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 2f9l_1_A DATA FIRST_RESID 7 DATA SEQUENCE MYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLXXXSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGQERYRRI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIMLVGNKS DLRHLRAVPT DEARAFAEKN NLSFIETSAL DATA SEQUENCE DSTNVEEAFK NILTEIYRIV SQKQIA 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.331 176.300 0.052 0.000 1.140 7 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 7 M CB 0.000 nan 32.600 nan 0.000 1.302 8 Y N -0.486 119.779 120.300 -0.059 0.000 2.581 8 Y HA 0.816 5.404 4.550 0.064 0.000 0.337 8 Y C 0.024 175.852 175.900 -0.121 0.000 1.108 8 Y CA -1.036 57.018 58.100 -0.076 0.000 1.033 8 Y CB 1.031 39.447 38.460 -0.073 0.000 1.318 8 Y HN 0.538 nan 8.280 nan 0.000 0.459 9 D N 0.616 121.029 120.400 0.023 0.000 2.216 9 D HA 0.029 4.706 4.640 0.063 0.000 0.208 9 D C -0.591 175.441 176.300 -0.447 0.000 0.960 9 D CA 1.594 55.467 54.000 -0.212 0.000 0.861 9 D CB 0.325 41.046 40.800 -0.131 0.000 0.985 9 D HN 0.486 nan 8.370 nan 0.000 0.493 10 Y N -0.495 119.836 120.300 0.052 0.000 2.553 10 Y HA 0.454 5.042 4.550 0.063 0.000 0.347 10 Y C -0.745 174.927 175.900 -0.381 0.000 1.019 10 Y CA -1.190 56.789 58.100 -0.202 0.000 1.032 10 Y CB 2.134 40.168 38.460 -0.709 0.000 1.284 10 Y HN -0.284 nan 8.280 nan 0.000 0.466 11 L N 3.586 124.671 121.223 -0.230 0.000 2.406 11 L HA 0.583 4.961 4.340 0.063 0.000 0.270 11 L C -2.068 174.810 176.870 0.012 0.000 0.982 11 L CA -0.568 54.087 54.840 -0.309 0.000 0.843 11 L CB 0.277 42.107 42.059 -0.382 0.000 1.225 11 L HN 0.524 nan 8.230 nan 0.000 0.412 12 F N 4.212 124.202 119.950 0.067 0.000 2.426 12 F HA 0.428 4.992 4.527 0.062 0.000 0.348 12 F C 0.391 176.249 175.800 0.096 0.000 1.124 12 F CA -1.065 56.990 58.000 0.092 0.000 1.008 12 F CB 1.685 40.749 39.000 0.107 0.000 1.139 12 F HN 0.384 nan 8.300 nan 0.000 0.452 13 K N 4.051 124.625 120.400 0.290 0.000 2.312 13 K HA 0.482 4.840 4.320 0.063 0.000 0.287 13 K C -1.337 175.376 176.600 0.189 0.000 1.062 13 K CA -0.219 56.209 56.287 0.235 0.000 0.934 13 K CB 0.901 33.463 32.500 0.102 0.000 1.027 13 K HN 0.485 nan 8.250 nan 0.000 0.478 14 V N 5.648 125.714 119.914 0.253 0.000 2.588 14 V HA 0.315 4.473 4.120 0.063 0.000 0.304 14 V C -0.463 175.750 176.094 0.199 0.000 1.042 14 V CA -0.938 61.471 62.300 0.182 0.000 0.877 14 V CB 1.672 33.625 31.823 0.216 0.000 0.996 14 V HN 0.666 nan 8.190 nan 0.000 0.425 15 V N 3.455 123.418 119.914 0.083 0.000 2.667 15 V HA 0.720 4.878 4.120 0.063 0.000 0.308 15 V C -0.549 175.630 176.094 0.141 0.000 1.048 15 V CA -0.864 61.462 62.300 0.043 0.000 0.928 15 V CB 1.754 33.391 31.823 -0.311 0.000 1.004 15 V HN 0.647 nan 8.190 nan 0.000 0.444 16 L N 4.435 125.797 121.223 0.231 0.000 2.289 16 L HA 0.689 5.067 4.340 0.063 0.000 0.285 16 L C -0.395 176.555 176.870 0.133 0.000 1.049 16 L CA -0.195 54.740 54.840 0.158 0.000 0.804 16 L CB 1.507 43.662 42.059 0.160 0.000 1.195 16 L HN 0.703 nan 8.230 nan 0.000 0.428 17 I N 1.703 122.270 120.570 -0.005 0.000 2.994 17 I HA 0.938 5.146 4.170 0.063 0.000 0.306 17 I C -0.246 175.600 176.117 -0.452 0.000 1.195 17 I CA -0.083 61.078 61.300 -0.233 0.000 1.001 17 I CB 2.374 40.351 38.000 -0.038 0.000 1.244 17 I HN 0.570 nan 8.210 nan 0.000 0.437 18 G N 3.650 111.826 108.800 -1.039 0.000 2.353 18 G HA2 0.200 4.198 3.960 0.063 0.000 0.308 18 G HA3 0.200 4.198 3.960 0.063 0.000 0.308 18 G C -1.801 172.696 174.900 -0.673 0.000 1.418 18 G CA -0.970 43.604 45.100 -0.876 0.000 0.966 18 G HN 0.617 nan 8.290 nan 0.000 0.638 19 D N -0.077 120.277 120.400 -0.077 0.000 2.362 19 D HA 0.415 5.093 4.640 0.063 0.000 0.238 19 D C 1.145 177.434 176.300 -0.019 0.000 1.212 19 D CA 0.634 54.716 54.000 0.137 0.000 0.902 19 D CB 1.105 42.036 40.800 0.218 0.000 1.180 19 D HN 0.470 nan 8.370 nan 0.000 0.445 20 S N -0.607 115.091 115.700 -0.004 0.000 2.568 20 S HA 0.350 4.857 4.470 0.063 0.000 0.282 20 S C 1.252 175.837 174.600 -0.026 0.000 1.338 20 S CA 0.534 58.703 58.200 -0.051 0.000 1.045 20 S CB 0.182 63.340 63.200 -0.069 0.000 0.873 20 S HN 0.699 nan 8.310 nan 0.000 0.516 21 G N 1.813 110.590 108.800 -0.037 0.000 2.148 21 G HA2 -0.269 3.729 3.960 0.063 0.000 0.254 21 G HA3 -0.269 3.729 3.960 0.063 0.000 0.254 21 G C 0.644 175.542 174.900 -0.004 0.000 0.981 21 G CA 0.683 45.772 45.100 -0.019 0.000 0.670 21 G HN 1.680 nan 8.290 nan 0.000 0.528 22 V N -3.088 116.820 119.914 -0.010 0.000 3.354 22 V HA 0.607 4.765 4.120 0.063 0.000 0.258 22 V C 1.860 177.949 176.094 -0.008 0.000 1.159 22 V CA 1.515 63.815 62.300 0.000 0.000 1.125 22 V CB 0.156 31.983 31.823 0.006 0.000 0.774 22 V HN 2.165 nan 8.190 nan 0.000 0.464 23 G N 0.278 109.072 108.800 -0.011 0.000 2.164 23 G HA2 -0.193 3.805 3.960 0.063 0.000 0.154 23 G HA3 -0.193 3.805 3.960 0.063 0.000 0.154 23 G C 0.593 175.499 174.900 0.010 0.000 1.014 23 G CA 0.228 45.334 45.100 0.009 0.000 0.683 23 G HN 0.440 nan 8.290 nan 0.000 0.500 24 K N 0.669 121.062 120.400 -0.012 0.000 2.020 24 K HA -0.095 4.263 4.320 0.063 0.000 0.212 24 K C 2.564 179.190 176.600 0.044 0.000 1.050 24 K CA 1.859 58.153 56.287 0.013 0.000 0.929 24 K CB -0.281 32.206 32.500 -0.021 0.000 0.714 24 K HN 0.292 nan 8.250 nan 0.000 0.443 25 S N 1.027 116.726 115.700 -0.001 0.000 2.399 25 S HA -0.067 4.441 4.470 0.063 0.000 0.231 25 S C 1.593 176.184 174.600 -0.015 0.000 1.022 25 S CA 0.942 59.136 58.200 -0.011 0.000 0.983 25 S CB -0.196 62.973 63.200 -0.052 0.000 0.803 25 S HN 0.285 nan 8.310 nan 0.000 0.480 26 N N 1.189 119.869 118.700 -0.033 0.000 2.354 26 N HA 0.130 4.908 4.740 0.063 0.000 0.179 26 N C 1.592 177.179 175.510 0.129 0.000 1.021 26 N CA 0.461 53.497 53.050 -0.024 0.000 0.887 26 N CB -0.202 38.201 38.487 -0.140 0.000 0.974 26 N HN 0.343 nan 8.380 nan 0.000 0.437 27 L N 0.431 121.749 121.223 0.159 0.000 2.046 27 L HA -0.163 4.215 4.340 0.063 0.000 0.208 27 L C 2.285 179.333 176.870 0.296 0.000 1.077 27 L CA 0.728 55.733 54.840 0.276 0.000 0.747 27 L CB -0.329 41.888 42.059 0.264 0.000 0.896 27 L HN 0.138 nan 8.230 nan 0.000 0.432 28 L N -0.264 121.082 121.223 0.205 0.000 2.027 28 L HA -0.170 4.207 4.340 0.063 0.000 0.206 28 L C 2.780 179.663 176.870 0.021 0.000 1.074 28 L CA 2.232 57.134 54.840 0.104 0.000 0.745 28 L CB -0.669 41.441 42.059 0.085 0.000 0.898 28 L HN 0.358 nan 8.230 nan 0.000 0.433 29 S N -1.096 114.617 115.700 0.022 0.000 2.402 29 S HA -0.196 4.312 4.470 0.063 0.000 0.229 29 S C 2.180 176.790 174.600 0.016 0.000 1.021 29 S CA 0.837 59.029 58.200 -0.014 0.000 0.974 29 S CB -0.508 62.671 63.200 -0.034 0.000 0.800 29 S HN 0.426 nan 8.310 nan 0.000 0.484 30 R N 0.896 121.450 120.500 0.089 0.000 2.075 30 R HA 0.130 4.507 4.340 0.063 0.000 0.232 30 R C 1.841 178.187 176.300 0.076 0.000 1.126 30 R CA 1.412 57.582 56.100 0.117 0.000 0.963 30 R CB -1.237 29.181 30.300 0.196 0.000 0.858 30 R HN 0.499 nan 8.270 nan 0.000 0.435 31 F N 0.336 120.199 119.950 -0.145 0.000 2.234 31 F HA -0.028 4.534 4.527 0.060 0.000 0.296 31 F C 1.933 177.576 175.800 -0.262 0.000 1.089 31 F CA 1.939 59.761 58.000 -0.295 0.000 1.343 31 F CB -0.383 38.098 39.000 -0.865 0.000 1.040 31 F HN 0.210 nan 8.300 nan 0.000 0.498 32 T N -2.833 111.552 114.554 -0.282 0.000 3.040 32 T HA 0.163 4.551 4.350 0.063 0.000 0.252 32 T C 1.715 176.269 174.700 -0.243 0.000 1.064 32 T CA 0.229 62.124 62.100 -0.342 0.000 1.110 32 T CB -0.094 68.644 68.868 -0.216 0.000 0.921 32 T HN 0.272 nan 8.240 nan 0.000 0.480 33 R N 0.911 121.315 120.500 -0.160 0.000 2.509 33 R HA 0.353 4.730 4.340 0.063 0.000 0.297 33 R C 0.441 176.691 176.300 -0.082 0.000 0.951 33 R CA 0.045 56.075 56.100 -0.118 0.000 1.103 33 R CB -0.001 30.243 30.300 -0.093 0.000 1.283 33 R HN 0.446 nan 8.270 nan 0.000 0.534 34 N N 1.929 120.586 118.700 -0.071 0.000 2.727 34 N HA -0.195 4.583 4.740 0.063 0.000 0.249 34 N C -1.233 174.286 175.510 0.015 0.000 1.048 34 N CA 0.596 53.633 53.050 -0.022 0.000 0.714 34 N CB -0.264 38.200 38.487 -0.037 0.000 0.959 34 N HN 0.423 nan 8.380 nan 0.000 0.544 35 E N 0.010 120.230 120.200 0.032 0.000 2.256 35 E HA 0.530 4.918 4.350 0.063 0.000 0.267 35 E C -1.317 175.367 176.600 0.140 0.000 0.892 35 E CA -0.690 55.747 56.400 0.062 0.000 0.775 35 E CB 1.525 31.229 29.700 0.008 0.000 1.207 35 E HN 0.232 nan 8.360 nan 0.000 0.420 36 F N 1.819 121.763 119.950 -0.010 0.000 2.576 36 F HA 0.476 5.021 4.527 0.030 0.000 0.313 36 F C -1.208 174.589 175.800 -0.006 0.000 1.078 36 F CA -0.622 57.377 58.000 -0.003 0.000 0.921 36 F CB 1.549 40.550 39.000 0.002 0.000 1.232 36 F HN 0.284 nan 8.300 nan 0.000 0.459 37 N N 5.640 123.931 118.700 -0.682 0.000 2.352 37 N HA 0.452 5.230 4.740 0.063 0.000 0.291 37 N C -1.268 173.911 175.510 -0.551 0.000 1.040 37 N CA -0.357 52.446 53.050 -0.412 0.000 0.864 37 N CB 2.570 40.904 38.487 -0.255 0.000 1.440 37 N HN 0.440 nan 8.380 nan 0.000 0.483 43 T N 3.175 117.722 114.554 -0.012 0.000 2.890 43 T HA 0.522 4.910 4.350 0.063 0.000 0.295 43 T C 1.012 175.720 174.700 0.014 0.000 0.993 43 T CA -0.330 61.767 62.100 -0.005 0.000 0.979 43 T CB 0.449 69.311 68.868 -0.009 0.000 0.967 43 T HN 1.068 nan 8.240 nan 0.000 0.441 44 I N -0.130 120.452 120.570 0.020 0.000 3.928 44 I HA 0.658 4.866 4.170 0.063 0.000 0.335 44 I C 0.698 176.847 176.117 0.053 0.000 1.325 44 I CA -0.355 60.964 61.300 0.033 0.000 1.107 44 I CB 0.098 38.114 38.000 0.026 0.000 1.014 44 I HN 0.674 nan 8.210 nan 0.000 0.400 45 G N 0.958 109.798 108.800 0.066 0.000 2.320 45 G HA2 0.353 4.351 3.960 0.063 0.000 0.296 45 G HA3 0.353 4.351 3.960 0.063 0.000 0.296 45 G C -0.788 174.192 174.900 0.135 0.000 1.306 45 G CA -0.198 44.960 45.100 0.097 0.000 0.836 45 G HN 0.343 nan 8.290 nan 0.000 0.517 46 V N -0.960 119.071 119.914 0.196 0.000 2.814 46 V HA 0.523 4.681 4.120 0.063 0.000 0.307 46 V C 0.128 176.485 176.094 0.438 0.000 1.089 46 V CA 0.922 63.438 62.300 0.359 0.000 1.212 46 V CB 0.421 32.540 31.823 0.493 0.000 0.912 46 V HN 1.198 nan 8.190 nan 0.000 0.497 47 E N 4.558 124.989 120.200 0.385 0.000 2.454 47 E HA 0.832 5.220 4.350 0.063 0.000 0.279 47 E C -1.039 175.463 176.600 -0.163 0.000 1.029 47 E CA -1.037 55.411 56.400 0.080 0.000 0.831 47 E CB 2.282 31.959 29.700 -0.038 0.000 1.405 47 E HN 0.819 nan 8.360 nan 0.000 0.463 48 F N -1.315 118.254 119.950 -0.635 0.000 2.662 48 F HA 0.924 5.489 4.527 0.064 0.000 0.312 48 F C -1.579 173.951 175.800 -0.449 0.000 1.113 48 F CA -1.035 56.476 58.000 -0.814 0.000 0.951 48 F CB 1.645 39.610 39.000 -1.724 0.000 1.344 48 F HN 0.731 nan 8.300 nan 0.000 0.462 49 A N 0.939 123.586 122.820 -0.288 0.000 2.498 49 A HA 0.838 5.196 4.320 0.063 0.000 0.298 49 A C -0.783 176.768 177.584 -0.056 0.000 1.075 49 A CA -0.367 51.511 52.037 -0.265 0.000 0.714 49 A CB 1.496 20.370 19.000 -0.210 0.000 1.299 49 A HN 1.243 nan 8.150 nan 0.000 0.407 50 T N -0.880 113.640 114.554 -0.057 0.000 2.885 50 T HA 0.798 5.186 4.350 0.063 0.000 0.285 50 T C -0.453 174.212 174.700 -0.058 0.000 1.019 50 T CA -0.738 61.365 62.100 0.004 0.000 1.010 50 T CB 1.559 70.446 68.868 0.031 0.000 1.022 50 T HN 0.931 nan 8.240 nan 0.000 0.466 51 R N 1.306 121.787 120.500 -0.031 0.000 2.522 51 R HA 0.528 4.906 4.340 0.063 0.000 0.283 51 R C -1.321 174.965 176.300 -0.025 0.000 1.074 51 R CA -0.412 55.630 56.100 -0.096 0.000 0.925 51 R CB 1.868 32.014 30.300 -0.257 0.000 1.205 51 R HN 0.740 nan 8.270 nan 0.000 0.436 52 S N 5.149 120.823 115.700 -0.042 0.000 2.499 52 S HA 0.478 4.986 4.470 0.063 0.000 0.279 52 S C 0.047 174.647 174.600 -0.000 0.000 1.219 52 S CA -0.659 57.536 58.200 -0.008 0.000 1.062 52 S CB 0.518 63.717 63.200 -0.002 0.000 0.978 52 S HN 0.519 nan 8.310 nan 0.000 0.489 53 I N 0.059 120.651 120.570 0.038 0.000 2.892 53 I HA 0.607 4.815 4.170 0.063 0.000 0.306 53 I C -0.891 175.238 176.117 0.020 0.000 1.078 53 I CA -1.069 60.260 61.300 0.049 0.000 1.032 53 I CB 1.578 39.655 38.000 0.127 0.000 1.229 53 I HN 0.243 nan 8.210 nan 0.000 0.435 54 Q N 3.161 122.967 119.800 0.010 0.000 2.271 54 Q HA 0.610 4.988 4.340 0.063 0.000 0.258 54 Q C -1.151 174.825 176.000 -0.040 0.000 0.936 54 Q CA -0.668 55.122 55.803 -0.021 0.000 0.909 54 Q CB 2.724 31.454 28.738 -0.014 0.000 1.253 54 Q HN 0.614 nan 8.270 nan 0.000 0.440 55 V N 2.139 121.979 119.914 -0.123 0.000 2.623 55 V HA 0.126 4.284 4.120 0.063 0.000 0.304 55 V C -0.021 175.922 176.094 -0.252 0.000 1.054 55 V CA -0.764 61.439 62.300 -0.162 0.000 0.882 55 V CB 1.785 33.474 31.823 -0.223 0.000 1.002 55 V HN 0.902 nan 8.190 nan 0.000 0.424 56 D N 3.938 124.284 120.400 -0.091 0.000 2.708 56 D HA -0.168 4.510 4.640 0.063 0.000 0.236 56 D C 1.249 177.531 176.300 -0.031 0.000 1.146 56 D CA 2.108 56.097 54.000 -0.019 0.000 0.662 56 D CB -1.046 39.818 40.800 0.106 0.000 1.059 56 D HN 1.729 nan 8.370 nan 0.000 0.428 57 G N -0.775 108.004 108.800 -0.036 0.000 2.155 57 G HA2 -0.323 3.675 3.960 0.063 0.000 0.257 57 G HA3 -0.323 3.675 3.960 0.063 0.000 0.257 57 G C 0.161 175.047 174.900 -0.022 0.000 0.983 57 G CA 0.784 45.876 45.100 -0.013 0.000 0.676 57 G HN 0.500 nan 8.290 nan 0.000 0.528 58 K N 0.495 120.845 120.400 -0.083 0.000 2.203 58 K HA 0.631 4.989 4.320 0.063 0.000 0.251 58 K C -0.180 176.389 176.600 -0.052 0.000 0.944 58 K CA -0.514 55.741 56.287 -0.053 0.000 0.829 58 K CB 1.523 33.964 32.500 -0.099 0.000 1.125 58 K HN 0.058 nan 8.250 nan 0.000 0.430 59 T N 2.728 117.288 114.554 0.010 0.000 2.728 59 T HA 0.350 4.738 4.350 0.063 0.000 0.296 59 T C 0.091 174.821 174.700 0.050 0.000 0.940 59 T CA -0.510 61.604 62.100 0.024 0.000 1.013 59 T CB 0.168 69.061 68.868 0.043 0.000 0.912 59 T HN 0.147 nan 8.240 nan 0.000 0.484 60 I N 3.795 124.364 120.570 -0.002 0.000 2.330 60 I HA 0.329 4.537 4.170 0.063 0.000 0.289 60 I C 0.376 176.459 176.117 -0.057 0.000 1.001 60 I CA -1.364 59.895 61.300 -0.070 0.000 1.193 60 I CB 1.167 39.127 38.000 -0.066 0.000 1.345 60 I HN 0.492 nan 8.210 nan 0.000 0.461 61 K N 5.604 125.922 120.400 -0.136 0.000 2.267 61 K HA 0.659 5.017 4.320 0.063 0.000 0.282 61 K C -0.399 176.145 176.600 -0.095 0.000 1.078 61 K CA -0.410 55.791 56.287 -0.143 0.000 0.903 61 K CB 0.769 33.063 32.500 -0.342 0.000 1.111 61 K HN 0.740 nan 8.250 nan 0.000 0.475 62 A N 4.404 127.251 122.820 0.043 0.000 2.320 62 A HA 0.165 4.523 4.320 0.063 0.000 0.287 62 A C -0.610 177.047 177.584 0.122 0.000 1.181 62 A CA -0.446 51.684 52.037 0.155 0.000 0.831 62 A CB 0.646 19.805 19.000 0.264 0.000 1.102 62 A HN 0.823 nan 8.150 nan 0.000 0.513 63 Q N 2.900 122.792 119.800 0.154 0.000 2.425 63 Q HA 0.534 4.912 4.340 0.063 0.000 0.254 63 Q C -1.487 174.636 176.000 0.205 0.000 1.032 63 Q CA -0.211 55.674 55.803 0.137 0.000 0.798 63 Q CB 0.538 29.343 28.738 0.111 0.000 1.210 63 Q HN 0.736 nan 8.270 nan 0.000 0.491 64 I N 3.801 124.455 120.570 0.141 0.000 2.321 64 I HA 0.323 4.531 4.170 0.063 0.000 0.291 64 I C -0.776 175.405 176.117 0.107 0.000 0.998 64 I CA -0.618 60.809 61.300 0.211 0.000 1.227 64 I CB 0.728 38.855 38.000 0.212 0.000 1.368 64 I HN 0.520 nan 8.210 nan 0.000 0.466 65 W N 5.080 126.467 121.300 0.144 0.000 2.512 65 W HA 0.469 5.166 4.660 0.063 0.000 0.335 65 W C -0.033 176.614 176.519 0.213 0.000 1.088 65 W CA 0.107 57.544 57.345 0.152 0.000 1.236 65 W CB 1.095 30.515 29.460 -0.067 0.000 1.307 65 W HN 0.335 nan 8.180 nan 0.000 0.567 66 D N -0.233 120.468 120.400 0.501 0.000 2.552 66 D HA 0.393 5.071 4.640 0.063 0.000 0.239 66 D C -0.417 176.080 176.300 0.328 0.000 1.139 66 D CA -0.444 53.772 54.000 0.360 0.000 0.914 66 D CB 1.662 42.562 40.800 0.167 0.000 1.461 66 D HN 0.261 nan 8.370 nan 0.000 0.462 67 T N -1.611 112.986 114.554 0.070 0.000 2.862 67 T HA 0.637 5.025 4.350 0.063 0.000 0.276 67 T C 0.604 175.287 174.700 -0.027 0.000 0.974 67 T CA -0.255 61.782 62.100 -0.105 0.000 0.966 67 T CB 1.378 70.074 68.868 -0.287 0.000 1.072 67 T HN 0.353 nan 8.240 nan 0.000 0.538 68 A N -0.600 122.200 122.820 -0.032 0.000 2.577 68 A HA 0.648 5.006 4.320 0.063 0.000 0.280 68 A C 1.593 179.163 177.584 -0.023 0.000 1.331 68 A CA 0.063 52.096 52.037 -0.005 0.000 0.935 68 A CB -1.304 17.714 19.000 0.030 0.000 1.082 68 A HN 2.120 nan 8.150 nan 0.000 0.525 69 G N -0.841 107.913 108.800 -0.078 0.000 2.157 69 G HA2 -0.328 3.670 3.960 0.063 0.000 0.248 69 G HA3 -0.328 3.670 3.960 0.063 0.000 0.248 69 G C 0.750 175.542 174.900 -0.180 0.000 0.979 69 G CA 0.586 45.615 45.100 -0.120 0.000 0.650 69 G HN 0.490 nan 8.290 nan 0.000 0.529 70 Q N 0.576 120.322 119.800 -0.090 0.000 2.248 70 Q HA -0.064 4.314 4.340 0.063 0.000 0.208 70 Q C 2.441 178.392 176.000 -0.082 0.000 0.984 70 Q CA 1.807 57.610 55.803 -0.000 0.000 0.875 70 Q CB -0.151 28.609 28.738 0.038 0.000 0.910 70 Q HN 0.848 nan 8.270 nan 0.000 0.433 71 E N 0.760 120.893 120.200 -0.112 0.000 2.333 71 E HA -0.214 4.174 4.350 0.063 0.000 0.198 71 E C 1.339 177.920 176.600 -0.032 0.000 1.007 71 E CA 0.828 57.264 56.400 0.059 0.000 0.845 71 E CB -0.187 29.463 29.700 -0.083 0.000 0.766 71 E HN 0.390 nan 8.360 nan 0.000 0.507 72 R N -0.377 119.900 120.500 -0.372 0.000 2.200 72 R HA -0.120 4.257 4.340 0.063 0.000 0.234 72 R C 1.218 177.246 176.300 -0.453 0.000 1.127 72 R CA 1.889 57.678 56.100 -0.518 0.000 0.989 72 R CB -0.200 29.577 30.300 -0.872 0.000 0.869 72 R HN 0.415 nan 8.270 nan 0.000 0.459 73 Y N -2.508 117.840 120.300 0.079 0.000 2.467 73 Y HA 0.281 4.871 4.550 0.066 0.000 0.259 73 Y C 1.308 177.245 175.900 0.061 0.000 1.084 73 Y CA 0.104 58.237 58.100 0.055 0.000 1.275 73 Y CB 0.589 39.072 38.460 0.039 0.000 1.208 73 Y HN -0.033 nan 8.280 nan 0.000 0.511 74 R N 0.417 121.036 120.500 0.199 0.000 3.644 74 R HA -0.176 4.202 4.340 0.063 0.000 0.308 74 R C 0.802 177.221 176.300 0.199 0.000 1.161 74 R CA 1.039 57.246 56.100 0.178 0.000 0.819 74 R CB -3.295 nan 30.300 nan 0.000 1.363 74 R HN 0.594 nan 8.270 nan 0.000 0.479 75 R N 0.352 121.005 120.500 0.255 0.000 2.391 75 R HA 0.572 4.950 4.340 0.063 0.000 0.249 75 R C 0.867 177.252 176.300 0.140 0.000 0.957 75 R CA 0.976 57.208 56.100 0.220 0.000 1.093 75 R CB -0.214 30.295 30.300 0.349 0.000 1.156 75 R HN 0.765 nan 8.270 nan 0.000 0.526 76 I N 3.360 124.015 120.570 0.142 0.000 2.436 76 I HA 0.083 4.291 4.170 0.063 0.000 0.289 76 I C 0.839 177.037 176.117 0.136 0.000 1.083 76 I CA -0.028 61.308 61.300 0.061 0.000 1.372 76 I CB 0.575 38.627 38.000 0.087 0.000 1.408 76 I HN 0.365 nan 8.210 nan 0.000 0.516 77 T N 1.921 116.521 114.554 0.078 0.000 2.849 77 T HA 0.150 4.538 4.350 0.063 0.000 0.284 77 T C 1.348 176.177 174.700 0.215 0.000 1.004 77 T CA -0.361 61.816 62.100 0.127 0.000 1.021 77 T CB 1.184 70.101 68.868 0.081 0.000 1.013 77 T HN 0.643 nan 8.240 nan 0.000 0.527 78 S N 0.850 116.687 115.700 0.228 0.000 2.447 78 S HA -0.034 4.474 4.470 0.063 0.000 0.233 78 S C 2.361 177.084 174.600 0.206 0.000 1.006 78 S CA 0.424 58.805 58.200 0.303 0.000 0.957 78 S CB -1.037 62.266 63.200 0.172 0.000 0.773 78 S HN 1.009 nan 8.310 nan 0.000 0.507 79 A N 0.990 123.869 122.820 0.099 0.000 1.978 79 A HA -0.093 4.264 4.320 0.063 0.000 0.220 79 A C 1.960 179.499 177.584 -0.074 0.000 1.170 79 A CA 1.550 53.593 52.037 0.011 0.000 0.636 79 A CB -1.119 17.882 19.000 0.003 0.000 0.810 79 A HN 0.641 nan 8.150 nan 0.000 0.448 80 Y N -0.748 119.414 120.300 -0.230 0.000 2.224 80 Y HA -0.228 4.360 4.550 0.062 0.000 0.289 80 Y C 1.880 177.504 175.900 -0.460 0.000 1.146 80 Y CA 1.809 59.650 58.100 -0.432 0.000 1.182 80 Y CB -0.404 37.739 38.460 -0.528 0.000 0.983 80 Y HN 0.428 nan 8.280 nan 0.000 0.524 81 Y N -0.249 119.994 120.300 -0.095 0.000 2.519 81 Y HA 0.162 4.749 4.550 0.063 0.000 0.287 81 Y C 1.872 177.660 175.900 -0.186 0.000 1.128 81 Y CA 0.354 58.361 58.100 -0.155 0.000 1.282 81 Y CB -0.707 37.755 38.460 0.003 0.000 1.027 81 Y HN -0.041 nan 8.280 nan 0.000 0.551 82 R N 1.640 122.116 120.500 -0.040 0.000 2.501 82 R HA 0.309 4.687 4.340 0.063 0.000 0.319 82 R C 1.401 177.628 176.300 -0.123 0.000 0.913 82 R CA 0.590 56.651 56.100 -0.065 0.000 1.104 82 R CB -1.795 28.456 30.300 -0.081 0.000 0.901 82 R HN 0.849 nan 8.270 nan 0.000 0.407 83 G N 0.016 108.778 108.800 -0.064 0.000 2.179 83 G HA2 0.089 4.087 3.960 0.063 0.000 0.260 83 G HA3 0.089 4.087 3.960 0.063 0.000 0.260 83 G C 0.697 175.563 174.900 -0.057 0.000 0.977 83 G CA 0.511 45.577 45.100 -0.056 0.000 0.641 83 G HN 2.223 nan 8.290 nan 0.000 0.533 84 A N 0.203 122.975 122.820 -0.080 0.000 2.492 84 A HA 0.608 4.966 4.320 0.063 0.000 0.254 84 A C 1.600 179.167 177.584 -0.029 0.000 1.091 84 A CA 0.780 52.780 52.037 -0.062 0.000 0.768 84 A CB 0.647 19.604 19.000 -0.071 0.000 1.028 84 A HN 1.615 nan 8.150 nan 0.000 0.498 85 V N 0.976 120.873 119.914 -0.029 0.000 3.660 85 V HA 0.538 4.696 4.120 0.063 0.000 0.276 85 V C 0.774 176.802 176.094 -0.110 0.000 1.317 85 V CA 0.555 62.801 62.300 -0.090 0.000 1.097 85 V CB -0.666 31.053 31.823 -0.173 0.000 0.863 85 V HN 1.128 nan 8.190 nan 0.000 0.438 86 G N -0.638 108.133 108.800 -0.047 0.000 2.659 86 G HA2 0.795 4.793 3.960 0.063 0.000 0.296 86 G HA3 0.795 4.793 3.960 0.063 0.000 0.296 86 G C -1.321 173.586 174.900 0.012 0.000 1.369 86 G CA -0.254 44.827 45.100 -0.033 0.000 0.937 86 G HN 0.840 nan 8.290 nan 0.000 0.485 87 A N 0.734 123.562 122.820 0.014 0.000 2.422 87 A HA 0.771 5.129 4.320 0.063 0.000 0.302 87 A C -1.031 176.555 177.584 0.004 0.000 1.041 87 A CA -0.558 51.506 52.037 0.045 0.000 0.708 87 A CB 1.365 20.424 19.000 0.098 0.000 1.257 87 A HN 0.702 nan 8.150 nan 0.000 0.414 88 L N 2.401 123.612 121.223 -0.021 0.000 2.265 88 L HA 0.467 4.844 4.340 0.063 0.000 0.289 88 L C -0.333 176.533 176.870 -0.007 0.000 1.033 88 L CA -0.134 54.657 54.840 -0.082 0.000 0.814 88 L CB 1.293 43.211 42.059 -0.234 0.000 1.203 88 L HN 0.679 nan 8.230 nan 0.000 0.423 89 L N 5.325 126.576 121.223 0.046 0.000 2.264 89 L HA 0.558 4.936 4.340 0.063 0.000 0.287 89 L C -0.878 176.070 176.870 0.130 0.000 1.039 89 L CA -0.510 54.394 54.840 0.105 0.000 0.829 89 L CB 1.103 43.278 42.059 0.193 0.000 1.211 89 L HN 0.330 nan 8.230 nan 0.000 0.427 90 V N 5.139 125.087 119.914 0.056 0.000 2.513 90 V HA 0.482 4.640 4.120 0.063 0.000 0.299 90 V C -0.593 175.578 176.094 0.128 0.000 1.035 90 V CA -0.545 61.771 62.300 0.026 0.000 0.889 90 V CB 1.439 33.227 31.823 -0.058 0.000 0.988 90 V HN 0.689 nan 8.190 nan 0.000 0.440 91 Y N 0.723 121.077 120.300 0.090 0.000 2.665 91 Y HA 0.818 5.408 4.550 0.068 0.000 0.336 91 Y C -0.807 175.145 175.900 0.087 0.000 1.085 91 Y CA -1.785 56.381 58.100 0.111 0.000 1.096 91 Y CB 1.282 39.866 38.460 0.207 0.000 1.301 91 Y HN 0.506 nan 8.280 nan 0.000 0.493 92 D N 1.316 121.805 120.400 0.147 0.000 2.349 92 D HA 0.187 4.865 4.640 0.063 0.000 0.232 92 D C 0.769 177.176 176.300 0.179 0.000 1.071 92 D CA -0.605 53.425 54.000 0.051 0.000 0.832 92 D CB 1.220 42.065 40.800 0.075 0.000 1.086 92 D HN 0.721 nan 8.370 nan 0.000 0.504 93 I N 2.059 122.662 120.570 0.055 0.000 2.657 93 I HA -0.042 4.166 4.170 0.063 0.000 0.261 93 I C 1.473 177.663 176.117 0.122 0.000 1.212 93 I CA 1.313 62.712 61.300 0.166 0.000 1.453 93 I CB -0.216 37.828 38.000 0.074 0.000 1.092 93 I HN 0.284 nan 8.210 nan 0.000 0.452 94 A N 0.052 122.918 122.820 0.077 0.000 2.345 94 A HA 0.314 4.672 4.320 0.063 0.000 0.225 94 A C 0.681 178.307 177.584 0.071 0.000 1.243 94 A CA -0.126 51.934 52.037 0.038 0.000 0.875 94 A CB -0.018 18.970 19.000 -0.021 0.000 0.929 94 A HN 0.234 nan 8.150 nan 0.000 0.502 95 K N 0.831 121.301 120.400 0.117 0.000 2.664 95 K HA 0.163 4.520 4.320 0.063 0.000 0.234 95 K C 0.244 176.913 176.600 0.115 0.000 0.980 95 K CA -0.460 55.887 56.287 0.099 0.000 0.996 95 K CB 0.649 33.186 32.500 0.061 0.000 1.190 95 K HN 0.578 nan 8.250 nan 0.000 0.479 96 H N 2.062 121.186 119.070 0.090 0.000 2.422 96 H HA -0.111 4.482 4.556 0.062 0.000 0.298 96 H C 1.187 176.581 175.328 0.110 0.000 1.098 96 H CA 1.011 57.120 56.048 0.102 0.000 1.315 96 H CB 0.299 30.095 29.762 0.057 0.000 1.382 96 H HN 0.342 nan 8.280 nan 0.000 0.523 97 L N 2.461 123.237 121.223 -0.745 0.000 2.131 97 L HA -0.147 4.231 4.340 0.063 0.000 0.210 97 L C 2.787 179.576 176.870 -0.135 0.000 1.092 97 L CA 2.277 56.819 54.840 -0.497 0.000 0.759 97 L CB -0.905 40.914 42.059 -0.401 0.000 0.903 97 L HN 0.632 nan 8.230 nan 0.000 0.435 98 T N -4.323 110.224 114.554 -0.010 0.000 2.951 98 T HA -0.231 4.157 4.350 0.063 0.000 0.268 98 T C 1.871 176.675 174.700 0.173 0.000 1.073 98 T CA 1.225 63.401 62.100 0.127 0.000 1.134 98 T CB -0.765 68.216 68.868 0.188 0.000 0.884 98 T HN 0.418 nan 8.240 nan 0.000 0.479 99 Y N 2.137 122.420 120.300 -0.029 0.000 2.243 99 Y HA 0.132 4.719 4.550 0.063 0.000 0.293 99 Y C 2.349 178.100 175.900 -0.249 0.000 1.124 99 Y CA 1.114 59.049 58.100 -0.275 0.000 1.159 99 Y CB -0.215 37.965 38.460 -0.466 0.000 1.008 99 Y HN 0.235 nan 8.280 nan 0.000 0.527 100 E N 0.103 120.157 120.200 -0.244 0.000 2.160 100 E HA -0.262 4.126 4.350 0.063 0.000 0.195 100 E C 1.449 177.871 176.600 -0.296 0.000 0.991 100 E CA 1.558 57.780 56.400 -0.295 0.000 0.810 100 E CB -0.441 29.195 29.700 -0.108 0.000 0.742 100 E HN 0.689 nan 8.360 nan 0.000 0.466 101 N N 0.196 118.789 118.700 -0.178 0.000 2.467 101 N HA -0.043 4.734 4.740 0.063 0.000 0.184 101 N C 1.646 177.125 175.510 -0.052 0.000 1.106 101 N CA -0.177 52.800 53.050 -0.122 0.000 0.892 101 N CB 0.361 38.849 38.487 0.003 0.000 0.969 101 N HN -0.085 nan 8.380 nan 0.000 0.454 102 V N 1.370 121.218 119.914 -0.109 0.000 2.332 102 V HA -0.239 3.919 4.120 0.063 0.000 0.248 102 V C 2.406 178.490 176.094 -0.017 0.000 1.055 102 V CA 1.619 63.912 62.300 -0.011 0.000 1.038 102 V CB -0.357 31.298 31.823 -0.280 0.000 0.651 102 V HN 0.327 nan 8.190 nan 0.000 0.450 103 E N 0.343 120.426 120.200 -0.195 0.000 2.085 103 E HA -0.245 4.143 4.350 0.063 0.000 0.194 103 E C 2.517 179.089 176.600 -0.047 0.000 0.994 103 E CA 2.104 58.471 56.400 -0.054 0.000 0.801 103 E CB -0.241 29.385 29.700 -0.122 0.000 0.743 103 E HN 0.646 nan 8.360 nan 0.000 0.453 104 R N -0.022 120.379 120.500 -0.165 0.000 2.073 104 R HA -0.149 4.229 4.340 0.063 0.000 0.234 104 R C 2.251 178.396 176.300 -0.258 0.000 1.134 104 R CA 1.850 57.784 56.100 -0.278 0.000 0.952 104 R CB -1.910 28.111 30.300 -0.464 0.000 0.850 104 R HN 0.354 nan 8.270 nan 0.000 0.433 105 W N -0.147 121.158 121.300 0.007 0.000 2.363 105 W HA -0.012 4.687 4.660 0.065 0.000 0.296 105 W C 2.043 178.577 176.519 0.026 0.000 1.212 105 W CA 0.577 57.950 57.345 0.046 0.000 1.260 105 W CB -0.386 29.126 29.460 0.087 0.000 1.131 105 W HN 0.322 nan 8.180 nan 0.000 0.530 106 L N 1.933 123.300 121.223 0.240 0.000 2.046 106 L HA -0.124 4.254 4.340 0.063 0.000 0.208 106 L C 2.523 179.428 176.870 0.060 0.000 1.077 106 L CA 2.956 57.893 54.840 0.162 0.000 0.747 106 L CB -1.371 40.806 42.059 0.196 0.000 0.896 106 L HN -0.004 nan 8.230 nan 0.000 0.432 107 K N -0.403 120.009 120.400 0.020 0.000 1.985 107 K HA -0.218 4.140 4.320 0.063 0.000 0.210 107 K C 2.139 178.693 176.600 -0.077 0.000 1.047 107 K CA 1.808 58.074 56.287 -0.035 0.000 0.932 107 K CB -1.260 31.206 32.500 -0.057 0.000 0.716 107 K HN 0.606 nan 8.250 nan 0.000 0.439 108 E N -0.085 120.065 120.200 -0.083 0.000 2.130 108 E HA -0.159 4.229 4.350 0.063 0.000 0.196 108 E C 2.063 178.408 176.600 -0.425 0.000 0.998 108 E CA 1.146 57.446 56.400 -0.168 0.000 0.806 108 E CB -0.241 29.452 29.700 -0.012 0.000 0.738 108 E HN 0.522 nan 8.360 nan 0.000 0.459 109 L N -0.265 120.785 121.223 -0.288 0.000 1.913 109 L HA -0.248 4.130 4.340 0.063 0.000 0.217 109 L C 2.983 179.733 176.870 -0.200 0.000 1.086 109 L CA 1.792 56.454 54.840 -0.297 0.000 0.772 109 L CB -0.969 41.069 42.059 -0.036 0.000 0.887 109 L HN 0.125 nan 8.230 nan 0.000 0.432 110 R N 0.251 120.693 120.500 -0.097 0.000 2.234 110 R HA -0.310 4.068 4.340 0.063 0.000 0.262 110 R C 1.722 177.970 176.300 -0.087 0.000 1.150 110 R CA 2.593 58.649 56.100 -0.073 0.000 0.981 110 R CB -2.106 28.164 30.300 -0.050 0.000 0.899 110 R HN 0.528 nan 8.270 nan 0.000 0.458 111 D N -1.739 118.592 120.400 -0.114 0.000 2.087 111 D HA 0.000 4.678 4.640 0.063 0.000 0.203 111 D C 2.228 178.467 176.300 -0.102 0.000 0.976 111 D CA 2.246 56.186 54.000 -0.099 0.000 0.865 111 D CB -0.923 39.815 40.800 -0.102 0.000 1.005 111 D HN 0.794 nan 8.370 nan 0.000 0.449 112 H N -0.303 118.666 119.070 -0.168 0.000 2.529 112 H HA 0.591 5.185 4.556 0.063 0.000 0.277 112 H C 1.131 176.436 175.328 -0.039 0.000 0.999 112 H CA 1.079 57.074 56.048 -0.088 0.000 1.256 112 H CB -0.246 29.482 29.762 -0.057 0.000 1.402 112 H HN 0.322 nan 8.280 nan 0.000 0.566 113 A N 1.134 123.887 122.820 -0.111 0.000 2.248 113 A HA 0.498 4.856 4.320 0.063 0.000 0.316 113 A C -0.492 177.073 177.584 -0.031 0.000 1.101 113 A CA -0.089 51.933 52.037 -0.024 0.000 0.875 113 A CB 0.518 19.509 19.000 -0.015 0.000 1.207 113 A HN 0.632 nan 8.150 nan 0.000 0.504 114 D N 0.039 120.428 120.400 -0.019 0.000 2.264 114 D HA 0.379 5.057 4.640 0.063 0.000 0.250 114 D C 1.227 177.509 176.300 -0.029 0.000 1.113 114 D CA 0.353 54.340 54.000 -0.022 0.000 0.871 114 D CB 1.140 41.929 40.800 -0.017 0.000 1.167 114 D HN 0.610 nan 8.370 nan 0.000 0.447 115 S N 3.103 118.786 115.700 -0.030 0.000 2.422 115 S HA -0.342 4.166 4.470 0.063 0.000 0.241 115 S C 1.427 176.005 174.600 -0.036 0.000 1.076 115 S CA 1.887 60.068 58.200 -0.032 0.000 1.066 115 S CB -0.945 62.239 63.200 -0.028 0.000 0.890 115 S HN 0.711 nan 8.310 nan 0.000 0.465 116 N N -0.104 118.573 118.700 -0.039 0.000 2.270 116 N HA 0.347 5.125 4.740 0.063 0.000 0.198 116 N C 0.138 175.611 175.510 -0.061 0.000 1.117 116 N CA -0.303 52.717 53.050 -0.049 0.000 0.845 116 N CB 0.220 38.676 38.487 -0.051 0.000 0.980 116 N HN 0.651 nan 8.380 nan 0.000 0.486 117 I N 1.809 122.348 120.570 -0.051 0.000 2.845 117 I HA -0.099 4.109 4.170 0.063 0.000 0.296 117 I C -0.232 175.852 176.117 -0.055 0.000 1.216 117 I CA 0.051 61.320 61.300 -0.052 0.000 1.438 117 I CB 0.595 38.580 38.000 -0.026 0.000 1.342 117 I HN -0.231 nan 8.210 nan 0.000 0.577 118 V N 8.972 128.842 119.914 -0.072 0.000 2.461 118 V HA 0.295 4.452 4.120 0.063 0.000 0.275 118 V C 0.240 176.312 176.094 -0.036 0.000 1.047 118 V CA -0.197 62.065 62.300 -0.065 0.000 0.955 118 V CB 1.055 32.820 31.823 -0.095 0.000 0.988 118 V HN 0.460 nan 8.190 nan 0.000 0.471 119 I N 5.756 126.316 120.570 -0.015 0.000 2.436 119 I HA 0.491 4.699 4.170 0.063 0.000 0.289 119 I C -0.289 175.842 176.117 0.024 0.000 1.010 119 I CA -0.479 60.830 61.300 0.015 0.000 1.098 119 I CB 1.799 39.822 38.000 0.039 0.000 1.266 119 I HN 0.612 nan 8.210 nan 0.000 0.434 120 M N 7.809 127.417 119.600 0.014 0.000 2.167 120 M HA 0.464 4.982 4.480 0.063 0.000 0.333 120 M C -1.540 174.809 176.300 0.081 0.000 1.030 120 M CA -0.569 54.743 55.300 0.021 0.000 0.963 120 M CB 1.381 33.940 32.600 -0.069 0.000 1.589 120 M HN 0.495 nan 8.290 nan 0.000 0.431 121 L N 6.695 128.040 121.223 0.203 0.000 2.319 121 L HA 0.589 4.967 4.340 0.063 0.000 0.280 121 L C -1.393 175.636 176.870 0.265 0.000 1.099 121 L CA 0.114 55.164 54.840 0.349 0.000 0.828 121 L CB 0.962 43.360 42.059 0.566 0.000 1.150 121 L HN 0.627 nan 8.230 nan 0.000 0.442 122 V N 5.012 125.020 119.914 0.156 0.000 2.407 122 V HA 0.535 4.693 4.120 0.063 0.000 0.291 122 V C 0.550 176.452 176.094 -0.320 0.000 1.018 122 V CA -0.491 61.746 62.300 -0.104 0.000 0.842 122 V CB 1.331 33.052 31.823 -0.170 0.000 0.996 122 V HN 0.902 nan 8.190 nan 0.000 0.426 123 G N 3.058 111.580 108.800 -0.463 0.000 2.393 123 G HA2 0.380 4.378 3.960 0.063 0.000 0.311 123 G HA3 0.380 4.378 3.960 0.063 0.000 0.311 123 G C -0.308 174.297 174.900 -0.492 0.000 1.067 123 G CA -0.240 44.278 45.100 -0.969 0.000 1.000 123 G HN 0.629 nan 8.290 nan 0.000 0.422 124 N N 1.234 119.672 118.700 -0.437 0.000 2.476 124 N HA 0.329 5.107 4.740 0.063 0.000 0.276 124 N C 0.550 175.985 175.510 -0.125 0.000 1.204 124 N CA -0.570 52.357 53.050 -0.204 0.000 0.974 124 N CB 0.542 38.952 38.487 -0.129 0.000 1.204 124 N HN 0.492 nan 8.380 nan 0.000 0.543 125 K N -0.967 119.400 120.400 -0.054 0.000 3.218 125 K HA -0.153 4.205 4.320 0.063 0.000 0.276 125 K C 0.417 177.002 176.600 -0.025 0.000 1.173 125 K CA 0.732 57.008 56.287 -0.018 0.000 0.812 125 K CB -2.414 30.087 32.500 0.001 0.000 1.275 125 K HN 0.648 nan 8.250 nan 0.000 0.504 126 S N 0.311 115.987 115.700 -0.039 0.000 2.469 126 S HA -0.183 4.325 4.470 0.063 0.000 0.238 126 S C 1.473 176.069 174.600 -0.005 0.000 0.998 126 S CA 1.345 59.530 58.200 -0.025 0.000 0.957 126 S CB -0.219 62.958 63.200 -0.038 0.000 0.764 126 S HN 0.530 nan 8.310 nan 0.000 0.514 127 D N 1.764 122.160 120.400 -0.007 0.000 2.264 127 D HA -0.110 4.568 4.640 0.063 0.000 0.208 127 D C 1.063 177.393 176.300 0.050 0.000 0.966 127 D CA 0.538 54.543 54.000 0.009 0.000 0.864 127 D CB -0.366 40.425 40.800 -0.015 0.000 0.933 127 D HN 0.460 nan 8.370 nan 0.000 0.499 128 L N 1.456 122.699 121.223 0.034 0.000 2.873 128 L HA 0.191 4.569 4.340 0.063 0.000 0.236 128 L C 1.813 178.672 176.870 -0.018 0.000 1.375 128 L CA -0.477 54.374 54.840 0.019 0.000 1.239 128 L CB -0.003 42.032 42.059 -0.040 0.000 1.603 128 L HN -0.149 nan 8.230 nan 0.000 0.430 129 R N 0.261 120.813 120.500 0.088 0.000 2.105 129 R HA -0.180 4.198 4.340 0.063 0.000 0.239 129 R C 1.973 178.310 176.300 0.062 0.000 1.135 129 R CA 1.477 57.620 56.100 0.073 0.000 0.967 129 R CB -0.485 29.868 30.300 0.089 0.000 0.861 129 R HN 0.702 nan 8.270 nan 0.000 0.442 130 H N -0.332 118.747 119.070 0.015 0.000 2.529 130 H HA 0.086 4.664 4.556 0.036 0.000 0.277 130 H C 1.526 176.866 175.328 0.021 0.000 0.999 130 H CA 0.532 56.589 56.048 0.015 0.000 1.256 130 H CB -0.196 29.573 29.762 0.013 0.000 1.402 130 H HN 0.164 nan 8.280 nan 0.000 0.566 131 L N 0.808 121.731 121.223 -0.500 0.000 2.728 131 L HA 0.199 4.577 4.340 0.063 0.000 0.238 131 L C 1.027 177.820 176.870 -0.129 0.000 1.143 131 L CA -0.334 54.313 54.840 -0.321 0.000 0.937 131 L CB 0.289 42.110 42.059 -0.396 0.000 1.225 131 L HN -0.006 nan 8.230 nan 0.000 0.507 132 R N 1.403 121.854 120.500 -0.082 0.000 2.488 132 R HA 0.006 4.384 4.340 0.063 0.000 0.317 132 R C 0.814 177.112 176.300 -0.003 0.000 0.941 132 R CA 0.628 56.717 56.100 -0.018 0.000 1.076 132 R CB 0.714 31.016 30.300 0.003 0.000 0.917 132 R HN 0.230 nan 8.270 nan 0.000 0.407 133 A N 4.626 127.460 122.820 0.024 0.000 2.288 133 A HA 0.195 4.553 4.320 0.063 0.000 0.216 133 A C -0.192 177.400 177.584 0.012 0.000 1.199 133 A CA -0.086 51.972 52.037 0.034 0.000 0.891 133 A CB 0.814 19.873 19.000 0.098 0.000 0.923 133 A HN 0.413 nan 8.150 nan 0.000 0.500 134 V N 2.221 122.134 119.914 -0.002 0.000 2.325 134 V HA 0.304 4.462 4.120 0.063 0.000 0.280 134 V C -2.837 173.205 176.094 -0.087 0.000 1.016 134 V CA -1.885 60.340 62.300 -0.125 0.000 0.818 134 V CB 1.238 32.944 31.823 -0.196 0.000 1.019 134 V HN 0.139 nan 8.190 nan 0.000 0.434 135 P HA 0.146 nan 4.420 nan 0.000 0.268 135 P C 1.217 178.489 177.300 -0.046 0.000 1.205 135 P CA 0.195 63.263 63.100 -0.052 0.000 0.771 135 P CB 0.670 32.334 31.700 -0.059 0.000 0.858 136 T N 0.519 115.099 114.554 0.043 0.000 2.699 136 T HA -0.182 4.206 4.350 0.063 0.000 0.268 136 T C 1.060 175.749 174.700 -0.017 0.000 1.036 136 T CA 1.742 63.918 62.100 0.127 0.000 1.147 136 T CB -0.675 68.308 68.868 0.191 0.000 0.862 136 T HN 0.484 nan 8.240 nan 0.000 0.446 137 D N 0.608 120.990 120.400 -0.029 0.000 2.144 137 D HA -0.087 4.591 4.640 0.063 0.000 0.199 137 D C 2.112 178.345 176.300 -0.112 0.000 0.984 137 D CA 0.925 54.889 54.000 -0.060 0.000 0.834 137 D CB -0.302 40.480 40.800 -0.030 0.000 0.955 137 D HN 0.586 nan 8.370 nan 0.000 0.465 138 E N 0.486 120.608 120.200 -0.130 0.000 2.047 138 E HA -0.124 4.264 4.350 0.063 0.000 0.191 138 E C 1.997 178.503 176.600 -0.156 0.000 0.987 138 E CA 0.996 57.319 56.400 -0.129 0.000 0.799 138 E CB 0.017 29.615 29.700 -0.171 0.000 0.752 138 E HN 0.143 nan 8.360 nan 0.000 0.449 139 A N 1.646 124.261 122.820 -0.341 0.000 1.930 139 A HA -0.181 4.177 4.320 0.063 0.000 0.217 139 A C 2.235 179.471 177.584 -0.580 0.000 1.175 139 A CA 1.500 53.330 52.037 -0.345 0.000 0.627 139 A CB -0.588 18.241 19.000 -0.286 0.000 0.815 139 A HN 0.257 nan 8.150 nan 0.000 0.443 140 R N -0.262 119.690 120.500 -0.913 0.000 2.073 140 R HA -0.125 4.253 4.340 0.063 0.000 0.234 140 R C 2.302 178.440 176.300 -0.269 0.000 1.134 140 R CA 1.556 57.184 56.100 -0.788 0.000 0.952 140 R CB -0.457 29.595 30.300 -0.414 0.000 0.850 140 R HN 0.418 nan 8.270 nan 0.000 0.433 141 A N 0.602 123.334 122.820 -0.146 0.000 1.908 141 A HA -0.218 4.140 4.320 0.063 0.000 0.218 141 A C 2.012 179.597 177.584 0.001 0.000 1.181 141 A CA 1.471 53.481 52.037 -0.046 0.000 0.627 141 A CB -0.880 18.113 19.000 -0.012 0.000 0.818 141 A HN 0.552 nan 8.150 nan 0.000 0.445 142 F N 1.035 120.939 119.950 -0.077 0.000 2.095 142 F HA -0.122 4.443 4.527 0.064 0.000 0.298 142 F C 2.544 178.324 175.800 -0.034 0.000 1.104 142 F CA 1.288 59.269 58.000 -0.032 0.000 1.232 142 F CB -0.595 38.424 39.000 0.032 0.000 0.987 142 F HN 0.257 nan 8.300 nan 0.000 0.475 143 A N 0.046 122.839 122.820 -0.045 0.000 1.883 143 A HA -0.239 4.119 4.320 0.063 0.000 0.217 143 A C 2.146 179.649 177.584 -0.135 0.000 1.186 143 A CA 2.025 54.017 52.037 -0.076 0.000 0.624 143 A CB -1.010 18.035 19.000 0.076 0.000 0.822 143 A HN 0.573 nan 8.150 nan 0.000 0.444 144 E N -0.472 119.668 120.200 -0.101 0.000 2.077 144 E HA -0.166 4.222 4.350 0.063 0.000 0.193 144 E C 2.501 179.033 176.600 -0.113 0.000 0.989 144 E CA 1.639 57.994 56.400 -0.075 0.000 0.800 144 E CB -0.238 29.433 29.700 -0.050 0.000 0.746 144 E HN 0.648 nan 8.360 nan 0.000 0.452 145 K N 1.254 121.559 120.400 -0.159 0.000 2.147 145 K HA -0.075 4.283 4.320 0.063 0.000 0.205 145 K C 1.478 177.951 176.600 -0.211 0.000 1.049 145 K CA 1.453 57.642 56.287 -0.164 0.000 0.936 145 K CB -0.588 31.813 32.500 -0.164 0.000 0.722 145 K HN 0.071 nan 8.250 nan 0.000 0.446 146 N N 0.755 119.265 118.700 -0.317 0.000 2.235 146 N HA -0.016 4.762 4.740 0.063 0.000 0.209 146 N C -0.664 174.737 175.510 -0.180 0.000 1.122 146 N CA 0.091 52.957 53.050 -0.308 0.000 0.845 146 N CB 0.532 38.686 38.487 -0.555 0.000 1.004 146 N HN 0.392 nan 8.380 nan 0.000 0.499 147 N N 0.784 119.406 118.700 -0.130 0.000 2.735 147 N HA -0.171 4.607 4.740 0.063 0.000 0.248 147 N C -0.701 174.777 175.510 -0.054 0.000 1.083 147 N CA 0.709 53.713 53.050 -0.077 0.000 0.703 147 N CB -1.555 36.892 38.487 -0.067 0.000 1.005 147 N HN 0.397 nan 8.380 nan 0.000 0.550 148 L N 0.159 121.352 121.223 -0.051 0.000 2.343 148 L HA 0.411 4.789 4.340 0.063 0.000 0.275 148 L C 1.185 178.090 176.870 0.058 0.000 1.056 148 L CA -0.777 54.069 54.840 0.010 0.000 0.804 148 L CB 1.383 43.468 42.059 0.043 0.000 1.203 148 L HN 0.068 nan 8.230 nan 0.000 0.440 149 S N 0.897 116.639 115.700 0.069 0.000 2.624 149 S HA 0.599 5.107 4.470 0.063 0.000 0.263 149 S C -0.720 174.007 174.600 0.211 0.000 1.287 149 S CA -0.500 57.760 58.200 0.100 0.000 0.990 149 S CB 1.371 64.594 63.200 0.040 0.000 0.950 149 S HN 0.438 nan 8.310 nan 0.000 0.561 150 F N 0.153 120.121 119.950 0.029 0.000 2.608 150 F HA 0.790 5.355 4.527 0.063 0.000 0.309 150 F C -1.255 174.565 175.800 0.033 0.000 1.103 150 F CA -1.178 56.858 58.000 0.060 0.000 0.954 150 F CB 1.219 40.274 39.000 0.093 0.000 1.267 150 F HN 0.762 nan 8.300 nan 0.000 0.444 151 I N 3.776 123.760 120.570 -0.976 0.000 2.908 151 I HA 0.342 4.550 4.170 0.063 0.000 0.300 151 I C -1.711 173.888 176.117 -0.863 0.000 1.385 151 I CA -0.353 60.457 61.300 -0.816 0.000 1.004 151 I CB 2.340 40.123 38.000 -0.362 0.000 1.309 151 I HN 0.677 nan 8.210 nan 0.000 0.449 152 E N 3.810 123.657 120.200 -0.589 0.000 2.179 152 E HA 0.522 4.910 4.350 0.063 0.000 0.275 152 E C -1.108 175.363 176.600 -0.216 0.000 0.945 152 E CA -0.631 55.563 56.400 -0.344 0.000 0.792 152 E CB 2.076 31.662 29.700 -0.190 0.000 1.125 152 E HN 0.614 nan 8.360 nan 0.000 0.397 153 T N -1.189 113.260 114.554 -0.176 0.000 2.916 153 T HA 0.510 4.898 4.350 0.063 0.000 0.292 153 T C -0.367 174.290 174.700 -0.072 0.000 1.064 153 T CA -0.938 61.098 62.100 -0.107 0.000 1.011 153 T CB 1.783 70.596 68.868 -0.091 0.000 1.152 153 T HN 0.209 nan 8.240 nan 0.000 0.510 154 S N -0.176 115.500 115.700 -0.040 0.000 2.733 154 S HA 0.574 5.082 4.470 0.063 0.000 0.307 154 S C 1.203 175.800 174.600 -0.005 0.000 1.127 154 S CA -0.238 57.944 58.200 -0.030 0.000 1.097 154 S CB 0.312 63.481 63.200 -0.051 0.000 1.003 154 S HN 1.044 nan 8.310 nan 0.000 0.477 155 A N 4.700 127.559 122.820 0.064 0.000 1.972 155 A HA -0.013 4.345 4.320 0.063 0.000 0.219 155 A C 1.892 179.454 177.584 -0.038 0.000 1.169 155 A CA 1.422 53.555 52.037 0.160 0.000 0.635 155 A CB -0.596 18.611 19.000 0.346 0.000 0.810 155 A HN 0.835 nan 8.150 nan 0.000 0.446 156 L N -0.197 120.835 121.223 -0.319 0.000 2.017 156 L HA -0.123 4.255 4.340 0.063 0.000 0.208 156 L C 0.905 177.480 176.870 -0.493 0.000 1.073 156 L CA 2.444 56.719 54.840 -0.941 0.000 0.745 156 L CB -0.392 41.281 42.059 -0.643 0.000 0.894 156 L HN 0.291 nan 8.230 nan 0.000 0.432 157 D N -1.244 119.011 120.400 -0.242 0.000 2.349 157 D HA 0.136 4.814 4.640 0.063 0.000 0.214 157 D C 1.112 177.364 176.300 -0.081 0.000 1.063 157 D CA 0.785 54.700 54.000 -0.143 0.000 0.847 157 D CB 0.542 41.283 40.800 -0.097 0.000 0.933 157 D HN 0.356 nan 8.370 nan 0.000 0.513 158 S N -1.146 114.517 115.700 -0.062 0.000 2.929 158 S HA -0.165 4.343 4.470 0.063 0.000 0.271 158 S C 0.528 175.137 174.600 0.014 0.000 1.295 158 S CA 0.872 59.073 58.200 0.002 0.000 1.277 158 S CB -1.690 61.514 63.200 0.006 0.000 1.557 158 S HN 0.306 nan 8.310 nan 0.000 0.666 159 T N 3.382 117.929 114.554 -0.011 0.000 2.792 159 T HA 0.254 4.642 4.350 0.063 0.000 0.286 159 T C 0.885 175.580 174.700 -0.008 0.000 0.970 159 T CA 0.481 62.574 62.100 -0.013 0.000 1.187 159 T CB 0.039 68.890 68.868 -0.028 0.000 0.915 159 T HN 0.461 nan 8.240 nan 0.000 0.529 160 N N 1.102 119.804 118.700 0.002 0.000 2.863 160 N HA -0.174 4.604 4.740 0.063 0.000 0.245 160 N C 1.056 176.576 175.510 0.016 0.000 1.001 160 N CA 0.864 53.908 53.050 -0.009 0.000 0.901 160 N CB -1.635 36.815 38.487 -0.061 0.000 1.124 160 N HN 0.468 nan 8.380 nan 0.000 0.582 161 V N 0.594 120.555 119.914 0.078 0.000 2.283 161 V HA -0.144 4.014 4.120 0.063 0.000 0.243 161 V C 2.234 178.484 176.094 0.261 0.000 1.039 161 V CA 1.743 64.147 62.300 0.173 0.000 1.016 161 V CB -0.191 31.770 31.823 0.231 0.000 0.650 161 V HN 0.240 nan 8.190 nan 0.000 0.449 162 E N 0.320 120.677 120.200 0.263 0.000 2.070 162 E HA -0.268 4.120 4.350 0.063 0.000 0.197 162 E C 2.217 178.939 176.600 0.203 0.000 1.004 162 E CA 1.706 58.306 56.400 0.333 0.000 0.805 162 E CB -0.253 29.585 29.700 0.230 0.000 0.744 162 E HN 0.660 nan 8.360 nan 0.000 0.451 163 E N 0.659 120.923 120.200 0.106 0.000 2.085 163 E HA -0.142 4.246 4.350 0.063 0.000 0.194 163 E C 1.922 178.512 176.600 -0.017 0.000 0.994 163 E CA 1.322 57.748 56.400 0.043 0.000 0.801 163 E CB -0.353 29.353 29.700 0.011 0.000 0.743 163 E HN 0.297 nan 8.360 nan 0.000 0.453 164 A N -0.053 122.724 122.820 -0.071 0.000 1.877 164 A HA -0.162 4.196 4.320 0.063 0.000 0.216 164 A C 1.999 179.403 177.584 -0.301 0.000 1.186 164 A CA 1.353 53.258 52.037 -0.219 0.000 0.620 164 A CB -0.796 18.004 19.000 -0.333 0.000 0.822 164 A HN 0.247 nan 8.150 nan 0.000 0.443 165 F N -0.046 119.694 119.950 -0.349 0.000 2.187 165 F HA -0.018 4.544 4.527 0.058 0.000 0.295 165 F C 2.343 177.975 175.800 -0.281 0.000 1.091 165 F CA 1.537 59.218 58.000 -0.532 0.000 1.308 165 F CB -0.118 37.976 39.000 -1.511 0.000 1.030 165 F HN 0.072 nan 8.300 nan 0.000 0.487 166 K N 0.128 120.557 120.400 0.048 0.000 2.097 166 K HA -0.170 4.188 4.320 0.063 0.000 0.206 166 K C 1.708 178.349 176.600 0.070 0.000 1.049 166 K CA 1.413 57.771 56.287 0.117 0.000 0.933 166 K CB -0.303 32.286 32.500 0.148 0.000 0.717 166 K HN 0.193 nan 8.250 nan 0.000 0.442 167 N N 1.275 119.986 118.700 0.018 0.000 2.106 167 N HA -0.138 4.640 4.740 0.063 0.000 0.188 167 N C 1.790 177.301 175.510 0.001 0.000 1.029 167 N CA 0.910 53.965 53.050 0.007 0.000 0.848 167 N CB -0.176 38.296 38.487 -0.024 0.000 1.007 167 N HN 0.172 nan 8.380 nan 0.000 0.423 168 I N 0.697 121.244 120.570 -0.038 0.000 2.353 168 I HA -0.147 4.061 4.170 0.063 0.000 0.248 168 I C 1.644 177.775 176.117 0.022 0.000 1.119 168 I CA 0.706 61.983 61.300 -0.039 0.000 1.417 168 I CB 0.073 38.015 38.000 -0.097 0.000 1.078 168 I HN 0.047 nan 8.210 nan 0.000 0.421 169 L N -0.046 121.234 121.223 0.095 0.000 2.083 169 L HA -0.208 4.170 4.340 0.063 0.000 0.209 169 L C 2.447 179.457 176.870 0.233 0.000 1.083 169 L CA 1.547 56.519 54.840 0.220 0.000 0.752 169 L CB -0.924 41.300 42.059 0.275 0.000 0.899 169 L HN 0.203 nan 8.230 nan 0.000 0.433 170 T N -1.163 113.490 114.554 0.165 0.000 2.777 170 T HA -0.199 4.189 4.350 0.063 0.000 0.266 170 T C 1.771 176.563 174.700 0.152 0.000 1.040 170 T CA 1.356 63.571 62.100 0.192 0.000 1.141 170 T CB -0.047 68.900 68.868 0.132 0.000 0.868 170 T HN 0.245 nan 8.240 nan 0.000 0.444 171 E N 0.880 121.116 120.200 0.060 0.000 2.058 171 E HA -0.079 4.309 4.350 0.063 0.000 0.194 171 E C 1.968 178.528 176.600 -0.067 0.000 0.997 171 E CA 1.074 57.470 56.400 -0.006 0.000 0.801 171 E CB -0.366 29.316 29.700 -0.028 0.000 0.746 171 E HN 0.501 nan 8.360 nan 0.000 0.450 172 I N -0.103 120.398 120.570 -0.116 0.000 2.226 172 I HA -0.252 3.955 4.170 0.063 0.000 0.245 172 I C 2.191 178.120 176.117 -0.314 0.000 1.100 172 I CA 1.301 62.394 61.300 -0.344 0.000 1.374 172 I CB -0.427 37.155 38.000 -0.697 0.000 1.057 172 I HN 0.249 nan 8.210 nan 0.000 0.413 173 Y N 2.133 122.361 120.300 -0.120 0.000 2.097 173 Y HA -0.247 4.341 4.550 0.063 0.000 0.282 173 Y C 2.676 178.511 175.900 -0.108 0.000 1.152 173 Y CA 1.534 59.615 58.100 -0.031 0.000 1.136 173 Y CB -0.315 38.171 38.460 0.044 0.000 0.975 173 Y HN -0.043 nan 8.280 nan 0.000 0.498 174 R N 0.293 120.588 120.500 -0.341 0.000 2.096 174 R HA -0.142 4.236 4.340 0.063 0.000 0.235 174 R C 2.324 178.433 176.300 -0.318 0.000 1.127 174 R CA 1.806 57.657 56.100 -0.416 0.000 0.968 174 R CB -0.691 29.533 30.300 -0.126 0.000 0.861 174 R HN 0.482 nan 8.270 nan 0.000 0.440 175 I N 0.513 120.945 120.570 -0.231 0.000 2.193 175 I HA -0.218 3.990 4.170 0.063 0.000 0.240 175 I C 2.521 178.537 176.117 -0.168 0.000 1.084 175 I CA 1.139 62.336 61.300 -0.171 0.000 1.365 175 I CB -0.380 37.532 38.000 -0.146 0.000 1.064 175 I HN -0.022 nan 8.210 nan 0.000 0.410 176 V N -1.204 118.597 119.914 -0.190 0.000 2.453 176 V HA -0.148 4.010 4.120 0.063 0.000 0.247 176 V C 2.471 178.534 176.094 -0.051 0.000 1.048 176 V CA 1.767 64.015 62.300 -0.087 0.000 1.049 176 V CB -1.082 30.727 31.823 -0.023 0.000 0.672 176 V HN 0.513 nan 8.190 nan 0.000 0.457 177 S N -0.198 115.380 115.700 -0.203 0.000 2.474 177 S HA -0.169 4.339 4.470 0.063 0.000 0.235 177 S C 1.876 176.439 174.600 -0.062 0.000 0.997 177 S CA 1.409 59.541 58.200 -0.114 0.000 0.949 177 S CB -0.568 62.388 63.200 -0.407 0.000 0.766 177 S HN 0.756 nan 8.310 nan 0.000 0.517 178 Q N 0.510 120.247 119.800 -0.106 0.000 2.424 178 Q HA 0.218 4.596 4.340 0.063 0.000 0.204 178 Q C -0.101 175.886 176.000 -0.021 0.000 0.933 178 Q CA 0.438 56.205 55.803 -0.060 0.000 0.929 178 Q CB 0.211 28.903 28.738 -0.077 0.000 1.037 178 Q HN 0.521 nan 8.270 nan 0.000 0.511 179 K N 2.201 122.596 120.400 -0.009 0.000 2.211 179 K HA 0.124 4.481 4.320 0.063 0.000 0.275 179 K C -0.233 176.384 176.600 0.029 0.000 1.024 179 K CA -0.323 55.967 56.287 0.005 0.000 0.887 179 K CB 1.114 33.615 32.500 0.001 0.000 1.084 179 K HN 0.109 nan 8.250 nan 0.000 0.463 180 Q N 2.531 122.345 119.800 0.024 0.000 2.471 180 Q HA 0.206 4.584 4.340 0.063 0.000 0.223 180 Q C -0.100 175.920 176.000 0.033 0.000 1.045 180 Q CA -0.485 55.337 55.803 0.032 0.000 0.956 180 Q CB 0.445 29.197 28.738 0.023 0.000 1.249 180 Q HN 0.438 nan 8.270 nan 0.000 0.549 181 I N 1.103 121.695 120.570 0.037 0.000 2.845 181 I HA 0.066 4.274 4.170 0.063 0.000 0.296 181 I C 0.192 176.324 176.117 0.025 0.000 1.216 181 I CA 0.665 61.986 61.300 0.035 0.000 1.438 181 I CB 0.215 38.235 38.000 0.032 0.000 1.342 181 I HN 0.785 nan 8.210 nan 0.000 0.577 182 A N 0.000 122.834 122.820 0.023 0.000 2.254 182 A HA 0.000 4.358 4.320 0.063 0.000 0.244 182 A CA 0.000 52.046 52.037 0.016 0.000 0.836 182 A CB 0.000 19.007 19.000 0.011 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486