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 2r9p_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.088 176.117 -0.048 0.000 1.063 16 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 16 I CB 0.000 37.937 38.000 -0.104 0.000 1.214 17 V N 4.145 124.049 119.914 -0.018 0.000 2.439 17 V HA 0.642 4.763 4.120 0.002 0.000 0.282 17 V C 1.206 177.299 176.094 -0.003 0.000 1.039 17 V CA 0.636 62.933 62.300 -0.005 0.000 0.913 17 V CB 1.200 33.036 31.823 0.021 0.000 0.983 17 V HN 1.151 nan 8.190 nan 0.000 0.460 18 G N 3.541 112.335 108.800 -0.010 0.000 2.153 18 G HA2 -0.162 3.799 3.960 0.002 0.000 0.252 18 G HA3 -0.162 3.799 3.960 0.002 0.000 0.252 18 G C 0.506 175.402 174.900 -0.005 0.000 0.994 18 G CA 0.268 45.357 45.100 -0.019 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.700 108.095 108.800 -0.009 0.000 2.574 19 G HA2 0.845 4.806 3.960 0.002 0.000 0.248 19 G HA3 0.845 4.806 3.960 0.002 0.000 0.248 19 G C -0.321 174.616 174.900 0.062 0.000 1.422 19 G CA -0.395 44.692 45.100 -0.022 0.000 1.051 19 G HN 1.360 nan 8.290 nan 0.000 0.560 20 Y N -3.254 117.032 120.300 -0.024 0.000 2.588 20 Y HA 0.662 5.213 4.550 0.002 0.000 0.343 20 Y C -0.172 175.719 175.900 -0.016 0.000 1.065 20 Y CA -1.362 56.729 58.100 -0.016 0.000 1.038 20 Y CB 0.608 39.062 38.460 -0.010 0.000 1.297 20 Y HN 0.441 nan 8.280 nan 0.000 0.467 21 T N 2.434 117.075 114.554 0.144 0.000 2.888 21 T HA 0.163 4.514 4.350 0.002 0.000 0.301 21 T C 0.017 174.823 174.700 0.176 0.000 1.001 21 T CA -0.203 61.953 62.100 0.093 0.000 1.147 21 T CB -0.224 68.732 68.868 0.148 0.000 0.931 21 T HN 0.783 nan 8.240 nan 0.000 0.541 22 c N 3.594 122.235 118.600 0.068 0.000 2.703 22 c HA 0.145 4.716 4.570 0.002 0.000 0.411 22 c C 1.263 175.484 174.090 0.217 0.000 1.290 22 c CA -0.524 55.871 56.329 0.110 0.000 2.054 22 c CB -0.428 42.062 42.510 -0.034 0.000 2.732 22 c HN 0.749 nan 8.230 nan 0.000 0.650 23 E N 1.149 121.433 120.200 0.140 0.000 2.414 23 E HA 0.011 4.362 4.350 0.002 0.000 0.263 23 E C 1.146 177.752 176.600 0.011 0.000 1.000 23 E CA 0.337 56.767 56.400 0.051 0.000 0.914 23 E CB 0.278 30.003 29.700 0.042 0.000 0.948 23 E HN 0.622 nan 8.360 nan 0.000 0.444 24 E N 2.724 122.831 120.200 -0.155 0.000 2.097 24 E HA -0.236 4.115 4.350 0.002 0.000 0.196 24 E C 0.485 177.064 176.600 -0.034 0.000 1.000 24 E CA 1.188 57.451 56.400 -0.228 0.000 0.804 24 E CB 0.137 29.672 29.700 -0.275 0.000 0.740 24 E HN 0.422 nan 8.360 nan 0.000 0.454 25 N N -0.589 118.095 118.700 -0.027 0.000 2.280 25 N HA 0.057 4.798 4.740 0.002 0.000 0.192 25 N C 0.804 176.313 175.510 -0.002 0.000 1.109 25 N CA 0.164 53.209 53.050 -0.007 0.000 0.855 25 N CB 0.807 39.291 38.487 -0.006 0.000 0.974 25 N HN -0.097 nan 8.380 nan 0.000 0.482 26 S N -0.008 115.691 115.700 -0.002 0.000 2.548 26 S HA 0.230 4.702 4.470 0.002 0.000 0.215 26 S C 0.564 175.138 174.600 -0.044 0.000 0.976 26 S CA 0.127 58.333 58.200 0.010 0.000 0.908 26 S CB 0.492 63.715 63.200 0.039 0.000 0.781 26 S HN 0.115 nan 8.310 nan 0.000 0.519 27 L N 1.999 123.117 121.223 -0.175 0.000 2.783 27 L HA 0.315 4.656 4.340 0.002 0.000 0.265 27 L C -1.862 174.684 176.870 -0.541 0.000 1.398 27 L CA -0.997 53.507 54.840 -0.561 0.000 0.802 27 L CB 1.244 42.977 42.059 -0.544 0.000 1.126 27 L HN -0.075 nan 8.230 nan 0.000 0.529 28 P HA -0.181 nan 4.420 nan 0.000 0.226 28 P C 0.979 178.246 177.300 -0.054 0.000 1.153 28 P CA 1.089 64.126 63.100 -0.105 0.000 0.777 28 P CB -0.001 31.704 31.700 0.009 0.000 0.794 29 Y N -0.688 119.630 120.300 0.030 0.000 2.523 29 Y HA 0.282 4.833 4.550 0.001 0.000 0.279 29 Y C 1.237 177.158 175.900 0.035 0.000 1.139 29 Y CA -0.871 57.248 58.100 0.031 0.000 1.296 29 Y CB -1.436 37.041 38.460 0.028 0.000 1.045 29 Y HN -0.143 nan 8.280 nan 0.000 0.538 30 Q N 2.803 122.421 119.800 -0.304 0.000 2.286 30 Q HA 0.391 4.732 4.340 0.002 0.000 0.267 30 Q C -0.355 175.684 176.000 0.065 0.000 1.028 30 Q CA -0.382 55.362 55.803 -0.099 0.000 0.901 30 Q CB 1.070 29.640 28.738 -0.280 0.000 1.183 30 Q HN 0.372 nan 8.270 nan 0.000 0.392 31 V N 1.482 121.472 119.914 0.126 0.000 3.103 31 V HA 0.936 5.057 4.120 0.002 0.000 0.318 31 V C -0.563 175.642 176.094 0.185 0.000 1.114 31 V CA -0.261 62.112 62.300 0.121 0.000 1.020 31 V CB 1.953 33.800 31.823 0.041 0.000 1.085 31 V HN 0.905 nan 8.190 nan 0.000 0.446 32 S N 2.198 117.926 115.700 0.046 0.000 2.566 32 S HA 0.795 5.266 4.470 0.002 0.000 0.298 32 S C -0.793 173.678 174.600 -0.214 0.000 1.083 32 S CA -0.894 57.277 58.200 -0.048 0.000 0.978 32 S CB 1.422 64.543 63.200 -0.133 0.000 1.073 32 S HN 0.896 nan 8.310 nan 0.000 0.491 33 L N 2.636 123.638 121.223 -0.370 0.000 2.309 33 L HA 0.606 4.947 4.340 0.002 0.000 0.282 33 L C 0.197 176.669 176.870 -0.662 0.000 1.036 33 L CA -0.694 53.802 54.840 -0.572 0.000 0.806 33 L CB 1.019 42.539 42.059 -0.898 0.000 1.220 33 L HN 0.742 nan 8.230 nan 0.000 0.429 38 G N 2.764 111.562 108.800 -0.004 0.000 4.365 38 G HA2 -0.265 3.696 3.960 0.002 0.000 0.214 38 G HA3 -0.265 3.696 3.960 0.002 0.000 0.214 38 G C 0.279 175.187 174.900 0.014 0.000 1.450 38 G CA 0.643 45.739 45.100 -0.008 0.000 0.937 38 G HN 2.057 nan 8.290 nan 0.000 0.625 39 S N -0.403 115.326 115.700 0.048 0.000 2.732 39 S HA 0.662 5.133 4.470 0.002 0.000 0.293 39 S C -0.621 174.040 174.600 0.102 0.000 1.159 39 S CA -0.236 58.009 58.200 0.074 0.000 0.847 39 S CB 1.476 64.727 63.200 0.084 0.000 1.169 39 S HN 0.766 nan 8.310 nan 0.000 0.501 40 H N 1.132 120.212 119.070 0.016 0.000 2.975 40 H HA 0.331 4.888 4.556 0.002 0.000 0.303 40 H C 0.316 175.689 175.328 0.075 0.000 1.023 40 H CA 0.483 56.508 56.048 -0.037 0.000 1.473 40 H CB -0.045 29.631 29.762 -0.142 0.000 1.498 40 H HN 0.642 nan 8.280 nan 0.000 0.549 41 F N -0.741 119.236 119.950 0.044 0.000 2.789 41 F HA 0.470 4.998 4.527 0.002 0.000 0.320 41 F C -0.050 175.801 175.800 0.084 0.000 1.079 41 F CA -0.524 57.505 58.000 0.048 0.000 1.205 41 F CB 0.347 39.352 39.000 0.008 0.000 1.046 41 F HN 0.362 nan 8.300 nan 0.000 0.586 42 c N 0.546 118.923 118.600 -0.373 0.000 3.311 42 c HA 0.748 5.320 4.570 0.002 0.000 0.325 42 c C 0.648 174.650 174.090 -0.146 0.000 1.352 42 c CA -0.598 55.599 56.329 -0.220 0.000 1.308 42 c CB 1.153 43.461 42.510 -0.338 0.000 1.619 42 c HN 0.676 nan 8.230 nan 0.000 0.469 43 G N -0.061 108.737 108.800 -0.004 0.000 2.531 43 G HA2 0.781 4.742 3.960 0.002 0.000 0.313 43 G HA3 0.781 4.742 3.960 0.002 0.000 0.313 43 G C -0.162 174.742 174.900 0.007 0.000 1.238 43 G CA 0.299 45.439 45.100 0.065 0.000 0.994 43 G HN 1.369 nan 8.290 nan 0.000 0.493 44 G N -1.917 106.918 108.800 0.059 0.000 2.682 44 G HA2 0.542 4.503 3.960 0.002 0.000 0.303 44 G HA3 0.542 4.503 3.960 0.002 0.000 0.303 44 G C -1.431 173.538 174.900 0.114 0.000 1.341 44 G CA -0.281 44.856 45.100 0.062 0.000 0.784 44 G HN 0.863 nan 8.290 nan 0.000 0.497 45 S N -0.657 115.119 115.700 0.125 0.000 2.614 45 S HA 0.457 4.928 4.470 0.002 0.000 0.288 45 S C -1.013 173.678 174.600 0.152 0.000 1.137 45 S CA -0.428 57.878 58.200 0.177 0.000 0.992 45 S CB 1.653 64.944 63.200 0.151 0.000 1.026 45 S HN 0.670 nan 8.310 nan 0.000 0.486 46 L N 5.056 126.382 121.223 0.171 0.000 2.369 46 L HA 0.434 4.775 4.340 0.002 0.000 0.279 46 L C 0.571 177.521 176.870 0.133 0.000 1.108 46 L CA 0.320 55.244 54.840 0.141 0.000 0.852 46 L CB 0.096 42.230 42.059 0.125 0.000 1.169 46 L HN 0.812 nan 8.230 nan 0.000 0.452 47 I N 0.981 121.628 120.570 0.129 0.000 4.181 47 I HA 0.397 4.568 4.170 0.002 0.000 0.331 47 I C 0.421 176.600 176.117 0.103 0.000 1.312 47 I CA 0.169 61.529 61.300 0.099 0.000 1.146 47 I CB 0.196 38.247 38.000 0.085 0.000 1.074 47 I HN 0.565 nan 8.210 nan 0.000 0.402 48 S N -0.160 115.628 115.700 0.148 0.000 2.615 48 S HA 0.348 4.819 4.470 0.002 0.000 0.269 48 S C 0.208 174.889 174.600 0.137 0.000 1.161 48 S CA -0.613 57.673 58.200 0.143 0.000 0.817 48 S CB 1.238 64.544 63.200 0.176 0.000 1.131 48 S HN 0.257 nan 8.310 nan 0.000 0.467 49 E N 0.277 120.540 120.200 0.104 0.000 2.333 49 E HA -0.163 4.188 4.350 0.002 0.000 0.200 49 E C 1.146 177.767 176.600 0.036 0.000 1.010 49 E CA 1.133 57.571 56.400 0.064 0.000 0.841 49 E CB -0.115 29.613 29.700 0.047 0.000 0.757 49 E HN 0.638 nan 8.360 nan 0.000 0.508 50 Q N -1.241 118.592 119.800 0.056 0.000 2.118 50 Q HA 0.114 4.455 4.340 0.002 0.000 0.219 50 Q C -1.173 174.663 176.000 -0.273 0.000 0.794 50 Q CA -0.295 55.441 55.803 -0.112 0.000 1.035 50 Q CB 0.739 29.380 28.738 -0.162 0.000 1.177 50 Q HN 0.115 nan 8.270 nan 0.000 0.478 51 W N -0.154 121.144 121.300 -0.003 0.000 2.915 51 W HA 0.576 5.237 4.660 0.001 0.000 0.337 51 W C -0.831 175.692 176.519 0.008 0.000 1.102 51 W CA -0.627 56.714 57.345 -0.006 0.000 1.224 51 W CB 1.515 30.961 29.460 -0.023 0.000 1.416 51 W HN -0.345 nan 8.180 nan 0.000 0.503 52 V N 3.257 123.325 119.914 0.257 0.000 2.588 52 V HA 0.483 4.604 4.120 0.002 0.000 0.304 52 V C -0.558 175.648 176.094 0.187 0.000 1.042 52 V CA -1.126 61.273 62.300 0.166 0.000 0.877 52 V CB 1.741 33.614 31.823 0.083 0.000 0.996 52 V HN 0.294 nan 8.190 nan 0.000 0.425 53 V N 3.726 123.731 119.914 0.151 0.000 2.439 53 V HA 0.715 4.836 4.120 0.002 0.000 0.282 53 V C 0.296 176.452 176.094 0.103 0.000 1.039 53 V CA 0.304 62.688 62.300 0.140 0.000 0.913 53 V CB 1.517 33.416 31.823 0.127 0.000 0.983 53 V HN 0.974 nan 8.190 nan 0.000 0.460 54 S N 2.575 118.327 115.700 0.086 0.000 2.880 54 S HA 0.872 5.343 4.470 0.002 0.000 0.308 54 S C -0.695 173.897 174.600 -0.013 0.000 1.195 54 S CA 0.086 58.304 58.200 0.030 0.000 0.866 54 S CB 1.687 64.889 63.200 0.003 0.000 1.254 54 S HN 1.090 nan 8.310 nan 0.000 0.571 55 A N 0.492 123.255 122.820 -0.095 0.000 2.303 55 A HA 0.772 5.093 4.320 0.002 0.000 0.317 55 A C 1.070 178.506 177.584 -0.246 0.000 1.149 55 A CA 0.129 52.055 52.037 -0.184 0.000 0.822 55 A CB 0.608 19.420 19.000 -0.313 0.000 1.131 55 A HN 1.302 nan 8.150 nan 0.000 0.493 56 A N 0.897 123.506 122.820 -0.352 0.000 1.972 56 A HA -0.147 4.174 4.320 0.002 0.000 0.219 56 A C 1.712 179.035 177.584 -0.435 0.000 1.169 56 A CA 1.732 53.467 52.037 -0.504 0.000 0.635 56 A CB -0.997 17.361 19.000 -1.070 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.370 116.482 119.070 -0.363 0.000 2.563 57 H HA 0.003 4.560 4.556 0.002 0.000 0.272 57 H C 1.025 176.415 175.328 0.102 0.000 1.005 57 H CA 1.149 57.176 56.048 -0.036 0.000 1.171 57 H CB -0.486 29.337 29.762 0.102 0.000 1.351 57 H HN 0.388 nan 8.280 nan 0.000 0.602 58 c N 1.164 119.692 118.600 -0.120 0.000 2.754 58 c HA 0.109 4.680 4.570 0.002 0.000 0.276 58 c C 0.628 174.866 174.090 0.246 0.000 1.264 58 c CA -0.708 55.684 56.329 0.104 0.000 1.700 58 c CB -2.237 40.260 42.510 -0.023 0.000 1.885 58 c HN 0.553 nan 8.230 nan 0.000 0.607 59 Y N 3.022 123.358 120.300 0.060 0.000 2.620 59 Y HA 0.286 4.837 4.550 0.002 0.000 0.330 59 Y C 0.368 176.294 175.900 0.043 0.000 1.186 59 Y CA 0.942 59.080 58.100 0.063 0.000 1.467 59 Y CB 0.117 38.594 38.460 0.029 0.000 1.262 59 Y HN 0.250 nan 8.280 nan 0.000 0.550 60 K N 3.335 123.293 120.400 -0.738 0.000 2.482 60 K HA 0.234 4.556 4.320 0.002 0.000 0.257 60 K C 0.779 176.866 176.600 -0.855 0.000 0.969 60 K CA -0.604 55.292 56.287 -0.651 0.000 0.842 60 K CB 2.027 34.255 32.500 -0.454 0.000 1.359 60 K HN 0.598 nan 8.250 nan 0.000 0.441 61 T N 1.065 115.367 114.554 -0.420 0.000 2.653 61 T HA -0.170 4.181 4.350 0.002 0.000 0.268 61 T C 0.323 174.931 174.700 -0.152 0.000 1.035 61 T CA 1.571 63.560 62.100 -0.185 0.000 1.154 61 T CB -0.074 68.762 68.868 -0.054 0.000 0.862 61 T HN 0.322 nan 8.240 nan 0.000 0.441 62 R N -0.307 120.104 120.500 -0.147 0.000 2.561 62 R HA 0.690 5.031 4.340 0.002 0.000 0.297 62 R C -1.263 174.997 176.300 -0.067 0.000 0.969 62 R CA -0.335 55.712 56.100 -0.089 0.000 0.879 62 R CB 1.818 32.080 30.300 -0.063 0.000 1.178 62 R HN 0.176 nan 8.270 nan 0.000 0.445 63 I N 1.719 122.274 120.570 -0.026 0.000 2.607 63 I HA 0.253 4.424 4.170 0.002 0.000 0.290 63 I C -0.879 175.242 176.117 0.008 0.000 1.129 63 I CA -0.766 60.560 61.300 0.043 0.000 1.042 63 I CB 2.415 40.452 38.000 0.062 0.000 1.242 63 I HN 0.453 nan 8.210 nan 0.000 0.421 64 Q N 5.565 125.373 119.800 0.014 0.000 2.290 64 Q HA 0.521 4.862 4.340 0.002 0.000 0.259 64 Q C -1.562 174.400 176.000 -0.064 0.000 0.941 64 Q CA -0.621 55.173 55.803 -0.016 0.000 0.912 64 Q CB 1.986 30.725 28.738 0.003 0.000 1.244 64 Q HN 0.533 nan 8.270 nan 0.000 0.441 65 V N 5.071 124.942 119.914 -0.070 0.000 2.432 65 V HA 0.405 4.527 4.120 0.002 0.000 0.275 65 V C 0.016 176.025 176.094 -0.142 0.000 1.043 65 V CA -0.425 61.810 62.300 -0.108 0.000 0.925 65 V CB 1.137 32.910 31.823 -0.084 0.000 0.985 65 V HN 0.755 nan 8.190 nan 0.000 0.466 66 R N 4.343 124.718 120.500 -0.209 0.000 2.393 66 R HA 0.764 5.105 4.340 0.002 0.000 0.310 66 R C -1.222 174.937 176.300 -0.235 0.000 0.968 66 R CA -0.561 55.343 56.100 -0.326 0.000 0.867 66 R CB 1.440 31.510 30.300 -0.384 0.000 1.124 66 R HN 0.511 nan 8.270 nan 0.000 0.450 70 E N 0.244 120.469 120.200 0.042 0.000 2.354 70 E HA 0.396 4.747 4.350 0.002 0.000 0.269 70 E C 0.661 177.446 176.600 0.309 0.000 1.036 70 E CA -0.542 55.924 56.400 0.111 0.000 0.876 70 E CB 1.370 31.054 29.700 -0.026 0.000 1.009 70 E HN 0.297 nan 8.360 nan 0.000 0.416 71 H N 2.278 121.472 119.070 0.207 0.000 2.274 71 H HA 0.103 4.660 4.556 0.002 0.000 0.271 71 H C -0.192 175.338 175.328 0.337 0.000 0.945 71 H CA 0.126 56.318 56.048 0.240 0.000 1.200 71 H CB 0.916 30.741 29.762 0.105 0.000 1.456 71 H HN 0.382 nan 8.280 nan 0.000 0.536 72 N N 1.889 120.744 118.700 0.260 0.000 2.444 72 N HA 0.091 4.832 4.740 0.002 0.000 0.262 72 N C 1.205 176.714 175.510 -0.002 0.000 0.974 72 N CA -0.214 52.926 53.050 0.150 0.000 0.933 72 N CB 1.117 39.719 38.487 0.192 0.000 1.137 72 N HN 0.526 nan 8.380 nan 0.000 0.498 73 I N 0.478 120.922 120.570 -0.210 0.000 2.928 73 I HA 0.120 4.292 4.170 0.002 0.000 0.266 73 I C 1.054 177.050 176.117 -0.202 0.000 1.234 73 I CA 0.833 61.884 61.300 -0.415 0.000 1.483 73 I CB 0.142 37.483 38.000 -1.099 0.000 1.097 73 I HN 0.112 nan 8.210 nan 0.000 0.455 74 K N 0.743 121.076 120.400 -0.112 0.000 2.354 74 K HA 0.364 4.685 4.320 0.002 0.000 0.194 74 K C -0.222 176.385 176.600 0.011 0.000 1.038 74 K CA 0.293 56.557 56.287 -0.037 0.000 1.052 74 K CB 0.848 33.328 32.500 -0.033 0.000 0.861 74 K HN 0.188 nan 8.250 nan 0.000 0.535 75 V N 2.803 122.733 119.914 0.027 0.000 2.357 75 V HA 0.330 4.451 4.120 0.002 0.000 0.281 75 V C -0.414 175.721 176.094 0.069 0.000 1.015 75 V CA -0.919 61.412 62.300 0.052 0.000 0.827 75 V CB 1.131 32.991 31.823 0.062 0.000 1.018 75 V HN 0.031 nan 8.190 nan 0.000 0.432 76 L N 4.136 125.402 121.223 0.071 0.000 2.461 76 L HA 0.310 4.651 4.340 0.002 0.000 0.272 76 L C 0.859 177.770 176.870 0.070 0.000 1.197 76 L CA 0.105 54.996 54.840 0.084 0.000 0.836 76 L CB 0.538 42.660 42.059 0.104 0.000 1.105 76 L HN 0.687 nan 8.230 nan 0.000 0.477 77 E N 0.211 120.452 120.200 0.068 0.000 2.601 77 E HA 0.245 4.596 4.350 0.002 0.000 0.219 77 E C 0.978 177.606 176.600 0.047 0.000 0.964 77 E CA 0.482 56.912 56.400 0.050 0.000 1.050 77 E CB 1.165 30.890 29.700 0.042 0.000 1.068 77 E HN 0.897 nan 8.360 nan 0.000 0.496 78 G N 1.433 110.269 108.800 0.060 0.000 2.231 78 G HA2 -0.267 3.694 3.960 0.002 0.000 0.206 78 G HA3 -0.267 3.694 3.960 0.002 0.000 0.206 78 G C 0.283 175.219 174.900 0.059 0.000 0.996 78 G CA 0.026 45.163 45.100 0.061 0.000 0.645 78 G HN 0.246 nan 8.290 nan 0.000 0.498 79 N N 0.934 119.661 118.700 0.044 0.000 2.541 79 N HA 0.273 5.014 4.740 0.002 0.000 0.297 79 N C -0.376 175.137 175.510 0.005 0.000 1.503 79 N CA -0.070 53.000 53.050 0.034 0.000 0.919 79 N CB 0.434 38.935 38.487 0.025 0.000 1.305 79 N HN 0.387 nan 8.380 nan 0.000 0.501 80 E N 0.740 120.939 120.200 -0.002 0.000 2.383 80 E HA 0.122 4.473 4.350 0.002 0.000 0.264 80 E C -0.337 176.169 176.600 -0.156 0.000 1.050 80 E CA 0.431 56.746 56.400 -0.142 0.000 0.896 80 E CB 0.983 30.554 29.700 -0.215 0.000 0.982 80 E HN 0.330 nan 8.360 nan 0.000 0.424 81 Q N 0.907 120.513 119.800 -0.323 0.000 2.399 81 Q HA 0.629 4.970 4.340 0.002 0.000 0.276 81 Q C -1.100 174.560 176.000 -0.566 0.000 1.098 81 Q CA -0.802 54.860 55.803 -0.236 0.000 0.827 81 Q CB 1.684 30.370 28.738 -0.086 0.000 1.386 81 Q HN 0.393 nan 8.270 nan 0.000 0.443 82 F N 1.538 121.470 119.950 -0.030 0.000 2.659 82 F HA 0.521 5.049 4.527 0.002 0.000 0.342 82 F C -0.776 174.997 175.800 -0.045 0.000 1.168 82 F CA -0.435 57.538 58.000 -0.045 0.000 1.003 82 F CB 0.948 39.922 39.000 -0.044 0.000 1.267 82 F HN 0.244 nan 8.300 nan 0.000 0.463 83 I N 3.187 123.793 120.570 0.060 0.000 2.534 83 I HA 0.325 4.496 4.170 0.002 0.000 0.288 83 I C -0.719 175.390 176.117 -0.013 0.000 1.077 83 I CA -0.838 60.470 61.300 0.014 0.000 1.051 83 I CB 1.734 39.720 38.000 -0.023 0.000 1.234 83 I HN 0.400 nan 8.210 nan 0.000 0.425 84 N N 3.647 122.337 118.700 -0.016 0.000 2.467 84 N HA 0.460 5.201 4.740 0.002 0.000 0.262 84 N C -0.084 175.391 175.510 -0.058 0.000 1.234 84 N CA -0.463 52.569 53.050 -0.030 0.000 0.952 84 N CB 1.263 39.736 38.487 -0.024 0.000 1.158 84 N HN 0.685 nan 8.380 nan 0.000 0.463 85 A N 0.097 122.881 122.820 -0.060 0.000 2.440 85 A HA 0.479 4.801 4.320 0.002 0.000 0.251 85 A C 0.908 178.440 177.584 -0.087 0.000 1.089 85 A CA -0.001 51.986 52.037 -0.083 0.000 0.779 85 A CB 0.144 19.108 19.000 -0.061 0.000 1.022 85 A HN 0.783 nan 8.150 nan 0.000 0.492 86 A N 2.748 125.491 122.820 -0.128 0.000 1.973 86 A HA 0.324 4.645 4.320 0.002 0.000 0.210 86 A C 0.869 178.404 177.584 -0.082 0.000 1.200 86 A CA 0.864 52.835 52.037 -0.110 0.000 0.707 86 A CB 0.104 19.016 19.000 -0.147 0.000 0.862 86 A HN 0.717 nan 8.150 nan 0.000 0.461 87 K N -0.685 119.648 120.400 -0.110 0.000 2.375 87 K HA 0.741 5.063 4.320 0.002 0.000 0.249 87 K C -1.523 175.096 176.600 0.032 0.000 0.942 87 K CA -0.174 56.105 56.287 -0.013 0.000 0.806 87 K CB 2.554 35.068 32.500 0.023 0.000 1.227 87 K HN 0.179 nan 8.250 nan 0.000 0.430 88 I N 3.440 124.085 120.570 0.126 0.000 2.468 88 I HA 0.369 4.540 4.170 0.002 0.000 0.284 88 I C -1.049 175.256 176.117 0.312 0.000 1.038 88 I CA -0.512 60.906 61.300 0.195 0.000 1.083 88 I CB 1.214 39.288 38.000 0.124 0.000 1.223 88 I HN 0.408 nan 8.210 nan 0.000 0.443 89 I N 6.085 126.843 120.570 0.313 0.000 2.437 89 I HA 0.380 4.551 4.170 0.002 0.000 0.279 89 I C 0.300 176.623 176.117 0.343 0.000 1.028 89 I CA -0.419 61.068 61.300 0.312 0.000 1.142 89 I CB 0.887 39.073 38.000 0.310 0.000 1.266 89 I HN 0.472 nan 8.210 nan 0.000 0.461 90 R N 3.227 123.869 120.500 0.238 0.000 2.734 90 R HA 0.113 4.454 4.340 0.002 0.000 0.266 90 R C 0.494 176.905 176.300 0.186 0.000 1.044 90 R CA -0.423 55.771 56.100 0.156 0.000 1.128 90 R CB 0.320 30.624 30.300 0.006 0.000 1.010 90 R HN 0.502 nan 8.270 nan 0.000 0.461 91 H N 3.541 122.570 119.070 -0.069 0.000 3.034 91 H HA -0.027 4.530 4.556 0.002 0.000 0.324 91 H C -1.559 173.707 175.328 -0.103 0.000 1.015 91 H CA -0.995 54.837 56.048 -0.359 0.000 1.429 91 H CB 1.187 30.602 29.762 -0.578 0.000 1.429 91 H HN 0.389 nan 8.280 nan 0.000 0.585 92 P HA -0.067 nan 4.420 nan 0.000 0.220 92 P C 0.749 178.027 177.300 -0.037 0.000 1.148 92 P CA 1.283 64.286 63.100 -0.160 0.000 0.803 92 P CB 0.272 31.865 31.700 -0.178 0.000 0.782 93 K N -1.825 118.624 120.400 0.081 0.000 2.404 93 K HA 0.033 4.354 4.320 0.002 0.000 0.194 93 K C 0.241 176.950 176.600 0.182 0.000 1.023 93 K CA -0.492 55.902 56.287 0.179 0.000 1.094 93 K CB -0.215 32.434 32.500 0.248 0.000 0.841 93 K HN 0.136 nan 8.250 nan 0.000 0.523 94 Y N 2.474 122.824 120.300 0.083 0.000 2.721 94 Y HA -0.100 4.451 4.550 0.002 0.000 0.329 94 Y C -0.251 175.646 175.900 -0.004 0.000 1.211 94 Y CA 0.017 58.128 58.100 0.018 0.000 1.512 94 Y CB 0.008 38.473 38.460 0.009 0.000 1.249 94 Y HN -0.009 nan 8.280 nan 0.000 0.549 95 N N 5.802 124.121 118.700 -0.634 0.000 2.476 95 N HA 0.206 4.947 4.740 0.002 0.000 0.257 95 N C 0.731 175.672 175.510 -0.947 0.000 0.970 95 N CA -0.753 51.935 53.050 -0.604 0.000 0.938 95 N CB 0.529 38.843 38.487 -0.290 0.000 1.144 95 N HN 0.793 nan 8.380 nan 0.000 0.500 96 R N 1.832 121.800 120.500 -0.887 0.000 2.316 96 R HA -0.019 4.322 4.340 0.002 0.000 0.202 96 R C -0.151 175.971 176.300 -0.297 0.000 1.029 96 R CA 1.135 56.877 56.100 -0.596 0.000 1.018 96 R CB 0.147 30.299 30.300 -0.246 0.000 0.888 96 R HN 0.494 nan 8.270 nan 0.000 0.471 97 D N 0.388 120.612 120.400 -0.295 0.000 2.431 97 D HA -0.041 4.600 4.640 0.002 0.000 0.235 97 D C 1.604 177.750 176.300 -0.258 0.000 0.980 97 D CA 1.470 55.336 54.000 -0.225 0.000 0.912 97 D CB 0.552 41.251 40.800 -0.168 0.000 1.056 97 D HN 0.319 nan 8.370 nan 0.000 0.494 98 T N -1.814 112.585 114.554 -0.259 0.000 3.054 98 T HA 0.100 4.451 4.350 0.002 0.000 0.259 98 T C 1.344 175.857 174.700 -0.312 0.000 1.092 98 T CA 0.251 62.194 62.100 -0.261 0.000 1.121 98 T CB 0.092 68.858 68.868 -0.170 0.000 0.912 98 T HN 0.234 nan 8.240 nan 0.000 0.489 99 L N -0.374 120.686 121.223 -0.271 0.000 4.793 99 L HA -0.130 4.211 4.340 0.002 0.000 0.404 99 L C -0.114 176.785 176.870 0.049 0.000 1.022 99 L CA 0.268 55.044 54.840 -0.107 0.000 1.242 99 L CB -2.470 39.423 42.059 -0.276 0.000 2.049 99 L HN 0.303 nan 8.230 nan 0.000 0.637 100 D N 2.020 122.404 120.400 -0.027 0.000 2.488 100 D HA 0.100 4.741 4.640 0.002 0.000 0.238 100 D C 0.996 177.362 176.300 0.111 0.000 1.138 100 D CA 0.882 54.909 54.000 0.044 0.000 0.873 100 D CB 0.296 41.092 40.800 -0.008 0.000 1.183 100 D HN 0.276 nan 8.370 nan 0.000 0.458 101 N N 2.258 121.021 118.700 0.106 0.000 2.758 101 N HA -0.232 4.509 4.740 0.002 0.000 0.248 101 N C -0.975 174.535 175.510 0.001 0.000 1.076 101 N CA 0.412 53.443 53.050 -0.032 0.000 0.696 101 N CB -0.985 37.433 38.487 -0.116 0.000 0.979 101 N HN 0.503 nan 8.380 nan 0.000 0.550 102 D N 1.278 121.732 120.400 0.091 0.000 2.498 102 D HA 0.467 5.108 4.640 0.002 0.000 0.229 102 D C 0.031 176.236 176.300 -0.158 0.000 1.188 102 D CA 0.186 54.205 54.000 0.032 0.000 1.028 102 D CB -0.139 40.796 40.800 0.224 0.000 1.087 102 D HN 0.468 nan 8.370 nan 0.000 0.510 103 I N 2.031 122.433 120.570 -0.280 0.000 2.842 103 I HA 0.425 4.596 4.170 0.002 0.000 0.297 103 I C -1.847 174.211 176.117 -0.098 0.000 1.380 103 I CA -0.824 60.331 61.300 -0.241 0.000 1.018 103 I CB 1.762 39.459 38.000 -0.505 0.000 1.311 103 I HN 0.171 nan 8.210 nan 0.000 0.439 104 M N 7.173 126.821 119.600 0.081 0.000 2.413 104 M HA 0.536 5.018 4.480 0.002 0.000 0.287 104 M C -2.329 174.147 176.300 0.294 0.000 1.186 104 M CA -0.538 54.891 55.300 0.214 0.000 0.927 104 M CB 2.176 34.843 32.600 0.112 0.000 1.715 104 M HN 0.499 nan 8.290 nan 0.000 0.478 105 L N 4.887 126.333 121.223 0.371 0.000 2.329 105 L HA 0.661 5.002 4.340 0.002 0.000 0.279 105 L C -1.167 175.922 176.870 0.365 0.000 1.014 105 L CA -0.696 54.348 54.840 0.341 0.000 0.814 105 L CB 2.181 44.368 42.059 0.212 0.000 1.257 105 L HN 0.676 nan 8.230 nan 0.000 0.424 106 I N 3.246 124.013 120.570 0.328 0.000 2.418 106 I HA 0.302 4.474 4.170 0.002 0.000 0.287 106 I C -0.312 175.727 176.117 -0.129 0.000 1.008 106 I CA -0.561 60.813 61.300 0.123 0.000 1.104 106 I CB 1.940 39.971 38.000 0.052 0.000 1.264 106 I HN 0.485 nan 8.210 nan 0.000 0.438 107 K N 7.223 127.268 120.400 -0.591 0.000 2.201 107 K HA 0.514 4.835 4.320 0.002 0.000 0.278 107 K C -0.791 175.466 176.600 -0.573 0.000 1.027 107 K CA -0.557 54.998 56.287 -1.221 0.000 0.909 107 K CB 0.925 32.461 32.500 -1.608 0.000 1.062 107 K HN 0.559 nan 8.250 nan 0.000 0.465 108 L N 3.414 124.348 121.223 -0.483 0.000 2.426 108 L HA 0.021 4.362 4.340 0.002 0.000 0.271 108 L C 1.724 178.456 176.870 -0.231 0.000 1.169 108 L CA -0.216 54.465 54.840 -0.264 0.000 0.836 108 L CB 1.319 43.268 42.059 -0.184 0.000 1.112 108 L HN 0.866 nan 8.230 nan 0.000 0.465 109 S N -0.003 115.608 115.700 -0.148 0.000 2.447 109 S HA -0.036 4.435 4.470 0.002 0.000 0.233 109 S C 0.609 175.155 174.600 -0.090 0.000 1.006 109 S CA 0.388 58.520 58.200 -0.112 0.000 0.957 109 S CB -0.162 62.994 63.200 -0.074 0.000 0.773 109 S HN 0.702 nan 8.310 nan 0.000 0.507 110 S N 0.815 116.465 115.700 -0.083 0.000 2.564 110 S HA 0.690 5.161 4.470 0.002 0.000 0.274 110 S C -3.442 171.122 174.600 -0.061 0.000 1.124 110 S CA -1.788 56.377 58.200 -0.059 0.000 0.869 110 S CB 1.467 64.648 63.200 -0.033 0.000 1.105 110 S HN 0.015 nan 8.310 nan 0.000 0.472 111 P HA 0.349 nan 4.420 nan 0.000 0.271 111 P C -0.459 176.830 177.300 -0.019 0.000 1.216 111 P CA -0.123 62.958 63.100 -0.032 0.000 0.776 111 P CB 0.186 31.879 31.700 -0.011 0.000 0.881 112 A N 3.248 126.059 122.820 -0.015 0.000 2.498 112 A HA 0.134 4.455 4.320 0.002 0.000 0.239 112 A C 0.143 177.730 177.584 0.006 0.000 1.068 112 A CA -0.103 51.930 52.037 -0.006 0.000 0.766 112 A CB -0.278 18.723 19.000 0.001 0.000 1.003 112 A HN 0.407 nan 8.150 nan 0.000 0.497 113 V N 5.025 124.942 119.914 0.006 0.000 2.387 113 V HA 0.056 4.177 4.120 0.002 0.000 0.260 113 V C 0.137 176.240 176.094 0.016 0.000 1.054 113 V CA -0.299 62.008 62.300 0.012 0.000 0.967 113 V CB 0.109 31.940 31.823 0.013 0.000 1.036 113 V HN 0.595 nan 8.190 nan 0.000 0.481 114 I N 7.475 128.057 120.570 0.021 0.000 2.436 114 I HA 0.272 4.443 4.170 0.002 0.000 0.289 114 I C 0.553 176.685 176.117 0.024 0.000 1.083 114 I CA 0.452 61.767 61.300 0.026 0.000 1.372 114 I CB -0.006 38.012 38.000 0.031 0.000 1.408 114 I HN 0.833 nan 8.210 nan 0.000 0.516 115 N N 5.488 124.203 118.700 0.024 0.000 3.630 115 N HA 0.363 5.104 4.740 0.002 0.000 0.345 115 N C 0.482 176.007 175.510 0.025 0.000 1.621 115 N CA -0.317 52.747 53.050 0.023 0.000 0.678 115 N CB 0.497 38.995 38.487 0.019 0.000 2.628 115 N HN 0.232 nan 8.380 nan 0.000 0.616 116 A N -0.711 122.122 122.820 0.022 0.000 2.067 116 A HA 0.100 4.421 4.320 0.002 0.000 0.217 116 A C 1.752 179.347 177.584 0.020 0.000 1.156 116 A CA 0.833 52.883 52.037 0.022 0.000 0.683 116 A CB -0.386 18.625 19.000 0.018 0.000 0.808 116 A HN 0.394 nan 8.150 nan 0.000 0.455 117 R N -0.916 119.593 120.500 0.016 0.000 2.362 117 R HA 0.289 4.630 4.340 0.002 0.000 0.227 117 R C -0.931 175.373 176.300 0.007 0.000 0.905 117 R CA 0.428 56.534 56.100 0.010 0.000 1.067 117 R CB 0.578 30.884 30.300 0.011 0.000 1.078 117 R HN 0.227 nan 8.270 nan 0.000 0.516 118 V N 1.045 120.968 119.914 0.016 0.000 2.610 118 V HA 0.286 4.407 4.120 0.002 0.000 0.288 118 V C -0.775 175.343 176.094 0.040 0.000 1.055 118 V CA -0.665 61.647 62.300 0.020 0.000 0.902 118 V CB 1.747 33.574 31.823 0.008 0.000 1.030 118 V HN 0.243 nan 8.190 nan 0.000 0.448 119 S N 1.936 117.676 115.700 0.066 0.000 2.656 119 S HA 0.825 5.296 4.470 0.002 0.000 0.273 119 S C -0.263 174.417 174.600 0.134 0.000 1.168 119 S CA -0.334 57.918 58.200 0.087 0.000 0.817 119 S CB 2.131 65.380 63.200 0.082 0.000 1.146 119 S HN 0.979 nan 8.310 nan 0.000 0.475 120 T N -1.007 113.616 114.554 0.114 0.000 2.874 120 T HA 0.708 5.059 4.350 0.002 0.000 0.281 120 T C -0.396 174.361 174.700 0.095 0.000 0.994 120 T CA -0.558 61.610 62.100 0.113 0.000 1.015 120 T CB 0.637 69.552 68.868 0.079 0.000 1.028 120 T HN 0.730 nan 8.240 nan 0.000 0.523 121 I N 1.524 122.113 120.570 0.031 0.000 2.474 121 I HA 0.492 4.664 4.170 0.002 0.000 0.294 121 I C 0.296 176.379 176.117 -0.058 0.000 1.005 121 I CA -0.262 60.974 61.300 -0.106 0.000 1.113 121 I CB 1.996 39.758 38.000 -0.397 0.000 1.289 121 I HN 0.942 nan 8.210 nan 0.000 0.436 122 S N 6.704 122.369 115.700 -0.059 0.000 2.568 122 S HA 0.383 4.855 4.470 0.002 0.000 0.282 122 S C 0.009 174.593 174.600 -0.026 0.000 1.338 122 S CA -0.420 57.762 58.200 -0.030 0.000 1.045 122 S CB 0.199 63.385 63.200 -0.023 0.000 0.873 122 S HN 0.540 nan 8.310 nan 0.000 0.516 123 L N 4.403 125.628 121.223 0.003 0.000 2.453 123 L HA 0.400 4.741 4.340 0.002 0.000 0.261 123 L C -1.817 175.079 176.870 0.043 0.000 1.179 123 L CA -2.162 52.696 54.840 0.030 0.000 0.813 123 L CB 0.170 42.252 42.059 0.039 0.000 1.110 123 L HN 0.561 nan 8.230 nan 0.000 0.466 124 P HA 0.082 nan 4.420 nan 0.000 0.276 124 P C -0.499 176.886 177.300 0.141 0.000 1.243 124 P CA -0.247 62.904 63.100 0.086 0.000 0.768 124 P CB 0.658 32.423 31.700 0.109 0.000 0.856 128 P HA 0.463 nan 4.420 nan 0.000 0.274 128 P C -2.710 174.311 177.300 -0.465 0.000 1.237 128 P CA -1.159 61.352 63.100 -0.982 0.000 0.793 128 P CB -0.326 30.801 31.700 -0.956 0.000 0.977 129 P HA 0.264 nan 4.420 nan 0.000 0.282 129 P C -0.588 176.594 177.300 -0.196 0.000 1.274 129 P CA -0.061 62.873 63.100 -0.276 0.000 0.770 129 P CB 0.379 31.849 31.700 -0.384 0.000 0.867 133 G N 1.089 109.876 108.800 -0.022 0.000 2.234 133 G HA2 -0.105 3.857 3.960 0.002 0.000 0.235 133 G HA3 -0.105 3.857 3.960 0.002 0.000 0.235 133 G C 0.628 175.512 174.900 -0.026 0.000 0.997 133 G CA 0.568 45.652 45.100 -0.027 0.000 0.623 133 G HN 1.727 nan 8.290 nan 0.000 0.514 134 T N 1.234 115.773 114.554 -0.025 0.000 2.946 134 T HA 0.373 4.724 4.350 0.002 0.000 0.312 134 T C 0.264 174.949 174.700 -0.026 0.000 1.066 134 T CA 1.146 63.231 62.100 -0.025 0.000 1.138 134 T CB 1.334 70.185 68.868 -0.029 0.000 1.014 134 T HN 0.500 nan 8.240 nan 0.000 0.544 135 E N 1.443 121.632 120.200 -0.019 0.000 2.175 135 E HA 0.459 4.810 4.350 0.002 0.000 0.278 135 E C -1.005 175.588 176.600 -0.012 0.000 0.969 135 E CA -0.525 55.866 56.400 -0.015 0.000 0.796 135 E CB 0.511 30.214 29.700 0.005 0.000 1.104 135 E HN 0.676 nan 8.360 nan 0.000 0.395 136 c N 3.204 121.790 118.600 -0.024 0.000 2.771 136 c HA 0.654 5.225 4.570 0.002 0.000 0.333 136 c C -1.059 173.025 174.090 -0.009 0.000 1.267 136 c CA -0.949 55.363 56.329 -0.029 0.000 1.721 136 c CB 0.943 43.409 42.510 -0.073 0.000 2.222 136 c HN 0.749 nan 8.230 nan 0.000 0.485 137 L N 2.131 123.350 121.223 -0.007 0.000 2.343 137 L HA 0.684 5.025 4.340 0.002 0.000 0.278 137 L C -0.860 175.993 176.870 -0.029 0.000 0.996 137 L CA -0.077 54.770 54.840 0.011 0.000 0.831 137 L CB 0.533 42.628 42.059 0.060 0.000 1.232 137 L HN 0.574 nan 8.230 nan 0.000 0.413 138 I N 4.264 124.796 120.570 -0.063 0.000 2.377 138 I HA 0.611 4.782 4.170 0.002 0.000 0.293 138 I C -0.178 175.878 176.117 -0.101 0.000 0.987 138 I CA -0.348 60.902 61.300 -0.083 0.000 1.185 138 I CB 1.756 39.699 38.000 -0.095 0.000 1.341 138 I HN 0.741 nan 8.210 nan 0.000 0.455 139 S N 3.636 119.277 115.700 -0.099 0.000 2.564 139 S HA 1.003 5.474 4.470 0.002 0.000 0.274 139 S C -0.493 173.970 174.600 -0.227 0.000 1.124 139 S CA -0.554 57.524 58.200 -0.203 0.000 0.869 139 S CB 2.610 65.664 63.200 -0.242 0.000 1.105 139 S HN 1.091 nan 8.310 nan 0.000 0.472 140 G N 0.059 108.631 108.800 -0.379 0.000 2.323 140 G HA2 0.343 4.304 3.960 0.002 0.000 0.291 140 G HA3 0.343 4.304 3.960 0.002 0.000 0.291 140 G C -1.579 173.025 174.900 -0.492 0.000 1.278 140 G CA -0.705 44.134 45.100 -0.435 0.000 0.860 140 G HN 0.637 nan 8.290 nan 0.000 0.504 141 W N 1.651 122.930 121.300 -0.034 0.000 2.862 141 W HA 0.437 5.098 4.660 0.002 0.000 0.426 141 W C 1.035 177.574 176.519 0.033 0.000 0.950 141 W CA -0.241 57.086 57.345 -0.031 0.000 2.150 141 W CB 0.690 30.121 29.460 -0.048 0.000 1.161 141 W HN 0.794 nan 8.180 nan 0.000 0.696 142 G N 1.327 110.211 108.800 0.139 0.000 2.667 142 G HA2 -0.087 3.874 3.960 0.002 0.000 0.250 142 G HA3 -0.087 3.874 3.960 0.002 0.000 0.250 142 G C 0.243 175.100 174.900 -0.070 0.000 1.212 142 G CA -0.333 44.833 45.100 0.110 0.000 0.874 142 G HN -0.042 nan 8.290 nan 0.000 0.561 143 N N -0.792 117.724 118.700 -0.306 0.000 2.294 143 N HA -0.066 4.675 4.740 0.002 0.000 0.248 143 N C 1.528 176.900 175.510 -0.230 0.000 1.242 143 N CA 0.957 53.666 53.050 -0.569 0.000 0.848 143 N CB 0.855 39.001 38.487 -0.567 0.000 1.084 143 N HN 0.548 nan 8.380 nan 0.000 0.457 144 T N 0.752 115.193 114.554 -0.189 0.000 3.054 144 T HA 0.047 4.399 4.350 0.002 0.000 0.255 144 T C 0.954 175.628 174.700 -0.043 0.000 1.035 144 T CA -0.351 61.700 62.100 -0.083 0.000 0.941 144 T CB -0.535 68.305 68.868 -0.048 0.000 1.026 144 T HN 0.550 nan 8.240 nan 0.000 0.533 145 L N 1.733 122.923 121.223 -0.054 0.000 4.458 145 L HA -0.213 4.128 4.340 0.002 0.000 0.497 145 L C 0.899 177.794 176.870 0.042 0.000 1.004 145 L CA 0.894 55.738 54.840 0.006 0.000 0.631 145 L CB -3.040 39.040 42.059 0.035 0.000 1.545 145 L HN 0.543 nan 8.230 nan 0.000 0.725 146 S N -0.803 114.929 115.700 0.054 0.000 2.503 146 S HA 0.165 4.636 4.470 0.002 0.000 0.217 146 S C 0.647 175.321 174.600 0.123 0.000 0.999 146 S CA 0.148 58.385 58.200 0.063 0.000 0.914 146 S CB 0.134 63.366 63.200 0.054 0.000 0.782 146 S HN 0.669 nan 8.310 nan 0.000 0.520 147 F N 1.881 121.834 119.950 0.006 0.000 2.766 147 F HA 0.477 5.005 4.527 0.002 0.000 0.355 147 F C 0.685 176.498 175.800 0.021 0.000 1.434 147 F CA -0.205 57.804 58.000 0.015 0.000 1.139 147 F CB 0.272 39.283 39.000 0.018 0.000 1.816 147 F HN 0.470 nan 8.300 nan 0.000 0.600 148 G N 1.778 110.760 108.800 0.303 0.000 2.633 148 G HA2 -0.140 3.821 3.960 0.002 0.000 0.263 148 G HA3 -0.140 3.821 3.960 0.002 0.000 0.263 148 G C 0.005 174.976 174.900 0.118 0.000 1.310 148 G CA -0.434 44.772 45.100 0.176 0.000 0.914 148 G HN 1.253 nan 8.290 nan 0.000 0.569 149 A N 0.221 123.093 122.820 0.087 0.000 2.548 149 A HA 0.470 4.791 4.320 0.002 0.000 0.247 149 A C 0.368 177.980 177.584 0.047 0.000 1.067 149 A CA 1.610 53.681 52.037 0.056 0.000 0.757 149 A CB 0.124 19.198 19.000 0.124 0.000 0.996 149 A HN 1.523 nan 8.150 nan 0.000 0.504 150 D N 1.682 122.045 120.400 -0.062 0.000 2.616 150 D HA 0.396 5.037 4.640 0.002 0.000 0.238 150 D C -1.715 174.497 176.300 -0.147 0.000 1.354 150 D CA -0.251 53.740 54.000 -0.014 0.000 0.970 150 D CB 0.366 41.185 40.800 0.032 0.000 1.369 150 D HN 0.377 nan 8.370 nan 0.000 0.585 151 Y N 4.507 124.838 120.300 0.052 0.000 2.518 151 Y HA 0.345 4.896 4.550 0.002 0.000 0.344 151 Y C -1.605 174.328 175.900 0.055 0.000 0.982 151 Y CA -1.570 56.565 58.100 0.058 0.000 1.234 151 Y CB 1.134 39.626 38.460 0.053 0.000 1.114 151 Y HN 0.194 nan 8.280 nan 0.000 0.515 152 P HA 0.087 nan 4.420 nan 0.000 0.279 152 P C -0.311 177.088 177.300 0.166 0.000 1.239 152 P CA -0.243 62.928 63.100 0.117 0.000 0.789 152 P CB 1.915 33.656 31.700 0.069 0.000 0.933 153 D N 0.868 121.335 120.400 0.111 0.000 2.194 153 D HA -0.040 4.601 4.640 0.002 0.000 0.204 153 D C 0.348 176.749 176.300 0.167 0.000 0.964 153 D CA 1.194 55.239 54.000 0.074 0.000 0.846 153 D CB 0.405 41.226 40.800 0.034 0.000 0.962 153 D HN 0.554 nan 8.370 nan 0.000 0.490 154 E N 0.757 121.038 120.200 0.136 0.000 2.266 154 E HA 0.245 4.596 4.350 0.002 0.000 0.277 154 E C -0.258 176.269 176.600 -0.122 0.000 1.018 154 E CA -0.832 55.578 56.400 0.017 0.000 0.840 154 E CB 1.981 31.708 29.700 0.045 0.000 1.082 154 E HN -0.058 nan 8.360 nan 0.000 0.395 155 L N 3.318 124.258 121.223 -0.471 0.000 2.455 155 L HA 0.062 4.403 4.340 0.002 0.000 0.272 155 L C -0.489 176.057 176.870 -0.541 0.000 1.174 155 L CA 0.436 54.753 54.840 -0.873 0.000 0.869 155 L CB 0.147 41.630 42.059 -0.960 0.000 1.130 155 L HN 0.282 nan 8.230 nan 0.000 0.474 156 K N 4.218 124.312 120.400 -0.509 0.000 2.156 156 K HA 0.532 4.853 4.320 0.002 0.000 0.250 156 K C -1.058 175.287 176.600 -0.425 0.000 0.955 156 K CA -0.430 55.637 56.287 -0.367 0.000 0.855 156 K CB 1.697 34.044 32.500 -0.254 0.000 1.101 156 K HN 0.619 nan 8.250 nan 0.000 0.434 157 c N 1.600 119.865 118.600 -0.559 0.000 2.707 157 c HA 0.671 5.242 4.570 0.002 0.000 0.313 157 c C -0.971 172.734 174.090 -0.642 0.000 1.209 157 c CA -0.800 55.142 56.329 -0.645 0.000 1.635 157 c CB 1.343 43.320 42.510 -0.889 0.000 2.206 157 c HN 0.730 nan 8.230 nan 0.000 0.485 158 L N 2.727 123.767 121.223 -0.304 0.000 2.470 158 L HA 0.529 4.870 4.340 0.002 0.000 0.268 158 L C -1.337 175.575 176.870 0.070 0.000 0.964 158 L CA 0.126 54.925 54.840 -0.068 0.000 0.839 158 L CB 1.580 43.646 42.059 0.012 0.000 1.276 158 L HN 0.599 nan 8.230 nan 0.000 0.403 159 D N 4.774 125.310 120.400 0.226 0.000 2.277 159 D HA 0.674 5.315 4.640 0.002 0.000 0.249 159 D C -0.499 175.957 176.300 0.260 0.000 1.134 159 D CA 0.234 54.362 54.000 0.212 0.000 0.863 159 D CB 1.849 42.790 40.800 0.236 0.000 1.143 159 D HN 0.742 nan 8.370 nan 0.000 0.458 160 A N 3.493 126.368 122.820 0.092 0.000 2.547 160 A HA 0.660 4.981 4.320 0.002 0.000 0.297 160 A C -2.911 174.548 177.584 -0.208 0.000 1.056 160 A CA -1.321 50.656 52.037 -0.100 0.000 0.688 160 A CB 2.365 21.270 19.000 -0.158 0.000 1.282 160 A HN 0.259 nan 8.150 nan 0.000 0.400 161 P HA 0.464 nan 4.420 nan 0.000 0.287 161 P C -0.372 176.805 177.300 -0.206 0.000 1.270 161 P CA -0.399 62.578 63.100 -0.206 0.000 0.844 161 P CB 1.281 32.877 31.700 -0.174 0.000 1.068 162 V N 3.188 123.048 119.914 -0.089 0.000 2.585 162 V HA 0.022 4.143 4.120 0.002 0.000 0.296 162 V C 0.921 177.000 176.094 -0.025 0.000 1.035 162 V CA 0.312 62.609 62.300 -0.004 0.000 1.084 162 V CB -0.485 31.409 31.823 0.119 0.000 0.953 162 V HN 0.340 nan 8.190 nan 0.000 0.483 163 L N 3.866 125.081 121.223 -0.013 0.000 2.358 163 L HA 0.510 4.852 4.340 0.002 0.000 0.268 163 L C 0.894 177.785 176.870 0.035 0.000 1.032 163 L CA -0.627 54.203 54.840 -0.015 0.000 0.805 163 L CB 1.669 43.704 42.059 -0.041 0.000 1.253 163 L HN 0.796 nan 8.230 nan 0.000 0.452 164 T N -2.251 112.316 114.554 0.021 0.000 2.903 164 T HA -0.007 4.344 4.350 0.002 0.000 0.314 164 T C 0.854 175.584 174.700 0.051 0.000 1.078 164 T CA -0.547 61.572 62.100 0.031 0.000 1.114 164 T CB 0.947 69.825 68.868 0.016 0.000 0.987 164 T HN 0.481 nan 8.240 nan 0.000 0.548 165 Q N 1.249 121.083 119.800 0.057 0.000 2.135 165 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 165 Q C 2.585 178.620 176.000 0.058 0.000 0.981 165 Q CA 2.150 57.995 55.803 0.070 0.000 0.856 165 Q CB -1.238 27.536 28.738 0.060 0.000 0.902 165 Q HN 0.954 nan 8.270 nan 0.000 0.425 166 A N 0.598 123.442 122.820 0.040 0.000 1.877 166 A HA -0.201 4.121 4.320 0.002 0.000 0.216 166 A C 2.019 179.619 177.584 0.027 0.000 1.186 166 A CA 1.618 53.674 52.037 0.032 0.000 0.620 166 A CB -0.527 18.486 19.000 0.021 0.000 0.822 166 A HN 0.429 nan 8.150 nan 0.000 0.443 167 E N -1.158 119.054 120.200 0.020 0.000 2.110 167 E HA -0.199 4.152 4.350 0.002 0.000 0.193 167 E C 2.028 178.635 176.600 0.011 0.000 0.988 167 E CA 1.040 57.444 56.400 0.006 0.000 0.804 167 E CB -0.347 29.352 29.700 -0.002 0.000 0.745 167 E HN 0.664 nan 8.360 nan 0.000 0.458 168 c N 0.990 119.615 118.600 0.041 0.000 2.429 168 c HA -0.111 4.460 4.570 0.002 0.000 0.277 168 c C 2.271 176.432 174.090 0.118 0.000 1.262 168 c CA 0.930 57.308 56.329 0.082 0.000 1.733 168 c CB -0.460 42.108 42.510 0.095 0.000 2.010 168 c HN 0.315 nan 8.230 nan 0.000 0.483 169 K N 0.219 120.673 120.400 0.091 0.000 2.262 169 K HA 0.098 4.419 4.320 0.002 0.000 0.200 169 K C 2.187 178.827 176.600 0.066 0.000 1.049 169 K CA 0.949 57.297 56.287 0.102 0.000 0.979 169 K CB -0.217 32.334 32.500 0.085 0.000 0.773 169 K HN 0.484 nan 8.250 nan 0.000 0.474 170 A N 1.424 124.262 122.820 0.030 0.000 1.902 170 A HA -0.158 4.163 4.320 0.002 0.000 0.217 170 A C 2.185 179.737 177.584 -0.053 0.000 1.181 170 A CA 1.853 53.889 52.037 -0.002 0.000 0.623 170 A CB -0.490 18.505 19.000 -0.008 0.000 0.818 170 A HN 0.151 nan 8.150 nan 0.000 0.443 171 S N -1.963 113.666 115.700 -0.118 0.000 2.402 171 S HA -0.041 4.430 4.470 0.002 0.000 0.229 171 S C -0.057 174.231 174.600 -0.521 0.000 1.021 171 S CA 0.913 58.901 58.200 -0.354 0.000 0.974 171 S CB -0.268 62.635 63.200 -0.495 0.000 0.800 171 S HN 0.604 nan 8.310 nan 0.000 0.484 172 Y N 0.530 120.817 120.300 -0.022 0.000 2.490 172 Y HA 0.381 4.932 4.550 0.002 0.000 0.346 172 Y C -2.934 172.992 175.900 0.043 0.000 1.023 172 Y CA -3.169 54.924 58.100 -0.011 0.000 1.142 172 Y CB 0.009 38.472 38.460 0.005 0.000 1.126 172 Y HN -0.005 nan 8.280 nan 0.000 0.647 173 P HA 0.043 nan 4.420 nan 0.000 0.258 173 P C 1.072 178.447 177.300 0.125 0.000 1.172 173 P CA 1.985 65.153 63.100 0.113 0.000 0.762 173 P CB 0.538 32.287 31.700 0.082 0.000 0.764 174 G N 3.283 112.146 108.800 0.106 0.000 2.234 174 G HA2 -0.339 3.623 3.960 0.002 0.000 0.260 174 G HA3 -0.339 3.623 3.960 0.002 0.000 0.260 174 G C 1.079 176.032 174.900 0.087 0.000 0.987 174 G CA 0.559 45.709 45.100 0.084 0.000 0.625 174 G HN 0.489 nan 8.290 nan 0.000 0.532 175 K N -0.392 120.089 120.400 0.135 0.000 2.334 175 K HA 0.372 4.694 4.320 0.002 0.000 0.195 175 K C 0.993 177.694 176.600 0.168 0.000 1.045 175 K CA 0.202 56.564 56.287 0.124 0.000 1.004 175 K CB 0.368 32.974 32.500 0.177 0.000 0.837 175 K HN 0.375 nan 8.250 nan 0.000 0.510 176 I N 2.655 123.341 120.570 0.194 0.000 2.396 176 I HA 0.053 4.224 4.170 0.002 0.000 0.289 176 I C 0.850 177.051 176.117 0.139 0.000 1.056 176 I CA 0.045 61.462 61.300 0.196 0.000 1.365 176 I CB 0.294 38.396 38.000 0.171 0.000 1.407 176 I HN 0.177 nan 8.210 nan 0.000 0.509 177 T N 2.169 116.809 114.554 0.143 0.000 2.893 177 T HA 0.221 4.572 4.350 0.002 0.000 0.279 177 T C 0.953 175.719 174.700 0.110 0.000 0.991 177 T CA -0.547 61.615 62.100 0.105 0.000 0.950 177 T CB 1.110 70.030 68.868 0.086 0.000 1.223 177 T HN 0.462 nan 8.240 nan 0.000 0.585 178 N N -0.157 118.591 118.700 0.080 0.000 2.512 178 N HA -0.080 4.661 4.740 0.002 0.000 0.183 178 N C 1.708 177.269 175.510 0.085 0.000 1.073 178 N CA 1.133 54.222 53.050 0.066 0.000 0.911 178 N CB -0.252 38.250 38.487 0.026 0.000 0.964 178 N HN 0.653 nan 8.380 nan 0.000 0.447 179 S N -1.380 114.398 115.700 0.129 0.000 2.575 179 S HA 0.232 4.703 4.470 0.002 0.000 0.215 179 S C 0.452 175.217 174.600 0.275 0.000 0.966 179 S CA -0.278 58.044 58.200 0.203 0.000 0.911 179 S CB -0.090 63.256 63.200 0.242 0.000 0.780 179 S HN 0.131 nan 8.310 nan 0.000 0.514 180 M N 1.712 121.466 119.600 0.257 0.000 2.465 180 M HA 0.660 5.141 4.480 0.002 0.000 0.316 180 M C -1.212 175.308 176.300 0.367 0.000 1.121 180 M CA -0.967 54.510 55.300 0.295 0.000 0.934 180 M CB 2.279 35.017 32.600 0.230 0.000 1.692 180 M HN 0.343 nan 8.290 nan 0.000 0.444 181 F N -0.130 119.862 119.950 0.070 0.000 2.662 181 F HA 0.809 5.337 4.527 0.002 0.000 0.312 181 F C -1.677 174.162 175.800 0.065 0.000 1.113 181 F CA -1.748 56.285 58.000 0.056 0.000 0.951 181 F CB 0.671 39.702 39.000 0.052 0.000 1.344 181 F HN 0.494 nan 8.300 nan 0.000 0.462 182 c N 1.670 120.233 118.600 -0.062 0.000 2.376 182 c HA 0.835 5.406 4.570 0.002 0.000 0.335 182 c C -0.300 173.665 174.090 -0.209 0.000 1.229 182 c CA -0.719 55.527 56.329 -0.139 0.000 1.867 182 c CB 1.040 43.531 42.510 -0.031 0.000 2.319 182 c HN 0.657 nan 8.230 nan 0.000 0.515 183 V N 3.556 123.356 119.914 -0.190 0.000 2.380 183 V HA 0.370 4.491 4.120 0.002 0.000 0.272 183 V C -0.966 175.015 176.094 -0.187 0.000 1.011 183 V CA -0.180 61.949 62.300 -0.286 0.000 0.826 183 V CB -0.052 31.417 31.823 -0.589 0.000 1.040 183 V HN 0.717 nan 8.190 nan 0.000 0.441 184 F N 3.379 123.338 119.950 0.014 0.000 2.444 184 F HA 0.508 5.036 4.527 0.002 0.000 0.342 184 F C 1.140 176.949 175.800 0.014 0.000 1.121 184 F CA -0.739 57.270 58.000 0.014 0.000 0.997 184 F CB 1.912 40.924 39.000 0.019 0.000 1.130 184 F HN 0.226 nan 8.300 nan 0.000 0.454 185 L N 2.368 123.676 121.223 0.141 0.000 2.291 185 L HA -0.105 4.236 4.340 0.002 0.000 0.214 185 L C 2.332 179.259 176.870 0.096 0.000 1.120 185 L CA 0.854 55.743 54.840 0.081 0.000 0.799 185 L CB -0.317 41.765 42.059 0.038 0.000 0.925 185 L HN 0.699 nan 8.230 nan 0.000 0.446 186 E N 1.198 121.476 120.200 0.130 0.000 2.427 186 E HA -0.004 4.347 4.350 0.002 0.000 0.196 186 E C 0.799 177.448 176.600 0.081 0.000 1.028 186 E CA 0.763 57.215 56.400 0.086 0.000 0.864 186 E CB 0.015 29.754 29.700 0.066 0.000 0.813 186 E HN 0.280 nan 8.360 nan 0.000 0.514 187 G N 1.919 110.797 108.800 0.129 0.000 3.399 187 G HA2 -0.225 3.736 3.960 0.002 0.000 0.685 187 G HA3 -0.225 3.736 3.960 0.002 0.000 0.685 187 G C -0.750 174.186 174.900 0.061 0.000 0.952 187 G CA -0.052 45.123 45.100 0.125 0.000 0.793 187 G HN 0.242 nan 8.290 nan 0.000 0.492 188 K N 0.598 121.005 120.400 0.013 0.000 7.076 188 K HA -0.001 4.320 4.320 0.002 0.000 0.747 188 K C -0.593 176.113 176.600 0.177 0.000 2.505 188 K CA 1.229 57.533 56.287 0.027 0.000 1.814 188 K CB -0.224 32.162 32.500 -0.191 0.000 2.142 188 K HN 1.085 nan 8.250 nan 0.000 0.274 189 D N -0.171 120.306 120.400 0.128 0.000 2.807 189 D HA 0.200 4.841 4.640 0.002 0.000 0.279 189 D C -1.095 175.253 176.300 0.081 0.000 1.247 189 D CA 0.159 54.236 54.000 0.128 0.000 0.749 189 D CB 1.368 42.226 40.800 0.098 0.000 1.264 189 D HN 0.363 nan 8.370 nan 0.000 0.421 190 S N -0.367 115.387 115.700 0.091 0.000 2.652 190 S HA 0.780 5.251 4.470 0.002 0.000 0.270 190 S C 0.058 174.668 174.600 0.017 0.000 1.243 190 S CA -0.395 57.843 58.200 0.063 0.000 0.999 190 S CB 1.540 64.817 63.200 0.128 0.000 0.973 190 S HN 0.666 nan 8.310 nan 0.000 0.544 191 c N 0.271 118.884 118.600 0.022 0.000 3.316 191 c HA 0.532 5.103 4.570 0.002 0.000 0.360 191 c C -1.256 172.876 174.090 0.071 0.000 1.560 191 c CA -0.502 55.837 56.329 0.017 0.000 1.229 191 c CB 1.033 43.533 42.510 -0.016 0.000 1.823 191 c HN 1.036 nan 8.230 nan 0.000 0.440 192 Q N 0.973 120.836 119.800 0.105 0.000 2.315 192 Q HA 0.365 4.706 4.340 0.002 0.000 0.289 192 Q C 0.749 176.939 176.000 0.317 0.000 1.044 192 Q CA 1.325 57.257 55.803 0.215 0.000 0.920 192 Q CB 0.118 29.020 28.738 0.273 0.000 1.214 192 Q HN 0.637 nan 8.270 nan 0.000 0.392 193 R N 1.412 122.090 120.500 0.297 0.000 3.489 193 R HA -0.201 4.140 4.340 0.002 0.000 0.489 193 R C -0.217 176.214 176.300 0.218 0.000 0.770 193 R CA 1.112 57.383 56.100 0.285 0.000 1.404 193 R CB -0.895 29.643 30.300 0.397 0.000 2.091 193 R HN 0.738 nan 8.270 nan 0.000 0.456 194 D N 0.337 120.838 120.400 0.169 0.000 2.333 194 D HA 0.157 4.798 4.640 0.002 0.000 0.208 194 D C 0.730 177.097 176.300 0.112 0.000 0.984 194 D CA 1.016 55.087 54.000 0.119 0.000 0.873 194 D CB 0.024 40.874 40.800 0.083 0.000 0.935 194 D HN 0.487 nan 8.370 nan 0.000 0.521 195 A N -0.112 122.788 122.820 0.133 0.000 2.561 195 A HA 0.372 4.693 4.320 0.002 0.000 0.234 195 A C 1.615 179.213 177.584 0.025 0.000 1.055 195 A CA 1.007 53.112 52.037 0.113 0.000 0.756 195 A CB -0.022 19.096 19.000 0.197 0.000 0.986 195 A HN 0.379 nan 8.150 nan 0.000 0.505 196 G N 1.168 109.970 108.800 0.003 0.000 2.217 196 G HA2 -0.012 3.949 3.960 0.002 0.000 0.246 196 G HA3 -0.012 3.949 3.960 0.002 0.000 0.246 196 G C 0.991 175.918 174.900 0.044 0.000 0.990 196 G CA 0.563 45.653 45.100 -0.017 0.000 0.627 196 G HN 1.993 nan 8.290 nan 0.000 0.522 197 G N 0.573 109.415 108.800 0.071 0.000 2.580 197 G HA2 0.653 4.614 3.960 0.002 0.000 0.278 197 G HA3 0.653 4.614 3.960 0.002 0.000 0.278 197 G C -2.237 172.725 174.900 0.104 0.000 1.212 197 G CA -0.486 44.664 45.100 0.084 0.000 0.939 197 G HN 0.307 nan 8.290 nan 0.000 0.513 198 P HA 0.348 nan 4.420 nan 0.000 0.286 198 P C -0.868 176.459 177.300 0.045 0.000 1.261 198 P CA -0.434 62.730 63.100 0.105 0.000 0.821 198 P CB 2.012 33.835 31.700 0.204 0.000 1.013 199 V N 3.661 123.577 119.914 0.004 0.000 2.376 199 V HA 0.254 4.375 4.120 0.002 0.000 0.287 199 V C 0.166 176.239 176.094 -0.035 0.000 1.015 199 V CA -0.612 61.637 62.300 -0.085 0.000 0.834 199 V CB 1.831 33.509 31.823 -0.241 0.000 1.001 199 V HN 0.270 nan 8.190 nan 0.000 0.428 200 V N 4.246 124.134 119.914 -0.043 0.000 2.448 200 V HA 0.524 4.645 4.120 0.002 0.000 0.295 200 V C -0.405 175.665 176.094 -0.040 0.000 1.025 200 V CA -0.339 61.920 62.300 -0.068 0.000 0.859 200 V CB 1.888 33.640 31.823 -0.118 0.000 0.988 200 V HN 0.984 nan 8.190 nan 0.000 0.431 201 c N 3.302 121.878 118.600 -0.040 0.000 2.397 201 c HA 0.431 5.002 4.570 0.002 0.000 0.325 201 c C 0.515 174.585 174.090 -0.033 0.000 1.201 201 c CA -1.429 54.883 56.329 -0.027 0.000 1.377 201 c CB 0.179 42.677 42.510 -0.021 0.000 2.038 201 c HN 1.065 nan 8.230 nan 0.000 0.457 202 N N 1.838 120.525 118.700 -0.022 0.000 2.686 202 N HA -0.137 4.604 4.740 0.002 0.000 0.261 202 N C 1.092 176.584 175.510 -0.031 0.000 1.001 202 N CA 1.032 54.070 53.050 -0.021 0.000 0.764 202 N CB -0.842 37.632 38.487 -0.023 0.000 0.898 202 N HN 1.591 nan 8.380 nan 0.000 0.544 203 G N -1.413 107.363 108.800 -0.040 0.000 2.175 203 G HA2 -0.376 3.585 3.960 0.002 0.000 0.265 203 G HA3 -0.376 3.585 3.960 0.002 0.000 0.265 203 G C 0.067 174.904 174.900 -0.104 0.000 0.979 203 G CA 1.085 46.145 45.100 -0.067 0.000 0.663 203 G HN 0.586 nan 8.290 nan 0.000 0.533 210 Q N 2.085 121.916 119.800 0.051 0.000 2.373 210 Q HA 0.495 4.836 4.340 0.002 0.000 0.210 210 Q C 0.633 176.775 176.000 0.236 0.000 0.913 210 Q CA 0.907 56.760 55.803 0.084 0.000 0.911 210 Q CB 1.500 30.270 28.738 0.053 0.000 1.040 210 Q HN 0.756 nan 8.270 nan 0.000 0.521 211 G N -0.457 108.505 108.800 0.270 0.000 2.672 211 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 211 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 211 G C -1.514 173.524 174.900 0.230 0.000 1.375 211 G CA -0.386 44.938 45.100 0.373 0.000 0.890 211 G HN -0.082 nan 8.290 nan 0.000 0.476 212 V N 0.840 120.918 119.914 0.273 0.000 2.487 212 V HA 0.344 4.465 4.120 0.002 0.000 0.298 212 V C 0.389 176.654 176.094 0.286 0.000 1.028 212 V CA -0.779 61.647 62.300 0.209 0.000 0.860 212 V CB 1.538 33.435 31.823 0.125 0.000 0.991 212 V HN 0.636 nan 8.190 nan 0.000 0.427 213 V N 4.082 124.166 119.914 0.284 0.000 2.584 213 V HA 0.072 4.193 4.120 0.002 0.000 0.303 213 V C 1.062 177.202 176.094 0.077 0.000 1.035 213 V CA 1.364 63.786 62.300 0.202 0.000 1.172 213 V CB 0.738 32.670 31.823 0.181 0.000 0.896 213 V HN 1.096 nan 8.190 nan 0.000 0.486 214 S N 4.859 120.512 115.700 -0.078 0.000 3.414 214 S HA 0.407 4.878 4.470 0.002 0.000 0.193 214 S C -0.186 174.531 174.600 0.195 0.000 0.825 214 S CA 0.029 58.326 58.200 0.163 0.000 0.837 214 S CB 0.606 63.911 63.200 0.174 0.000 0.940 214 S HN 0.884 nan 8.310 nan 0.000 0.639 215 W N 0.303 121.462 121.300 -0.236 0.000 2.988 215 W HA 0.670 5.332 4.660 0.002 0.000 0.355 215 W C -0.594 175.742 176.519 -0.305 0.000 1.233 215 W CA -0.546 56.656 57.345 -0.239 0.000 1.176 215 W CB 0.441 29.769 29.460 -0.220 0.000 1.477 215 W HN 0.696 nan 8.180 nan 0.000 0.582 216 G N 0.340 109.142 108.800 0.004 0.000 2.489 216 G HA2 0.439 4.400 3.960 0.002 0.000 0.291 216 G HA3 0.439 4.400 3.960 0.002 0.000 0.291 216 G C -1.956 173.074 174.900 0.216 0.000 1.487 216 G CA -0.894 44.124 45.100 -0.135 0.000 0.795 216 G HN 0.678 nan 8.290 nan 0.000 0.513 220 c N -0.237 118.097 118.600 -0.443 0.000 3.290 220 c HA 0.727 5.298 4.570 0.002 0.000 0.206 220 c C -1.466 172.676 174.090 0.087 0.000 1.639 220 c CA -0.756 55.500 56.329 -0.121 0.000 1.408 220 c CB -1.916 40.574 42.510 -0.033 0.000 2.197 220 c HN 0.516 nan 8.230 nan 0.000 0.508 221 W N 0.977 122.311 121.300 0.058 0.000 3.851 221 W HA 0.194 4.855 4.660 0.002 0.000 0.282 221 W C -0.687 175.851 176.519 0.032 0.000 1.149 221 W CA -1.589 55.784 57.345 0.047 0.000 1.131 221 W CB -0.154 29.346 29.460 0.067 0.000 1.228 221 W HN 0.449 nan 8.180 nan 0.000 0.569 222 K N 3.449 123.973 120.400 0.205 0.000 2.451 222 K HA 0.251 4.572 4.320 0.002 0.000 0.280 222 K C 0.767 177.425 176.600 0.097 0.000 1.020 222 K CA 0.892 57.248 56.287 0.113 0.000 1.008 222 K CB 0.346 32.874 32.500 0.048 0.000 0.917 222 K HN 0.417 nan 8.250 nan 0.000 0.478 223 N N 1.501 120.231 118.700 0.049 0.000 2.878 223 N HA -0.140 4.601 4.740 0.002 0.000 0.247 223 N C -1.112 174.315 175.510 -0.137 0.000 1.021 223 N CA 0.886 53.919 53.050 -0.030 0.000 0.873 223 N CB -0.533 37.934 38.487 -0.033 0.000 1.128 223 N HN 0.709 nan 8.380 nan 0.000 0.571 224 R N -0.360 120.106 120.500 -0.057 0.000 2.681 224 R HA 0.332 4.673 4.340 0.002 0.000 0.277 224 R C -2.522 173.792 176.300 0.024 0.000 1.563 224 R CA -1.309 54.694 56.100 -0.160 0.000 1.673 224 R CB 0.901 31.260 30.300 0.097 0.000 1.258 224 R HN 0.132 nan 8.270 nan 0.000 0.650 225 P HA 0.062 nan 4.420 nan 0.000 0.272 225 P C 0.686 178.002 177.300 0.026 0.000 1.230 225 P CA -0.067 63.065 63.100 0.053 0.000 0.788 225 P CB 0.691 32.400 31.700 0.015 0.000 0.949 226 G N 0.248 109.026 108.800 -0.037 0.000 2.554 226 G HA2 0.376 4.337 3.960 0.002 0.000 0.238 226 G HA3 0.376 4.337 3.960 0.002 0.000 0.238 226 G C -0.691 173.852 174.900 -0.594 0.000 1.259 226 G CA -0.287 44.616 45.100 -0.328 0.000 0.843 226 G HN 0.364 nan 8.290 nan 0.000 0.582 227 V N 1.424 120.667 119.914 -1.119 0.000 2.513 227 V HA 0.547 4.668 4.120 0.002 0.000 0.299 227 V C -0.940 174.449 176.094 -1.176 0.000 1.035 227 V CA -0.551 61.053 62.300 -1.160 0.000 0.889 227 V CB 1.171 31.871 31.823 -1.872 0.000 0.988 227 V HN 0.657 nan 8.190 nan 0.000 0.440 228 Y N 0.523 120.569 120.300 -0.423 0.000 2.524 228 Y HA 0.511 5.063 4.550 0.002 0.000 0.347 228 Y C 0.484 176.409 175.900 0.042 0.000 1.005 228 Y CA -0.843 57.109 58.100 -0.246 0.000 1.025 228 Y CB 2.221 40.375 38.460 -0.510 0.000 1.275 228 Y HN 0.498 nan 8.280 nan 0.000 0.460 229 T N 2.451 117.187 114.554 0.304 0.000 2.780 229 T HA 0.163 4.514 4.350 0.002 0.000 0.294 229 T C -0.151 174.842 174.700 0.489 0.000 0.949 229 T CA -0.781 61.524 62.100 0.341 0.000 1.074 229 T CB 0.321 69.288 68.868 0.165 0.000 0.910 229 T HN 0.349 nan 8.240 nan 0.000 0.501 230 K N 3.858 124.547 120.400 0.482 0.000 2.228 230 K HA 0.160 4.481 4.320 0.002 0.000 0.284 230 K C 1.133 177.929 176.600 0.326 0.000 1.088 230 K CA -0.283 56.158 56.287 0.257 0.000 0.941 230 K CB -0.055 32.476 32.500 0.052 0.000 1.158 230 K HN 0.382 nan 8.250 nan 0.000 0.438 231 V N 4.422 124.512 119.914 0.294 0.000 2.392 231 V HA -0.303 3.818 4.120 0.002 0.000 0.249 231 V C 1.743 178.007 176.094 0.283 0.000 1.059 231 V CA 1.653 64.144 62.300 0.318 0.000 1.051 231 V CB -0.850 31.100 31.823 0.212 0.000 0.658 231 V HN 0.782 nan 8.190 nan 0.000 0.455 232 Y N 2.352 122.677 120.300 0.042 0.000 2.193 232 Y HA -0.288 4.263 4.550 0.002 0.000 0.285 232 Y C 2.334 178.204 175.900 -0.050 0.000 1.166 232 Y CA 2.064 60.149 58.100 -0.025 0.000 1.181 232 Y CB -0.465 37.934 38.460 -0.102 0.000 0.976 232 Y HN 0.345 nan 8.280 nan 0.000 0.520 233 N N -0.898 117.698 118.700 -0.174 0.000 2.364 233 N HA -0.178 4.563 4.740 0.002 0.000 0.183 233 N C 0.740 175.864 175.510 -0.643 0.000 1.022 233 N CA 1.501 54.261 53.050 -0.482 0.000 0.883 233 N CB -0.528 37.624 38.487 -0.559 0.000 0.965 233 N HN 0.525 nan 8.380 nan 0.000 0.438 234 Y N -0.788 119.499 120.300 -0.021 0.000 2.485 234 Y HA 0.245 4.796 4.550 0.002 0.000 0.260 234 Y C 1.813 177.794 175.900 0.135 0.000 1.173 234 Y CA -0.321 57.857 58.100 0.129 0.000 1.252 234 Y CB 0.080 38.676 38.460 0.227 0.000 1.123 234 Y HN -0.195 nan 8.280 nan 0.000 0.524 235 V N 0.035 119.982 119.914 0.055 0.000 2.332 235 V HA -0.300 3.821 4.120 0.002 0.000 0.248 235 V C 1.707 177.805 176.094 0.007 0.000 1.055 235 V CA 2.188 64.497 62.300 0.014 0.000 1.038 235 V CB -0.289 31.484 31.823 -0.084 0.000 0.651 235 V HN 0.340 nan 8.190 nan 0.000 0.450 236 D N -1.262 119.137 120.400 -0.003 0.000 2.092 236 D HA -0.222 4.419 4.640 0.002 0.000 0.193 236 D C 1.645 177.987 176.300 0.071 0.000 0.994 236 D CA 1.549 55.556 54.000 0.012 0.000 0.828 236 D CB -0.343 40.463 40.800 0.011 0.000 0.963 236 D HN 0.609 nan 8.370 nan 0.000 0.450 237 W N 1.471 122.779 121.300 0.013 0.000 2.335 237 W HA -0.162 4.499 4.660 0.002 0.000 0.311 237 W C 2.077 178.593 176.519 -0.004 0.000 1.213 237 W CA 1.423 58.802 57.345 0.056 0.000 1.274 237 W CB -0.606 28.995 29.460 0.235 0.000 1.148 237 W HN -0.061 nan 8.180 nan 0.000 0.498 238 I N 0.752 121.251 120.570 -0.118 0.000 2.118 238 I HA -0.398 3.774 4.170 0.002 0.000 0.241 238 I C 2.473 178.308 176.117 -0.471 0.000 1.070 238 I CA 2.024 63.075 61.300 -0.414 0.000 1.327 238 I CB -0.707 37.236 38.000 -0.095 0.000 1.034 238 I HN -0.025 nan 8.210 nan 0.000 0.405 239 K N 0.413 120.648 120.400 -0.274 0.000 2.025 239 K HA -0.177 4.144 4.320 0.002 0.000 0.207 239 K C 1.785 178.222 176.600 -0.271 0.000 1.049 239 K CA 1.597 57.735 56.287 -0.249 0.000 0.933 239 K CB -0.216 32.199 32.500 -0.140 0.000 0.714 239 K HN 0.245 nan 8.250 nan 0.000 0.438 240 D N 0.139 120.396 120.400 -0.239 0.000 2.133 240 D HA -0.145 4.496 4.640 0.002 0.000 0.195 240 D C 1.828 177.939 176.300 -0.314 0.000 0.997 240 D CA 1.440 55.309 54.000 -0.218 0.000 0.840 240 D CB -0.343 40.367 40.800 -0.149 0.000 0.947 240 D HN 0.165 nan 8.370 nan 0.000 0.452 241 T N 0.582 114.815 114.554 -0.534 0.000 2.809 241 T HA 0.027 4.378 4.350 0.002 0.000 0.260 241 T C 2.236 176.560 174.700 -0.628 0.000 1.039 241 T CA 0.249 61.977 62.100 -0.620 0.000 1.141 241 T CB -0.072 68.172 68.868 -1.040 0.000 0.869 241 T HN 0.101 nan 8.240 nan 0.000 0.437 242 I N 1.642 121.682 120.570 -0.883 0.000 2.069 242 I HA -0.253 3.918 4.170 0.002 0.000 0.237 242 I C 2.963 178.896 176.117 -0.308 0.000 1.053 242 I CA 1.364 62.107 61.300 -0.928 0.000 1.311 242 I CB -0.669 36.767 38.000 -0.941 0.000 1.030 242 I HN 0.188 nan 8.210 nan 0.000 0.398 243 A N 0.835 123.504 122.820 -0.250 0.000 1.909 243 A HA -0.358 3.963 4.320 0.002 0.000 0.221 243 A C 2.440 179.982 177.584 -0.069 0.000 1.223 243 A CA 2.754 54.718 52.037 -0.121 0.000 0.658 243 A CB -1.240 17.686 19.000 -0.124 0.000 0.831 243 A HN 0.538 nan 8.150 nan 0.000 0.462 244 A N -1.486 121.276 122.820 -0.096 0.000 2.121 244 A HA -0.078 4.243 4.320 0.002 0.000 0.218 244 A C 1.642 179.241 177.584 0.025 0.000 1.154 244 A CA 1.417 53.429 52.037 -0.041 0.000 0.679 244 A CB -0.350 18.613 19.000 -0.062 0.000 0.795 244 A HN 0.651 nan 8.150 nan 0.000 0.458 245 N N -0.833 117.915 118.700 0.081 0.000 2.170 245 N HA 0.132 4.873 4.740 0.002 0.000 0.222 245 N C -0.478 175.188 175.510 0.259 0.000 1.218 245 N CA 0.117 53.294 53.050 0.211 0.000 0.889 245 N CB 0.801 39.521 38.487 0.389 0.000 1.083 245 N HN 0.279 nan 8.380 nan 0.000 0.520 246 S N 0.000 115.824 115.700 0.207 0.000 2.498 246 S HA 0.000 4.471 4.470 0.002 0.000 0.327 246 S CA 0.000 58.312 58.200 0.187 0.000 1.107 246 S CB 0.000 63.354 63.200 0.256 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517