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 3bw6_1_A DATA FIRST_RESID -1 DATA SEQUENCE MAMRIYYIGV FRSGGEKALE LSEVKDLSQF GFFERSSVGQ FMTFFAETVA DATA SEQUENCE SRTGAGQRQS IEEGNYIGHV YARSEGICGV LITDKEYPVR PAYTLLNKIL DATA SEQUENCE DEYLVAHPKE EWADVTETND ALKMKQLDTY ISKYQDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 -1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 -1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 0 A N 3.366 126.193 122.820 0.011 0.000 2.785 0 A HA 0.434 4.723 4.320 -0.051 0.000 0.294 0 A C 0.102 177.711 177.584 0.042 0.000 1.597 0 A CA 0.131 52.178 52.037 0.016 0.000 1.283 0 A CB -0.807 18.203 19.000 0.017 0.000 1.088 0 A HN 0.385 nan 8.150 nan 0.000 0.568 1 M N 2.801 122.418 119.600 0.028 0.000 2.383 1 M HA 0.262 4.711 4.480 -0.051 0.000 0.337 1 M C 0.364 176.771 176.300 0.178 0.000 1.422 1 M CA 0.233 55.586 55.300 0.088 0.000 1.333 1 M CB -0.398 32.147 32.600 -0.092 0.000 1.488 1 M HN 0.580 nan 8.290 nan 0.000 0.454 2 R N 2.207 122.778 120.500 0.118 0.000 2.674 2 R HA 0.743 5.052 4.340 -0.051 0.000 0.266 2 R C -0.727 175.454 176.300 -0.200 0.000 1.016 2 R CA -0.395 55.644 56.100 -0.101 0.000 1.062 2 R CB 1.227 31.276 30.300 -0.417 0.000 1.142 2 R HN 0.621 nan 8.270 nan 0.000 0.517 3 I N 2.736 123.141 120.570 -0.274 0.000 2.418 3 I HA 0.209 4.348 4.170 -0.051 0.000 0.287 3 I C -0.413 175.578 176.117 -0.210 0.000 1.008 3 I CA -0.342 60.843 61.300 -0.192 0.000 1.104 3 I CB 1.526 39.490 38.000 -0.061 0.000 1.264 3 I HN 0.738 nan 8.210 nan 0.000 0.438 4 Y N 5.233 125.657 120.300 0.208 0.000 2.481 4 Y HA 0.203 4.722 4.550 -0.052 0.000 0.258 4 Y C 0.094 176.155 175.900 0.268 0.000 1.103 4 Y CA -0.296 57.953 58.100 0.248 0.000 1.287 4 Y CB 0.430 39.055 38.460 0.275 0.000 1.108 4 Y HN 0.512 nan 8.280 nan 0.000 0.529 5 Y N -0.208 120.209 120.300 0.196 0.000 2.565 5 Y HA 0.597 5.116 4.550 -0.052 0.000 0.330 5 Y C -2.043 173.904 175.900 0.078 0.000 1.150 5 Y CA -1.968 56.206 58.100 0.123 0.000 1.055 5 Y CB 1.292 39.824 38.460 0.119 0.000 1.337 5 Y HN -0.207 nan 8.280 nan 0.000 0.457 6 I N 4.518 124.697 120.570 -0.651 0.000 2.607 6 I HA 0.741 4.881 4.170 -0.051 0.000 0.290 6 I C -0.449 175.146 176.117 -0.869 0.000 1.129 6 I CA -0.826 60.195 61.300 -0.465 0.000 1.042 6 I CB 2.299 40.179 38.000 -0.200 0.000 1.242 6 I HN 0.823 nan 8.210 nan 0.000 0.421 7 G N 4.414 112.957 108.800 -0.428 0.000 2.718 7 G HA2 0.668 4.597 3.960 -0.051 0.000 0.295 7 G HA3 0.668 4.597 3.960 -0.051 0.000 0.295 7 G C -1.802 173.010 174.900 -0.147 0.000 1.421 7 G CA -0.480 44.426 45.100 -0.323 0.000 0.902 7 G HN 0.275 nan 8.290 nan 0.000 0.501 8 V N 1.158 120.831 119.914 -0.401 0.000 2.409 8 V HA 0.651 4.741 4.120 -0.051 0.000 0.291 8 V C -0.919 174.827 176.094 -0.580 0.000 1.020 8 V CA -0.557 61.466 62.300 -0.461 0.000 0.848 8 V CB 0.848 32.168 31.823 -0.839 0.000 0.990 8 V HN 0.561 nan 8.190 nan 0.000 0.430 9 F N 2.672 122.400 119.950 -0.370 0.000 2.575 9 F HA 0.663 5.158 4.527 -0.052 0.000 0.330 9 F C 0.378 175.975 175.800 -0.339 0.000 1.056 9 F CA -0.961 56.865 58.000 -0.290 0.000 0.964 9 F CB 1.584 40.465 39.000 -0.197 0.000 1.258 9 F HN 0.308 nan 8.300 nan 0.000 0.484 10 R N 0.917 121.396 120.500 -0.036 0.000 2.295 10 R HA 0.446 4.756 4.340 -0.051 0.000 0.324 10 R C -1.090 175.228 176.300 0.030 0.000 0.968 10 R CA -0.351 55.712 56.100 -0.062 0.000 0.837 10 R CB 0.981 31.319 30.300 0.062 0.000 1.133 10 R HN 0.721 nan 8.270 nan 0.000 0.450 11 S N 2.423 118.125 115.700 0.003 0.000 2.481 11 S HA 0.238 4.678 4.470 -0.051 0.000 0.282 11 S C 0.277 174.901 174.600 0.041 0.000 1.243 11 S CA -0.140 58.060 58.200 0.001 0.000 1.078 11 S CB 1.274 64.462 63.200 -0.020 0.000 0.916 11 S HN 0.789 nan 8.310 nan 0.000 0.495 12 G N 1.934 110.752 108.800 0.029 0.000 3.107 12 G HA2 0.638 4.567 3.960 -0.051 0.000 0.232 12 G HA3 0.638 4.567 3.960 -0.051 0.000 0.232 12 G C 0.733 175.643 174.900 0.017 0.000 1.339 12 G CA -0.265 44.859 45.100 0.040 0.000 1.033 12 G HN 0.671 nan 8.290 nan 0.000 0.567 13 G N -1.116 107.694 108.800 0.018 0.000 2.615 13 G HA2 0.034 3.964 3.960 -0.051 0.000 0.213 13 G HA3 0.034 3.964 3.960 -0.051 0.000 0.213 13 G C 1.245 176.145 174.900 0.000 0.000 1.215 13 G CA 1.168 46.272 45.100 0.008 0.000 0.843 13 G HN 0.599 nan 8.290 nan 0.000 0.571 14 E N 0.571 120.774 120.200 0.006 0.000 2.035 14 E HA -0.125 4.194 4.350 -0.051 0.000 0.204 14 E C 0.522 177.117 176.600 -0.008 0.000 1.025 14 E CA 1.453 57.855 56.400 0.003 0.000 0.835 14 E CB -0.076 29.631 29.700 0.010 0.000 0.764 14 E HN 0.519 nan 8.360 nan 0.000 0.457 15 K N -1.983 118.414 120.400 -0.005 0.000 2.587 15 K HA 0.561 4.850 4.320 -0.051 0.000 0.276 15 K C -1.322 175.276 176.600 -0.003 0.000 0.956 15 K CA -0.428 55.845 56.287 -0.024 0.000 0.857 15 K CB 1.271 33.755 32.500 -0.027 0.000 1.431 15 K HN 0.063 nan 8.250 nan 0.000 0.420 16 A N 1.554 124.358 122.820 -0.027 0.000 2.520 16 A HA 0.283 4.573 4.320 -0.051 0.000 0.235 16 A C -0.470 177.215 177.584 0.168 0.000 1.065 16 A CA -0.283 51.780 52.037 0.044 0.000 0.764 16 A CB 0.008 18.974 19.000 -0.057 0.000 1.002 16 A HN 0.587 nan 8.150 nan 0.000 0.502 17 L N 1.548 122.876 121.223 0.175 0.000 2.280 17 L HA 0.360 4.670 4.340 -0.051 0.000 0.287 17 L C 0.371 177.247 176.870 0.009 0.000 1.023 17 L CA -0.208 54.698 54.840 0.110 0.000 0.819 17 L CB 1.224 43.315 42.059 0.054 0.000 1.212 17 L HN 0.798 nan 8.230 nan 0.000 0.420 18 E N 4.487 124.591 120.200 -0.161 0.000 2.265 18 E HA 0.066 4.385 4.350 -0.051 0.000 0.272 18 E C 0.115 176.434 176.600 -0.468 0.000 1.067 18 E CA 0.017 55.936 56.400 -0.802 0.000 0.900 18 E CB 0.599 29.868 29.700 -0.718 0.000 1.017 18 E HN 0.847 nan 8.360 nan 0.000 0.431 19 L N 3.001 123.919 121.223 -0.509 0.000 2.298 19 L HA 0.167 4.476 4.340 -0.051 0.000 0.209 19 L C 1.009 177.702 176.870 -0.296 0.000 1.084 19 L CA 0.092 54.735 54.840 -0.328 0.000 0.816 19 L CB 0.318 42.167 42.059 -0.350 0.000 0.967 19 L HN 0.323 nan 8.230 nan 0.000 0.460 20 S N -0.346 115.119 115.700 -0.392 0.000 2.543 20 S HA 0.450 4.890 4.470 -0.051 0.000 0.271 20 S C -1.555 172.846 174.600 -0.331 0.000 1.148 20 S CA -0.652 57.380 58.200 -0.280 0.000 0.914 20 S CB 1.606 64.687 63.200 -0.199 0.000 1.096 20 S HN 0.218 nan 8.310 nan 0.000 0.471 21 E N 2.374 122.421 120.200 -0.255 0.000 2.433 21 E HA 0.717 5.037 4.350 -0.051 0.000 0.278 21 E C -1.716 174.744 176.600 -0.234 0.000 0.976 21 E CA -0.739 55.471 56.400 -0.317 0.000 0.793 21 E CB 1.674 31.252 29.700 -0.203 0.000 1.311 21 E HN 0.992 nan 8.360 nan 0.000 0.460 22 V N -1.334 118.391 119.914 -0.314 0.000 3.077 22 V HA 0.763 4.853 4.120 -0.051 0.000 0.299 22 V C -1.140 174.885 176.094 -0.115 0.000 1.276 22 V CA -0.931 61.278 62.300 -0.151 0.000 0.993 22 V CB 1.669 33.426 31.823 -0.111 0.000 1.076 22 V HN 0.772 nan 8.190 nan 0.000 0.434 23 K N 1.241 121.665 120.400 0.040 0.000 2.466 23 K HA 0.762 5.051 4.320 -0.051 0.000 0.260 23 K C -1.758 174.934 176.600 0.154 0.000 1.011 23 K CA -0.755 55.626 56.287 0.157 0.000 0.871 23 K CB 2.384 35.021 32.500 0.230 0.000 1.404 23 K HN 0.839 nan 8.250 nan 0.000 0.450 24 D N 1.743 122.280 120.400 0.228 0.000 2.363 24 D HA 0.226 4.835 4.640 -0.051 0.000 0.258 24 D C -0.531 175.989 176.300 0.367 0.000 1.259 24 D CA -0.346 53.784 54.000 0.218 0.000 0.921 24 D CB 0.426 41.312 40.800 0.143 0.000 1.201 24 D HN 0.479 nan 8.370 nan 0.000 0.524 25 L N 1.974 123.402 121.223 0.343 0.000 2.685 25 L HA 0.134 4.443 4.340 -0.051 0.000 0.233 25 L C 1.813 178.943 176.870 0.433 0.000 1.173 25 L CA -0.031 55.118 54.840 0.515 0.000 0.961 25 L CB -0.034 42.193 42.059 0.280 0.000 1.217 25 L HN 0.273 nan 8.230 nan 0.000 0.478 26 S N -1.463 114.396 115.700 0.266 0.000 2.603 26 S HA -0.144 4.295 4.470 -0.051 0.000 0.229 26 S C 1.652 176.309 174.600 0.095 0.000 0.972 26 S CA 0.439 58.743 58.200 0.172 0.000 0.935 26 S CB 0.041 63.316 63.200 0.125 0.000 0.769 26 S HN 0.377 nan 8.310 nan 0.000 0.536 27 Q N -0.101 119.717 119.800 0.030 0.000 2.408 27 Q HA 0.425 4.734 4.340 -0.051 0.000 0.205 27 Q C -0.552 175.150 176.000 -0.497 0.000 0.919 27 Q CA 0.259 55.917 55.803 -0.241 0.000 0.932 27 Q CB 0.092 28.658 28.738 -0.286 0.000 1.058 27 Q HN 0.646 nan 8.270 nan 0.000 0.517 28 F N -1.598 118.356 119.950 0.006 0.000 2.572 28 F HA 0.670 5.161 4.527 -0.060 0.000 0.342 28 F C 1.102 176.694 175.800 -0.347 0.000 1.064 28 F CA -1.191 56.729 58.000 -0.134 0.000 1.008 28 F CB 0.343 39.267 39.000 -0.127 0.000 1.303 28 F HN -0.169 nan 8.300 nan 0.000 0.492 29 G N -0.263 108.228 108.800 -0.514 0.000 2.467 29 G HA2 0.262 4.191 3.960 -0.051 0.000 0.257 29 G HA3 0.262 4.191 3.960 -0.051 0.000 0.257 29 G C 0.286 174.463 174.900 -1.204 0.000 1.227 29 G CA -0.502 43.727 45.100 -1.452 0.000 0.835 29 G HN 0.623 nan 8.290 nan 0.000 0.556 30 F N 1.085 120.719 119.950 -0.526 0.000 2.202 30 F HA -0.115 4.354 4.527 -0.097 0.000 0.301 30 F C 2.162 177.869 175.800 -0.155 0.000 1.082 30 F CA 1.076 58.963 58.000 -0.189 0.000 1.313 30 F CB -0.783 38.221 39.000 0.005 0.000 1.024 30 F HN 0.529 nan 8.300 nan 0.000 0.495 31 F N 1.971 121.984 119.950 0.105 0.000 2.186 31 F HA -0.076 4.488 4.527 0.061 0.000 0.299 31 F C 1.949 177.773 175.800 0.041 0.000 1.090 31 F CA 1.037 59.080 58.000 0.071 0.000 1.307 31 F CB -1.402 37.611 39.000 0.023 0.000 1.019 31 F HN 0.142 nan 8.300 nan 0.000 0.489 32 E N 0.394 120.487 120.200 -0.178 0.000 2.481 32 E HA 0.140 4.459 4.350 -0.051 0.000 0.198 32 E C 1.465 177.991 176.600 -0.125 0.000 1.027 32 E CA -0.261 56.100 56.400 -0.064 0.000 0.900 32 E CB -0.334 29.347 29.700 -0.030 0.000 0.993 32 E HN 0.370 nan 8.360 nan 0.000 0.482 33 R N 0.937 121.362 120.500 -0.125 0.000 2.395 33 R HA 0.010 4.319 4.340 -0.051 0.000 0.203 33 R C 1.810 178.083 176.300 -0.045 0.000 1.076 33 R CA 0.855 56.907 56.100 -0.079 0.000 1.059 33 R CB -0.041 30.265 30.300 0.010 0.000 0.860 33 R HN 0.131 nan 8.270 nan 0.000 0.476 34 S N -1.022 114.660 115.700 -0.030 0.000 2.510 34 S HA -0.008 4.431 4.470 -0.051 0.000 0.230 34 S C 1.876 176.466 174.600 -0.018 0.000 1.066 34 S CA 0.648 58.845 58.200 -0.004 0.000 0.941 34 S CB 0.145 63.358 63.200 0.021 0.000 0.829 34 S HN 0.237 nan 8.310 nan 0.000 0.530 35 S N 0.546 116.229 115.700 -0.030 0.000 2.387 35 S HA 0.001 4.440 4.470 -0.051 0.000 0.226 35 S C 1.800 176.367 174.600 -0.055 0.000 1.026 35 S CA 1.284 59.469 58.200 -0.026 0.000 0.972 35 S CB -0.432 62.756 63.200 -0.020 0.000 0.814 35 S HN 0.381 nan 8.310 nan 0.000 0.477 36 V N 1.615 121.430 119.914 -0.166 0.000 2.343 36 V HA -0.078 4.012 4.120 -0.051 0.000 0.247 36 V C 2.705 178.690 176.094 -0.182 0.000 1.051 36 V CA 1.870 63.978 62.300 -0.319 0.000 1.036 36 V CB -1.519 29.863 31.823 -0.735 0.000 0.654 36 V HN 0.603 nan 8.190 nan 0.000 0.451 37 G N -1.209 107.522 108.800 -0.115 0.000 2.421 37 G HA2 -0.338 3.592 3.960 -0.051 0.000 0.216 37 G HA3 -0.338 3.592 3.960 -0.051 0.000 0.216 37 G C 1.530 176.442 174.900 0.020 0.000 1.171 37 G CA 0.970 46.054 45.100 -0.026 0.000 0.775 37 G HN 0.514 nan 8.290 nan 0.000 0.543 38 Q N -0.721 119.096 119.800 0.028 0.000 2.112 38 Q HA -0.189 4.120 4.340 -0.051 0.000 0.206 38 Q C 2.203 178.253 176.000 0.083 0.000 0.987 38 Q CA 1.597 57.428 55.803 0.048 0.000 0.858 38 Q CB -0.300 28.457 28.738 0.031 0.000 0.905 38 Q HN 0.498 nan 8.270 nan 0.000 0.420 39 F N 0.279 120.202 119.950 -0.046 0.000 2.102 39 F HA -0.245 4.253 4.527 -0.049 0.000 0.298 39 F C 2.052 177.855 175.800 0.006 0.000 1.105 39 F CA 1.551 59.543 58.000 -0.013 0.000 1.239 39 F CB -0.152 38.785 39.000 -0.106 0.000 0.991 39 F HN 0.128 nan 8.300 nan 0.000 0.474 40 M N 0.500 120.146 119.600 0.076 0.000 2.065 40 M HA -0.215 4.234 4.480 -0.051 0.000 0.259 40 M C 2.248 178.356 176.300 -0.321 0.000 1.071 40 M CA 2.508 57.745 55.300 -0.105 0.000 1.109 40 M CB -1.096 31.457 32.600 -0.077 0.000 1.313 40 M HN 0.131 nan 8.290 nan 0.000 0.408 41 T N -0.187 114.258 114.554 -0.181 0.000 2.665 41 T HA -0.202 4.117 4.350 -0.051 0.000 0.268 41 T C 1.574 176.218 174.700 -0.092 0.000 1.035 41 T CA 1.839 63.870 62.100 -0.116 0.000 1.151 41 T CB -0.629 68.255 68.868 0.027 0.000 0.862 41 T HN 0.365 nan 8.240 nan 0.000 0.438 42 F N 0.803 120.642 119.950 -0.186 0.000 2.146 42 F HA 0.054 4.551 4.527 -0.051 0.000 0.298 42 F C 1.924 177.584 175.800 -0.234 0.000 1.096 42 F CA 0.735 58.624 58.000 -0.186 0.000 1.275 42 F CB -0.569 38.317 39.000 -0.189 0.000 1.008 42 F HN 0.215 nan 8.300 nan 0.000 0.480 43 F N 0.403 119.986 119.950 -0.612 0.000 2.102 43 F HA -0.164 4.332 4.527 -0.051 0.000 0.298 43 F C 2.369 177.838 175.800 -0.553 0.000 1.105 43 F CA 1.351 58.939 58.000 -0.686 0.000 1.239 43 F CB -0.499 38.024 39.000 -0.794 0.000 0.991 43 F HN 0.026 nan 8.300 nan 0.000 0.474 44 A N 0.209 122.636 122.820 -0.655 0.000 1.865 44 A HA -0.286 4.003 4.320 -0.051 0.000 0.217 44 A C 2.231 179.372 177.584 -0.738 0.000 1.191 44 A CA 1.965 53.597 52.037 -0.675 0.000 0.623 44 A CB -1.124 17.558 19.000 -0.530 0.000 0.826 44 A HN 0.552 nan 8.150 nan 0.000 0.444 45 E N -0.498 119.383 120.200 -0.532 0.000 2.077 45 E HA -0.164 4.155 4.350 -0.051 0.000 0.193 45 E C 2.068 178.305 176.600 -0.604 0.000 0.989 45 E CA 1.823 57.892 56.400 -0.552 0.000 0.800 45 E CB -0.383 29.199 29.700 -0.198 0.000 0.746 45 E HN 0.533 nan 8.360 nan 0.000 0.452 46 T N 1.157 115.316 114.554 -0.659 0.000 2.720 46 T HA -0.143 4.176 4.350 -0.051 0.000 0.268 46 T C 1.952 176.389 174.700 -0.438 0.000 1.037 46 T CA 1.986 63.749 62.100 -0.561 0.000 1.144 46 T CB -0.289 68.201 68.868 -0.630 0.000 0.864 46 T HN 0.287 nan 8.240 nan 0.000 0.444 47 V N -0.055 119.544 119.914 -0.526 0.000 3.041 47 V HA 0.286 4.376 4.120 -0.051 0.000 0.260 47 V C 2.476 178.310 176.094 -0.433 0.000 1.105 47 V CA 1.001 63.036 62.300 -0.442 0.000 1.125 47 V CB -1.235 30.258 31.823 -0.550 0.000 0.730 47 V HN 0.398 nan 8.190 nan 0.000 0.479 48 A N 0.719 123.180 122.820 -0.598 0.000 1.930 48 A HA -0.018 4.272 4.320 -0.051 0.000 0.215 48 A C 2.388 179.744 177.584 -0.380 0.000 1.176 48 A CA 1.791 53.467 52.037 -0.601 0.000 0.632 48 A CB -0.650 17.644 19.000 -1.178 0.000 0.819 48 A HN 0.545 nan 8.150 nan 0.000 0.445 49 S N -0.846 114.648 115.700 -0.344 0.000 2.428 49 S HA -0.062 4.377 4.470 -0.051 0.000 0.230 49 S C 1.998 176.502 174.600 -0.159 0.000 1.014 49 S CA 0.942 59.015 58.200 -0.213 0.000 0.957 49 S CB -0.222 62.864 63.200 -0.190 0.000 0.784 49 S HN 0.634 nan 8.310 nan 0.000 0.499 50 R N 1.330 121.724 120.500 -0.176 0.000 2.148 50 R HA 0.006 4.316 4.340 -0.051 0.000 0.223 50 R C -0.143 176.097 176.300 -0.100 0.000 1.088 50 R CA 0.851 56.878 56.100 -0.123 0.000 0.985 50 R CB -0.165 30.062 30.300 -0.123 0.000 0.880 50 R HN 0.210 nan 8.270 nan 0.000 0.451 51 T N 0.889 115.369 114.554 -0.123 0.000 2.761 51 T HA 0.312 4.631 4.350 -0.051 0.000 0.296 51 T C 0.167 174.829 174.700 -0.062 0.000 0.934 51 T CA -0.202 61.846 62.100 -0.087 0.000 1.091 51 T CB 1.498 70.307 68.868 -0.098 0.000 0.896 51 T HN 0.345 nan 8.240 nan 0.000 0.515 52 G N 1.715 110.494 108.800 -0.034 0.000 2.599 52 G HA2 0.528 4.458 3.960 -0.051 0.000 0.264 52 G HA3 0.528 4.458 3.960 -0.051 0.000 0.264 52 G C 0.026 174.925 174.900 -0.002 0.000 1.200 52 G CA -0.862 44.227 45.100 -0.019 0.000 0.896 52 G HN 0.976 nan 8.290 nan 0.000 0.536 53 A N -0.896 121.926 122.820 0.003 0.000 2.488 53 A HA 0.531 4.820 4.320 -0.051 0.000 0.249 53 A C 1.549 179.162 177.584 0.048 0.000 1.083 53 A CA 1.031 53.077 52.037 0.014 0.000 0.768 53 A CB -0.337 18.671 19.000 0.013 0.000 1.017 53 A HN 2.545 nan 8.150 nan 0.000 0.496 54 G N 0.831 109.691 108.800 0.099 0.000 2.179 54 G HA2 -0.253 3.676 3.960 -0.051 0.000 0.260 54 G HA3 -0.253 3.676 3.960 -0.051 0.000 0.260 54 G C 0.291 175.288 174.900 0.163 0.000 0.977 54 G CA 0.636 45.841 45.100 0.176 0.000 0.641 54 G HN 1.205 nan 8.290 nan 0.000 0.533 55 Q N 0.053 119.935 119.800 0.136 0.000 2.241 55 Q HA 0.650 4.959 4.340 -0.051 0.000 0.254 55 Q C -0.088 175.952 176.000 0.067 0.000 0.917 55 Q CA -0.885 54.950 55.803 0.054 0.000 0.919 55 Q CB 0.746 29.495 28.738 0.018 0.000 1.237 55 Q HN 0.315 nan 8.270 nan 0.000 0.434 56 R N 2.927 123.365 120.500 -0.102 0.000 2.534 56 R HA 0.304 4.613 4.340 -0.051 0.000 0.301 56 R C -1.406 174.807 176.300 -0.144 0.000 0.961 56 R CA -0.194 55.773 56.100 -0.222 0.000 0.871 56 R CB 1.693 31.643 30.300 -0.583 0.000 1.170 56 R HN 0.928 nan 8.270 nan 0.000 0.446 57 Q N 0.942 120.694 119.800 -0.079 0.000 2.534 57 Q HA 0.456 4.765 4.340 -0.051 0.000 0.290 57 Q C -1.641 174.414 176.000 0.093 0.000 0.991 57 Q CA -0.964 54.847 55.803 0.013 0.000 0.783 57 Q CB 2.091 30.830 28.738 0.002 0.000 1.470 57 Q HN 0.355 nan 8.270 nan 0.000 0.406 58 S N 1.349 117.139 115.700 0.150 0.000 2.733 58 S HA 0.482 4.921 4.470 -0.051 0.000 0.307 58 S C -0.860 173.788 174.600 0.080 0.000 1.127 58 S CA -0.477 57.818 58.200 0.158 0.000 1.097 58 S CB 0.343 63.743 63.200 0.333 0.000 1.003 58 S HN 0.456 nan 8.310 nan 0.000 0.477 59 I N 2.807 123.407 120.570 0.050 0.000 2.365 59 I HA 0.230 4.370 4.170 -0.051 0.000 0.291 59 I C 0.511 176.744 176.117 0.193 0.000 1.004 59 I CA -0.083 61.286 61.300 0.116 0.000 1.311 59 I CB 0.868 38.947 38.000 0.132 0.000 1.401 59 I HN 0.499 nan 8.210 nan 0.000 0.491 60 E N 5.051 125.337 120.200 0.144 0.000 2.200 60 E HA 0.322 4.641 4.350 -0.051 0.000 0.283 60 E C -0.564 176.092 176.600 0.093 0.000 1.015 60 E CA -0.391 56.082 56.400 0.122 0.000 0.819 60 E CB 1.185 30.931 29.700 0.076 0.000 1.081 60 E HN 0.270 nan 8.360 nan 0.000 0.397 61 E N 2.606 122.834 120.200 0.048 0.000 2.460 61 E HA 0.320 4.639 4.350 -0.051 0.000 0.249 61 E C 0.181 176.747 176.600 -0.056 0.000 0.962 61 E CA 0.148 56.508 56.400 -0.068 0.000 0.787 61 E CB 0.541 29.982 29.700 -0.432 0.000 1.341 61 E HN 0.656 nan 8.360 nan 0.000 0.407 62 G N 5.103 113.861 108.800 -0.071 0.000 2.574 62 G HA2 -0.376 3.553 3.960 -0.051 0.000 0.301 62 G HA3 -0.376 3.553 3.960 -0.051 0.000 0.301 62 G C 0.725 175.508 174.900 -0.195 0.000 1.166 62 G CA 0.314 45.324 45.100 -0.149 0.000 0.971 62 G HN 0.539 nan 8.290 nan 0.000 0.542 63 N N 0.579 119.033 118.700 -0.410 0.000 2.236 63 N HA 0.222 4.932 4.740 -0.051 0.000 0.196 63 N C -0.094 175.225 175.510 -0.320 0.000 1.114 63 N CA 0.489 53.306 53.050 -0.390 0.000 0.859 63 N CB 0.407 38.606 38.487 -0.480 0.000 0.982 63 N HN 0.471 nan 8.380 nan 0.000 0.493 64 Y N 0.358 120.665 120.300 0.011 0.000 2.519 64 Y HA 0.573 5.090 4.550 -0.055 0.000 0.324 64 Y C 0.549 176.533 175.900 0.141 0.000 1.214 64 Y CA -0.730 57.437 58.100 0.112 0.000 1.260 64 Y CB 1.438 39.972 38.460 0.124 0.000 1.311 64 Y HN -0.272 nan 8.280 nan 0.000 0.505 65 I N 0.626 121.417 120.570 0.367 0.000 2.569 65 I HA 0.443 4.582 4.170 -0.051 0.000 0.290 65 I C -0.207 175.933 176.117 0.040 0.000 1.088 65 I CA -0.858 60.530 61.300 0.146 0.000 1.047 65 I CB 2.304 40.265 38.000 -0.064 0.000 1.237 65 I HN 0.808 nan 8.210 nan 0.000 0.421 66 G N 4.651 113.469 108.800 0.030 0.000 2.547 66 G HA2 0.382 4.312 3.960 -0.051 0.000 0.327 66 G HA3 0.382 4.312 3.960 -0.051 0.000 0.327 66 G C -0.480 174.284 174.900 -0.227 0.000 1.118 66 G CA -0.340 44.648 45.100 -0.188 0.000 1.022 66 G HN 0.551 nan 8.290 nan 0.000 0.464 67 H N 1.545 120.659 119.070 0.073 0.000 2.668 67 H HA 0.396 4.921 4.556 -0.051 0.000 0.303 67 H C -0.499 174.845 175.328 0.026 0.000 1.074 67 H CA -0.268 55.850 56.048 0.117 0.000 1.406 67 H CB 2.063 31.949 29.762 0.207 0.000 1.442 67 H HN 0.323 nan 8.280 nan 0.000 0.482 68 V N 5.840 125.802 119.914 0.081 0.000 2.841 68 V HA 0.408 4.498 4.120 -0.051 0.000 0.310 68 V C -1.868 174.254 176.094 0.046 0.000 1.090 68 V CA -0.757 61.545 62.300 0.004 0.000 0.930 68 V CB 2.554 34.310 31.823 -0.111 0.000 1.014 68 V HN 0.836 nan 8.190 nan 0.000 0.425 69 Y N 5.641 125.867 120.300 -0.123 0.000 2.332 69 Y HA 0.768 5.287 4.550 -0.052 0.000 0.325 69 Y C -0.263 175.571 175.900 -0.109 0.000 1.054 69 Y CA -0.629 57.389 58.100 -0.137 0.000 1.119 69 Y CB 1.682 40.045 38.460 -0.162 0.000 1.168 69 Y HN 0.915 nan 8.280 nan 0.000 0.439 70 A N 7.146 129.961 122.820 -0.008 0.000 2.249 70 A HA 0.575 4.864 4.320 -0.051 0.000 0.314 70 A C -0.572 176.839 177.584 -0.288 0.000 1.290 70 A CA -0.665 51.265 52.037 -0.179 0.000 0.893 70 A CB 0.622 19.576 19.000 -0.077 0.000 1.165 70 A HN 0.940 nan 8.150 nan 0.000 0.530 71 R N 1.647 121.887 120.500 -0.435 0.000 2.560 71 R HA 0.367 4.677 4.340 -0.051 0.000 0.270 71 R C 1.185 177.419 176.300 -0.109 0.000 1.074 71 R CA 0.196 56.085 56.100 -0.352 0.000 1.140 71 R CB 0.746 30.812 30.300 -0.391 0.000 1.073 71 R HN 0.725 nan 8.270 nan 0.000 0.527 72 S N 1.212 116.892 115.700 -0.034 0.000 2.399 72 S HA -0.133 4.307 4.470 -0.051 0.000 0.231 72 S C 1.163 175.786 174.600 0.039 0.000 1.022 72 S CA 1.343 59.552 58.200 0.015 0.000 0.983 72 S CB -0.170 63.049 63.200 0.032 0.000 0.803 72 S HN 0.590 nan 8.310 nan 0.000 0.480 73 E N 0.477 120.707 120.200 0.050 0.000 2.333 73 E HA 0.082 4.402 4.350 -0.051 0.000 0.198 73 E C 1.594 178.321 176.600 0.212 0.000 1.007 73 E CA 0.819 57.293 56.400 0.125 0.000 0.845 73 E CB -0.295 29.495 29.700 0.150 0.000 0.766 73 E HN 0.587 nan 8.360 nan 0.000 0.507 74 G N -0.051 108.825 108.800 0.128 0.000 2.336 74 G HA2 -0.191 3.738 3.960 -0.051 0.000 0.194 74 G HA3 -0.191 3.738 3.960 -0.051 0.000 0.194 74 G C 0.351 175.259 174.900 0.013 0.000 0.999 74 G CA -0.062 45.141 45.100 0.172 0.000 0.669 74 G HN 0.287 nan 8.290 nan 0.000 0.482 75 I N -1.484 118.990 120.570 -0.161 0.000 2.924 75 I HA 0.863 5.002 4.170 -0.051 0.000 0.316 75 I C 0.104 176.067 176.117 -0.257 0.000 1.014 75 I CA -1.336 59.763 61.300 -0.336 0.000 1.106 75 I CB 2.041 39.710 38.000 -0.551 0.000 1.311 75 I HN 0.211 nan 8.210 nan 0.000 0.502 76 C N 2.884 122.044 119.300 -0.234 0.000 2.608 76 C HA 0.831 5.260 4.460 -0.051 0.000 0.325 76 C C 0.260 175.182 174.990 -0.114 0.000 1.147 76 C CA -0.027 58.882 59.018 -0.181 0.000 1.359 76 C CB 0.505 28.163 27.740 -0.138 0.000 1.912 76 C HN 1.103 nan 8.230 nan 0.000 0.466 77 G N 3.687 112.414 108.800 -0.121 0.000 2.367 77 G HA2 0.658 4.587 3.960 -0.051 0.000 0.314 77 G HA3 0.658 4.587 3.960 -0.051 0.000 0.314 77 G C -1.295 173.618 174.900 0.022 0.000 1.130 77 G CA -0.265 44.808 45.100 -0.045 0.000 0.864 77 G HN 0.957 nan 8.290 nan 0.000 0.486 78 V N 2.597 122.568 119.914 0.096 0.000 2.623 78 V HA 0.449 4.538 4.120 -0.051 0.000 0.304 78 V C -0.405 175.794 176.094 0.176 0.000 1.054 78 V CA -0.575 61.791 62.300 0.110 0.000 0.882 78 V CB 1.751 33.650 31.823 0.127 0.000 1.002 78 V HN 0.632 nan 8.190 nan 0.000 0.424 79 L N 5.785 127.102 121.223 0.158 0.000 2.343 79 L HA 0.614 4.923 4.340 -0.051 0.000 0.278 79 L C -0.831 176.159 176.870 0.199 0.000 0.996 79 L CA -0.389 54.564 54.840 0.187 0.000 0.831 79 L CB 2.011 44.166 42.059 0.159 0.000 1.232 79 L HN 0.516 nan 8.230 nan 0.000 0.413 80 I N 3.388 124.118 120.570 0.267 0.000 2.330 80 I HA 0.311 4.450 4.170 -0.051 0.000 0.286 80 I C 0.457 176.792 176.117 0.364 0.000 1.025 80 I CA -0.048 61.422 61.300 0.284 0.000 1.197 80 I CB 1.494 39.671 38.000 0.294 0.000 1.358 80 I HN 0.630 nan 8.210 nan 0.000 0.467 81 T N 0.654 115.413 114.554 0.341 0.000 2.807 81 T HA 0.413 4.732 4.350 -0.051 0.000 0.277 81 T C -0.288 174.753 174.700 0.568 0.000 1.006 81 T CA -0.972 61.336 62.100 0.347 0.000 1.006 81 T CB 1.681 70.556 68.868 0.012 0.000 1.274 81 T HN 0.185 nan 8.240 nan 0.000 0.569 82 D N 0.978 121.715 120.400 0.563 0.000 2.372 82 D HA 0.128 4.737 4.640 -0.051 0.000 0.243 82 D C 1.127 177.651 176.300 0.373 0.000 1.121 82 D CA -0.372 53.935 54.000 0.513 0.000 0.898 82 D CB 1.326 42.373 40.800 0.411 0.000 1.202 82 D HN 0.562 nan 8.370 nan 0.000 0.428 83 K N 1.332 121.883 120.400 0.252 0.000 2.173 83 K HA -0.195 4.094 4.320 -0.051 0.000 0.207 83 K C 0.449 177.163 176.600 0.190 0.000 1.046 83 K CA 1.392 57.787 56.287 0.181 0.000 0.929 83 K CB 0.291 32.845 32.500 0.089 0.000 0.720 83 K HN 0.348 nan 8.250 nan 0.000 0.453 84 E N -0.208 120.104 120.200 0.186 0.000 2.496 84 E HA -0.000 4.319 4.350 -0.051 0.000 0.200 84 E C -0.793 175.902 176.600 0.158 0.000 1.016 84 E CA -0.421 56.063 56.400 0.140 0.000 0.962 84 E CB -0.269 29.478 29.700 0.079 0.000 1.071 84 E HN 0.229 nan 8.360 nan 0.000 0.457 85 Y N 2.216 122.593 120.300 0.129 0.000 2.526 85 Y HA 0.114 4.633 4.550 -0.052 0.000 0.330 85 Y C -2.006 173.915 175.900 0.036 0.000 1.156 85 Y CA -1.902 56.258 58.100 0.101 0.000 1.419 85 Y CB 0.598 39.160 38.460 0.170 0.000 1.250 85 Y HN -0.072 nan 8.280 nan 0.000 0.540 86 P HA -0.097 nan 4.420 nan 0.000 0.258 86 P C 0.537 177.805 177.300 -0.054 0.000 1.187 86 P CA 0.322 63.335 63.100 -0.144 0.000 0.767 86 P CB 0.689 32.235 31.700 -0.256 0.000 0.770 87 V N 4.318 124.146 119.914 -0.143 0.000 2.233 87 V HA -0.291 3.799 4.120 -0.051 0.000 0.247 87 V C 2.487 178.265 176.094 -0.527 0.000 1.050 87 V CA 2.021 64.076 62.300 -0.407 0.000 1.010 87 V CB -0.837 30.729 31.823 -0.428 0.000 0.637 87 V HN 0.510 nan 8.190 nan 0.000 0.444 88 R N 0.918 121.222 120.500 -0.326 0.000 2.094 88 R HA -0.151 4.158 4.340 -0.051 0.000 0.239 88 R C -0.025 176.213 176.300 -0.102 0.000 1.137 88 R CA 2.368 58.349 56.100 -0.200 0.000 0.943 88 R CB -1.925 28.312 30.300 -0.106 0.000 0.850 88 R HN 0.410 nan 8.270 nan 0.000 0.433 89 P HA -0.077 nan 4.420 nan 0.000 0.215 89 P C 0.808 178.139 177.300 0.052 0.000 1.153 89 P CA 2.069 65.179 63.100 0.017 0.000 0.853 89 P CB -0.227 31.493 31.700 0.033 0.000 0.788 90 A N -1.206 121.645 122.820 0.052 0.000 1.883 90 A HA -0.234 4.055 4.320 -0.051 0.000 0.217 90 A C 2.230 179.852 177.584 0.065 0.000 1.186 90 A CA 1.499 53.516 52.037 -0.032 0.000 0.624 90 A CB -1.966 16.808 19.000 -0.376 0.000 0.822 90 A HN 0.223 nan 8.150 nan 0.000 0.444 91 Y N -0.066 120.163 120.300 -0.119 0.000 2.274 91 Y HA -0.176 4.343 4.550 -0.052 0.000 0.290 91 Y C 2.891 178.756 175.900 -0.059 0.000 1.145 91 Y CA 0.929 58.980 58.100 -0.081 0.000 1.203 91 Y CB -0.379 38.030 38.460 -0.085 0.000 0.984 91 Y HN 0.315 nan 8.280 nan 0.000 0.533 92 T N 0.550 115.161 114.554 0.094 0.000 2.867 92 T HA -0.159 4.160 4.350 -0.051 0.000 0.268 92 T C 1.781 176.440 174.700 -0.069 0.000 1.057 92 T CA 0.881 62.988 62.100 0.012 0.000 1.136 92 T CB -0.378 68.482 68.868 -0.013 0.000 0.874 92 T HN 0.147 nan 8.240 nan 0.000 0.466 93 L N 0.801 121.949 121.223 -0.125 0.000 2.109 93 L HA 0.159 4.468 4.340 -0.051 0.000 0.207 93 L C 2.059 178.860 176.870 -0.116 0.000 1.086 93 L CA 1.429 56.113 54.840 -0.260 0.000 0.760 93 L CB -0.643 41.221 42.059 -0.324 0.000 0.910 93 L HN 0.225 nan 8.230 nan 0.000 0.437 94 L N -0.379 120.839 121.223 -0.010 0.000 2.046 94 L HA -0.218 4.091 4.340 -0.051 0.000 0.208 94 L C 2.240 179.148 176.870 0.063 0.000 1.077 94 L CA 1.224 56.091 54.840 0.046 0.000 0.747 94 L CB -0.714 41.413 42.059 0.113 0.000 0.896 94 L HN 0.357 nan 8.230 nan 0.000 0.432 95 N N -0.057 118.693 118.700 0.082 0.000 2.223 95 N HA -0.193 4.516 4.740 -0.051 0.000 0.185 95 N C 1.695 177.230 175.510 0.041 0.000 1.016 95 N CA 1.038 54.145 53.050 0.096 0.000 0.863 95 N CB -0.127 38.416 38.487 0.094 0.000 0.983 95 N HN 0.335 nan 8.380 nan 0.000 0.429 96 K N 0.934 121.328 120.400 -0.010 0.000 2.001 96 K HA 0.045 4.334 4.320 -0.051 0.000 0.208 96 K C 2.007 178.636 176.600 0.047 0.000 1.048 96 K CA 0.717 56.989 56.287 -0.025 0.000 0.932 96 K CB -0.074 32.329 32.500 -0.162 0.000 0.715 96 K HN 0.016 nan 8.250 nan 0.000 0.437 97 I N 1.350 121.950 120.570 0.051 0.000 2.163 97 I HA -0.315 3.824 4.170 -0.051 0.000 0.243 97 I C 2.205 178.385 176.117 0.106 0.000 1.085 97 I CA 1.189 62.568 61.300 0.131 0.000 1.347 97 I CB -0.195 37.859 38.000 0.089 0.000 1.044 97 I HN 0.202 nan 8.210 nan 0.000 0.408 98 L N 0.055 121.302 121.223 0.039 0.000 2.056 98 L HA -0.220 4.089 4.340 -0.051 0.000 0.207 98 L C 2.149 179.058 176.870 0.064 0.000 1.078 98 L CA 1.214 56.059 54.840 0.008 0.000 0.749 98 L CB -0.736 41.264 42.059 -0.098 0.000 0.901 98 L HN 0.236 nan 8.230 nan 0.000 0.433 99 D N 0.156 120.594 120.400 0.064 0.000 2.117 99 D HA -0.176 4.433 4.640 -0.051 0.000 0.197 99 D C 2.144 178.498 176.300 0.090 0.000 0.987 99 D CA 1.196 55.239 54.000 0.070 0.000 0.829 99 D CB -0.050 40.786 40.800 0.060 0.000 0.961 99 D HN 0.400 nan 8.370 nan 0.000 0.460 100 E N -0.750 119.518 120.200 0.113 0.000 2.107 100 E HA -0.164 4.155 4.350 -0.051 0.000 0.191 100 E C 1.887 178.559 176.600 0.119 0.000 0.982 100 E CA 0.416 56.885 56.400 0.114 0.000 0.809 100 E CB -0.150 29.644 29.700 0.156 0.000 0.756 100 E HN 0.359 nan 8.360 nan 0.000 0.459 101 Y N 1.350 121.688 120.300 0.063 0.000 2.200 101 Y HA -0.135 4.385 4.550 -0.051 0.000 0.290 101 Y C 1.984 177.966 175.900 0.137 0.000 1.137 101 Y CA 1.175 59.339 58.100 0.107 0.000 1.163 101 Y CB 0.022 38.473 38.460 -0.015 0.000 0.988 101 Y HN -0.061 nan 8.280 nan 0.000 0.518 102 L N -1.320 120.034 121.223 0.218 0.000 2.275 102 L HA -0.189 4.120 4.340 -0.051 0.000 0.215 102 L C 2.068 179.007 176.870 0.115 0.000 1.119 102 L CA 0.532 55.489 54.840 0.196 0.000 0.790 102 L CB -0.398 41.754 42.059 0.154 0.000 0.919 102 L HN 0.142 nan 8.230 nan 0.000 0.443 103 V N -0.525 119.419 119.914 0.049 0.000 2.379 103 V HA -0.110 3.979 4.120 -0.051 0.000 0.243 103 V C 2.613 178.661 176.094 -0.076 0.000 1.035 103 V CA 1.547 63.849 62.300 0.003 0.000 1.035 103 V CB -0.374 31.450 31.823 0.001 0.000 0.673 103 V HN 0.421 nan 8.190 nan 0.000 0.457 104 A N -0.915 121.799 122.820 -0.177 0.000 1.930 104 A HA -0.123 4.167 4.320 -0.051 0.000 0.217 104 A C 1.158 178.363 177.584 -0.633 0.000 1.175 104 A CA 1.088 52.869 52.037 -0.426 0.000 0.627 104 A CB -0.396 18.265 19.000 -0.565 0.000 0.815 104 A HN 0.689 nan 8.150 nan 0.000 0.443 105 H N -0.434 118.520 119.070 -0.193 0.000 2.736 105 H HA 0.324 4.849 4.556 -0.051 0.000 0.271 105 H C -2.795 172.688 175.328 0.258 0.000 1.184 105 H CA -2.247 53.793 56.048 -0.013 0.000 1.378 105 H CB 0.257 29.941 29.762 -0.129 0.000 1.428 105 H HN 0.187 nan 8.280 nan 0.000 0.500 106 P HA -0.082 nan 4.420 nan 0.000 0.269 106 P C 1.295 178.553 177.300 -0.069 0.000 1.211 106 P CA 0.055 63.202 63.100 0.078 0.000 0.781 106 P CB 1.509 33.197 31.700 -0.020 0.000 0.877 107 K N 2.164 122.425 120.400 -0.232 0.000 2.113 107 K HA -0.231 4.058 4.320 -0.051 0.000 0.208 107 K C 1.635 177.641 176.600 -0.991 0.000 1.047 107 K CA 1.889 57.652 56.287 -0.873 0.000 0.928 107 K CB -0.137 32.069 32.500 -0.489 0.000 0.716 107 K HN 0.551 nan 8.250 nan 0.000 0.446 108 E N -0.171 119.736 120.200 -0.488 0.000 2.401 108 E HA -0.188 4.132 4.350 -0.051 0.000 0.199 108 E C 1.053 177.462 176.600 -0.319 0.000 1.023 108 E CA 0.764 56.953 56.400 -0.350 0.000 0.859 108 E CB 0.030 29.615 29.700 -0.191 0.000 0.780 108 E HN 0.325 nan 8.360 nan 0.000 0.523 109 E N 0.470 120.449 120.200 -0.368 0.000 2.216 109 E HA -0.094 4.226 4.350 -0.051 0.000 0.192 109 E C 1.388 177.972 176.600 -0.026 0.000 0.988 109 E CA 0.993 57.321 56.400 -0.119 0.000 0.834 109 E CB -0.018 29.742 29.700 0.100 0.000 0.772 109 E HN 0.733 nan 8.360 nan 0.000 0.479 110 W N -1.981 119.347 121.300 0.046 0.000 2.121 110 W HA 0.551 5.181 4.660 -0.050 0.000 0.275 110 W C 1.387 177.922 176.519 0.027 0.000 0.903 110 W CA 0.275 57.642 57.345 0.037 0.000 1.253 110 W CB -0.531 28.963 29.460 0.057 0.000 1.016 110 W HN -0.066 nan 8.180 nan 0.000 0.537 111 A N 1.865 124.477 122.820 -0.347 0.000 1.908 111 A HA -0.168 4.121 4.320 -0.051 0.000 0.218 111 A C 0.857 178.435 177.584 -0.011 0.000 1.181 111 A CA 1.887 53.811 52.037 -0.188 0.000 0.627 111 A CB -0.667 18.113 19.000 -0.367 0.000 0.818 111 A HN 0.143 nan 8.150 nan 0.000 0.445 112 D N 0.124 120.502 120.400 -0.036 0.000 2.634 112 D HA 0.387 4.996 4.640 -0.051 0.000 0.318 112 D C -0.774 175.539 176.300 0.021 0.000 1.226 112 D CA 0.050 54.050 54.000 -0.002 0.000 0.899 112 D CB 0.858 41.641 40.800 -0.027 0.000 1.025 112 D HN 0.254 nan 8.370 nan 0.000 0.501 113 V N -1.511 118.439 119.914 0.059 0.000 2.656 113 V HA 0.501 4.590 4.120 -0.051 0.000 0.307 113 V C 1.311 177.438 176.094 0.055 0.000 1.051 113 V CA -0.783 61.552 62.300 0.058 0.000 0.893 113 V CB 1.542 33.416 31.823 0.085 0.000 0.999 113 V HN 0.164 nan 8.190 nan 0.000 0.426 114 T N 0.306 114.883 114.554 0.039 0.000 2.985 114 T HA 0.157 4.476 4.350 -0.051 0.000 0.266 114 T C 0.425 175.144 174.700 0.032 0.000 1.076 114 T CA 1.095 63.215 62.100 0.033 0.000 1.135 114 T CB -0.316 68.567 68.868 0.024 0.000 0.890 114 T HN 1.066 nan 8.240 nan 0.000 0.480 115 E N -0.404 119.815 120.200 0.032 0.000 2.449 115 E HA 0.519 4.839 4.350 -0.051 0.000 0.278 115 E C -1.095 175.520 176.600 0.026 0.000 0.992 115 E CA -1.028 55.386 56.400 0.023 0.000 0.807 115 E CB 1.350 31.060 29.700 0.016 0.000 1.350 115 E HN -0.085 nan 8.360 nan 0.000 0.462 116 T N -0.296 114.262 114.554 0.007 0.000 2.862 116 T HA 0.480 4.800 4.350 -0.051 0.000 0.276 116 T C -0.655 174.051 174.700 0.010 0.000 0.974 116 T CA -0.082 62.021 62.100 0.005 0.000 0.966 116 T CB 0.397 69.240 68.868 -0.041 0.000 1.072 116 T HN 0.669 nan 8.240 nan 0.000 0.538 117 N N -0.339 118.370 118.700 0.015 0.000 2.972 117 N HA 0.379 5.088 4.740 -0.051 0.000 0.262 117 N C -0.099 175.420 175.510 0.016 0.000 1.478 117 N CA -0.726 52.335 53.050 0.017 0.000 0.841 117 N CB 0.305 38.810 38.487 0.030 0.000 1.512 117 N HN 0.287 nan 8.380 nan 0.000 0.548 118 D N -0.374 120.037 120.400 0.018 0.000 2.178 118 D HA -0.076 4.533 4.640 -0.051 0.000 0.201 118 D C 1.492 177.817 176.300 0.043 0.000 0.980 118 D CA 1.606 55.618 54.000 0.020 0.000 0.842 118 D CB -0.392 40.417 40.800 0.016 0.000 0.948 118 D HN 0.665 nan 8.370 nan 0.000 0.472 119 A N 0.084 122.939 122.820 0.059 0.000 2.209 119 A HA 0.012 4.301 4.320 -0.051 0.000 0.212 119 A C 1.906 179.593 177.584 0.172 0.000 1.158 119 A CA 0.404 52.501 52.037 0.099 0.000 0.742 119 A CB -0.271 18.779 19.000 0.083 0.000 0.790 119 A HN 0.207 nan 8.150 nan 0.000 0.472 120 L N -0.925 120.346 121.223 0.081 0.000 2.769 120 L HA 0.192 4.501 4.340 -0.051 0.000 0.240 120 L C 0.748 177.543 176.870 -0.125 0.000 1.163 120 L CA -0.124 54.678 54.840 -0.064 0.000 0.962 120 L CB 0.070 42.139 42.059 0.016 0.000 1.258 120 L HN 0.241 nan 8.230 nan 0.000 0.513 121 K N 1.545 121.947 120.400 0.003 0.000 2.098 121 K HA 0.383 4.672 4.320 -0.051 0.000 0.261 121 K C -0.680 175.973 176.600 0.088 0.000 0.987 121 K CA -0.520 55.775 56.287 0.012 0.000 0.916 121 K CB 1.528 34.030 32.500 0.004 0.000 1.039 121 K HN -0.055 nan 8.250 nan 0.000 0.455 122 M N 5.053 124.698 119.600 0.076 0.000 2.023 122 M HA 0.179 4.628 4.480 -0.051 0.000 0.325 122 M C 0.113 176.398 176.300 -0.025 0.000 0.963 122 M CA -0.277 55.079 55.300 0.094 0.000 0.928 122 M CB 0.870 33.577 32.600 0.178 0.000 1.429 122 M HN 0.620 nan 8.290 nan 0.000 0.404 123 K N 1.569 121.945 120.400 -0.039 0.000 2.097 123 K HA -0.166 4.124 4.320 -0.051 0.000 0.206 123 K C 1.267 177.772 176.600 -0.157 0.000 1.049 123 K CA 1.332 57.573 56.287 -0.077 0.000 0.933 123 K CB 0.056 32.524 32.500 -0.053 0.000 0.717 123 K HN 0.640 nan 8.250 nan 0.000 0.442 124 Q N 1.072 120.723 119.800 -0.247 0.000 2.308 124 Q HA -0.104 4.205 4.340 -0.051 0.000 0.209 124 Q C 1.874 177.445 176.000 -0.715 0.000 0.985 124 Q CA 1.113 56.591 55.803 -0.541 0.000 0.881 124 Q CB -0.361 27.918 28.738 -0.765 0.000 0.917 124 Q HN 0.332 nan 8.270 nan 0.000 0.443 125 L N 0.300 121.284 121.223 -0.400 0.000 2.012 125 L HA -0.252 4.058 4.340 -0.051 0.000 0.210 125 L C 1.601 178.409 176.870 -0.104 0.000 1.073 125 L CA 1.371 56.082 54.840 -0.214 0.000 0.748 125 L CB -0.714 41.264 42.059 -0.135 0.000 0.891 125 L HN 0.241 nan 8.230 nan 0.000 0.431 126 D N -0.391 119.949 120.400 -0.101 0.000 2.172 126 D HA -0.182 4.428 4.640 -0.051 0.000 0.196 126 D C 2.089 178.388 176.300 -0.002 0.000 0.999 126 D CA 1.999 55.974 54.000 -0.041 0.000 0.856 126 D CB -0.389 40.385 40.800 -0.043 0.000 0.934 126 D HN 0.370 nan 8.370 nan 0.000 0.453 127 T N -0.328 114.211 114.554 -0.025 0.000 2.852 127 T HA -0.054 4.265 4.350 -0.051 0.000 0.256 127 T C 2.046 176.897 174.700 0.251 0.000 1.038 127 T CA 0.483 62.624 62.100 0.068 0.000 1.141 127 T CB -0.564 68.330 68.868 0.043 0.000 0.869 127 T HN 0.337 nan 8.240 nan 0.000 0.439 128 Y N 0.744 121.126 120.300 0.136 0.000 2.256 128 Y HA -0.061 4.458 4.550 -0.052 0.000 0.288 128 Y C 2.455 178.511 175.900 0.259 0.000 1.155 128 Y CA 0.225 58.495 58.100 0.283 0.000 1.203 128 Y CB -0.248 38.332 38.460 0.200 0.000 0.980 128 Y HN 0.150 nan 8.280 nan 0.000 0.530 129 I N -0.592 120.145 120.570 0.278 0.000 2.394 129 I HA -0.275 3.865 4.170 -0.051 0.000 0.251 129 I C 2.037 178.242 176.117 0.146 0.000 1.136 129 I CA 1.197 62.601 61.300 0.173 0.000 1.425 129 I CB -0.007 38.043 38.000 0.084 0.000 1.079 129 I HN 0.056 nan 8.210 nan 0.000 0.425 130 S N 0.444 116.218 115.700 0.123 0.000 2.356 130 S HA -0.129 4.310 4.470 -0.051 0.000 0.219 130 S C 1.892 176.522 174.600 0.050 0.000 1.036 130 S CA 0.836 59.081 58.200 0.074 0.000 0.965 130 S CB -0.258 62.972 63.200 0.051 0.000 0.864 130 S HN 0.348 nan 8.310 nan 0.000 0.471 131 K N 0.749 121.168 120.400 0.031 0.000 2.001 131 K HA -0.161 4.128 4.320 -0.051 0.000 0.214 131 K C 0.757 177.219 176.600 -0.230 0.000 1.050 131 K CA 1.596 57.790 56.287 -0.156 0.000 0.934 131 K CB -0.333 31.975 32.500 -0.320 0.000 0.718 131 K HN 0.394 nan 8.250 nan 0.000 0.443 132 Y N 1.850 122.193 120.300 0.072 0.000 2.487 132 Y HA 0.063 4.582 4.550 -0.052 0.000 0.339 132 Y C 0.238 176.225 175.900 0.146 0.000 1.191 132 Y CA -0.238 57.915 58.100 0.088 0.000 1.279 132 Y CB -0.078 38.431 38.460 0.081 0.000 1.122 132 Y HN 0.047 nan 8.280 nan 0.000 0.500 133 Q N 1.038 120.936 119.800 0.164 0.000 2.286 133 Q HA 0.026 4.335 4.340 -0.051 0.000 0.257 133 Q C -0.163 175.887 176.000 0.085 0.000 0.941 133 Q CA 0.057 55.949 55.803 0.148 0.000 0.912 133 Q CB 0.721 29.502 28.738 0.071 0.000 1.192 133 Q HN 0.417 nan 8.270 nan 0.000 0.410 134 D N 2.522 122.962 120.400 0.067 0.000 3.508 134 D HA -0.122 4.487 4.640 -0.051 0.000 0.232 134 D C -2.008 174.244 176.300 -0.079 0.000 1.131 134 D CA 0.185 54.157 54.000 -0.047 0.000 1.040 134 D CB -0.112 40.672 40.800 -0.026 0.000 0.879 134 D HN 0.435 nan 8.370 nan 0.000 0.407 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 135 P CB 0.000 31.586 31.700 -0.191 0.000 0.726