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 1dcu_1_C DATA FIRST_RESID 16 DATA SEQUENCE YEIITLTSWL LQQEQKGIID AELTIVLSSI SMACKQIASL VQRANISNLT DATA SEQUENCE XXXXXXXXXX EDQKKLDVIS NEVFSNCLRS SGRTGIIASE EEDVPVAVEE DATA SEQUENCE SYSGNYIVVF DPLDGSSNLD AAVSTGSIFG IYSPNDEcLP DFXXXXDDNT DATA SEQUENCE LGTEEQRcIV NVCQPGSNLL AAGYCMYSSS VIFVLTIGKG VFVFTLDPLY DATA SEQUENCE GEFVLTQENL QIPKSGKIYS FNEGNYKLWD ENLKKYIDDL KEPGPSGKPY DATA SEQUENCE SARYIGSLVG DFHRTLLYGG IYGYPRDKKS KNGKLRLLYE CAPMSFIVEQ DATA SEQUENCE AGGKGSDGHQ RVLDIQPTEI HQRVPLYIGS TEEVEKVEKY LA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.933 175.900 0.055 0.000 1.272 16 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 16 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 17 E N 2.248 122.478 120.200 0.049 0.000 2.075 17 E HA 0.521 4.871 4.350 0.000 0.000 0.193 17 E C 0.788 177.422 176.600 0.055 0.000 0.950 17 E CA 1.213 57.639 56.400 0.045 0.000 0.859 17 E CB 0.477 30.197 29.700 0.033 0.000 0.846 17 E HN 1.853 nan 8.360 nan 0.000 0.467 18 I N 0.756 121.359 120.570 0.056 0.000 2.359 18 I HA 0.450 4.620 4.170 0.000 0.000 0.284 18 I C -1.186 174.987 176.117 0.093 0.000 1.018 18 I CA -0.816 60.527 61.300 0.071 0.000 1.173 18 I CB 1.276 39.310 38.000 0.057 0.000 1.326 18 I HN 0.109 nan 8.210 nan 0.000 0.462 19 I N 7.217 127.866 120.570 0.132 0.000 2.330 19 I HA 0.285 4.456 4.170 0.000 0.000 0.289 19 I C 0.900 177.158 176.117 0.235 0.000 1.001 19 I CA -0.208 61.202 61.300 0.183 0.000 1.193 19 I CB 1.228 39.369 38.000 0.236 0.000 1.345 19 I HN 0.677 nan 8.210 nan 0.000 0.461 20 T N 2.625 117.303 114.554 0.207 0.000 2.810 20 T HA 0.303 4.653 4.350 0.000 0.000 0.277 20 T C 1.032 175.880 174.700 0.246 0.000 0.973 20 T CA -0.568 61.660 62.100 0.215 0.000 0.949 20 T CB 1.413 70.357 68.868 0.127 0.000 1.075 20 T HN 0.399 nan 8.240 nan 0.000 0.537 21 L N 0.424 121.709 121.223 0.104 0.000 2.109 21 L HA 0.096 4.437 4.340 0.000 0.000 0.207 21 L C 2.599 179.456 176.870 -0.020 0.000 1.086 21 L CA 1.940 56.667 54.840 -0.189 0.000 0.760 21 L CB -1.440 40.273 42.059 -0.576 0.000 0.910 21 L HN 0.931 nan 8.230 nan 0.000 0.437 22 T N -0.971 113.586 114.554 0.004 0.000 2.759 22 T HA -0.158 4.192 4.350 0.000 0.000 0.269 22 T C 1.981 176.710 174.700 0.049 0.000 1.042 22 T CA 1.703 63.809 62.100 0.010 0.000 1.140 22 T CB -0.308 68.563 68.868 0.006 0.000 0.864 22 T HN 0.386 nan 8.240 nan 0.000 0.455 23 S N -0.247 115.511 115.700 0.096 0.000 2.371 23 S HA -0.046 4.424 4.470 0.000 0.000 0.224 23 S C 1.539 176.217 174.600 0.130 0.000 1.029 23 S CA 0.690 58.947 58.200 0.095 0.000 0.978 23 S CB -0.366 62.903 63.200 0.114 0.000 0.833 23 S HN 0.683 nan 8.310 nan 0.000 0.466 24 W N 2.369 123.693 121.300 0.041 0.000 2.363 24 W HA -0.015 4.645 4.660 0.000 0.000 0.296 24 W C 1.609 178.116 176.519 -0.019 0.000 1.212 24 W CA 0.985 58.362 57.345 0.054 0.000 1.260 24 W CB -0.382 29.201 29.460 0.205 0.000 1.131 24 W HN 0.195 nan 8.180 nan 0.000 0.530 25 L N -0.175 121.135 121.223 0.144 0.000 2.056 25 L HA -0.228 4.112 4.340 0.000 0.000 0.207 25 L C 2.466 179.232 176.870 -0.173 0.000 1.078 25 L CA 1.183 55.993 54.840 -0.051 0.000 0.749 25 L CB -0.985 41.089 42.059 0.024 0.000 0.901 25 L HN -0.002 nan 8.230 nan 0.000 0.433 26 L N -0.783 120.381 121.223 -0.098 0.000 2.131 26 L HA -0.221 4.120 4.340 0.000 0.000 0.210 26 L C 2.617 179.403 176.870 -0.140 0.000 1.092 26 L CA 1.166 55.948 54.840 -0.095 0.000 0.759 26 L CB -0.404 41.625 42.059 -0.050 0.000 0.903 26 L HN 0.343 nan 8.230 nan 0.000 0.435 27 Q N -0.862 118.824 119.800 -0.190 0.000 2.230 27 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 27 Q C 2.206 178.010 176.000 -0.327 0.000 0.963 27 Q CA 0.811 56.478 55.803 -0.227 0.000 0.866 27 Q CB 0.006 28.598 28.738 -0.244 0.000 0.931 27 Q HN 0.452 nan 8.270 nan 0.000 0.452 28 Q N 0.702 120.206 119.800 -0.493 0.000 2.119 28 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 28 Q C 1.845 177.694 176.000 -0.252 0.000 0.972 28 Q CA 0.991 56.509 55.803 -0.475 0.000 0.847 28 Q CB -0.211 28.140 28.738 -0.644 0.000 0.903 28 Q HN 0.401 nan 8.270 nan 0.000 0.433 29 E N 1.136 121.216 120.200 -0.199 0.000 2.077 29 E HA -0.200 4.150 4.350 0.000 0.000 0.193 29 E C 1.836 178.379 176.600 -0.095 0.000 0.989 29 E CA 1.061 57.392 56.400 -0.116 0.000 0.800 29 E CB 0.179 29.823 29.700 -0.093 0.000 0.746 29 E HN 0.453 nan 8.360 nan 0.000 0.452 30 Q N -0.070 119.668 119.800 -0.104 0.000 2.124 30 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 30 Q C 1.794 177.750 176.000 -0.073 0.000 0.977 30 Q CA 1.421 57.178 55.803 -0.077 0.000 0.850 30 Q CB -0.007 28.686 28.738 -0.074 0.000 0.901 30 Q HN 0.169 nan 8.270 nan 0.000 0.429 31 K N -0.806 119.535 120.400 -0.098 0.000 2.487 31 K HA 0.108 4.428 4.320 0.000 0.000 0.192 31 K C 0.902 177.464 176.600 -0.064 0.000 1.027 31 K CA 0.492 56.731 56.287 -0.080 0.000 1.054 31 K CB 0.441 32.882 32.500 -0.098 0.000 0.824 31 K HN 0.298 nan 8.250 nan 0.000 0.510 32 G N 1.699 110.462 108.800 -0.062 0.000 2.155 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 32 G C 0.774 175.653 174.900 -0.035 0.000 0.983 32 G CA 0.313 45.389 45.100 -0.039 0.000 0.676 32 G HN 0.353 nan 8.290 nan 0.000 0.528 33 I N 0.345 120.878 120.570 -0.063 0.000 2.394 33 I HA 0.108 4.278 4.170 0.000 0.000 0.251 33 I C 1.660 177.760 176.117 -0.029 0.000 1.136 33 I CA 1.585 62.857 61.300 -0.046 0.000 1.425 33 I CB -0.185 37.765 38.000 -0.083 0.000 1.079 33 I HN 0.553 nan 8.210 nan 0.000 0.425 34 I N -4.194 116.345 120.570 -0.053 0.000 3.042 34 I HA 0.493 4.663 4.170 0.000 0.000 0.310 34 I C -0.841 175.267 176.117 -0.015 0.000 1.117 34 I CA -1.051 60.234 61.300 -0.024 0.000 1.003 34 I CB 1.865 39.833 38.000 -0.053 0.000 1.228 34 I HN -0.296 nan 8.210 nan 0.000 0.443 35 D N 1.427 121.840 120.400 0.021 0.000 2.329 35 D HA 0.458 5.098 4.640 0.000 0.000 0.246 35 D C 0.811 177.119 176.300 0.013 0.000 1.111 35 D CA 0.063 54.092 54.000 0.048 0.000 0.941 35 D CB 2.212 43.104 40.800 0.152 0.000 1.169 35 D HN 0.718 nan 8.370 nan 0.000 0.441 36 A N 2.333 125.164 122.820 0.019 0.000 1.968 36 A HA -0.110 4.210 4.320 0.000 0.000 0.217 36 A C 1.877 179.466 177.584 0.009 0.000 1.169 36 A CA 1.259 53.297 52.037 0.001 0.000 0.638 36 A CB -0.410 18.593 19.000 0.005 0.000 0.812 36 A HN 0.769 nan 8.150 nan 0.000 0.446 37 E N -0.592 119.643 120.200 0.058 0.000 2.051 37 E HA -0.195 4.155 4.350 0.000 0.000 0.192 37 E C 1.849 178.436 176.600 -0.021 0.000 0.991 37 E CA 1.280 57.733 56.400 0.088 0.000 0.799 37 E CB -0.150 29.702 29.700 0.254 0.000 0.748 37 E HN 0.428 nan 8.360 nan 0.000 0.449 38 L N 0.784 121.940 121.223 -0.113 0.000 2.093 38 L HA -0.115 4.225 4.340 0.000 0.000 0.208 38 L C 2.255 179.018 176.870 -0.178 0.000 1.085 38 L CA 1.764 56.404 54.840 -0.333 0.000 0.755 38 L CB -0.732 41.096 42.059 -0.385 0.000 0.904 38 L HN 0.105 nan 8.230 nan 0.000 0.435 39 T N -0.113 114.381 114.554 -0.100 0.000 2.635 39 T HA -0.223 4.128 4.350 0.000 0.000 0.267 39 T C 1.956 176.606 174.700 -0.083 0.000 1.040 39 T CA 2.218 64.272 62.100 -0.077 0.000 1.156 39 T CB -0.299 68.533 68.868 -0.060 0.000 0.863 39 T HN 0.313 nan 8.240 nan 0.000 0.430 40 I N 0.500 121.024 120.570 -0.076 0.000 2.315 40 I HA -0.126 4.044 4.170 0.000 0.000 0.248 40 I C 2.413 178.463 176.117 -0.111 0.000 1.117 40 I CA 0.712 61.965 61.300 -0.078 0.000 1.404 40 I CB -0.270 37.700 38.000 -0.050 0.000 1.071 40 I HN 0.103 nan 8.210 nan 0.000 0.419 41 V N 1.054 120.888 119.914 -0.134 0.000 2.295 41 V HA -0.274 3.846 4.120 0.000 0.000 0.246 41 V C 2.368 178.359 176.094 -0.172 0.000 1.049 41 V CA 1.698 63.900 62.300 -0.164 0.000 1.024 41 V CB -0.395 31.308 31.823 -0.201 0.000 0.648 41 V HN 0.354 nan 8.190 nan 0.000 0.447 42 L N -0.170 120.964 121.223 -0.147 0.000 2.017 42 L HA -0.171 4.169 4.340 0.000 0.000 0.208 42 L C 2.699 179.469 176.870 -0.166 0.000 1.073 42 L CA 1.990 56.757 54.840 -0.121 0.000 0.745 42 L CB -0.655 41.383 42.059 -0.033 0.000 0.894 42 L HN 0.407 nan 8.230 nan 0.000 0.432 43 S N -0.912 114.696 115.700 -0.154 0.000 2.406 43 S HA -0.137 4.334 4.470 0.000 0.000 0.228 43 S C 2.135 176.639 174.600 -0.160 0.000 1.020 43 S CA 1.531 59.632 58.200 -0.165 0.000 0.965 43 S CB -0.048 63.085 63.200 -0.112 0.000 0.798 43 S HN 0.402 nan 8.310 nan 0.000 0.488 44 S N 1.447 117.051 115.700 -0.161 0.000 2.387 44 S HA 0.084 4.554 4.470 0.000 0.000 0.226 44 S C 1.724 176.203 174.600 -0.202 0.000 1.026 44 S CA 1.173 59.266 58.200 -0.178 0.000 0.972 44 S CB -0.429 62.643 63.200 -0.213 0.000 0.814 44 S HN 0.528 nan 8.310 nan 0.000 0.477 45 I N 2.258 122.699 120.570 -0.216 0.000 2.163 45 I HA -0.231 3.939 4.170 0.000 0.000 0.243 45 I C 2.768 178.845 176.117 -0.066 0.000 1.085 45 I CA 1.540 62.733 61.300 -0.179 0.000 1.347 45 I CB -0.528 37.275 38.000 -0.328 0.000 1.044 45 I HN 0.397 nan 8.210 nan 0.000 0.408 46 S N 0.732 116.303 115.700 -0.215 0.000 2.419 46 S HA -0.168 4.302 4.470 0.000 0.000 0.233 46 S C 2.004 176.610 174.600 0.009 0.000 1.016 46 S CA 0.977 58.967 58.200 -0.350 0.000 0.974 46 S CB -0.391 62.248 63.200 -0.935 0.000 0.786 46 S HN 0.370 nan 8.310 nan 0.000 0.492 47 M N 1.268 120.854 119.600 -0.024 0.000 2.200 47 M HA 0.085 4.565 4.480 0.000 0.000 0.265 47 M C 2.780 179.115 176.300 0.059 0.000 1.066 47 M CA 1.301 56.617 55.300 0.028 0.000 1.127 47 M CB -0.821 31.758 32.600 -0.035 0.000 1.379 47 M HN 0.557 nan 8.290 nan 0.000 0.420 48 A N 0.075 122.912 122.820 0.028 0.000 1.902 48 A HA -0.180 4.140 4.320 0.000 0.000 0.217 48 A C 2.308 180.028 177.584 0.227 0.000 1.181 48 A CA 1.715 53.800 52.037 0.081 0.000 0.623 48 A CB -1.272 17.743 19.000 0.025 0.000 0.818 48 A HN 0.603 nan 8.150 nan 0.000 0.443 49 C N -0.490 119.022 119.300 0.352 0.000 2.413 49 C HA -0.109 4.351 4.460 0.000 0.000 0.277 49 C C 2.670 177.940 174.990 0.466 0.000 1.265 49 C CA 1.271 60.617 59.018 0.546 0.000 1.752 49 C CB -1.146 27.002 27.740 0.681 0.000 1.998 49 C HN 0.615 nan 8.230 nan 0.000 0.489 50 K N 0.448 121.057 120.400 0.349 0.000 2.026 50 K HA -0.200 4.120 4.320 0.000 0.000 0.208 50 K C 2.163 178.823 176.600 0.101 0.000 1.048 50 K CA 1.495 57.900 56.287 0.197 0.000 0.929 50 K CB -0.264 32.269 32.500 0.055 0.000 0.713 50 K HN 0.613 nan 8.250 nan 0.000 0.439 51 Q N 0.328 120.179 119.800 0.085 0.000 2.245 51 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 51 Q C 2.074 178.075 176.000 0.002 0.000 0.955 51 Q CA 0.778 56.600 55.803 0.032 0.000 0.870 51 Q CB 0.081 28.839 28.738 0.032 0.000 0.945 51 Q HN 0.336 nan 8.270 nan 0.000 0.461 52 I N 0.516 121.095 120.570 0.015 0.000 2.394 52 I HA -0.230 3.940 4.170 0.000 0.000 0.251 52 I C 2.331 178.222 176.117 -0.376 0.000 1.136 52 I CA 0.627 61.855 61.300 -0.121 0.000 1.425 52 I CB -0.297 37.689 38.000 -0.024 0.000 1.079 52 I HN 0.149 nan 8.210 nan 0.000 0.425 53 A N 0.073 122.699 122.820 -0.322 0.000 1.858 53 A HA -0.267 4.054 4.320 0.000 0.000 0.216 53 A C 2.506 179.998 177.584 -0.154 0.000 1.190 53 A CA 2.304 54.153 52.037 -0.313 0.000 0.617 53 A CB -0.965 18.091 19.000 0.094 0.000 0.827 53 A HN 0.378 nan 8.150 nan 0.000 0.443 54 S N -0.547 115.107 115.700 -0.077 0.000 2.383 54 S HA -0.130 4.340 4.470 0.000 0.000 0.229 54 S C 1.945 176.511 174.600 -0.057 0.000 1.030 54 S CA 1.554 59.724 58.200 -0.049 0.000 1.002 54 S CB -0.554 62.627 63.200 -0.031 0.000 0.829 54 S HN 0.462 nan 8.310 nan 0.000 0.467 55 L N 0.697 121.875 121.223 -0.075 0.000 2.046 55 L HA -0.056 4.284 4.340 0.000 0.000 0.208 55 L C 2.499 179.327 176.870 -0.069 0.000 1.077 55 L CA 1.019 55.822 54.840 -0.061 0.000 0.747 55 L CB -0.572 41.453 42.059 -0.057 0.000 0.896 55 L HN 0.229 nan 8.230 nan 0.000 0.432 56 V N -0.525 119.318 119.914 -0.118 0.000 2.427 56 V HA -0.281 3.839 4.120 0.000 0.000 0.248 56 V C 2.389 178.459 176.094 -0.040 0.000 1.051 56 V CA 1.598 63.845 62.300 -0.090 0.000 1.048 56 V CB -0.402 31.331 31.823 -0.150 0.000 0.666 56 V HN 0.492 nan 8.190 nan 0.000 0.456 57 Q N -0.584 119.192 119.800 -0.040 0.000 2.167 57 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 57 Q C 2.303 178.296 176.000 -0.012 0.000 0.970 57 Q CA 1.307 57.103 55.803 -0.013 0.000 0.855 57 Q CB -0.066 28.667 28.738 -0.008 0.000 0.911 57 Q HN 0.473 nan 8.270 nan 0.000 0.438 58 R N -0.475 120.014 120.500 -0.018 0.000 2.362 58 R HA 0.207 4.547 4.340 0.000 0.000 0.227 58 R C 1.726 178.020 176.300 -0.011 0.000 0.905 58 R CA 0.507 56.599 56.100 -0.013 0.000 1.067 58 R CB 0.171 30.462 30.300 -0.016 0.000 1.078 58 R HN 0.179 nan 8.270 nan 0.000 0.516 59 A N 1.462 124.275 122.820 -0.012 0.000 1.927 59 A HA -0.257 4.063 4.320 0.000 0.000 0.220 59 A C 1.520 179.102 177.584 -0.003 0.000 1.185 59 A CA 1.864 53.896 52.037 -0.008 0.000 0.639 59 A CB -0.532 18.464 19.000 -0.007 0.000 0.820 59 A HN 0.393 nan 8.150 nan 0.000 0.451 60 N N -0.060 118.639 118.700 -0.001 0.000 2.223 60 N HA -0.090 4.650 4.740 0.000 0.000 0.185 60 N C 1.614 177.124 175.510 -0.000 0.000 1.016 60 N CA 1.556 54.606 53.050 0.001 0.000 0.863 60 N CB -0.456 38.033 38.487 0.003 0.000 0.983 60 N HN 0.630 nan 8.380 nan 0.000 0.429 61 I N 0.832 121.400 120.570 -0.002 0.000 2.193 61 I HA -0.209 3.962 4.170 0.000 0.000 0.240 61 I C 2.329 178.444 176.117 -0.002 0.000 1.084 61 I CA 1.016 62.315 61.300 -0.002 0.000 1.365 61 I CB -0.439 37.559 38.000 -0.004 0.000 1.064 61 I HN 0.127 nan 8.210 nan 0.000 0.410 62 S N 1.201 116.899 115.700 -0.003 0.000 2.440 62 S HA -0.177 4.293 4.470 0.000 0.000 0.240 62 S C 1.634 176.233 174.600 -0.001 0.000 1.014 62 S CA 1.372 59.570 58.200 -0.003 0.000 0.980 62 S CB -0.574 62.623 63.200 -0.004 0.000 0.775 62 S HN 0.425 nan 8.310 nan 0.000 0.499 63 N N 1.194 119.894 118.700 -0.000 0.000 2.182 63 N HA 0.212 4.952 4.740 0.000 0.000 0.186 63 N C 0.633 176.143 175.510 0.001 0.000 1.036 63 N CA 0.869 53.919 53.050 0.001 0.000 0.850 63 N CB -0.125 38.364 38.487 0.002 0.000 1.010 63 N HN 0.364 nan 8.380 nan 0.000 0.432 64 L N 1.272 122.496 121.223 0.001 0.000 2.613 64 L HA 0.224 4.564 4.340 0.000 0.000 0.275 64 L C 0.365 177.235 176.870 0.001 0.000 1.453 64 L CA -0.154 54.687 54.840 0.001 0.000 0.725 64 L CB 0.212 42.272 42.059 0.002 0.000 1.013 64 L HN 0.167 nan 8.230 nan 0.000 0.520 77 D N 0.846 121.251 120.400 0.007 0.000 2.879 77 D HA 0.359 4.999 4.640 0.000 0.000 0.236 77 D C 0.856 177.161 176.300 0.008 0.000 1.171 77 D CA -0.428 53.577 54.000 0.008 0.000 0.868 77 D CB 2.443 43.248 40.800 0.007 0.000 1.598 77 D HN 0.404 nan 8.370 nan 0.000 0.497 78 Q N 2.585 122.391 119.800 0.010 0.000 2.230 78 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 78 Q C 1.201 177.206 176.000 0.009 0.000 0.963 78 Q CA 1.518 57.328 55.803 0.011 0.000 0.866 78 Q CB 0.273 29.020 28.738 0.015 0.000 0.931 78 Q HN 0.365 nan 8.270 nan 0.000 0.452 79 K N -0.118 120.286 120.400 0.007 0.000 2.002 79 K HA -0.163 4.157 4.320 0.000 0.000 0.209 79 K C 2.450 179.054 176.600 0.007 0.000 1.048 79 K CA 1.931 58.220 56.287 0.004 0.000 0.930 79 K CB -0.273 32.229 32.500 0.002 0.000 0.714 79 K HN 0.219 nan 8.250 nan 0.000 0.438 80 K N 1.579 121.984 120.400 0.008 0.000 2.103 80 K HA -0.099 4.221 4.320 0.000 0.000 0.207 80 K C 2.001 178.609 176.600 0.014 0.000 1.048 80 K CA 1.533 57.827 56.287 0.010 0.000 0.930 80 K CB -1.094 31.411 32.500 0.008 0.000 0.716 80 K HN 0.123 nan 8.250 nan 0.000 0.444 81 L N 0.695 121.925 121.223 0.012 0.000 2.083 81 L HA -0.192 4.148 4.340 0.000 0.000 0.209 81 L C 2.116 179.002 176.870 0.025 0.000 1.083 81 L CA 1.313 56.160 54.840 0.013 0.000 0.752 81 L CB -0.550 41.513 42.059 0.006 0.000 0.899 81 L HN 0.423 nan 8.230 nan 0.000 0.433 82 D N -0.229 120.185 120.400 0.023 0.000 2.149 82 D HA -0.163 4.477 4.640 0.000 0.000 0.198 82 D C 2.266 178.591 176.300 0.041 0.000 0.990 82 D CA 1.150 55.166 54.000 0.027 0.000 0.839 82 D CB -0.148 40.656 40.800 0.007 0.000 0.948 82 D HN 0.147 nan 8.370 nan 0.000 0.460 83 V N 1.173 121.107 119.914 0.034 0.000 2.379 83 V HA -0.145 3.976 4.120 0.000 0.000 0.245 83 V C 2.480 178.606 176.094 0.054 0.000 1.044 83 V CA 0.890 63.214 62.300 0.040 0.000 1.036 83 V CB -0.227 31.612 31.823 0.027 0.000 0.664 83 V HN 0.192 nan 8.190 nan 0.000 0.453 84 I N -0.043 120.555 120.570 0.047 0.000 2.394 84 I HA -0.157 4.013 4.170 0.000 0.000 0.251 84 I C 2.481 178.643 176.117 0.076 0.000 1.136 84 I CA 1.180 62.509 61.300 0.049 0.000 1.425 84 I CB -0.487 37.532 38.000 0.031 0.000 1.079 84 I HN 0.257 nan 8.210 nan 0.000 0.425 85 S N 1.066 116.821 115.700 0.093 0.000 2.383 85 S HA -0.121 4.350 4.470 0.000 0.000 0.227 85 S C 1.772 176.511 174.600 0.232 0.000 1.026 85 S CA 1.177 59.470 58.200 0.154 0.000 0.981 85 S CB -0.293 63.002 63.200 0.158 0.000 0.818 85 S HN 0.449 nan 8.310 nan 0.000 0.472 86 N N 1.342 120.160 118.700 0.195 0.000 2.188 86 N HA -0.045 4.695 4.740 0.000 0.000 0.184 86 N C 1.589 177.219 175.510 0.201 0.000 1.018 86 N CA 0.910 54.091 53.050 0.218 0.000 0.858 86 N CB -0.235 38.337 38.487 0.142 0.000 0.989 86 N HN 0.554 nan 8.380 nan 0.000 0.426 87 E N -0.087 120.190 120.200 0.129 0.000 2.152 87 E HA -0.029 4.321 4.350 0.000 0.000 0.192 87 E C 1.790 178.434 176.600 0.073 0.000 0.983 87 E CA 0.430 56.883 56.400 0.088 0.000 0.818 87 E CB 0.215 29.949 29.700 0.056 0.000 0.758 87 E HN 0.065 nan 8.360 nan 0.000 0.467 88 V N 0.922 120.893 119.914 0.095 0.000 2.453 88 V HA -0.204 3.916 4.120 0.000 0.000 0.247 88 V C 1.907 178.023 176.094 0.036 0.000 1.048 88 V CA 1.406 63.741 62.300 0.057 0.000 1.049 88 V CB -0.411 31.459 31.823 0.079 0.000 0.672 88 V HN 0.255 nan 8.190 nan 0.000 0.457 89 F N 1.536 121.433 119.950 -0.088 0.000 2.134 89 F HA -0.197 4.330 4.527 0.000 0.000 0.299 89 F C 2.514 178.202 175.800 -0.186 0.000 1.097 89 F CA 1.961 59.809 58.000 -0.254 0.000 1.264 89 F CB -0.299 38.434 39.000 -0.446 0.000 1.001 89 F HN 0.116 nan 8.300 nan 0.000 0.479 90 S N 0.899 116.573 115.700 -0.044 0.000 2.356 90 S HA -0.207 4.263 4.470 0.000 0.000 0.223 90 S C 1.654 176.144 174.600 -0.183 0.000 1.032 90 S CA 1.424 59.546 58.200 -0.129 0.000 1.005 90 S CB -0.621 62.584 63.200 0.009 0.000 0.867 90 S HN 0.453 nan 8.310 nan 0.000 0.449 91 N N 1.354 119.991 118.700 -0.105 0.000 2.104 91 N HA -0.074 4.667 4.740 0.000 0.000 0.190 91 N C 1.716 177.138 175.510 -0.146 0.000 1.024 91 N CA 1.110 54.103 53.050 -0.095 0.000 0.853 91 N CB -1.044 37.413 38.487 -0.051 0.000 1.008 91 N HN 0.377 nan 8.380 nan 0.000 0.424 92 C N 0.032 119.210 119.300 -0.203 0.000 2.419 92 C HA 0.042 4.503 4.460 0.000 0.000 0.281 92 C C 1.979 176.791 174.990 -0.297 0.000 1.336 92 C CA 0.193 59.075 59.018 -0.227 0.000 1.770 92 C CB -1.084 26.518 27.740 -0.229 0.000 1.929 92 C HN 0.312 nan 8.230 nan 0.000 0.509 93 L N 0.001 120.969 121.223 -0.426 0.000 2.741 93 L HA 0.228 4.568 4.340 0.000 0.000 0.237 93 L C 2.165 178.872 176.870 -0.272 0.000 1.178 93 L CA 0.327 54.913 54.840 -0.423 0.000 0.973 93 L CB -0.632 40.992 42.059 -0.724 0.000 1.255 93 L HN 0.193 nan 8.230 nan 0.000 0.498 94 R N -0.075 120.322 120.500 -0.172 0.000 2.096 94 R HA -0.159 4.182 4.340 0.000 0.000 0.235 94 R C 2.376 178.710 176.300 0.057 0.000 1.127 94 R CA 1.699 57.763 56.100 -0.060 0.000 0.968 94 R CB 0.042 30.322 30.300 -0.033 0.000 0.861 94 R HN 0.492 nan 8.270 nan 0.000 0.440 95 S N -1.269 114.452 115.700 0.034 0.000 2.481 95 S HA 0.015 4.485 4.470 0.000 0.000 0.231 95 S C 1.701 176.387 174.600 0.145 0.000 0.996 95 S CA 1.140 59.405 58.200 0.108 0.000 0.942 95 S CB 0.339 63.557 63.200 0.030 0.000 0.768 95 S HN 0.184 nan 8.310 nan 0.000 0.520 96 S N 0.392 116.084 115.700 -0.013 0.000 2.483 96 S HA 0.578 5.048 4.470 0.000 0.000 0.221 96 S C 0.847 175.248 174.600 -0.332 0.000 1.030 96 S CA 0.280 58.446 58.200 -0.057 0.000 0.925 96 S CB 0.518 63.651 63.200 -0.112 0.000 0.795 96 S HN 0.909 nan 8.310 nan 0.000 0.511 97 G N 1.242 109.589 108.800 -0.756 0.000 2.342 97 G HA2 0.425 4.386 3.960 0.000 0.000 0.297 97 G HA3 0.425 4.386 3.960 0.000 0.000 0.297 97 G C -1.883 172.490 174.900 -0.878 0.000 1.313 97 G CA -1.152 43.183 45.100 -1.275 0.000 0.830 97 G HN 0.231 nan 8.290 nan 0.000 0.506 98 R N -0.628 119.539 120.500 -0.555 0.000 2.540 98 R HA 0.779 5.119 4.340 0.000 0.000 0.287 98 R C -1.185 175.059 176.300 -0.093 0.000 0.980 98 R CA -0.556 55.434 56.100 -0.184 0.000 0.966 98 R CB 1.667 31.950 30.300 -0.027 0.000 1.106 98 R HN 0.342 nan 8.270 nan 0.000 0.480 99 T N 1.133 115.671 114.554 -0.027 0.000 2.824 99 T HA 0.568 4.918 4.350 0.000 0.000 0.282 99 T C -0.387 174.352 174.700 0.066 0.000 0.993 99 T CA -0.570 61.560 62.100 0.049 0.000 0.967 99 T CB 1.808 70.725 68.868 0.082 0.000 0.960 99 T HN 0.794 nan 8.240 nan 0.000 0.441 100 G N 1.619 110.469 108.800 0.082 0.000 2.730 100 G HA2 0.809 4.769 3.960 0.000 0.000 0.289 100 G HA3 0.809 4.769 3.960 0.000 0.000 0.289 100 G C -1.384 173.558 174.900 0.069 0.000 1.341 100 G CA -0.756 44.383 45.100 0.064 0.000 0.932 100 G HN 0.711 nan 8.290 nan 0.000 0.481 101 I N 0.329 120.927 120.570 0.048 0.000 2.465 101 I HA 0.347 4.517 4.170 0.000 0.000 0.291 101 I C -0.461 175.664 176.117 0.013 0.000 1.014 101 I CA -0.651 60.667 61.300 0.031 0.000 1.093 101 I CB 2.401 40.421 38.000 0.033 0.000 1.267 101 I HN 0.187 nan 8.210 nan 0.000 0.431 102 I N 5.685 126.245 120.570 -0.016 0.000 2.308 102 I HA 0.256 4.426 4.170 0.000 0.000 0.293 102 I C 0.805 176.925 176.117 0.005 0.000 1.078 102 I CA -0.270 61.019 61.300 -0.019 0.000 1.292 102 I CB 0.921 38.857 38.000 -0.105 0.000 1.423 102 I HN 0.637 nan 8.210 nan 0.000 0.493 103 A N 5.096 127.937 122.820 0.035 0.000 2.520 103 A HA 0.428 4.749 4.320 0.000 0.000 0.245 103 A C 0.949 178.540 177.584 0.012 0.000 1.072 103 A CA -0.032 52.016 52.037 0.017 0.000 0.761 103 A CB -0.068 18.941 19.000 0.015 0.000 1.004 103 A HN 0.880 nan 8.150 nan 0.000 0.499 104 S N 1.669 117.339 115.700 -0.050 0.000 2.544 104 S HA 0.434 4.904 4.470 0.000 0.000 0.290 104 S C 1.265 175.730 174.600 -0.224 0.000 1.276 104 S CA 0.555 58.677 58.200 -0.129 0.000 1.075 104 S CB -0.096 63.051 63.200 -0.089 0.000 0.849 104 S HN 1.280 nan 8.310 nan 0.000 0.494 105 E N 2.921 122.845 120.200 -0.460 0.000 1.999 105 E HA -0.068 4.283 4.350 0.000 0.000 0.194 105 E C 1.428 177.917 176.600 -0.184 0.000 0.995 105 E CA 1.899 58.073 56.400 -0.377 0.000 0.825 105 E CB -0.673 28.725 29.700 -0.504 0.000 0.777 105 E HN 0.919 nan 8.360 nan 0.000 0.459 106 E N -1.379 118.729 120.200 -0.154 0.000 2.799 106 E HA 0.387 4.737 4.350 0.000 0.000 0.298 106 E C 2.007 178.572 176.600 -0.058 0.000 0.805 106 E CA 0.490 56.841 56.400 -0.082 0.000 1.265 106 E CB 0.216 29.879 29.700 -0.062 0.000 2.052 106 E HN 0.404 nan 8.360 nan 0.000 0.541 107 E N 1.696 121.871 120.200 -0.042 0.000 2.499 107 E HA 0.074 4.424 4.350 0.000 0.000 0.199 107 E C -0.675 175.905 176.600 -0.033 0.000 1.016 107 E CA -0.067 56.318 56.400 -0.025 0.000 0.933 107 E CB -0.197 29.501 29.700 -0.003 0.000 1.050 107 E HN 0.130 nan 8.360 nan 0.000 0.462 108 D N -0.194 120.172 120.400 -0.057 0.000 2.339 108 D HA 0.268 4.908 4.640 0.000 0.000 0.245 108 D C 0.221 176.483 176.300 -0.063 0.000 1.115 108 D CA -0.306 53.657 54.000 -0.062 0.000 0.917 108 D CB 1.995 42.746 40.800 -0.082 0.000 1.192 108 D HN 0.120 nan 8.370 nan 0.000 0.428 109 V N 3.600 123.476 119.914 -0.063 0.000 2.614 109 V HA 0.153 4.273 4.120 0.000 0.000 0.291 109 V C -1.844 174.197 176.094 -0.088 0.000 1.049 109 V CA -1.207 61.055 62.300 -0.064 0.000 1.038 109 V CB 0.963 32.746 31.823 -0.067 0.000 0.980 109 V HN 0.449 nan 8.190 nan 0.000 0.481 110 P HA 0.116 nan 4.420 nan 0.000 0.267 110 P C -0.667 176.573 177.300 -0.100 0.000 1.205 110 P CA 0.064 63.120 63.100 -0.073 0.000 0.765 110 P CB 0.786 32.466 31.700 -0.033 0.000 0.828 111 V N 3.535 123.354 119.914 -0.158 0.000 2.383 111 V HA 0.432 4.552 4.120 0.000 0.000 0.275 111 V C 0.800 176.848 176.094 -0.077 0.000 1.036 111 V CA -0.581 61.610 62.300 -0.183 0.000 0.889 111 V CB 0.882 32.446 31.823 -0.432 0.000 0.985 111 V HN 0.708 nan 8.190 nan 0.000 0.459 112 A N 5.261 128.067 122.820 -0.022 0.000 2.327 112 A HA 0.767 5.087 4.320 0.000 0.000 0.283 112 A C -0.522 177.105 177.584 0.073 0.000 1.127 112 A CA -0.383 51.678 52.037 0.039 0.000 0.810 112 A CB 0.979 20.018 19.000 0.065 0.000 1.066 112 A HN 0.681 nan 8.150 nan 0.000 0.492 113 V N 2.799 122.797 119.914 0.141 0.000 2.483 113 V HA 0.395 4.515 4.120 0.000 0.000 0.297 113 V C -0.303 175.912 176.094 0.202 0.000 1.027 113 V CA -0.633 61.766 62.300 0.165 0.000 0.855 113 V CB 1.581 33.470 31.823 0.110 0.000 0.995 113 V HN 0.968 nan 8.190 nan 0.000 0.424 114 E N 4.095 124.446 120.200 0.252 0.000 2.183 114 E HA 0.415 4.765 4.350 0.000 0.000 0.271 114 E C -1.099 175.549 176.600 0.079 0.000 0.919 114 E CA -0.507 55.984 56.400 0.151 0.000 0.781 114 E CB 2.123 31.910 29.700 0.144 0.000 1.140 114 E HN 0.812 nan 8.360 nan 0.000 0.402 115 E N 2.911 123.107 120.200 -0.006 0.000 2.145 115 E HA 0.222 4.572 4.350 0.000 0.000 0.262 115 E C -0.772 175.775 176.600 -0.088 0.000 0.883 115 E CA -0.568 55.829 56.400 -0.005 0.000 0.748 115 E CB 0.899 30.601 29.700 0.004 0.000 1.140 115 E HN 0.567 nan 8.360 nan 0.000 0.417 116 S N 3.319 119.002 115.700 -0.029 0.000 2.560 116 S HA -0.028 4.442 4.470 0.000 0.000 0.284 116 S C 0.787 175.359 174.600 -0.046 0.000 1.327 116 S CA -0.265 57.891 58.200 -0.072 0.000 1.055 116 S CB 0.349 63.599 63.200 0.085 0.000 0.868 116 S HN 0.534 nan 8.310 nan 0.000 0.506 117 Y N 2.037 122.354 120.300 0.028 0.000 2.256 117 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 117 Y C 2.923 178.828 175.900 0.008 0.000 1.155 117 Y CA 1.382 59.490 58.100 0.014 0.000 1.203 117 Y CB -1.026 37.437 38.460 0.006 0.000 0.980 117 Y HN 0.913 nan 8.280 nan 0.000 0.530 118 S N -1.141 114.652 115.700 0.156 0.000 2.607 118 S HA 0.155 4.625 4.470 0.000 0.000 0.224 118 S C 2.015 176.628 174.600 0.021 0.000 0.969 118 S CA 0.493 58.737 58.200 0.074 0.000 0.927 118 S CB -0.680 62.551 63.200 0.052 0.000 0.772 118 S HN 0.645 nan 8.310 nan 0.000 0.533 119 G N 1.868 110.680 108.800 0.020 0.000 2.189 119 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 119 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 119 G C 0.811 175.658 174.900 -0.088 0.000 0.975 119 G CA 0.500 45.590 45.100 -0.017 0.000 0.644 119 G HN 0.558 nan 8.290 nan 0.000 0.537 120 N N -0.738 117.854 118.700 -0.180 0.000 2.395 120 N HA 0.150 4.890 4.740 0.000 0.000 0.175 120 N C 0.286 175.432 175.510 -0.607 0.000 1.029 120 N CA 0.932 53.703 53.050 -0.464 0.000 0.897 120 N CB 0.106 38.142 38.487 -0.751 0.000 0.991 120 N HN 0.584 nan 8.380 nan 0.000 0.441 121 Y N -0.453 119.871 120.300 0.039 0.000 2.524 121 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 121 Y C -0.321 175.621 175.900 0.070 0.000 1.005 121 Y CA -0.883 57.252 58.100 0.058 0.000 1.025 121 Y CB 2.265 40.753 38.460 0.046 0.000 1.275 121 Y HN -0.302 nan 8.280 nan 0.000 0.460 122 I N 2.984 123.730 120.570 0.294 0.000 2.466 122 I HA 0.421 4.591 4.170 0.000 0.000 0.289 122 I C -1.188 175.120 176.117 0.318 0.000 1.026 122 I CA -1.049 60.397 61.300 0.243 0.000 1.078 122 I CB 1.873 39.988 38.000 0.192 0.000 1.249 122 I HN 0.250 nan 8.210 nan 0.000 0.429 123 V N 7.080 127.165 119.914 0.286 0.000 2.398 123 V HA 0.323 4.443 4.120 0.000 0.000 0.286 123 V C -0.023 176.287 176.094 0.360 0.000 1.026 123 V CA -0.640 61.866 62.300 0.343 0.000 0.868 123 V CB 1.935 33.969 31.823 0.352 0.000 0.982 123 V HN 0.384 nan 8.190 nan 0.000 0.443 124 V N 6.155 126.304 119.914 0.391 0.000 2.328 124 V HA 0.409 4.529 4.120 0.000 0.000 0.278 124 V C -0.591 175.676 176.094 0.287 0.000 1.021 124 V CA -0.390 62.100 62.300 0.317 0.000 0.838 124 V CB 1.092 33.124 31.823 0.349 0.000 0.999 124 V HN 0.703 nan 8.190 nan 0.000 0.447 125 F N 3.735 123.636 119.950 -0.081 0.000 2.449 125 F HA 0.563 5.090 4.527 0.000 0.000 0.342 125 F C -0.026 175.661 175.800 -0.187 0.000 1.127 125 F CA -0.697 57.160 58.000 -0.239 0.000 0.975 125 F CB 1.378 39.787 39.000 -0.985 0.000 1.146 125 F HN 0.414 nan 8.300 nan 0.000 0.444 126 D N 8.788 128.927 120.400 -0.435 0.000 2.347 126 D HA 0.254 4.894 4.640 0.000 0.000 0.235 126 D C -1.568 174.352 176.300 -0.633 0.000 1.149 126 D CA -2.113 51.660 54.000 -0.378 0.000 0.850 126 D CB 1.654 42.310 40.800 -0.241 0.000 1.061 126 D HN 0.266 nan 8.370 nan 0.000 0.487 127 P HA -0.112 nan 4.420 nan 0.000 0.215 127 P C 0.100 177.328 177.300 -0.121 0.000 1.157 127 P CA 0.969 63.919 63.100 -0.249 0.000 0.868 127 P CB 0.795 32.529 31.700 0.057 0.000 0.788 128 L N -0.902 120.274 121.223 -0.079 0.000 2.341 128 L HA 0.303 4.643 4.340 0.000 0.000 0.254 128 L C 0.685 177.525 176.870 -0.049 0.000 1.040 128 L CA -0.741 54.101 54.840 0.004 0.000 0.837 128 L CB 1.962 44.046 42.059 0.042 0.000 1.425 128 L HN -0.218 nan 8.230 nan 0.000 0.414 129 D N -0.845 119.533 120.400 -0.037 0.000 2.340 129 D HA 0.279 4.919 4.640 0.000 0.000 0.217 129 D C 0.320 176.592 176.300 -0.046 0.000 1.081 129 D CA 0.112 54.069 54.000 -0.071 0.000 0.842 129 D CB 0.910 41.650 40.800 -0.101 0.000 0.934 129 D HN 0.582 nan 8.370 nan 0.000 0.511 130 G N -1.026 107.761 108.800 -0.023 0.000 2.495 130 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 130 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 130 G C -0.390 174.509 174.900 -0.002 0.000 1.397 130 G CA -0.210 44.885 45.100 -0.009 0.000 0.790 130 G HN 0.139 nan 8.290 nan 0.000 0.486 131 S N -1.696 114.007 115.700 0.004 0.000 2.730 131 S HA 0.473 4.943 4.470 0.000 0.000 0.244 131 S C 0.597 175.205 174.600 0.013 0.000 1.022 131 S CA 0.597 58.800 58.200 0.004 0.000 1.014 131 S CB 0.494 63.691 63.200 -0.004 0.000 0.963 131 S HN 1.207 nan 8.310 nan 0.000 0.540 132 S N 1.039 116.751 115.700 0.021 0.000 2.489 132 S HA 0.467 4.937 4.470 0.000 0.000 0.291 132 S C 0.650 175.265 174.600 0.025 0.000 1.151 132 S CA -0.566 57.650 58.200 0.027 0.000 1.082 132 S CB 0.831 64.056 63.200 0.041 0.000 1.019 132 S HN 0.234 nan 8.310 nan 0.000 0.492 133 N N 2.743 121.457 118.700 0.023 0.000 2.216 133 N HA -0.042 4.698 4.740 0.000 0.000 0.183 133 N C 1.526 177.050 175.510 0.024 0.000 1.017 133 N CA 0.866 53.929 53.050 0.021 0.000 0.861 133 N CB -0.670 37.828 38.487 0.019 0.000 0.986 133 N HN 0.627 nan 8.380 nan 0.000 0.428 134 L N 1.454 122.694 121.223 0.028 0.000 1.989 134 L HA -0.146 4.195 4.340 0.000 0.000 0.211 134 L C 0.929 177.817 176.870 0.029 0.000 1.071 134 L CA 1.966 56.825 54.840 0.032 0.000 0.749 134 L CB -0.742 41.342 42.059 0.041 0.000 0.890 134 L HN 0.025 nan 8.230 nan 0.000 0.431 135 D N -0.336 120.083 120.400 0.031 0.000 2.371 135 D HA 0.040 4.681 4.640 0.000 0.000 0.221 135 D C 1.427 177.733 176.300 0.009 0.000 0.986 135 D CA 1.081 55.093 54.000 0.019 0.000 0.899 135 D CB 0.036 40.853 40.800 0.029 0.000 0.902 135 D HN 0.512 nan 8.370 nan 0.000 0.530 136 A N -0.180 122.651 122.820 0.018 0.000 2.574 136 A HA 0.561 4.881 4.320 0.000 0.000 0.283 136 A C 1.846 179.445 177.584 0.025 0.000 1.270 136 A CA 0.332 52.384 52.037 0.024 0.000 0.945 136 A CB 0.225 19.243 19.000 0.029 0.000 1.127 136 A HN 0.087 nan 8.150 nan 0.000 0.522 137 A N -0.086 122.746 122.820 0.020 0.000 1.969 137 A HA 0.066 4.387 4.320 0.000 0.000 0.218 137 A C 1.878 179.476 177.584 0.023 0.000 1.169 137 A CA 2.216 54.265 52.037 0.021 0.000 0.635 137 A CB -0.403 18.609 19.000 0.019 0.000 0.810 137 A HN 1.272 nan 8.150 nan 0.000 0.445 138 V N -4.117 115.811 119.914 0.022 0.000 3.562 138 V HA 0.381 4.501 4.120 0.000 0.000 0.270 138 V C 0.384 176.500 176.094 0.038 0.000 1.418 138 V CA 0.782 63.098 62.300 0.027 0.000 1.033 138 V CB -0.443 31.393 31.823 0.021 0.000 0.820 138 V HN 0.789 nan 8.190 nan 0.000 0.441 139 S N -1.158 114.563 115.700 0.035 0.000 2.565 139 S HA 0.769 5.239 4.470 0.000 0.000 0.269 139 S C -0.628 174.001 174.600 0.049 0.000 1.153 139 S CA 0.226 58.455 58.200 0.048 0.000 0.835 139 S CB 2.202 65.414 63.200 0.020 0.000 1.122 139 S HN 0.650 nan 8.310 nan 0.000 0.462 140 T N -0.552 114.057 114.554 0.093 0.000 2.665 140 T HA 0.869 5.219 4.350 0.000 0.000 0.303 140 T C -0.765 173.996 174.700 0.101 0.000 1.334 140 T CA 0.081 62.242 62.100 0.101 0.000 1.011 140 T CB 1.130 70.077 68.868 0.131 0.000 1.573 140 T HN 2.032 nan 8.240 nan 0.000 0.492 141 G N 0.613 109.460 108.800 0.078 0.000 2.547 141 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 141 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 141 G C -1.466 173.427 174.900 -0.012 0.000 1.471 141 G CA -0.478 44.549 45.100 -0.122 0.000 0.798 141 G HN 0.778 nan 8.290 nan 0.000 0.504 142 S N -0.662 115.021 115.700 -0.029 0.000 2.608 142 S HA 0.772 5.242 4.470 0.000 0.000 0.291 142 S C -0.220 174.307 174.600 -0.122 0.000 1.146 142 S CA -0.440 57.692 58.200 -0.114 0.000 1.043 142 S CB 1.295 64.480 63.200 -0.026 0.000 1.037 142 S HN 0.525 nan 8.310 nan 0.000 0.520 143 I N 2.792 123.215 120.570 -0.244 0.000 2.545 143 I HA 0.595 4.765 4.170 0.000 0.000 0.292 143 I C -1.139 174.906 176.117 -0.119 0.000 1.040 143 I CA -0.806 60.379 61.300 -0.191 0.000 1.068 143 I CB 1.523 39.398 38.000 -0.209 0.000 1.251 143 I HN 0.671 nan 8.210 nan 0.000 0.424 144 F N 2.779 122.704 119.950 -0.041 0.000 2.626 144 F HA 0.968 5.495 4.527 0.000 0.000 0.311 144 F C -0.327 175.497 175.800 0.040 0.000 1.088 144 F CA -1.078 56.962 58.000 0.067 0.000 0.949 144 F CB 1.554 40.713 39.000 0.265 0.000 1.322 144 F HN 0.416 nan 8.300 nan 0.000 0.461 145 G N 1.610 110.532 108.800 0.204 0.000 2.591 145 G HA2 0.699 4.660 3.960 0.000 0.000 0.306 145 G HA3 0.699 4.660 3.960 0.000 0.000 0.306 145 G C -1.936 172.957 174.900 -0.012 0.000 1.334 145 G CA -0.981 44.092 45.100 -0.045 0.000 0.981 145 G HN 0.777 nan 8.290 nan 0.000 0.491 146 I N 1.283 121.720 120.570 -0.222 0.000 2.436 146 I HA 0.396 4.566 4.170 0.000 0.000 0.289 146 I C -1.077 174.863 176.117 -0.296 0.000 1.010 146 I CA -0.764 60.496 61.300 -0.067 0.000 1.098 146 I CB 1.755 39.777 38.000 0.036 0.000 1.266 146 I HN 0.408 nan 8.210 nan 0.000 0.434 147 Y N 3.003 123.371 120.300 0.113 0.000 2.509 147 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 147 Y C 0.464 176.442 175.900 0.131 0.000 1.038 147 Y CA -0.924 57.219 58.100 0.072 0.000 1.089 147 Y CB 2.075 40.554 38.460 0.031 0.000 1.241 147 Y HN 0.397 nan 8.280 nan 0.000 0.468 148 S N 5.116 120.942 115.700 0.210 0.000 2.466 148 S HA 0.392 4.862 4.470 0.000 0.000 0.313 148 S C -2.599 172.043 174.600 0.069 0.000 1.078 148 S CA -1.714 56.548 58.200 0.102 0.000 1.115 148 S CB -0.181 63.059 63.200 0.066 0.000 1.006 148 S HN 0.342 nan 8.310 nan 0.000 0.487 149 P HA 0.273 nan 4.420 nan 0.000 0.276 149 P C -0.206 177.094 177.300 -0.000 0.000 1.244 149 P CA -0.481 62.637 63.100 0.029 0.000 0.801 149 P CB 0.583 32.298 31.700 0.025 0.000 1.006 150 N N -0.599 118.101 118.700 -0.000 0.000 2.205 150 N HA 0.096 4.836 4.740 0.000 0.000 0.201 150 N C 0.133 175.639 175.510 -0.008 0.000 1.128 150 N CA 0.065 53.111 53.050 -0.006 0.000 0.867 150 N CB 0.170 38.656 38.487 -0.003 0.000 0.996 150 N HN 0.565 nan 8.380 nan 0.000 0.503 151 D N 0.314 120.710 120.400 -0.007 0.000 2.643 151 D HA 0.444 5.084 4.640 0.000 0.000 0.283 151 D C -1.558 174.742 176.300 -0.001 0.000 1.242 151 D CA -0.717 53.280 54.000 -0.005 0.000 0.863 151 D CB 1.178 41.974 40.800 -0.006 0.000 1.382 151 D HN 0.115 nan 8.370 nan 0.000 0.444 152 E N -0.566 119.636 120.200 0.003 0.000 2.156 152 E HA 0.501 4.852 4.350 0.000 0.000 0.279 152 E C -0.197 176.408 176.600 0.009 0.000 0.965 152 E CA -0.650 55.756 56.400 0.009 0.000 0.789 152 E CB 1.727 31.436 29.700 0.014 0.000 1.098 152 E HN 0.623 nan 8.360 nan 0.000 0.397 153 c N 2.627 121.234 118.600 0.012 0.000 4.154 153 c HA 0.199 4.769 4.570 0.000 0.000 0.218 153 c C 0.645 174.746 174.090 0.017 0.000 2.068 153 c CA -0.420 55.916 56.329 0.011 0.000 1.321 153 c CB -0.778 41.736 42.510 0.006 0.000 1.644 153 c HN 0.617 nan 8.230 nan 0.000 0.686 154 L N 1.329 122.565 121.223 0.022 0.000 2.453 154 L HA 0.459 4.799 4.340 0.000 0.000 0.274 154 L C -1.713 175.175 176.870 0.030 0.000 1.270 154 L CA 0.773 55.629 54.840 0.026 0.000 0.822 154 L CB -1.401 40.675 42.059 0.029 0.000 1.091 154 L HN 0.389 nan 8.230 nan 0.000 0.546 155 P HA 0.541 nan 4.420 nan 0.000 0.388 155 P C -1.025 176.299 177.300 0.039 0.000 1.710 155 P CA 0.016 63.139 63.100 0.039 0.000 1.476 155 P CB 1.137 32.856 31.700 0.031 0.000 2.628 156 D N -2.317 118.113 120.400 0.050 0.000 8.589 156 D HA 0.454 5.095 4.640 0.000 0.000 0.344 156 D C 0.114 176.440 176.300 0.042 0.000 2.817 156 D CA 0.951 54.980 54.000 0.047 0.000 1.929 156 D CB -1.434 39.386 40.800 0.034 0.000 1.170 156 D HN 1.769 nan 8.370 nan 0.000 1.202 163 D N -0.947 119.467 120.400 0.023 0.000 2.738 163 D HA 0.141 4.782 4.640 0.000 0.000 0.058 163 D C 1.244 177.561 176.300 0.028 0.000 1.520 163 D CA 1.128 55.143 54.000 0.024 0.000 0.725 163 D CB -1.042 39.773 40.800 0.025 0.000 3.155 163 D HN 1.097 nan 8.370 nan 0.000 0.211 164 N N -0.144 118.576 118.700 0.033 0.000 2.775 164 N HA -0.231 4.509 4.740 0.000 0.000 0.161 164 N C 0.319 175.849 175.510 0.034 0.000 0.174 164 N CA 2.449 55.522 53.050 0.038 0.000 2.080 164 N CB -1.387 37.124 38.487 0.040 0.000 1.102 164 N HN 0.643 nan 8.380 nan 0.000 0.476 165 T N 2.811 117.382 114.554 0.028 0.000 2.800 165 T HA 0.127 4.478 4.350 0.000 0.000 0.283 165 T C 0.344 175.060 174.700 0.025 0.000 0.999 165 T CA 0.381 62.497 62.100 0.025 0.000 1.176 165 T CB 0.007 68.888 68.868 0.022 0.000 0.973 165 T HN 0.131 nan 8.240 nan 0.000 0.519 166 L N 2.979 124.218 121.223 0.025 0.000 2.350 166 L HA 0.524 4.864 4.340 0.000 0.000 0.275 166 L C 1.342 178.226 176.870 0.023 0.000 1.099 166 L CA -0.690 54.164 54.840 0.024 0.000 0.808 166 L CB 0.619 42.691 42.059 0.022 0.000 1.149 166 L HN 0.708 nan 8.230 nan 0.000 0.442 167 G N 0.483 109.295 108.800 0.021 0.000 2.557 167 G HA2 0.224 4.184 3.960 0.000 0.000 0.292 167 G HA3 0.224 4.184 3.960 0.000 0.000 0.292 167 G C 0.787 175.699 174.900 0.020 0.000 1.237 167 G CA -0.272 44.840 45.100 0.021 0.000 0.978 167 G HN 0.654 nan 8.290 nan 0.000 0.498 168 T N 0.355 114.922 114.554 0.021 0.000 2.653 168 T HA -0.150 4.200 4.350 0.000 0.000 0.268 168 T C 2.240 176.946 174.700 0.010 0.000 1.035 168 T CA 1.958 64.070 62.100 0.019 0.000 1.154 168 T CB -0.117 68.762 68.868 0.019 0.000 0.862 168 T HN 0.512 nan 8.240 nan 0.000 0.441 169 E N 0.945 121.151 120.200 0.010 0.000 2.072 169 E HA -0.085 4.266 4.350 0.000 0.000 0.191 169 E C 2.271 178.873 176.600 0.004 0.000 0.985 169 E CA 1.079 57.483 56.400 0.006 0.000 0.801 169 E CB -0.338 29.366 29.700 0.007 0.000 0.750 169 E HN 0.606 nan 8.360 nan 0.000 0.452 170 E N 1.069 121.273 120.200 0.007 0.000 2.072 170 E HA -0.152 4.198 4.350 0.000 0.000 0.191 170 E C 2.205 178.806 176.600 0.002 0.000 0.985 170 E CA 0.944 57.349 56.400 0.007 0.000 0.801 170 E CB -0.068 29.640 29.700 0.014 0.000 0.750 170 E HN 0.286 nan 8.360 nan 0.000 0.452 171 Q N 0.156 119.957 119.800 0.002 0.000 2.096 171 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 171 Q C 2.289 178.277 176.000 -0.020 0.000 0.982 171 Q CA 1.524 57.323 55.803 -0.007 0.000 0.850 171 Q CB -0.194 28.538 28.738 -0.010 0.000 0.901 171 Q HN 0.014 nan 8.270 nan 0.000 0.422 172 R N 0.929 121.419 120.500 -0.017 0.000 2.075 172 R HA -0.104 4.236 4.340 0.000 0.000 0.232 172 R C 2.204 178.487 176.300 -0.030 0.000 1.126 172 R CA 1.667 57.752 56.100 -0.025 0.000 0.963 172 R CB -1.337 28.954 30.300 -0.015 0.000 0.858 172 R HN 0.365 nan 8.270 nan 0.000 0.435 173 c N 0.012 118.600 118.600 -0.020 0.000 2.388 173 c HA -0.076 4.494 4.570 0.000 0.000 0.277 173 c C 2.562 176.629 174.090 -0.038 0.000 1.210 173 c CA 1.240 57.556 56.329 -0.023 0.000 1.743 173 c CB -1.167 41.336 42.510 -0.011 0.000 2.047 173 c HN 0.667 nan 8.230 nan 0.000 0.458 174 I N 0.535 121.085 120.570 -0.033 0.000 2.248 174 I HA -0.186 3.984 4.170 0.000 0.000 0.248 174 I C 2.388 178.444 176.117 -0.102 0.000 1.107 174 I CA 1.635 62.904 61.300 -0.052 0.000 1.373 174 I CB -0.340 37.650 38.000 -0.017 0.000 1.055 174 I HN 0.257 nan 8.210 nan 0.000 0.418 175 V N 0.657 120.516 119.914 -0.092 0.000 2.548 175 V HA -0.227 3.893 4.120 0.000 0.000 0.249 175 V C 1.820 177.841 176.094 -0.123 0.000 1.055 175 V CA 1.991 64.213 62.300 -0.129 0.000 1.065 175 V CB -0.830 30.930 31.823 -0.106 0.000 0.681 175 V HN 0.485 nan 8.190 nan 0.000 0.462 176 N N -0.479 118.169 118.700 -0.086 0.000 2.333 176 N HA -0.068 4.672 4.740 0.000 0.000 0.178 176 N C 1.654 177.119 175.510 -0.075 0.000 1.018 176 N CA 0.765 53.773 53.050 -0.070 0.000 0.882 176 N CB 0.140 38.601 38.487 -0.045 0.000 0.984 176 N HN 0.257 nan 8.380 nan 0.000 0.434 177 V N 0.646 120.510 119.914 -0.083 0.000 2.719 177 V HA -0.032 4.088 4.120 0.000 0.000 0.252 177 V C 0.448 176.471 176.094 -0.119 0.000 1.065 177 V CA 0.688 62.944 62.300 -0.074 0.000 1.086 177 V CB -0.046 31.746 31.823 -0.051 0.000 0.700 177 V HN 0.356 nan 8.190 nan 0.000 0.467 178 C N 1.936 121.087 119.300 -0.248 0.000 2.225 178 C HA 0.474 4.934 4.460 0.000 0.000 0.328 178 C C 0.286 175.080 174.990 -0.327 0.000 1.187 178 C CA -0.891 57.819 59.018 -0.512 0.000 1.665 178 C CB -0.930 26.118 27.740 -1.153 0.000 2.253 178 C HN 0.501 nan 8.230 nan 0.000 0.497 179 Q N 3.540 123.295 119.800 -0.075 0.000 2.456 179 Q HA 0.182 4.522 4.340 0.000 0.000 0.252 179 Q C -1.941 174.130 176.000 0.119 0.000 1.042 179 Q CA -1.559 54.246 55.803 0.003 0.000 0.766 179 Q CB 1.713 30.457 28.738 0.011 0.000 1.196 179 Q HN 0.422 nan 8.270 nan 0.000 0.504 180 P HA -0.239 nan 4.420 nan 0.000 0.216 180 P C 1.217 178.553 177.300 0.060 0.000 1.154 180 P CA 1.619 64.805 63.100 0.143 0.000 0.865 180 P CB 0.236 31.985 31.700 0.080 0.000 0.789 181 G N -1.614 107.219 108.800 0.055 0.000 2.650 181 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 181 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 181 G C 1.382 176.314 174.900 0.053 0.000 1.136 181 G CA 1.086 46.220 45.100 0.056 0.000 0.789 181 G HN 0.460 nan 8.290 nan 0.000 0.536 182 S N 0.117 115.846 115.700 0.049 0.000 2.882 182 S HA 0.002 4.472 4.470 0.000 0.000 0.258 182 S C 1.296 175.923 174.600 0.045 0.000 1.081 182 S CA 0.550 58.777 58.200 0.046 0.000 0.886 182 S CB -0.102 63.121 63.200 0.039 0.000 0.855 182 S HN 0.284 nan 8.310 nan 0.000 0.467 183 N N 1.604 120.346 118.700 0.069 0.000 2.275 183 N HA 0.262 5.002 4.740 0.000 0.000 0.236 183 N C -0.395 175.139 175.510 0.040 0.000 1.154 183 N CA -0.439 52.656 53.050 0.074 0.000 0.866 183 N CB -0.016 38.530 38.487 0.099 0.000 1.093 183 N HN 0.408 nan 8.380 nan 0.000 0.515 184 L N 1.253 122.410 121.223 -0.110 0.000 2.433 184 L HA 0.303 4.643 4.340 0.000 0.000 0.284 184 L C 0.693 177.246 176.870 -0.528 0.000 1.120 184 L CA -0.001 54.527 54.840 -0.520 0.000 0.879 184 L CB -0.095 41.575 42.059 -0.650 0.000 1.232 184 L HN 0.181 nan 8.230 nan 0.000 0.454 185 L N 4.392 125.400 121.223 -0.359 0.000 2.221 185 L HA 0.387 4.728 4.340 0.000 0.000 0.202 185 L C 0.892 177.701 176.870 -0.102 0.000 1.074 185 L CA 0.632 55.387 54.840 -0.142 0.000 0.795 185 L CB -0.256 41.809 42.059 0.009 0.000 0.960 185 L HN 0.746 nan 8.230 nan 0.000 0.458 186 A N -0.697 122.026 122.820 -0.161 0.000 2.556 186 A HA 0.873 5.194 4.320 0.000 0.000 0.294 186 A C -1.373 176.180 177.584 -0.052 0.000 1.091 186 A CA -0.011 52.046 52.037 0.033 0.000 0.704 186 A CB 1.653 20.727 19.000 0.124 0.000 1.300 186 A HN 0.062 nan 8.150 nan 0.000 0.406 187 A N -0.474 122.383 122.820 0.063 0.000 2.606 187 A HA 0.992 5.312 4.320 0.000 0.000 0.293 187 A C -0.193 177.156 177.584 -0.391 0.000 1.082 187 A CA -0.015 51.914 52.037 -0.180 0.000 0.685 187 A CB 1.353 20.313 19.000 -0.068 0.000 1.284 187 A HN 2.595 nan 8.150 nan 0.000 0.408 188 G N -1.115 107.031 108.800 -1.090 0.000 2.488 188 G HA2 0.734 4.694 3.960 0.000 0.000 0.301 188 G HA3 0.734 4.694 3.960 0.000 0.000 0.301 188 G C -1.539 172.746 174.900 -1.026 0.000 1.339 188 G CA 0.227 44.671 45.100 -1.093 0.000 0.803 188 G HN 2.083 nan 8.290 nan 0.000 0.482 189 Y N -2.799 117.104 120.300 -0.663 0.000 2.609 189 Y HA 0.747 5.297 4.550 0.000 0.000 0.336 189 Y C -0.924 174.784 175.900 -0.320 0.000 1.129 189 Y CA -1.706 56.160 58.100 -0.391 0.000 1.040 189 Y CB 1.351 39.641 38.460 -0.283 0.000 1.310 189 Y HN 0.741 nan 8.280 nan 0.000 0.460 190 C N 5.174 124.480 119.300 0.010 0.000 2.322 190 C HA 0.660 5.120 4.460 0.000 0.000 0.324 190 C C -0.262 174.520 174.990 -0.347 0.000 1.249 190 C CA -0.709 58.260 59.018 -0.082 0.000 1.453 190 C CB -0.060 27.751 27.740 0.119 0.000 2.145 190 C HN 0.974 nan 8.230 nan 0.000 0.466 191 M N 6.112 125.580 119.600 -0.219 0.000 2.188 191 M HA 0.457 4.937 4.480 0.000 0.000 0.357 191 M C -1.616 174.454 176.300 -0.382 0.000 1.204 191 M CA -0.042 55.077 55.300 -0.302 0.000 1.095 191 M CB 0.629 33.136 32.600 -0.155 0.000 1.604 191 M HN 0.723 nan 8.290 nan 0.000 0.464 192 Y N 4.318 124.668 120.300 0.083 0.000 2.491 192 Y HA 0.482 5.033 4.550 0.000 0.000 0.334 192 Y C 0.394 176.320 175.900 0.043 0.000 0.969 192 Y CA -0.440 57.706 58.100 0.077 0.000 1.241 192 Y CB 0.533 39.040 38.460 0.079 0.000 1.105 192 Y HN 0.793 nan 8.280 nan 0.000 0.503 193 S N -0.463 115.320 115.700 0.140 0.000 3.341 193 S HA 0.261 4.731 4.470 0.000 0.000 0.326 193 S C 1.160 175.806 174.600 0.077 0.000 1.178 193 S CA -0.033 58.218 58.200 0.085 0.000 1.002 193 S CB 0.338 63.564 63.200 0.044 0.000 1.385 193 S HN 0.402 nan 8.310 nan 0.000 0.710 194 S N 0.982 116.717 115.700 0.058 0.000 2.420 194 S HA 0.054 4.524 4.470 0.000 0.000 0.237 194 S C 0.988 175.620 174.600 0.054 0.000 1.023 194 S CA 1.066 59.297 58.200 0.051 0.000 0.991 194 S CB -1.125 62.102 63.200 0.044 0.000 0.792 194 S HN 1.549 nan 8.310 nan 0.000 0.488 195 S N -0.574 115.162 115.700 0.060 0.000 2.671 195 S HA 0.752 5.223 4.470 0.000 0.000 0.299 195 S C -0.954 173.698 174.600 0.087 0.000 1.116 195 S CA -0.929 57.310 58.200 0.066 0.000 0.912 195 S CB 1.922 65.160 63.200 0.063 0.000 1.130 195 S HN 0.124 nan 8.310 nan 0.000 0.501 196 V N 2.266 122.253 119.914 0.121 0.000 2.357 196 V HA 0.489 4.609 4.120 0.000 0.000 0.284 196 V C -0.935 175.301 176.094 0.237 0.000 1.018 196 V CA -0.628 61.787 62.300 0.192 0.000 0.841 196 V CB 0.977 32.953 31.823 0.255 0.000 0.991 196 V HN 0.755 nan 8.190 nan 0.000 0.437 197 I N 5.373 126.033 120.570 0.151 0.000 2.389 197 I HA 0.400 4.570 4.170 0.000 0.000 0.288 197 I C -0.687 175.497 176.117 0.111 0.000 0.999 197 I CA -0.450 60.925 61.300 0.126 0.000 1.129 197 I CB 1.547 39.491 38.000 -0.093 0.000 1.288 197 I HN 0.522 nan 8.210 nan 0.000 0.444 198 F N 7.258 127.217 119.950 0.015 0.000 2.385 198 F HA 0.552 5.079 4.527 0.000 0.000 0.360 198 F C -0.494 175.228 175.800 -0.130 0.000 1.122 198 F CA -0.456 57.434 58.000 -0.183 0.000 1.090 198 F CB 1.164 39.772 39.000 -0.654 0.000 1.150 198 F HN 0.133 nan 8.300 nan 0.000 0.472 199 V N 7.631 127.155 119.914 -0.651 0.000 2.459 199 V HA 0.601 4.721 4.120 0.000 0.000 0.295 199 V C -0.867 174.899 176.094 -0.547 0.000 1.029 199 V CA -0.701 61.250 62.300 -0.581 0.000 0.874 199 V CB 1.487 32.714 31.823 -0.992 0.000 0.985 199 V HN 0.707 nan 8.190 nan 0.000 0.438 200 L N 4.099 125.217 121.223 -0.174 0.000 2.465 200 L HA 0.905 5.245 4.340 0.000 0.000 0.257 200 L C -0.695 176.252 176.870 0.128 0.000 0.988 200 L CA 0.136 54.953 54.840 -0.038 0.000 0.827 200 L CB 2.675 44.830 42.059 0.159 0.000 1.397 200 L HN 0.672 nan 8.230 nan 0.000 0.410 201 T N 3.778 118.438 114.554 0.177 0.000 3.011 201 T HA 0.488 4.838 4.350 0.000 0.000 0.303 201 T C 0.163 175.061 174.700 0.329 0.000 0.997 201 T CA -0.330 61.925 62.100 0.258 0.000 1.007 201 T CB 0.568 69.509 68.868 0.121 0.000 1.017 201 T HN 0.686 nan 8.240 nan 0.000 0.443 202 I N 2.146 122.921 120.570 0.341 0.000 3.856 202 I HA 0.624 4.794 4.170 0.000 0.000 0.333 202 I C 1.230 177.511 176.117 0.273 0.000 1.525 202 I CA -0.164 61.309 61.300 0.287 0.000 1.173 202 I CB -0.151 37.987 38.000 0.229 0.000 1.175 202 I HN 0.857 nan 8.210 nan 0.000 0.424 203 G N 2.059 111.043 108.800 0.307 0.000 2.179 203 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 203 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 203 G C 0.243 175.228 174.900 0.142 0.000 0.990 203 G CA -0.103 45.148 45.100 0.252 0.000 0.646 203 G HN 0.447 nan 8.290 nan 0.000 0.517 204 K N 0.325 120.835 120.400 0.183 0.000 3.309 204 K HA 0.554 4.875 4.320 0.000 0.000 0.187 204 K C 0.506 177.274 176.600 0.280 0.000 1.085 204 K CA 0.542 56.941 56.287 0.186 0.000 0.867 204 K CB 0.881 33.493 32.500 0.186 0.000 0.846 204 K HN 1.576 nan 8.250 nan 0.000 0.522 205 G N -0.366 108.536 108.800 0.171 0.000 2.570 205 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 205 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 205 G C -1.280 173.696 174.900 0.128 0.000 1.257 205 G CA -1.144 44.009 45.100 0.088 0.000 0.846 205 G HN 0.028 nan 8.290 nan 0.000 0.627 206 V N 0.927 120.752 119.914 -0.149 0.000 2.370 206 V HA 0.695 4.815 4.120 0.000 0.000 0.279 206 V C -0.303 175.477 176.094 -0.524 0.000 1.029 206 V CA -0.274 61.920 62.300 -0.177 0.000 0.870 206 V CB 0.800 32.512 31.823 -0.184 0.000 0.984 206 V HN 0.585 nan 8.190 nan 0.000 0.451 207 F N 3.382 123.227 119.950 -0.176 0.000 2.520 207 F HA 0.632 5.159 4.527 0.000 0.000 0.322 207 F C -0.015 175.534 175.800 -0.418 0.000 1.103 207 F CA -0.909 56.869 58.000 -0.370 0.000 0.926 207 F CB 2.107 40.742 39.000 -0.608 0.000 1.154 207 F HN 0.159 nan 8.300 nan 0.000 0.453 208 V N 4.270 123.930 119.914 -0.424 0.000 2.347 208 V HA 0.404 4.524 4.120 0.000 0.000 0.280 208 V C -0.748 175.067 176.094 -0.466 0.000 1.021 208 V CA -0.835 61.285 62.300 -0.299 0.000 0.847 208 V CB 0.791 32.502 31.823 -0.187 0.000 0.990 208 V HN 0.487 nan 8.190 nan 0.000 0.444 209 F N 1.779 121.745 119.950 0.027 0.000 2.467 209 F HA 0.518 5.045 4.527 0.000 0.000 0.336 209 F C 0.753 176.697 175.800 0.241 0.000 1.123 209 F CA -0.610 57.460 58.000 0.117 0.000 0.964 209 F CB 1.887 40.961 39.000 0.124 0.000 1.136 209 F HN 0.317 nan 8.300 nan 0.000 0.447 210 T N 4.634 119.398 114.554 0.350 0.000 2.771 210 T HA 0.295 4.646 4.350 0.000 0.000 0.291 210 T C -0.358 174.515 174.700 0.289 0.000 0.954 210 T CA -0.464 61.815 62.100 0.297 0.000 1.045 210 T CB 0.987 69.947 68.868 0.153 0.000 0.917 210 T HN 0.367 nan 8.240 nan 0.000 0.484 211 L N 3.699 125.037 121.223 0.192 0.000 2.462 211 L HA 0.199 4.540 4.340 0.000 0.000 0.272 211 L C 0.205 177.024 176.870 -0.085 0.000 1.166 211 L CA 0.151 54.881 54.840 -0.184 0.000 0.880 211 L CB 0.218 42.079 42.059 -0.331 0.000 1.142 211 L HN 0.509 nan 8.230 nan 0.000 0.473 212 D N 7.410 127.751 120.400 -0.098 0.000 2.428 212 D HA 0.264 4.904 4.640 0.000 0.000 0.221 212 D C -1.826 174.395 176.300 -0.133 0.000 1.123 212 D CA -1.963 52.006 54.000 -0.052 0.000 0.869 212 D CB 1.556 42.390 40.800 0.056 0.000 1.032 212 D HN 0.379 nan 8.370 nan 0.000 0.506 213 P HA -0.090 nan 4.420 nan 0.000 0.220 213 P C 1.793 178.956 177.300 -0.229 0.000 1.148 213 P CA 0.594 63.603 63.100 -0.152 0.000 0.803 213 P CB 0.434 32.071 31.700 -0.106 0.000 0.782 214 L N -2.297 118.685 121.223 -0.402 0.000 2.093 214 L HA -0.118 4.222 4.340 0.000 0.000 0.208 214 L C 1.849 178.329 176.870 -0.648 0.000 1.085 214 L CA 1.647 56.079 54.840 -0.681 0.000 0.755 214 L CB -0.814 40.478 42.059 -1.277 0.000 0.904 214 L HN 0.016 nan 8.230 nan 0.000 0.435 215 Y N -1.093 119.183 120.300 -0.039 0.000 2.531 215 Y HA 0.329 4.879 4.550 0.000 0.000 0.249 215 Y C 1.614 177.478 175.900 -0.061 0.000 1.168 215 Y CA -0.002 58.075 58.100 -0.039 0.000 1.226 215 Y CB 0.556 39.001 38.460 -0.024 0.000 1.177 215 Y HN 0.203 nan 8.280 nan 0.000 0.527 216 G N 0.923 109.713 108.800 -0.017 0.000 2.258 216 G HA2 -0.252 3.708 3.960 0.000 0.000 0.274 216 G HA3 -0.252 3.708 3.960 0.000 0.000 0.274 216 G C -0.210 174.617 174.900 -0.122 0.000 1.021 216 G CA 0.352 45.404 45.100 -0.081 0.000 0.798 216 G HN 0.345 nan 8.290 nan 0.000 0.507 217 E N -1.227 118.908 120.200 -0.107 0.000 2.312 217 E HA 0.596 4.946 4.350 0.000 0.000 0.267 217 E C -0.666 175.823 176.600 -0.185 0.000 0.894 217 E CA -0.991 55.349 56.400 -0.101 0.000 0.773 217 E CB 1.198 30.919 29.700 0.036 0.000 1.241 217 E HN 0.036 nan 8.360 nan 0.000 0.432 218 F N 0.721 120.674 119.950 0.006 0.000 2.410 218 F HA 0.227 4.754 4.527 0.000 0.000 0.348 218 F C 0.366 176.254 175.800 0.147 0.000 1.106 218 F CA -0.413 57.617 58.000 0.050 0.000 1.163 218 F CB 0.949 39.887 39.000 -0.102 0.000 1.129 218 F HN -0.007 nan 8.300 nan 0.000 0.516 219 V N 5.026 125.183 119.914 0.404 0.000 2.604 219 V HA 0.271 4.391 4.120 0.000 0.000 0.305 219 V C -0.477 175.815 176.094 0.330 0.000 1.043 219 V CA -1.127 61.371 62.300 0.331 0.000 0.888 219 V CB 1.925 33.864 31.823 0.193 0.000 0.995 219 V HN 0.504 nan 8.190 nan 0.000 0.429 220 L N 5.076 126.448 121.223 0.249 0.000 2.534 220 L HA 0.259 4.599 4.340 0.000 0.000 0.271 220 L C 1.135 177.933 176.870 -0.120 0.000 1.178 220 L CA 1.542 56.275 54.840 -0.178 0.000 0.907 220 L CB 0.895 42.860 42.059 -0.157 0.000 1.164 220 L HN 0.957 nan 8.230 nan 0.000 0.482 221 T N 0.954 115.392 114.554 -0.194 0.000 3.016 221 T HA 0.236 4.586 4.350 0.000 0.000 0.271 221 T C 0.348 174.969 174.700 -0.132 0.000 0.968 221 T CA -0.090 61.954 62.100 -0.093 0.000 0.891 221 T CB 0.022 68.875 68.868 -0.025 0.000 1.149 221 T HN 0.587 nan 8.240 nan 0.000 0.524 222 Q N 0.275 119.938 119.800 -0.228 0.000 2.352 222 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 222 Q C -2.108 173.702 176.000 -0.316 0.000 1.006 222 Q CA -0.443 55.227 55.803 -0.222 0.000 0.880 222 Q CB 2.164 30.779 28.738 -0.205 0.000 1.392 222 Q HN 0.351 nan 8.270 nan 0.000 0.401 223 E N 2.314 122.343 120.200 -0.285 0.000 2.195 223 E HA 0.345 4.695 4.350 0.000 0.000 0.271 223 E C -0.654 175.561 176.600 -0.641 0.000 0.923 223 E CA -0.762 55.373 56.400 -0.443 0.000 0.790 223 E CB 1.051 30.734 29.700 -0.029 0.000 1.155 223 E HN 0.663 nan 8.360 nan 0.000 0.402 224 N N 1.689 119.693 118.700 -1.161 0.000 2.727 224 N HA -0.221 4.519 4.740 0.000 0.000 0.249 224 N C -0.435 174.831 175.510 -0.406 0.000 1.048 224 N CA 0.556 53.221 53.050 -0.641 0.000 0.714 224 N CB -1.037 37.266 38.487 -0.307 0.000 0.959 224 N HN 0.566 nan 8.380 nan 0.000 0.544 225 L N 0.350 121.320 121.223 -0.421 0.000 2.543 225 L HA -0.087 4.253 4.340 0.000 0.000 0.285 225 L C 0.428 177.157 176.870 -0.234 0.000 1.236 225 L CA 0.822 55.486 54.840 -0.293 0.000 0.871 225 L CB 0.387 42.272 42.059 -0.291 0.000 1.121 225 L HN 0.103 nan 8.230 nan 0.000 0.501 226 Q N 5.693 125.376 119.800 -0.195 0.000 2.309 226 Q HA 0.348 4.688 4.340 0.000 0.000 0.270 226 Q C -0.597 175.308 176.000 -0.158 0.000 1.023 226 Q CA -0.501 55.210 55.803 -0.154 0.000 0.758 226 Q CB 2.388 31.053 28.738 -0.122 0.000 1.247 226 Q HN 0.686 nan 8.270 nan 0.000 0.455 227 I N 3.745 124.225 120.570 -0.150 0.000 2.529 227 I HA 0.214 4.384 4.170 0.000 0.000 0.284 227 I C -2.101 173.955 176.117 -0.102 0.000 1.082 227 I CA -1.680 59.528 61.300 -0.152 0.000 1.406 227 I CB 1.182 39.089 38.000 -0.154 0.000 1.405 227 I HN 0.276 nan 8.210 nan 0.000 0.548 228 P HA 0.011 nan 4.420 nan 0.000 0.266 228 P C -0.275 177.005 177.300 -0.033 0.000 1.193 228 P CA -0.091 62.976 63.100 -0.056 0.000 0.770 228 P CB 0.397 32.072 31.700 -0.042 0.000 0.836 229 K N 0.382 120.769 120.400 -0.021 0.000 2.365 229 K HA 0.032 4.352 4.320 0.000 0.000 0.199 229 K C 0.940 177.548 176.600 0.014 0.000 1.045 229 K CA 0.917 57.202 56.287 -0.004 0.000 0.962 229 K CB -0.165 32.333 32.500 -0.003 0.000 0.759 229 K HN 0.549 nan 8.250 nan 0.000 0.469 230 S N -1.174 114.532 115.700 0.010 0.000 2.588 230 S HA 0.732 5.203 4.470 0.000 0.000 0.275 230 S C -0.872 173.730 174.600 0.002 0.000 1.130 230 S CA -0.212 57.999 58.200 0.020 0.000 0.855 230 S CB 2.395 65.600 63.200 0.009 0.000 1.116 230 S HN 0.169 nan 8.310 nan 0.000 0.472 231 G N 1.762 110.557 108.800 -0.008 0.000 2.617 231 G HA2 0.356 4.316 3.960 0.000 0.000 0.305 231 G HA3 0.356 4.316 3.960 0.000 0.000 0.305 231 G C -1.255 173.563 174.900 -0.137 0.000 1.436 231 G CA -0.835 44.239 45.100 -0.044 0.000 1.036 231 G HN 0.659 nan 8.290 nan 0.000 0.589 232 K N 1.692 121.901 120.400 -0.319 0.000 3.216 232 K HA 0.312 4.632 4.320 0.000 0.000 0.277 232 K C -0.177 176.230 176.600 -0.321 0.000 1.246 232 K CA 0.201 56.007 56.287 -0.802 0.000 1.227 232 K CB -0.127 31.947 32.500 -0.711 0.000 1.487 232 K HN 0.391 nan 8.250 nan 0.000 0.341 233 I N 0.954 121.553 120.570 0.049 0.000 2.533 233 I HA 0.270 4.440 4.170 0.000 0.000 0.290 233 I C -0.768 175.629 176.117 0.467 0.000 1.056 233 I CA -1.326 60.108 61.300 0.224 0.000 1.057 233 I CB 1.401 39.469 38.000 0.114 0.000 1.240 233 I HN 0.142 nan 8.210 nan 0.000 0.423 234 Y N 3.110 123.622 120.300 0.352 0.000 2.462 234 Y HA 0.793 5.343 4.550 0.000 0.000 0.346 234 Y C -0.652 175.476 175.900 0.379 0.000 0.976 234 Y CA -1.059 57.279 58.100 0.396 0.000 1.044 234 Y CB 1.934 40.599 38.460 0.342 0.000 1.230 234 Y HN 0.398 nan 8.280 nan 0.000 0.455 235 S N 4.646 120.612 115.700 0.444 0.000 2.745 235 S HA 0.759 5.229 4.470 0.000 0.000 0.283 235 S C -1.832 172.882 174.600 0.189 0.000 1.170 235 S CA -0.379 58.024 58.200 0.339 0.000 1.119 235 S CB -0.361 63.087 63.200 0.413 0.000 1.035 235 S HN 0.561 nan 8.310 nan 0.000 0.483 236 F N 2.313 122.234 119.950 -0.048 0.000 2.645 236 F HA 0.453 4.980 4.527 0.000 0.000 0.310 236 F C -0.003 175.280 175.800 -0.861 0.000 1.102 236 F CA -1.194 56.593 58.000 -0.355 0.000 0.952 236 F CB 1.280 40.270 39.000 -0.017 0.000 1.326 236 F HN 0.459 nan 8.300 nan 0.000 0.456 237 N N 1.467 119.712 118.700 -0.757 0.000 2.555 237 N HA 0.083 4.823 4.740 0.000 0.000 0.244 237 N C 0.249 175.695 175.510 -0.107 0.000 1.114 237 N CA 0.282 52.925 53.050 -0.677 0.000 0.963 237 N CB 0.239 38.439 38.487 -0.480 0.000 1.276 237 N HN 0.671 nan 8.380 nan 0.000 0.510 238 E N 1.426 121.604 120.200 -0.036 0.000 2.516 238 E HA -0.018 4.332 4.350 0.000 0.000 0.199 238 E C 1.285 177.764 176.600 -0.203 0.000 1.069 238 E CA 0.141 56.510 56.400 -0.051 0.000 0.876 238 E CB 0.145 29.864 29.700 0.032 0.000 0.843 238 E HN 0.755 nan 8.360 nan 0.000 0.530 239 G N 0.876 109.567 108.800 -0.181 0.000 2.484 239 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 239 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 239 G C 1.195 175.942 174.900 -0.256 0.000 1.130 239 G CA 0.168 45.172 45.100 -0.160 0.000 0.784 239 G HN 0.237 nan 8.290 nan 0.000 0.543 240 N N -0.846 117.598 118.700 -0.426 0.000 2.398 240 N HA 0.025 4.765 4.740 0.000 0.000 0.188 240 N C 1.439 176.212 175.510 -1.228 0.000 1.122 240 N CA -0.311 52.351 53.050 -0.646 0.000 0.866 240 N CB -0.025 38.172 38.487 -0.484 0.000 0.970 240 N HN 0.383 nan 8.380 nan 0.000 0.462 241 Y N 2.372 121.867 120.300 -1.342 0.000 2.069 241 Y HA -0.263 4.288 4.550 0.000 0.000 0.278 241 Y C 1.772 177.346 175.900 -0.543 0.000 1.175 241 Y CA 1.726 59.140 58.100 -1.143 0.000 1.134 241 Y CB -0.003 38.133 38.460 -0.540 0.000 0.965 241 Y HN -0.138 nan 8.280 nan 0.000 0.498 242 K N 0.095 120.314 120.400 -0.301 0.000 2.519 242 K HA -0.073 4.247 4.320 0.000 0.000 0.196 242 K C 1.356 177.812 176.600 -0.240 0.000 1.041 242 K CA 0.990 57.129 56.287 -0.246 0.000 0.954 242 K CB -0.204 32.244 32.500 -0.086 0.000 0.774 242 K HN 0.448 nan 8.250 nan 0.000 0.480 243 L N -0.722 120.317 121.223 -0.307 0.000 2.640 243 L HA 0.138 4.478 4.340 0.000 0.000 0.230 243 L C 0.568 177.411 176.870 -0.044 0.000 1.123 243 L CA -0.406 54.334 54.840 -0.167 0.000 0.900 243 L CB -0.099 41.872 42.059 -0.146 0.000 1.146 243 L HN 0.102 nan 8.230 nan 0.000 0.484 244 W N 0.989 122.217 121.300 -0.119 0.000 2.166 244 W HA 0.263 4.923 4.660 0.000 0.000 0.364 244 W C 0.202 176.659 176.519 -0.103 0.000 1.344 244 W CA -0.972 56.316 57.345 -0.095 0.000 1.471 244 W CB 0.250 29.642 29.460 -0.114 0.000 1.220 244 W HN -0.144 nan 8.180 nan 0.000 0.666 245 D N 0.771 121.287 120.400 0.194 0.000 2.304 245 D HA 0.020 4.660 4.640 0.000 0.000 0.247 245 D C 1.354 177.684 176.300 0.050 0.000 1.089 245 D CA -0.155 53.898 54.000 0.087 0.000 0.910 245 D CB 0.869 41.716 40.800 0.077 0.000 1.199 245 D HN 0.182 nan 8.370 nan 0.000 0.426 246 E N 1.632 121.845 120.200 0.022 0.000 2.086 246 E HA -0.237 4.114 4.350 0.000 0.000 0.200 246 E C 1.330 177.952 176.600 0.037 0.000 1.012 246 E CA 1.397 57.805 56.400 0.013 0.000 0.812 246 E CB -0.314 29.392 29.700 0.011 0.000 0.743 246 E HN 0.514 nan 8.360 nan 0.000 0.453 247 N N 0.876 119.603 118.700 0.045 0.000 2.094 247 N HA -0.192 4.548 4.740 0.000 0.000 0.191 247 N C 1.856 177.411 175.510 0.075 0.000 1.023 247 N CA 1.006 54.097 53.050 0.069 0.000 0.857 247 N CB -0.286 38.234 38.487 0.055 0.000 1.013 247 N HN 0.031 nan 8.380 nan 0.000 0.426 248 L N 1.144 122.373 121.223 0.010 0.000 2.156 248 L HA 0.014 4.354 4.340 0.000 0.000 0.208 248 L C 1.657 178.542 176.870 0.025 0.000 1.095 248 L CA 1.538 56.338 54.840 -0.066 0.000 0.770 248 L CB -0.258 41.688 42.059 -0.190 0.000 0.914 248 L HN 0.024 nan 8.230 nan 0.000 0.439 249 K N -0.561 119.883 120.400 0.072 0.000 2.097 249 K HA -0.230 4.090 4.320 0.000 0.000 0.206 249 K C 2.111 178.809 176.600 0.163 0.000 1.049 249 K CA 1.418 57.773 56.287 0.114 0.000 0.933 249 K CB -0.164 32.245 32.500 -0.151 0.000 0.717 249 K HN 0.033 nan 8.250 nan 0.000 0.442 250 K N 0.934 121.414 120.400 0.134 0.000 2.097 250 K HA -0.186 4.134 4.320 0.000 0.000 0.206 250 K C 1.932 178.605 176.600 0.122 0.000 1.049 250 K CA 1.298 57.684 56.287 0.165 0.000 0.933 250 K CB -0.517 32.111 32.500 0.213 0.000 0.717 250 K HN 0.248 nan 8.250 nan 0.000 0.442 251 Y N 0.439 120.648 120.300 -0.152 0.000 2.114 251 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 251 Y C 1.697 177.245 175.900 -0.586 0.000 1.143 251 Y CA 1.773 59.419 58.100 -0.757 0.000 1.135 251 Y CB -0.204 37.705 38.460 -0.919 0.000 0.980 251 Y HN -0.049 nan 8.280 nan 0.000 0.499 252 I N 1.021 121.332 120.570 -0.432 0.000 2.151 252 I HA -0.339 3.831 4.170 0.000 0.000 0.243 252 I C 1.932 177.757 176.117 -0.486 0.000 1.080 252 I CA 1.913 62.869 61.300 -0.573 0.000 1.339 252 I CB -1.305 36.617 38.000 -0.130 0.000 1.039 252 I HN 0.355 nan 8.210 nan 0.000 0.409 253 D N 0.856 121.129 120.400 -0.212 0.000 2.144 253 D HA -0.174 4.466 4.640 0.000 0.000 0.199 253 D C 1.759 177.940 176.300 -0.198 0.000 0.984 253 D CA 1.186 55.099 54.000 -0.145 0.000 0.834 253 D CB -0.251 40.551 40.800 0.003 0.000 0.955 253 D HN 0.308 nan 8.370 nan 0.000 0.465 254 D N -0.122 120.137 120.400 -0.236 0.000 2.219 254 D HA -0.043 4.597 4.640 0.000 0.000 0.205 254 D C 2.210 178.279 176.300 -0.385 0.000 0.970 254 D CA 0.192 54.058 54.000 -0.224 0.000 0.851 254 D CB -0.149 40.582 40.800 -0.114 0.000 0.943 254 D HN 0.255 nan 8.370 nan 0.000 0.488 255 L N 0.424 121.222 121.223 -0.708 0.000 2.201 255 L HA -0.099 4.241 4.340 0.000 0.000 0.212 255 L C 1.951 178.579 176.870 -0.403 0.000 1.105 255 L CA 0.966 55.265 54.840 -0.900 0.000 0.775 255 L CB -0.291 40.887 42.059 -1.468 0.000 0.913 255 L HN -0.018 nan 8.230 nan 0.000 0.440 256 K N -0.290 119.933 120.400 -0.294 0.000 2.486 256 K HA 0.016 4.336 4.320 0.000 0.000 0.194 256 K C 0.165 176.732 176.600 -0.056 0.000 1.033 256 K CA 0.175 56.394 56.287 -0.112 0.000 1.004 256 K CB 0.079 32.514 32.500 -0.109 0.000 0.798 256 K HN 0.198 nan 8.250 nan 0.000 0.495 257 E N 2.489 122.647 120.200 -0.069 0.000 2.257 257 E HA 0.111 4.461 4.350 0.000 0.000 0.278 257 E C -2.391 174.218 176.600 0.015 0.000 1.049 257 E CA -2.305 54.081 56.400 -0.023 0.000 0.876 257 E CB 0.553 30.239 29.700 -0.024 0.000 1.035 257 E HN 0.035 nan 8.360 nan 0.000 0.419 258 P HA 0.019 nan 4.420 nan 0.000 0.266 258 P C 0.402 177.720 177.300 0.030 0.000 1.195 258 P CA 0.011 63.129 63.100 0.030 0.000 0.768 258 P CB 0.783 32.494 31.700 0.018 0.000 0.838 259 G N 2.783 111.603 108.800 0.035 0.000 2.975 259 G HA2 0.240 4.200 3.960 0.000 0.000 0.159 259 G HA3 0.240 4.200 3.960 0.000 0.000 0.159 259 G C -1.526 173.385 174.900 0.018 0.000 1.525 259 G CA -0.482 44.636 45.100 0.030 0.000 1.075 259 G HN 0.272 nan 8.290 nan 0.000 0.574 260 P HA 0.010 nan 4.420 nan 0.000 0.220 260 P C 2.095 179.400 177.300 0.008 0.000 1.152 260 P CA 1.777 64.883 63.100 0.011 0.000 0.812 260 P CB 0.026 31.732 31.700 0.010 0.000 0.792 261 S N -1.236 114.470 115.700 0.009 0.000 2.481 261 S HA 0.109 4.579 4.470 0.000 0.000 0.231 261 S C 1.832 176.436 174.600 0.005 0.000 0.996 261 S CA 0.768 58.970 58.200 0.005 0.000 0.942 261 S CB -1.575 61.626 63.200 0.001 0.000 0.768 261 S HN 0.305 nan 8.310 nan 0.000 0.520 262 G N 0.873 109.679 108.800 0.010 0.000 2.155 262 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 262 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 262 G C -0.131 174.777 174.900 0.014 0.000 0.983 262 G CA 0.434 45.541 45.100 0.011 0.000 0.676 262 G HN 0.606 nan 8.290 nan 0.000 0.528 263 K N 1.366 121.775 120.400 0.016 0.000 2.425 263 K HA 0.445 4.765 4.320 0.000 0.000 0.259 263 K C -2.326 174.298 176.600 0.041 0.000 0.978 263 K CA -1.926 54.371 56.287 0.018 0.000 0.883 263 K CB 2.624 35.124 32.500 -0.000 0.000 1.110 263 K HN 0.097 nan 8.250 nan 0.000 0.436 264 P HA 0.021 nan 4.420 nan 0.000 0.277 264 P C -0.605 176.813 177.300 0.197 0.000 1.276 264 P CA -0.363 62.817 63.100 0.134 0.000 0.788 264 P CB 0.418 32.179 31.700 0.102 0.000 1.114 265 Y N -0.895 119.432 120.300 0.045 0.000 2.457 265 Y HA 0.080 4.630 4.550 0.000 0.000 0.341 265 Y C 1.422 177.415 175.900 0.154 0.000 1.240 265 Y CA 0.803 58.975 58.100 0.119 0.000 1.437 265 Y CB -0.058 38.523 38.460 0.202 0.000 1.328 265 Y HN 0.178 nan 8.280 nan 0.000 0.588 266 S N 1.314 117.155 115.700 0.235 0.000 2.525 266 S HA 0.676 5.146 4.470 0.000 0.000 0.278 266 S C -0.352 174.250 174.600 0.003 0.000 1.234 266 S CA -0.792 57.467 58.200 0.099 0.000 1.058 266 S CB 0.693 63.907 63.200 0.025 0.000 0.983 266 S HN 0.706 nan 8.310 nan 0.000 0.495 267 A N 4.166 126.893 122.820 -0.155 0.000 2.292 267 A HA 0.800 5.121 4.320 0.000 0.000 0.319 267 A C -0.219 177.256 177.584 -0.182 0.000 1.206 267 A CA -0.777 50.977 52.037 -0.472 0.000 0.835 267 A CB 0.557 19.204 19.000 -0.589 0.000 1.164 267 A HN 0.651 nan 8.150 nan 0.000 0.505 268 R N 0.828 121.263 120.500 -0.109 0.000 2.604 268 R HA 0.490 4.830 4.340 0.000 0.000 0.281 268 R C -2.201 174.195 176.300 0.160 0.000 1.020 268 R CA -0.519 55.597 56.100 0.027 0.000 0.899 268 R CB 1.659 31.977 30.300 0.030 0.000 1.205 268 R HN 0.807 nan 8.270 nan 0.000 0.450 269 Y N 2.434 122.746 120.300 0.020 0.000 2.264 269 Y HA 0.278 4.828 4.550 0.000 0.000 0.321 269 Y C 0.007 175.949 175.900 0.070 0.000 1.199 269 Y CA -0.374 57.772 58.100 0.075 0.000 1.175 269 Y CB 0.801 39.305 38.460 0.074 0.000 1.213 269 Y HN 0.639 nan 8.280 nan 0.000 0.414 270 I N 3.638 124.067 120.570 -0.235 0.000 2.333 270 I HA 0.058 4.229 4.170 0.000 0.000 0.246 270 I C 1.881 177.831 176.117 -0.278 0.000 1.106 270 I CA 1.743 62.940 61.300 -0.171 0.000 1.411 270 I CB -0.155 37.778 38.000 -0.112 0.000 1.082 270 I HN 1.018 nan 8.210 nan 0.000 0.420 271 G N 0.354 108.789 108.800 -0.609 0.000 2.194 271 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 271 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 271 G C 0.623 175.414 174.900 -0.181 0.000 0.987 271 G CA 0.250 45.083 45.100 -0.445 0.000 0.635 271 G HN 0.395 nan 8.290 nan 0.000 0.520 272 S N 0.426 116.026 115.700 -0.168 0.000 2.439 272 S HA 0.515 4.985 4.470 0.000 0.000 0.282 272 S C 1.560 176.064 174.600 -0.159 0.000 1.170 272 S CA 0.140 58.274 58.200 -0.111 0.000 1.054 272 S CB 1.092 64.245 63.200 -0.079 0.000 0.956 272 S HN 1.141 nan 8.310 nan 0.000 0.490 273 L N 7.089 128.226 121.223 -0.143 0.000 2.042 273 L HA -0.004 4.336 4.340 0.000 0.000 0.210 273 L C 2.023 178.700 176.870 -0.321 0.000 1.076 273 L CA 1.962 56.656 54.840 -0.243 0.000 0.749 273 L CB -0.724 41.234 42.059 -0.169 0.000 0.893 273 L HN 0.628 nan 8.230 nan 0.000 0.432 274 V N 0.033 119.785 119.914 -0.269 0.000 2.379 274 V HA -0.130 3.991 4.120 0.000 0.000 0.245 274 V C 2.598 178.557 176.094 -0.225 0.000 1.044 274 V CA 1.625 63.719 62.300 -0.343 0.000 1.036 274 V CB -1.410 30.225 31.823 -0.314 0.000 0.664 274 V HN 0.628 nan 8.190 nan 0.000 0.453 275 G N -0.253 108.458 108.800 -0.148 0.000 2.433 275 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 275 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 275 G C 1.292 176.158 174.900 -0.057 0.000 1.186 275 G CA 1.073 46.133 45.100 -0.065 0.000 0.779 275 G HN 0.488 nan 8.290 nan 0.000 0.543 276 D N 0.009 120.326 120.400 -0.138 0.000 2.117 276 D HA -0.107 4.533 4.640 0.000 0.000 0.197 276 D C 2.067 178.270 176.300 -0.161 0.000 0.987 276 D CA 0.709 54.628 54.000 -0.134 0.000 0.829 276 D CB -0.302 40.399 40.800 -0.166 0.000 0.961 276 D HN 0.270 nan 8.370 nan 0.000 0.460 277 F N 1.400 121.088 119.950 -0.436 0.000 2.095 277 F HA -0.219 4.309 4.527 0.000 0.000 0.298 277 F C 2.436 178.112 175.800 -0.207 0.000 1.104 277 F CA 1.685 59.457 58.000 -0.381 0.000 1.232 277 F CB -0.558 38.147 39.000 -0.491 0.000 0.987 277 F HN 0.002 nan 8.300 nan 0.000 0.475 278 H N 0.084 118.988 119.070 -0.277 0.000 2.319 278 H HA -0.143 4.413 4.556 0.000 0.000 0.299 278 H C 2.614 177.837 175.328 -0.175 0.000 1.092 278 H CA 2.366 58.300 56.048 -0.189 0.000 1.302 278 H CB -0.328 29.422 29.762 -0.019 0.000 1.373 278 H HN 0.209 nan 8.280 nan 0.000 0.497 279 R N -0.553 119.888 120.500 -0.097 0.000 2.091 279 R HA -0.129 4.211 4.340 0.000 0.000 0.238 279 R C 1.935 178.175 176.300 -0.101 0.000 1.136 279 R CA 1.942 58.030 56.100 -0.020 0.000 0.959 279 R CB -0.330 30.023 30.300 0.088 0.000 0.856 279 R HN 0.401 nan 8.270 nan 0.000 0.437 280 T N 1.696 116.148 114.554 -0.171 0.000 2.708 280 T HA -0.151 4.200 4.350 0.000 0.000 0.266 280 T C 1.672 176.187 174.700 -0.309 0.000 1.037 280 T CA 1.066 63.065 62.100 -0.169 0.000 1.146 280 T CB -0.226 68.552 68.868 -0.150 0.000 0.865 280 T HN 0.092 nan 8.240 nan 0.000 0.435 281 L N 0.765 121.657 121.223 -0.551 0.000 2.042 281 L HA 0.006 4.346 4.340 0.000 0.000 0.210 281 L C 2.163 178.757 176.870 -0.461 0.000 1.076 281 L CA 1.550 56.061 54.840 -0.549 0.000 0.749 281 L CB -0.725 40.944 42.059 -0.650 0.000 0.893 281 L HN 0.286 nan 8.230 nan 0.000 0.432 282 L N -2.550 118.325 121.223 -0.581 0.000 2.049 282 L HA -0.189 4.151 4.340 0.000 0.000 0.203 282 L C 1.934 178.370 176.870 -0.724 0.000 1.074 282 L CA 1.273 55.659 54.840 -0.755 0.000 0.749 282 L CB -0.518 40.864 42.059 -1.128 0.000 0.907 282 L HN 0.236 nan 8.230 nan 0.000 0.439 283 Y N -0.423 119.778 120.300 -0.164 0.000 2.449 283 Y HA 0.369 4.919 4.550 0.000 0.000 0.254 283 Y C 1.357 177.203 175.900 -0.091 0.000 1.140 283 Y CA 0.169 58.204 58.100 -0.108 0.000 1.272 283 Y CB 0.358 38.768 38.460 -0.083 0.000 1.114 283 Y HN 0.251 nan 8.280 nan 0.000 0.525 284 G N -0.093 108.686 108.800 -0.035 0.000 2.796 284 G HA2 0.266 4.226 3.960 0.000 0.000 0.571 284 G HA3 0.266 4.226 3.960 0.000 0.000 0.571 284 G C 0.133 175.059 174.900 0.042 0.000 1.370 284 G CA -0.517 44.574 45.100 -0.016 0.000 0.856 284 G HN 1.106 nan 8.290 nan 0.000 0.538 285 G N -1.170 107.672 108.800 0.071 0.000 2.358 285 G HA2 0.441 4.401 3.960 0.000 0.000 0.198 285 G HA3 0.441 4.401 3.960 0.000 0.000 0.198 285 G C -0.511 174.511 174.900 0.204 0.000 1.220 285 G CA 0.222 45.411 45.100 0.149 0.000 1.187 285 G HN 2.328 nan 8.290 nan 0.000 0.544 286 I N -0.388 120.355 120.570 0.289 0.000 2.680 286 I HA 0.640 4.810 4.170 0.000 0.000 0.291 286 I C -1.705 174.591 176.117 0.298 0.000 1.244 286 I CA -1.073 60.409 61.300 0.303 0.000 1.042 286 I CB 1.978 40.204 38.000 0.376 0.000 1.277 286 I HN 0.923 nan 8.210 nan 0.000 0.423 287 Y N 6.505 126.843 120.300 0.065 0.000 2.377 287 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 287 Y C -0.364 175.325 175.900 -0.352 0.000 1.011 287 Y CA -0.529 57.524 58.100 -0.078 0.000 1.093 287 Y CB 2.028 40.505 38.460 0.028 0.000 1.201 287 Y HN 0.548 nan 8.280 nan 0.000 0.455 288 G N 4.033 111.871 108.800 -1.603 0.000 2.701 288 G HA2 0.396 4.356 3.960 0.000 0.000 0.300 288 G HA3 0.396 4.356 3.960 0.000 0.000 0.300 288 G C -2.643 171.429 174.900 -1.379 0.000 1.410 288 G CA -0.598 43.550 45.100 -1.586 0.000 1.014 288 G HN 0.531 nan 8.290 nan 0.000 0.509 289 Y N 3.582 123.348 120.300 -0.890 0.000 2.749 289 Y HA 0.466 5.016 4.550 0.000 0.000 0.343 289 Y C -2.361 173.309 175.900 -0.384 0.000 1.015 289 Y CA -2.489 55.352 58.100 -0.431 0.000 1.270 289 Y CB 2.009 40.356 38.460 -0.189 0.000 1.097 289 Y HN 0.409 nan 8.280 nan 0.000 0.571 290 P HA 0.327 nan 4.420 nan 0.000 0.279 290 P C -0.816 176.554 177.300 0.116 0.000 1.276 290 P CA -0.692 62.326 63.100 -0.137 0.000 0.801 290 P CB 0.983 32.539 31.700 -0.240 0.000 1.127 291 R N 0.436 121.001 120.500 0.109 0.000 2.641 291 R HA 0.484 4.824 4.340 0.000 0.000 0.269 291 R C -0.424 176.017 176.300 0.235 0.000 1.074 291 R CA -0.252 55.946 56.100 0.165 0.000 1.133 291 R CB -0.234 30.143 30.300 0.127 0.000 1.029 291 R HN 0.489 nan 8.270 nan 0.000 0.488 292 D N -0.169 120.376 120.400 0.241 0.000 2.798 292 D HA 0.205 4.846 4.640 0.000 0.000 0.308 292 D C -0.067 176.321 176.300 0.147 0.000 1.187 292 D CA -1.001 53.157 54.000 0.263 0.000 1.033 292 D CB 0.801 41.785 40.800 0.307 0.000 1.445 292 D HN 0.440 nan 8.370 nan 0.000 0.550 293 K N -0.605 119.856 120.400 0.101 0.000 2.032 293 K HA -0.148 4.172 4.320 0.000 0.000 0.209 293 K C 2.280 178.916 176.600 0.059 0.000 1.048 293 K CA 2.541 58.864 56.287 0.061 0.000 0.927 293 K CB -0.407 32.111 32.500 0.029 0.000 0.712 293 K HN 0.482 nan 8.250 nan 0.000 0.441 294 K N 0.828 121.264 120.400 0.061 0.000 1.991 294 K HA 0.027 4.347 4.320 0.000 0.000 0.207 294 K C 1.319 177.964 176.600 0.075 0.000 1.045 294 K CA 1.499 57.821 56.287 0.059 0.000 0.937 294 K CB -0.541 31.991 32.500 0.053 0.000 0.720 294 K HN 0.072 nan 8.250 nan 0.000 0.438 295 S N 1.378 117.141 115.700 0.105 0.000 2.592 295 S HA 0.264 4.734 4.470 0.000 0.000 0.305 295 S C 0.451 175.116 174.600 0.108 0.000 1.118 295 S CA -0.451 57.814 58.200 0.108 0.000 1.075 295 S CB 1.077 64.364 63.200 0.144 0.000 1.107 295 S HN 0.428 nan 8.310 nan 0.000 0.503 296 K N 1.950 122.398 120.400 0.081 0.000 2.280 296 K HA 0.018 4.339 4.320 0.000 0.000 0.202 296 K C 0.843 177.489 176.600 0.076 0.000 1.047 296 K CA 0.712 57.045 56.287 0.076 0.000 0.942 296 K CB 0.068 32.603 32.500 0.058 0.000 0.739 296 K HN 0.337 nan 8.250 nan 0.000 0.457 297 N N -0.040 118.701 118.700 0.069 0.000 2.282 297 N HA 0.098 4.838 4.740 0.000 0.000 0.240 297 N C -0.251 175.293 175.510 0.056 0.000 1.182 297 N CA 0.486 53.573 53.050 0.061 0.000 0.874 297 N CB 1.496 40.009 38.487 0.044 0.000 1.126 297 N HN 0.249 nan 8.380 nan 0.000 0.516 298 G N 1.014 109.864 108.800 0.083 0.000 2.710 298 G HA2 -0.205 3.755 3.960 0.000 0.000 0.668 298 G HA3 -0.205 3.755 3.960 0.000 0.000 0.668 298 G C 0.051 174.956 174.900 0.007 0.000 1.320 298 G CA -0.406 44.741 45.100 0.078 0.000 0.860 298 G HN 0.163 nan 8.290 nan 0.000 0.538 299 K N -1.048 119.246 120.400 -0.176 0.000 2.387 299 K HA 0.296 4.616 4.320 0.000 0.000 0.197 299 K C 1.228 177.652 176.600 -0.294 0.000 1.127 299 K CA -0.105 56.012 56.287 -0.284 0.000 0.950 299 K CB 0.026 32.197 32.500 -0.549 0.000 1.017 299 K HN 0.468 nan 8.250 nan 0.000 0.519 300 L N 3.020 124.019 121.223 -0.374 0.000 2.426 300 L HA 0.159 4.499 4.340 0.000 0.000 0.271 300 L C 0.223 177.033 176.870 -0.101 0.000 1.169 300 L CA -0.150 54.552 54.840 -0.230 0.000 0.836 300 L CB 0.613 42.544 42.059 -0.212 0.000 1.112 300 L HN 0.071 nan 8.230 nan 0.000 0.465 301 R N 1.578 122.062 120.500 -0.027 0.000 2.490 301 R HA 0.072 4.412 4.340 0.000 0.000 0.280 301 R C 0.870 177.135 176.300 -0.059 0.000 1.077 301 R CA -0.670 55.446 56.100 0.025 0.000 1.065 301 R CB 0.840 31.279 30.300 0.232 0.000 1.003 301 R HN 0.467 nan 8.270 nan 0.000 0.470 302 L N 3.693 124.855 121.223 -0.101 0.000 1.970 302 L HA -0.190 4.150 4.340 0.000 0.000 0.212 302 L C 1.720 178.468 176.870 -0.204 0.000 1.071 302 L CA 1.844 56.606 54.840 -0.130 0.000 0.751 302 L CB -0.627 41.361 42.059 -0.118 0.000 0.889 302 L HN 0.685 nan 8.230 nan 0.000 0.432 303 L N -1.535 119.449 121.223 -0.398 0.000 2.044 303 L HA -0.161 4.179 4.340 0.000 0.000 0.205 303 L C 2.229 178.840 176.870 -0.431 0.000 1.075 303 L CA 1.764 56.295 54.840 -0.515 0.000 0.747 303 L CB -0.821 40.727 42.059 -0.852 0.000 0.903 303 L HN 0.382 nan 8.230 nan 0.000 0.435 304 Y N -0.670 119.606 120.300 -0.039 0.000 2.365 304 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 304 Y C 2.318 178.172 175.900 -0.077 0.000 1.119 304 Y CA 1.045 59.120 58.100 -0.042 0.000 1.203 304 Y CB -0.341 38.093 38.460 -0.044 0.000 1.026 304 Y HN 0.254 nan 8.280 nan 0.000 0.549 305 E N -1.639 118.567 120.200 0.010 0.000 2.280 305 E HA 0.036 4.386 4.350 0.000 0.000 0.197 305 E C 2.060 178.579 176.600 -0.136 0.000 0.913 305 E CA 0.810 57.162 56.400 -0.079 0.000 0.995 305 E CB -0.493 29.155 29.700 -0.087 0.000 0.991 305 E HN 0.209 nan 8.360 nan 0.000 0.484 306 C N 1.262 120.493 119.300 -0.114 0.000 2.446 306 C HA 0.048 4.508 4.460 0.000 0.000 0.277 306 C C 2.770 177.703 174.990 -0.096 0.000 1.275 306 C CA 0.921 59.871 59.018 -0.114 0.000 1.727 306 C CB -0.901 26.791 27.740 -0.080 0.000 2.010 306 C HN 0.521 nan 8.230 nan 0.000 0.486 307 A N 1.929 124.707 122.820 -0.071 0.000 1.858 307 A HA -0.075 4.245 4.320 0.000 0.000 0.216 307 A C 0.248 177.819 177.584 -0.022 0.000 1.190 307 A CA 1.898 53.920 52.037 -0.025 0.000 0.617 307 A CB -1.917 17.081 19.000 -0.003 0.000 0.827 307 A HN 0.440 nan 8.150 nan 0.000 0.443 308 P HA -0.183 nan 4.420 nan 0.000 0.215 308 P C 1.648 178.903 177.300 -0.075 0.000 1.157 308 P CA 1.655 64.706 63.100 -0.082 0.000 0.868 308 P CB -0.296 31.317 31.700 -0.145 0.000 0.788 309 M N -1.383 118.082 119.600 -0.225 0.000 2.213 309 M HA -0.096 4.384 4.480 0.000 0.000 0.263 309 M C 2.051 178.236 176.300 -0.191 0.000 1.062 309 M CA 1.681 56.716 55.300 -0.442 0.000 1.105 309 M CB -1.135 30.907 32.600 -0.930 0.000 1.385 309 M HN -0.115 nan 8.290 nan 0.000 0.417 310 S N 0.646 116.309 115.700 -0.062 0.000 2.371 310 S HA -0.065 4.405 4.470 0.000 0.000 0.224 310 S C 1.645 176.310 174.600 0.110 0.000 1.029 310 S CA 0.951 59.178 58.200 0.044 0.000 0.978 310 S CB -0.413 62.816 63.200 0.047 0.000 0.833 310 S HN 0.406 nan 8.310 nan 0.000 0.466 311 F N 2.469 122.404 119.950 -0.025 0.000 2.126 311 F HA -0.081 4.446 4.527 0.000 0.000 0.299 311 F C 1.807 177.617 175.800 0.017 0.000 1.096 311 F CA 1.059 59.054 58.000 -0.009 0.000 1.255 311 F CB -0.423 38.551 39.000 -0.042 0.000 0.997 311 F HN 0.120 nan 8.300 nan 0.000 0.479 312 I N -1.035 119.596 120.570 0.101 0.000 2.179 312 I HA -0.281 3.889 4.170 0.000 0.000 0.242 312 I C 2.517 178.674 176.117 0.067 0.000 1.088 312 I CA 1.319 62.655 61.300 0.059 0.000 1.357 312 I CB -0.843 37.289 38.000 0.220 0.000 1.051 312 I HN 0.030 nan 8.210 nan 0.000 0.409 313 V N 0.880 120.915 119.914 0.202 0.000 2.407 313 V HA -0.282 3.838 4.120 0.000 0.000 0.248 313 V C 2.339 178.444 176.094 0.018 0.000 1.055 313 V CA 2.091 64.489 62.300 0.163 0.000 1.049 313 V CB -0.363 31.614 31.823 0.258 0.000 0.662 313 V HN 0.432 nan 8.190 nan 0.000 0.455 314 E N -1.131 119.054 120.200 -0.024 0.000 2.107 314 E HA -0.190 4.160 4.350 0.000 0.000 0.191 314 E C 2.219 178.740 176.600 -0.132 0.000 0.982 314 E CA 0.914 57.274 56.400 -0.067 0.000 0.809 314 E CB -0.101 29.559 29.700 -0.067 0.000 0.756 314 E HN 0.568 nan 8.360 nan 0.000 0.459 315 Q N -0.378 119.284 119.800 -0.231 0.000 2.364 315 Q HA -0.052 4.288 4.340 0.000 0.000 0.207 315 Q C 1.545 177.460 176.000 -0.141 0.000 0.970 315 Q CA 0.871 56.537 55.803 -0.229 0.000 0.888 315 Q CB 0.223 28.759 28.738 -0.336 0.000 0.951 315 Q HN 0.180 nan 8.270 nan 0.000 0.469 316 A N -0.750 122.001 122.820 -0.115 0.000 2.308 316 A HA 0.415 4.735 4.320 0.000 0.000 0.217 316 A C 1.248 178.775 177.584 -0.095 0.000 1.216 316 A CA 0.669 52.636 52.037 -0.117 0.000 0.864 316 A CB 0.217 19.144 19.000 -0.121 0.000 0.902 316 A HN 0.323 nan 8.150 nan 0.000 0.499 317 G N -1.603 107.153 108.800 -0.074 0.000 2.142 317 G HA2 0.058 4.018 3.960 0.000 0.000 0.225 317 G HA3 0.058 4.018 3.960 0.000 0.000 0.225 317 G C 0.587 175.467 174.900 -0.034 0.000 1.015 317 G CA 0.347 45.416 45.100 -0.052 0.000 0.716 317 G HN 1.311 nan 8.290 nan 0.000 0.508 318 G N -1.003 107.784 108.800 -0.022 0.000 3.119 318 G HA2 0.755 4.715 3.960 0.000 0.000 0.206 318 G HA3 0.755 4.715 3.960 0.000 0.000 0.206 318 G C -0.474 174.442 174.900 0.027 0.000 1.313 318 G CA -0.212 44.890 45.100 0.003 0.000 1.010 318 G HN 0.507 nan 8.290 nan 0.000 0.578 319 K N -1.353 119.079 120.400 0.053 0.000 2.464 319 K HA 0.589 4.909 4.320 0.000 0.000 0.253 319 K C -0.894 175.762 176.600 0.093 0.000 0.933 319 K CA -0.715 55.610 56.287 0.063 0.000 0.801 319 K CB 2.102 34.634 32.500 0.053 0.000 1.271 319 K HN 0.689 nan 8.250 nan 0.000 0.430 320 G N 1.256 110.107 108.800 0.084 0.000 2.660 320 G HA2 0.389 4.350 3.960 0.000 0.000 0.305 320 G HA3 0.389 4.350 3.960 0.000 0.000 0.305 320 G C -1.187 173.762 174.900 0.081 0.000 1.329 320 G CA -0.328 44.828 45.100 0.093 0.000 1.000 320 G HN 0.423 nan 8.290 nan 0.000 0.514 321 S N 0.819 116.580 115.700 0.103 0.000 2.677 321 S HA 0.515 4.986 4.470 0.000 0.000 0.304 321 S C 0.455 175.135 174.600 0.132 0.000 1.108 321 S CA -0.479 57.778 58.200 0.094 0.000 0.944 321 S CB 1.799 65.039 63.200 0.066 0.000 1.127 321 S HN 0.538 nan 8.310 nan 0.000 0.511 322 D N 0.085 120.551 120.400 0.109 0.000 2.340 322 D HA 0.299 4.939 4.640 0.000 0.000 0.217 322 D C 1.215 177.621 176.300 0.177 0.000 1.081 322 D CA 0.658 54.743 54.000 0.142 0.000 0.842 322 D CB -0.072 40.788 40.800 0.100 0.000 0.934 322 D HN 0.963 nan 8.370 nan 0.000 0.511 323 G N 0.047 108.863 108.800 0.028 0.000 2.339 323 G HA2 -0.261 3.699 3.960 0.000 0.000 0.209 323 G HA3 -0.261 3.699 3.960 0.000 0.000 0.209 323 G C 0.897 175.391 174.900 -0.677 0.000 1.015 323 G CA 0.103 44.936 45.100 -0.445 0.000 0.635 323 G HN 0.500 nan 8.290 nan 0.000 0.499 324 H N -0.389 118.676 119.070 -0.009 0.000 3.266 324 H HA 0.478 5.034 4.556 0.000 0.000 0.246 324 H C 0.865 176.193 175.328 0.001 0.000 0.998 324 H CA 0.730 56.768 56.048 -0.016 0.000 1.152 324 H CB 0.981 30.739 29.762 -0.007 0.000 1.466 324 H HN 0.486 nan 8.280 nan 0.000 0.481 325 Q N 0.810 120.673 119.800 0.105 0.000 2.456 325 Q HA 0.323 4.664 4.340 0.000 0.000 0.283 325 Q C -0.948 175.087 176.000 0.058 0.000 1.084 325 Q CA -1.205 54.644 55.803 0.076 0.000 0.801 325 Q CB 2.331 31.119 28.738 0.084 0.000 1.434 325 Q HN 0.153 nan 8.270 nan 0.000 0.419 326 R N 2.150 122.680 120.500 0.050 0.000 2.370 326 R HA 0.110 4.450 4.340 0.000 0.000 0.309 326 R C 0.325 176.654 176.300 0.049 0.000 1.059 326 R CA 0.034 56.164 56.100 0.049 0.000 0.981 326 R CB 0.416 30.744 30.300 0.047 0.000 0.972 326 R HN 0.680 nan 8.270 nan 0.000 0.437 327 V N 5.812 125.756 119.914 0.049 0.000 2.324 327 V HA -0.312 3.808 4.120 0.000 0.000 0.250 327 V C 1.934 178.051 176.094 0.037 0.000 1.060 327 V CA 1.887 64.209 62.300 0.037 0.000 1.042 327 V CB -0.433 31.407 31.823 0.027 0.000 0.650 327 V HN 0.775 nan 8.190 nan 0.000 0.450 328 L N -0.251 121.005 121.223 0.054 0.000 2.622 328 L HA -0.040 4.301 4.340 0.000 0.000 0.233 328 L C 1.715 178.615 176.870 0.050 0.000 1.156 328 L CA 0.559 55.435 54.840 0.060 0.000 0.866 328 L CB -0.542 41.577 42.059 0.101 0.000 0.980 328 L HN 0.313 nan 8.230 nan 0.000 0.448 329 D N 0.360 120.786 120.400 0.043 0.000 2.323 329 D HA 0.121 4.761 4.640 0.000 0.000 0.209 329 D C 0.924 177.238 176.300 0.025 0.000 0.973 329 D CA 0.563 54.584 54.000 0.035 0.000 0.874 329 D CB 0.300 41.122 40.800 0.036 0.000 0.930 329 D HN 0.261 nan 8.370 nan 0.000 0.521 330 I N 1.441 122.024 120.570 0.020 0.000 2.496 330 I HA 0.039 4.209 4.170 0.000 0.000 0.285 330 I C 0.578 176.692 176.117 -0.006 0.000 1.080 330 I CA -0.451 60.854 61.300 0.009 0.000 1.404 330 I CB 0.745 38.749 38.000 0.008 0.000 1.403 330 I HN -0.253 nan 8.210 nan 0.000 0.539 331 Q N 9.304 129.097 119.800 -0.012 0.000 2.279 331 Q HA 0.343 4.683 4.340 0.000 0.000 0.256 331 Q C -2.443 173.529 176.000 -0.046 0.000 0.937 331 Q CA -1.663 54.124 55.803 -0.026 0.000 0.933 331 Q CB 1.157 29.882 28.738 -0.022 0.000 1.189 331 Q HN 0.255 nan 8.270 nan 0.000 0.417 332 P HA 0.052 nan 4.420 nan 0.000 0.266 332 P C -0.389 176.862 177.300 -0.082 0.000 1.215 332 P CA 0.058 63.096 63.100 -0.102 0.000 0.763 332 P CB 1.026 32.624 31.700 -0.170 0.000 0.806 333 T N -1.376 113.141 114.554 -0.062 0.000 2.959 333 T HA 0.191 4.542 4.350 0.000 0.000 0.254 333 T C 0.406 175.082 174.700 -0.040 0.000 1.003 333 T CA -0.002 62.071 62.100 -0.046 0.000 0.950 333 T CB 0.214 69.065 68.868 -0.027 0.000 1.090 333 T HN 0.168 nan 8.240 nan 0.000 0.503 334 E N 0.853 121.028 120.200 -0.041 0.000 2.244 334 E HA 0.479 4.829 4.350 0.000 0.000 0.266 334 E C 0.762 177.330 176.600 -0.054 0.000 0.914 334 E CA -1.018 55.365 56.400 -0.027 0.000 0.794 334 E CB 1.674 31.376 29.700 0.004 0.000 1.210 334 E HN -0.092 nan 8.360 nan 0.000 0.414 335 I N 0.663 121.196 120.570 -0.062 0.000 2.163 335 I HA -0.234 3.937 4.170 0.000 0.000 0.243 335 I C 1.086 177.050 176.117 -0.256 0.000 1.085 335 I CA 1.739 62.937 61.300 -0.170 0.000 1.347 335 I CB -0.953 36.916 38.000 -0.217 0.000 1.044 335 I HN 0.468 nan 8.210 nan 0.000 0.408 336 H N -0.563 118.573 119.070 0.109 0.000 2.490 336 H HA 0.303 4.860 4.556 0.000 0.000 0.285 336 H C 0.435 175.802 175.328 0.064 0.000 1.127 336 H CA -0.348 55.782 56.048 0.136 0.000 0.993 336 H CB -0.093 29.723 29.762 0.090 0.000 1.653 336 H HN 0.286 nan 8.280 nan 0.000 0.557 337 Q N 2.125 121.965 119.800 0.067 0.000 2.286 337 Q HA 0.040 4.380 4.340 0.000 0.000 0.290 337 Q C -0.272 175.740 176.000 0.021 0.000 1.049 337 Q CA 0.221 56.039 55.803 0.025 0.000 0.923 337 Q CB 0.585 29.301 28.738 -0.036 0.000 1.183 337 Q HN 0.491 nan 8.270 nan 0.000 0.383 338 R N 2.011 122.524 120.500 0.021 0.000 2.787 338 R HA 0.725 5.066 4.340 0.000 0.000 0.271 338 R C -0.966 175.330 176.300 -0.005 0.000 0.993 338 R CA -0.903 55.198 56.100 0.002 0.000 0.993 338 R CB 1.663 31.965 30.300 0.003 0.000 1.155 338 R HN 0.516 nan 8.270 nan 0.000 0.486 339 V N -2.029 117.872 119.914 -0.022 0.000 3.012 339 V HA 0.504 4.624 4.120 0.000 0.000 0.307 339 V C -2.854 173.223 176.094 -0.028 0.000 1.166 339 V CA -2.900 59.394 62.300 -0.009 0.000 0.974 339 V CB 2.034 33.852 31.823 -0.008 0.000 1.040 339 V HN 0.564 nan 8.190 nan 0.000 0.428 340 P HA 0.519 nan 4.420 nan 0.000 0.271 340 P C -1.022 176.192 177.300 -0.143 0.000 1.216 340 P CA -0.049 63.013 63.100 -0.063 0.000 0.776 340 P CB 0.881 32.587 31.700 0.011 0.000 0.881 341 L N 4.146 125.181 121.223 -0.313 0.000 2.410 341 L HA 0.534 4.875 4.340 0.000 0.000 0.270 341 L C -1.779 174.769 176.870 -0.537 0.000 0.983 341 L CA -0.599 54.097 54.840 -0.240 0.000 0.822 341 L CB 1.251 43.266 42.059 -0.074 0.000 1.285 341 L HN 0.241 nan 8.230 nan 0.000 0.409 342 Y N 6.002 126.283 120.300 -0.032 0.000 2.326 342 Y HA 0.713 5.263 4.550 0.000 0.000 0.331 342 Y C -0.358 175.562 175.900 0.033 0.000 0.962 342 Y CA -0.456 57.613 58.100 -0.052 0.000 1.167 342 Y CB 1.853 40.259 38.460 -0.090 0.000 1.148 342 Y HN 0.552 nan 8.280 nan 0.000 0.463 343 I N 2.192 122.886 120.570 0.207 0.000 2.827 343 I HA 0.876 5.047 4.170 0.000 0.000 0.298 343 I C -0.198 176.058 176.117 0.231 0.000 1.235 343 I CA -0.120 61.316 61.300 0.227 0.000 1.021 343 I CB 2.163 40.315 38.000 0.254 0.000 1.259 343 I HN 0.735 nan 8.210 nan 0.000 0.427 344 G N 3.130 112.034 108.800 0.173 0.000 2.334 344 G HA2 0.020 3.980 3.960 0.000 0.000 0.249 344 G HA3 0.020 3.980 3.960 0.000 0.000 0.249 344 G C -1.206 173.737 174.900 0.072 0.000 1.327 344 G CA -0.502 44.663 45.100 0.109 0.000 0.979 344 G HN 0.620 nan 8.290 nan 0.000 0.471 345 S N 0.669 116.404 115.700 0.060 0.000 2.563 345 S HA 0.308 4.778 4.470 0.000 0.000 0.294 345 S C 1.777 176.412 174.600 0.060 0.000 1.279 345 S CA 0.742 58.967 58.200 0.042 0.000 1.069 345 S CB 1.119 64.347 63.200 0.047 0.000 0.828 345 S HN 0.769 nan 8.310 nan 0.000 0.497 346 T N 3.890 118.468 114.554 0.040 0.000 2.620 346 T HA -0.233 4.117 4.350 0.000 0.000 0.267 346 T C 1.641 176.370 174.700 0.049 0.000 1.044 346 T CA 1.963 64.086 62.100 0.038 0.000 1.161 346 T CB -0.346 68.535 68.868 0.022 0.000 0.862 346 T HN 0.704 nan 8.240 nan 0.000 0.438 347 E N 0.143 120.374 120.200 0.052 0.000 2.150 347 E HA -0.101 4.249 4.350 0.000 0.000 0.193 347 E C 2.489 179.146 176.600 0.096 0.000 0.985 347 E CA 0.692 57.130 56.400 0.065 0.000 0.814 347 E CB 0.006 29.742 29.700 0.060 0.000 0.752 347 E HN 0.431 nan 8.360 nan 0.000 0.466 348 E N 0.404 120.676 120.200 0.120 0.000 2.106 348 E HA -0.116 4.234 4.350 0.000 0.000 0.192 348 E C 2.267 178.949 176.600 0.136 0.000 0.984 348 E CA 0.680 57.187 56.400 0.178 0.000 0.806 348 E CB -0.146 29.691 29.700 0.227 0.000 0.750 348 E HN 0.147 nan 8.360 nan 0.000 0.458 349 V N 1.380 121.350 119.914 0.093 0.000 2.548 349 V HA -0.185 3.935 4.120 0.000 0.000 0.249 349 V C 2.129 178.210 176.094 -0.021 0.000 1.055 349 V CA 1.510 63.835 62.300 0.042 0.000 1.065 349 V CB -0.396 31.465 31.823 0.064 0.000 0.681 349 V HN 0.205 nan 8.190 nan 0.000 0.462 350 E N 0.142 120.352 120.200 0.017 0.000 2.107 350 E HA -0.231 4.119 4.350 0.000 0.000 0.191 350 E C 2.242 178.848 176.600 0.010 0.000 0.982 350 E CA 1.220 57.623 56.400 0.006 0.000 0.809 350 E CB -0.087 29.629 29.700 0.027 0.000 0.756 350 E HN 0.566 nan 8.360 nan 0.000 0.459 351 K N 0.953 121.386 120.400 0.055 0.000 2.002 351 K HA -0.148 4.172 4.320 0.000 0.000 0.209 351 K C 2.164 178.782 176.600 0.030 0.000 1.048 351 K CA 1.278 57.637 56.287 0.120 0.000 0.930 351 K CB -0.304 32.308 32.500 0.188 0.000 0.714 351 K HN 0.029 nan 8.250 nan 0.000 0.438 352 V N 1.698 121.471 119.914 -0.236 0.000 2.392 352 V HA -0.247 3.873 4.120 0.000 0.000 0.249 352 V C 1.781 177.601 176.094 -0.457 0.000 1.059 352 V CA 2.119 63.969 62.300 -0.749 0.000 1.051 352 V CB -0.332 30.781 31.823 -1.184 0.000 0.658 352 V HN 0.441 nan 8.190 nan 0.000 0.455 353 E N -0.025 119.986 120.200 -0.315 0.000 2.085 353 E HA -0.250 4.100 4.350 0.000 0.000 0.194 353 E C 2.453 178.995 176.600 -0.096 0.000 0.994 353 E CA 1.845 58.103 56.400 -0.236 0.000 0.801 353 E CB -0.307 29.309 29.700 -0.140 0.000 0.743 353 E HN 0.741 nan 8.360 nan 0.000 0.453 354 K N 0.656 121.049 120.400 -0.011 0.000 2.057 354 K HA -0.182 4.138 4.320 0.000 0.000 0.207 354 K C 1.754 178.378 176.600 0.039 0.000 1.049 354 K CA 1.685 57.989 56.287 0.028 0.000 0.931 354 K CB -1.268 31.265 32.500 0.055 0.000 0.714 354 K HN 0.168 nan 8.250 nan 0.000 0.440 355 Y N 0.241 120.477 120.300 -0.107 0.000 2.509 355 Y HA 0.154 4.704 4.550 0.000 0.000 0.293 355 Y C 1.905 177.742 175.900 -0.106 0.000 1.133 355 Y CA 0.811 58.859 58.100 -0.087 0.000 1.283 355 Y CB 0.058 38.472 38.460 -0.075 0.000 1.001 355 Y HN 0.083 nan 8.280 nan 0.000 0.555 356 L N -1.480 119.740 121.223 -0.005 0.000 2.616 356 L HA 0.316 4.657 4.340 0.000 0.000 0.229 356 L C 1.430 178.401 176.870 0.170 0.000 1.110 356 L CA -0.269 54.569 54.840 -0.003 0.000 0.884 356 L CB -0.326 41.582 42.059 -0.251 0.000 1.115 356 L HN 0.022 nan 8.230 nan 0.000 0.481 357 A N 0.000 122.876 122.820 0.094 0.000 2.254 357 A HA 0.000 4.320 4.320 0.000 0.000 0.244 357 A CA 0.000 52.102 52.037 0.108 0.000 0.836 357 A CB 0.000 19.031 19.000 0.051 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486