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 2zjp_1_J DATA FIRST_RESID 6 DATA SEQUENCE KRTKFRKQFR GRMTGDAKGG DYVAFGDYGL IAMEPAWIKS NQIEACRIVM DATA SEQUENCE SRHFRRGGKI YIRIFPDKPV TKKPAETRMG KGKGAVEYWV SVVKPGRVMF DATA SEQUENCE EVAGVTEEQA KEAFRLAGHK LPIQTKMVKR EVYDEA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.377 176.600 -0.372 0.000 0.988 6 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 6 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 7 R N 1.713 122.075 120.500 -0.230 0.000 2.368 7 R HA 0.320 4.660 4.340 0.000 0.000 0.302 7 R C -0.339 175.727 176.300 -0.391 0.000 1.002 7 R CA -0.498 55.334 56.100 -0.447 0.000 0.929 7 R CB 1.450 31.585 30.300 -0.274 0.000 1.073 7 R HN 0.242 nan 8.270 nan 0.000 0.464 8 T N 1.073 115.279 114.554 -0.579 0.000 2.926 8 T HA 0.040 4.390 4.350 0.000 0.000 0.307 8 T C 0.952 175.523 174.700 -0.215 0.000 1.059 8 T CA -0.210 61.783 62.100 -0.178 0.000 1.122 8 T CB 0.552 69.314 68.868 -0.177 0.000 0.972 8 T HN 0.690 nan 8.240 nan 0.000 0.545 9 K N 2.135 122.502 120.400 -0.054 0.000 2.280 9 K HA 0.105 4.425 4.320 0.000 0.000 0.202 9 K C 0.010 176.688 176.600 0.130 0.000 1.047 9 K CA 0.589 56.877 56.287 0.001 0.000 0.942 9 K CB 0.013 32.522 32.500 0.015 0.000 0.739 9 K HN 0.525 nan 8.250 nan 0.000 0.457 10 F N -0.979 118.908 119.950 -0.105 0.000 2.843 10 F HA 0.335 4.862 4.527 0.000 0.000 0.323 10 F C -1.065 174.708 175.800 -0.045 0.000 1.142 10 F CA -1.145 56.818 58.000 -0.062 0.000 0.925 10 F CB 0.865 39.841 39.000 -0.039 0.000 1.277 10 F HN -0.303 nan 8.300 nan 0.000 0.446 11 R N 2.345 122.429 120.500 -0.694 0.000 4.495 11 R HA 0.242 4.582 4.340 0.000 0.000 0.211 11 R C -0.058 175.908 176.300 -0.558 0.000 0.884 11 R CA 0.243 55.986 56.100 -0.595 0.000 0.622 11 R CB 0.429 30.613 30.300 -0.193 0.000 1.902 11 R HN 0.734 nan 8.270 nan 0.000 0.356 12 K N 0.152 120.418 120.400 -0.224 0.000 2.159 12 K HA 0.158 4.478 4.320 0.000 0.000 0.210 12 K C 1.023 177.590 176.600 -0.055 0.000 1.026 12 K CA 1.746 57.968 56.287 -0.110 0.000 0.959 12 K CB 0.457 32.932 32.500 -0.043 0.000 0.890 12 K HN 0.413 nan 8.250 nan 0.000 0.459 13 Q N -3.403 116.335 119.800 -0.103 0.000 7.947 13 Q HA 0.023 4.363 4.340 0.000 0.000 0.369 13 Q C -0.946 174.619 176.000 -0.726 0.000 0.943 13 Q CA -0.012 55.551 55.803 -0.399 0.000 0.540 13 Q CB 0.063 28.502 28.738 -0.498 0.000 0.161 13 Q HN 0.150 nan 8.270 nan 0.000 0.898 14 F N -0.339 119.641 119.950 0.051 0.000 2.740 14 F HA 0.749 5.276 4.527 0.000 0.000 0.357 14 F C 0.569 176.382 175.800 0.020 0.000 1.141 14 F CA -0.576 57.440 58.000 0.026 0.000 1.044 14 F CB 1.433 40.445 39.000 0.021 0.000 1.430 14 F HN -0.089 nan 8.300 nan 0.000 0.518 15 R N -1.334 119.331 120.500 0.275 0.000 3.985 15 R HA 0.696 5.036 4.340 0.000 0.000 0.253 15 R C -0.617 175.760 176.300 0.128 0.000 0.994 15 R CA -0.482 55.703 56.100 0.142 0.000 0.806 15 R CB 1.070 31.410 30.300 0.067 0.000 1.750 15 R HN 0.847 nan 8.270 nan 0.000 0.388 16 G N -0.258 108.613 108.800 0.118 0.000 3.046 16 G HA2 0.445 4.405 3.960 0.000 0.000 0.137 16 G HA3 0.445 4.405 3.960 0.000 0.000 0.137 16 G C -1.637 173.381 174.900 0.197 0.000 1.207 16 G CA -0.229 44.952 45.100 0.135 0.000 1.218 16 G HN 0.570 nan 8.290 nan 0.000 0.625 17 R N -1.421 119.182 120.500 0.172 0.000 2.774 17 R HA 0.716 5.056 4.340 0.000 0.000 0.279 17 R C -1.509 174.885 176.300 0.157 0.000 1.022 17 R CA -0.746 55.497 56.100 0.239 0.000 0.855 17 R CB 0.918 31.420 30.300 0.337 0.000 1.279 17 R HN 1.080 nan 8.270 nan 0.000 0.485 18 M N 0.219 119.925 119.600 0.177 0.000 3.274 18 M HA 0.192 4.672 4.480 0.000 0.000 0.248 18 M C -1.941 174.430 176.300 0.118 0.000 0.778 18 M CA -0.285 55.084 55.300 0.115 0.000 0.843 18 M CB 2.233 34.877 32.600 0.075 0.000 1.507 18 M HN 0.934 nan 8.290 nan 0.000 0.581 19 T N 0.625 115.226 114.554 0.078 0.000 2.932 19 T HA 0.792 5.142 4.350 0.000 0.000 0.318 19 T C -0.957 173.769 174.700 0.043 0.000 1.265 19 T CA -0.140 62.001 62.100 0.068 0.000 1.036 19 T CB 2.169 71.082 68.868 0.075 0.000 1.209 19 T HN 0.977 nan 8.240 nan 0.000 0.484 20 G N 1.867 110.689 108.800 0.037 0.000 2.717 20 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 20 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 20 G C -1.146 173.768 174.900 0.023 0.000 1.424 20 G CA -0.957 44.159 45.100 0.026 0.000 1.033 20 G HN 0.847 nan 8.290 nan 0.000 0.577 21 D N 1.209 121.620 120.400 0.019 0.000 2.860 21 D HA 0.144 4.784 4.640 0.000 0.000 0.210 21 D C 1.196 177.506 176.300 0.016 0.000 1.139 21 D CA 0.847 54.858 54.000 0.017 0.000 0.821 21 D CB 0.468 41.278 40.800 0.015 0.000 1.196 21 D HN 0.984 nan 8.370 nan 0.000 0.522 22 A N 1.832 124.661 122.820 0.015 0.000 2.474 22 A HA -0.001 4.319 4.320 0.000 0.000 0.286 22 A C 1.261 178.854 177.584 0.014 0.000 1.196 22 A CA 1.449 53.493 52.037 0.012 0.000 0.924 22 A CB 0.082 19.089 19.000 0.012 0.000 1.120 22 A HN 0.885 nan 8.150 nan 0.000 0.530 23 K N -2.820 117.588 120.400 0.013 0.000 3.019 23 K HA 0.128 4.448 4.320 0.000 0.000 0.192 23 K C 1.042 177.651 176.600 0.015 0.000 1.680 23 K CA 0.565 56.860 56.287 0.013 0.000 1.375 23 K CB -0.065 32.441 32.500 0.010 0.000 1.968 23 K HN 0.803 nan 8.250 nan 0.000 0.624 24 G N 1.006 109.814 108.800 0.013 0.000 3.814 24 G HA2 0.312 4.272 3.960 0.000 0.000 0.293 24 G HA3 0.312 4.272 3.960 0.000 0.000 0.293 24 G C -0.113 174.801 174.900 0.022 0.000 1.243 24 G CA 0.023 45.133 45.100 0.017 0.000 1.053 24 G HN 0.229 nan 8.290 nan 0.000 0.562 25 G N 0.171 108.987 108.800 0.027 0.000 3.102 25 G HA2 0.343 4.303 3.960 0.000 0.000 0.345 25 G HA3 0.343 4.303 3.960 0.000 0.000 0.345 25 G C 0.163 175.107 174.900 0.072 0.000 1.200 25 G CA -0.277 44.841 45.100 0.030 0.000 1.163 25 G HN 0.171 nan 8.290 nan 0.000 0.465 26 D N 1.496 121.939 120.400 0.072 0.000 1.373 26 D HA -0.051 4.589 4.640 0.000 0.000 0.334 26 D C 0.218 176.660 176.300 0.237 0.000 1.342 26 D CA 1.120 55.182 54.000 0.103 0.000 1.103 26 D CB 0.364 41.201 40.800 0.061 0.000 2.095 26 D HN 0.305 nan 8.370 nan 0.000 0.673 27 Y N -2.140 118.138 120.300 -0.038 0.000 1.856 27 Y HA 0.066 4.616 4.550 0.000 0.000 0.265 27 Y C -0.661 175.210 175.900 -0.049 0.000 1.589 27 Y CA -0.443 57.634 58.100 -0.038 0.000 1.059 27 Y CB 0.098 38.518 38.460 -0.067 0.000 4.751 27 Y HN -0.044 nan 8.280 nan 0.000 0.140 28 V N 2.452 122.464 119.914 0.163 0.000 2.681 28 V HA 0.320 4.440 4.120 0.000 0.000 0.306 28 V C -0.078 175.970 176.094 -0.077 0.000 1.077 28 V CA 1.356 63.661 62.300 0.007 0.000 1.224 28 V CB -0.454 31.320 31.823 -0.081 0.000 0.879 28 V HN 0.918 nan 8.190 nan 0.000 0.494 29 A N 4.731 127.477 122.820 -0.124 0.000 2.319 29 A HA 0.549 4.869 4.320 0.000 0.000 0.298 29 A C -0.455 176.935 177.584 -0.324 0.000 1.003 29 A CA -0.605 51.235 52.037 -0.329 0.000 0.901 29 A CB -0.116 18.691 19.000 -0.321 0.000 1.042 29 A HN 1.186 nan 8.150 nan 0.000 0.352 30 F N -0.710 119.046 119.950 -0.324 0.000 2.840 30 F HA 0.004 4.531 4.527 0.000 0.000 0.310 30 F C 1.020 176.427 175.800 -0.656 0.000 0.688 30 F CA 2.053 59.606 58.000 -0.745 0.000 1.286 30 F CB -1.246 36.877 39.000 -1.462 0.000 1.612 30 F HN 2.186 nan 8.300 nan 0.000 0.335 31 G N -0.951 107.759 108.800 -0.151 0.000 2.340 31 G HA2 0.418 4.378 3.960 0.000 0.000 0.298 31 G HA3 0.418 4.378 3.960 0.000 0.000 0.298 31 G C -0.390 174.482 174.900 -0.046 0.000 1.498 31 G CA -0.142 44.934 45.100 -0.041 0.000 0.847 31 G HN -0.110 nan 8.290 nan 0.000 0.594 32 D N -0.974 119.361 120.400 -0.108 0.000 2.216 32 D HA 0.149 4.789 4.640 0.000 0.000 0.208 32 D C 0.173 176.421 176.300 -0.087 0.000 0.960 32 D CA 1.283 55.161 54.000 -0.202 0.000 0.861 32 D CB 0.095 40.617 40.800 -0.462 0.000 0.985 32 D HN 0.289 nan 8.370 nan 0.000 0.493 33 Y N 0.057 120.407 120.300 0.082 0.000 2.352 33 Y HA 0.634 5.184 4.550 0.000 0.000 0.326 33 Y C 0.873 176.915 175.900 0.238 0.000 1.166 33 Y CA -1.424 56.750 58.100 0.123 0.000 1.182 33 Y CB 1.845 40.329 38.460 0.041 0.000 1.216 33 Y HN -0.184 nan 8.280 nan 0.000 0.474 34 G N 2.273 111.380 108.800 0.512 0.000 2.753 34 G HA2 0.464 4.424 3.960 0.000 0.000 0.295 34 G HA3 0.464 4.424 3.960 0.000 0.000 0.295 34 G C -2.333 172.726 174.900 0.264 0.000 1.437 34 G CA -0.714 44.652 45.100 0.443 0.000 1.094 34 G HN 0.510 nan 8.290 nan 0.000 0.540 35 L N 2.969 124.056 121.223 -0.226 0.000 2.276 35 L HA 0.749 5.089 4.340 0.000 0.000 0.286 35 L C -0.421 176.213 176.870 -0.394 0.000 1.061 35 L CA -0.705 53.686 54.840 -0.748 0.000 0.807 35 L CB 0.490 41.512 42.059 -1.729 0.000 1.177 35 L HN 0.420 nan 8.230 nan 0.000 0.429 36 I N 4.184 124.578 120.570 -0.294 0.000 2.648 36 I HA 0.612 4.782 4.170 0.000 0.000 0.304 36 I C 0.074 176.083 176.117 -0.179 0.000 1.009 36 I CA -1.021 60.131 61.300 -0.247 0.000 1.114 36 I CB 1.946 39.790 38.000 -0.260 0.000 1.293 36 I HN 0.800 nan 8.210 nan 0.000 0.449 37 A N 5.916 128.644 122.820 -0.154 0.000 2.328 37 A HA 0.592 4.912 4.320 0.000 0.000 0.284 37 A C 0.184 177.729 177.584 -0.065 0.000 1.160 37 A CA -0.324 51.650 52.037 -0.106 0.000 0.818 37 A CB 0.401 19.338 19.000 -0.105 0.000 1.087 37 A HN 0.854 nan 8.150 nan 0.000 0.504 38 M N 1.136 120.708 119.600 -0.048 0.000 2.412 38 M HA 0.262 4.742 4.480 0.000 0.000 0.315 38 M C 0.103 176.394 176.300 -0.016 0.000 1.092 38 M CA 0.514 55.799 55.300 -0.025 0.000 0.974 38 M CB 0.452 33.039 32.600 -0.022 0.000 1.437 38 M HN 0.811 nan 8.290 nan 0.000 0.524 39 E N 0.776 120.966 120.200 -0.018 0.000 2.343 39 E HA 0.336 4.686 4.350 0.000 0.000 0.278 39 E C -2.643 173.958 176.600 0.002 0.000 0.910 39 E CA -2.062 54.333 56.400 -0.008 0.000 0.757 39 E CB 2.825 32.518 29.700 -0.012 0.000 1.218 39 E HN -0.186 nan 8.360 nan 0.000 0.435 40 P HA 0.132 nan 4.420 nan 0.000 0.267 40 P C -1.290 176.045 177.300 0.057 0.000 1.328 40 P CA 0.352 63.474 63.100 0.036 0.000 0.990 40 P CB 0.637 32.356 31.700 0.032 0.000 1.168 41 A N 2.575 125.449 122.820 0.090 0.000 2.539 41 A HA 0.840 5.160 4.320 0.000 0.000 0.272 41 A C -1.749 176.038 177.584 0.337 0.000 1.286 41 A CA -0.455 51.666 52.037 0.141 0.000 0.792 41 A CB 1.023 20.067 19.000 0.074 0.000 1.355 41 A HN 0.304 nan 8.150 nan 0.000 0.472 42 W N 0.238 121.502 121.300 -0.060 0.000 2.647 42 W HA 0.569 5.229 4.660 0.000 0.000 0.328 42 W C -1.153 175.305 176.519 -0.102 0.000 1.018 42 W CA -0.709 56.587 57.345 -0.083 0.000 1.245 42 W CB 1.528 30.928 29.460 -0.099 0.000 1.356 42 W HN 0.307 nan 8.180 nan 0.000 0.443 43 I N 4.591 125.193 120.570 0.054 0.000 2.306 43 I HA 0.160 4.330 4.170 0.000 0.000 0.288 43 I C 0.361 176.443 176.117 -0.058 0.000 1.036 43 I CA -1.337 59.964 61.300 0.000 0.000 1.221 43 I CB 0.475 38.459 38.000 -0.027 0.000 1.385 43 I HN 0.167 nan 8.210 nan 0.000 0.472 44 K N 3.364 123.729 120.400 -0.058 0.000 2.485 44 K HA -0.015 4.305 4.320 0.000 0.000 0.277 44 K C 1.498 178.075 176.600 -0.038 0.000 0.990 44 K CA 0.177 56.401 56.287 -0.106 0.000 0.994 44 K CB 0.527 32.995 32.500 -0.054 0.000 0.906 44 K HN 0.704 nan 8.250 nan 0.000 0.488 45 S N 2.276 117.963 115.700 -0.022 0.000 2.359 45 S HA -0.290 4.180 4.470 0.000 0.000 0.222 45 S C 1.490 176.104 174.600 0.022 0.000 1.038 45 S CA 1.715 59.906 58.200 -0.015 0.000 1.051 45 S CB -0.751 62.463 63.200 0.023 0.000 0.944 45 S HN 0.758 nan 8.310 nan 0.000 0.433 46 N N 1.932 120.668 118.700 0.060 0.000 2.430 46 N HA -0.170 4.570 4.740 0.000 0.000 0.186 46 N C 1.555 177.099 175.510 0.056 0.000 1.032 46 N CA 1.396 54.483 53.050 0.062 0.000 0.893 46 N CB -0.833 37.703 38.487 0.081 0.000 0.957 46 N HN 0.681 nan 8.380 nan 0.000 0.442 47 Q N -0.482 119.351 119.800 0.055 0.000 2.488 47 Q HA 0.147 4.487 4.340 0.000 0.000 0.211 47 Q C 1.354 177.403 176.000 0.081 0.000 0.967 47 Q CA 0.505 56.345 55.803 0.061 0.000 0.926 47 Q CB 0.035 28.806 28.738 0.056 0.000 0.992 47 Q HN 0.596 nan 8.270 nan 0.000 0.506 48 I N -0.166 120.451 120.570 0.079 0.000 2.628 48 I HA -0.126 4.044 4.170 0.000 0.000 0.255 48 I C 1.978 178.142 176.117 0.079 0.000 1.119 48 I CA 0.278 61.656 61.300 0.130 0.000 1.448 48 I CB 0.010 38.072 38.000 0.104 0.000 1.133 48 I HN 0.065 nan 8.210 nan 0.000 0.438 49 E N 1.705 121.933 120.200 0.047 0.000 2.021 49 E HA -0.274 4.076 4.350 0.000 0.000 0.200 49 E C 2.345 178.949 176.600 0.005 0.000 1.015 49 E CA 1.753 58.168 56.400 0.024 0.000 0.824 49 E CB -0.676 29.040 29.700 0.026 0.000 0.762 49 E HN 0.431 nan 8.360 nan 0.000 0.454 50 A N 1.105 123.934 122.820 0.015 0.000 1.954 50 A HA -0.311 4.009 4.320 0.000 0.000 0.222 50 A C 2.688 180.255 177.584 -0.028 0.000 1.199 50 A CA 2.110 54.149 52.037 0.003 0.000 0.657 50 A CB -1.189 17.825 19.000 0.022 0.000 0.823 50 A HN 0.391 nan 8.150 nan 0.000 0.463 51 C N -1.697 117.582 119.300 -0.034 0.000 2.610 51 C HA -0.018 4.442 4.460 0.000 0.000 0.285 51 C C 2.851 177.704 174.990 -0.230 0.000 1.267 51 C CA 1.010 59.942 59.018 -0.144 0.000 1.716 51 C CB -0.965 26.681 27.740 -0.156 0.000 2.117 51 C HN 0.734 nan 8.230 nan 0.000 0.481 52 R N 1.245 121.632 120.500 -0.188 0.000 2.136 52 R HA -0.180 4.160 4.340 0.000 0.000 0.242 52 R C 1.931 178.152 176.300 -0.132 0.000 1.131 52 R CA 2.207 58.210 56.100 -0.162 0.000 0.937 52 R CB -0.981 29.288 30.300 -0.051 0.000 0.863 52 R HN 0.576 nan 8.270 nan 0.000 0.435 53 I N 0.452 120.973 120.570 -0.081 0.000 2.076 53 I HA -0.299 3.871 4.170 0.000 0.000 0.237 53 I C 2.617 178.682 176.117 -0.087 0.000 1.059 53 I CA 1.501 62.763 61.300 -0.063 0.000 1.317 53 I CB -0.680 37.299 38.000 -0.034 0.000 1.037 53 I HN 0.014 nan 8.210 nan 0.000 0.398 54 V N 1.001 120.862 119.914 -0.089 0.000 2.257 54 V HA -0.421 3.699 4.120 0.000 0.000 0.257 54 V C 2.524 178.535 176.094 -0.138 0.000 1.077 54 V CA 2.587 64.829 62.300 -0.096 0.000 1.063 54 V CB -0.577 31.190 31.823 -0.093 0.000 0.664 54 V HN 0.394 nan 8.190 nan 0.000 0.450 55 M N -1.026 118.444 119.600 -0.217 0.000 2.066 55 M HA -0.173 4.307 4.480 0.000 0.000 0.259 55 M C 2.385 178.490 176.300 -0.324 0.000 1.074 55 M CA 2.239 57.323 55.300 -0.360 0.000 1.114 55 M CB -0.674 31.660 32.600 -0.443 0.000 1.306 55 M HN 0.363 nan 8.290 nan 0.000 0.411 56 S N 0.481 116.068 115.700 -0.189 0.000 2.452 56 S HA -0.244 4.226 4.470 0.000 0.000 0.253 56 S C 1.765 176.357 174.600 -0.015 0.000 1.061 56 S CA 1.695 59.853 58.200 -0.070 0.000 1.273 56 S CB -0.667 62.515 63.200 -0.031 0.000 1.191 56 S HN 0.353 nan 8.310 nan 0.000 0.430 57 R N 0.547 121.044 120.500 -0.006 0.000 2.224 57 R HA -0.235 4.105 4.340 0.000 0.000 0.255 57 R C 2.044 178.414 176.300 0.116 0.000 1.130 57 R CA 2.338 58.462 56.100 0.039 0.000 0.957 57 R CB -1.721 28.590 30.300 0.018 0.000 0.907 57 R HN 0.596 nan 8.270 nan 0.000 0.446 58 H N -0.418 118.624 119.070 -0.047 0.000 2.457 58 H HA 0.101 4.657 4.556 0.000 0.000 0.294 58 H C 0.043 175.543 175.328 0.287 0.000 1.064 58 H CA 0.589 56.660 56.048 0.039 0.000 1.330 58 H CB -0.070 29.661 29.762 -0.053 0.000 1.395 58 H HN 0.109 nan 8.280 nan 0.000 0.541 59 F N 0.541 120.468 119.950 -0.038 0.000 2.313 59 F HA 0.177 4.704 4.527 0.000 0.000 0.369 59 F C 1.146 176.915 175.800 -0.052 0.000 1.109 59 F CA -0.997 56.946 58.000 -0.096 0.000 1.132 59 F CB 0.995 39.957 39.000 -0.064 0.000 1.291 59 F HN -0.093 nan 8.300 nan 0.000 0.496 60 R N 1.814 122.377 120.500 0.106 0.000 2.127 60 R HA -0.007 4.333 4.340 0.000 0.000 0.238 60 R C 0.097 176.425 176.300 0.046 0.000 1.134 60 R CA 1.372 57.506 56.100 0.057 0.000 0.975 60 R CB -0.003 30.310 30.300 0.021 0.000 0.865 60 R HN 0.569 nan 8.270 nan 0.000 0.447 61 R N -3.675 116.845 120.500 0.034 0.000 2.733 61 R HA 0.472 4.812 4.340 0.000 0.000 0.272 61 R C -0.076 176.221 176.300 -0.005 0.000 1.029 61 R CA -0.215 55.895 56.100 0.016 0.000 0.888 61 R CB 1.980 32.275 30.300 -0.008 0.000 1.251 61 R HN 0.179 nan 8.270 nan 0.000 0.464 62 G N -0.673 108.127 108.800 0.000 0.000 3.435 62 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 62 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 62 G C 0.678 175.593 174.900 0.026 0.000 1.497 62 G CA 0.087 45.178 45.100 -0.015 0.000 1.043 62 G HN 1.347 nan 8.290 nan 0.000 0.466 63 G N 0.595 109.439 108.800 0.073 0.000 2.269 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 63 G C 0.693 175.594 174.900 0.002 0.000 1.008 63 G CA 1.825 46.946 45.100 0.036 0.000 0.774 63 G HN 1.458 nan 8.290 nan 0.000 0.511 64 K N -0.184 120.270 120.400 0.091 0.000 2.589 64 K HA 0.443 4.763 4.320 0.000 0.000 0.204 64 K C 0.739 177.506 176.600 0.277 0.000 1.029 64 K CA 0.180 56.566 56.287 0.166 0.000 1.177 64 K CB 0.130 32.738 32.500 0.181 0.000 0.902 64 K HN 0.548 nan 8.250 nan 0.000 0.501 65 I N 0.969 121.625 120.570 0.142 0.000 2.331 65 I HA 0.219 4.389 4.170 0.000 0.000 0.292 65 I C -0.656 175.504 176.117 0.071 0.000 0.998 65 I CA -1.169 60.270 61.300 0.233 0.000 1.267 65 I CB 0.529 38.622 38.000 0.155 0.000 1.386 65 I HN -0.039 nan 8.210 nan 0.000 0.476 66 Y N 6.087 126.506 120.300 0.198 0.000 2.352 66 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 66 Y C 0.095 176.134 175.900 0.233 0.000 0.992 66 Y CA -0.911 57.267 58.100 0.129 0.000 1.100 66 Y CB 1.484 39.974 38.460 0.050 0.000 1.192 66 Y HN 0.380 nan 8.280 nan 0.000 0.458 67 I N 5.335 126.073 120.570 0.279 0.000 2.503 67 I HA 0.293 4.463 4.170 0.000 0.000 0.277 67 I C 0.359 176.547 176.117 0.118 0.000 1.078 67 I CA -0.527 60.938 61.300 0.275 0.000 1.184 67 I CB 0.464 38.653 38.000 0.314 0.000 1.353 67 I HN 0.598 nan 8.210 nan 0.000 0.490 68 R N 6.428 126.966 120.500 0.064 0.000 3.081 68 R HA 0.239 4.579 4.340 0.000 0.000 0.280 68 R C 0.075 176.378 176.300 0.006 0.000 1.372 68 R CA -0.015 56.108 56.100 0.039 0.000 1.242 68 R CB -0.547 29.790 30.300 0.062 0.000 1.316 68 R HN 0.660 nan 8.270 nan 0.000 0.585 69 I N -2.993 117.571 120.570 -0.010 0.000 2.956 69 I HA 0.400 4.570 4.170 0.000 0.000 0.311 69 I C -0.686 175.449 176.117 0.030 0.000 1.436 69 I CA -1.156 60.121 61.300 -0.038 0.000 0.872 69 I CB 0.245 38.135 38.000 -0.184 0.000 2.099 69 I HN -0.146 nan 8.210 nan 0.000 0.624 70 F N 4.565 124.477 119.950 -0.063 0.000 2.496 70 F HA 0.486 5.013 4.527 0.000 0.000 0.344 70 F C -2.128 173.629 175.800 -0.071 0.000 1.155 70 F CA -1.791 56.173 58.000 -0.059 0.000 1.302 70 F CB 0.709 39.670 39.000 -0.064 0.000 1.159 70 F HN 0.157 nan 8.300 nan 0.000 0.595 71 P HA 0.101 nan 4.420 nan 0.000 0.260 71 P C -1.118 175.890 177.300 -0.487 0.000 1.651 71 P CA 0.247 62.950 63.100 -0.661 0.000 1.139 71 P CB 0.226 31.565 31.700 -0.603 0.000 1.756 72 D N 2.698 123.031 120.400 -0.111 0.000 2.894 72 D HA 0.110 4.750 4.640 0.000 0.000 0.248 72 D C 0.105 176.412 176.300 0.012 0.000 1.291 72 D CA 0.393 54.414 54.000 0.035 0.000 0.840 72 D CB 0.263 41.121 40.800 0.098 0.000 1.044 72 D HN 0.220 nan 8.370 nan 0.000 0.484 73 K N 1.567 122.012 120.400 0.077 0.000 2.589 73 K HA 0.242 4.562 4.320 0.000 0.000 0.253 73 K C -3.115 173.573 176.600 0.146 0.000 0.974 73 K CA -1.374 54.932 56.287 0.032 0.000 0.835 73 K CB 2.911 35.246 32.500 -0.275 0.000 1.272 73 K HN -0.197 nan 8.250 nan 0.000 0.444 74 P HA 0.203 nan 4.420 nan 0.000 0.297 74 P C -0.738 176.424 177.300 -0.230 0.000 1.331 74 P CA -0.513 62.349 63.100 -0.397 0.000 0.803 74 P CB 1.434 33.031 31.700 -0.172 0.000 0.929 75 V N 2.856 122.640 119.914 -0.215 0.000 2.919 75 V HA 0.661 4.781 4.120 0.000 0.000 0.316 75 V C 1.019 177.174 176.094 0.102 0.000 1.077 75 V CA -0.577 61.783 62.300 0.099 0.000 0.977 75 V CB 1.625 33.669 31.823 0.368 0.000 1.039 75 V HN 0.703 nan 8.190 nan 0.000 0.441 76 T N 0.143 114.794 114.554 0.162 0.000 2.870 76 T HA 0.879 5.229 4.350 0.000 0.000 0.277 76 T C -0.529 174.192 174.700 0.036 0.000 1.000 76 T CA -0.664 61.494 62.100 0.096 0.000 0.982 76 T CB 2.236 71.186 68.868 0.136 0.000 1.249 76 T HN 0.689 nan 8.240 nan 0.000 0.589 77 K N -0.609 119.787 120.400 -0.007 0.000 2.499 77 K HA 0.437 4.757 4.320 0.000 0.000 0.277 77 K C -1.457 175.123 176.600 -0.034 0.000 1.025 77 K CA -0.901 55.358 56.287 -0.048 0.000 0.900 77 K CB 1.697 34.127 32.500 -0.117 0.000 1.494 77 K HN 0.719 nan 8.250 nan 0.000 0.442 78 K N 2.227 122.601 120.400 -0.043 0.000 2.336 78 K HA 0.226 4.546 4.320 0.000 0.000 0.290 78 K C -1.973 174.607 176.600 -0.032 0.000 1.067 78 K CA -1.403 54.863 56.287 -0.034 0.000 0.962 78 K CB 0.356 32.834 32.500 -0.036 0.000 1.008 78 K HN 0.200 nan 8.250 nan 0.000 0.467 79 P HA 0.044 nan 4.420 nan 0.000 0.262 79 P C -0.385 176.904 177.300 -0.019 0.000 1.647 79 P CA 0.522 63.611 63.100 -0.019 0.000 0.865 79 P CB 0.137 31.829 31.700 -0.013 0.000 1.834 80 A N -0.594 122.212 122.820 -0.023 0.000 3.882 80 A HA -0.240 4.080 4.320 0.000 0.000 0.242 80 A C 0.986 178.558 177.584 -0.018 0.000 0.824 80 A CA 1.680 53.705 52.037 -0.020 0.000 1.520 80 A CB -1.388 17.603 19.000 -0.016 0.000 0.993 80 A HN 0.434 nan 8.150 nan 0.000 0.728 81 E N -3.994 116.196 120.200 -0.018 0.000 0.443 81 E HA 0.333 4.683 4.350 0.000 0.000 0.135 81 E C 0.758 177.349 176.600 -0.016 0.000 2.503 81 E CA 1.198 57.588 56.400 -0.016 0.000 1.479 81 E CB -1.408 28.283 29.700 -0.014 0.000 0.540 81 E HN 2.118 nan 8.360 nan 0.000 0.891 82 T N -0.058 114.488 114.554 -0.014 0.000 14.101 82 T HA -0.358 3.992 4.350 0.000 0.000 0.419 82 T C 0.867 175.558 174.700 -0.015 0.000 1.441 82 T CA 3.496 65.588 62.100 -0.013 0.000 2.334 82 T CB -1.303 67.557 68.868 -0.013 0.000 2.762 82 T HN 1.557 nan 8.240 nan 0.000 0.292 83 R N -0.566 119.925 120.500 -0.016 0.000 1.617 83 R HA 0.038 4.378 4.340 0.000 0.000 0.362 83 R C 0.338 176.627 176.300 -0.018 0.000 0.202 83 R CA 1.171 57.261 56.100 -0.018 0.000 1.436 83 R CB -1.749 28.541 30.300 -0.017 0.000 1.815 83 R HN 0.769 nan 8.270 nan 0.000 0.203 84 M N 1.262 120.853 119.600 -0.015 0.000 3.663 84 M HA 0.404 4.884 4.480 0.000 0.000 0.198 84 M C 0.503 176.794 176.300 -0.015 0.000 1.365 84 M CA 0.749 56.040 55.300 -0.014 0.000 1.595 84 M CB 0.609 33.203 32.600 -0.011 0.000 1.120 84 M HN 0.415 nan 8.290 nan 0.000 0.522 85 G N 0.256 109.044 108.800 -0.020 0.000 2.619 85 G HA2 0.443 4.403 3.960 0.000 0.000 0.305 85 G HA3 0.443 4.403 3.960 0.000 0.000 0.305 85 G C -0.658 174.222 174.900 -0.032 0.000 1.330 85 G CA -0.705 44.382 45.100 -0.022 0.000 0.789 85 G HN 0.376 nan 8.290 nan 0.000 0.487 86 K N -1.024 119.352 120.400 -0.041 0.000 4.447 86 K HA 0.612 4.932 4.320 0.000 0.000 0.186 86 K C 1.090 177.633 176.600 -0.095 0.000 1.136 86 K CA 0.080 56.328 56.287 -0.065 0.000 1.893 86 K CB -0.409 32.050 32.500 -0.069 0.000 2.651 86 K HN 0.761 nan 8.250 nan 0.000 0.552 87 G N 1.235 109.946 108.800 -0.148 0.000 2.441 87 G HA2 0.285 4.245 3.960 0.000 0.000 0.243 87 G HA3 0.285 4.245 3.960 0.000 0.000 0.243 87 G C -0.872 173.959 174.900 -0.114 0.000 1.281 87 G CA -0.282 44.674 45.100 -0.241 0.000 0.854 87 G HN 0.332 nan 8.290 nan 0.000 0.560 88 K N 0.267 120.623 120.400 -0.072 0.000 2.263 88 K HA 0.601 4.921 4.320 0.000 0.000 0.249 88 K C 0.686 177.326 176.600 0.068 0.000 1.076 88 K CA -0.544 55.745 56.287 0.004 0.000 0.884 88 K CB 1.529 34.022 32.500 -0.012 0.000 1.394 88 K HN 0.781 nan 8.250 nan 0.000 0.476 89 G N 0.955 109.781 108.800 0.044 0.000 2.332 89 G HA2 -0.281 3.679 3.960 0.000 0.000 0.277 89 G HA3 -0.281 3.679 3.960 0.000 0.000 0.277 89 G C 0.793 175.736 174.900 0.072 0.000 0.884 89 G CA 0.810 45.929 45.100 0.031 0.000 1.251 89 G HN 0.659 nan 8.290 nan 0.000 0.462 90 A N -0.539 122.350 122.820 0.114 0.000 1.986 90 A HA 0.134 4.454 4.320 0.000 0.000 0.220 90 A C 1.693 179.201 177.584 -0.126 0.000 1.171 90 A CA 1.919 54.009 52.037 0.088 0.000 0.640 90 A CB 0.190 19.243 19.000 0.089 0.000 0.811 90 A HN 1.228 nan 8.150 nan 0.000 0.451 91 V N 0.143 119.992 119.914 -0.107 0.000 2.446 91 V HA 0.210 4.330 4.120 0.000 0.000 0.257 91 V C 0.802 176.799 176.094 -0.161 0.000 1.036 91 V CA 0.163 62.352 62.300 -0.185 0.000 1.196 91 V CB 0.450 32.230 31.823 -0.072 0.000 1.446 91 V HN 0.512 nan 8.190 nan 0.000 0.558 92 E N 2.358 122.449 120.200 -0.182 0.000 2.022 92 E HA 0.148 4.498 4.350 0.000 0.000 0.190 92 E C 0.285 176.827 176.600 -0.097 0.000 0.973 92 E CA 1.182 57.465 56.400 -0.194 0.000 0.816 92 E CB 0.300 29.845 29.700 -0.258 0.000 0.781 92 E HN 0.687 nan 8.360 nan 0.000 0.456 93 Y N -4.071 116.100 120.300 -0.216 0.000 2.662 93 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 93 Y C -1.132 174.639 175.900 -0.215 0.000 1.185 93 Y CA -1.817 56.202 58.100 -0.136 0.000 1.074 93 Y CB 0.352 38.807 38.460 -0.008 0.000 1.330 93 Y HN -0.084 nan 8.280 nan 0.000 0.458 94 W N 2.634 123.953 121.300 0.031 0.000 2.520 94 W HA 0.641 5.301 4.660 0.000 0.000 0.323 94 W C -1.031 175.331 176.519 -0.261 0.000 1.062 94 W CA -0.826 56.438 57.345 -0.135 0.000 1.215 94 W CB 2.231 31.603 29.460 -0.145 0.000 1.340 94 W HN 0.386 nan 8.180 nan 0.000 0.516 95 V N 1.809 121.662 119.914 -0.102 0.000 3.046 95 V HA 0.443 4.563 4.120 0.000 0.000 0.316 95 V C -0.143 175.810 176.094 -0.235 0.000 1.104 95 V CA -0.922 61.239 62.300 -0.232 0.000 1.006 95 V CB 1.855 33.444 31.823 -0.389 0.000 1.058 95 V HN 0.476 nan 8.190 nan 0.000 0.440 96 S N 1.418 116.990 115.700 -0.212 0.000 2.158 96 S HA 0.210 4.680 4.470 0.000 0.000 0.160 96 S C -0.069 174.440 174.600 -0.153 0.000 1.693 96 S CA -0.528 57.564 58.200 -0.179 0.000 1.251 96 S CB 0.416 63.525 63.200 -0.150 0.000 1.153 96 S HN 1.196 nan 8.310 nan 0.000 0.439 97 V N 2.788 122.571 119.914 -0.218 0.000 2.747 97 V HA 0.053 4.173 4.120 0.000 0.000 0.214 97 V C 0.694 176.756 176.094 -0.053 0.000 1.266 97 V CA -0.040 62.167 62.300 -0.155 0.000 1.369 97 V CB -2.050 29.641 31.823 -0.220 0.000 1.269 97 V HN 0.490 nan 8.190 nan 0.000 0.504 98 V N 2.932 122.825 119.914 -0.035 0.000 2.999 98 V HA 0.349 4.469 4.120 0.000 0.000 0.307 98 V C 0.402 176.493 176.094 -0.005 0.000 1.084 98 V CA 0.257 62.535 62.300 -0.036 0.000 1.155 98 V CB 1.278 33.065 31.823 -0.060 0.000 0.975 98 V HN 0.978 nan 8.190 nan 0.000 0.490 99 K N 4.627 125.019 120.400 -0.014 0.000 2.535 99 K HA 0.508 4.828 4.320 0.000 0.000 0.251 99 K C -2.985 173.611 176.600 -0.006 0.000 0.942 99 K CA -2.143 54.145 56.287 0.002 0.000 0.798 99 K CB 2.139 34.647 32.500 0.012 0.000 1.267 99 K HN 0.240 nan 8.250 nan 0.000 0.434 100 P HA -0.171 nan 4.420 nan 0.000 0.268 100 P C 0.397 177.701 177.300 0.007 0.000 1.140 100 P CA 2.448 65.547 63.100 -0.002 0.000 0.751 100 P CB 0.357 32.061 31.700 0.007 0.000 0.740 101 G N 1.088 109.894 108.800 0.010 0.000 2.212 101 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 101 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 101 G C 0.365 175.273 174.900 0.012 0.000 0.978 101 G CA 0.368 45.496 45.100 0.046 0.000 0.632 101 G HN 0.740 nan 8.290 nan 0.000 0.537 102 R N 0.214 120.696 120.500 -0.029 0.000 2.543 102 R HA 0.527 4.867 4.340 0.000 0.000 0.277 102 R C 0.031 176.260 176.300 -0.118 0.000 1.074 102 R CA 0.040 56.107 56.100 -0.056 0.000 1.076 102 R CB 0.838 31.102 30.300 -0.060 0.000 0.993 102 R HN 0.277 nan 8.270 nan 0.000 0.459 103 V N 7.080 126.922 119.914 -0.121 0.000 2.334 103 V HA 0.200 4.320 4.120 0.000 0.000 0.281 103 V C 0.823 176.792 176.094 -0.209 0.000 1.016 103 V CA -0.418 61.778 62.300 -0.173 0.000 0.832 103 V CB 1.370 33.113 31.823 -0.134 0.000 0.999 103 V HN 0.898 nan 8.190 nan 0.000 0.439 104 M N 3.176 122.551 119.600 -0.375 0.000 2.412 104 M HA 0.317 4.797 4.480 0.000 0.000 0.263 104 M C -0.229 175.602 176.300 -0.782 0.000 1.122 104 M CA 1.694 56.567 55.300 -0.711 0.000 1.179 104 M CB 0.291 32.216 32.600 -1.125 0.000 1.335 104 M HN 0.493 nan 8.290 nan 0.000 0.465 105 F N 0.877 120.807 119.950 -0.033 0.000 2.640 105 F HA 0.471 4.998 4.527 0.000 0.000 0.324 105 F C -0.565 175.390 175.800 0.258 0.000 1.077 105 F CA -1.362 56.707 58.000 0.115 0.000 0.965 105 F CB 1.295 40.367 39.000 0.121 0.000 1.351 105 F HN -0.000 nan 8.300 nan 0.000 0.487 106 E N 0.087 120.724 120.200 0.729 0.000 2.667 106 E HA 0.315 4.665 4.350 0.000 0.000 0.386 106 E C -1.100 175.802 176.600 0.505 0.000 1.000 106 E CA -0.654 56.127 56.400 0.635 0.000 0.722 106 E CB -0.495 29.407 29.700 0.337 0.000 1.529 106 E HN 0.515 nan 8.360 nan 0.000 0.390 107 V N 0.115 120.260 119.914 0.385 0.000 3.611 107 V HA 0.915 5.035 4.120 0.000 0.000 0.296 107 V C 0.445 176.700 176.094 0.268 0.000 1.091 107 V CA 0.099 62.594 62.300 0.326 0.000 1.103 107 V CB 0.927 32.908 31.823 0.263 0.000 1.157 107 V HN 1.185 nan 8.190 nan 0.000 0.471 108 A N -0.320 122.622 122.820 0.203 0.000 2.577 108 A HA 0.762 5.082 4.320 0.000 0.000 0.297 108 A C 0.501 178.086 177.584 0.002 0.000 1.060 108 A CA 0.182 52.272 52.037 0.089 0.000 0.697 108 A CB 0.821 19.909 19.000 0.146 0.000 1.281 108 A HN 2.633 nan 8.150 nan 0.000 0.402 109 G N -0.229 108.540 108.800 -0.052 0.000 2.579 109 G HA2 -0.084 3.876 3.960 0.000 0.000 0.222 109 G HA3 -0.084 3.876 3.960 0.000 0.000 0.222 109 G C 0.730 175.558 174.900 -0.120 0.000 1.201 109 G CA 0.646 45.696 45.100 -0.083 0.000 0.710 109 G HN 2.304 nan 8.290 nan 0.000 0.516 110 V N 1.739 121.537 119.914 -0.193 0.000 2.555 110 V HA 0.631 4.751 4.120 0.000 0.000 0.286 110 V C 1.259 177.339 176.094 -0.024 0.000 1.044 110 V CA 0.069 62.231 62.300 -0.231 0.000 1.026 110 V CB 0.459 31.953 31.823 -0.548 0.000 0.981 110 V HN 1.512 nan 8.190 nan 0.000 0.480 111 T N 0.576 115.122 114.554 -0.013 0.000 2.701 111 T HA -0.055 4.295 4.350 0.000 0.000 0.354 111 T C 0.983 175.758 174.700 0.125 0.000 1.085 111 T CA 1.102 63.247 62.100 0.075 0.000 1.094 111 T CB 0.338 69.221 68.868 0.026 0.000 1.010 111 T HN 0.985 nan 8.240 nan 0.000 0.548 112 E N 0.796 121.080 120.200 0.139 0.000 2.026 112 E HA -0.242 4.108 4.350 0.000 0.000 0.206 112 E C 2.015 178.536 176.600 -0.133 0.000 1.028 112 E CA 2.235 58.584 56.400 -0.085 0.000 0.845 112 E CB -0.677 29.013 29.700 -0.017 0.000 0.772 112 E HN 0.907 nan 8.360 nan 0.000 0.462 113 E N -0.309 119.869 120.200 -0.037 0.000 2.267 113 E HA -0.176 4.174 4.350 0.000 0.000 0.197 113 E C 1.268 177.894 176.600 0.044 0.000 0.998 113 E CA 1.136 57.535 56.400 -0.001 0.000 0.830 113 E CB -0.105 29.609 29.700 0.023 0.000 0.751 113 E HN 0.272 nan 8.360 nan 0.000 0.491 114 Q N -1.149 118.666 119.800 0.024 0.000 2.280 114 Q HA 0.270 4.610 4.340 0.000 0.000 0.202 114 Q C 0.617 176.682 176.000 0.108 0.000 0.903 114 Q CA 0.707 56.533 55.803 0.040 0.000 0.948 114 Q CB 1.126 29.815 28.738 -0.082 0.000 1.058 114 Q HN 0.379 nan 8.270 nan 0.000 0.493 115 A N -0.232 122.611 122.820 0.038 0.000 1.937 115 A HA 0.101 4.421 4.320 0.000 0.000 0.198 115 A C 1.089 178.580 177.584 -0.154 0.000 1.635 115 A CA -0.069 51.950 52.037 -0.031 0.000 1.111 115 A CB 0.457 19.352 19.000 -0.174 0.000 1.165 115 A HN -0.087 nan 8.150 nan 0.000 0.460 116 K N 0.844 121.176 120.400 -0.114 0.000 3.358 116 K HA 0.164 4.484 4.320 0.000 0.000 0.297 116 K C 0.233 176.867 176.600 0.057 0.000 1.064 116 K CA 0.720 56.985 56.287 -0.037 0.000 1.144 116 K CB 0.338 32.801 32.500 -0.061 0.000 1.289 116 K HN 0.610 nan 8.250 nan 0.000 0.372 117 E N -1.455 118.803 120.200 0.097 0.000 1.833 117 E HA 0.110 4.460 4.350 0.000 0.000 0.220 117 E C 1.065 177.715 176.600 0.082 0.000 1.055 117 E CA 0.666 57.120 56.400 0.090 0.000 1.368 117 E CB -0.577 29.187 29.700 0.108 0.000 4.088 117 E HN 0.077 nan 8.360 nan 0.000 0.925 118 A N 0.508 123.410 122.820 0.136 0.000 2.125 118 A HA 0.061 4.381 4.320 0.000 0.000 0.219 118 A C 1.778 179.413 177.584 0.084 0.000 1.156 118 A CA 1.054 53.067 52.037 -0.041 0.000 0.671 118 A CB -0.692 18.077 19.000 -0.386 0.000 0.794 118 A HN 0.365 nan 8.150 nan 0.000 0.459 119 F N -1.825 118.113 119.950 -0.021 0.000 2.343 119 F HA 0.067 4.594 4.527 0.000 0.000 0.286 119 F C 2.543 178.338 175.800 -0.009 0.000 1.057 119 F CA 0.254 58.245 58.000 -0.015 0.000 1.365 119 F CB -0.079 38.938 39.000 0.027 0.000 1.114 119 F HN 0.128 nan 8.300 nan 0.000 0.545 120 R N 1.288 121.917 120.500 0.215 0.000 2.112 120 R HA -0.218 4.122 4.340 0.000 0.000 0.242 120 R C 2.135 178.541 176.300 0.177 0.000 1.137 120 R CA 1.715 57.899 56.100 0.140 0.000 0.944 120 R CB -0.645 29.735 30.300 0.134 0.000 0.857 120 R HN 0.297 nan 8.270 nan 0.000 0.435 121 L N -0.159 121.146 121.223 0.136 0.000 1.970 121 L HA -0.169 4.171 4.340 0.000 0.000 0.212 121 L C 2.665 179.585 176.870 0.083 0.000 1.071 121 L CA 1.509 56.415 54.840 0.110 0.000 0.751 121 L CB -0.738 41.300 42.059 -0.035 0.000 0.889 121 L HN 0.334 nan 8.230 nan 0.000 0.432 122 A N 0.173 123.002 122.820 0.015 0.000 2.186 122 A HA -0.088 4.232 4.320 0.000 0.000 0.219 122 A C 2.280 179.871 177.584 0.010 0.000 1.159 122 A CA 1.526 53.537 52.037 -0.045 0.000 0.680 122 A CB -0.981 17.905 19.000 -0.190 0.000 0.787 122 A HN 0.517 nan 8.150 nan 0.000 0.467 123 G N -1.253 107.558 108.800 0.020 0.000 2.395 123 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 123 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 123 G C 1.240 176.097 174.900 -0.073 0.000 1.177 123 G CA 0.895 45.968 45.100 -0.046 0.000 0.794 123 G HN 0.675 nan 8.290 nan 0.000 0.532 124 H N 0.984 120.054 119.070 0.001 0.000 2.520 124 H HA -0.074 4.482 4.556 0.000 0.000 0.295 124 H C 1.962 177.292 175.328 0.003 0.000 1.096 124 H CA 1.585 57.633 56.048 -0.001 0.000 1.249 124 H CB 0.358 30.115 29.762 -0.009 0.000 1.365 124 H HN 0.388 nan 8.280 nan 0.000 0.556 125 K N 0.463 120.918 120.400 0.092 0.000 2.440 125 K HA 0.133 4.453 4.320 0.000 0.000 0.206 125 K C -0.571 176.060 176.600 0.051 0.000 1.025 125 K CA 0.028 56.355 56.287 0.066 0.000 1.135 125 K CB 0.133 32.666 32.500 0.055 0.000 0.856 125 K HN 0.209 nan 8.250 nan 0.000 0.502 126 L N 1.808 123.054 121.223 0.038 0.000 2.307 126 L HA 0.339 4.679 4.340 0.000 0.000 0.284 126 L C -1.604 175.275 176.870 0.016 0.000 1.023 126 L CA -2.242 52.619 54.840 0.035 0.000 0.810 126 L CB 1.697 43.779 42.059 0.038 0.000 1.231 126 L HN -0.213 nan 8.230 nan 0.000 0.423 127 P HA -0.135 nan 4.420 nan 0.000 0.224 127 P C -0.474 176.825 177.300 -0.002 0.000 1.142 127 P CA 1.100 64.208 63.100 0.012 0.000 0.778 127 P CB -0.062 31.651 31.700 0.021 0.000 0.764 128 I N -5.837 114.728 120.570 -0.010 0.000 3.108 128 I HA 0.410 4.580 4.170 0.000 0.000 0.312 128 I C -0.417 175.677 176.117 -0.038 0.000 1.095 128 I CA -1.878 59.409 61.300 -0.022 0.000 1.000 128 I CB 0.817 38.805 38.000 -0.020 0.000 1.229 128 I HN -0.344 nan 8.210 nan 0.000 0.454 129 Q N 0.950 120.725 119.800 -0.041 0.000 2.306 129 Q HA 0.707 5.047 4.340 0.000 0.000 0.241 129 Q C -0.608 175.356 176.000 -0.060 0.000 0.948 129 Q CA -0.568 55.203 55.803 -0.054 0.000 0.886 129 Q CB 1.404 30.117 28.738 -0.042 0.000 1.227 129 Q HN 0.889 nan 8.270 nan 0.000 0.457 130 T N -1.807 112.703 114.554 -0.073 0.000 2.843 130 T HA 0.637 4.987 4.350 0.000 0.000 0.302 130 T C -1.315 173.341 174.700 -0.074 0.000 1.232 130 T CA -1.248 60.801 62.100 -0.085 0.000 1.009 130 T CB 1.704 70.501 68.868 -0.119 0.000 1.254 130 T HN 0.658 nan 8.240 nan 0.000 0.504 131 K N 1.023 121.378 120.400 -0.074 0.000 2.426 131 K HA 0.703 5.023 4.320 0.000 0.000 0.251 131 K C -0.832 175.741 176.600 -0.046 0.000 0.941 131 K CA -1.105 55.159 56.287 -0.038 0.000 0.808 131 K CB 2.684 35.180 32.500 -0.007 0.000 1.265 131 K HN 0.714 nan 8.250 nan 0.000 0.432 132 M N 2.817 122.429 119.600 0.020 0.000 2.274 132 M HA 0.258 4.738 4.480 0.000 0.000 0.344 132 M C -0.678 175.676 176.300 0.090 0.000 1.161 132 M CA -0.650 54.703 55.300 0.088 0.000 1.126 132 M CB 1.359 34.099 32.600 0.233 0.000 1.522 132 M HN 0.663 nan 8.290 nan 0.000 0.461 133 V N 1.779 121.759 119.914 0.110 0.000 3.001 133 V HA 0.633 4.753 4.120 0.000 0.000 0.314 133 V C -0.298 175.947 176.094 0.251 0.000 1.099 133 V CA -0.745 61.645 62.300 0.150 0.000 0.989 133 V CB 1.706 33.534 31.823 0.010 0.000 1.040 133 V HN 1.029 nan 8.190 nan 0.000 0.434 134 K N 2.321 122.888 120.400 0.279 0.000 3.233 134 K HA 0.559 4.879 4.320 0.000 0.000 0.241 134 K C 0.427 177.145 176.600 0.196 0.000 1.172 134 K CA -0.652 55.819 56.287 0.308 0.000 1.272 134 K CB 0.552 33.230 32.500 0.297 0.000 1.914 134 K HN 0.634 nan 8.250 nan 0.000 0.454 135 R N -0.045 120.537 120.500 0.137 0.000 3.328 135 R HA 0.169 4.509 4.340 0.000 0.000 0.232 135 R C -0.820 175.457 176.300 -0.038 0.000 1.606 135 R CA -0.740 55.384 56.100 0.040 0.000 1.025 135 R CB 0.657 30.995 30.300 0.064 0.000 1.701 135 R HN 0.404 nan 8.270 nan 0.000 0.526 136 E N -0.207 119.922 120.200 -0.119 0.000 2.596 136 E HA -0.116 4.234 4.350 0.000 0.000 0.272 136 E C -1.677 174.656 176.600 -0.446 0.000 1.039 136 E CA 0.267 56.603 56.400 -0.105 0.000 0.804 136 E CB -1.152 28.569 29.700 0.035 0.000 1.373 136 E HN 0.264 nan 8.360 nan 0.000 0.404 137 V N 2.401 121.768 119.914 -0.911 0.000 2.240 137 V HA 0.312 4.432 4.120 0.000 0.000 0.265 137 V C -0.492 175.108 176.094 -0.823 0.000 1.073 137 V CA -0.296 61.613 62.300 -0.652 0.000 0.857 137 V CB -0.198 31.417 31.823 -0.347 0.000 1.114 137 V HN 0.238 nan 8.190 nan 0.000 0.469 138 Y N 1.286 121.555 120.300 -0.053 0.000 2.748 138 Y HA 0.461 5.011 4.550 0.000 0.000 0.359 138 Y C 0.602 176.476 175.900 -0.043 0.000 1.030 138 Y CA -1.011 57.063 58.100 -0.044 0.000 1.169 138 Y CB 0.661 39.097 38.460 -0.039 0.000 1.127 138 Y HN 0.400 nan 8.280 nan 0.000 0.644 139 D N 1.010 121.432 120.400 0.036 0.000 2.584 139 D HA 0.033 4.673 4.640 0.000 0.000 0.254 139 D C 0.365 176.680 176.300 0.025 0.000 1.085 139 D CA 0.966 54.976 54.000 0.017 0.000 0.971 139 D CB 0.445 41.236 40.800 -0.015 0.000 1.103 139 D HN 0.639 nan 8.370 nan 0.000 0.453 140 E N -0.446 119.763 120.200 0.014 0.000 2.393 140 E HA 0.769 5.119 4.350 0.000 0.000 0.273 140 E C -1.109 175.492 176.600 0.002 0.000 0.918 140 E CA -1.245 55.160 56.400 0.009 0.000 0.773 140 E CB 3.020 32.720 29.700 0.000 0.000 1.275 140 E HN 0.112 nan 8.360 nan 0.000 0.451 141 A N 0.000 122.819 122.820 -0.002 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 141 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486