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 3iyu_1_O DATA FIRST_RESID 52 DATA SEQUENCE NYGINLPITG SMDTAYANST QEETFLTSTL cLYYPTEAAT EINDNSWKDT DATA SEQUENCE LSQLFLTKGW PTGSVYFKEY TDIASFSVDP QLYcDYNVVL MKYDATLQLD DATA SEQUENCE MSELADLILN EWLcNPMDIT LYYYQQTDEA NKWISMGSSc TIKVcPLNTQ DATA SEQUENCE TLGIGcLTTD TATFEEVATA EKLVITDVVD GVNHKLDVTT ATcTIRNcKK DATA SEQUENCE LGPRENVAVI QVGGSDVLDI TADPTTAPQT ERMMRINWKK WWQVFYTVVD DATA SEQUENCE YVNQIIQAMS KRSRSLNSAA FYYR 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.244 175.510 -0.444 0.000 1.280 52 N CA 0.000 52.887 53.050 -0.272 0.000 0.885 52 N CB 0.000 38.379 38.487 -0.181 0.000 1.341 53 Y N 0.501 120.798 120.300 -0.006 0.000 2.576 53 Y HA 0.272 4.822 4.550 0.000 0.000 0.282 53 Y C 1.902 177.803 175.900 0.002 0.000 1.139 53 Y CA 0.339 58.439 58.100 -0.000 0.000 1.265 53 Y CB -0.005 38.457 38.460 0.003 0.000 1.376 53 Y HN 0.631 nan 8.280 nan 0.000 0.511 54 G N 3.179 112.074 108.800 0.160 0.000 2.912 54 G HA2 -0.228 3.732 3.960 0.000 0.000 0.309 54 G HA3 -0.228 3.732 3.960 0.000 0.000 0.309 54 G C 0.482 175.402 174.900 0.034 0.000 0.286 54 G CA 0.308 45.450 45.100 0.071 0.000 1.199 54 G HN 0.598 nan 8.290 nan 0.000 0.193 55 I N 1.330 121.936 120.570 0.059 0.000 2.734 55 I HA 0.077 4.247 4.170 0.000 0.000 0.301 55 I C -0.238 175.851 176.117 -0.047 0.000 1.127 55 I CA -0.802 60.537 61.300 0.065 0.000 2.292 55 I CB -0.537 37.604 38.000 0.234 0.000 1.590 55 I HN 0.279 nan 8.210 nan 0.000 1.053 56 N N 7.292 125.963 118.700 -0.049 0.000 2.421 56 N HA 0.572 5.312 4.740 0.000 0.000 0.285 56 N C -0.921 174.568 175.510 -0.034 0.000 1.027 56 N CA -0.535 52.477 53.050 -0.062 0.000 0.918 56 N CB 2.515 40.960 38.487 -0.070 0.000 1.152 56 N HN 0.456 nan 8.380 nan 0.000 0.485 57 L N 1.902 123.108 121.223 -0.029 0.000 2.381 57 L HA 0.725 5.064 4.340 0.000 0.000 0.268 57 L C -2.302 174.552 176.870 -0.026 0.000 0.997 57 L CA -1.389 53.437 54.840 -0.023 0.000 0.818 57 L CB 1.915 43.969 42.059 -0.008 0.000 1.310 57 L HN 0.485 nan 8.230 nan 0.000 0.416 58 P HA 0.721 nan 4.420 nan 0.000 0.389 58 P C -1.816 175.466 177.300 -0.030 0.000 1.412 58 P CA -0.489 62.594 63.100 -0.028 0.000 1.454 58 P CB 2.351 34.033 31.700 -0.030 0.000 2.927 59 I N 0.068 120.621 120.570 -0.027 0.000 2.731 59 I HA 0.315 4.485 4.170 0.000 0.000 0.289 59 I C -1.149 174.952 176.117 -0.027 0.000 1.399 59 I CA -0.314 60.969 61.300 -0.029 0.000 1.048 59 I CB 2.784 40.766 38.000 -0.030 0.000 1.345 59 I HN 0.165 nan 8.210 nan 0.000 0.425 60 T N 3.520 118.057 114.554 -0.027 0.000 2.815 60 T HA 0.317 4.667 4.350 0.000 0.000 0.289 60 T C 0.492 175.176 174.700 -0.028 0.000 1.000 60 T CA -0.565 61.520 62.100 -0.025 0.000 0.958 60 T CB 1.510 70.364 68.868 -0.023 0.000 0.944 60 T HN 0.827 nan 8.240 nan 0.000 0.442 61 G N 3.223 112.006 108.800 -0.028 0.000 2.909 61 G HA2 0.277 4.237 3.960 0.000 0.000 0.269 61 G HA3 0.277 4.237 3.960 0.000 0.000 0.269 61 G C 0.514 175.395 174.900 -0.032 0.000 0.726 61 G CA -0.587 44.494 45.100 -0.031 0.000 2.082 61 G HN 0.711 nan 8.290 nan 0.000 0.588 62 S N 0.984 116.664 115.700 -0.035 0.000 2.545 62 S HA 0.396 4.866 4.470 0.000 0.000 0.275 62 S C 0.320 174.892 174.600 -0.048 0.000 1.299 62 S CA -0.826 57.354 58.200 -0.034 0.000 1.048 62 S CB 1.743 64.924 63.200 -0.031 0.000 0.938 62 S HN 0.238 nan 8.310 nan 0.000 0.496 63 M N 3.219 122.790 119.600 -0.047 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.736 176.991 176.300 -0.074 0.000 1.424 63 M CA -0.373 54.887 55.300 -0.067 0.000 1.561 63 M CB -0.762 31.810 32.600 -0.046 0.000 1.109 63 M HN 0.823 nan 8.290 nan 0.000 0.552 64 D N 1.043 121.390 120.400 -0.089 0.000 2.269 64 D HA -0.125 4.515 4.640 0.000 0.000 0.208 64 D C 0.691 176.931 176.300 -0.100 0.000 0.963 64 D CA 1.576 55.529 54.000 -0.078 0.000 0.864 64 D CB 0.340 41.097 40.800 -0.071 0.000 0.936 64 D HN 0.710 nan 8.370 nan 0.000 0.505 65 T N -1.418 113.022 114.554 -0.191 0.000 4.252 65 T HA -0.261 4.089 4.350 0.000 0.000 0.331 65 T C 0.187 174.687 174.700 -0.332 0.000 0.771 65 T CA 0.755 62.649 62.100 -0.344 0.000 1.939 65 T CB -1.998 66.794 68.868 -0.127 0.000 1.907 65 T HN 0.330 nan 8.240 nan 0.000 0.892 66 A N 1.665 124.347 122.820 -0.230 0.000 3.037 66 A HA 0.505 4.825 4.320 0.000 0.000 0.272 66 A C 0.196 177.726 177.584 -0.090 0.000 1.723 66 A CA -0.288 51.691 52.037 -0.096 0.000 1.413 66 A CB -0.660 18.307 19.000 -0.056 0.000 1.112 66 A HN 0.675 nan 8.150 nan 0.000 0.606 67 Y N 1.116 121.420 120.300 0.005 0.000 2.735 67 Y HA 0.109 4.659 4.550 -0.000 0.000 0.367 67 Y C 1.388 177.293 175.900 0.008 0.000 1.333 67 Y CA 0.644 58.748 58.100 0.007 0.000 1.861 67 Y CB -0.620 37.846 38.460 0.009 0.000 1.457 67 Y HN 0.675 nan 8.280 nan 0.000 0.457 68 A N 3.812 126.683 122.820 0.086 0.000 2.540 68 A HA 0.086 4.406 4.320 0.000 0.000 0.239 68 A C 0.390 178.015 177.584 0.068 0.000 1.061 68 A CA -0.506 51.566 52.037 0.057 0.000 0.758 68 A CB -0.101 18.916 19.000 0.028 0.000 0.991 68 A HN 0.767 nan 8.150 nan 0.000 0.502 69 N N 1.296 120.029 118.700 0.054 0.000 2.456 69 N HA 0.555 5.295 4.740 0.000 0.000 0.296 69 N C 0.209 175.744 175.510 0.042 0.000 1.102 69 N CA 0.184 53.265 53.050 0.052 0.000 0.924 69 N CB 1.594 40.111 38.487 0.049 0.000 1.186 69 N HN 1.091 nan 8.380 nan 0.000 0.492 70 S N 1.662 117.389 115.700 0.044 0.000 4.157 70 S HA -0.328 4.142 4.470 0.000 0.000 0.287 70 S C 0.633 175.252 174.600 0.032 0.000 1.865 70 S CA 3.093 61.319 58.200 0.043 0.000 4.248 70 S CB -2.027 61.200 63.200 0.045 0.000 0.203 70 S HN 1.575 nan 8.310 nan 0.000 0.454 71 T N 0.198 114.762 114.554 0.017 0.000 10.514 71 T HA -0.227 4.123 4.350 0.000 0.000 0.352 71 T C 0.981 175.649 174.700 -0.053 0.000 1.865 71 T CA 1.555 63.652 62.100 -0.004 0.000 3.075 71 T CB -1.563 67.310 68.868 0.008 0.000 2.118 71 T HN 0.795 nan 8.240 nan 0.000 0.636 72 Q N 0.951 120.715 119.800 -0.061 0.000 2.369 72 Q HA 0.069 4.409 4.340 0.000 0.000 0.206 72 Q C 1.967 177.870 176.000 -0.161 0.000 0.963 72 Q CA 1.223 56.904 55.803 -0.204 0.000 0.894 72 Q CB -0.057 28.630 28.738 -0.085 0.000 0.965 72 Q HN 0.660 nan 8.270 nan 0.000 0.475 73 E N 0.707 120.920 120.200 0.022 0.000 2.476 73 E HA -0.078 4.272 4.350 0.000 0.000 0.191 73 E C 0.681 177.288 176.600 0.012 0.000 1.064 73 E CA 0.087 56.543 56.400 0.093 0.000 0.866 73 E CB 0.363 30.113 29.700 0.084 0.000 0.952 73 E HN 0.375 nan 8.360 nan 0.000 0.492 74 E N -1.114 119.055 120.200 -0.052 0.000 2.332 74 E HA 0.027 4.377 4.350 0.000 0.000 0.202 74 E C 1.531 178.069 176.600 -0.102 0.000 0.877 74 E CA 0.448 56.820 56.400 -0.047 0.000 0.979 74 E CB 0.544 30.229 29.700 -0.025 0.000 0.969 74 E HN 0.080 nan 8.360 nan 0.000 0.495 75 T N 0.791 115.219 114.554 -0.209 0.000 2.904 75 T HA -0.031 4.319 4.350 0.000 0.000 0.267 75 T C 1.450 175.782 174.700 -0.613 0.000 1.059 75 T CA 0.766 62.666 62.100 -0.334 0.000 1.137 75 T CB -0.224 68.386 68.868 -0.429 0.000 0.879 75 T HN 0.089 nan 8.240 nan 0.000 0.467 76 F N 1.014 120.623 119.950 -0.569 0.000 2.134 76 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 76 F C 2.094 177.611 175.800 -0.472 0.000 1.097 76 F CA 0.738 58.261 58.000 -0.795 0.000 1.264 76 F CB -0.316 38.352 39.000 -0.552 0.000 1.001 76 F HN 0.086 nan 8.300 nan 0.000 0.479 77 L N -1.175 119.998 121.223 -0.083 0.000 2.068 77 L HA -0.117 4.223 4.340 0.000 0.000 0.204 77 L C 2.091 178.942 176.870 -0.032 0.000 1.076 77 L CA 1.415 56.230 54.840 -0.042 0.000 0.753 77 L CB -0.858 41.193 42.059 -0.015 0.000 0.910 77 L HN 0.023 nan 8.230 nan 0.000 0.439 78 T N -1.132 113.399 114.554 -0.037 0.000 3.037 78 T HA 0.061 4.411 4.350 0.000 0.000 0.251 78 T C 0.869 175.603 174.700 0.057 0.000 1.079 78 T CA 0.291 62.399 62.100 0.015 0.000 1.067 78 T CB 0.145 69.025 68.868 0.021 0.000 0.948 78 T HN 0.368 nan 8.240 nan 0.000 0.496 79 S N 1.693 117.418 115.700 0.043 0.000 2.718 79 S HA 0.650 5.120 4.470 0.000 0.000 0.300 79 S C -0.176 174.640 174.600 0.360 0.000 1.117 79 S CA -0.801 57.534 58.200 0.225 0.000 1.002 79 S CB 1.506 64.974 63.200 0.447 0.000 1.092 79 S HN 0.261 nan 8.310 nan 0.000 0.542 80 T N -0.295 114.540 114.554 0.468 0.000 2.856 80 T HA 0.674 5.024 4.350 0.000 0.000 0.283 80 T C -0.904 174.065 174.700 0.448 0.000 1.008 80 T CA -0.778 61.602 62.100 0.466 0.000 0.997 80 T CB 1.157 70.218 68.868 0.322 0.000 0.992 80 T HN 0.620 nan 8.240 nan 0.000 0.454 81 L N 2.089 123.439 121.223 0.212 0.000 2.349 81 L HA 0.686 5.026 4.340 0.000 0.000 0.278 81 L C -1.218 175.607 176.870 -0.075 0.000 0.996 81 L CA -0.739 54.040 54.840 -0.101 0.000 0.825 81 L CB 1.040 42.593 42.059 -0.843 0.000 1.243 81 L HN 0.989 nan 8.230 nan 0.000 0.412 82 c N 5.990 124.598 118.600 0.014 0.000 2.301 82 c HA 0.545 5.115 4.570 0.000 0.000 0.323 82 c C -0.052 173.990 174.090 -0.080 0.000 1.265 82 c CA -0.999 55.304 56.329 -0.043 0.000 1.503 82 c CB 0.489 43.052 42.510 0.090 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.294 121.223 -0.237 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.918 175.920 176.870 -0.053 0.000 1.044 83 L CA -0.301 54.530 54.840 -0.015 0.000 0.807 83 L CB 0.562 42.665 42.059 0.074 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.902 120.300 0.227 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.120 175.932 175.900 0.254 0.000 0.992 84 Y CA -0.688 57.506 58.100 0.155 0.000 1.121 84 Y CB 1.152 39.675 38.460 0.104 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.349 120.300 0.253 0.000 2.638 85 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 85 Y C -3.295 172.167 175.900 -0.731 0.000 1.084 85 Y CA -3.644 54.441 58.100 -0.027 0.000 1.068 85 Y CB 1.140 39.628 38.460 0.047 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.025 177.300 -0.402 0.000 1.259 86 P CA -0.195 62.304 63.100 -1.001 0.000 0.826 86 P CB 2.145 33.526 31.700 -0.532 0.000 1.064 87 T N 0.619 115.001 114.554 -0.286 0.000 2.622 87 T HA -0.181 4.169 4.350 0.000 0.000 0.266 87 T C 1.540 176.131 174.700 -0.181 0.000 1.047 87 T CA 1.774 63.790 62.100 -0.141 0.000 1.159 87 T CB -0.732 68.090 68.868 -0.076 0.000 0.863 87 T HN 0.548 nan 8.240 nan 0.000 0.422 88 E N 1.153 121.267 120.200 -0.144 0.000 2.169 88 E HA -0.245 4.105 4.350 0.000 0.000 0.202 88 E C 2.475 178.885 176.600 -0.317 0.000 1.016 88 E CA 1.119 57.457 56.400 -0.104 0.000 0.817 88 E CB -0.333 29.398 29.700 0.051 0.000 0.736 88 E HN 0.531 nan 8.360 nan 0.000 0.462 89 A N 1.519 123.904 122.820 -0.724 0.000 1.851 89 A HA -0.169 4.151 4.320 0.000 0.000 0.216 89 A C 2.437 179.362 177.584 -1.098 0.000 1.195 89 A CA 2.028 53.022 52.037 -1.740 0.000 0.622 89 A CB -0.816 16.991 19.000 -1.988 0.000 0.831 89 A HN 0.324 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.037 122.820 -0.820 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.505 177.584 -0.599 0.000 1.181 90 A CA 2.223 53.700 52.037 -0.934 0.000 0.620 90 A CB -1.324 17.405 19.000 -0.451 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.303 114.051 114.554 -0.333 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.781 176.388 174.700 -0.155 0.000 1.042 91 T CA 1.610 63.600 62.100 -0.183 0.000 1.140 91 T CB -0.246 68.568 68.868 -0.091 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.419 120.200 -0.155 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.525 176.600 -0.055 0.000 0.995 92 E CA 0.555 56.946 56.400 -0.014 0.000 0.836 92 E CB -0.156 29.658 29.700 0.191 0.000 0.763 92 E HN 0.518 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.031 120.570 -0.294 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.805 176.907 176.117 -0.024 0.000 1.142 93 I CA 0.379 61.497 61.300 -0.302 0.000 1.451 93 I CB -0.060 37.307 38.000 -1.055 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.414 120.044 118.700 -0.116 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.017 175.510 0.050 0.000 1.097 94 N CA 0.755 53.794 53.050 -0.019 0.000 0.710 94 N CB -0.907 37.594 38.487 0.023 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.483 176.903 176.300 0.200 0.000 1.041 95 D CA -0.516 53.583 54.000 0.165 0.000 0.861 95 D CB 0.670 41.641 40.800 0.285 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.022 118.700 0.120 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.230 175.510 0.025 0.000 1.078 96 N CA 0.378 53.473 53.050 0.075 0.000 0.902 96 N CB 0.389 38.894 38.487 0.030 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.192 115.700 0.051 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.966 174.600 -0.051 0.000 1.031 97 S CA -0.958 57.217 58.200 -0.043 0.000 1.014 97 S CB -0.712 62.477 63.200 -0.018 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.171 124.384 121.300 -0.145 0.000 2.358 98 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 98 W C 0.909 177.150 176.519 -0.464 0.000 1.208 98 W CA 0.964 58.181 57.345 -0.213 0.000 1.274 98 W CB -0.882 28.331 29.460 -0.412 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.038 120.400 -1.617 0.000 2.103 99 K HA -0.219 4.101 4.320 0.000 0.000 0.207 99 K C 1.719 177.735 176.600 -0.972 0.000 1.048 99 K CA 2.016 57.150 56.287 -1.920 0.000 0.930 99 K CB -0.567 30.854 32.500 -1.799 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.774 120.841 120.400 -0.555 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.870 176.300 -0.157 0.000 0.985 100 D CA 1.530 55.366 54.000 -0.275 0.000 0.826 100 D CB -0.154 40.534 40.800 -0.186 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.434 114.554 -0.108 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.817 174.700 -0.035 0.000 1.040 101 T CA 1.190 63.279 62.100 -0.019 0.000 1.156 101 T CB -0.485 68.437 68.868 0.090 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.075 121.223 -0.083 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.688 176.870 -0.001 0.000 1.089 102 L CA 0.986 55.758 54.840 -0.113 0.000 0.757 102 L CB -0.603 41.386 42.059 -0.117 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.897 114.859 115.700 0.094 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.934 176.643 174.600 0.180 0.000 1.026 103 S CA 0.903 59.250 58.200 0.245 0.000 0.981 103 S CB -0.095 63.183 63.200 0.129 0.000 0.818 103 S HN 0.431 nan 8.310 nan 0.000 0.472 104 Q N 0.961 120.805 119.800 0.074 0.000 2.119 104 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 104 Q C 2.209 178.250 176.000 0.068 0.000 0.972 104 Q CA 0.809 56.648 55.803 0.061 0.000 0.847 104 Q CB -0.597 28.154 28.738 0.022 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.596 120.642 121.223 0.024 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.118 179.008 176.870 0.033 0.000 1.103 105 L CA 0.816 55.645 54.840 -0.017 0.000 0.769 105 L CB -0.374 41.611 42.059 -0.123 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.321 119.673 119.950 0.072 0.000 2.502 106 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 106 F C 2.140 178.032 175.800 0.154 0.000 1.111 106 F CA 0.233 58.296 58.000 0.104 0.000 1.445 106 F CB 0.125 39.174 39.000 0.081 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.396 121.223 0.275 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.485 176.870 0.087 0.000 1.085 107 L CA 1.407 56.342 54.840 0.157 0.000 0.755 107 L CB -1.159 40.953 42.059 0.088 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.122 114.488 114.554 0.093 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.594 174.700 0.043 0.000 1.040 108 T CA 1.465 63.594 62.100 0.048 0.000 1.156 108 T CB 0.000 68.898 68.868 0.049 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.486 120.983 120.400 0.162 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 177.958 176.600 -0.009 0.000 1.035 109 K CA 0.767 57.199 56.287 0.243 0.000 0.982 109 K CB -0.322 32.468 32.500 0.483 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.765 109.428 108.800 -0.228 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 173.556 174.900 -0.633 0.000 1.027 110 G CA -0.500 44.030 45.100 -0.949 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.709 121.300 -0.062 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.683 174.852 176.519 0.026 0.000 1.024 111 W CA -2.651 54.741 57.345 0.079 0.000 1.270 111 W CB 1.418 30.889 29.460 0.017 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.108 178.475 177.300 0.110 0.000 1.186 112 P CA 0.880 64.036 63.100 0.093 0.000 0.767 112 P CB 1.075 32.809 31.700 0.056 0.000 0.820 113 T N 0.937 115.535 114.554 0.073 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.009 176.719 174.700 0.016 0.000 1.175 113 T CA 1.857 63.987 62.100 0.050 0.000 1.168 113 T CB -1.922 66.960 68.868 0.024 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.200 109.002 108.800 0.002 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.578 176.445 174.900 -0.056 0.000 1.151 114 G CA 0.839 45.910 45.100 -0.048 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.881 115.700 0.033 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.761 174.600 0.086 0.000 1.032 115 S CA 0.218 58.508 58.200 0.151 0.000 0.973 115 S CB 0.010 63.402 63.200 0.319 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.510 122.364 119.914 -0.100 0.000 2.465 116 V HA 0.399 4.519 4.120 0.000 0.000 0.279 116 V C -1.066 174.839 176.094 -0.315 0.000 1.045 116 V CA -0.544 61.606 62.300 -0.249 0.000 0.938 116 V CB 0.567 32.104 31.823 -0.477 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.873 124.011 120.300 -0.270 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.411 175.260 175.900 -0.381 0.000 1.033 117 Y CA -1.222 56.768 58.100 -0.182 0.000 1.094 117 Y CB 1.574 39.952 38.460 -0.137 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.075 123.030 119.950 0.009 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.412 175.800 -0.088 0.000 1.096 118 F CA -1.264 56.758 58.000 0.036 0.000 1.060 118 F CB 0.747 39.759 39.000 0.020 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 122.997 120.400 -0.225 0.000 2.213 119 K HA 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.165 176.600 -0.471 0.000 1.002 119 K CA -0.466 55.642 56.287 -0.299 0.000 0.868 119 K CB 1.195 33.486 32.500 -0.347 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.235 123.226 120.200 -0.349 0.000 1.993 120 E HA 0.081 4.431 4.350 0.000 0.000 0.271 120 E C -0.652 175.894 176.600 -0.089 0.000 1.008 120 E CA -0.602 55.550 56.400 -0.414 0.000 0.814 120 E CB 0.113 29.715 29.700 -0.164 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.161 120.417 120.300 -0.073 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.291 177.222 175.900 0.052 0.000 1.083 121 Y CA -0.780 57.367 58.100 0.080 0.000 1.206 121 Y CB 0.787 39.323 38.460 0.125 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.434 113.205 114.554 0.142 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.514 174.700 0.137 0.000 1.118 122 T CA 0.430 62.551 62.100 0.034 0.000 1.058 122 T CB -0.411 68.487 68.868 0.051 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.092 120.400 0.352 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.670 177.237 176.300 0.445 0.000 1.229 123 D CA -1.097 53.111 54.000 0.345 0.000 0.808 123 D CB 0.612 41.530 40.800 0.197 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.620 121.375 120.570 0.308 0.000 2.394 124 I HA -0.167 4.003 4.170 0.000 0.000 0.251 124 I C 2.396 178.602 176.117 0.149 0.000 1.136 124 I CA 1.466 62.868 61.300 0.171 0.000 1.425 124 I CB -0.260 37.816 38.000 0.127 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.193 122.705 122.820 0.130 0.000 1.872 125 A HA -0.195 4.125 4.320 0.000 0.000 0.214 125 A C 2.500 180.128 177.584 0.073 0.000 1.187 125 A CA 2.019 54.103 52.037 0.078 0.000 0.614 125 A CB -0.706 18.335 19.000 0.067 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.410 114.368 115.700 0.130 0.000 2.368 126 S HA -0.137 4.333 4.470 0.000 0.000 0.224 126 S C 1.794 176.465 174.600 0.119 0.000 1.029 126 S CA 1.475 59.745 58.200 0.117 0.000 0.988 126 S CB -0.550 62.740 63.200 0.151 0.000 0.838 126 S HN 0.589 nan 8.310 nan 0.000 0.462 127 F N 2.413 122.381 119.950 0.030 0.000 2.120 127 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 127 F C 2.425 178.154 175.800 -0.117 0.000 1.095 127 F CA 1.799 59.767 58.000 -0.053 0.000 1.249 127 F CB -0.959 37.862 39.000 -0.298 0.000 0.995 127 F HN 0.274 nan 8.300 nan 0.000 0.480 128 S N -0.483 115.084 115.700 -0.222 0.000 2.595 128 S HA -0.019 4.451 4.470 0.000 0.000 0.235 128 S C 1.431 175.867 174.600 -0.274 0.000 0.974 128 S CA 0.624 58.634 58.200 -0.315 0.000 0.942 128 S CB -0.815 62.309 63.200 -0.126 0.000 0.766 128 S HN 0.187 nan 8.310 nan 0.000 0.536 129 V N 1.445 121.226 119.914 -0.222 0.000 2.442 129 V HA 0.026 4.146 4.120 0.000 0.000 0.195 129 V C 1.968 177.950 176.094 -0.188 0.000 1.094 129 V CA 1.132 63.337 62.300 -0.159 0.000 1.202 129 V CB -0.655 31.119 31.823 -0.082 0.000 0.756 129 V HN 0.346 nan 8.190 nan 0.000 0.479 130 D N -0.051 120.257 120.400 -0.153 0.000 2.309 130 D HA -0.006 4.634 4.640 0.000 0.000 0.212 130 D C -1.681 174.490 176.300 -0.215 0.000 0.968 130 D CA 0.634 54.542 54.000 -0.152 0.000 0.882 130 D CB -1.385 39.352 40.800 -0.105 0.000 0.918 130 D HN 0.376 nan 8.370 nan 0.000 0.503 131 P HA -0.171 nan 4.420 nan 0.000 0.014 131 P C -0.725 176.393 177.300 -0.303 0.000 0.496 131 P CA 0.656 63.530 63.100 -0.378 0.000 1.035 131 P CB -0.943 30.544 31.700 -0.355 0.000 1.907 132 Q N 0.774 120.376 119.800 -0.330 0.000 2.819 132 Q HA 0.242 4.582 4.340 0.000 0.000 0.392 132 Q C 0.780 176.428 176.000 -0.586 0.000 1.088 132 Q CA -0.718 54.838 55.803 -0.412 0.000 1.062 132 Q CB 0.547 29.024 28.738 -0.436 0.000 1.369 132 Q HN 0.478 nan 8.270 nan 0.000 0.434 133 L N 1.437 122.461 121.223 -0.333 0.000 2.776 133 L HA -0.187 4.153 4.340 0.000 0.000 0.283 133 L C 0.678 177.469 176.870 -0.132 0.000 1.194 133 L CA 0.575 55.322 54.840 -0.156 0.000 0.947 133 L CB -0.112 41.887 42.059 -0.101 0.000 1.255 133 L HN 0.463 nan 8.230 nan 0.000 0.481 134 Y N 2.341 122.735 120.300 0.156 0.000 2.347 134 Y HA -0.024 4.526 4.550 -0.000 0.000 0.294 134 Y C 1.577 177.453 175.900 -0.040 0.000 1.117 134 Y CA 0.081 58.196 58.100 0.025 0.000 1.184 134 Y CB -0.004 38.435 38.460 -0.036 0.000 1.047 134 Y HN 0.723 nan 8.280 nan 0.000 0.546 135 c N -0.830 117.872 118.600 0.171 0.000 2.407 135 c HA 0.379 4.949 4.570 0.000 0.000 0.366 135 c C 1.472 175.615 174.090 0.088 0.000 1.213 135 c CA -1.127 55.253 56.329 0.084 0.000 2.011 135 c CB 1.334 43.898 42.510 0.090 0.000 2.306 135 c HN 0.343 nan 8.230 nan 0.000 0.527 136 D N 0.161 120.611 120.400 0.083 0.000 2.126 136 D HA -0.096 4.544 4.640 0.000 0.000 0.190 136 D C -0.025 176.174 176.300 -0.168 0.000 1.001 136 D CA 2.138 56.122 54.000 -0.026 0.000 0.841 136 D CB -0.294 40.550 40.800 0.072 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.349 120.720 120.300 0.118 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.275 176.246 175.900 0.119 0.000 0.965 137 Y CA -0.779 57.386 58.100 0.109 0.000 1.108 137 Y CB 1.185 39.713 38.460 0.114 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.559 121.418 118.700 0.265 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.657 174.015 175.510 0.271 0.000 0.995 138 N CA -0.495 52.746 53.050 0.318 0.000 0.903 138 N CB 3.009 41.663 38.487 0.279 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.851 122.943 119.914 0.296 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.830 175.447 176.094 0.305 0.000 1.018 139 V CA -0.581 61.859 62.300 0.232 0.000 0.842 139 V CB 1.460 33.382 31.823 0.165 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.334 128.395 119.914 0.245 0.000 2.394 140 V HA 0.565 4.685 4.120 0.000 0.000 0.282 140 V C -0.569 175.634 176.094 0.181 0.000 1.031 140 V CA -0.576 61.858 62.300 0.223 0.000 0.881 140 V CB 1.576 33.431 31.823 0.054 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 7.830 129.208 121.223 0.258 0.000 2.265 141 L HA 0.524 4.864 4.340 0.000 0.000 0.288 141 L C 0.115 177.195 176.870 0.350 0.000 1.058 141 L CA 0.542 55.556 54.840 0.290 0.000 0.809 141 L CB 1.124 43.386 42.059 0.338 0.000 1.179 141 L HN 0.619 nan 8.230 nan 0.000 0.429 142 M N 4.110 123.875 119.600 0.274 0.000 2.125 142 M HA 0.291 4.771 4.480 0.000 0.000 0.321 142 M C -0.193 176.280 176.300 0.288 0.000 0.983 142 M CA -0.549 54.911 55.300 0.267 0.000 0.934 142 M CB 1.219 33.900 32.600 0.135 0.000 1.542 142 M HN 0.385 nan 8.290 nan 0.000 0.424 143 K N 3.872 124.487 120.400 0.358 0.000 2.312 143 K HA 0.123 4.443 4.320 0.000 0.000 0.287 143 K C -0.936 175.791 176.600 0.211 0.000 1.062 143 K CA -0.210 56.244 56.287 0.277 0.000 0.934 143 K CB 0.649 33.374 32.500 0.376 0.000 1.027 143 K HN 0.716 nan 8.250 nan 0.000 0.478 144 Y N 5.008 125.305 120.300 -0.005 0.000 2.754 144 Y HA -0.076 4.474 4.550 0.000 0.000 0.349 144 Y C -0.771 175.105 175.900 -0.042 0.000 1.179 144 Y CA -0.469 57.618 58.100 -0.022 0.000 1.538 144 Y CB 0.359 38.793 38.460 -0.044 0.000 1.200 144 Y HN 0.449 nan 8.280 nan 0.000 0.522 145 D N 6.090 126.811 120.400 0.534 0.000 2.414 145 D HA 0.250 4.890 4.640 0.000 0.000 0.232 145 D C 0.578 177.083 176.300 0.341 0.000 1.070 145 D CA -0.107 54.104 54.000 0.351 0.000 0.839 145 D CB 1.917 42.823 40.800 0.176 0.000 1.079 145 D HN 0.760 nan 8.370 nan 0.000 0.521 146 A N 1.810 124.977 122.820 0.577 0.000 2.066 146 A HA -0.093 4.227 4.320 0.000 0.000 0.218 146 A C 1.860 179.500 177.584 0.095 0.000 1.157 146 A CA 1.129 53.359 52.037 0.321 0.000 0.670 146 A CB -0.082 19.228 19.000 0.516 0.000 0.804 146 A HN 0.462 nan 8.150 nan 0.000 0.453 147 T N -0.047 114.567 114.554 0.101 0.000 3.043 147 T HA 0.137 4.487 4.350 0.000 0.000 0.263 147 T C 1.253 175.974 174.700 0.035 0.000 1.094 147 T CA 0.633 62.766 62.100 0.055 0.000 1.127 147 T CB -0.157 68.743 68.868 0.055 0.000 0.905 147 T HN 0.362 nan 8.240 nan 0.000 0.490 148 L N 1.262 122.510 121.223 0.041 0.000 2.629 148 L HA 0.224 4.564 4.340 0.000 0.000 0.230 148 L C 2.460 179.331 176.870 0.001 0.000 1.151 148 L CA 0.038 54.898 54.840 0.032 0.000 0.924 148 L CB -0.422 41.672 42.059 0.059 0.000 1.137 148 L HN 0.259 nan 8.230 nan 0.000 0.457 149 Q N 1.092 120.868 119.800 -0.039 0.000 2.047 149 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 149 Q C 2.176 178.151 176.000 -0.041 0.000 1.005 149 Q CA 2.203 57.959 55.803 -0.079 0.000 0.866 149 Q CB -0.126 28.542 28.738 -0.116 0.000 0.938 149 Q HN 0.482 nan 8.270 nan 0.000 0.414 150 L N 1.210 122.419 121.223 -0.024 0.000 2.201 150 L HA -0.149 4.191 4.340 0.000 0.000 0.212 150 L C 1.501 178.368 176.870 -0.004 0.000 1.105 150 L CA 1.752 56.585 54.840 -0.012 0.000 0.775 150 L CB -0.332 41.723 42.059 -0.006 0.000 0.913 150 L HN 0.204 nan 8.230 nan 0.000 0.440 151 D N -0.766 119.635 120.400 0.002 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.525 176.300 0.012 0.000 0.978 151 D CA 1.607 55.612 54.000 0.010 0.000 0.833 151 D CB -0.137 40.678 40.800 0.025 0.000 0.961 151 D HN 0.404 nan 8.370 nan 0.000 0.470 152 M N 0.513 120.121 119.600 0.014 0.000 2.132 152 M HA -0.110 4.370 4.480 0.000 0.000 0.263 152 M C 2.285 178.593 176.300 0.013 0.000 1.065 152 M CA 1.037 56.348 55.300 0.019 0.000 1.122 152 M CB -0.187 32.418 32.600 0.007 0.000 1.365 152 M HN -0.093 nan 8.290 nan 0.000 0.411 153 S N 0.310 116.011 115.700 0.002 0.000 2.356 153 S HA -0.107 4.363 4.470 0.000 0.000 0.223 153 S C 1.759 176.368 174.600 0.015 0.000 1.032 153 S CA 1.060 59.264 58.200 0.007 0.000 1.005 153 S CB -0.372 62.828 63.200 -0.001 0.000 0.867 153 S HN 0.416 nan 8.310 nan 0.000 0.449 154 E N 1.107 121.308 120.200 0.001 0.000 2.106 154 E HA -0.038 4.312 4.350 0.000 0.000 0.192 154 E C 2.095 178.675 176.600 -0.033 0.000 0.984 154 E CA 0.545 56.934 56.400 -0.017 0.000 0.806 154 E CB -0.491 29.189 29.700 -0.033 0.000 0.750 154 E HN 0.356 nan 8.360 nan 0.000 0.458 155 L N 0.787 121.996 121.223 -0.023 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.053 176.870 0.004 0.000 1.086 155 L CA 1.669 56.487 54.840 -0.035 0.000 0.760 155 L CB -0.560 41.508 42.059 0.014 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.071 122.820 0.038 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.743 177.584 0.081 0.000 1.190 156 A CA 1.791 53.863 52.037 0.059 0.000 0.617 156 A CB -1.045 17.986 19.000 0.051 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.153 120.400 0.095 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.242 176.300 0.349 0.000 0.992 157 D CA 1.248 55.361 54.000 0.189 0.000 0.854 157 D CB -0.168 40.739 40.800 0.179 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.813 121.223 0.166 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.538 179.507 176.870 0.165 0.000 1.076 158 L CA 0.447 55.358 54.840 0.119 0.000 0.761 158 L CB -0.155 41.789 42.059 -0.192 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.291 120.570 0.051 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.443 176.117 0.063 0.000 1.084 159 I CA 1.223 62.537 61.300 0.025 0.000 1.365 159 I CB -0.175 37.826 38.000 0.002 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.287 121.555 121.223 0.075 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.414 177.303 176.870 0.031 0.000 1.133 160 L CA 1.037 55.910 54.840 0.055 0.000 0.798 160 L CB -0.699 41.392 42.059 0.053 0.000 0.922 160 L HN 0.354 nan 8.230 nan 0.000 0.445 161 N N -1.031 117.702 118.700 0.055 0.000 2.402 161 N HA 0.243 4.983 4.740 0.000 0.000 0.294 161 N C -0.684 174.763 175.510 -0.106 0.000 1.203 161 N CA -0.709 52.289 53.050 -0.086 0.000 0.838 161 N CB 1.443 39.784 38.487 -0.243 0.000 1.306 161 N HN -0.127 nan 8.380 nan 0.000 0.510 162 E N 0.739 120.784 120.200 -0.259 0.000 2.130 162 E HA 0.239 4.589 4.350 0.000 0.000 0.284 162 E C -1.759 174.631 176.600 -0.350 0.000 1.018 162 E CA -0.309 55.980 56.400 -0.185 0.000 0.817 162 E CB 0.411 30.037 29.700 -0.124 0.000 1.078 162 E HN 0.316 nan 8.360 nan 0.000 0.396 163 W N 4.178 125.439 121.300 -0.065 0.000 2.627 163 W HA 0.542 5.202 4.660 0.000 0.000 0.339 163 W C -1.064 175.396 176.519 -0.099 0.000 1.058 163 W CA -1.037 56.262 57.345 -0.077 0.000 1.223 163 W CB 1.364 30.778 29.460 -0.075 0.000 1.389 163 W HN 0.388 nan 8.180 nan 0.000 0.541 164 L N 3.757 125.081 121.223 0.168 0.000 2.376 164 L HA 0.708 5.048 4.340 0.000 0.000 0.275 164 L C -1.055 175.852 176.870 0.061 0.000 0.987 164 L CA -0.361 54.486 54.840 0.012 0.000 0.828 164 L CB 0.739 42.719 42.059 -0.133 0.000 1.249 164 L HN 0.537 nan 8.230 nan 0.000 0.409 165 c N 2.942 121.546 118.600 0.007 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.536 174.090 -0.056 0.000 1.251 165 c CA -1.007 55.312 56.329 -0.017 0.000 1.593 165 c CB 2.096 44.584 42.510 -0.037 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.844 118.700 -0.069 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.356 175.510 -0.106 0.000 1.262 166 N CA -0.870 52.129 53.050 -0.085 0.000 0.773 166 N CB 2.076 40.511 38.487 -0.087 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.407 nan 4.420 nan 0.000 0.286 167 P C -0.984 176.229 177.300 -0.145 0.000 1.261 167 P CA -0.280 62.751 63.100 -0.115 0.000 0.821 167 P CB 1.282 32.932 31.700 -0.082 0.000 1.013 168 M N 1.582 121.076 119.600 -0.176 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.043 176.234 176.300 -0.038 0.000 1.092 168 M CA -0.394 54.783 55.300 -0.205 0.000 0.961 168 M CB 1.910 34.193 32.600 -0.530 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.583 124.032 120.400 0.081 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.807 177.227 176.300 0.199 0.000 1.101 169 D CA -0.132 53.944 54.000 0.127 0.000 0.906 169 D CB 0.611 41.504 40.800 0.155 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.420 122.087 120.570 0.162 0.000 2.315 170 I HA -0.296 3.874 4.170 0.000 0.000 0.251 170 I C 2.063 178.203 176.117 0.038 0.000 1.125 170 I CA 0.933 62.300 61.300 0.113 0.000 1.392 170 I CB -0.079 37.959 38.000 0.063 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.799 114.554 0.038 0.000 2.614 171 T HA -0.080 4.270 4.350 0.000 0.000 0.263 171 T C 1.703 176.383 174.700 -0.033 0.000 1.055 171 T CA 1.101 63.202 62.100 0.001 0.000 1.162 171 T CB -0.102 68.768 68.868 0.004 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.912 120.295 121.223 -0.026 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.423 176.124 176.870 -0.538 0.000 1.123 172 L CA 0.816 55.497 54.840 -0.264 0.000 0.856 172 L CB -0.995 40.931 42.059 -0.223 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.890 119.432 120.300 0.037 0.000 2.399 173 Y HA 0.328 4.878 4.550 0.000 0.000 0.327 173 Y C -0.304 175.563 175.900 -0.056 0.000 1.111 173 Y CA -1.712 56.391 58.100 0.005 0.000 1.047 173 Y CB 1.066 39.522 38.460 -0.006 0.000 1.259 173 Y HN 0.051 nan 8.280 nan 0.000 0.434 174 Y N 2.421 122.715 120.300 -0.010 0.000 2.327 174 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 174 Y C -0.812 175.006 175.900 -0.137 0.000 1.035 174 Y CA -1.571 56.404 58.100 -0.208 0.000 1.165 174 Y CB 0.153 38.547 38.460 -0.110 0.000 1.181 174 Y HN 0.508 nan 8.280 nan 0.000 0.494 175 Y N 1.274 121.604 120.300 0.050 0.000 2.534 175 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 175 Y C -0.358 175.648 175.900 0.178 0.000 1.279 175 Y CA -1.563 56.548 58.100 0.019 0.000 1.436 175 Y CB 0.597 39.044 38.460 -0.021 0.000 1.573 175 Y HN 0.656 nan 8.280 nan 0.000 0.567 176 Q N -0.740 119.309 119.800 0.414 0.000 2.353 176 Q HA 0.436 4.776 4.340 0.000 0.000 0.275 176 Q C -1.996 174.116 176.000 0.187 0.000 1.029 176 Q CA -1.030 54.895 55.803 0.203 0.000 0.848 176 Q CB 2.089 30.852 28.738 0.042 0.000 1.390 176 Q HN 0.728 nan 8.270 nan 0.000 0.401 177 Q N 0.927 120.713 119.800 -0.023 0.000 2.230 177 Q HA 0.364 4.704 4.340 0.000 0.000 0.248 177 Q C -0.082 175.885 176.000 -0.056 0.000 0.915 177 Q CA -0.060 55.693 55.803 -0.084 0.000 0.900 177 Q CB 1.700 30.249 28.738 -0.315 0.000 1.229 177 Q HN 0.832 nan 8.270 nan 0.000 0.439 178 T N -0.304 114.230 114.554 -0.033 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.744 174.700 -0.036 0.000 1.020 178 T CA 0.652 62.736 62.100 -0.027 0.000 1.145 178 T CB 0.188 69.048 68.868 -0.014 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.909 120.400 -0.041 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.446 176.718 176.300 -0.048 0.000 1.102 179 D CA -0.575 53.401 54.000 -0.040 0.000 1.108 179 D CB 1.141 41.921 40.800 -0.034 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.601 119.573 120.200 -0.043 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.618 177.191 176.600 -0.044 0.000 1.072 180 E CA 0.667 57.041 56.400 -0.043 0.000 0.883 180 E CB -0.160 29.518 29.700 -0.037 0.000 0.818 180 E HN 0.434 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.493 122.820 -0.047 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.313 177.888 177.584 -0.014 0.000 1.221 181 A CA -0.461 51.544 52.037 -0.055 0.000 0.946 181 A CB 0.265 19.213 19.000 -0.086 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.257 118.700 -0.014 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.987 174.504 175.510 -0.031 0.000 0.982 182 N CA 0.088 53.142 53.050 0.007 0.000 0.941 182 N CB 0.497 38.974 38.487 -0.017 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.388 120.400 0.067 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.833 175.821 176.600 0.090 0.000 0.973 183 K CA -0.512 55.770 56.287 -0.009 0.000 0.828 183 K CB 1.588 34.168 32.500 0.133 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.825 124.111 121.300 -0.024 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.430 176.519 -0.127 0.000 1.019 184 W CA -0.958 56.339 57.345 -0.079 0.000 1.403 184 W CB -0.310 29.131 29.460 -0.032 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.923 120.570 -0.008 0.000 2.297 185 I HA 0.147 4.317 4.170 0.000 0.000 0.291 185 I C 0.428 176.473 176.117 -0.119 0.000 1.033 185 I CA -0.094 61.110 61.300 -0.160 0.000 1.253 185 I CB 0.434 38.183 38.000 -0.418 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.840 123.495 115.700 -0.075 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.096 174.600 -0.078 0.000 1.083 186 S CA -0.869 57.292 58.200 -0.065 0.000 1.025 186 S CB 2.401 65.591 63.200 -0.017 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.678 120.230 119.600 -0.079 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.565 176.300 -0.060 0.000 1.185 187 M CA -0.317 54.937 55.300 -0.076 0.000 0.912 187 M CB 1.492 34.025 32.600 -0.111 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.138 109.911 108.800 -0.045 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.508 174.900 -0.017 0.000 1.271 188 G CA 0.027 45.108 45.100 -0.032 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.056 115.700 -0.010 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.300 175.901 174.600 0.001 0.000 1.037 189 S CA 2.004 60.204 58.200 -0.001 0.000 1.060 189 S CB -0.319 62.881 63.200 -0.001 0.000 0.974 189 S HN 1.419 nan 8.310 nan 0.000 0.427 190 S N -0.531 115.168 115.700 -0.002 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.554 174.600 -0.001 0.000 1.161 190 S CA -0.667 57.534 58.200 0.001 0.000 1.113 190 S CB 0.853 64.054 63.200 0.002 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.068 123.668 118.600 -0.000 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.280 174.378 174.090 0.012 0.000 1.183 191 c CA 0.017 56.347 56.329 0.002 0.000 1.692 191 c CB -0.975 41.533 42.510 -0.002 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.015 121.577 114.554 0.013 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.350 174.700 0.031 0.000 1.040 192 T CA -0.059 62.053 62.100 0.020 0.000 0.977 192 T CB 0.326 69.200 68.868 0.009 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.447 124.051 120.570 0.057 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.195 176.381 176.117 0.114 0.000 0.994 193 I CA -0.793 60.560 61.300 0.089 0.000 1.191 193 I CB 1.275 39.352 38.000 0.128 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.872 120.400 0.130 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.710 176.600 0.319 0.000 0.944 194 K CA -0.765 55.640 56.287 0.196 0.000 0.823 194 K CB 3.027 35.626 32.500 0.165 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.323 121.395 119.914 0.263 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.873 176.094 -0.194 0.000 1.084 195 V CA -0.811 61.578 62.300 0.149 0.000 0.963 195 V CB 1.992 33.891 31.823 0.127 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.544 124.895 118.600 -0.416 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.761 171.084 174.090 -0.409 0.000 1.058 196 c CA -1.866 54.048 56.329 -0.691 0.000 1.368 196 c CB 1.124 42.751 42.510 -1.472 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.296 177.300 -0.073 0.000 1.205 197 P CA 0.532 63.510 63.100 -0.204 0.000 0.765 197 P CB 0.719 32.276 31.700 -0.239 0.000 0.828 198 L N 3.528 124.786 121.223 0.058 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.342 178.221 176.870 0.016 0.000 1.024 198 L CA -0.947 53.865 54.840 -0.046 0.000 0.810 198 L CB 1.116 43.072 42.059 -0.173 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.580 118.700 -0.021 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.096 175.510 0.021 0.000 1.263 199 N CA -0.164 52.889 53.050 0.006 0.000 0.959 199 N CB 0.660 39.140 38.487 -0.012 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.583 111.990 114.554 0.031 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.545 175.267 174.700 0.037 0.000 1.158 200 T CA 0.537 62.665 62.100 0.046 0.000 1.000 200 T CB -0.274 68.618 68.868 0.039 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.637 119.800 0.012 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.434 176.000 -0.029 0.000 0.803 201 Q CA 0.278 56.081 55.803 -0.001 0.000 0.967 201 Q CB 0.753 29.483 28.738 -0.013 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 114.997 114.554 -0.077 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.367 174.207 174.700 -0.211 0.000 1.495 202 T CA 0.234 62.197 62.100 -0.229 0.000 2.723 202 T CB -1.302 67.474 68.868 -0.155 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.119 122.256 121.223 -0.143 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.031 176.870 -0.132 0.000 1.022 203 L CA -0.073 54.696 54.840 -0.118 0.000 0.812 203 L CB 0.866 42.881 42.059 -0.072 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.698 110.418 108.800 -0.134 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.568 174.261 174.900 -0.118 0.000 1.216 204 G CA -0.155 44.850 45.100 -0.158 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.803 121.296 120.570 -0.130 0.000 2.563 205 I HA 0.479 4.649 4.170 0.000 0.000 0.276 205 I C 0.822 176.876 176.117 -0.106 0.000 1.074 205 I CA 0.445 61.690 61.300 -0.093 0.000 1.124 205 I CB 0.457 38.416 38.000 -0.068 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.534 108.800 -0.087 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.095 174.746 174.900 -0.099 0.000 0.984 206 G CA -0.040 45.012 45.100 -0.080 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.533 116.993 118.600 -0.123 0.000 3.312 207 c HA 0.769 5.339 4.570 0.000 0.000 0.332 207 c C -0.342 173.682 174.090 -0.110 0.000 1.340 207 c CA -1.665 54.581 56.329 -0.140 0.000 1.265 207 c CB 1.234 43.552 42.510 -0.319 0.000 1.563 207 c HN 0.536 nan 8.230 nan 0.000 0.471 208 L N 2.428 123.629 121.223 -0.036 0.000 2.276 208 L HA 0.390 4.730 4.340 0.000 0.000 0.286 208 L C 1.607 178.519 176.870 0.070 0.000 1.024 208 L CA -0.083 54.759 54.840 0.002 0.000 0.826 208 L CB 1.844 43.918 42.059 0.025 0.000 1.211 208 L HN 1.044 nan 8.230 nan 0.000 0.422 209 T N -2.727 111.827 114.554 0.000 0.000 3.093 209 T HA -0.151 4.199 4.350 0.000 0.000 0.270 209 T C 1.304 176.091 174.700 0.145 0.000 1.170 209 T CA 1.500 63.639 62.100 0.065 0.000 1.072 209 T CB -0.377 68.460 68.868 -0.051 0.000 0.863 209 T HN 0.636 nan 8.240 nan 0.000 0.562 210 T N 0.527 115.146 114.554 0.108 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.359 175.090 174.700 0.051 0.000 1.040 210 T CA 0.247 62.382 62.100 0.060 0.000 1.133 210 T CB 0.063 68.945 68.868 0.024 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.899 122.356 120.400 0.094 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.393 176.300 0.068 0.000 1.088 211 D CA -0.253 53.772 54.000 0.040 0.000 0.854 211 D CB 1.461 42.282 40.800 0.035 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.062 114.554 -0.215 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.493 176.122 174.700 -0.118 0.000 1.164 212 T CA 0.632 62.384 62.100 -0.580 0.000 1.075 212 T CB -0.007 68.397 68.868 -0.773 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.546 122.820 0.000 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.024 177.584 0.097 0.000 1.161 213 A CA 0.987 53.043 52.037 0.031 0.000 0.782 213 A CB -0.635 18.372 19.000 0.011 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.063 110.607 114.554 0.193 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.131 174.700 0.202 0.000 1.035 214 T CA -0.459 61.738 62.100 0.162 0.000 0.941 214 T CB -0.415 68.520 68.868 0.112 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.882 119.950 -0.028 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.642 175.800 -0.024 0.000 1.256 215 F CA -0.985 56.997 58.000 -0.030 0.000 1.275 215 F CB 0.385 39.370 39.000 -0.025 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.719 120.983 120.200 0.107 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.885 175.770 176.600 0.091 0.000 0.900 216 E CA -0.563 55.869 56.400 0.054 0.000 0.755 216 E CB 1.237 30.925 29.700 -0.021 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.175 120.200 0.080 0.000 2.290 217 E HA 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.169 176.600 0.063 0.000 1.035 217 E CA -0.189 56.257 56.400 0.076 0.000 0.873 217 E CB 0.662 30.396 29.700 0.056 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.349 121.309 119.914 0.077 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.023 176.094 0.066 0.000 1.442 218 V CA 0.209 62.551 62.300 0.071 0.000 1.097 218 V CB 0.250 32.129 31.823 0.094 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.559 122.820 0.060 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.231 177.584 0.038 0.000 1.044 219 A CA -0.015 52.051 52.037 0.048 0.000 0.911 219 A CB 0.796 19.830 19.000 0.057 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.863 114.554 0.028 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.251 174.700 0.018 0.000 1.239 220 T CA 0.737 62.851 62.100 0.022 0.000 1.071 220 T CB 0.640 69.520 68.868 0.020 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.423 122.820 0.016 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.974 177.584 0.013 0.000 1.467 221 A CA 0.343 52.387 52.037 0.012 0.000 0.731 221 A CB -1.354 17.652 19.000 0.011 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.659 119.548 120.200 0.011 0.000 2.254 222 E HA 0.504 4.854 4.350 0.000 0.000 0.261 222 E C 0.757 177.358 176.600 0.001 0.000 1.051 222 E CA -0.624 55.781 56.400 0.008 0.000 0.902 222 E CB 0.607 30.311 29.700 0.007 0.000 1.168 222 E HN 0.408 nan 8.360 nan 0.000 0.423 223 K N -0.229 120.170 120.400 -0.001 0.000 2.352 223 K HA 0.211 4.531 4.320 0.000 0.000 0.194 223 K C 0.016 176.595 176.600 -0.034 0.000 1.038 223 K CA 0.084 56.366 56.287 -0.009 0.000 1.023 223 K CB 0.451 32.954 32.500 0.006 0.000 0.840 223 K HN 0.138 nan 8.250 nan 0.000 0.519 224 L N -0.034 121.166 121.223 -0.038 0.000 2.588 224 L HA 0.428 4.768 4.340 0.000 0.000 0.263 224 L C -1.993 174.846 176.870 -0.053 0.000 0.935 224 L CA -0.627 54.172 54.840 -0.068 0.000 0.891 224 L CB 2.233 44.239 42.059 -0.089 0.000 1.318 224 L HN -0.260 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.186 119.914 -0.060 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.494 175.573 176.094 -0.045 0.000 1.071 225 V CA -0.331 61.949 62.300 -0.032 0.000 0.894 225 V CB 2.093 33.919 31.823 0.006 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.839 120.570 -0.042 0.000 2.347 226 I HA 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.306 176.429 176.117 0.010 0.000 1.058 226 I CA -0.089 61.182 61.300 -0.049 0.000 1.202 226 I CB 1.501 39.457 38.000 -0.073 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.065 114.554 0.064 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.321 174.344 174.700 -0.059 0.000 0.995 227 T CA -0.517 61.630 62.100 0.077 0.000 1.092 227 T CB 1.592 70.611 68.868 0.252 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.012 122.358 120.400 -0.089 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.956 175.246 176.300 -0.164 0.000 1.168 228 D CA -0.450 53.444 54.000 -0.177 0.000 0.870 228 D CB 1.915 42.662 40.800 -0.089 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.386 119.914 -0.267 0.000 3.046 229 V HA 0.373 4.493 4.120 0.000 0.000 0.316 229 V C 0.513 176.569 176.094 -0.064 0.000 1.104 229 V CA -1.113 61.135 62.300 -0.088 0.000 1.006 229 V CB 1.773 33.633 31.823 0.063 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.345 122.286 119.914 0.046 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.522 176.600 176.094 -0.026 0.000 1.004 230 V CA 0.405 62.716 62.300 0.019 0.000 1.150 230 V CB -0.648 31.210 31.823 0.059 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.640 125.006 120.400 -0.056 0.000 2.525 231 D HA 0.191 4.831 4.640 0.000 0.000 0.235 231 D C 1.161 177.436 176.300 -0.042 0.000 1.137 231 D CA 1.622 55.581 54.000 -0.069 0.000 0.868 231 D CB 1.009 41.775 40.800 -0.056 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.863 108.800 -0.048 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.695 174.900 -0.005 0.000 1.062 232 G CA 0.002 45.090 45.100 -0.020 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.285 120.174 119.914 -0.042 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.917 176.094 -0.084 0.000 1.084 233 V CA -1.602 60.703 62.300 0.008 0.000 0.905 233 V CB 1.925 33.829 31.823 0.134 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.351 121.135 118.700 0.141 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.074 175.510 0.464 0.000 1.168 234 N CA -0.088 53.139 53.050 0.294 0.000 0.979 234 N CB 0.784 39.687 38.487 0.693 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.162 119.070 0.355 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.906 175.328 0.052 0.000 1.074 235 H CA -0.812 55.343 56.048 0.178 0.000 1.226 235 H CB 2.460 32.396 29.762 0.289 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.571 120.400 0.063 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.968 175.693 176.600 0.101 0.000 1.053 236 K CA -0.577 55.734 56.287 0.040 0.000 0.940 236 K CB 0.774 33.314 32.500 0.066 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.421 124.617 121.223 -0.044 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.980 175.935 176.870 0.076 0.000 1.036 237 L CA 0.032 54.879 54.840 0.011 0.000 0.807 237 L CB 1.650 43.586 42.059 -0.206 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.147 123.607 120.400 0.099 0.000 2.378 238 D HA 0.415 5.055 4.640 0.000 0.000 0.265 238 D C -1.199 175.096 176.300 -0.008 0.000 1.229 238 D CA -0.231 53.751 54.000 -0.030 0.000 0.914 238 D CB 0.840 41.499 40.800 -0.234 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.387 119.914 -0.000 0.000 3.109 239 V HA 0.472 4.592 4.120 0.000 0.000 0.317 239 V C 1.215 177.299 176.094 -0.017 0.000 1.074 239 V CA -0.710 61.593 62.300 0.005 0.000 1.033 239 V CB 1.717 33.548 31.823 0.013 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.452 112.094 114.554 -0.014 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.957 174.700 -0.018 0.000 1.481 240 T CA 0.166 62.254 62.100 -0.021 0.000 1.224 240 T CB -0.577 68.281 68.868 -0.017 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.013 114.554 -0.019 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.826 174.700 -0.019 0.000 1.104 241 T CA 1.166 63.254 62.100 -0.019 0.000 1.118 241 T CB -0.635 68.223 68.868 -0.017 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.014 124.823 122.820 -0.018 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.704 180.279 177.584 -0.014 0.000 1.190 242 A CA 2.352 54.379 52.037 -0.016 0.000 0.617 242 A CB -1.237 17.754 19.000 -0.016 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.191 109.354 114.554 -0.014 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.318 175.008 174.700 -0.016 0.000 1.058 243 T CA 0.273 62.365 62.100 -0.012 0.000 0.988 243 T CB -0.620 68.243 68.868 -0.008 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.897 119.486 118.600 -0.018 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.994 174.090 -0.030 0.000 1.214 244 c CA -0.490 55.825 56.329 -0.023 0.000 1.721 244 c CB 1.898 44.398 42.510 -0.017 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.277 116.807 114.554 -0.041 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.035 173.625 174.700 -0.066 0.000 0.993 245 T CA -0.071 61.998 62.100 -0.053 0.000 0.975 245 T CB 0.901 69.733 68.868 -0.059 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.908 125.432 120.570 -0.077 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.373 176.117 -0.164 0.000 1.001 246 I CA -0.933 60.304 61.300 -0.105 0.000 1.119 246 I CB 0.826 38.771 38.000 -0.092 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.333 120.500 -0.161 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.064 176.300 -0.146 0.000 0.972 247 R CA -0.887 55.109 56.100 -0.172 0.000 0.912 247 R CB 1.346 31.568 30.300 -0.130 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.276 120.880 118.700 -0.159 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.009 174.524 175.510 0.039 0.000 1.088 248 N CA -0.478 52.557 53.050 -0.026 0.000 0.940 248 N CB 0.604 39.028 38.487 -0.105 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.027 121.695 118.600 0.112 0.000 2.376 249 c HA 0.468 5.038 4.570 0.000 0.000 0.335 249 c C 0.035 174.276 174.090 0.251 0.000 1.229 249 c CA -1.047 55.390 56.329 0.179 0.000 1.867 249 c CB 1.074 43.715 42.510 0.217 0.000 2.319 249 c HN 0.526 nan 8.230 nan 0.000 0.515 250 K N 1.962 122.469 120.400 0.179 0.000 2.265 250 K HA 0.290 4.610 4.320 0.000 0.000 0.267 250 K C -0.453 176.126 176.600 -0.035 0.000 0.994 250 K CA -0.429 55.896 56.287 0.064 0.000 0.860 250 K CB 1.776 34.261 32.500 -0.025 0.000 1.099 250 K HN 0.681 nan 8.250 nan 0.000 0.448 251 K N 4.735 125.009 120.400 -0.209 0.000 2.383 251 K HA 0.214 4.534 4.320 0.000 0.000 0.286 251 K C -0.589 175.779 176.600 -0.388 0.000 1.051 251 K CA 0.025 55.939 56.287 -0.622 0.000 0.974 251 K CB 0.367 32.385 32.500 -0.804 0.000 0.968 251 K HN 0.483 nan 8.250 nan 0.000 0.475 252 L N 2.692 123.680 121.223 -0.392 0.000 2.305 252 L HA 0.570 4.910 4.340 0.000 0.000 0.261 252 L C 0.926 177.669 176.870 -0.210 0.000 1.100 252 L CA -1.324 53.381 54.840 -0.224 0.000 1.073 252 L CB 0.489 42.456 42.059 -0.153 0.000 1.656 252 L HN 0.937 nan 8.230 nan 0.000 0.536 253 G N 0.481 109.227 108.800 -0.090 0.000 4.033 253 G HA2 -0.024 3.936 3.960 0.000 0.000 0.339 253 G HA3 -0.024 3.936 3.960 0.000 0.000 0.339 253 G C -2.579 172.241 174.900 -0.134 0.000 1.323 253 G CA -0.206 44.853 45.100 -0.068 0.000 0.920 253 G HN 0.379 nan 8.290 nan 0.000 0.641 254 P HA 0.424 nan 4.420 nan 0.000 0.309 254 P C -0.866 176.404 177.300 -0.050 0.000 1.302 254 P CA -0.950 62.099 63.100 -0.084 0.000 0.835 254 P CB 1.591 33.253 31.700 -0.063 0.000 1.324 255 R N 1.012 121.495 120.500 -0.029 0.000 2.295 255 R HA 0.212 4.552 4.340 0.000 0.000 0.324 255 R C 0.151 176.450 176.300 -0.002 0.000 0.968 255 R CA -0.377 55.715 56.100 -0.013 0.000 0.837 255 R CB 0.950 31.250 30.300 0.001 0.000 1.133 255 R HN 0.415 nan 8.270 nan 0.000 0.450 256 E N 2.566 122.758 120.200 -0.012 0.000 2.303 256 E HA 0.091 4.441 4.350 0.000 0.000 0.211 256 E C 0.025 176.619 176.600 -0.010 0.000 1.223 256 E CA 0.018 56.415 56.400 -0.004 0.000 1.344 256 E CB 0.108 29.796 29.700 -0.019 0.000 1.299 256 E HN 0.455 nan 8.360 nan 0.000 0.441 257 N N -0.610 118.096 118.700 0.010 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.551 176.120 175.510 0.098 0.000 1.621 257 N CA -0.428 52.639 53.050 0.028 0.000 1.214 257 N CB -0.159 38.311 38.487 -0.029 0.000 0.959 257 N HN 0.040 nan 8.380 nan 0.000 0.573 258 V N 1.426 121.390 119.914 0.083 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.227 175.931 176.094 0.106 0.000 1.630 258 V CA 1.080 63.441 62.300 0.101 0.000 1.549 258 V CB 0.127 31.993 31.823 0.071 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.453 128.343 122.820 0.116 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.862 177.584 0.104 0.000 1.236 259 A CA -0.204 51.896 52.037 0.105 0.000 0.871 259 A CB 0.554 19.623 19.000 0.116 0.000 1.424 259 A HN 1.180 nan 8.150 nan 0.000 0.564 260 V N 2.810 122.779 119.914 0.091 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.367 176.514 176.094 0.087 0.000 1.003 260 V CA 1.089 63.443 62.300 0.090 0.000 1.120 260 V CB -0.318 31.551 31.823 0.078 0.000 0.937 260 V HN 0.593 nan 8.190 nan 0.000 0.476 261 I N 4.864 125.495 120.570 0.101 0.000 2.321 261 I HA 0.318 4.488 4.170 0.000 0.000 0.291 261 I C 0.096 176.273 176.117 0.100 0.000 0.998 261 I CA -0.430 60.925 61.300 0.092 0.000 1.227 261 I CB 1.493 39.549 38.000 0.094 0.000 1.368 261 I HN 0.545 nan 8.210 nan 0.000 0.466 262 Q N 6.128 125.978 119.800 0.084 0.000 2.296 262 Q HA 0.415 4.755 4.340 0.000 0.000 0.257 262 Q C -1.189 174.865 176.000 0.090 0.000 0.942 262 Q CA -0.392 55.466 55.803 0.091 0.000 0.939 262 Q CB 1.400 30.181 28.738 0.072 0.000 1.198 262 Q HN 0.504 nan 8.270 nan 0.000 0.429 263 V N 3.595 123.573 119.914 0.107 0.000 2.435 263 V HA 0.909 5.029 4.120 0.000 0.000 0.290 263 V C 0.699 176.856 176.094 0.106 0.000 1.030 263 V CA -0.092 62.257 62.300 0.082 0.000 0.881 263 V CB 0.518 32.353 31.823 0.021 0.000 0.983 263 V HN 1.012 nan 8.190 nan 0.000 0.445 264 G N 2.765 111.619 108.800 0.090 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.573 175.601 174.900 0.213 0.000 1.381 264 G CA -0.090 45.054 45.100 0.073 0.000 0.867 264 G HN 2.436 nan 8.290 nan 0.000 0.552 265 G N -1.286 107.617 108.800 0.172 0.000 2.742 265 G HA2 0.349 4.309 3.960 0.000 0.000 0.255 265 G HA3 0.349 4.309 3.960 0.000 0.000 0.255 265 G C 0.816 175.815 174.900 0.166 0.000 1.322 265 G CA 1.799 47.096 45.100 0.328 0.000 0.967 265 G HN 3.140 nan 8.290 nan 0.000 0.556 266 S N 0.832 116.632 115.700 0.168 0.000 2.542 266 S HA 0.547 5.017 4.470 0.000 0.000 0.276 266 S C -1.714 172.934 174.600 0.080 0.000 1.148 266 S CA 0.590 58.846 58.200 0.093 0.000 0.886 266 S CB 2.117 65.360 63.200 0.072 0.000 1.109 266 S HN 1.835 nan 8.310 nan 0.000 0.458 267 D N 1.728 122.156 120.400 0.047 0.000 2.547 267 D HA 0.790 5.430 4.640 0.000 0.000 0.231 267 D C -0.636 175.661 176.300 -0.005 0.000 1.099 267 D CA -0.651 53.362 54.000 0.022 0.000 0.901 267 D CB 1.665 42.486 40.800 0.035 0.000 1.478 267 D HN 0.550 nan 8.370 nan 0.000 0.471 268 V N -0.364 119.528 119.914 -0.037 0.000 3.112 268 V HA 0.746 4.866 4.120 0.000 0.000 0.310 268 V C -1.280 174.783 176.094 -0.051 0.000 1.364 268 V CA -0.936 61.341 62.300 -0.038 0.000 1.058 268 V CB 2.180 33.977 31.823 -0.043 0.000 1.079 268 V HN 0.759 nan 8.190 nan 0.000 0.463 269 L N 1.927 123.129 121.223 -0.035 0.000 5.519 269 L HA 0.279 4.619 4.340 0.000 0.000 0.238 269 L C -2.193 174.673 176.870 -0.006 0.000 1.203 269 L CA -0.021 54.804 54.840 -0.025 0.000 0.939 269 L CB 0.335 42.382 42.059 -0.020 0.000 1.577 269 L HN 0.711 nan 8.230 nan 0.000 0.387 270 D N 5.185 125.581 120.400 -0.006 0.000 2.193 270 D HA 0.562 5.202 4.640 0.000 0.000 0.244 270 D C 1.228 177.535 176.300 0.011 0.000 1.064 270 D CA -0.014 53.987 54.000 0.002 0.000 0.845 270 D CB 1.947 42.745 40.800 -0.003 0.000 1.148 270 D HN 0.641 nan 8.370 nan 0.000 0.464 271 I N -1.716 118.866 120.570 0.019 0.000 4.018 271 I HA 0.127 4.297 4.170 0.000 0.000 0.337 271 I C 0.202 176.342 176.117 0.038 0.000 1.327 271 I CA -0.266 61.056 61.300 0.037 0.000 1.100 271 I CB 0.222 38.251 38.000 0.049 0.000 1.025 271 I HN 0.039 nan 8.210 nan 0.000 0.396 272 T N -0.438 114.128 114.554 0.020 0.000 2.817 272 T HA 0.631 4.981 4.350 0.000 0.000 0.293 272 T C 1.062 175.770 174.700 0.013 0.000 0.964 272 T CA -0.145 61.962 62.100 0.012 0.000 1.085 272 T CB 2.291 71.160 68.868 0.002 0.000 0.921 272 T HN 0.242 nan 8.240 nan 0.000 0.502 273 A N 2.383 125.211 122.820 0.014 0.000 2.072 273 A HA 0.117 4.437 4.320 0.000 0.000 0.216 273 A C 1.272 178.854 177.584 -0.002 0.000 1.156 273 A CA 0.496 52.538 52.037 0.008 0.000 0.701 273 A CB -0.438 18.567 19.000 0.008 0.000 0.816 273 A HN 0.954 nan 8.150 nan 0.000 0.458 274 D N -0.779 119.618 120.400 -0.005 0.000 2.469 274 D HA 0.279 4.919 4.640 0.000 0.000 0.278 274 D C -2.131 174.166 176.300 -0.006 0.000 1.231 274 D CA -0.811 53.184 54.000 -0.008 0.000 1.075 274 D CB 0.285 41.078 40.800 -0.012 0.000 1.121 274 D HN 0.108 nan 8.370 nan 0.000 0.571 275 P HA 0.146 nan 4.420 nan 0.000 0.308 275 P C 0.826 178.123 177.300 -0.005 0.000 1.311 275 P CA 0.524 63.621 63.100 -0.005 0.000 1.044 275 P CB 0.741 32.438 31.700 -0.005 0.000 1.561 276 T N -3.645 110.905 114.554 -0.006 0.000 2.976 276 T HA 0.090 4.440 4.350 0.000 0.000 0.257 276 T C 0.996 175.693 174.700 -0.006 0.000 1.051 276 T CA 0.981 63.078 62.100 -0.006 0.000 1.141 276 T CB -0.862 68.002 68.868 -0.007 0.000 0.881 276 T HN -0.097 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.388 114.554 -0.007 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.793 174.700 -0.005 0.000 1.014 277 T CA -0.470 61.626 62.100 -0.006 0.000 1.051 277 T CB 1.389 70.252 68.868 -0.009 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.208 127.026 122.820 -0.004 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.800 174.783 177.584 -0.002 0.000 1.166 278 A CA -1.268 50.767 52.037 -0.002 0.000 0.740 278 A CB 0.771 19.770 19.000 -0.001 0.000 1.181 278 A HN 0.565 nan 8.150 nan 0.000 0.446 279 P HA 0.534 nan 4.420 nan 0.000 0.303 279 P C -1.398 175.903 177.300 0.002 0.000 1.350 279 P CA -0.372 62.727 63.100 -0.002 0.000 0.880 279 P CB 1.704 33.400 31.700 -0.007 0.000 1.018 280 Q N 1.904 121.706 119.800 0.003 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.143 176.147 176.000 0.008 0.000 1.021 280 Q CA -0.088 55.719 55.803 0.007 0.000 0.805 280 Q CB 1.842 30.584 28.738 0.007 0.000 1.226 280 Q HN 0.577 nan 8.270 nan 0.000 0.476 281 T N -1.651 112.909 114.554 0.012 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.963 175.675 174.700 0.020 0.000 1.019 281 T CA -0.713 61.395 62.100 0.014 0.000 1.013 281 T CB 1.492 70.368 68.868 0.013 0.000 1.117 281 T HN 0.222 nan 8.240 nan 0.000 0.533 282 E N 0.659 120.873 120.200 0.023 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.722 178.346 176.600 0.039 0.000 0.983 282 E CA 0.626 57.043 56.400 0.029 0.000 0.818 282 E CB -0.054 29.665 29.700 0.032 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.520 121.045 120.500 0.042 0.000 2.535 283 R HA 0.181 4.521 4.340 0.000 0.000 0.233 283 R C 0.796 177.128 176.300 0.053 0.000 1.202 283 R CA 0.061 56.194 56.100 0.055 0.000 1.205 283 R CB -0.805 29.527 30.300 0.054 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 1.480 121.107 119.600 0.044 0.000 1.949 284 M HA 0.300 4.780 4.480 0.000 0.000 0.234 284 M C -1.410 174.912 176.300 0.038 0.000 0.855 284 M CA -0.274 55.051 55.300 0.042 0.000 0.800 284 M CB 0.931 33.551 32.600 0.032 0.000 1.697 284 M HN -0.110 nan 8.290 nan 0.000 0.357 285 M N 1.855 121.482 119.600 0.044 0.000 2.494 285 M HA 0.598 5.078 4.480 0.000 0.000 0.300 285 M C -0.330 175.993 176.300 0.039 0.000 1.189 285 M CA -0.275 55.047 55.300 0.036 0.000 0.982 285 M CB 1.607 34.230 32.600 0.038 0.000 1.534 285 M HN 0.570 nan 8.290 nan 0.000 0.488 286 R N 0.859 121.377 120.500 0.029 0.000 2.604 286 R HA 0.749 5.089 4.340 0.000 0.000 0.281 286 R C -2.002 174.314 176.300 0.027 0.000 1.020 286 R CA -0.415 55.706 56.100 0.036 0.000 0.899 286 R CB 1.837 32.158 30.300 0.035 0.000 1.205 286 R HN 0.779 nan 8.270 nan 0.000 0.450 287 I N 2.704 123.295 120.570 0.036 0.000 2.569 287 I HA 0.263 4.433 4.170 0.000 0.000 0.296 287 I C -0.239 175.899 176.117 0.037 0.000 1.028 287 I CA -1.011 60.305 61.300 0.027 0.000 1.082 287 I CB 2.231 40.243 38.000 0.019 0.000 1.264 287 I HN 0.609 nan 8.210 nan 0.000 0.429 288 N N 5.792 124.510 118.700 0.030 0.000 2.411 288 N HA 0.052 4.792 4.740 0.000 0.000 0.259 288 N C -0.586 174.950 175.510 0.044 0.000 1.103 288 N CA -0.489 52.590 53.050 0.048 0.000 0.954 288 N CB 0.956 39.462 38.487 0.032 0.000 1.085 288 N HN 0.491 nan 8.380 nan 0.000 0.485 289 W N 5.967 127.193 121.300 -0.124 0.000 2.223 289 W HA 0.030 4.690 4.660 -0.000 0.000 0.334 289 W C -0.423 176.012 176.519 -0.140 0.000 1.334 289 W CA 0.300 57.530 57.345 -0.190 0.000 1.246 289 W CB 0.641 29.957 29.460 -0.240 0.000 1.184 289 W HN 0.687 nan 8.180 nan 0.000 0.563 290 K N 3.789 123.632 120.400 -0.928 0.000 2.720 290 K HA 0.284 4.604 4.320 0.000 0.000 0.231 290 K C -0.225 175.664 176.600 -1.184 0.000 1.638 290 K CA -0.391 55.480 56.287 -0.693 0.000 0.935 290 K CB 0.495 32.808 32.500 -0.312 0.000 1.982 290 K HN 0.059 nan 8.250 nan 0.000 0.400 291 K N 0.189 120.000 120.400 -0.981 0.000 2.482 291 K HA 0.187 4.507 4.320 0.000 0.000 0.257 291 K C 0.089 176.275 176.600 -0.689 0.000 0.969 291 K CA -0.531 55.272 56.287 -0.806 0.000 0.842 291 K CB 1.388 33.737 32.500 -0.251 0.000 1.359 291 K HN 0.209 nan 8.250 nan 0.000 0.441 292 W N -0.144 120.885 121.300 -0.451 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.619 178.146 176.519 0.013 0.000 1.212 292 W CA 0.384 57.609 57.345 -0.200 0.000 1.271 292 W CB -0.032 29.363 29.460 -0.107 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.793 121.300 0.243 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.448 176.519 0.433 0.000 1.212 293 W CA 1.862 59.397 57.345 0.317 0.000 1.264 293 W CB -0.694 28.904 29.460 0.229 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.297 119.800 0.390 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.014 176.000 0.214 0.000 0.978 294 Q CA 2.493 58.432 55.803 0.227 0.000 0.844 294 Q CB -0.713 28.015 28.738 -0.017 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.239 119.914 0.082 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.158 176.094 0.070 0.000 1.056 295 V CA 2.188 64.490 62.300 0.003 0.000 1.022 295 V CB -0.797 30.947 31.823 -0.132 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.773 119.950 0.165 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.312 178.143 175.800 0.052 0.000 1.097 296 F CA 1.886 59.935 58.000 0.081 0.000 1.264 296 F CB -0.747 38.209 39.000 -0.073 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.238 120.710 120.300 0.286 0.000 2.128 297 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 297 Y C 2.670 178.626 175.900 0.093 0.000 1.154 297 Y CA 2.067 60.270 58.100 0.172 0.000 1.149 297 Y CB -1.247 37.314 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.026 114.554 0.271 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.973 174.700 0.247 0.000 1.037 298 T CA 1.553 63.801 62.100 0.247 0.000 1.146 298 T CB -0.754 68.262 68.868 0.246 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.166 119.914 0.181 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.805 176.094 0.174 0.000 1.055 299 V CA 1.426 63.832 62.300 0.177 0.000 1.038 299 V CB -0.665 31.234 31.823 0.127 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.851 119.914 0.031 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.492 176.094 0.004 0.000 1.039 300 V CA 2.169 64.379 62.300 -0.151 0.000 1.016 300 V CB -0.630 30.892 31.823 -0.503 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.993 119.384 120.400 -0.039 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.845 176.300 -0.361 0.000 0.972 301 D CA 1.302 55.186 54.000 -0.193 0.000 0.887 301 D CB -0.011 40.607 40.800 -0.304 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.226 119.159 120.300 0.142 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.620 177.616 175.900 0.159 0.000 1.103 302 Y CA -0.552 57.633 58.100 0.141 0.000 1.126 302 Y CB 0.699 39.223 38.460 0.108 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.300 119.802 119.914 0.314 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.062 176.094 0.241 0.000 1.053 303 V CA 2.184 64.647 62.300 0.270 0.000 1.027 303 V CB -0.314 31.710 31.823 0.335 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.835 118.700 0.314 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.556 175.510 0.160 0.000 1.018 304 N CA 1.166 54.350 53.050 0.224 0.000 0.858 304 N CB -0.349 38.298 38.487 0.268 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.971 120.897 119.800 0.210 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.334 178.407 176.000 0.122 0.000 0.978 305 Q CA 0.792 56.695 55.803 0.166 0.000 0.844 305 Q CB -0.317 28.543 28.738 0.204 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.912 120.570 0.141 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.285 176.117 0.102 0.000 1.102 306 I CA 0.604 61.972 61.300 0.113 0.000 1.385 306 I CB -0.241 37.835 38.000 0.127 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.228 120.570 0.075 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.731 176.117 0.078 0.000 1.102 307 I CA 1.549 62.863 61.300 0.023 0.000 1.385 307 I CB -1.161 36.760 38.000 -0.132 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.867 120.705 119.800 0.062 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.995 178.045 176.000 0.084 0.000 0.975 308 Q CA 1.587 57.431 55.803 0.068 0.000 0.866 308 Q CB 0.069 28.843 28.738 0.059 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.242 123.114 122.820 0.088 0.000 2.235 309 A HA -0.007 4.313 4.320 0.000 0.000 0.208 309 A C 1.525 179.166 177.584 0.095 0.000 1.172 309 A CA 0.859 52.943 52.037 0.079 0.000 0.786 309 A CB -0.245 18.796 19.000 0.069 0.000 0.804 309 A HN 0.629 nan 8.150 nan 0.000 0.479 310 M N -4.483 115.201 119.600 0.140 0.000 3.178 310 M HA 0.496 4.976 4.480 0.000 0.000 0.175 310 M C 0.945 177.355 176.300 0.184 0.000 1.704 310 M CA 0.676 56.076 55.300 0.166 0.000 1.550 310 M CB 0.248 32.992 32.600 0.241 0.000 0.891 310 M HN 0.404 nan 8.290 nan 0.000 0.568 311 S N 0.513 116.442 115.700 0.383 0.000 3.943 311 S HA -0.109 4.361 4.470 0.000 0.000 0.632 311 S C -0.864 173.794 174.600 0.096 0.000 1.980 311 S CA 0.233 58.676 58.200 0.404 0.000 2.937 311 S CB -1.354 61.950 63.200 0.173 0.000 0.297 311 S HN 0.673 nan 8.310 nan 0.000 1.160 312 K N 1.447 121.863 120.400 0.026 0.000 2.350 312 K HA 0.317 4.637 4.320 0.000 0.000 0.279 312 K C 0.246 176.782 176.600 -0.107 0.000 1.027 312 K CA -0.151 56.082 56.287 -0.090 0.000 0.969 312 K CB 0.465 32.951 32.500 -0.022 0.000 0.954 312 K HN 0.477 nan 8.250 nan 0.000 0.474 313 R N 2.366 122.770 120.500 -0.160 0.000 2.608 313 R HA 0.054 4.394 4.340 0.000 0.000 0.277 313 R C 0.135 176.396 176.300 -0.066 0.000 1.341 313 R CA 0.303 56.334 56.100 -0.114 0.000 1.199 313 R CB -0.320 29.896 30.300 -0.139 0.000 1.156 313 R HN 0.556 nan 8.270 nan 0.000 0.558 314 S N 3.178 118.847 115.700 -0.051 0.000 2.392 314 S HA -0.160 4.310 4.470 0.000 0.000 0.232 314 S C 1.380 175.962 174.600 -0.030 0.000 1.041 314 S CA 1.222 59.395 58.200 -0.045 0.000 1.026 314 S CB -0.155 63.012 63.200 -0.056 0.000 0.845 314 S HN 0.581 nan 8.310 nan 0.000 0.465 315 R N 0.796 121.291 120.500 -0.009 0.000 2.189 315 R HA 0.111 4.451 4.340 0.000 0.000 0.223 315 R C 2.355 178.674 176.300 0.032 0.000 1.092 315 R CA 0.769 56.890 56.100 0.036 0.000 0.989 315 R CB -0.886 29.445 30.300 0.051 0.000 0.876 315 R HN 0.414 nan 8.270 nan 0.000 0.457 316 S N 0.153 115.853 115.700 0.000 0.000 2.492 316 S HA 0.062 4.532 4.470 0.000 0.000 0.218 316 S C 0.727 175.324 174.600 -0.005 0.000 1.016 316 S CA -0.459 57.739 58.200 -0.003 0.000 0.916 316 S CB -0.002 63.185 63.200 -0.022 0.000 0.791 316 S HN 0.097 nan 8.310 nan 0.000 0.513 317 L N 3.260 124.476 121.223 -0.012 0.000 2.628 317 L HA 0.021 4.361 4.340 0.000 0.000 0.292 317 L C 1.353 178.226 176.870 0.005 0.000 1.250 317 L CA 0.402 55.237 54.840 -0.009 0.000 0.892 317 L CB 0.002 42.052 42.059 -0.016 0.000 1.138 317 L HN 0.215 nan 8.230 nan 0.000 0.502 318 N N 1.880 120.585 118.700 0.009 0.000 2.011 318 N HA -0.229 4.511 4.740 0.000 0.000 0.199 318 N C 1.395 176.924 175.510 0.032 0.000 1.047 318 N CA 2.107 55.167 53.050 0.018 0.000 0.863 318 N CB -0.194 38.305 38.487 0.021 0.000 1.056 318 N HN 0.797 nan 8.380 nan 0.000 0.427 319 S N 0.226 115.949 115.700 0.039 0.000 2.523 319 S HA -0.108 4.362 4.470 0.000 0.000 0.264 319 S C 0.913 175.553 174.600 0.068 0.000 0.978 319 S CA 0.663 58.898 58.200 0.059 0.000 0.963 319 S CB -0.783 62.435 63.200 0.029 0.000 0.737 319 S HN 0.652 nan 8.310 nan 0.000 0.528 320 A N 0.604 123.456 122.820 0.053 0.000 2.599 320 A HA 0.885 5.205 4.320 0.000 0.000 0.257 320 A C 0.869 178.497 177.584 0.074 0.000 1.641 320 A CA 0.242 52.314 52.037 0.058 0.000 0.842 320 A CB 0.039 19.068 19.000 0.049 0.000 1.599 320 A HN 0.908 nan 8.150 nan 0.000 0.585 321 A N -3.299 119.549 122.820 0.047 0.000 3.480 321 A HA 0.261 4.581 4.320 0.000 0.000 0.061 321 A C 0.860 178.391 177.584 -0.088 0.000 1.327 321 A CA 0.525 52.571 52.037 0.014 0.000 1.438 321 A CB -1.358 17.696 19.000 0.090 0.000 1.242 321 A HN 1.706 nan 8.150 nan 0.000 0.559 322 F N 0.029 119.872 119.950 -0.178 0.000 2.304 322 F HA -0.217 4.310 4.527 0.000 0.000 0.301 322 F C 1.619 176.928 175.800 -0.817 0.000 1.052 322 F CA 2.896 60.678 58.000 -0.364 0.000 1.389 322 F CB -0.197 38.691 39.000 -0.185 0.000 1.081 322 F HN 0.476 nan 8.300 nan 0.000 0.538 323 Y N -1.141 118.824 120.300 -0.559 0.000 2.448 323 Y HA 0.090 4.640 4.550 -0.000 0.000 0.289 323 Y C -0.467 175.106 175.900 -0.544 0.000 1.114 323 Y CA 0.903 58.672 58.100 -0.551 0.000 1.235 323 Y CB 0.101 38.556 38.460 -0.008 0.000 1.045 323 Y HN 0.138 nan 8.280 nan 0.000 0.554 324 Y N -2.135 118.201 120.300 0.060 0.000 2.688 324 Y HA -0.134 4.416 4.550 0.000 0.000 0.350 324 Y C -0.180 175.741 175.900 0.035 0.000 1.400 324 Y CA -1.711 56.388 58.100 -0.001 0.000 1.694 324 Y CB -0.884 37.538 38.460 -0.065 0.000 1.940 324 Y HN -0.152 nan 8.280 nan 0.000 0.524 325 R N 0.000 120.605 120.500 0.175 0.000 2.786 325 R HA 0.000 4.340 4.340 0.000 0.000 0.208 325 R CA 0.000 56.154 56.100 0.090 0.000 0.921 325 R CB 0.000 30.328 30.300 0.047 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535