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 2qos_1_C DATA FIRST_RESID 10 DATA SEQUENCE ASPISTIQPK ANFDAQQFAG TWLLVAVGSA ARFLQEQGHR AEATTLHVAP DATA SEQUENCE QGTAMAVSTF RKLDGIcWQV RQLYGDTGVL GRFLLQARGA RGAVHVVVAE DATA SEQUENCE TDYQSFAVLY LERAGQLSVK LYARSLPVSD SVLSGFEQRV QEAHLTEDQI DATA SEQUENCE FYFPKYGFcE AADQFHVLDE VRR 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.569 177.584 -0.025 0.000 1.274 10 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 10 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 11 S N 0.834 116.509 115.700 -0.041 0.000 2.532 11 S HA 0.599 5.069 4.470 -0.000 0.000 0.256 11 S C -2.081 172.486 174.600 -0.054 0.000 1.298 11 S CA -1.335 56.830 58.200 -0.060 0.000 1.166 11 S CB 0.603 63.737 63.200 -0.111 0.000 1.022 11 S HN 0.342 nan 8.310 nan 0.000 0.480 12 P HA -0.048 nan 4.420 nan 0.000 0.218 12 P C 1.312 178.569 177.300 -0.071 0.000 1.148 12 P CA 0.643 63.730 63.100 -0.021 0.000 0.822 12 P CB 0.124 31.840 31.700 0.027 0.000 0.784 13 I N -0.439 120.087 120.570 -0.073 0.000 2.756 13 I HA -0.182 3.987 4.170 -0.000 0.000 0.262 13 I C 1.787 177.816 176.117 -0.147 0.000 1.225 13 I CA 1.155 62.386 61.300 -0.115 0.000 1.472 13 I CB -0.114 37.855 38.000 -0.052 0.000 1.094 13 I HN 0.013 nan 8.210 nan 0.000 0.454 14 S N -0.952 114.669 115.700 -0.132 0.000 2.481 14 S HA -0.136 4.333 4.470 -0.000 0.000 0.231 14 S C 1.839 176.370 174.600 -0.115 0.000 0.996 14 S CA 1.105 59.228 58.200 -0.128 0.000 0.942 14 S CB -0.844 62.285 63.200 -0.117 0.000 0.768 14 S HN 0.608 nan 8.310 nan 0.000 0.520 15 T N -0.621 113.862 114.554 -0.117 0.000 3.081 15 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 15 T C 0.584 175.195 174.700 -0.147 0.000 1.100 15 T CA -0.392 61.643 62.100 -0.108 0.000 1.038 15 T CB -0.415 68.404 68.868 -0.082 0.000 0.962 15 T HN 0.242 nan 8.240 nan 0.000 0.516 16 I N 2.578 123.021 120.570 -0.212 0.000 2.416 16 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 16 I C 0.416 176.416 176.117 -0.195 0.000 1.051 16 I CA -0.532 60.591 61.300 -0.295 0.000 1.375 16 I CB 0.675 38.352 38.000 -0.538 0.000 1.407 16 I HN 0.390 nan 8.210 nan 0.000 0.516 17 Q N 7.828 127.542 119.800 -0.143 0.000 2.296 17 Q HA 0.284 4.624 4.340 -0.000 0.000 0.262 17 Q C -2.257 173.700 176.000 -0.073 0.000 0.981 17 Q CA -1.395 54.356 55.803 -0.086 0.000 0.905 17 Q CB 1.026 29.735 28.738 -0.049 0.000 1.186 17 Q HN 0.355 nan 8.270 nan 0.000 0.399 18 P HA 0.041 nan 4.420 nan 0.000 0.274 18 P C -1.403 175.888 177.300 -0.014 0.000 1.237 18 P CA -0.494 62.563 63.100 -0.071 0.000 0.793 18 P CB 0.512 32.148 31.700 -0.106 0.000 0.977 19 K N 2.260 122.662 120.400 0.003 0.000 2.437 19 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 19 K C -0.270 176.412 176.600 0.136 0.000 1.073 19 K CA 0.169 56.505 56.287 0.082 0.000 1.105 19 K CB -0.896 31.691 32.500 0.145 0.000 0.881 19 K HN 0.513 nan 8.250 nan 0.000 0.475 20 A N 5.547 128.430 122.820 0.105 0.000 2.567 20 A HA 0.028 4.348 4.320 -0.000 0.000 0.240 20 A C 0.018 177.691 177.584 0.149 0.000 1.053 20 A CA 0.415 52.513 52.037 0.103 0.000 0.755 20 A CB -0.322 18.726 19.000 0.079 0.000 0.978 20 A HN 0.994 nan 8.150 nan 0.000 0.507 21 N N -0.021 118.757 118.700 0.129 0.000 2.716 21 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 21 N C -0.255 175.366 175.510 0.186 0.000 1.033 21 N CA 1.211 54.337 53.050 0.127 0.000 0.727 21 N CB -1.243 37.297 38.487 0.087 0.000 0.950 21 N HN 0.764 nan 8.380 nan 0.000 0.541 22 F N 1.654 121.668 119.950 0.105 0.000 2.580 22 F HA -0.080 4.446 4.527 -0.001 0.000 0.398 22 F C 0.778 176.680 175.800 0.169 0.000 1.023 22 F CA 0.253 58.357 58.000 0.174 0.000 1.188 22 F CB 0.397 39.455 39.000 0.098 0.000 1.005 22 F HN 0.022 nan 8.300 nan 0.000 0.546 23 D N 5.845 125.891 120.400 -0.590 0.000 2.460 23 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 23 D C 0.650 176.466 176.300 -0.806 0.000 1.079 23 D CA 0.087 53.730 54.000 -0.596 0.000 0.864 23 D CB 1.456 41.943 40.800 -0.522 0.000 1.048 23 D HN 0.669 nan 8.370 nan 0.000 0.523 24 A N 4.013 126.480 122.820 -0.588 0.000 2.019 24 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 24 A C 1.902 179.449 177.584 -0.062 0.000 1.164 24 A CA 1.125 53.046 52.037 -0.193 0.000 0.644 24 A CB -0.200 18.883 19.000 0.139 0.000 0.805 24 A HN 0.555 nan 8.150 nan 0.000 0.449 25 Q N -0.189 119.527 119.800 -0.141 0.000 2.084 25 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 25 Q C 2.018 177.933 176.000 -0.141 0.000 0.978 25 Q CA 1.773 57.508 55.803 -0.113 0.000 0.844 25 Q CB -0.392 28.270 28.738 -0.126 0.000 0.898 25 Q HN 0.842 nan 8.270 nan 0.000 0.426 26 Q N -1.072 118.567 119.800 -0.269 0.000 2.331 26 Q HA 0.008 4.347 4.340 -0.000 0.000 0.203 26 Q C 1.538 177.566 176.000 0.046 0.000 0.944 26 Q CA 0.296 55.928 55.803 -0.285 0.000 0.892 26 Q CB 0.041 28.304 28.738 -0.792 0.000 0.983 26 Q HN 0.255 nan 8.270 nan 0.000 0.482 27 F N 1.239 121.224 119.950 0.058 0.000 2.710 27 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 27 F C 0.956 176.933 175.800 0.295 0.000 1.137 27 F CA -0.335 57.910 58.000 0.407 0.000 1.444 27 F CB 0.176 39.440 39.000 0.440 0.000 1.111 27 F HN -0.112 nan 8.300 nan 0.000 0.580 28 A N 0.689 123.563 122.820 0.091 0.000 2.429 28 A HA 0.487 4.807 4.320 -0.000 0.000 0.242 28 A C 0.893 178.311 177.584 -0.275 0.000 1.088 28 A CA 0.565 52.557 52.037 -0.075 0.000 0.784 28 A CB -0.864 18.096 19.000 -0.067 0.000 1.038 28 A HN 0.962 nan 8.150 nan 0.000 0.501 29 G N -0.940 107.605 108.800 -0.424 0.000 2.447 29 G HA2 0.166 4.125 3.960 -0.000 0.000 0.220 29 G HA3 0.166 4.125 3.960 -0.000 0.000 0.220 29 G C -0.222 174.322 174.900 -0.595 0.000 1.261 29 G CA -0.234 44.550 45.100 -0.526 0.000 1.000 29 G HN 1.329 nan 8.290 nan 0.000 0.515 30 T N 0.507 114.782 114.554 -0.464 0.000 2.856 30 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 30 T C -0.766 173.645 174.700 -0.482 0.000 0.980 30 T CA 0.542 62.457 62.100 -0.308 0.000 1.091 30 T CB 0.829 69.597 68.868 -0.168 0.000 0.936 30 T HN 0.506 nan 8.240 nan 0.000 0.503 31 W N 2.233 123.438 121.300 -0.160 0.000 2.883 31 W HA 0.577 5.237 4.660 -0.000 0.000 0.335 31 W C -1.018 175.541 176.519 0.066 0.000 1.083 31 W CA -0.944 56.337 57.345 -0.106 0.000 1.233 31 W CB 1.288 30.582 29.460 -0.276 0.000 1.412 31 W HN 0.329 nan 8.180 nan 0.000 0.490 32 L N 4.596 126.035 121.223 0.360 0.000 2.282 32 L HA 0.411 4.750 4.340 -0.000 0.000 0.288 32 L C -0.154 176.933 176.870 0.362 0.000 1.033 32 L CA -1.235 53.768 54.840 0.272 0.000 0.807 32 L CB 0.777 42.839 42.059 0.006 0.000 1.209 32 L HN 0.221 nan 8.230 nan 0.000 0.423 33 L N 4.316 125.716 121.223 0.296 0.000 2.418 33 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 33 L C 0.483 177.302 176.870 -0.084 0.000 1.135 33 L CA 0.627 55.370 54.840 -0.161 0.000 0.870 33 L CB 1.325 43.188 42.059 -0.326 0.000 1.154 33 L HN 0.451 nan 8.230 nan 0.000 0.462 34 V N 4.697 124.481 119.914 -0.217 0.000 2.581 34 V HA 0.538 4.657 4.120 -0.000 0.000 0.240 34 V C 0.755 176.782 176.094 -0.112 0.000 1.054 34 V CA 0.858 63.124 62.300 -0.057 0.000 1.076 34 V CB -0.222 31.566 31.823 -0.058 0.000 0.748 34 V HN 0.940 nan 8.190 nan 0.000 0.474 35 A N -0.869 121.687 122.820 -0.440 0.000 2.608 35 A HA 0.730 5.050 4.320 -0.000 0.000 0.292 35 A C -1.702 175.645 177.584 -0.395 0.000 1.066 35 A CA -0.350 51.432 52.037 -0.424 0.000 0.676 35 A CB 1.851 20.341 19.000 -0.849 0.000 1.277 35 A HN 0.008 nan 8.150 nan 0.000 0.413 36 V N 0.227 120.146 119.914 0.007 0.000 2.638 36 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 36 V C 0.457 176.760 176.094 0.348 0.000 1.052 36 V CA -0.035 62.351 62.300 0.144 0.000 0.885 36 V CB 2.104 34.008 31.823 0.134 0.000 0.999 36 V HN 1.530 nan 8.190 nan 0.000 0.424 37 G N 1.667 110.645 108.800 0.296 0.000 2.422 37 G HA2 0.637 4.597 3.960 -0.000 0.000 0.317 37 G HA3 0.637 4.597 3.960 -0.000 0.000 0.317 37 G C -0.617 174.390 174.900 0.178 0.000 1.210 37 G CA -0.307 44.898 45.100 0.175 0.000 0.930 37 G HN 0.834 nan 8.290 nan 0.000 0.468 38 S N 0.554 116.410 115.700 0.259 0.000 2.552 38 S HA 0.585 5.055 4.470 -0.000 0.000 0.272 38 S C 0.451 175.191 174.600 0.233 0.000 1.150 38 S CA 0.298 58.621 58.200 0.206 0.000 0.849 38 S CB 1.416 64.718 63.200 0.169 0.000 1.113 38 S HN 1.368 nan 8.310 nan 0.000 0.458 39 A N 2.013 124.927 122.820 0.156 0.000 2.308 39 A HA 0.700 5.020 4.320 -0.000 0.000 0.217 39 A C 1.055 178.712 177.584 0.121 0.000 1.216 39 A CA 0.493 52.615 52.037 0.141 0.000 0.864 39 A CB -0.761 18.301 19.000 0.103 0.000 0.902 39 A HN 1.506 nan 8.150 nan 0.000 0.499 40 A N 0.503 123.388 122.820 0.109 0.000 2.566 40 A HA 0.171 4.491 4.320 -0.000 0.000 0.245 40 A C 1.488 179.119 177.584 0.078 0.000 1.056 40 A CA 0.422 52.510 52.037 0.085 0.000 0.757 40 A CB -0.200 18.847 19.000 0.080 0.000 0.979 40 A HN 0.629 nan 8.150 nan 0.000 0.508 41 R N 2.282 122.833 120.500 0.085 0.000 2.091 41 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 41 R C 1.616 177.955 176.300 0.065 0.000 1.136 41 R CA 2.229 58.374 56.100 0.075 0.000 0.959 41 R CB -0.373 29.972 30.300 0.075 0.000 0.856 41 R HN 0.851 nan 8.270 nan 0.000 0.437 42 F N 1.380 121.300 119.950 -0.050 0.000 2.120 42 F HA -0.201 4.325 4.527 -0.000 0.000 0.300 42 F C 1.820 177.533 175.800 -0.145 0.000 1.095 42 F CA 1.641 59.594 58.000 -0.079 0.000 1.249 42 F CB -0.248 38.704 39.000 -0.081 0.000 0.995 42 F HN 0.011 nan 8.300 nan 0.000 0.480 43 L N -0.379 120.694 121.223 -0.250 0.000 2.093 43 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 43 L C 2.467 178.998 176.870 -0.565 0.000 1.085 43 L CA 1.364 55.801 54.840 -0.673 0.000 0.755 43 L CB -0.746 40.727 42.059 -0.976 0.000 0.904 43 L HN 0.185 nan 8.230 nan 0.000 0.435 44 Q N 0.433 120.141 119.800 -0.153 0.000 2.170 44 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 44 Q C 1.867 177.895 176.000 0.046 0.000 0.976 44 Q CA 1.639 57.517 55.803 0.125 0.000 0.858 44 Q CB 0.123 28.943 28.738 0.137 0.000 0.907 44 Q HN 0.484 nan 8.270 nan 0.000 0.433 45 E N -1.284 118.869 120.200 -0.078 0.000 2.307 45 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 45 E C 0.819 177.359 176.600 -0.100 0.000 0.975 45 E CA 0.418 56.781 56.400 -0.061 0.000 0.878 45 E CB 0.468 30.129 29.700 -0.066 0.000 0.845 45 E HN 0.282 nan 8.360 nan 0.000 0.488 46 Q N -0.587 118.963 119.800 -0.416 0.000 2.118 46 Q HA 0.174 4.513 4.340 -0.000 0.000 0.219 46 Q C 1.476 177.105 176.000 -0.619 0.000 0.794 46 Q CA 0.142 55.576 55.803 -0.615 0.000 1.035 46 Q CB 1.309 29.443 28.738 -1.006 0.000 1.177 46 Q HN 0.228 nan 8.270 nan 0.000 0.478 47 G N 1.654 110.221 108.800 -0.388 0.000 2.432 47 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 47 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 47 G C 1.170 175.974 174.900 -0.160 0.000 1.135 47 G CA 0.908 45.800 45.100 -0.347 0.000 0.767 47 G HN 0.490 nan 8.290 nan 0.000 0.550 48 H N -0.460 118.538 119.070 -0.120 0.000 2.556 48 H HA 0.213 4.769 4.556 -0.000 0.000 0.273 48 H C 1.679 176.922 175.328 -0.142 0.000 1.030 48 H CA 0.427 56.419 56.048 -0.093 0.000 1.156 48 H CB -0.064 29.669 29.762 -0.048 0.000 1.326 48 H HN 0.411 nan 8.280 nan 0.000 0.609 49 R N 0.523 120.720 120.500 -0.505 0.000 2.535 49 R HA 0.375 4.715 4.340 -0.000 0.000 0.323 49 R C 0.064 176.177 176.300 -0.312 0.000 0.979 49 R CA 0.053 55.903 56.100 -0.417 0.000 1.120 49 R CB 0.557 30.565 30.300 -0.486 0.000 1.306 49 R HN 0.231 nan 8.270 nan 0.000 0.540 50 A N 1.429 124.010 122.820 -0.399 0.000 2.555 50 A HA 0.039 4.359 4.320 -0.000 0.000 0.233 50 A C -0.187 177.222 177.584 -0.290 0.000 1.060 50 A CA 0.418 52.164 52.037 -0.484 0.000 0.759 50 A CB 0.254 18.510 19.000 -1.239 0.000 0.995 50 A HN 0.271 nan 8.150 nan 0.000 0.506 51 E N 0.414 120.555 120.200 -0.098 0.000 2.202 51 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 51 E C -0.002 176.613 176.600 0.024 0.000 0.951 51 E CA -0.467 55.905 56.400 -0.047 0.000 0.813 51 E CB 1.838 31.547 29.700 0.016 0.000 1.151 51 E HN 0.785 nan 8.360 nan 0.000 0.398 52 A N 2.220 124.933 122.820 -0.178 0.000 2.548 52 A HA 0.239 4.559 4.320 -0.000 0.000 0.247 52 A C -0.018 177.519 177.584 -0.078 0.000 1.067 52 A CA 0.385 52.175 52.037 -0.411 0.000 0.757 52 A CB -0.189 18.178 19.000 -1.056 0.000 0.996 52 A HN 0.431 nan 8.150 nan 0.000 0.504 53 T N 2.590 117.225 114.554 0.134 0.000 2.841 53 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 53 T C -0.187 174.788 174.700 0.457 0.000 1.000 53 T CA -0.262 62.006 62.100 0.280 0.000 0.977 53 T CB 1.599 70.566 68.868 0.165 0.000 0.979 53 T HN 0.643 nan 8.240 nan 0.000 0.446 54 T N 2.890 117.722 114.554 0.463 0.000 2.887 54 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 54 T C -1.127 173.825 174.700 0.419 0.000 1.021 54 T CA -0.614 61.746 62.100 0.433 0.000 1.000 54 T CB 1.597 70.681 68.868 0.360 0.000 1.034 54 T HN 0.315 nan 8.240 nan 0.000 0.467 55 L N 2.522 123.955 121.223 0.349 0.000 2.365 55 L HA 0.532 4.871 4.340 -0.000 0.000 0.273 55 L C -0.881 176.136 176.870 0.244 0.000 1.000 55 L CA -0.503 54.492 54.840 0.257 0.000 0.819 55 L CB 1.484 43.580 42.059 0.061 0.000 1.284 55 L HN 0.687 nan 8.230 nan 0.000 0.418 56 H N 4.678 123.850 119.070 0.169 0.000 2.727 56 H HA 0.558 5.114 4.556 -0.000 0.000 0.330 56 H C -1.746 173.604 175.328 0.036 0.000 0.986 56 H CA -0.476 55.641 56.048 0.115 0.000 1.251 56 H CB 1.641 31.536 29.762 0.221 0.000 1.493 56 H HN 0.415 nan 8.280 nan 0.000 0.515 57 V N 3.758 123.464 119.914 -0.346 0.000 2.483 57 V HA 0.690 4.809 4.120 -0.000 0.000 0.295 57 V C -0.015 175.966 176.094 -0.190 0.000 1.035 57 V CA -0.641 61.546 62.300 -0.189 0.000 0.896 57 V CB 1.278 33.062 31.823 -0.064 0.000 0.986 57 V HN 0.898 nan 8.190 nan 0.000 0.447 58 A N 5.984 128.781 122.820 -0.039 0.000 2.414 58 A HA 0.831 5.151 4.320 -0.000 0.000 0.286 58 A C -3.031 174.574 177.584 0.036 0.000 1.073 58 A CA -1.654 50.392 52.037 0.015 0.000 0.727 58 A CB 1.593 20.649 19.000 0.094 0.000 1.215 58 A HN 0.629 nan 8.150 nan 0.000 0.430 59 P HA 0.132 nan 4.420 nan 0.000 0.265 59 P C -0.579 176.762 177.300 0.068 0.000 1.193 59 P CA 0.385 63.531 63.100 0.075 0.000 0.765 59 P CB 0.445 32.187 31.700 0.069 0.000 0.823 60 Q N 2.621 122.472 119.800 0.085 0.000 3.064 60 Q HA 0.426 4.766 4.340 -0.000 0.000 0.258 60 Q C 0.517 176.570 176.000 0.088 0.000 0.972 60 Q CA -0.108 55.739 55.803 0.074 0.000 0.761 60 Q CB -0.077 28.703 28.738 0.070 0.000 1.281 60 Q HN 0.731 nan 8.270 nan 0.000 0.455 61 G N 0.957 109.804 108.800 0.077 0.000 2.536 61 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.277 61 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.277 61 G C 0.506 175.470 174.900 0.107 0.000 1.155 61 G CA 0.382 45.528 45.100 0.077 0.000 0.960 61 G HN 0.507 nan 8.290 nan 0.000 0.544 62 T N 1.053 115.680 114.554 0.122 0.000 3.086 62 T HA 0.653 5.003 4.350 -0.000 0.000 0.250 62 T C 1.045 175.906 174.700 0.268 0.000 1.074 62 T CA 1.535 63.732 62.100 0.162 0.000 0.988 62 T CB -0.700 68.232 68.868 0.107 0.000 0.988 62 T HN 1.703 nan 8.240 nan 0.000 0.530 63 A N 1.214 124.183 122.820 0.247 0.000 2.263 63 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 63 A C -0.440 177.288 177.584 0.240 0.000 1.111 63 A CA -0.794 51.435 52.037 0.319 0.000 0.901 63 A CB 0.858 19.986 19.000 0.214 0.000 1.280 63 A HN 0.511 nan 8.150 nan 0.000 0.503 64 M N 0.499 120.181 119.600 0.136 0.000 2.267 64 M HA 0.470 4.950 4.480 -0.000 0.000 0.289 64 M C -0.410 175.857 176.300 -0.056 0.000 1.043 64 M CA -0.372 54.920 55.300 -0.014 0.000 0.928 64 M CB 2.055 34.525 32.600 -0.216 0.000 1.613 64 M HN 0.776 nan 8.290 nan 0.000 0.450 65 A N 3.334 126.138 122.820 -0.026 0.000 2.362 65 A HA 0.664 4.983 4.320 -0.000 0.000 0.276 65 A C -0.412 177.114 177.584 -0.098 0.000 1.153 65 A CA -0.404 51.617 52.037 -0.027 0.000 0.813 65 A CB 0.310 19.325 19.000 0.025 0.000 1.081 65 A HN 0.637 nan 8.150 nan 0.000 0.507 66 V N 2.754 122.569 119.914 -0.164 0.000 2.531 66 V HA 0.451 4.570 4.120 -0.000 0.000 0.301 66 V C 0.093 176.133 176.094 -0.089 0.000 1.034 66 V CA -0.409 61.755 62.300 -0.227 0.000 0.865 66 V CB 1.825 33.255 31.823 -0.655 0.000 0.995 66 V HN 0.876 nan 8.190 nan 0.000 0.424 67 S N 2.628 118.332 115.700 0.006 0.000 2.472 67 S HA 0.674 5.144 4.470 -0.000 0.000 0.303 67 S C -0.087 174.494 174.600 -0.032 0.000 1.099 67 S CA -0.462 57.705 58.200 -0.056 0.000 1.077 67 S CB 1.713 64.889 63.200 -0.041 0.000 1.031 67 S HN 0.783 nan 8.310 nan 0.000 0.487 68 T N 3.521 117.983 114.554 -0.154 0.000 2.807 68 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 68 T C -1.040 173.574 174.700 -0.144 0.000 0.993 68 T CA -0.259 61.841 62.100 -0.000 0.000 0.970 68 T CB 0.237 69.137 68.868 0.053 0.000 0.950 68 T HN 0.342 nan 8.240 nan 0.000 0.441 69 F N 3.598 123.647 119.950 0.165 0.000 2.458 69 F HA 0.744 5.270 4.527 -0.000 0.000 0.336 69 F C 0.685 176.599 175.800 0.190 0.000 1.114 69 F CA -0.916 57.189 58.000 0.176 0.000 0.987 69 F CB 1.508 40.603 39.000 0.159 0.000 1.130 69 F HN 0.517 nan 8.300 nan 0.000 0.458 70 R N 0.853 121.557 120.500 0.340 0.000 2.753 70 R HA 0.529 4.868 4.340 -0.000 0.000 0.272 70 R C -1.973 174.472 176.300 0.242 0.000 1.034 70 R CA -1.350 54.901 56.100 0.251 0.000 0.869 70 R CB 1.365 31.780 30.300 0.191 0.000 1.264 70 R HN 0.415 nan 8.270 nan 0.000 0.481 71 K N 0.565 121.068 120.400 0.172 0.000 2.098 71 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 71 K C -1.085 175.600 176.600 0.142 0.000 0.999 71 K CA -0.782 55.607 56.287 0.170 0.000 0.924 71 K CB 0.947 33.505 32.500 0.097 0.000 1.028 71 K HN 0.422 nan 8.250 nan 0.000 0.466 72 L N 2.426 123.759 121.223 0.184 0.000 2.482 72 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 72 L C -1.311 175.630 176.870 0.119 0.000 0.967 72 L CA 0.090 54.980 54.840 0.084 0.000 0.851 72 L CB 1.336 43.345 42.059 -0.083 0.000 1.242 72 L HN 0.695 nan 8.230 nan 0.000 0.404 73 D N 4.250 124.688 120.400 0.063 0.000 2.837 73 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 73 D C 1.060 177.396 176.300 0.060 0.000 1.152 73 D CA 1.601 55.636 54.000 0.060 0.000 0.736 73 D CB -1.121 39.726 40.800 0.078 0.000 1.084 73 D HN 1.352 nan 8.370 nan 0.000 0.429 74 G N -0.820 108.013 108.800 0.055 0.000 2.176 74 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 74 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 74 G C 0.332 175.253 174.900 0.035 0.000 0.979 74 G CA 0.342 45.467 45.100 0.042 0.000 0.641 74 G HN 0.529 nan 8.290 nan 0.000 0.530 75 I N 0.863 121.463 120.570 0.050 0.000 2.441 75 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 75 I C 0.767 176.897 176.117 0.022 0.000 0.994 75 I CA -1.111 60.159 61.300 -0.050 0.000 1.144 75 I CB 1.762 39.633 38.000 -0.215 0.000 1.314 75 I HN 0.058 nan 8.210 nan 0.000 0.445 76 c N 5.084 123.654 118.600 -0.051 0.000 2.629 76 c HA 0.152 4.722 4.570 -0.000 0.000 0.410 76 c C -0.247 173.854 174.090 0.018 0.000 1.339 76 c CA -0.230 56.141 56.329 0.069 0.000 1.810 76 c CB -1.034 41.529 42.510 0.088 0.000 2.549 76 c HN 0.598 nan 8.230 nan 0.000 0.589 77 W N 1.506 122.854 121.300 0.079 0.000 2.781 77 W HA 0.540 5.200 4.660 -0.000 0.000 0.345 77 W C -0.077 176.454 176.519 0.019 0.000 1.085 77 W CA -0.434 56.962 57.345 0.085 0.000 1.198 77 W CB 0.865 30.362 29.460 0.062 0.000 1.423 77 W HN 0.470 nan 8.180 nan 0.000 0.532 78 Q N 1.943 121.847 119.800 0.174 0.000 2.310 78 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 78 Q C -1.716 174.241 176.000 -0.072 0.000 1.025 78 Q CA -0.481 55.174 55.803 -0.247 0.000 0.772 78 Q CB 1.895 30.415 28.738 -0.363 0.000 1.253 78 Q HN 0.367 nan 8.270 nan 0.000 0.450 79 V N 4.754 124.581 119.914 -0.146 0.000 2.370 79 V HA 0.491 4.610 4.120 -0.000 0.000 0.283 79 V C -0.247 175.792 176.094 -0.091 0.000 1.023 79 V CA -0.606 61.668 62.300 -0.043 0.000 0.857 79 V CB 1.484 33.297 31.823 -0.016 0.000 0.985 79 V HN 0.702 nan 8.190 nan 0.000 0.443 80 R N 4.284 124.759 120.500 -0.043 0.000 2.255 80 R HA 0.631 4.971 4.340 -0.000 0.000 0.326 80 R C -0.612 175.690 176.300 0.004 0.000 0.986 80 R CA -0.427 55.653 56.100 -0.034 0.000 0.847 80 R CB 1.628 31.915 30.300 -0.023 0.000 1.111 80 R HN 0.717 nan 8.270 nan 0.000 0.452 81 Q N 1.462 121.271 119.800 0.016 0.000 2.528 81 Q HA 0.519 4.858 4.340 -0.000 0.000 0.289 81 Q C -1.517 174.530 176.000 0.078 0.000 1.091 81 Q CA -1.245 54.598 55.803 0.067 0.000 0.797 81 Q CB 2.524 31.343 28.738 0.136 0.000 1.466 81 Q HN 0.218 nan 8.270 nan 0.000 0.436 82 L N 1.092 122.398 121.223 0.137 0.000 2.372 82 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 82 L C -1.900 175.139 176.870 0.281 0.000 0.988 82 L CA -0.386 54.543 54.840 0.149 0.000 0.833 82 L CB 0.983 43.102 42.059 0.100 0.000 1.236 82 L HN 0.480 nan 8.230 nan 0.000 0.410 83 Y N 4.182 124.476 120.300 -0.009 0.000 2.613 83 Y HA 0.503 5.053 4.550 -0.000 0.000 0.354 83 Y C 1.186 177.188 175.900 0.170 0.000 1.063 83 Y CA -0.604 57.500 58.100 0.006 0.000 1.384 83 Y CB 0.585 38.889 38.460 -0.260 0.000 1.199 83 Y HN 0.719 nan 8.280 nan 0.000 0.517 84 G N 2.204 111.173 108.800 0.281 0.000 2.483 84 G HA2 0.084 4.043 3.960 -0.000 0.000 0.248 84 G HA3 0.084 4.043 3.960 -0.000 0.000 0.248 84 G C -0.578 174.488 174.900 0.277 0.000 1.248 84 G CA -0.548 44.694 45.100 0.237 0.000 0.838 84 G HN 0.550 nan 8.290 nan 0.000 0.566 85 D N -0.310 120.204 120.400 0.190 0.000 2.343 85 D HA 0.200 4.840 4.640 -0.000 0.000 0.255 85 D C 1.652 177.943 176.300 -0.014 0.000 1.187 85 D CA 0.116 54.150 54.000 0.057 0.000 0.875 85 D CB 1.003 41.845 40.800 0.070 0.000 1.136 85 D HN 0.276 nan 8.370 nan 0.000 0.469 86 T N 0.684 115.177 114.554 -0.100 0.000 3.107 86 T HA 0.316 4.665 4.350 -0.000 0.000 0.249 86 T C 1.474 176.129 174.700 -0.074 0.000 1.096 86 T CA 0.301 62.358 62.100 -0.071 0.000 1.012 86 T CB 0.075 68.893 68.868 -0.085 0.000 0.977 86 T HN 0.670 nan 8.240 nan 0.000 0.527 87 G N 0.399 109.145 108.800 -0.089 0.000 2.176 87 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.232 87 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.232 87 G C -0.067 174.782 174.900 -0.085 0.000 0.986 87 G CA -0.155 44.905 45.100 -0.066 0.000 0.643 87 G HN 0.744 nan 8.290 nan 0.000 0.522 88 V N 2.059 121.892 119.914 -0.136 0.000 2.444 88 V HA 0.506 4.625 4.120 -0.000 0.000 0.294 88 V C 0.930 176.903 176.094 -0.201 0.000 1.022 88 V CA -0.882 61.335 62.300 -0.138 0.000 0.850 88 V CB 1.823 33.564 31.823 -0.135 0.000 0.992 88 V HN 0.337 nan 8.190 nan 0.000 0.426 89 L N 4.674 125.824 121.223 -0.121 0.000 2.601 89 L HA 0.254 4.594 4.340 -0.000 0.000 0.277 89 L C 1.461 178.230 176.870 -0.167 0.000 1.219 89 L CA 1.734 56.525 54.840 -0.082 0.000 0.915 89 L CB 0.284 42.370 42.059 0.045 0.000 1.160 89 L HN 1.088 nan 8.230 nan 0.000 0.494 90 G N 3.449 112.036 108.800 -0.354 0.000 2.217 90 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.246 90 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.246 90 G C 0.371 174.924 174.900 -0.578 0.000 0.990 90 G CA -0.272 44.480 45.100 -0.581 0.000 0.627 90 G HN 0.563 nan 8.290 nan 0.000 0.522 91 R N -0.395 119.711 120.500 -0.656 0.000 2.393 91 R HA 0.708 5.048 4.340 -0.000 0.000 0.310 91 R C -0.875 174.980 176.300 -0.742 0.000 0.968 91 R CA -0.415 55.405 56.100 -0.467 0.000 0.867 91 R CB 0.856 30.995 30.300 -0.268 0.000 1.124 91 R HN 0.121 nan 8.270 nan 0.000 0.450 92 F N 1.542 121.423 119.950 -0.115 0.000 2.640 92 F HA 0.522 5.049 4.527 0.000 0.000 0.324 92 F C -0.611 175.111 175.800 -0.130 0.000 1.077 92 F CA -1.195 56.748 58.000 -0.096 0.000 0.965 92 F CB 1.384 40.336 39.000 -0.080 0.000 1.351 92 F HN 0.189 nan 8.300 nan 0.000 0.487 93 L N 2.103 123.374 121.223 0.080 0.000 2.381 93 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 93 L C -1.626 175.184 176.870 -0.101 0.000 0.988 93 L CA -0.408 54.395 54.840 -0.061 0.000 0.824 93 L CB 1.652 43.692 42.059 -0.032 0.000 1.263 93 L HN 0.527 nan 8.230 nan 0.000 0.410 94 L N 5.528 126.630 121.223 -0.200 0.000 2.272 94 L HA 0.407 4.746 4.340 -0.000 0.000 0.284 94 L C 0.106 176.900 176.870 -0.128 0.000 1.045 94 L CA -0.392 54.360 54.840 -0.146 0.000 0.842 94 L CB 0.942 42.889 42.059 -0.187 0.000 1.224 94 L HN 0.692 nan 8.230 nan 0.000 0.430 95 Q N 1.952 121.709 119.800 -0.071 0.000 2.386 95 Q HA 0.195 4.534 4.340 -0.000 0.000 0.282 95 Q C 0.407 176.369 176.000 -0.063 0.000 1.050 95 Q CA -0.227 55.537 55.803 -0.065 0.000 0.918 95 Q CB 0.914 29.636 28.738 -0.026 0.000 1.266 95 Q HN 0.715 nan 8.270 nan 0.000 0.423 96 A N 3.028 125.810 122.820 -0.064 0.000 2.406 96 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 96 A C -0.235 177.330 177.584 -0.032 0.000 1.082 96 A CA 0.088 52.095 52.037 -0.051 0.000 0.786 96 A CB 0.366 19.341 19.000 -0.042 0.000 1.029 96 A HN 0.742 nan 8.150 nan 0.000 0.495 97 R N 1.205 121.687 120.500 -0.029 0.000 2.521 97 R HA 0.501 4.840 4.340 -0.000 0.000 0.295 97 R C 0.665 176.952 176.300 -0.020 0.000 1.183 97 R CA 0.161 56.248 56.100 -0.021 0.000 0.957 97 R CB 1.247 31.534 30.300 -0.021 0.000 1.171 97 R HN 1.693 nan 8.270 nan 0.000 0.494 98 G N 2.048 110.839 108.800 -0.016 0.000 2.583 98 G HA2 -0.442 3.517 3.960 -0.000 0.000 0.292 98 G HA3 -0.442 3.517 3.960 -0.000 0.000 0.292 98 G C 0.772 175.662 174.900 -0.016 0.000 1.203 98 G CA 0.273 45.365 45.100 -0.014 0.000 0.987 98 G HN 0.646 nan 8.290 nan 0.000 0.554 99 A N 0.334 123.144 122.820 -0.017 0.000 2.206 99 A HA 0.333 4.653 4.320 -0.000 0.000 0.211 99 A C 1.480 179.051 177.584 -0.022 0.000 1.158 99 A CA 1.277 53.303 52.037 -0.017 0.000 0.761 99 A CB -0.165 18.825 19.000 -0.017 0.000 0.801 99 A HN 0.561 nan 8.150 nan 0.000 0.473 100 R N 0.826 121.309 120.500 -0.027 0.000 2.248 100 R HA 0.340 4.680 4.340 -0.000 0.000 0.337 100 R C 0.733 177.011 176.300 -0.036 0.000 1.085 100 R CA 0.128 56.207 56.100 -0.035 0.000 0.934 100 R CB 0.515 30.791 30.300 -0.040 0.000 1.034 100 R HN 0.325 nan 8.270 nan 0.000 0.465 101 G N 1.952 110.731 108.800 -0.035 0.000 2.554 101 G HA2 0.268 4.227 3.960 -0.000 0.000 0.238 101 G HA3 0.268 4.227 3.960 -0.000 0.000 0.238 101 G C 0.078 174.939 174.900 -0.065 0.000 1.259 101 G CA -0.476 44.602 45.100 -0.037 0.000 0.843 101 G HN 0.692 nan 8.290 nan 0.000 0.582 102 A N 0.005 122.772 122.820 -0.089 0.000 2.425 102 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 102 A C 0.006 177.449 177.584 -0.236 0.000 1.077 102 A CA -0.115 51.816 52.037 -0.176 0.000 0.781 102 A CB 0.660 19.519 19.000 -0.235 0.000 1.020 102 A HN 0.992 nan 8.150 nan 0.000 0.494 103 V N 3.813 123.552 119.914 -0.292 0.000 2.444 103 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 103 V C -0.452 175.425 176.094 -0.361 0.000 1.022 103 V CA -0.636 61.515 62.300 -0.248 0.000 0.850 103 V CB 1.239 32.971 31.823 -0.153 0.000 0.992 103 V HN 0.922 nan 8.190 nan 0.000 0.426 104 H N 3.156 122.188 119.070 -0.064 0.000 2.502 104 H HA 0.662 5.218 4.556 -0.000 0.000 0.327 104 H C -0.649 174.635 175.328 -0.073 0.000 1.099 104 H CA -0.239 55.768 56.048 -0.068 0.000 1.323 104 H CB 2.240 31.973 29.762 -0.048 0.000 1.450 104 H HN 0.400 nan 8.280 nan 0.000 0.502 105 V N 3.339 123.259 119.914 0.011 0.000 2.789 105 V HA 0.366 4.486 4.120 -0.000 0.000 0.311 105 V C -0.235 175.887 176.094 0.047 0.000 1.073 105 V CA -0.810 61.485 62.300 -0.009 0.000 0.921 105 V CB 2.387 34.096 31.823 -0.191 0.000 1.009 105 V HN 0.473 nan 8.190 nan 0.000 0.426 106 V N 3.534 123.485 119.914 0.061 0.000 2.686 106 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 106 V C -0.526 175.569 176.094 0.001 0.000 1.065 106 V CA -0.710 61.593 62.300 0.005 0.000 0.894 106 V CB 2.259 34.067 31.823 -0.024 0.000 1.004 106 V HN 0.591 nan 8.190 nan 0.000 0.424 107 V N 4.358 124.172 119.914 -0.167 0.000 2.348 107 V HA 0.626 4.746 4.120 -0.000 0.000 0.270 107 V C 0.795 176.816 176.094 -0.123 0.000 1.037 107 V CA 0.642 62.790 62.300 -0.253 0.000 0.872 107 V CB 0.682 32.083 31.823 -0.704 0.000 1.002 107 V HN 1.109 nan 8.190 nan 0.000 0.464 108 A N 4.802 127.648 122.820 0.043 0.000 3.909 108 A HA 0.451 4.771 4.320 -0.000 0.000 0.180 108 A C 0.517 178.144 177.584 0.071 0.000 1.812 108 A CA -0.222 51.874 52.037 0.098 0.000 1.557 108 A CB -0.283 18.892 19.000 0.290 0.000 1.216 108 A HN 0.677 nan 8.150 nan 0.000 0.386 109 E N -0.041 120.252 120.200 0.156 0.000 2.414 109 E HA 0.443 4.793 4.350 -0.000 0.000 0.263 109 E C -0.303 176.281 176.600 -0.028 0.000 1.000 109 E CA 0.817 57.315 56.400 0.164 0.000 0.914 109 E CB 0.580 30.504 29.700 0.374 0.000 0.948 109 E HN 0.511 nan 8.360 nan 0.000 0.444 110 T N 1.423 115.791 114.554 -0.310 0.000 3.003 110 T HA 0.176 4.526 4.350 -0.000 0.000 0.354 110 T C -1.447 172.827 174.700 -0.710 0.000 1.651 110 T CA -0.739 60.879 62.100 -0.804 0.000 1.103 110 T CB 0.604 69.182 68.868 -0.484 0.000 1.450 110 T HN 0.516 nan 8.240 nan 0.000 0.484 111 D N 1.932 121.900 120.400 -0.719 0.000 2.431 111 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 111 D C 0.901 177.220 176.300 0.032 0.000 1.130 111 D CA -0.104 53.772 54.000 -0.207 0.000 0.834 111 D CB -0.456 40.365 40.800 0.036 0.000 0.985 111 D HN 0.757 nan 8.370 nan 0.000 0.504 112 Y N 0.032 120.399 120.300 0.111 0.000 4.118 112 Y HA -0.403 4.147 4.550 -0.001 0.000 0.350 112 Y C 1.630 177.582 175.900 0.086 0.000 1.090 112 Y CA 1.954 60.199 58.100 0.242 0.000 2.216 112 Y CB -1.472 37.068 38.460 0.134 0.000 0.986 112 Y HN 0.188 nan 8.280 nan 0.000 0.484 113 Q N -0.858 119.049 119.800 0.178 0.000 2.378 113 Q HA 0.112 4.451 4.340 -0.000 0.000 0.216 113 Q C 1.880 177.896 176.000 0.026 0.000 0.892 113 Q CA 0.928 56.758 55.803 0.045 0.000 0.931 113 Q CB 0.642 29.422 28.738 0.071 0.000 1.086 113 Q HN 0.604 nan 8.270 nan 0.000 0.528 114 S N -0.877 114.917 115.700 0.157 0.000 2.918 114 S HA 0.209 4.679 4.470 -0.000 0.000 0.264 114 S C 0.076 174.957 174.600 0.469 0.000 1.078 114 S CA -0.596 57.748 58.200 0.240 0.000 0.918 114 S CB 0.229 63.599 63.200 0.284 0.000 0.882 114 S HN 0.309 nan 8.310 nan 0.000 0.466 115 F N 0.732 120.916 119.950 0.391 0.000 2.685 115 F HA 0.960 5.486 4.527 -0.001 0.000 0.315 115 F C -1.125 174.828 175.800 0.254 0.000 1.126 115 F CA -1.005 57.229 58.000 0.391 0.000 0.950 115 F CB 1.262 40.379 39.000 0.195 0.000 1.360 115 F HN 0.281 nan 8.300 nan 0.000 0.469 116 A N 1.409 124.228 122.820 -0.002 0.000 2.517 116 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 116 A C -2.214 175.420 177.584 0.083 0.000 1.050 116 A CA -0.760 51.130 52.037 -0.245 0.000 0.694 116 A CB 1.601 20.163 19.000 -0.730 0.000 1.277 116 A HN 0.953 nan 8.150 nan 0.000 0.400 117 V N 2.959 122.946 119.914 0.121 0.000 2.378 117 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 117 V C -0.836 175.304 176.094 0.075 0.000 1.016 117 V CA -0.319 62.065 62.300 0.139 0.000 0.840 117 V CB 1.006 32.965 31.823 0.227 0.000 0.994 117 V HN 0.738 nan 8.190 nan 0.000 0.431 118 L N 5.234 126.485 121.223 0.045 0.000 2.342 118 L HA 0.633 4.972 4.340 -0.000 0.000 0.271 118 L C -0.876 175.978 176.870 -0.027 0.000 1.008 118 L CA -0.361 54.522 54.840 0.073 0.000 0.818 118 L CB 1.810 43.953 42.059 0.139 0.000 1.296 118 L HN 0.466 nan 8.230 nan 0.000 0.427 119 Y N 2.635 122.967 120.300 0.053 0.000 2.429 119 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 119 Y C -0.667 175.254 175.900 0.034 0.000 1.004 119 Y CA -0.657 57.473 58.100 0.049 0.000 1.075 119 Y CB 1.753 40.228 38.460 0.025 0.000 1.214 119 Y HN 0.270 nan 8.280 nan 0.000 0.455 120 L N 2.608 123.935 121.223 0.174 0.000 2.381 120 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 120 L C -0.733 176.205 176.870 0.113 0.000 0.997 120 L CA -0.731 54.170 54.840 0.102 0.000 0.818 120 L CB 2.272 44.364 42.059 0.055 0.000 1.310 120 L HN 0.622 nan 8.230 nan 0.000 0.416 121 E N 3.035 123.297 120.200 0.105 0.000 2.275 121 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 121 E C -1.445 175.224 176.600 0.114 0.000 0.882 121 E CA -0.837 55.633 56.400 0.116 0.000 0.758 121 E CB 2.088 31.863 29.700 0.127 0.000 1.195 121 E HN 0.556 nan 8.360 nan 0.000 0.419 122 R N 3.012 123.561 120.500 0.082 0.000 2.564 122 R HA 0.555 4.895 4.340 -0.000 0.000 0.284 122 R C -0.778 175.556 176.300 0.057 0.000 1.031 122 R CA 0.455 56.590 56.100 0.058 0.000 0.904 122 R CB 1.555 31.862 30.300 0.012 0.000 1.199 122 R HN 0.702 nan 8.270 nan 0.000 0.443 123 A N 2.630 125.486 122.820 0.059 0.000 2.832 123 A HA -0.174 4.146 4.320 -0.000 0.000 0.280 123 A C 1.119 178.728 177.584 0.042 0.000 1.464 123 A CA 1.687 53.750 52.037 0.043 0.000 0.804 123 A CB -2.213 16.804 19.000 0.028 0.000 1.020 123 A HN 2.055 nan 8.150 nan 0.000 0.563 124 G N -2.871 105.960 108.800 0.051 0.000 2.184 124 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 124 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 124 G C -0.034 174.894 174.900 0.046 0.000 0.975 124 G CA 0.814 45.936 45.100 0.037 0.000 0.642 124 G HN 1.338 nan 8.290 nan 0.000 0.536 125 Q N -0.127 119.707 119.800 0.056 0.000 2.303 125 Q HA 0.595 4.935 4.340 -0.000 0.000 0.257 125 Q C -0.085 175.963 176.000 0.081 0.000 0.941 125 Q CA -0.598 55.244 55.803 0.064 0.000 0.931 125 Q CB 1.872 30.645 28.738 0.058 0.000 1.215 125 Q HN 0.369 nan 8.270 nan 0.000 0.437 126 L N 1.802 123.083 121.223 0.096 0.000 2.312 126 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 126 L C -0.258 176.689 176.870 0.129 0.000 1.070 126 L CA 0.265 55.181 54.840 0.126 0.000 0.805 126 L CB 1.613 43.760 42.059 0.147 0.000 1.174 126 L HN 0.531 nan 8.230 nan 0.000 0.434 127 S N 3.301 119.081 115.700 0.133 0.000 2.542 127 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 127 S C -1.349 173.285 174.600 0.055 0.000 1.089 127 S CA -0.596 57.663 58.200 0.098 0.000 0.961 127 S CB 1.430 64.679 63.200 0.083 0.000 1.062 127 S HN 0.413 nan 8.310 nan 0.000 0.483 128 V N 4.345 124.259 119.914 0.001 0.000 2.540 128 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 128 V C -0.614 175.508 176.094 0.045 0.000 1.035 128 V CA -0.823 61.396 62.300 -0.134 0.000 0.873 128 V CB 1.720 33.392 31.823 -0.252 0.000 0.992 128 V HN 0.845 nan 8.190 nan 0.000 0.428 129 K N 3.622 123.992 120.400 -0.049 0.000 2.371 129 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 129 K C -1.530 174.875 176.600 -0.326 0.000 0.934 129 K CA -0.901 55.261 56.287 -0.208 0.000 0.798 129 K CB 2.868 35.216 32.500 -0.252 0.000 1.204 129 K HN 0.479 nan 8.250 nan 0.000 0.427 130 L N 2.943 123.731 121.223 -0.725 0.000 2.313 130 L HA 0.475 4.814 4.340 -0.000 0.000 0.283 130 L C -1.705 174.845 176.870 -0.534 0.000 1.013 130 L CA -0.244 54.224 54.840 -0.619 0.000 0.816 130 L CB 0.628 42.028 42.059 -1.098 0.000 1.236 130 L HN 0.504 nan 8.230 nan 0.000 0.419 131 Y N 3.373 123.602 120.300 -0.118 0.000 2.562 131 Y HA 0.868 5.418 4.550 -0.000 0.000 0.343 131 Y C 0.117 176.158 175.900 0.234 0.000 1.025 131 Y CA -0.449 57.659 58.100 0.014 0.000 1.082 131 Y CB 2.240 40.634 38.460 -0.109 0.000 1.264 131 Y HN 0.756 nan 8.280 nan 0.000 0.478 132 A N 1.436 124.577 122.820 0.536 0.000 2.475 132 A HA 0.621 4.941 4.320 -0.000 0.000 0.301 132 A C 0.195 177.986 177.584 0.344 0.000 1.059 132 A CA -0.886 51.430 52.037 0.465 0.000 0.710 132 A CB 1.643 20.797 19.000 0.256 0.000 1.288 132 A HN 0.763 nan 8.150 nan 0.000 0.408 133 R N 0.435 120.994 120.500 0.098 0.000 2.153 133 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 133 R C 0.460 176.678 176.300 -0.137 0.000 1.072 133 R CA 1.575 57.531 56.100 -0.240 0.000 0.990 133 R CB -0.421 29.662 30.300 -0.361 0.000 0.889 133 R HN 1.005 nan 8.270 nan 0.000 0.452 134 S N -1.270 114.407 115.700 -0.038 0.000 2.611 134 S HA 0.529 4.998 4.470 -0.000 0.000 0.268 134 S C -0.739 173.871 174.600 0.017 0.000 1.156 134 S CA -1.064 57.109 58.200 -0.045 0.000 0.817 134 S CB 1.511 64.676 63.200 -0.058 0.000 1.122 134 S HN -0.003 nan 8.310 nan 0.000 0.466 135 L N 1.612 122.845 121.223 0.017 0.000 2.334 135 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 135 L C -1.805 175.093 176.870 0.046 0.000 1.020 135 L CA -1.869 53.006 54.840 0.057 0.000 0.812 135 L CB 0.856 42.969 42.059 0.091 0.000 1.264 135 L HN 0.680 nan 8.230 nan 0.000 0.439 136 P HA 0.277 nan 4.420 nan 0.000 0.276 136 P C -0.893 176.449 177.300 0.070 0.000 1.252 136 P CA -0.400 62.739 63.100 0.065 0.000 0.802 136 P CB 1.395 33.126 31.700 0.051 0.000 1.035 137 V N 1.120 121.081 119.914 0.079 0.000 2.567 137 V HA 0.199 4.319 4.120 -0.000 0.000 0.289 137 V C 1.075 177.202 176.094 0.055 0.000 1.049 137 V CA -0.476 61.873 62.300 0.082 0.000 0.969 137 V CB 1.099 32.980 31.823 0.096 0.000 0.995 137 V HN 0.861 nan 8.190 nan 0.000 0.471 138 S N 2.128 117.854 115.700 0.043 0.000 2.572 138 S HA 0.072 4.541 4.470 -0.000 0.000 0.279 138 S C 0.674 175.281 174.600 0.010 0.000 1.341 138 S CA -0.446 57.767 58.200 0.021 0.000 1.043 138 S CB 0.706 63.913 63.200 0.011 0.000 0.887 138 S HN 0.700 nan 8.310 nan 0.000 0.516 139 D N 1.724 122.130 120.400 0.009 0.000 2.149 139 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 139 D C 2.001 178.302 176.300 0.000 0.000 0.990 139 D CA 1.540 55.545 54.000 0.009 0.000 0.839 139 D CB -0.603 40.200 40.800 0.006 0.000 0.948 139 D HN 0.597 nan 8.370 nan 0.000 0.460 140 S N -0.318 115.371 115.700 -0.018 0.000 2.368 140 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 140 S C 2.079 176.629 174.600 -0.084 0.000 1.030 140 S CA 0.917 59.093 58.200 -0.041 0.000 0.999 140 S CB -0.175 62.998 63.200 -0.046 0.000 0.844 140 S HN 0.052 nan 8.310 nan 0.000 0.459 141 V N 2.044 121.879 119.914 -0.131 0.000 2.379 141 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 141 V C 2.356 178.430 176.094 -0.032 0.000 1.044 141 V CA 1.584 63.748 62.300 -0.225 0.000 1.036 141 V CB -0.663 30.984 31.823 -0.293 0.000 0.664 141 V HN 0.459 nan 8.190 nan 0.000 0.453 142 L N -0.199 121.052 121.223 0.046 0.000 2.017 142 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 142 L C 2.610 179.591 176.870 0.184 0.000 1.073 142 L CA 1.751 56.693 54.840 0.170 0.000 0.745 142 L CB -0.704 41.444 42.059 0.148 0.000 0.894 142 L HN 0.295 nan 8.230 nan 0.000 0.432 143 S N 0.035 115.788 115.700 0.087 0.000 2.383 143 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 143 S C 2.024 176.649 174.600 0.042 0.000 1.026 143 S CA 1.097 59.331 58.200 0.058 0.000 0.981 143 S CB -0.506 62.708 63.200 0.024 0.000 0.818 143 S HN 0.605 nan 8.310 nan 0.000 0.472 144 G N 0.965 109.783 108.800 0.030 0.000 2.402 144 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 144 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 144 G C 1.230 176.169 174.900 0.065 0.000 1.162 144 G CA 0.671 45.782 45.100 0.018 0.000 0.777 144 G HN 0.508 nan 8.290 nan 0.000 0.539 145 F N 1.752 121.682 119.950 -0.033 0.000 2.102 145 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 145 F C 2.574 178.361 175.800 -0.021 0.000 1.105 145 F CA 2.004 59.988 58.000 -0.027 0.000 1.239 145 F CB -0.306 38.679 39.000 -0.026 0.000 0.991 145 F HN 0.256 nan 8.300 nan 0.000 0.474 146 E N -0.422 119.665 120.200 -0.188 0.000 2.153 146 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 146 E C 2.053 178.519 176.600 -0.224 0.000 0.988 146 E CA 1.159 57.385 56.400 -0.290 0.000 0.811 146 E CB -0.262 29.410 29.700 -0.045 0.000 0.746 146 E HN 0.443 nan 8.360 nan 0.000 0.466 147 Q N 0.994 120.720 119.800 -0.124 0.000 2.079 147 Q HA -0.132 4.207 4.340 -0.000 0.000 0.200 147 Q C 1.948 177.884 176.000 -0.106 0.000 0.974 147 Q CA 1.381 57.133 55.803 -0.085 0.000 0.840 147 Q CB 0.106 28.823 28.738 -0.035 0.000 0.898 147 Q HN -0.010 nan 8.270 nan 0.000 0.430 148 R N -0.452 119.976 120.500 -0.119 0.000 2.115 148 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 148 R C 2.218 178.428 176.300 -0.151 0.000 1.111 148 R CA 1.089 57.148 56.100 -0.069 0.000 0.976 148 R CB -0.870 29.439 30.300 0.015 0.000 0.870 148 R HN 0.252 nan 8.270 nan 0.000 0.445 149 V N 1.183 120.891 119.914 -0.343 0.000 2.427 149 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 149 V C 2.613 178.596 176.094 -0.184 0.000 1.051 149 V CA 1.781 63.885 62.300 -0.327 0.000 1.048 149 V CB -0.518 31.000 31.823 -0.507 0.000 0.666 149 V HN 0.352 nan 8.190 nan 0.000 0.456 150 Q N 0.125 119.825 119.800 -0.167 0.000 2.079 150 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 150 Q C 2.122 178.033 176.000 -0.147 0.000 0.974 150 Q CA 1.855 57.589 55.803 -0.115 0.000 0.840 150 Q CB -0.077 28.609 28.738 -0.086 0.000 0.898 150 Q HN 0.715 nan 8.270 nan 0.000 0.430 151 E N -0.403 119.702 120.200 -0.158 0.000 2.338 151 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 151 E C 1.136 177.506 176.600 -0.385 0.000 1.007 151 E CA 0.585 56.850 56.400 -0.226 0.000 0.849 151 E CB 0.097 29.726 29.700 -0.119 0.000 0.774 151 E HN 0.393 nan 8.360 nan 0.000 0.506 152 A N 0.523 123.201 122.820 -0.236 0.000 2.337 152 A HA -0.001 4.319 4.320 -0.000 0.000 0.227 152 A C -0.317 177.196 177.584 -0.118 0.000 1.259 152 A CA -0.119 51.826 52.037 -0.153 0.000 0.870 152 A CB -0.251 18.773 19.000 0.041 0.000 0.927 152 A HN 0.296 nan 8.150 nan 0.000 0.497 153 H N -1.758 117.317 119.070 0.009 0.000 2.839 153 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 153 H C -0.545 174.785 175.328 0.003 0.000 1.224 153 H CA 1.066 57.116 56.048 0.004 0.000 1.144 153 H CB -2.190 27.577 29.762 0.009 0.000 1.372 153 H HN 0.471 nan 8.280 nan 0.000 0.408 154 L N 0.564 121.813 121.223 0.044 0.000 2.342 154 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 154 L C 1.216 178.079 176.870 -0.011 0.000 1.008 154 L CA -0.578 54.276 54.840 0.025 0.000 0.818 154 L CB 2.101 44.161 42.059 0.003 0.000 1.296 154 L HN 0.248 nan 8.230 nan 0.000 0.427 155 T N -2.966 111.581 114.554 -0.010 0.000 2.849 155 T HA 0.253 4.603 4.350 -0.000 0.000 0.276 155 T C 0.744 175.405 174.700 -0.063 0.000 0.971 155 T CA -0.679 61.404 62.100 -0.029 0.000 0.949 155 T CB 1.102 69.960 68.868 -0.016 0.000 1.093 155 T HN 0.632 nan 8.240 nan 0.000 0.545 156 E N 0.398 120.561 120.200 -0.061 0.000 2.268 156 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 156 E C 1.530 178.060 176.600 -0.117 0.000 0.995 156 E CA 1.012 57.369 56.400 -0.071 0.000 0.836 156 E CB -0.018 29.659 29.700 -0.039 0.000 0.763 156 E HN 0.781 nan 8.360 nan 0.000 0.491 157 D N 0.577 120.909 120.400 -0.114 0.000 2.349 157 D HA -0.126 4.514 4.640 -0.000 0.000 0.224 157 D C 0.894 177.035 176.300 -0.264 0.000 1.029 157 D CA 0.442 54.346 54.000 -0.159 0.000 0.879 157 D CB 0.178 40.931 40.800 -0.078 0.000 0.906 157 D HN 0.195 nan 8.370 nan 0.000 0.528 158 Q N 0.247 119.913 119.800 -0.224 0.000 2.175 158 Q HA 0.356 4.696 4.340 -0.000 0.000 0.225 158 Q C -0.098 175.743 176.000 -0.265 0.000 0.837 158 Q CA -0.122 55.588 55.803 -0.155 0.000 1.032 158 Q CB 1.373 30.141 28.738 0.049 0.000 1.137 158 Q HN 0.320 nan 8.270 nan 0.000 0.483 159 I N 0.907 121.171 120.570 -0.510 0.000 2.378 159 I HA 0.359 4.528 4.170 -0.000 0.000 0.291 159 I C -0.950 174.824 176.117 -0.572 0.000 0.992 159 I CA -0.794 60.317 61.300 -0.316 0.000 1.154 159 I CB 1.012 38.926 38.000 -0.142 0.000 1.315 159 I HN -0.049 nan 8.210 nan 0.000 0.448 160 F N 5.543 125.512 119.950 0.031 0.000 2.460 160 F HA 0.427 4.953 4.527 -0.001 0.000 0.341 160 F C -0.462 175.368 175.800 0.050 0.000 1.130 160 F CA -0.718 57.321 58.000 0.064 0.000 0.962 160 F CB 0.896 39.945 39.000 0.082 0.000 1.171 160 F HN 0.241 nan 8.300 nan 0.000 0.436 161 Y N 2.856 123.305 120.300 0.249 0.000 2.313 161 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 161 Y C -0.069 175.956 175.900 0.208 0.000 1.071 161 Y CA -0.440 57.803 58.100 0.238 0.000 1.169 161 Y CB 0.618 39.155 38.460 0.127 0.000 1.192 161 Y HN 0.388 nan 8.280 nan 0.000 0.487 162 F N 3.808 123.828 119.950 0.116 0.000 2.370 162 F HA 0.421 4.948 4.527 -0.000 0.000 0.319 162 F C -1.677 174.121 175.800 -0.005 0.000 1.129 162 F CA -2.759 55.260 58.000 0.032 0.000 1.109 162 F CB 0.021 39.011 39.000 -0.017 0.000 1.262 162 F HN 0.363 nan 8.300 nan 0.000 0.534 163 P HA 0.025 nan 4.420 nan 0.000 0.266 163 P C -0.376 176.833 177.300 -0.150 0.000 1.193 163 P CA 0.270 63.240 63.100 -0.216 0.000 0.770 163 P CB 0.456 31.890 31.700 -0.442 0.000 0.836 164 K N 1.245 121.611 120.400 -0.056 0.000 2.358 164 K HA 0.141 4.460 4.320 -0.000 0.000 0.197 164 K C -0.165 176.667 176.600 0.386 0.000 1.025 164 K CA 0.053 56.485 56.287 0.242 0.000 1.104 164 K CB 0.080 32.745 32.500 0.276 0.000 0.855 164 K HN 0.560 nan 8.250 nan 0.000 0.531 165 Y N -3.885 116.420 120.300 0.008 0.000 2.638 165 Y HA 0.560 5.110 4.550 -0.000 0.000 0.335 165 Y C 0.413 176.231 175.900 -0.136 0.000 1.155 165 Y CA -1.031 57.104 58.100 0.059 0.000 1.046 165 Y CB 1.071 39.581 38.460 0.084 0.000 1.303 165 Y HN -0.003 nan 8.280 nan 0.000 0.460 166 G N 0.335 109.234 108.800 0.165 0.000 2.134 166 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.209 166 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.209 166 G C -0.498 174.390 174.900 -0.021 0.000 0.993 166 G CA -0.369 44.756 45.100 0.041 0.000 0.669 166 G HN 0.630 nan 8.290 nan 0.000 0.519 167 F N 0.205 120.214 119.950 0.098 0.000 2.490 167 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 167 F C 1.487 177.335 175.800 0.081 0.000 1.178 167 F CA -0.081 57.975 58.000 0.093 0.000 1.301 167 F CB 0.590 39.639 39.000 0.082 0.000 1.175 167 F HN 0.118 nan 8.300 nan 0.000 0.593 168 c N 2.163 120.947 118.600 0.307 0.000 2.303 168 c HA 0.189 4.759 4.570 -0.000 0.000 0.326 168 c C 1.503 175.627 174.090 0.056 0.000 1.285 168 c CA -0.625 55.822 56.329 0.196 0.000 1.675 168 c CB 0.628 43.300 42.510 0.270 0.000 2.289 168 c HN 0.990 nan 8.230 nan 0.000 0.512 169 E N 1.453 121.635 120.200 -0.030 0.000 2.250 169 E HA 0.294 4.644 4.350 -0.000 0.000 0.192 169 E C 0.640 177.032 176.600 -0.346 0.000 0.986 169 E CA 0.712 57.000 56.400 -0.187 0.000 0.849 169 E CB 0.365 30.006 29.700 -0.099 0.000 0.797 169 E HN 0.871 nan 8.360 nan 0.000 0.482 170 A N -0.389 122.351 122.820 -0.133 0.000 2.511 170 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 170 A C -1.658 176.055 177.584 0.214 0.000 1.098 170 A CA -0.264 51.779 52.037 0.009 0.000 0.643 170 A CB 1.101 20.090 19.000 -0.018 0.000 1.302 170 A HN 0.137 nan 8.150 nan 0.000 0.446 171 A N 0.311 123.283 122.820 0.254 0.000 2.515 171 A HA 0.729 5.048 4.320 -0.000 0.000 0.298 171 A C -0.929 176.708 177.584 0.090 0.000 1.059 171 A CA 0.040 52.168 52.037 0.152 0.000 0.698 171 A CB 0.967 20.056 19.000 0.149 0.000 1.289 171 A HN 1.388 nan 8.150 nan 0.000 0.404 172 D N 0.240 120.686 120.400 0.078 0.000 2.383 172 D HA 0.236 4.875 4.640 -0.000 0.000 0.248 172 D C 1.241 177.532 176.300 -0.016 0.000 1.170 172 D CA 0.050 54.093 54.000 0.071 0.000 0.977 172 D CB 0.388 41.287 40.800 0.165 0.000 1.120 172 D HN 0.646 nan 8.370 nan 0.000 0.481 173 Q N -0.543 119.190 119.800 -0.113 0.000 2.368 173 Q HA -0.177 4.163 4.340 -0.000 0.000 0.210 173 Q C 0.913 176.651 176.000 -0.437 0.000 0.982 173 Q CA 1.225 56.854 55.803 -0.290 0.000 0.884 173 Q CB -0.506 27.988 28.738 -0.407 0.000 0.933 173 Q HN 0.572 nan 8.270 nan 0.000 0.460 174 F N 0.221 120.007 119.950 -0.274 0.000 2.789 174 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 174 F C 0.870 176.101 175.800 -0.947 0.000 1.132 174 F CA 0.289 57.986 58.000 -0.505 0.000 1.404 174 F CB 0.422 39.101 39.000 -0.535 0.000 1.114 174 F HN 0.186 nan 8.300 nan 0.000 0.584 175 H N -0.150 118.653 119.070 -0.446 0.000 2.551 175 H HA 0.414 4.969 4.556 -0.000 0.000 0.238 175 H C -0.877 174.064 175.328 -0.645 0.000 1.345 175 H CA -0.019 55.320 56.048 -1.182 0.000 1.105 175 H CB 0.336 29.292 29.762 -1.343 0.000 1.805 175 H HN -0.173 nan 8.280 nan 0.000 0.553 176 V N 2.557 122.352 119.914 -0.198 0.000 2.407 176 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 176 V C -0.196 176.009 176.094 0.185 0.000 1.018 176 V CA -0.802 61.517 62.300 0.031 0.000 0.842 176 V CB 2.455 34.254 31.823 -0.040 0.000 0.996 176 V HN 0.203 nan 8.190 nan 0.000 0.426 177 L N 4.557 125.955 121.223 0.291 0.000 2.255 177 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 177 L C -0.297 176.626 176.870 0.089 0.000 1.046 177 L CA 0.112 55.085 54.840 0.222 0.000 0.816 177 L CB 1.084 43.256 42.059 0.189 0.000 1.197 177 L HN 0.717 nan 8.230 nan 0.000 0.427 178 D N 3.617 124.054 120.400 0.060 0.000 2.396 178 D HA 0.184 4.824 4.640 -0.000 0.000 0.225 178 D C -0.108 176.206 176.300 0.023 0.000 1.121 178 D CA 0.109 54.126 54.000 0.029 0.000 0.853 178 D CB 0.764 41.574 40.800 0.018 0.000 1.043 178 D HN 0.635 nan 8.370 nan 0.000 0.500 179 E N 2.893 123.105 120.200 0.020 0.000 2.499 179 E HA 0.100 4.450 4.350 -0.000 0.000 0.207 179 E C 0.694 177.307 176.600 0.021 0.000 1.034 179 E CA -0.068 56.342 56.400 0.016 0.000 1.098 179 E CB 1.038 30.745 29.700 0.012 0.000 1.148 179 E HN 0.361 nan 8.360 nan 0.000 0.447 180 V N 0.443 120.370 119.914 0.022 0.000 2.599 180 V HA 0.022 4.142 4.120 -0.000 0.000 0.237 180 V C 1.438 177.544 176.094 0.020 0.000 1.081 180 V CA 1.041 63.356 62.300 0.026 0.000 1.107 180 V CB -0.180 31.659 31.823 0.027 0.000 0.808 180 V HN 0.295 nan 8.190 nan 0.000 0.486 181 R N 1.613 122.123 120.500 0.015 0.000 2.446 181 R HA 0.573 4.913 4.340 -0.000 0.000 0.314 181 R C 0.355 176.661 176.300 0.010 0.000 1.003 181 R CA 0.621 56.728 56.100 0.012 0.000 1.018 181 R CB -1.323 nan 30.300 nan 0.000 0.945 181 R HN 0.628 nan 8.270 nan 0.000 0.419 182 R N 0.000 120.506 120.500 0.009 0.000 2.786 182 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 182 R CA 0.000 56.104 56.100 0.006 0.000 0.921 182 R CB 0.000 nan 30.300 nan 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535