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 3hgb_1_A DATA FIRST_RESID 22 DATA SEQUENCE SMSDIPSDLH YTAEHEWIRR SGDDTVRVGI TDYAQSALGD VVFVQLPVIG DATA SEQUENCE TAVTAGETFG EVESTKSVSD LYAPISGKVS EVNSDLDGTP QLVNSDPYGA DATA SEQUENCE GWLLDIQVDS SDVAALESAL TTLLDAEAYR GTLT 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.624 174.600 0.040 0.000 1.055 22 S CA 0.000 58.217 58.200 0.028 0.000 1.107 22 S CB 0.000 63.217 63.200 0.029 0.000 0.593 23 M N 2.318 121.942 119.600 0.039 0.000 2.217 23 M HA 0.735 5.214 4.480 -0.002 0.000 0.352 23 M C 0.732 177.075 176.300 0.071 0.000 1.376 23 M CA 0.025 55.353 55.300 0.047 0.000 1.107 23 M CB -0.727 31.890 32.600 0.029 0.000 1.723 23 M HN 1.821 nan 8.290 nan 0.000 0.461 24 S N 1.739 117.502 115.700 0.104 0.000 2.572 24 S HA 0.385 4.853 4.470 -0.002 0.000 0.279 24 S C -0.160 174.531 174.600 0.152 0.000 1.341 24 S CA -0.214 58.079 58.200 0.155 0.000 1.043 24 S CB 0.498 63.848 63.200 0.249 0.000 0.887 24 S HN 0.958 nan 8.310 nan 0.000 0.516 25 D N 1.037 121.557 120.400 0.200 0.000 2.348 25 D HA 0.314 4.953 4.640 -0.002 0.000 0.253 25 D C -0.663 175.772 176.300 0.224 0.000 1.161 25 D CA -0.232 53.881 54.000 0.187 0.000 0.876 25 D CB 0.174 41.113 40.800 0.232 0.000 1.160 25 D HN 0.583 nan 8.370 nan 0.000 0.459 26 I N 5.348 125.953 120.570 0.058 0.000 2.623 26 I HA 0.218 4.387 4.170 -0.002 0.000 0.275 26 I C -2.206 173.856 176.117 -0.092 0.000 1.108 26 I CA -1.979 59.321 61.300 -0.001 0.000 1.120 26 I CB 1.670 39.657 38.000 -0.022 0.000 1.249 26 I HN 0.189 nan 8.210 nan 0.000 0.500 27 P HA -0.029 nan 4.420 nan 0.000 0.264 27 P C 0.996 178.244 177.300 -0.088 0.000 1.183 27 P CA 0.308 63.254 63.100 -0.258 0.000 0.763 27 P CB 0.718 32.108 31.700 -0.517 0.000 0.807 28 S N 1.014 116.665 115.700 -0.082 0.000 2.515 28 S HA -0.114 4.355 4.470 -0.002 0.000 0.231 28 S C 0.994 175.542 174.600 -0.085 0.000 0.987 28 S CA 0.806 58.976 58.200 -0.050 0.000 0.936 28 S CB -0.560 62.612 63.200 -0.047 0.000 0.766 28 S HN 0.529 nan 8.310 nan 0.000 0.528 29 D N 0.836 121.164 120.400 -0.121 0.000 2.358 29 D HA 0.239 4.878 4.640 -0.002 0.000 0.224 29 D C 0.231 176.432 176.300 -0.165 0.000 1.123 29 D CA -0.273 53.652 54.000 -0.125 0.000 0.833 29 D CB -0.222 40.517 40.800 -0.101 0.000 0.946 29 D HN 0.400 nan 8.370 nan 0.000 0.505 30 L N -0.176 120.904 121.223 -0.237 0.000 2.319 30 L HA 0.489 4.828 4.340 -0.002 0.000 0.267 30 L C -0.385 176.156 176.870 -0.549 0.000 1.011 30 L CA -1.108 53.523 54.840 -0.349 0.000 0.818 30 L CB 1.785 43.517 42.059 -0.545 0.000 1.316 30 L HN -0.094 nan 8.230 nan 0.000 0.432 31 H N -0.429 118.454 119.070 -0.313 0.000 2.595 31 H HA 0.653 5.208 4.556 -0.002 0.000 0.346 31 H C -1.438 173.594 175.328 -0.493 0.000 1.181 31 H CA -0.235 55.688 56.048 -0.208 0.000 1.242 31 H CB 1.588 31.326 29.762 -0.039 0.000 1.652 31 H HN 0.266 nan 8.280 nan 0.000 0.548 32 Y N -1.214 119.170 120.300 0.140 0.000 2.615 32 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 32 Y C -0.054 175.859 175.900 0.022 0.000 1.089 32 Y CA -1.046 57.052 58.100 -0.004 0.000 1.049 32 Y CB 1.990 40.290 38.460 -0.268 0.000 1.296 32 Y HN 0.710 nan 8.280 nan 0.000 0.470 33 T N -2.164 112.482 114.554 0.153 0.000 2.940 33 T HA 0.637 4.986 4.350 -0.002 0.000 0.288 33 T C 0.893 175.672 174.700 0.132 0.000 1.033 33 T CA -0.277 61.895 62.100 0.121 0.000 1.033 33 T CB 1.748 70.665 68.868 0.082 0.000 1.079 33 T HN 0.830 nan 8.240 nan 0.000 0.496 34 A N 0.586 123.462 122.820 0.093 0.000 2.076 34 A HA -0.026 4.293 4.320 -0.002 0.000 0.220 34 A C 1.667 179.126 177.584 -0.207 0.000 1.160 34 A CA 1.361 53.411 52.037 0.021 0.000 0.653 34 A CB -0.869 18.128 19.000 -0.003 0.000 0.801 34 A HN 0.871 nan 8.150 nan 0.000 0.455 35 E N -0.492 119.653 120.200 -0.091 0.000 2.445 35 E HA 0.089 4.438 4.350 -0.002 0.000 0.189 35 E C -0.287 176.355 176.600 0.070 0.000 1.069 35 E CA 0.048 56.427 56.400 -0.036 0.000 0.871 35 E CB -0.193 29.657 29.700 0.251 0.000 0.991 35 E HN 0.616 nan 8.360 nan 0.000 0.481 36 H N -1.532 117.734 119.070 0.327 0.000 2.999 36 H HA -0.140 4.415 4.556 -0.002 0.000 0.262 36 H C -0.533 174.922 175.328 0.210 0.000 1.240 36 H CA 0.718 56.967 56.048 0.335 0.000 1.115 36 H CB -2.007 28.021 29.762 0.444 0.000 1.274 36 H HN 0.361 nan 8.280 nan 0.000 0.358 37 E N 0.751 121.067 120.200 0.194 0.000 2.222 37 E HA 0.367 4.716 4.350 -0.002 0.000 0.272 37 E C 0.651 177.323 176.600 0.120 0.000 0.982 37 E CA -0.856 55.600 56.400 0.093 0.000 0.842 37 E CB 1.492 31.212 29.700 0.034 0.000 1.144 37 E HN 0.333 nan 8.360 nan 0.000 0.397 38 W N 2.008 123.335 121.300 0.045 0.000 2.647 38 W HA 0.715 5.372 4.660 -0.005 0.000 0.353 38 W C -1.261 175.204 176.519 -0.090 0.000 1.080 38 W CA -1.090 56.156 57.345 -0.165 0.000 1.208 38 W CB 0.291 29.681 29.460 -0.115 0.000 1.396 38 W HN 0.246 nan 8.180 nan 0.000 0.573 39 I N 2.285 122.970 120.570 0.192 0.000 2.512 39 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 39 I C -0.296 175.978 176.117 0.262 0.000 1.069 39 I CA -0.898 60.496 61.300 0.157 0.000 1.056 39 I CB 2.118 40.155 38.000 0.062 0.000 1.229 39 I HN 0.484 nan 8.210 nan 0.000 0.429 40 R N 5.152 125.848 120.500 0.325 0.000 2.437 40 R HA 0.549 4.888 4.340 -0.002 0.000 0.310 40 R C -0.383 175.991 176.300 0.124 0.000 0.955 40 R CA -0.867 55.370 56.100 0.229 0.000 0.851 40 R CB 1.241 31.714 30.300 0.288 0.000 1.161 40 R HN 0.638 nan 8.270 nan 0.000 0.446 41 R N 2.462 123.011 120.500 0.082 0.000 2.351 41 R HA 0.033 4.372 4.340 -0.002 0.000 0.318 41 R C 0.341 176.654 176.300 0.021 0.000 1.055 41 R CA 0.350 56.473 56.100 0.039 0.000 0.968 41 R CB 0.609 30.924 30.300 0.025 0.000 0.974 41 R HN 0.845 nan 8.270 nan 0.000 0.439 42 S N 1.951 117.653 115.700 0.003 0.000 2.502 42 S HA 0.276 4.745 4.470 -0.002 0.000 0.215 42 S C 0.665 175.249 174.600 -0.027 0.000 1.009 42 S CA 0.112 58.298 58.200 -0.022 0.000 0.908 42 S CB 0.941 64.109 63.200 -0.053 0.000 0.801 42 S HN 0.672 nan 8.310 nan 0.000 0.505 43 G N 0.206 108.996 108.800 -0.018 0.000 2.663 43 G HA2 0.435 4.394 3.960 -0.002 0.000 0.299 43 G HA3 0.435 4.394 3.960 -0.002 0.000 0.299 43 G C -0.969 173.924 174.900 -0.012 0.000 1.372 43 G CA -0.368 44.722 45.100 -0.017 0.000 0.781 43 G HN -0.054 nan 8.290 nan 0.000 0.491 44 D N 0.039 120.433 120.400 -0.011 0.000 2.182 44 D HA -0.075 4.564 4.640 -0.002 0.000 0.201 44 D C 1.253 177.547 176.300 -0.010 0.000 0.986 44 D CA 1.956 55.951 54.000 -0.010 0.000 0.847 44 D CB 0.222 41.017 40.800 -0.009 0.000 0.942 44 D HN 0.553 nan 8.370 nan 0.000 0.467 45 D N -1.396 118.999 120.400 -0.009 0.000 2.563 45 D HA 0.052 4.691 4.640 -0.002 0.000 0.237 45 D C -0.451 175.846 176.300 -0.005 0.000 1.282 45 D CA -0.221 53.775 54.000 -0.007 0.000 0.816 45 D CB 0.026 40.824 40.800 -0.005 0.000 1.066 45 D HN -0.205 nan 8.370 nan 0.000 0.501 46 T N 0.258 114.808 114.554 -0.007 0.000 2.886 46 T HA 0.581 4.930 4.350 -0.002 0.000 0.292 46 T C -0.356 174.343 174.700 -0.002 0.000 1.012 46 T CA -0.717 61.380 62.100 -0.005 0.000 0.982 46 T CB 2.349 71.208 68.868 -0.014 0.000 1.018 46 T HN 0.134 nan 8.240 nan 0.000 0.451 47 V N 1.067 120.985 119.914 0.007 0.000 2.864 47 V HA 0.816 4.935 4.120 -0.002 0.000 0.314 47 V C -0.370 175.733 176.094 0.016 0.000 1.073 47 V CA -1.369 60.942 62.300 0.019 0.000 0.956 47 V CB 1.850 33.687 31.823 0.024 0.000 1.023 47 V HN 0.854 nan 8.190 nan 0.000 0.435 48 R N 2.042 122.564 120.500 0.037 0.000 2.474 48 R HA 0.833 5.172 4.340 -0.002 0.000 0.295 48 R C -1.508 174.743 176.300 -0.082 0.000 0.980 48 R CA -0.426 55.686 56.100 0.020 0.000 0.934 48 R CB 1.916 32.243 30.300 0.045 0.000 1.101 48 R HN 0.771 nan 8.270 nan 0.000 0.469 49 V N 3.007 122.764 119.914 -0.261 0.000 2.735 49 V HA 0.814 4.933 4.120 -0.002 0.000 0.310 49 V C 0.232 175.725 176.094 -1.001 0.000 1.061 49 V CA -0.377 61.566 62.300 -0.595 0.000 0.913 49 V CB 1.822 33.532 31.823 -0.189 0.000 1.005 49 V HN 1.023 nan 8.190 nan 0.000 0.428 50 G N 2.698 110.415 108.800 -1.804 0.000 2.749 50 G HA2 0.780 4.739 3.960 -0.002 0.000 0.300 50 G HA3 0.780 4.739 3.960 -0.002 0.000 0.300 50 G C -1.232 173.179 174.900 -0.816 0.000 1.352 50 G CA -0.679 43.702 45.100 -1.199 0.000 0.789 50 G HN 0.940 nan 8.290 nan 0.000 0.509 51 I N -1.263 119.206 120.570 -0.168 0.000 2.707 51 I HA 0.749 4.918 4.170 -0.002 0.000 0.309 51 I C 0.680 177.010 176.117 0.355 0.000 1.001 51 I CA -0.778 60.582 61.300 0.099 0.000 1.129 51 I CB 2.072 40.120 38.000 0.079 0.000 1.308 51 I HN 0.622 nan 8.210 nan 0.000 0.466 52 T N -0.558 114.249 114.554 0.421 0.000 2.788 52 T HA 0.083 4.432 4.350 -0.002 0.000 0.287 52 T C 0.704 175.487 174.700 0.138 0.000 1.007 52 T CA 0.100 62.449 62.100 0.416 0.000 1.005 52 T CB 1.152 70.402 68.868 0.636 0.000 1.012 52 T HN 0.817 nan 8.240 nan 0.000 0.530 53 D N -0.569 119.883 120.400 0.088 0.000 2.123 53 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 53 D C 1.633 178.030 176.300 0.162 0.000 0.992 53 D CA 1.563 55.622 54.000 0.098 0.000 0.833 53 D CB -0.541 40.406 40.800 0.244 0.000 0.954 53 D HN 0.727 nan 8.370 nan 0.000 0.455 54 Y N 0.740 121.138 120.300 0.163 0.000 2.128 54 Y HA -0.220 4.328 4.550 -0.002 0.000 0.284 54 Y C 2.178 178.081 175.900 0.004 0.000 1.154 54 Y CA 2.414 60.565 58.100 0.085 0.000 1.149 54 Y CB -0.677 37.855 38.460 0.120 0.000 0.976 54 Y HN 0.024 nan 8.280 nan 0.000 0.505 55 A N 0.616 123.500 122.820 0.107 0.000 1.877 55 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 55 A C 2.094 179.618 177.584 -0.100 0.000 1.186 55 A CA 2.159 54.174 52.037 -0.036 0.000 0.620 55 A CB -1.029 18.084 19.000 0.189 0.000 0.822 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 Q N -0.469 119.307 119.800 -0.039 0.000 2.084 56 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 56 Q C 2.013 177.959 176.000 -0.089 0.000 0.978 56 Q CA 2.384 58.155 55.803 -0.054 0.000 0.844 56 Q CB -1.058 27.658 28.738 -0.037 0.000 0.898 56 Q HN 0.417 nan 8.270 nan 0.000 0.426 57 S N -0.147 115.484 115.700 -0.115 0.000 2.368 57 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 57 S C 1.965 176.457 174.600 -0.179 0.000 1.029 57 S CA 1.091 59.216 58.200 -0.125 0.000 0.988 57 S CB -0.651 62.482 63.200 -0.112 0.000 0.838 57 S HN 0.627 nan 8.310 nan 0.000 0.462 58 A N 1.003 123.640 122.820 -0.305 0.000 1.898 58 A HA 0.035 4.354 4.320 -0.002 0.000 0.216 58 A C 2.111 179.592 177.584 -0.171 0.000 1.181 58 A CA 1.444 53.294 52.037 -0.312 0.000 0.620 58 A CB -0.793 17.885 19.000 -0.536 0.000 0.819 58 A HN 0.532 nan 8.150 nan 0.000 0.442 59 L N -1.358 119.783 121.223 -0.136 0.000 2.046 59 L HA 0.214 4.553 4.340 -0.002 0.000 0.208 59 L C 1.318 178.153 176.870 -0.059 0.000 1.077 59 L CA 1.839 56.634 54.840 -0.075 0.000 0.747 59 L CB -0.573 41.453 42.059 -0.055 0.000 0.896 59 L HN 0.841 nan 8.230 nan 0.000 0.432 60 G N -1.430 107.331 108.800 -0.064 0.000 2.631 60 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.504 60 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.504 60 G C -1.086 173.792 174.900 -0.036 0.000 1.306 60 G CA -0.378 44.695 45.100 -0.046 0.000 0.897 60 G HN 0.130 nan 8.290 nan 0.000 0.520 61 D N 0.157 120.542 120.400 -0.026 0.000 2.472 61 D HA 0.325 4.964 4.640 -0.002 0.000 0.248 61 D C 0.952 177.243 176.300 -0.016 0.000 1.174 61 D CA 0.241 54.229 54.000 -0.020 0.000 0.883 61 D CB 1.205 41.996 40.800 -0.014 0.000 1.149 61 D HN 0.493 nan 8.370 nan 0.000 0.488 62 V N 3.469 123.370 119.914 -0.022 0.000 2.508 62 V HA 0.031 4.150 4.120 -0.002 0.000 0.281 62 V C 1.573 177.666 176.094 -0.001 0.000 1.041 62 V CA -0.186 62.102 62.300 -0.020 0.000 1.016 62 V CB 1.346 33.142 31.823 -0.045 0.000 0.984 62 V HN 0.492 nan 8.190 nan 0.000 0.478 63 V N 2.094 122.028 119.914 0.032 0.000 3.523 63 V HA 0.484 4.603 4.120 -0.002 0.000 0.255 63 V C 0.076 176.269 176.094 0.164 0.000 1.226 63 V CA 0.337 62.677 62.300 0.067 0.000 1.092 63 V CB 0.167 32.023 31.823 0.055 0.000 0.817 63 V HN 0.555 nan 8.190 nan 0.000 0.458 64 F N 0.083 120.001 119.950 -0.053 0.000 2.635 64 F HA 0.752 5.279 4.527 -0.001 0.000 0.314 64 F C -1.441 174.316 175.800 -0.073 0.000 1.119 64 F CA -1.007 56.957 58.000 -0.060 0.000 1.000 64 F CB 2.125 41.094 39.000 -0.051 0.000 1.278 64 F HN -0.200 nan 8.300 nan 0.000 0.446 65 V N 4.840 124.186 119.914 -0.947 0.000 2.407 65 V HA 0.400 4.519 4.120 -0.002 0.000 0.291 65 V C -0.870 174.580 176.094 -1.073 0.000 1.018 65 V CA -0.706 61.158 62.300 -0.727 0.000 0.842 65 V CB 1.419 32.956 31.823 -0.475 0.000 0.996 65 V HN 0.660 nan 8.190 nan 0.000 0.426 66 Q N 4.788 124.203 119.800 -0.643 0.000 2.349 66 Q HA 0.594 4.933 4.340 -0.002 0.000 0.254 66 Q C -1.256 174.567 176.000 -0.295 0.000 0.980 66 Q CA 0.163 55.744 55.803 -0.369 0.000 0.924 66 Q CB 1.014 29.759 28.738 0.012 0.000 1.209 66 Q HN 0.724 nan 8.270 nan 0.000 0.445 67 L N 6.424 127.467 121.223 -0.301 0.000 2.331 67 L HA 0.676 5.015 4.340 -0.002 0.000 0.275 67 L C -1.888 174.849 176.870 -0.222 0.000 1.022 67 L CA -2.256 52.397 54.840 -0.313 0.000 0.812 67 L CB 1.600 43.466 42.059 -0.321 0.000 1.257 67 L HN 0.640 nan 8.230 nan 0.000 0.435 68 P HA 0.085 nan 4.420 nan 0.000 0.274 68 P C -0.505 176.739 177.300 -0.094 0.000 1.246 68 P CA -0.334 62.688 63.100 -0.130 0.000 0.795 68 P CB 0.937 32.567 31.700 -0.117 0.000 1.006 69 V N 2.786 122.677 119.914 -0.039 0.000 2.637 69 V HA 0.001 4.120 4.120 -0.002 0.000 0.296 69 V C 1.222 177.308 176.094 -0.013 0.000 1.046 69 V CA -0.100 62.186 62.300 -0.023 0.000 1.066 69 V CB -0.094 31.727 31.823 -0.003 0.000 0.968 69 V HN 0.367 nan 8.190 nan 0.000 0.483 70 I N 4.373 124.937 120.570 -0.010 0.000 2.683 70 I HA 0.280 4.449 4.170 -0.002 0.000 0.286 70 I C 1.403 177.529 176.117 0.014 0.000 1.175 70 I CA 1.556 62.860 61.300 0.006 0.000 1.429 70 I CB 0.297 38.304 38.000 0.011 0.000 1.371 70 I HN 0.960 nan 8.210 nan 0.000 0.569 71 G N 3.515 112.329 108.800 0.023 0.000 2.213 71 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.226 71 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.226 71 G C 0.426 175.345 174.900 0.032 0.000 0.992 71 G CA -0.179 44.936 45.100 0.025 0.000 0.632 71 G HN 0.542 nan 8.290 nan 0.000 0.511 72 T N 2.315 116.893 114.554 0.040 0.000 2.793 72 T HA 0.503 4.852 4.350 -0.002 0.000 0.289 72 T C 0.786 175.527 174.700 0.069 0.000 0.956 72 T CA 0.714 62.847 62.100 0.056 0.000 1.177 72 T CB 1.151 70.062 68.868 0.071 0.000 0.897 72 T HN 1.318 nan 8.240 nan 0.000 0.533 73 A N 4.027 126.879 122.820 0.053 0.000 2.409 73 A HA 0.554 4.873 4.320 -0.002 0.000 0.267 73 A C 0.422 178.038 177.584 0.054 0.000 1.127 73 A CA -0.643 51.422 52.037 0.047 0.000 0.795 73 A CB 0.003 19.020 19.000 0.029 0.000 1.061 73 A HN 0.869 nan 8.150 nan 0.000 0.502 74 V N 0.829 120.772 119.914 0.048 0.000 2.823 74 V HA 0.907 5.026 4.120 -0.002 0.000 0.312 74 V C -0.004 176.073 176.094 -0.028 0.000 1.072 74 V CA -0.138 62.172 62.300 0.017 0.000 0.937 74 V CB 1.407 33.242 31.823 0.019 0.000 1.013 74 V HN 1.097 nan 8.190 nan 0.000 0.430 75 T N 0.772 115.293 114.554 -0.054 0.000 2.925 75 T HA 0.814 5.163 4.350 -0.002 0.000 0.285 75 T C 0.344 174.982 174.700 -0.103 0.000 1.021 75 T CA -0.092 61.972 62.100 -0.061 0.000 1.042 75 T CB 1.474 70.316 68.868 -0.043 0.000 1.037 75 T HN 1.938 nan 8.240 nan 0.000 0.481 76 A N 0.952 123.717 122.820 -0.091 0.000 2.566 76 A HA 0.477 4.796 4.320 -0.002 0.000 0.245 76 A C 1.713 179.225 177.584 -0.120 0.000 1.056 76 A CA 0.406 52.379 52.037 -0.106 0.000 0.757 76 A CB -1.492 17.462 19.000 -0.077 0.000 0.979 76 A HN 2.371 nan 8.150 nan 0.000 0.508 77 G N 1.303 110.015 108.800 -0.147 0.000 2.205 77 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.261 77 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.261 77 G C 0.252 175.082 174.900 -0.117 0.000 0.980 77 G CA 0.572 45.568 45.100 -0.173 0.000 0.632 77 G HN 1.166 nan 8.290 nan 0.000 0.533 78 E N 1.336 121.471 120.200 -0.108 0.000 2.384 78 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 78 E C 0.220 176.836 176.600 0.026 0.000 1.012 78 E CA 0.141 56.517 56.400 -0.040 0.000 0.901 78 E CB 0.270 29.930 29.700 -0.066 0.000 0.967 78 E HN 0.157 nan 8.360 nan 0.000 0.435 79 T N 5.824 120.483 114.554 0.176 0.000 2.817 79 T HA 0.040 4.389 4.350 -0.002 0.000 0.295 79 T C 0.125 174.948 174.700 0.205 0.000 0.958 79 T CA -0.182 62.031 62.100 0.188 0.000 1.157 79 T CB 0.020 68.989 68.868 0.167 0.000 0.898 79 T HN 0.417 nan 8.240 nan 0.000 0.536 80 F N 0.174 120.122 119.950 -0.003 0.000 2.729 80 F HA 0.683 5.209 4.527 -0.003 0.000 0.315 80 F C 0.450 176.220 175.800 -0.049 0.000 1.102 80 F CA -1.431 56.559 58.000 -0.016 0.000 1.204 80 F CB -0.420 38.575 39.000 -0.008 0.000 1.052 80 F HN 0.682 nan 8.300 nan 0.000 0.551 81 G N 0.768 109.674 108.800 0.178 0.000 2.428 81 G HA2 0.505 4.464 3.960 -0.002 0.000 0.304 81 G HA3 0.505 4.464 3.960 -0.002 0.000 0.304 81 G C -2.066 172.809 174.900 -0.041 0.000 1.303 81 G CA -0.472 44.606 45.100 -0.037 0.000 0.825 81 G HN 0.431 nan 8.290 nan 0.000 0.484 82 E N -1.848 118.305 120.200 -0.079 0.000 2.392 82 E HA 0.615 4.964 4.350 -0.002 0.000 0.279 82 E C -1.069 175.479 176.600 -0.087 0.000 0.964 82 E CA -1.162 55.200 56.400 -0.063 0.000 0.777 82 E CB 2.315 32.011 29.700 -0.007 0.000 1.249 82 E HN 1.045 nan 8.360 nan 0.000 0.449 83 V N -1.128 118.746 119.914 -0.067 0.000 2.513 83 V HA 0.668 4.787 4.120 -0.002 0.000 0.299 83 V C -0.432 175.656 176.094 -0.009 0.000 1.035 83 V CA -0.729 61.530 62.300 -0.067 0.000 0.889 83 V CB 1.365 33.144 31.823 -0.074 0.000 0.988 83 V HN 0.898 nan 8.190 nan 0.000 0.440 84 E N 3.005 123.218 120.200 0.022 0.000 2.224 84 E HA 0.653 5.002 4.350 -0.002 0.000 0.265 84 E C -0.334 176.290 176.600 0.040 0.000 0.878 84 E CA -0.387 56.047 56.400 0.058 0.000 0.759 84 E CB 2.162 31.946 29.700 0.140 0.000 1.164 84 E HN 1.056 nan 8.360 nan 0.000 0.414 85 S N 1.776 117.487 115.700 0.018 0.000 2.768 85 S HA 0.259 4.728 4.470 -0.002 0.000 0.300 85 S C 1.214 175.820 174.600 0.010 0.000 1.122 85 S CA 0.083 58.288 58.200 0.008 0.000 0.995 85 S CB 1.076 64.271 63.200 -0.009 0.000 1.195 85 S HN 0.629 nan 8.310 nan 0.000 0.547 86 T N -2.061 112.495 114.554 0.002 0.000 2.962 86 T HA 0.008 4.357 4.350 -0.002 0.000 0.270 86 T C 1.335 176.034 174.700 -0.003 0.000 1.088 86 T CA 1.214 63.314 62.100 -0.001 0.000 1.127 86 T CB -0.350 68.515 68.868 -0.004 0.000 0.883 86 T HN 0.667 nan 8.240 nan 0.000 0.493 87 K N 0.427 120.825 120.400 -0.004 0.000 2.287 87 K HA 0.239 4.558 4.320 -0.002 0.000 0.199 87 K C -0.041 176.558 176.600 -0.001 0.000 1.061 87 K CA 0.172 56.456 56.287 -0.005 0.000 0.976 87 K CB 0.679 33.173 32.500 -0.009 0.000 0.898 87 K HN 0.259 nan 8.250 nan 0.000 0.492 88 S N 0.240 115.940 115.700 -0.000 0.000 2.548 88 S HA 0.482 4.951 4.470 -0.002 0.000 0.286 88 S C -1.254 173.352 174.600 0.010 0.000 1.098 88 S CA -0.852 57.351 58.200 0.004 0.000 0.930 88 S CB 2.603 65.801 63.200 -0.003 0.000 1.070 88 S HN -0.042 nan 8.310 nan 0.000 0.480 89 V N 1.975 121.899 119.914 0.015 0.000 2.540 89 V HA 0.684 4.803 4.120 -0.002 0.000 0.302 89 V C -0.425 175.678 176.094 0.015 0.000 1.035 89 V CA -0.484 61.828 62.300 0.019 0.000 0.873 89 V CB 1.858 33.696 31.823 0.026 0.000 0.992 89 V HN 0.871 nan 8.190 nan 0.000 0.428 90 S N 2.408 118.109 115.700 0.002 0.000 2.538 90 S HA 0.466 4.935 4.470 -0.002 0.000 0.288 90 S C -0.940 173.621 174.600 -0.066 0.000 1.108 90 S CA -0.728 57.467 58.200 -0.009 0.000 0.971 90 S CB 1.616 64.821 63.200 0.008 0.000 1.041 90 S HN 0.785 nan 8.310 nan 0.000 0.483 91 D N 1.843 122.166 120.400 -0.128 0.000 2.399 91 D HA 0.310 4.949 4.640 -0.002 0.000 0.241 91 D C -0.402 175.625 176.300 -0.455 0.000 1.133 91 D CA 0.219 54.044 54.000 -0.293 0.000 0.890 91 D CB 0.552 41.111 40.800 -0.400 0.000 1.201 91 D HN 0.310 nan 8.370 nan 0.000 0.432 92 L N 2.316 123.334 121.223 -0.340 0.000 2.322 92 L HA 0.338 4.677 4.340 -0.002 0.000 0.281 92 L C -0.815 175.971 176.870 -0.139 0.000 1.014 92 L CA -0.890 53.850 54.840 -0.167 0.000 0.815 92 L CB 0.808 42.891 42.059 0.040 0.000 1.247 92 L HN 0.249 nan 8.230 nan 0.000 0.421 93 Y N 1.159 121.524 120.300 0.109 0.000 2.409 93 Y HA 0.563 5.112 4.550 -0.002 0.000 0.339 93 Y C 0.560 176.115 175.900 -0.575 0.000 1.033 93 Y CA -1.132 56.855 58.100 -0.189 0.000 1.094 93 Y CB 1.660 40.053 38.460 -0.111 0.000 1.210 93 Y HN 0.584 nan 8.280 nan 0.000 0.456 94 A N 4.657 126.907 122.820 -0.951 0.000 2.491 94 A HA 0.263 4.582 4.320 -0.002 0.000 0.261 94 A C -1.874 175.525 177.584 -0.308 0.000 1.101 94 A CA -0.981 50.478 52.037 -0.962 0.000 0.772 94 A CB -0.063 18.460 19.000 -0.794 0.000 1.043 94 A HN 0.619 nan 8.150 nan 0.000 0.501 95 P HA 0.053 nan 4.420 nan 0.000 0.222 95 P C 0.193 177.455 177.300 -0.064 0.000 1.153 95 P CA 0.877 63.941 63.100 -0.059 0.000 0.798 95 P CB -0.132 31.559 31.700 -0.014 0.000 0.796 96 I N -6.470 114.056 120.570 -0.073 0.000 3.074 96 I HA 0.530 4.699 4.170 -0.002 0.000 0.310 96 I C -0.745 175.334 176.117 -0.064 0.000 1.153 96 I CA -1.265 60.002 61.300 -0.056 0.000 0.993 96 I CB 2.229 40.209 38.000 -0.033 0.000 1.237 96 I HN -0.478 nan 8.210 nan 0.000 0.443 97 S N 1.517 117.188 115.700 -0.048 0.000 2.584 97 S HA 0.850 5.319 4.470 -0.002 0.000 0.273 97 S C 0.224 174.816 174.600 -0.014 0.000 1.311 97 S CA 0.377 58.555 58.200 -0.037 0.000 1.034 97 S CB 1.080 64.261 63.200 -0.031 0.000 0.939 97 S HN 1.223 nan 8.310 nan 0.000 0.513 98 G N 0.257 109.058 108.800 0.001 0.000 2.368 98 G HA2 0.493 4.452 3.960 -0.002 0.000 0.269 98 G HA3 0.493 4.452 3.960 -0.002 0.000 0.269 98 G C -1.585 173.337 174.900 0.036 0.000 1.291 98 G CA -0.231 44.880 45.100 0.017 0.000 0.903 98 G HN 0.839 nan 8.290 nan 0.000 0.483 99 K N -0.311 120.115 120.400 0.044 0.000 2.345 99 K HA 0.818 5.137 4.320 -0.002 0.000 0.255 99 K C -0.113 176.528 176.600 0.068 0.000 0.934 99 K CA -0.343 55.976 56.287 0.054 0.000 0.801 99 K CB 1.766 34.287 32.500 0.036 0.000 1.137 99 K HN 1.502 nan 8.250 nan 0.000 0.424 100 V N 3.057 123.022 119.914 0.086 0.000 2.485 100 V HA 0.045 4.164 4.120 -0.002 0.000 0.287 100 V C 1.373 177.496 176.094 0.049 0.000 1.022 100 V CA 1.052 63.398 62.300 0.076 0.000 1.067 100 V CB 0.483 32.340 31.823 0.057 0.000 0.967 100 V HN 1.069 nan 8.190 nan 0.000 0.479 101 S N 2.623 118.353 115.700 0.050 0.000 2.520 101 S HA 0.324 4.793 4.470 -0.002 0.000 0.219 101 S C 0.382 175.014 174.600 0.053 0.000 1.028 101 S CA -0.335 57.890 58.200 0.041 0.000 0.921 101 S CB 0.689 63.907 63.200 0.031 0.000 0.844 101 S HN 0.648 nan 8.310 nan 0.000 0.495 102 E N 0.777 121.026 120.200 0.082 0.000 2.392 102 E HA 0.575 4.924 4.350 -0.002 0.000 0.279 102 E C -1.431 175.273 176.600 0.172 0.000 0.964 102 E CA -0.614 55.873 56.400 0.145 0.000 0.777 102 E CB 2.560 32.378 29.700 0.195 0.000 1.249 102 E HN 0.252 nan 8.360 nan 0.000 0.449 103 V N -0.201 119.793 119.914 0.132 0.000 3.007 103 V HA 0.647 4.766 4.120 -0.002 0.000 0.311 103 V C -0.363 175.601 176.094 -0.217 0.000 1.120 103 V CA -1.076 61.196 62.300 -0.046 0.000 0.980 103 V CB 2.154 33.894 31.823 -0.139 0.000 1.033 103 V HN 0.547 nan 8.190 nan 0.000 0.429 104 N N 2.208 120.474 118.700 -0.722 0.000 2.439 104 N HA 0.214 4.953 4.740 -0.002 0.000 0.243 104 N C 1.203 176.419 175.510 -0.491 0.000 1.088 104 N CA 0.523 52.957 53.050 -1.027 0.000 0.940 104 N CB 1.367 38.759 38.487 -1.826 0.000 1.180 104 N HN 0.975 nan 8.380 nan 0.000 0.505 105 S N 1.907 117.452 115.700 -0.259 0.000 2.481 105 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 105 S C 0.925 175.432 174.600 -0.156 0.000 0.996 105 S CA 0.497 58.598 58.200 -0.164 0.000 0.942 105 S CB 0.078 63.233 63.200 -0.075 0.000 0.768 105 S HN 0.430 nan 8.310 nan 0.000 0.520 106 D N 2.173 122.466 120.400 -0.179 0.000 2.218 106 D HA 0.006 4.645 4.640 -0.002 0.000 0.204 106 D C 1.648 177.853 176.300 -0.158 0.000 0.976 106 D CA 0.741 54.660 54.000 -0.135 0.000 0.853 106 D CB -0.337 40.393 40.800 -0.117 0.000 0.939 106 D HN 0.445 nan 8.370 nan 0.000 0.481 107 L N 0.521 121.602 121.223 -0.236 0.000 2.465 107 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 107 L C 1.628 178.385 176.870 -0.188 0.000 1.145 107 L CA 0.426 55.129 54.840 -0.230 0.000 0.834 107 L CB -0.165 41.704 42.059 -0.317 0.000 0.944 107 L HN -0.121 nan 8.230 nan 0.000 0.451 108 D N 0.823 121.131 120.400 -0.153 0.000 2.077 108 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 108 D C 2.121 178.399 176.300 -0.037 0.000 0.986 108 D CA 1.803 55.751 54.000 -0.088 0.000 0.829 108 D CB -0.149 40.615 40.800 -0.060 0.000 0.983 108 D HN 0.309 nan 8.370 nan 0.000 0.453 109 G N -0.889 107.886 108.800 -0.041 0.000 2.539 109 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.215 109 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.215 109 G C 0.598 175.483 174.900 -0.026 0.000 1.141 109 G CA 0.439 45.526 45.100 -0.021 0.000 0.806 109 G HN 0.191 nan 8.290 nan 0.000 0.533 110 T N 2.047 116.573 114.554 -0.048 0.000 3.504 110 T HA 0.313 4.662 4.350 -0.002 0.000 0.286 110 T C -1.867 172.792 174.700 -0.069 0.000 1.530 110 T CA -0.907 61.166 62.100 -0.046 0.000 1.652 110 T CB 1.993 70.838 68.868 -0.038 0.000 0.895 110 T HN 0.025 nan 8.240 nan 0.000 0.674 111 P HA -0.130 nan 4.420 nan 0.000 0.219 111 P C 1.214 178.469 177.300 -0.074 0.000 1.146 111 P CA 0.998 64.041 63.100 -0.095 0.000 0.808 111 P CB 0.294 31.952 31.700 -0.070 0.000 0.779 112 Q N -0.568 119.204 119.800 -0.046 0.000 2.500 112 Q HA -0.005 4.334 4.340 -0.002 0.000 0.213 112 Q C 2.150 178.130 176.000 -0.034 0.000 0.974 112 Q CA 0.435 56.217 55.803 -0.035 0.000 0.918 112 Q CB -0.528 28.197 28.738 -0.022 0.000 0.980 112 Q HN 0.360 nan 8.270 nan 0.000 0.505 113 L N -0.428 120.769 121.223 -0.044 0.000 2.187 113 L HA -0.201 4.138 4.340 -0.002 0.000 0.213 113 L C 2.181 179.035 176.870 -0.027 0.000 1.100 113 L CA 0.691 55.512 54.840 -0.032 0.000 0.765 113 L CB -0.482 41.549 42.059 -0.046 0.000 0.904 113 L HN 0.104 nan 8.230 nan 0.000 0.437 114 V N 0.315 120.198 119.914 -0.052 0.000 2.332 114 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 114 V C 1.962 178.038 176.094 -0.030 0.000 1.055 114 V CA 2.360 64.636 62.300 -0.040 0.000 1.038 114 V CB -0.775 31.006 31.823 -0.068 0.000 0.651 114 V HN 0.549 nan 8.190 nan 0.000 0.450 115 N N -0.040 118.641 118.700 -0.031 0.000 2.135 115 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 115 N C 1.912 177.412 175.510 -0.016 0.000 1.027 115 N CA 1.492 54.526 53.050 -0.027 0.000 0.849 115 N CB -0.226 38.245 38.487 -0.025 0.000 1.002 115 N HN 0.316 nan 8.380 nan 0.000 0.425 116 S N -0.660 115.035 115.700 -0.008 0.000 2.436 116 S HA -0.027 4.442 4.470 -0.002 0.000 0.228 116 S C 0.243 174.852 174.600 0.016 0.000 1.014 116 S CA 0.735 58.938 58.200 0.005 0.000 0.950 116 S CB 0.183 63.387 63.200 0.006 0.000 0.784 116 S HN 0.272 nan 8.310 nan 0.000 0.504 117 D N -0.061 120.350 120.400 0.018 0.000 3.118 117 D HA 0.215 4.854 4.640 -0.002 0.000 0.286 117 D C -2.196 174.127 176.300 0.039 0.000 1.255 117 D CA -1.504 52.520 54.000 0.041 0.000 0.748 117 D CB 0.789 41.629 40.800 0.066 0.000 1.332 117 D HN -0.011 nan 8.370 nan 0.000 0.575 118 P HA -0.137 nan 4.420 nan 0.000 0.219 118 P C 0.715 177.998 177.300 -0.028 0.000 1.146 118 P CA 0.927 63.968 63.100 -0.098 0.000 0.808 118 P CB 0.132 31.633 31.700 -0.332 0.000 0.779 119 Y N -1.130 119.184 120.300 0.022 0.000 2.458 119 Y HA 0.360 4.909 4.550 -0.003 0.000 0.256 119 Y C 2.180 177.975 175.900 -0.175 0.000 1.159 119 Y CA 0.224 58.072 58.100 -0.419 0.000 1.261 119 Y CB -0.217 37.900 38.460 -0.572 0.000 1.119 119 Y HN -0.037 nan 8.280 nan 0.000 0.524 120 G N -0.686 108.224 108.800 0.184 0.000 2.667 120 G HA2 0.322 4.281 3.960 -0.002 0.000 0.209 120 G HA3 0.322 4.281 3.960 -0.002 0.000 0.209 120 G C 1.440 176.563 174.900 0.371 0.000 1.963 120 G CA 0.237 45.459 45.100 0.203 0.000 0.728 120 G HN 0.114 nan 8.290 nan 0.000 0.807 121 A N 0.098 123.079 122.820 0.268 0.000 2.070 121 A HA 0.249 4.568 4.320 -0.002 0.000 0.220 121 A C 2.190 179.877 177.584 0.170 0.000 1.159 121 A CA 1.994 54.191 52.037 0.266 0.000 0.656 121 A CB -0.627 18.453 19.000 0.134 0.000 0.800 121 A HN 0.911 nan 8.150 nan 0.000 0.453 122 G N -0.342 108.555 108.800 0.161 0.000 3.233 122 G HA2 0.223 4.182 3.960 -0.002 0.000 0.227 122 G HA3 0.223 4.182 3.960 -0.002 0.000 0.227 122 G C 0.544 175.496 174.900 0.085 0.000 1.175 122 G CA -0.210 44.912 45.100 0.038 0.000 0.781 122 G HN 0.653 nan 8.290 nan 0.000 0.542 123 W N 0.297 121.715 121.300 0.196 0.000 2.253 123 W HA 0.204 4.865 4.660 0.003 0.000 0.348 123 W C -0.208 176.293 176.519 -0.031 0.000 1.267 123 W CA -0.628 56.827 57.345 0.184 0.000 1.298 123 W CB 0.329 29.953 29.460 0.272 0.000 1.181 123 W HN -0.030 nan 8.180 nan 0.000 0.585 124 L N 2.052 123.235 121.223 -0.068 0.000 2.262 124 L HA 0.167 4.506 4.340 -0.002 0.000 0.197 124 L C 0.294 177.022 176.870 -0.237 0.000 1.073 124 L CA 0.527 55.190 54.840 -0.296 0.000 0.800 124 L CB -0.607 41.285 42.059 -0.279 0.000 0.987 124 L HN 0.488 nan 8.230 nan 0.000 0.470 125 L N -4.873 116.417 121.223 0.111 0.000 2.838 125 L HA 0.642 4.981 4.340 -0.002 0.000 0.266 125 L C -1.984 175.033 176.870 0.244 0.000 1.040 125 L CA -0.904 54.053 54.840 0.194 0.000 0.906 125 L CB 1.143 43.133 42.059 -0.114 0.000 1.501 125 L HN -0.292 nan 8.230 nan 0.000 0.407 126 D N 0.754 121.264 120.400 0.184 0.000 2.252 126 D HA 0.748 5.387 4.640 -0.002 0.000 0.245 126 D C -0.787 175.560 176.300 0.078 0.000 1.009 126 D CA 0.204 54.254 54.000 0.082 0.000 0.870 126 D CB 2.506 43.323 40.800 0.029 0.000 1.251 126 D HN 0.611 nan 8.370 nan 0.000 0.460 127 I N 1.248 121.860 120.570 0.070 0.000 2.433 127 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 127 I C -0.021 176.121 176.117 0.040 0.000 1.001 127 I CA -0.686 60.659 61.300 0.076 0.000 1.119 127 I CB 1.857 39.915 38.000 0.096 0.000 1.289 127 I HN 0.033 nan 8.210 nan 0.000 0.438 128 Q N 5.460 125.281 119.800 0.035 0.000 2.282 128 Q HA 0.615 4.954 4.340 -0.002 0.000 0.260 128 Q C -1.175 174.834 176.000 0.016 0.000 0.964 128 Q CA -0.820 54.994 55.803 0.019 0.000 0.880 128 Q CB 2.368 31.116 28.738 0.017 0.000 1.286 128 Q HN 0.607 nan 8.270 nan 0.000 0.445 129 V N 0.706 120.624 119.914 0.007 0.000 2.459 129 V HA 0.474 4.593 4.120 -0.002 0.000 0.295 129 V C -0.731 175.363 176.094 0.001 0.000 1.029 129 V CA -0.853 61.449 62.300 0.003 0.000 0.874 129 V CB 1.710 33.531 31.823 -0.004 0.000 0.985 129 V HN 0.736 nan 8.190 nan 0.000 0.438 130 D N 3.809 124.210 120.400 0.002 0.000 2.359 130 D HA 0.268 4.907 4.640 -0.002 0.000 0.230 130 D C 1.472 177.770 176.300 -0.003 0.000 1.118 130 D CA 0.496 54.496 54.000 -0.000 0.000 0.844 130 D CB 1.971 42.773 40.800 0.002 0.000 1.059 130 D HN 0.894 nan 8.370 nan 0.000 0.493 131 S N 1.791 117.488 115.700 -0.005 0.000 2.484 131 S HA -0.194 4.275 4.470 -0.002 0.000 0.250 131 S C 1.594 176.191 174.600 -0.006 0.000 0.995 131 S CA 1.092 59.288 58.200 -0.006 0.000 0.967 131 S CB -0.018 63.177 63.200 -0.007 0.000 0.752 131 S HN 0.313 nan 8.310 nan 0.000 0.517 132 S N 2.191 117.889 115.700 -0.004 0.000 2.336 132 S HA -0.035 4.434 4.470 -0.002 0.000 0.216 132 S C 1.599 176.197 174.600 -0.003 0.000 1.032 132 S CA 1.030 59.229 58.200 -0.003 0.000 0.973 132 S CB -0.423 62.776 63.200 -0.002 0.000 0.888 132 S HN 0.630 nan 8.310 nan 0.000 0.455 133 D N 1.176 121.575 120.400 -0.002 0.000 2.149 133 D HA 0.028 4.667 4.640 -0.002 0.000 0.201 133 D C 0.939 177.237 176.300 -0.004 0.000 0.972 133 D CA 0.932 54.931 54.000 -0.001 0.000 0.835 133 D CB -0.058 40.743 40.800 0.001 0.000 0.966 133 D HN 0.421 nan 8.370 nan 0.000 0.476 134 V N -3.064 116.847 119.914 -0.005 0.000 3.167 134 V HA 0.776 4.895 4.120 -0.002 0.000 0.310 134 V C -0.603 175.485 176.094 -0.011 0.000 1.207 134 V CA -1.437 60.858 62.300 -0.009 0.000 1.059 134 V CB 1.359 33.178 31.823 -0.008 0.000 1.079 134 V HN 0.013 nan 8.190 nan 0.000 0.446 135 A N 0.946 123.757 122.820 -0.015 0.000 2.511 135 A HA 0.682 5.001 4.320 -0.002 0.000 0.242 135 A C 0.828 178.402 177.584 -0.017 0.000 1.069 135 A CA 0.417 52.444 52.037 -0.017 0.000 0.763 135 A CB -0.457 18.530 19.000 -0.022 0.000 1.001 135 A HN 2.297 nan 8.150 nan 0.000 0.498 136 A N 2.115 124.925 122.820 -0.017 0.000 2.466 136 A HA 0.350 4.669 4.320 -0.002 0.000 0.238 136 A C 1.312 178.882 177.584 -0.024 0.000 1.074 136 A CA -0.064 51.962 52.037 -0.017 0.000 0.774 136 A CB -0.100 18.890 19.000 -0.016 0.000 1.015 136 A HN 0.994 nan 8.150 nan 0.000 0.498 137 L N 1.007 122.215 121.223 -0.025 0.000 2.079 137 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 137 L C 3.126 179.967 176.870 -0.048 0.000 1.081 137 L CA 2.072 56.891 54.840 -0.035 0.000 0.752 137 L CB -1.035 41.005 42.059 -0.031 0.000 0.896 137 L HN 1.024 nan 8.230 nan 0.000 0.433 138 E N -0.021 120.156 120.200 -0.038 0.000 2.070 138 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 138 E C 2.199 178.773 176.600 -0.044 0.000 1.004 138 E CA 2.093 58.468 56.400 -0.041 0.000 0.805 138 E CB -0.927 28.756 29.700 -0.027 0.000 0.744 138 E HN 0.544 nan 8.360 nan 0.000 0.451 139 S N -0.097 115.582 115.700 -0.035 0.000 2.357 139 S HA 0.153 4.622 4.470 -0.002 0.000 0.221 139 S C 2.582 177.157 174.600 -0.041 0.000 1.031 139 S CA 1.050 59.231 58.200 -0.033 0.000 0.982 139 S CB -0.348 62.837 63.200 -0.025 0.000 0.853 139 S HN 0.833 nan 8.310 nan 0.000 0.458 140 A N 1.501 124.295 122.820 -0.044 0.000 1.940 140 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 140 A C 2.107 179.651 177.584 -0.066 0.000 1.176 140 A CA 1.477 53.485 52.037 -0.048 0.000 0.631 140 A CB -0.766 18.208 19.000 -0.043 0.000 0.814 140 A HN 0.430 nan 8.150 nan 0.000 0.446 141 L N 0.728 121.893 121.223 -0.097 0.000 2.127 141 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 141 L C 2.637 179.432 176.870 -0.126 0.000 1.089 141 L CA 2.849 57.587 54.840 -0.169 0.000 0.757 141 L CB -0.983 40.936 42.059 -0.234 0.000 0.899 141 L HN 0.587 nan 8.230 nan 0.000 0.434 142 T N -4.369 110.142 114.554 -0.073 0.000 2.897 142 T HA -0.189 4.160 4.350 -0.002 0.000 0.271 142 T C 1.662 176.353 174.700 -0.016 0.000 1.084 142 T CA 1.563 63.641 62.100 -0.037 0.000 1.123 142 T CB -1.253 67.600 68.868 -0.025 0.000 0.865 142 T HN 0.602 nan 8.240 nan 0.000 0.496 143 T N -0.474 114.067 114.554 -0.021 0.000 3.081 143 T HA 0.368 4.717 4.350 -0.002 0.000 0.255 143 T C 0.716 175.426 174.700 0.018 0.000 1.113 143 T CA -0.294 61.802 62.100 -0.006 0.000 1.082 143 T CB -0.460 68.396 68.868 -0.019 0.000 0.939 143 T HN 0.404 nan 8.240 nan 0.000 0.506 144 L N 1.032 122.270 121.223 0.024 0.000 2.416 144 L HA 0.549 4.888 4.340 -0.002 0.000 0.262 144 L C 0.124 177.092 176.870 0.165 0.000 1.093 144 L CA -1.304 53.588 54.840 0.086 0.000 0.801 144 L CB 1.095 43.200 42.059 0.076 0.000 1.191 144 L HN 0.071 nan 8.230 nan 0.000 0.459 145 L N 0.847 122.208 121.223 0.231 0.000 2.334 145 L HA 0.270 4.609 4.340 -0.002 0.000 0.277 145 L C -0.237 176.847 176.870 0.357 0.000 1.075 145 L CA -0.875 54.124 54.840 0.264 0.000 0.804 145 L CB 1.274 43.496 42.059 0.272 0.000 1.174 145 L HN 0.643 nan 8.230 nan 0.000 0.438 146 D N 1.620 122.182 120.400 0.270 0.000 2.411 146 D HA 0.205 4.844 4.640 -0.002 0.000 0.251 146 D C 0.914 177.341 176.300 0.211 0.000 1.201 146 D CA -0.169 53.933 54.000 0.169 0.000 0.996 146 D CB 0.920 41.772 40.800 0.086 0.000 1.101 146 D HN 0.508 nan 8.370 nan 0.000 0.504 147 A N -0.215 122.697 122.820 0.154 0.000 1.892 147 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 147 A C 2.032 179.613 177.584 -0.004 0.000 1.188 147 A CA 2.200 54.278 52.037 0.068 0.000 0.631 147 A CB -1.129 17.907 19.000 0.060 0.000 0.822 147 A HN 0.817 nan 8.150 nan 0.000 0.447 148 E N -0.267 119.941 120.200 0.013 0.000 2.077 148 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 148 E C 2.133 178.728 176.600 -0.008 0.000 0.989 148 E CA 1.134 57.529 56.400 -0.007 0.000 0.800 148 E CB -0.275 29.426 29.700 0.002 0.000 0.746 148 E HN 0.544 nan 8.360 nan 0.000 0.452 149 A N 0.278 123.120 122.820 0.036 0.000 1.898 149 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 149 A C 2.064 179.667 177.584 0.032 0.000 1.181 149 A CA 1.471 53.534 52.037 0.043 0.000 0.620 149 A CB -0.943 18.110 19.000 0.088 0.000 0.819 149 A HN 0.576 nan 8.150 nan 0.000 0.442 150 Y N 0.678 120.925 120.300 -0.088 0.000 2.145 150 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 150 Y C 2.457 178.245 175.900 -0.187 0.000 1.145 150 Y CA 2.294 60.294 58.100 -0.166 0.000 1.148 150 Y CB -0.442 37.778 38.460 -0.400 0.000 0.981 150 Y HN 0.304 nan 8.280 nan 0.000 0.507 151 R N 0.513 120.828 120.500 -0.308 0.000 2.103 151 R HA -0.131 4.208 4.340 -0.002 0.000 0.242 151 R C 2.458 178.589 176.300 -0.282 0.000 1.142 151 R CA 1.960 57.868 56.100 -0.320 0.000 0.960 151 R CB -1.398 28.807 30.300 -0.159 0.000 0.858 151 R HN 0.477 nan 8.270 nan 0.000 0.439 152 G N -1.421 107.269 108.800 -0.184 0.000 2.448 152 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 152 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 152 G C 1.345 176.152 174.900 -0.155 0.000 1.127 152 G CA 1.258 46.278 45.100 -0.133 0.000 0.766 152 G HN 0.583 nan 8.290 nan 0.000 0.552 153 T N -1.179 113.244 114.554 -0.218 0.000 3.055 153 T HA 0.293 4.642 4.350 -0.002 0.000 0.265 153 T C 1.071 175.618 174.700 -0.256 0.000 1.111 153 T CA -0.121 61.859 62.100 -0.199 0.000 1.118 153 T CB -0.125 68.637 68.868 -0.176 0.000 0.909 153 T HN 0.083 nan 8.240 nan 0.000 0.501 154 L N 1.764 122.759 121.223 -0.379 0.000 2.375 154 L HA 0.449 4.788 4.340 -0.002 0.000 0.271 154 L C 0.459 177.192 176.870 -0.229 0.000 1.107 154 L CA -0.639 53.936 54.840 -0.442 0.000 0.806 154 L CB 1.285 42.948 42.059 -0.660 0.000 1.146 154 L HN 0.129 nan 8.230 nan 0.000 0.447 155 T N 0.000 114.465 114.554 -0.148 0.000 3.816 155 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 155 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 155 T CB 0.000 68.880 68.868 0.020 0.000 0.612 155 T HN 0.000 nan 8.240 nan 0.000 0.658