0.141 0.000 1.385 119 G CA -0.429 44.637 45.100 -0.057 0.000 0.957 119 G HN -0.006 nan 8.290 nan 0.000 0.504 120 I N 1.736 122.118 120.570 -0.313 0.000 2.545 120 I HA 0.503 4.668 4.170 -0.007 0.000 0.292 120 I C -0.638 175.234 176.117 -0.408 0.000 1.040 120 I CA -1.179 59.845 61.300 -0.460 0.000 1.068 120 I CB 2.620 40.091 38.000 -0.881 0.000 1.251 120 I HN 0.117 nan 8.210 nan 0.000 0.424 121 V N 6.007 125.739 119.914 -0.303 0.000 2.656 121 V HA 0.488 4.604 4.120 -0.007 0.000 0.307 121 V C -0.437 175.556 176.094 -0.168 0.000 1.051 121 V CA -0.743 61.369 62.300 -0.314 0.000 0.893 121 V CB 2.432 33.974 31.823 -0.467 0.000 0.999 121 V HN 0.394 nan 8.190 nan 0.000 0.426 122 V N 5.460 125.340 119.914 -0.057 0.000 2.448 122 V HA 0.504 4.620 4.120 -0.007 0.000 0.295 122 V C -0.243 175.874 176.094 0.038 0.000 1.025 122 V CA -0.470 61.860 62.300 0.050 0.000 0.859 122 V CB 1.662 33.598 31.823 0.190 0.000 0.988 122 V HN 0.633 nan 8.190 nan 0.000 0.431 123 L N 4.429 125.666 121.223 0.025 0.000 2.343 123 L HA 0.688 5.024 4.340 -0.007 0.000 0.275 123 L C -0.174 176.789 176.870 0.156 0.000 1.056 123 L CA -0.306 54.598 54.840 0.106 0.000 0.804 123 L CB 1.552 43.581 42.059 -0.050 0.000 1.203 123 L HN 0.571 nan 8.230 nan 0.000 0.440 124 Q N 3.040 122.960 119.800 0.201 0.000 2.309 124 Q HA 0.406 4.742 4.340 -0.007 0.000 0.273 124 Q C -2.082 174.036 176.000 0.197 0.000 1.040 124 Q CA -0.559 55.159 55.803 -0.142 0.000 0.834 124 Q CB 3.002 31.569 28.738 -0.285 0.000 1.345 124 Q HN 0.684 nan 8.270 nan 0.000 0.414 125 W N 2.374 123.514 121.300 -0.267 0.000 3.066 125 W HA 0.736 5.391 4.660 -0.008 0.000 0.330 125 W C -2.934 173.500 176.519 -0.142 0.000 1.253 125 W CA -1.715 55.559 57.345 -0.118 0.000 1.187 125 W CB 0.207 29.653 29.460 -0.024 0.000 1.434 125 W HN 0.339 nan 8.180 nan 0.000 0.572 126 P HA 0.157 nan 4.420 nan 0.000 0.274 126 P C 0.310 177.664 177.300 0.089 0.000 1.246 126 P CA -0.041 63.167 63.100 0.179 0.000 0.795 126 P CB 1.508 33.283 31.700 0.126 0.000 1.006 127 I N -3.263 117.367 120.570 0.101 0.000 3.974 127 I HA 0.392 4.558 4.170 -0.007 0.000 0.334 127 I C 0.822 176.960 176.117 0.034 0.000 1.437 127 I CA -0.552 60.782 61.300 0.057 0.000 1.113 127 I CB 0.025 38.063 38.000 0.064 0.000 1.063 127 I HN 0.151 nan 8.210 nan 0.000 0.400 128 G N 0.000 108.820 108.800 0.033 0.000 5.446 128 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 128 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 128 G CA 0.000 45.111 45.100 0.017 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925