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 1l05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGDWDA YKNL 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 0.000 175.850 176.300 -0.750 0.000 1.140 1 M CA 0.000 54.812 55.300 -0.814 0.000 0.988 1 M CB 0.000 31.757 32.600 -1.405 0.000 1.302 2 N N 1.583 119.938 118.700 -0.576 0.000 2.831 2 N HA 0.509 5.248 4.740 -0.001 0.000 0.276 2 N C -0.061 175.307 175.510 -0.236 0.000 1.416 2 N CA -0.849 52.050 53.050 -0.251 0.000 0.799 2 N CB 0.508 38.970 38.487 -0.041 0.000 1.554 2 N HN 0.631 nan 8.380 nan 0.000 0.541 3 I N -0.508 120.010 120.570 -0.086 0.000 2.264 3 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 3 I C 1.104 177.049 176.117 -0.287 0.000 1.111 3 I CA 1.427 62.610 61.300 -0.195 0.000 1.382 3 I CB -0.444 37.389 38.000 -0.278 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.744 120.597 119.950 -0.161 0.000 2.186 4 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 4 F C 2.469 178.293 175.800 0.039 0.000 1.090 4 F CA 1.530 59.468 58.000 -0.103 0.000 1.307 4 F CB -0.547 38.367 39.000 -0.143 0.000 1.019 4 F HN 0.103 nan 8.300 nan 0.000 0.489 5 E N -0.231 120.025 120.200 0.093 0.000 2.152 5 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 5 E C 2.195 178.736 176.600 -0.098 0.000 0.983 5 E CA 0.883 57.275 56.400 -0.013 0.000 0.818 5 E CB -0.180 29.442 29.700 -0.129 0.000 0.758 5 E HN 0.402 nan 8.360 nan 0.000 0.467 6 M N 0.655 120.114 119.600 -0.235 0.000 2.067 6 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 6 M C 2.099 178.333 176.300 -0.111 0.000 1.069 6 M CA 1.520 56.612 55.300 -0.347 0.000 1.117 6 M CB -0.006 32.355 32.600 -0.398 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.106 121.073 121.223 -0.073 0.000 2.131 7 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 7 L C 2.587 179.450 176.870 -0.011 0.000 1.092 7 L CA 1.328 56.137 54.840 -0.051 0.000 0.759 7 L CB -0.558 41.404 42.059 -0.162 0.000 0.903 7 L HN 0.382 nan 8.230 nan 0.000 0.435 8 R N 0.505 121.035 120.500 0.051 0.000 2.189 8 R HA -0.106 4.233 4.340 -0.001 0.000 0.223 8 R C 1.968 178.262 176.300 -0.012 0.000 1.092 8 R CA 1.270 57.341 56.100 -0.048 0.000 0.989 8 R CB -0.303 30.014 30.300 0.028 0.000 0.876 8 R HN 0.289 nan 8.270 nan 0.000 0.457 9 I N 0.550 121.148 120.570 0.048 0.000 2.286 9 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 9 I C 1.374 177.553 176.117 0.105 0.000 1.104 9 I CA 1.253 62.610 61.300 0.095 0.000 1.397 9 I CB -0.184 37.935 38.000 0.199 0.000 1.072 9 I HN 0.187 nan 8.210 nan 0.000 0.417 10 D N 0.447 120.931 120.400 0.141 0.000 2.144 10 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 10 D C 2.065 178.424 176.300 0.099 0.000 0.978 10 D CA 1.102 55.186 54.000 0.140 0.000 0.833 10 D CB -0.014 40.903 40.800 0.194 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.050 120.189 120.200 0.065 0.000 2.251 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 11 E C 1.404 178.019 176.600 0.026 0.000 0.964 11 E CA 0.590 57.040 56.400 0.082 0.000 0.868 11 E CB 0.605 30.352 29.700 0.078 0.000 0.828 11 E HN 0.198 nan 8.360 nan 0.000 0.481 12 G N 1.421 110.201 108.800 -0.032 0.000 2.725 12 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 12 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 12 G C -1.034 173.810 174.900 -0.092 0.000 1.357 12 G CA -0.146 44.914 45.100 -0.068 0.000 0.866 12 G HN 0.184 nan 8.290 nan 0.000 0.548 13 L N 0.058 121.223 121.223 -0.097 0.000 2.439 13 L HA 0.856 5.196 4.340 -0.001 0.000 0.270 13 L C -0.211 176.607 176.870 -0.086 0.000 0.972 13 L CA -0.697 54.097 54.840 -0.077 0.000 0.836 13 L CB 1.659 43.678 42.059 -0.066 0.000 1.255 13 L HN 0.777 nan 8.230 nan 0.000 0.404 14 R N 5.978 126.446 120.500 -0.053 0.000 2.502 14 R HA 0.450 4.789 4.340 -0.001 0.000 0.300 14 R C -0.167 176.183 176.300 0.084 0.000 0.984 14 R CA -0.633 55.439 56.100 -0.046 0.000 0.882 14 R CB 1.900 32.059 30.300 -0.234 0.000 1.180 14 R HN 0.746 nan 8.270 nan 0.000 0.444 15 L N 1.216 122.472 121.223 0.056 0.000 2.592 15 L HA 0.182 4.521 4.340 -0.001 0.000 0.227 15 L C 0.408 177.326 176.870 0.081 0.000 1.127 15 L CA 0.440 55.318 54.840 0.064 0.000 0.884 15 L CB -0.019 42.059 42.059 0.033 0.000 1.065 15 L HN 0.300 nan 8.230 nan 0.000 0.457 16 K N 0.692 121.158 120.400 0.110 0.000 2.259 16 K HA 0.437 4.756 4.320 -0.001 0.000 0.252 16 K C -0.274 176.445 176.600 0.199 0.000 0.936 16 K CA -0.575 55.782 56.287 0.117 0.000 0.810 16 K CB 1.516 34.068 32.500 0.087 0.000 1.143 16 K HN -0.128 nan 8.250 nan 0.000 0.427 17 I N 5.463 126.117 120.570 0.140 0.000 2.826 17 I HA -0.063 4.106 4.170 -0.001 0.000 0.295 17 I C -0.113 176.159 176.117 0.259 0.000 1.213 17 I CA 0.606 61.991 61.300 0.141 0.000 1.436 17 I CB -0.217 37.795 38.000 0.021 0.000 1.348 17 I HN 0.633 nan 8.210 nan 0.000 0.570 18 Y N 4.679 125.077 120.300 0.164 0.000 2.669 18 Y HA 0.637 5.186 4.550 -0.001 0.000 0.335 18 Y C -1.168 174.846 175.900 0.190 0.000 1.116 18 Y CA -1.606 56.589 58.100 0.159 0.000 1.081 18 Y CB 0.975 39.490 38.460 0.093 0.000 1.297 18 Y HN 0.266 nan 8.280 nan 0.000 0.484 19 K N 1.984 122.516 120.400 0.220 0.000 2.211 19 K HA 0.207 4.527 4.320 -0.001 0.000 0.275 19 K C -1.097 175.571 176.600 0.113 0.000 1.024 19 K CA -0.756 55.542 56.287 0.019 0.000 0.887 19 K CB 1.117 33.570 32.500 -0.079 0.000 1.084 19 K HN 0.674 nan 8.250 nan 0.000 0.463 20 D N 0.898 121.288 120.400 -0.015 0.000 2.303 20 D HA -0.108 4.531 4.640 -0.001 0.000 0.233 20 D C 1.011 177.325 176.300 0.024 0.000 1.313 20 D CA 0.882 54.905 54.000 0.038 0.000 0.883 20 D CB 0.546 41.319 40.800 -0.045 0.000 1.220 20 D HN 0.436 nan 8.370 nan 0.000 0.490 21 T N 0.059 114.634 114.554 0.035 0.000 2.962 21 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 21 T C 1.351 176.003 174.700 -0.079 0.000 1.088 21 T CA 0.954 63.055 62.100 0.000 0.000 1.127 21 T CB -0.078 68.805 68.868 0.026 0.000 0.883 21 T HN 0.362 nan 8.240 nan 0.000 0.493 22 E N -0.111 119.993 120.200 -0.161 0.000 2.478 22 E HA 0.224 4.573 4.350 -0.001 0.000 0.194 22 E C 1.436 177.673 176.600 -0.606 0.000 1.045 22 E CA 0.119 56.298 56.400 -0.368 0.000 0.868 22 E CB 0.106 29.595 29.700 -0.350 0.000 0.885 22 E HN 0.510 nan 8.360 nan 0.000 0.505 23 G N 0.706 109.253 108.800 -0.421 0.000 2.141 23 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.242 23 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.242 23 G C -0.231 174.404 174.900 -0.442 0.000 0.982 23 G CA -0.005 44.862 45.100 -0.389 0.000 0.662 23 G HN 0.292 nan 8.290 nan 0.000 0.527 24 Y N -0.604 119.577 120.300 -0.199 0.000 2.310 24 Y HA 0.560 5.109 4.550 -0.001 0.000 0.326 24 Y C 1.025 176.764 175.900 -0.268 0.000 1.151 24 Y CA -1.405 56.546 58.100 -0.248 0.000 1.195 24 Y CB 0.771 39.149 38.460 -0.136 0.000 1.210 24 Y HN 0.166 nan 8.280 nan 0.000 0.483 25 Y N 2.028 122.382 120.300 0.090 0.000 2.650 25 Y HA 0.102 4.651 4.550 -0.002 0.000 0.331 25 Y C 0.463 176.277 175.900 -0.142 0.000 1.165 25 Y CA 0.286 58.359 58.100 -0.044 0.000 1.473 25 Y CB 0.330 38.782 38.460 -0.013 0.000 1.224 25 Y HN 0.570 nan 8.280 nan 0.000 0.533 26 T N 4.759 119.214 114.554 -0.164 0.000 2.841 26 T HA 0.669 5.018 4.350 -0.001 0.000 0.296 26 T C -1.191 173.287 174.700 -0.371 0.000 1.166 26 T CA -0.756 61.129 62.100 -0.357 0.000 1.007 26 T CB 2.182 70.619 68.868 -0.718 0.000 1.253 26 T HN 0.524 nan 8.240 nan 0.000 0.511 27 I N -0.509 120.012 120.570 -0.082 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.308 27 I C 0.587 176.879 176.117 0.291 0.000 1.303 27 I CA 0.242 61.647 61.300 0.174 0.000 0.975 27 I CB 1.658 39.739 38.000 0.136 0.000 1.286 27 I HN 0.922 nan 8.210 nan 0.000 0.459 28 G N 4.464 113.435 108.800 0.285 0.000 2.556 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G C -0.163 174.832 174.900 0.159 0.000 1.177 28 G CA 0.334 45.540 45.100 0.176 0.000 0.978 28 G HN 0.695 nan 8.290 nan 0.000 0.554 29 I N 2.760 123.368 120.570 0.064 0.000 2.325 29 I HA 0.482 4.651 4.170 -0.001 0.000 0.285 29 I C 1.393 177.616 176.117 0.177 0.000 1.128 29 I CA 0.896 62.147 61.300 -0.082 0.000 1.261 29 I CB 0.302 37.897 38.000 -0.676 0.000 1.529 29 I HN 1.781 nan 8.210 nan 0.000 0.557 30 G N 2.679 111.662 108.800 0.304 0.000 2.273 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.280 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.280 30 G C 0.136 175.180 174.900 0.239 0.000 1.047 30 G CA 0.012 45.326 45.100 0.357 0.000 0.869 30 G HN 0.734 nan 8.290 nan 0.000 0.502 31 H N -0.444 118.705 119.070 0.131 0.000 2.911 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.273 31 H C 0.722 176.036 175.328 -0.024 0.000 1.157 31 H CA -0.853 55.221 56.048 0.042 0.000 1.402 31 H CB 0.386 30.197 29.762 0.082 0.000 1.463 31 H HN 0.374 nan 8.280 nan 0.000 0.475 32 L N 5.677 126.671 121.223 -0.381 0.000 2.513 32 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 32 L C -0.154 176.546 176.870 -0.283 0.000 1.187 32 L CA 0.561 55.238 54.840 -0.272 0.000 0.895 32 L CB 0.190 42.100 42.059 -0.248 0.000 1.147 32 L HN 0.851 nan 8.230 nan 0.000 0.483 33 L N 3.146 124.312 121.223 -0.095 0.000 2.200 33 L HA 0.237 4.576 4.340 -0.001 0.000 0.200 33 L C 0.874 177.721 176.870 -0.038 0.000 1.072 33 L CA 0.635 55.462 54.840 -0.022 0.000 0.787 33 L CB -0.044 42.047 42.059 0.053 0.000 0.957 33 L HN 0.755 nan 8.230 nan 0.000 0.459 34 T N -1.758 112.787 114.554 -0.014 0.000 2.889 34 T HA 0.253 4.602 4.350 -0.001 0.000 0.315 34 T C -0.150 174.484 174.700 -0.109 0.000 1.291 34 T CA -0.626 61.452 62.100 -0.037 0.000 1.028 34 T CB 1.754 70.647 68.868 0.042 0.000 1.235 34 T HN -0.033 nan 8.240 nan 0.000 0.491 35 K N 1.061 121.313 120.400 -0.247 0.000 2.374 35 K HA 0.194 4.513 4.320 -0.001 0.000 0.196 35 K C 0.837 177.390 176.600 -0.078 0.000 1.023 35 K CA -0.103 55.888 56.287 -0.494 0.000 1.103 35 K CB 0.443 32.512 32.500 -0.719 0.000 0.848 35 K HN 0.447 nan 8.250 nan 0.000 0.528 36 S N 1.992 117.699 115.700 0.012 0.000 2.562 36 S HA 0.092 4.561 4.470 -0.001 0.000 0.281 36 S C -1.775 172.933 174.600 0.179 0.000 1.333 36 S CA -1.329 56.922 58.200 0.085 0.000 1.052 36 S CB 0.746 63.987 63.200 0.069 0.000 0.884 36 S HN -0.035 nan 8.310 nan 0.000 0.506 37 P HA 0.090 nan 4.420 nan 0.000 0.241 37 P C -0.315 177.165 177.300 0.301 0.000 1.191 37 P CA 0.192 63.396 63.100 0.174 0.000 0.771 37 P CB -0.163 31.594 31.700 0.095 0.000 0.929 38 S N 0.499 116.339 115.700 0.233 0.000 2.475 38 S HA 0.224 4.693 4.470 -0.001 0.000 0.281 38 S C 1.081 175.708 174.600 0.045 0.000 1.198 38 S CA -0.759 57.531 58.200 0.149 0.000 1.063 38 S CB 1.091 64.327 63.200 0.060 0.000 0.972 38 S HN -0.070 nan 8.310 nan 0.000 0.486 39 L N 2.086 123.246 121.223 -0.105 0.000 2.191 39 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 39 L C 1.455 178.167 176.870 -0.263 0.000 1.103 39 L CA 1.344 55.902 54.840 -0.470 0.000 0.769 39 L CB -0.464 41.452 42.059 -0.238 0.000 0.908 39 L HN 0.694 nan 8.230 nan 0.000 0.438 40 N N 0.196 118.827 118.700 -0.116 0.000 2.207 40 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 40 N C 1.859 177.329 175.510 -0.066 0.000 1.020 40 N CA 1.307 54.311 53.050 -0.078 0.000 0.858 40 N CB -0.082 38.382 38.487 -0.038 0.000 0.991 40 N HN 0.339 nan 8.380 nan 0.000 0.427 41 A N 1.346 124.141 122.820 -0.042 0.000 1.908 41 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 41 A C 2.386 179.946 177.584 -0.041 0.000 1.181 41 A CA 2.020 54.045 52.037 -0.020 0.000 0.627 41 A CB -0.786 18.225 19.000 0.017 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.445 42 A N -0.594 122.166 122.820 -0.099 0.000 1.902 42 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 42 A C 2.094 179.612 177.584 -0.110 0.000 1.181 42 A CA 2.131 54.091 52.037 -0.129 0.000 0.623 42 A CB -0.386 18.394 19.000 -0.366 0.000 0.818 42 A HN 0.455 nan 8.150 nan 0.000 0.443 43 K N -0.326 119.995 120.400 -0.131 0.000 2.148 43 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 43 K C 2.361 178.934 176.600 -0.045 0.000 1.050 43 K CA 1.219 57.456 56.287 -0.084 0.000 0.942 43 K CB -0.165 32.285 32.500 -0.084 0.000 0.724 43 K HN 0.474 nan 8.250 nan 0.000 0.446 44 S N 0.306 115.982 115.700 -0.039 0.000 2.387 44 S HA -0.093 4.377 4.470 -0.001 0.000 0.226 44 S C 1.646 176.240 174.600 -0.010 0.000 1.026 44 S CA 0.918 59.105 58.200 -0.021 0.000 0.972 44 S CB -0.107 63.082 63.200 -0.019 0.000 0.814 44 S HN 0.206 nan 8.310 nan 0.000 0.477 45 E N 0.995 121.191 120.200 -0.007 0.000 2.072 45 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 45 E C 2.080 178.693 176.600 0.023 0.000 0.985 45 E CA 0.766 57.173 56.400 0.011 0.000 0.801 45 E CB -0.656 29.055 29.700 0.017 0.000 0.750 45 E HN 0.469 nan 8.360 nan 0.000 0.452 46 L N 2.203 123.434 121.223 0.014 0.000 1.971 46 L HA -0.232 4.108 4.340 -0.001 0.000 0.215 46 L C 1.557 178.430 176.870 0.005 0.000 1.072 46 L CA 2.100 56.950 54.840 0.016 0.000 0.758 46 L CB -0.592 41.470 42.059 0.005 0.000 0.889 46 L HN -0.050 nan 8.230 nan 0.000 0.433 47 D N -0.715 119.684 120.400 -0.002 0.000 2.178 47 D HA -0.205 4.435 4.640 -0.001 0.000 0.201 47 D C 2.134 178.433 176.300 -0.001 0.000 0.980 47 D CA 1.292 55.290 54.000 -0.003 0.000 0.842 47 D CB -0.127 40.670 40.800 -0.006 0.000 0.948 47 D HN 0.459 nan 8.370 nan 0.000 0.472 48 K N 0.712 121.114 120.400 0.002 0.000 2.057 48 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 48 K C 1.941 178.546 176.600 0.007 0.000 1.050 48 K CA 1.219 57.509 56.287 0.005 0.000 0.935 48 K CB 0.008 32.513 32.500 0.008 0.000 0.715 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 A N 0.756 123.583 122.820 0.010 0.000 1.968 49 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 49 A C 1.865 179.437 177.584 -0.021 0.000 1.169 49 A CA 0.959 52.996 52.037 -0.000 0.000 0.638 49 A CB -0.162 18.844 19.000 0.009 0.000 0.812 49 A HN 0.297 nan 8.150 nan 0.000 0.446 50 I N -1.948 118.612 120.570 -0.016 0.000 3.081 50 I HA 0.173 4.342 4.170 -0.001 0.000 0.274 50 I C 1.698 177.810 176.117 -0.008 0.000 1.178 50 I CA 1.306 62.596 61.300 -0.016 0.000 1.460 50 I CB -1.089 36.904 38.000 -0.012 0.000 1.137 50 I HN 0.499 nan 8.210 nan 0.000 0.443 51 G N 2.880 111.677 108.800 -0.005 0.000 2.142 51 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.225 51 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.225 51 G C 0.336 175.234 174.900 -0.003 0.000 1.015 51 G CA 0.438 45.536 45.100 -0.003 0.000 0.716 51 G HN 0.579 nan 8.290 nan 0.000 0.508 52 R N -2.202 118.297 120.500 -0.003 0.000 2.781 52 R HA 0.574 4.913 4.340 -0.001 0.000 0.268 52 R C -1.124 175.174 176.300 -0.003 0.000 1.047 52 R CA -1.053 55.045 56.100 -0.003 0.000 0.925 52 R CB 0.274 30.573 30.300 -0.002 0.000 1.246 52 R HN 0.002 nan 8.270 nan 0.000 0.456 53 N N -0.271 118.427 118.700 -0.003 0.000 2.469 53 N HA 0.231 4.971 4.740 -0.001 0.000 0.239 53 N C -0.317 175.191 175.510 -0.003 0.000 1.053 53 N CA -0.361 52.686 53.050 -0.004 0.000 0.937 53 N CB 0.794 39.279 38.487 -0.004 0.000 1.163 53 N HN 0.513 nan 8.380 nan 0.000 0.509 54 C N 1.249 120.546 119.300 -0.004 0.000 2.674 54 C HA 0.243 4.702 4.460 -0.001 0.000 0.276 54 C C 1.130 176.118 174.990 -0.003 0.000 1.300 54 C CA -0.403 58.614 59.018 -0.002 0.000 1.732 54 C CB -1.415 26.325 27.740 0.001 0.000 2.076 54 C HN 0.947 nan 8.230 nan 0.000 0.548 55 N N 0.231 118.926 118.700 -0.008 0.000 2.740 55 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 55 N C 0.723 176.227 175.510 -0.010 0.000 1.062 55 N CA 1.393 54.437 53.050 -0.010 0.000 0.704 55 N CB -1.354 37.130 38.487 -0.006 0.000 0.968 55 N HN 0.948 nan 8.380 nan 0.000 0.547 56 G N -2.391 106.400 108.800 -0.014 0.000 2.155 56 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.257 56 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.257 56 G C 0.096 175.005 174.900 0.014 0.000 0.983 56 G CA 0.708 45.802 45.100 -0.010 0.000 0.676 56 G HN 1.343 nan 8.290 nan 0.000 0.528 57 V N 1.272 121.195 119.914 0.015 0.000 2.709 57 V HA 0.843 4.963 4.120 -0.001 0.000 0.308 57 V C 0.021 176.128 176.094 0.021 0.000 1.062 57 V CA -0.500 61.815 62.300 0.024 0.000 0.901 57 V CB 1.841 33.676 31.823 0.021 0.000 1.003 57 V HN 0.917 nan 8.190 nan 0.000 0.425 58 I N 2.925 123.513 120.570 0.029 0.000 3.002 58 I HA 0.843 5.012 4.170 -0.001 0.000 0.310 58 I C 0.098 176.228 176.117 0.023 0.000 1.087 58 I CA -0.520 60.795 61.300 0.024 0.000 1.017 58 I CB 2.448 40.463 38.000 0.026 0.000 1.226 58 I HN 0.691 nan 8.210 nan 0.000 0.443 59 T N -0.499 114.065 114.554 0.018 0.000 2.881 59 T HA 0.308 4.657 4.350 -0.001 0.000 0.278 59 T C 0.775 175.486 174.700 0.019 0.000 0.982 59 T CA -0.465 61.644 62.100 0.015 0.000 0.989 59 T CB 1.739 70.613 68.868 0.011 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.074 120.483 120.400 0.016 0.000 2.026 60 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 60 K C 1.916 178.531 176.600 0.025 0.000 1.048 60 K CA 1.650 57.948 56.287 0.018 0.000 0.929 60 K CB -0.342 32.164 32.500 0.011 0.000 0.713 60 K HN 0.688 nan 8.250 nan 0.000 0.439 61 D N 0.623 121.035 120.400 0.020 0.000 2.133 61 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 61 D C 1.678 177.994 176.300 0.027 0.000 1.001 61 D CA 1.552 55.563 54.000 0.020 0.000 0.844 61 D CB 0.119 40.926 40.800 0.011 0.000 0.944 61 D HN 0.382 nan 8.370 nan 0.000 0.447 62 E N 0.222 120.436 120.200 0.023 0.000 2.072 62 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 62 E C 2.126 178.746 176.600 0.032 0.000 0.985 62 E CA 0.743 57.154 56.400 0.020 0.000 0.801 62 E CB -0.023 29.684 29.700 0.011 0.000 0.750 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.522 124.369 122.820 0.044 0.000 1.877 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 63 A C 1.909 179.564 177.584 0.119 0.000 1.186 63 A CA 1.500 53.576 52.037 0.064 0.000 0.620 63 A CB -0.404 18.626 19.000 0.049 0.000 0.822 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.563 119.710 120.200 0.122 0.000 2.204 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 64 E C 2.039 178.757 176.600 0.196 0.000 0.989 64 E CA 1.064 57.587 56.400 0.205 0.000 0.824 64 E CB -0.090 29.687 29.700 0.128 0.000 0.756 64 E HN 0.644 nan 8.360 nan 0.000 0.477 65 K N 1.146 121.613 120.400 0.112 0.000 2.057 65 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 65 K C 2.111 178.775 176.600 0.106 0.000 1.050 65 K CA 0.840 57.177 56.287 0.083 0.000 0.935 65 K CB -0.015 32.507 32.500 0.038 0.000 0.715 65 K HN 0.102 nan 8.250 nan 0.000 0.439 66 L N 0.178 121.453 121.223 0.086 0.000 2.083 66 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 66 L C 2.400 179.434 176.870 0.273 0.000 1.083 66 L CA 1.276 56.144 54.840 0.046 0.000 0.752 66 L CB -0.416 41.558 42.059 -0.141 0.000 0.899 66 L HN 0.254 nan 8.230 nan 0.000 0.433 67 F N 0.926 120.972 119.950 0.159 0.000 2.146 67 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 67 F C 2.210 178.200 175.800 0.316 0.000 1.096 67 F CA 1.437 59.600 58.000 0.272 0.000 1.275 67 F CB -0.046 39.103 39.000 0.247 0.000 1.008 67 F HN 0.139 nan 8.300 nan 0.000 0.480 68 N N 0.029 118.890 118.700 0.269 0.000 2.061 68 N HA -0.272 4.467 4.740 -0.001 0.000 0.193 68 N C 1.670 177.270 175.510 0.150 0.000 1.030 68 N CA 1.821 54.979 53.050 0.179 0.000 0.856 68 N CB -0.226 38.313 38.487 0.087 0.000 1.023 68 N HN 0.453 nan 8.380 nan 0.000 0.424 69 Q N 0.422 120.308 119.800 0.143 0.000 2.084 69 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 69 Q C 1.209 177.292 176.000 0.137 0.000 0.978 69 Q CA 1.224 57.096 55.803 0.114 0.000 0.844 69 Q CB 0.007 28.800 28.738 0.092 0.000 0.898 69 Q HN 0.415 nan 8.270 nan 0.000 0.426 70 D N 0.061 120.596 120.400 0.225 0.000 2.097 70 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 70 D C 2.040 178.490 176.300 0.251 0.000 0.989 70 D CA 0.982 55.140 54.000 0.264 0.000 0.827 70 D CB -0.327 40.707 40.800 0.389 0.000 0.966 70 D HN 0.050 nan 8.370 nan 0.000 0.456 71 V N 1.155 121.174 119.914 0.174 0.000 2.261 71 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 71 V C 2.181 178.262 176.094 -0.022 0.000 1.047 71 V CA 2.009 64.282 62.300 -0.045 0.000 1.015 71 V CB -0.548 30.943 31.823 -0.554 0.000 0.642 71 V HN 0.090 nan 8.190 nan 0.000 0.446 72 D N 0.091 120.500 120.400 0.015 0.000 2.133 72 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 72 D C 2.066 178.370 176.300 0.006 0.000 0.997 72 D CA 1.686 55.697 54.000 0.018 0.000 0.840 72 D CB -0.166 40.661 40.800 0.045 0.000 0.947 72 D HN 0.403 nan 8.370 nan 0.000 0.452 73 A N 0.118 122.952 122.820 0.024 0.000 1.930 73 A HA 0.121 4.440 4.320 -0.001 0.000 0.217 73 A C 2.313 179.890 177.584 -0.012 0.000 1.175 73 A CA 1.893 53.934 52.037 0.006 0.000 0.627 73 A CB -0.866 18.144 19.000 0.016 0.000 0.815 73 A HN 0.311 nan 8.150 nan 0.000 0.443 74 A N -0.378 122.449 122.820 0.010 0.000 1.858 74 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 74 A C 2.224 179.772 177.584 -0.060 0.000 1.190 74 A CA 1.805 53.844 52.037 0.003 0.000 0.617 74 A CB -1.049 18.007 19.000 0.093 0.000 0.827 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 V N -0.050 119.818 119.914 -0.078 0.000 2.287 75 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 75 V C 2.656 178.644 176.094 -0.178 0.000 1.053 75 V CA 2.420 64.625 62.300 -0.158 0.000 1.027 75 V CB -0.822 30.937 31.823 -0.108 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.118 120.322 120.500 -0.101 0.000 2.115 76 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 76 R C 2.401 178.650 176.300 -0.086 0.000 1.111 76 R CA 1.230 57.280 56.100 -0.083 0.000 0.976 76 R CB -0.649 29.625 30.300 -0.045 0.000 0.870 76 R HN 0.613 nan 8.270 nan 0.000 0.445 77 G N 0.784 109.535 108.800 -0.081 0.000 2.394 77 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 77 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 77 G C 1.407 176.251 174.900 -0.093 0.000 1.165 77 G CA 0.323 45.380 45.100 -0.073 0.000 0.784 77 G HN 0.144 nan 8.290 nan 0.000 0.535 78 I N 0.582 121.069 120.570 -0.138 0.000 2.151 78 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 78 I C 2.652 178.662 176.117 -0.179 0.000 1.080 78 I CA 0.945 62.138 61.300 -0.180 0.000 1.339 78 I CB -0.173 37.618 38.000 -0.349 0.000 1.039 78 I HN 0.131 nan 8.210 nan 0.000 0.409 79 L N -0.138 120.960 121.223 -0.208 0.000 2.191 79 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 79 L C 2.420 179.248 176.870 -0.071 0.000 1.103 79 L CA 1.223 55.977 54.840 -0.143 0.000 0.769 79 L CB -0.518 41.459 42.059 -0.136 0.000 0.908 79 L HN 0.188 nan 8.230 nan 0.000 0.438 80 R N -0.792 119.670 120.500 -0.063 0.000 2.280 80 R HA 0.064 4.403 4.340 -0.001 0.000 0.195 80 R C 0.700 176.982 176.300 -0.030 0.000 0.935 80 R CA -0.144 55.933 56.100 -0.038 0.000 1.033 80 R CB 0.027 30.306 30.300 -0.035 0.000 0.964 80 R HN 0.223 nan 8.270 nan 0.000 0.489 81 N N 0.741 119.420 118.700 -0.035 0.000 2.422 81 N HA 0.083 4.822 4.740 -0.001 0.000 0.264 81 N C 0.361 175.865 175.510 -0.010 0.000 1.063 81 N CA 0.064 53.101 53.050 -0.023 0.000 0.959 81 N CB 1.716 40.187 38.487 -0.028 0.000 1.087 81 N HN 0.048 nan 8.380 nan 0.000 0.483 82 A N 4.227 127.044 122.820 -0.004 0.000 2.067 82 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 82 A C 1.912 179.502 177.584 0.009 0.000 1.158 82 A CA 1.317 53.355 52.037 0.003 0.000 0.661 82 A CB 0.043 19.044 19.000 0.003 0.000 0.801 82 A HN 0.697 nan 8.150 nan 0.000 0.452 83 K N -0.611 119.794 120.400 0.009 0.000 2.211 83 K HA 0.247 4.566 4.320 -0.001 0.000 0.201 83 K C 1.645 178.259 176.600 0.023 0.000 1.052 83 K CA 0.635 56.931 56.287 0.015 0.000 0.973 83 K CB -0.121 32.389 32.500 0.016 0.000 0.766 83 K HN 0.469 nan 8.250 nan 0.000 0.466 84 L N 0.324 121.558 121.223 0.019 0.000 2.127 84 L HA 0.025 4.364 4.340 -0.001 0.000 0.203 84 L C 2.361 179.271 176.870 0.065 0.000 1.080 84 L CA 0.778 55.637 54.840 0.032 0.000 0.768 84 L CB -0.361 41.701 42.059 0.005 0.000 0.924 84 L HN 0.067 nan 8.230 nan 0.000 0.444 85 K N 0.690 121.113 120.400 0.038 0.000 2.034 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 85 K C -0.471 176.196 176.600 0.113 0.000 1.051 85 K CA 2.017 58.340 56.287 0.061 0.000 0.931 85 K CB -0.902 31.614 32.500 0.027 0.000 0.715 85 K HN 0.173 nan 8.250 nan 0.000 0.446 86 P HA -0.127 nan 4.420 nan 0.000 0.216 86 P C 1.518 178.870 177.300 0.087 0.000 1.150 86 P CA 1.124 64.266 63.100 0.071 0.000 0.837 86 P CB -0.055 31.670 31.700 0.042 0.000 0.786 87 V N -1.214 118.758 119.914 0.098 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.523 178.702 176.094 0.143 0.000 1.045 87 V CA 1.595 63.955 62.300 0.101 0.000 1.024 87 V CB -1.617 30.258 31.823 0.086 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.599 121.929 120.300 0.050 0.000 2.128 88 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 88 Y C 2.411 178.341 175.900 0.050 0.000 1.154 88 Y CA 2.185 60.318 58.100 0.054 0.000 1.149 88 Y CB -0.260 38.221 38.460 0.036 0.000 0.976 88 Y HN 0.279 nan 8.280 nan 0.000 0.505 89 D N -0.773 119.739 120.400 0.187 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 89 D C 2.343 178.656 176.300 0.022 0.000 0.976 89 D CA 1.537 55.592 54.000 0.091 0.000 0.853 89 D CB -0.352 40.516 40.800 0.115 0.000 0.939 89 D HN 0.508 nan 8.370 nan 0.000 0.481 90 S N -0.645 115.077 115.700 0.036 0.000 2.470 90 S HA 0.034 4.503 4.470 -0.001 0.000 0.225 90 S C 1.057 175.684 174.600 0.046 0.000 1.006 90 S CA -0.151 58.073 58.200 0.040 0.000 0.934 90 S CB -0.094 63.137 63.200 0.050 0.000 0.778 90 S HN 0.081 nan 8.310 nan 0.000 0.517 91 L N 3.270 124.496 121.223 0.005 0.000 2.418 91 L HA 0.340 4.679 4.340 -0.001 0.000 0.265 91 L C 0.660 177.484 176.870 -0.077 0.000 1.143 91 L CA -0.834 54.009 54.840 0.006 0.000 0.809 91 L CB 0.429 42.474 42.059 -0.023 0.000 1.124 91 L HN 0.395 nan 8.230 nan 0.000 0.456 92 D N 1.346 121.710 120.400 -0.061 0.000 2.371 92 D HA 0.067 4.706 4.640 -0.001 0.000 0.242 92 D C 0.794 177.000 176.300 -0.156 0.000 1.218 92 D CA -0.054 53.886 54.000 -0.098 0.000 0.945 92 D CB 1.379 42.119 40.800 -0.100 0.000 1.137 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 A N 0.895 123.640 122.820 -0.126 0.000 1.908 93 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 93 A C 2.401 179.897 177.584 -0.147 0.000 1.181 93 A CA 1.758 53.730 52.037 -0.107 0.000 0.627 93 A CB -0.924 18.059 19.000 -0.029 0.000 0.818 93 A HN 0.456 nan 8.150 nan 0.000 0.445 94 V N -0.055 119.710 119.914 -0.248 0.000 2.270 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 94 V C 2.604 178.386 176.094 -0.519 0.000 1.043 94 V CA 2.228 64.220 62.300 -0.515 0.000 1.014 94 V CB -0.865 30.502 31.823 -0.761 0.000 0.645 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.254 120.007 120.500 -0.400 0.000 2.120 95 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 95 R C 2.509 178.690 176.300 -0.197 0.000 1.123 95 R CA 1.316 57.231 56.100 -0.307 0.000 0.975 95 R CB -0.374 29.830 30.300 -0.161 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N -0.004 120.376 120.500 -0.201 0.000 2.091 96 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 96 R C 2.428 178.697 176.300 -0.052 0.000 1.136 96 R CA 1.657 57.645 56.100 -0.188 0.000 0.959 96 R CB -0.520 29.539 30.300 -0.401 0.000 0.856 96 R HN 0.277 nan 8.270 nan 0.000 0.437 97 C N 0.003 119.233 119.300 -0.116 0.000 2.413 97 C HA -0.131 4.328 4.460 -0.001 0.000 0.276 97 C C 2.933 177.830 174.990 -0.156 0.000 1.248 97 C CA 0.861 59.834 59.018 -0.074 0.000 1.742 97 C CB -1.034 26.731 27.740 0.042 0.000 2.017 97 C HN 0.611 nan 8.230 nan 0.000 0.481 98 A N -0.280 122.312 122.820 -0.381 0.000 1.972 98 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 98 A C 2.028 179.420 177.584 -0.320 0.000 1.169 98 A CA 1.546 53.228 52.037 -0.592 0.000 0.635 98 A CB -0.523 17.586 19.000 -1.485 0.000 0.810 98 A HN 0.513 nan 8.150 nan 0.000 0.446 99 L N -0.097 121.108 121.223 -0.030 0.000 2.044 99 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 99 L C 2.237 179.173 176.870 0.109 0.000 1.075 99 L CA 1.591 56.563 54.840 0.221 0.000 0.747 99 L CB -0.402 41.856 42.059 0.331 0.000 0.903 99 L HN 0.426 nan 8.230 nan 0.000 0.435 100 I N -0.302 120.326 120.570 0.098 0.000 2.264 100 I HA -0.359 3.810 4.170 -0.001 0.000 0.248 100 I C 2.263 178.418 176.117 0.064 0.000 1.111 100 I CA 1.884 63.224 61.300 0.068 0.000 1.382 100 I CB -0.535 37.490 38.000 0.043 0.000 1.060 100 I HN 0.463 nan 8.210 nan 0.000 0.418 101 N N 0.780 119.500 118.700 0.033 0.000 2.084 101 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 101 N C 2.069 177.654 175.510 0.125 0.000 1.030 101 N CA 1.203 54.297 53.050 0.074 0.000 0.849 101 N CB -0.007 38.515 38.487 0.058 0.000 1.012 101 N HN 0.167 nan 8.380 nan 0.000 0.423 102 M N -0.148 119.472 119.600 0.033 0.000 2.108 102 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 102 M C 2.059 178.298 176.300 -0.103 0.000 1.066 102 M CA 1.180 56.403 55.300 -0.129 0.000 1.107 102 M CB -0.267 32.127 32.600 -0.343 0.000 1.356 102 M HN 0.081 nan 8.290 nan 0.000 0.406 103 V N -0.118 119.776 119.914 -0.034 0.000 2.343 103 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 103 V C 2.132 178.257 176.094 0.051 0.000 1.051 103 V CA 1.924 64.214 62.300 -0.017 0.000 1.036 103 V CB -0.782 31.036 31.823 -0.009 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 F N 0.504 120.440 119.950 -0.023 0.000 2.134 104 F HA -0.233 4.292 4.527 -0.002 0.000 0.299 104 F C 2.581 178.401 175.800 0.032 0.000 1.097 104 F CA 2.362 60.372 58.000 0.016 0.000 1.264 104 F CB -0.137 38.893 39.000 0.049 0.000 1.001 104 F HN 0.118 nan 8.300 nan 0.000 0.479 105 Q N -0.095 119.864 119.800 0.265 0.000 2.096 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.197 105 Q C 2.023 178.059 176.000 0.060 0.000 0.964 105 Q CA 1.811 57.732 55.803 0.196 0.000 0.838 105 Q CB -0.032 28.855 28.738 0.249 0.000 0.906 105 Q HN 0.643 nan 8.270 nan 0.000 0.444 106 M N -2.747 116.846 119.600 -0.012 0.000 2.331 106 M HA 0.376 4.855 4.480 -0.001 0.000 0.266 106 M C 0.428 176.695 176.300 -0.055 0.000 1.055 106 M CA 0.675 55.951 55.300 -0.040 0.000 1.048 106 M CB 1.444 33.978 32.600 -0.111 0.000 1.460 106 M HN 0.072 nan 8.290 nan 0.000 0.519 107 G N 1.715 110.472 108.800 -0.072 0.000 2.712 107 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 107 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 107 G C -0.179 174.681 174.900 -0.067 0.000 1.321 107 G CA -0.035 45.022 45.100 -0.071 0.000 0.813 107 G HN 0.483 nan 8.290 nan 0.000 0.599 108 E N -0.283 119.883 120.200 -0.057 0.000 2.070 108 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 108 E C 2.726 179.305 176.600 -0.035 0.000 1.004 108 E CA 2.090 58.461 56.400 -0.048 0.000 0.805 108 E CB -0.115 29.560 29.700 -0.041 0.000 0.744 108 E HN 0.630 nan 8.360 nan 0.000 0.451 109 T N -0.280 114.258 114.554 -0.026 0.000 2.674 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 109 T C 1.799 176.509 174.700 0.016 0.000 1.039 109 T CA 1.297 63.394 62.100 -0.005 0.000 1.150 109 T CB -0.659 68.205 68.868 -0.006 0.000 0.864 109 T HN 0.372 nan 8.240 nan 0.000 0.427 110 G N 1.014 109.819 108.800 0.009 0.000 2.446 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G C 1.709 176.638 174.900 0.048 0.000 1.168 110 G CA 1.053 46.183 45.100 0.049 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.551 111 V N 1.514 121.363 119.914 -0.110 0.000 2.427 111 V HA -0.061 4.058 4.120 -0.001 0.000 0.248 111 V C 3.275 179.355 176.094 -0.024 0.000 1.051 111 V CA 1.751 63.902 62.300 -0.248 0.000 1.048 111 V CB -0.798 30.861 31.823 -0.274 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 A N 0.616 123.444 122.820 0.015 0.000 2.125 112 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 112 A C 2.227 179.865 177.584 0.091 0.000 1.156 112 A CA 1.588 53.651 52.037 0.043 0.000 0.671 112 A CB -0.819 18.193 19.000 0.020 0.000 0.794 112 A HN 0.560 nan 8.150 nan 0.000 0.459 113 G N -2.108 106.785 108.800 0.154 0.000 2.712 113 G HA2 0.125 4.084 3.960 -0.001 0.000 0.212 113 G HA3 0.125 4.084 3.960 -0.001 0.000 0.212 113 G C 0.494 175.511 174.900 0.195 0.000 1.142 113 G CA -0.116 45.080 45.100 0.159 0.000 0.789 113 G HN 0.456 nan 8.290 nan 0.000 0.535 114 F N 2.053 121.985 119.950 -0.031 0.000 2.733 114 F HA 0.177 4.703 4.527 -0.003 0.000 0.344 114 F C 2.004 177.784 175.800 -0.032 0.000 1.179 114 F CA -0.557 57.425 58.000 -0.030 0.000 1.316 114 F CB 0.083 39.051 39.000 -0.054 0.000 1.577 114 F HN -0.046 nan 8.300 nan 0.000 0.591 115 T N -0.044 114.562 114.554 0.088 0.000 2.592 115 T HA -0.282 4.067 4.350 -0.001 0.000 0.267 115 T C 1.993 176.707 174.700 0.023 0.000 1.060 115 T CA 1.881 64.005 62.100 0.041 0.000 1.167 115 T CB -0.114 68.760 68.868 0.011 0.000 0.863 115 T HN 0.429 nan 8.240 nan 0.000 0.431 116 N N 0.820 119.522 118.700 0.003 0.000 2.188 116 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 116 N C 2.189 177.698 175.510 -0.003 0.000 1.018 116 N CA 1.049 54.093 53.050 -0.010 0.000 0.858 116 N CB -0.408 38.063 38.487 -0.027 0.000 0.989 116 N HN 0.317 nan 8.380 nan 0.000 0.426 117 S N 1.555 117.272 115.700 0.029 0.000 2.368 117 S HA 0.061 4.530 4.470 -0.001 0.000 0.224 117 S C 2.206 176.793 174.600 -0.021 0.000 1.029 117 S CA 0.474 58.689 58.200 0.024 0.000 0.988 117 S CB -0.228 63.035 63.200 0.105 0.000 0.838 117 S HN 0.224 nan 8.310 nan 0.000 0.462 118 L N 1.058 122.285 121.223 0.007 0.000 2.012 118 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 118 L C 2.954 179.808 176.870 -0.028 0.000 1.073 118 L CA 1.260 56.092 54.840 -0.013 0.000 0.748 118 L CB -0.499 41.572 42.059 0.021 0.000 0.891 118 L HN 0.242 nan 8.230 nan 0.000 0.431 119 R N 0.120 120.606 120.500 -0.024 0.000 2.080 119 R HA -0.180 4.160 4.340 -0.001 0.000 0.236 119 R C 2.263 178.522 176.300 -0.069 0.000 1.137 119 R CA 1.862 57.939 56.100 -0.038 0.000 0.943 119 R CB -0.382 29.901 30.300 -0.030 0.000 0.846 119 R HN 0.354 nan 8.270 nan 0.000 0.431 120 M N 0.311 119.866 119.600 -0.075 0.000 2.159 120 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 120 M C 2.315 178.516 176.300 -0.165 0.000 1.063 120 M CA 1.444 56.676 55.300 -0.113 0.000 1.110 120 M CB -0.178 32.372 32.600 -0.083 0.000 1.374 120 M HN 0.127 nan 8.290 nan 0.000 0.411 121 L N -0.625 120.527 121.223 -0.118 0.000 2.056 121 L HA -0.232 4.107 4.340 -0.001 0.000 0.207 121 L C 2.615 179.423 176.870 -0.103 0.000 1.078 121 L CA 1.289 56.084 54.840 -0.074 0.000 0.749 121 L CB -0.692 41.333 42.059 -0.056 0.000 0.901 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 Q N -0.122 119.632 119.800 -0.075 0.000 2.135 122 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 122 Q C 2.101 178.025 176.000 -0.127 0.000 0.981 122 Q CA 1.619 57.386 55.803 -0.060 0.000 0.856 122 Q CB -0.012 28.705 28.738 -0.036 0.000 0.902 122 Q HN 0.585 nan 8.270 nan 0.000 0.425 123 Q N -0.067 119.622 119.800 -0.186 0.000 2.472 123 Q HA -0.037 4.302 4.340 -0.001 0.000 0.208 123 Q C -0.306 175.465 176.000 -0.381 0.000 0.958 123 Q CA 0.303 55.972 55.803 -0.223 0.000 0.932 123 Q CB 0.304 28.933 28.738 -0.181 0.000 1.007 123 Q HN 0.175 nan 8.270 nan 0.000 0.508 124 K N 0.158 120.161 120.400 -0.662 0.000 3.167 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.272 124 K C -0.815 174.978 176.600 -1.344 0.000 1.137 124 K CA 0.496 55.938 56.287 -1.409 0.000 0.800 124 K CB -1.426 30.551 32.500 -0.872 0.000 1.253 124 K HN 0.247 nan 8.250 nan 0.000 0.497 125 R N 0.343 120.354 120.500 -0.815 0.000 3.070 125 R HA 0.119 4.458 4.340 -0.001 0.000 0.252 125 R C 0.700 176.844 176.300 -0.260 0.000 1.370 125 R CA -0.395 55.433 56.100 -0.453 0.000 1.482 125 R CB -0.132 30.022 30.300 -0.244 0.000 1.220 125 R HN 0.285 nan 8.270 nan 0.000 0.622 126 W N 0.829 122.126 121.300 -0.005 0.000 2.335 126 W HA -0.179 4.481 4.660 -0.000 0.000 0.311 126 W C 1.079 177.608 176.519 0.016 0.000 1.213 126 W CA 0.627 57.978 57.345 0.010 0.000 1.274 126 W CB -0.062 29.416 29.460 0.029 0.000 1.148 126 W HN 0.409 nan 8.180 nan 0.000 0.498 127 D N 0.130 120.661 120.400 0.218 0.000 2.144 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 127 D C 1.782 178.128 176.300 0.077 0.000 0.978 127 D CA 1.577 55.656 54.000 0.131 0.000 0.833 127 D CB -0.226 40.630 40.800 0.092 0.000 0.961 127 D HN 0.149 nan 8.370 nan 0.000 0.470 128 E N 0.614 120.836 120.200 0.037 0.000 2.072 128 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 128 E C 2.034 178.644 176.600 0.017 0.000 0.985 128 E CA 1.144 57.549 56.400 0.009 0.000 0.801 128 E CB -0.290 29.395 29.700 -0.024 0.000 0.750 128 E HN 0.241 nan 8.360 nan 0.000 0.452 129 A N 1.173 124.008 122.820 0.026 0.000 1.933 129 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 129 A C 2.373 179.997 177.584 0.068 0.000 1.175 129 A CA 1.795 53.848 52.037 0.026 0.000 0.628 129 A CB -0.844 18.158 19.000 0.002 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.651 122.235 122.820 0.110 0.000 1.902 130 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 130 A C 2.235 179.859 177.584 0.066 0.000 1.181 130 A CA 1.731 53.847 52.037 0.132 0.000 0.623 130 A CB -0.864 18.224 19.000 0.147 0.000 0.818 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 V N 1.006 120.940 119.914 0.033 0.000 2.295 131 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 131 V C 2.514 178.594 176.094 -0.023 0.000 1.049 131 V CA 2.175 64.467 62.300 -0.012 0.000 1.024 131 V CB -0.868 30.950 31.823 -0.008 0.000 0.648 131 V HN 0.745 nan 8.190 nan 0.000 0.447 132 N N 0.097 118.801 118.700 0.007 0.000 2.120 132 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 132 N C 1.919 177.462 175.510 0.055 0.000 1.024 132 N CA 1.475 54.531 53.050 0.010 0.000 0.852 132 N CB -0.090 38.403 38.487 0.011 0.000 1.003 132 N HN 0.413 nan 8.380 nan 0.000 0.424 133 L N 0.824 122.129 121.223 0.138 0.000 2.127 133 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 133 L C 2.462 179.508 176.870 0.293 0.000 1.089 133 L CA 1.148 56.190 54.840 0.336 0.000 0.757 133 L CB -0.348 41.977 42.059 0.443 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.869 121.949 122.820 -0.004 0.000 2.119 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 134 A C 1.419 178.826 177.584 -0.296 0.000 1.153 134 A CA 0.735 52.514 52.037 -0.431 0.000 0.692 134 A CB -0.192 18.265 19.000 -0.905 0.000 0.799 134 A HN 0.093 nan 8.150 nan 0.000 0.458 135 K N 1.653 121.998 120.400 -0.092 0.000 2.502 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.244 135 K C -0.608 176.001 176.600 0.016 0.000 1.249 135 K CA 0.337 56.599 56.287 -0.041 0.000 1.193 135 K CB -0.152 32.319 32.500 -0.047 0.000 1.674 135 K HN 0.495 nan 8.250 nan 0.000 0.302 136 S N -1.714 114.055 115.700 0.116 0.000 2.570 136 S HA 0.350 4.819 4.470 -0.001 0.000 0.270 136 S C 0.559 175.303 174.600 0.240 0.000 1.149 136 S CA -1.177 57.119 58.200 0.159 0.000 0.837 136 S CB 1.623 65.019 63.200 0.327 0.000 1.124 136 S HN 0.357 nan 8.310 nan 0.000 0.465 137 R N -0.216 120.411 120.500 0.211 0.000 2.091 137 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 137 R C 1.912 178.391 176.300 0.299 0.000 1.136 137 R CA 2.125 58.350 56.100 0.209 0.000 0.959 137 R CB -0.512 29.892 30.300 0.173 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.437 138 W N 0.695 122.128 121.300 0.221 0.000 2.290 138 W HA -0.340 4.320 4.660 -0.000 0.000 0.323 138 W C 1.919 178.573 176.519 0.225 0.000 1.260 138 W CA 2.181 59.673 57.345 0.244 0.000 1.266 138 W CB -1.010 28.662 29.460 0.352 0.000 1.149 138 W HN 0.239 nan 8.180 nan 0.000 0.482 139 Y N 1.397 121.713 120.300 0.027 0.000 2.220 139 Y HA -0.167 4.382 4.550 -0.001 0.000 0.291 139 Y C 2.191 178.014 175.900 -0.128 0.000 1.129 139 Y CA 2.627 60.579 58.100 -0.247 0.000 1.161 139 Y CB -0.921 37.487 38.460 -0.087 0.000 0.997 139 Y HN 0.017 nan 8.280 nan 0.000 0.522 140 N N -0.429 118.354 118.700 0.139 0.000 2.166 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 140 N C 1.627 177.110 175.510 -0.045 0.000 1.019 140 N CA 1.336 54.412 53.050 0.044 0.000 0.856 140 N CB -0.152 38.403 38.487 0.114 0.000 0.993 140 N HN 0.261 nan 8.380 nan 0.000 0.426 141 Q N -0.435 119.357 119.800 -0.014 0.000 2.163 141 Q HA 0.097 4.436 4.340 -0.001 0.000 0.198 141 Q C 0.191 176.147 176.000 -0.073 0.000 0.954 141 Q CA 0.980 56.773 55.803 -0.017 0.000 0.851 141 Q CB 0.207 28.977 28.738 0.053 0.000 0.928 141 Q HN 0.441 nan 8.270 nan 0.000 0.459 142 T N -2.860 111.606 114.554 -0.147 0.000 3.542 142 T HA 0.318 4.667 4.350 -0.001 0.000 0.276 142 T C -2.347 172.129 174.700 -0.373 0.000 1.412 142 T CA -1.500 60.488 62.100 -0.187 0.000 1.664 142 T CB 1.198 70.014 68.868 -0.087 0.000 0.863 142 T HN -0.050 nan 8.240 nan 0.000 0.661 143 P HA -0.117 nan 4.420 nan 0.000 0.216 143 P C 1.169 178.180 177.300 -0.481 0.000 1.153 143 P CA 1.186 63.874 63.100 -0.688 0.000 0.848 143 P CB 0.104 31.432 31.700 -0.621 0.000 0.787 144 N N -0.396 118.131 118.700 -0.288 0.000 2.084 144 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 144 N C 2.139 177.542 175.510 -0.179 0.000 1.030 144 N CA 0.741 53.670 53.050 -0.201 0.000 0.849 144 N CB -0.357 38.046 38.487 -0.140 0.000 1.012 144 N HN 0.074 nan 8.380 nan 0.000 0.423 145 R N 1.170 121.578 120.500 -0.153 0.000 2.073 145 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 145 R C 2.200 178.425 176.300 -0.125 0.000 1.134 145 R CA 1.390 57.444 56.100 -0.078 0.000 0.952 145 R CB -0.256 30.054 30.300 0.016 0.000 0.850 145 R HN 0.169 nan 8.270 nan 0.000 0.433 146 A N 2.356 124.931 122.820 -0.408 0.000 1.908 146 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 146 A C 2.076 179.506 177.584 -0.256 0.000 1.181 146 A CA 1.974 53.545 52.037 -0.776 0.000 0.627 146 A CB -0.681 17.523 19.000 -1.328 0.000 0.818 146 A HN 0.579 nan 8.150 nan 0.000 0.445 147 K N -0.537 119.763 120.400 -0.166 0.000 2.148 147 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 147 K C 2.021 178.620 176.600 -0.001 0.000 1.050 147 K CA 1.301 57.585 56.287 -0.004 0.000 0.942 147 K CB -0.308 32.203 32.500 0.019 0.000 0.724 147 K HN 0.429 nan 8.250 nan 0.000 0.446 148 R N 0.754 121.216 120.500 -0.063 0.000 2.066 148 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 148 R C 2.428 178.779 176.300 0.086 0.000 1.131 148 R CA 1.487 57.519 56.100 -0.112 0.000 0.955 148 R CB -0.364 29.723 30.300 -0.355 0.000 0.851 148 R HN 0.056 nan 8.270 nan 0.000 0.432 149 V N 1.347 121.371 119.914 0.184 0.000 2.358 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 149 V C 2.273 178.493 176.094 0.210 0.000 1.047 149 V CA 1.644 64.084 62.300 0.233 0.000 1.035 149 V CB -0.371 31.711 31.823 0.431 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N 0.038 120.805 120.570 0.329 0.000 2.208 150 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 150 I C 2.552 178.814 176.117 0.243 0.000 1.097 150 I CA 1.898 63.428 61.300 0.383 0.000 1.363 150 I CB -0.626 37.564 38.000 0.317 0.000 1.051 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.064 114.571 114.554 0.135 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.877 176.592 174.700 0.025 0.000 1.044 151 T CA 1.945 64.089 62.100 0.074 0.000 1.139 151 T CB -0.297 68.594 68.868 0.038 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.309 115.859 114.554 -0.007 0.000 2.788 152 T HA 0.006 4.355 4.350 -0.001 0.000 0.268 152 T C 1.575 176.134 174.700 -0.235 0.000 1.044 152 T CA 1.013 63.012 62.100 -0.168 0.000 1.139 152 T CB -0.473 68.260 68.868 -0.226 0.000 0.867 152 T HN 0.408 nan 8.240 nan 0.000 0.454 153 F N 0.758 120.650 119.950 -0.097 0.000 2.206 153 F HA 0.065 4.592 4.527 -0.001 0.000 0.298 153 F C 2.814 178.501 175.800 -0.188 0.000 1.090 153 F CA 0.531 58.450 58.000 -0.135 0.000 1.323 153 F CB -0.016 39.014 39.000 0.051 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.131 120.712 120.500 0.135 0.000 2.066 154 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 154 R C 2.287 178.531 176.300 -0.092 0.000 1.131 154 R CA 2.053 58.205 56.100 0.085 0.000 0.955 154 R CB -0.406 29.962 30.300 0.114 0.000 0.851 154 R HN 0.344 nan 8.270 nan 0.000 0.432 155 T N -4.497 109.978 114.554 -0.131 0.000 3.010 155 T HA 0.165 4.514 4.350 -0.001 0.000 0.252 155 T C 1.452 175.983 174.700 -0.282 0.000 1.047 155 T CA 0.817 62.819 62.100 -0.163 0.000 1.140 155 T CB 0.427 69.237 68.868 -0.096 0.000 0.885 155 T HN 0.396 nan 8.240 nan 0.000 0.464 156 G N 2.220 110.800 108.800 -0.367 0.000 2.176 156 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.253 156 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.253 156 G C -0.277 174.392 174.900 -0.385 0.000 0.979 156 G CA 0.421 45.265 45.100 -0.427 0.000 0.641 156 G HN 1.016 nan 8.290 nan 0.000 0.530 157 D N -2.151 118.051 120.400 -0.330 0.000 2.614 157 D HA 0.581 5.220 4.640 -0.001 0.000 0.264 157 D C 0.220 176.366 176.300 -0.258 0.000 1.092 157 D CA -1.338 52.491 54.000 -0.286 0.000 1.071 157 D CB 0.020 40.766 40.800 -0.089 0.000 1.443 157 D HN 0.096 nan 8.370 nan 0.000 0.528 158 W N -0.204 121.100 121.300 0.006 0.000 3.305 158 W HA 0.222 4.882 4.660 -0.001 0.000 0.392 158 W C 0.518 177.098 176.519 0.103 0.000 1.121 158 W CA -0.461 56.924 57.345 0.065 0.000 1.909 158 W CB 0.390 29.867 29.460 0.029 0.000 1.065 158 W HN 0.255 nan 8.180 nan 0.000 0.714 159 D N 0.773 121.312 120.400 0.231 0.000 2.182 159 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 159 D C 2.215 178.589 176.300 0.122 0.000 0.986 159 D CA 1.504 55.596 54.000 0.153 0.000 0.847 159 D CB -0.469 40.377 40.800 0.077 0.000 0.942 159 D HN 0.213 nan 8.370 nan 0.000 0.467 160 A N -0.354 122.531 122.820 0.109 0.000 2.125 160 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 160 A C 1.347 178.795 177.584 -0.227 0.000 1.156 160 A CA 0.906 52.902 52.037 -0.069 0.000 0.671 160 A CB -0.580 18.343 19.000 -0.129 0.000 0.794 160 A HN 0.277 nan 8.150 nan 0.000 0.459 161 Y N -1.852 118.518 120.300 0.117 0.000 2.458 161 Y HA 0.199 4.748 4.550 -0.002 0.000 0.256 161 Y C 2.009 177.935 175.900 0.043 0.000 1.159 161 Y CA 0.350 58.504 58.100 0.090 0.000 1.261 161 Y CB 0.492 39.034 38.460 0.136 0.000 1.119 161 Y HN 0.058 nan 8.280 nan 0.000 0.524 162 K N 0.587 121.078 120.400 0.151 0.000 2.116 162 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 162 K C 1.529 178.156 176.600 0.044 0.000 1.052 162 K CA 0.843 57.183 56.287 0.089 0.000 0.952 162 K CB -0.245 32.302 32.500 0.079 0.000 0.729 162 K HN 0.213 nan 8.250 nan 0.000 0.446 163 N N 0.511 119.226 118.700 0.025 0.000 2.006 163 N HA -0.150 4.589 4.740 -0.001 0.000 0.196 163 N C 0.604 176.113 175.510 -0.001 0.000 1.057 163 N CA 0.806 53.855 53.050 -0.001 0.000 0.853 163 N CB -0.522 37.950 38.487 -0.025 0.000 1.051 163 N HN -0.008 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.218 121.223 -0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.842 54.840 0.003 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502