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 3lim_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 D N -1.576 118.817 120.400 -0.012 0.000 2.672 3 D HA 0.252 4.893 4.640 0.001 0.000 0.321 3 D C -0.080 176.205 176.300 -0.024 0.000 1.496 3 D CA 0.894 54.881 54.000 -0.022 0.000 0.901 3 D CB -0.923 39.861 40.800 -0.026 0.000 1.441 3 D HN 1.423 nan 8.370 nan 0.000 0.423 4 V N -1.536 118.370 119.914 -0.013 0.000 2.769 4 V HA 0.947 5.067 4.120 0.001 0.000 0.312 4 V C 0.575 176.669 176.094 0.001 0.000 1.058 4 V CA -0.898 61.393 62.300 -0.014 0.000 0.952 4 V CB 1.452 33.268 31.823 -0.012 0.000 1.019 4 V HN 0.279 nan 8.190 nan 0.000 0.445 5 A N 2.368 125.183 122.820 -0.008 0.000 2.565 5 A HA 0.518 4.839 4.320 0.001 0.000 0.237 5 A C 1.553 179.169 177.584 0.053 0.000 1.053 5 A CA 0.827 52.873 52.037 0.015 0.000 0.755 5 A CB -0.707 18.269 19.000 -0.040 0.000 0.980 5 A HN 2.842 nan 8.150 nan 0.000 0.506 6 G N 0.513 109.384 108.800 0.118 0.000 2.213 6 G HA2 0.190 4.151 3.960 0.001 0.000 0.226 6 G HA3 0.190 4.151 3.960 0.001 0.000 0.226 6 G C 0.555 175.522 174.900 0.111 0.000 0.992 6 G CA 0.414 45.597 45.100 0.138 0.000 0.632 6 G HN 2.175 nan 8.290 nan 0.000 0.511 7 A N -0.209 122.658 122.820 0.079 0.000 2.286 7 A HA 0.791 5.112 4.320 0.001 0.000 0.286 7 A C 0.122 177.740 177.584 0.056 0.000 1.097 7 A CA 0.136 52.207 52.037 0.057 0.000 0.821 7 A CB 1.447 20.465 19.000 0.030 0.000 1.076 7 A HN 1.136 nan 8.150 nan 0.000 0.490 8 V N 2.800 122.738 119.914 0.040 0.000 2.384 8 V HA 0.488 4.608 4.120 0.001 0.000 0.287 8 V C 0.041 176.130 176.094 -0.007 0.000 1.020 8 V CA -0.172 62.137 62.300 0.015 0.000 0.850 8 V CB 0.699 32.533 31.823 0.019 0.000 0.987 8 V HN 0.799 nan 8.190 nan 0.000 0.436 9 I N -0.222 120.332 120.570 -0.026 0.000 3.067 9 I HA 0.713 4.884 4.170 0.001 0.000 0.312 9 I C -0.586 175.500 176.117 -0.052 0.000 1.073 9 I CA -1.064 60.217 61.300 -0.031 0.000 1.016 9 I CB 2.003 39.989 38.000 -0.023 0.000 1.227 9 I HN 0.296 nan 8.210 nan 0.000 0.456 10 D N 2.897 123.270 120.400 -0.046 0.000 2.493 10 D HA 0.085 4.725 4.640 0.001 0.000 0.240 10 D C 1.276 177.538 176.300 -0.064 0.000 1.142 10 D CA 0.632 54.597 54.000 -0.058 0.000 0.872 10 D CB 1.579 42.354 40.800 -0.042 0.000 1.173 10 D HN 0.857 nan 8.370 nan 0.000 0.467 11 G N 2.243 110.987 108.800 -0.094 0.000 2.450 11 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 11 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 11 G C 1.413 176.300 174.900 -0.022 0.000 1.130 11 G CA 0.942 45.990 45.100 -0.085 0.000 0.760 11 G HN 0.561 nan 8.290 nan 0.000 0.557 12 A N 0.560 123.365 122.820 -0.025 0.000 2.067 12 A HA 0.260 4.581 4.320 0.001 0.000 0.219 12 A C 2.562 180.152 177.584 0.011 0.000 1.158 12 A CA 1.698 53.733 52.037 -0.002 0.000 0.661 12 A CB -0.559 18.430 19.000 -0.017 0.000 0.801 12 A HN 0.480 nan 8.150 nan 0.000 0.452 13 G N -0.881 107.918 108.800 -0.001 0.000 2.572 13 G HA2 0.197 4.158 3.960 0.001 0.000 0.216 13 G HA3 0.197 4.158 3.960 0.001 0.000 0.216 13 G C 0.567 175.475 174.900 0.014 0.000 1.133 13 G CA 0.169 45.270 45.100 0.002 0.000 0.791 13 G HN 0.432 nan 8.290 nan 0.000 0.538 14 L N 1.695 122.932 121.223 0.023 0.000 2.477 14 L HA 0.582 4.922 4.340 0.001 0.000 0.272 14 L C 0.481 177.406 176.870 0.092 0.000 1.157 14 L CA 0.405 55.265 54.840 0.033 0.000 0.889 14 L CB 0.433 42.490 42.059 -0.003 0.000 1.158 14 L HN 0.093 nan 8.230 nan 0.000 0.473 15 G N 3.307 112.152 108.800 0.075 0.000 2.548 15 G HA2 0.133 4.093 3.960 0.001 0.000 0.301 15 G HA3 0.133 4.093 3.960 0.001 0.000 0.301 15 G C -0.320 174.643 174.900 0.104 0.000 1.349 15 G CA -0.185 44.987 45.100 0.120 0.000 0.792 15 G HN 0.526 nan 8.290 nan 0.000 0.481 16 F N 0.382 120.333 119.950 0.002 0.000 2.095 16 F HA -0.036 4.491 4.527 0.001 0.000 0.298 16 F C 2.158 177.946 175.800 -0.021 0.000 1.104 16 F CA 2.534 60.518 58.000 -0.028 0.000 1.232 16 F CB 0.054 39.022 39.000 -0.053 0.000 0.987 16 F HN 0.477 nan 8.300 nan 0.000 0.475 17 D N -0.083 120.292 120.400 -0.043 0.000 2.123 17 D HA -0.179 4.461 4.640 0.001 0.000 0.196 17 D C 2.270 178.446 176.300 -0.207 0.000 0.992 17 D CA 1.677 55.590 54.000 -0.145 0.000 0.833 17 D CB -0.297 40.502 40.800 -0.002 0.000 0.954 17 D HN 0.204 nan 8.370 nan 0.000 0.455 18 V N 0.364 120.200 119.914 -0.129 0.000 2.287 18 V HA -0.225 3.896 4.120 0.001 0.000 0.248 18 V C 2.660 178.660 176.094 -0.158 0.000 1.053 18 V CA 1.342 63.576 62.300 -0.110 0.000 1.027 18 V CB -0.458 31.331 31.823 -0.057 0.000 0.646 18 V HN 0.301 nan 8.190 nan 0.000 0.447 19 L N -0.441 120.659 121.223 -0.205 0.000 2.109 19 L HA -0.136 4.204 4.340 0.001 0.000 0.207 19 L C 2.559 179.254 176.870 -0.292 0.000 1.086 19 L CA 1.541 56.259 54.840 -0.204 0.000 0.760 19 L CB -0.539 41.429 42.059 -0.152 0.000 0.910 19 L HN 0.308 nan 8.230 nan 0.000 0.437 20 K N 0.176 120.263 120.400 -0.522 0.000 2.057 20 K HA -0.200 4.121 4.320 0.001 0.000 0.207 20 K C 2.175 178.615 176.600 -0.266 0.000 1.049 20 K CA 1.993 57.976 56.287 -0.507 0.000 0.931 20 K CB -0.075 31.925 32.500 -0.832 0.000 0.714 20 K HN 0.401 nan 8.250 nan 0.000 0.440 21 T N -1.595 112.824 114.554 -0.224 0.000 2.746 21 T HA -0.095 4.256 4.350 0.001 0.000 0.267 21 T C 1.975 176.603 174.700 -0.120 0.000 1.039 21 T CA 1.357 63.374 62.100 -0.139 0.000 1.142 21 T CB -0.595 68.208 68.868 -0.107 0.000 0.866 21 T HN 0.005 nan 8.240 nan 0.000 0.444 22 V N 1.535 121.374 119.914 -0.125 0.000 2.287 22 V HA -0.094 4.026 4.120 0.001 0.000 0.248 22 V C 2.646 178.669 176.094 -0.118 0.000 1.053 22 V CA 1.754 63.990 62.300 -0.107 0.000 1.027 22 V CB -0.929 30.836 31.823 -0.097 0.000 0.646 22 V HN 0.391 nan 8.190 nan 0.000 0.447 23 L N 0.208 121.351 121.223 -0.133 0.000 2.046 23 L HA -0.179 4.161 4.340 0.001 0.000 0.208 23 L C 2.399 179.183 176.870 -0.143 0.000 1.077 23 L CA 1.975 56.734 54.840 -0.135 0.000 0.747 23 L CB -0.703 41.283 42.059 -0.121 0.000 0.896 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 E N -0.888 119.236 120.200 -0.126 0.000 2.208 24 E HA -0.119 4.231 4.350 0.001 0.000 0.193 24 E C 2.088 178.631 176.600 -0.095 0.000 0.988 24 E CA 0.756 57.091 56.400 -0.108 0.000 0.828 24 E CB -0.213 29.439 29.700 -0.081 0.000 0.763 24 E HN 0.615 nan 8.360 nan 0.000 0.478 25 A N 0.942 123.707 122.820 -0.092 0.000 2.125 25 A HA -0.104 4.217 4.320 0.001 0.000 0.219 25 A C 2.016 179.551 177.584 -0.082 0.000 1.156 25 A CA 0.745 52.736 52.037 -0.077 0.000 0.671 25 A CB -0.365 18.592 19.000 -0.071 0.000 0.794 25 A HN 0.163 nan 8.150 nan 0.000 0.459 26 L N -1.329 119.832 121.223 -0.103 0.000 2.478 26 L HA 0.165 4.506 4.340 0.001 0.000 0.223 26 L C 1.589 178.402 176.870 -0.095 0.000 1.140 26 L CA 0.380 55.157 54.840 -0.104 0.000 0.842 26 L CB -0.772 41.212 42.059 -0.126 0.000 0.953 26 L HN 0.641 nan 8.230 nan 0.000 0.452 27 G N 0.634 109.377 108.800 -0.095 0.000 2.645 27 G HA2 -0.320 3.640 3.960 0.001 0.000 0.239 27 G HA3 -0.320 3.640 3.960 0.001 0.000 0.239 27 G C -0.200 174.652 174.900 -0.079 0.000 1.331 27 G CA -0.150 44.907 45.100 -0.072 0.000 0.890 27 G HN 0.461 nan 8.290 nan 0.000 0.572 28 N N 0.849 119.529 118.700 -0.034 0.000 2.739 28 N HA 0.391 5.131 4.740 0.001 0.000 0.266 28 N C 0.143 175.667 175.510 0.023 0.000 1.168 28 N CA 0.192 53.244 53.050 0.002 0.000 1.055 28 N CB 0.683 39.185 38.487 0.026 0.000 1.393 28 N HN 0.857 nan 8.380 nan 0.000 0.514 29 V N -1.298 118.626 119.914 0.015 0.000 2.769 29 V HA 0.358 4.478 4.120 0.001 0.000 0.312 29 V C 0.818 177.021 176.094 0.180 0.000 1.061 29 V CA -0.967 61.371 62.300 0.064 0.000 0.931 29 V CB 2.324 34.158 31.823 0.019 0.000 1.010 29 V HN 0.247 nan 8.190 nan 0.000 0.433 30 K N 0.768 121.288 120.400 0.199 0.000 2.097 30 K HA 0.152 4.473 4.320 0.001 0.000 0.205 30 K C 0.289 177.050 176.600 0.268 0.000 1.050 30 K CA 1.030 57.458 56.287 0.235 0.000 0.938 30 K CB 0.061 32.676 32.500 0.191 0.000 0.718 30 K HN 0.531 nan 8.250 nan 0.000 0.442 31 R N 1.454 122.097 120.500 0.238 0.000 2.476 31 R HA 0.270 4.611 4.340 0.001 0.000 0.305 31 R C -0.827 175.577 176.300 0.172 0.000 0.965 31 R CA -0.428 55.813 56.100 0.235 0.000 0.867 31 R CB 1.578 32.006 30.300 0.214 0.000 1.176 31 R HN 0.195 nan 8.270 nan 0.000 0.447 32 K N 1.398 121.900 120.400 0.171 0.000 2.555 32 K HA 0.627 4.948 4.320 0.001 0.000 0.279 32 K C -1.101 175.530 176.600 0.052 0.000 0.986 32 K CA -0.925 55.395 56.287 0.056 0.000 0.880 32 K CB 2.387 34.857 32.500 -0.050 0.000 1.474 32 K HN 0.405 nan 8.250 nan 0.000 0.433 33 I N 0.285 120.840 120.570 -0.025 0.000 2.722 33 I HA 0.612 4.783 4.170 0.001 0.000 0.295 33 I C -1.720 174.325 176.117 -0.119 0.000 1.161 33 I CA -0.741 60.526 61.300 -0.054 0.000 1.032 33 I CB 2.257 40.204 38.000 -0.088 0.000 1.244 33 I HN 0.961 nan 8.210 nan 0.000 0.421 34 A N 7.056 129.822 122.820 -0.090 0.000 2.303 34 A HA 0.773 5.094 4.320 0.001 0.000 0.320 34 A C -1.389 176.153 177.584 -0.070 0.000 1.192 34 A CA -0.450 51.529 52.037 -0.096 0.000 0.821 34 A CB 1.348 20.292 19.000 -0.093 0.000 1.188 34 A HN 0.431 nan 8.150 nan 0.000 0.492 35 V N 1.786 121.675 119.914 -0.041 0.000 2.540 35 V HA 0.778 4.898 4.120 0.001 0.000 0.302 35 V C 0.564 176.681 176.094 0.038 0.000 1.035 35 V CA -0.145 62.157 62.300 0.004 0.000 0.873 35 V CB 1.906 33.756 31.823 0.046 0.000 0.992 35 V HN 1.176 nan 8.190 nan 0.000 0.428 36 G N 4.461 113.261 108.800 0.001 0.000 2.590 36 G HA2 0.782 4.743 3.960 0.001 0.000 0.310 36 G HA3 0.782 4.743 3.960 0.001 0.000 0.310 36 G C -1.194 173.681 174.900 -0.043 0.000 1.347 36 G CA -0.468 44.625 45.100 -0.012 0.000 0.963 36 G HN 0.606 nan 8.290 nan 0.000 0.494 37 I N 1.902 122.457 120.570 -0.024 0.000 2.439 37 I HA 0.228 4.399 4.170 0.001 0.000 0.285 37 I C -1.243 174.839 176.117 -0.059 0.000 1.021 37 I CA -0.806 60.491 61.300 -0.005 0.000 1.091 37 I CB 2.337 40.410 38.000 0.121 0.000 1.242 37 I HN 0.357 nan 8.210 nan 0.000 0.439 38 D N 5.612 125.916 120.400 -0.161 0.000 2.313 38 D HA 0.094 4.734 4.640 0.001 0.000 0.239 38 D C -0.300 175.903 176.300 -0.161 0.000 1.142 38 D CA -0.193 53.691 54.000 -0.193 0.000 0.847 38 D CB 0.854 41.505 40.800 -0.249 0.000 1.082 38 D HN 0.363 nan 8.370 nan 0.000 0.480 39 N N 3.606 122.042 118.700 -0.440 0.000 2.469 39 N HA 0.081 4.821 4.740 0.001 0.000 0.239 39 N C -0.715 174.541 175.510 -0.423 0.000 1.053 39 N CA -0.136 52.474 53.050 -0.734 0.000 0.937 39 N CB 0.547 37.997 38.487 -1.729 0.000 1.163 39 N HN 0.300 nan 8.380 nan 0.000 0.509 40 E N 1.394 121.514 120.200 -0.133 0.000 2.736 40 E HA 0.049 4.399 4.350 0.001 0.000 0.208 40 E C 0.586 177.339 176.600 0.256 0.000 0.996 40 E CA 0.026 56.400 56.400 -0.043 0.000 1.104 40 E CB 0.010 29.711 29.700 0.001 0.000 1.111 40 E HN 0.669 nan 8.360 nan 0.000 0.455 41 S N -0.731 115.125 115.700 0.261 0.000 2.558 41 S HA 0.140 4.611 4.470 0.001 0.000 0.217 41 S C 1.688 176.408 174.600 0.201 0.000 0.975 41 S CA 0.622 58.992 58.200 0.282 0.000 0.912 41 S CB 0.103 63.559 63.200 0.426 0.000 0.776 41 S HN 0.326 nan 8.310 nan 0.000 0.526 42 G N 0.996 109.903 108.800 0.178 0.000 2.205 42 G HA2 -0.229 3.731 3.960 0.001 0.000 0.261 42 G HA3 -0.229 3.731 3.960 0.001 0.000 0.261 42 G C 0.010 174.898 174.900 -0.020 0.000 0.980 42 G CA 0.486 45.480 45.100 -0.177 0.000 0.632 42 G HN 0.550 nan 8.290 nan 0.000 0.533 43 K N 0.804 121.271 120.400 0.112 0.000 2.156 43 K HA 0.640 4.961 4.320 0.001 0.000 0.250 43 K C -0.040 176.622 176.600 0.104 0.000 0.955 43 K CA -0.431 55.947 56.287 0.151 0.000 0.855 43 K CB 1.189 33.855 32.500 0.277 0.000 1.101 43 K HN 0.088 nan 8.250 nan 0.000 0.434 44 T N 1.753 116.380 114.554 0.121 0.000 2.817 44 T HA 0.308 4.658 4.350 0.001 0.000 0.293 44 T C -0.446 174.434 174.700 0.300 0.000 0.964 44 T CA -0.412 61.739 62.100 0.085 0.000 1.085 44 T CB 0.280 69.189 68.868 0.068 0.000 0.921 44 T HN 0.230 nan 8.240 nan 0.000 0.502 45 W N 1.855 123.168 121.300 0.021 0.000 2.496 45 W HA 0.517 5.177 4.660 0.001 0.000 0.327 45 W C 0.061 176.644 176.519 0.106 0.000 1.086 45 W CA -1.065 56.318 57.345 0.063 0.000 1.222 45 W CB 0.378 29.822 29.460 -0.026 0.000 1.304 45 W HN 0.394 nan 8.180 nan 0.000 0.547 46 T N 1.961 116.725 114.554 0.350 0.000 2.840 46 T HA 0.570 4.921 4.350 0.001 0.000 0.287 46 T C -0.001 174.671 174.700 -0.046 0.000 0.991 46 T CA -0.553 61.572 62.100 0.043 0.000 0.964 46 T CB 1.481 70.293 68.868 -0.093 0.000 0.954 46 T HN 0.472 nan 8.240 nan 0.000 0.438 47 A N 4.155 126.797 122.820 -0.296 0.000 2.520 47 A HA 0.418 4.739 4.320 0.001 0.000 0.245 47 A C 1.001 178.362 177.584 -0.371 0.000 1.072 47 A CA 0.068 51.638 52.037 -0.779 0.000 0.761 47 A CB -0.001 18.676 19.000 -0.538 0.000 1.004 47 A HN 0.967 nan 8.150 nan 0.000 0.499 48 M N 1.560 120.922 119.600 -0.397 0.000 2.731 48 M HA 0.164 4.645 4.480 0.001 0.000 0.231 48 M C 0.643 176.853 176.300 -0.149 0.000 1.295 48 M CA 0.674 55.863 55.300 -0.185 0.000 1.283 48 M CB -0.048 32.468 32.600 -0.139 0.000 1.146 48 M HN 0.963 nan 8.290 nan 0.000 0.523 49 N N -0.641 117.959 118.700 -0.167 0.000 3.046 49 N HA 0.206 4.946 4.740 0.001 0.000 0.243 49 N C -1.752 173.703 175.510 -0.091 0.000 1.452 49 N CA -0.519 52.480 53.050 -0.085 0.000 0.882 49 N CB 1.424 39.900 38.487 -0.019 0.000 1.425 49 N HN -0.103 nan 8.380 nan 0.000 0.517 50 T N 0.996 115.536 114.554 -0.024 0.000 2.786 50 T HA 0.261 4.611 4.350 0.001 0.000 0.283 50 T C -1.242 173.437 174.700 -0.035 0.000 0.992 50 T CA -0.291 61.762 62.100 -0.078 0.000 0.954 50 T CB 0.247 69.060 68.868 -0.091 0.000 0.934 50 T HN 0.436 nan 8.240 nan 0.000 0.440 51 Y N 3.871 124.053 120.300 -0.197 0.000 2.404 51 Y HA 0.500 5.051 4.550 0.001 0.000 0.344 51 Y C -1.164 174.573 175.900 -0.271 0.000 0.995 51 Y CA -1.692 56.320 58.100 -0.147 0.000 1.201 51 Y CB 0.002 38.390 38.460 -0.121 0.000 1.151 51 Y HN 0.553 nan 8.280 nan 0.000 0.517 52 F N 7.410 127.008 119.950 -0.586 0.000 2.375 52 F HA 0.297 4.825 4.527 0.001 0.000 0.362 52 F C 1.348 176.572 175.800 -0.960 0.000 1.129 52 F CA -0.399 57.258 58.000 -0.571 0.000 1.154 52 F CB 1.008 39.870 39.000 -0.229 0.000 1.205 52 F HN 0.560 nan 8.300 nan 0.000 0.513 53 R N 1.355 121.348 120.500 -0.846 0.000 2.075 53 R HA 0.019 4.359 4.340 0.001 0.000 0.232 53 R C -0.284 175.801 176.300 -0.358 0.000 1.126 53 R CA 1.191 56.866 56.100 -0.708 0.000 0.963 53 R CB 0.011 29.734 30.300 -0.962 0.000 0.858 53 R HN 0.488 nan 8.270 nan 0.000 0.435 54 S N -1.466 114.108 115.700 -0.210 0.000 2.546 54 S HA 0.682 5.153 4.470 0.001 0.000 0.274 54 S C -0.592 174.032 174.600 0.040 0.000 1.121 54 S CA -0.622 57.526 58.200 -0.087 0.000 0.887 54 S CB 1.812 64.960 63.200 -0.088 0.000 1.094 54 S HN 0.734 nan 8.310 nan 0.000 0.474 55 G N 0.985 109.760 108.800 -0.042 0.000 2.681 55 G HA2 0.114 4.075 3.960 0.001 0.000 0.220 55 G HA3 0.114 4.075 3.960 0.001 0.000 0.220 55 G C -0.337 174.304 174.900 -0.430 0.000 1.353 55 G CA -0.029 45.005 45.100 -0.109 0.000 0.872 55 G HN 1.108 nan 8.290 nan 0.000 0.557 56 T N -1.760 112.390 114.554 -0.672 0.000 2.769 56 T HA 0.741 5.092 4.350 0.001 0.000 0.306 56 T C -0.938 173.240 174.700 -0.869 0.000 1.400 56 T CA 0.900 62.399 62.100 -1.002 0.000 1.007 56 T CB 1.589 70.181 68.868 -0.460 0.000 1.392 56 T HN 2.093 nan 8.240 nan 0.000 0.500 57 S N 0.214 115.524 115.700 -0.651 0.000 2.541 57 S HA 0.484 4.955 4.470 0.001 0.000 0.271 57 S C -0.840 173.681 174.600 -0.131 0.000 1.133 57 S CA -0.417 57.620 58.200 -0.271 0.000 0.876 57 S CB 1.548 64.699 63.200 -0.080 0.000 1.105 57 S HN 0.848 nan 8.310 nan 0.000 0.470 58 D N 2.513 122.852 120.400 -0.102 0.000 2.363 58 D HA 0.150 4.790 4.640 0.001 0.000 0.214 58 D C 0.335 176.637 176.300 0.004 0.000 1.093 58 D CA -0.105 53.871 54.000 -0.041 0.000 0.837 58 D CB -0.092 40.678 40.800 -0.050 0.000 0.948 58 D HN 0.366 nan 8.370 nan 0.000 0.507 59 I N 1.749 122.325 120.570 0.009 0.000 2.416 59 I HA 0.096 4.266 4.170 0.001 0.000 0.288 59 I C 0.567 176.815 176.117 0.219 0.000 1.051 59 I CA -0.951 60.398 61.300 0.082 0.000 1.375 59 I CB 1.169 39.180 38.000 0.018 0.000 1.407 59 I HN -0.197 nan 8.210 nan 0.000 0.516 60 V N 7.358 127.372 119.914 0.167 0.000 2.458 60 V HA -0.102 4.018 4.120 0.001 0.000 0.287 60 V C 0.545 176.779 176.094 0.233 0.000 1.009 60 V CA -0.354 62.050 62.300 0.172 0.000 1.091 60 V CB 0.686 32.576 31.823 0.113 0.000 0.960 60 V HN 0.444 nan 8.190 nan 0.000 0.476 61 L N 10.278 131.631 121.223 0.218 0.000 2.615 61 L HA 0.235 4.575 4.340 0.001 0.000 0.271 61 L C -2.012 174.953 176.870 0.158 0.000 1.183 61 L CA -0.793 54.123 54.840 0.128 0.000 0.933 61 L CB 0.128 42.148 42.059 -0.066 0.000 1.199 61 L HN 0.453 nan 8.230 nan 0.000 0.487 62 P HA -0.039 nan 4.420 nan 0.000 0.258 62 P C -0.084 177.398 177.300 0.302 0.000 1.187 62 P CA 0.473 63.725 63.100 0.253 0.000 0.767 62 P CB 0.455 32.300 31.700 0.242 0.000 0.770 63 H N 3.456 122.618 119.070 0.154 0.000 2.363 63 H HA 0.025 4.581 4.556 0.001 0.000 0.301 63 H C 0.397 175.847 175.328 0.203 0.000 1.074 63 H CA 1.546 57.673 56.048 0.131 0.000 1.354 63 H CB 0.367 30.175 29.762 0.077 0.000 1.397 63 H HN 0.045 nan 8.280 nan 0.000 0.516 64 K N 0.450 120.924 120.400 0.124 0.000 2.502 64 K HA 0.395 4.715 4.320 0.001 0.000 0.254 64 K C -1.871 174.773 176.600 0.074 0.000 0.947 64 K CA -0.678 55.643 56.287 0.056 0.000 0.834 64 K CB 1.529 34.082 32.500 0.088 0.000 1.112 64 K HN 0.000 nan 8.250 nan 0.000 0.427 65 V N 4.149 124.096 119.914 0.054 0.000 2.340 65 V HA 0.594 4.714 4.120 0.001 0.000 0.277 65 V C 0.024 175.974 176.094 -0.239 0.000 1.017 65 V CA -0.973 61.269 62.300 -0.096 0.000 0.820 65 V CB 0.933 32.661 31.823 -0.158 0.000 1.028 65 V HN 0.913 nan 8.190 nan 0.000 0.436 66 A N 2.721 125.432 122.820 -0.181 0.000 2.296 66 A HA 0.545 4.865 4.320 0.001 0.000 0.264 66 A C 0.119 177.549 177.584 -0.257 0.000 1.097 66 A CA -0.286 51.653 52.037 -0.164 0.000 0.811 66 A CB 0.036 18.996 19.000 -0.066 0.000 1.072 66 A HN 1.012 nan 8.150 nan 0.000 0.495 67 H N -0.726 118.193 119.070 -0.250 0.000 3.034 67 H HA 0.342 4.898 4.556 0.001 0.000 0.324 67 H C 1.323 176.546 175.328 -0.176 0.000 1.015 67 H CA 1.637 57.545 56.048 -0.234 0.000 1.429 67 H CB 0.255 29.938 29.762 -0.132 0.000 1.429 67 H HN 1.502 nan 8.280 nan 0.000 0.585 68 G N 3.555 111.878 108.800 -0.796 0.000 2.157 68 G HA2 -0.205 3.755 3.960 0.001 0.000 0.248 68 G HA3 -0.205 3.755 3.960 0.001 0.000 0.248 68 G C -0.171 174.549 174.900 -0.300 0.000 0.979 68 G CA 0.164 44.952 45.100 -0.520 0.000 0.650 68 G HN 0.637 nan 8.290 nan 0.000 0.529 69 K N 0.059 120.270 120.400 -0.315 0.000 2.267 69 K HA 0.862 5.182 4.320 0.001 0.000 0.246 69 K C -0.109 176.333 176.600 -0.263 0.000 0.954 69 K CA 0.023 56.171 56.287 -0.232 0.000 0.824 69 K CB 2.197 34.581 32.500 -0.193 0.000 1.167 69 K HN 0.761 nan 8.250 nan 0.000 0.431 70 A N 1.955 124.671 122.820 -0.173 0.000 2.365 70 A HA 0.674 4.995 4.320 0.001 0.000 0.318 70 A C -0.742 176.791 177.584 -0.086 0.000 1.091 70 A CA -0.835 51.113 52.037 -0.149 0.000 0.763 70 A CB 0.641 19.573 19.000 -0.114 0.000 1.248 70 A HN 0.617 nan 8.150 nan 0.000 0.442 71 L N 0.151 121.341 121.223 -0.056 0.000 2.343 71 L HA 0.894 5.235 4.340 0.001 0.000 0.275 71 L C -1.098 175.804 176.870 0.053 0.000 1.056 71 L CA -0.606 54.246 54.840 0.021 0.000 0.804 71 L CB 0.622 42.712 42.059 0.052 0.000 1.203 71 L HN 0.357 nan 8.230 nan 0.000 0.440 72 L N 3.875 125.152 121.223 0.089 0.000 2.329 72 L HA 0.648 4.989 4.340 0.001 0.000 0.279 72 L C -0.611 176.384 176.870 0.208 0.000 1.014 72 L CA -0.171 54.728 54.840 0.099 0.000 0.814 72 L CB 1.262 43.348 42.059 0.046 0.000 1.257 72 L HN 0.723 nan 8.230 nan 0.000 0.424 73 Y N 2.501 122.806 120.300 0.009 0.000 2.670 73 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 73 Y C -0.944 174.938 175.900 -0.029 0.000 1.185 73 Y CA -1.155 56.956 58.100 0.019 0.000 1.053 73 Y CB 1.924 40.417 38.460 0.054 0.000 1.298 73 Y HN 0.804 nan 8.280 nan 0.000 0.459 74 N N 0.616 118.908 118.700 -0.680 0.000 3.020 74 N HA 0.779 5.520 4.740 0.001 0.000 0.248 74 N C -1.487 173.687 175.510 -0.560 0.000 1.480 74 N CA -0.161 52.610 53.050 -0.466 0.000 0.874 74 N CB 1.666 39.992 38.487 -0.268 0.000 1.433 74 N HN 0.975 nan 8.380 nan 0.000 0.530 75 G N -1.240 107.389 108.800 -0.285 0.000 2.646 75 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 75 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 75 G C -2.158 172.692 174.900 -0.083 0.000 1.445 75 G CA -0.809 44.213 45.100 -0.131 0.000 0.814 75 G HN 0.936 nan 8.290 nan 0.000 0.495 76 Q N -0.810 118.944 119.800 -0.078 0.000 2.511 76 Q HA 0.534 4.875 4.340 0.001 0.000 0.289 76 Q C -0.641 175.342 176.000 -0.028 0.000 1.021 76 Q CA -1.244 54.536 55.803 -0.038 0.000 0.785 76 Q CB 2.081 30.779 28.738 -0.067 0.000 1.472 76 Q HN 0.714 nan 8.270 nan 0.000 0.411 77 K N 1.258 121.673 120.400 0.025 0.000 2.336 77 K HA 0.136 4.456 4.320 0.001 0.000 0.262 77 K C -0.328 176.250 176.600 -0.037 0.000 0.992 77 K CA -0.407 55.894 56.287 0.022 0.000 0.927 77 K CB 0.230 32.780 32.500 0.084 0.000 0.956 77 K HN 0.472 nan 8.250 nan 0.000 0.495 78 N N 1.974 120.640 118.700 -0.058 0.000 2.395 78 N HA -0.023 4.717 4.740 0.001 0.000 0.246 78 N C -0.151 175.327 175.510 -0.053 0.000 1.246 78 N CA 0.089 53.093 53.050 -0.077 0.000 0.879 78 N CB 0.406 38.843 38.487 -0.083 0.000 1.098 78 N HN 0.415 nan 8.380 nan 0.000 0.444 79 R N 0.986 121.453 120.500 -0.055 0.000 2.694 79 R HA 0.372 4.713 4.340 0.001 0.000 0.268 79 R C 1.098 177.378 176.300 -0.034 0.000 1.061 79 R CA -0.104 55.973 56.100 -0.038 0.000 1.133 79 R CB -0.641 29.635 30.300 -0.040 0.000 1.020 79 R HN 0.844 nan 8.270 nan 0.000 0.475 80 G N 2.086 110.874 108.800 -0.020 0.000 2.710 80 G HA2 -0.169 3.792 3.960 0.001 0.000 0.668 80 G HA3 -0.169 3.792 3.960 0.001 0.000 0.668 80 G C -2.548 172.338 174.900 -0.024 0.000 1.320 80 G CA -1.101 43.986 45.100 -0.020 0.000 0.860 80 G HN 0.450 nan 8.290 nan 0.000 0.538 81 P HA 0.404 nan 4.420 nan 0.000 0.238 81 P C -0.328 176.926 177.300 -0.076 0.000 1.729 81 P CA 0.110 63.191 63.100 -0.032 0.000 1.055 81 P CB 0.581 32.270 31.700 -0.018 0.000 1.980 82 V N 1.293 121.134 119.914 -0.121 0.000 2.735 82 V HA 0.687 4.808 4.120 0.001 0.000 0.310 82 V C -0.077 175.775 176.094 -0.404 0.000 1.061 82 V CA -1.029 61.157 62.300 -0.190 0.000 0.913 82 V CB 2.059 33.799 31.823 -0.138 0.000 1.005 82 V HN 0.251 nan 8.190 nan 0.000 0.428 83 A N 4.525 127.035 122.820 -0.517 0.000 3.202 83 A HA 0.635 4.956 4.320 0.001 0.000 0.258 83 A C 0.442 177.600 177.584 -0.709 0.000 1.572 83 A CA 0.295 51.673 52.037 -1.099 0.000 1.241 83 A CB -0.939 17.692 19.000 -0.614 0.000 1.127 83 A HN 1.134 nan 8.150 nan 0.000 0.648 84 T N -3.032 111.248 114.554 -0.456 0.000 2.916 84 T HA 0.774 5.124 4.350 0.001 0.000 0.292 84 T C 0.434 175.185 174.700 0.085 0.000 1.055 84 T CA -0.098 61.940 62.100 -0.103 0.000 1.009 84 T CB 1.826 70.635 68.868 -0.097 0.000 1.118 84 T HN 0.465 nan 8.240 nan 0.000 0.497 85 G N -0.495 108.372 108.800 0.112 0.000 2.940 85 G HA2 0.633 4.593 3.960 0.001 0.000 0.164 85 G HA3 0.633 4.593 3.960 0.001 0.000 0.164 85 G C -1.019 173.957 174.900 0.127 0.000 1.326 85 G CA -0.511 44.682 45.100 0.155 0.000 1.020 85 G HN 1.110 nan 8.290 nan 0.000 0.586 86 V N -0.146 119.879 119.914 0.185 0.000 2.443 86 V HA 0.659 4.780 4.120 0.001 0.000 0.293 86 V C -1.280 175.037 176.094 0.372 0.000 1.021 86 V CA -0.509 61.958 62.300 0.279 0.000 0.848 86 V CB 1.355 33.353 31.823 0.291 0.000 0.998 86 V HN 0.478 nan 8.190 nan 0.000 0.424 87 V N 6.235 126.296 119.914 0.245 0.000 2.668 87 V HA 0.998 5.119 4.120 0.001 0.000 0.304 87 V C 0.343 176.188 176.094 -0.415 0.000 1.071 87 V CA 0.306 62.565 62.300 -0.068 0.000 0.894 87 V CB 1.376 33.067 31.823 -0.219 0.000 1.008 87 V HN 1.177 nan 8.190 nan 0.000 0.425 88 G N 2.504 110.655 108.800 -1.082 0.000 2.608 88 G HA2 0.674 4.635 3.960 0.001 0.000 0.291 88 G HA3 0.674 4.635 3.960 0.001 0.000 0.291 88 G C -2.108 172.164 174.900 -1.045 0.000 1.425 88 G CA -0.538 43.861 45.100 -1.169 0.000 0.787 88 G HN 0.578 nan 8.290 nan 0.000 0.484 89 V N 0.721 120.341 119.914 -0.490 0.000 2.577 89 V HA 0.468 4.589 4.120 0.001 0.000 0.303 89 V C -0.268 175.779 176.094 -0.079 0.000 1.042 89 V CA -0.522 61.677 62.300 -0.169 0.000 0.872 89 V CB 1.485 33.323 31.823 0.026 0.000 0.998 89 V HN 0.639 nan 8.190 nan 0.000 0.423 90 I N 3.891 124.481 120.570 0.035 0.000 2.365 90 I HA 0.717 4.887 4.170 0.001 0.000 0.291 90 I C 0.442 176.578 176.117 0.032 0.000 1.004 90 I CA -0.181 61.137 61.300 0.029 0.000 1.311 90 I CB 1.601 39.662 38.000 0.102 0.000 1.401 90 I HN 0.708 nan 8.210 nan 0.000 0.491 91 A N 6.522 129.314 122.820 -0.047 0.000 2.330 91 A HA 0.719 5.039 4.320 0.001 0.000 0.313 91 A C -1.502 175.996 177.584 -0.144 0.000 1.124 91 A CA -0.331 51.674 52.037 -0.053 0.000 0.774 91 A CB 0.618 19.567 19.000 -0.084 0.000 1.198 91 A HN 0.579 nan 8.150 nan 0.000 0.465 92 Y N 1.275 121.482 120.300 -0.156 0.000 2.393 92 Y HA 0.488 5.038 4.550 0.001 0.000 0.341 92 Y C 0.935 176.732 175.900 -0.172 0.000 0.988 92 Y CA -0.235 57.769 58.100 -0.160 0.000 1.078 92 Y CB 2.288 40.607 38.460 -0.235 0.000 1.203 92 Y HN 0.767 nan 8.280 nan 0.000 0.453 93 S N 3.883 119.594 115.700 0.019 0.000 2.562 93 S HA 0.669 5.139 4.470 0.001 0.000 0.275 93 S C -0.445 174.191 174.600 0.060 0.000 1.281 93 S CA -0.805 57.399 58.200 0.006 0.000 1.045 93 S CB 0.682 63.883 63.200 0.001 0.000 0.962 93 S HN 0.636 nan 8.310 nan 0.000 0.503 94 M N 2.350 121.967 119.600 0.029 0.000 2.537 94 M HA 0.295 4.776 4.480 0.001 0.000 0.324 94 M C 1.307 177.675 176.300 0.113 0.000 1.187 94 M CA -0.750 54.623 55.300 0.122 0.000 0.993 94 M CB 2.065 34.707 32.600 0.071 0.000 1.666 94 M HN 0.940 nan 8.290 nan 0.000 0.461 95 S N -0.607 115.185 115.700 0.153 0.000 2.537 95 S HA -0.140 4.330 4.470 0.001 0.000 0.240 95 S C 0.894 175.541 174.600 0.077 0.000 0.981 95 S CA 1.319 59.580 58.200 0.103 0.000 0.948 95 S CB -0.614 62.646 63.200 0.100 0.000 0.759 95 S HN 0.820 nan 8.310 nan 0.000 0.531 96 D N 0.356 120.802 120.400 0.077 0.000 2.340 96 D HA 0.207 4.847 4.640 0.001 0.000 0.220 96 D C 1.413 177.737 176.300 0.041 0.000 1.039 96 D CA 0.642 54.678 54.000 0.061 0.000 0.866 96 D CB -0.568 40.276 40.800 0.073 0.000 0.913 96 D HN 0.558 nan 8.370 nan 0.000 0.523 97 G N -0.135 108.683 108.800 0.029 0.000 2.176 97 G HA2 -0.249 3.711 3.960 0.001 0.000 0.232 97 G HA3 -0.249 3.711 3.960 0.001 0.000 0.232 97 G C 0.218 175.109 174.900 -0.015 0.000 0.986 97 G CA -0.029 45.080 45.100 0.015 0.000 0.643 97 G HN 0.418 nan 8.290 nan 0.000 0.522 98 N N -0.066 118.601 118.700 -0.054 0.000 2.604 98 N HA 0.674 5.415 4.740 0.001 0.000 0.297 98 N C -0.548 174.898 175.510 -0.108 0.000 1.266 98 N CA 0.147 53.122 53.050 -0.126 0.000 0.961 98 N CB 0.994 39.293 38.487 -0.314 0.000 1.166 98 N HN 0.080 nan 8.380 nan 0.000 0.601 99 T N 0.958 115.445 114.554 -0.113 0.000 2.824 99 T HA 0.378 4.729 4.350 0.001 0.000 0.282 99 T C -0.551 174.096 174.700 -0.089 0.000 0.993 99 T CA -0.472 61.584 62.100 -0.073 0.000 0.967 99 T CB 1.274 70.134 68.868 -0.012 0.000 0.960 99 T HN 0.216 nan 8.240 nan 0.000 0.441 100 L N 3.830 124.951 121.223 -0.169 0.000 2.264 100 L HA 0.779 5.119 4.340 0.001 0.000 0.289 100 L C -0.281 176.548 176.870 -0.068 0.000 1.044 100 L CA -0.192 54.523 54.840 -0.209 0.000 0.807 100 L CB 0.267 41.980 42.059 -0.576 0.000 1.192 100 L HN 0.758 nan 8.230 nan 0.000 0.425 101 A N 5.065 127.915 122.820 0.051 0.000 2.331 101 A HA 0.803 5.123 4.320 0.001 0.000 0.320 101 A C -1.290 176.379 177.584 0.142 0.000 1.138 101 A CA -0.551 51.559 52.037 0.122 0.000 0.790 101 A CB 1.519 20.672 19.000 0.255 0.000 1.206 101 A HN 0.487 nan 8.150 nan 0.000 0.470 102 V N 3.442 123.451 119.914 0.157 0.000 2.483 102 V HA 0.386 4.506 4.120 0.001 0.000 0.297 102 V C -0.610 175.630 176.094 0.243 0.000 1.027 102 V CA -0.449 61.992 62.300 0.235 0.000 0.855 102 V CB 1.320 33.293 31.823 0.250 0.000 0.995 102 V HN 0.874 nan 8.190 nan 0.000 0.424 103 L N 6.955 128.341 121.223 0.272 0.000 2.312 103 L HA 0.806 5.147 4.340 0.001 0.000 0.281 103 L C -0.780 176.307 176.870 0.362 0.000 1.070 103 L CA 0.196 55.155 54.840 0.198 0.000 0.805 103 L CB 1.017 43.195 42.059 0.200 0.000 1.174 103 L HN 0.584 nan 8.230 nan 0.000 0.434 104 F N 1.969 122.093 119.950 0.290 0.000 2.565 104 F HA 0.801 5.329 4.527 0.001 0.000 0.313 104 F C -0.472 175.505 175.800 0.295 0.000 1.091 104 F CA -0.941 57.249 58.000 0.316 0.000 0.915 104 F CB 1.642 40.790 39.000 0.246 0.000 1.208 104 F HN 0.458 nan 8.300 nan 0.000 0.453 105 S N 2.395 118.405 115.700 0.517 0.000 2.736 105 S HA 0.691 5.162 4.470 0.001 0.000 0.285 105 S C -1.830 173.023 174.600 0.422 0.000 1.163 105 S CA -0.483 57.960 58.200 0.405 0.000 1.025 105 S CB 1.264 64.722 63.200 0.431 0.000 1.030 105 S HN 0.676 nan 8.310 nan 0.000 0.486 106 V N 7.593 127.716 119.914 0.349 0.000 2.305 106 V HA 0.469 4.589 4.120 0.001 0.000 0.275 106 V C -2.261 173.940 176.094 0.178 0.000 1.020 106 V CA -1.672 60.809 62.300 0.301 0.000 0.811 106 V CB 1.067 33.071 31.823 0.301 0.000 1.031 106 V HN 0.669 nan 8.190 nan 0.000 0.439 107 P HA 0.201 nan 4.420 nan 0.000 0.276 107 P C 0.178 177.390 177.300 -0.147 0.000 1.261 107 P CA -0.184 62.908 63.100 -0.015 0.000 0.800 107 P CB 1.439 33.170 31.700 0.053 0.000 1.066 108 Y N -0.230 120.006 120.300 -0.107 0.000 2.231 108 Y HA 0.014 4.565 4.550 0.001 0.000 0.294 108 Y C 0.887 176.706 175.900 -0.135 0.000 1.120 108 Y CA 1.094 59.139 58.100 -0.092 0.000 1.141 108 Y CB 0.180 38.644 38.460 0.006 0.000 1.022 108 Y HN 0.210 nan 8.280 nan 0.000 0.523 109 D N -0.304 120.180 120.400 0.140 0.000 2.456 109 D HA 0.034 4.674 4.640 0.001 0.000 0.219 109 D C -0.346 176.002 176.300 0.080 0.000 1.126 109 D CA -0.179 53.906 54.000 0.142 0.000 0.890 109 D CB 0.071 41.051 40.800 0.300 0.000 1.025 109 D HN 0.243 nan 8.370 nan 0.000 0.511 110 Y N 2.001 122.375 120.300 0.123 0.000 2.578 110 Y HA -0.003 4.547 4.550 0.001 0.000 0.297 110 Y C 1.842 177.759 175.900 0.027 0.000 1.176 110 Y CA 0.102 58.257 58.100 0.092 0.000 1.315 110 Y CB -0.119 38.359 38.460 0.030 0.000 1.031 110 Y HN 0.374 nan 8.280 nan 0.000 0.524 111 N N -1.218 117.554 118.700 0.120 0.000 2.188 111 N HA -0.182 4.559 4.740 0.001 0.000 0.184 111 N C 1.188 176.560 175.510 -0.231 0.000 1.018 111 N CA 1.492 54.502 53.050 -0.067 0.000 0.858 111 N CB -0.474 37.957 38.487 -0.094 0.000 0.989 111 N HN 0.441 nan 8.380 nan 0.000 0.426 112 W N -0.939 120.240 121.300 -0.201 0.000 2.735 112 W HA 0.219 4.879 4.660 0.000 0.000 0.264 112 W C 0.040 176.372 176.519 -0.312 0.000 1.233 112 W CA -0.105 56.987 57.345 -0.422 0.000 1.408 112 W CB 0.131 29.034 29.460 -0.929 0.000 1.038 112 W HN -0.121 nan 8.180 nan 0.000 0.603 113 Y N -0.526 120.005 120.300 0.386 0.000 2.630 113 Y HA 0.651 5.201 4.550 0.001 0.000 0.337 113 Y C 0.392 176.520 175.900 0.380 0.000 1.051 113 Y CA -2.174 56.151 58.100 0.375 0.000 1.121 113 Y CB 1.139 39.785 38.460 0.310 0.000 1.299 113 Y HN -0.488 nan 8.280 nan 0.000 0.498 114 S N -0.024 116.046 115.700 0.616 0.000 2.667 114 S HA 0.389 4.860 4.470 0.001 0.000 0.292 114 S C -1.187 173.582 174.600 0.282 0.000 1.126 114 S CA -1.116 57.301 58.200 0.360 0.000 0.881 114 S CB 1.181 64.364 63.200 -0.027 0.000 1.132 114 S HN 0.514 nan 8.310 nan 0.000 0.492 115 N N 0.650 119.458 118.700 0.179 0.000 2.492 115 N HA 0.305 5.045 4.740 0.001 0.000 0.262 115 N C -1.362 174.069 175.510 -0.132 0.000 1.202 115 N CA 0.444 53.595 53.050 0.169 0.000 0.926 115 N CB 0.069 38.656 38.487 0.167 0.000 1.078 115 N HN 0.497 nan 8.380 nan 0.000 0.454 116 W N 1.613 123.106 121.300 0.322 0.000 3.031 116 W HA 0.604 5.264 4.660 0.001 0.000 0.337 116 W C -0.502 176.266 176.519 0.415 0.000 1.187 116 W CA -0.772 56.729 57.345 0.259 0.000 1.166 116 W CB 1.046 30.585 29.460 0.132 0.000 1.437 116 W HN 0.386 nan 8.180 nan 0.000 0.551 117 W N 1.545 123.103 121.300 0.429 0.000 3.042 117 W HA 0.718 5.378 4.660 0.001 0.000 0.342 117 W C -1.774 174.944 176.519 0.331 0.000 1.240 117 W CA -1.000 56.561 57.345 0.361 0.000 1.166 117 W CB 1.589 31.242 29.460 0.321 0.000 1.469 117 W HN 0.409 nan 8.180 nan 0.000 0.579 118 N N -0.017 118.964 118.700 0.468 0.000 2.745 118 N HA 0.567 5.308 4.740 0.001 0.000 0.256 118 N C -2.284 173.462 175.510 0.393 0.000 1.268 118 N CA -0.405 52.771 53.050 0.209 0.000 0.887 118 N CB 2.540 41.039 38.487 0.020 0.000 1.575 118 N HN 0.345 nan 8.380 nan 0.000 0.496 119 V N 2.365 122.473 119.914 0.322 0.000 2.686 119 V HA 0.714 4.834 4.120 0.001 0.000 0.306 119 V C -0.559 175.627 176.094 0.154 0.000 1.065 119 V CA -0.711 61.763 62.300 0.289 0.000 0.894 119 V CB 1.875 33.931 31.823 0.387 0.000 1.004 119 V HN 0.563 nan 8.190 nan 0.000 0.424 120 R N 2.342 122.893 120.500 0.084 0.000 2.707 120 R HA 0.687 5.027 4.340 0.001 0.000 0.272 120 R C -1.597 174.662 176.300 -0.067 0.000 1.011 120 R CA -0.727 55.353 56.100 -0.033 0.000 0.893 120 R CB 2.395 32.592 30.300 -0.171 0.000 1.233 120 R HN 0.449 nan 8.270 nan 0.000 0.464 121 V N 2.830 122.671 119.914 -0.120 0.000 2.435 121 V HA 0.435 4.556 4.120 0.001 0.000 0.290 121 V C -0.835 175.096 176.094 -0.270 0.000 1.030 121 V CA -0.622 61.577 62.300 -0.169 0.000 0.881 121 V CB 1.129 32.825 31.823 -0.212 0.000 0.983 121 V HN 0.517 nan 8.190 nan 0.000 0.445 122 Y N 2.782 122.988 120.300 -0.157 0.000 2.387 122 Y HA 0.414 4.964 4.550 0.001 0.000 0.336 122 Y C 0.507 176.302 175.900 -0.175 0.000 1.067 122 Y CA -0.638 57.401 58.100 -0.102 0.000 1.114 122 Y CB 1.489 39.910 38.460 -0.066 0.000 1.208 122 Y HN 0.490 nan 8.280 nan 0.000 0.458 123 K N 2.461 122.910 120.400 0.081 0.000 2.379 123 K HA 0.430 4.751 4.320 0.001 0.000 0.284 123 K C 0.436 177.062 176.600 0.043 0.000 1.044 123 K CA 0.862 57.176 56.287 0.046 0.000 0.974 123 K CB -0.090 32.503 32.500 0.155 0.000 0.962 123 K HN 0.962 nan 8.250 nan 0.000 0.474 124 G N 2.695 111.498 108.800 0.004 0.000 2.698 124 G HA2 -0.241 3.719 3.960 0.001 0.000 0.225 124 G HA3 -0.241 3.719 3.960 0.001 0.000 0.225 124 G C -1.148 173.744 174.900 -0.014 0.000 1.345 124 G CA -0.676 44.426 45.100 0.004 0.000 0.871 124 G HN 0.636 nan 8.290 nan 0.000 0.540 125 Q N 0.539 120.329 119.800 -0.018 0.000 2.421 125 Q HA 0.424 4.764 4.340 0.001 0.000 0.242 125 Q C -0.251 175.717 176.000 -0.054 0.000 1.024 125 Q CA -0.072 55.712 55.803 -0.032 0.000 0.891 125 Q CB 0.974 29.699 28.738 -0.023 0.000 1.222 125 Q HN 0.399 nan 8.270 nan 0.000 0.483 126 K N 3.213 123.563 120.400 -0.084 0.000 2.394 126 K HA 0.388 4.709 4.320 0.001 0.000 0.260 126 K C -0.438 176.068 176.600 -0.156 0.000 0.967 126 K CA -0.646 55.555 56.287 -0.143 0.000 0.855 126 K CB 2.015 34.366 32.500 -0.248 0.000 1.101 126 K HN 0.314 nan 8.250 nan 0.000 0.433 127 R N 1.014 121.434 120.500 -0.132 0.000 2.643 127 R HA 0.185 4.526 4.340 0.001 0.000 0.270 127 R C 0.185 176.395 176.300 -0.150 0.000 1.061 127 R CA -0.321 55.707 56.100 -0.119 0.000 1.107 127 R CB 0.578 30.825 30.300 -0.087 0.000 0.999 127 R HN 0.622 nan 8.270 nan 0.000 0.460 128 A N 2.500 125.252 122.820 -0.113 0.000 2.477 128 A HA 0.184 4.504 4.320 0.001 0.000 0.246 128 A C -0.268 177.220 177.584 -0.159 0.000 1.078 128 A CA -0.086 51.889 52.037 -0.103 0.000 0.770 128 A CB 0.074 19.064 19.000 -0.018 0.000 1.011 128 A HN 0.817 nan 8.150 nan 0.000 0.494 129 D N 0.157 120.364 120.400 -0.321 0.000 2.768 129 D HA 0.230 4.870 4.640 0.001 0.000 0.327 129 D C 0.539 176.279 176.300 -0.933 0.000 1.302 129 D CA -0.460 53.100 54.000 -0.732 0.000 0.897 129 D CB 0.157 40.701 40.800 -0.426 0.000 1.420 129 D HN 0.245 nan 8.370 nan 0.000 0.494 130 Q N 0.178 119.351 119.800 -1.045 0.000 2.096 130 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 130 Q C 2.038 178.002 176.000 -0.061 0.000 0.982 130 Q CA 2.465 58.014 55.803 -0.422 0.000 0.850 130 Q CB -0.098 28.541 28.738 -0.165 0.000 0.901 130 Q HN 0.526 nan 8.270 nan 0.000 0.422 131 R N -0.620 119.808 120.500 -0.120 0.000 2.073 131 R HA -0.145 4.195 4.340 0.001 0.000 0.234 131 R C 2.360 178.652 176.300 -0.013 0.000 1.134 131 R CA 1.744 57.820 56.100 -0.041 0.000 0.952 131 R CB -0.361 29.895 30.300 -0.074 0.000 0.850 131 R HN 0.503 nan 8.270 nan 0.000 0.433 132 M N -0.194 119.356 119.600 -0.082 0.000 2.117 132 M HA -0.221 4.260 4.480 0.001 0.000 0.262 132 M C 1.966 178.309 176.300 0.071 0.000 1.065 132 M CA 1.714 56.980 55.300 -0.056 0.000 1.114 132 M CB -0.300 32.190 32.600 -0.183 0.000 1.361 132 M HN 0.295 nan 8.290 nan 0.000 0.408 133 Y N 1.308 121.602 120.300 -0.010 0.000 2.128 133 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 133 Y C 1.834 177.786 175.900 0.087 0.000 1.154 133 Y CA 2.395 60.522 58.100 0.046 0.000 1.149 133 Y CB -0.620 37.904 38.460 0.108 0.000 0.976 133 Y HN 0.369 nan 8.280 nan 0.000 0.505 134 E N 0.118 120.246 120.200 -0.119 0.000 2.058 134 E HA -0.238 4.112 4.350 0.001 0.000 0.194 134 E C 2.083 178.689 176.600 0.009 0.000 0.997 134 E CA 1.662 58.023 56.400 -0.064 0.000 0.801 134 E CB -0.187 29.587 29.700 0.124 0.000 0.746 134 E HN 0.663 nan 8.360 nan 0.000 0.450 135 E N 0.584 120.858 120.200 0.123 0.000 2.058 135 E HA -0.192 4.158 4.350 0.001 0.000 0.194 135 E C 2.192 178.830 176.600 0.063 0.000 0.997 135 E CA 0.984 57.517 56.400 0.220 0.000 0.801 135 E CB -0.097 29.738 29.700 0.225 0.000 0.746 135 E HN 0.246 nan 8.360 nan 0.000 0.450 136 L N -0.508 120.721 121.223 0.010 0.000 2.156 136 L HA -0.130 4.211 4.340 0.001 0.000 0.208 136 L C 2.384 179.146 176.870 -0.179 0.000 1.095 136 L CA 0.795 55.614 54.840 -0.036 0.000 0.770 136 L CB -0.239 41.852 42.059 0.053 0.000 0.914 136 L HN 0.170 nan 8.230 nan 0.000 0.439 137 Y N -0.992 119.020 120.300 -0.481 0.000 2.301 137 Y HA -0.147 4.403 4.550 0.001 0.000 0.295 137 Y C 2.115 177.511 175.900 -0.841 0.000 1.119 137 Y CA 1.321 58.978 58.100 -0.739 0.000 1.162 137 Y CB 0.049 37.833 38.460 -1.127 0.000 1.046 137 Y HN -0.016 nan 8.280 nan 0.000 0.538 138 Y N -2.005 117.988 120.300 -0.511 0.000 2.441 138 Y HA 0.052 4.603 4.550 0.001 0.000 0.288 138 Y C 1.902 177.439 175.900 -0.604 0.000 1.118 138 Y CA 1.563 59.271 58.100 -0.654 0.000 1.215 138 Y CB -0.239 37.757 38.460 -0.772 0.000 1.118 138 Y HN 0.155 nan 8.280 nan 0.000 0.547 139 H N -1.857 117.170 119.070 -0.072 0.000 2.750 139 H HA 0.257 4.813 4.556 0.001 0.000 0.263 139 H C 0.912 176.161 175.328 -0.131 0.000 0.964 139 H CA 0.080 56.078 56.048 -0.082 0.000 1.205 139 H CB 0.612 30.351 29.762 -0.039 0.000 1.454 139 H HN -0.188 nan 8.280 nan 0.000 0.503 140 R N 0.808 121.254 120.500 -0.090 0.000 2.696 140 R HA 0.218 4.558 4.340 0.001 0.000 0.355 140 R C -0.219 175.931 176.300 -0.250 0.000 1.138 140 R CA -0.246 55.775 56.100 -0.132 0.000 1.059 140 R CB -0.157 30.086 30.300 -0.096 0.000 1.380 140 R HN 0.092 nan 8.270 nan 0.000 0.578 141 S N 1.698 117.218 115.700 -0.301 0.000 3.572 141 S HA -0.098 4.373 4.470 0.001 0.000 0.394 141 S C -2.095 172.169 174.600 -0.561 0.000 0.923 141 S CA 0.113 58.081 58.200 -0.387 0.000 1.291 141 S CB -0.905 62.099 63.200 -0.327 0.000 0.914 141 S HN 0.328 nan 8.310 nan 0.000 0.545 142 P HA 0.311 nan 4.420 nan 0.000 0.270 142 P C -0.026 176.986 177.300 -0.481 0.000 1.223 142 P CA -0.271 62.531 63.100 -0.496 0.000 0.785 142 P CB 0.366 31.869 31.700 -0.327 0.000 0.923 143 F N 0.156 119.827 119.950 -0.465 0.000 2.385 143 F HA 0.387 4.915 4.527 0.001 0.000 0.336 143 F C 1.753 177.323 175.800 -0.384 0.000 1.100 143 F CA -0.423 57.188 58.000 -0.649 0.000 1.116 143 F CB 0.562 38.757 39.000 -1.341 0.000 1.166 143 F HN 0.169 nan 8.300 nan 0.000 0.511 144 R N 0.686 121.020 120.500 -0.277 0.000 2.539 144 R HA 0.366 4.706 4.340 0.001 0.000 0.275 144 R C 0.352 176.557 176.300 -0.159 0.000 1.077 144 R CA -0.277 55.450 56.100 -0.622 0.000 1.097 144 R CB 0.612 30.470 30.300 -0.737 0.000 1.018 144 R HN 0.908 nan 8.270 nan 0.000 0.483 145 G N 2.872 111.588 108.800 -0.139 0.000 2.716 145 G HA2 0.002 3.962 3.960 0.001 0.000 0.296 145 G HA3 0.002 3.962 3.960 0.001 0.000 0.296 145 G C -0.297 174.517 174.900 -0.144 0.000 0.811 145 G CA -0.328 44.766 45.100 -0.011 0.000 1.758 145 G HN 0.783 nan 8.290 nan 0.000 0.512 146 D N 0.608 120.920 120.400 -0.147 0.000 2.599 146 D HA 0.007 4.648 4.640 0.001 0.000 0.249 146 D C 0.699 176.875 176.300 -0.207 0.000 1.313 146 D CA -0.949 52.964 54.000 -0.146 0.000 0.815 146 D CB -0.662 40.099 40.800 -0.065 0.000 1.077 146 D HN 0.330 nan 8.370 nan 0.000 0.492 147 N N -0.185 118.266 118.700 -0.414 0.000 2.725 147 N HA -0.106 4.634 4.740 0.001 0.000 0.249 147 N C 0.049 175.253 175.510 -0.510 0.000 1.103 147 N CA 1.193 53.937 53.050 -0.509 0.000 0.707 147 N CB -1.078 37.363 38.487 -0.077 0.000 1.043 147 N HN 0.545 nan 8.380 nan 0.000 0.553 148 G N -0.864 107.519 108.800 -0.693 0.000 2.519 148 G HA2 0.531 4.491 3.960 0.001 0.000 0.307 148 G HA3 0.531 4.491 3.960 0.001 0.000 0.307 148 G C -0.883 173.688 174.900 -0.548 0.000 1.266 148 G CA -0.689 44.163 45.100 -0.413 0.000 0.970 148 G HN 0.199 nan 8.290 nan 0.000 0.481 149 W N 0.847 122.057 121.300 -0.149 0.000 2.272 149 W HA 0.484 5.144 4.660 0.001 0.000 0.318 149 W C 0.331 176.581 176.519 -0.448 0.000 1.255 149 W CA 0.056 57.359 57.345 -0.070 0.000 1.200 149 W CB 0.862 30.360 29.460 0.063 0.000 1.170 149 W HN 0.291 nan 8.180 nan 0.000 0.549 150 H N 1.560 120.785 119.070 0.257 0.000 2.679 150 H HA 0.446 5.003 4.556 0.001 0.000 0.360 150 H C -0.820 174.466 175.328 -0.070 0.000 1.105 150 H CA -0.764 55.222 56.048 -0.103 0.000 1.196 150 H CB 2.157 31.430 29.762 -0.814 0.000 1.636 150 H HN 0.180 nan 8.280 nan 0.000 0.531 151 S N 2.050 117.802 115.700 0.087 0.000 2.536 151 S HA 0.623 5.094 4.470 0.001 0.000 0.298 151 S C -0.268 174.449 174.600 0.196 0.000 1.083 151 S CA -0.884 57.405 58.200 0.149 0.000 0.995 151 S CB 2.546 65.827 63.200 0.136 0.000 1.058 151 S HN 0.654 nan 8.310 nan 0.000 0.488 152 R N 0.964 121.610 120.500 0.243 0.000 2.594 152 R HA 0.503 4.844 4.340 0.001 0.000 0.265 152 R C -0.314 176.105 176.300 0.198 0.000 1.070 152 R CA -0.654 55.599 56.100 0.254 0.000 0.909 152 R CB 0.914 31.444 30.300 0.383 0.000 1.243 152 R HN 0.815 nan 8.270 nan 0.000 0.455 153 G N 2.557 111.445 108.800 0.146 0.000 2.491 153 G HA2 0.278 4.239 3.960 0.001 0.000 0.242 153 G HA3 0.278 4.239 3.960 0.001 0.000 0.242 153 G C 0.443 175.416 174.900 0.122 0.000 1.266 153 G CA -0.533 44.639 45.100 0.121 0.000 0.844 153 G HN 0.544 nan 8.290 nan 0.000 0.571 154 L N 1.585 122.889 121.223 0.135 0.000 2.664 154 L HA 0.335 4.675 4.340 0.001 0.000 0.233 154 L C 1.515 178.495 176.870 0.182 0.000 1.113 154 L CA 0.553 55.483 54.840 0.149 0.000 0.896 154 L CB -0.498 41.663 42.059 0.169 0.000 1.163 154 L HN 1.005 nan 8.230 nan 0.000 0.497 155 G N -0.837 108.032 108.800 0.115 0.000 2.796 155 G HA2 -0.315 3.645 3.960 0.001 0.000 0.571 155 G HA3 -0.315 3.645 3.960 0.001 0.000 0.571 155 G C -0.141 174.847 174.900 0.148 0.000 1.370 155 G CA -0.218 44.884 45.100 0.004 0.000 0.856 155 G HN 0.228 nan 8.290 nan 0.000 0.538 156 Y N -1.702 118.613 120.300 0.026 0.000 4.324 156 Y HA -0.110 4.441 4.550 0.001 0.000 0.224 156 Y C 2.391 178.320 175.900 0.048 0.000 1.113 156 Y CA 2.290 60.411 58.100 0.035 0.000 1.887 156 Y CB -1.650 36.832 38.460 0.036 0.000 1.602 156 Y HN 2.735 nan 8.280 nan 0.000 0.654 157 G N -0.686 108.188 108.800 0.123 0.000 2.153 157 G HA2 -0.292 3.669 3.960 0.001 0.000 0.252 157 G HA3 -0.292 3.669 3.960 0.001 0.000 0.252 157 G C -0.080 174.897 174.900 0.127 0.000 0.994 157 G CA 0.366 45.528 45.100 0.104 0.000 0.698 157 G HN 0.511 nan 8.290 nan 0.000 0.521 158 L N -0.715 120.603 121.223 0.159 0.000 2.303 158 L HA 0.834 5.175 4.340 0.001 0.000 0.266 158 L C 0.339 177.304 176.870 0.159 0.000 1.011 158 L CA -1.113 53.829 54.840 0.169 0.000 0.818 158 L CB 2.207 44.385 42.059 0.198 0.000 1.326 158 L HN 0.362 nan 8.230 nan 0.000 0.435 159 K N -0.277 120.224 120.400 0.167 0.000 2.509 159 K HA 0.751 5.071 4.320 0.001 0.000 0.266 159 K C -1.247 175.479 176.600 0.210 0.000 0.987 159 K CA -0.702 55.688 56.287 0.172 0.000 0.868 159 K CB 2.197 34.783 32.500 0.143 0.000 1.421 159 K HN 0.576 nan 8.250 nan 0.000 0.444 160 S N 0.749 116.593 115.700 0.240 0.000 2.536 160 S HA 0.616 5.086 4.470 0.001 0.000 0.298 160 S C -0.788 174.001 174.600 0.316 0.000 1.083 160 S CA -0.945 57.435 58.200 0.301 0.000 0.995 160 S CB 1.722 65.139 63.200 0.363 0.000 1.058 160 S HN 0.811 nan 8.310 nan 0.000 0.488 161 R N 0.665 121.380 120.500 0.358 0.000 2.604 161 R HA 0.689 5.029 4.340 0.001 0.000 0.281 161 R C -0.631 175.974 176.300 0.508 0.000 1.020 161 R CA -0.416 55.921 56.100 0.396 0.000 0.899 161 R CB 1.576 32.035 30.300 0.265 0.000 1.205 161 R HN 1.055 nan 8.270 nan 0.000 0.450 162 G N 2.154 111.284 108.800 0.550 0.000 2.692 162 G HA2 0.582 4.542 3.960 0.001 0.000 0.291 162 G HA3 0.582 4.542 3.960 0.001 0.000 0.291 162 G C -2.279 172.562 174.900 -0.098 0.000 1.423 162 G CA -0.541 44.590 45.100 0.050 0.000 0.843 162 G HN 0.406 nan 8.290 nan 0.000 0.486 163 F N 0.623 120.096 119.950 -0.795 0.000 2.581 163 F HA 0.829 5.356 4.527 0.001 0.000 0.311 163 F C -0.657 174.751 175.800 -0.654 0.000 1.113 163 F CA -1.090 56.383 58.000 -0.878 0.000 0.935 163 F CB 2.390 40.341 39.000 -1.748 0.000 1.232 163 F HN 0.535 nan 8.300 nan 0.000 0.445 164 M N 6.788 126.004 119.600 -0.640 0.000 2.378 164 M HA 0.325 4.806 4.480 0.001 0.000 0.289 164 M C -1.364 174.735 176.300 -0.336 0.000 1.136 164 M CA -0.694 54.430 55.300 -0.292 0.000 0.917 164 M CB 1.548 34.053 32.600 -0.159 0.000 1.669 164 M HN 0.787 nan 8.290 nan 0.000 0.461 165 N N 1.825 120.493 118.700 -0.053 0.000 2.322 165 N HA 0.211 4.952 4.740 0.001 0.000 0.270 165 N C 0.128 175.610 175.510 -0.048 0.000 1.286 165 N CA 0.074 53.106 53.050 -0.030 0.000 0.948 165 N CB 0.547 39.099 38.487 0.109 0.000 1.164 165 N HN 0.688 nan 8.380 nan 0.000 0.551 166 S N -2.861 112.795 115.700 -0.073 0.000 2.539 166 S HA 0.118 4.588 4.470 0.001 0.000 0.221 166 S C 0.683 175.158 174.600 -0.209 0.000 0.987 166 S CA -0.275 57.850 58.200 -0.125 0.000 0.929 166 S CB -0.617 62.484 63.200 -0.165 0.000 0.832 166 S HN 0.793 nan 8.310 nan 0.000 0.492 167 S N 0.292 115.911 115.700 -0.134 0.000 2.738 167 S HA 0.702 5.173 4.470 0.001 0.000 0.284 167 S C 1.261 175.881 174.600 0.032 0.000 1.146 167 S CA -0.139 57.944 58.200 -0.196 0.000 0.997 167 S CB 0.744 63.864 63.200 -0.134 0.000 1.081 167 S HN 0.249 nan 8.310 nan 0.000 0.553 168 G N -1.112 107.738 108.800 0.085 0.000 2.650 168 G HA2 0.083 4.043 3.960 0.001 0.000 0.214 168 G HA3 0.083 4.043 3.960 0.001 0.000 0.214 168 G C 0.343 175.414 174.900 0.284 0.000 1.136 168 G CA 0.045 45.311 45.100 0.278 0.000 0.789 168 G HN 0.862 nan 8.290 nan 0.000 0.536 169 H N 0.591 119.717 119.070 0.094 0.000 2.741 169 H HA 0.544 5.101 4.556 0.001 0.000 0.261 169 H C 0.055 175.423 175.328 0.067 0.000 1.365 169 H CA -0.798 55.289 56.048 0.066 0.000 1.266 169 H CB 0.914 30.703 29.762 0.044 0.000 1.485 169 H HN 0.238 nan 8.280 nan 0.000 0.529 170 A N 3.971 126.904 122.820 0.188 0.000 2.310 170 A HA 0.514 4.835 4.320 0.001 0.000 0.299 170 A C -0.132 177.504 177.584 0.087 0.000 1.147 170 A CA -0.529 51.592 52.037 0.139 0.000 0.818 170 A CB 0.560 19.655 19.000 0.159 0.000 1.096 170 A HN 0.638 nan 8.150 nan 0.000 0.495 171 I N 2.236 122.862 120.570 0.093 0.000 2.406 171 I HA 0.327 4.498 4.170 0.001 0.000 0.290 171 I C -1.109 175.029 176.117 0.036 0.000 0.999 171 I CA -0.655 60.682 61.300 0.062 0.000 1.124 171 I CB 1.848 39.919 38.000 0.119 0.000 1.289 171 I HN 0.542 nan 8.210 nan 0.000 0.441 172 L N 7.370 128.578 121.223 -0.025 0.000 2.342 172 L HA 0.476 4.816 4.340 0.001 0.000 0.276 172 L C -0.622 176.177 176.870 -0.119 0.000 0.997 172 L CA -0.024 54.746 54.840 -0.117 0.000 0.838 172 L CB 1.432 43.437 42.059 -0.091 0.000 1.224 172 L HN 0.591 nan 8.230 nan 0.000 0.416 173 E N 5.559 125.665 120.200 -0.156 0.000 2.165 173 E HA 0.597 4.947 4.350 0.001 0.000 0.266 173 E C -1.498 175.056 176.600 -0.076 0.000 0.889 173 E CA -0.531 55.824 56.400 -0.075 0.000 0.756 173 E CB 1.234 30.959 29.700 0.043 0.000 1.131 173 E HN 0.705 nan 8.360 nan 0.000 0.411 174 I N 3.838 124.354 120.570 -0.089 0.000 2.582 174 I HA 0.316 4.486 4.170 0.001 0.000 0.292 174 I C -0.648 175.414 176.117 -0.091 0.000 1.066 174 I CA -0.826 60.474 61.300 0.001 0.000 1.053 174 I CB 1.933 39.945 38.000 0.020 0.000 1.241 174 I HN 0.498 nan 8.210 nan 0.000 0.421 175 H N 5.226 124.416 119.070 0.201 0.000 2.589 175 H HA 0.446 5.003 4.556 0.001 0.000 0.335 175 H C -1.099 174.350 175.328 0.200 0.000 1.019 175 H CA -0.666 55.483 56.048 0.169 0.000 1.213 175 H CB 2.499 32.333 29.762 0.119 0.000 1.472 175 H HN 0.181 nan 8.280 nan 0.000 0.508 176 V N 4.133 124.230 119.914 0.305 0.000 2.370 176 V HA 0.270 4.391 4.120 0.001 0.000 0.283 176 V C 0.547 176.800 176.094 0.266 0.000 1.023 176 V CA -0.460 62.034 62.300 0.323 0.000 0.857 176 V CB 1.385 33.485 31.823 0.462 0.000 0.985 176 V HN 0.920 nan 8.190 nan 0.000 0.443 177 T N 1.887 116.576 114.554 0.225 0.000 2.888 177 T HA 0.590 4.941 4.350 0.001 0.000 0.288 177 T C -0.531 174.268 174.700 0.166 0.000 1.063 177 T CA -1.127 61.080 62.100 0.179 0.000 1.010 177 T CB 1.721 70.669 68.868 0.133 0.000 1.214 177 T HN 0.419 nan 8.240 nan 0.000 0.533 178 K N 0.866 121.348 120.400 0.136 0.000 2.322 178 K HA 0.595 4.916 4.320 0.001 0.000 0.283 178 K C 0.604 177.261 176.600 0.094 0.000 1.042 178 K CA -0.594 55.761 56.287 0.112 0.000 0.958 178 K CB 0.949 33.499 32.500 0.085 0.000 0.984 178 K HN 0.780 nan 8.250 nan 0.000 0.473 179 A N 0.000 122.875 122.820 0.092 0.000 2.254 179 A HA 0.000 4.320 4.320 0.001 0.000 0.244 179 A CA 0.000 52.083 52.037 0.077 0.000 0.836 179 A CB 0.000 19.046 19.000 0.077 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486