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 1opb_1_D DATA FIRST_RESID 1 DATA SEQUENCE TKDQNGTWEM ESNENFEGYM KALDIDFATR KIAVRLTQTK IIVQDGDNFK DATA SEQUENCE TKTNSTFRNY DLDFTVGVEF DEHTKGLDGR NVKTLVTWEG NTLVCVQKGE DATA SEQUENCE KENRGWKQWV EGDKLYLELT CGDQVCRQVF KKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.275 174.700 -0.709 0.000 1.109 1 T CA 0.000 61.084 62.100 -1.694 0.000 1.349 1 T CB 0.000 68.293 68.868 -0.958 0.000 0.612 2 K N 1.282 121.472 120.400 -0.351 0.000 2.177 2 K HA 0.545 4.866 4.320 0.002 0.000 0.238 2 K C -0.543 176.186 176.600 0.214 0.000 1.015 2 K CA -0.688 55.617 56.287 0.030 0.000 0.922 2 K CB 1.367 33.959 32.500 0.154 0.000 1.127 2 K HN 0.207 nan 8.250 nan 0.000 0.469 3 D N 0.779 121.293 120.400 0.189 0.000 2.264 3 D HA 0.070 4.711 4.640 0.002 0.000 0.250 3 D C -0.095 176.382 176.300 0.295 0.000 1.113 3 D CA 0.213 54.335 54.000 0.203 0.000 0.871 3 D CB 0.750 41.629 40.800 0.132 0.000 1.167 3 D HN 0.237 nan 8.370 nan 0.000 0.447 4 Q N 1.811 121.796 119.800 0.308 0.000 2.118 4 Q HA 0.162 4.503 4.340 0.002 0.000 0.219 4 Q C -0.514 175.765 176.000 0.464 0.000 0.794 4 Q CA -0.435 55.594 55.803 0.376 0.000 1.035 4 Q CB 0.358 29.285 28.738 0.315 0.000 1.177 4 Q HN 0.476 nan 8.270 nan 0.000 0.478 5 N N 0.959 119.833 118.700 0.291 0.000 2.416 5 N HA 0.362 5.103 4.740 0.002 0.000 0.246 5 N C 0.262 175.898 175.510 0.209 0.000 1.260 5 N CA 1.396 54.561 53.050 0.193 0.000 0.897 5 N CB 0.620 39.135 38.487 0.046 0.000 1.110 5 N HN 0.288 nan 8.380 nan 0.000 0.439 6 G N -0.760 108.079 108.800 0.064 0.000 2.353 6 G HA2 0.009 3.970 3.960 0.002 0.000 0.424 6 G HA3 0.009 3.970 3.960 0.002 0.000 0.424 6 G C -1.357 173.410 174.900 -0.220 0.000 1.320 6 G CA -1.002 43.953 45.100 -0.242 0.000 0.995 6 G HN 0.476 nan 8.290 nan 0.000 0.580 7 T N 0.844 115.189 114.554 -0.348 0.000 2.749 7 T HA 0.574 4.925 4.350 0.002 0.000 0.287 7 T C -0.973 173.563 174.700 -0.273 0.000 0.970 7 T CA 0.190 62.188 62.100 -0.170 0.000 0.980 7 T CB 0.628 69.426 68.868 -0.116 0.000 0.924 7 T HN 0.475 nan 8.240 nan 0.000 0.456 8 W N 2.750 124.026 121.300 -0.041 0.000 2.532 8 W HA 0.434 5.095 4.660 0.002 0.000 0.321 8 W C 0.173 176.766 176.519 0.124 0.000 1.037 8 W CA -0.980 56.368 57.345 0.004 0.000 1.220 8 W CB 0.954 30.354 29.460 -0.101 0.000 1.361 8 W HN 0.621 nan 8.180 nan 0.000 0.468 9 E N 3.285 123.694 120.200 0.349 0.000 2.166 9 E HA 0.449 4.800 4.350 0.002 0.000 0.275 9 E C -0.366 176.354 176.600 0.201 0.000 0.941 9 E CA -1.056 55.502 56.400 0.263 0.000 0.784 9 E CB 1.964 31.725 29.700 0.103 0.000 1.115 9 E HN 0.533 nan 8.360 nan 0.000 0.399 10 M N 3.011 122.640 119.600 0.048 0.000 2.260 10 M HA -0.080 4.401 4.480 0.002 0.000 0.348 10 M C 0.632 176.755 176.300 -0.295 0.000 1.342 10 M CA 0.828 55.848 55.300 -0.466 0.000 1.040 10 M CB 0.563 32.883 32.600 -0.467 0.000 1.810 10 M HN 0.877 nan 8.290 nan 0.000 0.453 11 E N 2.318 122.295 120.200 -0.372 0.000 2.364 11 E HA 0.112 4.463 4.350 0.002 0.000 0.203 11 E C -0.509 175.948 176.600 -0.238 0.000 0.888 11 E CA -0.003 56.260 56.400 -0.229 0.000 0.989 11 E CB 0.716 30.308 29.700 -0.180 0.000 0.985 11 E HN 0.662 nan 8.360 nan 0.000 0.499 12 S N -0.405 115.096 115.700 -0.332 0.000 2.536 12 S HA 0.477 4.948 4.470 0.002 0.000 0.271 12 S C -1.777 172.641 174.600 -0.305 0.000 1.134 12 S CA -0.824 57.225 58.200 -0.251 0.000 0.897 12 S CB 1.506 64.589 63.200 -0.195 0.000 1.094 12 S HN 0.194 nan 8.310 nan 0.000 0.473 13 N N 2.495 121.067 118.700 -0.213 0.000 2.454 13 N HA 0.350 5.091 4.740 0.002 0.000 0.291 13 N C -1.817 173.640 175.510 -0.089 0.000 1.079 13 N CA -0.366 52.561 53.050 -0.206 0.000 0.893 13 N CB 1.929 40.277 38.487 -0.233 0.000 1.512 13 N HN 0.760 nan 8.380 nan 0.000 0.497 14 E N 2.889 123.060 120.200 -0.049 0.000 2.241 14 E HA 0.267 4.618 4.350 0.002 0.000 0.263 14 E C -0.789 175.848 176.600 0.061 0.000 0.882 14 E CA -0.351 56.053 56.400 0.008 0.000 0.769 14 E CB 0.564 30.263 29.700 -0.003 0.000 1.185 14 E HN 0.618 nan 8.360 nan 0.000 0.415 15 N N 3.717 122.469 118.700 0.088 0.000 2.740 15 N HA -0.241 4.500 4.740 0.002 0.000 0.248 15 N C -0.347 175.284 175.510 0.200 0.000 1.062 15 N CA 0.605 53.724 53.050 0.115 0.000 0.704 15 N CB -1.411 37.131 38.487 0.092 0.000 0.968 15 N HN 0.568 nan 8.380 nan 0.000 0.547 16 F N 1.012 120.983 119.950 0.036 0.000 2.234 16 F HA 0.043 4.571 4.527 0.002 0.000 0.299 16 F C 2.133 177.997 175.800 0.108 0.000 1.087 16 F CA 1.782 59.828 58.000 0.077 0.000 1.340 16 F CB -0.237 38.785 39.000 0.036 0.000 1.031 16 F HN 0.395 nan 8.300 nan 0.000 0.500 17 E N 0.082 120.298 120.200 0.027 0.000 2.077 17 E HA -0.075 4.276 4.350 0.002 0.000 0.193 17 E C 2.454 179.022 176.600 -0.054 0.000 0.989 17 E CA 1.700 58.049 56.400 -0.085 0.000 0.800 17 E CB -1.123 28.555 29.700 -0.036 0.000 0.746 17 E HN 0.341 nan 8.360 nan 0.000 0.452 18 G N -0.552 108.264 108.800 0.026 0.000 2.421 18 G HA2 -0.325 3.636 3.960 0.002 0.000 0.216 18 G HA3 -0.325 3.636 3.960 0.002 0.000 0.216 18 G C 1.587 176.516 174.900 0.049 0.000 1.171 18 G CA 0.989 46.114 45.100 0.042 0.000 0.775 18 G HN 0.427 nan 8.290 nan 0.000 0.543 19 Y N 1.076 121.354 120.300 -0.036 0.000 2.128 19 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 19 Y C 2.866 178.698 175.900 -0.113 0.000 1.154 19 Y CA 1.880 59.958 58.100 -0.036 0.000 1.149 19 Y CB -0.191 38.292 38.460 0.038 0.000 0.976 19 Y HN 0.153 nan 8.280 nan 0.000 0.505 20 M N -0.435 118.978 119.600 -0.311 0.000 2.229 20 M HA -0.160 4.321 4.480 0.002 0.000 0.264 20 M C 2.147 178.297 176.300 -0.250 0.000 1.063 20 M CA 1.729 56.793 55.300 -0.393 0.000 1.114 20 M CB -0.260 32.083 32.600 -0.430 0.000 1.387 20 M HN 0.066 nan 8.290 nan 0.000 0.420 21 K N 1.171 121.474 120.400 -0.161 0.000 2.057 21 K HA -0.056 4.265 4.320 0.002 0.000 0.207 21 K C 1.818 178.359 176.600 -0.098 0.000 1.049 21 K CA 1.798 58.032 56.287 -0.088 0.000 0.931 21 K CB -0.429 32.048 32.500 -0.039 0.000 0.714 21 K HN 0.243 nan 8.250 nan 0.000 0.440 22 A N 0.221 122.970 122.820 -0.119 0.000 2.015 22 A HA -0.030 4.291 4.320 0.002 0.000 0.219 22 A C 1.875 179.367 177.584 -0.153 0.000 1.163 22 A CA 1.196 53.169 52.037 -0.107 0.000 0.646 22 A CB -0.468 18.485 19.000 -0.077 0.000 0.806 22 A HN 0.319 nan 8.150 nan 0.000 0.448 23 L N -0.529 120.546 121.223 -0.247 0.000 2.612 23 L HA 0.033 4.374 4.340 0.002 0.000 0.230 23 L C -0.253 176.529 176.870 -0.146 0.000 1.140 23 L CA 0.129 54.832 54.840 -0.228 0.000 0.896 23 L CB -0.367 41.483 42.059 -0.348 0.000 1.065 23 L HN 0.363 nan 8.230 nan 0.000 0.447 24 D N 0.224 120.556 120.400 -0.113 0.000 2.870 24 D HA -0.193 4.448 4.640 0.002 0.000 0.228 24 D C 0.273 176.539 176.300 -0.057 0.000 1.147 24 D CA 0.721 54.681 54.000 -0.067 0.000 0.757 24 D CB -1.420 39.351 40.800 -0.049 0.000 1.091 24 D HN 0.317 nan 8.370 nan 0.000 0.429 25 I N 2.012 122.532 120.570 -0.082 0.000 2.692 25 I HA -0.051 4.120 4.170 0.002 0.000 0.284 25 I C 1.383 177.493 176.117 -0.012 0.000 1.159 25 I CA -0.004 61.261 61.300 -0.058 0.000 1.423 25 I CB 0.492 38.432 38.000 -0.100 0.000 1.380 25 I HN 0.000 nan 8.210 nan 0.000 0.580 26 D N 5.838 126.251 120.400 0.022 0.000 2.424 26 D HA -0.117 4.524 4.640 0.002 0.000 0.244 26 D C 1.019 177.382 176.300 0.104 0.000 1.134 26 D CA -0.287 53.755 54.000 0.071 0.000 0.881 26 D CB 1.037 41.880 40.800 0.072 0.000 1.191 26 D HN 0.557 nan 8.370 nan 0.000 0.445 27 F N 2.632 122.563 119.950 -0.032 0.000 2.101 27 F HA -0.370 4.158 4.527 0.002 0.000 0.298 27 F C 2.302 178.083 175.800 -0.032 0.000 1.076 27 F CA 2.624 60.604 58.000 -0.034 0.000 1.248 27 F CB -0.168 38.815 39.000 -0.028 0.000 0.999 27 F HN 0.564 nan 8.300 nan 0.000 0.488 28 A N -0.921 121.991 122.820 0.154 0.000 1.873 28 A HA -0.151 4.170 4.320 0.002 0.000 0.215 28 A C 2.170 179.724 177.584 -0.049 0.000 1.186 28 A CA 2.146 54.209 52.037 0.043 0.000 0.616 28 A CB -1.367 17.689 19.000 0.094 0.000 0.823 28 A HN 0.445 nan 8.150 nan 0.000 0.442 29 T N 0.011 114.571 114.554 0.009 0.000 2.746 29 T HA -0.139 4.212 4.350 0.002 0.000 0.267 29 T C 2.021 176.684 174.700 -0.062 0.000 1.039 29 T CA 1.461 63.583 62.100 0.037 0.000 1.142 29 T CB -0.277 68.670 68.868 0.132 0.000 0.866 29 T HN 0.502 nan 8.240 nan 0.000 0.444 30 R N 1.024 121.457 120.500 -0.112 0.000 2.091 30 R HA -0.046 4.295 4.340 0.002 0.000 0.238 30 R C 2.514 178.675 176.300 -0.230 0.000 1.136 30 R CA 0.930 56.920 56.100 -0.184 0.000 0.959 30 R CB -0.184 29.985 30.300 -0.218 0.000 0.856 30 R HN 0.223 nan 8.270 nan 0.000 0.437 31 K N 0.902 121.112 120.400 -0.317 0.000 2.063 31 K HA -0.098 4.223 4.320 0.002 0.000 0.208 31 K C 2.085 178.548 176.600 -0.227 0.000 1.048 31 K CA 1.282 57.385 56.287 -0.307 0.000 0.928 31 K CB -0.275 32.022 32.500 -0.337 0.000 0.713 31 K HN 0.262 nan 8.250 nan 0.000 0.442 32 I N 0.449 120.857 120.570 -0.270 0.000 2.353 32 I HA -0.189 3.982 4.170 0.002 0.000 0.248 32 I C 2.335 178.294 176.117 -0.263 0.000 1.119 32 I CA 0.991 62.072 61.300 -0.365 0.000 1.417 32 I CB -0.233 37.320 38.000 -0.744 0.000 1.078 32 I HN 0.008 nan 8.210 nan 0.000 0.421 33 A N -0.018 122.717 122.820 -0.142 0.000 1.930 33 A HA -0.091 4.230 4.320 0.002 0.000 0.215 33 A C 2.413 180.104 177.584 0.178 0.000 1.176 33 A CA 1.030 53.118 52.037 0.084 0.000 0.632 33 A CB -0.859 18.250 19.000 0.181 0.000 0.819 33 A HN 0.229 nan 8.150 nan 0.000 0.445 34 V N 1.671 121.641 119.914 0.093 0.000 2.720 34 V HA -0.204 3.917 4.120 0.002 0.000 0.256 34 V C 2.394 178.544 176.094 0.094 0.000 1.082 34 V CA 2.266 64.663 62.300 0.162 0.000 1.101 34 V CB -0.772 31.067 31.823 0.027 0.000 0.693 34 V HN 0.775 nan 8.190 nan 0.000 0.479 35 R N -1.152 119.362 120.500 0.023 0.000 2.300 35 R HA 0.163 4.504 4.340 0.002 0.000 0.199 35 R C 0.292 176.591 176.300 -0.001 0.000 0.920 35 R CA -0.252 55.846 56.100 -0.003 0.000 1.046 35 R CB -0.153 30.126 30.300 -0.035 0.000 0.984 35 R HN 0.391 nan 8.270 nan 0.000 0.493 36 L N 2.073 123.309 121.223 0.021 0.000 2.375 36 L HA 0.248 4.589 4.340 0.002 0.000 0.271 36 L C 0.019 176.883 176.870 -0.010 0.000 1.107 36 L CA 0.158 55.009 54.840 0.018 0.000 0.806 36 L CB 1.835 43.930 42.059 0.059 0.000 1.146 36 L HN 0.004 nan 8.230 nan 0.000 0.447 37 T N 2.717 117.262 114.554 -0.015 0.000 2.910 37 T HA 0.439 4.790 4.350 0.002 0.000 0.293 37 T C -0.205 174.493 174.700 -0.003 0.000 1.015 37 T CA -0.477 61.599 62.100 -0.039 0.000 1.094 37 T CB 0.726 69.576 68.868 -0.029 0.000 0.968 37 T HN 0.471 nan 8.240 nan 0.000 0.521 38 Q N 0.571 120.372 119.800 0.001 0.000 2.387 38 Q HA 0.599 4.940 4.340 0.002 0.000 0.273 38 Q C -0.903 175.222 176.000 0.207 0.000 1.089 38 Q CA -0.898 54.964 55.803 0.097 0.000 0.824 38 Q CB 2.252 31.055 28.738 0.108 0.000 1.367 38 Q HN 0.511 nan 8.270 nan 0.000 0.443 39 T N 1.382 116.044 114.554 0.181 0.000 2.848 39 T HA 0.387 4.738 4.350 0.002 0.000 0.285 39 T C -1.110 173.636 174.700 0.078 0.000 0.995 39 T CA -0.683 61.520 62.100 0.171 0.000 0.970 39 T CB 1.304 70.231 68.868 0.098 0.000 0.976 39 T HN 0.306 nan 8.240 nan 0.000 0.441 40 K N 3.480 123.872 120.400 -0.012 0.000 2.274 40 K HA 0.652 4.973 4.320 0.002 0.000 0.262 40 K C -1.083 175.530 176.600 0.021 0.000 0.961 40 K CA -0.681 55.513 56.287 -0.155 0.000 0.833 40 K CB 0.769 32.898 32.500 -0.618 0.000 1.102 40 K HN 0.541 nan 8.250 nan 0.000 0.436 41 I N 6.053 126.635 120.570 0.020 0.000 2.389 41 I HA 0.369 4.540 4.170 0.002 0.000 0.288 41 I C -0.520 175.632 176.117 0.059 0.000 0.999 41 I CA -0.793 60.543 61.300 0.060 0.000 1.129 41 I CB 1.533 39.543 38.000 0.016 0.000 1.288 41 I HN 0.464 nan 8.210 nan 0.000 0.444 42 I N 6.752 127.397 120.570 0.126 0.000 2.418 42 I HA 0.394 4.565 4.170 0.002 0.000 0.287 42 I C -0.728 175.409 176.117 0.034 0.000 1.008 42 I CA -0.815 60.543 61.300 0.097 0.000 1.104 42 I CB 2.168 40.277 38.000 0.183 0.000 1.264 42 I HN 0.185 nan 8.210 nan 0.000 0.438 43 V N 6.484 126.372 119.914 -0.045 0.000 2.378 43 V HA 0.370 4.491 4.120 0.002 0.000 0.288 43 V C -0.315 175.651 176.094 -0.213 0.000 1.016 43 V CA -0.483 61.760 62.300 -0.095 0.000 0.840 43 V CB 1.529 33.304 31.823 -0.080 0.000 0.994 43 V HN 0.741 nan 8.190 nan 0.000 0.431 44 Q N 3.514 123.143 119.800 -0.284 0.000 2.321 44 Q HA 0.534 4.875 4.340 0.002 0.000 0.270 44 Q C -1.771 174.055 176.000 -0.290 0.000 1.032 44 Q CA -0.585 54.903 55.803 -0.525 0.000 0.784 44 Q CB 2.203 30.441 28.738 -0.835 0.000 1.264 44 Q HN 0.764 nan 8.270 nan 0.000 0.448 45 D N 3.390 123.650 120.400 -0.234 0.000 2.389 45 D HA 0.482 5.123 4.640 0.002 0.000 0.256 45 D C 0.463 176.722 176.300 -0.069 0.000 1.239 45 D CA 0.925 54.856 54.000 -0.115 0.000 0.925 45 D CB 0.746 41.501 40.800 -0.076 0.000 1.145 45 D HN 0.867 nan 8.370 nan 0.000 0.542 46 G N 4.231 113.013 108.800 -0.030 0.000 2.543 46 G HA2 -0.339 3.622 3.960 0.002 0.000 0.286 46 G HA3 -0.339 3.622 3.960 0.002 0.000 0.286 46 G C 0.717 175.718 174.900 0.167 0.000 1.153 46 G CA 0.378 45.518 45.100 0.066 0.000 0.968 46 G HN 0.509 nan 8.290 nan 0.000 0.544 47 D N 1.969 122.499 120.400 0.217 0.000 2.323 47 D HA 0.071 4.713 4.640 0.002 0.000 0.209 47 D C 0.731 177.251 176.300 0.366 0.000 0.973 47 D CA 0.406 54.622 54.000 0.359 0.000 0.874 47 D CB -0.162 40.802 40.800 0.274 0.000 0.930 47 D HN 0.304 nan 8.370 nan 0.000 0.521 48 N N 0.940 119.729 118.700 0.148 0.000 2.414 48 N HA 0.167 4.908 4.740 0.002 0.000 0.256 48 N C -0.751 174.701 175.510 -0.096 0.000 1.029 48 N CA -0.049 53.033 53.050 0.054 0.000 0.948 48 N CB 0.637 39.117 38.487 -0.012 0.000 1.102 48 N HN -0.116 nan 8.380 nan 0.000 0.496 49 F N 1.042 120.763 119.950 -0.381 0.000 2.495 49 F HA 0.406 4.934 4.527 0.001 0.000 0.327 49 F C 0.635 176.152 175.800 -0.472 0.000 1.103 49 F CA -0.726 56.965 58.000 -0.515 0.000 0.949 49 F CB 1.742 40.125 39.000 -1.029 0.000 1.142 49 F HN 0.013 nan 8.300 nan 0.000 0.457 50 K N 2.192 122.499 120.400 -0.154 0.000 2.483 50 K HA 0.512 4.833 4.320 0.002 0.000 0.256 50 K C -0.620 175.937 176.600 -0.072 0.000 0.961 50 K CA -0.656 55.559 56.287 -0.120 0.000 0.873 50 K CB 1.870 34.312 32.500 -0.096 0.000 1.107 50 K HN 0.733 nan 8.250 nan 0.000 0.432 51 T N -0.004 114.516 114.554 -0.057 0.000 2.908 51 T HA 0.561 4.912 4.350 0.002 0.000 0.290 51 T C -0.681 173.998 174.700 -0.035 0.000 1.034 51 T CA -0.997 61.090 62.100 -0.022 0.000 1.010 51 T CB 1.706 70.581 68.868 0.011 0.000 1.068 51 T HN 0.363 nan 8.240 nan 0.000 0.481 52 K N 1.466 121.848 120.400 -0.030 0.000 2.565 52 K HA 0.506 4.827 4.320 0.002 0.000 0.249 52 K C -1.217 175.373 176.600 -0.017 0.000 0.958 52 K CA -0.720 55.554 56.287 -0.022 0.000 0.806 52 K CB 2.365 34.856 32.500 -0.016 0.000 1.194 52 K HN 0.682 nan 8.250 nan 0.000 0.434 53 T N 2.577 117.141 114.554 0.017 0.000 2.770 53 T HA 0.349 4.700 4.350 0.002 0.000 0.297 53 T C -0.525 174.215 174.700 0.068 0.000 0.997 53 T CA -0.817 61.296 62.100 0.022 0.000 0.949 53 T CB 0.301 69.196 68.868 0.045 0.000 0.941 53 T HN 0.357 nan 8.240 nan 0.000 0.457 54 N N 2.135 120.871 118.700 0.059 0.000 2.361 54 N HA 0.706 5.447 4.740 0.002 0.000 0.302 54 N C -0.517 175.043 175.510 0.083 0.000 1.074 54 N CA -0.640 52.451 53.050 0.067 0.000 0.850 54 N CB 2.130 40.646 38.487 0.049 0.000 1.228 54 N HN 0.717 nan 8.380 nan 0.000 0.491 55 S N -1.870 113.886 115.700 0.094 0.000 2.638 55 S HA 0.379 4.850 4.470 0.002 0.000 0.274 55 S C 0.975 175.644 174.600 0.115 0.000 1.157 55 S CA -0.434 57.832 58.200 0.109 0.000 0.826 55 S CB 0.892 64.182 63.200 0.150 0.000 1.139 55 S HN 0.496 nan 8.310 nan 0.000 0.474 56 T N -0.584 114.043 114.554 0.121 0.000 2.746 56 T HA -0.099 4.252 4.350 0.002 0.000 0.267 56 T C 1.461 176.272 174.700 0.186 0.000 1.039 56 T CA 1.452 63.625 62.100 0.122 0.000 1.142 56 T CB -0.774 68.155 68.868 0.102 0.000 0.866 56 T HN 0.519 nan 8.240 nan 0.000 0.444 57 F N 2.870 122.844 119.950 0.040 0.000 2.051 57 F HA 0.275 4.803 4.527 0.002 0.000 0.296 57 F C 1.221 177.052 175.800 0.052 0.000 1.122 57 F CA 0.681 58.707 58.000 0.043 0.000 1.201 57 F CB -0.060 38.969 39.000 0.048 0.000 0.978 57 F HN 0.158 nan 8.300 nan 0.000 0.472 58 R N -0.051 120.447 120.500 -0.004 0.000 2.629 58 R HA 0.287 4.628 4.340 0.002 0.000 0.266 58 R C -1.668 174.649 176.300 0.028 0.000 1.051 58 R CA -0.591 55.428 56.100 -0.136 0.000 0.895 58 R CB 1.156 31.235 30.300 -0.367 0.000 1.246 58 R HN 0.209 nan 8.270 nan 0.000 0.459 59 N N 1.191 119.914 118.700 0.039 0.000 2.432 59 N HA 0.358 5.099 4.740 0.002 0.000 0.292 59 N C -1.889 173.724 175.510 0.173 0.000 1.193 59 N CA -0.590 52.514 53.050 0.091 0.000 0.878 59 N CB 1.671 40.190 38.487 0.053 0.000 1.252 59 N HN 0.331 nan 8.380 nan 0.000 0.520 60 Y N 0.915 121.231 120.300 0.027 0.000 2.354 60 Y HA 0.282 4.833 4.550 0.002 0.000 0.330 60 Y C -1.648 174.275 175.900 0.038 0.000 1.011 60 Y CA -0.890 57.234 58.100 0.041 0.000 1.099 60 Y CB 0.947 39.443 38.460 0.060 0.000 1.179 60 Y HN 0.480 nan 8.280 nan 0.000 0.442 61 D N 5.787 125.972 120.400 -0.359 0.000 2.192 61 D HA 0.527 5.168 4.640 0.002 0.000 0.246 61 D C -1.447 174.617 176.300 -0.393 0.000 1.042 61 D CA -0.179 53.666 54.000 -0.258 0.000 0.847 61 D CB 2.453 43.163 40.800 -0.150 0.000 1.186 61 D HN 0.505 nan 8.370 nan 0.000 0.461 62 L N 2.282 123.388 121.223 -0.195 0.000 2.580 62 L HA 0.323 4.664 4.340 0.002 0.000 0.266 62 L C -1.846 175.032 176.870 0.014 0.000 0.955 62 L CA -0.418 54.380 54.840 -0.071 0.000 0.886 62 L CB 1.825 43.933 42.059 0.082 0.000 1.263 62 L HN 0.130 nan 8.230 nan 0.000 0.406 63 D N 4.792 125.172 120.400 -0.033 0.000 2.340 63 D HA 0.784 5.426 4.640 0.002 0.000 0.240 63 D C -0.906 175.307 176.300 -0.144 0.000 1.001 63 D CA 0.317 54.237 54.000 -0.134 0.000 0.888 63 D CB 2.156 42.877 40.800 -0.131 0.000 1.310 63 D HN 0.338 nan 8.370 nan 0.000 0.474 64 F N -2.356 117.492 119.950 -0.171 0.000 2.770 64 F HA 0.536 5.064 4.527 0.001 0.000 0.313 64 F C -1.276 174.480 175.800 -0.073 0.000 1.154 64 F CA -0.958 56.846 58.000 -0.326 0.000 0.923 64 F CB 1.108 39.882 39.000 -0.377 0.000 1.301 64 F HN 0.000 nan 8.300 nan 0.000 0.449 65 T N 1.841 116.522 114.554 0.211 0.000 2.807 65 T HA 0.543 4.894 4.350 0.002 0.000 0.279 65 T C -0.625 174.252 174.700 0.294 0.000 0.993 65 T CA -0.673 61.565 62.100 0.230 0.000 0.970 65 T CB 1.786 70.730 68.868 0.125 0.000 0.950 65 T HN 0.663 nan 8.240 nan 0.000 0.441 66 V N 3.144 123.238 119.914 0.301 0.000 2.557 66 V HA 0.322 4.443 4.120 0.002 0.000 0.301 66 V C 1.550 177.723 176.094 0.131 0.000 1.026 66 V CA 1.552 63.950 62.300 0.163 0.000 1.137 66 V CB 0.210 32.146 31.823 0.188 0.000 0.917 66 V HN 1.287 nan 8.190 nan 0.000 0.484 67 G N 3.762 112.600 108.800 0.062 0.000 2.143 67 G HA2 -0.189 3.772 3.960 0.002 0.000 0.248 67 G HA3 -0.189 3.772 3.960 0.002 0.000 0.248 67 G C -0.114 174.831 174.900 0.074 0.000 0.991 67 G CA 0.048 45.183 45.100 0.059 0.000 0.689 67 G HN 0.857 nan 8.290 nan 0.000 0.522 68 V N 0.782 120.761 119.914 0.109 0.000 2.407 68 V HA 0.449 4.570 4.120 0.002 0.000 0.291 68 V C 0.533 176.742 176.094 0.191 0.000 1.018 68 V CA -0.845 61.531 62.300 0.127 0.000 0.842 68 V CB 1.745 33.645 31.823 0.129 0.000 0.996 68 V HN 0.449 nan 8.190 nan 0.000 0.426 69 E N 4.468 124.741 120.200 0.121 0.000 2.398 69 E HA 0.410 4.762 4.350 0.002 0.000 0.263 69 E C -1.120 175.606 176.600 0.210 0.000 1.046 69 E CA -0.156 56.294 56.400 0.084 0.000 0.908 69 E CB 0.722 30.422 29.700 0.000 0.000 0.963 69 E HN 0.562 nan 8.360 nan 0.000 0.431 70 F N 0.251 120.183 119.950 -0.030 0.000 2.686 70 F HA 0.442 4.970 4.527 0.001 0.000 0.311 70 F C -1.473 174.305 175.800 -0.038 0.000 1.128 70 F CA -1.489 56.506 58.000 -0.008 0.000 0.946 70 F CB 0.854 39.869 39.000 0.025 0.000 1.336 70 F HN 0.164 nan 8.300 nan 0.000 0.457 71 D N 1.034 121.485 120.400 0.086 0.000 2.274 71 D HA 0.298 4.939 4.640 0.002 0.000 0.239 71 D C -1.046 175.150 176.300 -0.173 0.000 1.104 71 D CA -0.201 53.730 54.000 -0.116 0.000 0.840 71 D CB 1.435 42.218 40.800 -0.029 0.000 1.100 71 D HN 0.671 nan 8.370 nan 0.000 0.477 72 E N 2.234 122.232 120.200 -0.338 0.000 2.166 72 E HA 0.190 4.541 4.350 0.002 0.000 0.275 72 E C -0.853 175.515 176.600 -0.386 0.000 0.941 72 E CA -0.855 55.442 56.400 -0.173 0.000 0.784 72 E CB 0.627 30.306 29.700 -0.035 0.000 1.115 72 E HN 0.501 nan 8.360 nan 0.000 0.399 73 H N 3.550 122.718 119.070 0.164 0.000 2.638 73 H HA 0.142 4.699 4.556 0.001 0.000 0.303 73 H C -0.314 175.131 175.328 0.195 0.000 1.034 73 H CA -0.503 55.623 56.048 0.131 0.000 1.225 73 H CB 1.225 31.051 29.762 0.107 0.000 1.394 73 H HN 0.459 nan 8.280 nan 0.000 0.477 74 T N 1.094 115.769 114.554 0.203 0.000 4.309 74 T HA 0.056 4.407 4.350 0.002 0.000 0.242 74 T C 0.577 175.367 174.700 0.149 0.000 1.142 74 T CA -1.010 61.198 62.100 0.180 0.000 1.042 74 T CB -0.763 68.119 68.868 0.023 0.000 1.366 74 T HN 0.481 nan 8.240 nan 0.000 0.942 75 K N 0.590 121.148 120.400 0.263 0.000 2.412 75 K HA 0.404 4.725 4.320 0.002 0.000 0.281 75 K C 1.224 177.924 176.600 0.167 0.000 1.027 75 K CA 0.100 56.498 56.287 0.185 0.000 0.989 75 K CB 0.210 32.819 32.500 0.180 0.000 0.935 75 K HN 0.499 nan 8.250 nan 0.000 0.475 76 G N 2.012 110.856 108.800 0.073 0.000 2.176 76 G HA2 -0.268 3.693 3.960 0.002 0.000 0.253 76 G HA3 -0.268 3.693 3.960 0.002 0.000 0.253 76 G C 0.293 175.186 174.900 -0.011 0.000 0.979 76 G CA 0.461 45.578 45.100 0.029 0.000 0.641 76 G HN 0.542 nan 8.290 nan 0.000 0.530 77 L N -0.604 120.593 121.223 -0.043 0.000 2.956 77 L HA 0.394 4.735 4.340 0.002 0.000 0.188 77 L C 1.964 178.799 176.870 -0.058 0.000 1.348 77 L CA 0.390 55.179 54.840 -0.085 0.000 2.334 77 L CB -0.448 41.492 42.059 -0.199 0.000 2.247 77 L HN 0.112 nan 8.230 nan 0.000 1.007 78 D N -0.256 120.104 120.400 -0.067 0.000 2.379 78 D HA 0.076 4.717 4.640 0.002 0.000 0.208 78 D C 1.164 177.454 176.300 -0.016 0.000 1.065 78 D CA 0.719 54.689 54.000 -0.050 0.000 0.848 78 D CB 0.600 41.352 40.800 -0.080 0.000 0.949 78 D HN 0.586 nan 8.370 nan 0.000 0.509 79 G N 1.198 110.002 108.800 0.007 0.000 2.246 79 G HA2 -0.311 3.650 3.960 0.002 0.000 0.273 79 G HA3 -0.311 3.650 3.960 0.002 0.000 0.273 79 G C 0.028 174.954 174.900 0.044 0.000 1.055 79 G CA 0.078 45.202 45.100 0.041 0.000 0.851 79 G HN 0.411 nan 8.290 nan 0.000 0.500 80 R N -0.704 119.815 120.500 0.032 0.000 2.782 80 R HA 0.503 4.844 4.340 0.002 0.000 0.258 80 R C -0.310 176.008 176.300 0.030 0.000 1.055 80 R CA -0.981 55.133 56.100 0.024 0.000 1.065 80 R CB 0.749 31.045 30.300 -0.007 0.000 1.172 80 R HN 0.187 nan 8.270 nan 0.000 0.510 81 N N 1.038 119.744 118.700 0.010 0.000 2.408 81 N HA 0.335 5.076 4.740 0.002 0.000 0.280 81 N C -0.898 174.565 175.510 -0.079 0.000 1.002 81 N CA -0.321 52.706 53.050 -0.039 0.000 0.907 81 N CB 2.170 40.664 38.487 0.012 0.000 1.161 81 N HN 0.296 nan 8.380 nan 0.000 0.488 82 V N -0.693 119.137 119.914 -0.140 0.000 3.007 82 V HA 0.544 4.665 4.120 0.002 0.000 0.311 82 V C -0.365 175.600 176.094 -0.215 0.000 1.120 82 V CA -1.061 61.151 62.300 -0.147 0.000 0.980 82 V CB 2.552 34.296 31.823 -0.131 0.000 1.033 82 V HN 0.284 nan 8.190 nan 0.000 0.429 83 K N 2.147 122.426 120.400 -0.202 0.000 2.248 83 K HA 0.608 4.929 4.320 0.002 0.000 0.281 83 K C -0.391 176.001 176.600 -0.347 0.000 1.054 83 K CA -0.007 56.133 56.287 -0.245 0.000 0.903 83 K CB 1.545 33.948 32.500 -0.162 0.000 1.077 83 K HN 0.985 nan 8.250 nan 0.000 0.474 84 T N 3.268 117.476 114.554 -0.576 0.000 2.841 84 T HA 0.505 4.856 4.350 0.002 0.000 0.283 84 T C -0.907 173.394 174.700 -0.665 0.000 1.000 84 T CA -0.676 60.995 62.100 -0.715 0.000 0.977 84 T CB 1.261 69.505 68.868 -1.040 0.000 0.979 84 T HN 0.284 nan 8.240 nan 0.000 0.446 85 L N 3.773 124.725 121.223 -0.451 0.000 2.438 85 L HA 0.738 5.079 4.340 0.002 0.000 0.270 85 L C -1.422 175.218 176.870 -0.384 0.000 0.972 85 L CA -0.631 54.029 54.840 -0.300 0.000 0.831 85 L CB 1.887 43.822 42.059 -0.207 0.000 1.273 85 L HN 0.485 nan 8.230 nan 0.000 0.405 86 V N 3.579 123.277 119.914 -0.360 0.000 2.448 86 V HA 0.826 4.947 4.120 0.002 0.000 0.295 86 V C 0.127 176.007 176.094 -0.357 0.000 1.025 86 V CA -0.086 61.893 62.300 -0.535 0.000 0.859 86 V CB 1.576 32.887 31.823 -0.854 0.000 0.988 86 V HN 0.928 nan 8.190 nan 0.000 0.431 87 T N 0.178 114.517 114.554 -0.358 0.000 2.864 87 T HA 0.711 5.062 4.350 0.002 0.000 0.289 87 T C -1.286 173.269 174.700 -0.242 0.000 1.082 87 T CA -0.819 61.151 62.100 -0.218 0.000 1.009 87 T CB 1.731 70.537 68.868 -0.103 0.000 1.234 87 T HN 0.427 nan 8.240 nan 0.000 0.526 88 W N 0.237 121.532 121.300 -0.008 0.000 2.606 88 W HA 0.636 5.296 4.660 0.001 0.000 0.332 88 W C 0.228 176.742 176.519 -0.008 0.000 1.052 88 W CA -0.532 56.821 57.345 0.014 0.000 1.223 88 W CB 1.451 30.942 29.460 0.051 0.000 1.383 88 W HN 0.763 nan 8.180 nan 0.000 0.524 89 E N 2.477 122.838 120.200 0.268 0.000 2.593 89 E HA 0.401 4.752 4.350 0.002 0.000 0.232 89 E C 0.751 177.426 176.600 0.126 0.000 1.026 89 E CA 0.287 56.761 56.400 0.125 0.000 0.772 89 E CB 0.203 29.930 29.700 0.044 0.000 1.310 89 E HN 0.692 nan 8.360 nan 0.000 0.413 90 G N 4.445 113.311 108.800 0.110 0.000 2.574 90 G HA2 -0.458 3.503 3.960 0.002 0.000 0.301 90 G HA3 -0.458 3.503 3.960 0.002 0.000 0.301 90 G C 0.540 175.481 174.900 0.067 0.000 1.166 90 G CA 0.695 45.821 45.100 0.043 0.000 0.971 90 G HN 0.696 nan 8.290 nan 0.000 0.542 91 N N -0.281 118.468 118.700 0.081 0.000 2.214 91 N HA 0.371 5.112 4.740 0.002 0.000 0.214 91 N C 0.215 175.972 175.510 0.413 0.000 1.132 91 N CA 0.864 54.002 53.050 0.146 0.000 0.856 91 N CB 0.682 39.206 38.487 0.062 0.000 1.020 91 N HN 0.552 nan 8.380 nan 0.000 0.509 92 T N 1.213 115.980 114.554 0.354 0.000 2.767 92 T HA 0.246 4.597 4.350 0.002 0.000 0.288 92 T C -0.540 174.374 174.700 0.358 0.000 0.963 92 T CA -0.539 61.762 62.100 0.336 0.000 1.019 92 T CB 1.557 70.453 68.868 0.046 0.000 0.923 92 T HN 0.088 nan 8.240 nan 0.000 0.468 93 L N 5.392 126.751 121.223 0.227 0.000 2.281 93 L HA 0.473 4.814 4.340 0.002 0.000 0.285 93 L C -0.688 176.109 176.870 -0.123 0.000 1.074 93 L CA -0.001 54.730 54.840 -0.181 0.000 0.817 93 L CB 0.548 42.459 42.059 -0.246 0.000 1.168 93 L HN 0.423 nan 8.230 nan 0.000 0.434 94 V N 4.857 124.600 119.914 -0.285 0.000 2.495 94 V HA 0.427 4.548 4.120 0.002 0.000 0.298 94 V C -0.453 175.275 176.094 -0.611 0.000 1.031 94 V CA -0.649 61.458 62.300 -0.321 0.000 0.871 94 V CB 1.620 33.337 31.823 -0.178 0.000 0.988 94 V HN 0.910 nan 8.190 nan 0.000 0.432 95 C N 5.694 124.483 119.300 -0.851 0.000 2.408 95 C HA 0.844 5.305 4.460 0.002 0.000 0.321 95 C C -0.451 174.155 174.990 -0.640 0.000 1.245 95 C CA -0.346 58.051 59.018 -1.035 0.000 1.523 95 C CB 1.012 27.519 27.740 -2.054 0.000 2.178 95 C HN 0.813 nan 8.230 nan 0.000 0.488 96 V N 6.619 126.254 119.914 -0.465 0.000 2.555 96 V HA 0.571 4.692 4.120 0.002 0.000 0.302 96 V C -0.764 175.148 176.094 -0.302 0.000 1.038 96 V CA -0.089 62.028 62.300 -0.305 0.000 0.887 96 V CB 1.971 33.663 31.823 -0.217 0.000 0.991 96 V HN 0.967 nan 8.190 nan 0.000 0.434 97 Q N 5.320 124.990 119.800 -0.216 0.000 2.523 97 Q HA 0.416 4.757 4.340 0.002 0.000 0.251 97 Q C -0.981 174.937 176.000 -0.138 0.000 1.033 97 Q CA -0.395 55.295 55.803 -0.189 0.000 0.746 97 Q CB 1.555 30.224 28.738 -0.114 0.000 1.189 97 Q HN 0.605 nan 8.270 nan 0.000 0.508 98 K N 1.139 121.450 120.400 -0.149 0.000 2.339 98 K HA 0.575 4.896 4.320 0.002 0.000 0.286 98 K C 0.283 176.827 176.600 -0.093 0.000 1.050 98 K CA 0.125 56.346 56.287 -0.110 0.000 0.956 98 K CB 1.029 33.464 32.500 -0.108 0.000 0.990 98 K HN 0.679 nan 8.250 nan 0.000 0.475 99 G N 0.793 109.552 108.800 -0.069 0.000 2.393 99 G HA2 -0.062 3.899 3.960 0.002 0.000 0.264 99 G HA3 -0.062 3.899 3.960 0.002 0.000 0.264 99 G C -0.174 174.701 174.900 -0.042 0.000 1.221 99 G CA -0.557 44.510 45.100 -0.056 0.000 0.912 99 G HN 0.457 nan 8.290 nan 0.000 0.483 100 E N 0.025 120.204 120.200 -0.035 0.000 2.153 100 E HA -0.046 4.305 4.350 0.002 0.000 0.194 100 E C 0.281 176.864 176.600 -0.029 0.000 0.988 100 E CA 0.844 57.227 56.400 -0.029 0.000 0.811 100 E CB 0.016 29.701 29.700 -0.025 0.000 0.746 100 E HN 0.161 nan 8.360 nan 0.000 0.466 101 K N 1.858 122.239 120.400 -0.032 0.000 2.227 101 K HA 0.212 4.533 4.320 0.002 0.000 0.280 101 K C -0.114 176.472 176.600 -0.023 0.000 1.041 101 K CA -0.096 56.174 56.287 -0.028 0.000 0.905 101 K CB 1.139 33.620 32.500 -0.032 0.000 1.068 101 K HN 0.070 nan 8.250 nan 0.000 0.470 102 E N 1.606 121.795 120.200 -0.017 0.000 2.349 102 E HA 0.016 4.367 4.350 0.002 0.000 0.265 102 E C 0.267 176.865 176.600 -0.003 0.000 1.064 102 E CA -0.430 55.961 56.400 -0.015 0.000 0.886 102 E CB 0.427 30.120 29.700 -0.012 0.000 1.036 102 E HN 0.425 nan 8.360 nan 0.000 0.413 103 N N 1.835 120.531 118.700 -0.007 0.000 2.754 103 N HA -0.203 4.538 4.740 0.002 0.000 0.248 103 N C -1.028 174.499 175.510 0.027 0.000 1.093 103 N CA 0.695 53.748 53.050 0.005 0.000 0.699 103 N CB -0.640 37.857 38.487 0.016 0.000 1.016 103 N HN 0.483 nan 8.380 nan 0.000 0.552 104 R N -0.048 120.460 120.500 0.013 0.000 2.312 104 R HA 0.602 4.943 4.340 0.002 0.000 0.311 104 R C 0.625 176.934 176.300 0.015 0.000 1.004 104 R CA 0.372 56.500 56.100 0.046 0.000 0.902 104 R CB 0.678 30.992 30.300 0.024 0.000 1.073 104 R HN 0.326 nan 8.270 nan 0.000 0.457 105 G N 3.338 112.184 108.800 0.077 0.000 2.344 105 G HA2 0.204 4.165 3.960 0.002 0.000 0.282 105 G HA3 0.204 4.165 3.960 0.002 0.000 0.282 105 G C -2.094 172.889 174.900 0.138 0.000 1.281 105 G CA -0.384 44.700 45.100 -0.026 0.000 0.877 105 G HN 0.674 nan 8.290 nan 0.000 0.494 106 W N -1.052 120.230 121.300 -0.030 0.000 2.989 106 W HA 0.786 5.447 4.660 0.002 0.000 0.344 106 W C -1.753 174.763 176.519 -0.005 0.000 1.233 106 W CA -1.136 56.194 57.345 -0.024 0.000 1.187 106 W CB 1.063 30.496 29.460 -0.046 0.000 1.443 106 W HN 0.679 nan 8.180 nan 0.000 0.573 107 K N 1.430 122.138 120.400 0.513 0.000 2.501 107 K HA 0.392 4.713 4.320 0.002 0.000 0.252 107 K C -1.339 175.604 176.600 0.571 0.000 0.934 107 K CA -0.658 55.910 56.287 0.467 0.000 0.797 107 K CB 3.263 36.001 32.500 0.397 0.000 1.270 107 K HN 0.469 nan 8.250 nan 0.000 0.431 108 Q N 2.998 123.140 119.800 0.571 0.000 2.331 108 Q HA 0.570 4.911 4.340 0.002 0.000 0.272 108 Q C -2.027 174.284 176.000 0.520 0.000 1.062 108 Q CA -0.795 55.223 55.803 0.359 0.000 0.806 108 Q CB 1.626 30.480 28.738 0.193 0.000 1.312 108 Q HN 0.663 nan 8.270 nan 0.000 0.431 109 W N 1.391 122.778 121.300 0.145 0.000 3.137 109 W HA 0.725 5.386 4.660 0.002 0.000 0.324 109 W C -2.134 174.487 176.519 0.170 0.000 1.253 109 W CA -1.005 56.447 57.345 0.177 0.000 1.183 109 W CB 0.587 30.140 29.460 0.155 0.000 1.424 109 W HN 0.295 nan 8.180 nan 0.000 0.566 110 V N 1.942 122.073 119.914 0.362 0.000 2.547 110 V HA 0.458 4.579 4.120 0.002 0.000 0.299 110 V C -0.554 175.767 176.094 0.379 0.000 1.040 110 V CA -0.876 61.583 62.300 0.266 0.000 0.913 110 V CB 1.656 33.639 31.823 0.266 0.000 0.992 110 V HN 0.637 nan 8.190 nan 0.000 0.449 111 E N 2.947 123.386 120.200 0.398 0.000 2.502 111 E HA 0.519 4.870 4.350 0.002 0.000 0.261 111 E C 0.421 177.207 176.600 0.311 0.000 0.974 111 E CA 0.222 56.827 56.400 0.342 0.000 0.795 111 E CB 1.596 31.482 29.700 0.309 0.000 1.385 111 E HN 0.997 nan 8.360 nan 0.000 0.400 112 G N 4.050 112.994 108.800 0.240 0.000 2.523 112 G HA2 -0.333 3.628 3.960 0.002 0.000 0.271 112 G HA3 -0.333 3.628 3.960 0.002 0.000 0.271 112 G C 0.186 175.224 174.900 0.230 0.000 1.146 112 G CA 0.370 45.587 45.100 0.195 0.000 0.961 112 G HN 0.659 nan 8.290 nan 0.000 0.549 113 D N 1.224 121.748 120.400 0.206 0.000 2.525 113 D HA 0.326 4.967 4.640 0.002 0.000 0.229 113 D C 0.536 177.052 176.300 0.360 0.000 1.202 113 D CA 0.207 54.336 54.000 0.214 0.000 0.828 113 D CB 0.101 40.942 40.800 0.069 0.000 1.008 113 D HN 0.628 nan 8.370 nan 0.000 0.493 114 K N 0.139 120.770 120.400 0.385 0.000 2.267 114 K HA 0.572 4.893 4.320 0.002 0.000 0.246 114 K C -1.078 175.573 176.600 0.086 0.000 0.954 114 K CA -1.099 55.342 56.287 0.258 0.000 0.824 114 K CB 2.813 35.312 32.500 -0.000 0.000 1.167 114 K HN 0.013 nan 8.250 nan 0.000 0.431 115 L N 2.393 123.444 121.223 -0.286 0.000 2.341 115 L HA 0.468 4.809 4.340 0.002 0.000 0.278 115 L C -1.687 174.807 176.870 -0.627 0.000 1.005 115 L CA -0.577 53.904 54.840 -0.599 0.000 0.818 115 L CB 0.739 42.093 42.059 -1.175 0.000 1.259 115 L HN 0.490 nan 8.230 nan 0.000 0.418 116 Y N 5.225 125.156 120.300 -0.615 0.000 2.393 116 Y HA 0.687 5.238 4.550 0.002 0.000 0.341 116 Y C -0.623 174.818 175.900 -0.765 0.000 0.988 116 Y CA -0.823 56.807 58.100 -0.783 0.000 1.078 116 Y CB 1.984 39.602 38.460 -1.403 0.000 1.203 116 Y HN 0.444 nan 8.280 nan 0.000 0.453 117 L N 2.982 124.002 121.223 -0.337 0.000 2.431 117 L HA 0.602 4.943 4.340 0.002 0.000 0.266 117 L C -1.171 175.650 176.870 -0.082 0.000 0.978 117 L CA -0.863 53.866 54.840 -0.184 0.000 0.822 117 L CB 2.262 44.224 42.059 -0.163 0.000 1.310 117 L HN 0.763 nan 8.230 nan 0.000 0.409 118 E N 4.932 125.167 120.200 0.059 0.000 2.244 118 E HA 0.541 4.892 4.350 0.002 0.000 0.260 118 E C -1.919 174.737 176.600 0.094 0.000 0.884 118 E CA -0.565 55.893 56.400 0.097 0.000 0.777 118 E CB 1.266 31.104 29.700 0.231 0.000 1.197 118 E HN 0.722 nan 8.360 nan 0.000 0.416 119 L N 3.547 124.740 121.223 -0.050 0.000 2.317 119 L HA 0.566 4.907 4.340 0.002 0.000 0.281 119 L C 0.092 176.920 176.870 -0.071 0.000 1.024 119 L CA -0.628 54.121 54.840 -0.150 0.000 0.810 119 L CB 1.878 43.517 42.059 -0.701 0.000 1.240 119 L HN 0.616 nan 8.230 nan 0.000 0.427 120 T N -1.122 113.509 114.554 0.128 0.000 2.906 120 T HA 0.671 5.022 4.350 0.002 0.000 0.295 120 T C -0.930 173.960 174.700 0.318 0.000 1.061 120 T CA -0.838 61.384 62.100 0.204 0.000 1.000 120 T CB 1.942 70.886 68.868 0.127 0.000 1.103 120 T HN 0.714 nan 8.240 nan 0.000 0.486 121 C N 1.920 121.373 119.300 0.256 0.000 2.924 121 C HA 0.703 5.164 4.460 0.002 0.000 0.400 121 C C 1.272 176.310 174.990 0.081 0.000 1.032 121 C CA 1.031 60.137 59.018 0.146 0.000 1.236 121 C CB 0.041 27.824 27.740 0.071 0.000 1.660 121 C HN 1.939 nan 8.230 nan 0.000 0.510 122 G N 6.286 115.113 108.800 0.045 0.000 2.596 122 G HA2 -0.290 3.671 3.960 0.002 0.000 0.304 122 G HA3 -0.290 3.671 3.960 0.002 0.000 0.304 122 G C 0.545 175.469 174.900 0.040 0.000 1.189 122 G CA 1.145 46.262 45.100 0.028 0.000 0.986 122 G HN 1.369 nan 8.290 nan 0.000 0.548 123 D N 0.971 121.394 120.400 0.038 0.000 2.349 123 D HA 0.166 4.807 4.640 0.002 0.000 0.214 123 D C 0.593 176.929 176.300 0.060 0.000 1.063 123 D CA 0.452 54.477 54.000 0.042 0.000 0.847 123 D CB 0.134 40.952 40.800 0.029 0.000 0.933 123 D HN 0.428 nan 8.370 nan 0.000 0.513 124 Q N 0.516 120.366 119.800 0.084 0.000 2.235 124 Q HA 0.532 4.873 4.340 0.002 0.000 0.256 124 Q C -0.502 175.587 176.000 0.148 0.000 0.951 124 Q CA -0.856 55.016 55.803 0.114 0.000 0.890 124 Q CB 2.902 31.717 28.738 0.130 0.000 1.279 124 Q HN -0.039 nan 8.270 nan 0.000 0.444 125 V N 1.046 121.036 119.914 0.126 0.000 2.525 125 V HA 0.317 4.438 4.120 0.002 0.000 0.299 125 V C -0.582 175.567 176.094 0.091 0.000 1.034 125 V CA -0.989 61.373 62.300 0.104 0.000 0.863 125 V CB 1.973 33.847 31.823 0.085 0.000 0.999 125 V HN 0.928 nan 8.190 nan 0.000 0.423 126 C N 6.975 126.301 119.300 0.044 0.000 2.303 126 C HA 0.747 5.208 4.460 0.002 0.000 0.326 126 C C 0.120 175.103 174.990 -0.012 0.000 1.285 126 C CA -0.530 58.507 59.018 0.033 0.000 1.675 126 C CB 0.359 28.115 27.740 0.025 0.000 2.289 126 C HN 0.986 nan 8.230 nan 0.000 0.512 127 R N 4.297 124.797 120.500 -0.000 0.000 2.514 127 R HA 0.607 4.948 4.340 0.002 0.000 0.301 127 R C -0.802 175.449 176.300 -0.083 0.000 0.962 127 R CA -0.365 55.727 56.100 -0.014 0.000 0.882 127 R CB 1.707 32.026 30.300 0.031 0.000 1.143 127 R HN 0.761 nan 8.270 nan 0.000 0.452 128 Q N 1.192 120.915 119.800 -0.129 0.000 2.421 128 Q HA 0.575 4.916 4.340 0.002 0.000 0.280 128 Q C -1.356 174.467 176.000 -0.296 0.000 1.085 128 Q CA -1.059 54.598 55.803 -0.243 0.000 0.807 128 Q CB 3.357 31.962 28.738 -0.221 0.000 1.405 128 Q HN 0.244 nan 8.270 nan 0.000 0.419 129 V N 1.988 121.619 119.914 -0.471 0.000 2.686 129 V HA 0.566 4.687 4.120 0.002 0.000 0.306 129 V C -1.293 174.457 176.094 -0.573 0.000 1.065 129 V CA -0.654 61.336 62.300 -0.516 0.000 0.894 129 V CB 1.237 32.785 31.823 -0.459 0.000 1.004 129 V HN 0.592 nan 8.190 nan 0.000 0.424 130 F N 2.541 122.296 119.950 -0.325 0.000 2.556 130 F HA 0.815 5.344 4.527 0.002 0.000 0.327 130 F C 0.048 175.857 175.800 0.014 0.000 1.059 130 F CA -0.929 57.002 58.000 -0.116 0.000 0.953 130 F CB 2.080 41.041 39.000 -0.065 0.000 1.227 130 F HN 0.329 nan 8.300 nan 0.000 0.478 131 K N 1.479 122.051 120.400 0.287 0.000 2.324 131 K HA 0.328 4.649 4.320 0.002 0.000 0.253 131 K C -1.018 175.696 176.600 0.191 0.000 0.932 131 K CA -0.734 55.681 56.287 0.212 0.000 0.799 131 K CB 1.568 34.108 32.500 0.068 0.000 1.154 131 K HN 0.501 nan 8.250 nan 0.000 0.425 132 K N 3.657 124.053 120.400 -0.005 0.000 2.379 132 K HA 0.060 4.381 4.320 0.002 0.000 0.284 132 K C -0.336 176.114 176.600 -0.250 0.000 1.044 132 K CA -0.069 55.953 56.287 -0.442 0.000 0.974 132 K CB 0.618 32.684 32.500 -0.722 0.000 0.962 132 K HN 0.593 nan 8.250 nan 0.000 0.474 133 K N 0.000 120.248 120.400 -0.254 0.000 2.780 133 K HA 0.000 4.321 4.320 0.002 0.000 0.191 133 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 133 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543