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 3i20_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.232 0.000 1.302 2 I N 0.514 121.161 120.570 0.128 0.000 2.947 2 I HA 0.178 4.348 4.170 -0.000 0.000 0.263 2 I C 0.996 177.186 176.117 0.121 0.000 1.130 2 I CA 1.347 62.707 61.300 0.099 0.000 1.448 2 I CB 0.038 38.080 38.000 0.070 0.000 1.222 2 I HN 0.833 nan 8.210 nan 0.000 0.453 3 Q N 1.783 121.676 119.800 0.154 0.000 3.246 3 Q HA -0.240 4.100 4.340 -0.000 0.000 0.025 3 Q C -0.415 175.622 176.000 0.063 0.000 1.717 3 Q CA 0.566 56.440 55.803 0.119 0.000 0.236 3 Q CB -0.510 28.342 28.738 0.190 0.000 0.610 3 Q HN 0.437 nan 8.270 nan 0.000 0.322 4 E N 2.331 122.552 120.200 0.035 0.000 2.436 4 E HA -0.070 4.280 4.350 -0.000 0.000 0.262 4 E C 0.216 176.832 176.600 0.027 0.000 1.063 4 E CA 0.405 56.819 56.400 0.023 0.000 0.944 4 E CB 0.355 30.061 29.700 0.009 0.000 0.950 4 E HN 0.540 nan 8.360 nan 0.000 0.444 5 Q N -0.514 119.299 119.800 0.021 0.000 0.850 5 Q HA -0.228 4.112 4.340 -0.000 0.000 0.309 5 Q C -0.439 175.577 176.000 0.026 0.000 1.059 5 Q CA 1.288 57.104 55.803 0.021 0.000 0.524 5 Q CB -1.686 27.065 28.738 0.023 0.000 5.020 5 Q HN 0.841 nan 8.270 nan 0.000 0.398 6 T N 0.219 114.789 114.554 0.027 0.000 1.969 6 T HA -0.118 4.232 4.350 -0.000 0.000 0.592 6 T C 0.114 174.826 174.700 0.021 0.000 0.903 6 T CA 0.573 62.689 62.100 0.028 0.000 3.149 6 T CB -0.529 68.363 68.868 0.039 0.000 1.870 6 T HN 0.339 nan 8.240 nan 0.000 0.458 7 M N 3.457 123.066 119.600 0.016 0.000 2.219 7 M HA 0.587 5.067 4.480 -0.000 0.000 0.307 7 M C 0.811 177.118 176.300 0.010 0.000 1.116 7 M CA 0.177 55.484 55.300 0.011 0.000 1.181 7 M CB -0.277 32.328 32.600 0.009 0.000 1.410 7 M HN 0.678 nan 8.290 nan 0.000 0.454 8 L N -0.588 120.639 121.223 0.006 0.000 2.671 8 L HA 0.627 4.967 4.340 -0.000 0.000 0.259 8 L C -0.693 176.176 176.870 -0.003 0.000 1.021 8 L CA -1.300 53.540 54.840 0.001 0.000 0.871 8 L CB 1.641 43.700 42.059 -0.001 0.000 1.472 8 L HN 0.453 nan 8.230 nan 0.000 0.410 9 N N 0.008 118.704 118.700 -0.008 0.000 2.405 9 N HA 0.684 5.424 4.740 -0.000 0.000 0.269 9 N C -0.813 174.693 175.510 -0.007 0.000 1.249 9 N CA -0.400 52.645 53.050 -0.008 0.000 0.974 9 N CB 1.950 40.429 38.487 -0.013 0.000 1.204 9 N HN 0.427 nan 8.380 nan 0.000 0.565 10 V N -0.580 119.339 119.914 0.008 0.000 2.735 10 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 10 V C 0.170 176.311 176.094 0.078 0.000 1.061 10 V CA -0.882 61.433 62.300 0.026 0.000 0.913 10 V CB 1.573 33.418 31.823 0.036 0.000 1.005 10 V HN 0.818 nan 8.190 nan 0.000 0.428 11 A N 2.401 125.258 122.820 0.062 0.000 2.630 11 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 11 A C 0.042 177.655 177.584 0.049 0.000 1.267 11 A CA -0.008 52.090 52.037 0.101 0.000 0.950 11 A CB -0.531 18.452 19.000 -0.028 0.000 1.144 11 A HN 0.938 nan 8.150 nan 0.000 0.527 12 D N -2.144 118.325 120.400 0.115 0.000 2.570 12 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 12 D C 0.335 176.794 176.300 0.265 0.000 1.178 12 D CA -0.452 53.525 54.000 -0.038 0.000 0.881 12 D CB 0.100 40.859 40.800 -0.069 0.000 1.453 12 D HN 0.016 nan 8.370 nan 0.000 0.447 13 N N 0.906 119.755 118.700 0.248 0.000 2.009 13 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 13 N C 0.980 176.570 175.510 0.133 0.000 1.105 13 N CA 2.359 55.575 53.050 0.276 0.000 0.907 13 N CB -1.268 37.334 38.487 0.191 0.000 1.046 13 N HN 1.126 nan 8.380 nan 0.000 0.433 14 S N -3.616 112.129 115.700 0.075 0.000 3.146 14 S HA -0.175 4.295 4.470 -0.000 0.000 0.285 14 S C 1.357 175.980 174.600 0.039 0.000 1.293 14 S CA 1.901 60.128 58.200 0.044 0.000 1.137 14 S CB -2.385 60.836 63.200 0.034 0.000 1.357 14 S HN 1.976 nan 8.310 nan 0.000 0.678 15 G N 0.986 109.812 108.800 0.044 0.000 2.347 15 G HA2 0.049 4.009 3.960 -0.000 0.000 0.247 15 G HA3 0.049 4.009 3.960 -0.000 0.000 0.247 15 G C 1.035 175.949 174.900 0.023 0.000 1.037 15 G CA 1.200 46.316 45.100 0.028 0.000 0.622 15 G HN 2.215 nan 8.290 nan 0.000 0.521 16 A N -0.404 122.434 122.820 0.029 0.000 5.177 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.531 16 A C 1.866 179.458 177.584 0.013 0.000 1.483 16 A CA 3.965 56.018 52.037 0.027 0.000 1.550 16 A CB -1.076 17.953 19.000 0.049 0.000 1.548 16 A HN 1.975 nan 8.150 nan 0.000 0.618 17 R N -2.947 117.558 120.500 0.008 0.000 3.491 17 R HA -0.162 4.177 4.340 -0.000 0.000 0.157 17 R C -0.029 176.269 176.300 -0.003 0.000 0.742 17 R CA 1.963 58.061 56.100 -0.004 0.000 1.221 17 R CB -1.309 28.986 30.300 -0.008 0.000 0.800 17 R HN 0.970 nan 8.270 nan 0.000 0.628 18 R N 0.658 121.157 120.500 -0.002 0.000 2.561 18 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 18 R C -0.879 175.422 176.300 0.002 0.000 0.969 18 R CA -0.646 55.453 56.100 -0.001 0.000 0.879 18 R CB 2.015 32.314 30.300 -0.002 0.000 1.178 18 R HN 0.306 nan 8.270 nan 0.000 0.445 19 V N 3.837 123.752 119.914 0.003 0.000 2.925 19 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 19 V C -1.031 175.066 176.094 0.006 0.000 1.104 19 V CA -0.958 61.344 62.300 0.004 0.000 0.954 19 V CB 2.463 34.289 31.823 0.004 0.000 1.022 19 V HN 0.820 nan 8.190 nan 0.000 0.427 20 M N 7.473 127.077 119.600 0.007 0.000 2.243 20 M HA 0.550 5.030 4.480 -0.000 0.000 0.324 20 M C -0.470 175.836 176.300 0.011 0.000 1.031 20 M CA -0.294 55.012 55.300 0.009 0.000 0.949 20 M CB 1.113 33.718 32.600 0.009 0.000 1.615 20 M HN 0.872 nan 8.290 nan 0.000 0.430 21 C N 7.615 126.923 119.300 0.014 0.000 2.651 21 C HA 0.302 4.762 4.460 -0.000 0.000 0.410 21 C C 1.339 176.337 174.990 0.014 0.000 1.372 21 C CA -0.414 58.613 59.018 0.015 0.000 1.707 21 C CB -1.424 26.330 27.740 0.022 0.000 2.501 21 C HN 1.018 nan 8.230 nan 0.000 0.598 22 I N 1.471 122.047 120.570 0.010 0.000 4.018 22 I HA 0.466 4.636 4.170 -0.000 0.000 0.337 22 I C 0.113 176.233 176.117 0.004 0.000 1.327 22 I CA -0.151 61.153 61.300 0.007 0.000 1.100 22 I CB -0.563 37.440 38.000 0.004 0.000 1.025 22 I HN 0.701 nan 8.210 nan 0.000 0.396 23 K N 0.850 121.254 120.400 0.006 0.000 2.622 23 K HA 0.383 4.703 4.320 -0.000 0.000 0.263 23 K C -1.797 174.808 176.600 0.008 0.000 0.947 23 K CA -0.518 55.770 56.287 0.002 0.000 0.885 23 K CB 2.277 34.775 32.500 -0.003 0.000 1.362 23 K HN -0.081 nan 8.250 nan 0.000 0.413 24 V N 5.782 125.699 119.914 0.005 0.000 2.334 24 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 24 V C 0.173 176.274 176.094 0.011 0.000 1.040 24 V CA -0.690 61.619 62.300 0.014 0.000 0.866 24 V CB 0.400 32.230 31.823 0.012 0.000 1.019 24 V HN 0.580 nan 8.190 nan 0.000 0.468 25 L N 4.014 125.248 121.223 0.019 0.000 2.464 25 L HA 0.677 5.017 4.340 -0.000 0.000 0.264 25 L C 1.366 178.251 176.870 0.024 0.000 1.199 25 L CA 0.619 55.470 54.840 0.019 0.000 0.818 25 L CB 0.363 42.437 42.059 0.026 0.000 1.102 25 L HN 0.827 nan 8.230 nan 0.000 0.473 26 G N 0.422 109.234 108.800 0.020 0.000 2.227 26 G HA2 0.120 4.080 3.960 -0.000 0.000 0.168 26 G HA3 0.120 4.080 3.960 -0.000 0.000 0.168 26 G C 0.093 175.005 174.900 0.021 0.000 1.006 26 G CA -0.402 44.713 45.100 0.025 0.000 0.684 26 G HN 1.228 nan 8.290 nan 0.000 0.489 27 G N -0.531 108.278 108.800 0.014 0.000 2.473 27 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 27 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 27 G C -0.201 174.702 174.900 0.006 0.000 1.575 27 G CA 0.617 45.726 45.100 0.015 0.000 0.846 27 G HN 1.651 nan 8.290 nan 0.000 0.585 28 S N 1.374 117.078 115.700 0.006 0.000 2.506 28 S HA 0.352 4.822 4.470 -0.000 0.000 0.291 28 S C 0.847 175.482 174.600 0.059 0.000 1.230 28 S CA 0.539 58.729 58.200 -0.018 0.000 1.107 28 S CB 0.235 63.431 63.200 -0.007 0.000 0.942 28 S HN 1.247 nan 8.310 nan 0.000 0.502 29 H N -0.365 118.686 119.070 -0.031 0.000 3.863 29 H HA -0.143 4.413 4.556 -0.000 0.000 0.160 29 H C 0.685 175.971 175.328 -0.070 0.000 0.870 29 H CA 1.224 57.244 56.048 -0.046 0.000 1.247 29 H CB -0.828 28.910 29.762 -0.039 0.000 0.921 29 H HN 0.868 nan 8.280 nan 0.000 0.421 30 R N 1.754 122.282 120.500 0.048 0.000 2.583 30 R HA -0.010 4.330 4.340 -0.000 0.000 0.274 30 R C 1.222 177.470 176.300 -0.086 0.000 0.998 30 R CA 0.546 56.640 56.100 -0.010 0.000 1.081 30 R CB 0.370 30.674 30.300 0.006 0.000 0.940 30 R HN 0.351 nan 8.270 nan 0.000 0.413 31 R N 2.657 123.032 120.500 -0.210 0.000 2.123 31 R HA 0.077 4.417 4.340 -0.000 0.000 0.209 31 R C -0.155 175.845 176.300 -0.501 0.000 1.078 31 R CA 0.775 56.563 56.100 -0.519 0.000 1.028 31 R CB 0.364 30.032 30.300 -1.054 0.000 0.939 31 R HN 0.505 nan 8.270 nan 0.000 0.463 32 Y N -0.898 119.420 120.300 0.029 0.000 2.553 32 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 32 Y C -0.554 175.361 175.900 0.026 0.000 1.019 32 Y CA -1.505 56.610 58.100 0.025 0.000 1.032 32 Y CB 1.785 40.259 38.460 0.023 0.000 1.284 32 Y HN -0.103 nan 8.280 nan 0.000 0.466 33 A N 0.427 123.361 122.820 0.189 0.000 2.371 33 A HA 0.906 5.226 4.320 -0.000 0.000 0.311 33 A C -0.095 177.545 177.584 0.094 0.000 1.068 33 A CA 0.134 52.240 52.037 0.114 0.000 0.744 33 A CB 1.160 20.207 19.000 0.078 0.000 1.239 33 A HN 1.019 nan 8.150 nan 0.000 0.435 34 G N -0.146 108.698 108.800 0.073 0.000 3.420 34 G HA2 0.488 4.448 3.960 -0.000 0.000 0.183 34 G HA3 0.488 4.448 3.960 -0.000 0.000 0.183 34 G C 0.769 175.699 174.900 0.048 0.000 1.315 34 G CA 0.575 45.708 45.100 0.056 0.000 0.958 34 G HN 1.289 nan 8.290 nan 0.000 0.745 35 V N 0.926 120.872 119.914 0.054 0.000 2.401 35 V HA -0.269 3.851 4.120 -0.000 0.000 0.187 35 V C 1.810 177.926 176.094 0.037 0.000 0.887 35 V CA 2.780 65.113 62.300 0.056 0.000 1.374 35 V CB -1.365 30.491 31.823 0.054 0.000 0.921 35 V HN 1.790 nan 8.190 nan 0.000 0.491 36 G N 0.417 109.233 108.800 0.027 0.000 4.849 36 G HA2 0.420 4.380 3.960 -0.000 0.000 0.247 36 G HA3 0.420 4.380 3.960 -0.000 0.000 0.247 36 G C -0.572 174.336 174.900 0.014 0.000 1.128 36 G CA -0.176 44.907 45.100 -0.028 0.000 0.864 36 G HN 0.503 nan 8.290 nan 0.000 0.567 37 D N 0.556 120.979 120.400 0.038 0.000 2.398 37 D HA 0.274 4.914 4.640 -0.000 0.000 0.247 37 D C 0.564 176.902 176.300 0.063 0.000 1.227 37 D CA 0.081 54.125 54.000 0.073 0.000 0.980 37 D CB 1.558 42.399 40.800 0.068 0.000 1.106 37 D HN 0.027 nan 8.370 nan 0.000 0.493 38 I N 0.850 121.473 120.570 0.088 0.000 2.498 38 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 38 I C 0.381 176.529 176.117 0.053 0.000 0.984 38 I CA -0.555 60.794 61.300 0.082 0.000 1.204 38 I CB 1.347 39.416 38.000 0.115 0.000 1.362 38 I HN 0.274 nan 8.210 nan 0.000 0.471 39 I N 3.241 123.835 120.570 0.040 0.000 3.074 39 I HA 0.426 4.596 4.170 -0.000 0.000 0.310 39 I C -1.016 175.116 176.117 0.025 0.000 1.153 39 I CA -0.936 60.381 61.300 0.029 0.000 0.993 39 I CB 2.940 40.953 38.000 0.022 0.000 1.237 39 I HN 0.519 nan 8.210 nan 0.000 0.443 40 K N 4.221 124.632 120.400 0.019 0.000 2.221 40 K HA 0.693 5.013 4.320 -0.000 0.000 0.258 40 K C -1.681 174.926 176.600 0.012 0.000 0.944 40 K CA -0.278 56.018 56.287 0.015 0.000 0.823 40 K CB 1.553 34.060 32.500 0.012 0.000 1.113 40 K HN 0.458 nan 8.250 nan 0.000 0.431 41 I N 1.472 122.048 120.570 0.011 0.000 2.769 41 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 41 I C -1.189 174.933 176.117 0.008 0.000 1.128 41 I CA -0.110 61.196 61.300 0.010 0.000 1.031 41 I CB 2.567 40.572 38.000 0.009 0.000 1.235 41 I HN 0.673 nan 8.210 nan 0.000 0.423 42 T N 6.485 121.043 114.554 0.007 0.000 2.824 42 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 42 T C -0.528 174.175 174.700 0.006 0.000 0.993 42 T CA -0.686 61.418 62.100 0.006 0.000 0.967 42 T CB 0.444 69.315 68.868 0.006 0.000 0.960 42 T HN 0.276 nan 8.240 nan 0.000 0.441 43 I N 5.547 126.120 120.570 0.006 0.000 2.598 43 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 43 I C 1.192 177.312 176.117 0.004 0.000 1.140 43 I CA 0.146 61.449 61.300 0.006 0.000 1.420 43 I CB 0.767 38.771 38.000 0.006 0.000 1.387 43 I HN 0.705 nan 8.210 nan 0.000 0.553 44 K N 3.846 124.248 120.400 0.004 0.000 2.435 44 K HA 0.158 4.478 4.320 -0.000 0.000 0.199 44 K C 1.040 177.641 176.600 0.002 0.000 1.153 44 K CA 0.201 56.490 56.287 0.003 0.000 0.974 44 K CB 1.189 33.691 32.500 0.003 0.000 0.997 44 K HN 0.507 nan 8.250 nan 0.000 0.547 45 E N 0.418 120.618 120.200 0.001 0.000 2.625 45 E HA 0.268 4.618 4.350 -0.000 0.000 0.185 45 E C -0.461 176.139 176.600 -0.000 0.000 1.085 45 E CA 0.572 56.971 56.400 -0.001 0.000 1.137 45 E CB 0.388 30.086 29.700 -0.003 0.000 1.687 45 E HN 0.048 nan 8.360 nan 0.000 0.512 46 A N 1.064 123.885 122.820 0.001 0.000 2.431 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.685 46 A C -0.279 177.306 177.584 0.001 0.000 0.140 46 A CA 0.272 52.311 52.037 0.003 0.000 0.038 46 A CB -1.263 17.739 19.000 0.004 0.000 3.966 46 A HN 0.207 nan 8.150 nan 0.000 0.547 47 I N 4.499 125.070 120.570 0.002 0.000 2.577 47 I HA 0.515 4.684 4.170 -0.000 0.000 0.300 47 I C -0.539 175.579 176.117 0.002 0.000 0.990 47 I CA -1.548 59.751 61.300 -0.001 0.000 1.283 47 I CB 0.748 38.747 38.000 -0.002 0.000 1.411 47 I HN 0.592 nan 8.210 nan 0.000 0.515 48 P HA -0.167 nan 4.420 nan 0.000 0.205 48 P C 1.507 178.809 177.300 0.003 0.000 1.164 48 P CA 1.188 64.289 63.100 0.001 0.000 0.938 48 P CB 0.005 31.705 31.700 -0.001 0.000 0.777 49 R N 0.132 120.634 120.500 0.004 0.000 2.149 49 R HA 0.023 4.363 4.340 -0.000 0.000 0.177 49 R C 1.050 177.356 176.300 0.009 0.000 0.933 49 R CA 1.837 57.941 56.100 0.007 0.000 1.168 49 R CB -1.434 28.871 30.300 0.008 0.000 0.669 49 R HN 0.354 nan 8.270 nan 0.000 0.554 50 G N 0.999 109.807 108.800 0.013 0.000 2.992 50 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.340 50 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.340 50 G C 0.413 175.322 174.900 0.015 0.000 1.539 50 G CA 0.351 45.462 45.100 0.017 0.000 0.997 50 G HN 0.469 nan 8.290 nan 0.000 0.561 51 K N -0.324 120.087 120.400 0.018 0.000 1.991 51 K HA 0.091 4.411 4.320 -0.000 0.000 0.207 51 K C 2.015 178.622 176.600 0.013 0.000 1.045 51 K CA 1.887 58.183 56.287 0.015 0.000 0.937 51 K CB -0.811 31.699 32.500 0.016 0.000 0.720 51 K HN 1.303 nan 8.250 nan 0.000 0.438 52 V N -0.002 119.920 119.914 0.014 0.000 3.369 52 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 52 V C -0.159 175.941 176.094 0.010 0.000 1.069 52 V CA -0.603 61.704 62.300 0.011 0.000 1.042 52 V CB 1.280 33.110 31.823 0.012 0.000 1.192 52 V HN 0.454 nan 8.190 nan 0.000 0.447 53 K N -0.343 120.062 120.400 0.008 0.000 2.430 53 K HA 0.558 4.878 4.320 -0.000 0.000 0.268 53 K C -1.032 175.571 176.600 0.005 0.000 1.043 53 K CA -1.210 55.080 56.287 0.006 0.000 0.899 53 K CB 1.303 33.806 32.500 0.005 0.000 1.472 53 K HN 0.506 nan 8.250 nan 0.000 0.451 54 K N -0.002 120.401 120.400 0.004 0.000 2.380 54 K HA 0.072 4.392 4.320 -0.000 0.000 0.267 54 K C 0.789 177.391 176.600 0.004 0.000 0.990 54 K CA 1.530 57.819 56.287 0.004 0.000 0.946 54 K CB 0.370 32.871 32.500 0.002 0.000 0.937 54 K HN 0.960 nan 8.250 nan 0.000 0.491 55 G N 2.019 110.821 108.800 0.004 0.000 2.189 55 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 55 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 55 G C -0.121 174.781 174.900 0.004 0.000 0.975 55 G CA 0.350 45.453 45.100 0.004 0.000 0.644 55 G HN 0.644 nan 8.290 nan 0.000 0.537 56 D N -0.545 119.858 120.400 0.005 0.000 2.362 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.242 56 D C 0.316 176.619 176.300 0.006 0.000 1.132 56 D CA 0.110 54.113 54.000 0.006 0.000 0.907 56 D CB 1.732 42.536 40.800 0.007 0.000 1.195 56 D HN 0.127 nan 8.370 nan 0.000 0.429 57 V N 3.085 123.003 119.914 0.006 0.000 2.385 57 V HA 0.335 4.455 4.120 -0.000 0.000 0.277 57 V C 0.020 176.119 176.094 0.008 0.000 1.012 57 V CA -0.365 61.939 62.300 0.007 0.000 0.832 57 V CB 0.386 32.212 31.823 0.005 0.000 1.028 57 V HN 0.377 nan 8.190 nan 0.000 0.436 58 L N 2.318 123.548 121.223 0.010 0.000 2.305 58 L HA 0.787 5.127 4.340 -0.000 0.000 0.239 58 L C -0.346 176.534 176.870 0.016 0.000 1.146 58 L CA -1.272 53.575 54.840 0.013 0.000 1.038 58 L CB 1.363 43.430 42.059 0.014 0.000 1.591 58 L HN 0.125 nan 8.230 nan 0.000 0.438 59 K N -0.167 120.246 120.400 0.022 0.000 2.288 59 K HA 0.927 5.247 4.320 -0.000 0.000 0.234 59 K C -1.047 175.568 176.600 0.024 0.000 1.037 59 K CA -0.736 55.567 56.287 0.027 0.000 0.914 59 K CB 1.942 34.466 32.500 0.040 0.000 1.197 59 K HN 0.790 nan 8.250 nan 0.000 0.471 60 A N 0.144 122.978 122.820 0.024 0.000 2.590 60 A HA 0.391 4.711 4.320 -0.000 0.000 0.294 60 A C -1.594 175.976 177.584 -0.023 0.000 1.046 60 A CA -0.769 51.267 52.037 -0.001 0.000 0.684 60 A CB 1.043 20.035 19.000 -0.012 0.000 1.279 60 A HN 0.268 nan 8.150 nan 0.000 0.415 61 V N 1.733 121.586 119.914 -0.102 0.000 2.364 61 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 61 V C 0.563 176.558 176.094 -0.164 0.000 1.036 61 V CA -0.707 61.473 62.300 -0.200 0.000 0.880 61 V CB 1.063 32.542 31.823 -0.573 0.000 0.991 61 V HN 0.714 nan 8.190 nan 0.000 0.460 62 V N 5.540 125.396 119.914 -0.097 0.000 2.644 62 V HA -0.009 4.111 4.120 -0.000 0.000 0.305 62 V C 1.061 177.083 176.094 -0.120 0.000 1.053 62 V CA 0.745 63.000 62.300 -0.075 0.000 1.186 62 V CB 1.109 32.917 31.823 -0.025 0.000 0.895 62 V HN 0.749 nan 8.190 nan 0.000 0.490 63 V N 4.829 124.664 119.914 -0.131 0.000 3.359 63 V HA 0.262 4.382 4.120 -0.000 0.000 0.245 63 V C 0.776 176.757 176.094 -0.189 0.000 1.247 63 V CA 0.616 62.816 62.300 -0.168 0.000 1.145 63 V CB 0.452 32.154 31.823 -0.201 0.000 0.906 63 V HN 0.817 nan 8.190 nan 0.000 0.464 64 R N -0.046 120.324 120.500 -0.216 0.000 2.725 64 R HA 0.640 4.980 4.340 -0.000 0.000 0.277 64 R C -0.784 175.519 176.300 0.005 0.000 0.987 64 R CA -0.010 55.894 56.100 -0.327 0.000 0.901 64 R CB 2.367 32.203 30.300 -0.774 0.000 1.207 64 R HN 0.354 nan 8.270 nan 0.000 0.463 65 T N -1.768 112.954 114.554 0.281 0.000 2.843 65 T HA 0.258 4.608 4.350 -0.000 0.000 0.302 65 T C 0.228 175.064 174.700 0.226 0.000 1.232 65 T CA -0.878 61.333 62.100 0.183 0.000 1.009 65 T CB 2.084 71.026 68.868 0.124 0.000 1.254 65 T HN 0.479 nan 8.240 nan 0.000 0.504 66 K N 0.523 120.990 120.400 0.112 0.000 2.314 66 K HA 0.294 4.614 4.320 -0.000 0.000 0.198 66 K C 1.876 178.486 176.600 0.016 0.000 1.045 66 K CA 0.848 57.177 56.287 0.071 0.000 0.988 66 K CB -0.177 32.350 32.500 0.045 0.000 0.783 66 K HN 0.422 nan 8.250 nan 0.000 0.484 67 K N -0.222 120.182 120.400 0.006 0.000 2.007 67 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 67 K C 1.200 177.777 176.600 -0.039 0.000 1.047 67 K CA 1.490 57.759 56.287 -0.030 0.000 0.937 67 K CB -0.316 32.154 32.500 -0.050 0.000 0.718 67 K HN 0.378 nan 8.250 nan 0.000 0.438 68 G N -0.745 108.047 108.800 -0.013 0.000 2.731 68 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 68 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 68 G C -0.718 174.167 174.900 -0.026 0.000 1.349 68 G CA -0.175 44.893 45.100 -0.053 0.000 1.225 68 G HN 0.249 nan 8.290 nan 0.000 0.526 69 V N 0.547 120.429 119.914 -0.054 0.000 2.989 69 V HA 0.625 4.745 4.120 -0.000 0.000 0.259 69 V C -0.045 176.025 176.094 -0.040 0.000 1.813 69 V CA 0.206 62.488 62.300 -0.029 0.000 0.939 69 V CB 1.884 33.700 31.823 -0.012 0.000 1.361 69 V HN 1.078 nan 8.190 nan 0.000 0.454 70 R N 1.511 121.999 120.500 -0.020 0.000 4.650 70 R HA 0.505 4.845 4.340 -0.000 0.000 0.128 70 R C 0.845 177.139 176.300 -0.010 0.000 1.329 70 R CA 0.227 56.315 56.100 -0.020 0.000 0.975 70 R CB -0.040 30.250 30.300 -0.016 0.000 1.371 70 R HN 0.727 nan 8.270 nan 0.000 0.424 71 R N -0.376 120.123 120.500 -0.001 0.000 1.377 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.030 71 R C -1.954 174.347 176.300 0.002 0.000 0.958 71 R CA 1.877 57.980 56.100 0.005 0.000 1.957 71 R CB -2.879 27.427 30.300 0.009 0.000 0.198 71 R HN 0.432 nan 8.270 nan 0.000 0.728 72 P HA 0.380 nan 4.420 nan 0.000 0.306 72 P C -0.439 176.858 177.300 -0.004 0.000 1.210 72 P CA 0.435 63.535 63.100 -0.000 0.000 1.021 72 P CB 1.712 33.413 31.700 0.002 0.000 1.435 73 D N -1.112 119.286 120.400 -0.004 0.000 3.031 73 D HA -0.273 4.367 4.640 -0.000 0.000 0.180 73 D C 0.806 177.100 176.300 -0.008 0.000 1.571 73 D CA 2.908 56.905 54.000 -0.006 0.000 2.057 73 D CB -1.748 39.049 40.800 -0.006 0.000 1.356 73 D HN 1.001 nan 8.370 nan 0.000 0.442 74 G N -0.484 108.310 108.800 -0.011 0.000 2.485 74 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.181 74 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.181 74 G C 0.341 175.229 174.900 -0.020 0.000 0.999 74 G CA 0.859 45.951 45.100 -0.014 0.000 0.721 74 G HN 0.793 nan 8.290 nan 0.000 0.486 75 S N -0.753 114.934 115.700 -0.022 0.000 2.617 75 S HA 0.646 5.116 4.470 -0.000 0.000 0.255 75 S C 0.134 174.709 174.600 -0.041 0.000 1.318 75 S CA 0.521 58.703 58.200 -0.031 0.000 0.978 75 S CB 1.726 64.908 63.200 -0.030 0.000 0.961 75 S HN 1.033 nan 8.310 nan 0.000 0.582 76 V N 0.791 120.671 119.914 -0.057 0.000 3.000 76 V HA 0.410 4.530 4.120 -0.000 0.000 0.300 76 V C -1.526 174.497 176.094 -0.119 0.000 1.251 76 V CA -0.596 61.657 62.300 -0.078 0.000 0.972 76 V CB 1.843 33.621 31.823 -0.075 0.000 1.065 76 V HN 0.638 nan 8.190 nan 0.000 0.431 77 I N 3.862 124.328 120.570 -0.173 0.000 2.411 77 I HA 0.556 4.725 4.170 -0.000 0.000 0.284 77 I C 0.194 176.035 176.117 -0.461 0.000 1.012 77 I CA -0.145 60.971 61.300 -0.307 0.000 1.119 77 I CB 1.592 39.389 38.000 -0.338 0.000 1.261 77 I HN 0.493 nan 8.210 nan 0.000 0.448 78 R N 5.408 125.656 120.500 -0.420 0.000 2.598 78 R HA 0.698 5.038 4.340 -0.000 0.000 0.279 78 R C -1.200 174.793 176.300 -0.512 0.000 0.984 78 R CA -0.642 55.229 56.100 -0.382 0.000 0.999 78 R CB 1.465 31.666 30.300 -0.165 0.000 1.114 78 R HN 0.305 nan 8.270 nan 0.000 0.493 79 F N 0.027 119.971 119.950 -0.010 0.000 2.508 79 F HA 0.156 4.683 4.527 -0.000 0.000 0.325 79 F C 1.046 176.842 175.800 -0.007 0.000 1.090 79 F CA -0.762 57.233 58.000 -0.007 0.000 0.945 79 F CB 1.805 40.801 39.000 -0.007 0.000 1.156 79 F HN 0.492 nan 8.300 nan 0.000 0.463 80 D N 1.396 121.921 120.400 0.208 0.000 2.357 80 D HA 0.073 4.713 4.640 -0.000 0.000 0.216 80 D C 0.663 177.015 176.300 0.086 0.000 0.973 80 D CA 1.138 55.202 54.000 0.107 0.000 0.912 80 D CB 0.101 40.949 40.800 0.080 0.000 0.900 80 D HN 0.675 nan 8.370 nan 0.000 0.501 81 G N -1.327 107.537 108.800 0.107 0.000 2.559 81 G HA2 0.289 4.249 3.960 -0.000 0.000 0.291 81 G HA3 0.289 4.249 3.960 -0.000 0.000 0.291 81 G C -1.309 173.621 174.900 0.051 0.000 1.424 81 G CA -0.831 44.306 45.100 0.061 0.000 0.786 81 G HN -0.146 nan 8.290 nan 0.000 0.485 82 N N 0.192 118.907 118.700 0.025 0.000 2.456 82 N HA 0.711 5.451 4.740 -0.000 0.000 0.288 82 N C -0.354 175.145 175.510 -0.019 0.000 1.059 82 N CA 0.103 53.159 53.050 0.011 0.000 0.946 82 N CB 1.919 40.418 38.487 0.019 0.000 1.150 82 N HN 0.977 nan 8.380 nan 0.000 0.479 83 A N 0.599 123.391 122.820 -0.046 0.000 2.566 83 A HA 0.659 4.978 4.320 -0.000 0.000 0.297 83 A C -0.546 176.991 177.584 -0.079 0.000 1.059 83 A CA -0.756 51.242 52.037 -0.065 0.000 0.691 83 A CB 0.461 19.403 19.000 -0.096 0.000 1.282 83 A HN 0.832 nan 8.150 nan 0.000 0.401 84 C N -0.395 118.867 119.300 -0.063 0.000 3.318 84 C HA 0.949 5.409 4.460 -0.000 0.000 0.329 84 C C -1.059 173.889 174.990 -0.070 0.000 1.449 84 C CA -0.781 58.192 59.018 -0.074 0.000 1.397 84 C CB 1.040 28.751 27.740 -0.048 0.000 1.810 84 C HN 1.039 nan 8.230 nan 0.000 0.449 85 V N 2.053 121.915 119.914 -0.087 0.000 2.482 85 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 85 V C -0.182 175.882 176.094 -0.049 0.000 1.026 85 V CA -0.218 62.036 62.300 -0.077 0.000 0.856 85 V CB 1.454 33.203 31.823 -0.123 0.000 1.001 85 V HN 0.861 nan 8.190 nan 0.000 0.424 86 L N 5.920 127.130 121.223 -0.020 0.000 2.499 86 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 86 L C -0.364 176.512 176.870 0.011 0.000 1.195 86 L CA 0.429 55.268 54.840 -0.002 0.000 0.882 86 L CB 0.267 42.330 42.059 0.007 0.000 1.133 86 L HN 0.436 nan 8.230 nan 0.000 0.483 87 L N 2.891 124.130 121.223 0.026 0.000 2.342 87 L HA 0.386 4.725 4.340 -0.000 0.000 0.271 87 L C 0.023 176.914 176.870 0.035 0.000 1.008 87 L CA -0.784 54.084 54.840 0.046 0.000 0.818 87 L CB 1.803 43.911 42.059 0.081 0.000 1.296 87 L HN 0.521 nan 8.230 nan 0.000 0.427 88 N N 1.018 119.738 118.700 0.033 0.000 2.454 88 N HA -0.057 4.683 4.740 -0.000 0.000 0.260 88 N C 0.834 176.358 175.510 0.024 0.000 1.218 88 N CA 0.272 53.336 53.050 0.024 0.000 0.904 88 N CB 0.534 39.033 38.487 0.020 0.000 1.065 88 N HN 0.625 nan 8.380 nan 0.000 0.462 89 N N 2.333 121.043 118.700 0.018 0.000 2.094 89 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 89 N C 0.547 176.066 175.510 0.015 0.000 1.023 89 N CA 1.007 54.067 53.050 0.017 0.000 0.857 89 N CB 0.071 38.566 38.487 0.012 0.000 1.013 89 N HN 0.600 nan 8.380 nan 0.000 0.426 90 N N -0.790 117.917 118.700 0.011 0.000 2.405 90 N HA 0.054 4.794 4.740 -0.000 0.000 0.175 90 N C -0.013 175.500 175.510 0.006 0.000 1.051 90 N CA 0.527 53.582 53.050 0.007 0.000 0.899 90 N CB 0.682 39.172 38.487 0.004 0.000 1.000 90 N HN 0.047 nan 8.380 nan 0.000 0.451 91 S N 0.823 116.528 115.700 0.009 0.000 2.843 91 S HA 0.155 4.625 4.470 -0.000 0.000 0.249 91 S C 0.200 174.806 174.600 0.010 0.000 1.047 91 S CA -0.483 57.719 58.200 0.004 0.000 1.042 91 S CB 1.244 64.445 63.200 0.002 0.000 0.936 91 S HN 0.101 nan 8.310 nan 0.000 0.531 92 E N 1.548 121.762 120.200 0.024 0.000 3.574 92 E HA -0.314 4.036 4.350 -0.000 0.000 0.379 92 E C 0.127 176.764 176.600 0.063 0.000 1.582 92 E CA 1.283 57.715 56.400 0.055 0.000 1.849 92 E CB -0.955 28.771 29.700 0.042 0.000 1.717 92 E HN 0.494 nan 8.360 nan 0.000 0.433 93 Q N 0.541 120.394 119.800 0.088 0.000 3.147 93 Q HA -0.118 4.222 4.340 -0.000 0.000 0.042 93 Q C -2.518 173.527 176.000 0.075 0.000 1.663 93 Q CA 1.048 56.899 55.803 0.079 0.000 0.283 93 Q CB -0.270 28.486 28.738 0.030 0.000 0.585 93 Q HN 0.286 nan 8.270 nan 0.000 0.322 94 P HA -0.054 nan 4.420 nan 0.000 0.267 94 P C 0.404 177.718 177.300 0.022 0.000 1.209 94 P CA -0.043 63.083 63.100 0.044 0.000 0.763 94 P CB 0.667 32.384 31.700 0.029 0.000 0.816 95 I N 4.079 124.659 120.570 0.017 0.000 2.439 95 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 95 I C 1.308 177.427 176.117 0.004 0.000 1.139 95 I CA 0.804 62.110 61.300 0.011 0.000 1.438 95 I CB -1.050 36.957 38.000 0.013 0.000 1.085 95 I HN 0.396 nan 8.210 nan 0.000 0.427 96 G N -0.695 108.103 108.800 -0.004 0.000 2.750 96 G HA2 0.226 4.186 3.960 -0.000 0.000 0.250 96 G HA3 0.226 4.186 3.960 -0.000 0.000 0.250 96 G C 0.778 175.659 174.900 -0.031 0.000 1.230 96 G CA 0.552 45.643 45.100 -0.016 0.000 0.883 96 G HN 0.436 nan 8.290 nan 0.000 0.573 97 T N -3.469 111.056 114.554 -0.048 0.000 2.966 97 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 97 T C 0.841 175.479 174.700 -0.102 0.000 0.961 97 T CA -0.167 61.901 62.100 -0.053 0.000 0.915 97 T CB 0.442 69.295 68.868 -0.025 0.000 1.186 97 T HN 0.376 nan 8.240 nan 0.000 0.505 98 R N 0.150 120.546 120.500 -0.175 0.000 2.892 98 R HA 0.794 5.134 4.340 -0.000 0.000 0.265 98 R C -1.424 174.525 176.300 -0.585 0.000 1.025 98 R CA -0.932 54.966 56.100 -0.337 0.000 0.982 98 R CB 1.286 31.387 30.300 -0.331 0.000 1.185 98 R HN 0.203 nan 8.270 nan 0.000 0.484 99 I N 0.708 120.860 120.570 -0.696 0.000 2.689 99 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 99 I C -0.962 174.664 176.117 -0.819 0.000 1.059 99 I CA -0.598 60.303 61.300 -0.665 0.000 1.055 99 I CB 1.627 39.448 38.000 -0.299 0.000 1.243 99 I HN 0.409 nan 8.210 nan 0.000 0.425 100 F N 2.478 122.398 119.950 -0.049 0.000 2.579 100 F HA 0.789 5.316 4.527 0.000 0.000 0.324 100 F C 0.796 176.555 175.800 -0.069 0.000 1.058 100 F CA -0.717 57.254 58.000 -0.048 0.000 0.944 100 F CB 1.717 40.691 39.000 -0.042 0.000 1.245 100 F HN 0.680 nan 8.300 nan 0.000 0.477 101 G N 1.887 110.766 108.800 0.131 0.000 2.825 101 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.684 101 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.684 101 G C -2.991 171.893 174.900 -0.027 0.000 1.528 101 G CA -1.303 43.811 45.100 0.024 0.000 0.963 101 G HN 0.487 nan 8.290 nan 0.000 0.577 102 P HA 0.551 nan 4.420 nan 0.000 0.275 102 P C 0.460 177.703 177.300 -0.094 0.000 1.270 102 P CA 0.649 63.741 63.100 -0.013 0.000 0.791 102 P CB 1.215 32.962 31.700 0.079 0.000 1.089 103 V N -4.435 115.460 119.914 -0.030 0.000 3.080 103 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 103 V C -0.765 175.379 176.094 0.083 0.000 1.389 103 V CA -0.726 61.544 62.300 -0.050 0.000 1.049 103 V CB 1.158 32.935 31.823 -0.076 0.000 1.078 103 V HN 0.751 nan 8.190 nan 0.000 0.468 104 T N -0.871 113.734 114.554 0.084 0.000 2.863 104 T HA 0.514 4.863 4.350 -0.000 0.000 0.285 104 T C 0.885 175.628 174.700 0.072 0.000 1.009 104 T CA -0.230 61.946 62.100 0.126 0.000 0.989 104 T CB 1.871 70.844 68.868 0.176 0.000 1.004 104 T HN 1.203 nan 8.240 nan 0.000 0.455 105 R N 1.452 121.990 120.500 0.064 0.000 2.211 105 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 105 R C 0.690 177.023 176.300 0.055 0.000 1.144 105 R CA 1.447 57.577 56.100 0.050 0.000 0.992 105 R CB -0.986 29.338 30.300 0.041 0.000 0.869 105 R HN 0.707 nan 8.270 nan 0.000 0.462 106 E N 0.754 120.990 120.200 0.059 0.000 2.401 106 E HA -0.058 4.292 4.350 -0.000 0.000 0.199 106 E C 1.277 177.927 176.600 0.084 0.000 1.023 106 E CA 0.423 56.861 56.400 0.064 0.000 0.859 106 E CB -0.153 29.584 29.700 0.062 0.000 0.780 106 E HN 0.137 nan 8.360 nan 0.000 0.523 107 L N -0.134 121.136 121.223 0.077 0.000 2.599 107 L HA 0.087 4.427 4.340 -0.000 0.000 0.230 107 L C 1.462 178.434 176.870 0.170 0.000 1.141 107 L CA 0.552 55.456 54.840 0.106 0.000 0.877 107 L CB -0.119 41.948 42.059 0.013 0.000 1.009 107 L HN -0.130 nan 8.230 nan 0.000 0.447 108 R N -0.447 120.120 120.500 0.111 0.000 2.416 108 R HA 0.007 4.347 4.340 -0.000 0.000 0.205 108 R C 0.517 176.871 176.300 0.090 0.000 1.150 108 R CA 0.121 56.275 56.100 0.090 0.000 1.139 108 R CB -0.776 29.558 30.300 0.057 0.000 0.861 108 R HN 0.235 nan 8.270 nan 0.000 0.480 109 S N 0.614 116.400 115.700 0.142 0.000 2.584 109 S HA 0.010 4.480 4.470 -0.000 0.000 0.270 109 S C 0.869 175.455 174.600 -0.023 0.000 1.346 109 S CA -0.729 57.508 58.200 0.062 0.000 1.018 109 S CB 0.973 64.220 63.200 0.079 0.000 0.899 109 S HN 0.304 nan 8.310 nan 0.000 0.542 110 E N 2.245 122.388 120.200 -0.094 0.000 2.038 110 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 110 E C 1.738 178.234 176.600 -0.173 0.000 1.000 110 E CA 1.128 57.465 56.400 -0.104 0.000 0.803 110 E CB -0.282 29.361 29.700 -0.095 0.000 0.750 110 E HN 0.677 nan 8.360 nan 0.000 0.448 111 K N 0.187 120.363 120.400 -0.373 0.000 2.616 111 K HA -0.046 4.274 4.320 -0.000 0.000 0.192 111 K C 0.720 177.053 176.600 -0.444 0.000 1.031 111 K CA 0.613 56.620 56.287 -0.467 0.000 1.004 111 K CB -0.349 31.773 32.500 -0.630 0.000 0.810 111 K HN 0.196 nan 8.250 nan 0.000 0.497 112 F N -0.439 119.506 119.950 -0.008 0.000 2.817 112 F HA 0.217 4.744 4.527 -0.000 0.000 0.319 112 F C 1.539 177.330 175.800 -0.014 0.000 1.136 112 F CA -0.927 57.066 58.000 -0.012 0.000 1.177 112 F CB 0.468 39.463 39.000 -0.009 0.000 1.088 112 F HN -0.134 nan 8.300 nan 0.000 0.520 113 M N 1.241 120.911 119.600 0.117 0.000 2.132 113 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 113 M C 2.279 178.613 176.300 0.056 0.000 1.065 113 M CA 1.895 57.238 55.300 0.070 0.000 1.122 113 M CB -0.260 32.358 32.600 0.030 0.000 1.365 113 M HN -0.028 nan 8.290 nan 0.000 0.411 114 K N -0.041 120.390 120.400 0.053 0.000 2.160 114 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 114 K C 1.749 178.361 176.600 0.021 0.000 1.047 114 K CA 1.473 57.777 56.287 0.028 0.000 0.930 114 K CB -0.541 31.974 32.500 0.026 0.000 0.720 114 K HN 0.489 nan 8.250 nan 0.000 0.450 115 I N 0.365 120.967 120.570 0.052 0.000 3.001 115 I HA -0.137 4.033 4.170 -0.000 0.000 0.268 115 I C 1.043 177.149 176.117 -0.018 0.000 1.267 115 I CA 0.499 61.802 61.300 0.005 0.000 1.472 115 I CB 0.158 38.157 38.000 -0.002 0.000 1.089 115 I HN 0.255 nan 8.210 nan 0.000 0.468 116 I N -3.829 116.746 120.570 0.007 0.000 3.445 116 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 116 I C 2.215 178.327 176.117 -0.008 0.000 1.198 116 I CA 0.514 61.814 61.300 -0.000 0.000 1.417 116 I CB -0.679 37.334 38.000 0.022 0.000 1.205 116 I HN -0.215 nan 8.210 nan 0.000 0.448 117 S N 1.857 117.555 115.700 -0.004 0.000 2.370 117 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 117 S C 1.345 175.932 174.600 -0.022 0.000 1.033 117 S CA 1.234 59.429 58.200 -0.008 0.000 1.011 117 S CB -0.617 62.579 63.200 -0.005 0.000 0.852 117 S HN 0.265 nan 8.310 nan 0.000 0.457 118 L N 1.201 122.401 121.223 -0.038 0.000 2.361 118 L HA 0.314 4.654 4.340 -0.000 0.000 0.161 118 L C 0.970 177.801 176.870 -0.064 0.000 0.893 118 L CA 1.091 55.891 54.840 -0.066 0.000 1.513 118 L CB -1.249 40.748 42.059 -0.103 0.000 1.826 118 L HN 0.442 nan 8.230 nan 0.000 0.453 119 A N -0.934 121.827 122.820 -0.098 0.000 2.410 119 A HA -0.113 4.207 4.320 -0.000 0.000 0.677 119 A C -1.540 176.022 177.584 -0.037 0.000 0.182 119 A CA 0.163 52.153 52.037 -0.078 0.000 0.178 119 A CB -1.729 17.231 19.000 -0.066 0.000 3.914 119 A HN 0.591 nan 8.150 nan 0.000 0.540 120 P HA -0.057 nan 4.420 nan 0.000 0.216 120 P C 0.574 177.881 177.300 0.011 0.000 1.153 120 P CA 1.788 64.892 63.100 0.007 0.000 0.848 120 P CB 0.294 32.010 31.700 0.027 0.000 0.787 121 E N -1.472 118.736 120.200 0.013 0.000 2.392 121 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 121 E C -0.580 176.039 176.600 0.031 0.000 0.924 121 E CA -1.010 55.406 56.400 0.026 0.000 0.784 121 E CB 2.350 32.074 29.700 0.041 0.000 1.292 121 E HN -0.309 nan 8.360 nan 0.000 0.447 122 V N 0.000 119.937 119.914 0.038 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.327 62.300 0.045 0.000 1.235 122 V CB 0.000 31.868 31.823 0.075 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556