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 2z0n_1_A DATA FIRST_RESID 13 DATA SEQUENCE LEDSPQTRSL LGVFEEDATA ISNYXNQLYQ AXHRIYDAQN ELSAATHLTS DATA SEQUENCE KLLKEYEKQX XXXXXXXEVX SSTLQQFSKV IDELSSCHAV LSTQLADAXX DATA SEQUENCE FPITQFKERD LKEILTLKEV FQIASNDHDA AINRYSRLSK KRENDKVKYE DATA SEQUENCE VTEDVYTSRK KQHQTXXHYF CALNTLQYKK KIALLEPLLG YXQAQISFFK DATA SEQUENCE XGSENLNEQL EEFLANIGTS VQNVRREXDS DIETXQQTIE DLE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.838 176.870 -0.053 0.000 1.165 13 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 13 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 14 E N 0.123 120.300 120.200 -0.037 0.000 2.150 14 E HA -0.041 4.312 4.350 0.004 0.000 0.193 14 E C -0.109 176.464 176.600 -0.045 0.000 0.985 14 E CA 1.653 58.031 56.400 -0.037 0.000 0.814 14 E CB 0.257 29.941 29.700 -0.027 0.000 0.752 14 E HN 0.776 nan 8.360 nan 0.000 0.466 15 D N -2.813 117.559 120.400 -0.047 0.000 2.610 15 D HA 0.143 4.785 4.640 0.004 0.000 0.271 15 D C 0.400 176.675 176.300 -0.042 0.000 1.174 15 D CA -0.592 53.383 54.000 -0.042 0.000 0.949 15 D CB 0.679 41.459 40.800 -0.034 0.000 1.430 15 D HN -0.203 nan 8.370 nan 0.000 0.467 16 S N -0.734 114.957 115.700 -0.014 0.000 2.359 16 S HA -0.040 4.432 4.470 0.004 0.000 0.224 16 S C -0.951 173.639 174.600 -0.018 0.000 1.035 16 S CA 1.704 59.907 58.200 0.005 0.000 1.018 16 S CB -1.060 62.168 63.200 0.047 0.000 0.876 16 S HN 0.466 nan 8.310 nan 0.000 0.448 17 P HA -0.122 nan 4.420 nan 0.000 0.214 17 P C 1.642 178.941 177.300 -0.002 0.000 1.163 17 P CA 1.359 64.462 63.100 0.005 0.000 0.889 17 P CB -0.143 31.561 31.700 0.007 0.000 0.790 18 Q N -1.117 118.675 119.800 -0.014 0.000 2.050 18 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 18 Q C 2.096 178.076 176.000 -0.033 0.000 0.980 18 Q CA 1.899 57.695 55.803 -0.011 0.000 0.840 18 Q CB -1.248 27.480 28.738 -0.016 0.000 0.898 18 Q HN 0.299 nan 8.270 nan 0.000 0.424 19 T N 0.986 115.471 114.554 -0.116 0.000 2.746 19 T HA -0.155 4.197 4.350 0.004 0.000 0.267 19 T C 1.807 176.389 174.700 -0.197 0.000 1.039 19 T CA 1.286 63.217 62.100 -0.282 0.000 1.142 19 T CB -0.191 68.392 68.868 -0.474 0.000 0.866 19 T HN 0.263 nan 8.240 nan 0.000 0.444 20 R N 0.660 121.097 120.500 -0.105 0.000 2.081 20 R HA -0.092 4.251 4.340 0.004 0.000 0.235 20 R C 2.777 179.118 176.300 0.067 0.000 1.131 20 R CA 1.602 57.697 56.100 -0.008 0.000 0.960 20 R CB -0.435 29.890 30.300 0.042 0.000 0.856 20 R HN 0.293 nan 8.270 nan 0.000 0.436 21 S N 0.226 115.962 115.700 0.059 0.000 2.356 21 S HA -0.131 4.341 4.470 0.004 0.000 0.223 21 S C 1.831 176.514 174.600 0.138 0.000 1.032 21 S CA 1.130 59.383 58.200 0.088 0.000 1.005 21 S CB -0.235 63.005 63.200 0.066 0.000 0.867 21 S HN 0.332 nan 8.310 nan 0.000 0.449 22 L N 1.452 122.782 121.223 0.178 0.000 2.093 22 L HA 0.097 4.439 4.340 0.004 0.000 0.208 22 L C 2.164 179.291 176.870 0.430 0.000 1.085 22 L CA 1.402 56.433 54.840 0.318 0.000 0.755 22 L CB -0.833 41.452 42.059 0.376 0.000 0.904 22 L HN 0.455 nan 8.230 nan 0.000 0.435 23 L N -0.503 120.957 121.223 0.395 0.000 2.043 23 L HA -0.112 4.231 4.340 0.004 0.000 0.212 23 L C 2.313 179.293 176.870 0.184 0.000 1.075 23 L CA 2.137 57.156 54.840 0.298 0.000 0.752 23 L CB -1.248 40.918 42.059 0.179 0.000 0.891 23 L HN 0.291 nan 8.230 nan 0.000 0.432 24 G N -1.185 107.720 108.800 0.175 0.000 2.440 24 G HA2 -0.214 3.749 3.960 0.004 0.000 0.218 24 G HA3 -0.214 3.749 3.960 0.004 0.000 0.218 24 G C 1.495 176.463 174.900 0.113 0.000 1.154 24 G CA 1.084 46.271 45.100 0.144 0.000 0.767 24 G HN 0.347 nan 8.290 nan 0.000 0.552 25 V N 0.157 120.141 119.914 0.117 0.000 2.307 25 V HA -0.089 4.034 4.120 0.004 0.000 0.245 25 V C 2.467 178.544 176.094 -0.029 0.000 1.045 25 V CA 1.513 63.833 62.300 0.033 0.000 1.024 25 V CB -0.654 31.182 31.823 0.022 0.000 0.651 25 V HN 0.305 nan 8.190 nan 0.000 0.449 26 F N 0.622 120.514 119.950 -0.097 0.000 2.161 26 F HA -0.187 4.343 4.527 0.004 0.000 0.300 26 F C 2.523 178.240 175.800 -0.137 0.000 1.089 26 F CA 2.110 60.005 58.000 -0.175 0.000 1.282 26 F CB -0.283 38.510 39.000 -0.347 0.000 1.010 26 F HN 0.221 nan 8.300 nan 0.000 0.485 27 E N 0.438 120.682 120.200 0.075 0.000 2.072 27 E HA -0.206 4.147 4.350 0.004 0.000 0.191 27 E C 1.926 178.567 176.600 0.069 0.000 0.985 27 E CA 1.471 57.914 56.400 0.072 0.000 0.801 27 E CB -0.088 29.693 29.700 0.136 0.000 0.750 27 E HN 0.509 nan 8.360 nan 0.000 0.452 28 E N 0.422 120.649 120.200 0.046 0.000 2.072 28 E HA -0.202 4.150 4.350 0.004 0.000 0.191 28 E C 1.786 178.384 176.600 -0.004 0.000 0.985 28 E CA 1.296 57.712 56.400 0.026 0.000 0.801 28 E CB -0.119 29.587 29.700 0.010 0.000 0.750 28 E HN 0.281 nan 8.360 nan 0.000 0.452 29 D N 0.584 120.956 120.400 -0.048 0.000 2.144 29 D HA -0.090 4.552 4.640 0.004 0.000 0.200 29 D C 1.937 178.221 176.300 -0.026 0.000 0.978 29 D CA 1.303 55.255 54.000 -0.081 0.000 0.833 29 D CB -0.015 40.670 40.800 -0.192 0.000 0.961 29 D HN 0.151 nan 8.370 nan 0.000 0.470 30 A N -0.671 122.152 122.820 0.004 0.000 1.972 30 A HA -0.154 4.169 4.320 0.004 0.000 0.219 30 A C 2.314 179.936 177.584 0.064 0.000 1.169 30 A CA 2.040 54.107 52.037 0.050 0.000 0.635 30 A CB -0.908 18.130 19.000 0.064 0.000 0.810 30 A HN 0.295 nan 8.150 nan 0.000 0.446 31 T N 0.022 114.609 114.554 0.056 0.000 2.777 31 T HA 0.052 4.405 4.350 0.004 0.000 0.266 31 T C 2.223 176.958 174.700 0.058 0.000 1.040 31 T CA 1.382 63.517 62.100 0.058 0.000 1.141 31 T CB -0.345 68.554 68.868 0.053 0.000 0.868 31 T HN 0.584 nan 8.240 nan 0.000 0.444 32 A N 1.023 123.869 122.820 0.043 0.000 1.930 32 A HA 0.046 4.368 4.320 0.004 0.000 0.217 32 A C 2.266 179.901 177.584 0.084 0.000 1.175 32 A CA 0.966 53.030 52.037 0.045 0.000 0.627 32 A CB -0.708 18.294 19.000 0.003 0.000 0.815 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 I N -0.674 119.947 120.570 0.085 0.000 2.179 33 I HA -0.231 3.941 4.170 0.004 0.000 0.242 33 I C 2.875 179.124 176.117 0.221 0.000 1.088 33 I CA 1.583 62.972 61.300 0.147 0.000 1.357 33 I CB -0.233 37.864 38.000 0.162 0.000 1.051 33 I HN 0.439 nan 8.210 nan 0.000 0.409 34 S N 1.052 116.854 115.700 0.171 0.000 2.368 34 S HA -0.194 4.279 4.470 0.004 0.000 0.225 34 S C 1.865 176.541 174.600 0.128 0.000 1.030 34 S CA 1.722 60.009 58.200 0.145 0.000 0.999 34 S CB -0.297 62.946 63.200 0.071 0.000 0.844 34 S HN 0.408 nan 8.310 nan 0.000 0.459 35 N N -0.161 118.609 118.700 0.117 0.000 2.142 35 N HA -0.033 4.709 4.740 0.004 0.000 0.186 35 N C 0.822 176.413 175.510 0.135 0.000 1.023 35 N CA 0.758 53.870 53.050 0.102 0.000 0.852 35 N CB -0.633 37.910 38.487 0.094 0.000 0.998 35 N HN 0.549 nan 8.380 nan 0.000 0.424 39 Q N 1.056 120.831 119.800 -0.040 0.000 2.084 39 Q HA -0.039 4.304 4.340 0.004 0.000 0.202 39 Q C 1.985 177.895 176.000 -0.150 0.000 0.978 39 Q CA 1.323 57.065 55.803 -0.100 0.000 0.844 39 Q CB 0.084 28.713 28.738 -0.182 0.000 0.898 39 Q HN 0.191 nan 8.270 nan 0.000 0.426 40 L N -0.109 120.964 121.223 -0.250 0.000 2.027 40 L HA -0.193 4.149 4.340 0.004 0.000 0.206 40 L C 2.214 179.038 176.870 -0.077 0.000 1.074 40 L CA 1.731 56.435 54.840 -0.227 0.000 0.745 40 L CB -0.816 41.084 42.059 -0.267 0.000 0.898 40 L HN 0.203 nan 8.230 nan 0.000 0.433 41 Y N 0.389 120.640 120.300 -0.082 0.000 2.102 41 Y HA -0.375 4.176 4.550 0.002 0.000 0.280 41 Y C 2.555 178.461 175.900 0.010 0.000 1.178 41 Y CA 2.453 60.542 58.100 -0.019 0.000 1.146 41 Y CB -0.367 38.095 38.460 0.003 0.000 0.968 41 Y HN 0.395 nan 8.280 nan 0.000 0.504 42 Q N 0.679 120.496 119.800 0.028 0.000 2.084 42 Q HA -0.050 4.293 4.340 0.004 0.000 0.202 42 Q C 1.445 177.405 176.000 -0.066 0.000 0.978 42 Q CA 0.727 56.511 55.803 -0.032 0.000 0.844 42 Q CB -0.416 28.351 28.738 0.049 0.000 0.898 42 Q HN 0.542 nan 8.270 nan 0.000 0.426 46 R N 0.853 121.390 120.500 0.062 0.000 2.092 46 R HA 0.061 4.404 4.340 0.004 0.000 0.231 46 R C 2.271 178.576 176.300 0.009 0.000 1.119 46 R CA 1.551 57.680 56.100 0.048 0.000 0.970 46 R CB 0.144 30.461 30.300 0.029 0.000 0.864 46 R HN 0.260 nan 8.270 nan 0.000 0.440 47 I N -0.268 120.306 120.570 0.006 0.000 2.179 47 I HA -0.320 3.853 4.170 0.004 0.000 0.242 47 I C 2.289 178.434 176.117 0.047 0.000 1.088 47 I CA 1.275 62.592 61.300 0.029 0.000 1.357 47 I CB -0.354 37.673 38.000 0.045 0.000 1.051 47 I HN 0.164 nan 8.210 nan 0.000 0.409 48 Y N 2.209 122.428 120.300 -0.135 0.000 2.097 48 Y HA -0.332 4.220 4.550 0.003 0.000 0.282 48 Y C 2.188 177.981 175.900 -0.178 0.000 1.152 48 Y CA 1.892 59.889 58.100 -0.173 0.000 1.136 48 Y CB -0.561 37.723 38.460 -0.293 0.000 0.975 48 Y HN 0.186 nan 8.280 nan 0.000 0.498 49 D N 0.210 120.457 120.400 -0.255 0.000 2.123 49 D HA -0.195 4.448 4.640 0.004 0.000 0.196 49 D C 2.306 178.489 176.300 -0.196 0.000 0.992 49 D CA 1.712 55.533 54.000 -0.297 0.000 0.833 49 D CB -0.677 40.056 40.800 -0.112 0.000 0.954 49 D HN 0.502 nan 8.370 nan 0.000 0.455 50 A N 0.486 123.240 122.820 -0.109 0.000 1.898 50 A HA -0.220 4.103 4.320 0.004 0.000 0.216 50 A C 2.158 179.680 177.584 -0.103 0.000 1.181 50 A CA 1.882 53.870 52.037 -0.081 0.000 0.620 50 A CB -0.628 18.351 19.000 -0.035 0.000 0.819 50 A HN 0.168 nan 8.150 nan 0.000 0.442 51 Q N 0.452 120.190 119.800 -0.105 0.000 2.119 51 Q HA -0.144 4.199 4.340 0.004 0.000 0.201 51 Q C 1.738 177.646 176.000 -0.153 0.000 0.972 51 Q CA 2.034 57.770 55.803 -0.111 0.000 0.847 51 Q CB -0.383 28.303 28.738 -0.087 0.000 0.903 51 Q HN 0.627 nan 8.270 nan 0.000 0.433 52 N N 0.369 118.930 118.700 -0.232 0.000 2.069 52 N HA -0.186 4.557 4.740 0.004 0.000 0.191 52 N C 1.569 176.977 175.510 -0.170 0.000 1.031 52 N CA 1.585 54.486 53.050 -0.249 0.000 0.852 52 N CB -0.405 37.831 38.487 -0.418 0.000 1.018 52 N HN 0.402 nan 8.380 nan 0.000 0.423 53 E N 0.822 120.928 120.200 -0.156 0.000 2.106 53 E HA -0.092 4.260 4.350 0.004 0.000 0.192 53 E C 1.877 178.411 176.600 -0.110 0.000 0.984 53 E CA 0.544 56.877 56.400 -0.112 0.000 0.806 53 E CB -0.427 29.218 29.700 -0.092 0.000 0.750 53 E HN 0.219 nan 8.360 nan 0.000 0.458 54 L N 0.214 121.355 121.223 -0.137 0.000 2.046 54 L HA -0.097 4.246 4.340 0.004 0.000 0.208 54 L C 2.174 178.907 176.870 -0.228 0.000 1.077 54 L CA 2.115 56.839 54.840 -0.194 0.000 0.747 54 L CB -0.839 41.078 42.059 -0.237 0.000 0.896 54 L HN 0.090 nan 8.230 nan 0.000 0.432 55 S N 0.101 115.697 115.700 -0.172 0.000 2.359 55 S HA -0.192 4.281 4.470 0.004 0.000 0.224 55 S C 2.109 176.692 174.600 -0.028 0.000 1.035 55 S CA 1.220 59.373 58.200 -0.077 0.000 1.018 55 S CB -0.815 62.372 63.200 -0.022 0.000 0.876 55 S HN 0.666 nan 8.310 nan 0.000 0.448 56 A N 1.640 124.435 122.820 -0.041 0.000 1.902 56 A HA 0.155 4.478 4.320 0.004 0.000 0.217 56 A C 2.377 179.976 177.584 0.025 0.000 1.181 56 A CA 1.670 53.710 52.037 0.005 0.000 0.623 56 A CB -1.105 17.880 19.000 -0.025 0.000 0.818 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 A N -1.122 121.684 122.820 -0.024 0.000 1.969 57 A HA -0.036 4.286 4.320 0.004 0.000 0.218 57 A C 2.261 179.832 177.584 -0.021 0.000 1.169 57 A CA 2.155 54.176 52.037 -0.026 0.000 0.635 57 A CB -1.065 17.905 19.000 -0.049 0.000 0.810 57 A HN 0.429 nan 8.150 nan 0.000 0.445 58 T N -1.485 113.050 114.554 -0.032 0.000 2.777 58 T HA -0.111 4.242 4.350 0.004 0.000 0.266 58 T C 1.899 176.626 174.700 0.046 0.000 1.040 58 T CA 1.752 63.846 62.100 -0.010 0.000 1.141 58 T CB -0.371 68.473 68.868 -0.040 0.000 0.868 58 T HN 0.766 nan 8.240 nan 0.000 0.444 59 H N 0.888 119.953 119.070 -0.009 0.000 2.357 59 H HA 0.070 4.628 4.556 0.004 0.000 0.301 59 H C 2.043 177.373 175.328 0.003 0.000 1.082 59 H CA 1.087 57.139 56.048 0.006 0.000 1.342 59 H CB -0.480 29.284 29.762 0.004 0.000 1.389 59 H HN 0.189 nan 8.280 nan 0.000 0.511 60 L N -0.029 121.183 121.223 -0.018 0.000 2.042 60 L HA -0.147 4.195 4.340 0.004 0.000 0.210 60 L C 2.103 178.927 176.870 -0.076 0.000 1.076 60 L CA 2.292 57.099 54.840 -0.056 0.000 0.749 60 L CB -1.008 41.048 42.059 -0.005 0.000 0.893 60 L HN 0.312 nan 8.230 nan 0.000 0.432 61 T N -1.322 113.199 114.554 -0.053 0.000 2.708 61 T HA -0.198 4.155 4.350 0.004 0.000 0.266 61 T C 2.061 176.728 174.700 -0.055 0.000 1.037 61 T CA 1.632 63.706 62.100 -0.044 0.000 1.146 61 T CB -0.477 68.373 68.868 -0.031 0.000 0.865 61 T HN 0.542 nan 8.240 nan 0.000 0.435 62 S N 0.895 116.549 115.700 -0.075 0.000 2.370 62 S HA -0.171 4.301 4.470 0.004 0.000 0.226 62 S C 2.097 176.632 174.600 -0.109 0.000 1.033 62 S CA 1.767 59.922 58.200 -0.074 0.000 1.011 62 S CB -0.321 62.828 63.200 -0.084 0.000 0.852 62 S HN 0.490 nan 8.310 nan 0.000 0.457 63 K N 0.293 120.575 120.400 -0.198 0.000 2.063 63 K HA -0.046 4.277 4.320 0.004 0.000 0.208 63 K C 2.216 178.781 176.600 -0.059 0.000 1.048 63 K CA 1.606 57.800 56.287 -0.155 0.000 0.928 63 K CB -0.346 32.042 32.500 -0.187 0.000 0.713 63 K HN 0.427 nan 8.250 nan 0.000 0.442 64 L N 0.859 122.056 121.223 -0.043 0.000 2.141 64 L HA -0.170 4.173 4.340 0.004 0.000 0.209 64 L C 2.218 179.107 176.870 0.032 0.000 1.094 64 L CA 0.880 55.719 54.840 -0.002 0.000 0.763 64 L CB -0.177 41.880 42.059 -0.003 0.000 0.908 64 L HN 0.301 nan 8.230 nan 0.000 0.437 65 L N -0.626 120.608 121.223 0.019 0.000 2.093 65 L HA -0.223 4.120 4.340 0.004 0.000 0.208 65 L C 2.510 179.424 176.870 0.073 0.000 1.085 65 L CA 1.258 56.123 54.840 0.042 0.000 0.755 65 L CB -0.426 41.647 42.059 0.023 0.000 0.904 65 L HN 0.190 nan 8.230 nan 0.000 0.435 66 K N 0.216 120.643 120.400 0.044 0.000 2.097 66 K HA -0.162 4.160 4.320 0.004 0.000 0.205 66 K C 1.773 178.417 176.600 0.073 0.000 1.050 66 K CA 1.165 57.482 56.287 0.050 0.000 0.938 66 K CB -0.098 32.412 32.500 0.016 0.000 0.718 66 K HN 0.331 nan 8.250 nan 0.000 0.442 67 E N -0.032 120.205 120.200 0.062 0.000 2.516 67 E HA -0.166 4.187 4.350 0.004 0.000 0.199 67 E C 1.307 177.960 176.600 0.088 0.000 1.069 67 E CA 0.215 56.648 56.400 0.056 0.000 0.876 67 E CB -0.057 29.660 29.700 0.028 0.000 0.843 67 E HN 0.323 nan 8.360 nan 0.000 0.530 68 Y N 2.087 122.388 120.300 0.001 0.000 2.114 68 Y HA -0.274 4.278 4.550 0.004 0.000 0.282 68 Y C 1.885 177.790 175.900 0.007 0.000 1.165 68 Y CA 1.825 59.928 58.100 0.005 0.000 1.148 68 Y CB 0.120 38.588 38.460 0.013 0.000 0.972 68 Y HN 0.014 nan 8.280 nan 0.000 0.504 69 E N 0.186 120.491 120.200 0.174 0.000 2.160 69 E HA -0.219 4.133 4.350 0.004 0.000 0.195 69 E C 1.183 177.767 176.600 -0.026 0.000 0.991 69 E CA 1.230 57.677 56.400 0.078 0.000 0.810 69 E CB -0.232 29.529 29.700 0.103 0.000 0.742 69 E HN 0.494 nan 8.360 nan 0.000 0.466 70 K N 1.924 122.308 120.400 -0.027 0.000 2.878 70 K HA 0.011 4.333 4.320 0.004 0.000 0.242 70 K C 0.261 176.809 176.600 -0.088 0.000 0.985 70 K CA -0.108 56.154 56.287 -0.042 0.000 1.168 70 K CB -0.167 32.320 32.500 -0.022 0.000 0.993 70 K HN 0.184 nan 8.250 nan 0.000 0.476 84 S N 1.183 116.913 115.700 0.051 0.000 2.383 84 S HA -0.080 4.393 4.470 0.004 0.000 0.227 84 S C 1.695 176.335 174.600 0.067 0.000 1.026 84 S CA 2.435 60.664 58.200 0.048 0.000 0.981 84 S CB -0.613 62.614 63.200 0.044 0.000 0.818 84 S HN 0.555 nan 8.310 nan 0.000 0.472 85 T N 2.763 117.376 114.554 0.097 0.000 2.777 85 T HA 0.113 4.465 4.350 0.004 0.000 0.266 85 T C 1.706 176.566 174.700 0.267 0.000 1.040 85 T CA 1.371 63.595 62.100 0.206 0.000 1.141 85 T CB -0.374 68.600 68.868 0.177 0.000 0.868 85 T HN 0.337 nan 8.240 nan 0.000 0.444 86 L N 0.952 122.258 121.223 0.138 0.000 2.131 86 L HA -0.113 4.230 4.340 0.004 0.000 0.210 86 L C 2.908 179.855 176.870 0.127 0.000 1.092 86 L CA 0.890 55.804 54.840 0.124 0.000 0.759 86 L CB -0.522 41.461 42.059 -0.126 0.000 0.903 86 L HN 0.204 nan 8.230 nan 0.000 0.435 87 Q N -0.242 119.601 119.800 0.070 0.000 2.119 87 Q HA -0.175 4.168 4.340 0.004 0.000 0.201 87 Q C 2.232 178.226 176.000 -0.010 0.000 0.972 87 Q CA 1.157 56.980 55.803 0.034 0.000 0.847 87 Q CB -0.293 28.455 28.738 0.016 0.000 0.903 87 Q HN 0.513 nan 8.270 nan 0.000 0.433 88 Q N -0.394 119.368 119.800 -0.063 0.000 2.079 88 Q HA -0.039 4.304 4.340 0.004 0.000 0.200 88 Q C 2.041 177.888 176.000 -0.256 0.000 0.974 88 Q CA 0.867 56.500 55.803 -0.284 0.000 0.840 88 Q CB -0.442 27.921 28.738 -0.625 0.000 0.898 88 Q HN 0.326 nan 8.270 nan 0.000 0.430 89 F N 0.959 120.888 119.950 -0.035 0.000 2.134 89 F HA -0.160 4.370 4.527 0.005 0.000 0.299 89 F C 2.730 178.523 175.800 -0.013 0.000 1.097 89 F CA 1.379 59.401 58.000 0.036 0.000 1.264 89 F CB -0.595 38.465 39.000 0.100 0.000 1.001 89 F HN 0.031 nan 8.300 nan 0.000 0.479 90 S N -0.402 115.400 115.700 0.170 0.000 2.402 90 S HA -0.209 4.264 4.470 0.004 0.000 0.229 90 S C 2.251 176.871 174.600 0.033 0.000 1.021 90 S CA 1.364 59.613 58.200 0.080 0.000 0.974 90 S CB -0.313 62.915 63.200 0.047 0.000 0.800 90 S HN 0.388 nan 8.310 nan 0.000 0.484 91 K N 0.458 120.854 120.400 -0.006 0.000 2.025 91 K HA -0.035 4.287 4.320 0.004 0.000 0.207 91 K C 1.969 178.552 176.600 -0.029 0.000 1.049 91 K CA 1.561 57.828 56.287 -0.034 0.000 0.933 91 K CB -0.353 32.097 32.500 -0.084 0.000 0.714 91 K HN 0.297 nan 8.250 nan 0.000 0.438 92 V N 1.947 121.833 119.914 -0.047 0.000 2.287 92 V HA -0.266 3.857 4.120 0.004 0.000 0.248 92 V C 2.323 178.439 176.094 0.037 0.000 1.053 92 V CA 1.818 64.103 62.300 -0.025 0.000 1.027 92 V CB -0.343 31.462 31.823 -0.030 0.000 0.646 92 V HN 0.330 nan 8.190 nan 0.000 0.447 93 I N 0.284 120.902 120.570 0.079 0.000 2.361 93 I HA -0.236 3.936 4.170 0.004 0.000 0.251 93 I C 2.232 178.397 176.117 0.080 0.000 1.133 93 I CA 1.903 63.257 61.300 0.091 0.000 1.413 93 I CB -0.383 37.674 38.000 0.095 0.000 1.073 93 I HN 0.382 nan 8.210 nan 0.000 0.424 94 D N 0.812 121.246 120.400 0.058 0.000 2.183 94 D HA -0.165 4.477 4.640 0.004 0.000 0.203 94 D C 2.049 178.398 176.300 0.082 0.000 0.969 94 D CA 1.104 55.151 54.000 0.078 0.000 0.842 94 D CB 0.158 40.990 40.800 0.054 0.000 0.957 94 D HN 0.265 nan 8.370 nan 0.000 0.484 95 E N -0.366 119.860 120.200 0.043 0.000 2.077 95 E HA -0.133 4.219 4.350 0.004 0.000 0.193 95 E C 2.200 178.818 176.600 0.029 0.000 0.989 95 E CA 0.720 57.133 56.400 0.022 0.000 0.800 95 E CB -0.014 29.679 29.700 -0.010 0.000 0.746 95 E HN 0.358 nan 8.360 nan 0.000 0.452 96 L N 0.724 121.976 121.223 0.048 0.000 2.093 96 L HA -0.153 4.189 4.340 0.004 0.000 0.208 96 L C 2.676 179.659 176.870 0.188 0.000 1.085 96 L CA 1.199 56.078 54.840 0.065 0.000 0.755 96 L CB -0.546 41.575 42.059 0.103 0.000 0.904 96 L HN 0.214 nan 8.230 nan 0.000 0.435 97 S N -1.218 114.606 115.700 0.206 0.000 2.399 97 S HA -0.163 4.309 4.470 0.004 0.000 0.231 97 S C 2.075 176.786 174.600 0.184 0.000 1.022 97 S CA 1.443 59.790 58.200 0.245 0.000 0.983 97 S CB -0.318 63.025 63.200 0.238 0.000 0.803 97 S HN 0.324 nan 8.310 nan 0.000 0.480 98 S N 0.944 116.716 115.700 0.120 0.000 2.368 98 S HA -0.073 4.400 4.470 0.004 0.000 0.224 98 S C 2.151 176.791 174.600 0.066 0.000 1.029 98 S CA 1.108 59.349 58.200 0.067 0.000 0.988 98 S CB -0.907 62.318 63.200 0.041 0.000 0.838 98 S HN 0.742 nan 8.310 nan 0.000 0.462 99 C N 1.283 120.617 119.300 0.058 0.000 2.393 99 C HA -0.120 4.343 4.460 0.004 0.000 0.276 99 C C 2.589 177.671 174.990 0.153 0.000 1.215 99 C CA 0.596 59.660 59.018 0.076 0.000 1.743 99 C CB -1.575 26.124 27.740 -0.068 0.000 2.044 99 C HN 0.610 nan 8.230 nan 0.000 0.464 100 H N 0.384 119.576 119.070 0.203 0.000 2.387 100 H HA -0.084 4.475 4.556 0.005 0.000 0.299 100 H C 2.406 177.710 175.328 -0.041 0.000 1.090 100 H CA 1.931 58.004 56.048 0.041 0.000 1.332 100 H CB -0.539 29.253 29.762 0.049 0.000 1.386 100 H HN 0.535 nan 8.280 nan 0.000 0.516 101 A N 0.411 123.294 122.820 0.104 0.000 1.929 101 A HA -0.055 4.268 4.320 0.004 0.000 0.216 101 A C 2.822 180.407 177.584 0.002 0.000 1.176 101 A CA 1.152 53.202 52.037 0.020 0.000 0.628 101 A CB -0.628 18.365 19.000 -0.011 0.000 0.816 101 A HN 0.200 nan 8.150 nan 0.000 0.444 102 V N -0.147 119.776 119.914 0.015 0.000 2.358 102 V HA -0.203 3.920 4.120 0.004 0.000 0.246 102 V C 2.484 178.572 176.094 -0.011 0.000 1.047 102 V CA 1.844 64.148 62.300 0.007 0.000 1.035 102 V CB -0.711 31.124 31.823 0.019 0.000 0.658 102 V HN 0.612 nan 8.190 nan 0.000 0.452 103 L N 0.260 121.459 121.223 -0.039 0.000 2.012 103 L HA -0.157 4.185 4.340 0.004 0.000 0.210 103 L C 2.529 179.347 176.870 -0.087 0.000 1.073 103 L CA 2.337 57.101 54.840 -0.127 0.000 0.748 103 L CB -0.863 40.960 42.059 -0.393 0.000 0.891 103 L HN 0.276 nan 8.230 nan 0.000 0.431 104 S N -0.722 114.938 115.700 -0.067 0.000 2.365 104 S HA -0.268 4.204 4.470 0.004 0.000 0.225 104 S C 1.921 176.546 174.600 0.042 0.000 1.039 104 S CA 2.084 60.268 58.200 -0.026 0.000 1.033 104 S CB -0.961 62.202 63.200 -0.061 0.000 0.887 104 S HN 0.837 nan 8.310 nan 0.000 0.447 105 T N 0.328 114.897 114.554 0.025 0.000 2.821 105 T HA -0.082 4.271 4.350 0.004 0.000 0.267 105 T C 1.720 176.453 174.700 0.054 0.000 1.046 105 T CA 1.070 63.199 62.100 0.048 0.000 1.139 105 T CB -0.423 68.457 68.868 0.021 0.000 0.871 105 T HN 0.410 nan 8.240 nan 0.000 0.454 106 Q N 0.541 120.360 119.800 0.030 0.000 2.119 106 Q HA 0.112 4.455 4.340 0.004 0.000 0.201 106 Q C 2.512 178.540 176.000 0.047 0.000 0.972 106 Q CA 1.104 56.924 55.803 0.029 0.000 0.847 106 Q CB -0.352 28.390 28.738 0.006 0.000 0.903 106 Q HN 0.519 nan 8.270 nan 0.000 0.433 107 L N 0.154 121.410 121.223 0.056 0.000 2.046 107 L HA -0.181 4.161 4.340 0.004 0.000 0.208 107 L C 2.532 179.459 176.870 0.094 0.000 1.077 107 L CA 0.994 55.892 54.840 0.096 0.000 0.747 107 L CB -0.688 41.456 42.059 0.141 0.000 0.896 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 A N 0.054 122.969 122.820 0.158 0.000 1.908 108 A HA -0.230 4.093 4.320 0.004 0.000 0.218 108 A C 1.871 179.479 177.584 0.041 0.000 1.181 108 A CA 2.144 54.215 52.037 0.057 0.000 0.627 108 A CB -0.425 18.736 19.000 0.268 0.000 0.818 108 A HN 0.387 nan 8.150 nan 0.000 0.445 109 D N -0.378 120.068 120.400 0.076 0.000 2.162 109 D HA 0.274 4.917 4.640 0.004 0.000 0.205 109 D C 1.197 177.585 176.300 0.147 0.000 0.964 109 D CA 1.171 55.222 54.000 0.086 0.000 0.847 109 D CB -0.337 40.487 40.800 0.040 0.000 0.988 109 D HN 0.450 nan 8.370 nan 0.000 0.480 114 P HA -0.085 nan 4.420 nan 0.000 0.215 114 P C 1.999 179.184 177.300 -0.192 0.000 1.157 114 P CA 2.242 65.091 63.100 -0.418 0.000 0.868 114 P CB 0.041 31.649 31.700 -0.153 0.000 0.788 115 I N -1.267 119.267 120.570 -0.059 0.000 2.546 115 I HA -0.148 4.024 4.170 0.004 0.000 0.255 115 I C 1.731 177.960 176.117 0.186 0.000 1.163 115 I CA 1.640 62.987 61.300 0.079 0.000 1.457 115 I CB -0.718 37.333 38.000 0.084 0.000 1.092 115 I HN -0.116 nan 8.210 nan 0.000 0.434 116 T N -0.020 114.618 114.554 0.140 0.000 2.737 116 T HA -0.228 4.124 4.350 0.004 0.000 0.265 116 T C 1.764 176.465 174.700 0.001 0.000 1.038 116 T CA 1.717 63.912 62.100 0.158 0.000 1.144 116 T CB -0.246 68.740 68.868 0.197 0.000 0.866 116 T HN 0.503 nan 8.240 nan 0.000 0.434 117 Q N -0.104 119.624 119.800 -0.120 0.000 2.084 117 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 117 Q C 2.091 178.063 176.000 -0.047 0.000 0.978 117 Q CA 1.327 57.051 55.803 -0.132 0.000 0.844 117 Q CB -0.352 28.160 28.738 -0.376 0.000 0.898 117 Q HN 0.515 nan 8.270 nan 0.000 0.426 118 F N 1.615 121.481 119.950 -0.140 0.000 2.095 118 F HA -0.229 4.301 4.527 0.003 0.000 0.298 118 F C 2.283 178.039 175.800 -0.072 0.000 1.104 118 F CA 2.159 60.111 58.000 -0.081 0.000 1.232 118 F CB -0.163 38.803 39.000 -0.056 0.000 0.987 118 F HN 0.019 nan 8.300 nan 0.000 0.475 119 K N -0.120 120.268 120.400 -0.019 0.000 2.031 119 K HA -0.146 4.176 4.320 0.004 0.000 0.205 119 K C 1.875 178.346 176.600 -0.215 0.000 1.049 119 K CA 1.599 57.785 56.287 -0.169 0.000 0.939 119 K CB -0.165 32.190 32.500 -0.242 0.000 0.717 119 K HN 0.201 nan 8.250 nan 0.000 0.438 120 E N 0.212 120.315 120.200 -0.163 0.000 2.230 120 E HA -0.103 4.249 4.350 0.004 0.000 0.192 120 E C 1.964 178.501 176.600 -0.104 0.000 0.987 120 E CA 0.683 57.009 56.400 -0.124 0.000 0.841 120 E CB 0.189 29.847 29.700 -0.071 0.000 0.783 120 E HN 0.348 nan 8.360 nan 0.000 0.481 121 R N 0.517 120.948 120.500 -0.114 0.000 2.064 121 R HA -0.022 4.321 4.340 0.004 0.000 0.210 121 R C 1.519 177.728 176.300 -0.152 0.000 1.221 121 R CA 0.639 56.682 56.100 -0.095 0.000 1.055 121 R CB 0.235 30.503 30.300 -0.053 0.000 0.946 121 R HN -0.077 nan 8.270 nan 0.000 0.459 122 D N 1.235 121.484 120.400 -0.251 0.000 2.084 122 D HA -0.135 4.508 4.640 0.004 0.000 0.196 122 D C 2.081 178.161 176.300 -0.367 0.000 0.985 122 D CA 1.115 54.916 54.000 -0.332 0.000 0.826 122 D CB -0.131 40.390 40.800 -0.465 0.000 0.978 122 D HN 0.254 nan 8.370 nan 0.000 0.456 123 L N 0.732 121.651 121.223 -0.507 0.000 2.083 123 L HA -0.145 4.198 4.340 0.004 0.000 0.209 123 L C 2.465 179.230 176.870 -0.175 0.000 1.083 123 L CA 1.062 55.700 54.840 -0.338 0.000 0.752 123 L CB -0.255 41.608 42.059 -0.326 0.000 0.899 123 L HN -0.025 nan 8.230 nan 0.000 0.433 124 K N -0.050 120.253 120.400 -0.161 0.000 2.057 124 K HA -0.220 4.103 4.320 0.004 0.000 0.206 124 K C 2.008 178.564 176.600 -0.074 0.000 1.050 124 K CA 1.291 57.518 56.287 -0.101 0.000 0.935 124 K CB -0.097 32.349 32.500 -0.090 0.000 0.715 124 K HN 0.299 nan 8.250 nan 0.000 0.439 125 E N 1.021 121.174 120.200 -0.078 0.000 2.085 125 E HA -0.222 4.131 4.350 0.004 0.000 0.194 125 E C 1.940 178.537 176.600 -0.005 0.000 0.994 125 E CA 1.019 57.394 56.400 -0.042 0.000 0.801 125 E CB 0.120 29.796 29.700 -0.040 0.000 0.743 125 E HN 0.100 nan 8.360 nan 0.000 0.453 126 I N 1.269 121.840 120.570 0.001 0.000 2.127 126 I HA -0.291 3.881 4.170 0.004 0.000 0.241 126 I C 2.535 178.696 176.117 0.073 0.000 1.075 126 I CA 1.187 62.546 61.300 0.098 0.000 1.334 126 I CB -1.198 36.848 38.000 0.077 0.000 1.040 126 I HN 0.295 nan 8.210 nan 0.000 0.405 127 L N -0.054 121.174 121.223 0.008 0.000 2.046 127 L HA -0.222 4.121 4.340 0.004 0.000 0.208 127 L C 2.547 179.382 176.870 -0.059 0.000 1.077 127 L CA 1.563 56.390 54.840 -0.021 0.000 0.747 127 L CB -1.085 40.957 42.059 -0.028 0.000 0.896 127 L HN 0.251 nan 8.230 nan 0.000 0.432 128 T N 0.462 114.986 114.554 -0.050 0.000 2.674 128 T HA -0.172 4.181 4.350 0.004 0.000 0.265 128 T C 1.973 176.624 174.700 -0.082 0.000 1.039 128 T CA 1.307 63.372 62.100 -0.057 0.000 1.150 128 T CB -0.303 68.540 68.868 -0.042 0.000 0.864 128 T HN 0.202 nan 8.240 nan 0.000 0.427 129 L N 0.773 121.949 121.223 -0.078 0.000 2.141 129 L HA -0.044 4.298 4.340 0.004 0.000 0.209 129 L C 2.711 179.360 176.870 -0.368 0.000 1.094 129 L CA 1.157 55.937 54.840 -0.099 0.000 0.763 129 L CB -0.506 41.590 42.059 0.062 0.000 0.908 129 L HN 0.234 nan 8.230 nan 0.000 0.437 130 K N 0.596 120.643 120.400 -0.588 0.000 2.097 130 K HA -0.255 4.068 4.320 0.004 0.000 0.206 130 K C 2.032 178.440 176.600 -0.320 0.000 1.049 130 K CA 1.719 57.492 56.287 -0.858 0.000 0.933 130 K CB 0.144 32.374 32.500 -0.450 0.000 0.717 130 K HN 0.127 nan 8.250 nan 0.000 0.442 131 E N 0.289 120.379 120.200 -0.184 0.000 2.107 131 E HA -0.090 4.263 4.350 0.004 0.000 0.191 131 E C 1.766 178.320 176.600 -0.077 0.000 0.982 131 E CA 0.873 57.209 56.400 -0.107 0.000 0.809 131 E CB 0.012 29.668 29.700 -0.074 0.000 0.756 131 E HN 0.105 nan 8.360 nan 0.000 0.459 132 V N 0.869 120.750 119.914 -0.055 0.000 2.332 132 V HA -0.224 3.899 4.120 0.004 0.000 0.248 132 V C 2.134 178.259 176.094 0.052 0.000 1.055 132 V CA 1.943 64.241 62.300 -0.002 0.000 1.038 132 V CB -0.719 31.113 31.823 0.016 0.000 0.651 132 V HN 0.373 nan 8.190 nan 0.000 0.450 133 F N 1.280 121.161 119.950 -0.115 0.000 2.113 133 F HA -0.170 4.359 4.527 0.004 0.000 0.297 133 F C 2.476 178.251 175.800 -0.042 0.000 1.103 133 F CA 2.126 60.087 58.000 -0.065 0.000 1.248 133 F CB -0.705 38.239 39.000 -0.093 0.000 0.999 133 F HN 0.183 nan 8.300 nan 0.000 0.475 134 Q N 0.746 120.364 119.800 -0.304 0.000 2.077 134 Q HA -0.193 4.149 4.340 0.004 0.000 0.206 134 Q C 2.031 177.908 176.000 -0.206 0.000 0.989 134 Q CA 2.532 58.141 55.803 -0.323 0.000 0.853 134 Q CB -0.533 28.098 28.738 -0.178 0.000 0.907 134 Q HN 0.487 nan 8.270 nan 0.000 0.418 135 I N 0.244 120.746 120.570 -0.115 0.000 2.252 135 I HA -0.165 4.007 4.170 0.004 0.000 0.245 135 I C 2.220 178.310 176.117 -0.044 0.000 1.102 135 I CA 1.307 62.568 61.300 -0.065 0.000 1.385 135 I CB -1.700 36.279 38.000 -0.034 0.000 1.064 135 I HN 0.353 nan 8.210 nan 0.000 0.414 136 A N 0.315 123.120 122.820 -0.024 0.000 1.933 136 A HA -0.155 4.168 4.320 0.004 0.000 0.218 136 A C 2.585 180.173 177.584 0.008 0.000 1.175 136 A CA 1.958 54.012 52.037 0.028 0.000 0.628 136 A CB -0.625 18.435 19.000 0.100 0.000 0.814 136 A HN 0.400 nan 8.150 nan 0.000 0.444 137 S N 0.504 116.138 115.700 -0.111 0.000 2.368 137 S HA -0.135 4.338 4.470 0.004 0.000 0.224 137 S C 1.889 176.465 174.600 -0.041 0.000 1.029 137 S CA 1.297 59.423 58.200 -0.122 0.000 0.988 137 S CB -0.411 62.560 63.200 -0.381 0.000 0.838 137 S HN 0.672 nan 8.310 nan 0.000 0.462 138 N N 1.800 120.458 118.700 -0.069 0.000 2.120 138 N HA -0.080 4.663 4.740 0.004 0.000 0.188 138 N C 1.188 176.692 175.510 -0.010 0.000 1.024 138 N CA 1.120 54.145 53.050 -0.041 0.000 0.852 138 N CB -0.614 37.844 38.487 -0.048 0.000 1.003 138 N HN 0.293 nan 8.380 nan 0.000 0.424 139 D N -0.441 119.964 120.400 0.008 0.000 2.117 139 D HA -0.147 4.496 4.640 0.004 0.000 0.197 139 D C 1.849 178.182 176.300 0.055 0.000 0.987 139 D CA 1.031 55.047 54.000 0.027 0.000 0.829 139 D CB -0.338 40.484 40.800 0.037 0.000 0.961 139 D HN 0.435 nan 8.370 nan 0.000 0.460 140 H N 0.905 119.967 119.070 -0.014 0.000 2.357 140 H HA -0.072 4.486 4.556 0.004 0.000 0.301 140 H C 1.273 176.593 175.328 -0.014 0.000 1.082 140 H CA 1.683 57.727 56.048 -0.007 0.000 1.342 140 H CB -0.022 29.744 29.762 0.007 0.000 1.389 140 H HN -0.069 nan 8.280 nan 0.000 0.511 141 D N 0.427 120.779 120.400 -0.080 0.000 2.116 141 D HA -0.187 4.455 4.640 0.004 0.000 0.193 141 D C 2.251 178.476 176.300 -0.126 0.000 0.998 141 D CA 1.544 55.466 54.000 -0.130 0.000 0.836 141 D CB -0.762 40.007 40.800 -0.053 0.000 0.951 141 D HN 0.553 nan 8.370 nan 0.000 0.449 142 A N 1.086 123.860 122.820 -0.076 0.000 1.908 142 A HA -0.118 4.205 4.320 0.004 0.000 0.218 142 A C 2.346 179.890 177.584 -0.068 0.000 1.181 142 A CA 2.618 54.622 52.037 -0.055 0.000 0.627 142 A CB -0.811 18.172 19.000 -0.029 0.000 0.818 142 A HN 0.262 nan 8.150 nan 0.000 0.445 143 A N -0.246 122.519 122.820 -0.092 0.000 1.902 143 A HA -0.049 4.274 4.320 0.004 0.000 0.217 143 A C 2.042 179.560 177.584 -0.110 0.000 1.181 143 A CA 1.546 53.531 52.037 -0.086 0.000 0.623 143 A CB -0.473 18.483 19.000 -0.073 0.000 0.818 143 A HN 0.415 nan 8.150 nan 0.000 0.443 144 I N 0.777 121.203 120.570 -0.240 0.000 2.226 144 I HA -0.212 3.960 4.170 0.004 0.000 0.245 144 I C 1.804 177.894 176.117 -0.046 0.000 1.100 144 I CA 1.383 62.565 61.300 -0.196 0.000 1.374 144 I CB -1.423 36.390 38.000 -0.312 0.000 1.057 144 I HN 0.341 nan 8.210 nan 0.000 0.413 145 N N 0.658 119.325 118.700 -0.055 0.000 2.188 145 N HA -0.179 4.564 4.740 0.004 0.000 0.184 145 N C 1.954 177.467 175.510 0.004 0.000 1.018 145 N CA 0.903 53.943 53.050 -0.018 0.000 0.858 145 N CB -0.422 38.047 38.487 -0.029 0.000 0.989 145 N HN 0.365 nan 8.380 nan 0.000 0.426 146 R N -0.370 120.130 120.500 0.001 0.000 2.115 146 R HA -0.113 4.230 4.340 0.004 0.000 0.230 146 R C 2.040 178.358 176.300 0.030 0.000 1.111 146 R CA 0.813 56.915 56.100 0.005 0.000 0.976 146 R CB -0.253 30.045 30.300 -0.003 0.000 0.870 146 R HN 0.245 nan 8.270 nan 0.000 0.445 147 Y N 0.373 120.626 120.300 -0.078 0.000 2.163 147 Y HA -0.211 4.342 4.550 0.004 0.000 0.288 147 Y C 2.644 178.510 175.900 -0.055 0.000 1.136 147 Y CA 2.017 60.072 58.100 -0.075 0.000 1.147 147 Y CB -0.406 38.000 38.460 -0.091 0.000 0.987 147 Y HN 0.072 nan 8.280 nan 0.000 0.509 148 S N 0.176 115.961 115.700 0.142 0.000 2.359 148 S HA -0.290 4.183 4.470 0.004 0.000 0.224 148 S C 2.315 176.897 174.600 -0.031 0.000 1.035 148 S CA 1.739 59.972 58.200 0.055 0.000 1.018 148 S CB -0.567 62.664 63.200 0.050 0.000 0.876 148 S HN 0.611 nan 8.310 nan 0.000 0.448 149 R N -0.107 120.376 120.500 -0.030 0.000 2.080 149 R HA -0.099 4.244 4.340 0.004 0.000 0.236 149 R C 1.934 178.190 176.300 -0.072 0.000 1.137 149 R CA 1.905 57.980 56.100 -0.042 0.000 0.943 149 R CB -0.506 29.775 30.300 -0.030 0.000 0.846 149 R HN 0.406 nan 8.270 nan 0.000 0.431 150 L N 1.240 122.400 121.223 -0.106 0.000 2.465 150 L HA -0.035 4.308 4.340 0.004 0.000 0.224 150 L C 2.479 179.238 176.870 -0.185 0.000 1.145 150 L CA 1.536 56.296 54.840 -0.134 0.000 0.834 150 L CB -0.441 41.533 42.059 -0.141 0.000 0.944 150 L HN 0.337 nan 8.230 nan 0.000 0.451 151 S N -0.697 114.864 115.700 -0.231 0.000 2.406 151 S HA -0.150 4.323 4.470 0.004 0.000 0.228 151 S C 1.746 176.273 174.600 -0.122 0.000 1.020 151 S CA 0.578 58.639 58.200 -0.232 0.000 0.965 151 S CB -0.325 62.734 63.200 -0.236 0.000 0.798 151 S HN 0.447 nan 8.310 nan 0.000 0.488 152 K N 1.793 122.141 120.400 -0.088 0.000 2.525 152 K HA 0.098 4.420 4.320 0.004 0.000 0.192 152 K C 0.056 176.627 176.600 -0.048 0.000 1.029 152 K CA 0.405 56.659 56.287 -0.055 0.000 1.029 152 K CB -0.139 32.337 32.500 -0.040 0.000 0.814 152 K HN 0.645 nan 8.250 nan 0.000 0.503 153 K N 0.426 120.791 120.400 -0.059 0.000 2.532 153 K HA 0.299 4.622 4.320 0.004 0.000 0.265 153 K C -1.108 175.464 176.600 -0.047 0.000 0.948 153 K CA -1.085 55.174 56.287 -0.046 0.000 0.842 153 K CB 1.842 34.318 32.500 -0.041 0.000 1.392 153 K HN -0.170 nan 8.250 nan 0.000 0.436 154 R N 1.933 122.412 120.500 -0.035 0.000 2.351 154 R HA 0.081 4.423 4.340 0.004 0.000 0.318 154 R C -0.905 175.378 176.300 -0.029 0.000 1.055 154 R CA 0.741 56.823 56.100 -0.030 0.000 0.968 154 R CB 0.450 30.738 30.300 -0.021 0.000 0.974 154 R HN 0.788 nan 8.270 nan 0.000 0.439 155 E N 2.273 122.455 120.200 -0.031 0.000 2.449 155 E HA 0.128 4.481 4.350 0.004 0.000 0.278 155 E C -1.227 175.361 176.600 -0.020 0.000 1.059 155 E CA -1.155 55.229 56.400 -0.026 0.000 0.854 155 E CB 0.764 30.444 29.700 -0.033 0.000 1.465 155 E HN 0.523 nan 8.360 nan 0.000 0.462 156 N N 1.271 119.963 118.700 -0.013 0.000 2.294 156 N HA -0.107 4.636 4.740 0.004 0.000 0.248 156 N C 0.168 175.681 175.510 0.004 0.000 1.242 156 N CA 0.752 53.799 53.050 -0.004 0.000 0.848 156 N CB 0.697 39.185 38.487 0.001 0.000 1.084 156 N HN 0.507 nan 8.380 nan 0.000 0.457 157 D N 2.183 122.588 120.400 0.008 0.000 2.144 157 D HA -0.073 4.570 4.640 0.004 0.000 0.200 157 D C 1.324 177.652 176.300 0.048 0.000 0.978 157 D CA 1.431 55.443 54.000 0.020 0.000 0.833 157 D CB 0.343 41.146 40.800 0.006 0.000 0.961 157 D HN 0.527 nan 8.370 nan 0.000 0.470 158 K N -0.260 120.160 120.400 0.035 0.000 2.001 158 K HA -0.061 4.262 4.320 0.004 0.000 0.208 158 K C 2.085 178.746 176.600 0.103 0.000 1.048 158 K CA 0.695 57.019 56.287 0.061 0.000 0.932 158 K CB -0.407 32.110 32.500 0.028 0.000 0.715 158 K HN 0.000 nan 8.250 nan 0.000 0.437 159 V N 2.117 122.062 119.914 0.052 0.000 2.490 159 V HA -0.247 3.876 4.120 0.004 0.000 0.250 159 V C 1.803 177.912 176.094 0.025 0.000 1.061 159 V CA 1.729 64.049 62.300 0.034 0.000 1.064 159 V CB -0.242 31.583 31.823 0.002 0.000 0.670 159 V HN 0.274 nan 8.190 nan 0.000 0.461 160 K N -0.887 119.530 120.400 0.027 0.000 2.026 160 K HA -0.213 4.110 4.320 0.004 0.000 0.208 160 K C 2.131 178.759 176.600 0.046 0.000 1.048 160 K CA 2.084 58.373 56.287 0.002 0.000 0.929 160 K CB -0.469 32.034 32.500 0.005 0.000 0.713 160 K HN 0.644 nan 8.250 nan 0.000 0.439 161 Y N 2.308 122.597 120.300 -0.018 0.000 2.181 161 Y HA -0.259 4.293 4.550 0.004 0.000 0.288 161 Y C 2.381 178.270 175.900 -0.020 0.000 1.146 161 Y CA 1.903 59.998 58.100 -0.009 0.000 1.164 161 Y CB -0.105 38.356 38.460 0.003 0.000 0.982 161 Y HN 0.164 nan 8.280 nan 0.000 0.515 162 E N -0.455 119.764 120.200 0.032 0.000 2.028 162 E HA -0.216 4.136 4.350 0.004 0.000 0.191 162 E C 2.309 178.837 176.600 -0.120 0.000 0.988 162 E CA 1.622 57.991 56.400 -0.052 0.000 0.799 162 E CB -0.585 29.152 29.700 0.062 0.000 0.755 162 E HN 0.349 nan 8.360 nan 0.000 0.447 163 V N 0.958 120.834 119.914 -0.063 0.000 2.332 163 V HA -0.256 3.866 4.120 0.004 0.000 0.248 163 V C 2.181 178.245 176.094 -0.049 0.000 1.055 163 V CA 2.568 64.849 62.300 -0.032 0.000 1.038 163 V CB -0.583 31.232 31.823 -0.013 0.000 0.651 163 V HN 0.484 nan 8.190 nan 0.000 0.450 164 T N -0.647 113.836 114.554 -0.118 0.000 2.708 164 T HA -0.216 4.137 4.350 0.004 0.000 0.266 164 T C 1.793 176.072 174.700 -0.703 0.000 1.037 164 T CA 1.827 63.738 62.100 -0.315 0.000 1.146 164 T CB -0.253 68.428 68.868 -0.312 0.000 0.865 164 T HN 0.646 nan 8.240 nan 0.000 0.435 165 E N 0.568 120.409 120.200 -0.598 0.000 2.110 165 E HA -0.184 4.168 4.350 0.004 0.000 0.193 165 E C 1.713 178.161 176.600 -0.254 0.000 0.988 165 E CA 1.100 57.205 56.400 -0.491 0.000 0.804 165 E CB 0.001 29.396 29.700 -0.508 0.000 0.745 165 E HN 0.332 nan 8.360 nan 0.000 0.458 166 D N -0.216 120.071 120.400 -0.188 0.000 2.178 166 D HA -0.137 4.506 4.640 0.004 0.000 0.201 166 D C 1.941 178.216 176.300 -0.042 0.000 0.980 166 D CA 0.649 54.604 54.000 -0.075 0.000 0.842 166 D CB -0.097 40.673 40.800 -0.050 0.000 0.948 166 D HN 0.090 nan 8.370 nan 0.000 0.472 167 V N 0.772 120.609 119.914 -0.129 0.000 2.295 167 V HA -0.258 3.864 4.120 0.004 0.000 0.246 167 V C 2.103 178.277 176.094 0.133 0.000 1.049 167 V CA 1.333 63.607 62.300 -0.043 0.000 1.024 167 V CB -0.553 31.131 31.823 -0.231 0.000 0.648 167 V HN 0.141 nan 8.190 nan 0.000 0.447 168 Y N 1.458 121.751 120.300 -0.011 0.000 2.114 168 Y HA -0.217 4.336 4.550 0.004 0.000 0.284 168 Y C 3.054 178.946 175.900 -0.014 0.000 1.143 168 Y CA 1.625 59.709 58.100 -0.027 0.000 1.135 168 Y CB -1.794 36.634 38.460 -0.053 0.000 0.980 168 Y HN 0.492 nan 8.280 nan 0.000 0.499 169 T N -2.203 112.450 114.554 0.166 0.000 2.821 169 T HA -0.161 4.191 4.350 0.004 0.000 0.267 169 T C 2.097 176.851 174.700 0.090 0.000 1.046 169 T CA 1.579 63.738 62.100 0.099 0.000 1.139 169 T CB -0.866 68.043 68.868 0.068 0.000 0.871 169 T HN 0.385 nan 8.240 nan 0.000 0.454 170 S N 1.323 117.093 115.700 0.116 0.000 2.406 170 S HA -0.017 4.456 4.470 0.004 0.000 0.228 170 S C 2.263 176.923 174.600 0.099 0.000 1.020 170 S CA 0.620 58.906 58.200 0.142 0.000 0.965 170 S CB -0.566 62.754 63.200 0.200 0.000 0.798 170 S HN 0.572 nan 8.310 nan 0.000 0.488 171 R N 1.697 122.222 120.500 0.042 0.000 2.090 171 R HA 0.022 4.365 4.340 0.004 0.000 0.228 171 R C 2.476 178.728 176.300 -0.079 0.000 1.110 171 R CA 1.391 57.333 56.100 -0.262 0.000 0.973 171 R CB -0.267 29.869 30.300 -0.274 0.000 0.869 171 R HN 0.548 nan 8.270 nan 0.000 0.440 172 K N 0.649 121.044 120.400 -0.008 0.000 2.063 172 K HA -0.226 4.097 4.320 0.004 0.000 0.208 172 K C 2.041 178.679 176.600 0.063 0.000 1.048 172 K CA 1.805 58.098 56.287 0.011 0.000 0.928 172 K CB -0.045 32.460 32.500 0.008 0.000 0.713 172 K HN -0.109 nan 8.250 nan 0.000 0.442 173 K N 1.402 121.841 120.400 0.065 0.000 2.026 173 K HA -0.204 4.118 4.320 0.004 0.000 0.208 173 K C 2.145 178.813 176.600 0.113 0.000 1.048 173 K CA 1.916 58.255 56.287 0.087 0.000 0.929 173 K CB -0.387 32.161 32.500 0.079 0.000 0.713 173 K HN 0.350 nan 8.250 nan 0.000 0.439 174 Q N -0.880 118.979 119.800 0.098 0.000 2.061 174 Q HA -0.263 4.079 4.340 0.004 0.000 0.204 174 Q C 2.025 178.141 176.000 0.193 0.000 0.984 174 Q CA 2.095 57.991 55.803 0.155 0.000 0.846 174 Q CB -0.325 28.446 28.738 0.056 0.000 0.902 174 Q HN 0.629 nan 8.270 nan 0.000 0.421 175 H N -0.237 118.841 119.070 0.013 0.000 2.387 175 H HA -0.078 4.480 4.556 0.004 0.000 0.299 175 H C 1.974 177.258 175.328 -0.075 0.000 1.090 175 H CA 2.145 58.168 56.048 -0.042 0.000 1.332 175 H CB 0.212 29.923 29.762 -0.085 0.000 1.386 175 H HN 0.354 nan 8.280 nan 0.000 0.516 176 Q N -0.039 119.793 119.800 0.052 0.000 2.083 176 Q HA -0.046 4.296 4.340 0.004 0.000 0.198 176 Q C 1.092 177.044 176.000 -0.080 0.000 0.969 176 Q CA 1.322 57.087 55.803 -0.063 0.000 0.838 176 Q CB 0.061 28.819 28.738 0.033 0.000 0.900 176 Q HN 0.564 nan 8.270 nan 0.000 0.436 181 Y N 1.309 121.628 120.300 0.031 0.000 2.181 181 Y HA -0.174 4.379 4.550 0.004 0.000 0.288 181 Y C 1.953 177.843 175.900 -0.017 0.000 1.146 181 Y CA 1.842 59.934 58.100 -0.013 0.000 1.164 181 Y CB -0.550 37.856 38.460 -0.090 0.000 0.982 181 Y HN 0.268 nan 8.280 nan 0.000 0.515 182 F N -0.467 119.301 119.950 -0.304 0.000 2.186 182 F HA -0.175 4.355 4.527 0.004 0.000 0.299 182 F C 2.696 178.300 175.800 -0.326 0.000 1.090 182 F CA 1.693 59.425 58.000 -0.446 0.000 1.307 182 F CB -0.917 37.824 39.000 -0.432 0.000 1.019 182 F HN 0.218 nan 8.300 nan 0.000 0.489 183 C N 0.390 119.710 119.300 0.034 0.000 2.429 183 C HA -0.109 4.353 4.460 0.004 0.000 0.277 183 C C 3.097 178.049 174.990 -0.063 0.000 1.262 183 C CA 1.456 60.466 59.018 -0.013 0.000 1.733 183 C CB -1.681 26.085 27.740 0.042 0.000 2.010 183 C HN 0.596 nan 8.230 nan 0.000 0.483 184 A N -0.090 122.720 122.820 -0.017 0.000 1.930 184 A HA -0.037 4.286 4.320 0.004 0.000 0.217 184 A C 2.154 179.711 177.584 -0.046 0.000 1.175 184 A CA 1.570 53.610 52.037 0.005 0.000 0.627 184 A CB -0.634 18.409 19.000 0.071 0.000 0.815 184 A HN 0.668 nan 8.150 nan 0.000 0.443 185 L N -0.531 120.589 121.223 -0.172 0.000 2.046 185 L HA -0.217 4.126 4.340 0.004 0.000 0.208 185 L C 2.527 179.338 176.870 -0.099 0.000 1.077 185 L CA 1.716 56.445 54.840 -0.185 0.000 0.747 185 L CB -0.540 41.266 42.059 -0.422 0.000 0.896 185 L HN 0.555 nan 8.230 nan 0.000 0.432 186 N N -0.562 117.932 118.700 -0.343 0.000 2.106 186 N HA -0.168 4.574 4.740 0.004 0.000 0.188 186 N C 1.697 177.295 175.510 0.146 0.000 1.029 186 N CA 1.935 54.873 53.050 -0.186 0.000 0.848 186 N CB -0.048 38.218 38.487 -0.369 0.000 1.007 186 N HN 0.065 nan 8.380 nan 0.000 0.423 187 T N 0.640 115.263 114.554 0.116 0.000 2.833 187 T HA -0.112 4.241 4.350 0.004 0.000 0.269 187 T C 1.727 176.582 174.700 0.258 0.000 1.054 187 T CA 0.844 63.079 62.100 0.225 0.000 1.135 187 T CB -0.383 68.542 68.868 0.094 0.000 0.869 187 T HN 0.177 nan 8.240 nan 0.000 0.466 188 L N 1.310 122.628 121.223 0.158 0.000 2.129 188 L HA -0.132 4.210 4.340 0.004 0.000 0.212 188 L C 2.436 179.409 176.870 0.172 0.000 1.087 188 L CA 1.631 56.576 54.840 0.175 0.000 0.757 188 L CB -0.535 41.595 42.059 0.119 0.000 0.896 188 L HN 0.131 nan 8.230 nan 0.000 0.434 189 Q N -1.272 118.588 119.800 0.100 0.000 2.181 189 Q HA -0.222 4.121 4.340 0.004 0.000 0.205 189 Q C 2.151 178.041 176.000 -0.183 0.000 0.980 189 Q CA 2.033 57.785 55.803 -0.086 0.000 0.862 189 Q CB -0.430 28.197 28.738 -0.186 0.000 0.905 189 Q HN 0.635 nan 8.270 nan 0.000 0.429 190 Y N 0.562 120.894 120.300 0.053 0.000 2.231 190 Y HA -0.046 4.507 4.550 0.004 0.000 0.294 190 Y C 2.381 178.310 175.900 0.047 0.000 1.120 190 Y CA 0.819 58.941 58.100 0.038 0.000 1.141 190 Y CB -0.055 38.426 38.460 0.035 0.000 1.022 190 Y HN -0.006 nan 8.280 nan 0.000 0.523 191 K N 0.632 121.195 120.400 0.271 0.000 2.103 191 K HA -0.237 4.086 4.320 0.004 0.000 0.207 191 K C 2.090 178.766 176.600 0.127 0.000 1.048 191 K CA 1.532 57.968 56.287 0.249 0.000 0.930 191 K CB -0.157 32.562 32.500 0.365 0.000 0.716 191 K HN 0.203 nan 8.250 nan 0.000 0.444 192 K N 1.890 122.356 120.400 0.109 0.000 2.032 192 K HA -0.213 4.110 4.320 0.004 0.000 0.209 192 K C 1.675 178.150 176.600 -0.208 0.000 1.048 192 K CA 1.707 57.903 56.287 -0.151 0.000 0.927 192 K CB 0.071 32.553 32.500 -0.030 0.000 0.712 192 K HN 0.058 nan 8.250 nan 0.000 0.441 193 K N 0.316 120.656 120.400 -0.099 0.000 2.057 193 K HA -0.070 4.253 4.320 0.004 0.000 0.206 193 K C 2.222 178.779 176.600 -0.072 0.000 1.050 193 K CA 1.449 57.685 56.287 -0.085 0.000 0.935 193 K CB -0.147 32.321 32.500 -0.054 0.000 0.715 193 K HN 0.187 nan 8.250 nan 0.000 0.439 194 I N 1.351 121.899 120.570 -0.037 0.000 2.226 194 I HA -0.242 3.930 4.170 0.004 0.000 0.245 194 I C 2.428 178.500 176.117 -0.075 0.000 1.100 194 I CA 1.107 62.395 61.300 -0.020 0.000 1.374 194 I CB -0.322 37.698 38.000 0.034 0.000 1.057 194 I HN 0.141 nan 8.210 nan 0.000 0.413 195 A N 0.060 122.776 122.820 -0.173 0.000 2.119 195 A HA -0.033 4.290 4.320 0.004 0.000 0.217 195 A C 2.263 179.698 177.584 -0.248 0.000 1.153 195 A CA 0.936 52.815 52.037 -0.262 0.000 0.692 195 A CB -0.396 18.268 19.000 -0.559 0.000 0.799 195 A HN 0.395 nan 8.150 nan 0.000 0.458 196 L N -1.072 120.026 121.223 -0.208 0.000 2.145 196 L HA 0.041 4.384 4.340 0.004 0.000 0.201 196 L C 2.320 179.150 176.870 -0.067 0.000 1.075 196 L CA 0.751 55.516 54.840 -0.125 0.000 0.773 196 L CB -0.167 41.835 42.059 -0.094 0.000 0.936 196 L HN 0.373 nan 8.230 nan 0.000 0.451 197 L N -0.952 120.239 121.223 -0.054 0.000 2.179 197 L HA -0.131 4.211 4.340 0.004 0.000 0.208 197 L C 2.318 179.186 176.870 -0.004 0.000 1.096 197 L CA 0.832 55.660 54.840 -0.021 0.000 0.779 197 L CB -0.422 41.630 42.059 -0.012 0.000 0.922 197 L HN 0.262 nan 8.230 nan 0.000 0.443 198 E N 0.388 120.581 120.200 -0.012 0.000 2.058 198 E HA -0.199 4.153 4.350 0.004 0.000 0.194 198 E C -0.618 175.997 176.600 0.025 0.000 0.997 198 E CA 1.526 57.932 56.400 0.010 0.000 0.801 198 E CB -0.681 29.022 29.700 0.005 0.000 0.746 198 E HN 0.412 nan 8.360 nan 0.000 0.450 199 P HA -0.130 nan 4.420 nan 0.000 0.219 199 P C 1.378 178.719 177.300 0.069 0.000 1.150 199 P CA 1.094 64.212 63.100 0.031 0.000 0.814 199 P CB -0.003 31.692 31.700 -0.008 0.000 0.787 200 L N -1.222 120.026 121.223 0.043 0.000 2.072 200 L HA -0.118 4.224 4.340 0.004 0.000 0.205 200 L C 2.587 179.532 176.870 0.126 0.000 1.079 200 L CA 0.836 55.718 54.840 0.069 0.000 0.752 200 L CB -1.080 40.991 42.059 0.021 0.000 0.906 200 L HN -0.035 nan 8.230 nan 0.000 0.436 201 L N 0.405 121.678 121.223 0.083 0.000 2.017 201 L HA -0.067 4.275 4.340 0.004 0.000 0.208 201 L C 2.347 179.272 176.870 0.092 0.000 1.073 201 L CA 2.187 57.075 54.840 0.079 0.000 0.745 201 L CB -1.146 40.945 42.059 0.053 0.000 0.894 201 L HN 0.128 nan 8.230 nan 0.000 0.432 202 G N -1.592 107.264 108.800 0.094 0.000 2.440 202 G HA2 -0.321 3.641 3.960 0.004 0.000 0.218 202 G HA3 -0.321 3.641 3.960 0.004 0.000 0.218 202 G C 0.794 175.755 174.900 0.101 0.000 1.154 202 G CA 0.913 46.067 45.100 0.089 0.000 0.767 202 G HN 0.481 nan 8.290 nan 0.000 0.552 206 A N 0.834 123.630 122.820 -0.039 0.000 1.930 206 A HA -0.166 4.156 4.320 0.004 0.000 0.217 206 A C 1.702 179.259 177.584 -0.045 0.000 1.175 206 A CA 1.576 53.581 52.037 -0.053 0.000 0.627 206 A CB -0.339 18.604 19.000 -0.096 0.000 0.815 206 A HN 0.364 nan 8.150 nan 0.000 0.443 207 Q N -0.190 119.541 119.800 -0.116 0.000 2.079 207 Q HA -0.089 4.253 4.340 0.004 0.000 0.200 207 Q C 2.121 178.293 176.000 0.286 0.000 0.974 207 Q CA 1.314 57.153 55.803 0.060 0.000 0.840 207 Q CB -0.464 28.255 28.738 -0.031 0.000 0.898 207 Q HN 0.780 nan 8.270 nan 0.000 0.430 208 I N 0.421 121.080 120.570 0.147 0.000 2.179 208 I HA -0.268 3.904 4.170 0.004 0.000 0.242 208 I C 2.308 178.511 176.117 0.142 0.000 1.088 208 I CA 0.995 62.382 61.300 0.144 0.000 1.357 208 I CB -0.257 37.785 38.000 0.069 0.000 1.051 208 I HN 0.054 nan 8.210 nan 0.000 0.409 209 S N 0.623 116.385 115.700 0.103 0.000 2.356 209 S HA -0.202 4.270 4.470 0.004 0.000 0.223 209 S C 1.864 176.520 174.600 0.093 0.000 1.032 209 S CA 1.477 59.723 58.200 0.078 0.000 1.005 209 S CB -0.472 62.761 63.200 0.054 0.000 0.867 209 S HN 0.445 nan 8.310 nan 0.000 0.449 210 F N 1.707 121.617 119.950 -0.067 0.000 2.069 210 F HA -0.164 4.366 4.527 0.005 0.000 0.298 210 F C 1.752 177.430 175.800 -0.202 0.000 1.113 210 F CA 1.482 59.372 58.000 -0.183 0.000 1.214 210 F CB -0.645 38.180 39.000 -0.291 0.000 0.978 210 F HN 0.149 nan 8.300 nan 0.000 0.474 211 F N 0.864 120.732 119.950 -0.137 0.000 2.134 211 F HA -0.125 4.404 4.527 0.004 0.000 0.299 211 F C 1.680 177.349 175.800 -0.219 0.000 1.097 211 F CA 1.006 58.835 58.000 -0.285 0.000 1.264 211 F CB -0.741 38.218 39.000 -0.069 0.000 1.001 211 F HN -0.228 nan 8.300 nan 0.000 0.479 215 S N 0.289 115.885 115.700 -0.174 0.000 2.400 215 S HA -0.105 4.368 4.470 0.004 0.000 0.232 215 S C 2.026 176.590 174.600 -0.060 0.000 1.025 215 S CA 2.099 60.250 58.200 -0.081 0.000 0.993 215 S CB -0.162 63.022 63.200 -0.026 0.000 0.808 215 S HN 0.389 nan 8.310 nan 0.000 0.478 216 E N 1.194 121.356 120.200 -0.064 0.000 2.107 216 E HA -0.063 4.290 4.350 0.004 0.000 0.191 216 E C 1.749 178.318 176.600 -0.052 0.000 0.982 216 E CA 0.591 56.963 56.400 -0.047 0.000 0.809 216 E CB -0.394 29.281 29.700 -0.041 0.000 0.756 216 E HN 0.454 nan 8.360 nan 0.000 0.459 217 N N 0.598 119.257 118.700 -0.068 0.000 2.272 217 N HA -0.115 4.628 4.740 0.004 0.000 0.185 217 N C 0.675 176.153 175.510 -0.053 0.000 1.014 217 N CA 0.545 53.557 53.050 -0.062 0.000 0.870 217 N CB -0.054 38.390 38.487 -0.072 0.000 0.975 217 N HN 0.217 nan 8.380 nan 0.000 0.433 218 L N 2.796 123.989 121.223 -0.050 0.000 2.536 218 L HA 0.129 4.472 4.340 0.004 0.000 0.242 218 L C 0.106 176.965 176.870 -0.019 0.000 1.280 218 L CA -0.600 54.222 54.840 -0.029 0.000 1.221 218 L CB -0.654 41.389 42.059 -0.026 0.000 1.449 218 L HN 0.112 nan 8.230 nan 0.000 0.405 219 N N -0.814 117.873 118.700 -0.022 0.000 2.476 219 N HA 0.115 4.858 4.740 0.004 0.000 0.287 219 N C 0.640 176.147 175.510 -0.005 0.000 1.262 219 N CA -0.704 52.336 53.050 -0.016 0.000 0.980 219 N CB 0.591 39.064 38.487 -0.023 0.000 1.163 219 N HN 0.072 nan 8.380 nan 0.000 0.592 220 E N -0.777 119.421 120.200 -0.004 0.000 2.204 220 E HA -0.174 4.179 4.350 0.004 0.000 0.195 220 E C 1.510 178.114 176.600 0.007 0.000 0.990 220 E CA 1.335 57.737 56.400 0.003 0.000 0.821 220 E CB -0.324 29.376 29.700 0.000 0.000 0.750 220 E HN 0.617 nan 8.360 nan 0.000 0.477 221 Q N 0.063 119.862 119.800 -0.002 0.000 2.079 221 Q HA -0.084 4.259 4.340 0.004 0.000 0.200 221 Q C 2.178 178.190 176.000 0.020 0.000 0.974 221 Q CA 1.029 56.833 55.803 0.001 0.000 0.840 221 Q CB -0.201 28.524 28.738 -0.023 0.000 0.898 221 Q HN 0.249 nan 8.270 nan 0.000 0.430 222 L N 1.349 122.574 121.223 0.004 0.000 2.079 222 L HA -0.191 4.152 4.340 0.004 0.000 0.210 222 L C 1.804 178.732 176.870 0.096 0.000 1.081 222 L CA 1.838 56.696 54.840 0.030 0.000 0.752 222 L CB -0.262 41.796 42.059 -0.003 0.000 0.896 222 L HN 0.149 nan 8.230 nan 0.000 0.433 223 E N -0.555 119.679 120.200 0.055 0.000 2.110 223 E HA -0.271 4.082 4.350 0.004 0.000 0.193 223 E C 1.996 178.624 176.600 0.045 0.000 0.988 223 E CA 1.225 57.654 56.400 0.049 0.000 0.804 223 E CB -0.134 29.583 29.700 0.028 0.000 0.745 223 E HN 0.689 nan 8.360 nan 0.000 0.458 224 E N 0.532 120.762 120.200 0.050 0.000 2.077 224 E HA -0.208 4.145 4.350 0.004 0.000 0.193 224 E C 1.932 178.566 176.600 0.056 0.000 0.989 224 E CA 0.770 57.194 56.400 0.040 0.000 0.800 224 E CB -0.138 29.586 29.700 0.039 0.000 0.746 224 E HN 0.181 nan 8.360 nan 0.000 0.452 225 F N 1.549 121.454 119.950 -0.076 0.000 2.095 225 F HA -0.201 4.328 4.527 0.004 0.000 0.298 225 F C 1.931 177.669 175.800 -0.104 0.000 1.104 225 F CA 1.547 59.479 58.000 -0.113 0.000 1.232 225 F CB -0.330 38.564 39.000 -0.176 0.000 0.987 225 F HN -0.002 nan 8.300 nan 0.000 0.475 226 L N -0.019 121.134 121.223 -0.117 0.000 2.083 226 L HA -0.174 4.169 4.340 0.004 0.000 0.209 226 L C 2.793 179.577 176.870 -0.144 0.000 1.083 226 L CA 1.121 55.859 54.840 -0.171 0.000 0.752 226 L CB -1.293 40.778 42.059 0.020 0.000 0.899 226 L HN 0.275 nan 8.230 nan 0.000 0.433 227 A N 0.141 122.909 122.820 -0.087 0.000 1.930 227 A HA -0.169 4.153 4.320 0.004 0.000 0.217 227 A C 2.034 179.561 177.584 -0.095 0.000 1.175 227 A CA 1.636 53.635 52.037 -0.065 0.000 0.627 227 A CB -0.443 18.538 19.000 -0.033 0.000 0.815 227 A HN 0.404 nan 8.150 nan 0.000 0.443 228 N N -0.278 118.339 118.700 -0.137 0.000 2.270 228 N HA -0.056 4.686 4.740 0.004 0.000 0.181 228 N C 1.327 176.726 175.510 -0.185 0.000 1.016 228 N CA 0.939 53.906 53.050 -0.138 0.000 0.870 228 N CB -0.336 38.075 38.487 -0.127 0.000 0.979 228 N HN 0.363 nan 8.380 nan 0.000 0.431 229 I N 0.713 121.102 120.570 -0.302 0.000 2.439 229 I HA -0.045 4.128 4.170 0.004 0.000 0.251 229 I C 2.220 178.265 176.117 -0.121 0.000 1.139 229 I CA 0.623 61.771 61.300 -0.253 0.000 1.438 229 I CB -0.979 36.829 38.000 -0.321 0.000 1.085 229 I HN 0.083 nan 8.210 nan 0.000 0.427 230 G N -0.836 107.903 108.800 -0.101 0.000 2.418 230 G HA2 -0.232 3.730 3.960 0.004 0.000 0.217 230 G HA3 -0.232 3.730 3.960 0.004 0.000 0.217 230 G C 1.679 176.550 174.900 -0.048 0.000 1.158 230 G CA 1.400 46.467 45.100 -0.054 0.000 0.771 230 G HN 0.334 nan 8.290 nan 0.000 0.545 231 T N 1.197 115.718 114.554 -0.056 0.000 2.746 231 T HA -0.104 4.249 4.350 0.004 0.000 0.267 231 T C 2.830 177.506 174.700 -0.040 0.000 1.039 231 T CA 1.519 63.594 62.100 -0.042 0.000 1.142 231 T CB -0.290 68.553 68.868 -0.042 0.000 0.866 231 T HN 0.248 nan 8.240 nan 0.000 0.444 232 S N 0.722 116.390 115.700 -0.053 0.000 2.370 232 S HA -0.101 4.371 4.470 0.004 0.000 0.226 232 S C 2.272 176.854 174.600 -0.031 0.000 1.033 232 S CA 0.842 59.016 58.200 -0.042 0.000 1.011 232 S CB -0.491 62.678 63.200 -0.053 0.000 0.852 232 S HN 0.270 nan 8.310 nan 0.000 0.457 233 V N 1.819 121.713 119.914 -0.033 0.000 2.295 233 V HA -0.218 3.905 4.120 0.004 0.000 0.246 233 V C 2.420 178.502 176.094 -0.020 0.000 1.049 233 V CA 1.703 63.988 62.300 -0.025 0.000 1.024 233 V CB -0.706 31.101 31.823 -0.027 0.000 0.648 233 V HN 0.520 nan 8.190 nan 0.000 0.447 234 Q N -0.232 119.555 119.800 -0.021 0.000 2.170 234 Q HA -0.194 4.149 4.340 0.004 0.000 0.203 234 Q C 2.125 178.117 176.000 -0.013 0.000 0.976 234 Q CA 1.482 57.275 55.803 -0.016 0.000 0.858 234 Q CB -0.270 28.459 28.738 -0.016 0.000 0.907 234 Q HN 0.611 nan 8.270 nan 0.000 0.433 235 N N 0.126 118.817 118.700 -0.015 0.000 2.106 235 N HA -0.104 4.639 4.740 0.004 0.000 0.188 235 N C 1.882 177.387 175.510 -0.008 0.000 1.029 235 N CA 0.938 53.981 53.050 -0.011 0.000 0.848 235 N CB -0.333 38.147 38.487 -0.012 0.000 1.007 235 N HN 0.027 nan 8.380 nan 0.000 0.423 236 V N 1.439 121.347 119.914 -0.009 0.000 2.287 236 V HA -0.220 3.903 4.120 0.004 0.000 0.248 236 V C 2.365 178.455 176.094 -0.005 0.000 1.053 236 V CA 1.528 63.825 62.300 -0.006 0.000 1.027 236 V CB -0.420 31.399 31.823 -0.006 0.000 0.646 236 V HN 0.240 nan 8.190 nan 0.000 0.447 237 R N -0.390 120.106 120.500 -0.007 0.000 2.083 237 R HA -0.170 4.173 4.340 0.004 0.000 0.237 237 R C 2.569 178.866 176.300 -0.005 0.000 1.137 237 R CA 1.826 57.922 56.100 -0.006 0.000 0.951 237 R CB -0.336 29.959 30.300 -0.008 0.000 0.851 237 R HN 0.482 nan 8.270 nan 0.000 0.434 238 R N 0.475 120.972 120.500 -0.005 0.000 2.081 238 R HA -0.073 4.270 4.340 0.004 0.000 0.235 238 R C 0.772 177.071 176.300 -0.002 0.000 1.131 238 R CA 1.013 57.111 56.100 -0.004 0.000 0.960 238 R CB -0.155 30.142 30.300 -0.005 0.000 0.856 238 R HN 0.355 nan 8.270 nan 0.000 0.436 242 S N 0.632 116.331 115.700 -0.000 0.000 2.368 242 S HA -0.164 4.308 4.470 0.004 0.000 0.224 242 S C 1.485 176.086 174.600 0.001 0.000 1.029 242 S CA 2.062 60.263 58.200 0.000 0.000 0.988 242 S CB -0.101 63.099 63.200 -0.000 0.000 0.838 242 S HN 0.170 nan 8.310 nan 0.000 0.462 243 D N 0.648 121.049 120.400 0.001 0.000 2.219 243 D HA 0.023 4.666 4.640 0.004 0.000 0.205 243 D C 1.774 178.075 176.300 0.002 0.000 0.970 243 D CA 0.718 54.719 54.000 0.002 0.000 0.851 243 D CB -0.276 40.525 40.800 0.003 0.000 0.943 243 D HN 0.500 nan 8.370 nan 0.000 0.488 244 I N 0.585 121.156 120.570 0.001 0.000 2.226 244 I HA -0.199 3.973 4.170 0.004 0.000 0.245 244 I C 2.124 178.241 176.117 0.001 0.000 1.100 244 I CA 0.906 62.206 61.300 0.001 0.000 1.374 244 I CB -0.165 37.836 38.000 0.001 0.000 1.057 244 I HN 0.043 nan 8.210 nan 0.000 0.413 245 E N 0.393 120.593 120.200 0.001 0.000 2.110 245 E HA -0.086 4.266 4.350 0.004 0.000 0.193 245 E C 1.180 177.780 176.600 0.001 0.000 0.988 245 E CA 0.762 57.162 56.400 0.000 0.000 0.804 245 E CB -0.482 29.218 29.700 0.000 0.000 0.745 245 E HN 0.419 nan 8.360 nan 0.000 0.458 249 Q N 1.292 121.092 119.800 0.001 0.000 2.016 249 Q HA -0.063 4.279 4.340 0.004 0.000 0.200 249 Q C 1.707 177.707 176.000 0.001 0.000 0.978 249 Q CA 2.707 58.510 55.803 0.001 0.000 0.833 249 Q CB -0.214 28.525 28.738 0.001 0.000 0.895 249 Q HN 0.270 nan 8.270 nan 0.000 0.427 250 T N 1.294 115.848 114.554 0.001 0.000 2.699 250 T HA -0.169 4.183 4.350 0.004 0.000 0.268 250 T C 1.576 176.276 174.700 0.001 0.000 1.036 250 T CA 1.471 63.571 62.100 0.001 0.000 1.147 250 T CB -0.264 68.604 68.868 0.001 0.000 0.862 250 T HN 0.193 nan 8.240 nan 0.000 0.446 251 I N 1.610 122.180 120.570 0.001 0.000 2.127 251 I HA -0.136 4.037 4.170 0.004 0.000 0.241 251 I C 2.414 178.531 176.117 0.000 0.000 1.075 251 I CA 1.284 62.585 61.300 0.000 0.000 1.334 251 I CB -1.402 36.599 38.000 0.000 0.000 1.040 251 I HN 0.418 nan 8.210 nan 0.000 0.405 252 E N 0.510 120.710 120.200 0.000 0.000 2.058 252 E HA -0.252 4.101 4.350 0.004 0.000 0.194 252 E C 1.800 178.400 176.600 0.000 0.000 0.997 252 E CA 1.569 57.969 56.400 0.000 0.000 0.801 252 E CB -0.189 29.512 29.700 0.000 0.000 0.746 252 E HN 0.490 nan 8.360 nan 0.000 0.450 253 D N 0.811 121.211 120.400 0.000 0.000 2.104 253 D HA -0.155 4.488 4.640 0.004 0.000 0.194 253 D C 2.115 178.415 176.300 0.000 0.000 0.994 253 D CA 0.931 54.931 54.000 0.000 0.000 0.830 253 D CB -0.322 40.478 40.800 0.000 0.000 0.959 253 D HN 0.145 nan 8.370 nan 0.000 0.452 254 L N 0.676 121.899 121.223 0.000 0.000 2.083 254 L HA -0.094 4.249 4.340 0.004 0.000 0.209 254 L C 1.448 178.318 176.870 0.000 0.000 1.083 254 L CA 0.841 55.681 54.840 0.000 0.000 0.752 254 L CB -0.352 41.707 42.059 0.000 0.000 0.899 254 L HN 0.021 nan 8.230 nan 0.000 0.433 255 E N 0.000 120.200 120.200 0.000 0.000 2.725 255 E HA 0.000 4.353 4.350 0.004 0.000 0.291 255 E CA 0.000 56.400 56.400 0.000 0.000 0.976 255 E CB 0.000 29.700 29.700 0.000 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440