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 2ch4_1_Y DATA FIRST_RESID 8 DATA SEQUENCE LKEFEVLSFE IDEQALAFDV DNIEMVIEKS DITPVPKSRH FVEGVINLRG DATA SEQUENCE RIIPVVNLAK ILGISFDEQK MKSIIVARTK DVEVGFLVDR VLGVLRITEN DATA SEQUENCE QLDLTNVSDK FGKKSKGLVK TDGRLIIYLD IDKIIEEITV 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.799 176.870 -0.118 0.000 1.165 8 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 8 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 9 K N 0.436 120.732 120.400 -0.174 0.000 3.224 9 K HA 0.465 4.785 4.320 -0.000 0.000 0.302 9 K C -0.798 175.711 176.600 -0.152 0.000 0.977 9 K CA -0.215 55.990 56.287 -0.137 0.000 1.343 9 K CB 0.365 32.798 32.500 -0.111 0.000 3.431 9 K HN 0.073 nan 8.250 nan 0.000 1.096 10 E N 0.927 121.052 120.200 -0.125 0.000 2.349 10 E HA 0.297 4.646 4.350 -0.000 0.000 0.290 10 E C -1.585 175.091 176.600 0.128 0.000 0.901 10 E CA -0.390 55.995 56.400 -0.024 0.000 0.800 10 E CB 0.768 30.476 29.700 0.013 0.000 1.303 10 E HN 0.384 nan 8.360 nan 0.000 0.397 11 F N 1.086 121.027 119.950 -0.016 0.000 2.588 11 F HA 0.665 5.191 4.527 -0.000 0.000 0.314 11 F C -0.294 175.502 175.800 -0.007 0.000 1.069 11 F CA -1.293 56.706 58.000 -0.002 0.000 0.931 11 F CB 1.587 40.597 39.000 0.016 0.000 1.260 11 F HN 0.211 nan 8.300 nan 0.000 0.465 12 E N 1.451 121.694 120.200 0.071 0.000 2.319 12 E HA 0.547 4.896 4.350 -0.000 0.000 0.268 12 E C -1.359 175.132 176.600 -0.182 0.000 1.050 12 E CA -0.798 55.571 56.400 -0.051 0.000 0.878 12 E CB 2.449 32.152 29.700 0.005 0.000 1.066 12 E HN 0.520 nan 8.360 nan 0.000 0.406 13 V N 3.397 123.216 119.914 -0.158 0.000 3.147 13 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 13 V C -1.746 174.336 176.094 -0.019 0.000 1.209 13 V CA -0.930 61.294 62.300 -0.126 0.000 1.023 13 V CB 2.092 33.765 31.823 -0.250 0.000 1.059 13 V HN 0.496 nan 8.190 nan 0.000 0.435 14 L N 4.172 125.437 121.223 0.069 0.000 2.264 14 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 14 L C -0.001 176.967 176.870 0.164 0.000 1.044 14 L CA 0.732 55.650 54.840 0.130 0.000 0.807 14 L CB 1.367 43.545 42.059 0.198 0.000 1.192 14 L HN 0.701 nan 8.230 nan 0.000 0.425 15 S N 5.486 121.247 115.700 0.102 0.000 2.442 15 S HA 0.770 5.240 4.470 -0.000 0.000 0.297 15 S C -0.688 173.987 174.600 0.126 0.000 1.131 15 S CA -0.531 57.682 58.200 0.021 0.000 1.092 15 S CB 0.028 63.200 63.200 -0.047 0.000 0.998 15 S HN 0.464 nan 8.310 nan 0.000 0.478 16 F N 1.584 121.487 119.950 -0.077 0.000 2.650 16 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 16 F C -0.394 175.363 175.800 -0.073 0.000 1.091 16 F CA -1.203 56.761 58.000 -0.061 0.000 0.962 16 F CB 0.940 39.909 39.000 -0.052 0.000 1.363 16 F HN 0.391 nan 8.300 nan 0.000 0.482 17 E N 0.894 121.149 120.200 0.091 0.000 2.277 17 E HA 0.685 5.035 4.350 -0.000 0.000 0.266 17 E C -1.405 175.249 176.600 0.089 0.000 0.901 17 E CA -0.950 55.448 56.400 -0.003 0.000 0.782 17 E CB 2.930 32.631 29.700 0.002 0.000 1.228 17 E HN 0.657 nan 8.360 nan 0.000 0.424 18 I N 2.764 123.356 120.570 0.036 0.000 2.595 18 I HA 0.102 4.271 4.170 -0.000 0.000 0.276 18 I C -1.227 174.914 176.117 0.039 0.000 1.109 18 I CA -0.220 61.119 61.300 0.065 0.000 1.084 18 I CB 1.249 39.309 38.000 0.101 0.000 1.206 18 I HN 0.566 nan 8.210 nan 0.000 0.486 19 D N 5.268 125.685 120.400 0.028 0.000 2.848 19 D HA -0.190 4.450 4.640 -0.000 0.000 0.245 19 D C 0.762 177.076 176.300 0.023 0.000 1.122 19 D CA 1.393 55.410 54.000 0.029 0.000 0.769 19 D CB -0.370 40.461 40.800 0.051 0.000 1.025 19 D HN 0.875 nan 8.370 nan 0.000 0.423 20 E N -1.914 118.293 120.200 0.010 0.000 3.975 20 E HA -0.318 4.031 4.350 -0.000 0.000 0.342 20 E C 0.234 176.828 176.600 -0.009 0.000 0.677 20 E CA 1.539 57.940 56.400 0.002 0.000 1.238 20 E CB -0.630 29.075 29.700 0.009 0.000 1.665 20 E HN 0.774 nan 8.360 nan 0.000 0.429 21 Q N -0.006 119.785 119.800 -0.015 0.000 2.309 21 Q HA 0.724 5.064 4.340 -0.000 0.000 0.270 21 Q C -0.697 175.244 176.000 -0.099 0.000 1.023 21 Q CA -0.181 55.599 55.803 -0.038 0.000 0.758 21 Q CB 2.084 30.818 28.738 -0.007 0.000 1.247 21 Q HN 0.148 nan 8.270 nan 0.000 0.455 22 A N 4.043 126.782 122.820 -0.134 0.000 2.401 22 A HA 0.586 4.906 4.320 -0.000 0.000 0.259 22 A C -0.800 176.571 177.584 -0.356 0.000 1.103 22 A CA -0.259 51.632 52.037 -0.245 0.000 0.789 22 A CB 0.211 19.101 19.000 -0.183 0.000 1.035 22 A HN 0.672 nan 8.150 nan 0.000 0.491 23 L N 0.384 121.194 121.223 -0.688 0.000 2.277 23 L HA 0.954 5.294 4.340 -0.000 0.000 0.254 23 L C 0.120 176.360 176.870 -1.049 0.000 1.044 23 L CA -0.388 53.979 54.840 -0.788 0.000 0.842 23 L CB 1.581 43.107 42.059 -0.889 0.000 1.422 23 L HN 0.922 nan 8.230 nan 0.000 0.422 24 A N -0.169 122.242 122.820 -0.682 0.000 2.574 24 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 24 A C -1.806 175.719 177.584 -0.098 0.000 1.062 24 A CA -0.305 51.539 52.037 -0.322 0.000 0.686 24 A CB 1.031 19.957 19.000 -0.123 0.000 1.285 24 A HN 0.352 nan 8.150 nan 0.000 0.403 25 F N 0.403 120.484 119.950 0.218 0.000 2.483 25 F HA 0.453 4.979 4.527 -0.000 0.000 0.329 25 F C 0.282 176.106 175.800 0.039 0.000 1.064 25 F CA -0.648 57.398 58.000 0.076 0.000 0.986 25 F CB 1.536 40.548 39.000 0.019 0.000 1.218 25 F HN 0.552 nan 8.300 nan 0.000 0.484 26 D N 1.242 121.778 120.400 0.226 0.000 2.346 26 D HA 0.151 4.790 4.640 -0.000 0.000 0.260 26 D C 1.206 177.551 176.300 0.076 0.000 1.252 26 D CA 0.325 54.392 54.000 0.111 0.000 0.895 26 D CB 1.077 41.914 40.800 0.062 0.000 1.097 26 D HN 0.257 nan 8.370 nan 0.000 0.489 27 V N 3.265 123.214 119.914 0.059 0.000 2.278 27 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 27 V C 1.966 178.074 176.094 0.023 0.000 1.062 27 V CA 1.991 64.316 62.300 0.042 0.000 1.038 27 V CB -0.535 31.304 31.823 0.028 0.000 0.646 27 V HN 0.654 nan 8.190 nan 0.000 0.447 28 D N 0.092 120.508 120.400 0.027 0.000 2.382 28 D HA -0.266 4.374 4.640 -0.000 0.000 0.194 28 D C 1.664 177.967 176.300 0.006 0.000 1.026 28 D CA 2.141 56.155 54.000 0.024 0.000 0.913 28 D CB -0.260 40.562 40.800 0.037 0.000 0.894 28 D HN 0.647 nan 8.370 nan 0.000 0.453 29 N N -1.230 117.462 118.700 -0.013 0.000 2.200 29 N HA 0.105 4.844 4.740 -0.000 0.000 0.224 29 N C -0.598 174.883 175.510 -0.049 0.000 1.179 29 N CA -0.553 52.478 53.050 -0.032 0.000 0.877 29 N CB 0.925 39.384 38.487 -0.047 0.000 1.072 29 N HN 0.055 nan 8.380 nan 0.000 0.519 30 I N 1.212 121.758 120.570 -0.040 0.000 2.638 30 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 30 I C 1.510 177.614 176.117 -0.022 0.000 1.088 30 I CA 0.768 62.043 61.300 -0.042 0.000 1.397 30 I CB 1.366 39.357 38.000 -0.014 0.000 1.414 30 I HN 0.241 nan 8.210 nan 0.000 0.566 31 E N 5.153 125.341 120.200 -0.021 0.000 2.256 31 E HA 0.178 4.528 4.350 -0.000 0.000 0.198 31 E C 0.059 176.654 176.600 -0.008 0.000 0.908 31 E CA 0.381 56.773 56.400 -0.013 0.000 0.915 31 E CB 0.780 30.470 29.700 -0.016 0.000 0.890 31 E HN 0.659 nan 8.360 nan 0.000 0.484 32 M N -1.631 117.965 119.600 -0.007 0.000 3.230 32 M HA 0.188 4.668 4.480 -0.000 0.000 0.268 32 M C -1.891 174.407 176.300 -0.002 0.000 0.916 32 M CA -1.014 54.285 55.300 -0.002 0.000 0.808 32 M CB 1.380 33.978 32.600 -0.003 0.000 1.584 32 M HN -0.205 nan 8.290 nan 0.000 0.568 33 V N 1.586 121.501 119.914 0.001 0.000 2.250 33 V HA 0.582 4.701 4.120 -0.000 0.000 0.268 33 V C 0.148 176.242 176.094 -0.001 0.000 1.043 33 V CA -0.623 61.677 62.300 0.000 0.000 0.814 33 V CB -0.045 31.782 31.823 0.006 0.000 1.072 33 V HN 0.782 nan 8.190 nan 0.000 0.451 34 I N -0.263 120.304 120.570 -0.004 0.000 2.581 34 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 34 I C 0.308 176.422 176.117 -0.005 0.000 1.047 34 I CA -0.347 60.950 61.300 -0.005 0.000 1.374 34 I CB 1.184 39.178 38.000 -0.009 0.000 1.423 34 I HN 0.615 nan 8.210 nan 0.000 0.549 35 E N 4.471 124.668 120.200 -0.004 0.000 2.316 35 E HA 0.052 4.401 4.350 -0.000 0.000 0.275 35 E C -0.298 176.298 176.600 -0.007 0.000 1.029 35 E CA -0.574 55.823 56.400 -0.004 0.000 0.871 35 E CB 0.839 30.537 29.700 -0.003 0.000 1.022 35 E HN 0.567 nan 8.360 nan 0.000 0.418 36 K N 3.115 123.510 120.400 -0.008 0.000 2.419 36 K HA 0.023 4.343 4.320 -0.000 0.000 0.282 36 K C -0.521 176.073 176.600 -0.011 0.000 1.056 36 K CA 0.127 56.407 56.287 -0.011 0.000 1.035 36 K CB 0.581 33.074 32.500 -0.013 0.000 0.921 36 K HN 0.411 nan 8.250 nan 0.000 0.472 37 S N 3.212 118.905 115.700 -0.011 0.000 4.213 37 S HA 0.162 4.632 4.470 -0.000 0.000 0.198 37 S C -0.796 173.797 174.600 -0.011 0.000 0.970 37 S CA -0.461 57.733 58.200 -0.011 0.000 1.707 37 S CB 0.152 63.345 63.200 -0.011 0.000 0.685 37 S HN 0.711 nan 8.310 nan 0.000 0.736 38 D N 0.746 121.139 120.400 -0.012 0.000 2.193 38 D HA 0.520 5.160 4.640 -0.000 0.000 0.244 38 D C -1.031 175.260 176.300 -0.016 0.000 1.064 38 D CA -0.086 53.906 54.000 -0.012 0.000 0.845 38 D CB 0.761 41.554 40.800 -0.012 0.000 1.148 38 D HN 0.198 nan 8.370 nan 0.000 0.464 39 I N 2.324 122.884 120.570 -0.016 0.000 2.405 39 I HA 0.166 4.336 4.170 -0.000 0.000 0.280 39 I C 0.321 176.424 176.117 -0.023 0.000 1.027 39 I CA -0.821 60.466 61.300 -0.021 0.000 1.161 39 I CB 1.163 39.151 38.000 -0.021 0.000 1.300 39 I HN 0.296 nan 8.210 nan 0.000 0.463 40 T N 4.560 119.098 114.554 -0.026 0.000 2.784 40 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 40 T C -2.153 172.525 174.700 -0.037 0.000 0.942 40 T CA -1.202 60.881 62.100 -0.028 0.000 1.161 40 T CB 0.469 69.320 68.868 -0.027 0.000 0.885 40 T HN 0.324 nan 8.240 nan 0.000 0.534 41 P HA 0.371 nan 4.420 nan 0.000 0.281 41 P C -0.402 176.862 177.300 -0.059 0.000 1.249 41 P CA -0.691 62.378 63.100 -0.052 0.000 0.810 41 P CB 1.335 33.006 31.700 -0.049 0.000 1.008 42 V N -0.825 119.043 119.914 -0.076 0.000 2.347 42 V HA 0.470 4.589 4.120 -0.000 0.000 0.280 42 V C -2.549 173.490 176.094 -0.091 0.000 1.021 42 V CA -2.684 59.571 62.300 -0.076 0.000 0.847 42 V CB 0.483 32.258 31.823 -0.080 0.000 0.990 42 V HN 0.360 nan 8.190 nan 0.000 0.444 43 P HA 0.172 nan 4.420 nan 0.000 0.270 43 P C -0.304 176.937 177.300 -0.099 0.000 1.223 43 P CA -0.320 62.727 63.100 -0.088 0.000 0.785 43 P CB 0.212 31.875 31.700 -0.063 0.000 0.923 44 K N -0.785 119.543 120.400 -0.119 0.000 4.075 44 K HA -0.137 4.183 4.320 -0.000 0.000 0.278 44 K C -0.840 175.689 176.600 -0.117 0.000 0.862 44 K CA 0.532 56.750 56.287 -0.115 0.000 0.762 44 K CB -2.641 29.821 32.500 -0.063 0.000 1.660 44 K HN 0.484 nan 8.250 nan 0.000 0.437 45 S N 0.582 116.178 115.700 -0.173 0.000 2.541 45 S HA 0.500 4.970 4.470 -0.000 0.000 0.280 45 S C -0.179 174.273 174.600 -0.246 0.000 1.112 45 S CA -1.348 56.744 58.200 -0.180 0.000 0.925 45 S CB 1.793 64.879 63.200 -0.190 0.000 1.067 45 S HN 0.418 nan 8.310 nan 0.000 0.479 46 R N 1.414 121.771 120.500 -0.237 0.000 2.652 46 R HA -0.139 4.201 4.340 -0.000 0.000 0.266 46 R C 0.419 176.511 176.300 -0.347 0.000 0.866 46 R CA 0.510 56.455 56.100 -0.259 0.000 1.107 46 R CB -0.181 29.844 30.300 -0.459 0.000 0.884 46 R HN 0.755 nan 8.270 nan 0.000 0.421 47 H N 2.072 121.053 119.070 -0.149 0.000 2.518 47 H HA -0.177 4.379 4.556 -0.000 0.000 0.294 47 H C 1.348 176.654 175.328 -0.037 0.000 1.083 47 H CA 2.001 58.005 56.048 -0.074 0.000 1.264 47 H CB -0.147 29.619 29.762 0.007 0.000 1.370 47 H HN 0.656 nan 8.280 nan 0.000 0.560 48 F N -1.893 118.124 119.950 0.112 0.000 2.732 48 F HA 0.288 4.815 4.527 -0.000 0.000 0.303 48 F C 0.035 175.872 175.800 0.062 0.000 1.110 48 F CA -0.364 57.692 58.000 0.093 0.000 1.355 48 F CB -0.121 38.934 39.000 0.092 0.000 1.081 48 F HN -0.232 nan 8.300 nan 0.000 0.565 49 V N 2.147 121.809 119.914 -0.420 0.000 2.221 49 V HA 0.087 4.207 4.120 -0.000 0.000 0.258 49 V C 1.305 177.322 176.094 -0.127 0.000 1.179 49 V CA -0.305 61.815 62.300 -0.300 0.000 1.022 49 V CB 0.155 31.707 31.823 -0.452 0.000 1.228 49 V HN 0.300 nan 8.190 nan 0.000 0.487 50 E N 3.139 123.329 120.200 -0.016 0.000 2.301 50 E HA -0.064 4.286 4.350 -0.000 0.000 0.202 50 E C 1.078 177.657 176.600 -0.036 0.000 1.017 50 E CA 1.595 57.998 56.400 0.006 0.000 0.831 50 E CB 0.041 29.767 29.700 0.044 0.000 0.742 50 E HN 0.947 nan 8.360 nan 0.000 0.491 51 G N -2.196 106.564 108.800 -0.066 0.000 2.325 51 G HA2 0.118 4.078 3.960 -0.000 0.000 0.285 51 G HA3 0.118 4.078 3.960 -0.000 0.000 0.285 51 G C -0.852 174.007 174.900 -0.069 0.000 1.303 51 G CA -0.560 44.498 45.100 -0.069 0.000 0.970 51 G HN 0.713 nan 8.290 nan 0.000 0.490 52 V N -1.252 118.626 119.914 -0.060 0.000 2.919 52 V HA 0.952 5.072 4.120 -0.000 0.000 0.316 52 V C 0.403 176.469 176.094 -0.046 0.000 1.077 52 V CA -0.275 61.990 62.300 -0.057 0.000 0.977 52 V CB 1.434 33.224 31.823 -0.055 0.000 1.039 52 V HN 1.893 nan 8.190 nan 0.000 0.441 53 I N -0.296 120.248 120.570 -0.044 0.000 3.264 53 I HA 0.601 4.770 4.170 -0.000 0.000 0.315 53 I C -0.876 175.221 176.117 -0.033 0.000 1.154 53 I CA -0.922 60.356 61.300 -0.035 0.000 0.962 53 I CB 2.428 40.408 38.000 -0.034 0.000 1.265 53 I HN 0.802 nan 8.210 nan 0.000 0.463 54 N N 2.296 120.980 118.700 -0.027 0.000 2.425 54 N HA 0.478 5.218 4.740 -0.000 0.000 0.268 54 N C -1.552 173.945 175.510 -0.022 0.000 0.991 54 N CA -0.651 52.384 53.050 -0.024 0.000 0.931 54 N CB 1.403 39.879 38.487 -0.020 0.000 1.130 54 N HN 0.590 nan 8.380 nan 0.000 0.493 55 L N 5.518 126.727 121.223 -0.023 0.000 2.356 55 L HA 0.332 4.671 4.340 -0.000 0.000 0.264 55 L C -0.106 176.753 176.870 -0.017 0.000 1.029 55 L CA -0.770 54.058 54.840 -0.020 0.000 0.897 55 L CB 0.263 42.308 42.059 -0.023 0.000 1.256 55 L HN 0.729 nan 8.230 nan 0.000 0.444 56 R N 2.132 122.624 120.500 -0.015 0.000 2.607 56 R HA -0.237 4.103 4.340 -0.000 0.000 0.261 56 R C 0.577 176.869 176.300 -0.013 0.000 0.918 56 R CA 0.655 56.747 56.100 -0.013 0.000 0.760 56 R CB -2.366 27.928 30.300 -0.011 0.000 1.899 56 R HN 0.920 nan 8.270 nan 0.000 0.528 57 G N 1.039 109.831 108.800 -0.014 0.000 2.168 57 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 57 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 57 G C 0.021 174.911 174.900 -0.016 0.000 0.977 57 G CA 0.658 45.750 45.100 -0.014 0.000 0.659 57 G HN 0.783 nan 8.290 nan 0.000 0.533 58 R N -0.804 119.685 120.500 -0.018 0.000 2.574 58 R HA 0.606 4.946 4.340 -0.000 0.000 0.288 58 R C -0.925 175.360 176.300 -0.026 0.000 1.004 58 R CA -1.128 54.959 56.100 -0.021 0.000 0.895 58 R CB 1.490 31.777 30.300 -0.021 0.000 1.191 58 R HN 0.076 nan 8.270 nan 0.000 0.444 59 I N 4.822 125.375 120.570 -0.028 0.000 2.379 59 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 59 I C 0.463 176.556 176.117 -0.040 0.000 1.063 59 I CA -0.031 61.250 61.300 -0.033 0.000 1.351 59 I CB 0.559 38.539 38.000 -0.033 0.000 1.410 59 I HN 0.490 nan 8.210 nan 0.000 0.505 60 I N 6.150 126.692 120.570 -0.046 0.000 2.603 60 I HA 0.732 4.901 4.170 -0.000 0.000 0.300 60 I C -2.707 173.368 176.117 -0.070 0.000 1.017 60 I CA -2.331 58.934 61.300 -0.058 0.000 1.098 60 I CB 2.385 40.349 38.000 -0.059 0.000 1.279 60 I HN 0.262 nan 8.210 nan 0.000 0.437 61 P HA 0.212 nan 4.420 nan 0.000 0.288 61 P C -0.731 176.490 177.300 -0.132 0.000 1.267 61 P CA -0.304 62.735 63.100 -0.102 0.000 0.815 61 P CB 2.051 33.689 31.700 -0.104 0.000 0.989 62 V N 2.350 122.196 119.914 -0.114 0.000 2.409 62 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 62 V C -0.386 175.648 176.094 -0.099 0.000 1.020 62 V CA -0.682 61.543 62.300 -0.125 0.000 0.848 62 V CB 1.443 33.222 31.823 -0.073 0.000 0.990 62 V HN 0.218 nan 8.190 nan 0.000 0.430 63 V N 4.612 124.439 119.914 -0.145 0.000 3.109 63 V HA 0.426 4.546 4.120 -0.000 0.000 0.317 63 V C 0.253 176.421 176.094 0.122 0.000 1.074 63 V CA -0.595 61.717 62.300 0.020 0.000 1.033 63 V CB 1.870 33.703 31.823 0.016 0.000 1.111 63 V HN 1.082 nan 8.190 nan 0.000 0.458 64 N N 0.927 119.786 118.700 0.265 0.000 2.469 64 N HA 0.267 5.006 4.740 -0.000 0.000 0.253 64 N C 0.526 176.240 175.510 0.340 0.000 0.970 64 N CA -0.592 52.635 53.050 0.295 0.000 0.940 64 N CB 1.057 39.767 38.487 0.371 0.000 1.128 64 N HN 0.586 nan 8.380 nan 0.000 0.503 65 L N 4.711 126.137 121.223 0.339 0.000 2.046 65 L HA 0.014 4.353 4.340 -0.000 0.000 0.208 65 L C 2.044 179.062 176.870 0.247 0.000 1.077 65 L CA 1.843 56.877 54.840 0.324 0.000 0.747 65 L CB -0.968 41.279 42.059 0.312 0.000 0.896 65 L HN 0.765 nan 8.230 nan 0.000 0.432 66 A N -0.459 122.533 122.820 0.286 0.000 1.836 66 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 66 A C 2.212 179.964 177.584 0.281 0.000 1.214 66 A CA 2.075 54.302 52.037 0.317 0.000 0.636 66 A CB -0.784 18.521 19.000 0.509 0.000 0.847 66 A HN 0.345 nan 8.150 nan 0.000 0.451 67 K N -0.581 120.023 120.400 0.341 0.000 2.207 67 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 67 K C 1.748 178.438 176.600 0.149 0.000 1.046 67 K CA 1.678 58.068 56.287 0.171 0.000 0.929 67 K CB -0.701 31.915 32.500 0.194 0.000 0.720 67 K HN 0.679 nan 8.250 nan 0.000 0.463 68 I N 0.153 120.815 120.570 0.152 0.000 2.617 68 I HA -0.192 3.977 4.170 -0.000 0.000 0.256 68 I C 1.461 177.580 176.117 0.003 0.000 1.167 68 I CA 0.496 61.794 61.300 -0.003 0.000 1.469 68 I CB 0.230 38.222 38.000 -0.013 0.000 1.098 68 I HN 0.012 nan 8.210 nan 0.000 0.436 69 L N 0.413 121.676 121.223 0.066 0.000 2.286 69 L HA 0.322 4.661 4.340 -0.000 0.000 0.203 69 L C 1.326 178.304 176.870 0.181 0.000 1.068 69 L CA 1.576 56.461 54.840 0.075 0.000 0.811 69 L CB -1.297 40.762 42.059 -0.001 0.000 0.989 69 L HN 0.378 nan 8.230 nan 0.000 0.467 70 G N 1.255 110.145 108.800 0.150 0.000 2.526 70 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.225 70 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.225 70 G C -0.083 174.907 174.900 0.150 0.000 1.120 70 G CA 0.371 45.547 45.100 0.127 0.000 0.904 70 G HN 0.401 nan 8.290 nan 0.000 0.498 71 I N -2.999 117.669 120.570 0.164 0.000 3.322 71 I HA 0.865 5.035 4.170 -0.000 0.000 0.313 71 I C 0.495 176.715 176.117 0.170 0.000 1.129 71 I CA -1.217 60.181 61.300 0.164 0.000 0.963 71 I CB 1.497 39.610 38.000 0.189 0.000 1.273 71 I HN 0.057 nan 8.210 nan 0.000 0.473 72 S N 1.887 117.676 115.700 0.148 0.000 2.573 72 S HA 0.238 4.707 4.470 -0.000 0.000 0.297 72 S C -0.660 174.091 174.600 0.252 0.000 1.280 72 S CA 0.209 58.505 58.200 0.161 0.000 1.061 72 S CB -0.313 62.953 63.200 0.110 0.000 0.812 72 S HN 0.469 nan 8.310 nan 0.000 0.500 73 F N 1.767 121.751 119.950 0.057 0.000 2.643 73 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 73 F C -1.278 174.554 175.800 0.053 0.000 1.096 73 F CA -1.233 56.805 58.000 0.063 0.000 0.953 73 F CB 1.976 41.020 39.000 0.072 0.000 1.345 73 F HN 0.470 nan 8.300 nan 0.000 0.468 74 D N 3.368 123.509 120.400 -0.431 0.000 3.198 74 D HA 0.064 4.704 4.640 -0.000 0.000 0.237 74 D C 0.533 176.613 176.300 -0.367 0.000 1.468 74 D CA 0.104 53.978 54.000 -0.211 0.000 0.948 74 D CB 0.478 41.264 40.800 -0.023 0.000 1.479 74 D HN 0.720 nan 8.370 nan 0.000 0.611 75 E N 0.415 120.288 120.200 -0.545 0.000 2.348 75 E HA -0.309 4.041 4.350 -0.000 0.000 0.234 75 E C 1.615 178.128 176.600 -0.145 0.000 1.110 75 E CA 1.921 58.141 56.400 -0.301 0.000 0.987 75 E CB 0.223 29.894 29.700 -0.049 0.000 0.834 75 E HN 0.415 nan 8.360 nan 0.000 0.468 76 Q N -0.560 119.193 119.800 -0.078 0.000 2.234 76 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 76 Q C 1.882 177.852 176.000 -0.050 0.000 0.980 76 Q CA 1.416 57.194 55.803 -0.042 0.000 0.869 76 Q CB -0.055 28.674 28.738 -0.014 0.000 0.912 76 Q HN 0.138 nan 8.270 nan 0.000 0.436 77 K N -0.572 119.784 120.400 -0.075 0.000 2.242 77 K HA 0.167 4.486 4.320 -0.000 0.000 0.200 77 K C 0.721 177.284 176.600 -0.062 0.000 1.050 77 K CA 0.168 56.420 56.287 -0.058 0.000 0.981 77 K CB 0.173 32.643 32.500 -0.049 0.000 0.795 77 K HN 0.166 nan 8.250 nan 0.000 0.477 78 M N 1.563 121.102 119.600 -0.102 0.000 2.356 78 M HA -0.009 4.471 4.480 -0.000 0.000 0.348 78 M C 0.281 176.553 176.300 -0.046 0.000 1.595 78 M CA 1.037 56.289 55.300 -0.080 0.000 1.095 78 M CB 0.189 32.712 32.600 -0.128 0.000 1.963 78 M HN -0.038 nan 8.290 nan 0.000 0.459 79 K N 0.494 120.881 120.400 -0.022 0.000 2.481 79 K HA 0.221 4.541 4.320 -0.000 0.000 0.210 79 K C -0.315 176.282 176.600 -0.006 0.000 1.161 79 K CA -0.007 56.272 56.287 -0.014 0.000 1.023 79 K CB 1.084 33.578 32.500 -0.009 0.000 0.971 79 K HN 0.496 nan 8.250 nan 0.000 0.577 80 S N 1.177 116.875 115.700 -0.002 0.000 2.500 80 S HA 0.519 4.989 4.470 -0.000 0.000 0.301 80 S C -0.538 174.059 174.600 -0.005 0.000 1.092 80 S CA -0.673 57.526 58.200 -0.002 0.000 1.030 80 S CB 1.700 64.903 63.200 0.005 0.000 1.031 80 S HN 0.085 nan 8.310 nan 0.000 0.483 81 I N 2.992 123.559 120.570 -0.005 0.000 2.378 81 I HA 0.398 4.567 4.170 -0.000 0.000 0.291 81 I C -0.714 175.404 176.117 0.001 0.000 0.992 81 I CA -0.535 60.766 61.300 0.001 0.000 1.154 81 I CB 1.277 39.273 38.000 -0.007 0.000 1.315 81 I HN 0.495 nan 8.210 nan 0.000 0.448 82 I N 7.287 127.871 120.570 0.022 0.000 2.276 82 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 82 I C -0.064 176.094 176.117 0.069 0.000 1.109 82 I CA -0.555 60.756 61.300 0.019 0.000 1.229 82 I CB 0.618 38.596 38.000 -0.037 0.000 1.452 82 I HN 0.224 nan 8.210 nan 0.000 0.497 83 V N 5.300 125.224 119.914 0.016 0.000 2.614 83 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 83 V C 0.602 176.694 176.094 -0.003 0.000 1.049 83 V CA -0.287 62.013 62.300 -0.000 0.000 1.038 83 V CB 1.151 32.963 31.823 -0.020 0.000 0.980 83 V HN 0.809 nan 8.190 nan 0.000 0.481 84 A N 5.226 128.045 122.820 -0.002 0.000 2.427 84 A HA 0.751 5.070 4.320 -0.000 0.000 0.298 84 A C -0.454 177.118 177.584 -0.021 0.000 1.036 84 A CA -0.788 51.236 52.037 -0.022 0.000 0.701 84 A CB 1.453 20.425 19.000 -0.047 0.000 1.250 84 A HN 0.779 nan 8.150 nan 0.000 0.412 85 R N 0.504 120.989 120.500 -0.025 0.000 2.674 85 R HA 0.801 5.141 4.340 -0.000 0.000 0.266 85 R C 0.127 176.416 176.300 -0.019 0.000 1.016 85 R CA 0.433 56.520 56.100 -0.021 0.000 1.062 85 R CB 1.826 32.115 30.300 -0.018 0.000 1.142 85 R HN 0.925 nan 8.270 nan 0.000 0.517 86 T N -0.251 114.294 114.554 -0.015 0.000 2.631 86 T HA 0.186 4.536 4.350 -0.000 0.000 0.261 86 T C -1.105 173.591 174.700 -0.007 0.000 1.109 86 T CA -0.601 61.492 62.100 -0.011 0.000 1.180 86 T CB 0.383 69.246 68.868 -0.009 0.000 1.756 86 T HN 0.371 nan 8.240 nan 0.000 0.443 87 K N 2.503 122.900 120.400 -0.005 0.000 2.652 87 K HA 0.291 4.611 4.320 -0.000 0.000 0.239 87 K C -0.668 175.929 176.600 -0.005 0.000 1.235 87 K CA 0.590 56.875 56.287 -0.003 0.000 1.191 87 K CB -1.478 31.022 32.500 -0.000 0.000 1.348 87 K HN 0.566 nan 8.250 nan 0.000 0.239 88 D N -0.445 119.950 120.400 -0.007 0.000 2.927 88 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 88 D C -1.079 175.214 176.300 -0.012 0.000 1.163 88 D CA 0.706 54.700 54.000 -0.010 0.000 0.801 88 D CB -0.601 40.194 40.800 -0.008 0.000 0.975 88 D HN 0.111 nan 8.370 nan 0.000 0.413 89 V N 0.918 120.823 119.914 -0.015 0.000 3.076 89 V HA 0.047 4.166 4.120 -0.000 0.000 0.374 89 V C 0.349 176.425 176.094 -0.030 0.000 1.303 89 V CA -0.736 61.552 62.300 -0.020 0.000 1.602 89 V CB 0.675 32.491 31.823 -0.012 0.000 1.167 89 V HN 0.239 nan 8.190 nan 0.000 0.596 90 E N 1.250 121.429 120.200 -0.035 0.000 2.529 90 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 90 E C -0.620 175.934 176.600 -0.077 0.000 0.966 90 E CA 0.338 56.710 56.400 -0.046 0.000 0.937 90 E CB 1.422 31.096 29.700 -0.042 0.000 0.923 90 E HN 0.353 nan 8.360 nan 0.000 0.468 91 V N 1.742 121.593 119.914 -0.104 0.000 2.777 91 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 91 V C 0.241 176.176 176.094 -0.264 0.000 1.112 91 V CA -1.038 61.130 62.300 -0.219 0.000 0.917 91 V CB 2.194 33.826 31.823 -0.320 0.000 1.018 91 V HN 0.774 nan 8.190 nan 0.000 0.426 92 G N 2.106 110.731 108.800 -0.292 0.000 2.389 92 G HA2 0.749 4.708 3.960 -0.000 0.000 0.328 92 G HA3 0.749 4.708 3.960 -0.000 0.000 0.328 92 G C -1.454 173.241 174.900 -0.340 0.000 1.133 92 G CA -0.376 44.611 45.100 -0.189 0.000 0.891 92 G HN 0.372 nan 8.290 nan 0.000 0.485 93 F N 0.425 120.339 119.950 -0.060 0.000 2.482 93 F HA 0.428 4.955 4.527 -0.000 0.000 0.331 93 F C 0.214 175.993 175.800 -0.034 0.000 1.115 93 F CA -0.797 57.191 58.000 -0.019 0.000 0.955 93 F CB 2.289 41.291 39.000 0.004 0.000 1.136 93 F HN 0.149 nan 8.300 nan 0.000 0.452 94 L N 5.303 126.618 121.223 0.153 0.000 2.292 94 L HA 0.805 5.145 4.340 -0.000 0.000 0.284 94 L C -0.812 176.106 176.870 0.081 0.000 1.065 94 L CA -0.668 54.218 54.840 0.076 0.000 0.806 94 L CB 1.092 43.179 42.059 0.048 0.000 1.175 94 L HN 0.600 nan 8.230 nan 0.000 0.431 95 V N 0.468 120.403 119.914 0.035 0.000 3.188 95 V HA 0.427 4.546 4.120 -0.000 0.000 0.305 95 V C 0.111 176.231 176.094 0.042 0.000 1.232 95 V CA -0.779 61.558 62.300 0.063 0.000 1.043 95 V CB 1.724 33.598 31.823 0.085 0.000 1.068 95 V HN 0.618 nan 8.190 nan 0.000 0.439 96 D N 1.271 121.704 120.400 0.056 0.000 2.106 96 D HA -0.051 4.589 4.640 -0.000 0.000 0.191 96 D C 0.960 177.283 176.300 0.038 0.000 0.997 96 D CA 2.659 56.675 54.000 0.028 0.000 0.834 96 D CB -0.008 40.809 40.800 0.028 0.000 0.956 96 D HN 0.848 nan 8.370 nan 0.000 0.448 97 R N -2.229 118.317 120.500 0.076 0.000 2.728 97 R HA 0.556 4.896 4.340 -0.000 0.000 0.274 97 R C -1.872 174.500 176.300 0.121 0.000 1.032 97 R CA -0.826 55.316 56.100 0.070 0.000 0.866 97 R CB 1.287 31.615 30.300 0.047 0.000 1.263 97 R HN -0.105 nan 8.270 nan 0.000 0.475 98 V N 2.881 122.852 119.914 0.095 0.000 2.495 98 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 98 V C 0.472 176.618 176.094 0.086 0.000 1.031 98 V CA -0.926 61.451 62.300 0.128 0.000 0.871 98 V CB 1.735 33.613 31.823 0.092 0.000 0.988 98 V HN 0.706 nan 8.190 nan 0.000 0.432 99 L N 5.195 126.471 121.223 0.087 0.000 2.071 99 L HA 0.522 4.862 4.340 -0.000 0.000 0.201 99 L C 1.165 178.059 176.870 0.041 0.000 1.076 99 L CA 1.898 56.766 54.840 0.046 0.000 0.755 99 L CB -1.480 40.593 42.059 0.024 0.000 0.915 99 L HN 0.890 nan 8.230 nan 0.000 0.445 100 G N -1.064 107.767 108.800 0.051 0.000 2.368 100 G HA2 0.277 4.237 3.960 -0.000 0.000 0.269 100 G HA3 0.277 4.237 3.960 -0.000 0.000 0.269 100 G C -1.312 173.612 174.900 0.039 0.000 1.291 100 G CA -0.120 45.005 45.100 0.041 0.000 0.903 100 G HN 0.096 nan 8.290 nan 0.000 0.483 101 V N -1.549 118.380 119.914 0.025 0.000 2.532 101 V HA 0.887 5.007 4.120 -0.000 0.000 0.295 101 V C -0.255 175.836 176.094 -0.005 0.000 1.041 101 V CA -0.976 61.332 62.300 0.014 0.000 0.926 101 V CB 1.373 33.204 31.823 0.014 0.000 0.992 101 V HN 0.821 nan 8.190 nan 0.000 0.457 102 L N 3.539 124.746 121.223 -0.027 0.000 2.330 102 L HA 0.611 4.950 4.340 -0.000 0.000 0.271 102 L C 0.223 177.069 176.870 -0.042 0.000 1.013 102 L CA -0.664 54.153 54.840 -0.038 0.000 0.816 102 L CB 1.768 43.789 42.059 -0.063 0.000 1.287 102 L HN 0.874 nan 8.230 nan 0.000 0.435 103 R N 4.140 124.631 120.500 -0.014 0.000 2.287 103 R HA 0.405 4.745 4.340 -0.000 0.000 0.327 103 R C -0.872 175.450 176.300 0.037 0.000 1.109 103 R CA -0.480 55.633 56.100 0.020 0.000 1.013 103 R CB 0.105 30.421 30.300 0.027 0.000 1.126 103 R HN 0.454 nan 8.270 nan 0.000 0.503 104 I N 1.594 122.210 120.570 0.076 0.000 3.514 104 I HA 0.508 4.677 4.170 -0.000 0.000 0.300 104 I C 0.906 177.189 176.117 0.276 0.000 1.194 104 I CA -0.509 60.878 61.300 0.146 0.000 0.968 104 I CB 1.396 39.444 38.000 0.080 0.000 1.418 104 I HN 0.667 nan 8.210 nan 0.000 0.614 105 T N -0.878 113.783 114.554 0.179 0.000 2.652 105 T HA 0.066 4.415 4.350 -0.000 0.000 0.303 105 T C 0.687 175.328 174.700 -0.097 0.000 1.738 105 T CA -0.431 61.654 62.100 -0.025 0.000 0.969 105 T CB 0.710 69.570 68.868 -0.014 0.000 1.778 105 T HN 0.648 nan 8.240 nan 0.000 0.494 106 E N 1.136 121.251 120.200 -0.143 0.000 2.068 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.207 106 E C 1.409 177.974 176.600 -0.059 0.000 1.032 106 E CA 2.661 58.994 56.400 -0.111 0.000 0.839 106 E CB -0.455 29.190 29.700 -0.092 0.000 0.758 106 E HN 0.609 nan 8.360 nan 0.000 0.457 107 N N 0.942 119.617 118.700 -0.042 0.000 2.000 107 N HA -0.238 4.502 4.740 -0.000 0.000 0.197 107 N C 2.020 177.518 175.510 -0.019 0.000 1.076 107 N CA 1.795 54.830 53.050 -0.025 0.000 0.869 107 N CB -1.132 37.344 38.487 -0.019 0.000 1.068 107 N HN 0.222 nan 8.380 nan 0.000 0.426 108 Q N 0.634 120.427 119.800 -0.012 0.000 2.182 108 Q HA -0.159 4.180 4.340 -0.000 0.000 0.213 108 Q C 0.192 176.186 176.000 -0.009 0.000 1.000 108 Q CA 1.227 57.024 55.803 -0.009 0.000 0.889 108 Q CB -0.768 27.968 28.738 -0.003 0.000 0.932 108 Q HN 0.525 nan 8.270 nan 0.000 0.415 109 L N 0.342 121.561 121.223 -0.008 0.000 2.540 109 L HA 0.204 4.544 4.340 -0.000 0.000 0.276 109 L C -0.428 176.447 176.870 0.008 0.000 1.212 109 L CA 0.228 55.069 54.840 0.002 0.000 0.893 109 L CB 0.325 42.372 42.059 -0.020 0.000 1.138 109 L HN -0.082 nan 8.230 nan 0.000 0.491 110 D N 4.014 124.432 120.400 0.030 0.000 2.896 110 D HA 0.624 5.264 4.640 -0.000 0.000 0.241 110 D C -1.554 174.779 176.300 0.055 0.000 1.188 110 D CA -0.381 53.638 54.000 0.031 0.000 0.879 110 D CB 1.611 42.424 40.800 0.022 0.000 1.553 110 D HN 0.722 nan 8.370 nan 0.000 0.515 111 L N 2.065 123.315 121.223 0.045 0.000 2.455 111 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 111 L C -0.912 175.980 176.870 0.037 0.000 0.968 111 L CA -0.493 54.380 54.840 0.054 0.000 0.827 111 L CB 2.642 44.740 42.059 0.064 0.000 1.317 111 L HN 0.472 nan 8.230 nan 0.000 0.407 112 T N 0.958 115.536 114.554 0.039 0.000 4.349 112 T HA 0.054 4.404 4.350 -0.000 0.000 0.404 112 T C -0.226 174.494 174.700 0.033 0.000 0.993 112 T CA -0.542 61.574 62.100 0.027 0.000 1.025 112 T CB 0.827 69.705 68.868 0.017 0.000 1.219 112 T HN 0.605 nan 8.240 nan 0.000 0.451 113 N N 1.524 120.245 118.700 0.034 0.000 2.236 113 N HA 0.144 4.884 4.740 -0.000 0.000 0.196 113 N C 1.460 176.984 175.510 0.022 0.000 1.114 113 N CA 0.069 53.143 53.050 0.040 0.000 0.859 113 N CB 0.556 39.073 38.487 0.051 0.000 0.982 113 N HN 0.385 nan 8.380 nan 0.000 0.493 114 V N -0.884 119.036 119.914 0.010 0.000 3.623 114 V HA 0.139 4.259 4.120 -0.000 0.000 0.271 114 V C 1.528 177.612 176.094 -0.016 0.000 1.248 114 V CA 0.854 63.152 62.300 -0.003 0.000 1.156 114 V CB -0.382 31.439 31.823 -0.003 0.000 0.870 114 V HN 0.248 nan 8.190 nan 0.000 0.453 115 S N -0.348 115.347 115.700 -0.010 0.000 2.503 115 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 115 S C 0.413 174.985 174.600 -0.046 0.000 0.999 115 S CA 0.044 58.231 58.200 -0.021 0.000 0.914 115 S CB -0.066 63.132 63.200 -0.003 0.000 0.782 115 S HN 0.753 nan 8.310 nan 0.000 0.520 116 D N 0.733 121.110 120.400 -0.037 0.000 2.163 116 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 116 D C 1.082 177.278 176.300 -0.174 0.000 1.035 116 D CA -0.479 53.467 54.000 -0.091 0.000 0.872 116 D CB 1.176 42.024 40.800 0.079 0.000 1.183 116 D HN 0.066 nan 8.370 nan 0.000 0.445 117 K N 1.489 121.627 120.400 -0.437 0.000 2.166 117 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 117 K C 0.167 176.632 176.600 -0.225 0.000 1.052 117 K CA 0.586 56.656 56.287 -0.362 0.000 0.969 117 K CB -0.138 32.101 32.500 -0.435 0.000 0.761 117 K HN 0.418 nan 8.250 nan 0.000 0.459 118 F N 3.152 123.097 119.950 -0.008 0.000 2.462 118 F HA 0.530 5.057 4.527 -0.000 0.000 0.354 118 F C 1.243 177.037 175.800 -0.010 0.000 1.192 118 F CA -1.469 56.526 58.000 -0.009 0.000 1.173 118 F CB -0.631 38.363 39.000 -0.010 0.000 1.402 118 F HN 0.148 nan 8.300 nan 0.000 0.595 119 G N 3.417 112.321 108.800 0.174 0.000 3.208 119 G HA2 -0.337 3.623 3.960 -0.000 0.000 1.016 119 G HA3 -0.337 3.623 3.960 -0.000 0.000 1.016 119 G C 1.467 176.427 174.900 0.100 0.000 1.026 119 G CA 0.326 45.490 45.100 0.107 0.000 0.854 119 G HN 0.587 nan 8.290 nan 0.000 1.121 120 K N -0.149 120.285 120.400 0.057 0.000 2.362 120 K HA -0.111 4.208 4.320 -0.000 0.000 0.202 120 K C 2.467 179.078 176.600 0.019 0.000 1.045 120 K CA 1.305 57.612 56.287 0.034 0.000 0.936 120 K CB -0.305 32.207 32.500 0.021 0.000 0.747 120 K HN 0.363 nan 8.250 nan 0.000 0.467 121 K N 1.215 121.632 120.400 0.028 0.000 2.052 121 K HA -0.133 4.187 4.320 -0.000 0.000 0.215 121 K C 0.835 177.386 176.600 -0.082 0.000 1.053 121 K CA 1.585 57.855 56.287 -0.029 0.000 0.934 121 K CB -0.185 32.289 32.500 -0.044 0.000 0.717 121 K HN 0.241 nan 8.250 nan 0.000 0.450 122 S N -0.584 115.098 115.700 -0.030 0.000 2.489 122 S HA 0.307 4.777 4.470 -0.000 0.000 0.291 122 S C 0.416 175.001 174.600 -0.025 0.000 1.151 122 S CA -0.895 57.271 58.200 -0.056 0.000 1.082 122 S CB 2.024 65.253 63.200 0.049 0.000 1.019 122 S HN 0.102 nan 8.310 nan 0.000 0.492 123 K N 1.882 122.208 120.400 -0.124 0.000 2.062 123 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 123 K C 1.105 177.773 176.600 0.114 0.000 1.051 123 K CA 1.087 57.331 56.287 -0.072 0.000 0.941 123 K CB -0.239 32.051 32.500 -0.349 0.000 0.719 123 K HN 0.898 nan 8.250 nan 0.000 0.440 124 G N -0.360 108.555 108.800 0.190 0.000 2.348 124 G HA2 0.243 4.202 3.960 -0.000 0.000 0.296 124 G HA3 0.243 4.202 3.960 -0.000 0.000 0.296 124 G C -2.267 172.755 174.900 0.202 0.000 1.258 124 G CA -0.774 44.452 45.100 0.209 0.000 0.868 124 G HN -0.043 nan 8.290 nan 0.000 0.488 125 L N 1.716 123.023 121.223 0.140 0.000 2.316 125 L HA 0.680 5.020 4.340 -0.000 0.000 0.280 125 L C -0.239 176.660 176.870 0.049 0.000 1.006 125 L CA -0.633 54.261 54.840 0.090 0.000 0.836 125 L CB 0.739 42.834 42.059 0.061 0.000 1.221 125 L HN 0.328 nan 8.230 nan 0.000 0.418 126 V N 5.669 125.592 119.914 0.015 0.000 2.498 126 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 126 V C 0.270 176.346 176.094 -0.031 0.000 1.048 126 V CA -0.515 61.762 62.300 -0.039 0.000 0.967 126 V CB 1.664 33.415 31.823 -0.120 0.000 0.988 126 V HN 0.669 nan 8.190 nan 0.000 0.473 127 K N 2.839 123.224 120.400 -0.025 0.000 2.575 127 K HA 0.370 4.690 4.320 -0.000 0.000 0.236 127 K C -0.573 176.013 176.600 -0.023 0.000 0.976 127 K CA -0.223 56.051 56.287 -0.021 0.000 0.985 127 K CB 1.165 33.658 32.500 -0.012 0.000 1.198 127 K HN 0.695 nan 8.250 nan 0.000 0.464 128 T N 3.771 118.308 114.554 -0.028 0.000 2.853 128 T HA 0.146 4.496 4.350 -0.000 0.000 0.317 128 T C -0.999 173.689 174.700 -0.020 0.000 1.059 128 T CA -0.167 61.919 62.100 -0.024 0.000 0.954 128 T CB -0.053 68.797 68.868 -0.030 0.000 0.994 128 T HN 0.802 nan 8.240 nan 0.000 0.479 129 D N 3.171 123.562 120.400 -0.015 0.000 2.904 129 D HA -0.057 4.583 4.640 -0.000 0.000 0.231 129 D C 1.057 177.349 176.300 -0.014 0.000 1.185 129 D CA 1.515 55.507 54.000 -0.013 0.000 0.783 129 D CB -1.458 39.336 40.800 -0.011 0.000 0.961 129 D HN 1.135 nan 8.370 nan 0.000 0.409 130 G N 1.319 110.111 108.800 -0.014 0.000 5.259 130 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.288 130 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.288 130 G C 0.353 175.243 174.900 -0.017 0.000 1.534 130 G CA 0.479 45.571 45.100 -0.013 0.000 1.031 130 G HN 1.180 nan 8.290 nan 0.000 0.724 131 R N 1.282 121.770 120.500 -0.020 0.000 2.478 131 R HA 0.226 4.566 4.340 -0.000 0.000 0.281 131 R C -0.539 175.744 176.300 -0.029 0.000 0.939 131 R CA 0.343 56.428 56.100 -0.026 0.000 1.120 131 R CB -0.156 30.126 30.300 -0.031 0.000 0.885 131 R HN 0.396 nan 8.270 nan 0.000 0.415 132 L N 4.402 125.608 121.223 -0.029 0.000 2.312 132 L HA 0.493 4.832 4.340 -0.000 0.000 0.281 132 L C 0.220 177.064 176.870 -0.044 0.000 1.070 132 L CA -0.326 54.498 54.840 -0.027 0.000 0.805 132 L CB 1.019 43.068 42.059 -0.017 0.000 1.174 132 L HN 0.597 nan 8.230 nan 0.000 0.434 133 I N 3.508 124.050 120.570 -0.047 0.000 2.569 133 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 133 I C -0.838 175.249 176.117 -0.049 0.000 1.088 133 I CA -0.688 60.565 61.300 -0.079 0.000 1.047 133 I CB 2.275 40.212 38.000 -0.105 0.000 1.237 133 I HN 0.386 nan 8.210 nan 0.000 0.421 134 I N 5.942 126.465 120.570 -0.079 0.000 2.395 134 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 134 I C -0.408 175.687 176.117 -0.036 0.000 1.023 134 I CA -0.010 61.273 61.300 -0.028 0.000 1.350 134 I CB 0.183 38.154 38.000 -0.049 0.000 1.409 134 I HN 0.418 nan 8.210 nan 0.000 0.507 135 Y N 7.536 127.768 120.300 -0.114 0.000 2.854 135 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 135 Y C -0.889 174.954 175.900 -0.094 0.000 1.037 135 Y CA -1.553 56.477 58.100 -0.115 0.000 1.263 135 Y CB 0.401 38.836 38.460 -0.042 0.000 1.120 135 Y HN 0.434 nan 8.280 nan 0.000 0.532 136 L N 2.687 123.752 121.223 -0.264 0.000 2.375 136 L HA 0.345 4.684 4.340 -0.000 0.000 0.271 136 L C 0.048 176.757 176.870 -0.268 0.000 1.107 136 L CA -0.639 54.033 54.840 -0.280 0.000 0.806 136 L CB 0.575 42.450 42.059 -0.307 0.000 1.146 136 L HN 0.483 nan 8.230 nan 0.000 0.447 137 D N 1.965 122.244 120.400 -0.200 0.000 2.453 137 D HA 0.068 4.708 4.640 -0.000 0.000 0.223 137 D C 1.037 177.310 176.300 -0.044 0.000 1.183 137 D CA -0.037 53.874 54.000 -0.149 0.000 0.933 137 D CB 0.784 41.514 40.800 -0.117 0.000 1.038 137 D HN 0.787 nan 8.370 nan 0.000 0.513 138 I N 3.213 123.792 120.570 0.016 0.000 2.179 138 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 138 I C 1.417 177.484 176.117 -0.083 0.000 1.088 138 I CA 1.254 62.507 61.300 -0.079 0.000 1.357 138 I CB 0.178 37.914 38.000 -0.440 0.000 1.051 138 I HN 0.313 nan 8.210 nan 0.000 0.409 139 D N 0.658 121.018 120.400 -0.067 0.000 2.220 139 D HA -0.254 4.386 4.640 -0.000 0.000 0.198 139 D C 2.071 178.362 176.300 -0.015 0.000 1.001 139 D CA 1.479 55.456 54.000 -0.037 0.000 0.875 139 D CB 0.126 40.910 40.800 -0.026 0.000 0.921 139 D HN 0.376 nan 8.370 nan 0.000 0.454 140 K N -0.547 119.843 120.400 -0.015 0.000 2.276 140 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 140 K C 2.103 178.708 176.600 0.009 0.000 1.052 140 K CA 0.214 56.499 56.287 -0.003 0.000 0.984 140 K CB 0.224 32.720 32.500 -0.008 0.000 0.836 140 K HN 0.252 nan 8.250 nan 0.000 0.490 141 I N -0.168 120.409 120.570 0.011 0.000 2.916 141 I HA -0.153 4.017 4.170 -0.000 0.000 0.267 141 I C 1.616 177.785 176.117 0.087 0.000 1.263 141 I CA 1.065 62.386 61.300 0.035 0.000 1.471 141 I CB 0.027 38.053 38.000 0.043 0.000 1.089 141 I HN 0.083 nan 8.210 nan 0.000 0.468 142 I N 0.950 121.573 120.570 0.088 0.000 2.277 142 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 142 I C 2.437 178.588 176.117 0.057 0.000 1.094 142 I CA 1.030 62.394 61.300 0.108 0.000 1.393 142 I CB -0.209 37.839 38.000 0.080 0.000 1.078 142 I HN 0.219 nan 8.210 nan 0.000 0.417 143 E N 1.302 121.523 120.200 0.035 0.000 2.171 143 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 143 E C 1.791 178.406 176.600 0.025 0.000 0.997 143 E CA 1.248 57.663 56.400 0.025 0.000 0.810 143 E CB -0.050 29.660 29.700 0.016 0.000 0.738 143 E HN 0.340 nan 8.360 nan 0.000 0.467 144 E N -0.775 119.437 120.200 0.020 0.000 2.515 144 E HA -0.088 4.262 4.350 -0.000 0.000 0.201 144 E C 1.327 177.933 176.600 0.011 0.000 1.071 144 E CA 0.678 57.080 56.400 0.004 0.000 0.880 144 E CB 0.183 29.868 29.700 -0.025 0.000 0.828 144 E HN 0.493 nan 8.360 nan 0.000 0.540 145 I N -1.330 119.267 120.570 0.046 0.000 3.746 145 I HA -0.092 4.077 4.170 -0.000 0.000 0.262 145 I C 2.384 178.555 176.117 0.089 0.000 1.153 145 I CA 0.621 61.984 61.300 0.104 0.000 1.395 145 I CB -0.636 37.455 38.000 0.152 0.000 1.589 145 I HN -0.093 nan 8.210 nan 0.000 0.441 146 T N 0.492 115.081 114.554 0.059 0.000 2.896 146 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 146 T C 0.889 175.610 174.700 0.035 0.000 1.104 146 T CA 0.764 62.887 62.100 0.038 0.000 1.115 146 T CB -0.906 67.977 68.868 0.024 0.000 0.843 146 T HN 0.086 nan 8.240 nan 0.000 0.523 147 V N 0.000 119.937 119.914 0.039 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.319 62.300 0.033 0.000 1.235 147 V CB 0.000 31.839 31.823 0.027 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556