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 3fzg_1_A DATA FIRST_RESID 58 DATA SEQUENCE AYPNWDKLLK KYNQGQLSIE DLLKIHSSTN ERVATLNDFY TYVFGNIKHV DATA SEQUENCE SSILDFGCGF NPLALYQWNE NEKIIYHAYD IDRAEIAFLS SIIGKLKTTI DATA SEQUENCE KYRFLNKESD VYKGTYDVVF LLKMLPVLKQ QDVNILDFLQ LFHTQNFVIS DATA SEQUENCE FPIKSLSXXE KGMEENYQLW FESFTKGWIK ILDSKVIGNE LVYITSGF 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.518 177.584 -0.109 0.000 1.274 58 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 58 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 59 Y N 3.571 123.766 120.300 -0.176 0.000 2.620 59 Y HA 0.382 4.941 4.550 0.015 0.000 0.330 59 Y C -1.416 174.254 175.900 -0.383 0.000 1.186 59 Y CA -0.534 57.426 58.100 -0.233 0.000 1.467 59 Y CB 0.470 38.832 38.460 -0.162 0.000 1.262 59 Y HN 0.576 nan 8.280 nan 0.000 0.550 60 P HA -0.019 nan 4.420 nan 0.000 0.271 60 P C -0.914 175.661 177.300 -1.208 0.000 1.216 60 P CA -0.195 62.202 63.100 -1.171 0.000 0.776 60 P CB 0.684 31.469 31.700 -1.526 0.000 0.881 61 N N 1.991 120.269 118.700 -0.703 0.000 2.602 61 N HA 0.035 4.785 4.740 0.015 0.000 0.238 61 N C 0.864 176.138 175.510 -0.393 0.000 1.084 61 N CA -0.349 52.446 53.050 -0.425 0.000 0.952 61 N CB -0.253 38.113 38.487 -0.202 0.000 1.244 61 N HN 0.418 nan 8.380 nan 0.000 0.512 62 W N 2.027 123.211 121.300 -0.193 0.000 2.317 62 W HA -0.186 4.482 4.660 0.014 0.000 0.318 62 W C 1.651 178.150 176.519 -0.034 0.000 1.227 62 W CA 0.384 57.563 57.345 -0.276 0.000 1.269 62 W CB -0.031 29.343 29.460 -0.143 0.000 1.155 62 W HN 0.384 nan 8.180 nan 0.000 0.484 63 D N 0.168 120.714 120.400 0.244 0.000 2.123 63 D HA -0.196 4.454 4.640 0.015 0.000 0.196 63 D C 1.800 178.185 176.300 0.142 0.000 0.992 63 D CA 1.613 55.727 54.000 0.190 0.000 0.833 63 D CB -0.591 40.289 40.800 0.134 0.000 0.954 63 D HN 0.223 nan 8.370 nan 0.000 0.455 64 K N 0.378 120.823 120.400 0.076 0.000 2.103 64 K HA -0.005 4.325 4.320 0.015 0.000 0.204 64 K C 2.301 178.952 176.600 0.084 0.000 1.052 64 K CA 0.340 56.659 56.287 0.053 0.000 0.945 64 K CB 0.001 32.498 32.500 -0.004 0.000 0.722 64 K HN 0.068 nan 8.250 nan 0.000 0.443 65 L N 0.819 122.085 121.223 0.073 0.000 2.093 65 L HA -0.176 4.174 4.340 0.015 0.000 0.208 65 L C 2.385 179.473 176.870 0.362 0.000 1.085 65 L CA 0.433 55.360 54.840 0.144 0.000 0.755 65 L CB -0.369 41.675 42.059 -0.024 0.000 0.904 65 L HN 0.240 nan 8.230 nan 0.000 0.435 66 L N 0.046 121.543 121.223 0.456 0.000 2.093 66 L HA -0.185 4.164 4.340 0.015 0.000 0.208 66 L C 2.424 179.460 176.870 0.277 0.000 1.085 66 L CA 1.793 56.887 54.840 0.423 0.000 0.755 66 L CB -0.393 41.874 42.059 0.347 0.000 0.904 66 L HN 0.042 nan 8.230 nan 0.000 0.435 67 K N -0.545 119.975 120.400 0.200 0.000 2.025 67 K HA -0.138 4.191 4.320 0.015 0.000 0.207 67 K C 2.076 178.753 176.600 0.128 0.000 1.049 67 K CA 1.579 57.947 56.287 0.135 0.000 0.933 67 K CB -0.097 32.459 32.500 0.094 0.000 0.714 67 K HN 0.241 nan 8.250 nan 0.000 0.438 68 K N -0.457 120.028 120.400 0.142 0.000 2.057 68 K HA -0.206 4.123 4.320 0.015 0.000 0.207 68 K C 2.134 178.819 176.600 0.141 0.000 1.049 68 K CA 1.640 57.997 56.287 0.118 0.000 0.931 68 K CB -0.289 32.279 32.500 0.113 0.000 0.714 68 K HN 0.162 nan 8.250 nan 0.000 0.440 69 Y N 2.630 122.987 120.300 0.095 0.000 2.114 69 Y HA -0.238 4.321 4.550 0.016 0.000 0.284 69 Y C 1.794 177.719 175.900 0.041 0.000 1.143 69 Y CA 1.590 59.739 58.100 0.080 0.000 1.135 69 Y CB -0.278 38.244 38.460 0.104 0.000 0.980 69 Y HN 0.079 nan 8.280 nan 0.000 0.499 70 N N 0.385 119.154 118.700 0.115 0.000 2.348 70 N HA -0.180 4.569 4.740 0.015 0.000 0.185 70 N C 1.320 176.792 175.510 -0.064 0.000 1.019 70 N CA 1.492 54.542 53.050 -0.001 0.000 0.880 70 N CB -0.313 38.219 38.487 0.076 0.000 0.965 70 N HN 0.609 nan 8.380 nan 0.000 0.437 71 Q N -0.889 118.890 119.800 -0.034 0.000 2.360 71 Q HA 0.214 4.563 4.340 0.015 0.000 0.202 71 Q C 0.693 176.655 176.000 -0.064 0.000 0.915 71 Q CA 0.207 55.990 55.803 -0.035 0.000 0.943 71 Q CB 0.461 29.199 28.738 0.000 0.000 1.064 71 Q HN 0.391 nan 8.270 nan 0.000 0.511 72 G N 0.772 109.496 108.800 -0.126 0.000 2.143 72 G HA2 -0.343 3.626 3.960 0.015 0.000 0.249 72 G HA3 -0.343 3.626 3.960 0.015 0.000 0.249 72 G C 0.587 175.450 174.900 -0.062 0.000 0.981 72 G CA 0.435 45.457 45.100 -0.130 0.000 0.665 72 G HN 0.420 nan 8.290 nan 0.000 0.528 73 Q N -0.894 118.892 119.800 -0.023 0.000 2.425 73 Q HA 0.446 4.795 4.340 0.015 0.000 0.204 73 Q C 0.798 176.826 176.000 0.047 0.000 0.933 73 Q CA 0.533 56.345 55.803 0.015 0.000 0.939 73 Q CB 0.423 29.177 28.738 0.027 0.000 1.044 73 Q HN 0.604 nan 8.270 nan 0.000 0.513 74 L N 0.171 121.436 121.223 0.069 0.000 2.422 74 L HA 0.398 4.747 4.340 0.015 0.000 0.264 74 L C -0.394 176.586 176.870 0.184 0.000 0.984 74 L CA -0.796 54.137 54.840 0.155 0.000 0.819 74 L CB 2.229 44.443 42.059 0.258 0.000 1.330 74 L HN -0.029 nan 8.230 nan 0.000 0.410 75 S N 1.402 117.219 115.700 0.195 0.000 2.747 75 S HA 0.514 4.993 4.470 0.015 0.000 0.300 75 S C 1.032 175.815 174.600 0.305 0.000 1.121 75 S CA -0.926 57.403 58.200 0.215 0.000 0.995 75 S CB 1.573 64.853 63.200 0.134 0.000 1.113 75 S HN 0.450 nan 8.310 nan 0.000 0.547 76 I N 0.903 121.655 120.570 0.303 0.000 2.394 76 I HA -0.105 4.074 4.170 0.015 0.000 0.251 76 I C 2.604 178.859 176.117 0.229 0.000 1.136 76 I CA 1.555 63.019 61.300 0.274 0.000 1.425 76 I CB -1.502 36.671 38.000 0.288 0.000 1.079 76 I HN 0.942 nan 8.210 nan 0.000 0.425 77 E N 1.219 121.532 120.200 0.189 0.000 2.085 77 E HA -0.248 4.111 4.350 0.015 0.000 0.194 77 E C 1.630 178.312 176.600 0.136 0.000 0.994 77 E CA 1.542 58.031 56.400 0.149 0.000 0.801 77 E CB 0.145 29.913 29.700 0.115 0.000 0.743 77 E HN 0.407 nan 8.360 nan 0.000 0.453 78 D N 0.693 121.178 120.400 0.142 0.000 2.097 78 D HA -0.165 4.485 4.640 0.015 0.000 0.195 78 D C 2.219 178.599 176.300 0.133 0.000 0.989 78 D CA 0.884 54.956 54.000 0.119 0.000 0.827 78 D CB -0.290 40.586 40.800 0.127 0.000 0.966 78 D HN 0.288 nan 8.370 nan 0.000 0.456 79 L N 0.530 121.881 121.223 0.213 0.000 2.042 79 L HA -0.156 4.194 4.340 0.015 0.000 0.210 79 L C 2.548 179.560 176.870 0.236 0.000 1.076 79 L CA 0.699 55.717 54.840 0.295 0.000 0.749 79 L CB -0.451 41.856 42.059 0.413 0.000 0.893 79 L HN 0.039 nan 8.230 nan 0.000 0.432 80 L N -0.380 120.978 121.223 0.225 0.000 2.353 80 L HA -0.186 4.163 4.340 0.015 0.000 0.220 80 L C 2.270 179.171 176.870 0.053 0.000 1.133 80 L CA 1.080 56.031 54.840 0.186 0.000 0.798 80 L CB -0.383 41.788 42.059 0.186 0.000 0.922 80 L HN 0.261 nan 8.230 nan 0.000 0.445 81 K N -0.207 120.204 120.400 0.017 0.000 2.361 81 K HA 0.077 4.406 4.320 0.015 0.000 0.196 81 K C 1.965 178.499 176.600 -0.109 0.000 1.039 81 K CA 0.403 56.673 56.287 -0.027 0.000 1.001 81 K CB 0.221 32.717 32.500 -0.007 0.000 0.795 81 K HN 0.248 nan 8.250 nan 0.000 0.495 82 I N 0.217 120.666 120.570 -0.202 0.000 2.142 82 I HA -0.241 3.938 4.170 0.015 0.000 0.240 82 I C 1.172 177.069 176.117 -0.367 0.000 1.078 82 I CA 1.142 62.245 61.300 -0.329 0.000 1.343 82 I CB -0.191 37.536 38.000 -0.456 0.000 1.046 82 I HN 0.193 nan 8.210 nan 0.000 0.405 83 H N 0.712 119.435 119.070 -0.578 0.000 2.652 83 H HA 0.071 4.636 4.556 0.015 0.000 0.298 83 H C 1.521 176.749 175.328 -0.167 0.000 1.076 83 H CA -0.026 55.813 56.048 -0.348 0.000 1.360 83 H CB 1.011 30.580 29.762 -0.322 0.000 1.421 83 H HN 0.139 nan 8.280 nan 0.000 0.464 84 S N 2.135 117.785 115.700 -0.084 0.000 2.387 84 S HA -0.238 4.241 4.470 0.015 0.000 0.230 84 S C 1.989 176.653 174.600 0.106 0.000 1.035 84 S CA 1.639 59.836 58.200 -0.005 0.000 1.014 84 S CB -0.307 62.859 63.200 -0.057 0.000 0.836 84 S HN 0.570 nan 8.310 nan 0.000 0.466 85 S N 1.130 117.015 115.700 0.310 0.000 2.382 85 S HA -0.050 4.429 4.470 0.015 0.000 0.228 85 S C 2.011 176.643 174.600 0.053 0.000 1.027 85 S CA 1.609 59.915 58.200 0.176 0.000 0.991 85 S CB -0.736 62.586 63.200 0.202 0.000 0.823 85 S HN 0.736 nan 8.310 nan 0.000 0.469 86 T N 1.696 116.298 114.554 0.080 0.000 2.937 86 T HA 0.032 4.392 4.350 0.015 0.000 0.260 86 T C 1.750 176.464 174.700 0.024 0.000 1.051 86 T CA 0.769 62.884 62.100 0.026 0.000 1.141 86 T CB -0.366 68.560 68.868 0.096 0.000 0.879 86 T HN 0.328 nan 8.240 nan 0.000 0.459 87 N N 1.624 120.343 118.700 0.031 0.000 2.104 87 N HA -0.122 4.627 4.740 0.015 0.000 0.190 87 N C 1.664 177.175 175.510 0.003 0.000 1.024 87 N CA 1.435 54.493 53.050 0.013 0.000 0.853 87 N CB -0.096 38.386 38.487 -0.007 0.000 1.008 87 N HN 0.478 nan 8.380 nan 0.000 0.424 88 E N -0.590 119.608 120.200 -0.004 0.000 2.268 88 E HA -0.124 4.235 4.350 0.015 0.000 0.195 88 E C 1.831 178.406 176.600 -0.042 0.000 0.995 88 E CA 0.471 56.860 56.400 -0.017 0.000 0.836 88 E CB 0.009 29.700 29.700 -0.015 0.000 0.763 88 E HN 0.341 nan 8.360 nan 0.000 0.491 89 R N 0.503 120.961 120.500 -0.070 0.000 2.254 89 R HA 0.007 4.356 4.340 0.015 0.000 0.195 89 R C 1.983 178.250 176.300 -0.055 0.000 0.957 89 R CA 0.121 56.146 56.100 -0.126 0.000 1.024 89 R CB 0.284 30.422 30.300 -0.270 0.000 0.952 89 R HN -0.020 nan 8.270 nan 0.000 0.484 90 V N 1.322 121.234 119.914 -0.002 0.000 2.278 90 V HA -0.317 3.812 4.120 0.015 0.000 0.251 90 V C 2.404 178.529 176.094 0.051 0.000 1.062 90 V CA 2.194 64.521 62.300 0.046 0.000 1.038 90 V CB -0.769 31.088 31.823 0.056 0.000 0.646 90 V HN 0.518 nan 8.190 nan 0.000 0.447 91 A N 0.056 122.895 122.820 0.031 0.000 2.070 91 A HA -0.157 4.173 4.320 0.015 0.000 0.220 91 A C 1.992 179.601 177.584 0.042 0.000 1.159 91 A CA 2.132 54.191 52.037 0.036 0.000 0.656 91 A CB -0.563 18.450 19.000 0.021 0.000 0.800 91 A HN 0.687 nan 8.150 nan 0.000 0.453 92 T N -3.819 110.754 114.554 0.032 0.000 3.296 92 T HA 0.339 4.698 4.350 0.015 0.000 0.285 92 T C 1.005 175.749 174.700 0.073 0.000 1.014 92 T CA 0.116 62.243 62.100 0.044 0.000 0.920 92 T CB 0.032 68.908 68.868 0.014 0.000 1.143 92 T HN 0.053 nan 8.240 nan 0.000 0.522 93 L N 2.504 123.789 121.223 0.103 0.000 1.990 93 L HA -0.035 4.314 4.340 0.015 0.000 0.213 93 L C 2.207 179.234 176.870 0.262 0.000 1.072 93 L CA 2.095 57.037 54.840 0.171 0.000 0.755 93 L CB -0.948 41.260 42.059 0.249 0.000 0.889 93 L HN 0.409 nan 8.230 nan 0.000 0.432 94 N N -0.588 118.314 118.700 0.336 0.000 2.120 94 N HA -0.198 4.551 4.740 0.015 0.000 0.188 94 N C 1.545 177.208 175.510 0.256 0.000 1.024 94 N CA 1.729 55.050 53.050 0.451 0.000 0.852 94 N CB -0.267 38.460 38.487 0.401 0.000 1.003 94 N HN 0.410 nan 8.380 nan 0.000 0.424 95 D N -0.557 119.939 120.400 0.160 0.000 2.144 95 D HA -0.154 4.495 4.640 0.015 0.000 0.199 95 D C 1.606 177.921 176.300 0.025 0.000 0.984 95 D CA 0.620 54.673 54.000 0.089 0.000 0.834 95 D CB -0.455 40.374 40.800 0.049 0.000 0.955 95 D HN 0.322 nan 8.370 nan 0.000 0.465 96 F N 0.615 120.457 119.950 -0.179 0.000 2.051 96 F HA -0.253 4.283 4.527 0.014 0.000 0.296 96 F C 2.198 177.698 175.800 -0.500 0.000 1.122 96 F CA 1.523 59.308 58.000 -0.360 0.000 1.201 96 F CB -0.628 38.055 39.000 -0.528 0.000 0.978 96 F HN -0.053 nan 8.300 nan 0.000 0.472 97 Y N -0.084 119.952 120.300 -0.440 0.000 2.293 97 Y HA -0.178 4.381 4.550 0.016 0.000 0.291 97 Y C 2.576 178.115 175.900 -0.601 0.000 1.137 97 Y CA 1.517 59.061 58.100 -0.928 0.000 1.202 97 Y CB -0.783 36.599 38.460 -1.796 0.000 0.990 97 Y HN 0.031 nan 8.280 nan 0.000 0.537 98 T N -0.738 113.772 114.554 -0.073 0.000 2.821 98 T HA -0.241 4.118 4.350 0.015 0.000 0.267 98 T C 1.476 176.181 174.700 0.009 0.000 1.046 98 T CA 1.509 63.686 62.100 0.128 0.000 1.139 98 T CB -0.564 68.426 68.868 0.204 0.000 0.871 98 T HN 0.416 nan 8.240 nan 0.000 0.454 99 Y N 1.841 122.005 120.300 -0.227 0.000 2.163 99 Y HA -0.121 4.438 4.550 0.015 0.000 0.288 99 Y C 2.258 177.951 175.900 -0.344 0.000 1.136 99 Y CA 0.702 58.643 58.100 -0.264 0.000 1.147 99 Y CB -0.711 37.552 38.460 -0.329 0.000 0.987 99 Y HN -0.043 nan 8.280 nan 0.000 0.509 100 V N 0.044 119.558 119.914 -0.667 0.000 2.233 100 V HA -0.336 3.793 4.120 0.015 0.000 0.247 100 V C 2.203 177.996 176.094 -0.503 0.000 1.050 100 V CA 2.396 64.222 62.300 -0.791 0.000 1.010 100 V CB -0.984 30.166 31.823 -1.121 0.000 0.637 100 V HN 0.427 nan 8.190 nan 0.000 0.444 101 F N 0.653 120.487 119.950 -0.194 0.000 2.502 101 F HA 0.048 4.585 4.527 0.016 0.000 0.298 101 F C 2.275 178.017 175.800 -0.096 0.000 1.111 101 F CA 0.624 58.567 58.000 -0.095 0.000 1.445 101 F CB -0.468 38.528 39.000 -0.006 0.000 1.081 101 F HN 0.271 nan 8.300 nan 0.000 0.558 102 G N -0.529 108.273 108.800 0.004 0.000 2.511 102 G HA2 -0.146 3.823 3.960 0.015 0.000 0.217 102 G HA3 -0.146 3.823 3.960 0.015 0.000 0.217 102 G C 1.341 176.180 174.900 -0.102 0.000 1.133 102 G CA 0.338 45.425 45.100 -0.021 0.000 0.792 102 G HN 0.241 nan 8.290 nan 0.000 0.539 103 N N -0.184 118.378 118.700 -0.230 0.000 2.205 103 N HA 0.206 4.956 4.740 0.015 0.000 0.201 103 N C -0.269 175.156 175.510 -0.143 0.000 1.128 103 N CA 0.064 52.971 53.050 -0.238 0.000 0.867 103 N CB 1.236 39.446 38.487 -0.461 0.000 0.996 103 N HN 0.214 nan 8.380 nan 0.000 0.503 104 I N 1.647 122.166 120.570 -0.085 0.000 2.466 104 I HA 0.111 4.290 4.170 0.015 0.000 0.279 104 I C 0.111 176.251 176.117 0.038 0.000 1.033 104 I CA -0.704 60.586 61.300 -0.016 0.000 1.123 104 I CB 1.621 39.624 38.000 0.006 0.000 1.237 104 I HN -0.279 nan 8.210 nan 0.000 0.460 105 K N 5.243 125.659 120.400 0.027 0.000 2.448 105 K HA -0.036 4.294 4.320 0.015 0.000 0.278 105 K C 0.066 176.702 176.600 0.060 0.000 1.009 105 K CA 0.159 56.476 56.287 0.050 0.000 0.995 105 K CB 0.172 32.704 32.500 0.053 0.000 0.917 105 K HN 0.545 nan 8.250 nan 0.000 0.481 106 H N 0.557 119.642 119.070 0.025 0.000 1.936 106 H HA -0.187 4.378 4.556 0.016 0.000 0.296 106 H C -0.868 174.466 175.328 0.009 0.000 0.769 106 H CA 0.523 56.572 56.048 0.002 0.000 0.988 106 H CB -0.483 29.272 29.762 -0.012 0.000 1.492 106 H HN 0.210 nan 8.280 nan 0.000 0.256 107 V N 4.516 124.215 119.914 -0.359 0.000 2.465 107 V HA 0.145 4.274 4.120 0.015 0.000 0.279 107 V C 1.006 176.998 176.094 -0.170 0.000 1.045 107 V CA 0.585 62.805 62.300 -0.132 0.000 0.938 107 V CB 1.820 33.664 31.823 0.035 0.000 0.986 107 V HN 0.804 nan 8.190 nan 0.000 0.467 108 S N 1.860 117.554 115.700 -0.010 0.000 2.575 108 S HA 0.158 4.638 4.470 0.015 0.000 0.230 108 S C 0.550 175.168 174.600 0.029 0.000 1.062 108 S CA 0.278 58.497 58.200 0.032 0.000 0.913 108 S CB 0.524 63.778 63.200 0.089 0.000 0.837 108 S HN 0.903 nan 8.310 nan 0.000 0.487 109 S N 0.721 116.450 115.700 0.049 0.000 2.540 109 S HA 0.787 5.266 4.470 0.015 0.000 0.275 109 S C -1.064 173.594 174.600 0.096 0.000 1.123 109 S CA -0.767 57.500 58.200 0.112 0.000 0.907 109 S CB 1.611 64.912 63.200 0.168 0.000 1.081 109 S HN 0.199 nan 8.310 nan 0.000 0.476 110 I N 2.131 122.749 120.570 0.080 0.000 2.686 110 I HA 0.494 4.673 4.170 0.015 0.000 0.295 110 I C -1.573 174.375 176.117 -0.281 0.000 1.114 110 I CA -0.986 60.221 61.300 -0.155 0.000 1.038 110 I CB 2.212 40.039 38.000 -0.289 0.000 1.238 110 I HN 0.650 nan 8.210 nan 0.000 0.420 111 L N 5.166 126.053 121.223 -0.561 0.000 2.319 111 L HA 0.530 4.879 4.340 0.015 0.000 0.281 111 L C -0.974 175.612 176.870 -0.473 0.000 1.005 111 L CA 0.057 54.455 54.840 -0.738 0.000 0.828 111 L CB 1.300 42.545 42.059 -1.358 0.000 1.227 111 L HN 0.414 nan 8.230 nan 0.000 0.415 112 D N 4.655 124.816 120.400 -0.399 0.000 2.467 112 D HA 0.156 4.805 4.640 0.015 0.000 0.220 112 D C -1.122 175.214 176.300 0.061 0.000 1.103 112 D CA -0.091 53.859 54.000 -0.084 0.000 0.886 112 D CB 0.243 41.023 40.800 -0.034 0.000 1.025 112 D HN 0.399 nan 8.370 nan 0.000 0.514 113 F N 2.408 122.397 119.950 0.064 0.000 2.445 113 F HA 0.395 4.932 4.527 0.016 0.000 0.359 113 F C 1.403 177.325 175.800 0.203 0.000 1.101 113 F CA 0.341 58.472 58.000 0.219 0.000 1.177 113 F CB 0.869 40.058 39.000 0.314 0.000 1.110 113 F HN 0.532 nan 8.300 nan 0.000 0.522 114 G N 4.468 113.137 108.800 -0.219 0.000 2.256 114 G HA2 -0.347 3.623 3.960 0.015 0.000 0.272 114 G HA3 -0.347 3.623 3.960 0.015 0.000 0.272 114 G C 1.057 175.961 174.900 0.006 0.000 1.076 114 G CA 0.177 45.213 45.100 -0.106 0.000 0.882 114 G HN 1.323 nan 8.290 nan 0.000 0.497 115 C N -1.324 117.967 119.300 -0.014 0.000 2.403 115 C HA 0.357 4.826 4.460 0.015 0.000 0.279 115 C C 2.808 177.820 174.990 0.036 0.000 1.269 115 C CA 1.017 60.077 59.018 0.069 0.000 1.774 115 C CB -1.289 26.504 27.740 0.090 0.000 1.993 115 C HN 2.559 nan 8.230 nan 0.000 0.496 116 G N 0.464 109.255 108.800 -0.015 0.000 2.574 116 G HA2 -0.328 3.641 3.960 0.015 0.000 0.286 116 G HA3 -0.328 3.641 3.960 0.015 0.000 0.286 116 G C 0.039 174.981 174.900 0.069 0.000 1.212 116 G CA 0.627 45.670 45.100 -0.095 0.000 0.979 116 G HN 0.491 nan 8.290 nan 0.000 0.557 117 F N 2.486 122.315 119.950 -0.202 0.000 2.732 117 F HA 0.234 4.770 4.527 0.015 0.000 0.303 117 F C 2.248 178.095 175.800 0.079 0.000 1.110 117 F CA 0.627 58.638 58.000 0.018 0.000 1.355 117 F CB -0.259 38.787 39.000 0.077 0.000 1.081 117 F HN 0.507 nan 8.300 nan 0.000 0.565 118 N N 0.964 119.783 118.700 0.198 0.000 2.205 118 N HA -0.162 4.587 4.740 0.015 0.000 0.186 118 N C -0.968 174.708 175.510 0.277 0.000 1.015 118 N CA 1.065 54.255 53.050 0.235 0.000 0.862 118 N CB -0.440 38.202 38.487 0.257 0.000 0.986 118 N HN 0.132 nan 8.380 nan 0.000 0.429 119 P HA -0.129 nan 4.420 nan 0.000 0.216 119 P C 1.461 178.916 177.300 0.258 0.000 1.150 119 P CA 0.770 64.085 63.100 0.359 0.000 0.843 119 P CB 0.041 32.032 31.700 0.485 0.000 0.787 120 L N -0.838 120.488 121.223 0.171 0.000 2.109 120 L HA -0.029 4.320 4.340 0.015 0.000 0.207 120 L C 2.286 179.329 176.870 0.289 0.000 1.086 120 L CA 1.695 56.636 54.840 0.168 0.000 0.760 120 L CB -1.508 40.630 42.059 0.131 0.000 0.910 120 L HN -0.132 nan 8.230 nan 0.000 0.437 121 A N -0.986 122.001 122.820 0.278 0.000 1.933 121 A HA -0.196 4.133 4.320 0.015 0.000 0.218 121 A C 2.193 179.959 177.584 0.303 0.000 1.175 121 A CA 1.767 53.981 52.037 0.296 0.000 0.628 121 A CB -0.868 18.299 19.000 0.278 0.000 0.814 121 A HN 0.395 nan 8.150 nan 0.000 0.444 122 L N -1.321 120.037 121.223 0.225 0.000 2.046 122 L HA -0.148 4.202 4.340 0.015 0.000 0.208 122 L C 2.300 179.260 176.870 0.149 0.000 1.077 122 L CA 2.450 57.310 54.840 0.033 0.000 0.747 122 L CB -1.007 40.939 42.059 -0.189 0.000 0.896 122 L HN 0.554 nan 8.230 nan 0.000 0.432 123 Y N 0.187 120.570 120.300 0.138 0.000 2.128 123 Y HA -0.324 4.235 4.550 0.015 0.000 0.284 123 Y C 2.725 178.684 175.900 0.098 0.000 1.154 123 Y CA 2.294 60.472 58.100 0.129 0.000 1.149 123 Y CB -0.478 38.024 38.460 0.071 0.000 0.976 123 Y HN 0.427 nan 8.280 nan 0.000 0.505 124 Q N -0.494 119.325 119.800 0.031 0.000 2.084 124 Q HA -0.234 4.115 4.340 0.015 0.000 0.202 124 Q C 2.064 178.042 176.000 -0.035 0.000 0.978 124 Q CA 2.365 58.138 55.803 -0.051 0.000 0.844 124 Q CB -0.855 27.987 28.738 0.174 0.000 0.898 124 Q HN 0.705 nan 8.270 nan 0.000 0.426 125 W N 0.838 122.094 121.300 -0.074 0.000 2.443 125 W HA 0.073 4.743 4.660 0.017 0.000 0.296 125 W C 0.299 176.753 176.519 -0.108 0.000 1.202 125 W CA 0.736 58.052 57.345 -0.048 0.000 1.312 125 W CB -0.331 29.126 29.460 -0.004 0.000 1.120 125 W HN 0.138 nan 8.180 nan 0.000 0.536 126 N N 0.991 119.585 118.700 -0.176 0.000 2.441 126 N HA -0.083 4.666 4.740 0.015 0.000 0.251 126 N C 0.833 176.067 175.510 -0.459 0.000 1.242 126 N CA 1.151 53.969 53.050 -0.387 0.000 0.898 126 N CB 0.768 39.196 38.487 -0.097 0.000 1.100 126 N HN 0.379 nan 8.380 nan 0.000 0.443 127 E N 1.153 121.074 120.200 -0.466 0.000 2.476 127 E HA 0.033 4.393 4.350 0.015 0.000 0.193 127 E C -0.292 176.182 176.600 -0.210 0.000 0.966 127 E CA 0.211 56.414 56.400 -0.327 0.000 1.114 127 E CB 0.193 29.692 29.700 -0.336 0.000 1.151 127 E HN 0.816 nan 8.360 nan 0.000 0.487 128 N N 0.936 119.520 118.700 -0.194 0.000 2.545 128 N HA 0.052 4.802 4.740 0.015 0.000 0.283 128 N C -1.093 174.354 175.510 -0.106 0.000 1.596 128 N CA -0.151 52.827 53.050 -0.120 0.000 0.862 128 N CB 0.192 38.623 38.487 -0.094 0.000 1.422 128 N HN -0.065 nan 8.380 nan 0.000 0.489 129 E N 1.138 121.261 120.200 -0.128 0.000 2.383 129 E HA 0.032 4.391 4.350 0.015 0.000 0.264 129 E C -0.239 176.307 176.600 -0.091 0.000 1.050 129 E CA 0.060 56.383 56.400 -0.128 0.000 0.896 129 E CB 1.698 31.292 29.700 -0.177 0.000 0.982 129 E HN 0.297 nan 8.360 nan 0.000 0.424 130 K N 3.620 123.978 120.400 -0.070 0.000 2.296 130 K HA 0.358 4.687 4.320 0.015 0.000 0.257 130 K C -0.892 175.680 176.600 -0.047 0.000 1.088 130 K CA -0.136 56.131 56.287 -0.033 0.000 0.980 130 K CB -0.205 32.304 32.500 0.014 0.000 1.430 130 K HN 0.400 nan 8.250 nan 0.000 0.441 131 I N 4.622 125.150 120.570 -0.071 0.000 2.722 131 I HA 0.335 4.514 4.170 0.015 0.000 0.295 131 I C -0.466 175.601 176.117 -0.083 0.000 1.161 131 I CA -1.072 60.183 61.300 -0.075 0.000 1.032 131 I CB 2.433 40.372 38.000 -0.101 0.000 1.244 131 I HN 0.389 nan 8.210 nan 0.000 0.421 132 I N 5.121 125.653 120.570 -0.064 0.000 2.291 132 I HA 0.193 4.373 4.170 0.015 0.000 0.290 132 I C -1.079 174.927 176.117 -0.185 0.000 1.050 132 I CA -0.527 60.689 61.300 -0.139 0.000 1.245 132 I CB 0.615 38.566 38.000 -0.081 0.000 1.405 132 I HN 0.463 nan 8.210 nan 0.000 0.478 133 Y N 7.135 127.153 120.300 -0.469 0.000 2.353 133 Y HA 0.345 4.905 4.550 0.016 0.000 0.340 133 Y C -0.277 175.299 175.900 -0.541 0.000 0.972 133 Y CA -0.500 57.312 58.100 -0.480 0.000 1.157 133 Y CB 0.425 38.504 38.460 -0.635 0.000 1.157 133 Y HN 0.438 nan 8.280 nan 0.000 0.495 134 H N 5.455 124.140 119.070 -0.643 0.000 2.552 134 H HA 0.620 5.185 4.556 0.016 0.000 0.311 134 H C -0.712 174.138 175.328 -0.797 0.000 1.071 134 H CA -0.477 55.247 56.048 -0.540 0.000 1.307 134 H CB 1.301 30.913 29.762 -0.249 0.000 1.416 134 H HN 0.784 nan 8.280 nan 0.000 0.464 135 A N 4.368 126.847 122.820 -0.569 0.000 2.303 135 A HA 0.432 4.761 4.320 0.015 0.000 0.320 135 A C -1.514 176.029 177.584 -0.068 0.000 1.192 135 A CA -0.593 51.197 52.037 -0.411 0.000 0.821 135 A CB 0.833 19.614 19.000 -0.365 0.000 1.188 135 A HN 0.681 nan 8.150 nan 0.000 0.492 136 Y N 1.839 122.028 120.300 -0.184 0.000 2.421 136 Y HA 0.624 5.182 4.550 0.013 0.000 0.339 136 Y C -1.320 174.446 175.900 -0.223 0.000 0.996 136 Y CA -1.015 56.978 58.100 -0.178 0.000 1.046 136 Y CB 1.820 40.135 38.460 -0.241 0.000 1.226 136 Y HN 0.713 nan 8.280 nan 0.000 0.445 137 D N 5.357 125.143 120.400 -1.023 0.000 2.736 137 D HA 0.160 4.809 4.640 0.015 0.000 0.223 137 D C 0.227 176.018 176.300 -0.849 0.000 1.231 137 D CA -0.409 53.097 54.000 -0.823 0.000 0.818 137 D CB 2.427 43.045 40.800 -0.303 0.000 1.587 137 D HN 0.830 nan 8.370 nan 0.000 0.463 138 I N 1.113 121.337 120.570 -0.577 0.000 2.567 138 I HA -0.147 4.032 4.170 0.015 0.000 0.257 138 I C 0.534 176.582 176.117 -0.116 0.000 1.184 138 I CA 0.897 62.033 61.300 -0.272 0.000 1.451 138 I CB 0.248 38.197 38.000 -0.085 0.000 1.089 138 I HN 0.255 nan 8.210 nan 0.000 0.441 139 D N 1.411 121.765 120.400 -0.076 0.000 2.435 139 D HA -0.041 4.608 4.640 0.015 0.000 0.230 139 D C 1.317 177.600 176.300 -0.028 0.000 1.215 139 D CA 0.098 54.119 54.000 0.035 0.000 0.947 139 D CB 0.595 41.495 40.800 0.167 0.000 1.048 139 D HN 0.236 nan 8.370 nan 0.000 0.512 140 R N 3.186 123.676 120.500 -0.017 0.000 2.091 140 R HA -0.186 4.163 4.340 0.015 0.000 0.238 140 R C 1.749 177.996 176.300 -0.090 0.000 1.136 140 R CA 1.634 57.710 56.100 -0.040 0.000 0.959 140 R CB -0.005 30.295 30.300 0.000 0.000 0.856 140 R HN 0.426 nan 8.270 nan 0.000 0.437 141 A N 0.811 123.602 122.820 -0.048 0.000 1.933 141 A HA -0.213 4.116 4.320 0.015 0.000 0.218 141 A C 2.015 179.211 177.584 -0.646 0.000 1.175 141 A CA 1.637 53.579 52.037 -0.159 0.000 0.628 141 A CB -0.548 18.545 19.000 0.155 0.000 0.814 141 A HN 0.624 nan 8.150 nan 0.000 0.444 142 E N -0.333 119.485 120.200 -0.637 0.000 2.077 142 E HA -0.166 4.193 4.350 0.015 0.000 0.193 142 E C 1.771 178.005 176.600 -0.610 0.000 0.989 142 E CA 1.183 56.969 56.400 -1.024 0.000 0.800 142 E CB -0.115 29.379 29.700 -0.344 0.000 0.746 142 E HN 0.488 nan 8.360 nan 0.000 0.452 143 I N 1.252 121.613 120.570 -0.348 0.000 2.226 143 I HA -0.211 3.968 4.170 0.015 0.000 0.245 143 I C 2.545 178.420 176.117 -0.402 0.000 1.100 143 I CA 1.291 62.437 61.300 -0.258 0.000 1.374 143 I CB -1.535 36.404 38.000 -0.102 0.000 1.057 143 I HN 0.177 nan 8.210 nan 0.000 0.413 144 A N 0.621 123.236 122.820 -0.341 0.000 1.902 144 A HA -0.270 4.059 4.320 0.015 0.000 0.217 144 A C 2.304 179.676 177.584 -0.353 0.000 1.181 144 A CA 1.515 53.365 52.037 -0.312 0.000 0.623 144 A CB -1.076 17.811 19.000 -0.188 0.000 0.818 144 A HN 0.382 nan 8.150 nan 0.000 0.443 145 F N 0.686 120.308 119.950 -0.547 0.000 2.075 145 F HA -0.150 4.386 4.527 0.015 0.000 0.297 145 F C 1.933 177.426 175.800 -0.511 0.000 1.113 145 F CA 1.828 59.544 58.000 -0.475 0.000 1.218 145 F CB -0.416 38.226 39.000 -0.597 0.000 0.984 145 F HN 0.141 nan 8.300 nan 0.000 0.472 146 L N -0.647 120.199 121.223 -0.627 0.000 2.042 146 L HA -0.256 4.093 4.340 0.015 0.000 0.210 146 L C 2.763 179.119 176.870 -0.857 0.000 1.076 146 L CA 1.645 56.054 54.840 -0.718 0.000 0.749 146 L CB -1.098 40.684 42.059 -0.461 0.000 0.893 146 L HN 0.248 nan 8.230 nan 0.000 0.432 147 S N -0.844 114.183 115.700 -1.121 0.000 2.382 147 S HA -0.165 4.315 4.470 0.015 0.000 0.228 147 S C 2.183 176.389 174.600 -0.657 0.000 1.027 147 S CA 1.658 59.116 58.200 -1.237 0.000 0.991 147 S CB -0.040 62.472 63.200 -1.146 0.000 0.823 147 S HN 0.408 nan 8.310 nan 0.000 0.469 148 S N 1.364 116.721 115.700 -0.572 0.000 2.368 148 S HA 0.028 4.508 4.470 0.015 0.000 0.224 148 S C 1.763 176.086 174.600 -0.463 0.000 1.029 148 S CA 0.994 58.940 58.200 -0.424 0.000 0.988 148 S CB -0.269 62.720 63.200 -0.351 0.000 0.838 148 S HN 0.433 nan 8.310 nan 0.000 0.462 149 I N 1.778 121.944 120.570 -0.674 0.000 2.163 149 I HA -0.084 4.095 4.170 0.015 0.000 0.240 149 I C 2.163 177.962 176.117 -0.531 0.000 1.081 149 I CA 1.338 62.224 61.300 -0.691 0.000 1.353 149 I CB -1.184 36.237 38.000 -0.965 0.000 1.054 149 I HN 0.263 nan 8.210 nan 0.000 0.407 150 I N 0.918 121.160 120.570 -0.548 0.000 2.454 150 I HA -0.196 3.983 4.170 0.015 0.000 0.254 150 I C 2.533 178.438 176.117 -0.353 0.000 1.156 150 I CA 1.315 62.306 61.300 -0.515 0.000 1.433 150 I CB -0.753 36.916 38.000 -0.551 0.000 1.082 150 I HN 0.239 nan 8.210 nan 0.000 0.432 151 G N 0.829 109.456 108.800 -0.289 0.000 2.471 151 G HA2 -0.191 3.778 3.960 0.015 0.000 0.219 151 G HA3 -0.191 3.778 3.960 0.015 0.000 0.219 151 G C 1.693 176.508 174.900 -0.143 0.000 1.125 151 G CA 0.366 45.361 45.100 -0.174 0.000 0.775 151 G HN 0.368 nan 8.290 nan 0.000 0.548 152 K N -0.525 119.771 120.400 -0.174 0.000 2.305 152 K HA 0.226 4.556 4.320 0.015 0.000 0.199 152 K C 0.750 177.294 176.600 -0.093 0.000 1.047 152 K CA -0.091 56.134 56.287 -0.103 0.000 0.976 152 K CB 0.065 32.529 32.500 -0.058 0.000 0.765 152 K HN 0.257 nan 8.250 nan 0.000 0.474 153 L N 1.045 122.164 121.223 -0.173 0.000 2.456 153 L HA 0.234 4.584 4.340 0.015 0.000 0.257 153 L C -0.003 176.851 176.870 -0.027 0.000 1.162 153 L CA -0.880 53.867 54.840 -0.155 0.000 0.808 153 L CB 0.336 42.099 42.059 -0.493 0.000 1.136 153 L HN -0.193 nan 8.230 nan 0.000 0.466 154 K N 0.839 121.292 120.400 0.088 0.000 2.339 154 K HA 0.514 4.844 4.320 0.015 0.000 0.264 154 K C -0.865 175.854 176.600 0.197 0.000 0.986 154 K CA -0.202 56.151 56.287 0.111 0.000 0.866 154 K CB 1.467 34.017 32.500 0.084 0.000 1.103 154 K HN 0.615 nan 8.250 nan 0.000 0.441 155 T N 1.346 116.002 114.554 0.168 0.000 2.885 155 T HA 0.226 4.585 4.350 0.015 0.000 0.322 155 T C 0.689 175.461 174.700 0.121 0.000 1.387 155 T CA -0.091 62.120 62.100 0.185 0.000 1.041 155 T CB 0.947 70.028 68.868 0.355 0.000 1.287 155 T HN 0.662 nan 8.240 nan 0.000 0.491 156 T N 1.579 116.171 114.554 0.064 0.000 2.951 156 T HA 0.242 4.601 4.350 0.015 0.000 0.268 156 T C 1.251 175.967 174.700 0.027 0.000 1.073 156 T CA 0.399 62.516 62.100 0.028 0.000 1.134 156 T CB -0.439 68.420 68.868 -0.016 0.000 0.884 156 T HN 0.586 nan 8.240 nan 0.000 0.479 157 I N 1.981 122.577 120.570 0.043 0.000 2.588 157 I HA 0.155 4.334 4.170 0.015 0.000 0.283 157 I C 0.261 176.385 176.117 0.012 0.000 1.119 157 I CA -0.242 61.034 61.300 -0.039 0.000 1.419 157 I CB 0.705 38.603 38.000 -0.171 0.000 1.394 157 I HN 0.091 nan 8.210 nan 0.000 0.562 158 K N 6.610 126.970 120.400 -0.067 0.000 2.264 158 K HA 0.337 4.666 4.320 0.015 0.000 0.277 158 K C -1.266 175.274 176.600 -0.099 0.000 1.067 158 K CA -0.462 55.819 56.287 -0.010 0.000 0.900 158 K CB 0.802 33.281 32.500 -0.034 0.000 1.124 158 K HN 0.287 nan 8.250 nan 0.000 0.469 159 Y N 1.886 122.162 120.300 -0.041 0.000 2.304 159 Y HA 0.254 4.813 4.550 0.015 0.000 0.328 159 Y C 0.476 176.257 175.900 -0.199 0.000 1.123 159 Y CA -0.457 57.568 58.100 -0.127 0.000 1.218 159 Y CB 0.994 39.402 38.460 -0.088 0.000 1.207 159 Y HN 0.204 nan 8.280 nan 0.000 0.495 160 R N 3.947 124.288 120.500 -0.265 0.000 2.468 160 R HA 0.280 4.630 4.340 0.015 0.000 0.302 160 R C -1.868 174.293 176.300 -0.232 0.000 1.041 160 R CA -0.913 55.090 56.100 -0.162 0.000 0.899 160 R CB 0.584 30.761 30.300 -0.205 0.000 1.167 160 R HN 0.534 nan 8.270 nan 0.000 0.483 161 F N 3.436 123.418 119.950 0.054 0.000 2.404 161 F HA 0.377 4.913 4.527 0.015 0.000 0.358 161 F C 0.877 176.711 175.800 0.056 0.000 1.120 161 F CA -0.444 57.581 58.000 0.042 0.000 1.144 161 F CB 0.804 39.809 39.000 0.007 0.000 1.133 161 F HN 0.142 nan 8.300 nan 0.000 0.495 162 L N 4.151 125.495 121.223 0.201 0.000 2.334 162 L HA 0.362 4.711 4.340 0.015 0.000 0.277 162 L C 0.835 177.856 176.870 0.252 0.000 1.075 162 L CA -0.316 54.634 54.840 0.184 0.000 0.804 162 L CB 0.924 43.055 42.059 0.119 0.000 1.174 162 L HN 0.619 nan 8.230 nan 0.000 0.438 163 N N 0.794 119.602 118.700 0.181 0.000 2.239 163 N HA 0.064 4.814 4.740 0.015 0.000 0.208 163 N C -0.172 175.440 175.510 0.171 0.000 1.200 163 N CA 0.219 53.377 53.050 0.181 0.000 0.895 163 N CB 0.904 39.454 38.487 0.104 0.000 1.085 163 N HN 0.462 nan 8.380 nan 0.000 0.500 164 K N 1.980 122.427 120.400 0.078 0.000 2.316 164 K HA 0.127 4.456 4.320 0.015 0.000 0.267 164 K C 0.946 177.460 176.600 -0.142 0.000 1.025 164 K CA -0.173 56.123 56.287 0.014 0.000 0.896 164 K CB 1.597 34.099 32.500 0.004 0.000 1.124 164 K HN -0.028 nan 8.250 nan 0.000 0.451 165 E N 2.229 122.337 120.200 -0.153 0.000 2.085 165 E HA -0.230 4.129 4.350 0.015 0.000 0.194 165 E C 1.141 177.522 176.600 -0.365 0.000 0.994 165 E CA 2.091 58.238 56.400 -0.422 0.000 0.801 165 E CB 0.134 29.797 29.700 -0.061 0.000 0.743 165 E HN 0.742 nan 8.360 nan 0.000 0.453 166 S N 0.554 116.185 115.700 -0.114 0.000 2.400 166 S HA -0.191 4.289 4.470 0.015 0.000 0.232 166 S C 1.490 176.037 174.600 -0.089 0.000 1.025 166 S CA 1.450 59.633 58.200 -0.029 0.000 0.993 166 S CB -0.225 62.990 63.200 0.025 0.000 0.808 166 S HN 0.263 nan 8.310 nan 0.000 0.478 167 D N 1.355 121.676 120.400 -0.132 0.000 2.183 167 D HA 0.036 4.685 4.640 0.015 0.000 0.203 167 D C 2.102 178.314 176.300 -0.146 0.000 0.969 167 D CA 0.670 54.609 54.000 -0.100 0.000 0.842 167 D CB -0.440 40.322 40.800 -0.063 0.000 0.957 167 D HN 0.323 nan 8.370 nan 0.000 0.484 168 V N 0.711 120.425 119.914 -0.333 0.000 2.252 168 V HA -0.289 3.840 4.120 0.015 0.000 0.249 168 V C 1.946 177.942 176.094 -0.163 0.000 1.056 168 V CA 1.633 63.720 62.300 -0.354 0.000 1.022 168 V CB -0.856 30.523 31.823 -0.740 0.000 0.641 168 V HN 0.308 nan 8.190 nan 0.000 0.445 169 Y N -0.066 120.225 120.300 -0.015 0.000 2.616 169 Y HA -0.047 4.514 4.550 0.018 0.000 0.296 169 Y C 2.270 178.144 175.900 -0.042 0.000 1.154 169 Y CA 0.558 58.603 58.100 -0.092 0.000 1.325 169 Y CB -0.306 38.020 38.460 -0.224 0.000 1.007 169 Y HN 0.234 nan 8.280 nan 0.000 0.542 170 K N 0.296 120.732 120.400 0.060 0.000 2.361 170 K HA 0.092 4.421 4.320 0.015 0.000 0.196 170 K C 1.322 177.883 176.600 -0.066 0.000 1.039 170 K CA 0.264 56.551 56.287 -0.001 0.000 1.001 170 K CB 0.103 32.592 32.500 -0.018 0.000 0.795 170 K HN 0.221 nan 8.250 nan 0.000 0.495 171 G N 0.479 109.207 108.800 -0.120 0.000 2.562 171 G HA2 0.175 4.144 3.960 0.015 0.000 0.275 171 G HA3 0.175 4.144 3.960 0.015 0.000 0.275 171 G C -0.682 173.796 174.900 -0.703 0.000 1.196 171 G CA -0.313 44.500 45.100 -0.478 0.000 0.908 171 G HN -0.066 nan 8.290 nan 0.000 0.524 172 T N 0.778 114.844 114.554 -0.814 0.000 2.786 172 T HA 0.514 4.873 4.350 0.015 0.000 0.283 172 T C -1.332 172.884 174.700 -0.806 0.000 0.992 172 T CA 0.072 61.835 62.100 -0.561 0.000 0.954 172 T CB 0.584 69.333 68.868 -0.198 0.000 0.934 172 T HN 0.362 nan 8.240 nan 0.000 0.440 173 Y N 0.818 121.024 120.300 -0.157 0.000 2.462 173 Y HA 0.356 4.915 4.550 0.015 0.000 0.346 173 Y C 1.041 176.832 175.900 -0.181 0.000 0.976 173 Y CA -1.318 56.689 58.100 -0.155 0.000 1.044 173 Y CB 1.179 39.544 38.460 -0.159 0.000 1.230 173 Y HN 0.458 nan 8.280 nan 0.000 0.455 174 D N 0.839 121.245 120.400 0.010 0.000 2.144 174 D HA -0.077 4.572 4.640 0.015 0.000 0.199 174 D C -0.078 176.182 176.300 -0.067 0.000 0.984 174 D CA 1.454 55.430 54.000 -0.041 0.000 0.834 174 D CB 0.504 41.302 40.800 -0.004 0.000 0.955 174 D HN 0.238 nan 8.370 nan 0.000 0.465 175 V N 0.019 119.902 119.914 -0.052 0.000 2.971 175 V HA 0.386 4.515 4.120 0.015 0.000 0.309 175 V C -1.469 174.515 176.094 -0.182 0.000 1.130 175 V CA -0.723 61.516 62.300 -0.102 0.000 0.964 175 V CB 2.656 34.500 31.823 0.035 0.000 1.029 175 V HN -0.240 nan 8.190 nan 0.000 0.427 176 V N 6.254 126.033 119.914 -0.225 0.000 2.448 176 V HA 0.564 4.693 4.120 0.015 0.000 0.295 176 V C -0.810 175.383 176.094 0.166 0.000 1.025 176 V CA -0.577 61.584 62.300 -0.232 0.000 0.859 176 V CB 1.597 33.115 31.823 -0.509 0.000 0.988 176 V HN 0.684 nan 8.190 nan 0.000 0.431 177 F N 5.400 125.330 119.950 -0.033 0.000 2.411 177 F HA 0.561 5.097 4.527 0.014 0.000 0.350 177 F C 0.289 176.136 175.800 0.078 0.000 1.114 177 F CA -1.479 56.553 58.000 0.053 0.000 1.135 177 F CB 1.179 40.245 39.000 0.110 0.000 1.120 177 F HN 0.231 nan 8.300 nan 0.000 0.495 178 L N 5.620 126.983 121.223 0.232 0.000 2.529 178 L HA 0.322 4.671 4.340 0.015 0.000 0.246 178 L C -0.869 176.006 176.870 0.007 0.000 1.394 178 L CA -0.072 54.857 54.840 0.149 0.000 0.906 178 L CB 0.528 42.638 42.059 0.085 0.000 1.170 178 L HN 0.378 nan 8.230 nan 0.000 0.501 179 L N 2.566 123.809 121.223 0.034 0.000 2.315 179 L HA 0.280 4.629 4.340 0.015 0.000 0.283 179 L C 0.614 177.432 176.870 -0.086 0.000 1.089 179 L CA -0.554 54.244 54.840 -0.070 0.000 0.833 179 L CB 0.339 42.350 42.059 -0.080 0.000 1.170 179 L HN 0.477 nan 8.230 nan 0.000 0.442 180 K N 2.603 122.895 120.400 -0.179 0.000 3.077 180 K HA -0.213 4.116 4.320 0.015 0.000 0.264 180 K C 0.519 177.071 176.600 -0.080 0.000 1.008 180 K CA 0.435 56.635 56.287 -0.146 0.000 0.740 180 K CB -0.611 31.853 32.500 -0.060 0.000 1.273 180 K HN 0.627 nan 8.250 nan 0.000 0.477 181 M N -1.189 118.350 119.600 -0.101 0.000 2.740 181 M HA 0.098 4.587 4.480 0.015 0.000 0.253 181 M C 1.573 177.882 176.300 0.015 0.000 1.341 181 M CA 0.524 55.835 55.300 0.018 0.000 1.176 181 M CB -0.281 32.401 32.600 0.136 0.000 1.310 181 M HN 0.185 nan 8.290 nan 0.000 0.531 182 L N 1.062 122.270 121.223 -0.026 0.000 2.043 182 L HA -0.139 4.211 4.340 0.015 0.000 0.212 182 L C -0.654 176.349 176.870 0.222 0.000 1.075 182 L CA 2.429 57.372 54.840 0.172 0.000 0.752 182 L CB -2.089 40.177 42.059 0.346 0.000 0.891 182 L HN 0.135 nan 8.230 nan 0.000 0.432 183 P HA -0.105 nan 4.420 nan 0.000 0.216 183 P C 2.061 179.372 177.300 0.020 0.000 1.153 183 P CA 1.027 64.129 63.100 0.004 0.000 0.848 183 P CB 0.095 31.699 31.700 -0.161 0.000 0.787 184 V N -0.421 119.509 119.914 0.026 0.000 2.287 184 V HA -0.242 3.887 4.120 0.015 0.000 0.248 184 V C 2.439 178.551 176.094 0.029 0.000 1.053 184 V CA 1.755 64.078 62.300 0.038 0.000 1.027 184 V CB -1.315 30.543 31.823 0.059 0.000 0.646 184 V HN 0.065 nan 8.190 nan 0.000 0.447 185 L N 0.024 121.258 121.223 0.018 0.000 2.056 185 L HA -0.199 4.150 4.340 0.015 0.000 0.207 185 L C 2.601 179.461 176.870 -0.018 0.000 1.078 185 L CA 2.028 56.845 54.840 -0.038 0.000 0.749 185 L CB -0.689 41.262 42.059 -0.181 0.000 0.901 185 L HN 0.358 nan 8.230 nan 0.000 0.433 186 K N 0.791 121.208 120.400 0.029 0.000 2.074 186 K HA -0.299 4.030 4.320 0.015 0.000 0.209 186 K C 2.120 178.710 176.600 -0.017 0.000 1.048 186 K CA 1.977 58.278 56.287 0.023 0.000 0.926 186 K CB -0.273 32.214 32.500 -0.021 0.000 0.713 186 K HN 0.165 nan 8.250 nan 0.000 0.444 187 Q N 0.800 120.590 119.800 -0.016 0.000 2.170 187 Q HA -0.148 4.202 4.340 0.015 0.000 0.203 187 Q C 1.407 177.406 176.000 -0.001 0.000 0.976 187 Q CA 1.794 57.590 55.803 -0.012 0.000 0.858 187 Q CB -0.084 28.655 28.738 0.002 0.000 0.907 187 Q HN 0.606 nan 8.270 nan 0.000 0.433 188 Q N 0.056 119.859 119.800 0.004 0.000 2.373 188 Q HA 0.008 4.358 4.340 0.015 0.000 0.206 188 Q C -0.559 175.445 176.000 0.006 0.000 0.942 188 Q CA 0.431 56.241 55.803 0.011 0.000 0.953 188 Q CB 0.472 29.222 28.738 0.021 0.000 1.022 188 Q HN 0.383 nan 8.270 nan 0.000 0.502 189 D N -0.849 119.551 120.400 0.000 0.000 2.907 189 D HA -0.140 4.509 4.640 0.015 0.000 0.226 189 D C -0.821 175.480 176.300 0.001 0.000 1.141 189 D CA 0.457 54.459 54.000 0.002 0.000 0.779 189 D CB -1.618 39.186 40.800 0.006 0.000 1.095 189 D HN 0.078 nan 8.370 nan 0.000 0.430 190 V N 1.233 121.139 119.914 -0.014 0.000 2.530 190 V HA 0.082 4.211 4.120 0.015 0.000 0.282 190 V C 1.136 177.224 176.094 -0.010 0.000 1.048 190 V CA -0.609 61.672 62.300 -0.032 0.000 0.997 190 V CB 1.542 33.287 31.823 -0.129 0.000 0.987 190 V HN 0.177 nan 8.190 nan 0.000 0.477 191 N N 5.204 123.909 118.700 0.008 0.000 2.421 191 N HA 0.047 4.796 4.740 0.015 0.000 0.260 191 N C 1.042 176.577 175.510 0.041 0.000 1.173 191 N CA -0.290 52.768 53.050 0.013 0.000 0.960 191 N CB 0.639 39.132 38.487 0.010 0.000 1.273 191 N HN 0.525 nan 8.380 nan 0.000 0.497 192 I N 3.630 124.208 120.570 0.014 0.000 2.194 192 I HA -0.321 3.858 4.170 0.015 0.000 0.246 192 I C 2.054 178.259 176.117 0.145 0.000 1.093 192 I CA 1.045 62.390 61.300 0.076 0.000 1.355 192 I CB -0.708 37.250 38.000 -0.069 0.000 1.046 192 I HN 0.570 nan 8.210 nan 0.000 0.413 193 L N 0.190 121.445 121.223 0.053 0.000 2.046 193 L HA -0.226 4.124 4.340 0.015 0.000 0.208 193 L C 2.283 179.164 176.870 0.018 0.000 1.077 193 L CA 1.359 56.239 54.840 0.067 0.000 0.747 193 L CB -0.671 41.394 42.059 0.010 0.000 0.896 193 L HN 0.199 nan 8.230 nan 0.000 0.432 194 D N -0.241 120.162 120.400 0.004 0.000 2.117 194 D HA -0.221 4.428 4.640 0.015 0.000 0.197 194 D C 1.868 178.165 176.300 -0.005 0.000 0.987 194 D CA 1.138 55.122 54.000 -0.027 0.000 0.829 194 D CB -0.281 40.502 40.800 -0.027 0.000 0.961 194 D HN 0.190 nan 8.370 nan 0.000 0.460 195 F N 1.482 121.379 119.950 -0.089 0.000 2.095 195 F HA -0.146 4.390 4.527 0.015 0.000 0.298 195 F C 2.058 177.859 175.800 0.000 0.000 1.104 195 F CA 1.228 59.164 58.000 -0.107 0.000 1.232 195 F CB -0.413 38.566 39.000 -0.035 0.000 0.987 195 F HN -0.107 nan 8.300 nan 0.000 0.475 196 L N -0.117 121.125 121.223 0.030 0.000 2.191 196 L HA -0.226 4.123 4.340 0.015 0.000 0.212 196 L C 2.305 179.295 176.870 0.199 0.000 1.103 196 L CA 1.284 56.158 54.840 0.056 0.000 0.769 196 L CB -0.820 41.214 42.059 -0.041 0.000 0.908 196 L HN 0.274 nan 8.230 nan 0.000 0.438 197 Q N -0.215 119.614 119.800 0.047 0.000 2.436 197 Q HA -0.077 4.272 4.340 0.015 0.000 0.209 197 Q C 2.185 178.153 176.000 -0.053 0.000 0.965 197 Q CA 0.676 56.510 55.803 0.052 0.000 0.910 197 Q CB 0.054 28.778 28.738 -0.024 0.000 0.980 197 Q HN 0.567 nan 8.270 nan 0.000 0.491 198 L N -0.336 120.708 121.223 -0.299 0.000 2.376 198 L HA -0.010 4.340 4.340 0.015 0.000 0.219 198 L C 0.111 176.718 176.870 -0.437 0.000 1.133 198 L CA 0.232 54.745 54.840 -0.546 0.000 0.816 198 L CB 0.032 41.404 42.059 -1.145 0.000 0.933 198 L HN 0.105 nan 8.230 nan 0.000 0.449 199 F N -1.235 118.737 119.950 0.037 0.000 2.411 199 F HA 0.177 4.712 4.527 0.014 0.000 0.350 199 F C 0.947 176.836 175.800 0.149 0.000 1.114 199 F CA -0.492 57.588 58.000 0.133 0.000 1.135 199 F CB 0.282 39.348 39.000 0.110 0.000 1.120 199 F HN -0.070 nan 8.300 nan 0.000 0.495 200 H N 2.861 122.046 119.070 0.192 0.000 2.882 200 H HA 0.234 4.799 4.556 0.015 0.000 0.258 200 H C -0.637 174.718 175.328 0.045 0.000 1.579 200 H CA -0.044 56.051 56.048 0.077 0.000 1.340 200 H CB 0.189 29.949 29.762 -0.003 0.000 1.645 200 H HN 0.692 nan 8.280 nan 0.000 0.541 201 T N 1.993 116.508 114.554 -0.066 0.000 2.883 201 T HA 0.107 4.466 4.350 0.015 0.000 0.296 201 T C 0.494 175.017 174.700 -0.295 0.000 1.117 201 T CA -0.614 61.344 62.100 -0.236 0.000 1.006 201 T CB 2.076 70.727 68.868 -0.363 0.000 1.191 201 T HN 0.558 nan 8.240 nan 0.000 0.508 202 Q N 1.377 121.014 119.800 -0.271 0.000 2.396 202 Q HA 0.330 4.680 4.340 0.015 0.000 0.209 202 Q C -0.237 175.616 176.000 -0.245 0.000 0.906 202 Q CA 0.535 56.203 55.803 -0.225 0.000 0.927 202 Q CB 0.235 28.892 28.738 -0.135 0.000 1.069 202 Q HN 0.580 nan 8.270 nan 0.000 0.523 203 N N -1.033 117.488 118.700 -0.298 0.000 2.484 203 N HA 0.514 5.263 4.740 0.015 0.000 0.269 203 N C -1.606 173.706 175.510 -0.331 0.000 1.237 203 N CA -0.451 52.471 53.050 -0.214 0.000 0.838 203 N CB 1.640 40.079 38.487 -0.081 0.000 1.593 203 N HN -0.169 nan 8.380 nan 0.000 0.485 204 F N 0.159 120.098 119.950 -0.018 0.000 2.577 204 F HA 0.645 5.184 4.527 0.019 0.000 0.318 204 F C -0.436 175.378 175.800 0.022 0.000 1.065 204 F CA -0.910 57.088 58.000 -0.003 0.000 0.929 204 F CB 1.790 40.783 39.000 -0.012 0.000 1.237 204 F HN 0.020 nan 8.300 nan 0.000 0.468 205 V N 4.384 124.450 119.914 0.254 0.000 2.349 205 V HA 0.421 4.550 4.120 0.015 0.000 0.284 205 V C -0.403 175.713 176.094 0.036 0.000 1.014 205 V CA -0.518 61.816 62.300 0.057 0.000 0.826 205 V CB 1.202 32.914 31.823 -0.186 0.000 1.009 205 V HN 0.506 nan 8.190 nan 0.000 0.431 206 I N 4.831 125.396 120.570 -0.008 0.000 2.389 206 I HA 0.587 4.767 4.170 0.015 0.000 0.288 206 I C 0.182 176.139 176.117 -0.266 0.000 0.999 206 I CA -0.064 61.111 61.300 -0.209 0.000 1.129 206 I CB 2.095 39.870 38.000 -0.375 0.000 1.288 206 I HN 0.687 nan 8.210 nan 0.000 0.444 207 S N 5.565 121.018 115.700 -0.411 0.000 2.599 207 S HA 0.796 5.275 4.470 0.015 0.000 0.294 207 S C -1.009 173.202 174.600 -0.648 0.000 1.094 207 S CA -0.644 57.359 58.200 -0.327 0.000 0.931 207 S CB 1.902 65.035 63.200 -0.113 0.000 1.093 207 S HN 0.319 nan 8.310 nan 0.000 0.488 208 F N 1.146 121.092 119.950 -0.006 0.000 2.565 208 F HA 0.627 5.161 4.527 0.012 0.000 0.313 208 F C -2.430 173.384 175.800 0.023 0.000 1.091 208 F CA -2.135 55.842 58.000 -0.039 0.000 0.915 208 F CB 2.422 41.449 39.000 0.044 0.000 1.208 208 F HN 0.407 nan 8.300 nan 0.000 0.453 209 P HA 0.258 nan 4.420 nan 0.000 0.275 209 P C -0.639 176.805 177.300 0.240 0.000 1.228 209 P CA 0.010 63.210 63.100 0.167 0.000 0.786 209 P CB 1.463 33.246 31.700 0.139 0.000 0.927 210 I N 3.000 123.660 120.570 0.150 0.000 2.307 210 I HA 0.222 4.401 4.170 0.015 0.000 0.287 210 I C 0.954 177.126 176.117 0.093 0.000 1.054 210 I CA -0.630 60.746 61.300 0.127 0.000 1.218 210 I CB 0.576 38.621 38.000 0.076 0.000 1.398 210 I HN 0.146 nan 8.210 nan 0.000 0.475 211 K N 3.597 124.056 120.400 0.098 0.000 2.168 211 K HA 0.214 4.543 4.320 0.015 0.000 0.258 211 K C 0.450 177.070 176.600 0.033 0.000 1.010 211 K CA -0.367 55.958 56.287 0.064 0.000 0.929 211 K CB 0.939 33.476 32.500 0.062 0.000 0.998 211 K HN 0.488 nan 8.250 nan 0.000 0.479 212 S N 1.321 117.035 115.700 0.023 0.000 2.558 212 S HA -0.025 4.455 4.470 0.015 0.000 0.291 212 S C 1.149 175.751 174.600 0.004 0.000 1.306 212 S CA -0.358 57.849 58.200 0.011 0.000 1.056 212 S CB 0.154 63.358 63.200 0.008 0.000 0.836 212 S HN 0.511 nan 8.310 nan 0.000 0.504 213 L N 3.723 124.947 121.223 0.001 0.000 2.552 213 L HA 0.070 4.419 4.340 0.015 0.000 0.227 213 L C 1.465 178.331 176.870 -0.007 0.000 1.146 213 L CA 0.115 54.953 54.840 -0.005 0.000 0.858 213 L CB -0.640 41.416 42.059 -0.004 0.000 0.969 213 L HN 0.711 nan 8.230 nan 0.000 0.451 218 K N 0.918 121.306 120.400 -0.020 0.000 2.201 218 K HA 0.411 4.741 4.320 0.015 0.000 0.278 218 K C 0.453 177.040 176.600 -0.023 0.000 1.027 218 K CA 0.799 57.074 56.287 -0.020 0.000 0.909 218 K CB 1.091 33.582 32.500 -0.016 0.000 1.062 218 K HN 0.571 nan 8.250 nan 0.000 0.465 219 G N 3.755 112.540 108.800 -0.026 0.000 2.148 219 G HA2 -0.174 3.796 3.960 0.015 0.000 0.254 219 G HA3 -0.174 3.796 3.960 0.015 0.000 0.254 219 G C -0.153 174.726 174.900 -0.036 0.000 0.981 219 G CA 0.170 45.254 45.100 -0.028 0.000 0.670 219 G HN 0.488 nan 8.290 nan 0.000 0.528 220 M N 0.578 120.152 119.600 -0.044 0.000 2.066 220 M HA 0.364 4.854 4.480 0.015 0.000 0.264 220 M C 0.942 177.192 176.300 -0.083 0.000 0.886 220 M CA -0.884 54.381 55.300 -0.058 0.000 0.810 220 M CB 0.792 33.363 32.600 -0.048 0.000 1.451 220 M HN 0.338 nan 8.290 nan 0.000 0.373 221 E N 3.236 123.381 120.200 -0.092 0.000 2.012 221 E HA -0.188 4.171 4.350 0.015 0.000 0.211 221 E C -0.291 176.194 176.600 -0.191 0.000 1.029 221 E CA 2.330 58.661 56.400 -0.115 0.000 0.867 221 E CB 0.177 29.819 29.700 -0.096 0.000 0.790 221 E HN 0.667 nan 8.360 nan 0.000 0.482 222 E N 0.336 120.377 120.200 -0.265 0.000 2.230 222 E HA -0.244 4.115 4.350 0.015 0.000 0.206 222 E C -0.798 175.429 176.600 -0.622 0.000 1.309 222 E CA 0.327 56.409 56.400 -0.530 0.000 0.697 222 E CB -2.042 27.317 29.700 -0.568 0.000 1.146 222 E HN 0.224 nan 8.360 nan 0.000 0.363 223 N N 0.816 119.314 118.700 -0.336 0.000 2.918 223 N HA 0.097 4.847 4.740 0.015 0.000 0.247 223 N C 0.356 175.814 175.510 -0.087 0.000 1.117 223 N CA -0.046 52.887 53.050 -0.195 0.000 1.005 223 N CB 0.052 38.501 38.487 -0.062 0.000 1.297 223 N HN 0.290 nan 8.380 nan 0.000 0.513 224 Y N 0.882 121.160 120.300 -0.036 0.000 2.151 224 Y HA -0.307 4.250 4.550 0.011 0.000 0.284 224 Y C 2.489 178.269 175.900 -0.199 0.000 1.166 224 Y CA 1.241 59.241 58.100 -0.165 0.000 1.163 224 Y CB 0.083 38.212 38.460 -0.552 0.000 0.974 224 Y HN 0.518 nan 8.280 nan 0.000 0.511 225 Q N 0.414 120.240 119.800 0.043 0.000 2.030 225 Q HA -0.252 4.097 4.340 0.015 0.000 0.204 225 Q C 2.208 178.286 176.000 0.130 0.000 0.986 225 Q CA 1.900 57.787 55.803 0.141 0.000 0.843 225 Q CB -0.321 28.518 28.738 0.168 0.000 0.904 225 Q HN 0.486 nan 8.270 nan 0.000 0.420 226 L N -0.105 121.186 121.223 0.113 0.000 2.017 226 L HA -0.123 4.226 4.340 0.015 0.000 0.208 226 L C 1.980 178.939 176.870 0.149 0.000 1.073 226 L CA 2.077 56.976 54.840 0.099 0.000 0.745 226 L CB -0.952 41.157 42.059 0.085 0.000 0.894 226 L HN 0.542 nan 8.230 nan 0.000 0.432 227 W N -0.341 120.987 121.300 0.046 0.000 2.333 227 W HA -0.306 4.355 4.660 0.002 0.000 0.316 227 W C 2.415 179.051 176.519 0.195 0.000 1.215 227 W CA 2.166 59.606 57.345 0.158 0.000 1.278 227 W CB -0.966 28.624 29.460 0.216 0.000 1.154 227 W HN 0.300 nan 8.180 nan 0.000 0.486 228 F N 1.800 121.576 119.950 -0.291 0.000 2.051 228 F HA -0.162 4.372 4.527 0.012 0.000 0.296 228 F C 2.212 177.477 175.800 -0.893 0.000 1.122 228 F CA 2.588 60.072 58.000 -0.860 0.000 1.201 228 F CB -0.939 37.713 39.000 -0.579 0.000 0.978 228 F HN -0.035 nan 8.300 nan 0.000 0.472 229 E N -0.643 119.214 120.200 -0.571 0.000 2.463 229 E HA -0.130 4.230 4.350 0.015 0.000 0.201 229 E C 2.114 178.430 176.600 -0.473 0.000 1.045 229 E CA 0.937 57.010 56.400 -0.546 0.000 0.872 229 E CB -0.141 29.454 29.700 -0.176 0.000 0.797 229 E HN 0.350 nan 8.360 nan 0.000 0.538 230 S N 0.479 115.929 115.700 -0.418 0.000 2.398 230 S HA -0.031 4.448 4.470 0.015 0.000 0.220 230 S C 1.558 175.979 174.600 -0.299 0.000 1.046 230 S CA 0.366 58.411 58.200 -0.258 0.000 0.953 230 S CB -0.091 63.072 63.200 -0.062 0.000 0.856 230 S HN 0.448 nan 8.310 nan 0.000 0.506 231 F N 2.945 122.692 119.950 -0.338 0.000 2.661 231 F HA 0.157 4.702 4.527 0.031 0.000 0.298 231 F C 1.828 177.463 175.800 -0.275 0.000 1.137 231 F CA 1.023 58.863 58.000 -0.267 0.000 1.454 231 F CB -1.518 37.325 39.000 -0.263 0.000 1.103 231 F HN 0.126 nan 8.300 nan 0.000 0.577 232 T N -2.112 111.843 114.554 -0.998 0.000 3.100 232 T HA 0.051 4.410 4.350 0.015 0.000 0.253 232 T C 0.519 174.870 174.700 -0.581 0.000 1.118 232 T CA -0.340 61.333 62.100 -0.713 0.000 1.058 232 T CB -0.673 67.517 68.868 -1.128 0.000 0.953 232 T HN 0.166 nan 8.240 nan 0.000 0.515 233 K N 2.525 122.568 120.400 -0.595 0.000 2.441 233 K HA 0.283 4.613 4.320 0.015 0.000 0.273 233 K C 1.307 177.465 176.600 -0.736 0.000 1.090 233 K CA 0.145 56.112 56.287 -0.532 0.000 1.158 233 K CB -1.507 30.737 32.500 -0.425 0.000 0.847 233 K HN 0.386 nan 8.250 nan 0.000 0.483 234 G N 1.532 110.041 108.800 -0.486 0.000 2.184 234 G HA2 -0.299 3.671 3.960 0.015 0.000 0.264 234 G HA3 -0.299 3.671 3.960 0.015 0.000 0.264 234 G C 0.702 175.497 174.900 -0.174 0.000 0.975 234 G CA 0.424 45.273 45.100 -0.419 0.000 0.642 234 G HN 0.703 nan 8.290 nan 0.000 0.536 235 W N 0.360 121.656 121.300 -0.006 0.000 2.783 235 W HA 0.492 5.157 4.660 0.009 0.000 0.287 235 W C 1.777 178.377 176.519 0.135 0.000 1.085 235 W CA 0.221 57.608 57.345 0.069 0.000 1.646 235 W CB 0.157 29.648 29.460 0.052 0.000 1.135 235 W HN 0.352 nan 8.180 nan 0.000 0.548 236 I N -0.246 120.484 120.570 0.267 0.000 2.562 236 I HA 0.529 4.708 4.170 0.015 0.000 0.301 236 I C -0.602 175.534 176.117 0.032 0.000 1.003 236 I CA -1.162 60.228 61.300 0.151 0.000 1.127 236 I CB 1.459 39.519 38.000 0.099 0.000 1.304 236 I HN -0.304 nan 8.210 nan 0.000 0.446 237 K N 6.517 126.945 120.400 0.047 0.000 2.211 237 K HA 0.529 4.858 4.320 0.015 0.000 0.275 237 K C -0.595 176.023 176.600 0.030 0.000 1.024 237 K CA -0.468 55.830 56.287 0.019 0.000 0.887 237 K CB 1.934 34.460 32.500 0.043 0.000 1.084 237 K HN 0.671 nan 8.250 nan 0.000 0.463 238 I N 4.856 125.437 120.570 0.019 0.000 2.363 238 I HA 0.002 4.181 4.170 0.015 0.000 0.292 238 I C 1.419 177.594 176.117 0.097 0.000 1.075 238 I CA -0.113 61.247 61.300 0.100 0.000 1.333 238 I CB 0.386 38.465 38.000 0.133 0.000 1.415 238 I HN 0.402 nan 8.210 nan 0.000 0.502 239 L N 4.637 125.920 121.223 0.101 0.000 2.209 239 L HA 0.183 4.532 4.340 0.015 0.000 0.207 239 L C 0.294 177.205 176.870 0.069 0.000 1.094 239 L CA 0.781 55.659 54.840 0.063 0.000 0.790 239 L CB -0.156 41.924 42.059 0.034 0.000 0.932 239 L HN 0.673 nan 8.230 nan 0.000 0.447 240 D N -1.752 118.714 120.400 0.111 0.000 2.798 240 D HA 0.318 4.967 4.640 0.015 0.000 0.265 240 D C -1.315 175.082 176.300 0.162 0.000 1.223 240 D CA -0.215 53.856 54.000 0.119 0.000 0.743 240 D CB 1.510 42.362 40.800 0.086 0.000 1.276 240 D HN -0.014 nan 8.370 nan 0.000 0.421 241 S N 1.056 116.814 115.700 0.098 0.000 2.550 241 S HA 0.815 5.294 4.470 0.015 0.000 0.270 241 S C -1.392 173.111 174.600 -0.162 0.000 1.145 241 S CA -0.919 57.219 58.200 -0.104 0.000 0.852 241 S CB 2.217 65.180 63.200 -0.394 0.000 1.119 241 S HN 0.603 nan 8.310 nan 0.000 0.465 242 K N 1.072 121.262 120.400 -0.350 0.000 2.578 242 K HA 0.493 4.822 4.320 0.015 0.000 0.269 242 K C -1.953 174.417 176.600 -0.384 0.000 0.941 242 K CA -0.775 55.264 56.287 -0.413 0.000 0.847 242 K CB 2.119 34.200 32.500 -0.700 0.000 1.397 242 K HN 0.598 nan 8.250 nan 0.000 0.422 243 V N 5.038 124.796 119.914 -0.259 0.000 2.408 243 V HA 0.306 4.435 4.120 0.015 0.000 0.267 243 V C -0.040 175.941 176.094 -0.188 0.000 1.047 243 V CA -0.152 62.042 62.300 -0.176 0.000 0.937 243 V CB 0.568 32.328 31.823 -0.105 0.000 0.999 243 V HN 0.526 nan 8.190 nan 0.000 0.472 244 I N 5.719 126.190 120.570 -0.164 0.000 2.460 244 I HA 0.558 4.737 4.170 0.015 0.000 0.277 244 I C 1.086 177.166 176.117 -0.061 0.000 1.057 244 I CA 0.121 61.344 61.300 -0.127 0.000 1.179 244 I CB 0.740 38.667 38.000 -0.122 0.000 1.329 244 I HN 0.843 nan 8.210 nan 0.000 0.478 245 G N 6.201 114.972 108.800 -0.049 0.000 2.536 245 G HA2 -0.381 3.588 3.960 0.015 0.000 0.280 245 G HA3 -0.381 3.588 3.960 0.015 0.000 0.280 245 G C 0.353 175.239 174.900 -0.023 0.000 1.152 245 G CA 0.697 45.780 45.100 -0.029 0.000 0.970 245 G HN 0.835 nan 8.290 nan 0.000 0.549 246 N N 1.525 120.215 118.700 -0.017 0.000 2.322 246 N HA 0.349 5.098 4.740 0.015 0.000 0.216 246 N C 0.207 175.723 175.510 0.010 0.000 1.144 246 N CA 1.089 54.139 53.050 0.000 0.000 0.830 246 N CB 0.846 39.335 38.487 0.004 0.000 1.034 246 N HN 0.929 nan 8.380 nan 0.000 0.484 247 E N 0.398 120.594 120.200 -0.007 0.000 2.256 247 E HA 0.302 4.661 4.350 0.015 0.000 0.268 247 E C -1.679 174.919 176.600 -0.003 0.000 0.877 247 E CA -1.051 55.352 56.400 0.006 0.000 0.757 247 E CB 1.232 30.911 29.700 -0.034 0.000 1.183 247 E HN 0.141 nan 8.360 nan 0.000 0.418 248 L N 5.647 126.902 121.223 0.052 0.000 2.261 248 L HA 0.376 4.725 4.340 0.015 0.000 0.289 248 L C -1.534 175.327 176.870 -0.015 0.000 1.059 248 L CA -0.374 54.468 54.840 0.004 0.000 0.816 248 L CB 1.188 43.317 42.059 0.118 0.000 1.191 248 L HN 0.354 nan 8.230 nan 0.000 0.431 249 V N 6.354 126.177 119.914 -0.151 0.000 2.398 249 V HA 0.385 4.514 4.120 0.015 0.000 0.286 249 V C -0.633 175.387 176.094 -0.123 0.000 1.026 249 V CA -0.493 61.752 62.300 -0.092 0.000 0.868 249 V CB 0.976 32.745 31.823 -0.090 0.000 0.982 249 V HN 0.576 nan 8.190 nan 0.000 0.443 250 Y N 4.347 124.669 120.300 0.037 0.000 2.377 250 Y HA 0.645 5.206 4.550 0.019 0.000 0.339 250 Y C 0.167 176.111 175.900 0.074 0.000 1.011 250 Y CA -0.634 57.527 58.100 0.101 0.000 1.093 250 Y CB 1.844 40.386 38.460 0.137 0.000 1.201 250 Y HN 0.455 nan 8.280 nan 0.000 0.455 251 I N 3.478 124.194 120.570 0.244 0.000 2.389 251 I HA 0.402 4.582 4.170 0.015 0.000 0.288 251 I C -0.186 176.031 176.117 0.168 0.000 0.999 251 I CA -0.376 60.991 61.300 0.112 0.000 1.129 251 I CB 1.504 39.479 38.000 -0.042 0.000 1.288 251 I HN 0.682 nan 8.210 nan 0.000 0.444 252 T N 1.358 116.021 114.554 0.181 0.000 2.864 252 T HA 0.608 4.968 4.350 0.015 0.000 0.289 252 T C 0.201 174.974 174.700 0.122 0.000 1.082 252 T CA -0.628 61.577 62.100 0.175 0.000 1.009 252 T CB 1.768 70.778 68.868 0.237 0.000 1.234 252 T HN 0.527 nan 8.240 nan 0.000 0.526 253 S N 0.208 115.950 115.700 0.070 0.000 2.481 253 S HA 0.756 5.236 4.470 0.015 0.000 0.267 253 S C 0.874 175.428 174.600 -0.076 0.000 1.174 253 S CA -0.298 57.877 58.200 -0.041 0.000 1.027 253 S CB -0.289 62.872 63.200 -0.066 0.000 1.117 253 S HN 1.296 nan 8.310 nan 0.000 0.495 254 G N -1.648 106.874 108.800 -0.464 0.000 2.642 254 G HA2 0.617 4.586 3.960 0.015 0.000 0.291 254 G HA3 0.617 4.586 3.960 0.015 0.000 0.291 254 G C -0.578 173.849 174.900 -0.788 0.000 1.345 254 G CA -0.831 43.892 45.100 -0.629 0.000 1.043 254 G HN 1.055 nan 8.290 nan 0.000 0.528 255 F N 0.000 120.153 119.950 0.339 0.000 2.286 255 F HA 0.000 4.535 4.527 0.013 0.000 0.279 255 F CA 0.000 58.145 58.000 0.242 0.000 1.383 255 F CB 0.000 39.083 39.000 0.138 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574