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 2f73_1_B DATA FIRST_RESID -8 DATA SEQUENCE GTENLYFQSM SFSGKYQLQS QENFEAFMKA IGLPEELIQK GKDIKGVSEI DATA SEQUENCE VQNGKHFKFT ITAGSKVIQN EFTVGEECEL ETMTGEKVKT VVQLEGDNKL DATA SEQUENCE VTTFKNIKSV TELNGDIITN TMTLGDIVFK RISKRI 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 -8 G C 0.000 174.900 174.900 -0.001 0.000 0.946 -8 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -7 T N -1.397 113.154 114.554 -0.005 0.000 2.923 -7 T HA 0.768 5.122 4.350 0.007 0.000 0.311 -7 T C -1.464 173.222 174.700 -0.023 0.000 1.183 -7 T CA -0.784 61.312 62.100 -0.006 0.000 1.020 -7 T CB 2.738 71.609 68.868 0.004 0.000 1.165 -7 T HN 0.439 nan 8.240 nan 0.000 0.482 -6 E N 2.169 122.351 120.200 -0.029 0.000 2.199 -6 E HA 0.343 4.697 4.350 0.007 0.000 0.269 -6 E C -0.775 175.762 176.600 -0.105 0.000 0.899 -6 E CA -0.738 55.622 56.400 -0.066 0.000 0.772 -6 E CB 2.010 31.679 29.700 -0.052 0.000 1.155 -6 E HN 0.722 nan 8.360 nan 0.000 0.408 -5 N N 2.384 120.949 118.700 -0.224 0.000 2.420 -5 N HA 0.219 4.963 4.740 0.007 0.000 0.249 -5 N C -0.927 174.268 175.510 -0.525 0.000 1.033 -5 N CA -0.352 52.418 53.050 -0.465 0.000 0.944 -5 N CB 0.613 38.609 38.487 -0.819 0.000 1.113 -5 N HN 0.028 nan 8.380 nan 0.000 0.502 -4 L N 4.236 125.280 121.223 -0.298 0.000 2.297 -4 L HA 0.321 4.665 4.340 0.007 0.000 0.277 -4 L C -0.829 175.928 176.870 -0.188 0.000 1.040 -4 L CA -0.348 54.343 54.840 -0.248 0.000 0.867 -4 L CB -0.125 41.982 42.059 0.080 0.000 1.244 -4 L HN 0.487 nan 8.230 nan 0.000 0.433 -3 Y N 2.756 122.746 120.300 -0.517 0.000 2.341 -3 Y HA 0.558 5.112 4.550 0.007 0.000 0.337 -3 Y C -0.287 175.195 175.900 -0.698 0.000 1.014 -3 Y CA -1.005 56.856 58.100 -0.398 0.000 1.111 -3 Y CB 1.488 39.844 38.460 -0.173 0.000 1.194 -3 Y HN 0.289 nan 8.280 nan 0.000 0.462 -2 F N 0.956 121.029 119.950 0.205 0.000 2.579 -2 F HA 0.450 4.981 4.527 0.007 0.000 0.324 -2 F C -0.266 175.599 175.800 0.109 0.000 1.058 -2 F CA -1.059 57.023 58.000 0.136 0.000 0.944 -2 F CB 1.819 40.894 39.000 0.125 0.000 1.245 -2 F HN 0.290 nan 8.300 nan 0.000 0.477 -1 Q N 1.143 121.113 119.800 0.283 0.000 2.333 -1 Q HA 0.561 4.905 4.340 0.007 0.000 0.267 -1 Q C -0.744 175.378 176.000 0.204 0.000 1.012 -1 Q CA -0.764 55.152 55.803 0.188 0.000 0.824 -1 Q CB 2.504 31.315 28.738 0.122 0.000 1.290 -1 Q HN 0.822 nan 8.270 nan 0.000 0.449 0 S N 1.600 117.417 115.700 0.194 0.000 2.751 0 S HA 0.456 4.930 4.470 0.007 0.000 0.310 0 S C 0.427 175.106 174.600 0.133 0.000 1.128 0 S CA -0.695 57.641 58.200 0.227 0.000 0.931 0 S CB 1.085 64.509 63.200 0.372 0.000 1.177 0 S HN 0.609 nan 8.310 nan 0.000 0.530 1 M N 1.625 121.258 119.600 0.056 0.000 2.563 1 M HA 0.288 4.772 4.480 0.007 0.000 0.231 1 M C 0.668 176.898 176.300 -0.117 0.000 1.136 1 M CA 0.423 55.663 55.300 -0.099 0.000 1.026 1 M CB -1.121 31.328 32.600 -0.252 0.000 1.597 1 M HN 0.982 nan 8.290 nan 0.000 0.495 2 S N 0.264 115.981 115.700 0.028 0.000 3.471 2 S HA -0.176 4.298 4.470 0.007 0.000 0.577 2 S C 0.303 174.919 174.600 0.027 0.000 0.626 2 S CA -0.107 58.128 58.200 0.059 0.000 1.399 2 S CB -1.311 61.895 63.200 0.010 0.000 0.984 2 S HN 0.461 nan 8.310 nan 0.000 0.905 3 F N 2.814 122.849 119.950 0.141 0.000 2.797 3 F HA 0.193 4.724 4.527 0.006 0.000 0.302 3 F C 1.633 177.581 175.800 0.247 0.000 1.130 3 F CA 0.267 58.400 58.000 0.222 0.000 1.387 3 F CB 0.368 39.586 39.000 0.363 0.000 1.107 3 F HN 0.434 nan 8.300 nan 0.000 0.577 4 S N 0.723 116.579 115.700 0.260 0.000 2.537 4 S HA 0.486 4.960 4.470 0.007 0.000 0.286 4 S C 0.576 175.279 174.600 0.172 0.000 1.299 4 S CA 0.313 58.621 58.200 0.179 0.000 1.067 4 S CB 0.479 63.712 63.200 0.056 0.000 0.864 4 S HN 0.524 nan 8.310 nan 0.000 0.494 5 G N 2.225 111.123 108.800 0.164 0.000 2.337 5 G HA2 0.287 4.251 3.960 0.007 0.000 0.298 5 G HA3 0.287 4.251 3.960 0.007 0.000 0.298 5 G C -2.210 172.639 174.900 -0.085 0.000 1.335 5 G CA -1.052 43.995 45.100 -0.090 0.000 0.875 5 G HN 0.491 nan 8.290 nan 0.000 0.579 6 K N 0.255 120.467 120.400 -0.314 0.000 2.323 6 K HA 0.535 4.859 4.320 0.007 0.000 0.259 6 K C -1.634 174.776 176.600 -0.317 0.000 0.947 6 K CA -0.550 55.663 56.287 -0.123 0.000 0.819 6 K CB 2.147 34.607 32.500 -0.066 0.000 1.109 6 K HN 0.449 nan 8.250 nan 0.000 0.429 7 Y N 0.917 121.246 120.300 0.048 0.000 2.364 7 Y HA 0.197 4.750 4.550 0.006 0.000 0.340 7 Y C 0.254 176.173 175.900 0.031 0.000 0.975 7 Y CA -1.043 57.079 58.100 0.037 0.000 1.089 7 Y CB 1.831 40.318 38.460 0.043 0.000 1.192 7 Y HN 0.476 nan 8.280 nan 0.000 0.454 8 Q N 2.844 122.723 119.800 0.133 0.000 2.296 8 Q HA 0.412 4.756 4.340 0.007 0.000 0.257 8 Q C -1.449 174.601 176.000 0.085 0.000 0.942 8 Q CA -0.750 55.103 55.803 0.083 0.000 0.939 8 Q CB 1.097 29.860 28.738 0.041 0.000 1.198 8 Q HN 0.713 nan 8.270 nan 0.000 0.429 9 L N 4.477 125.741 121.223 0.068 0.000 2.477 9 L HA 0.079 4.423 4.340 0.007 0.000 0.272 9 L C 0.436 177.324 176.870 0.031 0.000 1.157 9 L CA 0.909 55.777 54.840 0.046 0.000 0.889 9 L CB 0.665 42.746 42.059 0.037 0.000 1.158 9 L HN 0.837 nan 8.230 nan 0.000 0.473 10 Q N 2.421 122.237 119.800 0.026 0.000 2.263 10 Q HA 0.191 4.535 4.340 0.007 0.000 0.196 10 Q C 0.322 176.329 176.000 0.012 0.000 0.965 10 Q CA 0.866 56.680 55.803 0.019 0.000 0.851 10 Q CB 0.198 28.948 28.738 0.020 0.000 0.948 10 Q HN 0.723 nan 8.270 nan 0.000 0.516 11 S N -0.300 115.405 115.700 0.009 0.000 2.541 11 S HA 0.460 4.934 4.470 0.007 0.000 0.280 11 S C -1.518 173.090 174.600 0.014 0.000 1.112 11 S CA -0.609 57.598 58.200 0.012 0.000 0.925 11 S CB 2.247 65.453 63.200 0.010 0.000 1.067 11 S HN 0.157 nan 8.310 nan 0.000 0.479 12 Q N 2.212 122.039 119.800 0.045 0.000 2.274 12 Q HA 0.426 4.770 4.340 0.007 0.000 0.268 12 Q C -1.530 174.567 176.000 0.161 0.000 1.015 12 Q CA -0.435 55.429 55.803 0.101 0.000 0.775 12 Q CB 1.458 30.295 28.738 0.165 0.000 1.256 12 Q HN 0.800 nan 8.270 nan 0.000 0.442 13 E N 3.198 123.502 120.200 0.174 0.000 2.171 13 E HA 0.308 4.662 4.350 0.007 0.000 0.271 13 E C -0.856 175.943 176.600 0.333 0.000 0.916 13 E CA -0.815 55.701 56.400 0.193 0.000 0.774 13 E CB 1.044 30.808 29.700 0.106 0.000 1.128 13 E HN 0.788 nan 8.360 nan 0.000 0.403 14 N N 1.484 120.339 118.700 0.259 0.000 2.746 14 N HA -0.238 4.506 4.740 0.007 0.000 0.250 14 N C -0.170 175.418 175.510 0.129 0.000 1.055 14 N CA 0.025 53.200 53.050 0.210 0.000 0.699 14 N CB -0.968 37.635 38.487 0.193 0.000 0.919 14 N HN 0.532 nan 8.380 nan 0.000 0.548 15 F N 0.850 120.809 119.950 0.016 0.000 2.098 15 F HA -0.069 4.463 4.527 0.007 0.000 0.294 15 F C 2.129 177.814 175.800 -0.191 0.000 1.107 15 F CA 1.681 59.550 58.000 -0.217 0.000 1.234 15 F CB 0.117 39.122 39.000 0.008 0.000 1.002 15 F HN 0.199 nan 8.300 nan 0.000 0.472 16 E N 0.658 120.876 120.200 0.031 0.000 2.047 16 E HA -0.155 4.199 4.350 0.007 0.000 0.191 16 E C 2.387 178.922 176.600 -0.109 0.000 0.987 16 E CA 1.018 57.399 56.400 -0.033 0.000 0.799 16 E CB -0.618 29.141 29.700 0.098 0.000 0.752 16 E HN 0.476 nan 8.360 nan 0.000 0.449 17 A N 1.649 124.438 122.820 -0.052 0.000 1.858 17 A HA -0.195 4.129 4.320 0.007 0.000 0.216 17 A C 2.038 179.557 177.584 -0.107 0.000 1.190 17 A CA 1.324 53.331 52.037 -0.050 0.000 0.617 17 A CB -0.914 18.089 19.000 0.006 0.000 0.827 17 A HN 0.290 nan 8.150 nan 0.000 0.443 18 F N -0.380 119.403 119.950 -0.278 0.000 2.010 18 F HA -0.243 4.287 4.527 0.004 0.000 0.296 18 F C 2.296 177.862 175.800 -0.391 0.000 1.146 18 F CA 2.582 60.378 58.000 -0.341 0.000 1.181 18 F CB -0.370 38.307 39.000 -0.537 0.000 0.965 18 F HN 0.185 nan 8.300 nan 0.000 0.480 19 M N 0.720 120.125 119.600 -0.324 0.000 2.192 19 M HA -0.278 4.206 4.480 0.007 0.000 0.256 19 M C 1.957 178.073 176.300 -0.307 0.000 1.076 19 M CA 1.715 56.784 55.300 -0.384 0.000 1.075 19 M CB -0.635 31.560 32.600 -0.675 0.000 1.368 19 M HN 0.115 nan 8.290 nan 0.000 0.406 20 K N -1.336 118.903 120.400 -0.267 0.000 2.007 20 K HA 0.018 4.342 4.320 0.007 0.000 0.206 20 K C 1.963 178.436 176.600 -0.213 0.000 1.047 20 K CA 1.214 57.388 56.287 -0.188 0.000 0.937 20 K CB -0.334 32.086 32.500 -0.134 0.000 0.718 20 K HN 0.348 nan 8.250 nan 0.000 0.438 21 A N 1.902 124.559 122.820 -0.272 0.000 2.042 21 A HA -0.180 4.144 4.320 0.007 0.000 0.222 21 A C 1.993 179.391 177.584 -0.308 0.000 1.167 21 A CA 1.769 53.635 52.037 -0.285 0.000 0.649 21 A CB -0.868 17.922 19.000 -0.350 0.000 0.809 21 A HN 0.552 nan 8.150 nan 0.000 0.457 22 I N -5.123 115.219 120.570 -0.381 0.000 3.883 22 I HA 0.484 4.658 4.170 0.007 0.000 0.326 22 I C 1.027 177.044 176.117 -0.166 0.000 1.283 22 I CA 0.567 61.693 61.300 -0.290 0.000 1.161 22 I CB -0.105 37.684 38.000 -0.352 0.000 1.012 22 I HN 0.387 nan 8.210 nan 0.000 0.421 23 G N 2.361 111.070 108.800 -0.151 0.000 2.270 23 G HA2 -0.202 3.762 3.960 0.007 0.000 0.224 23 G HA3 -0.202 3.762 3.960 0.007 0.000 0.224 23 G C -0.616 174.239 174.900 -0.074 0.000 1.079 23 G CA -0.026 45.016 45.100 -0.096 0.000 0.807 23 G HN 0.378 nan 8.290 nan 0.000 0.492 24 L N 0.569 121.740 121.223 -0.087 0.000 2.322 24 L HA 0.722 5.066 4.340 0.007 0.000 0.279 24 L C -1.853 174.993 176.870 -0.040 0.000 1.036 24 L CA -2.134 52.672 54.840 -0.055 0.000 0.807 24 L CB 1.238 43.258 42.059 -0.065 0.000 1.226 24 L HN -0.035 nan 8.230 nan 0.000 0.433 25 P HA 0.040 nan 4.420 nan 0.000 0.263 25 P C 0.164 177.468 177.300 0.006 0.000 1.195 25 P CA -0.080 63.017 63.100 -0.005 0.000 0.762 25 P CB 0.561 32.264 31.700 0.004 0.000 0.799 26 E N 2.233 122.435 120.200 0.004 0.000 2.208 26 E HA -0.269 4.085 4.350 0.007 0.000 0.202 26 E C 1.457 178.079 176.600 0.036 0.000 1.014 26 E CA 1.411 57.822 56.400 0.018 0.000 0.819 26 E CB 0.036 29.743 29.700 0.011 0.000 0.735 26 E HN 0.511 nan 8.360 nan 0.000 0.469 27 E N 0.754 120.971 120.200 0.029 0.000 2.002 27 E HA -0.170 4.184 4.350 0.007 0.000 0.205 27 E C 2.260 178.891 176.600 0.051 0.000 1.020 27 E CA 1.276 57.696 56.400 0.033 0.000 0.856 27 E CB -0.716 29.000 29.700 0.026 0.000 0.788 27 E HN 0.191 nan 8.360 nan 0.000 0.477 28 L N 0.239 121.496 121.223 0.056 0.000 2.034 28 L HA -0.289 4.055 4.340 0.007 0.000 0.217 28 L C 2.676 179.628 176.870 0.136 0.000 1.077 28 L CA 1.681 56.570 54.840 0.082 0.000 0.769 28 L CB -0.660 41.444 42.059 0.075 0.000 0.890 28 L HN 0.323 nan 8.230 nan 0.000 0.435 29 I N -0.683 119.972 120.570 0.143 0.000 2.091 29 I HA -0.326 3.848 4.170 0.007 0.000 0.239 29 I C 2.511 178.788 176.117 0.267 0.000 1.061 29 I CA 1.376 62.833 61.300 0.262 0.000 1.317 29 I CB -0.437 37.644 38.000 0.135 0.000 1.031 29 I HN 0.410 nan 8.210 nan 0.000 0.401 30 Q N 0.384 120.268 119.800 0.139 0.000 2.500 30 Q HA -0.175 4.169 4.340 0.007 0.000 0.213 30 Q C 1.863 177.895 176.000 0.054 0.000 0.974 30 Q CA 1.021 56.877 55.803 0.089 0.000 0.918 30 Q CB -0.137 28.636 28.738 0.059 0.000 0.980 30 Q HN 0.473 nan 8.270 nan 0.000 0.505 31 K N -0.142 120.297 120.400 0.066 0.000 2.099 31 K HA 0.032 4.355 4.320 0.007 0.000 0.203 31 K C 1.851 178.454 176.600 0.006 0.000 1.047 31 K CA 1.049 57.358 56.287 0.037 0.000 0.963 31 K CB -0.093 32.436 32.500 0.048 0.000 0.759 31 K HN 0.179 nan 8.250 nan 0.000 0.451 32 G N 0.169 108.983 108.800 0.023 0.000 2.880 32 G HA2 -0.078 3.886 3.960 0.007 0.000 0.209 32 G HA3 -0.078 3.886 3.960 0.007 0.000 0.209 32 G C 0.900 175.551 174.900 -0.416 0.000 1.157 32 G CA -0.036 45.014 45.100 -0.083 0.000 0.779 32 G HN 0.182 nan 8.290 nan 0.000 0.539 33 K N 0.218 120.394 120.400 -0.373 0.000 2.071 33 K HA -0.147 4.177 4.320 0.007 0.000 0.217 33 K C 0.282 176.630 176.600 -0.420 0.000 1.054 33 K CA 1.628 57.616 56.287 -0.499 0.000 0.937 33 K CB 0.045 32.479 32.500 -0.109 0.000 0.719 33 K HN 0.122 nan 8.250 nan 0.000 0.454 34 D N -0.028 120.237 120.400 -0.226 0.000 2.863 34 D HA 0.234 4.878 4.640 0.007 0.000 0.323 34 D C -0.852 175.380 176.300 -0.112 0.000 1.286 34 D CA 0.059 53.971 54.000 -0.147 0.000 0.921 34 D CB 0.313 41.067 40.800 -0.078 0.000 1.024 34 D HN 0.088 nan 8.370 nan 0.000 0.505 35 I N 1.109 121.595 120.570 -0.139 0.000 2.448 35 I HA 0.170 4.344 4.170 0.007 0.000 0.281 35 I C 0.099 176.185 176.117 -0.053 0.000 1.027 35 I CA -0.584 60.670 61.300 -0.076 0.000 1.111 35 I CB 1.509 39.473 38.000 -0.060 0.000 1.236 35 I HN -0.371 nan 8.210 nan 0.000 0.452 36 K N 5.301 125.685 120.400 -0.026 0.000 2.231 36 K HA 0.397 4.721 4.320 0.007 0.000 0.275 36 K C 0.498 177.106 176.600 0.014 0.000 1.105 36 K CA -0.265 56.020 56.287 -0.004 0.000 0.931 36 K CB 1.296 33.795 32.500 -0.001 0.000 1.296 36 K HN 0.735 nan 8.250 nan 0.000 0.446 37 G N 0.855 109.672 108.800 0.029 0.000 2.531 37 G HA2 0.397 4.361 3.960 0.007 0.000 0.281 37 G HA3 0.397 4.361 3.960 0.007 0.000 0.281 37 G C -0.740 174.196 174.900 0.061 0.000 1.382 37 G CA -0.495 44.631 45.100 0.043 0.000 1.045 37 G HN 0.290 nan 8.290 nan 0.000 0.533 38 V N 0.492 120.448 119.914 0.071 0.000 2.409 38 V HA 0.414 4.538 4.120 0.007 0.000 0.290 38 V C -0.058 176.108 176.094 0.119 0.000 1.017 38 V CA -0.671 61.684 62.300 0.091 0.000 0.841 38 V CB 1.005 32.867 31.823 0.065 0.000 1.003 38 V HN 0.632 nan 8.190 nan 0.000 0.426 39 S N 3.531 119.330 115.700 0.165 0.000 2.646 39 S HA 0.585 5.059 4.470 0.007 0.000 0.276 39 S C -0.290 174.464 174.600 0.256 0.000 1.222 39 S CA -0.533 57.782 58.200 0.192 0.000 1.014 39 S CB 1.631 64.940 63.200 0.182 0.000 0.991 39 S HN 0.856 nan 8.310 nan 0.000 0.533 40 E N 1.268 121.617 120.200 0.249 0.000 2.293 40 E HA 0.595 4.949 4.350 0.007 0.000 0.270 40 E C -1.603 175.181 176.600 0.307 0.000 0.879 40 E CA -0.548 56.009 56.400 0.263 0.000 0.756 40 E CB 1.086 30.881 29.700 0.159 0.000 1.208 40 E HN 0.532 nan 8.360 nan 0.000 0.428 41 I N 2.865 123.636 120.570 0.335 0.000 2.647 41 I HA 0.395 4.569 4.170 0.007 0.000 0.295 41 I C -1.028 175.211 176.117 0.203 0.000 1.078 41 I CA -1.138 60.355 61.300 0.321 0.000 1.048 41 I CB 2.316 40.539 38.000 0.371 0.000 1.239 41 I HN 0.271 nan 8.210 nan 0.000 0.421 42 V N 5.176 125.155 119.914 0.109 0.000 2.419 42 V HA 0.287 4.411 4.120 0.007 0.000 0.287 42 V C -0.484 175.491 176.094 -0.198 0.000 1.017 42 V CA -0.490 61.806 62.300 -0.007 0.000 0.844 42 V CB 1.523 33.353 31.823 0.011 0.000 1.011 42 V HN 0.765 nan 8.190 nan 0.000 0.429 43 Q N 4.128 123.743 119.800 -0.309 0.000 2.307 43 Q HA 0.530 4.874 4.340 0.007 0.000 0.262 43 Q C -0.964 174.816 176.000 -0.368 0.000 0.961 43 Q CA -0.474 54.908 55.803 -0.702 0.000 0.882 43 Q CB 1.376 29.576 28.738 -0.897 0.000 1.264 43 Q HN 0.773 nan 8.270 nan 0.000 0.446 44 N N 3.267 121.774 118.700 -0.321 0.000 2.617 44 N HA 0.404 5.148 4.740 0.007 0.000 0.263 44 N C -0.184 175.268 175.510 -0.097 0.000 1.074 44 N CA 0.469 53.447 53.050 -0.119 0.000 0.841 44 N CB 1.787 40.268 38.487 -0.009 0.000 1.221 44 N HN 0.975 nan 8.380 nan 0.000 0.529 45 G N 1.727 110.474 108.800 -0.088 0.000 2.591 45 G HA2 -0.422 3.542 3.960 0.007 0.000 0.298 45 G HA3 -0.422 3.542 3.960 0.007 0.000 0.298 45 G C 0.860 175.768 174.900 0.014 0.000 1.195 45 G CA 0.410 45.499 45.100 -0.018 0.000 0.989 45 G HN 0.509 nan 8.290 nan 0.000 0.551 46 K N 0.453 120.911 120.400 0.095 0.000 2.288 46 K HA 0.006 4.330 4.320 0.007 0.000 0.201 46 K C 1.202 177.944 176.600 0.236 0.000 1.048 46 K CA 0.652 57.058 56.287 0.199 0.000 0.956 46 K CB -0.048 32.555 32.500 0.172 0.000 0.746 46 K HN 0.590 nan 8.250 nan 0.000 0.461 47 H N -0.445 118.615 119.070 -0.016 0.000 2.548 47 H HA 0.128 4.688 4.556 0.007 0.000 0.331 47 H C -1.133 174.018 175.328 -0.295 0.000 1.093 47 H CA -0.063 55.943 56.048 -0.070 0.000 1.367 47 H CB 0.433 30.147 29.762 -0.079 0.000 1.455 47 H HN -0.203 nan 8.280 nan 0.000 0.519 48 F N 2.898 122.104 119.950 -1.239 0.000 2.563 48 F HA 0.412 4.943 4.527 0.006 0.000 0.316 48 F C -0.011 175.235 175.800 -0.925 0.000 1.076 48 F CA -0.772 56.583 58.000 -1.076 0.000 0.921 48 F CB 1.947 40.122 39.000 -1.375 0.000 1.209 48 F HN 0.385 nan 8.300 nan 0.000 0.462 49 K N 3.466 123.748 120.400 -0.196 0.000 2.535 49 K HA 0.601 4.925 4.320 0.007 0.000 0.250 49 K C -1.881 174.869 176.600 0.248 0.000 0.948 49 K CA -0.519 55.768 56.287 0.001 0.000 0.796 49 K CB 1.931 34.427 32.500 -0.006 0.000 1.216 49 K HN 0.584 nan 8.250 nan 0.000 0.432 50 F N -0.973 118.995 119.950 0.030 0.000 2.631 50 F HA 0.590 5.120 4.527 0.006 0.000 0.308 50 F C -1.116 174.729 175.800 0.074 0.000 1.097 50 F CA -0.900 57.147 58.000 0.078 0.000 0.952 50 F CB 1.982 41.051 39.000 0.116 0.000 1.307 50 F HN 0.135 nan 8.300 nan 0.000 0.450 51 T N 4.224 118.854 114.554 0.126 0.000 2.841 51 T HA 0.617 4.971 4.350 0.007 0.000 0.285 51 T C -0.889 173.901 174.700 0.151 0.000 0.991 51 T CA -0.497 61.624 62.100 0.035 0.000 0.966 51 T CB 1.488 70.380 68.868 0.040 0.000 0.962 51 T HN 0.483 nan 8.240 nan 0.000 0.438 52 I N 3.479 124.131 120.570 0.136 0.000 2.378 52 I HA 0.346 4.520 4.170 0.007 0.000 0.291 52 I C 0.713 176.905 176.117 0.126 0.000 0.992 52 I CA -1.016 60.387 61.300 0.172 0.000 1.154 52 I CB 1.092 39.224 38.000 0.220 0.000 1.315 52 I HN 0.681 nan 8.210 nan 0.000 0.448 53 T N 2.494 117.121 114.554 0.122 0.000 2.738 53 T HA 0.758 5.112 4.350 0.007 0.000 0.298 53 T C 0.020 174.802 174.700 0.137 0.000 0.962 53 T CA -0.692 61.471 62.100 0.107 0.000 0.972 53 T CB 1.083 70.002 68.868 0.086 0.000 0.928 53 T HN 0.744 nan 8.240 nan 0.000 0.474 54 A N 3.118 126.037 122.820 0.165 0.000 2.409 54 A HA 0.853 5.177 4.320 0.007 0.000 0.300 54 A C 1.076 178.821 177.584 0.268 0.000 1.273 54 A CA -0.065 52.122 52.037 0.250 0.000 0.774 54 A CB 0.080 19.244 19.000 0.273 0.000 1.144 54 A HN 1.834 nan 8.150 nan 0.000 0.472 55 G N 1.898 110.843 108.800 0.242 0.000 2.557 55 G HA2 -0.268 3.696 3.960 0.007 0.000 0.292 55 G HA3 -0.268 3.696 3.960 0.007 0.000 0.292 55 G C 1.079 176.038 174.900 0.097 0.000 1.162 55 G CA 0.686 45.893 45.100 0.179 0.000 0.964 55 G HN 1.378 nan 8.290 nan 0.000 0.541 56 S N 0.900 116.669 115.700 0.114 0.000 2.539 56 S HA 0.315 4.789 4.470 0.007 0.000 0.221 56 S C 0.653 175.298 174.600 0.074 0.000 0.987 56 S CA 0.473 58.717 58.200 0.073 0.000 0.929 56 S CB 0.455 63.694 63.200 0.063 0.000 0.832 56 S HN 0.524 nan 8.310 nan 0.000 0.492 57 K N 1.940 122.397 120.400 0.096 0.000 2.206 57 K HA 0.528 4.852 4.320 0.007 0.000 0.264 57 K C -1.029 175.620 176.600 0.081 0.000 0.967 57 K CA -0.338 55.999 56.287 0.082 0.000 0.844 57 K CB 1.785 34.339 32.500 0.090 0.000 1.099 57 K HN -0.066 nan 8.250 nan 0.000 0.441 58 V N 5.083 125.032 119.914 0.059 0.000 2.427 58 V HA 0.429 4.553 4.120 0.007 0.000 0.286 58 V C -0.079 176.036 176.094 0.036 0.000 1.034 58 V CA -0.739 61.593 62.300 0.053 0.000 0.893 58 V CB 1.120 32.966 31.823 0.038 0.000 0.982 58 V HN 0.615 nan 8.190 nan 0.000 0.452 59 I N 3.983 124.571 120.570 0.030 0.000 2.466 59 I HA 0.459 4.633 4.170 0.007 0.000 0.289 59 I C -0.394 175.672 176.117 -0.084 0.000 1.026 59 I CA -0.499 60.796 61.300 -0.009 0.000 1.078 59 I CB 1.927 39.937 38.000 0.016 0.000 1.249 59 I HN 0.644 nan 8.210 nan 0.000 0.429 60 Q N 4.882 124.611 119.800 -0.118 0.000 2.241 60 Q HA 0.450 4.794 4.340 0.007 0.000 0.254 60 Q C -1.053 174.756 176.000 -0.317 0.000 0.917 60 Q CA -0.290 55.392 55.803 -0.203 0.000 0.919 60 Q CB 1.506 30.174 28.738 -0.116 0.000 1.237 60 Q HN 0.533 nan 8.270 nan 0.000 0.434 61 N N 1.725 120.060 118.700 -0.609 0.000 2.484 61 N HA 0.313 5.057 4.740 0.007 0.000 0.269 61 N C -1.975 173.222 175.510 -0.521 0.000 1.237 61 N CA -0.507 52.167 53.050 -0.627 0.000 0.838 61 N CB 2.225 40.224 38.487 -0.814 0.000 1.593 61 N HN 0.727 nan 8.380 nan 0.000 0.485 62 E N 0.865 121.030 120.200 -0.059 0.000 2.366 62 E HA 0.619 4.973 4.350 0.007 0.000 0.278 62 E C -1.609 175.167 176.600 0.293 0.000 0.923 62 E CA -0.626 55.832 56.400 0.096 0.000 0.761 62 E CB 1.853 31.602 29.700 0.082 0.000 1.231 62 E HN 0.382 nan 8.360 nan 0.000 0.443 63 F N -0.997 119.043 119.950 0.149 0.000 2.741 63 F HA 0.618 5.148 4.527 0.006 0.000 0.311 63 F C -1.652 174.244 175.800 0.159 0.000 1.149 63 F CA -0.807 57.272 58.000 0.131 0.000 0.930 63 F CB 1.694 40.740 39.000 0.077 0.000 1.312 63 F HN 0.214 nan 8.300 nan 0.000 0.450 64 T N 2.131 116.919 114.554 0.391 0.000 2.809 64 T HA 0.520 4.874 4.350 0.007 0.000 0.284 64 T C -0.718 174.187 174.700 0.342 0.000 0.992 64 T CA -0.612 61.669 62.100 0.303 0.000 0.957 64 T CB 1.591 70.600 68.868 0.235 0.000 0.942 64 T HN 0.675 nan 8.240 nan 0.000 0.439 65 V N 3.292 123.398 119.914 0.321 0.000 2.644 65 V HA 0.282 4.406 4.120 0.007 0.000 0.305 65 V C 1.672 177.830 176.094 0.107 0.000 1.053 65 V CA 1.744 64.159 62.300 0.191 0.000 1.186 65 V CB 0.124 32.025 31.823 0.130 0.000 0.895 65 V HN 1.291 nan 8.190 nan 0.000 0.490 66 G N 3.683 112.509 108.800 0.043 0.000 2.199 66 G HA2 -0.218 3.746 3.960 0.007 0.000 0.254 66 G HA3 -0.218 3.746 3.960 0.007 0.000 0.254 66 G C 0.033 174.960 174.900 0.044 0.000 0.982 66 G CA 0.325 45.441 45.100 0.026 0.000 0.632 66 G HN 0.684 nan 8.290 nan 0.000 0.529 67 E N 0.285 120.528 120.200 0.072 0.000 2.221 67 E HA 0.478 4.832 4.350 0.007 0.000 0.268 67 E C -0.254 176.381 176.600 0.059 0.000 0.933 67 E CA -0.721 55.721 56.400 0.071 0.000 0.809 67 E CB 1.513 31.271 29.700 0.095 0.000 1.190 67 E HN 0.306 nan 8.360 nan 0.000 0.406 68 E N 1.880 122.106 120.200 0.043 0.000 2.257 68 E HA 0.136 4.490 4.350 0.007 0.000 0.278 68 E C -1.161 175.465 176.600 0.043 0.000 1.049 68 E CA -0.222 56.195 56.400 0.028 0.000 0.876 68 E CB 0.448 30.160 29.700 0.021 0.000 1.035 68 E HN 0.392 nan 8.360 nan 0.000 0.419 69 C N 3.509 122.831 119.300 0.038 0.000 2.771 69 C HA 0.402 4.866 4.460 0.007 0.000 0.333 69 C C -0.263 174.737 174.990 0.017 0.000 1.267 69 C CA -0.674 58.381 59.018 0.062 0.000 1.721 69 C CB 1.627 29.456 27.740 0.149 0.000 2.222 69 C HN 0.820 nan 8.230 nan 0.000 0.485 70 E N 1.165 121.379 120.200 0.024 0.000 2.134 70 E HA 0.634 4.988 4.350 0.007 0.000 0.278 70 E C -1.396 175.189 176.600 -0.026 0.000 0.959 70 E CA -0.148 56.244 56.400 -0.013 0.000 0.783 70 E CB 0.570 30.268 29.700 -0.003 0.000 1.095 70 E HN 0.453 nan 8.360 nan 0.000 0.399 71 L N 3.257 124.427 121.223 -0.088 0.000 2.333 71 L HA 0.445 4.789 4.340 0.007 0.000 0.269 71 L C -0.210 176.593 176.870 -0.112 0.000 1.010 71 L CA -1.035 53.742 54.840 -0.105 0.000 0.818 71 L CB 1.893 43.832 42.059 -0.201 0.000 1.306 71 L HN 0.578 nan 8.230 nan 0.000 0.430 72 E N 0.984 121.135 120.200 -0.082 0.000 2.130 72 E HA 0.203 4.557 4.350 0.007 0.000 0.284 72 E C -0.547 176.028 176.600 -0.042 0.000 1.018 72 E CA -0.332 56.035 56.400 -0.055 0.000 0.817 72 E CB 1.068 30.743 29.700 -0.042 0.000 1.078 72 E HN 0.482 nan 8.360 nan 0.000 0.396 73 T N 4.725 119.260 114.554 -0.032 0.000 2.748 73 T HA 0.000 4.354 4.350 0.007 0.000 0.304 73 T C 1.556 176.300 174.700 0.073 0.000 1.041 73 T CA -0.069 62.047 62.100 0.028 0.000 1.033 73 T CB 0.450 69.353 68.868 0.059 0.000 0.995 73 T HN 0.601 nan 8.240 nan 0.000 0.536 74 M N 0.843 120.523 119.600 0.133 0.000 2.254 74 M HA -0.049 4.435 4.480 0.007 0.000 0.265 74 M C 2.564 178.915 176.300 0.085 0.000 1.066 74 M CA 1.408 56.786 55.300 0.131 0.000 1.123 74 M CB -1.016 31.699 32.600 0.192 0.000 1.388 74 M HN 0.805 nan 8.290 nan 0.000 0.425 75 T N -2.087 112.508 114.554 0.069 0.000 3.051 75 T HA 0.118 4.472 4.350 0.007 0.000 0.269 75 T C 1.597 176.314 174.700 0.030 0.000 1.127 75 T CA 1.225 63.346 62.100 0.035 0.000 1.107 75 T CB -0.322 68.558 68.868 0.021 0.000 0.898 75 T HN 0.676 nan 8.240 nan 0.000 0.517 76 G N 1.031 109.851 108.800 0.034 0.000 2.232 76 G HA2 -0.245 3.719 3.960 0.007 0.000 0.226 76 G HA3 -0.245 3.719 3.960 0.007 0.000 0.226 76 G C -0.104 174.802 174.900 0.010 0.000 0.996 76 G CA 0.170 45.282 45.100 0.021 0.000 0.626 76 G HN 0.955 nan 8.290 nan 0.000 0.509 77 E N 1.445 121.652 120.200 0.012 0.000 2.383 77 E HA 0.428 4.782 4.350 0.007 0.000 0.264 77 E C -0.029 176.566 176.600 -0.008 0.000 1.050 77 E CA -0.321 56.082 56.400 0.005 0.000 0.896 77 E CB 0.402 30.109 29.700 0.011 0.000 0.982 77 E HN 0.360 nan 8.360 nan 0.000 0.424 78 K N 2.091 122.482 120.400 -0.014 0.000 2.205 78 K HA 0.329 4.653 4.320 0.007 0.000 0.279 78 K C -0.595 175.985 176.600 -0.034 0.000 1.027 78 K CA -0.676 55.593 56.287 -0.030 0.000 0.932 78 K CB 1.593 34.080 32.500 -0.022 0.000 1.032 78 K HN 0.450 nan 8.250 nan 0.000 0.466 79 V N -0.900 118.972 119.914 -0.070 0.000 2.808 79 V HA 0.426 4.550 4.120 0.007 0.000 0.308 79 V C -1.066 174.974 176.094 -0.089 0.000 1.099 79 V CA -1.184 61.076 62.300 -0.066 0.000 0.920 79 V CB 1.664 33.445 31.823 -0.071 0.000 1.014 79 V HN 0.623 nan 8.190 nan 0.000 0.425 80 K N 2.350 122.727 120.400 -0.039 0.000 2.248 80 K HA 0.736 5.060 4.320 0.007 0.000 0.281 80 K C -0.318 176.270 176.600 -0.020 0.000 1.054 80 K CA -0.104 56.165 56.287 -0.030 0.000 0.903 80 K CB 1.661 34.158 32.500 -0.006 0.000 1.077 80 K HN 0.984 nan 8.250 nan 0.000 0.474 81 T N 0.810 115.340 114.554 -0.041 0.000 2.816 81 T HA 0.407 4.761 4.350 0.007 0.000 0.299 81 T C -1.567 173.106 174.700 -0.045 0.000 1.230 81 T CA -0.626 61.462 62.100 -0.021 0.000 1.007 81 T CB 1.372 70.242 68.868 0.003 0.000 1.289 81 T HN 0.143 nan 8.240 nan 0.000 0.508 82 V N 2.951 122.840 119.914 -0.043 0.000 2.384 82 V HA 0.536 4.660 4.120 0.007 0.000 0.287 82 V C -0.073 175.946 176.094 -0.125 0.000 1.020 82 V CA -0.677 61.587 62.300 -0.059 0.000 0.850 82 V CB 1.518 33.324 31.823 -0.029 0.000 0.987 82 V HN 0.748 nan 8.190 nan 0.000 0.436 83 V N 4.889 124.673 119.914 -0.215 0.000 2.465 83 V HA 0.447 4.571 4.120 0.007 0.000 0.279 83 V C -0.000 175.963 176.094 -0.218 0.000 1.045 83 V CA -0.319 61.766 62.300 -0.358 0.000 0.938 83 V CB 1.507 32.807 31.823 -0.872 0.000 0.986 83 V HN 0.937 nan 8.190 nan 0.000 0.467 84 Q N 2.655 122.330 119.800 -0.209 0.000 2.378 84 Q HA 0.745 5.089 4.340 0.007 0.000 0.276 84 Q C -1.239 174.648 176.000 -0.188 0.000 1.083 84 Q CA -0.609 55.098 55.803 -0.161 0.000 0.856 84 Q CB 2.104 30.766 28.738 -0.126 0.000 1.383 84 Q HN 0.680 nan 8.270 nan 0.000 0.458 85 L N 0.409 121.528 121.223 -0.173 0.000 2.329 85 L HA 0.590 4.934 4.340 0.007 0.000 0.279 85 L C -1.250 175.548 176.870 -0.122 0.000 1.014 85 L CA 0.020 54.769 54.840 -0.152 0.000 0.814 85 L CB 1.843 43.824 42.059 -0.131 0.000 1.257 85 L HN 0.634 nan 8.230 nan 0.000 0.424 86 E N 3.411 123.571 120.200 -0.065 0.000 2.199 86 E HA 0.576 4.930 4.350 0.007 0.000 0.265 86 E C 0.108 176.719 176.600 0.019 0.000 0.882 86 E CA 0.024 56.404 56.400 -0.032 0.000 0.759 86 E CB 1.482 31.162 29.700 -0.034 0.000 1.148 86 E HN 1.032 nan 8.360 nan 0.000 0.412 87 G N 3.898 112.719 108.800 0.035 0.000 2.552 87 G HA2 -0.343 3.621 3.960 0.007 0.000 0.265 87 G HA3 -0.343 3.621 3.960 0.007 0.000 0.265 87 G C 0.236 175.198 174.900 0.103 0.000 1.234 87 G CA 0.514 45.655 45.100 0.068 0.000 0.944 87 G HN 0.755 nan 8.290 nan 0.000 0.568 88 D N -0.412 120.054 120.400 0.111 0.000 2.469 88 D HA 0.185 4.829 4.640 0.007 0.000 0.215 88 D C 1.000 177.397 176.300 0.161 0.000 1.154 88 D CA 0.837 54.924 54.000 0.144 0.000 0.832 88 D CB -0.085 40.781 40.800 0.110 0.000 1.008 88 D HN 0.711 nan 8.370 nan 0.000 0.506 89 N N 0.079 118.880 118.700 0.168 0.000 2.301 89 N HA 0.076 4.820 4.740 0.007 0.000 0.247 89 N C -0.662 175.055 175.510 0.345 0.000 1.347 89 N CA -0.333 52.827 53.050 0.183 0.000 0.844 89 N CB 0.344 38.825 38.487 -0.010 0.000 1.332 89 N HN -0.049 nan 8.380 nan 0.000 0.494 90 K N 1.189 121.750 120.400 0.269 0.000 2.463 90 K HA 0.450 4.774 4.320 0.007 0.000 0.255 90 K C -1.091 175.485 176.600 -0.040 0.000 0.942 90 K CA -0.489 55.863 56.287 0.109 0.000 0.814 90 K CB 2.367 34.885 32.500 0.030 0.000 1.122 90 K HN 0.047 nan 8.250 nan 0.000 0.425 91 L N 3.868 124.985 121.223 -0.177 0.000 2.296 91 L HA 0.523 4.867 4.340 0.007 0.000 0.286 91 L C -0.699 176.014 176.870 -0.263 0.000 1.023 91 L CA -1.063 53.570 54.840 -0.345 0.000 0.812 91 L CB 1.643 43.346 42.059 -0.594 0.000 1.223 91 L HN 0.241 nan 8.230 nan 0.000 0.421 92 V N 1.879 121.650 119.914 -0.239 0.000 2.709 92 V HA 0.716 4.840 4.120 0.007 0.000 0.308 92 V C -0.257 175.729 176.094 -0.179 0.000 1.062 92 V CA -0.455 61.736 62.300 -0.182 0.000 0.901 92 V CB 2.018 33.765 31.823 -0.126 0.000 1.003 92 V HN 0.789 nan 8.190 nan 0.000 0.425 93 T N 2.202 116.677 114.554 -0.132 0.000 2.840 93 T HA 0.657 5.011 4.350 0.007 0.000 0.317 93 T C -1.164 173.522 174.700 -0.023 0.000 1.401 93 T CA -0.181 61.879 62.100 -0.067 0.000 1.028 93 T CB 2.144 70.975 68.868 -0.061 0.000 1.317 93 T HN 0.789 nan 8.240 nan 0.000 0.495 94 T N 3.322 117.886 114.554 0.016 0.000 2.916 94 T HA 0.797 5.151 4.350 0.007 0.000 0.298 94 T C -1.450 173.277 174.700 0.045 0.000 1.031 94 T CA -0.587 61.458 62.100 -0.092 0.000 0.993 94 T CB 0.652 69.472 68.868 -0.079 0.000 1.045 94 T HN 0.591 nan 8.240 nan 0.000 0.454 95 F N -0.690 119.243 119.950 -0.028 0.000 2.688 95 F HA 0.595 5.125 4.527 0.006 0.000 0.308 95 F C 0.042 175.838 175.800 -0.007 0.000 1.117 95 F CA -1.537 56.451 58.000 -0.020 0.000 0.976 95 F CB 1.133 40.119 39.000 -0.022 0.000 1.291 95 F HN 0.401 nan 8.300 nan 0.000 0.439 96 K N 2.222 122.694 120.400 0.119 0.000 3.003 96 K HA -0.339 3.985 4.320 0.007 0.000 0.257 96 K C -0.013 176.543 176.600 -0.074 0.000 0.958 96 K CA 1.433 57.746 56.287 0.044 0.000 0.707 96 K CB -1.500 31.078 32.500 0.130 0.000 1.279 96 K HN 1.013 nan 8.250 nan 0.000 0.479 97 N N -1.369 117.267 118.700 -0.107 0.000 2.782 97 N HA -0.203 4.541 4.740 0.007 0.000 0.251 97 N C -0.555 174.847 175.510 -0.180 0.000 1.101 97 N CA 1.206 54.182 53.050 -0.124 0.000 0.764 97 N CB -0.688 37.749 38.487 -0.083 0.000 1.122 97 N HN 0.397 nan 8.380 nan 0.000 0.561 98 I N 0.607 120.976 120.570 -0.335 0.000 2.362 98 I HA 0.170 4.344 4.170 0.007 0.000 0.289 98 I C 0.340 176.207 176.117 -0.416 0.000 0.994 98 I CA -0.606 60.487 61.300 -0.345 0.000 1.158 98 I CB 1.638 39.377 38.000 -0.435 0.000 1.315 98 I HN -0.004 nan 8.210 nan 0.000 0.451 99 K N 5.299 125.568 120.400 -0.218 0.000 2.264 99 K HA 0.311 4.635 4.320 0.007 0.000 0.277 99 K C -0.505 176.003 176.600 -0.154 0.000 1.067 99 K CA -0.115 56.065 56.287 -0.178 0.000 0.900 99 K CB 1.081 33.517 32.500 -0.108 0.000 1.124 99 K HN 0.594 nan 8.250 nan 0.000 0.469 100 S N 3.772 119.376 115.700 -0.159 0.000 2.429 100 S HA 0.373 4.847 4.470 0.007 0.000 0.302 100 S C -0.848 173.682 174.600 -0.115 0.000 1.115 100 S CA -0.656 57.479 58.200 -0.109 0.000 1.095 100 S CB 0.828 64.016 63.200 -0.019 0.000 0.987 100 S HN 0.352 nan 8.310 nan 0.000 0.474 101 V N 5.324 125.166 119.914 -0.119 0.000 2.444 101 V HA 0.464 4.588 4.120 0.007 0.000 0.294 101 V C -0.189 175.829 176.094 -0.127 0.000 1.022 101 V CA -0.671 61.558 62.300 -0.117 0.000 0.850 101 V CB 1.899 33.668 31.823 -0.089 0.000 0.992 101 V HN 0.916 nan 8.190 nan 0.000 0.426 102 T N 4.707 119.176 114.554 -0.141 0.000 2.772 102 T HA 0.457 4.811 4.350 0.007 0.000 0.288 102 T C -0.445 174.239 174.700 -0.027 0.000 0.994 102 T CA -0.339 61.684 62.100 -0.127 0.000 0.951 102 T CB 1.186 69.930 68.868 -0.207 0.000 0.933 102 T HN 0.782 nan 8.240 nan 0.000 0.447 103 E N 3.112 123.311 120.200 -0.002 0.000 2.212 103 E HA 0.555 4.909 4.350 0.007 0.000 0.268 103 E C -1.357 175.269 176.600 0.044 0.000 0.902 103 E CA -0.842 55.590 56.400 0.053 0.000 0.779 103 E CB 1.262 30.965 29.700 0.005 0.000 1.172 103 E HN 0.369 nan 8.360 nan 0.000 0.409 104 L N 4.928 126.171 121.223 0.034 0.000 2.343 104 L HA 0.498 4.842 4.340 0.007 0.000 0.278 104 L C -1.613 175.208 176.870 -0.080 0.000 0.996 104 L CA -0.545 54.248 54.840 -0.078 0.000 0.831 104 L CB 1.194 43.062 42.059 -0.318 0.000 1.232 104 L HN 0.642 nan 8.230 nan 0.000 0.413 105 N N 4.168 122.844 118.700 -0.041 0.000 2.531 105 N HA 0.474 5.218 4.740 0.007 0.000 0.268 105 N C 0.380 175.879 175.510 -0.017 0.000 1.023 105 N CA 0.395 53.427 53.050 -0.030 0.000 0.896 105 N CB 2.221 40.699 38.487 -0.015 0.000 1.233 105 N HN 0.934 nan 8.380 nan 0.000 0.512 106 G N 2.806 111.591 108.800 -0.025 0.000 2.536 106 G HA2 -0.295 3.669 3.960 0.007 0.000 0.280 106 G HA3 -0.295 3.669 3.960 0.007 0.000 0.280 106 G C -0.128 174.775 174.900 0.005 0.000 1.152 106 G CA 0.123 45.216 45.100 -0.011 0.000 0.970 106 G HN 0.530 nan 8.290 nan 0.000 0.549 107 D N 0.863 121.277 120.400 0.024 0.000 2.402 107 D HA 0.299 4.943 4.640 0.007 0.000 0.216 107 D C 0.656 177.028 176.300 0.119 0.000 1.128 107 D CA 0.235 54.267 54.000 0.054 0.000 0.833 107 D CB 0.466 41.271 40.800 0.008 0.000 0.971 107 D HN 0.387 nan 8.370 nan 0.000 0.503 108 I N 1.497 122.118 120.570 0.086 0.000 2.339 108 I HA 0.298 4.472 4.170 0.007 0.000 0.290 108 I C -0.187 175.963 176.117 0.054 0.000 0.994 108 I CA -0.695 60.656 61.300 0.084 0.000 1.191 108 I CB 2.215 40.238 38.000 0.037 0.000 1.343 108 I HN -0.272 nan 8.210 nan 0.000 0.458 109 I N 5.834 126.429 120.570 0.042 0.000 2.354 109 I HA 0.321 4.494 4.170 0.007 0.000 0.292 109 I C -0.445 175.629 176.117 -0.073 0.000 0.989 109 I CA 0.145 61.399 61.300 -0.076 0.000 1.188 109 I CB 1.252 39.057 38.000 -0.324 0.000 1.342 109 I HN 0.509 nan 8.210 nan 0.000 0.457 110 T N 5.243 119.754 114.554 -0.072 0.000 2.815 110 T HA 0.302 4.656 4.350 0.007 0.000 0.289 110 T C -0.553 174.078 174.700 -0.114 0.000 1.000 110 T CA -0.590 61.459 62.100 -0.084 0.000 0.958 110 T CB 0.622 69.455 68.868 -0.059 0.000 0.944 110 T HN 0.500 nan 8.240 nan 0.000 0.442 111 N N 2.283 120.885 118.700 -0.163 0.000 2.446 111 N HA 0.432 5.176 4.740 0.007 0.000 0.265 111 N C -1.007 174.354 175.510 -0.248 0.000 0.975 111 N CA -0.317 52.612 53.050 -0.201 0.000 0.928 111 N CB 0.957 39.304 38.487 -0.233 0.000 1.160 111 N HN 0.413 nan 8.380 nan 0.000 0.495 112 T N 3.956 118.394 114.554 -0.194 0.000 2.807 112 T HA 0.464 4.818 4.350 0.007 0.000 0.279 112 T C -0.252 174.349 174.700 -0.165 0.000 0.993 112 T CA -0.535 61.455 62.100 -0.184 0.000 0.970 112 T CB 0.792 69.593 68.868 -0.112 0.000 0.950 112 T HN 0.378 nan 8.240 nan 0.000 0.441 113 M N 2.835 122.333 119.600 -0.170 0.000 2.142 113 M HA 0.340 4.824 4.480 0.007 0.000 0.299 113 M C -0.701 175.619 176.300 0.032 0.000 0.960 113 M CA -0.664 54.579 55.300 -0.095 0.000 0.920 113 M CB 1.995 34.503 32.600 -0.154 0.000 1.541 113 M HN 0.440 nan 8.290 nan 0.000 0.429 114 T N 3.954 118.529 114.554 0.036 0.000 2.756 114 T HA 0.545 4.899 4.350 0.007 0.000 0.290 114 T C -0.880 173.867 174.700 0.078 0.000 0.985 114 T CA -0.491 61.654 62.100 0.074 0.000 0.955 114 T CB 1.207 70.082 68.868 0.012 0.000 0.930 114 T HN 0.447 nan 8.240 nan 0.000 0.451 115 L N 4.243 125.546 121.223 0.134 0.000 2.366 115 L HA 0.642 4.986 4.340 0.007 0.000 0.266 115 L C 0.764 177.628 176.870 -0.011 0.000 1.010 115 L CA 0.760 55.614 54.840 0.023 0.000 0.879 115 L CB -0.344 41.679 42.059 -0.060 0.000 1.228 115 L HN 0.909 nan 8.230 nan 0.000 0.439 116 G N 3.921 112.707 108.800 -0.024 0.000 2.557 116 G HA2 -0.330 3.634 3.960 0.007 0.000 0.292 116 G HA3 -0.330 3.634 3.960 0.007 0.000 0.292 116 G C 0.538 175.435 174.900 -0.004 0.000 1.162 116 G CA 0.455 45.541 45.100 -0.024 0.000 0.964 116 G HN 0.500 nan 8.290 nan 0.000 0.541 117 D N 0.988 121.388 120.400 0.001 0.000 2.369 117 D HA 0.212 4.856 4.640 0.007 0.000 0.211 117 D C 1.065 177.388 176.300 0.039 0.000 1.077 117 D CA 0.162 54.171 54.000 0.014 0.000 0.842 117 D CB 0.336 41.140 40.800 0.007 0.000 0.947 117 D HN 0.437 nan 8.370 nan 0.000 0.509 118 I N 1.972 122.578 120.570 0.060 0.000 2.294 118 I HA 0.042 4.216 4.170 0.007 0.000 0.295 118 I C 0.018 176.251 176.117 0.194 0.000 1.098 118 I CA -0.303 61.071 61.300 0.123 0.000 1.277 118 I CB 1.242 39.320 38.000 0.130 0.000 1.434 118 I HN -0.383 nan 8.210 nan 0.000 0.498 119 V N 7.991 127.992 119.914 0.145 0.000 2.267 119 V HA 0.114 4.238 4.120 0.007 0.000 0.254 119 V C 0.054 176.242 176.094 0.158 0.000 1.144 119 V CA -0.335 62.036 62.300 0.119 0.000 0.992 119 V CB -0.090 31.767 31.823 0.057 0.000 1.199 119 V HN 0.485 nan 8.190 nan 0.000 0.493 120 F N 5.336 125.246 119.950 -0.067 0.000 2.472 120 F HA 0.491 5.022 4.527 0.006 0.000 0.364 120 F C 0.329 176.017 175.800 -0.187 0.000 1.090 120 F CA -0.338 57.539 58.000 -0.204 0.000 1.188 120 F CB 0.408 38.969 39.000 -0.732 0.000 1.105 120 F HN 0.380 nan 8.300 nan 0.000 0.536 121 K N 6.527 126.791 120.400 -0.227 0.000 2.371 121 K HA 0.574 4.898 4.320 0.007 0.000 0.251 121 K C -1.520 174.837 176.600 -0.405 0.000 0.934 121 K CA -0.790 55.291 56.287 -0.343 0.000 0.798 121 K CB 1.518 33.941 32.500 -0.129 0.000 1.204 121 K HN 0.733 nan 8.250 nan 0.000 0.427 122 R N 4.138 124.403 120.500 -0.393 0.000 2.575 122 R HA 0.498 4.842 4.340 0.007 0.000 0.293 122 R C -0.825 175.382 176.300 -0.155 0.000 0.983 122 R CA -0.795 55.145 56.100 -0.267 0.000 0.887 122 R CB 1.463 31.564 30.300 -0.332 0.000 1.184 122 R HN 0.515 nan 8.270 nan 0.000 0.445 123 I N 1.614 122.135 120.570 -0.081 0.000 2.389 123 I HA 0.331 4.505 4.170 0.007 0.000 0.288 123 I C -0.327 175.786 176.117 -0.007 0.000 0.999 123 I CA -0.454 60.820 61.300 -0.044 0.000 1.129 123 I CB 2.148 40.133 38.000 -0.024 0.000 1.288 123 I HN 0.511 nan 8.210 nan 0.000 0.444 124 S N 5.425 121.135 115.700 0.017 0.000 2.568 124 S HA 0.542 5.016 4.470 0.007 0.000 0.293 124 S C -0.746 173.946 174.600 0.153 0.000 1.089 124 S CA -0.858 57.395 58.200 0.088 0.000 0.945 124 S CB 2.577 65.849 63.200 0.120 0.000 1.077 124 S HN 0.493 nan 8.310 nan 0.000 0.485 125 K N 1.131 121.623 120.400 0.153 0.000 2.316 125 K HA 0.420 4.744 4.320 0.007 0.000 0.251 125 K C -0.577 176.074 176.600 0.085 0.000 0.934 125 K CA -0.788 55.575 56.287 0.127 0.000 0.802 125 K CB 1.543 34.075 32.500 0.054 0.000 1.171 125 K HN 0.561 nan 8.250 nan 0.000 0.426 126 R N 3.945 124.437 120.500 -0.014 0.000 2.491 126 R HA 0.191 4.535 4.340 0.007 0.000 0.283 126 R C 0.253 176.455 176.300 -0.164 0.000 1.072 126 R CA -0.021 55.913 56.100 -0.277 0.000 1.048 126 R CB 0.277 30.406 30.300 -0.285 0.000 0.983 126 R HN 0.617 nan 8.270 nan 0.000 0.450 127 I N 0.000 120.458 120.570 -0.187 0.000 2.984 127 I HA 0.000 4.174 4.170 0.007 0.000 0.288 127 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 127 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494