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 2reo_1_A DATA FIRST_RESID 42 DATA SEQUENCE FQAKPDDLIL ATYPKSGTTW MHEILDMILN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX QLIKTHLPSH LIPPSIWKEN CKIVYVARNP DATA SEQUENCE KDCLVSYYHF HRMASFMPDP QNLEEFYEKF MSGKVVGGSW FDHVKGWWAA DATA SEQUENCE KDMHRILYLF YEDIKKDPKR EIEKILKFLE KDISEEILNK IIYHTSFDVM DATA SEQUENCE KQNPMTNYTT LPTSIMDHSI SPFMRKGMPG DWKNYFTVAQ NEEFDKDYQK DATA SEQUENCE KMAXSTLTFR TEI 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 42 F HA 0.000 nan 4.527 nan 0.000 0.279 42 F C 0.000 175.780 175.800 -0.034 0.000 0.967 42 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 42 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 43 Q N 3.756 123.249 119.800 -0.512 0.000 2.307 43 Q HA 0.796 5.143 4.340 0.011 0.000 0.259 43 Q C -0.200 175.342 176.000 -0.764 0.000 0.998 43 Q CA -0.057 55.472 55.803 -0.457 0.000 0.923 43 Q CB 1.035 29.614 28.738 -0.264 0.000 1.196 43 Q HN 1.329 nan 8.270 nan 0.000 0.416 44 A N 2.889 125.402 122.820 -0.512 0.000 2.293 44 A HA 0.677 5.004 4.320 0.011 0.000 0.302 44 A C -0.145 177.330 177.584 -0.181 0.000 1.119 44 A CA -0.539 51.285 52.037 -0.354 0.000 0.823 44 A CB 0.789 19.760 19.000 -0.047 0.000 1.097 44 A HN 0.735 nan 8.150 nan 0.000 0.491 45 K N 2.021 122.352 120.400 -0.115 0.000 2.182 45 K HA 0.368 4.695 4.320 0.011 0.000 0.262 45 K C -2.073 174.513 176.600 -0.024 0.000 0.957 45 K CA -1.779 54.468 56.287 -0.067 0.000 0.842 45 K CB 1.614 34.079 32.500 -0.059 0.000 1.099 45 K HN 0.301 nan 8.250 nan 0.000 0.438 46 P HA -0.187 nan 4.420 nan 0.000 0.218 46 P C -0.236 177.064 177.300 -0.000 0.000 1.146 46 P CA 1.379 64.478 63.100 -0.000 0.000 0.820 46 P CB 0.271 31.969 31.700 -0.003 0.000 0.778 47 D N -2.101 118.295 120.400 -0.006 0.000 2.354 47 D HA -0.012 4.635 4.640 0.011 0.000 0.209 47 D C 0.131 176.433 176.300 0.003 0.000 1.015 47 D CA 0.387 54.382 54.000 -0.008 0.000 0.867 47 D CB -0.533 40.261 40.800 -0.010 0.000 0.933 47 D HN 0.145 nan 8.370 nan 0.000 0.520 48 D N 0.782 121.191 120.400 0.016 0.000 2.455 48 D HA 0.078 4.725 4.640 0.011 0.000 0.241 48 D C -0.074 176.250 176.300 0.041 0.000 1.138 48 D CA -0.061 53.960 54.000 0.036 0.000 0.877 48 D CB 0.947 41.784 40.800 0.061 0.000 1.187 48 D HN 0.013 nan 8.370 nan 0.000 0.451 49 L N 3.617 124.867 121.223 0.045 0.000 2.296 49 L HA 0.422 4.768 4.340 0.011 0.000 0.286 49 L C -0.805 176.099 176.870 0.057 0.000 1.023 49 L CA -0.349 54.526 54.840 0.057 0.000 0.812 49 L CB 0.866 42.958 42.059 0.055 0.000 1.223 49 L HN 0.280 nan 8.230 nan 0.000 0.421 50 I N 5.832 126.440 120.570 0.062 0.000 2.378 50 I HA 0.276 4.453 4.170 0.011 0.000 0.291 50 I C -0.908 175.202 176.117 -0.011 0.000 0.992 50 I CA -0.874 60.436 61.300 0.017 0.000 1.154 50 I CB 1.798 39.804 38.000 0.009 0.000 1.315 50 I HN 0.446 nan 8.210 nan 0.000 0.448 51 L N 7.340 128.525 121.223 -0.063 0.000 2.257 51 L HA 0.703 5.050 4.340 0.011 0.000 0.290 51 L C -0.215 176.526 176.870 -0.214 0.000 1.044 51 L CA -0.095 54.673 54.840 -0.120 0.000 0.810 51 L CB 0.935 42.938 42.059 -0.092 0.000 1.193 51 L HN 0.673 nan 8.230 nan 0.000 0.425 52 A N 3.543 126.185 122.820 -0.297 0.000 2.319 52 A HA 0.837 5.163 4.320 0.011 0.000 0.310 52 A C -0.362 176.915 177.584 -0.513 0.000 1.152 52 A CA 0.025 51.837 52.037 -0.374 0.000 0.783 52 A CB 0.995 19.617 19.000 -0.630 0.000 1.184 52 A HN 0.789 nan 8.150 nan 0.000 0.474 53 T N -0.772 113.582 114.554 -0.332 0.000 2.883 53 T HA 0.585 4.942 4.350 0.011 0.000 0.301 53 T C -0.791 173.897 174.700 -0.019 0.000 1.158 53 T CA -0.556 61.323 62.100 -0.369 0.000 1.007 53 T CB 0.986 69.708 68.868 -0.243 0.000 1.186 53 T HN 0.677 nan 8.240 nan 0.000 0.499 54 Y N 2.401 122.464 120.300 -0.395 0.000 2.304 54 Y HA 0.479 5.036 4.550 0.012 0.000 0.327 54 Y C -2.471 173.247 175.900 -0.303 0.000 1.209 54 Y CA -1.822 55.936 58.100 -0.570 0.000 1.299 54 Y CB 0.785 38.883 38.460 -0.603 0.000 1.249 54 Y HN 0.478 nan 8.280 nan 0.000 0.519 55 P HA -0.062 nan 4.420 nan 0.000 0.266 55 P C -0.937 176.025 177.300 -0.564 0.000 1.193 55 P CA 0.680 63.239 63.100 -0.901 0.000 0.770 55 P CB 0.338 31.279 31.700 -1.265 0.000 0.836 56 K N -0.501 119.649 120.400 -0.416 0.000 3.230 56 K HA -0.118 4.209 4.320 0.011 0.000 0.285 56 K C 0.243 176.736 176.600 -0.178 0.000 1.196 56 K CA 0.765 56.868 56.287 -0.307 0.000 0.838 56 K CB -2.956 29.357 32.500 -0.311 0.000 1.262 56 K HN 0.435 nan 8.250 nan 0.000 0.492 57 S N -1.096 114.549 115.700 -0.092 0.000 2.603 57 S HA 0.384 4.861 4.470 0.011 0.000 0.232 57 S C 1.078 175.748 174.600 0.116 0.000 1.016 57 S CA 0.264 58.443 58.200 -0.035 0.000 0.976 57 S CB 1.383 64.587 63.200 0.007 0.000 0.921 57 S HN 0.759 nan 8.310 nan 0.000 0.516 58 G N 1.318 110.235 108.800 0.196 0.000 2.148 58 G HA2 -0.185 3.782 3.960 0.011 0.000 0.120 58 G HA3 -0.185 3.782 3.960 0.011 0.000 0.120 58 G C 0.584 175.634 174.900 0.251 0.000 1.034 58 G CA 0.184 45.529 45.100 0.408 0.000 0.710 58 G HN 0.341 nan 8.290 nan 0.000 0.495 59 T N 0.811 115.467 114.554 0.171 0.000 2.622 59 T HA -0.152 4.204 4.350 0.011 0.000 0.266 59 T C 2.541 177.376 174.700 0.226 0.000 1.047 59 T CA 2.397 64.576 62.100 0.131 0.000 1.159 59 T CB -0.632 68.314 68.868 0.130 0.000 0.863 59 T HN 0.374 nan 8.240 nan 0.000 0.422 60 T N 0.610 115.360 114.554 0.326 0.000 2.720 60 T HA -0.141 4.216 4.350 0.011 0.000 0.268 60 T C 1.490 176.414 174.700 0.373 0.000 1.037 60 T CA 1.281 63.600 62.100 0.364 0.000 1.144 60 T CB -0.420 68.725 68.868 0.462 0.000 0.864 60 T HN 0.450 nan 8.240 nan 0.000 0.444 61 W N 1.688 123.085 121.300 0.162 0.000 2.354 61 W HA 0.006 4.671 4.660 0.009 0.000 0.315 61 W C 2.166 178.721 176.519 0.060 0.000 1.206 61 W CA 0.804 58.210 57.345 0.101 0.000 1.290 61 W CB -0.922 28.613 29.460 0.125 0.000 1.152 61 W HN 0.176 nan 8.180 nan 0.000 0.489 62 M N -0.192 119.491 119.600 0.138 0.000 2.319 62 M HA -0.121 4.366 4.480 0.011 0.000 0.265 62 M C 2.076 178.406 176.300 0.050 0.000 1.068 62 M CA 2.158 57.421 55.300 -0.061 0.000 1.118 62 M CB -1.216 31.324 32.600 -0.100 0.000 1.395 62 M HN 0.134 nan 8.290 nan 0.000 0.435 63 H N -0.379 118.703 119.070 0.019 0.000 2.357 63 H HA -0.086 4.477 4.556 0.011 0.000 0.301 63 H C 1.879 177.216 175.328 0.016 0.000 1.082 63 H CA 2.290 58.343 56.048 0.010 0.000 1.342 63 H CB -0.122 29.653 29.762 0.022 0.000 1.389 63 H HN 0.463 nan 8.280 nan 0.000 0.511 64 E N 0.199 120.383 120.200 -0.027 0.000 2.077 64 E HA -0.082 4.275 4.350 0.011 0.000 0.193 64 E C 2.348 178.916 176.600 -0.053 0.000 0.989 64 E CA 1.351 57.695 56.400 -0.094 0.000 0.800 64 E CB -0.346 29.334 29.700 -0.033 0.000 0.746 64 E HN 0.620 nan 8.360 nan 0.000 0.452 65 I N 0.055 120.607 120.570 -0.029 0.000 2.142 65 I HA -0.293 3.883 4.170 0.011 0.000 0.240 65 I C 2.269 178.368 176.117 -0.029 0.000 1.078 65 I CA 1.053 62.330 61.300 -0.040 0.000 1.343 65 I CB -0.321 37.606 38.000 -0.121 0.000 1.046 65 I HN 0.146 nan 8.210 nan 0.000 0.405 66 L N 0.067 121.272 121.223 -0.030 0.000 2.083 66 L HA -0.254 4.093 4.340 0.011 0.000 0.209 66 L C 2.396 179.251 176.870 -0.024 0.000 1.083 66 L CA 1.283 56.120 54.840 -0.005 0.000 0.752 66 L CB -0.836 41.242 42.059 0.033 0.000 0.899 66 L HN 0.418 nan 8.230 nan 0.000 0.433 67 D N 0.535 120.878 120.400 -0.093 0.000 2.103 67 D HA -0.240 4.407 4.640 0.011 0.000 0.190 67 D C 2.251 178.526 176.300 -0.041 0.000 0.997 67 D CA 1.787 55.715 54.000 -0.120 0.000 0.833 67 D CB 0.060 40.712 40.800 -0.247 0.000 0.961 67 D HN 0.271 nan 8.370 nan 0.000 0.447 68 M N 0.106 119.699 119.600 -0.012 0.000 2.117 68 M HA -0.128 4.359 4.480 0.011 0.000 0.262 68 M C 2.634 178.946 176.300 0.021 0.000 1.065 68 M CA 0.930 56.246 55.300 0.027 0.000 1.114 68 M CB -0.390 32.255 32.600 0.076 0.000 1.361 68 M HN 0.075 nan 8.290 nan 0.000 0.408 69 I N 0.746 121.327 120.570 0.018 0.000 2.127 69 I HA -0.316 3.861 4.170 0.011 0.000 0.241 69 I C 2.297 178.424 176.117 0.015 0.000 1.075 69 I CA 1.427 62.740 61.300 0.020 0.000 1.334 69 I CB -0.458 37.556 38.000 0.023 0.000 1.040 69 I HN 0.253 nan 8.210 nan 0.000 0.405 70 L N 0.334 121.564 121.223 0.011 0.000 2.349 70 L HA -0.161 4.186 4.340 0.011 0.000 0.220 70 L C 0.510 177.383 176.870 0.005 0.000 1.130 70 L CA 0.784 55.629 54.840 0.008 0.000 0.791 70 L CB -0.617 41.447 42.059 0.009 0.000 0.918 70 L HN 0.409 nan 8.230 nan 0.000 0.444 113 L N 3.581 124.842 121.223 0.063 0.000 2.294 113 L HA 0.831 5.178 4.340 0.011 0.000 0.283 113 L C -0.939 175.961 176.870 0.051 0.000 1.015 113 L CA -1.222 53.664 54.840 0.076 0.000 0.831 113 L CB 0.976 43.112 42.059 0.129 0.000 1.217 113 L HN 0.737 nan 8.230 nan 0.000 0.420 114 I N 5.650 126.231 120.570 0.019 0.000 2.377 114 I HA 0.410 4.587 4.170 0.011 0.000 0.293 114 I C -0.145 175.915 176.117 -0.094 0.000 0.987 114 I CA -0.708 60.573 61.300 -0.032 0.000 1.185 114 I CB 1.458 39.452 38.000 -0.010 0.000 1.341 114 I HN 0.596 nan 8.210 nan 0.000 0.455 115 K N 3.625 123.926 120.400 -0.165 0.000 2.208 115 K HA 0.816 5.143 4.320 0.011 0.000 0.247 115 K C -0.793 175.653 176.600 -0.256 0.000 0.953 115 K CA -0.631 55.517 56.287 -0.232 0.000 0.837 115 K CB 2.498 34.809 32.500 -0.314 0.000 1.131 115 K HN 0.481 nan 8.250 nan 0.000 0.431 116 T N -0.024 114.349 114.554 -0.303 0.000 2.932 116 T HA 0.250 4.607 4.350 0.011 0.000 0.318 116 T C -0.798 173.732 174.700 -0.284 0.000 1.265 116 T CA -0.650 61.304 62.100 -0.243 0.000 1.036 116 T CB 1.074 69.873 68.868 -0.115 0.000 1.209 116 T HN 0.738 nan 8.240 nan 0.000 0.484 117 H N 2.802 121.904 119.070 0.054 0.000 2.672 117 H HA 0.370 4.932 4.556 0.011 0.000 0.277 117 H C 0.560 176.107 175.328 0.365 0.000 1.074 117 H CA -0.095 56.037 56.048 0.140 0.000 1.173 117 H CB 0.377 30.146 29.762 0.012 0.000 1.558 117 H HN 0.355 nan 8.280 nan 0.000 0.539 118 L N 3.973 125.399 121.223 0.339 0.000 2.514 118 L HA 0.039 4.386 4.340 0.011 0.000 0.280 118 L C -1.774 175.310 176.870 0.357 0.000 1.223 118 L CA -1.344 53.660 54.840 0.273 0.000 0.864 118 L CB 0.262 42.388 42.059 0.111 0.000 1.118 118 L HN -0.030 nan 8.230 nan 0.000 0.494 119 P HA 0.066 nan 4.420 nan 0.000 0.275 119 P C 0.432 177.521 177.300 -0.351 0.000 1.228 119 P CA -0.485 62.518 63.100 -0.162 0.000 0.786 119 P CB 1.144 32.804 31.700 -0.067 0.000 0.927 120 S N 2.045 117.240 115.700 -0.841 0.000 2.381 120 S HA -0.289 4.188 4.470 0.011 0.000 0.230 120 S C 1.737 176.156 174.600 -0.303 0.000 1.052 120 S CA 1.770 59.364 58.200 -1.009 0.000 1.068 120 S CB -1.880 60.623 63.200 -1.162 0.000 0.918 120 S HN 0.715 nan 8.310 nan 0.000 0.448 121 H N 1.222 120.158 119.070 -0.223 0.000 2.560 121 H HA 0.190 4.753 4.556 0.011 0.000 0.283 121 H C 1.466 176.790 175.328 -0.007 0.000 1.028 121 H CA 0.990 56.991 56.048 -0.079 0.000 1.221 121 H CB -0.409 29.307 29.762 -0.076 0.000 1.363 121 H HN 0.465 nan 8.280 nan 0.000 0.594 122 L N 0.716 121.700 121.223 -0.397 0.000 2.858 122 L HA 0.213 4.560 4.340 0.011 0.000 0.251 122 L C 0.393 177.182 176.870 -0.134 0.000 1.149 122 L CA -0.358 54.334 54.840 -0.246 0.000 0.955 122 L CB 0.597 42.470 42.059 -0.310 0.000 1.289 122 L HN 0.038 nan 8.230 nan 0.000 0.542 123 I N 3.099 123.591 120.570 -0.130 0.000 2.775 123 I HA 0.018 4.195 4.170 0.011 0.000 0.290 123 I C -1.611 174.372 176.117 -0.224 0.000 1.203 123 I CA -1.215 59.948 61.300 -0.229 0.000 1.433 123 I CB 0.308 38.021 38.000 -0.479 0.000 1.354 123 I HN -0.080 nan 8.210 nan 0.000 0.579 124 P HA 0.148 nan 4.420 nan 0.000 0.271 124 P C -2.304 174.916 177.300 -0.134 0.000 1.216 124 P CA -1.294 61.750 63.100 -0.093 0.000 0.776 124 P CB 0.036 31.746 31.700 0.017 0.000 0.881 125 P HA -0.131 nan 4.420 nan 0.000 0.220 125 P C 1.873 179.208 177.300 0.057 0.000 1.148 125 P CA 1.205 64.364 63.100 0.099 0.000 0.803 125 P CB -0.107 31.677 31.700 0.140 0.000 0.782 126 S N -0.643 115.077 115.700 0.034 0.000 2.387 126 S HA -0.195 4.281 4.470 0.011 0.000 0.230 126 S C 1.827 176.428 174.600 0.002 0.000 1.035 126 S CA 1.166 59.382 58.200 0.026 0.000 1.014 126 S CB -0.998 62.215 63.200 0.021 0.000 0.836 126 S HN 0.017 nan 8.310 nan 0.000 0.466 127 I N -0.383 120.136 120.570 -0.085 0.000 2.394 127 I HA -0.152 4.025 4.170 0.011 0.000 0.251 127 I C 1.971 178.007 176.117 -0.135 0.000 1.136 127 I CA 1.175 62.379 61.300 -0.159 0.000 1.425 127 I CB -0.208 37.594 38.000 -0.330 0.000 1.079 127 I HN 0.470 nan 8.210 nan 0.000 0.425 128 W N 0.724 122.028 121.300 0.008 0.000 2.444 128 W HA -0.142 4.525 4.660 0.011 0.000 0.308 128 W C 2.944 179.501 176.519 0.064 0.000 1.183 128 W CA 0.901 58.241 57.345 -0.009 0.000 1.340 128 W CB -0.745 28.669 29.460 -0.076 0.000 1.138 128 W HN -0.143 nan 8.180 nan 0.000 0.510 129 K N 1.261 121.824 120.400 0.272 0.000 2.113 129 K HA -0.216 4.110 4.320 0.011 0.000 0.208 129 K C 1.598 178.271 176.600 0.122 0.000 1.047 129 K CA 2.406 58.795 56.287 0.170 0.000 0.928 129 K CB -1.830 30.739 32.500 0.116 0.000 0.716 129 K HN 0.435 nan 8.250 nan 0.000 0.446 130 E N 0.463 120.721 120.200 0.095 0.000 2.427 130 E HA -0.013 4.344 4.350 0.011 0.000 0.196 130 E C 1.172 177.824 176.600 0.087 0.000 1.028 130 E CA 0.709 57.148 56.400 0.064 0.000 0.864 130 E CB -0.605 29.111 29.700 0.027 0.000 0.813 130 E HN 0.697 nan 8.360 nan 0.000 0.514 131 N N -1.398 117.389 118.700 0.145 0.000 2.747 131 N HA -0.164 4.583 4.740 0.011 0.000 0.249 131 N C -0.529 175.064 175.510 0.139 0.000 1.107 131 N CA 0.684 53.838 53.050 0.174 0.000 0.707 131 N CB -2.772 35.796 38.487 0.135 0.000 1.054 131 N HN 0.547 nan 8.380 nan 0.000 0.555 132 C N 1.130 120.500 119.300 0.117 0.000 2.502 132 C HA 0.009 4.476 4.460 0.011 0.000 0.404 132 C C 1.283 176.363 174.990 0.149 0.000 1.409 132 C CA -0.259 58.816 59.018 0.095 0.000 1.648 132 C CB -0.328 27.454 27.740 0.070 0.000 2.571 132 C HN 0.249 nan 8.230 nan 0.000 0.601 133 K N 2.642 123.105 120.400 0.105 0.000 2.350 133 K HA 0.504 4.831 4.320 0.011 0.000 0.279 133 K C -0.498 176.269 176.600 0.278 0.000 1.027 133 K CA 0.410 56.803 56.287 0.177 0.000 0.969 133 K CB 0.485 32.913 32.500 -0.119 0.000 0.954 133 K HN 0.543 nan 8.250 nan 0.000 0.474 134 I N 2.362 123.194 120.570 0.437 0.000 2.499 134 I HA 0.182 4.358 4.170 0.011 0.000 0.288 134 I C -0.759 175.492 176.117 0.225 0.000 1.048 134 I CA -1.134 60.334 61.300 0.280 0.000 1.062 134 I CB 2.127 40.302 38.000 0.292 0.000 1.238 134 I HN 0.185 nan 8.210 nan 0.000 0.426 135 V N 6.297 126.270 119.914 0.098 0.000 2.370 135 V HA 0.290 4.416 4.120 0.011 0.000 0.279 135 V C -0.882 175.133 176.094 -0.132 0.000 1.029 135 V CA -0.607 61.670 62.300 -0.037 0.000 0.870 135 V CB 1.329 33.136 31.823 -0.027 0.000 0.984 135 V HN 0.489 nan 8.190 nan 0.000 0.451 136 Y N 4.722 124.824 120.300 -0.330 0.000 2.377 136 Y HA 0.699 5.255 4.550 0.010 0.000 0.339 136 Y C -0.430 175.156 175.900 -0.522 0.000 1.011 136 Y CA -0.685 57.096 58.100 -0.532 0.000 1.093 136 Y CB 1.915 39.956 38.460 -0.699 0.000 1.201 136 Y HN 0.395 nan 8.280 nan 0.000 0.455 137 V N 5.812 125.129 119.914 -0.995 0.000 2.444 137 V HA 0.792 4.918 4.120 0.011 0.000 0.294 137 V C -0.254 175.361 176.094 -0.798 0.000 1.022 137 V CA -0.716 61.170 62.300 -0.690 0.000 0.850 137 V CB 0.888 32.508 31.823 -0.339 0.000 0.992 137 V HN 0.944 nan 8.190 nan 0.000 0.426 138 A N 5.082 127.605 122.820 -0.494 0.000 2.320 138 A HA 0.945 5.272 4.320 0.011 0.000 0.334 138 A C -0.272 177.477 177.584 0.275 0.000 1.147 138 A CA -0.775 51.235 52.037 -0.046 0.000 0.820 138 A CB 1.395 20.522 19.000 0.211 0.000 1.218 138 A HN 0.839 nan 8.150 nan 0.000 0.482 139 R N 0.593 121.338 120.500 0.408 0.000 2.686 139 R HA 0.346 4.693 4.340 0.011 0.000 0.283 139 R C -0.559 175.839 176.300 0.164 0.000 0.978 139 R CA -0.620 55.680 56.100 0.333 0.000 0.897 139 R CB 1.110 31.446 30.300 0.061 0.000 1.192 139 R HN 0.988 nan 8.270 nan 0.000 0.457 140 N N 4.539 123.253 118.700 0.024 0.000 2.407 140 N HA 0.004 4.751 4.740 0.011 0.000 0.250 140 N C -1.894 173.250 175.510 -0.610 0.000 1.236 140 N CA -0.796 51.992 53.050 -0.437 0.000 0.879 140 N CB 0.720 39.082 38.487 -0.209 0.000 1.088 140 N HN 0.326 nan 8.380 nan 0.000 0.450 141 P HA -0.117 nan 4.420 nan 0.000 0.229 141 P C 0.283 177.062 177.300 -0.868 0.000 1.160 141 P CA 1.256 63.572 63.100 -1.306 0.000 0.777 141 P CB 0.241 30.868 31.700 -1.789 0.000 0.814 142 K N -0.032 119.773 120.400 -0.992 0.000 2.031 142 K HA -0.086 4.241 4.320 0.011 0.000 0.205 142 K C 1.901 178.042 176.600 -0.765 0.000 1.049 142 K CA 1.301 56.856 56.287 -1.220 0.000 0.939 142 K CB -0.392 30.751 32.500 -2.263 0.000 0.717 142 K HN 0.059 nan 8.250 nan 0.000 0.438 143 D N 0.719 120.797 120.400 -0.537 0.000 2.144 143 D HA -0.151 4.495 4.640 0.011 0.000 0.200 143 D C 2.051 178.197 176.300 -0.255 0.000 0.978 143 D CA 0.818 54.678 54.000 -0.233 0.000 0.833 143 D CB -0.378 40.356 40.800 -0.111 0.000 0.961 143 D HN 0.199 nan 8.370 nan 0.000 0.470 144 C N 0.991 120.100 119.300 -0.318 0.000 2.413 144 C HA -0.111 4.356 4.460 0.011 0.000 0.276 144 C C 2.791 177.677 174.990 -0.172 0.000 1.236 144 C CA 0.487 59.384 59.018 -0.203 0.000 1.735 144 C CB -1.330 26.323 27.740 -0.146 0.000 2.031 144 C HN 0.347 nan 8.230 nan 0.000 0.474 145 L N 0.362 121.272 121.223 -0.521 0.000 2.012 145 L HA -0.097 4.250 4.340 0.011 0.000 0.210 145 L C 2.531 179.362 176.870 -0.066 0.000 1.073 145 L CA 2.110 56.537 54.840 -0.688 0.000 0.748 145 L CB -0.381 41.093 42.059 -0.975 0.000 0.891 145 L HN 0.312 nan 8.230 nan 0.000 0.431 146 V N -0.990 118.870 119.914 -0.089 0.000 2.307 146 V HA -0.265 3.862 4.120 0.011 0.000 0.245 146 V C 2.719 178.827 176.094 0.025 0.000 1.045 146 V CA 1.815 64.097 62.300 -0.031 0.000 1.024 146 V CB -0.271 31.520 31.823 -0.052 0.000 0.651 146 V HN 0.599 nan 8.190 nan 0.000 0.449 147 S N -1.067 114.643 115.700 0.016 0.000 2.374 147 S HA -0.276 4.201 4.470 0.011 0.000 0.227 147 S C 2.063 176.758 174.600 0.158 0.000 1.037 147 S CA 1.970 60.190 58.200 0.034 0.000 1.024 147 S CB -0.446 62.707 63.200 -0.078 0.000 0.861 147 S HN 0.619 nan 8.310 nan 0.000 0.456 148 Y N 0.691 121.041 120.300 0.083 0.000 2.293 148 Y HA -0.031 4.526 4.550 0.011 0.000 0.291 148 Y C 2.049 178.030 175.900 0.135 0.000 1.137 148 Y CA 0.777 59.041 58.100 0.273 0.000 1.202 148 Y CB -1.175 37.608 38.460 0.537 0.000 0.990 148 Y HN 0.537 nan 8.280 nan 0.000 0.537 149 Y N 0.105 120.211 120.300 -0.324 0.000 2.089 149 Y HA -0.260 4.297 4.550 0.011 0.000 0.282 149 Y C 2.696 178.260 175.900 -0.559 0.000 1.139 149 Y CA 2.389 59.862 58.100 -1.045 0.000 1.123 149 Y CB -1.012 36.912 38.460 -0.892 0.000 0.980 149 Y HN 0.103 nan 8.280 nan 0.000 0.493 150 H N -1.009 117.783 119.070 -0.464 0.000 2.352 150 H HA -0.197 4.366 4.556 0.011 0.000 0.299 150 H C 2.207 177.355 175.328 -0.299 0.000 1.097 150 H CA 1.844 57.600 56.048 -0.486 0.000 1.311 150 H CB -0.981 28.620 29.762 -0.269 0.000 1.377 150 H HN 0.493 nan 8.280 nan 0.000 0.504 151 F N 1.623 121.484 119.950 -0.149 0.000 2.095 151 F HA -0.235 4.299 4.527 0.012 0.000 0.298 151 F C 2.423 178.076 175.800 -0.245 0.000 1.104 151 F CA 1.647 59.554 58.000 -0.154 0.000 1.232 151 F CB -0.504 38.464 39.000 -0.054 0.000 0.987 151 F HN 0.106 nan 8.300 nan 0.000 0.475 152 H N -0.491 118.316 119.070 -0.438 0.000 2.319 152 H HA -0.151 4.411 4.556 0.011 0.000 0.297 152 H C 2.535 177.522 175.328 -0.568 0.000 1.097 152 H CA 2.335 58.035 56.048 -0.581 0.000 1.285 152 H CB -0.596 28.833 29.762 -0.555 0.000 1.368 152 H HN -0.038 nan 8.280 nan 0.000 0.495 153 R N 0.070 120.300 120.500 -0.450 0.000 2.117 153 R HA -0.170 4.177 4.340 0.011 0.000 0.243 153 R C 2.333 178.434 176.300 -0.330 0.000 1.143 153 R CA 1.737 57.599 56.100 -0.397 0.000 0.968 153 R CB -0.813 29.223 30.300 -0.439 0.000 0.863 153 R HN 0.709 nan 8.270 nan 0.000 0.444 154 M N -1.480 117.895 119.600 -0.374 0.000 2.492 154 M HA 0.465 4.952 4.480 0.011 0.000 0.255 154 M C 0.818 176.855 176.300 -0.438 0.000 1.139 154 M CA 0.644 55.742 55.300 -0.336 0.000 1.096 154 M CB 0.575 33.017 32.600 -0.264 0.000 1.360 154 M HN 0.016 nan 8.290 nan 0.000 0.480 155 A N 0.611 123.018 122.820 -0.689 0.000 2.260 155 A HA 0.664 4.991 4.320 0.011 0.000 0.308 155 A C 0.936 178.146 177.584 -0.623 0.000 1.254 155 A CA -0.580 50.964 52.037 -0.821 0.000 0.874 155 A CB 0.328 18.378 19.000 -1.583 0.000 1.153 155 A HN 0.421 nan 8.150 nan 0.000 0.527 156 S N 1.696 117.194 115.700 -0.338 0.000 2.368 156 S HA -0.170 4.307 4.470 0.011 0.000 0.225 156 S C 1.408 175.914 174.600 -0.157 0.000 1.030 156 S CA 2.100 60.195 58.200 -0.175 0.000 0.999 156 S CB -0.568 62.614 63.200 -0.030 0.000 0.844 156 S HN 0.991 nan 8.310 nan 0.000 0.459 157 F N 0.539 120.404 119.950 -0.142 0.000 2.604 157 F HA 0.330 4.864 4.527 0.011 0.000 0.298 157 F C 0.596 176.323 175.800 -0.122 0.000 1.131 157 F CA -0.213 57.726 58.000 -0.101 0.000 1.457 157 F CB -0.596 38.365 39.000 -0.066 0.000 1.095 157 F HN 0.004 nan 8.300 nan 0.000 0.574 158 M N 2.194 121.360 119.600 -0.724 0.000 2.277 158 M HA 0.364 4.851 4.480 0.011 0.000 0.350 158 M C -2.207 173.910 176.300 -0.304 0.000 1.180 158 M CA -2.328 52.615 55.300 -0.594 0.000 1.103 158 M CB 0.169 32.150 32.600 -1.031 0.000 1.577 158 M HN -0.192 nan 8.290 nan 0.000 0.459 159 P HA -0.060 nan 4.420 nan 0.000 0.267 159 P C -0.387 176.932 177.300 0.032 0.000 1.195 159 P CA 0.063 63.172 63.100 0.014 0.000 0.773 159 P CB 0.346 32.116 31.700 0.116 0.000 0.837 160 D N 2.317 122.725 120.400 0.014 0.000 2.417 160 D HA 0.021 4.668 4.640 0.011 0.000 0.250 160 D C -1.198 175.131 176.300 0.048 0.000 1.166 160 D CA -1.411 52.587 54.000 -0.002 0.000 0.881 160 D CB 0.548 41.345 40.800 -0.005 0.000 1.164 160 D HN 0.226 nan 8.370 nan 0.000 0.467 161 P HA -0.060 nan 4.420 nan 0.000 0.240 161 P C 0.561 177.947 177.300 0.143 0.000 1.190 161 P CA 0.483 63.618 63.100 0.058 0.000 0.781 161 P CB 0.665 32.244 31.700 -0.201 0.000 0.931 162 Q N -0.884 118.969 119.800 0.089 0.000 2.027 162 Q HA -0.244 4.103 4.340 0.011 0.000 0.183 162 Q C -0.050 176.023 176.000 0.122 0.000 2.910 162 Q CA 1.816 57.670 55.803 0.086 0.000 0.257 162 Q CB -2.015 26.767 28.738 0.073 0.000 0.393 162 Q HN 0.425 nan 8.270 nan 0.000 0.385 163 N N -0.015 118.755 118.700 0.117 0.000 2.262 163 N HA 0.391 5.137 4.740 0.011 0.000 0.295 163 N C 0.401 175.842 175.510 -0.115 0.000 1.161 163 N CA -0.426 52.647 53.050 0.038 0.000 0.767 163 N CB 1.470 39.962 38.487 0.007 0.000 1.499 163 N HN 0.111 nan 8.380 nan 0.000 0.476 164 L N 1.544 122.489 121.223 -0.463 0.000 2.127 164 L HA -0.109 4.238 4.340 0.011 0.000 0.211 164 L C 1.392 178.152 176.870 -0.183 0.000 1.089 164 L CA 2.043 56.487 54.840 -0.659 0.000 0.757 164 L CB -0.425 41.235 42.059 -0.666 0.000 0.899 164 L HN 0.616 nan 8.230 nan 0.000 0.434 165 E N -0.436 119.696 120.200 -0.113 0.000 2.046 165 E HA -0.163 4.193 4.350 0.011 0.000 0.190 165 E C 2.105 178.738 176.600 0.056 0.000 0.982 165 E CA 1.495 57.866 56.400 -0.050 0.000 0.800 165 E CB -0.261 29.401 29.700 -0.063 0.000 0.756 165 E HN 0.546 nan 8.360 nan 0.000 0.449 166 E N -0.078 120.155 120.200 0.054 0.000 2.077 166 E HA -0.176 4.181 4.350 0.011 0.000 0.193 166 E C 1.876 178.546 176.600 0.116 0.000 0.989 166 E CA 0.750 57.199 56.400 0.081 0.000 0.800 166 E CB -0.191 29.555 29.700 0.075 0.000 0.746 166 E HN 0.185 nan 8.360 nan 0.000 0.452 167 F N 0.929 120.862 119.950 -0.028 0.000 2.134 167 F HA -0.243 4.291 4.527 0.010 0.000 0.299 167 F C 2.277 178.101 175.800 0.040 0.000 1.097 167 F CA 1.385 59.367 58.000 -0.030 0.000 1.264 167 F CB -0.479 38.470 39.000 -0.085 0.000 1.001 167 F HN 0.031 nan 8.300 nan 0.000 0.479 168 Y N 1.216 121.489 120.300 -0.045 0.000 2.114 168 Y HA -0.288 4.268 4.550 0.010 0.000 0.282 168 Y C 2.637 178.507 175.900 -0.050 0.000 1.165 168 Y CA 2.419 60.475 58.100 -0.073 0.000 1.148 168 Y CB -1.241 37.151 38.460 -0.113 0.000 0.972 168 Y HN 0.094 nan 8.280 nan 0.000 0.504 169 E N 0.624 120.823 120.200 -0.001 0.000 2.085 169 E HA -0.252 4.105 4.350 0.011 0.000 0.194 169 E C 2.386 178.878 176.600 -0.181 0.000 0.994 169 E CA 2.432 58.772 56.400 -0.100 0.000 0.801 169 E CB -0.717 29.007 29.700 0.040 0.000 0.743 169 E HN 0.707 nan 8.360 nan 0.000 0.453 170 K N -0.499 119.800 120.400 -0.168 0.000 2.167 170 K HA 0.088 4.415 4.320 0.011 0.000 0.203 170 K C 1.987 178.454 176.600 -0.222 0.000 1.052 170 K CA 1.214 57.396 56.287 -0.175 0.000 0.956 170 K CB -1.051 31.356 32.500 -0.156 0.000 0.735 170 K HN 0.512 nan 8.250 nan 0.000 0.451 171 F N 0.952 120.604 119.950 -0.498 0.000 2.113 171 F HA -0.125 4.408 4.527 0.011 0.000 0.297 171 F C 2.260 177.957 175.800 -0.172 0.000 1.103 171 F CA 1.654 59.428 58.000 -0.376 0.000 1.248 171 F CB 0.075 38.793 39.000 -0.471 0.000 0.999 171 F HN 0.025 nan 8.300 nan 0.000 0.475 172 M N 0.141 119.685 119.600 -0.092 0.000 2.229 172 M HA -0.102 4.385 4.480 0.011 0.000 0.264 172 M C 2.570 178.778 176.300 -0.153 0.000 1.063 172 M CA 1.592 56.821 55.300 -0.118 0.000 1.114 172 M CB -2.038 30.284 32.600 -0.463 0.000 1.387 172 M HN 0.386 nan 8.290 nan 0.000 0.420 173 S N -0.107 115.494 115.700 -0.165 0.000 2.481 173 S HA 0.258 4.735 4.470 0.011 0.000 0.231 173 S C 1.690 176.242 174.600 -0.080 0.000 0.996 173 S CA 1.142 59.268 58.200 -0.123 0.000 0.942 173 S CB -0.542 62.598 63.200 -0.101 0.000 0.768 173 S HN 0.638 nan 8.310 nan 0.000 0.520 174 G N -0.851 107.899 108.800 -0.083 0.000 2.176 174 G HA2 0.048 4.015 3.960 0.011 0.000 0.252 174 G HA3 0.048 4.015 3.960 0.011 0.000 0.252 174 G C 0.366 175.267 174.900 0.003 0.000 1.024 174 G CA 0.948 46.028 45.100 -0.033 0.000 0.755 174 G HN 1.445 nan 8.290 nan 0.000 0.507 175 K N -0.698 119.685 120.400 -0.028 0.000 3.141 175 K HA 0.742 5.068 4.320 0.011 0.000 0.248 175 K C 0.558 177.167 176.600 0.015 0.000 1.282 175 K CA 0.467 56.755 56.287 0.002 0.000 1.251 175 K CB 0.062 32.554 32.500 -0.014 0.000 1.533 175 K HN 1.943 nan 8.250 nan 0.000 0.409 176 V N -3.328 116.623 119.914 0.062 0.000 3.040 176 V HA 0.650 4.777 4.120 0.011 0.000 0.312 176 V C 0.371 176.595 176.094 0.216 0.000 1.115 176 V CA -1.350 61.030 62.300 0.134 0.000 0.998 176 V CB 1.612 33.529 31.823 0.156 0.000 1.042 176 V HN 0.042 nan 8.190 nan 0.000 0.433 177 V N 3.283 123.343 119.914 0.243 0.000 2.681 177 V HA 0.354 4.481 4.120 0.011 0.000 0.306 177 V C 1.783 178.041 176.094 0.273 0.000 1.077 177 V CA 2.202 64.646 62.300 0.239 0.000 1.224 177 V CB -0.083 31.880 31.823 0.233 0.000 0.879 177 V HN 1.993 nan 8.190 nan 0.000 0.494 178 G N 2.957 111.867 108.800 0.183 0.000 2.217 178 G HA2 0.034 4.001 3.960 0.011 0.000 0.246 178 G HA3 0.034 4.001 3.960 0.011 0.000 0.246 178 G C 1.085 176.165 174.900 0.301 0.000 0.990 178 G CA 0.344 45.526 45.100 0.138 0.000 0.627 178 G HN 2.384 nan 8.290 nan 0.000 0.522 179 G N -0.528 108.441 108.800 0.280 0.000 2.601 179 G HA2 0.115 4.082 3.960 0.011 0.000 0.252 179 G HA3 0.115 4.082 3.960 0.011 0.000 0.252 179 G C 0.385 175.471 174.900 0.310 0.000 1.294 179 G CA 1.005 46.263 45.100 0.264 0.000 0.912 179 G HN 2.022 nan 8.290 nan 0.000 0.574 180 S N -0.232 115.594 115.700 0.210 0.000 2.481 180 S HA 0.212 4.689 4.470 0.011 0.000 0.282 180 S C 1.087 175.701 174.600 0.023 0.000 1.243 180 S CA 0.938 59.213 58.200 0.125 0.000 1.078 180 S CB -0.017 63.277 63.200 0.156 0.000 0.916 180 S HN 1.127 nan 8.310 nan 0.000 0.495 181 W N 6.738 127.673 121.300 -0.608 0.000 2.321 181 W HA -0.194 4.471 4.660 0.009 0.000 0.306 181 W C 1.022 177.303 176.519 -0.396 0.000 1.217 181 W CA 1.495 58.206 57.345 -1.056 0.000 1.257 181 W CB -0.506 28.262 29.460 -1.153 0.000 1.145 181 W HN 0.861 nan 8.180 nan 0.000 0.509 182 F N 1.299 121.271 119.950 0.036 0.000 2.069 182 F HA -0.286 4.247 4.527 0.011 0.000 0.298 182 F C 2.392 178.115 175.800 -0.129 0.000 1.113 182 F CA 2.202 60.175 58.000 -0.045 0.000 1.214 182 F CB -1.193 37.853 39.000 0.076 0.000 0.978 182 F HN -0.183 nan 8.300 nan 0.000 0.474 183 D N -1.440 119.061 120.400 0.168 0.000 2.178 183 D HA -0.193 4.454 4.640 0.011 0.000 0.201 183 D C 2.195 178.556 176.300 0.102 0.000 0.980 183 D CA 1.181 55.242 54.000 0.101 0.000 0.842 183 D CB -0.598 40.263 40.800 0.102 0.000 0.948 183 D HN 0.341 nan 8.370 nan 0.000 0.472 184 H N 0.719 119.799 119.070 0.015 0.000 2.293 184 H HA -0.097 4.466 4.556 0.011 0.000 0.300 184 H C 2.183 177.620 175.328 0.182 0.000 1.082 184 H CA 2.080 58.225 56.048 0.162 0.000 1.308 184 H CB 0.082 29.942 29.762 0.164 0.000 1.375 184 H HN 0.101 nan 8.280 nan 0.000 0.495 185 V N -0.715 119.239 119.914 0.066 0.000 2.453 185 V HA -0.093 4.034 4.120 0.011 0.000 0.247 185 V C 2.289 178.507 176.094 0.207 0.000 1.048 185 V CA 1.399 63.777 62.300 0.129 0.000 1.049 185 V CB -0.364 31.270 31.823 -0.315 0.000 0.672 185 V HN 0.155 nan 8.190 nan 0.000 0.457 186 K N 1.370 121.815 120.400 0.075 0.000 2.025 186 K HA 0.024 4.351 4.320 0.011 0.000 0.207 186 K C 2.384 179.069 176.600 0.142 0.000 1.049 186 K CA 1.537 57.898 56.287 0.123 0.000 0.933 186 K CB -0.882 31.658 32.500 0.066 0.000 0.714 186 K HN 0.577 nan 8.250 nan 0.000 0.438 187 G N 0.682 109.515 108.800 0.055 0.000 2.446 187 G HA2 -0.248 3.719 3.960 0.011 0.000 0.217 187 G HA3 -0.248 3.719 3.960 0.011 0.000 0.217 187 G C 1.114 175.957 174.900 -0.095 0.000 1.168 187 G CA 0.763 45.829 45.100 -0.056 0.000 0.771 187 G HN 0.355 nan 8.290 nan 0.000 0.551 188 W N -0.510 120.754 121.300 -0.060 0.000 2.388 188 W HA 0.094 4.760 4.660 0.011 0.000 0.294 188 W C 2.360 178.944 176.519 0.109 0.000 1.212 188 W CA 0.285 57.563 57.345 -0.110 0.000 1.271 188 W CB -0.290 28.733 29.460 -0.729 0.000 1.126 188 W HN 0.213 nan 8.180 nan 0.000 0.535 189 W N 0.959 122.342 121.300 0.139 0.000 2.318 189 W HA -0.313 4.354 4.660 0.011 0.000 0.313 189 W C 2.105 178.546 176.519 -0.129 0.000 1.221 189 W CA 2.304 59.504 57.345 -0.241 0.000 1.266 189 W CB -0.662 28.623 29.460 -0.291 0.000 1.150 189 W HN -0.092 nan 8.180 nan 0.000 0.496 190 A N 0.543 123.361 122.820 -0.003 0.000 1.969 190 A HA -0.033 4.293 4.320 0.011 0.000 0.218 190 A C 2.045 179.530 177.584 -0.166 0.000 1.169 190 A CA 2.119 54.079 52.037 -0.129 0.000 0.635 190 A CB -1.218 17.746 19.000 -0.060 0.000 0.810 190 A HN 0.317 nan 8.150 nan 0.000 0.445 191 A N 0.669 123.425 122.820 -0.107 0.000 2.067 191 A HA -0.123 4.203 4.320 0.011 0.000 0.219 191 A C 1.986 179.562 177.584 -0.013 0.000 1.158 191 A CA 1.668 53.651 52.037 -0.089 0.000 0.661 191 A CB -0.481 18.432 19.000 -0.144 0.000 0.801 191 A HN 0.705 nan 8.150 nan 0.000 0.452 192 K N -0.399 119.974 120.400 -0.045 0.000 2.525 192 K HA -0.075 4.252 4.320 0.011 0.000 0.192 192 K C 0.937 177.444 176.600 -0.154 0.000 1.029 192 K CA 1.350 57.611 56.287 -0.044 0.000 1.029 192 K CB -0.162 32.291 32.500 -0.080 0.000 0.814 192 K HN 0.249 nan 8.250 nan 0.000 0.503 193 D N 0.318 120.584 120.400 -0.223 0.000 2.277 193 D HA -0.015 4.632 4.640 0.011 0.000 0.208 193 D C 1.496 177.656 176.300 -0.233 0.000 0.962 193 D CA 0.895 54.761 54.000 -0.224 0.000 0.865 193 D CB 0.307 40.971 40.800 -0.228 0.000 0.939 193 D HN 0.232 nan 8.370 nan 0.000 0.510 194 M N -1.238 118.157 119.600 -0.342 0.000 2.338 194 M HA 0.205 4.692 4.480 0.011 0.000 0.276 194 M C -0.287 175.675 176.300 -0.564 0.000 1.057 194 M CA 0.200 55.171 55.300 -0.547 0.000 1.079 194 M CB 0.336 32.390 32.600 -0.910 0.000 1.547 194 M HN -0.056 nan 8.290 nan 0.000 0.549 195 H N -0.513 118.524 119.070 -0.055 0.000 2.768 195 H HA 0.542 5.104 4.556 0.011 0.000 0.371 195 H C 0.331 175.765 175.328 0.177 0.000 1.151 195 H CA -0.692 55.399 56.048 0.073 0.000 1.165 195 H CB 1.087 30.889 29.762 0.066 0.000 1.722 195 H HN 0.170 nan 8.280 nan 0.000 0.543 196 R N 2.455 123.185 120.500 0.384 0.000 2.605 196 R HA 0.304 4.651 4.340 0.011 0.000 0.271 196 R C -0.657 175.936 176.300 0.488 0.000 1.418 196 R CA 0.305 56.638 56.100 0.388 0.000 1.102 196 R CB -1.736 28.755 30.300 0.318 0.000 1.131 196 R HN 0.577 nan 8.270 nan 0.000 0.554 197 I N 1.951 122.739 120.570 0.364 0.000 2.499 197 I HA 0.322 4.499 4.170 0.011 0.000 0.288 197 I C -0.842 175.242 176.117 -0.054 0.000 1.048 197 I CA -1.224 60.228 61.300 0.253 0.000 1.062 197 I CB 2.358 40.561 38.000 0.338 0.000 1.238 197 I HN 0.470 nan 8.210 nan 0.000 0.426 198 L N 7.774 128.744 121.223 -0.421 0.000 2.265 198 L HA 0.383 4.730 4.340 0.011 0.000 0.289 198 L C -1.388 175.410 176.870 -0.121 0.000 1.033 198 L CA -0.122 54.412 54.840 -0.510 0.000 0.814 198 L CB 0.580 41.977 42.059 -1.104 0.000 1.203 198 L HN 0.456 nan 8.230 nan 0.000 0.423 199 Y N 5.915 126.174 120.300 -0.068 0.000 2.369 199 Y HA 0.597 5.154 4.550 0.010 0.000 0.337 199 Y C -0.924 174.984 175.900 0.012 0.000 0.961 199 Y CA -0.516 57.619 58.100 0.058 0.000 1.186 199 Y CB 0.754 39.326 38.460 0.186 0.000 1.139 199 Y HN 0.549 nan 8.280 nan 0.000 0.494 200 L N 5.311 126.480 121.223 -0.090 0.000 2.313 200 L HA 0.568 4.915 4.340 0.011 0.000 0.268 200 L C -1.289 175.430 176.870 -0.251 0.000 1.010 200 L CA -1.078 53.744 54.840 -0.031 0.000 0.814 200 L CB 1.838 43.857 42.059 -0.066 0.000 1.304 200 L HN 0.480 nan 8.230 nan 0.000 0.441 201 F N -0.344 119.692 119.950 0.144 0.000 2.477 201 F HA 0.231 4.770 4.527 0.019 0.000 0.335 201 F C 0.666 176.587 175.800 0.201 0.000 1.130 201 F CA -0.504 57.629 58.000 0.221 0.000 0.948 201 F CB 1.218 40.363 39.000 0.242 0.000 1.154 201 F HN 0.342 nan 8.300 nan 0.000 0.439 202 Y N 2.080 122.529 120.300 0.249 0.000 2.096 202 Y HA -0.374 4.182 4.550 0.010 0.000 0.276 202 Y C 1.875 177.969 175.900 0.323 0.000 1.209 202 Y CA 2.432 60.691 58.100 0.267 0.000 1.137 202 Y CB 0.088 38.720 38.460 0.286 0.000 0.956 202 Y HN 0.625 nan 8.280 nan 0.000 0.506 203 E N -0.050 120.445 120.200 0.491 0.000 2.150 203 E HA -0.156 4.200 4.350 0.011 0.000 0.193 203 E C 1.751 178.476 176.600 0.210 0.000 0.985 203 E CA 1.368 57.971 56.400 0.337 0.000 0.814 203 E CB -0.263 29.644 29.700 0.345 0.000 0.752 203 E HN 0.549 nan 8.360 nan 0.000 0.466 204 D N 0.137 120.673 120.400 0.227 0.000 2.144 204 D HA -0.088 4.559 4.640 0.011 0.000 0.200 204 D C 1.889 178.241 176.300 0.086 0.000 0.978 204 D CA 0.749 54.839 54.000 0.149 0.000 0.833 204 D CB -0.133 40.777 40.800 0.183 0.000 0.961 204 D HN 0.229 nan 8.370 nan 0.000 0.470 205 I N 0.617 121.204 120.570 0.029 0.000 2.226 205 I HA -0.217 3.960 4.170 0.011 0.000 0.245 205 I C 2.387 178.563 176.117 0.098 0.000 1.100 205 I CA 0.859 62.102 61.300 -0.095 0.000 1.374 205 I CB -0.183 37.489 38.000 -0.547 0.000 1.057 205 I HN -0.130 nan 8.210 nan 0.000 0.413 206 K N 1.297 121.812 120.400 0.192 0.000 2.002 206 K HA -0.194 4.133 4.320 0.011 0.000 0.209 206 K C 2.128 178.800 176.600 0.120 0.000 1.048 206 K CA 1.474 57.877 56.287 0.194 0.000 0.930 206 K CB -0.338 32.211 32.500 0.083 0.000 0.714 206 K HN 0.246 nan 8.250 nan 0.000 0.438 207 K N 0.113 120.571 120.400 0.097 0.000 2.057 207 K HA -0.134 4.192 4.320 0.011 0.000 0.207 207 K C 0.021 176.662 176.600 0.069 0.000 1.049 207 K CA 1.218 57.549 56.287 0.075 0.000 0.931 207 K CB 0.190 32.732 32.500 0.070 0.000 0.714 207 K HN -0.025 nan 8.250 nan 0.000 0.440 208 D N -0.960 119.482 120.400 0.069 0.000 2.472 208 D HA 0.129 4.776 4.640 0.011 0.000 0.248 208 D C -2.185 174.146 176.300 0.052 0.000 1.271 208 D CA -1.578 52.457 54.000 0.059 0.000 0.888 208 D CB 1.506 42.337 40.800 0.051 0.000 1.337 208 D HN -0.053 nan 8.370 nan 0.000 0.526 209 P HA -0.147 nan 4.420 nan 0.000 0.218 209 P C 1.422 178.740 177.300 0.030 0.000 1.149 209 P CA 1.197 64.322 63.100 0.041 0.000 0.817 209 P CB 0.369 32.128 31.700 0.097 0.000 0.785 210 K N 1.338 121.766 120.400 0.046 0.000 2.032 210 K HA -0.184 4.143 4.320 0.011 0.000 0.209 210 K C 2.328 178.949 176.600 0.034 0.000 1.048 210 K CA 1.994 58.306 56.287 0.042 0.000 0.927 210 K CB -1.667 30.861 32.500 0.046 0.000 0.712 210 K HN 0.144 nan 8.250 nan 0.000 0.441 211 R N 0.040 120.562 120.500 0.036 0.000 2.081 211 R HA -0.145 4.202 4.340 0.011 0.000 0.235 211 R C 2.095 178.415 176.300 0.032 0.000 1.131 211 R CA 1.661 57.784 56.100 0.037 0.000 0.960 211 R CB -0.081 30.244 30.300 0.042 0.000 0.856 211 R HN 0.505 nan 8.270 nan 0.000 0.436 212 E N 0.766 120.977 120.200 0.019 0.000 2.047 212 E HA -0.155 4.202 4.350 0.011 0.000 0.191 212 E C 2.087 178.681 176.600 -0.010 0.000 0.987 212 E CA 1.159 57.559 56.400 0.002 0.000 0.799 212 E CB -0.310 29.369 29.700 -0.036 0.000 0.752 212 E HN 0.437 nan 8.360 nan 0.000 0.449 213 I N 1.636 122.195 120.570 -0.018 0.000 2.335 213 I HA -0.234 3.943 4.170 0.011 0.000 0.251 213 I C 2.238 178.369 176.117 0.023 0.000 1.129 213 I CA 1.038 62.333 61.300 -0.008 0.000 1.402 213 I CB -0.192 37.807 38.000 -0.003 0.000 1.069 213 I HN 0.022 nan 8.210 nan 0.000 0.424 214 E N 1.068 121.287 120.200 0.031 0.000 2.153 214 E HA -0.211 4.146 4.350 0.011 0.000 0.194 214 E C 2.113 178.747 176.600 0.057 0.000 0.988 214 E CA 1.083 57.510 56.400 0.044 0.000 0.811 214 E CB -0.106 29.619 29.700 0.042 0.000 0.746 214 E HN 0.554 nan 8.360 nan 0.000 0.466 215 K N 0.440 120.873 120.400 0.055 0.000 2.057 215 K HA -0.044 4.283 4.320 0.011 0.000 0.206 215 K C 2.344 179.008 176.600 0.106 0.000 1.050 215 K CA 0.801 57.130 56.287 0.070 0.000 0.935 215 K CB -0.135 32.393 32.500 0.047 0.000 0.715 215 K HN 0.108 nan 8.250 nan 0.000 0.439 216 I N 1.462 122.081 120.570 0.082 0.000 2.163 216 I HA -0.321 3.856 4.170 0.011 0.000 0.243 216 I C 2.308 178.528 176.117 0.171 0.000 1.085 216 I CA 1.365 62.745 61.300 0.134 0.000 1.347 216 I CB -0.395 37.647 38.000 0.070 0.000 1.044 216 I HN 0.127 nan 8.210 nan 0.000 0.408 217 L N 1.001 122.287 121.223 0.105 0.000 2.042 217 L HA -0.266 4.081 4.340 0.011 0.000 0.210 217 L C 3.158 180.085 176.870 0.094 0.000 1.076 217 L CA 2.033 56.923 54.840 0.083 0.000 0.749 217 L CB -1.001 41.092 42.059 0.057 0.000 0.893 217 L HN 0.260 nan 8.230 nan 0.000 0.432 218 K N -0.190 120.277 120.400 0.111 0.000 2.097 218 K HA -0.241 4.086 4.320 0.011 0.000 0.206 218 K C 1.859 178.554 176.600 0.160 0.000 1.049 218 K CA 1.785 58.139 56.287 0.112 0.000 0.933 218 K CB -1.306 31.258 32.500 0.107 0.000 0.717 218 K HN 0.248 nan 8.250 nan 0.000 0.442 219 F N 1.129 121.099 119.950 0.033 0.000 2.102 219 F HA 0.062 4.596 4.527 0.013 0.000 0.298 219 F C 1.837 177.658 175.800 0.035 0.000 1.105 219 F CA 1.225 59.248 58.000 0.038 0.000 1.239 219 F CB -0.067 38.959 39.000 0.043 0.000 0.991 219 F HN 0.058 nan 8.300 nan 0.000 0.474 220 L N 0.118 121.333 121.223 -0.013 0.000 2.599 220 L HA -0.001 4.345 4.340 0.011 0.000 0.230 220 L C 0.420 177.241 176.870 -0.081 0.000 1.141 220 L CA 0.599 55.364 54.840 -0.125 0.000 0.877 220 L CB -0.870 41.179 42.059 -0.015 0.000 1.009 220 L HN 0.182 nan 8.230 nan 0.000 0.447 221 E N 0.149 120.328 120.200 -0.036 0.000 2.440 221 E HA -0.255 4.102 4.350 0.011 0.000 0.246 221 E C 0.216 176.812 176.600 -0.007 0.000 1.165 221 E CA 0.573 56.963 56.400 -0.016 0.000 0.726 221 E CB -1.112 28.567 29.700 -0.035 0.000 1.271 221 E HN 0.399 nan 8.360 nan 0.000 0.397 222 K N 0.856 121.261 120.400 0.007 0.000 2.208 222 K HA 0.333 4.660 4.320 0.011 0.000 0.247 222 K C -1.074 175.538 176.600 0.020 0.000 0.953 222 K CA -0.682 55.611 56.287 0.010 0.000 0.837 222 K CB 1.302 33.809 32.500 0.012 0.000 1.131 222 K HN 0.037 nan 8.250 nan 0.000 0.431 223 D N 3.461 123.871 120.400 0.017 0.000 2.787 223 D HA 0.421 5.067 4.640 0.011 0.000 0.246 223 D C -1.184 175.127 176.300 0.018 0.000 1.150 223 D CA -0.345 53.666 54.000 0.019 0.000 0.864 223 D CB 1.146 41.955 40.800 0.015 0.000 1.481 223 D HN 0.451 nan 8.370 nan 0.000 0.509 224 I N 1.644 122.227 120.570 0.021 0.000 2.802 224 I HA 0.109 4.286 4.170 0.011 0.000 0.298 224 I C 0.375 176.505 176.117 0.021 0.000 1.176 224 I CA -0.744 60.568 61.300 0.021 0.000 1.025 224 I CB 2.347 40.362 38.000 0.025 0.000 1.243 224 I HN 0.348 nan 8.210 nan 0.000 0.424 225 S N 2.692 118.403 115.700 0.019 0.000 2.572 225 S HA 0.102 4.579 4.470 0.011 0.000 0.279 225 S C 0.817 175.429 174.600 0.022 0.000 1.341 225 S CA -0.318 57.892 58.200 0.017 0.000 1.043 225 S CB 1.670 64.878 63.200 0.013 0.000 0.887 225 S HN 0.717 nan 8.310 nan 0.000 0.516 226 E N 1.112 121.324 120.200 0.021 0.000 2.097 226 E HA -0.208 4.149 4.350 0.011 0.000 0.196 226 E C 1.859 178.474 176.600 0.025 0.000 1.000 226 E CA 1.929 58.343 56.400 0.024 0.000 0.804 226 E CB -0.268 29.444 29.700 0.020 0.000 0.740 226 E HN 0.884 nan 8.360 nan 0.000 0.454 227 E N -0.365 119.846 120.200 0.018 0.000 2.058 227 E HA -0.202 4.155 4.350 0.011 0.000 0.194 227 E C 2.035 178.648 176.600 0.022 0.000 0.997 227 E CA 1.585 57.994 56.400 0.015 0.000 0.801 227 E CB -0.157 29.547 29.700 0.007 0.000 0.746 227 E HN 0.351 nan 8.360 nan 0.000 0.450 228 I N 0.488 121.073 120.570 0.024 0.000 2.353 228 I HA -0.203 3.974 4.170 0.011 0.000 0.248 228 I C 2.403 178.549 176.117 0.048 0.000 1.119 228 I CA 0.191 61.510 61.300 0.032 0.000 1.417 228 I CB -0.116 37.899 38.000 0.025 0.000 1.078 228 I HN 0.238 nan 8.210 nan 0.000 0.421 229 L N 1.214 122.464 121.223 0.045 0.000 2.046 229 L HA -0.191 4.155 4.340 0.011 0.000 0.208 229 L C 2.078 178.991 176.870 0.071 0.000 1.077 229 L CA 1.958 56.830 54.840 0.053 0.000 0.747 229 L CB -0.923 41.163 42.059 0.044 0.000 0.896 229 L HN 0.190 nan 8.230 nan 0.000 0.432 230 N N 0.320 119.060 118.700 0.066 0.000 2.244 230 N HA -0.170 4.577 4.740 0.011 0.000 0.183 230 N C 1.920 177.505 175.510 0.124 0.000 1.016 230 N CA 1.841 54.941 53.050 0.084 0.000 0.866 230 N CB -0.345 38.177 38.487 0.058 0.000 0.980 230 N HN 0.548 nan 8.380 nan 0.000 0.430 231 K N 1.553 122.016 120.400 0.105 0.000 2.063 231 K HA -0.031 4.296 4.320 0.011 0.000 0.208 231 K C 2.078 178.806 176.600 0.214 0.000 1.048 231 K CA 1.167 57.541 56.287 0.146 0.000 0.928 231 K CB -1.033 31.516 32.500 0.081 0.000 0.713 231 K HN 0.208 nan 8.250 nan 0.000 0.442 232 I N 0.084 120.749 120.570 0.159 0.000 2.252 232 I HA -0.197 3.980 4.170 0.011 0.000 0.245 232 I C 2.516 178.738 176.117 0.175 0.000 1.102 232 I CA 1.284 62.683 61.300 0.165 0.000 1.385 232 I CB -0.286 37.777 38.000 0.105 0.000 1.064 232 I HN 0.242 nan 8.210 nan 0.000 0.414 233 I N -0.061 120.608 120.570 0.165 0.000 2.179 233 I HA -0.347 3.830 4.170 0.011 0.000 0.242 233 I C 2.681 178.918 176.117 0.201 0.000 1.088 233 I CA 1.668 63.069 61.300 0.169 0.000 1.357 233 I CB -0.507 37.581 38.000 0.146 0.000 1.051 233 I HN 0.208 nan 8.210 nan 0.000 0.409 234 Y N 0.995 121.364 120.300 0.115 0.000 2.114 234 Y HA -0.340 4.216 4.550 0.011 0.000 0.284 234 Y C 2.809 178.803 175.900 0.157 0.000 1.143 234 Y CA 2.049 60.218 58.100 0.114 0.000 1.135 234 Y CB -0.809 37.703 38.460 0.088 0.000 0.980 234 Y HN 0.163 nan 8.280 nan 0.000 0.499 235 H N -0.981 118.066 119.070 -0.038 0.000 2.422 235 H HA -0.139 4.424 4.556 0.011 0.000 0.298 235 H C 1.409 176.670 175.328 -0.111 0.000 1.098 235 H CA 1.577 57.542 56.048 -0.137 0.000 1.315 235 H CB 0.060 29.840 29.762 0.030 0.000 1.382 235 H HN 0.540 nan 8.280 nan 0.000 0.523 236 T N -0.834 113.707 114.554 -0.022 0.000 3.122 236 T HA 0.077 4.434 4.350 0.011 0.000 0.250 236 T C 0.706 175.479 174.700 0.122 0.000 1.067 236 T CA 0.013 62.142 62.100 0.047 0.000 0.966 236 T CB -0.147 68.858 68.868 0.229 0.000 1.002 236 T HN 0.263 nan 8.240 nan 0.000 0.542 237 S N 0.561 116.255 115.700 -0.010 0.000 2.572 237 S HA 0.307 4.784 4.470 0.011 0.000 0.279 237 S C 0.775 175.297 174.600 -0.130 0.000 1.341 237 S CA -0.858 57.326 58.200 -0.026 0.000 1.043 237 S CB 0.334 63.511 63.200 -0.038 0.000 0.887 237 S HN 0.244 nan 8.310 nan 0.000 0.516 238 F N 1.898 121.667 119.950 -0.302 0.000 2.091 238 F HA -0.179 4.356 4.527 0.013 0.000 0.299 238 F C 1.720 177.410 175.800 -0.183 0.000 1.103 238 F CA 2.346 60.166 58.000 -0.299 0.000 1.228 238 F CB -0.532 38.292 39.000 -0.293 0.000 0.984 238 F HN 0.630 nan 8.300 nan 0.000 0.477 239 D N -0.083 120.331 120.400 0.023 0.000 2.123 239 D HA -0.171 4.476 4.640 0.011 0.000 0.196 239 D C 2.461 178.657 176.300 -0.174 0.000 0.992 239 D CA 1.737 55.712 54.000 -0.041 0.000 0.833 239 D CB -0.579 40.241 40.800 0.033 0.000 0.954 239 D HN 0.265 nan 8.370 nan 0.000 0.455 240 V N 0.539 120.318 119.914 -0.225 0.000 2.302 240 V HA -0.164 3.963 4.120 0.011 0.000 0.243 240 V C 2.498 178.444 176.094 -0.247 0.000 1.036 240 V CA 1.126 63.272 62.300 -0.258 0.000 1.020 240 V CB -0.396 31.149 31.823 -0.463 0.000 0.657 240 V HN 0.176 nan 8.190 nan 0.000 0.453 241 M N -0.089 119.329 119.600 -0.304 0.000 2.144 241 M HA -0.264 4.223 4.480 0.011 0.000 0.260 241 M C 2.308 178.426 176.300 -0.304 0.000 1.067 241 M CA 1.913 57.034 55.300 -0.298 0.000 1.095 241 M CB -0.554 31.872 32.600 -0.290 0.000 1.365 241 M HN 0.258 nan 8.290 nan 0.000 0.406 242 K N 0.135 120.275 120.400 -0.433 0.000 2.147 242 K HA -0.171 4.156 4.320 0.011 0.000 0.205 242 K C 1.615 178.084 176.600 -0.218 0.000 1.049 242 K CA 1.105 57.154 56.287 -0.398 0.000 0.936 242 K CB 0.216 32.389 32.500 -0.544 0.000 0.722 242 K HN 0.274 nan 8.250 nan 0.000 0.446 243 Q N 0.319 120.015 119.800 -0.173 0.000 2.360 243 Q HA 0.032 4.379 4.340 0.011 0.000 0.202 243 Q C -0.304 175.643 176.000 -0.088 0.000 0.915 243 Q CA 0.201 55.940 55.803 -0.107 0.000 0.943 243 Q CB 0.175 28.872 28.738 -0.070 0.000 1.064 243 Q HN 0.152 nan 8.270 nan 0.000 0.511 244 N N 1.786 120.422 118.700 -0.107 0.000 2.462 244 N HA 0.143 4.890 4.740 0.011 0.000 0.242 244 N C -2.062 173.390 175.510 -0.097 0.000 1.010 244 N CA -2.085 50.917 53.050 -0.080 0.000 0.939 244 N CB 1.464 39.900 38.487 -0.085 0.000 1.127 244 N HN -0.202 nan 8.380 nan 0.000 0.509 245 P HA -0.133 nan 4.420 nan 0.000 0.217 245 P C 1.446 178.677 177.300 -0.115 0.000 1.148 245 P CA 1.165 64.210 63.100 -0.091 0.000 0.828 245 P CB 0.205 31.868 31.700 -0.063 0.000 0.783 246 M N -1.265 118.275 119.600 -0.101 0.000 2.374 246 M HA -0.047 4.440 4.480 0.011 0.000 0.264 246 M C 1.586 177.772 176.300 -0.190 0.000 1.067 246 M CA 1.977 57.206 55.300 -0.118 0.000 1.103 246 M CB -1.755 30.805 32.600 -0.068 0.000 1.402 246 M HN 0.129 nan 8.290 nan 0.000 0.444 247 T N -3.421 111.015 114.554 -0.197 0.000 2.954 247 T HA 0.061 4.418 4.350 0.011 0.000 0.252 247 T C 1.058 175.599 174.700 -0.266 0.000 0.983 247 T CA 0.225 62.177 62.100 -0.247 0.000 0.941 247 T CB -0.418 68.359 68.868 -0.153 0.000 1.141 247 T HN 0.281 nan 8.240 nan 0.000 0.500 248 N N 1.003 119.593 118.700 -0.182 0.000 2.461 248 N HA -0.026 4.721 4.740 0.011 0.000 0.188 248 N C 0.000 175.534 175.510 0.040 0.000 1.134 248 N CA -0.172 52.842 53.050 -0.060 0.000 0.878 248 N CB -0.981 37.448 38.487 -0.096 0.000 0.972 248 N HN 0.543 nan 8.380 nan 0.000 0.456 249 Y N -0.996 119.216 120.300 -0.146 0.000 4.409 249 Y HA -0.295 4.261 4.550 0.011 0.000 0.228 249 Y C 1.383 177.331 175.900 0.080 0.000 1.108 249 Y CA 1.074 59.123 58.100 -0.084 0.000 1.955 249 Y CB -2.638 35.688 38.460 -0.224 0.000 1.615 249 Y HN 0.445 nan 8.280 nan 0.000 0.665 250 T N -4.990 109.564 114.554 -0.000 0.000 3.113 250 T HA -0.026 4.331 4.350 0.011 0.000 0.256 250 T C 1.326 176.040 174.700 0.022 0.000 1.131 250 T CA 0.814 62.869 62.100 -0.075 0.000 1.074 250 T CB -0.175 68.554 68.868 -0.231 0.000 0.944 250 T HN 0.534 nan 8.240 nan 0.000 0.516 251 T N 0.633 115.195 114.554 0.013 0.000 3.330 251 T HA 0.520 4.877 4.350 0.011 0.000 0.249 251 T C 0.057 174.788 174.700 0.050 0.000 0.980 251 T CA -0.625 61.482 62.100 0.011 0.000 0.920 251 T CB -0.818 68.032 68.868 -0.030 0.000 1.065 251 T HN 0.376 nan 8.240 nan 0.000 0.588 252 L N 1.554 122.843 121.223 0.111 0.000 2.370 252 L HA 0.572 4.919 4.340 0.011 0.000 0.266 252 L C -2.240 174.698 176.870 0.115 0.000 1.002 252 L CA -2.875 52.035 54.840 0.118 0.000 0.818 252 L CB 2.382 44.544 42.059 0.172 0.000 1.325 252 L HN 0.018 nan 8.230 nan 0.000 0.418 253 P HA -0.024 nan 4.420 nan 0.000 0.268 253 P C 0.587 177.930 177.300 0.070 0.000 1.205 253 P CA -0.030 63.109 63.100 0.066 0.000 0.771 253 P CB 0.921 32.648 31.700 0.044 0.000 0.858 254 T N 1.578 116.172 114.554 0.067 0.000 2.751 254 T HA -0.198 4.159 4.350 0.011 0.000 0.268 254 T C 1.593 176.300 174.700 0.013 0.000 1.045 254 T CA 2.415 64.545 62.100 0.050 0.000 1.142 254 T CB -0.591 68.304 68.868 0.044 0.000 0.851 254 T HN 0.606 nan 8.240 nan 0.000 0.474 255 S N -0.898 114.813 115.700 0.018 0.000 2.603 255 S HA 0.231 4.708 4.470 0.011 0.000 0.220 255 S C 1.751 176.359 174.600 0.014 0.000 0.967 255 S CA 0.149 58.353 58.200 0.006 0.000 0.920 255 S CB -0.249 62.957 63.200 0.011 0.000 0.773 255 S HN 0.652 nan 8.310 nan 0.000 0.529 256 I N -0.263 120.327 120.570 0.034 0.000 3.300 256 I HA 0.325 4.501 4.170 0.011 0.000 0.279 256 I C 0.488 176.632 176.117 0.045 0.000 1.172 256 I CA 0.514 61.864 61.300 0.084 0.000 1.431 256 I CB 0.278 38.347 38.000 0.116 0.000 1.240 256 I HN 0.242 nan 8.210 nan 0.000 0.453 257 M N 1.353 120.949 119.600 -0.006 0.000 2.106 257 M HA 0.258 4.745 4.480 0.011 0.000 0.288 257 M C -1.492 174.686 176.300 -0.203 0.000 0.941 257 M CA -0.450 54.762 55.300 -0.147 0.000 0.934 257 M CB 2.170 34.694 32.600 -0.126 0.000 1.551 257 M HN -0.124 nan 8.290 nan 0.000 0.437 258 D N 2.446 122.724 120.400 -0.203 0.000 2.347 258 D HA 0.178 4.824 4.640 0.011 0.000 0.235 258 D C 0.728 176.931 176.300 -0.163 0.000 1.149 258 D CA 0.086 54.014 54.000 -0.121 0.000 0.850 258 D CB 0.780 41.536 40.800 -0.074 0.000 1.061 258 D HN 0.582 nan 8.370 nan 0.000 0.487 259 H N 2.430 121.519 119.070 0.032 0.000 2.548 259 H HA 0.002 4.564 4.556 0.011 0.000 0.268 259 H C 1.844 177.184 175.328 0.021 0.000 0.975 259 H CA 0.914 56.989 56.048 0.045 0.000 1.195 259 H CB 0.345 30.148 29.762 0.068 0.000 1.397 259 H HN 0.541 nan 8.280 nan 0.000 0.572 260 S N 1.098 116.855 115.700 0.096 0.000 2.447 260 S HA -0.040 4.437 4.470 0.011 0.000 0.233 260 S C 2.205 176.814 174.600 0.015 0.000 1.006 260 S CA 0.648 58.878 58.200 0.049 0.000 0.957 260 S CB -0.179 63.041 63.200 0.033 0.000 0.773 260 S HN 0.164 nan 8.310 nan 0.000 0.507 261 I N -0.393 120.168 120.570 -0.015 0.000 2.270 261 I HA 0.049 4.226 4.170 0.011 0.000 0.239 261 I C 0.940 177.032 176.117 -0.042 0.000 1.080 261 I CA 0.685 61.960 61.300 -0.042 0.000 1.383 261 I CB 0.265 38.212 38.000 -0.088 0.000 1.097 261 I HN 0.297 nan 8.210 nan 0.000 0.420 262 S N 0.029 115.702 115.700 -0.046 0.000 2.626 262 S HA 0.381 4.858 4.470 0.011 0.000 0.275 262 S C -2.704 171.919 174.600 0.039 0.000 1.175 262 S CA -1.265 56.913 58.200 -0.036 0.000 0.982 262 S CB 1.224 64.379 63.200 -0.075 0.000 1.093 262 S HN -0.245 nan 8.310 nan 0.000 0.472 263 P HA 0.145 nan 4.420 nan 0.000 0.267 263 P C 0.452 177.948 177.300 0.327 0.000 1.200 263 P CA -0.216 63.083 63.100 0.331 0.000 0.772 263 P CB 0.202 32.040 31.700 0.230 0.000 0.855 264 F N 2.223 122.403 119.950 0.384 0.000 2.134 264 F HA -0.053 4.481 4.527 0.012 0.000 0.299 264 F C 1.122 177.054 175.800 0.220 0.000 1.097 264 F CA 1.314 59.484 58.000 0.284 0.000 1.264 264 F CB 0.097 39.316 39.000 0.364 0.000 1.001 264 F HN 0.127 nan 8.300 nan 0.000 0.479 265 M N 2.004 121.854 119.600 0.417 0.000 2.775 265 M HA 0.118 4.605 4.480 0.011 0.000 0.313 265 M C 1.101 177.587 176.300 0.310 0.000 1.429 265 M CA 0.415 55.853 55.300 0.229 0.000 1.494 265 M CB 0.172 32.726 32.600 -0.076 0.000 1.274 265 M HN 0.310 nan 8.290 nan 0.000 0.491 266 R N 1.251 121.922 120.500 0.285 0.000 2.043 266 R HA -0.024 4.323 4.340 0.011 0.000 0.221 266 R C 1.704 178.113 176.300 0.181 0.000 1.196 266 R CA 1.203 57.402 56.100 0.165 0.000 0.949 266 R CB 0.522 30.822 30.300 -0.000 0.000 0.838 266 R HN 0.341 nan 8.270 nan 0.000 0.446 267 K N -2.024 118.363 120.400 -0.021 0.000 2.493 267 K HA 0.205 4.531 4.320 0.011 0.000 0.201 267 K C 0.326 176.371 176.600 -0.925 0.000 1.355 267 K CA 0.506 56.601 56.287 -0.319 0.000 0.953 267 K CB 0.992 33.390 32.500 -0.170 0.000 1.316 267 K HN 0.673 nan 8.250 nan 0.000 0.522 268 G N 1.733 110.172 108.800 -0.603 0.000 2.273 268 G HA2 -0.228 3.739 3.960 0.011 0.000 0.280 268 G HA3 -0.228 3.739 3.960 0.011 0.000 0.280 268 G C -0.037 174.657 174.900 -0.343 0.000 1.047 268 G CA 0.827 45.600 45.100 -0.544 0.000 0.869 268 G HN 0.258 nan 8.290 nan 0.000 0.502 269 M N 0.014 119.508 119.600 -0.176 0.000 2.142 269 M HA 0.354 4.841 4.480 0.011 0.000 0.299 269 M C -2.499 173.827 176.300 0.043 0.000 0.960 269 M CA -2.743 52.504 55.300 -0.089 0.000 0.920 269 M CB 1.755 34.265 32.600 -0.150 0.000 1.541 269 M HN -0.132 nan 8.290 nan 0.000 0.429 270 P HA 0.249 nan 4.420 nan 0.000 0.265 270 P C 0.829 178.158 177.300 0.047 0.000 1.193 270 P CA 1.018 64.216 63.100 0.162 0.000 0.765 270 P CB 0.576 32.397 31.700 0.202 0.000 0.823 271 G N 2.834 111.666 108.800 0.054 0.000 2.175 271 G HA2 -0.290 3.677 3.960 0.011 0.000 0.244 271 G HA3 -0.290 3.677 3.960 0.011 0.000 0.244 271 G C 1.037 175.668 174.900 -0.449 0.000 0.982 271 G CA 0.447 45.392 45.100 -0.258 0.000 0.641 271 G HN 0.541 nan 8.290 nan 0.000 0.527 272 D N 0.269 120.566 120.400 -0.172 0.000 2.221 272 D HA -0.106 4.541 4.640 0.011 0.000 0.204 272 D C 2.330 178.606 176.300 -0.041 0.000 0.982 272 D CA 1.854 55.796 54.000 -0.098 0.000 0.857 272 D CB -0.352 40.460 40.800 0.020 0.000 0.934 272 D HN 0.738 nan 8.370 nan 0.000 0.475 273 W N 1.134 122.366 121.300 -0.113 0.000 2.331 273 W HA -0.176 4.488 4.660 0.006 0.000 0.291 273 W C 1.290 177.680 176.519 -0.216 0.000 1.214 273 W CA 0.563 57.766 57.345 -0.237 0.000 1.228 273 W CB -0.835 28.209 29.460 -0.693 0.000 1.135 273 W HN -0.014 nan 8.180 nan 0.000 0.537 274 K N 0.823 120.585 120.400 -1.063 0.000 2.281 274 K HA -0.150 4.176 4.320 0.011 0.000 0.203 274 K C 1.478 177.843 176.600 -0.393 0.000 1.046 274 K CA 1.488 57.224 56.287 -0.919 0.000 0.938 274 K CB -0.333 31.544 32.500 -1.039 0.000 0.737 274 K HN 0.146 nan 8.250 nan 0.000 0.458 275 N N -0.325 118.161 118.700 -0.357 0.000 2.521 275 N HA -0.062 4.685 4.740 0.011 0.000 0.188 275 N C 0.587 175.709 175.510 -0.648 0.000 1.146 275 N CA 1.018 53.771 53.050 -0.496 0.000 0.893 275 N CB 0.252 38.360 38.487 -0.631 0.000 0.975 275 N HN 0.365 nan 8.380 nan 0.000 0.451 276 Y N -1.432 118.902 120.300 0.057 0.000 2.652 276 Y HA 0.267 4.823 4.550 0.011 0.000 0.274 276 Y C 0.180 176.239 175.900 0.266 0.000 1.148 276 Y CA -0.660 57.532 58.100 0.153 0.000 1.219 276 Y CB 0.049 38.625 38.460 0.193 0.000 1.337 276 Y HN -0.207 nan 8.280 nan 0.000 0.490 277 F N 3.075 123.143 119.950 0.196 0.000 2.543 277 F HA 0.180 4.715 4.527 0.012 0.000 0.375 277 F C 1.196 177.027 175.800 0.051 0.000 1.075 277 F CA -1.046 57.032 58.000 0.131 0.000 1.225 277 F CB 0.039 39.208 39.000 0.283 0.000 1.099 277 F HN -0.067 nan 8.300 nan 0.000 0.561 278 T N -0.034 114.582 114.554 0.104 0.000 2.813 278 T HA 0.232 4.589 4.350 0.011 0.000 0.297 278 T C 1.329 176.068 174.700 0.066 0.000 1.036 278 T CA -0.857 61.269 62.100 0.044 0.000 1.044 278 T CB 0.981 69.836 68.868 -0.022 0.000 0.993 278 T HN 0.289 nan 8.240 nan 0.000 0.535 279 V N 1.718 121.659 119.914 0.045 0.000 2.407 279 V HA -0.131 3.996 4.120 0.011 0.000 0.248 279 V C 3.022 179.136 176.094 0.033 0.000 1.055 279 V CA 2.321 64.656 62.300 0.059 0.000 1.049 279 V CB -1.592 30.251 31.823 0.033 0.000 0.662 279 V HN 1.081 nan 8.190 nan 0.000 0.455 280 A N -1.022 121.791 122.820 -0.012 0.000 1.898 280 A HA -0.231 4.096 4.320 0.011 0.000 0.216 280 A C 2.275 179.795 177.584 -0.106 0.000 1.181 280 A CA 1.943 53.953 52.037 -0.045 0.000 0.620 280 A CB -0.623 18.344 19.000 -0.056 0.000 0.819 280 A HN 0.453 nan 8.150 nan 0.000 0.442 281 Q N -0.249 119.443 119.800 -0.179 0.000 2.135 281 Q HA -0.217 4.130 4.340 0.011 0.000 0.204 281 Q C 2.229 178.045 176.000 -0.308 0.000 0.981 281 Q CA 2.088 57.653 55.803 -0.397 0.000 0.856 281 Q CB -0.768 27.637 28.738 -0.555 0.000 0.902 281 Q HN 0.878 nan 8.270 nan 0.000 0.425 282 N N 0.048 118.720 118.700 -0.047 0.000 2.171 282 N HA -0.083 4.663 4.740 0.011 0.000 0.184 282 N C 1.650 177.251 175.510 0.152 0.000 1.021 282 N CA 1.829 54.980 53.050 0.167 0.000 0.854 282 N CB -0.148 38.546 38.487 0.346 0.000 0.994 282 N HN 0.552 nan 8.380 nan 0.000 0.426 283 E N 0.045 120.299 120.200 0.090 0.000 2.153 283 E HA -0.197 4.160 4.350 0.011 0.000 0.194 283 E C 1.609 178.262 176.600 0.088 0.000 0.988 283 E CA 0.775 57.227 56.400 0.088 0.000 0.811 283 E CB -0.060 29.672 29.700 0.052 0.000 0.746 283 E HN 0.534 nan 8.360 nan 0.000 0.466 284 E N 0.343 120.566 120.200 0.038 0.000 2.047 284 E HA -0.187 4.170 4.350 0.011 0.000 0.191 284 E C 1.840 178.532 176.600 0.154 0.000 0.987 284 E CA 0.630 57.052 56.400 0.037 0.000 0.799 284 E CB -0.108 29.534 29.700 -0.096 0.000 0.752 284 E HN 0.199 nan 8.360 nan 0.000 0.449 285 F N 1.890 121.871 119.950 0.052 0.000 2.095 285 F HA -0.255 4.279 4.527 0.011 0.000 0.298 285 F C 1.855 177.771 175.800 0.194 0.000 1.104 285 F CA 2.012 60.140 58.000 0.213 0.000 1.232 285 F CB -0.027 39.080 39.000 0.178 0.000 0.987 285 F HN 0.051 nan 8.300 nan 0.000 0.475 286 D N 0.180 120.833 120.400 0.421 0.000 2.144 286 D HA -0.144 4.503 4.640 0.011 0.000 0.200 286 D C 2.133 178.569 176.300 0.227 0.000 0.978 286 D CA 1.241 55.441 54.000 0.333 0.000 0.833 286 D CB -0.239 40.699 40.800 0.230 0.000 0.961 286 D HN 0.348 nan 8.370 nan 0.000 0.470 287 K N 0.355 120.846 120.400 0.152 0.000 2.097 287 K HA -0.096 4.231 4.320 0.011 0.000 0.205 287 K C 1.482 178.110 176.600 0.048 0.000 1.050 287 K CA 1.003 57.346 56.287 0.092 0.000 0.938 287 K CB 0.119 32.658 32.500 0.065 0.000 0.718 287 K HN 0.077 nan 8.250 nan 0.000 0.442 288 D N 0.114 120.523 120.400 0.014 0.000 2.103 288 D HA -0.157 4.490 4.640 0.011 0.000 0.199 288 D C 1.763 177.993 176.300 -0.117 0.000 0.978 288 D CA 0.958 54.903 54.000 -0.092 0.000 0.829 288 D CB -0.455 40.251 40.800 -0.156 0.000 0.981 288 D HN 0.140 nan 8.370 nan 0.000 0.464 289 Y N 1.750 121.938 120.300 -0.187 0.000 2.114 289 Y HA -0.296 4.261 4.550 0.012 0.000 0.282 289 Y C 2.518 178.465 175.900 0.078 0.000 1.165 289 Y CA 2.117 60.213 58.100 -0.007 0.000 1.148 289 Y CB -0.157 38.350 38.460 0.079 0.000 0.972 289 Y HN -0.045 nan 8.280 nan 0.000 0.504 290 Q N 0.399 120.335 119.800 0.228 0.000 2.014 290 Q HA -0.286 4.061 4.340 0.011 0.000 0.207 290 Q C 2.245 178.233 176.000 -0.021 0.000 0.993 290 Q CA 2.353 58.237 55.803 0.135 0.000 0.850 290 Q CB -0.181 28.647 28.738 0.151 0.000 0.916 290 Q HN 0.503 nan 8.270 nan 0.000 0.417 291 K N 0.398 120.772 120.400 -0.043 0.000 2.001 291 K HA -0.221 4.106 4.320 0.011 0.000 0.223 291 K C 2.001 178.507 176.600 -0.156 0.000 1.055 291 K CA 2.145 58.377 56.287 -0.091 0.000 0.965 291 K CB -0.194 32.244 32.500 -0.103 0.000 0.730 291 K HN 0.127 nan 8.250 nan 0.000 0.449 292 K N -0.301 119.942 120.400 -0.262 0.000 2.585 292 K HA -0.026 4.301 4.320 0.011 0.000 0.194 292 K C 0.120 176.583 176.600 -0.228 0.000 1.037 292 K CA 0.508 56.586 56.287 -0.350 0.000 0.964 292 K CB 0.131 32.167 32.500 -0.773 0.000 0.787 292 K HN 0.139 nan 8.250 nan 0.000 0.488 293 M N 0.396 119.864 119.600 -0.220 0.000 2.142 293 M HA 0.469 4.956 4.480 0.011 0.000 0.299 293 M C -0.854 175.403 176.300 -0.071 0.000 0.960 293 M CA -0.414 54.793 55.300 -0.155 0.000 0.920 293 M CB 1.613 34.020 32.600 -0.322 0.000 1.541 293 M HN -0.042 nan 8.290 nan 0.000 0.429 297 T N 0.610 115.224 114.554 0.099 0.000 3.380 297 T HA 0.380 4.737 4.350 0.011 0.000 0.250 297 T C 0.437 175.056 174.700 -0.135 0.000 1.082 297 T CA -0.114 62.034 62.100 0.079 0.000 0.968 297 T CB -0.689 68.305 68.868 0.209 0.000 1.027 297 T HN 0.595 nan 8.240 nan 0.000 0.575 298 L N 4.109 125.067 121.223 -0.441 0.000 2.361 298 L HA 0.457 4.804 4.340 0.011 0.000 0.278 298 L C 0.434 177.041 176.870 -0.439 0.000 1.113 298 L CA 0.289 54.607 54.840 -0.870 0.000 0.849 298 L CB 0.403 41.960 42.059 -0.837 0.000 1.155 298 L HN 0.539 nan 8.230 nan 0.000 0.452 299 T N 1.456 115.677 114.554 -0.556 0.000 2.908 299 T HA 0.748 5.104 4.350 0.011 0.000 0.290 299 T C -0.454 173.854 174.700 -0.654 0.000 1.034 299 T CA -0.602 61.296 62.100 -0.337 0.000 1.010 299 T CB 1.251 70.008 68.868 -0.186 0.000 1.068 299 T HN 0.200 nan 8.240 nan 0.000 0.481 300 F N -0.222 119.728 119.950 -0.000 0.000 2.603 300 F HA 0.619 5.152 4.527 0.010 0.000 0.317 300 F C 0.699 176.491 175.800 -0.013 0.000 1.066 300 F CA -1.333 56.675 58.000 0.014 0.000 0.941 300 F CB 2.120 41.212 39.000 0.153 0.000 1.291 300 F HN 0.399 nan 8.300 nan 0.000 0.472 301 R N 0.059 120.691 120.500 0.220 0.000 2.349 301 R HA 0.365 4.712 4.340 0.011 0.000 0.299 301 R C 0.315 176.729 176.300 0.190 0.000 1.027 301 R CA -0.041 56.156 56.100 0.161 0.000 0.958 301 R CB 1.152 31.531 30.300 0.131 0.000 1.047 301 R HN 0.829 nan 8.270 nan 0.000 0.468 302 T N -1.540 113.108 114.554 0.156 0.000 3.092 302 T HA 0.171 4.528 4.350 0.011 0.000 0.258 302 T C -0.005 174.876 174.700 0.301 0.000 1.031 302 T CA -0.278 61.952 62.100 0.216 0.000 0.925 302 T CB 0.080 69.040 68.868 0.153 0.000 1.036 302 T HN 0.684 nan 8.240 nan 0.000 0.544 303 E N 0.914 121.217 120.200 0.171 0.000 2.445 303 E HA 0.708 5.065 4.350 0.011 0.000 0.279 303 E C -1.014 175.638 176.600 0.086 0.000 1.018 303 E CA -1.368 55.090 56.400 0.097 0.000 0.816 303 E CB 1.898 31.623 29.700 0.041 0.000 1.356 303 E HN 0.375 nan 8.360 nan 0.000 0.462 304 I N 0.000 120.602 120.570 0.053 0.000 2.984 304 I HA 0.000 4.177 4.170 0.011 0.000 0.288 304 I CA 0.000 61.330 61.300 0.050 0.000 1.566 304 I CB 0.000 38.039 38.000 0.065 0.000 1.214 304 I HN 0.000 nan 8.210 nan 0.000 0.494