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 180l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYEIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.915 176.300 -0.642 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.277 32.600 -2.205 0.000 1.302 2 N N 1.589 119.961 118.700 -0.547 0.000 2.902 2 N HA 0.468 5.209 4.740 0.001 0.000 0.268 2 N C -0.039 175.355 175.510 -0.193 0.000 1.450 2 N CA -0.800 52.148 53.050 -0.170 0.000 0.819 2 N CB 0.498 39.012 38.487 0.044 0.000 1.540 2 N HN 0.658 nan 8.380 nan 0.000 0.545 3 I N -0.421 120.121 120.570 -0.048 0.000 2.194 3 I HA -0.124 4.046 4.170 0.001 0.000 0.246 3 I C 1.090 177.039 176.117 -0.280 0.000 1.093 3 I CA 1.610 62.800 61.300 -0.183 0.000 1.355 3 I CB -0.397 37.434 38.000 -0.282 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.658 120.573 119.950 -0.058 0.000 2.186 4 F HA -0.121 4.406 4.527 0.000 0.000 0.299 4 F C 2.476 178.310 175.800 0.056 0.000 1.090 4 F CA 1.574 59.601 58.000 0.045 0.000 1.307 4 F CB -0.655 38.362 39.000 0.028 0.000 1.019 4 F HN 0.098 nan 8.300 nan 0.000 0.489 5 E N -0.139 120.099 120.200 0.064 0.000 2.072 5 E HA -0.210 4.140 4.350 0.001 0.000 0.190 5 E C 2.223 178.741 176.600 -0.137 0.000 0.982 5 E CA 0.977 57.341 56.400 -0.060 0.000 0.803 5 E CB -0.228 29.353 29.700 -0.198 0.000 0.755 5 E HN 0.345 nan 8.360 nan 0.000 0.453 6 M N 0.572 120.008 119.600 -0.272 0.000 2.082 6 M HA -0.229 4.251 4.480 0.001 0.000 0.258 6 M C 1.979 178.210 176.300 -0.114 0.000 1.069 6 M CA 1.596 56.685 55.300 -0.352 0.000 1.102 6 M CB -0.031 32.348 32.600 -0.369 0.000 1.336 6 M HN 0.156 nan 8.290 nan 0.000 0.404 7 L N -0.540 120.629 121.223 -0.090 0.000 2.093 7 L HA -0.194 4.146 4.340 0.001 0.000 0.208 7 L C 2.619 179.435 176.870 -0.090 0.000 1.085 7 L CA 1.212 55.993 54.840 -0.098 0.000 0.755 7 L CB -0.607 41.322 42.059 -0.217 0.000 0.904 7 L HN 0.341 nan 8.230 nan 0.000 0.435 8 R N 0.714 121.164 120.500 -0.083 0.000 2.120 8 R HA -0.142 4.198 4.340 0.001 0.000 0.234 8 R C 2.040 178.295 176.300 -0.074 0.000 1.123 8 R CA 1.479 57.475 56.100 -0.174 0.000 0.975 8 R CB -0.344 29.866 30.300 -0.150 0.000 0.866 8 R HN 0.276 nan 8.270 nan 0.000 0.446 9 I N 0.242 120.812 120.570 -0.001 0.000 2.286 9 I HA -0.196 3.974 4.170 0.001 0.000 0.245 9 I C 1.324 177.491 176.117 0.082 0.000 1.104 9 I CA 1.314 62.650 61.300 0.060 0.000 1.397 9 I CB -0.139 37.961 38.000 0.168 0.000 1.072 9 I HN 0.192 nan 8.210 nan 0.000 0.417 10 D N 0.246 120.719 120.400 0.121 0.000 2.234 10 D HA -0.097 4.543 4.640 0.001 0.000 0.205 10 D C 1.979 178.330 176.300 0.085 0.000 0.962 10 D CA 0.924 54.999 54.000 0.126 0.000 0.855 10 D CB 0.050 40.962 40.800 0.187 0.000 0.951 10 D HN 0.334 nan 8.370 nan 0.000 0.500 11 E N 0.197 120.426 120.200 0.050 0.000 2.307 11 E HA 0.219 4.570 4.350 0.001 0.000 0.195 11 E C 1.352 177.976 176.600 0.039 0.000 0.975 11 E CA 0.396 56.848 56.400 0.087 0.000 0.878 11 E CB 0.814 30.587 29.700 0.122 0.000 0.845 11 E HN 0.176 nan 8.360 nan 0.000 0.488 12 G N 1.542 110.326 108.800 -0.028 0.000 2.782 12 G HA2 -0.189 3.772 3.960 0.001 0.000 0.228 12 G HA3 -0.189 3.772 3.960 0.001 0.000 0.228 12 G C -1.052 173.800 174.900 -0.081 0.000 1.372 12 G CA -0.179 44.885 45.100 -0.059 0.000 0.862 12 G HN 0.173 nan 8.290 nan 0.000 0.547 13 L N -0.302 120.864 121.223 -0.095 0.000 2.470 13 L HA 0.906 5.247 4.340 0.001 0.000 0.268 13 L C -0.205 176.612 176.870 -0.088 0.000 0.964 13 L CA -0.629 54.166 54.840 -0.076 0.000 0.839 13 L CB 1.850 43.862 42.059 -0.078 0.000 1.276 13 L HN 0.864 nan 8.230 nan 0.000 0.403 14 R N 4.765 125.236 120.500 -0.048 0.000 2.564 14 R HA 0.484 4.824 4.340 0.001 0.000 0.284 14 R C 0.021 176.361 176.300 0.066 0.000 1.031 14 R CA -0.686 55.377 56.100 -0.063 0.000 0.904 14 R CB 1.906 32.026 30.300 -0.300 0.000 1.199 14 R HN 0.747 nan 8.270 nan 0.000 0.443 15 L N 1.149 122.402 121.223 0.051 0.000 2.558 15 L HA 0.210 4.551 4.340 0.001 0.000 0.225 15 L C 0.721 177.648 176.870 0.095 0.000 1.128 15 L CA 0.751 55.633 54.840 0.070 0.000 0.868 15 L CB -0.039 42.042 42.059 0.037 0.000 1.006 15 L HN 0.323 nan 8.230 nan 0.000 0.454 16 K N 0.827 121.304 120.400 0.127 0.000 2.318 16 K HA 0.435 4.755 4.320 0.001 0.000 0.249 16 K C -0.335 176.402 176.600 0.229 0.000 0.942 16 K CA -0.818 55.550 56.287 0.134 0.000 0.808 16 K CB 1.957 34.518 32.500 0.101 0.000 1.189 16 K HN -0.156 nan 8.250 nan 0.000 0.428 17 I N 4.938 125.612 120.570 0.173 0.000 2.826 17 I HA -0.103 4.068 4.170 0.001 0.000 0.295 17 I C -0.180 176.116 176.117 0.298 0.000 1.213 17 I CA 0.542 61.953 61.300 0.185 0.000 1.436 17 I CB -0.213 37.825 38.000 0.063 0.000 1.348 17 I HN 0.558 nan 8.210 nan 0.000 0.570 18 Y N 4.578 125.002 120.300 0.206 0.000 2.669 18 Y HA 0.684 5.235 4.550 0.001 0.000 0.335 18 Y C -1.070 174.939 175.900 0.182 0.000 1.116 18 Y CA -1.665 56.545 58.100 0.183 0.000 1.081 18 Y CB 0.882 39.403 38.460 0.103 0.000 1.297 18 Y HN 0.257 nan 8.280 nan 0.000 0.484 19 K N 1.869 122.292 120.400 0.038 0.000 2.159 19 K HA 0.248 4.568 4.320 0.001 0.000 0.266 19 K C -1.005 175.586 176.600 -0.014 0.000 0.975 19 K CA -0.878 55.297 56.287 -0.186 0.000 0.865 19 K CB 1.120 33.459 32.500 -0.269 0.000 1.087 19 K HN 0.827 nan 8.250 nan 0.000 0.446 20 D N 0.210 120.572 120.400 -0.063 0.000 2.447 20 D HA -0.074 4.566 4.640 0.001 0.000 0.265 20 D C 1.165 177.484 176.300 0.031 0.000 1.250 20 D CA -0.339 53.710 54.000 0.081 0.000 1.046 20 D CB 0.181 41.042 40.800 0.103 0.000 1.095 20 D HN 0.550 nan 8.370 nan 0.000 0.555 21 T N -2.854 111.734 114.554 0.056 0.000 2.977 21 T HA -0.123 4.228 4.350 0.001 0.000 0.271 21 T C 0.959 175.633 174.700 -0.044 0.000 1.105 21 T CA 0.775 62.881 62.100 0.010 0.000 1.116 21 T CB -0.260 68.623 68.868 0.025 0.000 0.878 21 T HN 0.333 nan 8.240 nan 0.000 0.509 22 E N 0.715 120.885 120.200 -0.050 0.000 2.489 22 E HA 0.244 4.594 4.350 0.001 0.000 0.193 22 E C 1.659 177.952 176.600 -0.510 0.000 1.057 22 E CA 0.575 56.868 56.400 -0.178 0.000 0.866 22 E CB -0.032 29.677 29.700 0.016 0.000 0.916 22 E HN 0.753 nan 8.360 nan 0.000 0.500 23 G N 0.749 109.305 108.800 -0.407 0.000 2.157 23 G HA2 -0.275 3.686 3.960 0.001 0.000 0.239 23 G HA3 -0.275 3.686 3.960 0.001 0.000 0.239 23 G C -0.148 174.373 174.900 -0.632 0.000 0.982 23 G CA 0.070 44.862 45.100 -0.512 0.000 0.650 23 G HN 0.184 nan 8.290 nan 0.000 0.527 24 Y N -0.582 119.585 120.300 -0.223 0.000 2.403 24 Y HA 0.674 5.225 4.550 0.001 0.000 0.323 24 Y C 0.595 176.295 175.900 -0.334 0.000 1.226 24 Y CA -1.381 56.577 58.100 -0.238 0.000 1.235 24 Y CB 0.614 39.006 38.460 -0.114 0.000 1.248 24 Y HN 0.126 nan 8.280 nan 0.000 0.489 25 Y N 1.182 121.524 120.300 0.070 0.000 2.336 25 Y HA 0.399 4.949 4.550 0.001 0.000 0.335 25 Y C 0.104 175.920 175.900 -0.140 0.000 1.046 25 Y CA -0.356 57.704 58.100 -0.067 0.000 1.198 25 Y CB 0.708 39.147 38.460 -0.036 0.000 1.182 25 Y HN 0.582 nan 8.280 nan 0.000 0.502 26 E N 2.175 122.275 120.200 -0.166 0.000 2.459 26 E HA 0.740 5.090 4.350 0.001 0.000 0.275 26 E C -1.464 175.007 176.600 -0.215 0.000 0.987 26 E CA -0.929 55.340 56.400 -0.219 0.000 0.828 26 E CB 3.105 32.571 29.700 -0.391 0.000 1.428 26 E HN 0.527 nan 8.360 nan 0.000 0.457 27 I N -0.806 119.812 120.570 0.081 0.000 3.149 27 I HA 0.525 4.695 4.170 0.001 0.000 0.310 27 I C 0.114 176.433 176.117 0.337 0.000 1.343 27 I CA 0.185 61.651 61.300 0.278 0.000 0.955 27 I CB 1.711 39.830 38.000 0.198 0.000 1.309 27 I HN 0.686 nan 8.210 nan 0.000 0.478 28 G N 3.684 112.656 108.800 0.286 0.000 2.561 28 G HA2 -0.285 3.675 3.960 0.001 0.000 0.289 28 G HA3 -0.285 3.675 3.960 0.001 0.000 0.289 28 G C -0.090 174.914 174.900 0.173 0.000 1.169 28 G CA 0.383 45.596 45.100 0.188 0.000 0.980 28 G HN 0.733 nan 8.290 nan 0.000 0.550 29 I N 2.714 123.365 120.570 0.135 0.000 2.325 29 I HA 0.473 4.643 4.170 0.001 0.000 0.285 29 I C 1.431 177.723 176.117 0.292 0.000 1.128 29 I CA 0.733 62.053 61.300 0.033 0.000 1.261 29 I CB 0.120 37.849 38.000 -0.451 0.000 1.529 29 I HN 1.764 nan 8.210 nan 0.000 0.557 30 G N 2.485 111.498 108.800 0.355 0.000 2.198 30 G HA2 -0.343 3.617 3.960 0.001 0.000 0.260 30 G HA3 -0.343 3.617 3.960 0.001 0.000 0.260 30 G C 0.142 175.220 174.900 0.297 0.000 1.025 30 G CA 0.043 45.380 45.100 0.396 0.000 0.769 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.406 118.769 119.070 0.176 0.000 2.800 31 H HA 0.530 5.086 4.556 0.001 0.000 0.291 31 H C 0.548 175.884 175.328 0.012 0.000 1.076 31 H CA -0.857 55.234 56.048 0.073 0.000 1.452 31 H CB 0.628 30.453 29.762 0.105 0.000 1.461 31 H HN 0.290 nan 8.280 nan 0.000 0.488 32 L N 6.048 126.951 121.223 -0.532 0.000 2.410 32 L HA 0.082 4.422 4.340 0.001 0.000 0.273 32 L C -0.145 176.508 176.870 -0.362 0.000 1.144 32 L CA 0.495 55.125 54.840 -0.350 0.000 0.863 32 L CB 0.178 42.047 42.059 -0.316 0.000 1.140 32 L HN 0.890 nan 8.230 nan 0.000 0.463 33 L N 3.003 124.164 121.223 -0.103 0.000 2.269 33 L HA 0.275 4.615 4.340 0.001 0.000 0.200 33 L C 0.770 177.641 176.870 0.000 0.000 1.069 33 L CA 0.677 55.514 54.840 -0.004 0.000 0.804 33 L CB 0.023 42.127 42.059 0.075 0.000 0.987 33 L HN 0.781 nan 8.230 nan 0.000 0.468 34 T N -1.995 112.585 114.554 0.043 0.000 2.827 34 T HA 0.201 4.551 4.350 0.001 0.000 0.328 34 T C -0.611 174.155 174.700 0.110 0.000 1.598 34 T CA -0.635 61.497 62.100 0.052 0.000 1.043 34 T CB 1.457 70.378 68.868 0.087 0.000 1.447 34 T HN -0.037 nan 8.240 nan 0.000 0.491 35 K N 0.969 121.410 120.400 0.067 0.000 2.358 35 K HA 0.221 4.542 4.320 0.001 0.000 0.197 35 K C 0.813 177.566 176.600 0.255 0.000 1.025 35 K CA -0.141 56.252 56.287 0.177 0.000 1.104 35 K CB 0.626 33.050 32.500 -0.127 0.000 0.855 35 K HN 0.484 nan 8.250 nan 0.000 0.531 36 S N 2.407 118.210 115.700 0.172 0.000 2.576 36 S HA 0.135 4.605 4.470 0.001 0.000 0.276 36 S C -2.157 172.568 174.600 0.208 0.000 1.339 36 S CA -1.172 57.119 58.200 0.151 0.000 1.039 36 S CB 0.669 63.930 63.200 0.102 0.000 0.902 36 S HN -0.032 nan 8.310 nan 0.000 0.516 37 P HA 0.212 nan 4.420 nan 0.000 0.236 37 P C -0.764 176.668 177.300 0.219 0.000 1.709 37 P CA -0.116 63.086 63.100 0.171 0.000 0.942 37 P CB -0.157 31.592 31.700 0.082 0.000 1.615 38 S N 0.523 116.357 115.700 0.223 0.000 2.707 38 S HA 0.282 4.752 4.470 0.001 0.000 0.312 38 S C 0.716 175.278 174.600 -0.065 0.000 1.116 38 S CA -0.677 57.579 58.200 0.092 0.000 1.078 38 S CB 0.637 63.863 63.200 0.044 0.000 0.997 38 S HN -0.029 nan 8.310 nan 0.000 0.477 39 L N 5.670 126.784 121.223 -0.182 0.000 2.131 39 L HA -0.009 4.332 4.340 0.001 0.000 0.210 39 L C 2.202 178.905 176.870 -0.278 0.000 1.092 39 L CA 1.981 56.528 54.840 -0.488 0.000 0.759 39 L CB -0.693 41.179 42.059 -0.312 0.000 0.903 39 L HN 0.894 nan 8.230 nan 0.000 0.435 40 N N -0.427 118.192 118.700 -0.135 0.000 2.166 40 N HA -0.205 4.535 4.740 0.001 0.000 0.186 40 N C 1.770 177.234 175.510 -0.077 0.000 1.019 40 N CA 1.297 54.295 53.050 -0.088 0.000 0.856 40 N CB 0.071 38.531 38.487 -0.046 0.000 0.993 40 N HN 0.512 nan 8.380 nan 0.000 0.426 41 A N 0.962 123.743 122.820 -0.065 0.000 1.898 41 A HA 0.042 4.363 4.320 0.001 0.000 0.216 41 A C 2.408 179.959 177.584 -0.055 0.000 1.181 41 A CA 1.646 53.661 52.037 -0.037 0.000 0.620 41 A CB -0.851 18.147 19.000 -0.004 0.000 0.819 41 A HN 0.459 nan 8.150 nan 0.000 0.442 42 A N 0.025 122.770 122.820 -0.124 0.000 1.908 42 A HA -0.190 4.130 4.320 0.001 0.000 0.218 42 A C 2.096 179.625 177.584 -0.092 0.000 1.181 42 A CA 1.886 53.846 52.037 -0.129 0.000 0.627 42 A CB -0.451 18.336 19.000 -0.356 0.000 0.818 42 A HN 0.555 nan 8.150 nan 0.000 0.445 43 K N 0.153 120.484 120.400 -0.116 0.000 2.147 43 K HA -0.122 4.198 4.320 0.001 0.000 0.205 43 K C 2.442 179.022 176.600 -0.033 0.000 1.049 43 K CA 1.483 57.730 56.287 -0.066 0.000 0.936 43 K CB -0.204 32.257 32.500 -0.065 0.000 0.722 43 K HN 0.638 nan 8.250 nan 0.000 0.446 44 S N 1.212 116.892 115.700 -0.033 0.000 2.368 44 S HA -0.141 4.329 4.470 0.001 0.000 0.224 44 S C 1.859 176.458 174.600 -0.002 0.000 1.029 44 S CA 0.928 59.119 58.200 -0.015 0.000 0.988 44 S CB -0.089 63.103 63.200 -0.014 0.000 0.838 44 S HN 0.156 nan 8.310 nan 0.000 0.462 45 E N 1.078 121.279 120.200 0.003 0.000 2.077 45 E HA -0.060 4.290 4.350 0.001 0.000 0.193 45 E C 2.075 178.697 176.600 0.037 0.000 0.989 45 E CA 0.963 57.377 56.400 0.024 0.000 0.800 45 E CB -0.677 29.044 29.700 0.033 0.000 0.746 45 E HN 0.514 nan 8.360 nan 0.000 0.452 46 L N 2.083 123.326 121.223 0.032 0.000 1.989 46 L HA -0.201 4.140 4.340 0.001 0.000 0.211 46 L C 1.616 178.496 176.870 0.016 0.000 1.071 46 L CA 2.030 56.891 54.840 0.035 0.000 0.749 46 L CB -0.715 41.361 42.059 0.028 0.000 0.890 46 L HN -0.071 nan 8.230 nan 0.000 0.431 47 D N -0.289 120.115 120.400 0.007 0.000 2.133 47 D HA -0.253 4.387 4.640 0.001 0.000 0.195 47 D C 2.192 178.495 176.300 0.005 0.000 0.997 47 D CA 1.540 55.542 54.000 0.003 0.000 0.840 47 D CB -0.123 40.676 40.800 -0.001 0.000 0.947 47 D HN 0.389 nan 8.370 nan 0.000 0.452 48 K N 0.290 120.695 120.400 0.009 0.000 2.032 48 K HA -0.133 4.188 4.320 0.001 0.000 0.209 48 K C 2.027 178.633 176.600 0.011 0.000 1.048 48 K CA 1.355 57.648 56.287 0.010 0.000 0.927 48 K CB -0.069 32.439 32.500 0.014 0.000 0.712 48 K HN 0.057 nan 8.250 nan 0.000 0.441 49 A N 1.268 124.097 122.820 0.016 0.000 1.858 49 A HA -0.158 4.162 4.320 0.001 0.000 0.216 49 A C 2.018 179.593 177.584 -0.014 0.000 1.190 49 A CA 1.405 53.445 52.037 0.005 0.000 0.617 49 A CB -0.512 18.491 19.000 0.006 0.000 0.827 49 A HN 0.262 nan 8.150 nan 0.000 0.443 50 I N -1.264 119.297 120.570 -0.014 0.000 2.394 50 I HA -0.030 4.140 4.170 0.001 0.000 0.251 50 I C 2.070 178.183 176.117 -0.007 0.000 1.136 50 I CA 1.704 62.996 61.300 -0.014 0.000 1.425 50 I CB -1.457 36.537 38.000 -0.010 0.000 1.079 50 I HN 0.622 nan 8.210 nan 0.000 0.425 51 G N 1.506 110.304 108.800 -0.003 0.000 2.176 51 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 51 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 51 G C 0.512 175.412 174.900 -0.000 0.000 0.986 51 G CA 0.332 45.432 45.100 -0.001 0.000 0.643 51 G HN 0.561 nan 8.290 nan 0.000 0.522 52 R N -0.935 119.565 120.500 -0.000 0.000 2.810 52 R HA 0.562 4.902 4.340 0.001 0.000 0.266 52 R C -0.826 175.474 176.300 0.000 0.000 1.061 52 R CA -0.653 55.447 56.100 0.000 0.000 0.943 52 R CB 0.357 30.657 30.300 0.001 0.000 1.237 52 R HN 0.099 nan 8.270 nan 0.000 0.459 53 N N 0.017 118.718 118.700 0.000 0.000 2.415 53 N HA 0.020 4.760 4.740 0.001 0.000 0.246 53 N C -0.183 175.328 175.510 0.001 0.000 1.078 53 N CA -0.067 52.982 53.050 -0.001 0.000 0.942 53 N CB 1.080 39.567 38.487 -0.001 0.000 1.140 53 N HN 0.615 nan 8.380 nan 0.000 0.501 54 T N 2.521 117.075 114.554 0.001 0.000 3.001 54 T HA 0.022 4.372 4.350 0.001 0.000 0.251 54 T C 0.785 175.488 174.700 0.005 0.000 1.040 54 T CA 0.020 62.123 62.100 0.005 0.000 0.985 54 T CB -0.225 68.648 68.868 0.008 0.000 1.011 54 T HN 0.761 nan 8.240 nan 0.000 0.509 55 N N 0.588 119.288 118.700 -0.000 0.000 2.714 55 N HA -0.192 4.548 4.740 0.001 0.000 0.250 55 N C 0.753 176.263 175.510 -0.000 0.000 1.117 55 N CA 1.640 54.689 53.050 -0.002 0.000 0.719 55 N CB -1.639 36.849 38.487 0.000 0.000 1.081 55 N HN 0.861 nan 8.380 nan 0.000 0.557 56 G N -2.639 106.162 108.800 0.001 0.000 2.143 56 G HA2 -0.196 3.764 3.960 0.001 0.000 0.248 56 G HA3 -0.196 3.764 3.960 0.001 0.000 0.248 56 G C -0.255 174.664 174.900 0.031 0.000 0.991 56 G CA 0.321 45.426 45.100 0.008 0.000 0.689 56 G HN 1.017 nan 8.290 nan 0.000 0.522 57 V N 1.648 121.580 119.914 0.029 0.000 2.532 57 V HA 0.624 4.745 4.120 0.001 0.000 0.294 57 V C 0.429 176.541 176.094 0.030 0.000 1.036 57 V CA -0.484 61.838 62.300 0.036 0.000 0.876 57 V CB 1.549 33.389 31.823 0.029 0.000 1.012 57 V HN 0.678 nan 8.190 nan 0.000 0.432 58 I N 1.847 122.440 120.570 0.038 0.000 2.947 58 I HA 0.898 5.069 4.170 0.001 0.000 0.314 58 I C 0.591 176.725 176.117 0.028 0.000 1.028 58 I CA -0.469 60.849 61.300 0.030 0.000 1.077 58 I CB 2.288 40.309 38.000 0.033 0.000 1.274 58 I HN 0.618 nan 8.210 nan 0.000 0.485 59 T N -0.468 114.099 114.554 0.022 0.000 2.862 59 T HA 0.306 4.657 4.350 0.001 0.000 0.276 59 T C 0.739 175.453 174.700 0.022 0.000 0.974 59 T CA -0.552 61.559 62.100 0.019 0.000 0.966 59 T CB 1.654 70.531 68.868 0.014 0.000 1.072 59 T HN 0.835 nan 8.240 nan 0.000 0.538 60 K N -0.012 120.399 120.400 0.018 0.000 2.097 60 K HA -0.133 4.187 4.320 0.001 0.000 0.206 60 K C 1.656 178.272 176.600 0.026 0.000 1.049 60 K CA 1.569 57.867 56.287 0.019 0.000 0.933 60 K CB -0.218 32.287 32.500 0.009 0.000 0.717 60 K HN 0.577 nan 8.250 nan 0.000 0.442 61 D N 0.662 121.075 120.400 0.021 0.000 2.097 61 D HA -0.164 4.476 4.640 0.001 0.000 0.195 61 D C 1.682 178.001 176.300 0.032 0.000 0.989 61 D CA 1.263 55.277 54.000 0.024 0.000 0.827 61 D CB -0.059 40.750 40.800 0.015 0.000 0.966 61 D HN 0.355 nan 8.370 nan 0.000 0.456 62 E N 0.672 120.887 120.200 0.025 0.000 2.110 62 E HA -0.129 4.221 4.350 0.001 0.000 0.193 62 E C 2.113 178.734 176.600 0.035 0.000 0.988 62 E CA 0.926 57.339 56.400 0.022 0.000 0.804 62 E CB -0.041 29.667 29.700 0.014 0.000 0.745 62 E HN 0.180 nan 8.360 nan 0.000 0.458 63 A N 1.074 123.922 122.820 0.047 0.000 1.933 63 A HA -0.244 4.077 4.320 0.001 0.000 0.218 63 A C 1.932 179.594 177.584 0.130 0.000 1.175 63 A CA 1.595 53.676 52.037 0.073 0.000 0.628 63 A CB -0.335 18.700 19.000 0.058 0.000 0.814 63 A HN 0.113 nan 8.150 nan 0.000 0.444 64 E N -0.646 119.628 120.200 0.123 0.000 2.152 64 E HA -0.103 4.247 4.350 0.001 0.000 0.192 64 E C 2.010 178.726 176.600 0.193 0.000 0.983 64 E CA 1.196 57.715 56.400 0.198 0.000 0.818 64 E CB -0.038 29.741 29.700 0.132 0.000 0.758 64 E HN 0.589 nan 8.360 nan 0.000 0.467 65 K N 0.047 120.513 120.400 0.109 0.000 2.025 65 K HA -0.067 4.254 4.320 0.001 0.000 0.207 65 K C 1.861 178.512 176.600 0.085 0.000 1.049 65 K CA 0.919 57.250 56.287 0.073 0.000 0.933 65 K CB -0.060 32.460 32.500 0.033 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N -0.170 121.095 121.223 0.070 0.000 2.046 66 L HA -0.190 4.150 4.340 0.001 0.000 0.208 66 L C 2.263 179.260 176.870 0.212 0.000 1.077 66 L CA 1.029 55.885 54.840 0.027 0.000 0.747 66 L CB -0.486 41.486 42.059 -0.146 0.000 0.896 66 L HN 0.208 nan 8.230 nan 0.000 0.432 67 F N 1.418 121.450 119.950 0.137 0.000 2.069 67 F HA -0.264 4.264 4.527 0.001 0.000 0.298 67 F C 2.467 178.439 175.800 0.286 0.000 1.113 67 F CA 1.650 59.801 58.000 0.251 0.000 1.214 67 F CB -0.628 38.501 39.000 0.214 0.000 0.978 67 F HN 0.139 nan 8.300 nan 0.000 0.474 68 N N 0.317 119.067 118.700 0.084 0.000 2.084 68 N HA -0.210 4.531 4.740 0.001 0.000 0.190 68 N C 1.801 177.343 175.510 0.053 0.000 1.030 68 N CA 1.773 54.834 53.050 0.018 0.000 0.849 68 N CB -0.472 38.025 38.487 0.016 0.000 1.012 68 N HN 0.556 nan 8.380 nan 0.000 0.423 69 Q N 0.570 120.413 119.800 0.072 0.000 2.124 69 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 69 Q C 1.050 177.099 176.000 0.082 0.000 0.977 69 Q CA 1.010 56.852 55.803 0.064 0.000 0.850 69 Q CB -0.071 28.700 28.738 0.055 0.000 0.901 69 Q HN 0.327 nan 8.270 nan 0.000 0.429 70 D N 0.122 120.607 120.400 0.141 0.000 2.178 70 D HA -0.089 4.551 4.640 0.001 0.000 0.202 70 D C 1.963 178.358 176.300 0.158 0.000 0.974 70 D CA 0.776 54.863 54.000 0.146 0.000 0.841 70 D CB 0.074 41.009 40.800 0.226 0.000 0.953 70 D HN 0.050 nan 8.370 nan 0.000 0.478 71 V N 0.963 120.959 119.914 0.136 0.000 2.453 71 V HA -0.168 3.952 4.120 0.001 0.000 0.247 71 V C 2.094 178.189 176.094 0.001 0.000 1.048 71 V CA 1.321 63.641 62.300 0.033 0.000 1.049 71 V CB -0.313 31.298 31.823 -0.354 0.000 0.672 71 V HN 0.057 nan 8.190 nan 0.000 0.457 72 D N 0.796 121.212 120.400 0.027 0.000 2.123 72 D HA -0.179 4.461 4.640 0.001 0.000 0.196 72 D C 2.160 178.462 176.300 0.003 0.000 0.992 72 D CA 1.758 55.773 54.000 0.025 0.000 0.833 72 D CB -0.100 40.722 40.800 0.037 0.000 0.954 72 D HN 0.369 nan 8.370 nan 0.000 0.455 73 A N 0.476 123.301 122.820 0.009 0.000 1.933 73 A HA 0.008 4.328 4.320 0.001 0.000 0.218 73 A C 2.381 179.947 177.584 -0.030 0.000 1.175 73 A CA 2.348 54.378 52.037 -0.012 0.000 0.628 73 A CB -0.925 18.068 19.000 -0.012 0.000 0.814 73 A HN 0.307 nan 8.150 nan 0.000 0.444 74 A N -0.519 122.293 122.820 -0.014 0.000 1.877 74 A HA -0.020 4.300 4.320 0.001 0.000 0.216 74 A C 2.242 179.783 177.584 -0.072 0.000 1.186 74 A CA 1.854 53.879 52.037 -0.021 0.000 0.620 74 A CB -0.981 18.056 19.000 0.063 0.000 0.822 74 A HN 0.395 nan 8.150 nan 0.000 0.443 75 V N -0.032 119.834 119.914 -0.079 0.000 2.295 75 V HA -0.267 3.853 4.120 0.001 0.000 0.246 75 V C 2.639 178.639 176.094 -0.156 0.000 1.049 75 V CA 2.219 64.430 62.300 -0.147 0.000 1.024 75 V CB -0.820 30.951 31.823 -0.088 0.000 0.648 75 V HN 0.508 nan 8.190 nan 0.000 0.447 76 R N -0.010 120.437 120.500 -0.088 0.000 2.105 76 R HA -0.147 4.193 4.340 0.001 0.000 0.239 76 R C 2.410 178.660 176.300 -0.082 0.000 1.135 76 R CA 1.568 57.625 56.100 -0.072 0.000 0.967 76 R CB -0.787 29.488 30.300 -0.041 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.442 77 G N 0.681 109.431 108.800 -0.083 0.000 2.422 77 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 77 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 77 G C 1.439 176.278 174.900 -0.102 0.000 1.140 77 G CA 0.289 45.342 45.100 -0.077 0.000 0.775 77 G HN 0.167 nan 8.290 nan 0.000 0.545 78 I N 0.472 120.946 120.570 -0.159 0.000 2.179 78 I HA -0.115 4.056 4.170 0.001 0.000 0.242 78 I C 2.540 178.545 176.117 -0.186 0.000 1.088 78 I CA 0.733 61.909 61.300 -0.207 0.000 1.357 78 I CB -0.130 37.624 38.000 -0.411 0.000 1.051 78 I HN 0.099 nan 8.210 nan 0.000 0.409 79 L N 0.603 121.702 121.223 -0.207 0.000 2.353 79 L HA -0.167 4.174 4.340 0.001 0.000 0.220 79 L C 2.332 179.164 176.870 -0.063 0.000 1.133 79 L CA 1.106 55.871 54.840 -0.126 0.000 0.798 79 L CB -0.541 41.458 42.059 -0.100 0.000 0.922 79 L HN 0.408 nan 8.230 nan 0.000 0.445 80 R N -1.333 119.132 120.500 -0.059 0.000 2.397 80 R HA 0.097 4.437 4.340 0.001 0.000 0.241 80 R C 0.639 176.922 176.300 -0.028 0.000 0.914 80 R CA -0.228 55.851 56.100 -0.035 0.000 1.071 80 R CB -0.045 30.237 30.300 -0.030 0.000 1.116 80 R HN 0.050 nan 8.270 nan 0.000 0.524 81 N N 1.270 119.949 118.700 -0.035 0.000 2.408 81 N HA 0.116 4.857 4.740 0.001 0.000 0.257 81 N C 0.648 176.152 175.510 -0.010 0.000 1.064 81 N CA 0.296 53.332 53.050 -0.024 0.000 0.952 81 N CB 1.767 40.237 38.487 -0.029 0.000 1.093 81 N HN 0.300 nan 8.380 nan 0.000 0.490 82 A N 4.699 127.517 122.820 -0.005 0.000 1.948 82 A HA -0.213 4.108 4.320 0.001 0.000 0.220 82 A C 1.762 179.352 177.584 0.009 0.000 1.177 82 A CA 1.703 53.742 52.037 0.003 0.000 0.636 82 A CB -0.062 18.939 19.000 0.001 0.000 0.815 82 A HN 0.719 nan 8.150 nan 0.000 0.449 83 K N -0.457 119.947 120.400 0.008 0.000 2.314 83 K HA 0.295 4.616 4.320 0.001 0.000 0.198 83 K C 1.567 178.180 176.600 0.022 0.000 1.045 83 K CA 0.526 56.822 56.287 0.014 0.000 0.988 83 K CB -0.136 32.373 32.500 0.014 0.000 0.783 83 K HN 0.469 nan 8.250 nan 0.000 0.484 84 L N 0.563 121.795 121.223 0.015 0.000 2.168 84 L HA 0.066 4.406 4.340 0.001 0.000 0.203 84 L C 2.413 179.319 176.870 0.060 0.000 1.078 84 L CA 0.709 55.565 54.840 0.026 0.000 0.780 84 L CB -0.342 41.711 42.059 -0.010 0.000 0.939 84 L HN 0.111 nan 8.230 nan 0.000 0.451 85 K N 0.792 121.215 120.400 0.038 0.000 2.034 85 K HA -0.199 4.122 4.320 0.001 0.000 0.214 85 K C -0.500 176.178 176.600 0.130 0.000 1.051 85 K CA 2.069 58.402 56.287 0.077 0.000 0.931 85 K CB -0.867 31.655 32.500 0.037 0.000 0.715 85 K HN 0.172 nan 8.250 nan 0.000 0.446 86 P HA -0.119 nan 4.420 nan 0.000 0.217 86 P C 1.571 178.923 177.300 0.086 0.000 1.150 86 P CA 1.066 64.210 63.100 0.073 0.000 0.832 86 P CB -0.031 31.695 31.700 0.043 0.000 0.787 87 V N -0.799 119.172 119.914 0.095 0.000 2.270 87 V HA -0.252 3.868 4.120 0.001 0.000 0.245 87 V C 2.579 178.762 176.094 0.147 0.000 1.043 87 V CA 1.748 64.108 62.300 0.099 0.000 1.014 87 V CB -1.563 30.311 31.823 0.086 0.000 0.645 87 V HN -0.033 nan 8.190 nan 0.000 0.447 88 Y N 1.444 121.772 120.300 0.046 0.000 2.165 88 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 88 Y C 2.317 178.248 175.900 0.051 0.000 1.155 88 Y CA 2.107 60.239 58.100 0.054 0.000 1.164 88 Y CB -0.297 38.184 38.460 0.036 0.000 0.978 88 Y HN 0.319 nan 8.280 nan 0.000 0.513 89 D N -1.063 119.435 120.400 0.163 0.000 2.312 89 D HA -0.115 4.525 4.640 0.001 0.000 0.211 89 D C 2.343 178.643 176.300 0.001 0.000 0.964 89 D CA 1.265 55.298 54.000 0.055 0.000 0.877 89 D CB -0.270 40.592 40.800 0.104 0.000 0.924 89 D HN 0.496 nan 8.370 nan 0.000 0.515 90 S N -0.321 115.397 115.700 0.029 0.000 2.461 90 S HA -0.015 4.456 4.470 0.001 0.000 0.228 90 S C 1.128 175.750 174.600 0.037 0.000 1.005 90 S CA -0.043 58.177 58.200 0.034 0.000 0.942 90 S CB -0.238 62.992 63.200 0.049 0.000 0.776 90 S HN 0.103 nan 8.310 nan 0.000 0.514 91 L N 3.077 124.298 121.223 -0.003 0.000 2.453 91 L HA 0.301 4.641 4.340 0.001 0.000 0.261 91 L C 0.666 177.483 176.870 -0.088 0.000 1.179 91 L CA -0.712 54.125 54.840 -0.005 0.000 0.813 91 L CB 0.241 42.288 42.059 -0.021 0.000 1.110 91 L HN 0.426 nan 8.230 nan 0.000 0.466 92 D N 1.045 121.394 120.400 -0.085 0.000 2.383 92 D HA 0.141 4.781 4.640 0.001 0.000 0.248 92 D C 0.768 176.969 176.300 -0.166 0.000 1.170 92 D CA -0.175 53.757 54.000 -0.113 0.000 0.977 92 D CB 1.431 42.161 40.800 -0.115 0.000 1.120 92 D HN 0.562 nan 8.370 nan 0.000 0.481 93 A N 0.778 123.517 122.820 -0.135 0.000 1.917 93 A HA -0.151 4.169 4.320 0.001 0.000 0.219 93 A C 2.363 179.845 177.584 -0.170 0.000 1.182 93 A CA 1.856 53.821 52.037 -0.119 0.000 0.633 93 A CB -0.988 17.984 19.000 -0.047 0.000 0.819 93 A HN 0.451 nan 8.150 nan 0.000 0.448 94 V N -0.028 119.726 119.914 -0.268 0.000 2.261 94 V HA -0.265 3.855 4.120 0.001 0.000 0.246 94 V C 2.575 178.357 176.094 -0.521 0.000 1.047 94 V CA 2.236 64.226 62.300 -0.517 0.000 1.015 94 V CB -0.839 30.537 31.823 -0.745 0.000 0.642 94 V HN 0.529 nan 8.190 nan 0.000 0.446 95 R N -0.383 119.868 120.500 -0.416 0.000 2.189 95 R HA -0.064 4.277 4.340 0.001 0.000 0.223 95 R C 2.481 178.642 176.300 -0.231 0.000 1.092 95 R CA 0.874 56.749 56.100 -0.376 0.000 0.989 95 R CB -0.289 29.885 30.300 -0.209 0.000 0.876 95 R HN 0.508 nan 8.270 nan 0.000 0.457 96 R N 0.414 120.787 120.500 -0.212 0.000 2.075 96 R HA -0.055 4.286 4.340 0.001 0.000 0.232 96 R C 2.350 178.643 176.300 -0.012 0.000 1.126 96 R CA 1.279 57.277 56.100 -0.169 0.000 0.963 96 R CB -0.330 29.736 30.300 -0.389 0.000 0.858 96 R HN 0.171 nan 8.270 nan 0.000 0.435 97 A N 1.440 124.200 122.820 -0.100 0.000 1.883 97 A HA -0.199 4.122 4.320 0.001 0.000 0.217 97 A C 2.393 179.903 177.584 -0.123 0.000 1.186 97 A CA 1.929 53.932 52.037 -0.057 0.000 0.624 97 A CB -0.746 18.273 19.000 0.033 0.000 0.822 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.836 121.789 122.820 -0.325 0.000 1.902 98 A HA -0.047 4.273 4.320 0.001 0.000 0.217 98 A C 2.146 179.598 177.584 -0.220 0.000 1.181 98 A CA 1.794 53.539 52.037 -0.487 0.000 0.623 98 A CB -0.605 17.577 19.000 -1.364 0.000 0.818 98 A HN 0.625 nan 8.150 nan 0.000 0.443 99 L N -0.019 121.207 121.223 0.006 0.000 2.046 99 L HA -0.083 4.258 4.340 0.001 0.000 0.208 99 L C 2.246 179.188 176.870 0.120 0.000 1.077 99 L CA 1.678 56.674 54.840 0.259 0.000 0.747 99 L CB -0.447 41.834 42.059 0.369 0.000 0.896 99 L HN 0.445 nan 8.230 nan 0.000 0.432 100 I N -0.341 120.293 120.570 0.106 0.000 2.286 100 I HA -0.307 3.864 4.170 0.001 0.000 0.248 100 I C 2.349 178.498 176.117 0.053 0.000 1.115 100 I CA 1.266 62.600 61.300 0.056 0.000 1.392 100 I CB -0.625 37.393 38.000 0.030 0.000 1.065 100 I HN 0.440 nan 8.210 nan 0.000 0.418 101 N N 1.455 120.167 118.700 0.020 0.000 2.069 101 N HA -0.207 4.533 4.740 0.001 0.000 0.191 101 N C 1.935 177.503 175.510 0.097 0.000 1.031 101 N CA 1.822 54.898 53.050 0.044 0.000 0.852 101 N CB -0.103 38.405 38.487 0.036 0.000 1.018 101 N HN 0.301 nan 8.380 nan 0.000 0.423 102 M N -0.152 119.457 119.600 0.016 0.000 2.117 102 M HA -0.120 4.361 4.480 0.001 0.000 0.262 102 M C 2.182 178.432 176.300 -0.083 0.000 1.065 102 M CA 1.039 56.257 55.300 -0.138 0.000 1.114 102 M CB -0.099 32.305 32.600 -0.327 0.000 1.361 102 M HN -0.057 nan 8.290 nan 0.000 0.408 103 V N -0.298 119.607 119.914 -0.016 0.000 2.515 103 V HA -0.252 3.868 4.120 0.001 0.000 0.250 103 V C 2.070 178.195 176.094 0.052 0.000 1.058 103 V CA 1.649 63.945 62.300 -0.006 0.000 1.064 103 V CB -0.757 31.058 31.823 -0.013 0.000 0.675 103 V HN 0.376 nan 8.190 nan 0.000 0.461 104 F N 0.656 120.583 119.950 -0.038 0.000 2.146 104 F HA -0.179 4.348 4.527 0.001 0.000 0.298 104 F C 2.517 178.324 175.800 0.012 0.000 1.096 104 F CA 2.186 60.184 58.000 -0.004 0.000 1.275 104 F CB -0.169 38.845 39.000 0.025 0.000 1.008 104 F HN 0.098 nan 8.300 nan 0.000 0.480 105 Q N -0.576 119.392 119.800 0.279 0.000 2.172 105 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 105 Q C 1.615 177.645 176.000 0.050 0.000 0.964 105 Q CA 1.491 57.411 55.803 0.195 0.000 0.855 105 Q CB 0.075 28.954 28.738 0.235 0.000 0.918 105 Q HN 0.484 nan 8.270 nan 0.000 0.444 106 M N -1.342 118.250 119.600 -0.014 0.000 2.279 106 M HA 0.269 4.749 4.480 0.001 0.000 0.306 106 M C 0.152 176.422 176.300 -0.050 0.000 0.965 106 M CA 0.357 55.638 55.300 -0.033 0.000 1.038 106 M CB 2.115 34.684 32.600 -0.052 0.000 1.636 106 M HN 0.195 nan 8.290 nan 0.000 0.574 107 G N 2.016 110.777 108.800 -0.066 0.000 2.705 107 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 107 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 107 G C 0.162 175.034 174.900 -0.047 0.000 1.285 107 G CA -0.001 45.058 45.100 -0.068 0.000 0.800 107 G HN 0.568 nan 8.290 nan 0.000 0.611 108 E N -0.377 119.795 120.200 -0.047 0.000 2.077 108 E HA -0.163 4.187 4.350 0.001 0.000 0.193 108 E C 2.127 178.717 176.600 -0.017 0.000 0.989 108 E CA 2.186 58.564 56.400 -0.037 0.000 0.800 108 E CB -0.334 29.340 29.700 -0.043 0.000 0.746 108 E HN 0.578 nan 8.360 nan 0.000 0.452 109 T N 0.265 114.810 114.554 -0.016 0.000 2.770 109 T HA -0.028 4.323 4.350 0.001 0.000 0.263 109 T C 1.887 176.601 174.700 0.023 0.000 1.039 109 T CA 1.148 63.247 62.100 -0.001 0.000 1.142 109 T CB -0.648 68.214 68.868 -0.010 0.000 0.868 109 T HN 0.450 nan 8.240 nan 0.000 0.435 110 G N 1.233 110.047 108.800 0.023 0.000 2.440 110 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 110 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 110 G C 1.682 176.680 174.900 0.163 0.000 1.154 110 G CA 0.883 46.025 45.100 0.071 0.000 0.767 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.465 121.428 119.914 0.081 0.000 2.427 111 V HA -0.065 4.055 4.120 0.001 0.000 0.248 111 V C 3.258 179.442 176.094 0.149 0.000 1.051 111 V CA 1.706 64.044 62.300 0.063 0.000 1.048 111 V CB -0.693 31.070 31.823 -0.101 0.000 0.666 111 V HN 0.460 nan 8.190 nan 0.000 0.456 112 A N 0.637 123.508 122.820 0.086 0.000 2.125 112 A HA -0.058 4.263 4.320 0.001 0.000 0.219 112 A C 2.244 179.888 177.584 0.100 0.000 1.156 112 A CA 1.551 53.630 52.037 0.071 0.000 0.671 112 A CB -0.829 18.189 19.000 0.031 0.000 0.794 112 A HN 0.554 nan 8.150 nan 0.000 0.459 113 G N -1.927 106.952 108.800 0.132 0.000 2.744 113 G HA2 0.122 4.083 3.960 0.001 0.000 0.211 113 G HA3 0.122 4.083 3.960 0.001 0.000 0.211 113 G C 0.312 175.227 174.900 0.025 0.000 1.143 113 G CA -0.019 45.111 45.100 0.050 0.000 0.788 113 G HN 0.383 nan 8.290 nan 0.000 0.534 114 F N 1.840 121.774 119.950 -0.027 0.000 2.752 114 F HA 0.266 4.793 4.527 0.001 0.000 0.332 114 F C 1.944 177.727 175.800 -0.028 0.000 1.188 114 F CA -0.426 57.560 58.000 -0.022 0.000 1.296 114 F CB -0.220 38.755 39.000 -0.041 0.000 1.526 114 F HN -0.096 nan 8.300 nan 0.000 0.576 115 T N 0.086 114.700 114.554 0.100 0.000 2.620 115 T HA -0.284 4.066 4.350 0.001 0.000 0.267 115 T C 2.099 176.825 174.700 0.044 0.000 1.044 115 T CA 2.076 64.206 62.100 0.051 0.000 1.161 115 T CB -0.077 68.798 68.868 0.012 0.000 0.862 115 T HN 0.421 nan 8.240 nan 0.000 0.438 116 N N 0.692 119.417 118.700 0.043 0.000 2.109 116 N HA -0.029 4.711 4.740 0.001 0.000 0.188 116 N C 2.297 177.829 175.510 0.036 0.000 1.034 116 N CA 1.343 54.410 53.050 0.029 0.000 0.846 116 N CB -0.568 37.931 38.487 0.019 0.000 1.010 116 N HN 0.316 nan 8.380 nan 0.000 0.425 117 S N 2.063 117.816 115.700 0.088 0.000 2.365 117 S HA -0.070 4.400 4.470 0.001 0.000 0.225 117 S C 2.250 176.837 174.600 -0.020 0.000 1.039 117 S CA 0.873 59.105 58.200 0.055 0.000 1.033 117 S CB -0.524 62.752 63.200 0.128 0.000 0.887 117 S HN 0.245 nan 8.310 nan 0.000 0.447 118 L N 0.708 121.936 121.223 0.008 0.000 2.079 118 L HA -0.130 4.210 4.340 0.001 0.000 0.210 118 L C 2.842 179.694 176.870 -0.030 0.000 1.081 118 L CA 1.307 56.132 54.840 -0.026 0.000 0.752 118 L CB -0.435 41.633 42.059 0.014 0.000 0.896 118 L HN 0.237 nan 8.230 nan 0.000 0.433 119 R N -0.256 120.233 120.500 -0.018 0.000 2.081 119 R HA -0.131 4.209 4.340 0.001 0.000 0.235 119 R C 2.378 178.639 176.300 -0.064 0.000 1.131 119 R CA 1.510 57.590 56.100 -0.033 0.000 0.960 119 R CB -0.172 30.113 30.300 -0.024 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.190 119.749 119.600 -0.068 0.000 2.213 120 M HA -0.180 4.301 4.480 0.001 0.000 0.263 120 M C 2.068 178.261 176.300 -0.178 0.000 1.062 120 M CA 1.466 56.700 55.300 -0.111 0.000 1.105 120 M CB -0.113 32.438 32.600 -0.081 0.000 1.385 120 M HN 0.166 nan 8.290 nan 0.000 0.417 121 L N -0.549 120.599 121.223 -0.125 0.000 2.056 121 L HA -0.240 4.100 4.340 0.001 0.000 0.207 121 L C 2.606 179.410 176.870 -0.110 0.000 1.078 121 L CA 1.413 56.211 54.840 -0.069 0.000 0.749 121 L CB -0.595 41.429 42.059 -0.058 0.000 0.901 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 Q N 0.170 119.922 119.800 -0.082 0.000 2.084 122 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 122 Q C 1.894 177.812 176.000 -0.137 0.000 0.978 122 Q CA 1.527 57.291 55.803 -0.063 0.000 0.844 122 Q CB 0.084 28.800 28.738 -0.038 0.000 0.898 122 Q HN 0.493 nan 8.270 nan 0.000 0.426 123 Q N 0.033 119.718 119.800 -0.192 0.000 2.415 123 Q HA 0.018 4.359 4.340 0.001 0.000 0.206 123 Q C -0.555 175.198 176.000 -0.411 0.000 0.946 123 Q CA 0.286 55.952 55.803 -0.228 0.000 0.951 123 Q CB 0.304 28.933 28.738 -0.181 0.000 1.026 123 Q HN 0.215 nan 8.270 nan 0.000 0.510 124 K N 0.399 120.370 120.400 -0.714 0.000 3.129 124 K HA -0.201 4.120 4.320 0.001 0.000 0.273 124 K C -0.683 175.060 176.600 -1.427 0.000 1.123 124 K CA 0.554 55.949 56.287 -1.486 0.000 0.800 124 K CB -1.206 30.788 32.500 -0.844 0.000 1.238 124 K HN 0.290 nan 8.250 nan 0.000 0.492 125 R N 0.287 120.275 120.500 -0.854 0.000 3.956 125 R HA 0.077 4.417 4.340 0.001 0.000 0.237 125 R C 0.669 176.829 176.300 -0.234 0.000 1.552 125 R CA -0.261 55.573 56.100 -0.443 0.000 1.529 125 R CB -0.268 29.894 30.300 -0.229 0.000 1.376 125 R HN 0.301 nan 8.270 nan 0.000 0.733 126 W N 0.996 122.298 121.300 0.005 0.000 2.301 126 W HA -0.263 4.397 4.660 0.000 0.000 0.325 126 W C 1.516 178.051 176.519 0.026 0.000 1.250 126 W CA 0.518 57.875 57.345 0.021 0.000 1.261 126 W CB -0.221 29.261 29.460 0.037 0.000 1.157 126 W HN 0.296 nan 8.180 nan 0.000 0.473 127 D N 0.178 120.719 120.400 0.235 0.000 2.117 127 D HA -0.163 4.478 4.640 0.001 0.000 0.197 127 D C 1.850 178.205 176.300 0.093 0.000 0.987 127 D CA 1.601 55.687 54.000 0.143 0.000 0.829 127 D CB -0.536 40.324 40.800 0.099 0.000 0.961 127 D HN 0.352 nan 8.370 nan 0.000 0.460 128 E N 0.612 120.843 120.200 0.052 0.000 2.038 128 E HA -0.175 4.175 4.350 0.001 0.000 0.195 128 E C 2.146 178.770 176.600 0.040 0.000 1.000 128 E CA 1.107 57.521 56.400 0.024 0.000 0.803 128 E CB -0.084 29.606 29.700 -0.016 0.000 0.750 128 E HN 0.178 nan 8.360 nan 0.000 0.448 129 A N 1.497 124.346 122.820 0.047 0.000 1.892 129 A HA -0.232 4.088 4.320 0.001 0.000 0.218 129 A C 2.418 180.055 177.584 0.089 0.000 1.188 129 A CA 2.080 54.146 52.037 0.048 0.000 0.631 129 A CB -0.890 18.144 19.000 0.056 0.000 0.822 129 A HN 0.331 nan 8.150 nan 0.000 0.447 130 A N -0.693 122.206 122.820 0.132 0.000 1.917 130 A HA -0.075 4.245 4.320 0.001 0.000 0.219 130 A C 2.247 179.896 177.584 0.109 0.000 1.182 130 A CA 2.006 54.135 52.037 0.153 0.000 0.633 130 A CB -1.050 18.047 19.000 0.162 0.000 0.819 130 A HN 0.474 nan 8.150 nan 0.000 0.448 131 V N 0.467 120.424 119.914 0.072 0.000 2.407 131 V HA -0.295 3.825 4.120 0.001 0.000 0.248 131 V C 2.140 178.256 176.094 0.037 0.000 1.055 131 V CA 2.324 64.644 62.300 0.035 0.000 1.049 131 V CB -1.060 30.776 31.823 0.021 0.000 0.662 131 V HN 0.661 nan 8.190 nan 0.000 0.455 132 N N -0.374 118.365 118.700 0.065 0.000 2.270 132 N HA -0.014 4.727 4.740 0.001 0.000 0.181 132 N C 1.775 177.391 175.510 0.176 0.000 1.016 132 N CA 0.623 53.725 53.050 0.085 0.000 0.870 132 N CB -0.075 38.461 38.487 0.082 0.000 0.979 132 N HN 0.373 nan 8.380 nan 0.000 0.431 133 L N 0.408 121.764 121.223 0.222 0.000 2.201 133 L HA -0.060 4.280 4.340 0.001 0.000 0.212 133 L C 2.278 179.399 176.870 0.418 0.000 1.105 133 L CA 0.479 55.560 54.840 0.401 0.000 0.775 133 L CB -0.239 42.042 42.059 0.371 0.000 0.913 133 L HN 0.222 nan 8.230 nan 0.000 0.440 134 A N -0.594 122.319 122.820 0.155 0.000 2.067 134 A HA -0.062 4.258 4.320 0.001 0.000 0.217 134 A C 1.246 178.720 177.584 -0.185 0.000 1.156 134 A CA 0.535 52.488 52.037 -0.141 0.000 0.683 134 A CB -0.123 18.609 19.000 -0.447 0.000 0.808 134 A HN 0.214 nan 8.150 nan 0.000 0.455 135 K N 1.875 122.262 120.400 -0.022 0.000 2.187 135 K HA 0.258 4.578 4.320 0.001 0.000 0.242 135 K C -0.557 176.077 176.600 0.057 0.000 1.179 135 K CA 0.229 56.506 56.287 -0.017 0.000 1.097 135 K CB -0.122 32.370 32.500 -0.012 0.000 1.634 135 K HN 0.533 nan 8.250 nan 0.000 0.335 136 S N -0.572 115.202 115.700 0.123 0.000 2.615 136 S HA 0.348 4.818 4.470 0.001 0.000 0.269 136 S C 0.563 175.290 174.600 0.212 0.000 1.161 136 S CA -1.150 57.149 58.200 0.165 0.000 0.817 136 S CB 1.578 65.003 63.200 0.376 0.000 1.131 136 S HN 0.411 nan 8.310 nan 0.000 0.467 137 R N -0.648 119.963 120.500 0.185 0.000 2.075 137 R HA -0.021 4.320 4.340 0.001 0.000 0.232 137 R C 1.918 178.400 176.300 0.304 0.000 1.126 137 R CA 1.596 57.814 56.100 0.196 0.000 0.963 137 R CB -0.452 29.939 30.300 0.151 0.000 0.858 137 R HN 0.745 nan 8.270 nan 0.000 0.435 138 W N 1.363 122.791 121.300 0.213 0.000 2.302 138 W HA -0.331 4.330 4.660 0.001 0.000 0.320 138 W C 1.979 178.635 176.519 0.229 0.000 1.241 138 W CA 1.549 59.045 57.345 0.252 0.000 1.264 138 W CB -0.973 28.719 29.460 0.387 0.000 1.154 138 W HN 0.121 nan 8.180 nan 0.000 0.483 139 Y N 1.623 121.910 120.300 -0.021 0.000 2.315 139 Y HA -0.277 4.273 4.550 0.001 0.000 0.288 139 Y C 1.958 177.760 175.900 -0.163 0.000 1.154 139 Y CA 2.685 60.611 58.100 -0.289 0.000 1.229 139 Y CB -0.818 37.578 38.460 -0.107 0.000 0.980 139 Y HN 0.108 nan 8.280 nan 0.000 0.540 140 N N -0.904 117.882 118.700 0.143 0.000 2.376 140 N HA -0.076 4.664 4.740 0.001 0.000 0.177 140 N C 1.594 177.096 175.510 -0.013 0.000 1.024 140 N CA 0.826 53.923 53.050 0.078 0.000 0.893 140 N CB -0.061 38.504 38.487 0.130 0.000 0.980 140 N HN 0.442 nan 8.380 nan 0.000 0.439 141 Q N -0.333 119.475 119.800 0.012 0.000 2.046 141 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 141 Q C 0.151 176.130 176.000 -0.034 0.000 0.975 141 Q CA 1.319 57.139 55.803 0.029 0.000 0.836 141 Q CB 0.244 29.062 28.738 0.133 0.000 0.896 141 Q HN 0.347 nan 8.270 nan 0.000 0.428 142 T N -2.922 111.549 114.554 -0.139 0.000 3.428 142 T HA 0.261 4.611 4.350 0.001 0.000 0.301 142 T C -2.509 171.955 174.700 -0.394 0.000 1.323 142 T CA -1.601 60.396 62.100 -0.173 0.000 1.647 142 T CB 1.156 70.004 68.868 -0.034 0.000 0.871 142 T HN -0.090 nan 8.240 nan 0.000 0.627 143 P HA -0.085 nan 4.420 nan 0.000 0.217 143 P C 1.267 178.266 177.300 -0.501 0.000 1.150 143 P CA 1.070 63.743 63.100 -0.712 0.000 0.832 143 P CB 0.185 31.500 31.700 -0.641 0.000 0.787 144 N N 0.066 118.586 118.700 -0.300 0.000 2.142 144 N HA -0.138 4.603 4.740 0.001 0.000 0.186 144 N C 2.060 177.452 175.510 -0.197 0.000 1.023 144 N CA 0.838 53.758 53.050 -0.217 0.000 0.852 144 N CB -0.591 37.808 38.487 -0.146 0.000 0.998 144 N HN 0.213 nan 8.380 nan 0.000 0.424 145 R N 1.216 121.619 120.500 -0.162 0.000 2.073 145 R HA -0.051 4.289 4.340 0.001 0.000 0.234 145 R C 2.184 178.435 176.300 -0.081 0.000 1.134 145 R CA 1.497 57.559 56.100 -0.063 0.000 0.952 145 R CB -0.233 30.091 30.300 0.041 0.000 0.850 145 R HN 0.167 nan 8.270 nan 0.000 0.433 146 A N 1.326 123.933 122.820 -0.355 0.000 1.908 146 A HA -0.208 4.113 4.320 0.001 0.000 0.218 146 A C 1.996 179.430 177.584 -0.251 0.000 1.181 146 A CA 1.844 53.493 52.037 -0.647 0.000 0.627 146 A CB -0.364 17.756 19.000 -1.467 0.000 0.818 146 A HN 0.407 nan 8.150 nan 0.000 0.445 147 K N -0.509 119.760 120.400 -0.218 0.000 2.032 147 K HA -0.154 4.166 4.320 0.001 0.000 0.209 147 K C 2.306 178.901 176.600 -0.009 0.000 1.048 147 K CA 1.577 57.831 56.287 -0.055 0.000 0.927 147 K CB -0.249 32.206 32.500 -0.075 0.000 0.712 147 K HN 0.393 nan 8.250 nan 0.000 0.441 148 R N 0.617 121.077 120.500 -0.066 0.000 2.083 148 R HA -0.120 4.220 4.340 0.001 0.000 0.237 148 R C 2.374 178.734 176.300 0.099 0.000 1.137 148 R CA 1.548 57.597 56.100 -0.085 0.000 0.951 148 R CB -0.666 29.440 30.300 -0.322 0.000 0.851 148 R HN 0.039 nan 8.270 nan 0.000 0.434 149 V N 1.420 121.446 119.914 0.187 0.000 2.407 149 V HA -0.217 3.904 4.120 0.001 0.000 0.248 149 V C 2.270 178.500 176.094 0.226 0.000 1.055 149 V CA 1.592 64.034 62.300 0.237 0.000 1.049 149 V CB -0.373 31.699 31.823 0.415 0.000 0.662 149 V HN 0.278 nan 8.190 nan 0.000 0.455 150 I N -0.169 120.574 120.570 0.289 0.000 2.226 150 I HA -0.223 3.947 4.170 0.001 0.000 0.245 150 I C 2.505 178.754 176.117 0.221 0.000 1.100 150 I CA 1.728 63.228 61.300 0.334 0.000 1.374 150 I CB -0.541 37.638 38.000 0.299 0.000 1.057 150 I HN 0.284 nan 8.210 nan 0.000 0.413 151 T N -0.024 114.605 114.554 0.126 0.000 2.833 151 T HA -0.143 4.207 4.350 0.001 0.000 0.269 151 T C 1.868 176.574 174.700 0.010 0.000 1.054 151 T CA 1.884 64.025 62.100 0.068 0.000 1.135 151 T CB -0.249 68.643 68.868 0.041 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.478 116.016 114.554 -0.026 0.000 2.821 152 T HA -0.002 4.349 4.350 0.001 0.000 0.267 152 T C 1.510 176.047 174.700 -0.273 0.000 1.046 152 T CA 0.871 62.853 62.100 -0.196 0.000 1.139 152 T CB -0.419 68.295 68.868 -0.257 0.000 0.871 152 T HN 0.282 nan 8.240 nan 0.000 0.454 153 F N 1.273 121.156 119.950 -0.111 0.000 2.234 153 F HA 0.114 4.642 4.527 0.000 0.000 0.299 153 F C 2.578 178.232 175.800 -0.243 0.000 1.087 153 F CA 0.480 58.379 58.000 -0.168 0.000 1.340 153 F CB -0.289 38.716 39.000 0.009 0.000 1.031 153 F HN -0.042 nan 8.300 nan 0.000 0.500 154 R N -0.131 120.417 120.500 0.080 0.000 2.066 154 R HA -0.118 4.222 4.340 0.001 0.000 0.232 154 R C 2.264 178.498 176.300 -0.109 0.000 1.131 154 R CA 2.068 58.199 56.100 0.051 0.000 0.955 154 R CB -0.620 29.739 30.300 0.098 0.000 0.851 154 R HN 0.397 nan 8.270 nan 0.000 0.432 155 T N -4.321 110.147 114.554 -0.144 0.000 3.040 155 T HA 0.131 4.482 4.350 0.001 0.000 0.252 155 T C 1.313 175.851 174.700 -0.271 0.000 1.064 155 T CA 0.811 62.810 62.100 -0.169 0.000 1.110 155 T CB 0.533 69.342 68.868 -0.098 0.000 0.921 155 T HN 0.389 nan 8.240 nan 0.000 0.480 156 G N 1.697 110.275 108.800 -0.370 0.000 2.153 156 G HA2 -0.222 3.738 3.960 0.001 0.000 0.252 156 G HA3 -0.222 3.738 3.960 0.001 0.000 0.252 156 G C 0.265 174.932 174.900 -0.389 0.000 0.994 156 G CA 0.901 45.744 45.100 -0.428 0.000 0.698 156 G HN 1.261 nan 8.290 nan 0.000 0.521 157 T N -4.749 109.598 114.554 -0.344 0.000 2.858 157 T HA 0.606 4.956 4.350 0.001 0.000 0.285 157 T C 0.281 174.791 174.700 -0.316 0.000 1.052 157 T CA -0.471 61.461 62.100 -0.280 0.000 1.009 157 T CB 1.406 70.217 68.868 -0.094 0.000 1.241 157 T HN 0.303 nan 8.240 nan 0.000 0.542 158 W N 0.266 121.557 121.300 -0.014 0.000 3.223 158 W HA 0.270 4.930 4.660 0.000 0.000 0.389 158 W C 0.939 177.518 176.519 0.099 0.000 1.118 158 W CA -0.576 56.790 57.345 0.035 0.000 1.902 158 W CB 0.259 29.715 29.460 -0.007 0.000 1.094 158 W HN 0.729 nan 8.180 nan 0.000 0.666 159 D N 0.879 121.410 120.400 0.217 0.000 2.158 159 D HA -0.223 4.418 4.640 0.001 0.000 0.197 159 D C 2.165 178.553 176.300 0.147 0.000 0.995 159 D CA 1.650 55.741 54.000 0.152 0.000 0.846 159 D CB -0.533 40.312 40.800 0.074 0.000 0.941 159 D HN 0.224 nan 8.370 nan 0.000 0.456 160 A N -0.231 122.685 122.820 0.161 0.000 2.216 160 A HA -0.140 4.180 4.320 0.001 0.000 0.214 160 A C 0.807 178.368 177.584 -0.038 0.000 1.160 160 A CA 0.634 52.694 52.037 0.038 0.000 0.725 160 A CB -0.538 18.449 19.000 -0.021 0.000 0.784 160 A HN 0.232 nan 8.150 nan 0.000 0.472 161 Y N 0.282 120.654 120.300 0.119 0.000 2.720 161 Y HA 0.233 4.784 4.550 0.001 0.000 0.277 161 Y C 0.768 176.694 175.900 0.044 0.000 1.144 161 Y CA -0.454 57.698 58.100 0.087 0.000 1.221 161 Y CB 0.340 38.867 38.460 0.111 0.000 1.163 161 Y HN 0.341 nan 8.280 nan 0.000 0.537 162 K N 0.000 120.475 120.400 0.125 0.000 2.780 162 K HA 0.000 4.320 4.320 0.001 0.000 0.191 162 K CA 0.000 56.330 56.287 0.072 0.000 0.838 162 K CB 0.000 32.548 32.500 0.081 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543