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 2q2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKGVAVLSS SEGVAGTILF TQEGDGPTTV TGNISGLKPG LHGFHVHALG DATA SEQUENCE DTTNGcMSTG PHFNPAGKEH GSPEDETRHA GDLGNITVGD DGTACFTIVD DATA SEQUENCE KQIPLTGPHS IIGRAVVVHA DPDDLGKGGH ELSKSTGNAG GRIAcGIIGL DATA SEQUENCE QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 A N 4.244 127.083 122.820 0.031 0.000 2.388 2 A HA 0.741 5.092 4.320 0.053 0.000 0.257 2 A C -0.343 177.272 177.584 0.051 0.000 1.095 2 A CA 0.105 52.163 52.037 0.034 0.000 0.791 2 A CB 0.601 19.620 19.000 0.032 0.000 1.029 2 A HN 0.719 nan 8.150 nan 0.000 0.489 3 K N 0.624 121.055 120.400 0.051 0.000 2.469 3 K HA 0.679 5.031 4.320 0.053 0.000 0.254 3 K C -0.309 176.342 176.600 0.085 0.000 0.939 3 K CA -0.496 55.837 56.287 0.077 0.000 0.812 3 K CB 2.770 35.304 32.500 0.057 0.000 1.301 3 K HN 0.904 nan 8.250 nan 0.000 0.433 4 G N 0.169 109.066 108.800 0.162 0.000 2.696 4 G HA2 0.625 4.617 3.960 0.053 0.000 0.295 4 G HA3 0.625 4.617 3.960 0.053 0.000 0.295 4 G C -1.888 173.200 174.900 0.312 0.000 1.398 4 G CA -0.589 44.615 45.100 0.173 0.000 0.920 4 G HN 0.350 nan 8.290 nan 0.000 0.492 5 V N 0.114 120.169 119.914 0.234 0.000 2.777 5 V HA 0.813 4.965 4.120 0.053 0.000 0.306 5 V C -0.817 175.398 176.094 0.201 0.000 1.112 5 V CA -0.189 62.250 62.300 0.231 0.000 0.917 5 V CB 1.593 33.482 31.823 0.110 0.000 1.018 5 V HN 1.707 nan 8.190 nan 0.000 0.426 6 A N 5.925 128.904 122.820 0.264 0.000 2.318 6 A HA 0.858 5.210 4.320 0.053 0.000 0.317 6 A C -1.003 176.657 177.584 0.127 0.000 1.159 6 A CA -0.536 51.619 52.037 0.197 0.000 0.799 6 A CB 1.752 20.924 19.000 0.287 0.000 1.194 6 A HN 1.076 nan 8.150 nan 0.000 0.479 7 V N 3.867 123.829 119.914 0.081 0.000 2.394 7 V HA 0.254 4.406 4.120 0.053 0.000 0.282 7 V C -0.372 175.752 176.094 0.051 0.000 1.031 7 V CA -0.636 61.696 62.300 0.053 0.000 0.881 7 V CB 1.197 33.039 31.823 0.032 0.000 0.982 7 V HN 0.759 nan 8.190 nan 0.000 0.451 8 L N 5.209 126.462 121.223 0.050 0.000 2.367 8 L HA 0.412 4.784 4.340 0.053 0.000 0.275 8 L C 0.657 177.540 176.870 0.022 0.000 1.129 8 L CA 0.753 55.620 54.840 0.044 0.000 0.839 8 L CB 1.184 43.276 42.059 0.054 0.000 1.133 8 L HN 0.913 nan 8.230 nan 0.000 0.453 9 S N 1.575 117.282 115.700 0.012 0.000 2.648 9 S HA 0.920 5.422 4.470 0.053 0.000 0.305 9 S C -0.320 174.277 174.600 -0.006 0.000 1.094 9 S CA -0.731 57.470 58.200 0.002 0.000 0.983 9 S CB 2.220 65.419 63.200 -0.001 0.000 1.101 9 S HN 0.586 nan 8.310 nan 0.000 0.514 10 S N -0.090 115.606 115.700 -0.007 0.000 2.578 10 S HA 0.554 5.056 4.470 0.053 0.000 0.272 10 S C -1.066 173.530 174.600 -0.008 0.000 1.145 10 S CA -0.215 57.978 58.200 -0.011 0.000 0.835 10 S CB 1.056 64.250 63.200 -0.009 0.000 1.104 10 S HN 1.517 nan 8.310 nan 0.000 0.458 11 S N 1.747 117.443 115.700 -0.008 0.000 2.499 11 S HA 0.587 5.089 4.470 0.053 0.000 0.238 11 S C -0.026 174.573 174.600 -0.001 0.000 1.205 11 S CA -0.435 57.763 58.200 -0.004 0.000 1.203 11 S CB -0.102 63.096 63.200 -0.004 0.000 0.954 11 S HN 0.695 nan 8.310 nan 0.000 0.484 12 E N -0.196 120.004 120.200 -0.001 0.000 2.195 12 E HA 0.124 4.506 4.350 0.053 0.000 0.153 12 E C 0.774 177.374 176.600 -0.000 0.000 0.856 12 E CA 0.314 56.715 56.400 0.002 0.000 1.326 12 E CB 0.274 29.976 29.700 0.002 0.000 1.891 12 E HN 0.695 nan 8.360 nan 0.000 0.660 13 G N 1.493 110.292 108.800 -0.002 0.000 2.184 13 G HA2 -0.309 3.683 3.960 0.053 0.000 0.264 13 G HA3 -0.309 3.683 3.960 0.053 0.000 0.264 13 G C 0.465 175.361 174.900 -0.008 0.000 0.975 13 G CA 0.489 45.587 45.100 -0.004 0.000 0.642 13 G HN 0.144 nan 8.290 nan 0.000 0.536 14 V N 0.932 120.839 119.914 -0.011 0.000 2.599 14 V HA 0.494 4.646 4.120 0.053 0.000 0.300 14 V C 0.839 176.929 176.094 -0.007 0.000 1.034 14 V CA 0.793 63.084 62.300 -0.016 0.000 1.115 14 V CB 0.952 32.761 31.823 -0.023 0.000 0.934 14 V HN 1.381 nan 8.190 nan 0.000 0.485 15 A N 3.679 126.494 122.820 -0.007 0.000 2.515 15 A HA 1.048 5.399 4.320 0.053 0.000 0.296 15 A C -0.021 177.565 177.584 0.003 0.000 1.094 15 A CA -0.056 51.980 52.037 -0.000 0.000 0.718 15 A CB 2.246 21.244 19.000 -0.004 0.000 1.307 15 A HN 1.606 nan 8.150 nan 0.000 0.408 16 G N -1.044 107.762 108.800 0.009 0.000 2.325 16 G HA2 0.603 4.595 3.960 0.053 0.000 0.297 16 G HA3 0.603 4.595 3.960 0.053 0.000 0.297 16 G C -0.843 174.063 174.900 0.011 0.000 1.448 16 G CA 0.360 45.464 45.100 0.007 0.000 0.838 16 G HN 1.752 nan 8.290 nan 0.000 0.579 17 T N -0.944 113.600 114.554 -0.017 0.000 2.900 17 T HA 0.714 5.096 4.350 0.053 0.000 0.295 17 T C -0.933 173.727 174.700 -0.066 0.000 1.044 17 T CA -0.776 61.316 62.100 -0.014 0.000 0.995 17 T CB 1.328 70.189 68.868 -0.012 0.000 1.072 17 T HN 0.812 nan 8.240 nan 0.000 0.473 18 I N 4.642 125.192 120.570 -0.034 0.000 2.466 18 I HA 0.445 4.647 4.170 0.053 0.000 0.289 18 I C -0.546 175.437 176.117 -0.223 0.000 1.026 18 I CA -0.931 60.276 61.300 -0.155 0.000 1.078 18 I CB 1.401 39.417 38.000 0.026 0.000 1.249 18 I HN 0.672 nan 8.210 nan 0.000 0.429 19 L N 5.655 126.648 121.223 -0.384 0.000 2.325 19 L HA 0.613 4.985 4.340 0.053 0.000 0.278 19 L C -0.865 175.685 176.870 -0.534 0.000 1.023 19 L CA -0.543 54.142 54.840 -0.259 0.000 0.811 19 L CB 1.398 43.364 42.059 -0.154 0.000 1.249 19 L HN 0.289 nan 8.230 nan 0.000 0.431 20 F N -0.267 119.694 119.950 0.018 0.000 2.579 20 F HA 0.765 5.323 4.527 0.051 0.000 0.324 20 F C 0.232 176.043 175.800 0.018 0.000 1.058 20 F CA -0.750 57.268 58.000 0.030 0.000 0.944 20 F CB 2.346 41.370 39.000 0.040 0.000 1.245 20 F HN 0.236 nan 8.300 nan 0.000 0.477 21 T N 1.290 115.966 114.554 0.203 0.000 3.047 21 T HA 0.374 4.756 4.350 0.053 0.000 0.340 21 T C -1.843 172.921 174.700 0.107 0.000 1.421 21 T CA -0.698 61.468 62.100 0.110 0.000 1.090 21 T CB 1.801 70.703 68.868 0.057 0.000 1.292 21 T HN 0.635 nan 8.240 nan 0.000 0.480 22 Q N 2.297 122.145 119.800 0.080 0.000 2.371 22 Q HA 0.183 4.555 4.340 0.053 0.000 0.244 22 Q C -1.310 174.719 176.000 0.049 0.000 0.882 22 Q CA -0.614 55.230 55.803 0.069 0.000 0.866 22 Q CB 1.338 30.122 28.738 0.075 0.000 1.399 22 Q HN 0.549 nan 8.270 nan 0.000 0.432 23 E N 2.015 122.239 120.200 0.041 0.000 2.299 23 E HA 0.215 4.597 4.350 0.053 0.000 0.272 23 E C 0.885 177.503 176.600 0.030 0.000 1.043 23 E CA 0.948 57.367 56.400 0.031 0.000 0.895 23 E CB 1.124 30.840 29.700 0.026 0.000 1.011 23 E HN 0.918 nan 8.360 nan 0.000 0.432 24 G N 5.235 114.051 108.800 0.026 0.000 2.660 24 G HA2 -0.373 3.619 3.960 0.053 0.000 0.321 24 G HA3 -0.373 3.619 3.960 0.053 0.000 0.321 24 G C 0.289 175.207 174.900 0.029 0.000 1.246 24 G CA 0.752 45.866 45.100 0.024 0.000 1.000 24 G HN 0.708 nan 8.290 nan 0.000 0.550 25 D N 1.576 121.994 120.400 0.030 0.000 2.670 25 D HA 0.450 5.122 4.640 0.053 0.000 0.255 25 D C 1.126 177.450 176.300 0.041 0.000 1.286 25 D CA 0.955 54.977 54.000 0.037 0.000 0.830 25 D CB -0.394 40.426 40.800 0.035 0.000 1.065 25 D HN 0.841 nan 8.370 nan 0.000 0.486 26 G N 1.580 110.403 108.800 0.039 0.000 2.518 26 G HA2 0.225 4.217 3.960 0.053 0.000 0.284 26 G HA3 0.225 4.217 3.960 0.053 0.000 0.284 26 G C -2.073 172.859 174.900 0.054 0.000 1.362 26 G CA -0.697 44.429 45.100 0.042 0.000 1.065 26 G HN 0.171 nan 8.290 nan 0.000 0.561 27 P HA 0.182 nan 4.420 nan 0.000 0.274 27 P C -0.023 177.326 177.300 0.083 0.000 1.246 27 P CA -0.053 63.090 63.100 0.070 0.000 0.795 27 P CB 0.843 32.581 31.700 0.064 0.000 1.006 28 T N -0.641 113.979 114.554 0.110 0.000 2.817 28 T HA 0.271 4.653 4.350 0.053 0.000 0.293 28 T C -0.211 174.566 174.700 0.129 0.000 0.964 28 T CA -0.184 61.998 62.100 0.136 0.000 1.085 28 T CB -0.534 68.447 68.868 0.188 0.000 0.921 28 T HN 0.252 nan 8.240 nan 0.000 0.502 29 T N 4.560 119.175 114.554 0.102 0.000 2.767 29 T HA 0.494 4.876 4.350 0.053 0.000 0.288 29 T C -0.197 174.517 174.700 0.023 0.000 0.963 29 T CA -0.614 61.522 62.100 0.060 0.000 1.019 29 T CB 0.984 69.868 68.868 0.026 0.000 0.923 29 T HN 0.803 nan 8.240 nan 0.000 0.468 30 V N 3.256 123.165 119.914 -0.009 0.000 2.448 30 V HA 0.850 5.002 4.120 0.053 0.000 0.295 30 V C -0.301 175.658 176.094 -0.226 0.000 1.025 30 V CA -0.363 61.824 62.300 -0.189 0.000 0.859 30 V CB 1.652 33.364 31.823 -0.185 0.000 0.988 30 V HN 0.917 nan 8.190 nan 0.000 0.431 31 T N 4.409 118.731 114.554 -0.387 0.000 2.847 31 T HA 0.807 5.189 4.350 0.053 0.000 0.291 31 T C -0.070 174.228 174.700 -0.670 0.000 0.998 31 T CA 0.317 62.139 62.100 -0.464 0.000 0.967 31 T CB 0.439 69.136 68.868 -0.286 0.000 0.954 31 T HN 1.446 nan 8.240 nan 0.000 0.441 32 G N 2.865 110.924 108.800 -1.236 0.000 2.498 32 G HA2 0.622 4.614 3.960 0.053 0.000 0.312 32 G HA3 0.622 4.614 3.960 0.053 0.000 0.312 32 G C -1.397 172.929 174.900 -0.958 0.000 1.230 32 G CA -0.762 43.593 45.100 -1.242 0.000 0.968 32 G HN 0.802 nan 8.290 nan 0.000 0.481 33 N N 0.270 118.704 118.700 -0.442 0.000 2.503 33 N HA 0.433 5.205 4.740 0.053 0.000 0.287 33 N C -1.529 173.932 175.510 -0.082 0.000 1.096 33 N CA -0.342 52.577 53.050 -0.218 0.000 0.936 33 N CB 1.914 40.292 38.487 -0.181 0.000 1.570 33 N HN 0.429 nan 8.380 nan 0.000 0.504 34 I N 1.282 121.845 120.570 -0.011 0.000 2.802 34 I HA 0.382 4.584 4.170 0.053 0.000 0.298 34 I C -0.198 175.912 176.117 -0.010 0.000 1.176 34 I CA -0.746 60.560 61.300 0.010 0.000 1.025 34 I CB 2.275 40.306 38.000 0.052 0.000 1.243 34 I HN 0.560 nan 8.210 nan 0.000 0.424 35 S N 1.453 117.142 115.700 -0.019 0.000 2.667 35 S HA 0.832 5.334 4.470 0.053 0.000 0.292 35 S C 0.280 174.861 174.600 -0.030 0.000 1.126 35 S CA -0.168 58.017 58.200 -0.024 0.000 0.881 35 S CB 1.875 65.065 63.200 -0.018 0.000 1.132 35 S HN 1.478 nan 8.310 nan 0.000 0.492 36 G N 0.027 108.810 108.800 -0.028 0.000 2.182 36 G HA2 -0.156 3.836 3.960 0.053 0.000 0.248 36 G HA3 -0.156 3.836 3.960 0.053 0.000 0.248 36 G C -0.494 174.385 174.900 -0.036 0.000 1.042 36 G CA 0.303 45.389 45.100 -0.024 0.000 0.775 36 G HN 0.813 nan 8.290 nan 0.000 0.501 37 L N -0.626 120.562 121.223 -0.058 0.000 2.354 37 L HA 0.553 4.924 4.340 0.053 0.000 0.269 37 L C 0.792 177.659 176.870 -0.005 0.000 1.005 37 L CA -1.194 53.586 54.840 -0.100 0.000 0.819 37 L CB 1.805 43.683 42.059 -0.303 0.000 1.311 37 L HN 0.095 nan 8.230 nan 0.000 0.423 38 K N 2.648 123.106 120.400 0.097 0.000 2.451 38 K HA 0.176 4.528 4.320 0.053 0.000 0.280 38 K C -2.339 174.402 176.600 0.234 0.000 1.020 38 K CA -1.289 55.093 56.287 0.159 0.000 1.008 38 K CB 0.770 33.374 32.500 0.174 0.000 0.917 38 K HN 0.171 nan 8.250 nan 0.000 0.478 39 P HA 0.042 nan 4.420 nan 0.000 0.267 39 P C -0.192 177.170 177.300 0.103 0.000 1.200 39 P CA 0.437 63.600 63.100 0.106 0.000 0.772 39 P CB 0.769 32.501 31.700 0.053 0.000 0.855 40 G N 0.957 109.813 108.800 0.092 0.000 2.352 40 G HA2 -0.005 3.987 3.960 0.053 0.000 0.324 40 G HA3 -0.005 3.987 3.960 0.053 0.000 0.324 40 G C -1.822 173.097 174.900 0.031 0.000 1.249 40 G CA -0.982 44.131 45.100 0.022 0.000 1.053 40 G HN 0.447 nan 8.290 nan 0.000 0.492 41 L N 0.983 122.162 121.223 -0.074 0.000 2.305 41 L HA 0.671 5.043 4.340 0.053 0.000 0.281 41 L C 0.158 176.891 176.870 -0.228 0.000 1.085 41 L CA -0.160 54.641 54.840 -0.066 0.000 0.813 41 L CB 1.243 43.271 42.059 -0.052 0.000 1.157 41 L HN 0.611 nan 8.230 nan 0.000 0.436 42 H N 0.904 119.960 119.070 -0.023 0.000 2.609 42 H HA 0.577 5.164 4.556 0.052 0.000 0.344 42 H C 0.334 175.675 175.328 0.021 0.000 1.040 42 H CA -0.496 55.562 56.048 0.017 0.000 1.216 42 H CB 1.613 31.377 29.762 0.002 0.000 1.529 42 H HN 0.750 nan 8.280 nan 0.000 0.519 43 G N 1.580 110.479 108.800 0.164 0.000 2.544 43 G HA2 0.298 4.290 3.960 0.053 0.000 0.242 43 G HA3 0.298 4.290 3.960 0.053 0.000 0.242 43 G C -1.144 173.712 174.900 -0.073 0.000 1.247 43 G CA -0.002 45.128 45.100 0.051 0.000 0.840 43 G HN 0.469 nan 8.290 nan 0.000 0.578 44 F N 1.825 121.309 119.950 -0.776 0.000 2.831 44 F HA 0.477 5.038 4.527 0.056 0.000 0.346 44 F C -0.735 174.731 175.800 -0.557 0.000 1.224 44 F CA -0.840 56.864 58.000 -0.493 0.000 1.048 44 F CB 1.156 39.969 39.000 -0.311 0.000 1.339 44 F HN 0.618 nan 8.300 nan 0.000 0.514 45 H N 2.907 121.766 119.070 -0.352 0.000 2.895 45 H HA 0.662 5.262 4.556 0.073 0.000 0.373 45 H C -1.167 174.065 175.328 -0.159 0.000 1.174 45 H CA -1.311 54.600 56.048 -0.228 0.000 1.144 45 H CB 2.105 31.622 29.762 -0.408 0.000 1.793 45 H HN 0.262 nan 8.280 nan 0.000 0.551 46 V N 2.854 122.813 119.914 0.075 0.000 2.461 46 V HA 0.082 4.234 4.120 0.053 0.000 0.275 46 V C 0.374 176.600 176.094 0.221 0.000 1.047 46 V CA -0.258 62.110 62.300 0.113 0.000 0.955 46 V CB 0.135 32.005 31.823 0.078 0.000 0.988 46 V HN 0.725 nan 8.190 nan 0.000 0.471 47 H N 2.639 121.746 119.070 0.062 0.000 2.499 47 H HA 0.374 4.970 4.556 0.066 0.000 0.352 47 H C 1.109 176.488 175.328 0.085 0.000 1.237 47 H CA -0.174 55.947 56.048 0.121 0.000 1.343 47 H CB 1.954 31.785 29.762 0.114 0.000 1.578 47 H HN 0.682 nan 8.280 nan 0.000 0.577 48 A N 2.217 125.150 122.820 0.190 0.000 1.898 48 A HA 0.015 4.367 4.320 0.053 0.000 0.216 48 A C 0.800 178.423 177.584 0.065 0.000 1.181 48 A CA 0.997 53.136 52.037 0.170 0.000 0.620 48 A CB -0.140 18.946 19.000 0.144 0.000 0.819 48 A HN 0.437 nan 8.150 nan 0.000 0.442 49 L N -3.134 118.127 121.223 0.063 0.000 2.301 49 L HA 0.640 5.012 4.340 0.053 0.000 0.264 49 L C 0.871 177.743 176.870 0.004 0.000 1.016 49 L CA -0.322 54.531 54.840 0.022 0.000 0.821 49 L CB 1.877 43.956 42.059 0.033 0.000 1.346 49 L HN 0.104 nan 8.230 nan 0.000 0.429 50 G N -0.949 107.840 108.800 -0.017 0.000 4.044 50 G HA2 0.066 4.058 3.960 0.053 0.000 0.297 50 G HA3 0.066 4.058 3.960 0.053 0.000 0.297 50 G C -0.510 174.381 174.900 -0.015 0.000 1.101 50 G CA -0.042 45.043 45.100 -0.025 0.000 0.884 50 G HN 0.510 nan 8.290 nan 0.000 0.538 51 D N 1.232 121.630 120.400 -0.003 0.000 2.347 51 D HA 0.230 4.902 4.640 0.053 0.000 0.235 51 D C 1.182 177.480 176.300 -0.002 0.000 1.149 51 D CA -0.196 53.803 54.000 -0.001 0.000 0.850 51 D CB 1.272 42.076 40.800 0.006 0.000 1.061 51 D HN 0.090 nan 8.370 nan 0.000 0.487 52 T N -0.486 114.064 114.554 -0.006 0.000 3.215 52 T HA 0.027 4.409 4.350 0.053 0.000 0.271 52 T C 1.527 176.224 174.700 -0.005 0.000 1.012 52 T CA 0.151 62.246 62.100 -0.008 0.000 0.899 52 T CB -0.224 68.637 68.868 -0.012 0.000 1.089 52 T HN 0.334 nan 8.240 nan 0.000 0.552 53 T N -0.428 114.124 114.554 -0.002 0.000 2.881 53 T HA -0.087 4.295 4.350 0.053 0.000 0.270 53 T C 1.200 175.900 174.700 -0.001 0.000 1.068 53 T CA 1.053 63.152 62.100 -0.001 0.000 1.131 53 T CB -0.500 68.368 68.868 0.000 0.000 0.871 53 T HN 0.555 nan 8.240 nan 0.000 0.479 54 N N 0.642 119.342 118.700 -0.000 0.000 2.535 54 N HA 0.384 5.156 4.740 0.053 0.000 0.294 54 N C 0.744 176.252 175.510 -0.004 0.000 1.408 54 N CA 0.303 53.353 53.050 -0.000 0.000 0.927 54 N CB 0.099 38.588 38.487 0.003 0.000 1.276 54 N HN 0.626 nan 8.380 nan 0.000 0.505 55 G N 0.509 109.304 108.800 -0.008 0.000 2.562 55 G HA2 -0.337 3.655 3.960 0.053 0.000 0.250 55 G HA3 -0.337 3.655 3.960 0.053 0.000 0.250 55 G C 0.921 175.807 174.900 -0.024 0.000 1.269 55 G CA -0.073 45.018 45.100 -0.015 0.000 0.919 55 G HN 0.379 nan 8.290 nan 0.000 0.574 56 c N 0.403 118.979 118.600 -0.040 0.000 2.409 56 c HA -0.030 4.572 4.570 0.053 0.000 0.284 56 c C 3.078 177.138 174.090 -0.049 0.000 1.354 56 c CA 1.748 58.036 56.329 -0.069 0.000 1.787 56 c CB -1.137 41.308 42.510 -0.109 0.000 1.900 56 c HN 0.570 nan 8.230 nan 0.000 0.520 57 M N 1.746 121.334 119.600 -0.019 0.000 2.175 57 M HA -0.073 4.439 4.480 0.053 0.000 0.264 57 M C 2.302 178.615 176.300 0.022 0.000 1.063 57 M CA 1.699 57.004 55.300 0.008 0.000 1.119 57 M CB -1.346 31.261 32.600 0.012 0.000 1.377 57 M HN 0.533 nan 8.290 nan 0.000 0.415 58 S N -0.944 114.764 115.700 0.013 0.000 2.603 58 S HA -0.033 4.469 4.470 0.053 0.000 0.229 58 S C 1.510 176.129 174.600 0.031 0.000 0.972 58 S CA 0.981 59.193 58.200 0.020 0.000 0.935 58 S CB -1.223 61.983 63.200 0.010 0.000 0.769 58 S HN 0.603 nan 8.310 nan 0.000 0.536 59 T N -1.281 113.295 114.554 0.037 0.000 3.148 59 T HA 0.463 4.845 4.350 0.053 0.000 0.253 59 T C 1.190 175.978 174.700 0.148 0.000 1.134 59 T CA 0.279 62.419 62.100 0.066 0.000 1.051 59 T CB -0.921 67.959 68.868 0.019 0.000 0.959 59 T HN 1.063 nan 8.240 nan 0.000 0.525 60 G N 2.270 111.152 108.800 0.136 0.000 2.782 60 G HA2 -0.077 3.915 3.960 0.053 0.000 0.228 60 G HA3 -0.077 3.915 3.960 0.053 0.000 0.228 60 G C -2.698 172.314 174.900 0.187 0.000 1.372 60 G CA -0.508 44.667 45.100 0.125 0.000 0.862 60 G HN 0.490 nan 8.290 nan 0.000 0.547 61 P HA 0.259 nan 4.420 nan 0.000 0.297 61 P C 0.051 177.179 177.300 -0.287 0.000 1.303 61 P CA -0.399 62.617 63.100 -0.141 0.000 0.753 61 P CB 0.355 31.930 31.700 -0.207 0.000 1.281 62 H N -1.495 117.237 119.070 -0.563 0.000 2.871 62 H HA 0.053 4.655 4.556 0.077 0.000 0.355 62 H C 0.172 175.334 175.328 -0.277 0.000 1.092 62 H CA -0.693 55.035 56.048 -0.532 0.000 1.420 62 H CB -0.097 29.438 29.762 -0.380 0.000 1.400 62 H HN 0.277 nan 8.280 nan 0.000 0.604 63 F N 2.764 122.653 119.950 -0.101 0.000 2.578 63 F HA 0.005 4.569 4.527 0.061 0.000 0.376 63 F C 0.228 175.975 175.800 -0.087 0.000 1.085 63 F CA -0.310 57.648 58.000 -0.071 0.000 1.260 63 F CB 0.158 39.146 39.000 -0.020 0.000 1.095 63 F HN 0.516 nan 8.300 nan 0.000 0.573 64 N N 7.112 125.480 118.700 -0.553 0.000 2.635 64 N HA 0.241 5.013 4.740 0.053 0.000 0.252 64 N C -2.064 173.184 175.510 -0.437 0.000 1.589 64 N CA -0.979 51.794 53.050 -0.461 0.000 0.828 64 N CB 0.329 38.616 38.487 -0.333 0.000 1.403 64 N HN 0.299 nan 8.380 nan 0.000 0.518 65 P HA -0.056 nan 4.420 nan 0.000 0.219 65 P C 0.911 178.051 177.300 -0.266 0.000 1.146 65 P CA 0.730 63.586 63.100 -0.407 0.000 0.808 65 P CB 0.293 31.624 31.700 -0.616 0.000 0.779 66 A N -0.213 122.444 122.820 -0.272 0.000 2.206 66 A HA 0.344 4.696 4.320 0.053 0.000 0.211 66 A C 1.708 179.240 177.584 -0.087 0.000 1.158 66 A CA 0.831 52.777 52.037 -0.153 0.000 0.761 66 A CB -1.398 17.520 19.000 -0.137 0.000 0.801 66 A HN 0.282 nan 8.150 nan 0.000 0.473 67 G N -0.214 108.536 108.800 -0.083 0.000 2.249 67 G HA2 -0.261 3.730 3.960 0.053 0.000 0.273 67 G HA3 -0.261 3.730 3.960 0.053 0.000 0.273 67 G C 0.135 175.035 174.900 0.000 0.000 1.036 67 G CA 0.626 45.703 45.100 -0.038 0.000 0.824 67 G HN 0.448 nan 8.290 nan 0.000 0.504 68 K N 0.469 120.886 120.400 0.028 0.000 2.127 68 K HA 0.467 4.819 4.320 0.053 0.000 0.240 68 K C 0.990 177.638 176.600 0.081 0.000 1.024 68 K CA -0.192 56.110 56.287 0.024 0.000 0.918 68 K CB 0.789 33.275 32.500 -0.023 0.000 1.108 68 K HN 0.768 nan 8.250 nan 0.000 0.485 69 E N -0.465 119.708 120.200 -0.046 0.000 2.280 69 E HA 0.123 4.505 4.350 0.053 0.000 0.261 69 E C -0.555 175.755 176.600 -0.482 0.000 1.088 69 E CA -0.650 55.685 56.400 -0.109 0.000 0.915 69 E CB 0.596 30.265 29.700 -0.052 0.000 1.141 69 E HN 0.498 nan 8.360 nan 0.000 0.433 70 H N -0.518 118.164 119.070 -0.648 0.000 2.815 70 H HA 0.421 4.989 4.556 0.020 0.000 0.350 70 H C -0.140 175.004 175.328 -0.307 0.000 1.080 70 H CA 1.152 56.774 56.048 -0.709 0.000 1.433 70 H CB 0.942 30.505 29.762 -0.331 0.000 1.432 70 H HN 0.645 nan 8.280 nan 0.000 0.592 71 G N 1.706 110.037 108.800 -0.783 0.000 2.870 71 G HA2 0.339 4.331 3.960 0.053 0.000 0.299 71 G HA3 0.339 4.331 3.960 0.053 0.000 0.299 71 G C -1.082 173.557 174.900 -0.435 0.000 1.324 71 G CA -0.405 44.432 45.100 -0.438 0.000 0.808 71 G HN 0.729 nan 8.290 nan 0.000 0.535 72 S N -0.038 115.548 115.700 -0.190 0.000 2.617 72 S HA 0.448 4.949 4.470 0.053 0.000 0.269 72 S C -0.917 173.633 174.600 -0.082 0.000 1.292 72 S CA -1.030 57.110 58.200 -0.100 0.000 1.010 72 S CB 1.565 64.739 63.200 -0.043 0.000 0.944 72 S HN 0.302 nan 8.310 nan 0.000 0.536 73 P HA -0.060 nan 4.420 nan 0.000 0.221 73 P C 0.266 177.562 177.300 -0.006 0.000 1.145 73 P CA 1.099 64.197 63.100 -0.002 0.000 0.795 73 P CB 0.040 31.762 31.700 0.037 0.000 0.775 74 E N -0.581 119.612 120.200 -0.012 0.000 2.479 74 E HA 0.033 4.414 4.350 0.053 0.000 0.193 74 E C 0.228 176.817 176.600 -0.020 0.000 1.049 74 E CA 0.106 56.501 56.400 -0.008 0.000 0.870 74 E CB -0.206 29.492 29.700 -0.004 0.000 0.944 74 E HN 0.310 nan 8.360 nan 0.000 0.492 75 D N 0.420 120.798 120.400 -0.038 0.000 2.283 75 D HA 0.023 4.695 4.640 0.053 0.000 0.248 75 D C 1.040 177.313 176.300 -0.045 0.000 1.072 75 D CA -0.166 53.806 54.000 -0.046 0.000 0.929 75 D CB 1.125 41.884 40.800 -0.069 0.000 1.182 75 D HN -0.110 nan 8.370 nan 0.000 0.433 76 E N 0.252 120.429 120.200 -0.039 0.000 2.047 76 E HA -0.079 4.302 4.350 0.053 0.000 0.191 76 E C -0.028 176.538 176.600 -0.057 0.000 0.987 76 E CA 0.923 57.299 56.400 -0.039 0.000 0.799 76 E CB 0.171 29.853 29.700 -0.030 0.000 0.752 76 E HN 0.335 nan 8.360 nan 0.000 0.449 77 T N 1.922 116.435 114.554 -0.068 0.000 2.738 77 T HA 0.299 4.681 4.350 0.053 0.000 0.294 77 T C 0.023 174.635 174.700 -0.146 0.000 0.914 77 T CA 0.170 62.215 62.100 -0.091 0.000 1.052 77 T CB 0.594 69.416 68.868 -0.078 0.000 0.897 77 T HN 0.034 nan 8.240 nan 0.000 0.522 78 R N 2.117 122.512 120.500 -0.174 0.000 2.907 78 R HA 0.116 4.488 4.340 0.053 0.000 0.246 78 R C -1.191 175.027 176.300 -0.138 0.000 1.082 78 R CA -0.678 55.300 56.100 -0.204 0.000 1.003 78 R CB 1.277 31.509 30.300 -0.113 0.000 1.261 78 R HN 0.756 nan 8.270 nan 0.000 0.474 79 H N 0.760 119.777 119.070 -0.088 0.000 2.547 79 H HA 0.253 4.786 4.556 -0.038 0.000 0.362 79 H C 1.185 176.457 175.328 -0.094 0.000 1.181 79 H CA 0.192 56.191 56.048 -0.081 0.000 1.376 79 H CB 1.548 31.316 29.762 0.011 0.000 1.488 79 H HN 0.777 nan 8.280 nan 0.000 0.583 80 A N 2.000 124.788 122.820 -0.053 0.000 1.902 80 A HA -0.131 4.221 4.320 0.053 0.000 0.217 80 A C 2.405 180.066 177.584 0.128 0.000 1.181 80 A CA 1.600 53.600 52.037 -0.060 0.000 0.623 80 A CB -1.087 17.703 19.000 -0.351 0.000 0.818 80 A HN 0.876 nan 8.150 nan 0.000 0.443 81 G N -0.534 108.381 108.800 0.191 0.000 2.776 81 G HA2 0.057 4.049 3.960 0.053 0.000 0.209 81 G HA3 0.057 4.049 3.960 0.053 0.000 0.209 81 G C -0.315 174.686 174.900 0.167 0.000 1.145 81 G CA 0.236 45.475 45.100 0.232 0.000 0.791 81 G HN 0.368 nan 8.290 nan 0.000 0.530 82 D N 0.613 121.103 120.400 0.149 0.000 2.416 82 D HA 0.200 4.872 4.640 0.053 0.000 0.240 82 D C 0.770 177.144 176.300 0.123 0.000 1.250 82 D CA -0.221 53.855 54.000 0.127 0.000 0.967 82 D CB 1.407 42.179 40.800 -0.047 0.000 1.059 82 D HN -0.077 nan 8.370 nan 0.000 0.512 83 L N 1.305 122.630 121.223 0.170 0.000 2.640 83 L HA 0.281 4.652 4.340 0.053 0.000 0.230 83 L C 1.521 178.467 176.870 0.127 0.000 1.123 83 L CA 0.336 55.272 54.840 0.159 0.000 0.900 83 L CB -0.487 41.698 42.059 0.211 0.000 1.146 83 L HN 0.591 nan 8.230 nan 0.000 0.484 84 G N 0.233 109.097 108.800 0.108 0.000 2.488 84 G HA2 -0.266 3.725 3.960 0.053 0.000 0.237 84 G HA3 -0.266 3.725 3.960 0.053 0.000 0.237 84 G C -0.173 174.748 174.900 0.035 0.000 1.209 84 G CA -0.144 45.002 45.100 0.077 0.000 0.929 84 G HN 0.354 nan 8.290 nan 0.000 0.578 85 N N 0.037 118.738 118.700 0.001 0.000 2.335 85 N HA 0.687 5.459 4.740 0.053 0.000 0.304 85 N C 0.098 175.515 175.510 -0.154 0.000 1.135 85 N CA -0.284 52.743 53.050 -0.038 0.000 0.817 85 N CB 1.965 40.442 38.487 -0.017 0.000 1.294 85 N HN 0.876 nan 8.380 nan 0.000 0.497 86 I N -2.303 118.119 120.570 -0.247 0.000 2.607 86 I HA 0.588 4.789 4.170 0.053 0.000 0.305 86 I C -0.626 175.382 176.117 -0.181 0.000 0.995 86 I CA -0.623 60.417 61.300 -0.433 0.000 1.148 86 I CB 1.898 39.293 38.000 -1.009 0.000 1.323 86 I HN 0.230 nan 8.210 nan 0.000 0.461 87 T N 4.681 119.155 114.554 -0.133 0.000 2.744 87 T HA 0.395 4.777 4.350 0.053 0.000 0.291 87 T C -0.053 174.646 174.700 -0.001 0.000 0.957 87 T CA -0.370 61.713 62.100 -0.028 0.000 1.002 87 T CB 1.273 70.130 68.868 -0.017 0.000 0.919 87 T HN 0.395 nan 8.240 nan 0.000 0.468 88 V N 3.742 123.692 119.914 0.060 0.000 2.432 88 V HA 0.569 4.721 4.120 0.053 0.000 0.275 88 V C 1.072 177.191 176.094 0.042 0.000 1.043 88 V CA -0.448 61.879 62.300 0.046 0.000 0.925 88 V CB 1.342 33.201 31.823 0.061 0.000 0.985 88 V HN 1.026 nan 8.190 nan 0.000 0.466 89 G N 2.770 111.584 108.800 0.023 0.000 2.588 89 G HA2 0.238 4.229 3.960 0.053 0.000 0.281 89 G HA3 0.238 4.229 3.960 0.053 0.000 0.281 89 G C 0.298 175.210 174.900 0.019 0.000 1.236 89 G CA -0.270 44.841 45.100 0.019 0.000 0.969 89 G HN 0.765 nan 8.290 nan 0.000 0.504 90 D N -0.550 119.858 120.400 0.015 0.000 2.263 90 D HA -0.068 4.604 4.640 0.053 0.000 0.208 90 D C 1.714 178.021 176.300 0.012 0.000 0.971 90 D CA 1.389 55.398 54.000 0.014 0.000 0.867 90 D CB 0.169 40.976 40.800 0.011 0.000 0.929 90 D HN 0.502 nan 8.370 nan 0.000 0.492 91 D N -0.656 119.749 120.400 0.008 0.000 2.363 91 D HA 0.047 4.719 4.640 0.053 0.000 0.226 91 D C 1.531 177.833 176.300 0.003 0.000 1.020 91 D CA 0.655 54.657 54.000 0.004 0.000 0.892 91 D CB -0.444 40.356 40.800 0.000 0.000 0.900 91 D HN 0.185 nan 8.370 nan 0.000 0.531 92 G N 0.056 108.860 108.800 0.006 0.000 2.143 92 G HA2 -0.249 3.743 3.960 0.053 0.000 0.248 92 G HA3 -0.249 3.743 3.960 0.053 0.000 0.248 92 G C 0.359 175.248 174.900 -0.018 0.000 0.991 92 G CA 0.669 45.768 45.100 -0.002 0.000 0.689 92 G HN 0.832 nan 8.290 nan 0.000 0.522 93 T N -2.324 112.224 114.554 -0.010 0.000 2.925 93 T HA 0.894 5.276 4.350 0.053 0.000 0.285 93 T C -0.151 174.549 174.700 0.001 0.000 1.021 93 T CA 0.200 62.294 62.100 -0.011 0.000 1.042 93 T CB 2.563 71.426 68.868 -0.009 0.000 1.037 93 T HN 1.782 nan 8.240 nan 0.000 0.481 94 A N 0.673 123.505 122.820 0.019 0.000 2.374 94 A HA 0.696 5.048 4.320 0.053 0.000 0.305 94 A C -0.529 177.131 177.584 0.126 0.000 1.053 94 A CA -0.893 51.189 52.037 0.076 0.000 0.726 94 A CB 1.154 20.185 19.000 0.051 0.000 1.229 94 A HN 1.222 nan 8.150 nan 0.000 0.431 95 C N 4.320 123.693 119.300 0.121 0.000 2.381 95 C HA 0.930 5.422 4.460 0.053 0.000 0.328 95 C C -1.307 173.708 174.990 0.041 0.000 1.190 95 C CA -0.855 58.158 59.018 -0.008 0.000 1.369 95 C CB -0.931 26.785 27.740 -0.039 0.000 2.029 95 C HN 1.143 nan 8.230 nan 0.000 0.448 96 F N 2.729 122.596 119.950 -0.139 0.000 2.693 96 F HA 0.797 5.357 4.527 0.055 0.000 0.309 96 F C -0.711 175.005 175.800 -0.140 0.000 1.129 96 F CA -0.636 57.279 58.000 -0.141 0.000 0.948 96 F CB 1.286 40.171 39.000 -0.192 0.000 1.315 96 F HN 0.302 nan 8.300 nan 0.000 0.447 97 T N 2.944 117.535 114.554 0.062 0.000 2.916 97 T HA 0.734 5.115 4.350 0.053 0.000 0.298 97 T C -1.100 173.669 174.700 0.114 0.000 1.031 97 T CA -0.434 61.671 62.100 0.008 0.000 0.993 97 T CB 1.649 70.501 68.868 -0.028 0.000 1.045 97 T HN 0.645 nan 8.240 nan 0.000 0.454 98 I N 2.436 123.079 120.570 0.122 0.000 2.533 98 I HA 0.516 4.718 4.170 0.053 0.000 0.290 98 I C -0.860 175.320 176.117 0.105 0.000 1.056 98 I CA -1.012 60.368 61.300 0.133 0.000 1.057 98 I CB 2.246 40.366 38.000 0.200 0.000 1.240 98 I HN 0.286 nan 8.210 nan 0.000 0.423 99 V N 4.507 124.473 119.914 0.086 0.000 2.417 99 V HA 0.519 4.671 4.120 0.053 0.000 0.291 99 V C -0.895 175.252 176.094 0.089 0.000 1.024 99 V CA -0.357 61.992 62.300 0.081 0.000 0.861 99 V CB 1.811 33.668 31.823 0.057 0.000 0.985 99 V HN 0.713 nan 8.190 nan 0.000 0.436 100 D N 2.596 123.060 120.400 0.106 0.000 2.756 100 D HA 0.500 5.172 4.640 0.053 0.000 0.226 100 D C -0.112 176.249 176.300 0.103 0.000 1.186 100 D CA -0.594 53.469 54.000 0.106 0.000 0.845 100 D CB 2.302 43.184 40.800 0.137 0.000 1.610 100 D HN 0.386 nan 8.370 nan 0.000 0.465 101 K N 0.934 121.386 120.400 0.086 0.000 2.455 101 K HA 0.227 4.579 4.320 0.053 0.000 0.206 101 K C 0.533 177.185 176.600 0.087 0.000 1.027 101 K CA 0.118 56.454 56.287 0.082 0.000 1.113 101 K CB 0.810 33.346 32.500 0.061 0.000 0.850 101 K HN 0.316 nan 8.250 nan 0.000 0.503 102 Q N 0.510 120.370 119.800 0.100 0.000 2.217 102 Q HA 0.217 4.589 4.340 0.053 0.000 0.217 102 Q C 0.160 176.270 176.000 0.182 0.000 0.844 102 Q CA 0.077 55.943 55.803 0.105 0.000 0.957 102 Q CB 0.519 29.290 28.738 0.055 0.000 1.127 102 Q HN 0.365 nan 8.270 nan 0.000 0.503 103 I N -1.243 119.441 120.570 0.190 0.000 2.779 103 I HA 0.437 4.639 4.170 0.053 0.000 0.294 103 I C -2.661 173.546 176.117 0.150 0.000 1.241 103 I CA -2.470 58.958 61.300 0.213 0.000 1.069 103 I CB 0.314 38.443 38.000 0.215 0.000 1.772 103 I HN -0.266 nan 8.210 nan 0.000 0.582 104 P HA 0.148 nan 4.420 nan 0.000 0.274 104 P C 0.181 177.507 177.300 0.043 0.000 1.237 104 P CA -0.337 62.828 63.100 0.107 0.000 0.793 104 P CB 1.655 33.430 31.700 0.124 0.000 0.977 105 L N -0.164 121.079 121.223 0.034 0.000 2.585 105 L HA 0.179 4.551 4.340 0.053 0.000 0.226 105 L C 1.381 178.245 176.870 -0.011 0.000 1.113 105 L CA 1.003 55.839 54.840 -0.007 0.000 0.876 105 L CB -0.927 41.142 42.059 0.017 0.000 1.072 105 L HN 0.526 nan 8.230 nan 0.000 0.468 106 T N -3.939 110.620 114.554 0.008 0.000 2.887 106 T HA 0.807 5.189 4.350 0.053 0.000 0.292 106 T C 0.244 174.943 174.700 -0.003 0.000 1.087 106 T CA -0.283 61.816 62.100 -0.001 0.000 1.009 106 T CB 2.279 71.149 68.868 0.004 0.000 1.203 106 T HN 0.343 nan 8.240 nan 0.000 0.518 107 G N 1.524 110.312 108.800 -0.020 0.000 2.660 107 G HA2 -0.061 3.931 3.960 0.053 0.000 0.215 107 G HA3 -0.061 3.931 3.960 0.053 0.000 0.215 107 G C -1.616 173.247 174.900 -0.063 0.000 1.345 107 G CA -0.165 44.909 45.100 -0.044 0.000 0.877 107 G HN 0.813 nan 8.290 nan 0.000 0.549 108 P HA -0.035 nan 4.420 nan 0.000 0.219 108 P C 0.715 177.980 177.300 -0.057 0.000 1.150 108 P CA 1.589 64.588 63.100 -0.167 0.000 0.814 108 P CB -0.053 31.440 31.700 -0.345 0.000 0.787 109 H N -0.582 118.558 119.070 0.116 0.000 2.507 109 H HA 0.244 4.836 4.556 0.060 0.000 0.294 109 H C 0.592 176.019 175.328 0.165 0.000 1.064 109 H CA -0.553 55.646 56.048 0.251 0.000 1.138 109 H CB -0.305 29.616 29.762 0.265 0.000 1.515 109 H HN 0.103 nan 8.280 nan 0.000 0.547 110 S N 1.379 117.138 115.700 0.099 0.000 2.549 110 S HA 0.071 4.573 4.470 0.053 0.000 0.283 110 S C 1.617 176.104 174.600 -0.189 0.000 1.320 110 S CA -0.680 57.507 58.200 -0.021 0.000 1.058 110 S CB 0.222 63.399 63.200 -0.039 0.000 0.882 110 S HN 0.491 nan 8.310 nan 0.000 0.498 111 I N 2.850 123.265 120.570 -0.259 0.000 3.564 111 I HA 0.352 4.554 4.170 0.053 0.000 0.294 111 I C 0.253 176.157 176.117 -0.355 0.000 1.289 111 I CA -0.084 60.959 61.300 -0.428 0.000 1.325 111 I CB -0.189 37.555 38.000 -0.427 0.000 1.039 111 I HN 0.454 nan 8.210 nan 0.000 0.474 112 I N 3.185 123.607 120.570 -0.248 0.000 2.471 112 I HA 0.239 4.441 4.170 0.053 0.000 0.286 112 I C 1.442 177.464 176.117 -0.159 0.000 1.079 112 I CA 1.067 62.248 61.300 -0.198 0.000 1.398 112 I CB 0.817 38.738 38.000 -0.132 0.000 1.403 112 I HN 0.505 nan 8.210 nan 0.000 0.530 113 G N 5.058 113.772 108.800 -0.143 0.000 2.179 113 G HA2 -0.243 3.749 3.960 0.053 0.000 0.260 113 G HA3 -0.243 3.749 3.960 0.053 0.000 0.260 113 G C 0.517 175.348 174.900 -0.116 0.000 0.977 113 G CA -0.242 44.795 45.100 -0.105 0.000 0.641 113 G HN 0.565 nan 8.290 nan 0.000 0.533 114 R N 0.006 120.402 120.500 -0.173 0.000 2.527 114 R HA 0.802 5.174 4.340 0.053 0.000 0.243 114 R C 0.360 176.588 176.300 -0.120 0.000 1.206 114 R CA 0.025 56.025 56.100 -0.167 0.000 1.134 114 R CB 0.807 30.928 30.300 -0.297 0.000 1.347 114 R HN 0.554 nan 8.270 nan 0.000 0.580 115 A N 0.368 123.149 122.820 -0.066 0.000 2.380 115 A HA 0.529 4.881 4.320 0.053 0.000 0.315 115 A C -1.204 176.369 177.584 -0.017 0.000 1.101 115 A CA -0.604 51.410 52.037 -0.037 0.000 0.771 115 A CB 1.851 20.835 19.000 -0.027 0.000 1.287 115 A HN 0.349 nan 8.150 nan 0.000 0.436 116 V N 1.887 121.794 119.914 -0.011 0.000 2.483 116 V HA 0.639 4.791 4.120 0.053 0.000 0.295 116 V C -0.904 175.128 176.094 -0.103 0.000 1.035 116 V CA -0.266 62.009 62.300 -0.042 0.000 0.896 116 V CB 1.615 33.509 31.823 0.118 0.000 0.986 116 V HN 0.729 nan 8.190 nan 0.000 0.447 117 V N 6.633 126.432 119.914 -0.192 0.000 2.531 117 V HA 0.454 4.605 4.120 0.053 0.000 0.301 117 V C -0.218 175.800 176.094 -0.126 0.000 1.034 117 V CA -0.713 61.448 62.300 -0.233 0.000 0.865 117 V CB 1.810 33.294 31.823 -0.564 0.000 0.995 117 V HN 0.707 nan 8.190 nan 0.000 0.424 118 V N 4.984 124.876 119.914 -0.036 0.000 2.481 118 V HA 0.594 4.746 4.120 0.053 0.000 0.286 118 V C -0.426 175.627 176.094 -0.069 0.000 1.042 118 V CA 0.064 62.427 62.300 0.105 0.000 0.928 118 V CB 1.243 33.190 31.823 0.207 0.000 0.986 118 V HN 0.968 nan 8.190 nan 0.000 0.462 119 H N 4.241 123.417 119.070 0.177 0.000 2.567 119 H HA 0.686 5.279 4.556 0.061 0.000 0.345 119 H C 0.980 176.457 175.328 0.248 0.000 1.169 119 H CA 0.135 56.297 56.048 0.191 0.000 1.227 119 H CB 2.081 31.982 29.762 0.230 0.000 1.607 119 H HN 0.780 nan 8.280 nan 0.000 0.534 120 A N 1.398 124.388 122.820 0.284 0.000 1.930 120 A HA -0.071 4.280 4.320 0.053 0.000 0.217 120 A C 0.261 177.906 177.584 0.101 0.000 1.175 120 A CA 1.409 53.578 52.037 0.219 0.000 0.627 120 A CB -0.077 18.996 19.000 0.123 0.000 0.815 120 A HN 0.668 nan 8.150 nan 0.000 0.443 121 D N -1.588 118.855 120.400 0.071 0.000 2.414 121 D HA 0.494 5.166 4.640 0.053 0.000 0.241 121 D C -2.957 173.310 176.300 -0.055 0.000 1.008 121 D CA -1.877 52.091 54.000 -0.053 0.000 1.001 121 D CB 0.558 41.345 40.800 -0.022 0.000 1.277 121 D HN -0.106 nan 8.370 nan 0.000 0.538 122 P HA 0.047 nan 4.420 nan 0.000 0.269 122 P C -0.309 177.002 177.300 0.017 0.000 1.209 122 P CA -0.154 62.918 63.100 -0.047 0.000 0.776 122 P CB 0.455 32.122 31.700 -0.055 0.000 0.876 123 D N 2.096 122.539 120.400 0.071 0.000 2.339 123 D HA -0.023 4.649 4.640 0.053 0.000 0.256 123 D C 0.840 177.202 176.300 0.103 0.000 1.214 123 D CA 0.190 54.271 54.000 0.136 0.000 0.877 123 D CB 0.104 41.074 40.800 0.282 0.000 1.111 123 D HN 0.205 nan 8.370 nan 0.000 0.478 124 D N 3.001 123.446 120.400 0.075 0.000 2.218 124 D HA -0.213 4.459 4.640 0.053 0.000 0.194 124 D C 1.252 177.611 176.300 0.099 0.000 1.007 124 D CA 0.733 54.774 54.000 0.068 0.000 0.879 124 D CB 0.091 40.929 40.800 0.063 0.000 0.918 124 D HN 0.398 nan 8.370 nan 0.000 0.449 125 L N -2.732 118.601 121.223 0.182 0.000 4.759 125 L HA -0.209 4.163 4.340 0.053 0.000 0.419 125 L C 1.392 178.326 176.870 0.108 0.000 1.093 125 L CA 1.355 56.275 54.840 0.133 0.000 1.037 125 L CB -1.952 40.138 42.059 0.053 0.000 2.095 125 L HN 0.298 nan 8.230 nan 0.000 0.739 126 G N -1.542 107.381 108.800 0.205 0.000 2.175 126 G HA2 -0.356 3.636 3.960 0.053 0.000 0.244 126 G HA3 -0.356 3.636 3.960 0.053 0.000 0.244 126 G C 1.016 175.954 174.900 0.063 0.000 0.982 126 G CA 0.497 45.680 45.100 0.138 0.000 0.641 126 G HN 0.455 nan 8.290 nan 0.000 0.527 127 K N 0.107 120.539 120.400 0.054 0.000 2.355 127 K HA 0.308 4.660 4.320 0.053 0.000 0.198 127 K C 2.392 179.013 176.600 0.036 0.000 1.039 127 K CA 0.425 56.732 56.287 0.034 0.000 1.075 127 K CB 0.401 32.915 32.500 0.023 0.000 0.870 127 K HN 0.259 nan 8.250 nan 0.000 0.540 128 G N 1.173 110.001 108.800 0.047 0.000 2.470 128 G HA2 -0.119 3.873 3.960 0.053 0.000 0.220 128 G HA3 -0.119 3.873 3.960 0.053 0.000 0.220 128 G C 1.071 176.008 174.900 0.061 0.000 1.121 128 G CA 0.818 45.948 45.100 0.050 0.000 0.766 128 G HN 0.399 nan 8.290 nan 0.000 0.553 129 G N -1.227 107.608 108.800 0.058 0.000 2.143 129 G HA2 -0.298 3.694 3.960 0.053 0.000 0.248 129 G HA3 -0.298 3.694 3.960 0.053 0.000 0.248 129 G C 0.240 175.175 174.900 0.058 0.000 0.991 129 G CA 0.439 45.566 45.100 0.044 0.000 0.689 129 G HN 0.810 nan 8.290 nan 0.000 0.522 130 H N 0.990 120.055 119.070 -0.009 0.000 2.482 130 H HA 0.295 4.877 4.556 0.042 0.000 0.344 130 H C 1.823 177.140 175.328 -0.019 0.000 1.151 130 H CA 0.395 56.435 56.048 -0.014 0.000 1.300 130 H CB 0.876 30.628 29.762 -0.017 0.000 1.494 130 H HN 0.495 nan 8.280 nan 0.000 0.542 131 E N 2.766 122.812 120.200 -0.257 0.000 2.273 131 E HA -0.158 4.224 4.350 0.053 0.000 0.198 131 E C 1.032 177.681 176.600 0.081 0.000 1.002 131 E CA 1.190 57.542 56.400 -0.081 0.000 0.828 131 E CB 0.012 29.620 29.700 -0.154 0.000 0.747 131 E HN 0.545 nan 8.360 nan 0.000 0.491 132 L N 0.865 122.267 121.223 0.299 0.000 2.640 132 L HA 0.140 4.512 4.340 0.053 0.000 0.230 132 L C 1.983 178.860 176.870 0.011 0.000 1.123 132 L CA -0.062 54.850 54.840 0.121 0.000 0.900 132 L CB 0.212 42.314 42.059 0.071 0.000 1.146 132 L HN 0.039 nan 8.230 nan 0.000 0.484 133 S N 0.469 116.203 115.700 0.057 0.000 2.380 133 S HA -0.177 4.325 4.470 0.053 0.000 0.229 133 S C 1.709 176.315 174.600 0.009 0.000 1.043 133 S CA 1.430 59.639 58.200 0.016 0.000 1.038 133 S CB -0.125 63.114 63.200 0.064 0.000 0.872 133 S HN 0.309 nan 8.310 nan 0.000 0.456 134 K N 1.189 121.597 120.400 0.014 0.000 2.444 134 K HA 0.220 4.572 4.320 0.053 0.000 0.193 134 K C 1.839 178.447 176.600 0.014 0.000 1.024 134 K CA 0.570 56.872 56.287 0.026 0.000 1.077 134 K CB 0.122 32.627 32.500 0.009 0.000 0.833 134 K HN 0.551 nan 8.250 nan 0.000 0.517 135 S N -1.196 114.467 115.700 -0.061 0.000 2.731 135 S HA -0.025 4.477 4.470 0.053 0.000 0.244 135 S C 1.697 176.099 174.600 -0.330 0.000 1.084 135 S CA 0.596 58.746 58.200 -0.084 0.000 0.877 135 S CB 0.141 63.293 63.200 -0.081 0.000 0.798 135 S HN 0.165 nan 8.310 nan 0.000 0.496 136 T N -3.116 111.148 114.554 -0.483 0.000 2.975 136 T HA 0.512 4.894 4.350 0.053 0.000 0.261 136 T C 1.519 175.791 174.700 -0.714 0.000 0.984 136 T CA 0.790 62.516 62.100 -0.624 0.000 0.911 136 T CB 0.178 68.835 68.868 -0.353 0.000 1.127 136 T HN 1.423 nan 8.240 nan 0.000 0.514 137 G N 2.525 110.876 108.800 -0.749 0.000 2.153 137 G HA2 -0.364 3.628 3.960 0.053 0.000 0.252 137 G HA3 -0.364 3.628 3.960 0.053 0.000 0.252 137 G C 0.418 175.210 174.900 -0.179 0.000 0.994 137 G CA 0.500 45.368 45.100 -0.387 0.000 0.698 137 G HN 1.004 nan 8.290 nan 0.000 0.521 138 N N -1.931 116.637 118.700 -0.220 0.000 2.708 138 N HA -0.191 4.581 4.740 0.053 0.000 0.249 138 N C 1.294 176.711 175.510 -0.155 0.000 1.097 138 N CA 2.144 55.046 53.050 -0.246 0.000 0.710 138 N CB -1.224 37.046 38.487 -0.361 0.000 1.032 138 N HN 1.715 nan 8.380 nan 0.000 0.551 139 A N -0.789 121.969 122.820 -0.103 0.000 2.259 139 A HA 0.450 4.802 4.320 0.053 0.000 0.208 139 A C 1.317 178.947 177.584 0.076 0.000 1.201 139 A CA 0.404 52.438 52.037 -0.005 0.000 0.824 139 A CB -0.416 18.599 19.000 0.026 0.000 0.838 139 A HN 0.591 nan 8.150 nan 0.000 0.485 140 G N -0.316 108.498 108.800 0.023 0.000 2.340 140 G HA2 0.512 4.504 3.960 0.053 0.000 0.245 140 G HA3 0.512 4.504 3.960 0.053 0.000 0.245 140 G C 0.417 175.432 174.900 0.192 0.000 1.294 140 G CA 0.449 45.612 45.100 0.106 0.000 0.896 140 G HN 1.414 nan 8.290 nan 0.000 0.522 141 G N 2.187 111.183 108.800 0.326 0.000 2.661 141 G HA2 0.104 4.096 3.960 0.053 0.000 0.262 141 G HA3 0.104 4.096 3.960 0.053 0.000 0.262 141 G C -0.408 174.543 174.900 0.085 0.000 1.310 141 G CA -1.112 44.091 45.100 0.172 0.000 1.160 141 G HN 0.818 nan 8.290 nan 0.000 0.598 142 R N 2.028 122.508 120.500 -0.033 0.000 2.248 142 R HA 0.521 4.893 4.340 0.053 0.000 0.328 142 R C 0.726 176.960 176.300 -0.110 0.000 1.067 142 R CA -0.341 55.629 56.100 -0.217 0.000 0.924 142 R CB 1.211 31.386 30.300 -0.208 0.000 1.013 142 R HN 0.485 nan 8.270 nan 0.000 0.454 143 I N 1.077 121.582 120.570 -0.109 0.000 4.456 143 I HA 0.236 4.438 4.170 0.053 0.000 0.329 143 I C -0.135 175.957 176.117 -0.042 0.000 1.313 143 I CA 0.120 61.397 61.300 -0.038 0.000 1.205 143 I CB 0.909 38.918 38.000 0.015 0.000 1.179 143 I HN 0.688 nan 8.210 nan 0.000 0.419 144 A N -0.000 122.781 122.820 -0.066 0.000 2.583 144 A HA 0.643 4.995 4.320 0.053 0.000 0.292 144 A C -1.341 176.205 177.584 -0.063 0.000 1.045 144 A CA -0.452 51.561 52.037 -0.041 0.000 0.672 144 A CB 0.819 19.816 19.000 -0.006 0.000 1.283 144 A HN 0.249 nan 8.150 nan 0.000 0.419 145 c N -0.765 117.810 118.600 -0.041 0.000 3.311 145 c HA 1.038 5.640 4.570 0.053 0.000 0.325 145 c C 0.063 174.153 174.090 -0.000 0.000 1.352 145 c CA -0.067 56.237 56.329 -0.042 0.000 1.308 145 c CB 1.225 43.670 42.510 -0.109 0.000 1.619 145 c HN 2.430 nan 8.230 nan 0.000 0.469 146 G N 0.585 109.396 108.800 0.018 0.000 2.719 146 G HA2 0.649 4.641 3.960 0.053 0.000 0.298 146 G HA3 0.649 4.641 3.960 0.053 0.000 0.298 146 G C -1.224 173.689 174.900 0.022 0.000 1.411 146 G CA -0.804 44.317 45.100 0.034 0.000 0.991 146 G HN 0.999 nan 8.290 nan 0.000 0.509 147 I N 1.630 122.204 120.570 0.006 0.000 2.533 147 I HA 0.091 4.293 4.170 0.053 0.000 0.284 147 I C 0.293 176.400 176.117 -0.016 0.000 1.109 147 I CA -0.040 61.249 61.300 -0.018 0.000 1.412 147 I CB 0.878 38.866 38.000 -0.021 0.000 1.396 147 I HN 0.244 nan 8.210 nan 0.000 0.543 148 I N 6.721 127.244 120.570 -0.078 0.000 2.460 148 I HA 0.123 4.325 4.170 0.053 0.000 0.297 148 I C 1.151 177.209 176.117 -0.097 0.000 1.139 148 I CA 0.157 61.380 61.300 -0.129 0.000 1.340 148 I CB -0.297 37.458 38.000 -0.410 0.000 1.444 148 I HN 0.647 nan 8.210 nan 0.000 0.557 149 G N 6.428 115.211 108.800 -0.029 0.000 2.476 149 G HA2 0.480 4.472 3.960 0.053 0.000 0.286 149 G HA3 0.480 4.472 3.960 0.053 0.000 0.286 149 G C -0.190 174.704 174.900 -0.010 0.000 1.177 149 G CA -0.778 44.311 45.100 -0.020 0.000 0.870 149 G HN 0.431 nan 8.290 nan 0.000 0.528 150 L N 0.717 121.932 121.223 -0.014 0.000 2.499 150 L HA 0.139 4.511 4.340 0.053 0.000 0.273 150 L C 0.737 177.615 176.870 0.014 0.000 1.195 150 L CA 0.210 55.048 54.840 -0.003 0.000 0.882 150 L CB 0.922 42.977 42.059 -0.008 0.000 1.133 150 L HN 0.571 nan 8.230 nan 0.000 0.483 151 Q N 1.629 121.445 119.800 0.026 0.000 2.248 151 Q HA 0.495 4.867 4.340 0.053 0.000 0.263 151 Q C 0.042 176.054 176.000 0.021 0.000 1.007 151 Q CA -0.571 55.250 55.803 0.029 0.000 0.877 151 Q CB 2.007 30.773 28.738 0.047 0.000 1.315 151 Q HN 0.717 nan 8.270 nan 0.000 0.454 152 G N 0.000 108.810 108.800 0.016 0.000 5.446 152 G HA2 0.000 3.992 3.960 0.053 0.000 0.244 152 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 152 G CA 0.000 45.107 45.100 0.012 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925