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 2wyf_1_G DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.698 177.584 0.190 0.000 1.274 1 A CA 0.000 52.112 52.037 0.125 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 W N 1.257 122.571 121.300 0.023 0.000 2.785 2 W HA 0.722 5.367 4.660 -0.025 0.000 0.333 2 W C -0.543 175.990 176.519 0.023 0.000 1.062 2 W CA -0.260 57.098 57.345 0.023 0.000 1.233 2 W CB 1.615 31.090 29.460 0.026 0.000 1.413 2 W HN 0.808 nan 8.180 nan 0.000 0.489 3 K N 4.911 124.954 120.400 -0.595 0.000 2.535 3 K HA 0.727 5.036 4.320 -0.019 0.000 0.250 3 K C -0.540 175.422 176.600 -1.064 0.000 0.948 3 K CA -0.412 55.548 56.287 -0.545 0.000 0.796 3 K CB 1.398 33.736 32.500 -0.269 0.000 1.216 3 K HN 0.770 nan 8.250 nan 0.000 0.432 4 G N 2.464 110.735 108.800 -0.881 0.000 2.428 4 G HA2 0.297 4.246 3.960 -0.019 0.000 0.305 4 G HA3 0.297 4.246 3.960 -0.019 0.000 0.305 4 G C -1.806 173.029 174.900 -0.109 0.000 1.260 4 G CA -0.654 44.052 45.100 -0.657 0.000 0.853 4 G HN 0.450 nan 8.290 nan 0.000 0.480 5 E N -0.969 119.276 120.200 0.074 0.000 2.238 5 E HA 0.605 4.944 4.350 -0.019 0.000 0.267 5 E C -0.725 176.023 176.600 0.247 0.000 0.887 5 E CA -0.636 55.859 56.400 0.159 0.000 0.769 5 E CB 2.632 32.378 29.700 0.077 0.000 1.187 5 E HN 0.364 nan 8.360 nan 0.000 0.416 6 V N 3.277 123.331 119.914 0.233 0.000 2.293 6 V HA 0.229 4.338 4.120 -0.019 0.000 0.275 6 V C -0.599 175.537 176.094 0.070 0.000 1.021 6 V CA -0.834 61.588 62.300 0.203 0.000 0.815 6 V CB 0.368 32.361 31.823 0.284 0.000 1.025 6 V HN 0.516 nan 8.190 nan 0.000 0.448 7 L N 3.881 125.122 121.223 0.031 0.000 2.410 7 L HA 0.307 4.635 4.340 -0.019 0.000 0.273 7 L C 1.603 178.387 176.870 -0.143 0.000 1.152 7 L CA 0.885 55.685 54.840 -0.066 0.000 0.855 7 L CB 0.938 42.982 42.059 -0.025 0.000 1.129 7 L HN 0.712 nan 8.230 nan 0.000 0.463 8 A N 3.733 126.313 122.820 -0.400 0.000 1.972 8 A HA -0.175 4.134 4.320 -0.019 0.000 0.219 8 A C 1.598 179.049 177.584 -0.222 0.000 1.169 8 A CA 1.641 53.187 52.037 -0.819 0.000 0.635 8 A CB -0.636 17.646 19.000 -1.196 0.000 0.810 8 A HN 0.898 nan 8.150 nan 0.000 0.446 9 N N -0.300 118.356 118.700 -0.073 0.000 2.383 9 N HA -0.034 4.695 4.740 -0.019 0.000 0.192 9 N C -0.170 175.405 175.510 0.108 0.000 1.141 9 N CA 0.103 53.206 53.050 0.088 0.000 0.851 9 N CB -0.636 37.867 38.487 0.027 0.000 0.976 9 N HN 0.218 nan 8.380 nan 0.000 0.465 10 N N 1.991 120.733 118.700 0.070 0.000 2.807 10 N HA -0.016 4.712 4.740 -0.019 0.000 0.259 10 N C 0.872 176.273 175.510 -0.182 0.000 1.149 10 N CA -0.109 52.930 53.050 -0.020 0.000 1.042 10 N CB 0.310 38.799 38.487 0.004 0.000 1.367 10 N HN 0.182 nan 8.380 nan 0.000 0.516 11 E N 2.639 122.568 120.200 -0.450 0.000 2.147 11 E HA -0.227 4.111 4.350 -0.019 0.000 0.199 11 E C 0.729 177.020 176.600 -0.514 0.000 1.005 11 E CA 1.271 57.059 56.400 -1.020 0.000 0.810 11 E CB 0.136 29.387 29.700 -0.749 0.000 0.736 11 E HN 0.615 nan 8.360 nan 0.000 0.460 12 A N 0.289 122.954 122.820 -0.258 0.000 2.208 12 A HA 0.336 4.645 4.320 -0.019 0.000 0.209 12 A C 1.041 178.566 177.584 -0.099 0.000 1.161 12 A CA 1.195 53.142 52.037 -0.151 0.000 0.782 12 A CB -0.326 18.615 19.000 -0.099 0.000 0.816 12 A HN 0.460 nan 8.150 nan 0.000 0.477 13 G N -1.302 107.450 108.800 -0.081 0.000 2.746 13 G HA2 0.013 3.962 3.960 -0.019 0.000 0.685 13 G HA3 0.013 3.962 3.960 -0.019 0.000 0.685 13 G C -0.600 174.284 174.900 -0.025 0.000 1.350 13 G CA -0.125 44.953 45.100 -0.035 0.000 0.837 13 G HN 0.701 nan 8.290 nan 0.000 0.564 14 Q N -0.427 119.357 119.800 -0.027 0.000 2.400 14 Q HA 0.579 4.908 4.340 -0.019 0.000 0.255 14 Q C 0.157 176.068 176.000 -0.148 0.000 1.008 14 Q CA -0.585 55.199 55.803 -0.032 0.000 0.841 14 Q CB 1.443 30.200 28.738 0.032 0.000 1.220 14 Q HN 0.993 nan 8.270 nan 0.000 0.474 15 V N 4.237 124.083 119.914 -0.113 0.000 2.479 15 V HA 0.246 4.354 4.120 -0.019 0.000 0.281 15 V C 0.928 176.865 176.094 -0.262 0.000 1.031 15 V CA 0.046 62.251 62.300 -0.158 0.000 1.038 15 V CB 0.129 31.905 31.823 -0.078 0.000 0.981 15 V HN 0.940 nan 8.190 nan 0.000 0.478 16 T N 1.463 115.727 114.554 -0.482 0.000 2.814 16 T HA 0.239 4.578 4.350 -0.019 0.000 0.284 16 T C 1.048 175.552 174.700 -0.327 0.000 0.998 16 T CA 0.061 61.625 62.100 -0.893 0.000 0.935 16 T CB 1.283 69.384 68.868 -1.278 0.000 1.167 16 T HN 0.772 nan 8.240 nan 0.000 0.545 17 S N -0.463 115.153 115.700 -0.140 0.000 2.597 17 S HA 0.272 4.731 4.470 -0.019 0.000 0.224 17 S C 0.329 174.954 174.600 0.042 0.000 0.955 17 S CA -0.719 57.527 58.200 0.076 0.000 0.933 17 S CB -0.495 62.852 63.200 0.244 0.000 0.788 17 S HN 0.582 nan 8.310 nan 0.000 0.488 18 I N 2.760 123.314 120.570 -0.027 0.000 2.328 18 I HA 0.415 4.574 4.170 -0.019 0.000 0.287 18 I C -0.690 175.441 176.117 0.024 0.000 1.012 18 I CA -1.217 60.096 61.300 0.021 0.000 1.195 18 I CB 0.648 38.666 38.000 0.029 0.000 1.350 18 I HN 0.148 nan 8.210 nan 0.000 0.464 19 I N 7.259 127.852 120.570 0.037 0.000 2.291 19 I HA 0.135 4.294 4.170 -0.019 0.000 0.292 19 I C 0.010 176.170 176.117 0.072 0.000 1.064 19 I CA -0.494 60.836 61.300 0.048 0.000 1.269 19 I CB 0.045 38.059 38.000 0.024 0.000 1.418 19 I HN 0.344 nan 8.210 nan 0.000 0.485 20 Y N 7.546 127.857 120.300 0.017 0.000 2.496 20 Y HA 0.258 4.796 4.550 -0.019 0.000 0.334 20 Y C 0.093 176.006 175.900 0.023 0.000 1.080 20 Y CA 0.156 58.278 58.100 0.037 0.000 1.355 20 Y CB 0.213 38.718 38.460 0.075 0.000 1.193 20 Y HN 0.563 nan 8.280 nan 0.000 0.523 21 N N 7.527 125.949 118.700 -0.464 0.000 2.384 21 N HA 0.343 5.071 4.740 -0.019 0.000 0.301 21 N C -2.912 172.344 175.510 -0.423 0.000 1.133 21 N CA -2.005 50.877 53.050 -0.280 0.000 0.853 21 N CB 1.477 39.850 38.487 -0.190 0.000 1.241 21 N HN 0.391 nan 8.380 nan 0.000 0.502 22 P HA 0.027 nan 4.420 nan 0.000 0.261 22 P C 0.842 178.052 177.300 -0.150 0.000 1.173 22 P CA 1.029 64.082 63.100 -0.080 0.000 0.760 22 P CB 0.223 31.908 31.700 -0.026 0.000 0.783 23 G N 2.097 110.829 108.800 -0.114 0.000 2.199 23 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.254 23 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.254 23 G C -0.015 174.786 174.900 -0.165 0.000 0.982 23 G CA -0.286 44.748 45.100 -0.111 0.000 0.632 23 G HN 0.496 nan 8.290 nan 0.000 0.529 24 D N 0.584 120.761 120.400 -0.372 0.000 2.425 24 D HA 0.432 5.060 4.640 -0.019 0.000 0.247 24 D C 0.546 176.808 176.300 -0.063 0.000 1.147 24 D CA 0.195 53.980 54.000 -0.358 0.000 0.879 24 D CB 1.612 41.969 40.800 -0.738 0.000 1.179 24 D HN 0.173 nan 8.370 nan 0.000 0.456 25 V N 4.595 124.505 119.914 -0.008 0.000 2.370 25 V HA 0.374 4.483 4.120 -0.019 0.000 0.279 25 V C 0.549 176.708 176.094 0.109 0.000 1.029 25 V CA -0.673 61.662 62.300 0.059 0.000 0.870 25 V CB 0.794 32.608 31.823 -0.015 0.000 0.984 25 V HN 0.358 nan 8.190 nan 0.000 0.451 26 I N 1.778 122.484 120.570 0.227 0.000 2.846 26 I HA 0.844 5.003 4.170 -0.019 0.000 0.307 26 I C -0.381 175.820 176.117 0.141 0.000 1.053 26 I CA -0.353 61.069 61.300 0.205 0.000 1.050 26 I CB 2.744 40.927 38.000 0.304 0.000 1.239 26 I HN 0.422 nan 8.210 nan 0.000 0.439 27 T N 5.412 120.014 114.554 0.080 0.000 2.848 27 T HA 0.656 4.995 4.350 -0.019 0.000 0.285 27 T C -0.423 174.316 174.700 0.064 0.000 0.995 27 T CA -0.353 61.779 62.100 0.054 0.000 0.970 27 T CB 1.501 70.373 68.868 0.007 0.000 0.976 27 T HN 0.421 nan 8.240 nan 0.000 0.441 28 I N 2.604 123.202 120.570 0.047 0.000 2.498 28 I HA 0.604 4.763 4.170 -0.019 0.000 0.290 28 I C -0.920 175.217 176.117 0.033 0.000 1.032 28 I CA -1.175 60.143 61.300 0.029 0.000 1.073 28 I CB 2.240 40.216 38.000 -0.040 0.000 1.251 28 I HN 0.249 nan 8.210 nan 0.000 0.426 29 V N 4.486 124.424 119.914 0.041 0.000 2.531 29 V HA 0.757 4.866 4.120 -0.019 0.000 0.301 29 V C -0.192 175.906 176.094 0.007 0.000 1.034 29 V CA -0.492 61.820 62.300 0.021 0.000 0.865 29 V CB 1.771 33.617 31.823 0.038 0.000 0.995 29 V HN 0.846 nan 8.190 nan 0.000 0.424 30 A N 3.648 126.440 122.820 -0.048 0.000 2.343 30 A HA 1.014 5.323 4.320 -0.019 0.000 0.316 30 A C -0.293 177.203 177.584 -0.147 0.000 1.104 30 A CA -0.159 51.829 52.037 -0.081 0.000 0.768 30 A CB 1.706 20.608 19.000 -0.162 0.000 1.213 30 A HN 1.457 nan 8.150 nan 0.000 0.456 31 A N 1.039 123.802 122.820 -0.096 0.000 2.479 31 A HA 1.036 5.345 4.320 -0.019 0.000 0.296 31 A C 0.290 177.841 177.584 -0.054 0.000 1.121 31 A CA -0.022 51.943 52.037 -0.121 0.000 0.743 31 A CB 1.317 20.286 19.000 -0.051 0.000 1.323 31 A HN 2.861 nan 8.150 nan 0.000 0.415 32 G N -1.382 107.294 108.800 -0.206 0.000 2.362 32 G HA2 0.216 4.164 3.960 -0.019 0.000 0.517 32 G HA3 0.216 4.164 3.960 -0.019 0.000 0.517 32 G C -1.427 173.288 174.900 -0.309 0.000 1.256 32 G CA -0.341 44.687 45.100 -0.119 0.000 1.027 32 G HN 1.403 nan 8.290 nan 0.000 0.491 33 W N -0.307 121.201 121.300 0.346 0.000 3.097 33 W HA 0.775 5.444 4.660 0.016 0.000 0.335 33 W C 0.186 176.743 176.519 0.063 0.000 1.114 33 W CA 0.019 57.508 57.345 0.239 0.000 1.231 33 W CB 2.399 31.913 29.460 0.089 0.000 1.388 33 W HN 1.500 nan 8.180 nan 0.000 0.485 34 A N 1.581 124.588 122.820 0.311 0.000 2.581 34 A HA 0.867 5.176 4.320 -0.019 0.000 0.290 34 A C -1.372 176.366 177.584 0.257 0.000 1.119 34 A CA -0.652 51.399 52.037 0.023 0.000 0.670 34 A CB 1.873 20.566 19.000 -0.512 0.000 1.280 34 A HN 0.543 nan 8.150 nan 0.000 0.425 35 S N -1.453 114.324 115.700 0.127 0.000 2.564 35 S HA 0.583 5.041 4.470 -0.019 0.000 0.274 35 S C -0.556 174.144 174.600 0.166 0.000 1.124 35 S CA -0.027 58.339 58.200 0.278 0.000 0.869 35 S CB 1.043 64.313 63.200 0.116 0.000 1.105 35 S HN 1.596 nan 8.310 nan 0.000 0.472 36 Y N 1.641 122.076 120.300 0.226 0.000 2.493 36 Y HA 0.653 5.189 4.550 -0.024 0.000 0.275 36 Y C 1.263 177.168 175.900 0.009 0.000 1.183 36 Y CA 0.161 58.316 58.100 0.091 0.000 1.258 36 Y CB -0.127 38.324 38.460 -0.015 0.000 1.108 36 Y HN 0.902 nan 8.280 nan 0.000 0.521 37 G N -0.544 108.130 108.800 -0.210 0.000 4.077 37 G HA2 -0.097 3.852 3.960 -0.019 0.000 0.199 37 G HA3 -0.097 3.852 3.960 -0.019 0.000 0.199 37 G C -2.271 172.537 174.900 -0.153 0.000 1.302 37 G CA -0.459 44.559 45.100 -0.136 0.000 0.918 37 G HN 0.279 nan 8.290 nan 0.000 0.369 38 P HA 0.311 nan 4.420 nan 0.000 0.272 38 P C 0.803 178.062 177.300 -0.069 0.000 1.230 38 P CA 0.900 63.947 63.100 -0.089 0.000 0.788 38 P CB 0.653 32.364 31.700 0.018 0.000 0.949 39 T N -2.552 111.961 114.554 -0.069 0.000 3.380 39 T HA 0.087 4.426 4.350 -0.019 0.000 0.250 39 T C 0.552 175.151 174.700 -0.168 0.000 1.082 39 T CA -0.034 62.007 62.100 -0.098 0.000 0.968 39 T CB -0.439 68.384 68.868 -0.075 0.000 1.027 39 T HN 0.195 nan 8.240 nan 0.000 0.575 40 Q N 0.958 120.608 119.800 -0.248 0.000 2.240 40 Q HA 0.597 4.925 4.340 -0.019 0.000 0.260 40 Q C -0.508 175.076 176.000 -0.693 0.000 1.018 40 Q CA -0.539 54.959 55.803 -0.510 0.000 0.898 40 Q CB 1.994 30.357 28.738 -0.626 0.000 1.301 40 Q HN 0.419 nan 8.270 nan 0.000 0.469 41 K N 0.390 120.306 120.400 -0.806 0.000 2.422 41 K HA 0.511 4.820 4.320 -0.019 0.000 0.251 41 K C -0.901 175.464 176.600 -0.391 0.000 0.933 41 K CA -0.603 55.449 56.287 -0.390 0.000 0.798 41 K CB 2.068 34.527 32.500 -0.069 0.000 1.238 41 K HN 0.421 nan 8.250 nan 0.000 0.428 42 W N 0.631 122.199 121.300 0.447 0.000 2.719 42 W HA 0.405 5.047 4.660 -0.030 0.000 0.352 42 W C 0.440 177.276 176.519 0.529 0.000 1.085 42 W CA -1.008 56.639 57.345 0.504 0.000 1.187 42 W CB 1.797 31.470 29.460 0.354 0.000 1.417 42 W HN 0.758 nan 8.180 nan 0.000 0.557 43 G N 1.037 110.080 108.800 0.404 0.000 2.508 43 G HA2 0.246 4.195 3.960 -0.019 0.000 0.278 43 G HA3 0.246 4.195 3.960 -0.019 0.000 0.278 43 G C -1.896 172.986 174.900 -0.030 0.000 1.389 43 G CA -0.804 44.262 45.100 -0.056 0.000 1.050 43 G HN 0.102 nan 8.290 nan 0.000 0.522 44 P HA -0.079 nan 4.420 nan 0.000 0.218 44 P C 1.507 178.636 177.300 -0.284 0.000 1.146 44 P CA 1.179 63.768 63.100 -0.852 0.000 0.813 44 P CB 0.157 31.423 31.700 -0.722 0.000 0.778 45 Q N -1.254 118.495 119.800 -0.085 0.000 2.451 45 Q HA 0.187 4.516 4.340 -0.019 0.000 0.206 45 Q C 1.245 177.366 176.000 0.202 0.000 0.947 45 Q CA 0.394 56.236 55.803 0.065 0.000 0.937 45 Q CB -0.241 28.564 28.738 0.111 0.000 1.025 45 Q HN 0.177 nan 8.270 nan 0.000 0.511 46 G N 2.071 110.995 108.800 0.207 0.000 2.598 46 G HA2 -0.289 3.660 3.960 -0.019 0.000 0.244 46 G HA3 -0.289 3.660 3.960 -0.019 0.000 0.244 46 G C -0.820 174.105 174.900 0.042 0.000 1.302 46 G CA -0.111 45.101 45.100 0.187 0.000 0.903 46 G HN 0.352 nan 8.290 nan 0.000 0.575 47 D N 0.834 121.033 120.400 -0.334 0.000 2.473 47 D HA 0.369 4.997 4.640 -0.019 0.000 0.226 47 D C 1.873 177.796 176.300 -0.629 0.000 1.089 47 D CA -0.287 53.306 54.000 -0.679 0.000 0.883 47 D CB 0.306 40.373 40.800 -1.222 0.000 1.029 47 D HN 0.645 nan 8.370 nan 0.000 0.517 48 R N 2.324 122.341 120.500 -0.805 0.000 2.357 48 R HA -0.009 4.319 4.340 -0.019 0.000 0.202 48 R C 0.231 176.134 176.300 -0.662 0.000 1.047 48 R CA 0.703 55.912 56.100 -1.484 0.000 1.034 48 R CB 0.157 29.893 30.300 -0.940 0.000 0.875 48 R HN 0.202 nan 8.270 nan 0.000 0.473 49 E N 0.450 120.454 120.200 -0.326 0.000 2.431 49 E HA -0.002 4.337 4.350 -0.019 0.000 0.200 49 E C -0.386 176.180 176.600 -0.058 0.000 0.995 49 E CA 0.258 56.589 56.400 -0.115 0.000 0.915 49 E CB 0.055 29.760 29.700 0.008 0.000 0.930 49 E HN 0.374 nan 8.360 nan 0.000 0.496 50 H N 2.160 121.100 119.070 -0.216 0.000 2.668 50 H HA 0.216 4.761 4.556 -0.019 0.000 0.303 50 H C -2.227 173.020 175.328 -0.135 0.000 1.074 50 H CA -2.106 53.830 56.048 -0.186 0.000 1.406 50 H CB 0.609 30.157 29.762 -0.356 0.000 1.442 50 H HN -0.209 nan 8.280 nan 0.000 0.482 51 P HA -0.056 nan 4.420 nan 0.000 0.265 51 P C -0.442 176.669 177.300 -0.316 0.000 1.187 51 P CA 0.069 62.981 63.100 -0.315 0.000 0.766 51 P CB 0.473 32.001 31.700 -0.287 0.000 0.820 52 D N 2.391 122.718 120.400 -0.122 0.000 2.358 52 D HA -0.004 4.624 4.640 -0.019 0.000 0.258 52 D C -0.083 176.189 176.300 -0.047 0.000 1.223 52 D CA 0.388 54.362 54.000 -0.045 0.000 0.886 52 D CB 0.416 41.242 40.800 0.044 0.000 1.120 52 D HN 0.285 nan 8.370 nan 0.000 0.482 53 Q N 2.090 121.869 119.800 -0.036 0.000 2.155 53 Q HA 0.382 4.711 4.340 -0.019 0.000 0.273 53 Q C 0.501 176.520 176.000 0.031 0.000 0.857 53 Q CA -0.324 55.468 55.803 -0.019 0.000 1.116 53 Q CB 1.051 29.764 28.738 -0.042 0.000 1.209 53 Q HN 0.697 nan 8.270 nan 0.000 0.460 54 G N 0.887 109.747 108.800 0.100 0.000 2.181 54 G HA2 -0.186 3.763 3.960 -0.019 0.000 0.152 54 G HA3 -0.186 3.763 3.960 -0.019 0.000 0.152 54 G C -0.168 174.761 174.900 0.049 0.000 1.026 54 G CA -0.653 44.524 45.100 0.129 0.000 0.699 54 G HN 0.256 nan 8.290 nan 0.000 0.497 55 L N 0.624 121.843 121.223 -0.006 0.000 2.483 55 L HA 0.269 4.598 4.340 -0.019 0.000 0.276 55 L C 2.493 179.181 176.870 -0.303 0.000 1.213 55 L CA 0.105 54.853 54.840 -0.152 0.000 0.843 55 L CB 0.429 42.390 42.059 -0.163 0.000 1.107 55 L HN 0.398 nan 8.230 nan 0.000 0.487 56 I N -0.782 119.684 120.570 -0.173 0.000 2.700 56 I HA -0.072 4.087 4.170 -0.019 0.000 0.261 56 I C 0.714 176.677 176.117 -0.258 0.000 1.219 56 I CA 0.661 61.865 61.300 -0.159 0.000 1.463 56 I CB -0.034 37.954 38.000 -0.019 0.000 1.092 56 I HN 0.466 nan 8.210 nan 0.000 0.452 57 C N 2.023 121.133 119.300 -0.317 0.000 2.383 57 C HA 0.451 4.899 4.460 -0.019 0.000 0.330 57 C C 1.095 175.905 174.990 -0.300 0.000 1.168 57 C CA -0.604 58.249 59.018 -0.275 0.000 1.374 57 C CB 0.573 28.213 27.740 -0.167 0.000 2.014 57 C HN 0.386 nan 8.230 nan 0.000 0.439 58 H N 1.919 120.946 119.070 -0.072 0.000 2.539 58 H HA 0.118 4.662 4.556 -0.019 0.000 0.267 58 H C 0.310 175.572 175.328 -0.110 0.000 0.982 58 H CA 0.715 56.715 56.048 -0.079 0.000 1.146 58 H CB 0.271 29.998 29.762 -0.058 0.000 1.382 58 H HN 0.715 nan 8.280 nan 0.000 0.577 59 D N -0.207 120.160 120.400 -0.055 0.000 2.479 59 D HA 0.372 5.000 4.640 -0.019 0.000 0.218 59 D C 0.362 176.538 176.300 -0.207 0.000 1.177 59 D CA 0.038 53.972 54.000 -0.110 0.000 0.830 59 D CB 0.897 41.650 40.800 -0.078 0.000 1.014 59 D HN 0.202 nan 8.370 nan 0.000 0.503 60 A N 0.020 122.700 122.820 -0.234 0.000 2.572 60 A HA 0.565 4.874 4.320 -0.019 0.000 0.295 60 A C -0.959 176.464 177.584 -0.269 0.000 1.072 60 A CA -0.726 51.127 52.037 -0.307 0.000 0.691 60 A CB 1.115 19.994 19.000 -0.203 0.000 1.291 60 A HN -0.108 nan 8.150 nan 0.000 0.404 61 F N 0.330 120.215 119.950 -0.107 0.000 2.539 61 F HA 0.292 4.802 4.527 -0.028 0.000 0.340 61 F C 1.489 177.160 175.800 -0.215 0.000 1.185 61 F CA -0.427 57.489 58.000 -0.139 0.000 1.333 61 F CB 0.339 39.266 39.000 -0.122 0.000 1.152 61 F HN 0.631 nan 8.300 nan 0.000 0.602 62 C N 2.787 122.050 119.300 -0.062 0.000 2.590 62 C HA 0.405 4.853 4.460 -0.019 0.000 0.411 62 C C 1.266 176.023 174.990 -0.390 0.000 1.420 62 C CA 0.704 59.528 59.018 -0.324 0.000 1.643 62 C CB -1.374 26.072 27.740 -0.489 0.000 2.528 62 C HN 1.215 nan 8.230 nan 0.000 0.606 63 G N 4.214 112.727 108.800 -0.478 0.000 2.132 63 G HA2 0.094 4.043 3.960 -0.019 0.000 0.234 63 G HA3 0.094 4.043 3.960 -0.019 0.000 0.234 63 G C 0.102 174.868 174.900 -0.223 0.000 0.989 63 G CA 0.252 45.052 45.100 -0.500 0.000 0.676 63 G HN 1.682 nan 8.290 nan 0.000 0.522 64 A N -0.713 121.985 122.820 -0.203 0.000 2.264 64 A HA 0.850 5.159 4.320 -0.019 0.000 0.304 64 A C 0.206 177.783 177.584 -0.012 0.000 1.100 64 A CA -0.465 51.548 52.037 -0.039 0.000 0.839 64 A CB 1.035 20.003 19.000 -0.053 0.000 1.121 64 A HN 1.272 nan 8.150 nan 0.000 0.496 65 L N 1.597 122.811 121.223 -0.016 0.000 2.319 65 L HA 0.501 4.830 4.340 -0.019 0.000 0.280 65 L C 0.089 176.927 176.870 -0.053 0.000 1.099 65 L CA 0.449 55.307 54.840 0.031 0.000 0.828 65 L CB 0.846 42.876 42.059 -0.048 0.000 1.150 65 L HN 0.730 nan 8.230 nan 0.000 0.442 66 V N 3.254 123.150 119.914 -0.030 0.000 3.158 66 V HA 0.783 4.891 4.120 -0.019 0.000 0.311 66 V C -0.462 175.583 176.094 -0.080 0.000 1.181 66 V CA -0.917 61.333 62.300 -0.083 0.000 1.054 66 V CB 1.959 33.730 31.823 -0.087 0.000 1.085 66 V HN 0.936 nan 8.190 nan 0.000 0.446 67 M N 0.340 119.868 119.600 -0.120 0.000 2.618 67 M HA 0.757 5.226 4.480 -0.019 0.000 0.281 67 M C -1.460 174.775 176.300 -0.109 0.000 1.267 67 M CA -0.802 54.424 55.300 -0.124 0.000 0.845 67 M CB 2.696 35.187 32.600 -0.181 0.000 1.732 67 M HN 0.618 nan 8.290 nan 0.000 0.461 68 K N 1.373 121.717 120.400 -0.094 0.000 2.375 68 K HA 0.742 5.051 4.320 -0.019 0.000 0.249 68 K C -1.580 174.978 176.600 -0.069 0.000 0.942 68 K CA -0.612 55.631 56.287 -0.072 0.000 0.806 68 K CB 2.928 35.395 32.500 -0.055 0.000 1.227 68 K HN 0.670 nan 8.250 nan 0.000 0.430 69 I N 2.380 122.922 120.570 -0.046 0.000 2.382 69 I HA 0.219 4.378 4.170 -0.019 0.000 0.286 69 I C 0.967 177.086 176.117 0.003 0.000 1.002 69 I CA -0.116 61.172 61.300 -0.020 0.000 1.135 69 I CB 1.301 39.285 38.000 -0.026 0.000 1.288 69 I HN 0.952 nan 8.210 nan 0.000 0.448 70 G N 6.507 115.313 108.800 0.009 0.000 2.661 70 G HA2 -0.384 3.565 3.960 -0.019 0.000 0.327 70 G HA3 -0.384 3.565 3.960 -0.019 0.000 0.327 70 G C 0.057 174.955 174.900 -0.004 0.000 1.320 70 G CA 0.722 45.827 45.100 0.008 0.000 0.997 70 G HN 0.967 nan 8.290 nan 0.000 0.543 71 N N 0.444 119.145 118.700 0.001 0.000 2.415 71 N HA 0.501 5.229 4.740 -0.019 0.000 0.250 71 N C -0.190 175.318 175.510 -0.003 0.000 1.127 71 N CA 0.534 53.582 53.050 -0.003 0.000 0.945 71 N CB 1.407 39.894 38.487 -0.000 0.000 1.196 71 N HN 1.080 nan 8.380 nan 0.000 0.499 72 S N 0.699 116.393 115.700 -0.010 0.000 2.638 72 S HA 0.755 5.214 4.470 -0.019 0.000 0.274 72 S C 0.111 174.702 174.600 -0.015 0.000 1.157 72 S CA -0.898 57.297 58.200 -0.008 0.000 0.826 72 S CB 0.655 63.852 63.200 -0.006 0.000 1.139 72 S HN 0.630 nan 8.310 nan 0.000 0.474 73 G N 1.211 110.004 108.800 -0.012 0.000 2.594 73 G HA2 0.433 4.382 3.960 -0.019 0.000 0.243 73 G HA3 0.433 4.382 3.960 -0.019 0.000 0.243 73 G C 0.417 175.296 174.900 -0.034 0.000 1.229 73 G CA 0.084 45.172 45.100 -0.019 0.000 0.843 73 G HN 1.350 nan 8.290 nan 0.000 0.578 74 T N -1.248 113.277 114.554 -0.049 0.000 2.934 74 T HA 0.330 4.668 4.350 -0.019 0.000 0.306 74 T C 0.219 174.876 174.700 -0.072 0.000 1.042 74 T CA 0.003 62.063 62.100 -0.068 0.000 1.145 74 T CB 0.388 69.206 68.868 -0.083 0.000 0.982 74 T HN 0.316 nan 8.240 nan 0.000 0.544 75 I N 4.087 124.598 120.570 -0.098 0.000 2.465 75 I HA 0.363 4.522 4.170 -0.019 0.000 0.291 75 I C -2.418 173.601 176.117 -0.164 0.000 1.014 75 I CA -3.180 58.050 61.300 -0.117 0.000 1.093 75 I CB 2.252 40.168 38.000 -0.141 0.000 1.267 75 I HN 0.402 nan 8.210 nan 0.000 0.431 76 P HA 0.007 nan 4.420 nan 0.000 0.265 76 P C 0.393 177.555 177.300 -0.230 0.000 1.193 76 P CA 0.104 63.101 63.100 -0.172 0.000 0.765 76 P CB 0.956 32.565 31.700 -0.152 0.000 0.823 77 V N 1.721 121.511 119.914 -0.208 0.000 2.806 77 V HA -0.016 4.093 4.120 -0.019 0.000 0.239 77 V C 1.143 177.129 176.094 -0.181 0.000 1.113 77 V CA 0.623 62.788 62.300 -0.225 0.000 1.137 77 V CB -0.897 30.806 31.823 -0.200 0.000 0.865 77 V HN 0.651 nan 8.190 nan 0.000 0.482 78 N N 0.665 119.265 118.700 -0.167 0.000 1.222 78 N HA -0.288 4.440 4.740 -0.019 0.000 0.134 78 N C 1.445 176.835 175.510 -0.200 0.000 0.787 78 N CA 2.746 55.695 53.050 -0.168 0.000 0.929 78 N CB -1.398 37.017 38.487 -0.121 0.000 1.170 78 N HN 0.567 nan 8.380 nan 0.000 0.541 79 T N -1.488 112.971 114.554 -0.159 0.000 3.118 79 T HA 0.428 4.767 4.350 -0.019 0.000 0.260 79 T C 1.002 175.636 174.700 -0.110 0.000 1.139 79 T CA 1.451 63.458 62.100 -0.156 0.000 1.085 79 T CB -0.185 68.612 68.868 -0.118 0.000 0.934 79 T HN 1.215 nan 8.240 nan 0.000 0.518 80 G N 0.135 108.874 108.800 -0.101 0.000 2.369 80 G HA2 0.376 4.325 3.960 -0.019 0.000 0.295 80 G HA3 0.376 4.325 3.960 -0.019 0.000 0.295 80 G C -2.250 172.616 174.900 -0.058 0.000 1.298 80 G CA -1.070 43.989 45.100 -0.068 0.000 0.940 80 G HN 0.400 nan 8.290 nan 0.000 0.536 81 L N -0.419 120.792 121.223 -0.020 0.000 2.431 81 L HA 0.664 4.992 4.340 -0.019 0.000 0.266 81 L C -1.319 175.658 176.870 0.178 0.000 0.978 81 L CA -0.699 54.148 54.840 0.013 0.000 0.822 81 L CB 2.502 44.431 42.059 -0.217 0.000 1.310 81 L HN 0.572 nan 8.230 nan 0.000 0.409 82 F N 3.869 123.876 119.950 0.095 0.000 2.325 82 F HA 0.492 5.009 4.527 -0.016 0.000 0.369 82 F C 0.431 176.319 175.800 0.146 0.000 1.095 82 F CA -0.527 57.532 58.000 0.098 0.000 1.082 82 F CB 0.352 39.392 39.000 0.066 0.000 1.289 82 F HN 0.482 nan 8.300 nan 0.000 0.462 83 R N 3.612 123.937 120.500 -0.292 0.000 3.152 83 R HA -0.265 4.064 4.340 -0.019 0.000 0.252 83 R C -1.482 174.843 176.300 0.043 0.000 0.930 83 R CA 0.652 56.606 56.100 -0.243 0.000 0.642 83 R CB -1.416 28.573 30.300 -0.518 0.000 1.205 83 R HN 0.713 nan 8.270 nan 0.000 0.452 84 W N 1.706 122.979 121.300 -0.045 0.000 2.469 84 W HA 0.531 5.183 4.660 -0.014 0.000 0.320 84 W C -0.500 176.045 176.519 0.043 0.000 1.086 84 W CA -0.554 56.794 57.345 0.004 0.000 1.211 84 W CB 1.181 30.641 29.460 0.000 0.000 1.298 84 W HN 0.014 nan 8.180 nan 0.000 0.525 85 V N 6.319 125.743 119.914 -0.816 0.000 2.540 85 V HA 0.667 4.776 4.120 -0.019 0.000 0.302 85 V C 0.504 175.709 176.094 -1.481 0.000 1.035 85 V CA -1.180 60.664 62.300 -0.760 0.000 0.873 85 V CB 0.617 32.242 31.823 -0.331 0.000 0.992 85 V HN 0.783 nan 8.190 nan 0.000 0.428 86 A N 6.298 128.381 122.820 -1.229 0.000 2.346 86 A HA 0.681 4.990 4.320 -0.019 0.000 0.252 86 A C -2.162 175.168 177.584 -0.423 0.000 1.089 86 A CA -0.924 50.520 52.037 -0.988 0.000 0.797 86 A CB -0.458 18.114 19.000 -0.713 0.000 1.047 86 A HN 0.727 nan 8.150 nan 0.000 0.494 87 P HA 0.030 nan 4.420 nan 0.000 0.269 87 P C 0.039 177.300 177.300 -0.066 0.000 1.215 87 P CA -0.436 62.600 63.100 -0.106 0.000 0.780 87 P CB 0.258 31.935 31.700 -0.039 0.000 0.898 88 N N 2.676 121.349 118.700 -0.046 0.000 2.219 88 N HA -0.188 4.541 4.740 -0.019 0.000 0.263 88 N C 0.056 175.565 175.510 -0.002 0.000 1.269 88 N CA 0.827 53.865 53.050 -0.019 0.000 0.831 88 N CB -0.342 38.133 38.487 -0.019 0.000 1.059 88 N HN 0.481 nan 8.380 nan 0.000 0.475 89 N N -0.015 118.695 118.700 0.016 0.000 2.948 89 N HA -0.175 4.554 4.740 -0.019 0.000 0.239 89 N C -1.237 174.294 175.510 0.036 0.000 0.954 89 N CA 0.404 53.468 53.050 0.024 0.000 0.941 89 N CB -0.642 37.852 38.487 0.012 0.000 1.101 89 N HN 0.195 nan 8.380 nan 0.000 0.579 90 V N 1.885 121.824 119.914 0.042 0.000 2.406 90 V HA 0.349 4.458 4.120 -0.019 0.000 0.272 90 V C 0.207 176.383 176.094 0.136 0.000 1.043 90 V CA 0.275 62.602 62.300 0.044 0.000 0.915 90 V CB 1.273 33.090 31.823 -0.008 0.000 0.988 90 V HN 0.106 nan 8.190 nan 0.000 0.466 91 Q N 3.532 123.415 119.800 0.139 0.000 2.435 91 Q HA 0.820 5.149 4.340 -0.019 0.000 0.282 91 Q C -0.203 175.877 176.000 0.134 0.000 1.020 91 Q CA -0.661 55.266 55.803 0.206 0.000 0.820 91 Q CB 2.806 31.619 28.738 0.126 0.000 1.436 91 Q HN 1.015 nan 8.270 nan 0.000 0.395 92 G N 0.140 109.026 108.800 0.143 0.000 2.353 92 G HA2 0.331 4.280 3.960 -0.019 0.000 0.615 92 G HA3 0.331 4.280 3.960 -0.019 0.000 0.615 92 G C -1.225 173.719 174.900 0.073 0.000 1.280 92 G CA -0.562 44.585 45.100 0.078 0.000 1.000 92 G HN 0.987 nan 8.290 nan 0.000 0.516 93 A N -0.284 122.553 122.820 0.027 0.000 2.546 93 A HA 0.514 4.822 4.320 -0.019 0.000 0.243 93 A C 0.864 178.432 177.584 -0.027 0.000 1.063 93 A CA 0.255 52.289 52.037 -0.005 0.000 0.757 93 A CB -0.280 18.703 19.000 -0.029 0.000 0.991 93 A HN 1.058 nan 8.150 nan 0.000 0.503 94 I N 2.990 123.529 120.570 -0.051 0.000 2.436 94 I HA 0.105 4.263 4.170 -0.019 0.000 0.289 94 I C 0.257 176.270 176.117 -0.173 0.000 1.083 94 I CA 0.324 61.564 61.300 -0.100 0.000 1.372 94 I CB 0.533 38.471 38.000 -0.104 0.000 1.408 94 I HN 0.545 nan 8.210 nan 0.000 0.516 95 T N 7.706 122.174 114.554 -0.143 0.000 2.795 95 T HA 0.516 4.855 4.350 -0.019 0.000 0.282 95 T C -0.042 174.573 174.700 -0.141 0.000 0.980 95 T CA -0.504 61.505 62.100 -0.152 0.000 1.012 95 T CB 1.161 69.969 68.868 -0.100 0.000 0.936 95 T HN 0.295 nan 8.240 nan 0.000 0.457 96 L N 4.452 125.582 121.223 -0.154 0.000 2.289 96 L HA 0.646 4.975 4.340 -0.019 0.000 0.285 96 L C -0.454 176.418 176.870 0.002 0.000 1.049 96 L CA -0.723 54.068 54.840 -0.081 0.000 0.804 96 L CB 0.918 42.927 42.059 -0.082 0.000 1.195 96 L HN 0.522 nan 8.230 nan 0.000 0.428 97 I N 1.934 122.535 120.570 0.051 0.000 2.619 97 I HA 0.246 4.405 4.170 -0.019 0.000 0.292 97 I C -1.009 175.241 176.117 0.223 0.000 1.100 97 I CA -0.826 60.545 61.300 0.118 0.000 1.043 97 I CB 2.079 40.117 38.000 0.065 0.000 1.239 97 I HN 0.334 nan 8.210 nan 0.000 0.420 98 Y N 4.460 124.874 120.300 0.191 0.000 2.465 98 Y HA 0.157 4.692 4.550 -0.025 0.000 0.331 98 Y C 0.519 176.555 175.900 0.227 0.000 1.102 98 Y CA 0.059 58.299 58.100 0.232 0.000 1.358 98 Y CB 0.508 39.100 38.460 0.221 0.000 1.213 98 Y HN 0.530 nan 8.280 nan 0.000 0.525 99 N N 5.139 123.654 118.700 -0.308 0.000 2.415 99 N HA 0.112 4.841 4.740 -0.019 0.000 0.250 99 N C -1.367 173.936 175.510 -0.346 0.000 1.127 99 N CA 0.240 53.144 53.050 -0.243 0.000 0.945 99 N CB -0.020 38.322 38.487 -0.242 0.000 1.196 99 N HN 0.716 nan 8.380 nan 0.000 0.499 100 D N 1.064 121.321 120.400 -0.239 0.000 2.744 100 D HA 0.372 5.001 4.640 -0.019 0.000 0.304 100 D C -1.000 175.177 176.300 -0.205 0.000 1.179 100 D CA -0.492 53.274 54.000 -0.391 0.000 1.024 100 D CB 1.680 41.990 40.800 -0.817 0.000 1.453 100 D HN 0.038 nan 8.370 nan 0.000 0.529 101 V N 2.247 122.062 119.914 -0.166 0.000 2.530 101 V HA 0.313 4.422 4.120 -0.019 0.000 0.282 101 V C -1.975 174.187 176.094 0.113 0.000 1.048 101 V CA -1.280 61.013 62.300 -0.011 0.000 0.997 101 V CB 1.077 32.900 31.823 -0.000 0.000 0.987 101 V HN 0.445 nan 8.190 nan 0.000 0.477 102 P HA 0.161 nan 4.420 nan 0.000 0.262 102 P C 0.966 178.376 177.300 0.183 0.000 1.182 102 P CA 1.548 64.789 63.100 0.234 0.000 0.761 102 P CB 0.435 32.208 31.700 0.122 0.000 0.795 103 G N 2.471 111.404 108.800 0.223 0.000 2.234 103 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.235 103 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.235 103 G C 0.630 175.624 174.900 0.156 0.000 0.997 103 G CA 0.402 45.593 45.100 0.151 0.000 0.623 103 G HN 0.685 nan 8.290 nan 0.000 0.514 104 T N -2.755 111.904 114.554 0.175 0.000 3.215 104 T HA 0.497 4.836 4.350 -0.019 0.000 0.271 104 T C 1.286 176.034 174.700 0.080 0.000 1.012 104 T CA 0.359 62.517 62.100 0.096 0.000 0.899 104 T CB -0.067 68.824 68.868 0.038 0.000 1.089 104 T HN 0.264 nan 8.240 nan 0.000 0.552 105 Y N 1.508 121.851 120.300 0.071 0.000 2.475 105 Y HA 0.322 4.860 4.550 -0.020 0.000 0.289 105 Y C 2.604 178.531 175.900 0.045 0.000 1.121 105 Y CA 0.557 58.703 58.100 0.076 0.000 1.257 105 Y CB -0.351 38.149 38.460 0.066 0.000 1.026 105 Y HN 0.443 nan 8.280 nan 0.000 0.555 106 G N 0.749 109.659 108.800 0.182 0.000 2.479 106 G HA2 -0.297 3.652 3.960 -0.019 0.000 0.220 106 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.220 106 G C 1.328 176.267 174.900 0.065 0.000 1.115 106 G CA 1.242 46.405 45.100 0.104 0.000 0.757 106 G HN 0.481 nan 8.290 nan 0.000 0.560 107 N N 0.426 119.161 118.700 0.058 0.000 2.270 107 N HA 0.032 4.760 4.740 -0.019 0.000 0.198 107 N C -0.153 175.361 175.510 0.007 0.000 1.117 107 N CA -0.344 52.722 53.050 0.028 0.000 0.845 107 N CB -0.279 38.224 38.487 0.027 0.000 0.980 107 N HN 0.040 nan 8.380 nan 0.000 0.486 108 N N 0.769 119.475 118.700 0.010 0.000 2.503 108 N HA 0.229 4.958 4.740 -0.019 0.000 0.267 108 N C -0.093 175.367 175.510 -0.083 0.000 1.214 108 N CA -0.115 52.908 53.050 -0.044 0.000 0.959 108 N CB 1.302 39.740 38.487 -0.082 0.000 1.142 108 N HN 0.413 nan 8.380 nan 0.000 0.455 109 S N -1.563 114.060 115.700 -0.129 0.000 2.618 109 S HA 0.866 5.325 4.470 -0.019 0.000 0.277 109 S C 0.150 174.648 174.600 -0.169 0.000 1.138 109 S CA -0.168 57.961 58.200 -0.120 0.000 0.844 109 S CB 1.571 64.727 63.200 -0.073 0.000 1.127 109 S HN 0.955 nan 8.310 nan 0.000 0.474 110 G N 0.553 109.274 108.800 -0.131 0.000 2.782 110 G HA2 0.329 4.278 3.960 -0.019 0.000 0.228 110 G HA3 0.329 4.278 3.960 -0.019 0.000 0.228 110 G C -0.228 174.529 174.900 -0.240 0.000 1.372 110 G CA 0.098 45.114 45.100 -0.139 0.000 0.862 110 G HN 2.464 nan 8.290 nan 0.000 0.547 111 S N -1.557 114.002 115.700 -0.236 0.000 2.567 111 S HA 0.775 5.234 4.470 -0.019 0.000 0.270 111 S C -1.161 173.319 174.600 -0.200 0.000 1.152 111 S CA -0.852 57.199 58.200 -0.248 0.000 0.835 111 S CB 1.784 64.941 63.200 -0.071 0.000 1.115 111 S HN 1.414 nan 8.310 nan 0.000 0.459 112 F N 1.333 121.336 119.950 0.088 0.000 2.458 112 F HA 0.740 5.265 4.527 -0.003 0.000 0.330 112 F C 0.953 176.797 175.800 0.072 0.000 1.082 112 F CA -0.943 57.102 58.000 0.074 0.000 0.995 112 F CB 2.007 41.066 39.000 0.097 0.000 1.170 112 F HN 0.686 nan 8.300 nan 0.000 0.478 113 S N 1.615 117.471 115.700 0.259 0.000 2.499 113 S HA 0.758 5.217 4.470 -0.019 0.000 0.279 113 S C -0.970 173.718 174.600 0.147 0.000 1.219 113 S CA -0.396 57.895 58.200 0.152 0.000 1.062 113 S CB 0.426 63.680 63.200 0.090 0.000 0.978 113 S HN 0.383 nan 8.310 nan 0.000 0.489 114 V N 5.252 125.265 119.914 0.165 0.000 2.760 114 V HA 0.483 4.591 4.120 -0.019 0.000 0.309 114 V C -0.690 175.521 176.094 0.195 0.000 1.077 114 V CA -1.020 61.401 62.300 0.200 0.000 0.910 114 V CB 2.097 34.108 31.823 0.312 0.000 1.008 114 V HN 0.916 nan 8.190 nan 0.000 0.424 115 N N 3.298 122.092 118.700 0.155 0.000 2.321 115 N HA 0.808 5.537 4.740 -0.019 0.000 0.299 115 N C -1.343 174.276 175.510 0.181 0.000 1.048 115 N CA -0.572 52.569 53.050 0.152 0.000 0.836 115 N CB 2.171 40.706 38.487 0.081 0.000 1.269 115 N HN 0.603 nan 8.380 nan 0.000 0.486 116 I N 0.584 121.296 120.570 0.236 0.000 2.582 116 I HA 0.710 4.868 4.170 -0.019 0.000 0.292 116 I C 0.113 176.326 176.117 0.161 0.000 1.066 116 I CA -0.862 60.549 61.300 0.184 0.000 1.053 116 I CB 2.243 40.351 38.000 0.180 0.000 1.241 116 I HN 0.509 nan 8.210 nan 0.000 0.421 117 G N 3.805 112.673 108.800 0.114 0.000 2.690 117 G HA2 0.531 4.479 3.960 -0.019 0.000 0.293 117 G HA3 0.531 4.479 3.960 -0.019 0.000 0.293 117 G C -1.568 173.378 174.900 0.077 0.000 1.399 117 G CA -0.782 44.373 45.100 0.092 0.000 0.890 117 G HN 0.453 nan 8.290 nan 0.000 0.485 118 K N 0.780 121.215 120.400 0.059 0.000 2.205 118 K HA 0.368 4.677 4.320 -0.019 0.000 0.279 118 K C -0.811 175.798 176.600 0.015 0.000 1.027 118 K CA -0.556 55.754 56.287 0.039 0.000 0.932 118 K CB 1.143 33.653 32.500 0.016 0.000 1.032 118 K HN 0.388 nan 8.250 nan 0.000 0.466 119 D N 1.547 121.947 120.400 0.001 0.000 2.387 119 D HA 0.060 4.689 4.640 -0.019 0.000 0.255 119 D C -0.089 176.193 176.300 -0.029 0.000 1.081 119 D CA -0.475 53.510 54.000 -0.025 0.000 0.994 119 D CB 0.894 41.659 40.800 -0.059 0.000 1.127 119 D HN 0.348 nan 8.370 nan 0.000 0.513 120 Q N 0.185 119.966 119.800 -0.033 0.000 2.361 120 Q HA 0.295 4.624 4.340 -0.019 0.000 0.276 120 Q C -0.437 175.541 176.000 -0.036 0.000 1.022 120 Q CA 0.400 56.185 55.803 -0.030 0.000 0.898 120 Q CB 0.415 29.138 28.738 -0.025 0.000 1.246 120 Q HN 0.569 nan 8.270 nan 0.000 0.410 121 S N 0.000 115.679 115.700 -0.034 0.000 2.498 121 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 121 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 121 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517