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 1ljf_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 4.745 124.642 119.914 -0.028 0.000 2.357 2 V HA 0.450 4.569 4.120 -0.001 0.000 0.284 2 V C -0.419 175.682 176.094 0.011 0.000 1.018 2 V CA -0.596 61.750 62.300 0.077 0.000 0.841 2 V CB 0.549 32.418 31.823 0.077 0.000 0.991 2 V HN 0.555 nan 8.190 nan 0.000 0.437 3 F N 2.466 122.431 119.950 0.025 0.000 2.382 3 F HA 0.605 5.131 4.527 -0.001 0.000 0.331 3 F C 1.258 176.952 175.800 -0.176 0.000 1.121 3 F CA 0.343 58.286 58.000 -0.094 0.000 1.183 3 F CB 0.950 39.838 39.000 -0.187 0.000 1.207 3 F HN 0.547 nan 8.300 nan 0.000 0.555 4 G N 1.581 110.385 108.800 0.007 0.000 2.448 4 G HA2 0.252 4.212 3.960 -0.001 0.000 0.285 4 G HA3 0.252 4.212 3.960 -0.001 0.000 0.285 4 G C 0.712 175.459 174.900 -0.254 0.000 1.176 4 G CA -0.583 44.477 45.100 -0.066 0.000 0.852 4 G HN 0.774 nan 8.290 nan 0.000 0.530 5 R N 0.276 120.616 120.500 -0.267 0.000 2.097 5 R HA -0.167 4.173 4.340 -0.001 0.000 0.236 5 R C 2.297 178.494 176.300 -0.172 0.000 1.135 5 R CA 2.435 58.343 56.100 -0.321 0.000 0.934 5 R CB -0.661 29.676 30.300 0.062 0.000 0.846 5 R HN 0.537 nan 8.270 nan 0.000 0.431 6 c N 0.422 118.990 118.600 -0.052 0.000 2.446 6 c HA 0.012 4.582 4.570 -0.001 0.000 0.279 6 c C 2.461 176.544 174.090 -0.013 0.000 1.366 6 c CA 0.472 56.794 56.329 -0.013 0.000 1.763 6 c CB -0.740 41.776 42.510 0.011 0.000 1.929 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.713 120.912 120.200 -0.001 0.000 2.077 7 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 7 E C 2.161 178.820 176.600 0.098 0.000 0.989 7 E CA 0.874 57.323 56.400 0.081 0.000 0.800 7 E CB -0.172 29.608 29.700 0.133 0.000 0.746 7 E HN 0.628 nan 8.360 nan 0.000 0.452 8 L N 0.271 121.473 121.223 -0.036 0.000 2.056 8 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 8 L C 2.510 179.257 176.870 -0.205 0.000 1.078 8 L CA 1.244 55.887 54.840 -0.328 0.000 0.749 8 L CB -0.416 41.309 42.059 -0.556 0.000 0.901 8 L HN 0.229 nan 8.230 nan 0.000 0.433 9 A N -0.060 122.693 122.820 -0.112 0.000 1.908 9 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 9 A C 2.424 179.995 177.584 -0.020 0.000 1.181 9 A CA 1.874 53.891 52.037 -0.033 0.000 0.627 9 A CB -0.813 18.199 19.000 0.020 0.000 0.818 9 A HN 0.551 nan 8.150 nan 0.000 0.445 10 A N -0.330 122.485 122.820 -0.008 0.000 1.902 10 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 10 A C 2.502 180.095 177.584 0.014 0.000 1.181 10 A CA 2.064 54.107 52.037 0.010 0.000 0.623 10 A CB -0.978 18.037 19.000 0.024 0.000 0.818 10 A HN 1.067 nan 8.150 nan 0.000 0.443 11 A N -0.518 122.310 122.820 0.012 0.000 1.898 11 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 11 A C 2.254 179.875 177.584 0.062 0.000 1.181 11 A CA 1.769 53.838 52.037 0.054 0.000 0.620 11 A CB -0.527 18.476 19.000 0.004 0.000 0.819 11 A HN 0.527 nan 8.150 nan 0.000 0.442 12 M N -0.988 118.568 119.600 -0.072 0.000 2.175 12 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 12 M C 2.248 178.505 176.300 -0.072 0.000 1.063 12 M CA 1.903 57.129 55.300 -0.123 0.000 1.119 12 M CB -0.277 32.216 32.600 -0.180 0.000 1.377 12 M HN 0.470 nan 8.290 nan 0.000 0.415 13 K N 0.632 121.012 120.400 -0.033 0.000 2.057 13 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 13 K C 2.006 178.587 176.600 -0.032 0.000 1.049 13 K CA 1.292 57.566 56.287 -0.022 0.000 0.931 13 K CB 0.039 32.540 32.500 0.001 0.000 0.714 13 K HN 0.210 nan 8.250 nan 0.000 0.440 14 R N -0.573 119.910 120.500 -0.029 0.000 2.159 14 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 14 R C 1.193 177.368 176.300 -0.208 0.000 1.131 14 R CA 1.437 57.474 56.100 -0.104 0.000 0.982 14 R CB -0.289 29.940 30.300 -0.118 0.000 0.868 14 R HN 0.402 nan 8.270 nan 0.000 0.453 15 H N -0.995 118.001 119.070 -0.122 0.000 2.538 15 H HA 0.189 4.745 4.556 -0.001 0.000 0.286 15 H C 0.761 175.976 175.328 -0.189 0.000 1.035 15 H CA 0.508 56.464 56.048 -0.154 0.000 1.169 15 H CB 0.510 30.156 29.762 -0.192 0.000 1.417 15 H HN 0.391 nan 8.280 nan 0.000 0.567 16 G N 0.877 109.631 108.800 -0.077 0.000 2.246 16 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.273 16 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.273 16 G C 0.775 175.600 174.900 -0.125 0.000 1.055 16 G CA 0.437 45.493 45.100 -0.073 0.000 0.851 16 G HN 0.386 nan 8.290 nan 0.000 0.500 17 L N 0.124 121.222 121.223 -0.207 0.000 2.477 17 L HA 0.343 4.683 4.340 -0.001 0.000 0.220 17 L C 1.268 178.077 176.870 -0.101 0.000 1.106 17 L CA 0.595 55.200 54.840 -0.392 0.000 0.851 17 L CB 0.156 41.742 42.059 -0.788 0.000 0.994 17 L HN 0.323 nan 8.230 nan 0.000 0.462 18 D N 0.116 120.528 120.400 0.021 0.000 2.389 18 D HA 0.006 4.646 4.640 -0.001 0.000 0.263 18 D C 0.569 176.982 176.300 0.188 0.000 1.255 18 D CA 0.541 54.626 54.000 0.142 0.000 0.914 18 D CB 0.102 40.958 40.800 0.094 0.000 1.116 18 D HN 0.168 nan 8.370 nan 0.000 0.502 19 N N 1.788 120.651 118.700 0.272 0.000 2.878 19 N HA -0.290 4.450 4.740 -0.001 0.000 0.247 19 N C -0.959 174.687 175.510 0.226 0.000 1.021 19 N CA 0.418 53.597 53.050 0.215 0.000 0.873 19 N CB -1.950 36.607 38.487 0.117 0.000 1.128 19 N HN 0.505 nan 8.380 nan 0.000 0.571 20 Y N 2.140 122.564 120.300 0.207 0.000 2.650 20 Y HA 0.095 4.644 4.550 -0.001 0.000 0.331 20 Y C 1.144 177.198 175.900 0.256 0.000 1.165 20 Y CA 0.468 58.667 58.100 0.165 0.000 1.473 20 Y CB 0.240 38.745 38.460 0.076 0.000 1.224 20 Y HN 0.128 nan 8.280 nan 0.000 0.533 21 R N 3.870 124.153 120.500 -0.360 0.000 3.641 21 R HA -0.237 4.103 4.340 -0.001 0.000 0.286 21 R C 1.030 177.255 176.300 -0.125 0.000 1.153 21 R CA 0.875 56.842 56.100 -0.220 0.000 0.775 21 R CB -2.129 28.103 30.300 -0.114 0.000 1.215 21 R HN 1.355 nan 8.270 nan 0.000 0.474 22 G N -1.374 107.365 108.800 -0.100 0.000 2.176 22 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.253 22 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.253 22 G C -0.214 174.542 174.900 -0.240 0.000 0.979 22 G CA 0.454 45.442 45.100 -0.186 0.000 0.641 22 G HN 0.362 nan 8.290 nan 0.000 0.530 23 Y N 2.515 122.875 120.300 0.100 0.000 2.367 23 Y HA 0.530 5.080 4.550 -0.000 0.000 0.342 23 Y C 1.244 177.258 175.900 0.190 0.000 0.979 23 Y CA -0.389 57.747 58.100 0.059 0.000 1.161 23 Y CB 1.126 39.508 38.460 -0.130 0.000 1.155 23 Y HN 0.380 nan 8.280 nan 0.000 0.503 24 S N 2.575 118.423 115.700 0.247 0.000 2.576 24 S HA -0.008 4.462 4.470 -0.001 0.000 0.272 24 S C 1.201 175.994 174.600 0.322 0.000 1.352 24 S CA -0.757 57.588 58.200 0.242 0.000 1.021 24 S CB 0.755 64.058 63.200 0.171 0.000 0.887 24 S HN 0.751 nan 8.310 nan 0.000 0.542 25 L N 2.901 124.307 121.223 0.306 0.000 2.081 25 L HA 0.030 4.370 4.340 -0.001 0.000 0.212 25 L C 2.431 179.476 176.870 0.293 0.000 1.080 25 L CA 2.488 57.525 54.840 0.328 0.000 0.754 25 L CB -1.583 40.594 42.059 0.196 0.000 0.893 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.918 108.030 108.800 0.247 0.000 2.450 26 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.220 26 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.220 26 G C 1.508 176.543 174.900 0.226 0.000 1.130 26 G CA 0.849 46.116 45.100 0.278 0.000 0.760 26 G HN 0.485 nan 8.290 nan 0.000 0.557 27 N N 0.247 119.035 118.700 0.146 0.000 2.084 27 N HA -0.111 4.628 4.740 -0.001 0.000 0.190 27 N C 1.995 177.376 175.510 -0.215 0.000 1.030 27 N CA 1.260 54.325 53.050 0.024 0.000 0.849 27 N CB -0.316 38.092 38.487 -0.131 0.000 1.012 27 N HN 0.594 nan 8.380 nan 0.000 0.423 28 W N 1.177 122.426 121.300 -0.086 0.000 2.388 28 W HA -0.031 4.628 4.660 -0.001 0.000 0.294 28 W C 2.366 178.774 176.519 -0.185 0.000 1.212 28 W CA 0.085 57.291 57.345 -0.231 0.000 1.271 28 W CB -0.787 28.541 29.460 -0.219 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.385 119.600 119.914 0.118 0.000 2.358 29 V HA -0.334 3.786 4.120 -0.001 0.000 0.246 29 V C 2.207 178.209 176.094 -0.152 0.000 1.047 29 V CA 1.769 64.118 62.300 0.081 0.000 1.035 29 V CB -1.203 30.730 31.823 0.184 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.359 118.734 118.600 -0.375 0.000 2.429 30 c HA -0.114 4.456 4.570 -0.001 0.000 0.277 30 c C 3.090 176.965 174.090 -0.359 0.000 1.262 30 c CA 0.900 56.735 56.329 -0.822 0.000 1.733 30 c CB -1.217 40.957 42.510 -0.560 0.000 2.010 30 c HN 0.588 nan 8.230 nan 0.000 0.483 31 A N 0.316 123.049 122.820 -0.146 0.000 1.902 31 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 31 A C 2.472 179.949 177.584 -0.178 0.000 1.181 31 A CA 2.316 54.287 52.037 -0.110 0.000 0.623 31 A CB -1.167 17.613 19.000 -0.367 0.000 0.818 31 A HN 0.836 nan 8.150 nan 0.000 0.443 32 A N -0.032 122.676 122.820 -0.186 0.000 1.902 32 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 32 A C 2.056 179.425 177.584 -0.358 0.000 1.181 32 A CA 2.399 54.358 52.037 -0.131 0.000 0.623 32 A CB -0.439 18.600 19.000 0.065 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 K N -0.439 119.528 120.400 -0.720 0.000 2.020 33 K HA -0.143 4.177 4.320 -0.001 0.000 0.212 33 K C 1.254 177.246 176.600 -1.013 0.000 1.050 33 K CA 2.107 57.555 56.287 -1.399 0.000 0.929 33 K CB -0.675 30.786 32.500 -1.732 0.000 0.714 33 K HN 0.386 nan 8.250 nan 0.000 0.443 34 F N 0.820 120.532 119.950 -0.396 0.000 2.664 34 F HA 0.162 4.688 4.527 -0.001 0.000 0.296 34 F C 2.089 177.812 175.800 -0.128 0.000 1.125 34 F CA 0.402 58.268 58.000 -0.225 0.000 1.444 34 F CB 0.054 38.947 39.000 -0.178 0.000 1.114 34 F HN 0.060 nan 8.300 nan 0.000 0.576 35 E N -0.135 120.070 120.200 0.008 0.000 2.076 35 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 35 E C 1.870 178.478 176.600 0.014 0.000 0.979 35 E CA 1.617 58.051 56.400 0.057 0.000 0.807 35 E CB -0.213 29.542 29.700 0.091 0.000 0.761 35 E HN 0.387 nan 8.360 nan 0.000 0.454 36 S N -0.917 114.749 115.700 -0.057 0.000 2.817 36 S HA 0.107 4.576 4.470 -0.001 0.000 0.262 36 S C 0.320 174.864 174.600 -0.093 0.000 1.051 36 S CA 0.110 58.288 58.200 -0.037 0.000 1.185 36 S CB 0.166 63.378 63.200 0.021 0.000 1.152 36 S HN 0.068 nan 8.310 nan 0.000 0.653 37 N N 1.286 119.828 118.700 -0.263 0.000 2.740 37 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 37 N C -0.476 174.921 175.510 -0.188 0.000 1.062 37 N CA 0.848 53.673 53.050 -0.374 0.000 0.704 37 N CB -2.421 35.958 38.487 -0.180 0.000 0.968 37 N HN 0.581 nan 8.380 nan 0.000 0.547 38 F N -3.535 116.388 119.950 -0.046 0.000 3.034 38 F HA -0.272 4.255 4.527 -0.001 0.000 0.286 38 F C 0.813 176.678 175.800 0.109 0.000 0.804 38 F CA 0.699 58.714 58.000 0.025 0.000 1.161 38 F CB -1.992 37.047 39.000 0.066 0.000 1.317 38 F HN 0.428 nan 8.300 nan 0.000 0.453 39 N N 0.787 119.613 118.700 0.209 0.000 2.437 39 N HA 0.252 4.992 4.740 -0.001 0.000 0.259 39 N C 1.199 176.804 175.510 0.158 0.000 0.983 39 N CA 0.635 53.787 53.050 0.169 0.000 0.937 39 N CB 1.318 39.863 38.487 0.096 0.000 1.122 39 N HN 0.211 nan 8.380 nan 0.000 0.499 40 T N 0.426 115.094 114.554 0.189 0.000 3.051 40 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 40 T C 0.872 175.646 174.700 0.122 0.000 1.127 40 T CA 1.093 63.292 62.100 0.165 0.000 1.107 40 T CB 0.032 69.018 68.868 0.197 0.000 0.898 40 T HN 0.537 nan 8.240 nan 0.000 0.517 41 Q N 0.600 120.461 119.800 0.101 0.000 2.220 41 Q HA 0.481 4.820 4.340 -0.001 0.000 0.205 41 Q C 0.571 176.612 176.000 0.068 0.000 0.865 41 Q CA -0.274 55.581 55.803 0.085 0.000 0.960 41 Q CB 0.583 29.360 28.738 0.066 0.000 1.097 41 Q HN 0.673 nan 8.270 nan 0.000 0.493 42 A N 1.952 124.812 122.820 0.065 0.000 2.477 42 A HA 0.326 4.646 4.320 -0.001 0.000 0.246 42 A C 0.446 178.035 177.584 0.008 0.000 1.078 42 A CA 0.320 52.378 52.037 0.035 0.000 0.770 42 A CB 0.168 19.191 19.000 0.038 0.000 1.011 42 A HN 0.219 nan 8.150 nan 0.000 0.494 43 T N 0.061 114.589 114.554 -0.043 0.000 2.912 43 T HA 0.579 4.928 4.350 -0.001 0.000 0.299 43 T C -0.939 173.682 174.700 -0.131 0.000 1.052 43 T CA -0.864 61.145 62.100 -0.151 0.000 0.996 43 T CB 1.471 70.225 68.868 -0.191 0.000 1.070 43 T HN 0.699 nan 8.240 nan 0.000 0.465 44 N N 1.795 120.391 118.700 -0.173 0.000 2.519 44 N HA 0.221 4.961 4.740 -0.001 0.000 0.286 44 N C -0.889 174.553 175.510 -0.114 0.000 1.079 44 N CA -0.630 52.359 53.050 -0.101 0.000 0.878 44 N CB 1.474 39.933 38.487 -0.045 0.000 1.375 44 N HN 0.459 nan 8.380 nan 0.000 0.514 45 R N 2.968 123.416 120.500 -0.086 0.000 2.340 45 R HA 0.270 4.609 4.340 -0.001 0.000 0.300 45 R C -0.859 175.422 176.300 -0.032 0.000 1.069 45 R CA -0.086 55.975 56.100 -0.065 0.000 0.984 45 R CB 0.193 30.464 30.300 -0.048 0.000 1.003 45 R HN 0.653 nan 8.270 nan 0.000 0.459 46 N N 1.155 119.844 118.700 -0.019 0.000 2.417 46 N HA 0.076 4.816 4.740 -0.001 0.000 0.300 46 N C 0.862 176.370 175.510 -0.003 0.000 1.102 46 N CA -0.151 52.897 53.050 -0.003 0.000 0.886 46 N CB 1.782 40.275 38.487 0.010 0.000 1.203 46 N HN 0.548 nan 8.380 nan 0.000 0.496 47 T N -2.780 111.774 114.554 -0.000 0.000 2.977 47 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 47 T C 0.874 175.572 174.700 -0.003 0.000 1.105 47 T CA 1.001 63.101 62.100 -0.001 0.000 1.116 47 T CB -0.158 68.711 68.868 0.001 0.000 0.878 47 T HN 0.604 nan 8.240 nan 0.000 0.509 48 D N 0.915 121.314 120.400 -0.002 0.000 2.328 48 D HA 0.174 4.814 4.640 -0.001 0.000 0.226 48 D C 1.622 177.911 176.300 -0.019 0.000 1.066 48 D CA 0.603 54.598 54.000 -0.009 0.000 0.861 48 D CB -0.627 40.170 40.800 -0.004 0.000 0.912 48 D HN 0.595 nan 8.370 nan 0.000 0.521 49 G N 0.365 109.157 108.800 -0.013 0.000 2.175 49 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 49 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 49 G C 0.371 175.267 174.900 -0.006 0.000 0.982 49 G CA 0.465 45.556 45.100 -0.014 0.000 0.641 49 G HN 0.812 nan 8.290 nan 0.000 0.527 50 S N -0.545 115.154 115.700 -0.001 0.000 2.722 50 S HA 0.862 5.332 4.470 -0.001 0.000 0.292 50 S C -0.113 174.505 174.600 0.031 0.000 1.135 50 S CA 0.638 58.853 58.200 0.026 0.000 1.003 50 S CB 2.520 65.734 63.200 0.023 0.000 1.067 50 S HN 1.820 nan 8.310 nan 0.000 0.546 51 T N -0.761 113.832 114.554 0.065 0.000 2.916 51 T HA 0.470 4.819 4.350 -0.001 0.000 0.305 51 T C -1.968 172.698 174.700 -0.058 0.000 1.119 51 T CA -0.872 61.188 62.100 -0.066 0.000 1.008 51 T CB 1.553 70.279 68.868 -0.236 0.000 1.129 51 T HN 0.586 nan 8.240 nan 0.000 0.480 52 D N 2.253 122.575 120.400 -0.129 0.000 2.225 52 D HA 0.376 5.016 4.640 -0.001 0.000 0.248 52 D C -0.907 175.307 176.300 -0.143 0.000 1.096 52 D CA 0.143 54.142 54.000 -0.001 0.000 0.863 52 D CB 0.954 41.778 40.800 0.039 0.000 1.156 52 D HN 0.524 nan 8.370 nan 0.000 0.450 53 Y N 0.213 120.568 120.300 0.091 0.000 2.446 53 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 53 Y C 1.173 177.124 175.900 0.084 0.000 0.984 53 Y CA -0.384 57.763 58.100 0.079 0.000 1.058 53 Y CB 2.075 40.580 38.460 0.074 0.000 1.220 53 Y HN 0.665 nan 8.280 nan 0.000 0.455 54 G N 1.776 110.708 108.800 0.221 0.000 2.741 54 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.222 54 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.222 54 G C 0.639 175.611 174.900 0.120 0.000 1.364 54 G CA -0.063 45.131 45.100 0.158 0.000 0.866 54 G HN 0.858 nan 8.290 nan 0.000 0.555 55 I N -0.267 120.360 120.570 0.095 0.000 2.423 55 I HA -0.025 4.145 4.170 -0.001 0.000 0.254 55 I C 1.992 178.140 176.117 0.051 0.000 1.151 55 I CA 1.523 62.863 61.300 0.067 0.000 1.421 55 I CB -0.126 37.887 38.000 0.022 0.000 1.079 55 I HN 0.371 nan 8.210 nan 0.000 0.431 56 L N 0.115 121.394 121.223 0.093 0.000 2.857 56 L HA 0.185 4.525 4.340 -0.001 0.000 0.249 56 L C 0.017 177.095 176.870 0.348 0.000 1.172 56 L CA -0.177 54.758 54.840 0.158 0.000 0.980 56 L CB 0.259 42.405 42.059 0.146 0.000 1.299 56 L HN 0.160 nan 8.230 nan 0.000 0.535 57 Q N 1.343 121.283 119.800 0.234 0.000 2.437 57 Q HA -0.183 4.157 4.340 -0.001 0.000 0.354 57 Q C -0.256 175.883 176.000 0.232 0.000 1.402 57 Q CA 1.034 56.966 55.803 0.215 0.000 1.020 57 Q CB -1.567 27.280 28.738 0.183 0.000 1.220 57 Q HN 0.504 nan 8.270 nan 0.000 0.368 58 I N 1.151 121.868 120.570 0.245 0.000 2.371 58 I HA 0.100 4.270 4.170 -0.001 0.000 0.290 58 I C 1.234 177.531 176.117 0.300 0.000 1.028 58 I CA -0.188 61.230 61.300 0.196 0.000 1.345 58 I CB 0.708 38.804 38.000 0.162 0.000 1.407 58 I HN 0.172 nan 8.210 nan 0.000 0.501 59 N N 3.954 122.853 118.700 0.331 0.000 2.520 59 N HA -0.009 4.730 4.740 -0.001 0.000 0.273 59 N C 1.045 176.780 175.510 0.375 0.000 1.155 59 N CA 0.007 53.268 53.050 0.352 0.000 0.967 59 N CB 1.282 39.950 38.487 0.301 0.000 1.092 59 N HN 0.718 nan 8.380 nan 0.000 0.457 60 S N 3.209 119.082 115.700 0.289 0.000 2.515 60 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 60 S C 1.704 176.310 174.600 0.010 0.000 0.987 60 S CA 0.230 58.534 58.200 0.174 0.000 0.936 60 S CB 0.048 63.382 63.200 0.223 0.000 0.766 60 S HN 0.636 nan 8.310 nan 0.000 0.528 61 R N 0.580 121.053 120.500 -0.045 0.000 2.120 61 R HA 0.026 4.365 4.340 -0.001 0.000 0.234 61 R C 0.980 176.913 176.300 -0.612 0.000 1.123 61 R CA 1.643 57.542 56.100 -0.335 0.000 0.975 61 R CB -0.678 29.402 30.300 -0.366 0.000 0.866 61 R HN 0.669 nan 8.270 nan 0.000 0.446 62 W N -3.206 117.898 121.300 -0.328 0.000 3.097 62 W HA 0.253 4.913 4.660 -0.000 0.000 0.245 62 W C 1.221 177.298 176.519 -0.736 0.000 1.120 62 W CA -0.601 56.337 57.345 -0.678 0.000 1.468 62 W CB -0.275 28.486 29.460 -1.166 0.000 0.851 62 W HN -0.015 nan 8.180 nan 0.000 0.692 63 W N 0.368 121.787 121.300 0.198 0.000 2.812 63 W HA 0.257 4.917 4.660 -0.000 0.000 0.263 63 W C 0.856 177.404 176.519 0.047 0.000 1.284 63 W CA 0.137 57.549 57.345 0.111 0.000 1.430 63 W CB -0.345 29.169 29.460 0.090 0.000 1.088 63 W HN -0.286 nan 8.180 nan 0.000 0.623 64 c N -0.848 117.851 118.600 0.165 0.000 3.241 64 c HA 0.622 5.192 4.570 -0.001 0.000 0.312 64 c C -0.685 173.390 174.090 -0.024 0.000 1.350 64 c CA -1.378 54.980 56.329 0.049 0.000 1.415 64 c CB 1.114 43.619 42.510 -0.009 0.000 1.770 64 c HN 0.140 nan 8.230 nan 0.000 0.466 65 N N 1.063 119.730 118.700 -0.054 0.000 2.437 65 N HA 0.427 5.167 4.740 -0.001 0.000 0.259 65 N C -0.085 175.370 175.510 -0.090 0.000 0.983 65 N CA -0.121 52.891 53.050 -0.063 0.000 0.937 65 N CB 0.950 39.410 38.487 -0.045 0.000 1.122 65 N HN 0.857 nan 8.380 nan 0.000 0.499 66 D N 2.203 122.559 120.400 -0.073 0.000 2.440 66 D HA 0.196 4.836 4.640 -0.001 0.000 0.216 66 D C 1.121 177.414 176.300 -0.012 0.000 1.150 66 D CA 0.042 54.007 54.000 -0.057 0.000 0.832 66 D CB -0.456 40.344 40.800 -0.001 0.000 0.992 66 D HN 0.662 nan 8.370 nan 0.000 0.502 67 G N 2.130 110.916 108.800 -0.024 0.000 2.205 67 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.269 67 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.269 67 G C 0.997 175.890 174.900 -0.012 0.000 0.977 67 G CA 0.805 45.894 45.100 -0.019 0.000 0.652 67 G HN 0.665 nan 8.290 nan 0.000 0.539 68 R N -0.985 119.513 120.500 -0.003 0.000 2.566 68 R HA 0.352 4.691 4.340 -0.001 0.000 0.388 68 R C -0.218 176.075 176.300 -0.012 0.000 0.989 68 R CA 0.332 56.431 56.100 -0.003 0.000 1.164 68 R CB 0.104 30.413 30.300 0.015 0.000 1.459 68 R HN 0.208 nan 8.270 nan 0.000 0.553 69 T N 3.055 117.593 114.554 -0.027 0.000 2.795 69 T HA 0.368 4.718 4.350 -0.001 0.000 0.282 69 T C -2.589 172.053 174.700 -0.097 0.000 0.980 69 T CA -1.667 60.402 62.100 -0.052 0.000 1.012 69 T CB 1.819 70.657 68.868 -0.050 0.000 0.936 69 T HN -0.041 nan 8.240 nan 0.000 0.457 70 P HA 0.088 nan 4.420 nan 0.000 0.261 70 P C 1.125 178.309 177.300 -0.194 0.000 1.165 70 P CA 0.941 63.964 63.100 -0.129 0.000 0.759 70 P CB 0.120 31.749 31.700 -0.119 0.000 0.772 71 G N 2.748 111.447 108.800 -0.168 0.000 2.244 71 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.274 71 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.274 71 G C 0.614 175.374 174.900 -0.233 0.000 1.002 71 G CA 0.527 45.508 45.100 -0.199 0.000 0.740 71 G HN 0.762 nan 8.290 nan 0.000 0.516 72 S N 0.075 115.657 115.700 -0.197 0.000 4.001 72 S HA -0.093 4.376 4.470 -0.001 0.000 0.457 72 S C 1.260 175.755 174.600 -0.174 0.000 0.787 72 S CA 0.831 58.923 58.200 -0.181 0.000 1.758 72 S CB -0.206 62.927 63.200 -0.111 0.000 1.159 72 S HN 0.618 nan 8.310 nan 0.000 0.562 73 R N 2.698 123.054 120.500 -0.240 0.000 2.549 73 R HA 0.350 4.690 4.340 -0.001 0.000 0.267 73 R C 0.161 176.399 176.300 -0.104 0.000 1.045 73 R CA -0.653 55.351 56.100 -0.160 0.000 1.115 73 R CB 0.552 30.752 30.300 -0.166 0.000 1.121 73 R HN 0.581 nan 8.270 nan 0.000 0.543 74 N N 1.714 120.387 118.700 -0.045 0.000 2.673 74 N HA 0.099 4.839 4.740 -0.001 0.000 0.265 74 N C 0.322 175.856 175.510 0.040 0.000 1.709 74 N CA -0.020 53.028 53.050 -0.002 0.000 0.792 74 N CB 0.268 38.751 38.487 -0.007 0.000 1.286 74 N HN 0.562 nan 8.380 nan 0.000 0.506 75 L N -0.677 120.573 121.223 0.045 0.000 2.187 75 L HA -0.109 4.231 4.340 -0.001 0.000 0.213 75 L C 1.321 178.311 176.870 0.201 0.000 1.100 75 L CA 0.989 55.892 54.840 0.105 0.000 0.765 75 L CB -0.179 41.901 42.059 0.034 0.000 0.904 75 L HN 0.468 nan 8.230 nan 0.000 0.437 76 c N -0.568 118.175 118.600 0.238 0.000 2.697 76 c HA 0.139 4.709 4.570 -0.001 0.000 0.267 76 c C 1.321 175.472 174.090 0.103 0.000 1.278 76 c CA -0.466 55.978 56.329 0.191 0.000 1.708 76 c CB -1.601 41.037 42.510 0.213 0.000 1.860 76 c HN 0.728 nan 8.230 nan 0.000 0.589 77 N N 1.252 120.000 118.700 0.080 0.000 2.714 77 N HA -0.202 4.538 4.740 -0.001 0.000 0.253 77 N C -0.558 174.969 175.510 0.029 0.000 1.024 77 N CA 1.145 54.222 53.050 0.044 0.000 0.726 77 N CB -1.329 37.181 38.487 0.039 0.000 0.908 77 N HN 0.766 nan 8.380 nan 0.000 0.542 78 I N -4.242 116.342 120.570 0.024 0.000 2.918 78 I HA 0.707 4.877 4.170 -0.001 0.000 0.301 78 I C -2.821 173.281 176.117 -0.024 0.000 1.312 78 I CA -2.491 58.810 61.300 0.003 0.000 1.007 78 I CB 2.440 40.445 38.000 0.008 0.000 1.281 78 I HN -0.236 nan 8.210 nan 0.000 0.440 79 P HA 0.278 nan 4.420 nan 0.000 0.279 79 P C 0.261 177.479 177.300 -0.136 0.000 1.239 79 P CA -0.386 62.668 63.100 -0.077 0.000 0.789 79 P CB 0.996 32.662 31.700 -0.057 0.000 0.933 80 c N 0.908 119.356 118.600 -0.255 0.000 2.419 80 c HA -0.131 4.439 4.570 -0.001 0.000 0.281 80 c C 2.653 176.495 174.090 -0.413 0.000 1.336 80 c CA 1.777 57.800 56.329 -0.509 0.000 1.770 80 c CB -1.794 40.035 42.510 -1.134 0.000 1.929 80 c HN 0.688 nan 8.230 nan 0.000 0.509 81 S N 1.713 117.277 115.700 -0.227 0.000 2.419 81 S HA -0.085 4.385 4.470 -0.001 0.000 0.233 81 S C 1.873 176.454 174.600 -0.031 0.000 1.016 81 S CA 1.260 59.414 58.200 -0.076 0.000 0.974 81 S CB -0.439 62.744 63.200 -0.028 0.000 0.786 81 S HN 0.639 nan 8.310 nan 0.000 0.492 82 A N 1.518 124.309 122.820 -0.048 0.000 2.121 82 A HA 0.257 4.577 4.320 -0.001 0.000 0.218 82 A C 2.060 179.644 177.584 -0.000 0.000 1.154 82 A CA 0.894 52.921 52.037 -0.017 0.000 0.679 82 A CB -0.666 18.321 19.000 -0.021 0.000 0.795 82 A HN 0.593 nan 8.150 nan 0.000 0.458 83 L N -1.078 120.145 121.223 -0.000 0.000 2.591 83 L HA 0.068 4.408 4.340 -0.001 0.000 0.228 83 L C 1.141 178.066 176.870 0.093 0.000 1.133 83 L CA -0.118 54.750 54.840 0.047 0.000 0.880 83 L CB 0.009 42.112 42.059 0.074 0.000 1.033 83 L HN 0.211 nan 8.230 nan 0.000 0.450 84 L N -1.196 120.082 121.223 0.091 0.000 2.640 84 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 84 L C 1.241 178.160 176.870 0.082 0.000 1.123 84 L CA 0.491 55.398 54.840 0.112 0.000 0.900 84 L CB -0.170 41.968 42.059 0.132 0.000 1.146 84 L HN 0.031 nan 8.230 nan 0.000 0.484 85 S N -0.902 114.836 115.700 0.063 0.000 2.593 85 S HA 0.079 4.549 4.470 -0.001 0.000 0.269 85 S C 1.576 176.223 174.600 0.078 0.000 1.334 85 S CA 0.312 58.545 58.200 0.055 0.000 1.015 85 S CB 0.843 64.066 63.200 0.037 0.000 0.912 85 S HN 0.432 nan 8.310 nan 0.000 0.541 86 S N 1.417 117.158 115.700 0.069 0.000 2.522 86 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 86 S C 0.264 174.944 174.600 0.134 0.000 0.986 86 S CA 0.151 58.405 58.200 0.090 0.000 0.929 86 S CB -0.294 62.916 63.200 0.015 0.000 0.769 86 S HN 0.766 nan 8.310 nan 0.000 0.529 87 D N 2.176 122.628 120.400 0.087 0.000 2.347 87 D HA 0.198 4.838 4.640 -0.001 0.000 0.235 87 D C 0.994 177.308 176.300 0.022 0.000 1.149 87 D CA -0.815 53.228 54.000 0.072 0.000 0.850 87 D CB 0.665 41.494 40.800 0.047 0.000 1.061 87 D HN 0.433 nan 8.370 nan 0.000 0.487 88 I N 0.862 121.411 120.570 -0.036 0.000 3.564 88 I HA -0.002 4.167 4.170 -0.001 0.000 0.294 88 I C 1.117 177.043 176.117 -0.319 0.000 1.289 88 I CA -0.158 61.035 61.300 -0.180 0.000 1.325 88 I CB -0.282 37.539 38.000 -0.298 0.000 1.039 88 I HN 0.106 nan 8.210 nan 0.000 0.474 89 T N 1.993 116.380 114.554 -0.278 0.000 2.635 89 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 89 T C 2.180 176.789 174.700 -0.152 0.000 1.040 89 T CA 2.181 64.138 62.100 -0.238 0.000 1.156 89 T CB -0.328 68.540 68.868 0.001 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.430 90 A N 1.146 123.914 122.820 -0.087 0.000 1.902 90 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 90 A C 2.653 180.195 177.584 -0.070 0.000 1.181 90 A CA 2.088 54.092 52.037 -0.055 0.000 0.623 90 A CB -0.948 18.037 19.000 -0.025 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.584 115.064 115.700 -0.087 0.000 2.356 91 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 91 S C 1.928 176.443 174.600 -0.142 0.000 1.032 91 S CA 1.450 59.605 58.200 -0.076 0.000 1.005 91 S CB -0.447 62.711 63.200 -0.070 0.000 0.867 91 S HN 0.349 nan 8.310 nan 0.000 0.449 92 V N 2.989 122.755 119.914 -0.247 0.000 2.343 92 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 92 V C 2.106 178.021 176.094 -0.298 0.000 1.051 92 V CA 1.566 63.660 62.300 -0.344 0.000 1.036 92 V CB -0.772 30.787 31.823 -0.440 0.000 0.654 92 V HN 0.425 nan 8.190 nan 0.000 0.451 93 N N -0.638 117.940 118.700 -0.205 0.000 2.166 93 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 93 N C 1.839 177.280 175.510 -0.116 0.000 1.019 93 N CA 1.711 54.667 53.050 -0.156 0.000 0.856 93 N CB -0.799 37.638 38.487 -0.083 0.000 0.993 93 N HN 0.546 nan 8.380 nan 0.000 0.426 94 c N 0.991 119.543 118.600 -0.080 0.000 2.466 94 c HA 0.164 4.734 4.570 -0.001 0.000 0.278 94 c C 2.769 176.800 174.090 -0.100 0.000 1.288 94 c CA 0.893 57.197 56.329 -0.042 0.000 1.722 94 c CB -1.193 41.320 42.510 0.005 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.242 123.018 122.820 -0.072 0.000 1.978 95 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 95 A C 2.183 179.779 177.584 0.021 0.000 1.170 95 A CA 1.838 53.916 52.037 0.068 0.000 0.636 95 A CB -0.564 18.433 19.000 -0.005 0.000 0.810 95 A HN 0.769 nan 8.150 nan 0.000 0.448 96 K N -0.240 120.054 120.400 -0.176 0.000 2.097 96 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 96 K C 2.009 178.658 176.600 0.081 0.000 1.049 96 K CA 1.586 57.767 56.287 -0.177 0.000 0.933 96 K CB -0.129 32.069 32.500 -0.502 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 K N 0.599 121.003 120.400 0.007 0.000 2.062 97 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 97 K C 2.113 178.683 176.600 -0.050 0.000 1.051 97 K CA 1.005 57.324 56.287 0.053 0.000 0.941 97 K CB -0.069 32.495 32.500 0.106 0.000 0.719 97 K HN 0.086 nan 8.250 nan 0.000 0.440 98 I N 0.666 121.033 120.570 -0.338 0.000 2.142 98 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 98 I C 2.310 178.305 176.117 -0.202 0.000 1.078 98 I CA 1.017 61.924 61.300 -0.655 0.000 1.343 98 I CB -0.301 37.089 38.000 -1.017 0.000 1.046 98 I HN -0.028 nan 8.210 nan 0.000 0.405 99 V N 0.075 120.042 119.914 0.088 0.000 3.026 99 V HA -0.180 3.940 4.120 -0.001 0.000 0.265 99 V C 1.957 178.158 176.094 0.179 0.000 1.121 99 V CA 1.937 64.362 62.300 0.209 0.000 1.142 99 V CB -0.195 31.908 31.823 0.466 0.000 0.730 99 V HN 0.370 nan 8.190 nan 0.000 0.503 100 S N -0.855 114.939 115.700 0.157 0.000 2.556 100 S HA 0.033 4.502 4.470 -0.001 0.000 0.216 100 S C 1.293 175.948 174.600 0.091 0.000 0.970 100 S CA 0.447 58.727 58.200 0.134 0.000 0.912 100 S CB 0.075 63.372 63.200 0.161 0.000 0.790 100 S HN 0.688 nan 8.310 nan 0.000 0.504 101 D N 1.188 121.634 120.400 0.076 0.000 2.378 101 D HA 0.132 4.772 4.640 -0.001 0.000 0.227 101 D C 1.418 177.740 176.300 0.037 0.000 1.012 101 D CA 0.994 55.044 54.000 0.084 0.000 0.905 101 D CB -0.138 40.761 40.800 0.165 0.000 0.895 101 D HN 0.457 nan 8.370 nan 0.000 0.532 102 G N 0.126 108.945 108.800 0.031 0.000 2.229 102 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.189 102 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.189 102 G C 0.768 175.678 174.900 0.016 0.000 1.000 102 G CA 0.099 45.210 45.100 0.018 0.000 0.663 102 G HN 0.413 nan 8.290 nan 0.000 0.493 103 N N 0.111 118.816 118.700 0.008 0.000 2.170 103 N HA 0.388 5.128 4.740 -0.001 0.000 0.222 103 N C 1.487 177.004 175.510 0.013 0.000 1.218 103 N CA 0.921 53.975 53.050 0.008 0.000 0.889 103 N CB 0.675 39.149 38.487 -0.021 0.000 1.083 103 N HN 1.087 nan 8.380 nan 0.000 0.520 104 G N 1.827 110.648 108.800 0.036 0.000 2.582 104 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.288 104 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.288 104 G C 0.537 175.317 174.900 -0.201 0.000 1.247 104 G CA 0.297 45.428 45.100 0.051 0.000 0.972 104 G HN 0.240 nan 8.290 nan 0.000 0.557 105 M N 1.477 120.678 119.600 -0.665 0.000 2.618 105 M HA 0.067 4.547 4.480 -0.001 0.000 0.240 105 M C 1.860 177.903 176.300 -0.430 0.000 1.123 105 M CA 0.270 55.023 55.300 -0.911 0.000 1.060 105 M CB -0.271 30.918 32.600 -2.352 0.000 1.535 105 M HN 0.451 nan 8.290 nan 0.000 0.507 106 N N 0.988 119.607 118.700 -0.134 0.000 2.573 106 N HA -0.034 4.706 4.740 -0.001 0.000 0.187 106 N C 1.476 177.023 175.510 0.063 0.000 1.107 106 N CA 0.684 53.833 53.050 0.165 0.000 0.918 106 N CB 0.118 38.706 38.487 0.169 0.000 0.966 106 N HN 0.334 nan 8.380 nan 0.000 0.448 107 A N -0.252 122.506 122.820 -0.103 0.000 2.119 107 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 107 A C 0.545 177.899 177.584 -0.383 0.000 1.153 107 A CA 0.305 52.150 52.037 -0.320 0.000 0.692 107 A CB -0.088 18.520 19.000 -0.654 0.000 0.799 107 A HN 0.260 nan 8.150 nan 0.000 0.458 108 W N 0.166 121.440 121.300 -0.042 0.000 2.278 108 W HA 0.376 5.035 4.660 -0.000 0.000 0.317 108 W C 0.582 177.165 176.519 0.106 0.000 1.030 108 W CA -0.892 56.463 57.345 0.017 0.000 1.334 108 W CB 1.211 30.653 29.460 -0.029 0.000 1.215 108 W HN -0.039 nan 8.180 nan 0.000 0.405 109 V N 3.745 123.788 119.914 0.216 0.000 2.332 109 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 109 V C 2.305 178.489 176.094 0.150 0.000 1.055 109 V CA 2.768 65.161 62.300 0.155 0.000 1.038 109 V CB -1.026 30.852 31.823 0.093 0.000 0.651 109 V HN 0.692 nan 8.190 nan 0.000 0.450 110 A N -1.168 121.759 122.820 0.180 0.000 1.933 110 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 110 A C 1.946 179.582 177.584 0.087 0.000 1.175 110 A CA 1.885 53.993 52.037 0.119 0.000 0.628 110 A CB -0.862 18.242 19.000 0.173 0.000 0.814 110 A HN 0.761 nan 8.150 nan 0.000 0.444 111 W N 0.748 122.058 121.300 0.018 0.000 2.381 111 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 111 W C 2.291 178.776 176.519 -0.056 0.000 1.205 111 W CA 1.751 59.066 57.345 -0.050 0.000 1.285 111 W CB -0.096 29.318 29.460 -0.076 0.000 1.133 111 W HN 0.216 nan 8.180 nan 0.000 0.521 112 R N -0.088 120.460 120.500 0.080 0.000 2.120 112 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 112 R C 1.683 177.840 176.300 -0.239 0.000 1.123 112 R CA 1.816 57.849 56.100 -0.112 0.000 0.975 112 R CB -0.741 29.617 30.300 0.097 0.000 0.866 112 R HN 0.432 nan 8.270 nan 0.000 0.446 113 N N -0.398 118.191 118.700 -0.186 0.000 2.395 113 N HA 0.018 4.757 4.740 -0.001 0.000 0.175 113 N C 1.356 176.675 175.510 -0.318 0.000 1.029 113 N CA 0.279 53.205 53.050 -0.208 0.000 0.897 113 N CB 0.335 38.736 38.487 -0.143 0.000 0.991 113 N HN -0.001 nan 8.380 nan 0.000 0.441 114 R N -0.747 119.489 120.500 -0.439 0.000 2.469 114 R HA 0.310 4.649 4.340 -0.001 0.000 0.250 114 R C 0.675 176.686 176.300 -0.481 0.000 0.909 114 R CA 0.260 55.986 56.100 -0.622 0.000 1.050 114 R CB 0.248 29.744 30.300 -1.340 0.000 1.256 114 R HN 0.271 nan 8.270 nan 0.000 0.550 115 c N 0.271 118.557 118.600 -0.525 0.000 2.553 115 c HA 0.229 4.799 4.570 -0.001 0.000 0.447 115 c C 1.184 174.877 174.090 -0.661 0.000 1.351 115 c CA -0.502 55.528 56.329 -0.499 0.000 2.354 115 c CB 0.297 42.456 42.510 -0.586 0.000 2.905 115 c HN 0.230 nan 8.230 nan 0.000 0.554 116 K N 1.338 121.054 120.400 -1.140 0.000 2.511 116 K HA 0.320 4.640 4.320 -0.001 0.000 0.280 116 K C 1.145 177.513 176.600 -0.387 0.000 1.008 116 K CA 1.368 57.096 56.287 -0.931 0.000 1.050 116 K CB -0.161 31.738 32.500 -1.001 0.000 0.889 116 K HN 0.664 nan 8.250 nan 0.000 0.484 117 G N 2.068 110.748 108.800 -0.200 0.000 2.179 117 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 117 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 117 G C 0.240 175.101 174.900 -0.066 0.000 0.977 117 G CA 0.581 45.621 45.100 -0.099 0.000 0.641 117 G HN 0.777 nan 8.290 nan 0.000 0.533 118 T N -0.693 113.824 114.554 -0.062 0.000 2.938 118 T HA 0.507 4.856 4.350 -0.001 0.000 0.285 118 T C -0.489 174.238 174.700 0.045 0.000 1.028 118 T CA 0.295 62.391 62.100 -0.006 0.000 1.005 118 T CB 1.471 70.347 68.868 0.013 0.000 1.157 118 T HN 0.132 nan 8.240 nan 0.000 0.550 119 D N 1.786 122.218 120.400 0.053 0.000 2.483 119 D HA 0.153 4.792 4.640 -0.001 0.000 0.220 119 D C 1.603 177.977 176.300 0.124 0.000 1.173 119 D CA -0.388 53.652 54.000 0.067 0.000 0.964 119 D CB -0.161 40.656 40.800 0.029 0.000 1.046 119 D HN 0.342 nan 8.370 nan 0.000 0.517 120 V N 1.638 121.672 119.914 0.200 0.000 3.026 120 V HA -0.194 3.925 4.120 -0.001 0.000 0.265 120 V C 2.014 178.297 176.094 0.315 0.000 1.121 120 V CA 1.241 63.761 62.300 0.366 0.000 1.142 120 V CB -0.859 31.164 31.823 0.333 0.000 0.730 120 V HN 0.378 nan 8.190 nan 0.000 0.503 121 Q N 1.759 121.665 119.800 0.177 0.000 2.291 121 Q HA -0.039 4.301 4.340 -0.001 0.000 0.206 121 Q C 2.087 178.139 176.000 0.087 0.000 0.976 121 Q CA 1.912 57.794 55.803 0.133 0.000 0.875 121 Q CB -0.704 28.085 28.738 0.084 0.000 0.927 121 Q HN 0.732 nan 8.270 nan 0.000 0.450 122 A N -0.856 121.972 122.820 0.014 0.000 2.019 122 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 122 A C 1.502 178.962 177.584 -0.207 0.000 1.164 122 A CA 1.066 53.020 52.037 -0.139 0.000 0.644 122 A CB -1.019 17.824 19.000 -0.262 0.000 0.805 122 A HN 0.660 nan 8.150 nan 0.000 0.449 123 W N 0.143 121.495 121.300 0.086 0.000 2.611 123 W HA 0.069 4.729 4.660 -0.000 0.000 0.251 123 W C 1.531 178.099 176.519 0.082 0.000 1.265 123 W CA 0.875 58.282 57.345 0.102 0.000 1.295 123 W CB -0.106 29.434 29.460 0.133 0.000 1.129 123 W HN 0.500 nan 8.180 nan 0.000 0.630 124 I N -1.872 118.821 120.570 0.206 0.000 4.009 124 I HA 0.335 4.504 4.170 -0.001 0.000 0.331 124 I C 0.927 177.087 176.117 0.072 0.000 1.462 124 I CA -0.657 60.727 61.300 0.140 0.000 1.117 124 I CB -0.364 37.717 38.000 0.135 0.000 1.091 124 I HN -0.295 nan 8.210 nan 0.000 0.410 125 R N 2.153 122.673 120.500 0.034 0.000 2.522 125 R HA 0.283 4.622 4.340 -0.001 0.000 0.284 125 R C 1.244 177.548 176.300 0.006 0.000 1.032 125 R CA 1.412 57.514 56.100 0.002 0.000 1.049 125 R CB 0.342 30.617 30.300 -0.042 0.000 0.956 125 R HN 0.594 nan 8.270 nan 0.000 0.422 126 G N 2.489 111.294 108.800 0.008 0.000 2.179 126 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 126 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 126 G C 0.772 175.681 174.900 0.016 0.000 0.977 126 G CA 0.285 45.390 45.100 0.008 0.000 0.641 126 G HN 0.693 nan 8.290 nan 0.000 0.533 127 c N 0.374 118.989 118.600 0.025 0.000 2.504 127 c HA 0.278 4.848 4.570 -0.001 0.000 0.279 127 c C 1.744 175.848 174.090 0.023 0.000 1.358 127 c CA 0.470 56.815 56.329 0.027 0.000 1.747 127 c CB -0.636 41.897 42.510 0.039 0.000 2.037 127 c HN 0.679 nan 8.230 nan 0.000 0.503 128 R N 0.663 121.178 120.500 0.024 0.000 3.109 128 R HA -0.185 4.155 4.340 -0.001 0.000 0.241 128 R C -0.367 175.945 176.300 0.020 0.000 0.882 128 R CA 0.158 56.271 56.100 0.021 0.000 0.604 128 R CB -1.933 28.376 30.300 0.015 0.000 1.040 128 R HN 0.591 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.238 121.223 0.025 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.075 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502