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 3a6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNQGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 L N 5.791 126.948 121.223 -0.110 0.000 2.513 2 L HA 0.315 4.608 4.340 -0.078 0.000 0.272 2 L C -1.928 174.947 176.870 0.009 0.000 1.187 2 L CA -1.170 53.505 54.840 -0.275 0.000 0.895 2 L CB -0.015 41.693 42.059 -0.585 0.000 1.147 2 L HN 0.133 nan 8.230 nan 0.000 0.483 3 P HA 0.156 nan 4.420 nan 0.000 0.280 3 P C 0.609 178.096 177.300 0.312 0.000 1.272 3 P CA -0.563 62.629 63.100 0.154 0.000 0.819 3 P CB 1.163 32.959 31.700 0.161 0.000 1.122 4 G N 0.488 109.468 108.800 0.300 0.000 2.469 4 G HA2 -0.247 3.666 3.960 -0.078 0.000 0.220 4 G HA3 -0.247 3.666 3.960 -0.078 0.000 0.220 4 G C 1.237 176.318 174.900 0.302 0.000 1.136 4 G CA 1.305 46.604 45.100 0.331 0.000 0.759 4 G HN 0.531 nan 8.290 nan 0.000 0.562 5 T N 0.631 115.342 114.554 0.262 0.000 2.833 5 T HA -0.133 4.170 4.350 -0.078 0.000 0.269 5 T C 1.886 176.720 174.700 0.223 0.000 1.054 5 T CA 1.097 63.365 62.100 0.280 0.000 1.135 5 T CB -0.256 68.846 68.868 0.389 0.000 0.869 5 T HN 0.342 nan 8.240 nan 0.000 0.466 6 F N 1.324 121.137 119.950 -0.229 0.000 2.134 6 F HA -0.037 4.441 4.527 -0.081 0.000 0.299 6 F C 1.611 177.152 175.800 -0.431 0.000 1.097 6 F CA 1.108 58.684 58.000 -0.707 0.000 1.264 6 F CB -0.485 37.782 39.000 -1.222 0.000 1.001 6 F HN 0.086 nan 8.300 nan 0.000 0.479 7 F N 0.954 120.873 119.950 -0.051 0.000 2.216 7 F HA -0.113 4.369 4.527 -0.074 0.000 0.300 7 F C 2.540 178.270 175.800 -0.116 0.000 1.085 7 F CA 1.657 59.590 58.000 -0.110 0.000 1.326 7 F CB -0.969 38.051 39.000 0.033 0.000 1.027 7 F HN 0.086 nan 8.300 nan 0.000 0.497 8 E N 0.450 120.710 120.200 0.100 0.000 2.077 8 E HA -0.169 4.135 4.350 -0.078 0.000 0.193 8 E C 2.314 178.910 176.600 -0.006 0.000 0.989 8 E CA 1.261 57.698 56.400 0.061 0.000 0.800 8 E CB -0.099 29.655 29.700 0.090 0.000 0.746 8 E HN 0.170 nan 8.360 nan 0.000 0.452 9 V N 1.393 121.274 119.914 -0.055 0.000 2.332 9 V HA -0.287 3.786 4.120 -0.078 0.000 0.248 9 V C 2.364 178.369 176.094 -0.148 0.000 1.055 9 V CA 1.548 63.798 62.300 -0.083 0.000 1.038 9 V CB -0.419 31.359 31.823 -0.074 0.000 0.651 9 V HN 0.387 nan 8.190 nan 0.000 0.450 10 L N -0.572 120.487 121.223 -0.273 0.000 2.265 10 L HA -0.160 4.133 4.340 -0.078 0.000 0.215 10 L C 2.328 179.161 176.870 -0.062 0.000 1.117 10 L CA 1.301 56.016 54.840 -0.208 0.000 0.782 10 L CB -0.585 41.302 42.059 -0.286 0.000 0.914 10 L HN 0.345 nan 8.230 nan 0.000 0.441 11 K N -0.212 120.170 120.400 -0.029 0.000 2.504 11 K HA 0.009 4.282 4.320 -0.078 0.000 0.195 11 K C 0.225 176.825 176.600 0.001 0.000 1.036 11 K CA 0.315 56.604 56.287 0.004 0.000 0.984 11 K CB 0.005 32.515 32.500 0.017 0.000 0.788 11 K HN 0.376 nan 8.250 nan 0.000 0.488 12 N N 0.873 119.569 118.700 -0.008 0.000 2.335 12 N HA 0.097 4.790 4.740 -0.078 0.000 0.304 12 N C -0.809 174.704 175.510 0.006 0.000 1.135 12 N CA -0.574 52.475 53.050 -0.000 0.000 0.817 12 N CB 1.776 40.265 38.487 0.003 0.000 1.294 12 N HN -0.137 nan 8.380 nan 0.000 0.497 13 Q N 0.133 119.938 119.800 0.008 0.000 2.354 13 Q HA 0.633 4.926 4.340 -0.078 0.000 0.244 13 Q C -0.227 175.816 176.000 0.071 0.000 0.969 13 Q CA -0.013 55.805 55.803 0.025 0.000 0.885 13 Q CB 0.872 29.594 28.738 -0.027 0.000 1.241 13 Q HN 0.814 nan 8.270 nan 0.000 0.461 14 G N -0.149 108.743 108.800 0.154 0.000 2.349 14 G HA2 0.384 4.297 3.960 -0.078 0.000 0.294 14 G HA3 0.384 4.297 3.960 -0.078 0.000 0.294 14 G C -1.824 173.204 174.900 0.213 0.000 1.380 14 G CA -0.504 44.694 45.100 0.162 0.000 0.811 14 G HN 0.495 nan 8.290 nan 0.000 0.519 15 V N 0.605 120.556 119.914 0.062 0.000 2.383 15 V HA 0.489 4.562 4.120 -0.078 0.000 0.275 15 V C 0.378 176.409 176.094 -0.104 0.000 1.036 15 V CA -0.592 61.631 62.300 -0.128 0.000 0.889 15 V CB 1.134 32.842 31.823 -0.191 0.000 0.985 15 V HN 0.597 nan 8.190 nan 0.000 0.459 16 V N 4.367 124.197 119.914 -0.139 0.000 2.509 16 V HA 0.741 4.814 4.120 -0.078 0.000 0.284 16 V C 0.524 176.548 176.094 -0.117 0.000 1.047 16 V CA -0.240 62.008 62.300 -0.086 0.000 0.952 16 V CB 1.532 33.321 31.823 -0.057 0.000 0.988 16 V HN 0.993 nan 8.190 nan 0.000 0.469 17 A N 5.904 128.680 122.820 -0.073 0.000 2.355 17 A HA 0.904 5.178 4.320 -0.078 0.000 0.317 17 A C -0.883 176.667 177.584 -0.055 0.000 1.094 17 A CA -0.539 51.448 52.037 -0.083 0.000 0.764 17 A CB 0.920 19.876 19.000 -0.073 0.000 1.230 17 A HN 0.747 nan 8.150 nan 0.000 0.448 18 I N 1.967 122.496 120.570 -0.068 0.000 2.468 18 I HA 0.517 4.641 4.170 -0.078 0.000 0.284 18 I C 0.302 176.391 176.117 -0.047 0.000 1.038 18 I CA -0.320 60.956 61.300 -0.040 0.000 1.083 18 I CB 1.948 39.930 38.000 -0.029 0.000 1.223 18 I HN 0.701 nan 8.210 nan 0.000 0.443 19 A N 4.550 127.357 122.820 -0.023 0.000 2.292 19 A HA 0.871 5.144 4.320 -0.078 0.000 0.319 19 A C 0.055 177.654 177.584 0.025 0.000 1.206 19 A CA -0.360 51.670 52.037 -0.012 0.000 0.835 19 A CB 0.825 19.820 19.000 -0.008 0.000 1.164 19 A HN 0.698 nan 8.150 nan 0.000 0.505 20 T N -0.326 114.259 114.554 0.052 0.000 2.907 20 T HA 0.598 4.902 4.350 -0.078 0.000 0.290 20 T C -0.446 174.301 174.700 0.079 0.000 1.066 20 T CA -0.756 61.391 62.100 0.079 0.000 1.012 20 T CB 1.381 70.320 68.868 0.118 0.000 1.184 20 T HN 0.539 nan 8.240 nan 0.000 0.522 21 Q N 0.591 120.430 119.800 0.066 0.000 2.349 21 Q HA 0.582 4.875 4.340 -0.078 0.000 0.254 21 Q C 0.209 176.240 176.000 0.052 0.000 0.980 21 Q CA -0.062 55.772 55.803 0.052 0.000 0.924 21 Q CB 0.318 29.078 28.738 0.037 0.000 1.209 21 Q HN 1.014 nan 8.270 nan 0.000 0.445 22 G N 2.533 111.363 108.800 0.050 0.000 2.537 22 G HA2 0.160 4.074 3.960 -0.078 0.000 0.297 22 G HA3 0.160 4.074 3.960 -0.078 0.000 0.297 22 G C 0.026 174.933 174.900 0.010 0.000 1.310 22 G CA -0.433 44.682 45.100 0.024 0.000 1.027 22 G HN 0.773 nan 8.290 nan 0.000 0.505 23 E N -0.991 119.206 120.200 -0.005 0.000 2.358 23 E HA -0.048 4.255 4.350 -0.078 0.000 0.195 23 E C -0.096 176.503 176.600 -0.003 0.000 1.010 23 E CA 0.675 57.072 56.400 -0.005 0.000 0.856 23 E CB 0.464 30.157 29.700 -0.012 0.000 0.795 23 E HN 0.411 nan 8.360 nan 0.000 0.504 24 D N -0.412 119.986 120.400 -0.003 0.000 2.945 24 D HA 0.282 4.875 4.640 -0.078 0.000 0.369 24 D C -0.266 176.039 176.300 0.009 0.000 1.294 24 D CA 0.239 54.240 54.000 0.000 0.000 0.778 24 D CB 0.188 40.985 40.800 -0.005 0.000 1.188 24 D HN 0.170 nan 8.370 nan 0.000 0.479 25 G N 1.240 110.049 108.800 0.016 0.000 2.434 25 G HA2 -0.048 3.865 3.960 -0.078 0.000 0.671 25 G HA3 -0.048 3.865 3.960 -0.078 0.000 0.671 25 G C -2.850 172.074 174.900 0.041 0.000 1.280 25 G CA -0.795 44.319 45.100 0.025 0.000 0.975 25 G HN 0.116 nan 8.290 nan 0.000 0.510 26 P HA 0.407 nan 4.420 nan 0.000 0.274 26 P C -0.738 176.643 177.300 0.135 0.000 1.246 26 P CA 0.147 63.289 63.100 0.070 0.000 0.795 26 P CB 1.054 32.781 31.700 0.044 0.000 1.006 27 H N -0.020 119.055 119.070 0.009 0.000 2.731 27 H HA 0.724 5.245 4.556 -0.058 0.000 0.368 27 H C -1.468 173.864 175.328 0.007 0.000 1.168 27 H CA -0.866 55.187 56.048 0.008 0.000 1.181 27 H CB 1.094 30.865 29.762 0.014 0.000 1.743 27 H HN 0.202 nan 8.280 nan 0.000 0.547 28 L N 4.887 125.762 121.223 -0.580 0.000 2.516 28 L HA 0.547 4.840 4.340 -0.078 0.000 0.267 28 L C -1.396 175.186 176.870 -0.480 0.000 0.957 28 L CA -0.591 54.029 54.840 -0.368 0.000 0.860 28 L CB 1.172 43.120 42.059 -0.185 0.000 1.265 28 L HN 0.559 nan 8.230 nan 0.000 0.403 29 V N 1.778 121.507 119.914 -0.308 0.000 3.156 29 V HA 0.779 4.852 4.120 -0.078 0.000 0.311 29 V C -0.766 175.226 176.094 -0.171 0.000 1.208 29 V CA -0.794 61.372 62.300 -0.224 0.000 1.063 29 V CB 2.377 34.113 31.823 -0.146 0.000 1.098 29 V HN 0.837 nan 8.190 nan 0.000 0.452 30 N N -0.575 118.016 118.700 -0.182 0.000 2.321 30 N HA 0.803 5.496 4.740 -0.078 0.000 0.290 30 N C -0.811 174.545 175.510 -0.256 0.000 1.212 30 N CA -0.455 52.450 53.050 -0.240 0.000 0.767 30 N CB 2.362 40.643 38.487 -0.343 0.000 1.494 30 N HN 1.053 nan 8.380 nan 0.000 0.479 31 T N -1.160 113.214 114.554 -0.300 0.000 2.654 31 T HA 0.543 4.846 4.350 -0.078 0.000 0.289 31 T C -1.781 172.609 174.700 -0.516 0.000 1.062 31 T CA -0.560 61.329 62.100 -0.353 0.000 1.041 31 T CB 0.396 69.223 68.868 -0.068 0.000 1.417 31 T HN 0.372 nan 8.240 nan 0.000 0.510 32 W N 1.690 122.803 121.300 -0.311 0.000 2.512 32 W HA 0.438 5.080 4.660 -0.030 0.000 0.335 32 W C 1.324 177.756 176.519 -0.144 0.000 1.088 32 W CA -0.737 56.413 57.345 -0.325 0.000 1.236 32 W CB 0.788 29.862 29.460 -0.644 0.000 1.307 32 W HN 0.655 nan 8.180 nan 0.000 0.567 33 N N 0.493 119.300 118.700 0.180 0.000 2.091 33 N HA -0.233 4.460 4.740 -0.078 0.000 0.193 33 N C 1.876 177.467 175.510 0.135 0.000 1.021 33 N CA 2.123 55.228 53.050 0.092 0.000 0.862 33 N CB -0.671 37.842 38.487 0.044 0.000 1.018 33 N HN 0.430 nan 8.380 nan 0.000 0.429 34 S N -0.947 114.868 115.700 0.192 0.000 2.515 34 S HA -0.028 4.396 4.470 -0.078 0.000 0.231 34 S C 1.329 176.213 174.600 0.474 0.000 0.987 34 S CA 0.339 58.687 58.200 0.246 0.000 0.936 34 S CB -0.335 62.983 63.200 0.197 0.000 0.766 34 S HN 0.247 nan 8.310 nan 0.000 0.528 35 Y N 1.576 122.029 120.300 0.255 0.000 2.517 35 Y HA 0.457 4.966 4.550 -0.069 0.000 0.281 35 Y C 0.988 177.005 175.900 0.195 0.000 1.125 35 Y CA -1.530 56.740 58.100 0.283 0.000 1.283 35 Y CB -0.521 38.038 38.460 0.166 0.000 1.042 35 Y HN 0.245 nan 8.280 nan 0.000 0.547 36 L N 1.708 123.102 121.223 0.285 0.000 2.455 36 L HA 0.090 4.383 4.340 -0.078 0.000 0.272 36 L C 0.254 177.221 176.870 0.162 0.000 1.174 36 L CA 0.015 54.961 54.840 0.176 0.000 0.869 36 L CB 0.364 42.493 42.059 0.115 0.000 1.130 36 L HN -0.118 nan 8.230 nan 0.000 0.474 37 K N 2.842 123.321 120.400 0.132 0.000 2.358 37 K HA 0.451 4.724 4.320 -0.078 0.000 0.260 37 K C -1.244 175.424 176.600 0.113 0.000 0.956 37 K CA -0.465 55.889 56.287 0.112 0.000 0.834 37 K CB 1.590 34.136 32.500 0.076 0.000 1.102 37 K HN 0.278 nan 8.250 nan 0.000 0.431 38 V N 6.416 126.424 119.914 0.156 0.000 2.370 38 V HA 0.425 4.498 4.120 -0.078 0.000 0.279 38 V C -0.131 176.045 176.094 0.137 0.000 1.029 38 V CA -0.729 61.683 62.300 0.186 0.000 0.870 38 V CB 0.778 32.819 31.823 0.362 0.000 0.984 38 V HN 0.672 nan 8.190 nan 0.000 0.451 39 L N 3.589 124.866 121.223 0.089 0.000 2.334 39 L HA 0.581 4.874 4.340 -0.078 0.000 0.270 39 L C 0.057 176.958 176.870 0.051 0.000 1.018 39 L CA -1.111 53.762 54.840 0.056 0.000 0.811 39 L CB 1.639 43.716 42.059 0.031 0.000 1.271 39 L HN 0.703 nan 8.230 nan 0.000 0.443 40 D N 0.234 120.653 120.400 0.031 0.000 2.390 40 D HA 0.181 4.774 4.640 -0.078 0.000 0.236 40 D C 0.928 177.238 176.300 0.016 0.000 1.189 40 D CA 0.384 54.397 54.000 0.022 0.000 0.887 40 D CB 0.604 41.408 40.800 0.008 0.000 1.198 40 D HN 0.787 nan 8.370 nan 0.000 0.444 41 G N 1.108 109.914 108.800 0.011 0.000 2.182 41 G HA2 -0.333 3.580 3.960 -0.078 0.000 0.248 41 G HA3 -0.333 3.580 3.960 -0.078 0.000 0.248 41 G C 0.204 175.103 174.900 -0.002 0.000 1.042 41 G CA 0.093 45.196 45.100 0.004 0.000 0.775 41 G HN 0.827 nan 8.290 nan 0.000 0.501 42 N N -1.581 117.119 118.700 -0.000 0.000 2.754 42 N HA -0.160 4.533 4.740 -0.078 0.000 0.248 42 N C 0.303 175.793 175.510 -0.032 0.000 1.093 42 N CA 1.743 54.778 53.050 -0.025 0.000 0.699 42 N CB -0.762 37.701 38.487 -0.041 0.000 1.016 42 N HN 0.883 nan 8.380 nan 0.000 0.552 43 R N 0.371 120.867 120.500 -0.006 0.000 2.338 43 R HA 0.587 4.881 4.340 -0.078 0.000 0.317 43 R C 0.259 176.564 176.300 0.009 0.000 0.968 43 R CA -0.471 55.625 56.100 -0.006 0.000 0.849 43 R CB 1.371 31.672 30.300 0.002 0.000 1.128 43 R HN 0.125 nan 8.270 nan 0.000 0.448 44 I N 3.445 124.012 120.570 -0.004 0.000 2.339 44 I HA 0.296 4.419 4.170 -0.078 0.000 0.290 44 I C -0.414 175.706 176.117 0.007 0.000 0.994 44 I CA -0.991 60.325 61.300 0.025 0.000 1.191 44 I CB 1.885 39.902 38.000 0.027 0.000 1.343 44 I HN 0.207 nan 8.210 nan 0.000 0.458 45 V N 7.186 127.114 119.914 0.023 0.000 2.459 45 V HA 0.462 4.535 4.120 -0.078 0.000 0.295 45 V C -0.085 176.016 176.094 0.012 0.000 1.029 45 V CA -0.695 61.602 62.300 -0.004 0.000 0.874 45 V CB 2.055 33.875 31.823 -0.004 0.000 0.985 45 V HN 0.391 nan 8.190 nan 0.000 0.438 46 V N 6.655 126.554 119.914 -0.025 0.000 2.540 46 V HA 0.466 4.540 4.120 -0.078 0.000 0.302 46 V C -2.322 173.752 176.094 -0.033 0.000 1.035 46 V CA -1.952 60.347 62.300 -0.002 0.000 0.873 46 V CB 2.492 34.304 31.823 -0.018 0.000 0.992 46 V HN 0.749 nan 8.190 nan 0.000 0.428 47 P HA 0.211 nan 4.420 nan 0.000 0.276 47 P C -0.841 176.491 177.300 0.052 0.000 1.235 47 P CA -0.014 62.981 63.100 -0.175 0.000 0.772 47 P CB 1.377 32.665 31.700 -0.687 0.000 0.871 48 V N 3.729 123.706 119.914 0.106 0.000 2.357 48 V HA 0.437 4.511 4.120 -0.078 0.000 0.284 48 V C 1.281 177.590 176.094 0.357 0.000 1.018 48 V CA 0.280 62.731 62.300 0.252 0.000 0.841 48 V CB 1.049 33.032 31.823 0.266 0.000 0.991 48 V HN 0.813 nan 8.190 nan 0.000 0.437 49 G N 3.116 112.202 108.800 0.476 0.000 2.789 49 G HA2 0.322 4.235 3.960 -0.078 0.000 0.207 49 G HA3 0.322 4.235 3.960 -0.078 0.000 0.207 49 G C 0.960 175.989 174.900 0.216 0.000 1.153 49 G CA 0.798 46.167 45.100 0.449 0.000 0.847 49 G HN 0.828 nan 8.290 nan 0.000 0.615 50 G N -0.226 108.664 108.800 0.149 0.000 3.142 50 G HA2 0.316 4.230 3.960 -0.078 0.000 0.178 50 G HA3 0.316 4.230 3.960 -0.078 0.000 0.178 50 G C 0.862 175.771 174.900 0.016 0.000 1.941 50 G CA 0.350 45.522 45.100 0.120 0.000 0.902 50 G HN 0.372 nan 8.290 nan 0.000 0.517 51 M N 0.591 120.240 119.600 0.082 0.000 2.612 51 M HA -0.208 4.225 4.480 -0.078 0.000 0.194 51 M C 1.082 177.366 176.300 -0.025 0.000 0.530 51 M CA 0.414 55.772 55.300 0.096 0.000 0.548 51 M CB -1.568 31.158 32.600 0.210 0.000 2.013 51 M HN 0.571 nan 8.290 nan 0.000 0.711 52 H N -0.011 119.075 119.070 0.028 0.000 2.357 52 H HA -0.085 4.422 4.556 -0.080 0.000 0.301 52 H C 2.125 177.413 175.328 -0.066 0.000 1.082 52 H CA 2.137 58.157 56.048 -0.047 0.000 1.342 52 H CB 0.047 29.791 29.762 -0.030 0.000 1.389 52 H HN 0.585 nan 8.280 nan 0.000 0.511 53 K N 0.502 120.956 120.400 0.089 0.000 2.025 53 K HA -0.099 4.174 4.320 -0.078 0.000 0.207 53 K C 2.192 178.812 176.600 0.033 0.000 1.049 53 K CA 1.565 57.847 56.287 -0.007 0.000 0.933 53 K CB 0.079 32.485 32.500 -0.157 0.000 0.714 53 K HN 0.033 nan 8.250 nan 0.000 0.438 54 T N 0.959 115.607 114.554 0.157 0.000 2.665 54 T HA -0.221 4.082 4.350 -0.078 0.000 0.268 54 T C 1.613 176.352 174.700 0.065 0.000 1.035 54 T CA 1.881 64.099 62.100 0.197 0.000 1.151 54 T CB -0.253 68.770 68.868 0.260 0.000 0.862 54 T HN 0.448 nan 8.240 nan 0.000 0.438 55 E N 0.652 120.741 120.200 -0.185 0.000 2.077 55 E HA -0.124 4.179 4.350 -0.078 0.000 0.193 55 E C 2.407 178.836 176.600 -0.286 0.000 0.989 55 E CA 0.993 57.001 56.400 -0.655 0.000 0.800 55 E CB -0.229 28.812 29.700 -1.098 0.000 0.746 55 E HN 0.483 nan 8.360 nan 0.000 0.452 56 A N 1.155 123.884 122.820 -0.152 0.000 1.902 56 A HA -0.224 4.050 4.320 -0.078 0.000 0.217 56 A C 1.917 179.480 177.584 -0.035 0.000 1.181 56 A CA 1.701 53.691 52.037 -0.078 0.000 0.623 56 A CB -0.609 18.360 19.000 -0.052 0.000 0.818 56 A HN 0.265 nan 8.150 nan 0.000 0.443 57 N N 0.092 118.788 118.700 -0.006 0.000 2.142 57 N HA -0.106 4.587 4.740 -0.078 0.000 0.186 57 N C 1.653 177.193 175.510 0.049 0.000 1.023 57 N CA 1.539 54.607 53.050 0.030 0.000 0.852 57 N CB -0.635 37.891 38.487 0.066 0.000 0.998 57 N HN 0.242 nan 8.380 nan 0.000 0.424 58 V N 1.526 121.487 119.914 0.079 0.000 2.407 58 V HA -0.174 3.899 4.120 -0.078 0.000 0.248 58 V C 2.322 178.464 176.094 0.080 0.000 1.055 58 V CA 1.676 64.050 62.300 0.123 0.000 1.049 58 V CB -0.957 31.036 31.823 0.282 0.000 0.662 58 V HN 0.297 nan 8.190 nan 0.000 0.455 59 A N -0.241 122.598 122.820 0.033 0.000 1.972 59 A HA -0.212 4.061 4.320 -0.078 0.000 0.219 59 A C 2.387 179.983 177.584 0.020 0.000 1.169 59 A CA 1.711 53.759 52.037 0.019 0.000 0.635 59 A CB -0.401 18.589 19.000 -0.016 0.000 0.810 59 A HN 0.538 nan 8.150 nan 0.000 0.446 60 R N -1.413 119.098 120.500 0.018 0.000 2.100 60 R HA 0.033 4.327 4.340 -0.078 0.000 0.220 60 R C -0.364 175.951 176.300 0.024 0.000 1.091 60 R CA 1.033 57.143 56.100 0.017 0.000 0.986 60 R CB 0.199 30.506 30.300 0.011 0.000 0.888 60 R HN 0.435 nan 8.270 nan 0.000 0.444 61 D N 0.127 120.548 120.400 0.035 0.000 2.478 61 D HA -0.016 4.577 4.640 -0.078 0.000 0.240 61 D C 0.102 176.433 176.300 0.051 0.000 1.364 61 D CA -0.237 53.785 54.000 0.037 0.000 0.987 61 D CB 1.123 41.942 40.800 0.032 0.000 1.328 61 D HN 0.185 nan 8.370 nan 0.000 0.584 62 E N 2.309 122.538 120.200 0.049 0.000 2.418 62 E HA -0.031 4.272 4.350 -0.078 0.000 0.197 62 E C -0.005 176.625 176.600 0.050 0.000 1.026 62 E CA 0.181 56.617 56.400 0.060 0.000 0.862 62 E CB 0.199 29.929 29.700 0.050 0.000 0.799 62 E HN 0.226 nan 8.360 nan 0.000 0.518 63 R N 1.522 122.046 120.500 0.039 0.000 2.401 63 R HA 0.229 4.522 4.340 -0.078 0.000 0.299 63 R C -0.097 176.224 176.300 0.034 0.000 1.064 63 R CA -0.046 56.072 56.100 0.030 0.000 1.000 63 R CB 1.320 31.634 30.300 0.023 0.000 0.973 63 R HN 0.120 nan 8.270 nan 0.000 0.438 64 V N 0.865 120.795 119.914 0.026 0.000 3.102 64 V HA 0.677 4.750 4.120 -0.078 0.000 0.312 64 V C -0.698 175.405 176.094 0.014 0.000 1.135 64 V CA -1.182 61.133 62.300 0.025 0.000 1.022 64 V CB 2.080 33.919 31.823 0.026 0.000 1.056 64 V HN 0.555 nan 8.190 nan 0.000 0.436 65 L N 2.886 124.117 121.223 0.013 0.000 2.354 65 L HA 0.741 5.035 4.340 -0.078 0.000 0.269 65 L C -0.455 176.419 176.870 0.008 0.000 1.005 65 L CA -0.517 54.329 54.840 0.010 0.000 0.819 65 L CB 2.058 44.123 42.059 0.010 0.000 1.311 65 L HN 0.836 nan 8.230 nan 0.000 0.423 66 M N 2.564 122.173 119.600 0.016 0.000 2.386 66 M HA 0.560 4.993 4.480 -0.078 0.000 0.293 66 M C -1.152 175.177 176.300 0.049 0.000 1.120 66 M CA -0.193 55.120 55.300 0.022 0.000 0.909 66 M CB 2.414 35.029 32.600 0.026 0.000 1.661 66 M HN 0.733 nan 8.290 nan 0.000 0.452 67 T N 3.274 117.852 114.554 0.041 0.000 2.908 67 T HA 0.874 5.178 4.350 -0.078 0.000 0.290 67 T C -0.652 174.087 174.700 0.066 0.000 1.034 67 T CA -0.789 61.351 62.100 0.067 0.000 1.010 67 T CB 1.849 70.739 68.868 0.036 0.000 1.068 67 T HN 0.928 nan 8.240 nan 0.000 0.481 68 L N -1.659 119.628 121.223 0.106 0.000 2.775 68 L HA 0.956 5.250 4.340 -0.078 0.000 0.263 68 L C -0.520 176.416 176.870 0.110 0.000 1.017 68 L CA -0.965 53.922 54.840 0.078 0.000 0.891 68 L CB 1.373 43.466 42.059 0.056 0.000 1.482 68 L HN 1.178 nan 8.230 nan 0.000 0.410 69 G N -0.307 108.533 108.800 0.066 0.000 2.489 69 G HA2 0.591 4.504 3.960 -0.078 0.000 0.305 69 G HA3 0.591 4.504 3.960 -0.078 0.000 0.305 69 G C -1.916 173.008 174.900 0.040 0.000 1.311 69 G CA 0.012 45.155 45.100 0.072 0.000 0.813 69 G HN 0.972 nan 8.290 nan 0.000 0.480 70 S N -1.330 114.391 115.700 0.035 0.000 2.563 70 S HA 0.417 4.840 4.470 -0.078 0.000 0.279 70 S C 0.728 175.339 174.600 0.019 0.000 1.155 70 S CA -0.494 57.721 58.200 0.025 0.000 0.928 70 S CB 1.574 64.787 63.200 0.022 0.000 1.107 70 S HN 0.587 nan 8.310 nan 0.000 0.462 71 R N 2.707 123.216 120.500 0.015 0.000 2.249 71 R HA 0.010 4.303 4.340 -0.078 0.000 0.230 71 R C 0.865 177.171 176.300 0.011 0.000 1.121 71 R CA 1.073 57.179 56.100 0.010 0.000 0.997 71 R CB -0.257 30.048 30.300 0.009 0.000 0.867 71 R HN 0.621 nan 8.270 nan 0.000 0.465 72 K N 0.151 120.559 120.400 0.015 0.000 2.374 72 K HA 0.164 4.437 4.320 -0.078 0.000 0.196 72 K C -0.084 176.528 176.600 0.021 0.000 1.023 72 K CA 0.081 56.377 56.287 0.015 0.000 1.103 72 K CB 0.954 33.462 32.500 0.013 0.000 0.848 72 K HN -0.141 nan 8.250 nan 0.000 0.528 73 V N 1.524 121.454 119.914 0.026 0.000 2.540 73 V HA 0.383 4.456 4.120 -0.078 0.000 0.302 73 V C -0.217 175.896 176.094 0.032 0.000 1.035 73 V CA -1.312 61.011 62.300 0.038 0.000 0.873 73 V CB 1.491 33.350 31.823 0.059 0.000 0.992 73 V HN 0.157 nan 8.190 nan 0.000 0.428 74 A N 3.620 126.459 122.820 0.031 0.000 2.440 74 A HA 0.680 4.953 4.320 -0.078 0.000 0.251 74 A C 0.822 178.414 177.584 0.014 0.000 1.089 74 A CA 0.563 52.611 52.037 0.019 0.000 0.779 74 A CB 0.300 19.312 19.000 0.020 0.000 1.022 74 A HN 1.105 nan 8.150 nan 0.000 0.492 75 G N 0.565 109.361 108.800 -0.006 0.000 2.543 75 G HA2 0.375 4.288 3.960 -0.078 0.000 0.267 75 G HA3 0.375 4.288 3.960 -0.078 0.000 0.267 75 G C 0.754 175.642 174.900 -0.019 0.000 1.406 75 G CA -0.569 44.514 45.100 -0.028 0.000 1.048 75 G HN 0.746 nan 8.290 nan 0.000 0.548 76 R N -0.875 119.607 120.500 -0.031 0.000 2.189 76 R HA 0.001 4.295 4.340 -0.078 0.000 0.218 76 R C 0.754 177.046 176.300 -0.013 0.000 1.074 76 R CA 1.318 57.406 56.100 -0.019 0.000 0.991 76 R CB 0.025 30.309 30.300 -0.025 0.000 0.883 76 R HN 0.486 nan 8.270 nan 0.000 0.457 77 N N -1.160 117.530 118.700 -0.016 0.000 2.167 77 N HA 0.183 4.876 4.740 -0.078 0.000 0.234 77 N C -0.499 175.005 175.510 -0.010 0.000 1.312 77 N CA -0.058 52.985 53.050 -0.012 0.000 0.861 77 N CB 2.185 40.663 38.487 -0.014 0.000 1.217 77 N HN 0.163 nan 8.380 nan 0.000 0.504 78 G N 0.510 109.305 108.800 -0.009 0.000 2.322 78 G HA2 0.201 4.114 3.960 -0.078 0.000 0.295 78 G HA3 0.201 4.114 3.960 -0.078 0.000 0.295 78 G C -3.223 171.675 174.900 -0.004 0.000 1.369 78 G CA -0.813 44.283 45.100 -0.006 0.000 0.821 78 G HN -0.198 nan 8.290 nan 0.000 0.536 79 P HA 0.495 nan 4.420 nan 0.000 0.271 79 P C 0.377 177.675 177.300 -0.002 0.000 1.216 79 P CA 1.236 64.337 63.100 0.001 0.000 0.771 79 P CB 1.196 32.898 31.700 0.003 0.000 0.864 80 G N 0.199 108.999 108.800 -0.000 0.000 2.911 80 G HA2 0.190 4.103 3.960 -0.078 0.000 0.686 80 G HA3 0.190 4.103 3.960 -0.078 0.000 0.686 80 G C -0.940 173.950 174.900 -0.017 0.000 1.136 80 G CA -0.312 44.786 45.100 -0.004 0.000 0.764 80 G HN 0.785 nan 8.290 nan 0.000 0.626 81 T N -0.130 114.414 114.554 -0.017 0.000 2.739 81 T HA 1.021 5.324 4.350 -0.078 0.000 0.303 81 T C 0.308 174.978 174.700 -0.051 0.000 1.389 81 T CA 0.777 62.842 62.100 -0.059 0.000 1.001 81 T CB 1.490 70.317 68.868 -0.068 0.000 1.436 81 T HN 2.524 nan 8.240 nan 0.000 0.500 82 G N 0.361 109.067 108.800 -0.158 0.000 2.550 82 G HA2 0.644 4.557 3.960 -0.078 0.000 0.293 82 G HA3 0.644 4.557 3.960 -0.078 0.000 0.293 82 G C -2.352 172.338 174.900 -0.350 0.000 1.402 82 G CA -0.583 44.474 45.100 -0.071 0.000 0.784 82 G HN 0.566 nan 8.290 nan 0.000 0.482 83 F N -0.816 119.162 119.950 0.047 0.000 2.588 83 F HA 0.655 5.133 4.527 -0.082 0.000 0.310 83 F C -0.428 175.395 175.800 0.037 0.000 1.082 83 F CA -0.793 57.242 58.000 0.060 0.000 0.929 83 F CB 2.555 41.636 39.000 0.136 0.000 1.254 83 F HN 0.421 nan 8.300 nan 0.000 0.455 84 L N 4.864 126.192 121.223 0.174 0.000 2.287 84 L HA 0.636 4.929 4.340 -0.078 0.000 0.287 84 L C -1.272 175.666 176.870 0.113 0.000 1.022 84 L CA -0.394 54.512 54.840 0.110 0.000 0.814 84 L CB 0.431 42.520 42.059 0.049 0.000 1.217 84 L HN 0.299 nan 8.230 nan 0.000 0.420 85 I N 5.355 125.971 120.570 0.076 0.000 2.377 85 I HA 0.478 4.601 4.170 -0.078 0.000 0.293 85 I C 0.119 176.238 176.117 0.004 0.000 0.987 85 I CA -0.424 60.885 61.300 0.015 0.000 1.185 85 I CB 1.442 39.430 38.000 -0.020 0.000 1.341 85 I HN 0.616 nan 8.210 nan 0.000 0.455 86 R N 3.396 123.890 120.500 -0.010 0.000 2.562 86 R HA 0.825 5.118 4.340 -0.078 0.000 0.298 86 R C 0.025 176.313 176.300 -0.020 0.000 0.961 86 R CA -0.684 55.411 56.100 -0.008 0.000 0.881 86 R CB 2.509 32.808 30.300 -0.001 0.000 1.159 86 R HN 0.922 nan 8.270 nan 0.000 0.450 87 G N 0.149 108.940 108.800 -0.014 0.000 2.489 87 G HA2 0.319 4.232 3.960 -0.078 0.000 0.305 87 G HA3 0.319 4.232 3.960 -0.078 0.000 0.305 87 G C -1.433 173.464 174.900 -0.006 0.000 1.311 87 G CA -0.666 44.423 45.100 -0.017 0.000 0.813 87 G HN 0.515 nan 8.290 nan 0.000 0.480 88 S N -1.084 114.612 115.700 -0.006 0.000 2.501 88 S HA 0.863 5.286 4.470 -0.078 0.000 0.301 88 S C -0.065 174.535 174.600 0.000 0.000 1.096 88 S CA 0.090 58.294 58.200 0.006 0.000 1.063 88 S CB 1.814 65.020 63.200 0.009 0.000 1.042 88 S HN 1.964 nan 8.310 nan 0.000 0.494 89 A N 1.396 124.226 122.820 0.018 0.000 2.340 89 A HA 0.977 5.251 4.320 -0.078 0.000 0.331 89 A C -0.151 177.456 177.584 0.038 0.000 1.140 89 A CA -0.681 51.356 52.037 -0.001 0.000 0.801 89 A CB 1.214 20.227 19.000 0.021 0.000 1.234 89 A HN 1.778 nan 8.150 nan 0.000 0.469 90 A N 0.513 123.323 122.820 -0.017 0.000 2.539 90 A HA 0.792 5.065 4.320 -0.078 0.000 0.296 90 A C -1.642 175.926 177.584 -0.027 0.000 1.073 90 A CA -0.431 51.648 52.037 0.070 0.000 0.700 90 A CB 0.904 19.933 19.000 0.050 0.000 1.296 90 A HN 0.739 nan 8.150 nan 0.000 0.405 91 F N 1.753 121.720 119.950 0.028 0.000 2.402 91 F HA 0.556 5.032 4.527 -0.084 0.000 0.355 91 F C 0.742 176.564 175.800 0.037 0.000 1.123 91 F CA -0.293 57.728 58.000 0.035 0.000 1.021 91 F CB 1.695 40.708 39.000 0.021 0.000 1.160 91 F HN 0.421 nan 8.300 nan 0.000 0.451 92 R N 1.011 121.609 120.500 0.164 0.000 2.532 92 R HA 0.507 4.800 4.340 -0.078 0.000 0.295 92 R C 0.478 176.856 176.300 0.131 0.000 0.968 92 R CA -0.164 56.017 56.100 0.136 0.000 0.916 92 R CB 1.612 31.990 30.300 0.130 0.000 1.124 92 R HN 0.732 nan 8.270 nan 0.000 0.463 93 T N -3.284 111.252 114.554 -0.031 0.000 3.087 93 T HA 0.141 4.444 4.350 -0.078 0.000 0.283 93 T C -0.124 174.276 174.700 -0.500 0.000 0.956 93 T CA -0.391 61.497 62.100 -0.354 0.000 0.894 93 T CB 0.060 68.786 68.868 -0.237 0.000 1.160 93 T HN 0.626 nan 8.240 nan 0.000 0.532 94 D N -0.434 119.868 120.400 -0.163 0.000 2.692 94 D HA 0.578 5.171 4.640 -0.078 0.000 0.303 94 D C 0.335 176.694 176.300 0.099 0.000 1.278 94 D CA 0.040 54.008 54.000 -0.052 0.000 0.852 94 D CB 0.854 41.614 40.800 -0.068 0.000 1.375 94 D HN 0.608 nan 8.370 nan 0.000 0.453 95 G N -0.774 108.092 108.800 0.110 0.000 2.760 95 G HA2 -0.118 3.795 3.960 -0.078 0.000 0.246 95 G HA3 -0.118 3.795 3.960 -0.078 0.000 0.246 95 G C -2.136 172.831 174.900 0.112 0.000 1.359 95 G CA -0.240 44.915 45.100 0.093 0.000 0.861 95 G HN 0.568 nan 8.290 nan 0.000 0.541 96 P HA 0.020 nan 4.420 nan 0.000 0.216 96 P C 1.558 178.881 177.300 0.040 0.000 1.150 96 P CA 1.849 64.974 63.100 0.043 0.000 0.837 96 P CB 0.015 31.730 31.700 0.026 0.000 0.786 97 E N -1.856 118.379 120.200 0.059 0.000 2.107 97 E HA -0.154 4.149 4.350 -0.078 0.000 0.191 97 E C 1.737 178.374 176.600 0.061 0.000 0.982 97 E CA 0.664 57.092 56.400 0.047 0.000 0.809 97 E CB -0.545 29.183 29.700 0.047 0.000 0.756 97 E HN 0.219 nan 8.360 nan 0.000 0.459 98 F N 2.341 122.286 119.950 -0.010 0.000 2.146 98 F HA -0.127 4.352 4.527 -0.080 0.000 0.298 98 F C 2.069 177.857 175.800 -0.020 0.000 1.096 98 F CA 1.178 59.171 58.000 -0.012 0.000 1.275 98 F CB 0.134 39.131 39.000 -0.004 0.000 1.008 98 F HN -0.158 nan 8.300 nan 0.000 0.480 99 E N 0.724 120.883 120.200 -0.069 0.000 2.209 99 E HA -0.207 4.096 4.350 -0.078 0.000 0.196 99 E C 2.359 178.836 176.600 -0.205 0.000 0.993 99 E CA 1.043 57.352 56.400 -0.150 0.000 0.819 99 E CB -0.887 28.803 29.700 -0.016 0.000 0.745 99 E HN 0.499 nan 8.360 nan 0.000 0.477 100 A N 1.174 123.904 122.820 -0.150 0.000 2.076 100 A HA -0.164 4.109 4.320 -0.078 0.000 0.220 100 A C 1.900 179.392 177.584 -0.154 0.000 1.160 100 A CA 1.553 53.520 52.037 -0.117 0.000 0.653 100 A CB -0.399 18.565 19.000 -0.060 0.000 0.801 100 A HN 0.309 nan 8.150 nan 0.000 0.455 101 I N -5.134 115.282 120.570 -0.256 0.000 4.050 101 I HA 0.548 4.671 4.170 -0.078 0.000 0.327 101 I C 1.404 177.312 176.117 -0.348 0.000 1.473 101 I CA -0.094 61.091 61.300 -0.191 0.000 1.124 101 I CB -0.262 37.684 38.000 -0.090 0.000 1.129 101 I HN -0.008 nan 8.210 nan 0.000 0.428 102 A N 1.196 123.708 122.820 -0.513 0.000 2.168 102 A HA 0.036 4.309 4.320 -0.078 0.000 0.215 102 A C 2.222 179.601 177.584 -0.341 0.000 1.152 102 A CA 0.720 52.434 52.037 -0.539 0.000 0.716 102 A CB -0.596 18.102 19.000 -0.504 0.000 0.794 102 A HN 0.439 nan 8.150 nan 0.000 0.465 103 R N -1.373 118.906 120.500 -0.369 0.000 2.189 103 R HA -0.037 4.257 4.340 -0.078 0.000 0.223 103 R C -0.561 175.445 176.300 -0.490 0.000 1.092 103 R CA 0.345 56.205 56.100 -0.399 0.000 0.989 103 R CB -0.246 29.785 30.300 -0.449 0.000 0.876 103 R HN 0.491 nan 8.270 nan 0.000 0.457 104 F N 1.840 121.500 119.950 -0.482 0.000 2.462 104 F HA 0.087 4.572 4.527 -0.070 0.000 0.360 104 F C 1.273 176.645 175.800 -0.713 0.000 1.134 104 F CA -0.085 57.462 58.000 -0.756 0.000 1.148 104 F CB 0.810 39.045 39.000 -1.275 0.000 1.147 104 F HN -0.349 nan 8.300 nan 0.000 0.550 105 K N 3.922 124.173 120.400 -0.249 0.000 2.439 105 K HA -0.108 4.165 4.320 -0.078 0.000 0.197 105 K C 1.710 178.333 176.600 0.039 0.000 1.041 105 K CA 0.535 56.781 56.287 -0.069 0.000 0.970 105 K CB -0.178 32.339 32.500 0.029 0.000 0.773 105 K HN 0.787 nan 8.250 nan 0.000 0.479 106 W N 0.598 121.979 121.300 0.135 0.000 3.256 106 W HA 0.366 4.983 4.660 -0.071 0.000 0.269 106 W C 0.181 176.778 176.519 0.130 0.000 1.310 106 W CA -0.619 56.799 57.345 0.121 0.000 1.673 106 W CB -0.492 29.036 29.460 0.114 0.000 1.115 106 W HN -0.213 nan 8.180 nan 0.000 0.686 107 A N 2.997 125.718 122.820 -0.165 0.000 2.440 107 A HA 0.238 4.511 4.320 -0.078 0.000 0.251 107 A C 1.375 179.083 177.584 0.207 0.000 1.089 107 A CA -0.288 51.711 52.037 -0.063 0.000 0.779 107 A CB 0.290 19.098 19.000 -0.320 0.000 1.022 107 A HN 0.444 nan 8.150 nan 0.000 0.492 108 R N 1.503 122.152 120.500 0.249 0.000 2.308 108 R HA 0.563 4.857 4.340 -0.078 0.000 0.202 108 R C 0.324 176.759 176.300 0.226 0.000 0.898 108 R CA 0.767 56.993 56.100 0.211 0.000 1.046 108 R CB 0.169 30.560 30.300 0.152 0.000 1.026 108 R HN 0.931 nan 8.270 nan 0.000 0.512 109 A N 0.518 123.558 122.820 0.366 0.000 2.586 109 A HA 0.723 4.996 4.320 -0.078 0.000 0.290 109 A C -1.804 176.005 177.584 0.376 0.000 1.086 109 A CA -0.516 51.756 52.037 0.391 0.000 0.665 109 A CB 1.094 20.289 19.000 0.324 0.000 1.279 109 A HN 0.254 nan 8.150 nan 0.000 0.423 110 A N 0.178 123.192 122.820 0.323 0.000 2.303 110 A HA 0.652 4.925 4.320 -0.078 0.000 0.320 110 A C -0.853 176.667 177.584 -0.106 0.000 1.192 110 A CA -0.450 51.638 52.037 0.086 0.000 0.821 110 A CB 0.744 19.796 19.000 0.088 0.000 1.188 110 A HN 1.954 nan 8.150 nan 0.000 0.492 111 L N 4.116 125.174 121.223 -0.275 0.000 2.260 111 L HA 0.595 4.888 4.340 -0.078 0.000 0.289 111 L C -0.866 175.823 176.870 -0.301 0.000 1.057 111 L CA 0.055 54.533 54.840 -0.603 0.000 0.811 111 L CB 1.000 42.677 42.059 -0.637 0.000 1.184 111 L HN 0.347 nan 8.230 nan 0.000 0.429 112 V N 7.329 127.087 119.914 -0.260 0.000 2.347 112 V HA 0.422 4.496 4.120 -0.078 0.000 0.280 112 V C 0.239 176.268 176.094 -0.108 0.000 1.021 112 V CA -0.365 61.861 62.300 -0.124 0.000 0.847 112 V CB 1.161 32.944 31.823 -0.065 0.000 0.990 112 V HN 0.632 nan 8.190 nan 0.000 0.444 113 I N 4.031 124.554 120.570 -0.078 0.000 2.330 113 I HA 0.311 4.434 4.170 -0.078 0.000 0.289 113 I C 0.301 176.391 176.117 -0.045 0.000 1.001 113 I CA -0.034 61.231 61.300 -0.059 0.000 1.193 113 I CB 1.731 39.699 38.000 -0.053 0.000 1.345 113 I HN 0.500 nan 8.210 nan 0.000 0.461 114 T N 6.051 120.583 114.554 -0.036 0.000 2.727 114 T HA 0.264 4.567 4.350 -0.078 0.000 0.298 114 T C 0.151 174.827 174.700 -0.041 0.000 0.942 114 T CA -0.405 61.675 62.100 -0.033 0.000 0.997 114 T CB 0.806 69.662 68.868 -0.019 0.000 0.917 114 T HN 0.157 nan 8.240 nan 0.000 0.487 115 V N 5.048 124.925 119.914 -0.061 0.000 2.508 115 V HA 0.067 4.140 4.120 -0.078 0.000 0.281 115 V C 1.249 177.308 176.094 -0.059 0.000 1.041 115 V CA 0.074 62.327 62.300 -0.080 0.000 1.016 115 V CB 1.133 32.870 31.823 -0.143 0.000 0.984 115 V HN 0.793 nan 8.190 nan 0.000 0.478 116 V N 3.333 123.220 119.914 -0.045 0.000 2.949 116 V HA 0.129 4.203 4.120 -0.078 0.000 0.245 116 V C 0.765 176.841 176.094 -0.031 0.000 1.086 116 V CA 1.205 63.487 62.300 -0.030 0.000 1.097 116 V CB 0.648 32.460 31.823 -0.017 0.000 0.762 116 V HN 0.964 nan 8.190 nan 0.000 0.470 117 S N -0.607 115.072 115.700 -0.036 0.000 2.550 117 S HA 0.846 5.269 4.470 -0.078 0.000 0.270 117 S C -0.930 173.649 174.600 -0.035 0.000 1.145 117 S CA -0.105 58.079 58.200 -0.027 0.000 0.852 117 S CB 2.346 65.542 63.200 -0.006 0.000 1.119 117 S HN 0.637 nan 8.310 nan 0.000 0.465 118 A N 1.044 123.854 122.820 -0.017 0.000 2.381 118 A HA 0.807 5.080 4.320 -0.078 0.000 0.299 118 A C -0.812 176.854 177.584 0.136 0.000 1.049 118 A CA -0.510 51.545 52.037 0.029 0.000 0.715 118 A CB 1.480 20.415 19.000 -0.108 0.000 1.222 118 A HN 0.894 nan 8.150 nan 0.000 0.428 119 E N 2.188 122.503 120.200 0.193 0.000 2.218 119 E HA 0.279 4.582 4.350 -0.078 0.000 0.263 119 E C -0.749 175.873 176.600 0.037 0.000 0.879 119 E CA -0.431 56.037 56.400 0.113 0.000 0.762 119 E CB 1.161 30.886 29.700 0.042 0.000 1.166 119 E HN 0.726 nan 8.360 nan 0.000 0.415 120 Q N 3.073 122.787 119.800 -0.144 0.000 2.307 120 Q HA 0.083 4.376 4.340 -0.078 0.000 0.261 120 Q C 0.216 176.016 176.000 -0.332 0.000 1.051 120 Q CA 0.221 55.628 55.803 -0.659 0.000 0.911 120 Q CB 0.570 28.948 28.738 -0.600 0.000 1.227 120 Q HN 0.660 nan 8.270 nan 0.000 0.418 121 T N 1.773 116.140 114.554 -0.311 0.000 3.145 121 T HA 0.314 4.618 4.350 -0.078 0.000 0.255 121 T C 0.007 174.626 174.700 -0.135 0.000 1.039 121 T CA -0.316 61.690 62.100 -0.156 0.000 0.928 121 T CB 0.233 69.040 68.868 -0.101 0.000 1.029 121 T HN 0.383 nan 8.240 nan 0.000 0.554 122 L N 0.000 121.120 121.223 -0.172 0.000 2.949 122 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 122 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 122 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502