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 3opq_1_H DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR E 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 4.482 124.394 119.914 -0.003 0.000 2.372 3 V HA 0.327 4.447 4.120 -0.000 0.000 0.261 3 V C 0.963 177.076 176.094 0.032 0.000 1.055 3 V CA 0.063 62.370 62.300 0.011 0.000 0.930 3 V CB 0.383 32.203 31.823 -0.004 0.000 1.031 3 V HN 0.995 nan 8.190 nan 0.000 0.479 4 Q N 3.005 122.839 119.800 0.057 0.000 2.378 4 Q HA 0.255 4.595 4.340 -0.000 0.000 0.229 4 Q C -0.147 175.898 176.000 0.075 0.000 0.882 4 Q CA 0.300 56.135 55.803 0.053 0.000 0.936 4 Q CB 1.688 30.453 28.738 0.045 0.000 1.092 4 Q HN 0.611 nan 8.270 nan 0.000 0.535 5 V N 0.418 120.401 119.914 0.116 0.000 2.588 5 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 5 V C -0.175 176.029 176.094 0.183 0.000 1.042 5 V CA -0.879 61.500 62.300 0.132 0.000 0.877 5 V CB 1.726 33.620 31.823 0.118 0.000 0.996 5 V HN 0.164 nan 8.190 nan 0.000 0.425 6 G N 3.235 112.146 108.800 0.186 0.000 2.384 6 G HA2 0.560 4.520 3.960 -0.000 0.000 0.316 6 G HA3 0.560 4.520 3.960 -0.000 0.000 0.316 6 G C -0.874 174.148 174.900 0.204 0.000 1.160 6 G CA -0.356 44.902 45.100 0.263 0.000 0.936 6 G HN 0.540 nan 8.290 nan 0.000 0.455 7 V N 5.080 125.103 119.914 0.183 0.000 2.333 7 V HA 0.454 4.574 4.120 -0.000 0.000 0.274 7 V C 0.539 176.670 176.094 0.062 0.000 1.028 7 V CA -0.469 61.898 62.300 0.112 0.000 0.851 7 V CB 0.176 32.069 31.823 0.115 0.000 1.000 7 V HN 0.725 nan 8.190 nan 0.000 0.456 11 S N -0.833 114.872 115.700 0.010 0.000 2.615 11 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 11 S C 0.326 174.948 174.600 0.036 0.000 1.161 11 S CA -0.189 58.020 58.200 0.016 0.000 0.817 11 S CB 1.576 64.788 63.200 0.021 0.000 1.131 11 S HN 0.016 nan 8.310 nan 0.000 0.467 12 K N 0.969 121.386 120.400 0.029 0.000 2.147 12 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 12 K C 2.130 178.794 176.600 0.106 0.000 1.049 12 K CA 1.612 57.930 56.287 0.051 0.000 0.936 12 K CB -0.417 32.092 32.500 0.015 0.000 0.722 12 K HN 0.770 nan 8.250 nan 0.000 0.446 13 S N 1.071 116.816 115.700 0.075 0.000 2.537 13 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 13 S C 1.018 175.669 174.600 0.085 0.000 0.981 13 S CA 1.104 59.349 58.200 0.075 0.000 0.948 13 S CB -0.095 63.132 63.200 0.046 0.000 0.759 13 S HN 0.167 nan 8.310 nan 0.000 0.531 14 D N 0.258 120.719 120.400 0.103 0.000 2.347 14 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 14 D C 1.290 177.687 176.300 0.162 0.000 0.985 14 D CA 0.145 54.206 54.000 0.101 0.000 0.879 14 D CB -0.437 40.413 40.800 0.083 0.000 0.919 14 D HN 0.619 nan 8.370 nan 0.000 0.526 15 W N 2.395 123.689 121.300 -0.010 0.000 2.342 15 W HA -0.266 4.394 4.660 0.000 0.000 0.297 15 W C 2.012 178.525 176.519 -0.009 0.000 1.213 15 W CA 1.681 59.021 57.345 -0.008 0.000 1.251 15 W CB 0.199 29.657 29.460 -0.002 0.000 1.136 15 W HN 0.043 nan 8.180 nan 0.000 0.526 16 S N 0.022 115.672 115.700 -0.083 0.000 2.419 16 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 16 S C 0.935 175.397 174.600 -0.230 0.000 1.016 16 S CA 1.371 59.445 58.200 -0.210 0.000 0.974 16 S CB -0.841 62.313 63.200 -0.076 0.000 0.786 16 S HN 0.036 nan 8.310 nan 0.000 0.492 20 E N 0.951 120.931 120.200 -0.367 0.000 2.208 20 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 20 E C 1.741 178.219 176.600 -0.203 0.000 0.988 20 E CA 1.073 57.333 56.400 -0.233 0.000 0.828 20 E CB -0.153 29.440 29.700 -0.178 0.000 0.763 20 E HN 0.400 nan 8.360 nan 0.000 0.478 21 C N 0.461 119.632 119.300 -0.216 0.000 2.462 21 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 21 C C 2.977 177.801 174.990 -0.278 0.000 1.253 21 C CA 0.876 59.766 59.018 -0.214 0.000 1.713 21 C CB -1.057 26.578 27.740 -0.175 0.000 2.049 21 C HN 0.495 nan 8.230 nan 0.000 0.477 22 C N 0.889 120.004 119.300 -0.308 0.000 2.413 22 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 22 C C 2.248 177.050 174.990 -0.314 0.000 1.248 22 C CA 1.391 60.110 59.018 -0.499 0.000 1.742 22 C CB -1.478 26.128 27.740 -0.224 0.000 2.017 22 C HN 0.620 nan 8.230 nan 0.000 0.481 23 D N 1.053 121.353 120.400 -0.166 0.000 2.116 23 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 23 D C 1.910 178.166 176.300 -0.074 0.000 0.998 23 D CA 1.243 55.197 54.000 -0.076 0.000 0.836 23 D CB -0.406 40.346 40.800 -0.079 0.000 0.951 23 D HN 0.474 nan 8.370 nan 0.000 0.449 24 I N 0.357 120.851 120.570 -0.125 0.000 2.252 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 24 I C 2.363 178.398 176.117 -0.136 0.000 1.102 24 I CA 0.560 61.783 61.300 -0.128 0.000 1.385 24 I CB -0.159 37.720 38.000 -0.201 0.000 1.064 24 I HN -0.005 nan 8.210 nan 0.000 0.414 25 L N 0.153 121.260 121.223 -0.194 0.000 2.042 25 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 25 L C 2.253 179.135 176.870 0.021 0.000 1.076 25 L CA 1.349 56.106 54.840 -0.139 0.000 0.749 25 L CB -0.784 41.090 42.059 -0.308 0.000 0.893 25 L HN 0.293 nan 8.230 nan 0.000 0.432 26 D N 0.414 120.857 120.400 0.071 0.000 2.104 26 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 26 D C 1.835 178.185 176.300 0.083 0.000 0.994 26 D CA 1.635 55.730 54.000 0.159 0.000 0.830 26 D CB -0.325 40.578 40.800 0.170 0.000 0.959 26 D HN 0.497 nan 8.370 nan 0.000 0.452 27 N N 0.211 118.940 118.700 0.048 0.000 2.223 27 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 27 N C 1.658 177.198 175.510 0.050 0.000 1.016 27 N CA 0.386 53.469 53.050 0.055 0.000 0.863 27 N CB -0.007 38.525 38.487 0.076 0.000 0.983 27 N HN 0.151 nan 8.380 nan 0.000 0.429 28 L N -0.057 121.179 121.223 0.022 0.000 2.599 28 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 28 L C 1.079 177.965 176.870 0.027 0.000 1.141 28 L CA -0.104 54.744 54.840 0.012 0.000 0.877 28 L CB -0.404 41.632 42.059 -0.039 0.000 1.009 28 L HN 0.209 nan 8.230 nan 0.000 0.447 29 G N 1.472 110.300 108.800 0.047 0.000 2.249 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 29 G C 0.112 175.046 174.900 0.057 0.000 1.036 29 G CA 0.029 45.160 45.100 0.051 0.000 0.824 29 G HN 0.362 nan 8.290 nan 0.000 0.504 30 I N 1.154 121.772 120.570 0.079 0.000 2.331 30 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 30 I C 1.330 177.551 176.117 0.173 0.000 0.998 30 I CA -0.364 60.992 61.300 0.093 0.000 1.267 30 I CB 1.428 39.466 38.000 0.064 0.000 1.386 30 I HN 0.146 nan 8.210 nan 0.000 0.476 31 G N 5.892 114.759 108.800 0.112 0.000 2.398 31 G HA2 0.324 4.284 3.960 -0.000 0.000 0.246 31 G HA3 0.324 4.284 3.960 -0.000 0.000 0.246 31 G C -1.000 174.004 174.900 0.172 0.000 1.289 31 G CA 0.115 45.263 45.100 0.081 0.000 0.869 31 G HN 0.687 nan 8.290 nan 0.000 0.543 32 Y N -1.080 119.238 120.300 0.031 0.000 2.670 32 Y HA 0.705 5.255 4.550 -0.000 0.000 0.334 32 Y C -0.651 175.282 175.900 0.054 0.000 1.185 32 Y CA -1.627 56.499 58.100 0.045 0.000 1.053 32 Y CB 1.160 39.649 38.460 0.049 0.000 1.298 32 Y HN 0.705 nan 8.280 nan 0.000 0.459 33 E N 1.002 121.317 120.200 0.193 0.000 2.288 33 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 33 E C -1.376 175.394 176.600 0.284 0.000 0.885 33 E CA -1.148 55.327 56.400 0.126 0.000 0.767 33 E CB 2.342 32.103 29.700 0.101 0.000 1.220 33 E HN 0.980 nan 8.360 nan 0.000 0.427 34 C N 0.702 120.132 119.300 0.215 0.000 2.379 34 C HA 0.829 5.289 4.460 -0.000 0.000 0.323 34 C C -0.345 174.663 174.990 0.030 0.000 1.262 34 C CA -0.653 58.471 59.018 0.175 0.000 1.581 34 C CB 0.120 28.005 27.740 0.242 0.000 2.221 34 C HN 1.023 nan 8.230 nan 0.000 0.497 35 E N 1.751 121.945 120.200 -0.011 0.000 2.331 35 E HA 0.593 4.943 4.350 -0.000 0.000 0.275 35 E C -1.487 175.050 176.600 -0.106 0.000 0.895 35 E CA -0.582 55.774 56.400 -0.074 0.000 0.753 35 E CB 2.254 31.904 29.700 -0.083 0.000 1.216 35 E HN 0.671 nan 8.360 nan 0.000 0.434 36 V N 3.865 123.717 119.914 -0.102 0.000 2.389 36 V HA 0.297 4.417 4.120 -0.000 0.000 0.264 36 V C -0.482 175.554 176.094 -0.098 0.000 1.049 36 V CA -0.444 61.805 62.300 -0.086 0.000 0.932 36 V CB 0.910 32.691 31.823 -0.070 0.000 1.011 36 V HN 0.441 nan 8.190 nan 0.000 0.475 37 V N 4.190 124.032 119.914 -0.120 0.000 2.380 37 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 37 V C 0.141 176.186 176.094 -0.081 0.000 1.015 37 V CA -0.291 61.936 62.300 -0.121 0.000 0.834 37 V CB 1.818 33.503 31.823 -0.229 0.000 1.009 37 V HN 0.818 nan 8.190 nan 0.000 0.428 38 S N 3.600 119.269 115.700 -0.051 0.000 2.452 38 S HA 0.559 5.029 4.470 -0.000 0.000 0.284 38 S C 1.339 175.898 174.600 -0.068 0.000 1.171 38 S CA 0.150 58.319 58.200 -0.052 0.000 1.064 38 S CB 1.494 64.684 63.200 -0.016 0.000 0.967 38 S HN 0.970 nan 8.310 nan 0.000 0.484 39 A N 4.300 127.029 122.820 -0.153 0.000 1.933 39 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 39 A C 1.499 178.974 177.584 -0.181 0.000 1.175 39 A CA 1.780 53.701 52.037 -0.193 0.000 0.628 39 A CB -0.838 17.971 19.000 -0.319 0.000 0.814 39 A HN 1.017 nan 8.150 nan 0.000 0.444 40 H N -1.952 117.138 119.070 0.034 0.000 2.486 40 H HA 0.192 4.748 4.556 -0.000 0.000 0.287 40 H C 2.202 177.534 175.328 0.007 0.000 1.010 40 H CA 0.769 56.832 56.048 0.024 0.000 1.324 40 H CB 0.209 29.978 29.762 0.011 0.000 1.446 40 H HN 0.358 nan 8.280 nan 0.000 0.537 41 R N 0.331 120.887 120.500 0.094 0.000 2.237 41 R HA 0.063 4.403 4.340 -0.000 0.000 0.195 41 R C 0.391 176.704 176.300 0.023 0.000 0.956 41 R CA 1.305 57.435 56.100 0.051 0.000 1.029 41 R CB 0.652 30.974 30.300 0.038 0.000 0.972 41 R HN 0.214 nan 8.270 nan 0.000 0.493 42 T N -1.785 112.776 114.554 0.013 0.000 3.630 42 T HA 0.260 4.610 4.350 -0.000 0.000 0.238 42 T C -2.143 172.561 174.700 0.006 0.000 1.195 42 T CA -1.515 60.589 62.100 0.006 0.000 1.433 42 T CB 1.121 69.992 68.868 0.005 0.000 0.940 42 T HN -0.135 nan 8.240 nan 0.000 0.641 43 P HA -0.063 nan 4.420 nan 0.000 0.217 43 P C 0.764 178.028 177.300 -0.059 0.000 1.150 43 P CA 1.114 64.193 63.100 -0.035 0.000 0.832 43 P CB 0.293 31.942 31.700 -0.086 0.000 0.787 44 D N 0.074 120.435 120.400 -0.065 0.000 2.117 44 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 44 D C 1.309 177.653 176.300 0.074 0.000 0.982 44 D CA 0.877 54.853 54.000 -0.040 0.000 0.828 44 D CB -0.449 40.330 40.800 -0.034 0.000 0.967 44 D HN 0.290 nan 8.370 nan 0.000 0.464 48 D N 0.034 120.592 120.400 0.262 0.000 2.117 48 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 48 D C 1.850 178.222 176.300 0.121 0.000 0.987 48 D CA 1.767 55.859 54.000 0.154 0.000 0.829 48 D CB -0.147 40.727 40.800 0.124 0.000 0.961 48 D HN 0.291 nan 8.370 nan 0.000 0.460 49 Y N 1.770 122.107 120.300 0.061 0.000 2.128 49 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 49 Y C 2.321 178.234 175.900 0.022 0.000 1.154 49 Y CA 1.949 60.072 58.100 0.038 0.000 1.149 49 Y CB -0.351 38.133 38.460 0.041 0.000 0.976 49 Y HN -0.072 nan 8.280 nan 0.000 0.505 50 A N -0.081 122.852 122.820 0.189 0.000 1.902 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 50 A C 2.090 179.652 177.584 -0.036 0.000 1.181 50 A CA 1.831 53.909 52.037 0.068 0.000 0.623 50 A CB -0.810 18.202 19.000 0.020 0.000 0.818 50 A HN 0.612 nan 8.150 nan 0.000 0.443 51 E N -0.792 119.388 120.200 -0.033 0.000 2.085 51 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 51 E C 2.044 178.610 176.600 -0.056 0.000 0.994 51 E CA 1.904 58.278 56.400 -0.043 0.000 0.801 51 E CB -0.147 29.550 29.700 -0.006 0.000 0.743 51 E HN 0.824 nan 8.360 nan 0.000 0.453 52 T N -2.439 112.066 114.554 -0.081 0.000 3.107 52 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 52 T C 1.770 176.381 174.700 -0.147 0.000 1.096 52 T CA 0.348 62.389 62.100 -0.099 0.000 1.012 52 T CB 0.400 69.212 68.868 -0.093 0.000 0.977 52 T HN 0.139 nan 8.240 nan 0.000 0.527 53 A N 2.749 125.454 122.820 -0.192 0.000 1.869 53 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 53 A C 2.365 179.881 177.584 -0.113 0.000 1.203 53 A CA 2.200 54.111 52.037 -0.210 0.000 0.638 53 A CB -0.885 18.023 19.000 -0.154 0.000 0.831 53 A HN 0.553 nan 8.150 nan 0.000 0.450 54 K N -0.086 120.271 120.400 -0.071 0.000 2.026 54 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 54 K C 2.114 178.688 176.600 -0.043 0.000 1.048 54 K CA 1.749 58.010 56.287 -0.043 0.000 0.929 54 K CB -0.210 32.273 32.500 -0.030 0.000 0.713 54 K HN 0.802 nan 8.250 nan 0.000 0.439 55 E N 0.055 120.226 120.200 -0.049 0.000 2.274 55 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 55 E C 1.370 177.943 176.600 -0.045 0.000 0.996 55 E CA 0.664 57.040 56.400 -0.040 0.000 0.840 55 E CB -0.025 29.654 29.700 -0.035 0.000 0.772 55 E HN 0.248 nan 8.360 nan 0.000 0.491 56 R N 0.084 120.544 120.500 -0.066 0.000 2.313 56 R HA 0.109 4.449 4.340 -0.000 0.000 0.199 56 R C 1.011 177.282 176.300 -0.047 0.000 0.958 56 R CA 0.510 56.572 56.100 -0.064 0.000 1.047 56 R CB 0.390 30.631 30.300 -0.098 0.000 0.955 56 R HN 0.443 nan 8.270 nan 0.000 0.481 57 G N 0.584 109.361 108.800 -0.038 0.000 2.195 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.224 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.224 57 G C 0.156 175.049 174.900 -0.012 0.000 0.990 57 G CA -0.547 44.541 45.100 -0.021 0.000 0.639 57 G HN 0.133 nan 8.290 nan 0.000 0.514 58 L N 0.398 121.608 121.223 -0.021 0.000 2.456 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 58 L C 1.516 178.393 176.870 0.012 0.000 1.189 58 L CA -0.080 54.761 54.840 0.002 0.000 0.846 58 L CB 0.632 42.685 42.059 -0.009 0.000 1.111 58 L HN -0.022 nan 8.230 nan 0.000 0.475 59 K N 1.820 122.238 120.400 0.030 0.000 2.399 59 K HA 0.296 4.616 4.320 -0.000 0.000 0.196 59 K C -0.255 176.375 176.600 0.049 0.000 1.117 59 K CA 0.425 56.732 56.287 0.033 0.000 0.965 59 K CB 1.002 33.522 32.500 0.032 0.000 0.983 59 K HN 0.363 nan 8.250 nan 0.000 0.531 60 V N 2.103 122.056 119.914 0.065 0.000 2.888 60 V HA 0.452 4.571 4.120 -0.000 0.000 0.309 60 V C -0.705 175.451 176.094 0.102 0.000 1.114 60 V CA -0.876 61.475 62.300 0.086 0.000 0.940 60 V CB 2.789 34.667 31.823 0.092 0.000 1.021 60 V HN -0.031 nan 8.190 nan 0.000 0.426 61 I N 4.488 125.126 120.570 0.114 0.000 2.433 61 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 61 I C -0.859 175.324 176.117 0.111 0.000 1.001 61 I CA -0.496 60.885 61.300 0.135 0.000 1.119 61 I CB 1.935 40.032 38.000 0.163 0.000 1.289 61 I HN 0.429 nan 8.210 nan 0.000 0.438 62 I N 5.723 126.349 120.570 0.093 0.000 2.355 62 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 62 I C 0.050 176.197 176.117 0.050 0.000 0.999 62 I CA -0.372 60.966 61.300 0.063 0.000 1.163 62 I CB 1.613 39.625 38.000 0.020 0.000 1.316 62 I HN 0.589 nan 8.210 nan 0.000 0.454 63 A N 4.805 127.654 122.820 0.049 0.000 2.331 63 A HA 0.855 5.175 4.320 -0.000 0.000 0.320 63 A C -0.079 177.524 177.584 0.031 0.000 1.138 63 A CA -0.535 51.519 52.037 0.028 0.000 0.790 63 A CB 1.340 20.355 19.000 0.025 0.000 1.206 63 A HN 0.786 nan 8.150 nan 0.000 0.470 64 G N 0.337 109.150 108.800 0.022 0.000 2.461 64 G HA2 0.812 4.772 3.960 -0.000 0.000 0.323 64 G HA3 0.812 4.772 3.960 -0.000 0.000 0.323 64 G C -0.461 174.449 174.900 0.016 0.000 1.229 64 G CA 0.098 45.213 45.100 0.025 0.000 0.941 64 G HN 1.772 nan 8.290 nan 0.000 0.477 65 A N 0.491 123.321 122.820 0.016 0.000 2.601 65 A HA 0.977 5.297 4.320 -0.000 0.000 0.291 65 A C -0.190 177.400 177.584 0.011 0.000 1.075 65 A CA -0.075 51.967 52.037 0.008 0.000 0.671 65 A CB 1.408 20.404 19.000 -0.006 0.000 1.277 65 A HN 1.846 nan 8.150 nan 0.000 0.417 66 G N -1.451 107.353 108.800 0.007 0.000 2.730 66 G HA2 0.812 4.772 3.960 -0.000 0.000 0.289 66 G HA3 0.812 4.772 3.960 -0.000 0.000 0.289 66 G C 0.599 175.496 174.900 -0.004 0.000 1.341 66 G CA 0.323 45.426 45.100 0.006 0.000 0.932 66 G HN 2.467 nan 8.290 nan 0.000 0.481 67 G N -0.129 108.668 108.800 -0.005 0.000 2.556 67 G HA2 0.220 4.180 3.960 -0.000 0.000 0.283 67 G HA3 0.220 4.180 3.960 -0.000 0.000 0.283 67 G C 0.914 175.800 174.900 -0.023 0.000 1.177 67 G CA 0.674 45.765 45.100 -0.015 0.000 0.978 67 G HN 2.176 nan 8.290 nan 0.000 0.554 68 A N 0.706 123.487 122.820 -0.065 0.000 2.785 68 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 68 A C 0.856 178.280 177.584 -0.266 0.000 1.597 68 A CA 1.474 53.435 52.037 -0.127 0.000 1.283 68 A CB -0.923 17.956 19.000 -0.202 0.000 1.088 68 A HN 2.341 nan 8.150 nan 0.000 0.568 69 A N 2.447 125.239 122.820 -0.046 0.000 2.391 69 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 69 A C 0.466 178.138 177.584 0.147 0.000 1.381 69 A CA -0.375 51.662 52.037 0.001 0.000 0.998 69 A CB -0.421 18.597 19.000 0.030 0.000 1.147 69 A HN 0.924 nan 8.150 nan 0.000 0.545 70 H N 2.100 121.193 119.070 0.037 0.000 2.750 70 H HA 0.025 4.581 4.556 -0.000 0.000 0.263 70 H C 1.695 177.001 175.328 -0.037 0.000 0.964 70 H CA 0.123 56.179 56.048 0.013 0.000 1.205 70 H CB 0.453 30.248 29.762 0.056 0.000 1.454 70 H HN 0.627 nan 8.280 nan 0.000 0.503 71 L N 2.515 123.755 121.223 0.030 0.000 1.989 71 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 71 L C -0.930 175.957 176.870 0.028 0.000 1.071 71 L CA 1.888 56.726 54.840 -0.004 0.000 0.749 71 L CB -0.908 41.126 42.059 -0.042 0.000 0.890 71 L HN 0.061 nan 8.230 nan 0.000 0.431 72 P HA -0.058 nan 4.420 nan 0.000 0.215 72 P C 0.780 178.100 177.300 0.034 0.000 1.157 72 P CA 1.463 64.585 63.100 0.037 0.000 0.868 72 P CB -0.423 31.300 31.700 0.038 0.000 0.788 76 A N 0.558 123.376 122.820 -0.003 0.000 1.972 76 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 76 A C 2.097 179.658 177.584 -0.038 0.000 1.169 76 A CA 2.464 54.496 52.037 -0.010 0.000 0.635 76 A CB -0.495 18.505 19.000 0.000 0.000 0.810 76 A HN 1.004 nan 8.150 nan 0.000 0.446 77 A N -1.438 121.346 122.820 -0.059 0.000 2.121 77 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 77 A C 1.819 179.317 177.584 -0.142 0.000 1.154 77 A CA 1.417 53.403 52.037 -0.085 0.000 0.679 77 A CB -0.062 18.890 19.000 -0.079 0.000 0.795 77 A HN 0.255 nan 8.150 nan 0.000 0.458 78 K N -0.959 119.332 120.400 -0.182 0.000 2.402 78 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 78 K C -0.086 176.432 176.600 -0.136 0.000 1.056 78 K CA 0.317 56.458 56.287 -0.244 0.000 1.069 78 K CB 0.626 32.848 32.500 -0.464 0.000 0.888 78 K HN 0.336 nan 8.250 nan 0.000 0.546 79 T N -0.218 114.289 114.554 -0.078 0.000 2.906 79 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 79 T C 0.828 175.511 174.700 -0.028 0.000 1.061 79 T CA -0.359 61.715 62.100 -0.043 0.000 1.000 79 T CB 1.606 70.464 68.868 -0.017 0.000 1.103 79 T HN 0.165 nan 8.240 nan 0.000 0.486 80 T N 1.839 116.381 114.554 -0.020 0.000 3.100 80 T HA 0.321 4.671 4.350 -0.000 0.000 0.253 80 T C 1.020 175.723 174.700 0.005 0.000 1.118 80 T CA -0.019 62.076 62.100 -0.009 0.000 1.058 80 T CB -0.423 68.439 68.868 -0.009 0.000 0.953 80 T HN 0.439 nan 8.240 nan 0.000 0.515 81 L N 2.372 123.602 121.223 0.010 0.000 2.467 81 L HA 0.311 4.651 4.340 -0.000 0.000 0.270 81 L C -1.875 175.021 176.870 0.043 0.000 1.205 81 L CA -2.213 52.643 54.840 0.027 0.000 0.828 81 L CB -0.075 42.003 42.059 0.031 0.000 1.101 81 L HN 0.021 nan 8.230 nan 0.000 0.479 82 P HA 0.046 nan 4.420 nan 0.000 0.267 82 P C -0.851 176.507 177.300 0.098 0.000 1.205 82 P CA 0.024 63.178 63.100 0.090 0.000 0.765 82 P CB 0.693 32.469 31.700 0.128 0.000 0.828 83 V N 5.222 125.189 119.914 0.088 0.000 2.417 83 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 83 V C 0.412 176.569 176.094 0.105 0.000 1.024 83 V CA -0.644 61.709 62.300 0.089 0.000 0.861 83 V CB 1.456 33.315 31.823 0.060 0.000 0.985 83 V HN 0.333 nan 8.190 nan 0.000 0.436 84 L N 4.294 125.599 121.223 0.138 0.000 2.307 84 L HA 0.773 5.113 4.340 -0.000 0.000 0.284 84 L C 0.664 177.631 176.870 0.161 0.000 1.023 84 L CA -0.429 54.532 54.840 0.203 0.000 0.810 84 L CB 1.573 43.797 42.059 0.274 0.000 1.231 84 L HN 0.733 nan 8.230 nan 0.000 0.423 85 G N 2.402 111.301 108.800 0.164 0.000 2.370 85 G HA2 0.546 4.506 3.960 -0.000 0.000 0.317 85 G HA3 0.546 4.506 3.960 -0.000 0.000 0.317 85 G C -0.775 174.214 174.900 0.147 0.000 1.162 85 G CA -0.312 44.850 45.100 0.104 0.000 0.922 85 G HN 0.306 nan 8.290 nan 0.000 0.454 86 V N 4.835 124.810 119.914 0.101 0.000 2.328 86 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 86 V C -2.108 174.016 176.094 0.050 0.000 1.021 86 V CA -1.787 60.564 62.300 0.086 0.000 0.838 86 V CB 1.800 33.650 31.823 0.046 0.000 0.999 86 V HN 0.581 nan 8.190 nan 0.000 0.447 87 P HA 0.171 nan 4.420 nan 0.000 0.276 87 P C -0.335 176.977 177.300 0.020 0.000 1.264 87 P CA 0.068 63.184 63.100 0.027 0.000 0.769 87 P CB 0.708 32.420 31.700 0.021 0.000 0.840 88 V N 4.794 124.718 119.914 0.016 0.000 2.546 88 V HA 0.143 4.263 4.120 -0.000 0.000 0.284 88 V C 0.990 177.089 176.094 0.008 0.000 1.050 88 V CA -0.545 61.761 62.300 0.011 0.000 0.981 88 V CB 0.834 32.665 31.823 0.013 0.000 0.990 88 V HN 0.463 nan 8.190 nan 0.000 0.474 89 K N 3.407 123.809 120.400 0.004 0.000 2.416 89 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 89 K C 0.310 176.912 176.600 0.004 0.000 1.037 89 K CA -0.085 56.204 56.287 0.003 0.000 0.995 89 K CB 0.416 32.916 32.500 0.000 0.000 0.938 89 K HN 0.901 nan 8.250 nan 0.000 0.475 90 S N 2.010 117.712 115.700 0.004 0.000 2.541 90 S HA 0.102 4.572 4.470 -0.000 0.000 0.283 90 S C 1.108 175.710 174.600 0.002 0.000 1.196 90 S CA -0.482 57.720 58.200 0.003 0.000 1.062 90 S CB 1.767 64.969 63.200 0.002 0.000 1.009 90 S HN 0.683 nan 8.310 nan 0.000 0.502 91 S N 1.747 117.448 115.700 0.002 0.000 2.383 91 S HA -0.175 4.294 4.470 -0.000 0.000 0.227 91 S C 1.900 176.501 174.600 0.001 0.000 1.026 91 S CA 1.417 59.618 58.200 0.002 0.000 0.981 91 S CB -1.536 61.666 63.200 0.002 0.000 0.818 91 S HN 0.994 nan 8.310 nan 0.000 0.472 92 T N 0.509 115.063 114.554 0.000 0.000 2.770 92 T HA 0.211 4.561 4.350 -0.000 0.000 0.258 92 T C 1.442 176.142 174.700 0.001 0.000 1.039 92 T CA 0.622 62.722 62.100 -0.000 0.000 1.143 92 T CB -0.589 68.278 68.868 -0.001 0.000 0.866 92 T HN 0.381 nan 8.240 nan 0.000 0.428 93 L N 1.258 122.481 121.223 0.001 0.000 2.965 93 L HA 0.381 4.721 4.340 -0.000 0.000 0.254 93 L C -0.048 176.824 176.870 0.002 0.000 1.220 93 L CA -0.355 54.486 54.840 0.002 0.000 1.023 93 L CB -0.357 41.703 42.059 0.002 0.000 1.355 93 L HN 0.222 nan 8.230 nan 0.000 0.545 94 N N 1.431 120.133 118.700 0.002 0.000 2.710 94 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 94 N C 1.191 176.703 175.510 0.003 0.000 1.059 94 N CA 1.153 54.205 53.050 0.002 0.000 0.720 94 N CB -1.203 37.286 38.487 0.002 0.000 0.983 94 N HN 0.684 nan 8.380 nan 0.000 0.544 95 G N -1.063 107.740 108.800 0.004 0.000 2.162 95 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.260 95 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.260 95 G C 0.884 175.788 174.900 0.006 0.000 0.976 95 G CA 0.847 45.950 45.100 0.006 0.000 0.655 95 G HN 0.550 nan 8.290 nan 0.000 0.533 96 Q N 0.113 119.917 119.800 0.005 0.000 2.079 96 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 96 Q C 2.416 178.420 176.000 0.008 0.000 0.974 96 Q CA 1.805 57.611 55.803 0.005 0.000 0.840 96 Q CB -0.199 28.541 28.738 0.004 0.000 0.898 96 Q HN 0.771 nan 8.270 nan 0.000 0.430 97 D N 0.337 120.743 120.400 0.009 0.000 2.092 97 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 97 D C 1.807 178.118 176.300 0.020 0.000 0.994 97 D CA 1.742 55.751 54.000 0.015 0.000 0.828 97 D CB -0.690 40.116 40.800 0.011 0.000 0.963 97 D HN -0.005 nan 8.370 nan 0.000 0.450 98 S N 0.517 116.226 115.700 0.015 0.000 2.365 98 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 98 S C 1.870 176.481 174.600 0.020 0.000 1.039 98 S CA 1.200 59.411 58.200 0.018 0.000 1.033 98 S CB -0.641 62.568 63.200 0.014 0.000 0.887 98 S HN 0.288 nan 8.310 nan 0.000 0.447 99 L N 1.832 123.063 121.223 0.012 0.000 1.989 99 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 99 L C 2.075 178.947 176.870 0.003 0.000 1.071 99 L CA 1.673 56.515 54.840 0.004 0.000 0.749 99 L CB -0.698 41.360 42.059 -0.002 0.000 0.890 99 L HN 0.290 nan 8.230 nan 0.000 0.431 100 L N -1.225 120.003 121.223 0.009 0.000 2.083 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 100 L C 2.414 179.299 176.870 0.024 0.000 1.083 100 L CA 1.238 56.084 54.840 0.010 0.000 0.752 100 L CB -0.652 41.414 42.059 0.012 0.000 0.899 100 L HN 0.241 nan 8.230 nan 0.000 0.433 101 S N -0.262 115.465 115.700 0.045 0.000 2.447 101 S HA -0.029 4.440 4.470 -0.000 0.000 0.233 101 S C 1.840 176.486 174.600 0.078 0.000 1.006 101 S CA 1.028 59.279 58.200 0.086 0.000 0.957 101 S CB -0.016 63.256 63.200 0.120 0.000 0.773 101 S HN 0.309 nan 8.310 nan 0.000 0.507 102 I N -0.777 119.818 120.570 0.042 0.000 2.947 102 I HA 0.072 4.241 4.170 -0.000 0.000 0.263 102 I C 2.102 178.214 176.117 -0.007 0.000 1.130 102 I CA 0.379 61.694 61.300 0.024 0.000 1.448 102 I CB -0.093 37.917 38.000 0.017 0.000 1.222 102 I HN 0.102 nan 8.210 nan 0.000 0.453 103 V N 0.544 120.444 119.914 -0.023 0.000 2.591 103 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 103 V C 1.349 177.419 176.094 -0.040 0.000 1.053 103 V CA 1.102 63.371 62.300 -0.051 0.000 1.068 103 V CB -0.155 31.630 31.823 -0.065 0.000 0.689 103 V HN 0.279 nan 8.190 nan 0.000 0.462 107 A N 0.382 123.193 122.820 -0.015 0.000 2.565 107 A HA 0.455 4.775 4.320 -0.000 0.000 0.237 107 A C 1.309 178.885 177.584 -0.013 0.000 1.053 107 A CA 1.668 53.696 52.037 -0.014 0.000 0.755 107 A CB -0.758 18.235 19.000 -0.011 0.000 0.980 107 A HN 1.464 nan 8.150 nan 0.000 0.506 108 G N 0.753 109.546 108.800 -0.012 0.000 2.541 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.201 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.201 108 G C -0.100 174.792 174.900 -0.013 0.000 1.026 108 G CA 0.091 45.185 45.100 -0.011 0.000 0.687 108 G HN 0.929 nan 8.290 nan 0.000 0.492 109 I N 3.101 123.662 120.570 -0.015 0.000 2.542 109 I HA 0.360 4.529 4.170 -0.000 0.000 0.278 109 I C -2.357 173.750 176.117 -0.016 0.000 1.069 109 I CA -2.060 59.231 61.300 -0.016 0.000 1.100 109 I CB 1.036 39.025 38.000 -0.018 0.000 1.204 109 I HN 0.028 nan 8.210 nan 0.000 0.470 110 P HA 0.473 nan 4.420 nan 0.000 0.282 110 P C -0.675 176.612 177.300 -0.021 0.000 1.249 110 P CA -0.399 62.688 63.100 -0.022 0.000 0.806 110 P CB 2.133 33.822 31.700 -0.018 0.000 0.984 111 V N 1.529 121.421 119.914 -0.037 0.000 2.483 111 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 111 V C 0.200 176.232 176.094 -0.103 0.000 1.027 111 V CA -1.003 61.273 62.300 -0.040 0.000 0.855 111 V CB 1.519 33.329 31.823 -0.023 0.000 0.995 111 V HN 0.793 nan 8.190 nan 0.000 0.424 112 A N 3.798 126.542 122.820 -0.127 0.000 2.396 112 A HA 0.588 4.908 4.320 -0.000 0.000 0.279 112 A C 0.489 177.802 177.584 -0.451 0.000 1.165 112 A CA 0.080 51.918 52.037 -0.333 0.000 0.824 112 A CB -0.164 18.619 19.000 -0.361 0.000 1.100 112 A HN 0.764 nan 8.150 nan 0.000 0.516 113 T N 3.233 117.436 114.554 -0.584 0.000 2.829 113 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 113 T C -0.461 173.755 174.700 -0.806 0.000 0.990 113 T CA 0.123 61.942 62.100 -0.468 0.000 1.028 113 T CB 0.435 69.160 68.868 -0.237 0.000 0.951 113 T HN 0.382 nan 8.240 nan 0.000 0.460 114 F N 0.694 120.581 119.950 -0.105 0.000 2.631 114 F HA 0.713 5.239 4.527 -0.000 0.000 0.350 114 F C 0.899 176.665 175.800 -0.056 0.000 1.080 114 F CA -1.476 56.470 58.000 -0.091 0.000 1.026 114 F CB 0.578 39.521 39.000 -0.095 0.000 1.347 114 F HN 0.607 nan 8.300 nan 0.000 0.501 115 A N 0.645 123.563 122.820 0.164 0.000 2.507 115 A HA 0.285 4.604 4.320 -0.000 0.000 0.235 115 A C -0.089 177.530 177.584 0.059 0.000 1.070 115 A CA -0.288 51.794 52.037 0.076 0.000 0.768 115 A CB -0.420 18.619 19.000 0.066 0.000 1.011 115 A HN 0.597 nan 8.150 nan 0.000 0.502 116 I N 1.876 122.465 120.570 0.031 0.000 2.668 116 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 116 I C 1.221 177.348 176.117 0.016 0.000 1.168 116 I CA 1.728 63.041 61.300 0.022 0.000 1.424 116 I CB -0.593 37.414 38.000 0.012 0.000 1.377 116 I HN 1.151 nan 8.210 nan 0.000 0.560 120 G N 0.537 109.348 108.800 0.019 0.000 2.408 120 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 120 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 120 G C 1.669 176.538 174.900 -0.052 0.000 1.150 120 G CA 1.872 47.002 45.100 0.049 0.000 0.776 120 G HN 1.265 nan 8.290 nan 0.000 0.542 121 A N 1.012 123.794 122.820 -0.064 0.000 1.883 121 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 121 A C 2.305 179.790 177.584 -0.165 0.000 1.186 121 A CA 2.082 54.053 52.037 -0.110 0.000 0.624 121 A CB -0.414 18.524 19.000 -0.103 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.444 122 K N -0.452 119.864 120.400 -0.139 0.000 2.032 122 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 122 K C 1.802 178.277 176.600 -0.208 0.000 1.048 122 K CA 1.513 57.710 56.287 -0.150 0.000 0.927 122 K CB -0.239 32.212 32.500 -0.081 0.000 0.712 122 K HN 0.377 nan 8.250 nan 0.000 0.441 123 N N 0.704 119.278 118.700 -0.209 0.000 2.244 123 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 123 N C 1.616 176.737 175.510 -0.648 0.000 1.016 123 N CA 1.104 53.981 53.050 -0.289 0.000 0.866 123 N CB -0.260 38.152 38.487 -0.124 0.000 0.980 123 N HN 0.194 nan 8.380 nan 0.000 0.430 124 A N 1.131 123.481 122.820 -0.784 0.000 1.883 124 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 124 A C 2.385 179.739 177.584 -0.384 0.000 1.186 124 A CA 2.165 53.717 52.037 -0.807 0.000 0.624 124 A CB -0.971 17.776 19.000 -0.421 0.000 0.822 124 A HN 0.315 nan 8.150 nan 0.000 0.444 125 A N -0.490 122.155 122.820 -0.293 0.000 1.877 125 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 125 A C 2.196 179.651 177.584 -0.215 0.000 1.186 125 A CA 1.609 53.510 52.037 -0.226 0.000 0.620 125 A CB -0.643 18.212 19.000 -0.242 0.000 0.822 125 A HN 0.480 nan 8.150 nan 0.000 0.443 126 L N -2.382 118.685 121.223 -0.259 0.000 2.141 126 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 126 L C 2.425 179.219 176.870 -0.127 0.000 1.094 126 L CA 1.209 55.898 54.840 -0.252 0.000 0.763 126 L CB -0.393 41.491 42.059 -0.293 0.000 0.908 126 L HN 0.509 nan 8.230 nan 0.000 0.437 127 F N 0.517 120.314 119.950 -0.256 0.000 2.206 127 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 127 F C 2.417 178.170 175.800 -0.079 0.000 1.090 127 F CA 1.040 58.961 58.000 -0.131 0.000 1.323 127 F CB -0.062 38.865 39.000 -0.121 0.000 1.028 127 F HN -0.005 nan 8.300 nan 0.000 0.492 128 A N 0.438 123.278 122.820 0.033 0.000 1.902 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 128 A C 2.401 179.936 177.584 -0.082 0.000 1.181 128 A CA 1.707 53.742 52.037 -0.003 0.000 0.623 128 A CB -1.544 17.457 19.000 0.002 0.000 0.818 128 A HN 0.453 nan 8.150 nan 0.000 0.443 129 A N 0.359 123.116 122.820 -0.105 0.000 1.940 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 129 A C 2.503 180.012 177.584 -0.125 0.000 1.176 129 A CA 2.501 54.476 52.037 -0.105 0.000 0.631 129 A CB -0.959 17.967 19.000 -0.124 0.000 0.814 129 A HN 1.052 nan 8.150 nan 0.000 0.446 130 S N -0.195 115.386 115.700 -0.198 0.000 2.406 130 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 130 S C 1.843 176.292 174.600 -0.251 0.000 1.020 130 S CA 1.143 59.203 58.200 -0.233 0.000 0.965 130 S CB -0.696 62.317 63.200 -0.312 0.000 0.798 130 S HN 0.492 nan 8.310 nan 0.000 0.488 131 I N 1.284 121.678 120.570 -0.295 0.000 2.179 131 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 131 I C 2.058 178.134 176.117 -0.068 0.000 1.088 131 I CA 1.317 62.509 61.300 -0.181 0.000 1.357 131 I CB -0.310 37.620 38.000 -0.116 0.000 1.051 131 I HN 0.286 nan 8.210 nan 0.000 0.409 132 L N 0.450 121.644 121.223 -0.049 0.000 2.558 132 L HA -0.046 4.294 4.340 -0.000 0.000 0.225 132 L C 2.540 179.417 176.870 0.011 0.000 1.128 132 L CA 0.177 55.015 54.840 -0.003 0.000 0.868 132 L CB -0.439 41.618 42.059 -0.004 0.000 1.006 132 L HN 0.372 nan 8.230 nan 0.000 0.454 133 Q N -0.367 119.433 119.800 0.001 0.000 2.119 133 Q HA -0.279 4.061 4.340 -0.000 0.000 0.201 133 Q C 2.077 178.101 176.000 0.039 0.000 0.972 133 Q CA 1.575 57.383 55.803 0.008 0.000 0.847 133 Q CB -0.661 28.073 28.738 -0.007 0.000 0.903 133 Q HN 0.530 nan 8.270 nan 0.000 0.433 134 H N 0.274 119.321 119.070 -0.038 0.000 2.431 134 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 134 H C 1.217 176.533 175.328 -0.020 0.000 1.115 134 H CA 1.882 57.913 56.048 -0.028 0.000 1.277 134 H CB 0.299 30.042 29.762 -0.032 0.000 1.372 134 H HN 0.385 nan 8.280 nan 0.000 0.516 135 T N -0.434 114.104 114.554 -0.027 0.000 2.896 135 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 135 T C 0.239 174.899 174.700 -0.067 0.000 1.050 135 T CA 0.981 63.044 62.100 -0.061 0.000 1.140 135 T CB 0.022 68.894 68.868 0.005 0.000 0.877 135 T HN 0.314 nan 8.240 nan 0.000 0.457 136 D N 0.025 120.399 120.400 -0.042 0.000 2.788 136 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 136 D C 0.698 176.982 176.300 -0.026 0.000 1.236 136 D CA -0.552 53.429 54.000 -0.032 0.000 0.898 136 D CB 0.965 41.756 40.800 -0.015 0.000 1.401 136 D HN -0.150 nan 8.370 nan 0.000 0.549 137 I N 2.870 123.422 120.570 -0.029 0.000 2.454 137 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 137 I C 1.756 177.868 176.117 -0.008 0.000 1.156 137 I CA 0.615 61.903 61.300 -0.020 0.000 1.433 137 I CB -1.021 36.967 38.000 -0.021 0.000 1.082 137 I HN 0.398 nan 8.210 nan 0.000 0.432 138 N N 1.216 119.912 118.700 -0.006 0.000 2.166 138 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 138 N C 1.994 177.507 175.510 0.005 0.000 1.019 138 N CA 1.176 54.227 53.050 0.002 0.000 0.856 138 N CB -0.198 38.290 38.487 0.003 0.000 0.993 138 N HN 0.374 nan 8.380 nan 0.000 0.426 139 I N 0.846 121.416 120.570 0.000 0.000 2.252 139 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 139 I C 2.286 178.401 176.117 -0.002 0.000 1.102 139 I CA 0.783 62.082 61.300 -0.002 0.000 1.385 139 I CB -0.285 37.711 38.000 -0.006 0.000 1.064 139 I HN 0.042 nan 8.210 nan 0.000 0.414 140 A N 0.805 123.624 122.820 -0.002 0.000 1.902 140 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 140 A C 2.357 179.948 177.584 0.012 0.000 1.181 140 A CA 1.866 53.905 52.037 0.003 0.000 0.623 140 A CB -0.519 18.483 19.000 0.004 0.000 0.818 140 A HN 0.290 nan 8.150 nan 0.000 0.443 141 K N -0.466 119.941 120.400 0.012 0.000 2.009 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 141 K C 2.201 178.820 176.600 0.031 0.000 1.049 141 K CA 1.432 57.731 56.287 0.019 0.000 0.929 141 K CB -0.340 32.169 32.500 0.015 0.000 0.714 141 K HN 0.406 nan 8.250 nan 0.000 0.440 142 A N 0.759 123.597 122.820 0.030 0.000 1.933 142 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 142 A C 2.018 179.645 177.584 0.071 0.000 1.175 142 A CA 1.302 53.367 52.037 0.047 0.000 0.628 142 A CB -0.557 18.464 19.000 0.035 0.000 0.814 142 A HN 0.361 nan 8.150 nan 0.000 0.444 143 L N -0.250 120.996 121.223 0.038 0.000 2.056 143 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 143 L C 2.667 179.595 176.870 0.097 0.000 1.078 143 L CA 2.139 57.004 54.840 0.041 0.000 0.749 143 L CB -0.806 41.245 42.059 -0.014 0.000 0.901 143 L HN 0.330 nan 8.230 nan 0.000 0.433 144 A N -0.781 122.078 122.820 0.065 0.000 1.908 144 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 144 A C 2.254 179.884 177.584 0.077 0.000 1.181 144 A CA 1.789 53.864 52.037 0.064 0.000 0.627 144 A CB -0.698 18.326 19.000 0.039 0.000 0.818 144 A HN 0.546 nan 8.150 nan 0.000 0.445 145 E N -0.747 119.501 120.200 0.079 0.000 2.072 145 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 145 E C 1.617 178.269 176.600 0.086 0.000 0.985 145 E CA 1.284 57.724 56.400 0.068 0.000 0.801 145 E CB -0.529 29.205 29.700 0.057 0.000 0.750 145 E HN 0.544 nan 8.360 nan 0.000 0.452 146 F N 1.172 121.120 119.950 -0.003 0.000 2.095 146 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 146 F C 2.186 177.986 175.800 0.000 0.000 1.104 146 F CA 1.883 59.879 58.000 -0.007 0.000 1.232 146 F CB -0.088 38.904 39.000 -0.014 0.000 0.987 146 F HN -0.051 nan 8.300 nan 0.000 0.475 147 R N 0.084 120.717 120.500 0.222 0.000 2.066 147 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 147 R C 2.488 178.799 176.300 0.017 0.000 1.131 147 R CA 1.183 57.362 56.100 0.132 0.000 0.955 147 R CB -0.997 29.387 30.300 0.142 0.000 0.851 147 R HN 0.406 nan 8.270 nan 0.000 0.432 148 A N 1.274 124.106 122.820 0.020 0.000 1.917 148 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 148 A C 2.049 179.618 177.584 -0.026 0.000 1.182 148 A CA 1.817 53.856 52.037 0.003 0.000 0.633 148 A CB -0.503 18.504 19.000 0.012 0.000 0.819 148 A HN 0.451 nan 8.150 nan 0.000 0.448 149 E N -0.023 120.133 120.200 -0.073 0.000 2.051 149 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 149 E C 2.294 178.830 176.600 -0.107 0.000 0.991 149 E CA 1.475 57.813 56.400 -0.103 0.000 0.799 149 E CB -0.244 29.357 29.700 -0.165 0.000 0.748 149 E HN 0.880 nan 8.360 nan 0.000 0.449 150 Q N -0.489 119.197 119.800 -0.189 0.000 2.167 150 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 150 Q C 1.899 177.909 176.000 0.017 0.000 0.970 150 Q CA 1.743 57.475 55.803 -0.119 0.000 0.855 150 Q CB -0.233 28.397 28.738 -0.180 0.000 0.911 150 Q HN 0.100 nan 8.270 nan 0.000 0.438 151 T N 0.969 115.528 114.554 0.008 0.000 2.737 151 T HA -0.110 4.239 4.350 -0.000 0.000 0.265 151 T C 1.746 176.466 174.700 0.033 0.000 1.038 151 T CA 1.349 63.465 62.100 0.027 0.000 1.144 151 T CB -0.183 68.697 68.868 0.020 0.000 0.866 151 T HN 0.342 nan 8.240 nan 0.000 0.434 152 R N -0.076 120.445 120.500 0.034 0.000 2.091 152 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 152 R C 2.153 178.491 176.300 0.063 0.000 1.136 152 R CA 1.447 57.569 56.100 0.037 0.000 0.959 152 R CB -0.516 29.805 30.300 0.035 0.000 0.856 152 R HN 0.332 nan 8.270 nan 0.000 0.437 153 F N 0.327 120.245 119.950 -0.053 0.000 2.161 153 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 153 F C 1.848 177.627 175.800 -0.035 0.000 1.089 153 F CA 1.413 59.385 58.000 -0.048 0.000 1.282 153 F CB -0.179 38.784 39.000 -0.063 0.000 1.010 153 F HN -0.160 nan 8.300 nan 0.000 0.485 154 V N 0.128 120.028 119.914 -0.023 0.000 2.346 154 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 154 V C 2.434 178.461 176.094 -0.112 0.000 1.037 154 V CA 1.620 63.860 62.300 -0.100 0.000 1.029 154 V CB -0.665 31.154 31.823 -0.008 0.000 0.663 154 V HN 0.294 nan 8.190 nan 0.000 0.454 155 L N -0.195 120.992 121.223 -0.061 0.000 2.191 155 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 155 L C 2.348 179.174 176.870 -0.075 0.000 1.103 155 L CA 1.539 56.347 54.840 -0.054 0.000 0.769 155 L CB -0.481 41.563 42.059 -0.026 0.000 0.908 155 L HN 0.425 nan 8.230 nan 0.000 0.438 156 E N -0.481 119.659 120.200 -0.101 0.000 2.447 156 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 156 E C 0.201 176.704 176.600 -0.161 0.000 1.028 156 E CA 0.056 56.394 56.400 -0.104 0.000 0.876 156 E CB 0.330 29.986 29.700 -0.073 0.000 0.885 156 E HN 0.416 nan 8.360 nan 0.000 0.500 157 N N 1.277 119.827 118.700 -0.249 0.000 2.696 157 N HA 0.095 4.835 4.740 -0.000 0.000 0.308 157 N C -1.967 173.417 175.510 -0.210 0.000 1.915 157 N CA -0.612 52.267 53.050 -0.284 0.000 0.906 157 N CB 1.175 39.332 38.487 -0.550 0.000 1.284 157 N HN 0.139 nan 8.380 nan 0.000 0.488 158 P HA -0.056 nan 4.420 nan 0.000 0.217 158 P C 0.199 177.453 177.300 -0.076 0.000 1.151 158 P CA 0.945 63.990 63.100 -0.093 0.000 0.828 158 P CB 0.405 32.065 31.700 -0.067 0.000 0.788 159 D N 1.266 121.623 120.400 -0.073 0.000 2.339 159 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 159 D C -1.208 175.058 176.300 -0.058 0.000 1.183 159 D CA -2.090 51.878 54.000 -0.054 0.000 0.859 159 D CB 0.926 41.700 40.800 -0.044 0.000 1.067 159 D HN 0.086 nan 8.370 nan 0.000 0.484 160 P HA 0.008 nan 4.420 nan 0.000 0.237 160 P C 0.063 177.347 177.300 -0.026 0.000 1.178 160 P CA 0.180 63.257 63.100 -0.038 0.000 0.766 160 P CB 0.496 32.181 31.700 -0.026 0.000 0.876 161 R N 0.269 120.755 120.500 -0.025 0.000 2.637 161 R HA 0.431 4.771 4.340 -0.000 0.000 0.269 161 R C 0.730 177.019 176.300 -0.018 0.000 1.089 161 R CA -0.174 55.916 56.100 -0.018 0.000 1.177 161 R CB 0.629 30.920 30.300 -0.016 0.000 1.091 161 R HN 0.076 nan 8.270 nan 0.000 0.540 162 E N 0.000 120.193 120.200 -0.012 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 162 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440