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 2hth_1_B DATA FIRST_RESID 3 DATA SEQUENCE RFVWTSGLLE INETLVIQQR GVRIYDGEEK IKFDAGTLLL STHRLIWRDQ DATA SEQUENCE KNHECCMAIL LSQIVFIEEQ AAGIGKSAKI VVHLHPAPPN KEPGPFQSSK DATA SEQUENCE NSYIKLSFKE HGQIEFYRRL SEEMTQRRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.240 176.300 -0.100 0.000 0.893 3 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 3 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 4 F N 2.767 122.707 119.950 -0.017 0.000 2.412 4 F HA 0.332 4.859 4.527 0.000 0.000 0.348 4 F C 1.045 176.856 175.800 0.018 0.000 1.102 4 F CA -0.424 57.569 58.000 -0.011 0.000 1.196 4 F CB 1.190 40.169 39.000 -0.035 0.000 1.144 4 F HN -0.245 nan 8.300 nan 0.000 0.541 5 V N 1.321 121.335 119.914 0.168 0.000 2.919 5 V HA 0.488 4.608 4.120 0.000 0.000 0.316 5 V C -0.887 175.334 176.094 0.211 0.000 1.077 5 V CA -1.366 61.033 62.300 0.164 0.000 0.977 5 V CB 1.389 33.272 31.823 0.101 0.000 1.039 5 V HN 0.839 nan 8.190 nan 0.000 0.441 6 W N 2.411 123.750 121.300 0.065 0.000 2.193 6 W HA 0.537 5.197 4.660 0.000 0.000 0.338 6 W C 0.151 176.700 176.519 0.049 0.000 1.310 6 W CA 1.215 58.592 57.345 0.054 0.000 1.243 6 W CB 0.711 30.185 29.460 0.024 0.000 1.165 6 W HN 1.044 nan 8.180 nan 0.000 0.566 7 T N 3.305 117.289 114.554 -0.949 0.000 2.916 7 T HA 0.194 4.544 4.350 0.000 0.000 0.305 7 T C 0.979 174.748 174.700 -1.551 0.000 1.119 7 T CA -0.055 61.386 62.100 -1.098 0.000 1.008 7 T CB 1.207 69.825 68.868 -0.417 0.000 1.129 7 T HN 0.571 nan 8.240 nan 0.000 0.480 8 S N 2.380 117.317 115.700 -1.271 0.000 2.419 8 S HA 0.210 4.680 4.470 0.000 0.000 0.233 8 S C 1.829 176.218 174.600 -0.352 0.000 1.016 8 S CA 1.699 59.502 58.200 -0.662 0.000 0.974 8 S CB -0.601 62.467 63.200 -0.220 0.000 0.786 8 S HN 2.054 nan 8.310 nan 0.000 0.492 9 G N 0.531 109.143 108.800 -0.312 0.000 2.259 9 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 9 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 9 G C 0.020 174.851 174.900 -0.115 0.000 1.001 9 G CA -0.025 44.967 45.100 -0.180 0.000 0.627 9 G HN 0.547 nan 8.290 nan 0.000 0.501 10 L N 1.220 122.379 121.223 -0.106 0.000 2.467 10 L HA 0.482 4.822 4.340 0.000 0.000 0.270 10 L C 0.696 177.526 176.870 -0.067 0.000 1.205 10 L CA -0.788 54.012 54.840 -0.067 0.000 0.828 10 L CB 0.322 42.352 42.059 -0.047 0.000 1.101 10 L HN 0.036 nan 8.230 nan 0.000 0.479 11 L N 2.306 123.499 121.223 -0.049 0.000 2.326 11 L HA 0.243 4.584 4.340 0.000 0.000 0.278 11 L C 0.532 177.364 176.870 -0.064 0.000 1.092 11 L CA -0.082 54.727 54.840 -0.052 0.000 0.810 11 L CB 0.592 42.632 42.059 -0.031 0.000 1.153 11 L HN 0.473 nan 8.230 nan 0.000 0.439 12 E N 2.355 122.497 120.200 -0.096 0.000 2.428 12 E HA 0.006 4.356 4.350 0.000 0.000 0.257 12 E C 1.522 178.065 176.600 -0.095 0.000 1.197 12 E CA 0.033 56.370 56.400 -0.104 0.000 0.974 12 E CB 0.558 30.164 29.700 -0.156 0.000 0.976 12 E HN 0.437 nan 8.360 nan 0.000 0.463 13 I N 0.801 121.329 120.570 -0.070 0.000 2.113 13 I HA -0.323 3.847 4.170 0.000 0.000 0.242 13 I C 1.091 177.185 176.117 -0.037 0.000 1.064 13 I CA 1.350 62.624 61.300 -0.043 0.000 1.320 13 I CB -0.134 37.851 38.000 -0.024 0.000 1.028 13 I HN 0.277 nan 8.210 nan 0.000 0.406 14 N N 1.258 119.925 118.700 -0.055 0.000 2.451 14 N HA 0.089 4.829 4.740 0.000 0.000 0.264 14 N C -0.283 175.241 175.510 0.023 0.000 1.167 14 N CA 0.139 53.193 53.050 0.006 0.000 0.898 14 N CB 0.333 38.858 38.487 0.062 0.000 1.176 14 N HN 0.432 nan 8.380 nan 0.000 0.507 15 E N 0.729 120.887 120.200 -0.069 0.000 2.133 15 E HA 0.274 4.624 4.350 0.000 0.000 0.274 15 E C -0.884 175.747 176.600 0.053 0.000 0.930 15 E CA -0.273 56.112 56.400 -0.026 0.000 0.770 15 E CB 1.143 30.718 29.700 -0.209 0.000 1.104 15 E HN -0.075 nan 8.360 nan 0.000 0.403 16 T N 3.729 118.350 114.554 0.112 0.000 2.888 16 T HA 0.283 4.633 4.350 0.000 0.000 0.284 16 T C -0.556 174.183 174.700 0.065 0.000 1.017 16 T CA -0.652 61.489 62.100 0.068 0.000 1.022 16 T CB 0.979 69.884 68.868 0.062 0.000 1.013 16 T HN 0.371 nan 8.240 nan 0.000 0.465 17 L N 3.834 125.080 121.223 0.038 0.000 2.367 17 L HA 0.301 4.642 4.340 0.000 0.000 0.275 17 L C 0.698 177.577 176.870 0.016 0.000 1.129 17 L CA 0.546 55.403 54.840 0.029 0.000 0.839 17 L CB 0.611 42.683 42.059 0.022 0.000 1.133 17 L HN 0.580 nan 8.230 nan 0.000 0.453 18 V N 5.632 125.545 119.914 -0.002 0.000 2.806 18 V HA 0.330 4.451 4.120 0.000 0.000 0.239 18 V C 0.478 176.537 176.094 -0.057 0.000 1.113 18 V CA 0.546 62.826 62.300 -0.034 0.000 1.137 18 V CB 0.354 32.143 31.823 -0.057 0.000 0.865 18 V HN 0.714 nan 8.190 nan 0.000 0.482 19 I N 0.492 121.017 120.570 -0.075 0.000 2.842 19 I HA 0.409 4.579 4.170 0.000 0.000 0.297 19 I C -1.926 174.226 176.117 0.059 0.000 1.380 19 I CA -0.527 60.739 61.300 -0.057 0.000 1.018 19 I CB 2.257 40.141 38.000 -0.193 0.000 1.311 19 I HN 0.405 nan 8.210 nan 0.000 0.439 20 Q N 5.433 125.319 119.800 0.144 0.000 2.394 20 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 20 Q C -1.502 174.662 176.000 0.274 0.000 1.089 20 Q CA -0.903 55.034 55.803 0.224 0.000 0.812 20 Q CB 2.644 31.450 28.738 0.112 0.000 1.353 20 Q HN 0.491 nan 8.270 nan 0.000 0.438 21 Q N 1.505 121.473 119.800 0.279 0.000 2.263 21 Q HA 0.373 4.713 4.340 0.000 0.000 0.266 21 Q C -1.428 174.604 176.000 0.053 0.000 1.002 21 Q CA -0.398 55.532 55.803 0.211 0.000 0.790 21 Q CB 1.906 30.868 28.738 0.372 0.000 1.272 21 Q HN 0.680 nan 8.270 nan 0.000 0.435 22 R N 1.577 122.096 120.500 0.031 0.000 2.784 22 R HA 0.441 4.781 4.340 0.000 0.000 0.266 22 R C 0.466 176.744 176.300 -0.036 0.000 1.044 22 R CA 1.020 57.100 56.100 -0.035 0.000 1.151 22 R CB 0.343 30.637 30.300 -0.010 0.000 1.037 22 R HN 1.073 nan 8.270 nan 0.000 0.478 23 G N 0.252 109.005 108.800 -0.079 0.000 2.149 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 23 G C -0.258 174.597 174.900 -0.075 0.000 1.018 23 G CA -0.080 44.993 45.100 -0.046 0.000 0.728 23 G HN 0.376 nan 8.290 nan 0.000 0.508 24 V N 0.602 120.440 119.914 -0.127 0.000 2.427 24 V HA 0.652 4.772 4.120 0.000 0.000 0.286 24 V C 0.736 176.859 176.094 0.049 0.000 1.034 24 V CA -0.679 61.486 62.300 -0.226 0.000 0.893 24 V CB 1.535 33.100 31.823 -0.429 0.000 0.982 24 V HN 0.413 nan 8.190 nan 0.000 0.452 25 R N 4.252 124.722 120.500 -0.049 0.000 2.604 25 R HA 0.695 5.036 4.340 0.000 0.000 0.287 25 R C -1.076 175.064 176.300 -0.267 0.000 0.970 25 R CA -0.707 55.344 56.100 -0.082 0.000 0.946 25 R CB 2.139 32.373 30.300 -0.108 0.000 1.127 25 R HN 0.570 nan 8.270 nan 0.000 0.473 26 I N 3.119 123.369 120.570 -0.534 0.000 2.354 26 I HA 0.259 4.429 4.170 0.000 0.000 0.286 26 I C -0.835 175.029 176.117 -0.421 0.000 1.007 26 I CA -0.657 60.347 61.300 -0.493 0.000 1.167 26 I CB 0.800 38.308 38.000 -0.822 0.000 1.320 26 I HN 0.417 nan 8.210 nan 0.000 0.458 27 Y N 3.547 123.780 120.300 -0.112 0.000 2.320 27 Y HA 0.234 4.784 4.550 0.001 0.000 0.324 27 Y C 0.295 176.167 175.900 -0.047 0.000 1.190 27 Y CA -0.387 57.687 58.100 -0.044 0.000 1.215 27 Y CB 0.968 39.426 38.460 -0.003 0.000 1.221 27 Y HN 0.466 nan 8.280 nan 0.000 0.486 28 D N 1.264 121.741 120.400 0.129 0.000 2.373 28 D HA 0.428 5.068 4.640 0.000 0.000 0.227 28 D C 0.737 177.051 176.300 0.023 0.000 1.091 28 D CA 0.860 54.887 54.000 0.046 0.000 0.840 28 D CB 0.544 41.345 40.800 0.001 0.000 1.060 28 D HN 0.762 nan 8.370 nan 0.000 0.502 29 G N 4.501 113.270 108.800 -0.053 0.000 2.686 29 G HA2 -0.347 3.614 3.960 0.000 0.000 0.329 29 G HA3 -0.347 3.614 3.960 0.000 0.000 0.329 29 G C 0.792 175.701 174.900 0.015 0.000 1.187 29 G CA 0.429 45.385 45.100 -0.240 0.000 0.965 29 G HN 0.571 nan 8.290 nan 0.000 0.549 30 E N 1.763 121.961 120.200 -0.004 0.000 2.501 30 E HA 0.171 4.521 4.350 0.000 0.000 0.201 30 E C 0.905 177.508 176.600 0.005 0.000 1.016 30 E CA -0.115 56.308 56.400 0.039 0.000 0.920 30 E CB 0.296 30.024 29.700 0.046 0.000 1.023 30 E HN 0.586 nan 8.360 nan 0.000 0.474 31 E N 1.367 121.591 120.200 0.040 0.000 2.504 31 E HA -0.086 4.264 4.350 0.000 0.000 0.266 31 E C 0.657 177.259 176.600 0.003 0.000 1.239 31 E CA 0.669 57.117 56.400 0.081 0.000 1.064 31 E CB 0.543 30.354 29.700 0.184 0.000 0.996 31 E HN 0.010 nan 8.360 nan 0.000 0.479 32 K N -0.197 120.245 120.400 0.069 0.000 2.919 32 K HA 0.019 4.339 4.320 0.000 0.000 0.104 32 K C -0.782 175.851 176.600 0.057 0.000 1.154 32 K CA 0.259 56.510 56.287 -0.060 0.000 1.013 32 K CB -0.490 31.929 32.500 -0.135 0.000 1.059 32 K HN 0.306 nan 8.250 nan 0.000 0.336 33 I N -2.054 118.593 120.570 0.129 0.000 2.580 33 I HA 0.309 4.479 4.170 0.000 0.000 0.315 33 I C -1.459 174.688 176.117 0.050 0.000 1.539 33 I CA -0.402 60.854 61.300 -0.073 0.000 0.755 33 I CB 0.566 38.450 38.000 -0.194 0.000 1.928 33 I HN 0.042 nan 8.210 nan 0.000 0.658 34 K N 0.930 121.485 120.400 0.259 0.000 2.636 34 K HA 0.526 4.847 4.320 0.000 0.000 0.286 34 K C -1.252 175.413 176.600 0.108 0.000 1.100 34 K CA -0.409 56.077 56.287 0.332 0.000 0.991 34 K CB 1.988 34.606 32.500 0.197 0.000 1.323 34 K HN 0.147 nan 8.250 nan 0.000 0.478 35 F N 0.298 120.046 119.950 -0.336 0.000 1.752 35 F HA 0.150 4.677 4.527 0.000 0.000 0.241 35 F C -0.318 175.200 175.800 -0.471 0.000 1.241 35 F CA 0.121 57.898 58.000 -0.372 0.000 1.308 35 F CB 0.240 39.049 39.000 -0.318 0.000 1.944 35 F HN 0.427 nan 8.300 nan 0.000 0.212 36 D N 1.350 121.361 120.400 -0.650 0.000 2.384 36 D HA 0.542 5.182 4.640 0.000 0.000 0.244 36 D C -0.699 175.468 176.300 -0.221 0.000 1.251 36 D CA 0.856 54.502 54.000 -0.591 0.000 0.961 36 D CB 1.344 41.889 40.800 -0.426 0.000 1.116 36 D HN 0.435 nan 8.370 nan 0.000 0.484 37 A N -0.106 122.830 122.820 0.195 0.000 2.375 37 A HA 0.733 5.053 4.320 0.000 0.000 0.295 37 A C -0.098 177.522 177.584 0.060 0.000 1.066 37 A CA 0.217 52.393 52.037 0.232 0.000 0.722 37 A CB 1.354 20.396 19.000 0.069 0.000 1.206 37 A HN 0.595 nan 8.150 nan 0.000 0.435 38 G N -0.127 108.566 108.800 -0.179 0.000 2.321 38 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 38 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 38 G C -0.880 173.573 174.900 -0.744 0.000 1.287 38 G CA -0.298 44.330 45.100 -0.786 0.000 0.846 38 G HN 0.700 nan 8.290 nan 0.000 0.508 39 T N 0.909 115.032 114.554 -0.719 0.000 2.749 39 T HA 0.458 4.808 4.350 0.000 0.000 0.295 39 T C -0.253 174.224 174.700 -0.373 0.000 0.936 39 T CA 0.051 61.905 62.100 -0.409 0.000 1.060 39 T CB 0.976 69.683 68.868 -0.267 0.000 0.904 39 T HN 0.476 nan 8.240 nan 0.000 0.500 40 L N 5.573 126.710 121.223 -0.144 0.000 2.275 40 L HA 0.556 4.896 4.340 0.000 0.000 0.288 40 L C -1.183 175.811 176.870 0.207 0.000 1.046 40 L CA -0.376 54.490 54.840 0.043 0.000 0.805 40 L CB 0.548 42.565 42.059 -0.070 0.000 1.193 40 L HN 0.489 nan 8.230 nan 0.000 0.426 41 L N 5.770 127.130 121.223 0.228 0.000 2.341 41 L HA 0.551 4.891 4.340 0.000 0.000 0.278 41 L C -0.782 176.253 176.870 0.275 0.000 1.005 41 L CA -0.473 54.508 54.840 0.234 0.000 0.818 41 L CB 1.644 43.769 42.059 0.110 0.000 1.259 41 L HN 0.461 nan 8.230 nan 0.000 0.418 42 L N 2.928 124.276 121.223 0.209 0.000 2.296 42 L HA 0.796 5.136 4.340 0.000 0.000 0.286 42 L C 0.198 177.093 176.870 0.043 0.000 1.023 42 L CA 0.337 55.233 54.840 0.094 0.000 0.812 42 L CB 1.413 43.392 42.059 -0.134 0.000 1.223 42 L HN 0.798 nan 8.230 nan 0.000 0.421 43 S N 1.319 117.058 115.700 0.066 0.000 2.801 43 S HA 0.465 4.935 4.470 0.000 0.000 0.312 43 S C 1.041 175.707 174.600 0.110 0.000 1.112 43 S CA 0.124 58.374 58.200 0.082 0.000 0.943 43 S CB 0.890 64.150 63.200 0.100 0.000 1.269 43 S HN 0.751 nan 8.310 nan 0.000 0.558 44 T N -1.811 112.850 114.554 0.178 0.000 2.962 44 T HA -0.015 4.335 4.350 0.000 0.000 0.270 44 T C 0.939 175.716 174.700 0.127 0.000 1.088 44 T CA 1.516 63.717 62.100 0.167 0.000 1.127 44 T CB -0.612 68.367 68.868 0.185 0.000 0.883 44 T HN 0.767 nan 8.240 nan 0.000 0.493 45 H N -0.036 119.092 119.070 0.098 0.000 3.058 45 H HA 0.532 5.088 4.556 0.000 0.000 0.258 45 H C 0.644 175.883 175.328 -0.148 0.000 1.015 45 H CA -0.281 55.784 56.048 0.029 0.000 1.210 45 H CB 0.737 30.523 29.762 0.039 0.000 1.481 45 H HN 0.196 nan 8.280 nan 0.000 0.492 46 R N 0.233 120.753 120.500 0.033 0.000 2.680 46 R HA 0.359 4.699 4.340 0.000 0.000 0.269 46 R C -1.747 174.568 176.300 0.025 0.000 1.026 46 R CA -1.145 54.940 56.100 -0.025 0.000 0.889 46 R CB 2.441 32.742 30.300 0.002 0.000 1.241 46 R HN -0.090 nan 8.270 nan 0.000 0.463 47 L N 3.179 124.420 121.223 0.031 0.000 2.265 47 L HA 0.505 4.845 4.340 0.000 0.000 0.289 47 L C -1.015 175.975 176.870 0.200 0.000 1.033 47 L CA -0.056 54.871 54.840 0.144 0.000 0.814 47 L CB 1.062 43.218 42.059 0.161 0.000 1.203 47 L HN 0.454 nan 8.230 nan 0.000 0.423 48 I N 4.805 125.503 120.570 0.212 0.000 2.404 48 I HA 0.309 4.479 4.170 0.000 0.000 0.293 48 I C -0.818 175.451 176.117 0.253 0.000 0.992 48 I CA -0.457 60.969 61.300 0.209 0.000 1.149 48 I CB 1.349 39.401 38.000 0.086 0.000 1.315 48 I HN 0.617 nan 8.210 nan 0.000 0.446 49 W N 7.554 128.884 121.300 0.050 0.000 2.570 49 W HA 0.641 5.301 4.660 0.000 0.000 0.337 49 W C -1.223 175.238 176.519 -0.097 0.000 1.067 49 W CA -0.897 56.405 57.345 -0.071 0.000 1.229 49 W CB 1.797 31.122 29.460 -0.224 0.000 1.355 49 W HN 0.508 nan 8.180 nan 0.000 0.555 50 R N 4.663 124.653 120.500 -0.850 0.000 2.512 50 R HA 0.109 4.449 4.340 0.000 0.000 0.291 50 R C -1.252 174.508 176.300 -0.900 0.000 1.097 50 R CA -0.513 55.212 56.100 -0.625 0.000 0.940 50 R CB 1.111 31.208 30.300 -0.339 0.000 1.198 50 R HN 0.546 nan 8.270 nan 0.000 0.429 51 D N 2.227 122.266 120.400 -0.602 0.000 2.423 51 D HA -0.035 4.605 4.640 0.000 0.000 0.238 51 D C -0.333 175.793 176.300 -0.289 0.000 1.142 51 D CA 0.408 54.169 54.000 -0.399 0.000 0.884 51 D CB 1.125 41.883 40.800 -0.070 0.000 1.199 51 D HN 0.304 nan 8.370 nan 0.000 0.438 52 Q N 2.635 122.291 119.800 -0.240 0.000 2.286 52 Q HA -0.016 4.324 4.340 0.000 0.000 0.290 52 Q C 0.360 176.302 176.000 -0.097 0.000 1.049 52 Q CA 0.661 56.367 55.803 -0.161 0.000 0.923 52 Q CB 0.550 29.216 28.738 -0.120 0.000 1.183 52 Q HN 0.622 nan 8.270 nan 0.000 0.383 53 K N 1.311 121.671 120.400 -0.068 0.000 3.274 53 K HA -0.344 3.976 4.320 0.000 0.000 0.300 53 K C 0.252 176.844 176.600 -0.013 0.000 1.230 53 K CA 0.897 57.161 56.287 -0.039 0.000 0.884 53 K CB -1.098 31.380 32.500 -0.036 0.000 1.242 53 K HN 0.946 nan 8.250 nan 0.000 0.467 54 N N -0.126 118.560 118.700 -0.024 0.000 6.260 54 N HA -0.295 4.445 4.740 0.000 0.000 0.382 54 N C -0.494 175.082 175.510 0.110 0.000 0.928 54 N CA 2.216 55.274 53.050 0.014 0.000 1.195 54 N CB -0.369 38.136 38.487 0.031 0.000 0.819 54 N HN 0.543 nan 8.380 nan 0.000 0.400 55 H N -0.104 118.966 119.070 -0.001 0.000 3.483 55 H HA -0.014 4.542 4.556 0.000 0.000 0.364 55 H C -1.155 174.189 175.328 0.026 0.000 1.117 55 H CA 1.464 57.523 56.048 0.018 0.000 1.153 55 H CB -0.963 28.801 29.762 0.003 0.000 1.523 55 H HN 0.670 nan 8.280 nan 0.000 0.395 56 E N 4.108 124.264 120.200 -0.073 0.000 3.969 56 E HA 0.357 4.707 4.350 0.000 0.000 0.392 56 E C -0.897 175.749 176.600 0.077 0.000 1.040 56 E CA -0.074 56.314 56.400 -0.020 0.000 0.784 56 E CB -0.318 29.341 29.700 -0.068 0.000 1.278 56 E HN 1.324 nan 8.360 nan 0.000 0.515 57 C N 1.066 120.478 119.300 0.186 0.000 0.923 57 C HA -0.084 4.376 4.460 0.000 0.000 0.148 57 C C 0.244 175.248 174.990 0.023 0.000 0.362 57 C CA -1.000 58.072 59.018 0.091 0.000 2.023 57 C CB -2.825 24.953 27.740 0.063 0.000 2.784 57 C HN 0.776 nan 8.230 nan 0.000 0.900 58 C N 6.746 125.915 119.300 -0.218 0.000 2.349 58 C HA 0.936 5.396 4.460 0.000 0.000 0.361 58 C C 0.579 175.489 174.990 -0.132 0.000 1.189 58 C CA -0.548 58.372 59.018 -0.164 0.000 2.155 58 C CB 1.411 29.034 27.740 -0.196 0.000 2.336 58 C HN 0.969 nan 8.230 nan 0.000 0.540 59 M N 2.049 121.691 119.600 0.071 0.000 2.383 59 M HA 0.662 5.142 4.480 0.000 0.000 0.325 59 M C -0.231 176.307 176.300 0.396 0.000 1.092 59 M CA -0.213 55.213 55.300 0.210 0.000 0.961 59 M CB 1.266 33.962 32.600 0.159 0.000 1.672 59 M HN 0.861 nan 8.290 nan 0.000 0.438 60 A N 3.758 126.806 122.820 0.381 0.000 2.515 60 A HA 0.950 5.271 4.320 0.000 0.000 0.298 60 A C -1.023 176.485 177.584 -0.127 0.000 1.059 60 A CA -0.753 51.409 52.037 0.209 0.000 0.698 60 A CB 1.731 20.761 19.000 0.049 0.000 1.289 60 A HN 0.904 nan 8.150 nan 0.000 0.404 61 I N -0.764 119.600 120.570 -0.343 0.000 2.646 61 I HA 0.700 4.871 4.170 0.000 0.000 0.299 61 I C -0.752 175.216 176.117 -0.249 0.000 1.036 61 I CA -0.986 60.055 61.300 -0.432 0.000 1.074 61 I CB 1.609 39.186 38.000 -0.706 0.000 1.258 61 I HN 0.528 nan 8.210 nan 0.000 0.430 62 L N 4.264 125.348 121.223 -0.233 0.000 2.439 62 L HA 0.245 4.585 4.340 0.000 0.000 0.269 62 L C 1.105 177.760 176.870 -0.358 0.000 1.179 62 L CA -0.329 54.355 54.840 -0.261 0.000 0.828 62 L CB 1.100 43.020 42.059 -0.232 0.000 1.106 62 L HN 0.743 nan 8.230 nan 0.000 0.467 63 L N 1.180 122.065 121.223 -0.563 0.000 2.217 63 L HA -0.133 4.207 4.340 0.000 0.000 0.211 63 L C 2.477 178.879 176.870 -0.781 0.000 1.107 63 L CA 0.961 55.384 54.840 -0.695 0.000 0.783 63 L CB -0.318 41.212 42.059 -0.881 0.000 0.919 63 L HN 0.893 nan 8.230 nan 0.000 0.442 64 S N -0.977 114.151 115.700 -0.954 0.000 2.537 64 S HA -0.216 4.254 4.470 0.000 0.000 0.240 64 S C 1.633 176.219 174.600 -0.023 0.000 0.981 64 S CA 0.825 58.820 58.200 -0.341 0.000 0.948 64 S CB -0.262 62.813 63.200 -0.208 0.000 0.759 64 S HN 0.523 nan 8.310 nan 0.000 0.531 65 Q N -0.041 119.698 119.800 -0.101 0.000 2.360 65 Q HA 0.390 4.730 4.340 0.000 0.000 0.202 65 Q C -0.294 175.680 176.000 -0.043 0.000 0.915 65 Q CA 0.072 55.894 55.803 0.031 0.000 0.943 65 Q CB 0.198 28.900 28.738 -0.059 0.000 1.064 65 Q HN 0.615 nan 8.270 nan 0.000 0.511 66 I N 0.737 121.253 120.570 -0.090 0.000 2.315 66 I HA 0.023 4.193 4.170 0.000 0.000 0.291 66 I C 1.008 177.037 176.117 -0.146 0.000 1.006 66 I CA -0.360 60.884 61.300 -0.093 0.000 1.265 66 I CB 1.568 39.549 38.000 -0.033 0.000 1.387 66 I HN -0.083 nan 8.210 nan 0.000 0.475 67 V N 6.716 126.488 119.914 -0.236 0.000 2.346 67 V HA -0.012 4.108 4.120 0.000 0.000 0.244 67 V C 0.249 176.427 176.094 0.140 0.000 1.037 67 V CA 1.104 63.287 62.300 -0.194 0.000 1.029 67 V CB -0.469 31.252 31.823 -0.171 0.000 0.663 67 V HN 0.653 nan 8.190 nan 0.000 0.454 68 F N -0.235 119.724 119.950 0.014 0.000 2.725 68 F HA 0.648 5.175 4.527 0.001 0.000 0.309 68 F C -1.311 174.599 175.800 0.183 0.000 1.132 68 F CA -1.855 56.178 58.000 0.055 0.000 0.957 68 F CB 1.484 40.449 39.000 -0.057 0.000 1.286 68 F HN 0.063 nan 8.300 nan 0.000 0.440 69 I N 1.595 121.749 120.570 -0.694 0.000 2.934 69 I HA 0.864 5.034 4.170 0.000 0.000 0.306 69 I C -1.644 174.089 176.117 -0.640 0.000 1.110 69 I CA -0.655 60.407 61.300 -0.397 0.000 1.019 69 I CB 2.463 40.418 38.000 -0.074 0.000 1.227 69 I HN 0.804 nan 8.210 nan 0.000 0.434 70 E N 1.925 122.051 120.200 -0.125 0.000 2.437 70 E HA 0.501 4.851 4.350 0.000 0.000 0.280 70 E C -1.809 174.756 176.600 -0.058 0.000 1.044 70 E CA -1.000 55.380 56.400 -0.033 0.000 0.826 70 E CB 1.970 31.707 29.700 0.062 0.000 1.358 70 E HN 0.734 nan 8.360 nan 0.000 0.459 71 E N 0.449 120.534 120.200 -0.192 0.000 2.202 71 E HA 0.306 4.656 4.350 0.000 0.000 0.272 71 E C -1.001 175.523 176.600 -0.126 0.000 0.951 71 E CA -0.760 55.481 56.400 -0.265 0.000 0.813 71 E CB 2.175 31.600 29.700 -0.457 0.000 1.151 71 E HN 0.331 nan 8.360 nan 0.000 0.398 72 Q N 1.061 120.802 119.800 -0.099 0.000 2.356 72 Q HA 0.531 4.872 4.340 0.000 0.000 0.270 72 Q C -1.454 174.512 176.000 -0.057 0.000 1.058 72 Q CA -0.840 54.926 55.803 -0.063 0.000 0.802 72 Q CB 1.923 30.629 28.738 -0.054 0.000 1.303 72 Q HN 0.684 nan 8.270 nan 0.000 0.444 73 A N 2.086 124.879 122.820 -0.045 0.000 2.492 73 A HA 0.426 4.746 4.320 0.000 0.000 0.254 73 A C 0.329 177.894 177.584 -0.031 0.000 1.091 73 A CA 0.444 52.459 52.037 -0.038 0.000 0.768 73 A CB 0.173 19.156 19.000 -0.029 0.000 1.028 73 A HN 0.750 nan 8.150 nan 0.000 0.498 74 A N 3.661 126.466 122.820 -0.025 0.000 3.052 74 A HA 0.479 4.799 4.320 0.000 0.000 0.266 74 A C 1.656 179.231 177.584 -0.015 0.000 1.855 74 A CA 0.826 52.849 52.037 -0.023 0.000 1.473 74 A CB -1.689 17.301 19.000 -0.017 0.000 1.038 74 A HN 2.743 nan 8.150 nan 0.000 0.619 75 G N 0.927 109.717 108.800 -0.017 0.000 2.629 75 G HA2 -0.335 3.625 3.960 0.000 0.000 0.313 75 G HA3 -0.335 3.625 3.960 0.000 0.000 0.313 75 G C 0.442 175.338 174.900 -0.007 0.000 1.217 75 G CA 0.708 45.800 45.100 -0.013 0.000 0.994 75 G HN 1.054 nan 8.290 nan 0.000 0.549 76 I N 2.833 123.401 120.570 -0.004 0.000 3.478 76 I HA 0.504 4.674 4.170 0.000 0.000 0.347 76 I C 1.535 177.656 176.117 0.007 0.000 1.443 76 I CA 0.259 61.560 61.300 0.001 0.000 1.097 76 I CB -0.102 37.899 38.000 0.001 0.000 1.598 76 I HN 0.610 nan 8.210 nan 0.000 0.474 77 G N 1.336 110.141 108.800 0.009 0.000 3.380 77 G HA2 0.268 4.228 3.960 0.000 0.000 0.188 77 G HA3 0.268 4.228 3.960 0.000 0.000 0.188 77 G C 0.893 175.815 174.900 0.037 0.000 1.892 77 G CA 0.065 45.177 45.100 0.020 0.000 0.912 77 G HN 0.256 nan 8.290 nan 0.000 0.609 78 K N -1.492 118.939 120.400 0.052 0.000 2.567 78 K HA 0.246 4.567 4.320 0.000 0.000 0.199 78 K C -0.204 176.445 176.600 0.082 0.000 1.412 78 K CA 0.599 56.942 56.287 0.094 0.000 1.020 78 K CB 1.135 33.752 32.500 0.196 0.000 1.487 78 K HN 0.471 nan 8.250 nan 0.000 0.531 79 S N 0.107 115.836 115.700 0.048 0.000 2.543 79 S HA 0.671 5.141 4.470 0.000 0.000 0.273 79 S C -0.864 173.739 174.600 0.005 0.000 1.152 79 S CA -1.001 57.216 58.200 0.028 0.000 0.910 79 S CB 1.773 65.006 63.200 0.054 0.000 1.105 79 S HN 0.176 nan 8.310 nan 0.000 0.465 80 A N 2.653 125.456 122.820 -0.029 0.000 2.406 80 A HA 0.539 4.859 4.320 0.000 0.000 0.243 80 A C 0.234 177.820 177.584 0.003 0.000 1.082 80 A CA -0.319 51.691 52.037 -0.044 0.000 0.786 80 A CB -0.032 18.901 19.000 -0.111 0.000 1.029 80 A HN 0.843 nan 8.150 nan 0.000 0.495 81 K N 0.655 121.063 120.400 0.013 0.000 2.218 81 K HA 0.419 4.739 4.320 0.000 0.000 0.276 81 K C -0.746 175.882 176.600 0.047 0.000 1.022 81 K CA 0.150 56.482 56.287 0.075 0.000 0.946 81 K CB 0.934 33.461 32.500 0.045 0.000 1.000 81 K HN 0.565 nan 8.250 nan 0.000 0.468 82 I N 2.959 123.624 120.570 0.158 0.000 2.371 82 I HA 0.112 4.282 4.170 0.000 0.000 0.290 82 I C -0.385 175.794 176.117 0.104 0.000 1.028 82 I CA -0.857 60.532 61.300 0.147 0.000 1.345 82 I CB 1.129 39.330 38.000 0.334 0.000 1.407 82 I HN 0.174 nan 8.210 nan 0.000 0.501 83 V N 7.514 127.448 119.914 0.033 0.000 2.398 83 V HA 0.312 4.433 4.120 0.000 0.000 0.286 83 V C 0.054 176.110 176.094 -0.064 0.000 1.026 83 V CA -0.637 61.624 62.300 -0.064 0.000 0.868 83 V CB 1.747 33.442 31.823 -0.214 0.000 0.982 83 V HN 0.409 nan 8.190 nan 0.000 0.443 84 V N 4.936 124.818 119.914 -0.053 0.000 2.384 84 V HA 0.413 4.533 4.120 0.000 0.000 0.287 84 V C -0.185 175.895 176.094 -0.023 0.000 1.020 84 V CA -0.690 61.619 62.300 0.015 0.000 0.850 84 V CB 1.114 32.983 31.823 0.077 0.000 0.987 84 V HN 0.807 nan 8.190 nan 0.000 0.436 85 H N 5.514 124.668 119.070 0.141 0.000 2.552 85 H HA 0.503 5.059 4.556 0.001 0.000 0.311 85 H C -0.606 174.768 175.328 0.075 0.000 1.071 85 H CA -0.331 55.826 56.048 0.183 0.000 1.307 85 H CB 1.714 31.615 29.762 0.232 0.000 1.416 85 H HN 0.447 nan 8.280 nan 0.000 0.464 86 L N 3.635 124.950 121.223 0.153 0.000 2.322 86 L HA 0.209 4.549 4.340 0.000 0.000 0.279 86 L C 0.761 177.670 176.870 0.066 0.000 1.036 86 L CA -0.904 53.966 54.840 0.050 0.000 0.807 86 L CB 0.956 43.035 42.059 0.033 0.000 1.226 86 L HN 0.526 nan 8.230 nan 0.000 0.433 87 H N 2.398 121.514 119.070 0.076 0.000 2.948 87 H HA 0.104 4.660 4.556 0.000 0.000 0.351 87 H C -2.048 173.302 175.328 0.037 0.000 1.079 87 H CA -1.038 55.044 56.048 0.057 0.000 1.407 87 H CB 0.339 30.124 29.762 0.038 0.000 1.373 87 H HN 0.361 nan 8.280 nan 0.000 0.605 88 P HA 0.226 nan 4.420 nan 0.000 0.278 88 P C -0.204 177.131 177.300 0.058 0.000 1.258 88 P CA -0.509 62.645 63.100 0.090 0.000 0.811 88 P CB 0.975 32.719 31.700 0.073 0.000 1.063 89 A N 2.135 124.974 122.820 0.033 0.000 2.668 89 A HA 0.548 4.869 4.320 0.000 0.000 0.223 89 A C -1.677 175.910 177.584 0.005 0.000 1.896 89 A CA 0.118 52.164 52.037 0.015 0.000 0.922 89 A CB -2.045 16.961 19.000 0.010 0.000 1.713 89 A HN 0.668 nan 8.150 nan 0.000 0.750 90 P HA 0.690 nan 4.420 nan 0.000 0.305 90 P C -2.847 174.446 177.300 -0.012 0.000 1.255 90 P CA -0.829 62.266 63.100 -0.009 0.000 1.219 90 P CB 0.943 32.636 31.700 -0.012 0.000 1.825 91 P HA -0.232 nan 4.420 nan 0.000 0.299 91 P C -0.455 176.835 177.300 -0.018 0.000 1.970 91 P CA 0.246 63.333 63.100 -0.022 0.000 1.766 91 P CB -0.748 30.941 31.700 -0.018 0.000 0.237 92 N N 1.027 119.717 118.700 -0.015 0.000 2.976 92 N HA 0.206 4.946 4.740 0.000 0.000 0.255 92 N C -0.826 174.673 175.510 -0.018 0.000 1.312 92 N CA 0.007 53.048 53.050 -0.016 0.000 0.897 92 N CB -0.366 38.114 38.487 -0.011 0.000 1.184 92 N HN 0.521 nan 8.380 nan 0.000 0.497 93 K N 1.646 122.031 120.400 -0.025 0.000 7.265 93 K HA -0.215 4.106 4.320 0.000 0.000 0.656 93 K C -0.541 176.045 176.600 -0.023 0.000 2.578 93 K CA 0.819 57.090 56.287 -0.027 0.000 1.945 93 K CB -0.034 32.453 32.500 -0.021 0.000 2.193 93 K HN 0.581 nan 8.250 nan 0.000 0.248 94 E N -0.299 119.885 120.200 -0.027 0.000 3.609 94 E HA -0.146 4.204 4.350 0.000 0.000 0.133 94 E C -1.279 175.310 176.600 -0.018 0.000 0.731 94 E CA 1.165 57.554 56.400 -0.019 0.000 2.973 94 E CB -2.137 27.557 29.700 -0.012 0.000 1.282 94 E HN 0.668 nan 8.360 nan 0.000 0.735 95 P HA 0.017 nan 4.420 nan 0.000 0.205 95 P C 1.337 178.633 177.300 -0.006 0.000 1.193 95 P CA 2.233 65.327 63.100 -0.009 0.000 0.929 95 P CB -0.414 31.281 31.700 -0.008 0.000 0.772 96 G N -1.405 107.382 108.800 -0.022 0.000 2.692 96 G HA2 0.116 4.076 3.960 0.000 0.000 0.209 96 G HA3 0.116 4.076 3.960 0.000 0.000 0.209 96 G C -1.032 173.856 174.900 -0.021 0.000 1.166 96 G CA 0.358 45.429 45.100 -0.049 0.000 0.844 96 G HN 0.333 nan 8.290 nan 0.000 0.596 97 P HA 0.367 nan 4.420 nan 0.000 0.190 97 P C -0.715 176.529 177.300 -0.093 0.000 1.151 97 P CA -0.095 63.022 63.100 0.029 0.000 0.838 97 P CB 0.412 32.215 31.700 0.171 0.000 0.704 98 F N 0.052 120.004 119.950 0.004 0.000 2.467 98 F HA 0.371 4.898 4.527 0.000 0.000 0.336 98 F C 1.693 177.496 175.800 0.004 0.000 1.123 98 F CA -0.344 57.658 58.000 0.005 0.000 0.964 98 F CB 2.040 41.043 39.000 0.005 0.000 1.136 98 F HN -0.046 nan 8.300 nan 0.000 0.447 99 Q N 0.744 120.617 119.800 0.122 0.000 2.424 99 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 99 Q C 2.008 178.062 176.000 0.089 0.000 0.933 99 Q CA 0.372 56.221 55.803 0.078 0.000 0.929 99 Q CB 0.326 29.085 28.738 0.036 0.000 1.037 99 Q HN 0.718 nan 8.270 nan 0.000 0.511 100 S N 0.135 115.914 115.700 0.131 0.000 2.423 100 S HA -0.037 4.433 4.470 0.000 0.000 0.231 100 S C 1.220 175.862 174.600 0.070 0.000 1.014 100 S CA 0.664 58.924 58.200 0.101 0.000 0.965 100 S CB 0.147 63.419 63.200 0.120 0.000 0.785 100 S HN 0.160 nan 8.310 nan 0.000 0.495 101 S N 0.812 116.557 115.700 0.074 0.000 2.519 101 S HA 0.385 4.855 4.470 0.000 0.000 0.245 101 S C 0.579 175.195 174.600 0.026 0.000 1.152 101 S CA -0.481 57.742 58.200 0.038 0.000 1.175 101 S CB 0.235 63.452 63.200 0.028 0.000 0.829 101 S HN 0.402 nan 8.310 nan 0.000 0.472 102 K N 1.055 121.464 120.400 0.015 0.000 2.585 102 K HA 0.107 4.427 4.320 0.000 0.000 0.210 102 K C -0.736 175.830 176.600 -0.058 0.000 1.504 102 K CA 0.006 56.287 56.287 -0.009 0.000 1.029 102 K CB 0.431 32.937 32.500 0.009 0.000 1.332 102 K HN 0.534 nan 8.250 nan 0.000 0.569 103 N N 0.302 118.964 118.700 -0.064 0.000 4.097 103 N HA -0.195 4.545 4.740 0.000 0.000 0.320 103 N C -0.377 174.992 175.510 -0.235 0.000 2.129 103 N CA 0.842 53.792 53.050 -0.166 0.000 3.096 103 N CB -1.012 37.304 38.487 -0.285 0.000 0.264 103 N HN -0.013 nan 8.380 nan 0.000 0.848 104 S N 0.458 116.016 115.700 -0.237 0.000 3.022 104 S HA 0.335 4.805 4.470 0.000 0.000 0.247 104 S C -1.506 173.136 174.600 0.070 0.000 0.845 104 S CA -0.300 57.875 58.200 -0.042 0.000 1.104 104 S CB -0.603 62.641 63.200 0.074 0.000 1.228 104 S HN 0.789 nan 8.310 nan 0.000 0.532 105 Y N -0.283 120.020 120.300 0.005 0.000 2.615 105 Y HA 0.818 5.368 4.550 0.000 0.000 0.341 105 Y C -0.847 175.023 175.900 -0.050 0.000 1.089 105 Y CA -1.638 56.412 58.100 -0.083 0.000 1.049 105 Y CB 0.912 39.188 38.460 -0.308 0.000 1.296 105 Y HN 0.143 nan 8.280 nan 0.000 0.470 106 I N -0.692 120.001 120.570 0.205 0.000 3.002 106 I HA 0.720 4.890 4.170 0.000 0.000 0.310 106 I C -1.524 174.690 176.117 0.161 0.000 1.087 106 I CA -1.414 59.982 61.300 0.160 0.000 1.017 106 I CB 2.715 40.789 38.000 0.123 0.000 1.226 106 I HN 0.614 nan 8.210 nan 0.000 0.443 107 K N 4.523 125.012 120.400 0.149 0.000 2.376 107 K HA 0.574 4.894 4.320 0.000 0.000 0.257 107 K C -1.469 175.195 176.600 0.106 0.000 0.939 107 K CA -0.617 55.749 56.287 0.132 0.000 0.809 107 K CB 2.507 35.097 32.500 0.150 0.000 1.121 107 K HN 0.554 nan 8.250 nan 0.000 0.425 108 L N 2.739 124.009 121.223 0.078 0.000 2.257 108 L HA 0.277 4.617 4.340 0.000 0.000 0.290 108 L C 0.340 177.226 176.870 0.026 0.000 1.044 108 L CA -0.592 54.233 54.840 -0.026 0.000 0.810 108 L CB 1.066 43.090 42.059 -0.059 0.000 1.193 108 L HN 0.621 nan 8.230 nan 0.000 0.425 109 S N 2.213 117.902 115.700 -0.019 0.000 2.475 109 S HA 0.644 5.114 4.470 0.000 0.000 0.298 109 S C -0.735 173.807 174.600 -0.097 0.000 1.119 109 S CA -0.616 57.627 58.200 0.071 0.000 1.085 109 S CB 0.973 64.282 63.200 0.183 0.000 1.028 109 S HN 0.344 nan 8.310 nan 0.000 0.489 110 F N 2.508 122.441 119.950 -0.029 0.000 2.293 110 F HA 0.455 4.983 4.527 0.000 0.000 0.370 110 F C 1.352 177.074 175.800 -0.131 0.000 1.090 110 F CA -0.830 57.130 58.000 -0.067 0.000 1.133 110 F CB 1.408 40.369 39.000 -0.065 0.000 1.360 110 F HN 0.509 nan 8.300 nan 0.000 0.489 111 K N 1.519 121.922 120.400 0.005 0.000 2.228 111 K HA 0.007 4.327 4.320 0.000 0.000 0.202 111 K C 0.723 177.273 176.600 -0.082 0.000 1.051 111 K CA 0.884 57.143 56.287 -0.047 0.000 0.960 111 K CB 0.140 32.641 32.500 0.003 0.000 0.743 111 K HN 0.630 nan 8.250 nan 0.000 0.458 112 E N 0.177 120.376 120.200 -0.002 0.000 2.496 112 E HA 0.078 4.428 4.350 0.000 0.000 0.202 112 E C -0.685 176.033 176.600 0.197 0.000 1.021 112 E CA -0.189 56.265 56.400 0.090 0.000 1.015 112 E CB 0.183 29.942 29.700 0.100 0.000 1.102 112 E HN 0.218 nan 8.360 nan 0.000 0.452 113 H N -0.758 118.408 119.070 0.161 0.000 1.452 113 H HA -0.206 4.350 4.556 0.000 0.000 0.090 113 H C 1.088 176.503 175.328 0.145 0.000 1.233 113 H CA 1.110 57.236 56.048 0.130 0.000 1.901 113 H CB -1.230 28.574 29.762 0.070 0.000 2.257 113 H HN 0.485 nan 8.280 nan 0.000 0.961 114 G N 0.166 109.080 108.800 0.190 0.000 2.143 114 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 114 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 114 G C 0.929 175.748 174.900 -0.136 0.000 0.991 114 G CA 1.346 46.507 45.100 0.101 0.000 0.689 114 G HN 0.724 nan 8.290 nan 0.000 0.522 115 Q N 0.079 119.622 119.800 -0.428 0.000 2.049 115 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 115 Q C 2.758 178.561 176.000 -0.329 0.000 0.971 115 Q CA 1.557 56.790 55.803 -0.950 0.000 0.833 115 Q CB -0.192 28.086 28.738 -0.767 0.000 0.896 115 Q HN 0.703 nan 8.270 nan 0.000 0.434 116 I N 1.185 121.676 120.570 -0.132 0.000 2.118 116 I HA -0.312 3.858 4.170 0.000 0.000 0.241 116 I C 2.605 178.755 176.117 0.055 0.000 1.070 116 I CA 1.862 63.158 61.300 -0.005 0.000 1.327 116 I CB -0.340 37.663 38.000 0.004 0.000 1.034 116 I HN 0.350 nan 8.210 nan 0.000 0.405 117 E N 0.402 120.624 120.200 0.037 0.000 2.085 117 E HA -0.275 4.075 4.350 0.000 0.000 0.194 117 E C 2.191 178.829 176.600 0.063 0.000 0.994 117 E CA 1.469 57.899 56.400 0.049 0.000 0.801 117 E CB -0.137 29.594 29.700 0.051 0.000 0.743 117 E HN 0.387 nan 8.360 nan 0.000 0.453 118 F N -0.240 119.690 119.950 -0.033 0.000 2.102 118 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 118 F C 2.186 178.019 175.800 0.056 0.000 1.105 118 F CA 1.724 59.742 58.000 0.030 0.000 1.239 118 F CB -0.368 38.666 39.000 0.057 0.000 0.991 118 F HN 0.150 nan 8.300 nan 0.000 0.474 119 Y N 1.041 121.425 120.300 0.140 0.000 2.165 119 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 119 Y C 2.716 178.627 175.900 0.019 0.000 1.155 119 Y CA 2.233 60.380 58.100 0.079 0.000 1.164 119 Y CB -0.650 37.811 38.460 0.002 0.000 0.978 119 Y HN 0.041 nan 8.280 nan 0.000 0.513 120 R N -0.208 120.285 120.500 -0.011 0.000 2.096 120 R HA -0.150 4.190 4.340 0.000 0.000 0.235 120 R C 2.199 178.407 176.300 -0.153 0.000 1.127 120 R CA 1.362 57.401 56.100 -0.103 0.000 0.968 120 R CB -0.070 30.217 30.300 -0.022 0.000 0.861 120 R HN 0.105 nan 8.270 nan 0.000 0.440 121 R N 0.486 120.892 120.500 -0.155 0.000 2.073 121 R HA -0.066 4.274 4.340 0.000 0.000 0.229 121 R C 2.182 178.370 176.300 -0.187 0.000 1.120 121 R CA 0.749 56.736 56.100 -0.189 0.000 0.967 121 R CB -1.110 29.020 30.300 -0.284 0.000 0.862 121 R HN 0.256 nan 8.270 nan 0.000 0.436 122 L N 1.126 122.230 121.223 -0.198 0.000 2.042 122 L HA -0.120 4.220 4.340 0.000 0.000 0.210 122 L C 1.985 178.771 176.870 -0.139 0.000 1.076 122 L CA 1.729 56.501 54.840 -0.113 0.000 0.749 122 L CB -0.786 41.287 42.059 0.025 0.000 0.893 122 L HN 0.043 nan 8.230 nan 0.000 0.432 123 S N -0.211 115.328 115.700 -0.268 0.000 2.359 123 S HA -0.253 4.217 4.470 0.000 0.000 0.222 123 S C 1.710 176.231 174.600 -0.131 0.000 1.038 123 S CA 1.834 59.880 58.200 -0.257 0.000 1.051 123 S CB -0.444 62.541 63.200 -0.357 0.000 0.944 123 S HN 0.607 nan 8.310 nan 0.000 0.433 124 E N 0.849 120.979 120.200 -0.117 0.000 2.058 124 E HA -0.175 4.175 4.350 0.000 0.000 0.194 124 E C 2.198 178.770 176.600 -0.047 0.000 0.997 124 E CA 1.040 57.394 56.400 -0.077 0.000 0.801 124 E CB -0.213 29.442 29.700 -0.075 0.000 0.746 124 E HN 0.361 nan 8.360 nan 0.000 0.450 125 E N 0.666 120.852 120.200 -0.023 0.000 2.049 125 E HA -0.196 4.154 4.350 0.000 0.000 0.198 125 E C 2.053 178.740 176.600 0.145 0.000 1.007 125 E CA 1.089 57.525 56.400 0.061 0.000 0.809 125 E CB -0.281 29.474 29.700 0.091 0.000 0.749 125 E HN 0.253 nan 8.360 nan 0.000 0.450 126 M N 0.491 120.170 119.600 0.132 0.000 2.108 126 M HA -0.140 4.340 4.480 0.000 0.000 0.257 126 M C 2.225 178.557 176.300 0.053 0.000 1.071 126 M CA 1.555 56.954 55.300 0.165 0.000 1.093 126 M CB -1.625 31.019 32.600 0.073 0.000 1.345 126 M HN 0.049 nan 8.290 nan 0.000 0.403 127 T N -0.173 114.371 114.554 -0.017 0.000 2.770 127 T HA -0.113 4.238 4.350 0.000 0.000 0.263 127 T C 1.907 176.541 174.700 -0.110 0.000 1.039 127 T CA 1.130 63.199 62.100 -0.052 0.000 1.142 127 T CB -0.054 68.784 68.868 -0.051 0.000 0.868 127 T HN 0.459 nan 8.240 nan 0.000 0.435 128 Q N 0.382 120.103 119.800 -0.132 0.000 2.311 128 Q HA 0.133 4.474 4.340 0.000 0.000 0.203 128 Q C -0.051 175.742 176.000 -0.345 0.000 0.954 128 Q CA 0.033 55.726 55.803 -0.183 0.000 0.885 128 Q CB 0.055 28.713 28.738 -0.134 0.000 0.963 128 Q HN 0.411 nan 8.270 nan 0.000 0.471 129 R N 0.890 121.056 120.500 -0.557 0.000 2.965 129 R HA -0.230 4.111 4.340 0.000 0.000 0.245 129 R C -0.231 175.450 176.300 -1.031 0.000 0.861 129 R CA 0.294 55.585 56.100 -1.349 0.000 0.614 129 R CB -1.365 28.241 30.300 -1.157 0.000 1.229 129 R HN 0.304 nan 8.270 nan 0.000 0.503 130 R N 0.305 120.438 120.500 -0.611 0.000 2.319 130 R HA -0.031 4.309 4.340 0.000 0.000 0.204 130 R C 0.553 176.673 176.300 -0.299 0.000 0.954 130 R CA 0.767 56.672 56.100 -0.324 0.000 1.066 130 R CB 0.020 30.229 30.300 -0.151 0.000 0.991 130 R HN 0.497 nan 8.270 nan 0.000 0.486 131 W N 0.000 121.116 121.300 -0.306 0.000 2.388 131 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 131 W CA 0.000 57.136 57.345 -0.348 0.000 1.226 131 W CB 0.000 29.261 29.460 -0.331 0.000 1.126 131 W HN 0.000 nan 8.180 nan 0.000 0.535