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_N 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 FYYRI 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 0.000 175.538 175.510 0.046 0.000 1.280 52 N CA 0.000 53.058 53.050 0.014 0.000 0.885 52 N CB 0.000 38.491 38.487 0.006 0.000 1.341 53 Y N -0.489 119.814 120.300 0.004 0.000 2.385 53 Y HA 0.866 5.416 4.550 0.000 0.000 0.341 53 Y C 0.588 176.489 175.900 0.002 0.000 0.965 53 Y CA -0.553 57.549 58.100 0.003 0.000 1.180 53 Y CB 1.037 39.499 38.460 0.003 0.000 1.139 53 Y HN 0.271 nan 8.280 nan 0.000 0.502 54 G N 4.029 112.832 108.800 0.006 0.000 2.637 54 G HA2 0.246 4.206 3.960 0.000 0.000 0.112 54 G HA3 0.246 4.206 3.960 0.000 0.000 0.112 54 G C -0.996 173.900 174.900 -0.007 0.000 1.181 54 G CA -0.482 44.583 45.100 -0.058 0.000 1.150 54 G HN 1.020 nan 8.290 nan 0.000 0.561 55 I N -1.628 118.922 120.570 -0.033 0.000 2.713 55 I HA 0.789 4.959 4.170 0.000 0.000 0.300 55 I C -0.565 175.544 176.117 -0.012 0.000 1.009 55 I CA -0.676 60.615 61.300 -0.014 0.000 1.305 55 I CB 1.505 39.492 38.000 -0.021 0.000 1.430 55 I HN 0.424 nan 8.210 nan 0.000 0.546 56 N N 3.692 122.390 118.700 -0.004 0.000 5.332 56 N HA 0.122 4.862 4.740 0.000 0.000 0.268 56 N C -1.437 174.076 175.510 0.006 0.000 0.748 56 N CA -0.189 52.861 53.050 -0.001 0.000 1.826 56 N CB -0.680 37.806 38.487 -0.002 0.000 1.813 56 N HN 0.703 nan 8.380 nan 0.000 0.786 57 L N 0.600 121.826 121.223 0.006 0.000 2.999 57 L HA 0.803 5.143 4.340 0.000 0.000 0.274 57 L C -2.492 174.382 176.870 0.005 0.000 1.044 57 L CA -0.636 54.209 54.840 0.008 0.000 0.943 57 L CB 1.757 43.826 42.059 0.016 0.000 1.522 57 L HN 0.081 nan 8.230 nan 0.000 0.400 58 P HA 0.518 nan 4.420 nan 0.000 0.319 58 P C -1.558 175.744 177.300 0.003 0.000 1.523 58 P CA -0.356 62.745 63.100 0.002 0.000 1.207 58 P CB 2.251 33.951 31.700 -0.000 0.000 1.493 59 I N 2.095 122.666 120.570 0.002 0.000 2.291 59 I HA 0.127 4.297 4.170 0.000 0.000 0.292 59 I C -0.251 175.864 176.117 -0.002 0.000 1.064 59 I CA -0.079 61.222 61.300 0.002 0.000 1.269 59 I CB 0.486 38.487 38.000 0.003 0.000 1.418 59 I HN 0.274 nan 8.210 nan 0.000 0.485 60 T N 7.125 121.677 114.554 -0.003 0.000 2.750 60 T HA 0.182 4.532 4.350 0.000 0.000 0.286 60 T C 0.746 175.441 174.700 -0.008 0.000 0.911 60 T CA -0.161 61.936 62.100 -0.005 0.000 1.130 60 T CB 0.320 69.185 68.868 -0.005 0.000 0.873 60 T HN 0.803 nan 8.240 nan 0.000 0.536 61 G N 2.483 111.277 108.800 -0.010 0.000 2.716 61 G HA2 0.462 4.422 3.960 0.000 0.000 0.251 61 G HA3 0.462 4.422 3.960 0.000 0.000 0.251 61 G C -0.327 174.564 174.900 -0.015 0.000 1.224 61 G CA -0.411 44.681 45.100 -0.013 0.000 0.891 61 G HN 1.142 nan 8.290 nan 0.000 0.561 62 S N -1.342 114.346 115.700 -0.020 0.000 2.720 62 S HA 0.186 4.656 4.470 0.000 0.000 0.318 62 S C -0.764 173.816 174.600 -0.034 0.000 0.872 62 S CA -0.714 57.473 58.200 -0.023 0.000 0.794 62 S CB 0.692 63.880 63.200 -0.020 0.000 1.009 62 S HN 0.802 nan 8.310 nan 0.000 0.491 63 M N 3.474 123.052 119.600 -0.036 0.000 3.213 63 M HA 0.359 4.839 4.480 0.000 0.000 0.275 63 M C 0.860 177.122 176.300 -0.063 0.000 1.424 63 M CA -0.263 55.006 55.300 -0.051 0.000 1.561 63 M CB -0.487 32.090 32.600 -0.039 0.000 1.109 63 M HN 0.796 nan 8.290 nan 0.000 0.552 64 D N 0.936 121.291 120.400 -0.076 0.000 2.224 64 D HA -0.132 4.508 4.640 0.000 0.000 0.205 64 D C 0.921 177.151 176.300 -0.118 0.000 0.965 64 D CA 1.680 55.633 54.000 -0.078 0.000 0.852 64 D CB 0.373 41.131 40.800 -0.070 0.000 0.947 64 D HN 0.728 nan 8.370 nan 0.000 0.494 65 T N -1.733 112.709 114.554 -0.188 0.000 6.157 65 T HA -0.268 4.082 4.350 0.000 0.000 0.281 65 T C 0.141 174.522 174.700 -0.531 0.000 2.039 65 T CA 0.853 62.753 62.100 -0.334 0.000 3.312 65 T CB -1.959 66.799 68.868 -0.183 0.000 1.589 65 T HN 0.398 nan 8.240 nan 0.000 1.129 66 A N 0.984 123.605 122.820 -0.332 0.000 2.451 66 A HA 0.564 4.884 4.320 0.000 0.000 0.266 66 A C -0.270 177.153 177.584 -0.267 0.000 1.119 66 A CA -0.092 51.814 52.037 -0.219 0.000 0.786 66 A CB 0.020 18.965 19.000 -0.092 0.000 1.061 66 A HN 0.582 nan 8.150 nan 0.000 0.503 67 Y N 1.537 121.838 120.300 0.002 0.000 2.367 67 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 67 Y C 0.898 176.798 175.900 -0.000 0.000 0.979 67 Y CA -0.127 57.974 58.100 0.001 0.000 1.161 67 Y CB 1.484 39.945 38.460 0.002 0.000 1.155 67 Y HN 0.738 nan 8.280 nan 0.000 0.503 68 A N 4.263 127.153 122.820 0.116 0.000 3.056 68 A HA 0.132 4.452 4.320 0.000 0.000 0.274 68 A C 0.112 177.734 177.584 0.064 0.000 1.661 68 A CA -0.908 51.169 52.037 0.066 0.000 1.363 68 A CB -1.454 17.565 19.000 0.032 0.000 1.139 68 A HN 0.808 nan 8.150 nan 0.000 0.598 69 N N 1.253 119.995 118.700 0.069 0.000 2.292 69 N HA 0.052 4.792 4.740 0.000 0.000 0.242 69 N C 0.438 175.956 175.510 0.012 0.000 1.243 69 N CA 1.110 54.186 53.050 0.042 0.000 0.851 69 N CB 0.415 38.921 38.487 0.032 0.000 1.093 69 N HN 0.820 nan 8.380 nan 0.000 0.450 70 S N 1.468 117.168 115.700 0.000 0.000 4.122 70 S HA -0.307 4.163 4.470 0.000 0.000 0.626 70 S C 0.588 175.165 174.600 -0.038 0.000 1.919 70 S CA 2.916 61.100 58.200 -0.027 0.000 4.206 70 S CB -1.776 61.399 63.200 -0.042 0.000 0.206 70 S HN 1.595 nan 8.310 nan 0.000 0.522 71 T N -0.223 114.287 114.554 -0.074 0.000 5.353 71 T HA -0.100 4.250 4.350 0.000 0.000 0.267 71 T C 0.972 175.565 174.700 -0.178 0.000 2.217 71 T CA 0.928 62.978 62.100 -0.083 0.000 3.803 71 T CB -1.236 67.608 68.868 -0.040 0.000 0.252 71 T HN 0.686 nan 8.240 nan 0.000 0.463 72 Q N 1.014 120.657 119.800 -0.262 0.000 2.364 72 Q HA 0.012 4.352 4.340 0.000 0.000 0.207 72 Q C 1.703 177.248 176.000 -0.759 0.000 0.970 72 Q CA 1.240 56.701 55.803 -0.570 0.000 0.888 72 Q CB -0.141 28.233 28.738 -0.607 0.000 0.951 72 Q HN 0.626 nan 8.270 nan 0.000 0.469 73 E N 0.630 120.610 120.200 -0.365 0.000 2.427 73 E HA -0.106 4.244 4.350 0.000 0.000 0.196 73 E C 1.242 177.748 176.600 -0.157 0.000 1.028 73 E CA 0.448 56.721 56.400 -0.212 0.000 0.864 73 E CB 0.232 29.882 29.700 -0.084 0.000 0.813 73 E HN 0.428 nan 8.360 nan 0.000 0.514 74 E N -0.017 120.082 120.200 -0.168 0.000 2.216 74 E HA -0.021 4.329 4.350 0.000 0.000 0.192 74 E C 1.744 178.271 176.600 -0.121 0.000 0.973 74 E CA 0.794 57.134 56.400 -0.100 0.000 0.851 74 E CB 0.273 29.939 29.700 -0.057 0.000 0.804 74 E HN 0.052 nan 8.360 nan 0.000 0.477 75 T N 0.794 115.217 114.554 -0.218 0.000 2.904 75 T HA -0.028 4.322 4.350 0.000 0.000 0.267 75 T C 1.502 175.959 174.700 -0.404 0.000 1.059 75 T CA 0.693 62.653 62.100 -0.234 0.000 1.137 75 T CB -0.233 68.468 68.868 -0.279 0.000 0.879 75 T HN 0.153 nan 8.240 nan 0.000 0.467 76 F N 0.930 120.536 119.950 -0.573 0.000 2.134 76 F HA -0.033 4.494 4.527 0.000 0.000 0.299 76 F C 2.130 177.641 175.800 -0.483 0.000 1.097 76 F CA 0.531 58.048 58.000 -0.805 0.000 1.264 76 F CB -0.266 38.397 39.000 -0.561 0.000 1.001 76 F HN 0.101 nan 8.300 nan 0.000 0.479 77 L N -0.927 120.248 121.223 -0.080 0.000 2.068 77 L HA -0.112 4.228 4.340 0.000 0.000 0.204 77 L C 1.992 178.844 176.870 -0.030 0.000 1.076 77 L CA 1.337 56.149 54.840 -0.047 0.000 0.753 77 L CB -0.781 41.265 42.059 -0.022 0.000 0.910 77 L HN 0.002 nan 8.230 nan 0.000 0.439 78 T N -1.124 113.417 114.554 -0.022 0.000 3.040 78 T HA 0.084 4.434 4.350 0.000 0.000 0.250 78 T C 0.821 175.574 174.700 0.090 0.000 1.058 78 T CA 0.194 62.314 62.100 0.033 0.000 0.988 78 T CB 0.168 69.059 68.868 0.039 0.000 0.993 78 T HN 0.368 nan 8.240 nan 0.000 0.519 79 S N 1.541 117.297 115.700 0.094 0.000 2.767 79 S HA 0.701 5.171 4.470 0.000 0.000 0.300 79 S C -0.209 174.625 174.600 0.391 0.000 1.123 79 S CA -0.740 57.631 58.200 0.286 0.000 0.992 79 S CB 1.522 65.037 63.200 0.526 0.000 1.138 79 S HN 0.247 nan 8.310 nan 0.000 0.550 80 T N -0.536 114.336 114.554 0.530 0.000 2.863 80 T HA 0.673 5.023 4.350 0.000 0.000 0.285 80 T C -1.064 173.947 174.700 0.518 0.000 1.009 80 T CA -0.741 61.674 62.100 0.525 0.000 0.989 80 T CB 1.228 70.426 68.868 0.550 0.000 1.004 80 T HN 0.631 nan 8.240 nan 0.000 0.455 81 L N 1.961 123.319 121.223 0.225 0.000 2.325 81 L HA 0.709 5.049 4.340 0.000 0.000 0.281 81 L C -1.206 175.638 176.870 -0.044 0.000 1.004 81 L CA -0.717 54.075 54.840 -0.081 0.000 0.823 81 L CB 0.982 42.523 42.059 -0.863 0.000 1.236 81 L HN 1.001 nan 8.230 nan 0.000 0.415 82 c N 6.005 124.657 118.600 0.085 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 174.016 174.090 -0.042 0.000 1.265 82 c CA -1.003 55.346 56.329 0.033 0.000 1.503 82 c CB 0.484 43.116 42.510 0.203 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.306 121.223 -0.219 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.927 176.870 -0.040 0.000 1.044 83 L CA -0.302 54.535 54.840 -0.004 0.000 0.807 83 L CB 0.563 42.665 42.059 0.072 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.911 120.300 0.241 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.937 175.900 0.262 0.000 0.992 84 Y CA -0.687 57.514 58.100 0.169 0.000 1.121 84 Y CB 1.151 39.683 38.460 0.121 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.895 122.350 120.300 0.259 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.293 172.171 175.900 -0.727 0.000 1.084 85 Y CA -3.643 54.444 58.100 -0.022 0.000 1.068 85 Y CB 1.138 39.627 38.460 0.048 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.026 177.300 -0.400 0.000 1.259 86 P CA -0.195 62.306 63.100 -0.998 0.000 0.826 86 P CB 2.142 33.525 31.700 -0.529 0.000 1.064 87 T N 0.853 115.237 114.554 -0.283 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.201 174.700 -0.179 0.000 1.047 87 T CA 2.164 64.181 62.100 -0.139 0.000 1.159 87 T CB -0.814 68.010 68.868 -0.074 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.147 120.200 -0.142 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.821 176.600 -0.314 0.000 1.016 88 E CA 1.286 57.625 56.400 -0.101 0.000 0.817 88 E CB -0.543 29.188 29.700 0.052 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.378 122.820 -0.722 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.566 179.491 177.584 -1.099 0.000 1.195 89 A CA 2.224 53.218 52.037 -1.738 0.000 0.622 89 A CB -0.942 16.866 19.000 -1.988 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.296 121.032 122.820 -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 -0.600 0.000 1.181 90 A CA 2.221 53.697 52.037 -0.935 0.000 0.620 90 A CB -1.321 17.408 19.000 -0.452 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.304 114.050 114.554 -0.333 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.389 174.700 -0.155 0.000 1.042 91 T CA 1.609 63.599 62.100 -0.183 0.000 1.140 91 T CB -0.245 68.569 68.868 -0.090 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.419 120.200 -0.156 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.058 0.000 0.995 92 E CA 0.557 56.948 56.400 -0.016 0.000 0.836 92 E CB -0.156 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.634 121.026 120.570 -0.297 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.907 176.117 -0.026 0.000 1.142 93 I CA 0.379 61.496 61.300 -0.306 0.000 1.451 93 I CB -0.059 37.306 38.000 -1.058 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.409 120.038 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.018 175.510 0.049 0.000 1.097 94 N CA 0.756 53.794 53.050 -0.020 0.000 0.710 94 N CB -0.907 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.345 120.400 0.084 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.903 176.300 0.199 0.000 1.041 95 D CA -0.516 53.583 54.000 0.164 0.000 0.861 95 D CB 0.670 41.640 40.800 0.283 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.023 118.700 0.120 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.229 175.510 0.026 0.000 1.078 96 N CA 0.377 53.473 53.050 0.076 0.000 0.902 96 N CB 0.389 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.535 115.195 115.700 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 -0.052 0.000 1.031 97 S CA -0.958 57.216 58.200 -0.042 0.000 1.014 97 S CB -0.713 62.477 63.200 -0.017 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.384 121.300 -0.147 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.148 176.519 -0.468 0.000 1.208 98 W CA 0.967 58.183 57.345 -0.216 0.000 1.274 98 W CB -0.883 28.328 29.460 -0.415 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.038 120.400 -1.618 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 -0.973 0.000 1.048 99 K CA 2.016 57.151 56.287 -1.921 0.000 0.930 99 K CB -0.569 30.856 32.500 -1.792 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.775 120.843 120.400 -0.554 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.866 176.300 -0.164 0.000 0.985 100 D CA 1.535 55.370 54.000 -0.275 0.000 0.826 100 D CB -0.156 40.534 40.800 -0.184 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.942 115.427 114.554 -0.115 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.808 174.700 -0.051 0.000 1.040 101 T CA 1.192 63.275 62.100 -0.029 0.000 1.156 101 T CB -0.486 68.432 68.868 0.082 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.065 121.223 -0.099 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.667 176.870 -0.035 0.000 1.089 102 L CA 0.984 55.742 54.840 -0.137 0.000 0.757 102 L CB -0.603 41.373 42.059 -0.139 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.896 114.843 115.700 0.064 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.935 176.617 174.600 0.137 0.000 1.026 103 S CA 0.903 59.226 58.200 0.206 0.000 0.981 103 S CB -0.095 63.167 63.200 0.104 0.000 0.818 103 S HN 0.430 nan 8.310 nan 0.000 0.472 104 Q N 0.962 120.789 119.800 0.044 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.208 178.229 176.000 0.035 0.000 0.972 104 Q CA 0.812 56.634 55.803 0.033 0.000 0.847 104 Q CB -0.599 28.142 28.738 0.004 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.599 120.618 121.223 -0.009 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.116 178.973 176.870 -0.022 0.000 1.103 105 L CA 0.811 55.619 54.840 -0.053 0.000 0.769 105 L CB -0.373 41.593 42.059 -0.155 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.627 119.950 0.002 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.138 177.952 175.800 0.023 0.000 1.111 106 F CA 0.230 58.226 58.000 -0.006 0.000 1.445 106 F CB 0.128 39.106 39.000 -0.036 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.991 120.344 121.223 0.186 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.454 176.870 0.036 0.000 1.085 107 L CA 1.409 56.300 54.840 0.084 0.000 0.755 107 L CB -1.160 40.927 42.059 0.047 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.464 114.554 0.051 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.867 176.584 174.700 0.028 0.000 1.040 108 T CA 1.466 63.585 62.100 0.031 0.000 1.156 108 T CB -0.000 68.885 68.868 0.029 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.485 120.935 120.400 0.083 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 177.829 176.600 -0.223 0.000 1.035 109 K CA 0.766 57.119 56.287 0.110 0.000 0.982 109 K CB -0.320 32.354 32.500 0.289 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.767 109.359 108.800 -0.347 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 -0.964 173.283 174.900 -1.089 0.000 1.027 110 G CA -0.501 44.036 45.100 -0.938 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.450 122.448 121.300 -0.503 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.680 174.735 176.519 -0.175 0.000 1.024 111 W CA -2.650 54.504 57.345 -0.319 0.000 1.270 111 W CB 1.415 30.663 29.460 -0.353 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 1.108 178.423 177.300 0.025 0.000 1.186 112 P CA 0.879 63.983 63.100 0.006 0.000 0.767 112 P CB 1.076 32.770 31.700 -0.009 0.000 0.820 113 T N 0.938 115.501 114.554 0.016 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.009 176.691 174.700 -0.029 0.000 1.175 113 T CA 1.857 63.961 62.100 0.006 0.000 1.168 113 T CB -1.923 66.946 68.868 0.002 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 108.980 108.800 -0.032 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 1.579 176.380 174.900 -0.166 0.000 1.151 114 G CA 0.840 45.899 45.100 -0.068 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.779 115.700 -0.136 0.000 2.362 115 S HA 0.062 4.532 4.470 0.000 0.000 0.221 115 S C 1.110 175.462 174.600 -0.413 0.000 1.032 115 S CA 0.220 58.346 58.200 -0.124 0.000 0.973 115 S CB 0.010 63.287 63.200 0.129 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.555 122.189 119.914 -0.465 0.000 2.465 116 V HA 0.393 4.513 4.120 0.000 0.000 0.279 116 V C -1.083 174.610 176.094 -0.668 0.000 1.045 116 V CA -0.549 61.384 62.300 -0.610 0.000 0.938 116 V CB 0.504 31.937 31.823 -0.650 0.000 0.986 116 V HN 0.397 nan 8.190 nan 0.000 0.467 117 Y N 3.839 123.972 120.300 -0.278 0.000 2.409 117 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 117 Y C -0.478 175.191 175.900 -0.384 0.000 1.033 117 Y CA -1.035 56.952 58.100 -0.188 0.000 1.094 117 Y CB 1.464 39.842 38.460 -0.137 0.000 1.210 117 Y HN 0.481 nan 8.280 nan 0.000 0.456 118 F N 2.955 122.913 119.950 0.012 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.375 175.369 175.800 -0.092 0.000 1.096 118 F CA -1.279 56.742 58.000 0.035 0.000 1.060 118 F CB 0.790 39.803 39.000 0.023 0.000 1.282 118 F HN 0.141 nan 8.300 nan 0.000 0.450 119 K N 2.732 122.996 120.400 -0.226 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.171 176.600 -0.462 0.000 1.002 119 K CA -0.467 55.642 56.287 -0.296 0.000 0.868 119 K CB 1.196 33.501 32.500 -0.325 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.233 120.200 -0.344 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.902 176.600 -0.081 0.000 1.008 120 E CA -0.598 55.557 56.400 -0.408 0.000 0.814 120 E CB 0.105 29.709 29.700 -0.160 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.158 120.420 120.300 -0.064 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.293 177.228 175.900 0.059 0.000 1.083 121 Y CA -0.780 57.373 58.100 0.089 0.000 1.206 121 Y CB 0.787 39.328 38.460 0.134 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.436 113.207 114.554 0.148 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.517 174.700 0.141 0.000 1.118 122 T CA 0.432 62.555 62.100 0.039 0.000 1.058 122 T CB -0.411 68.490 68.868 0.055 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.094 120.400 0.356 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.671 177.239 176.300 0.448 0.000 1.229 123 D CA -1.096 53.113 54.000 0.349 0.000 0.808 123 D CB 0.612 41.532 40.800 0.200 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.377 120.570 0.309 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.602 176.117 0.148 0.000 1.136 124 I CA 1.468 62.870 61.300 0.170 0.000 1.425 124 I CB -0.261 37.814 38.000 0.124 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.192 122.706 122.820 0.131 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.133 177.584 0.081 0.000 1.187 125 A CA 2.021 54.107 52.037 0.081 0.000 0.614 125 A CB -0.707 18.335 19.000 0.071 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.415 114.368 115.700 0.139 0.000 2.368 126 S HA -0.137 4.333 4.470 0.000 0.000 0.224 126 S C 1.793 176.474 174.600 0.135 0.000 1.029 126 S CA 1.474 59.753 58.200 0.131 0.000 0.988 126 S CB -0.547 62.751 63.200 0.164 0.000 0.838 126 S HN 0.589 nan 8.310 nan 0.000 0.462 127 F N 3.143 123.117 119.950 0.041 0.000 2.161 127 F HA -0.130 4.397 4.527 0.000 0.000 0.300 127 F C 2.497 178.229 175.800 -0.113 0.000 1.089 127 F CA 2.022 59.995 58.000 -0.044 0.000 1.282 127 F CB -0.953 37.871 39.000 -0.293 0.000 1.010 127 F HN 0.388 nan 8.300 nan 0.000 0.485 128 S N -0.391 115.179 115.700 -0.216 0.000 2.399 128 S HA -0.148 4.322 4.470 0.000 0.000 0.231 128 S C 1.887 176.318 174.600 -0.282 0.000 1.022 128 S CA 1.459 59.467 58.200 -0.321 0.000 0.983 128 S CB -1.262 61.856 63.200 -0.137 0.000 0.803 128 S HN 0.238 nan 8.310 nan 0.000 0.480 129 V N 1.719 121.542 119.914 -0.152 0.000 2.331 129 V HA 0.029 4.149 4.120 0.000 0.000 0.242 129 V C 2.062 178.116 176.094 -0.067 0.000 1.034 129 V CA 1.668 63.920 62.300 -0.079 0.000 1.027 129 V CB -0.673 31.143 31.823 -0.011 0.000 0.667 129 V HN 0.426 nan 8.190 nan 0.000 0.457 130 D N 0.476 120.832 120.400 -0.072 0.000 2.370 130 D HA 0.078 4.718 4.640 0.000 0.000 0.230 130 D C -1.680 174.535 176.300 -0.142 0.000 1.143 130 D CA -1.210 52.766 54.000 -0.040 0.000 0.834 130 D CB -0.045 40.783 40.800 0.047 0.000 0.944 130 D HN 0.379 nan 8.370 nan 0.000 0.504 131 P HA -0.036 nan 4.420 nan 0.000 0.277 131 P C -0.327 176.762 177.300 -0.352 0.000 1.617 131 P CA 0.052 62.837 63.100 -0.526 0.000 0.829 131 P CB -1.230 30.003 31.700 -0.778 0.000 1.774 132 Q N 0.263 119.893 119.800 -0.284 0.000 2.324 132 Q HA 0.241 4.581 4.340 0.000 0.000 0.257 132 Q C -0.347 175.313 176.000 -0.567 0.000 1.080 132 Q CA -0.605 54.995 55.803 -0.338 0.000 0.907 132 Q CB 0.378 28.949 28.738 -0.279 0.000 1.274 132 Q HN 0.245 nan 8.270 nan 0.000 0.434 133 L N 4.382 125.397 121.223 -0.347 0.000 2.562 133 L HA -0.052 4.288 4.340 0.000 0.000 0.271 133 L C 0.121 176.908 176.870 -0.138 0.000 1.167 133 L CA 0.041 54.776 54.840 -0.176 0.000 0.917 133 L CB -0.106 41.901 42.059 -0.087 0.000 1.187 133 L HN 0.783 nan 8.230 nan 0.000 0.482 134 Y N 2.195 122.615 120.300 0.200 0.000 2.347 134 Y HA -0.026 4.524 4.550 0.000 0.000 0.294 134 Y C 1.552 177.467 175.900 0.024 0.000 1.117 134 Y CA -0.179 57.961 58.100 0.067 0.000 1.184 134 Y CB -0.083 38.373 38.460 -0.006 0.000 1.047 134 Y HN 0.677 nan 8.280 nan 0.000 0.546 135 c N -0.724 118.034 118.600 0.263 0.000 2.407 135 c HA 0.385 4.955 4.570 0.000 0.000 0.366 135 c C 1.461 175.660 174.090 0.182 0.000 1.213 135 c CA -1.116 55.338 56.329 0.208 0.000 2.011 135 c CB 1.375 44.058 42.510 0.289 0.000 2.306 135 c HN 0.342 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.673 120.400 0.180 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.218 176.300 -0.096 0.000 1.001 136 D CA 2.139 56.170 54.000 0.051 0.000 0.841 136 D CB -0.294 40.596 40.800 0.150 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.352 120.770 120.300 0.197 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.275 176.284 175.900 0.182 0.000 0.965 137 Y CA -0.778 57.428 58.100 0.177 0.000 1.108 137 Y CB 1.182 39.755 38.460 0.188 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.562 121.452 118.700 0.317 0.000 2.407 138 N HA 0.416 5.156 4.740 0.000 0.000 0.277 138 N C -1.658 174.035 175.510 0.303 0.000 0.995 138 N CA -0.494 52.773 53.050 0.361 0.000 0.903 138 N CB 3.009 41.687 38.487 0.318 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.853 122.962 119.914 0.324 0.000 2.407 139 V HA 0.396 4.516 4.120 0.000 0.000 0.291 139 V C -0.829 175.458 176.094 0.321 0.000 1.018 139 V CA -0.581 61.871 62.300 0.253 0.000 0.842 139 V CB 1.460 33.394 31.823 0.184 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.335 128.403 119.914 0.257 0.000 2.394 140 V HA 0.565 4.685 4.120 0.000 0.000 0.282 140 V C -0.567 175.639 176.094 0.186 0.000 1.031 140 V CA -0.574 61.865 62.300 0.231 0.000 0.881 140 V CB 1.575 33.434 31.823 0.061 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.217 129.598 121.223 0.263 0.000 2.265 141 L HA 0.554 4.894 4.340 0.000 0.000 0.288 141 L C 0.125 177.206 176.870 0.352 0.000 1.058 141 L CA 0.542 55.557 54.840 0.292 0.000 0.809 141 L CB 1.150 43.413 42.059 0.339 0.000 1.179 141 L HN 0.604 nan 8.230 nan 0.000 0.429 142 M N 4.201 123.965 119.600 0.274 0.000 2.253 142 M HA 0.372 4.852 4.480 0.000 0.000 0.314 142 M C -0.211 176.256 176.300 0.278 0.000 1.019 142 M CA -0.623 54.839 55.300 0.270 0.000 0.932 142 M CB 2.086 34.766 32.600 0.134 0.000 1.606 142 M HN 0.346 nan 8.290 nan 0.000 0.430 143 K N 3.692 124.289 120.400 0.328 0.000 2.253 143 K HA 0.225 4.545 4.320 0.000 0.000 0.277 143 K C -1.117 175.610 176.600 0.213 0.000 1.053 143 K CA -0.344 56.092 56.287 0.249 0.000 0.892 143 K CB 0.848 33.528 32.500 0.300 0.000 1.102 143 K HN 0.791 nan 8.250 nan 0.000 0.469 144 Y N 4.876 125.178 120.300 0.003 0.000 2.815 144 Y HA -0.111 4.439 4.550 0.000 0.000 0.346 144 Y C -0.800 175.076 175.900 -0.040 0.000 1.267 144 Y CA -0.172 57.918 58.100 -0.017 0.000 1.604 144 Y CB 0.413 38.849 38.460 -0.039 0.000 1.218 144 Y HN 0.469 nan 8.280 nan 0.000 0.527 145 D N 6.179 126.895 120.400 0.526 0.000 2.440 145 D HA 0.263 4.903 4.640 0.000 0.000 0.239 145 D C 0.528 177.029 176.300 0.335 0.000 1.084 145 D CA -0.100 54.107 54.000 0.344 0.000 0.843 145 D CB 1.877 42.780 40.800 0.172 0.000 1.097 145 D HN 0.752 nan 8.370 nan 0.000 0.531 146 A N 1.763 124.922 122.820 0.566 0.000 2.066 146 A HA -0.092 4.229 4.320 0.000 0.000 0.218 146 A C 1.852 179.486 177.584 0.083 0.000 1.157 146 A CA 1.145 53.361 52.037 0.298 0.000 0.670 146 A CB -0.082 19.216 19.000 0.497 0.000 0.804 146 A HN 0.463 nan 8.150 nan 0.000 0.453 147 T N -0.045 114.565 114.554 0.094 0.000 3.043 147 T HA 0.135 4.485 4.350 0.000 0.000 0.263 147 T C 1.263 175.980 174.700 0.029 0.000 1.094 147 T CA 0.632 62.762 62.100 0.049 0.000 1.127 147 T CB -0.160 68.738 68.868 0.051 0.000 0.905 147 T HN 0.360 nan 8.240 nan 0.000 0.490 148 L N 1.573 122.818 121.223 0.036 0.000 2.629 148 L HA 0.212 4.552 4.340 0.000 0.000 0.230 148 L C 2.499 179.366 176.870 -0.006 0.000 1.151 148 L CA 0.063 54.919 54.840 0.026 0.000 0.924 148 L CB -0.470 41.622 42.059 0.055 0.000 1.137 148 L HN 0.307 nan 8.230 nan 0.000 0.457 149 Q N 1.227 120.999 119.800 -0.047 0.000 2.082 149 Q HA -0.293 4.047 4.340 0.000 0.000 0.211 149 Q C 2.144 178.114 176.000 -0.051 0.000 1.002 149 Q CA 2.173 57.924 55.803 -0.086 0.000 0.868 149 Q CB -0.175 28.484 28.738 -0.131 0.000 0.931 149 Q HN 0.489 nan 8.270 nan 0.000 0.414 150 L N 1.276 122.478 121.223 -0.034 0.000 2.201 150 L HA -0.134 4.206 4.340 0.000 0.000 0.212 150 L C 1.431 178.290 176.870 -0.019 0.000 1.105 150 L CA 1.798 56.623 54.840 -0.024 0.000 0.775 150 L CB -0.323 41.726 42.059 -0.017 0.000 0.913 150 L HN 0.245 nan 8.230 nan 0.000 0.440 151 D N -0.760 119.634 120.400 -0.010 0.000 2.144 151 D HA -0.198 4.442 4.640 0.000 0.000 0.200 151 D C 2.217 178.514 176.300 -0.004 0.000 0.978 151 D CA 1.602 55.600 54.000 -0.003 0.000 0.833 151 D CB -0.135 40.674 40.800 0.016 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.036 119.600 0.002 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.595 176.300 -0.003 0.000 1.065 152 M CA 1.000 56.304 55.300 0.007 0.000 1.122 152 M CB -0.170 32.431 32.600 0.000 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.262 115.954 115.700 -0.015 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.371 174.600 -0.013 0.000 1.032 153 S CA 1.074 59.267 58.200 -0.012 0.000 1.005 153 S CB -0.318 62.872 63.200 -0.017 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.051 121.232 120.200 -0.032 0.000 2.106 154 E HA -0.049 4.301 4.350 0.000 0.000 0.192 154 E C 2.098 178.643 176.600 -0.092 0.000 0.984 154 E CA 0.554 56.914 56.400 -0.066 0.000 0.806 154 E CB -0.484 29.171 29.700 -0.076 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.786 121.969 121.223 -0.066 0.000 2.109 155 L HA -0.022 4.318 4.340 0.000 0.000 0.207 155 L C 2.181 179.027 176.870 -0.040 0.000 1.086 155 L CA 1.671 56.463 54.840 -0.080 0.000 0.760 155 L CB -0.560 41.490 42.059 -0.014 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.050 122.820 0.006 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.725 177.584 0.052 0.000 1.190 156 A CA 1.790 53.847 52.037 0.034 0.000 0.617 156 A CB -1.045 17.976 19.000 0.036 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.302 120.134 120.400 0.060 0.000 2.190 157 D HA -0.144 4.496 4.640 0.000 0.000 0.200 157 D C 1.732 178.204 176.300 0.285 0.000 0.992 157 D CA 1.252 55.351 54.000 0.165 0.000 0.854 157 D CB -0.169 40.714 40.800 0.138 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.727 121.223 0.024 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.435 176.870 0.043 0.000 1.076 158 L CA 0.445 55.229 54.840 -0.093 0.000 0.761 158 L CB -0.154 41.697 42.059 -0.346 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.307 120.254 120.570 -0.014 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.437 176.117 0.052 0.000 1.084 159 I CA 1.224 62.520 61.300 -0.007 0.000 1.365 159 I CB -0.177 37.813 38.000 -0.017 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.311 121.575 121.223 0.069 0.000 2.353 160 L HA -0.157 4.183 4.340 0.000 0.000 0.220 160 L C 0.807 177.701 176.870 0.041 0.000 1.133 160 L CA 1.096 55.970 54.840 0.058 0.000 0.798 160 L CB -0.692 41.400 42.059 0.055 0.000 0.922 160 L HN 0.377 nan 8.230 nan 0.000 0.445 161 N N -1.429 117.320 118.700 0.083 0.000 3.061 161 N HA 0.320 5.060 4.740 0.000 0.000 0.346 161 N C -0.649 174.837 175.510 -0.040 0.000 1.392 161 N CA -0.739 52.282 53.050 -0.047 0.000 0.762 161 N CB 1.025 39.383 38.487 -0.216 0.000 1.367 161 N HN -0.102 nan 8.380 nan 0.000 0.607 162 E N -0.607 119.412 120.200 -0.301 0.000 2.256 162 E HA 0.474 4.824 4.350 0.000 0.000 0.267 162 E C -1.980 174.461 176.600 -0.265 0.000 0.892 162 E CA -0.525 55.755 56.400 -0.200 0.000 0.775 162 E CB 1.173 30.732 29.700 -0.235 0.000 1.207 162 E HN 0.371 nan 8.360 nan 0.000 0.420 163 W N 3.929 125.176 121.300 -0.089 0.000 3.216 163 W HA 0.346 5.006 4.660 0.000 0.000 0.335 163 W C -1.471 175.020 176.519 -0.047 0.000 1.077 163 W CA -0.607 56.689 57.345 -0.081 0.000 1.252 163 W CB 1.211 30.619 29.460 -0.085 0.000 1.312 163 W HN 0.327 nan 8.180 nan 0.000 0.446 164 L N 4.785 126.092 121.223 0.140 0.000 2.268 164 L HA 0.511 4.851 4.340 0.000 0.000 0.289 164 L C -0.287 176.668 176.870 0.141 0.000 1.064 164 L CA -0.304 54.587 54.840 0.085 0.000 0.824 164 L CB -0.174 41.869 42.059 -0.027 0.000 1.202 164 L HN 0.444 nan 8.230 nan 0.000 0.433 165 c N 3.170 121.852 118.600 0.135 0.000 2.561 165 c HA 0.651 5.221 4.570 0.000 0.000 0.319 165 c C -0.143 173.839 174.090 -0.180 0.000 1.198 165 c CA -1.297 55.036 56.329 0.008 0.000 1.665 165 c CB 1.819 44.347 42.510 0.030 0.000 2.258 165 c HN 0.717 nan 8.230 nan 0.000 0.493 166 N N 1.956 120.533 118.700 -0.205 0.000 2.272 166 N HA 0.553 5.293 4.740 0.000 0.000 0.305 166 N C -2.943 172.398 175.510 -0.280 0.000 1.103 166 N CA -0.932 51.975 53.050 -0.239 0.000 0.791 166 N CB 2.205 40.637 38.487 -0.093 0.000 1.356 166 N HN 0.455 nan 8.380 nan 0.000 0.486 167 P HA 0.236 nan 4.420 nan 0.000 0.275 167 P C -0.831 176.378 177.300 -0.153 0.000 1.228 167 P CA -0.080 62.924 63.100 -0.160 0.000 0.786 167 P CB 1.001 32.691 31.700 -0.018 0.000 0.927 168 M N 1.712 121.196 119.600 -0.194 0.000 2.383 168 M HA 0.270 4.750 4.480 0.000 0.000 0.325 168 M C 0.046 176.268 176.300 -0.129 0.000 1.092 168 M CA -0.396 54.749 55.300 -0.259 0.000 0.961 168 M CB 1.878 34.135 32.600 -0.573 0.000 1.672 168 M HN 0.224 nan 8.290 nan 0.000 0.438 169 D N 3.587 123.992 120.400 0.010 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.221 176.300 0.188 0.000 1.101 169 D CA -0.132 53.927 54.000 0.099 0.000 0.906 169 D CB 0.611 41.519 40.800 0.181 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.415 122.058 120.570 0.122 0.000 2.315 170 I HA -0.296 3.874 4.170 0.000 0.000 0.251 170 I C 2.067 178.202 176.117 0.031 0.000 1.125 170 I CA 0.940 62.349 61.300 0.181 0.000 1.392 170 I CB -0.079 37.970 38.000 0.081 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.204 115.759 114.554 0.000 0.000 2.643 171 T HA -0.077 4.273 4.350 0.000 0.000 0.264 171 T C 1.664 176.287 174.700 -0.128 0.000 1.045 171 T CA 1.104 63.167 62.100 -0.061 0.000 1.155 171 T CB -0.080 68.763 68.868 -0.043 0.000 0.863 171 T HN 0.111 nan 8.240 nan 0.000 0.420 172 L N -0.915 120.223 121.223 -0.141 0.000 2.529 172 L HA 0.350 4.690 4.340 0.000 0.000 0.223 172 L C -0.351 176.133 176.870 -0.642 0.000 1.113 172 L CA 0.640 55.240 54.840 -0.399 0.000 0.861 172 L CB -1.071 40.668 42.059 -0.534 0.000 1.012 172 L HN 0.315 nan 8.230 nan 0.000 0.461 173 Y N -2.447 117.799 120.300 -0.091 0.000 2.504 173 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 173 Y C -0.608 175.084 175.900 -0.347 0.000 1.023 173 Y CA -1.079 56.968 58.100 -0.089 0.000 1.020 173 Y CB 1.263 39.756 38.460 0.055 0.000 1.282 173 Y HN -0.182 nan 8.280 nan 0.000 0.454 174 Y N 3.186 123.467 120.300 -0.031 0.000 2.600 174 Y HA 0.212 4.762 4.550 0.000 0.000 0.351 174 Y C -0.411 175.424 175.900 -0.108 0.000 1.042 174 Y CA -0.891 57.092 58.100 -0.196 0.000 1.333 174 Y CB -0.464 37.952 38.460 -0.073 0.000 1.172 174 Y HN 0.415 nan 8.280 nan 0.000 0.517 175 Y N 0.335 120.737 120.300 0.171 0.000 2.326 175 Y HA 0.576 5.126 4.550 0.000 0.000 0.324 175 Y C -0.077 175.963 175.900 0.234 0.000 1.291 175 Y CA -1.601 56.589 58.100 0.149 0.000 1.348 175 Y CB 0.613 39.087 38.460 0.023 0.000 1.294 175 Y HN 0.501 nan 8.280 nan 0.000 0.525 176 Q N -0.398 119.659 119.800 0.428 0.000 2.391 176 Q HA 0.455 4.795 4.340 0.000 0.000 0.279 176 Q C -1.867 174.246 176.000 0.188 0.000 1.028 176 Q CA -1.106 54.820 55.803 0.205 0.000 0.836 176 Q CB 2.023 30.790 28.738 0.048 0.000 1.414 176 Q HN 0.762 nan 8.270 nan 0.000 0.397 177 Q N 0.764 120.550 119.800 -0.023 0.000 2.230 177 Q HA 0.354 4.694 4.340 0.000 0.000 0.248 177 Q C -0.075 175.896 176.000 -0.049 0.000 0.915 177 Q CA -0.038 55.718 55.803 -0.079 0.000 0.900 177 Q CB 1.640 30.187 28.738 -0.317 0.000 1.229 177 Q HN 0.823 nan 8.270 nan 0.000 0.439 178 T N -0.293 114.247 114.554 -0.023 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.746 174.700 -0.033 0.000 1.020 178 T CA 0.652 62.741 62.100 -0.019 0.000 1.145 178 T CB 0.190 69.057 68.868 -0.001 0.000 0.876 178 T HN 0.699 nan 8.240 nan 0.000 0.449 179 D N 0.533 120.910 120.400 -0.038 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.448 176.718 176.300 -0.050 0.000 1.102 179 D CA -0.575 53.400 54.000 -0.042 0.000 1.108 179 D CB 1.140 41.917 40.800 -0.038 0.000 1.444 179 D HN 0.264 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.571 120.200 -0.049 0.000 2.510 180 E HA -0.047 4.303 4.350 0.000 0.000 0.202 180 E C 0.619 177.189 176.600 -0.049 0.000 1.072 180 E CA 0.672 57.042 56.400 -0.050 0.000 0.883 180 E CB -0.159 29.512 29.700 -0.048 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.700 123.490 122.820 -0.051 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.899 177.584 0.007 0.000 1.221 181 A CA -0.461 51.542 52.037 -0.056 0.000 0.946 181 A CB 0.265 19.204 19.000 -0.102 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.566 120.268 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.513 175.510 -0.020 0.000 0.982 182 N CA 0.089 53.155 53.050 0.026 0.000 0.941 182 N CB 0.497 38.984 38.487 -0.000 0.000 1.120 182 N HN 0.059 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.389 120.400 0.070 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.834 175.801 176.600 0.060 0.000 0.973 183 K CA -0.512 55.755 56.287 -0.032 0.000 0.828 183 K CB 1.588 34.137 32.500 0.080 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.818 124.085 121.300 -0.055 0.000 2.282 184 W HA 0.429 5.089 4.660 0.000 0.000 0.322 184 W C -0.015 176.415 176.519 -0.150 0.000 1.011 184 W CA -0.958 56.328 57.345 -0.099 0.000 1.392 184 W CB -0.307 29.111 29.460 -0.069 0.000 1.215 184 W HN 0.282 nan 8.180 nan 0.000 0.394 185 I N 4.359 124.922 120.570 -0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.493 176.117 -0.087 0.000 1.033 185 I CA -0.094 61.111 61.300 -0.158 0.000 1.253 185 I CB 0.434 38.194 38.000 -0.399 0.000 1.396 185 I HN 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.801 123.467 115.700 -0.057 0.000 2.532 186 S HA 0.923 5.393 4.470 0.000 0.000 0.301 186 S C -0.447 174.131 174.600 -0.037 0.000 1.083 186 S CA -0.877 57.306 58.200 -0.028 0.000 1.025 186 S CB 2.269 65.463 63.200 -0.010 0.000 1.056 186 S HN 0.689 nan 8.310 nan 0.000 0.494 187 M N 0.292 119.889 119.600 -0.006 0.000 2.490 187 M HA 0.848 5.328 4.480 0.000 0.000 0.286 187 M C -0.548 175.762 176.300 0.016 0.000 1.185 187 M CA -0.528 54.766 55.300 -0.009 0.000 0.912 187 M CB 1.549 34.129 32.600 -0.033 0.000 1.744 187 M HN 1.103 nan 8.290 nan 0.000 0.494 188 G N 0.930 109.735 108.800 0.008 0.000 2.367 188 G HA2 0.285 4.245 3.960 0.000 0.000 0.272 188 G HA3 0.285 4.245 3.960 0.000 0.000 0.272 188 G C -0.376 174.532 174.900 0.013 0.000 1.271 188 G CA -0.012 45.097 45.100 0.014 0.000 0.893 188 G HN 0.737 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.071 115.700 0.014 0.000 2.365 189 S HA 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.909 174.600 0.014 0.000 1.037 189 S CA 2.003 60.212 58.200 0.016 0.000 1.060 189 S CB -0.319 62.889 63.200 0.013 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.176 115.700 0.010 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.559 174.600 0.007 0.000 1.161 190 S CA -0.667 57.539 58.200 0.010 0.000 1.113 190 S CB 0.853 64.058 63.200 0.009 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.073 123.677 118.600 0.008 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.281 174.379 174.090 0.014 0.000 1.183 191 c CA 0.016 56.350 56.329 0.008 0.000 1.692 191 c CB -0.981 41.532 42.510 0.005 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.016 121.578 114.554 0.014 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.367 174.351 174.700 0.031 0.000 1.040 192 T CA -0.059 62.054 62.100 0.021 0.000 0.977 192 T CB 0.325 69.200 68.868 0.012 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.052 120.570 0.054 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.196 176.384 176.117 0.118 0.000 0.994 193 I CA -0.792 60.559 61.300 0.086 0.000 1.191 193 I CB 1.270 39.340 38.000 0.116 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.396 125.881 120.400 0.141 0.000 2.221 194 K HA 0.762 5.082 4.320 0.000 0.000 0.258 194 K C -1.079 175.729 176.600 0.347 0.000 0.944 194 K CA -0.764 55.651 56.287 0.213 0.000 0.823 194 K CB 3.025 35.636 32.500 0.184 0.000 1.113 194 K HN 0.269 nan 8.250 nan 0.000 0.431 195 V N 1.328 121.419 119.914 0.295 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.103 174.906 176.094 -0.140 0.000 1.084 195 V CA -0.811 61.605 62.300 0.195 0.000 0.963 195 V CB 1.991 33.912 31.823 0.162 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.551 124.945 118.600 -0.342 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.761 171.148 174.090 -0.303 0.000 1.058 196 c CA -1.869 54.100 56.329 -0.600 0.000 1.368 196 c CB 1.127 42.823 42.510 -1.357 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 -0.962 176.332 177.300 -0.011 0.000 1.205 197 P CA 0.532 63.540 63.100 -0.153 0.000 0.765 197 P CB 0.721 32.293 31.700 -0.213 0.000 0.828 198 L N 3.525 124.811 121.223 0.105 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.207 176.870 -0.006 0.000 1.024 198 L CA -0.947 53.888 54.840 -0.008 0.000 0.810 198 L CB 1.119 43.132 42.059 -0.076 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.563 118.700 -0.043 0.000 2.364 199 N HA 0.041 4.781 4.740 0.000 0.000 0.264 199 N C 0.570 176.053 175.510 -0.045 0.000 1.263 199 N CA -0.168 52.864 53.050 -0.031 0.000 0.959 199 N CB 0.661 39.127 38.487 -0.035 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.576 111.958 114.554 -0.033 0.000 3.541 200 T HA -0.003 4.347 4.350 0.000 0.000 0.255 200 T C 0.542 175.212 174.700 -0.050 0.000 1.158 200 T CA 0.529 62.608 62.100 -0.035 0.000 1.000 200 T CB -0.274 68.581 68.868 -0.021 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.587 119.800 -0.072 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.373 176.000 -0.130 0.000 0.803 201 Q CA 0.277 56.032 55.803 -0.080 0.000 0.967 201 Q CB 0.754 29.455 28.738 -0.063 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 114.926 114.554 -0.195 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.367 174.151 174.700 -0.304 0.000 1.495 202 T CA 0.235 62.110 62.100 -0.376 0.000 2.723 202 T CB -1.301 67.338 68.868 -0.381 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.119 122.234 121.223 -0.180 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.049 176.870 -0.101 0.000 1.022 203 L CA -0.070 54.701 54.840 -0.115 0.000 0.812 203 L CB 0.868 42.882 42.059 -0.075 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.702 110.455 108.800 -0.079 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 -0.568 174.285 174.900 -0.078 0.000 1.216 204 G CA -0.155 44.890 45.100 -0.092 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.797 121.313 120.570 -0.090 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.822 176.892 176.117 -0.079 0.000 1.074 205 I CA 0.445 61.705 61.300 -0.068 0.000 1.124 205 I CB 0.457 38.426 38.000 -0.052 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.550 108.800 -0.062 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 -0.094 174.765 174.900 -0.068 0.000 0.984 206 G CA -0.039 45.028 45.100 -0.056 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.787 116.762 118.600 -0.084 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.472 173.586 174.090 -0.054 0.000 1.340 207 c CA -1.692 54.581 56.329 -0.092 0.000 1.265 207 c CB 1.192 43.545 42.510 -0.262 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.274 123.510 121.223 0.023 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.636 176.870 0.157 0.000 1.024 208 L CA 0.032 54.911 54.840 0.066 0.000 0.826 208 L CB 1.824 43.931 42.059 0.080 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.879 114.554 0.121 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.164 174.700 0.279 0.000 1.170 209 T CA 1.586 63.832 62.100 0.243 0.000 1.072 209 T CB -0.406 68.594 68.868 0.220 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.521 115.195 114.554 0.200 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.118 174.700 0.101 0.000 1.040 210 T CA 0.242 62.418 62.100 0.127 0.000 1.133 210 T CB 0.065 68.979 68.868 0.078 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.903 122.387 120.400 0.141 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.415 176.300 0.106 0.000 1.088 211 D CA -0.252 53.793 54.000 0.076 0.000 0.854 211 D CB 1.462 42.301 40.800 0.065 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.082 114.554 -0.182 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.493 176.137 174.700 -0.092 0.000 1.164 212 T CA 0.631 62.401 62.100 -0.549 0.000 1.075 212 T CB -0.007 68.411 68.868 -0.749 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.727 124.562 122.820 0.024 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.038 177.584 0.119 0.000 1.161 213 A CA 0.989 53.057 52.037 0.052 0.000 0.782 213 A CB -0.634 18.383 19.000 0.029 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.624 114.554 0.220 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.149 174.700 0.234 0.000 1.035 214 T CA -0.459 61.755 62.100 0.190 0.000 0.941 214 T CB -0.415 68.540 68.868 0.145 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.950 122.904 119.950 0.006 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.659 175.800 0.004 0.000 1.256 215 F CA -0.982 57.022 58.000 0.006 0.000 1.275 215 F CB 0.385 39.392 39.000 0.012 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.720 121.001 120.200 0.134 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.884 175.780 176.600 0.108 0.000 0.900 216 E CA -0.564 55.881 56.400 0.074 0.000 0.755 216 E CB 1.239 30.939 29.700 -0.001 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.182 120.200 0.093 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.529 177.171 176.600 0.069 0.000 1.035 217 E CA -0.190 56.261 56.400 0.085 0.000 0.873 217 E CB 0.663 30.402 29.700 0.064 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.310 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.020 176.094 0.062 0.000 1.442 218 V CA 0.208 62.551 62.300 0.071 0.000 1.097 218 V CB 0.249 32.127 31.823 0.092 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.556 122.820 0.057 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.230 177.584 0.037 0.000 1.044 219 A CA -0.015 52.049 52.037 0.044 0.000 0.911 219 A CB 0.798 19.828 19.000 0.050 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 0.019 0.000 1.239 220 T CA 0.738 62.852 62.100 0.023 0.000 1.071 220 T CB 0.641 69.522 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.424 122.820 0.017 0.000 2.648 221 A HA -0.120 4.200 4.320 0.000 0.000 0.297 221 A C 0.384 177.976 177.584 0.015 0.000 1.467 221 A CA 0.344 52.390 52.037 0.015 0.000 0.731 221 A CB -1.355 17.653 19.000 0.014 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.905 120.200 0.013 0.000 2.254 222 E HA 0.425 4.775 4.350 0.000 0.000 0.261 222 E C 0.848 177.451 176.600 0.005 0.000 1.051 222 E CA -0.674 55.731 56.400 0.009 0.000 0.902 222 E CB 0.701 30.404 29.700 0.004 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.199 120.400 0.003 0.000 2.352 223 K HA 0.164 4.484 4.320 0.000 0.000 0.194 223 K C -0.074 176.512 176.600 -0.023 0.000 1.038 223 K CA 0.079 56.366 56.287 0.000 0.000 1.023 223 K CB 0.453 32.962 32.500 0.015 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.220 121.420 121.223 -0.038 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.998 174.830 176.870 -0.069 0.000 0.935 224 L CA -0.589 54.205 54.840 -0.077 0.000 0.891 224 L CB 2.269 44.262 42.059 -0.109 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.309 126.176 119.914 -0.079 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.555 176.094 -0.080 0.000 1.071 225 V CA -0.332 61.934 62.300 -0.057 0.000 0.894 225 V CB 2.091 33.908 31.823 -0.011 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.812 120.570 -0.089 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.403 176.117 -0.037 0.000 1.058 226 I CA -0.089 61.143 61.300 -0.113 0.000 1.202 226 I CB 1.499 39.393 38.000 -0.176 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.469 118.037 114.554 0.023 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.328 174.700 -0.089 0.000 0.995 227 T CA -0.515 61.612 62.100 0.045 0.000 1.092 227 T CB 1.588 70.587 68.868 0.218 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.010 122.343 120.400 -0.112 0.000 2.757 228 D HA 0.462 5.102 4.640 0.000 0.000 0.249 228 D C -0.956 175.238 176.300 -0.177 0.000 1.168 228 D CA -0.450 53.434 54.000 -0.194 0.000 0.870 228 D CB 1.913 42.652 40.800 -0.103 0.000 1.411 228 D HN 0.315 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.377 119.914 -0.280 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.515 176.566 176.094 -0.071 0.000 1.104 229 V CA -1.112 61.130 62.300 -0.096 0.000 1.006 229 V CB 1.772 33.627 31.823 0.054 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.280 119.914 0.040 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.594 176.094 -0.034 0.000 1.004 230 V CA 0.405 62.712 62.300 0.012 0.000 1.150 230 V CB -0.644 31.210 31.823 0.052 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.635 124.997 120.400 -0.063 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.430 176.300 -0.051 0.000 1.137 231 D CA 1.621 55.575 54.000 -0.076 0.000 0.868 231 D CB 1.014 41.776 40.800 -0.062 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.858 108.800 -0.057 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 -0.202 174.683 174.900 -0.025 0.000 1.062 232 G CA 0.001 45.083 45.100 -0.031 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N -0.180 119.695 119.914 -0.066 0.000 2.733 233 V HA 0.482 4.602 4.120 0.000 0.000 0.306 233 V C -0.253 175.756 176.094 -0.141 0.000 1.084 233 V CA -1.537 60.744 62.300 -0.031 0.000 0.905 233 V CB 2.024 33.911 31.823 0.107 0.000 1.010 233 V HN 0.295 nan 8.190 nan 0.000 0.424 234 N N 2.237 120.952 118.700 0.025 0.000 2.530 234 N HA 0.491 5.231 4.740 0.000 0.000 0.277 234 N C -0.649 175.047 175.510 0.310 0.000 1.168 234 N CA -0.138 52.964 53.050 0.087 0.000 0.979 234 N CB 0.360 38.913 38.487 0.109 0.000 1.141 234 N HN 0.774 nan 8.380 nan 0.000 0.459 235 H N -0.916 118.279 119.070 0.210 0.000 2.759 235 H HA 0.243 4.799 4.556 0.000 0.000 0.354 235 H C -0.648 174.693 175.328 0.022 0.000 1.074 235 H CA -1.149 55.006 56.048 0.179 0.000 1.226 235 H CB 1.933 31.895 29.762 0.334 0.000 1.648 235 H HN 0.310 nan 8.280 nan 0.000 0.529 236 K N 3.036 123.559 120.400 0.204 0.000 2.297 236 K HA 0.246 4.566 4.320 0.000 0.000 0.286 236 K C -1.383 175.259 176.600 0.070 0.000 1.053 236 K CA -0.495 55.736 56.287 -0.093 0.000 0.940 236 K CB 0.498 33.055 32.500 0.096 0.000 1.019 236 K HN 0.349 nan 8.250 nan 0.000 0.475 237 L N 3.217 124.405 121.223 -0.060 0.000 2.334 237 L HA 0.479 4.819 4.340 0.000 0.000 0.275 237 L C -1.219 175.737 176.870 0.143 0.000 1.036 237 L CA 0.010 54.949 54.840 0.165 0.000 0.807 237 L CB 1.738 43.975 42.059 0.297 0.000 1.231 237 L HN 0.876 nan 8.230 nan 0.000 0.438 238 D N 3.149 123.635 120.400 0.144 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.200 175.101 176.300 0.002 0.000 1.229 238 D CA -0.231 53.762 54.000 -0.010 0.000 0.914 238 D CB 0.842 41.511 40.800 -0.219 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.477 121.391 119.914 0.000 0.000 3.109 239 V HA 0.472 4.592 4.120 0.000 0.000 0.317 239 V C 1.215 177.295 176.094 -0.023 0.000 1.074 239 V CA -0.711 61.587 62.300 -0.004 0.000 1.033 239 V CB 1.716 33.531 31.823 -0.013 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.094 114.554 -0.018 0.000 3.540 240 T HA 0.064 4.414 4.350 0.000 0.000 0.269 240 T C 1.269 175.957 174.700 -0.020 0.000 1.481 240 T CA 0.166 62.252 62.100 -0.022 0.000 1.224 240 T CB -0.576 68.282 68.868 -0.016 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.523 114.016 114.554 -0.024 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.138 176.826 174.700 -0.019 0.000 1.104 241 T CA 1.168 63.254 62.100 -0.023 0.000 1.118 241 T CB -0.636 68.216 68.868 -0.027 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.821 122.820 -0.018 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.704 180.282 177.584 -0.010 0.000 1.190 242 A CA 2.352 54.380 52.037 -0.014 0.000 0.617 242 A CB -1.235 17.756 19.000 -0.015 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.198 109.352 114.554 -0.008 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.319 175.018 174.700 -0.002 0.000 1.058 243 T CA 0.272 62.371 62.100 -0.003 0.000 0.988 243 T CB -0.619 68.249 68.868 0.000 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.490 118.600 -0.006 0.000 2.719 244 c HA 0.814 5.384 4.570 0.000 0.000 0.327 244 c C -0.079 174.005 174.090 -0.011 0.000 1.238 244 c CA -0.489 55.837 56.329 -0.005 0.000 1.727 244 c CB 1.899 44.405 42.510 -0.007 0.000 2.256 244 c HN 0.454 nan 8.230 nan 0.000 0.489 245 T N 2.269 116.819 114.554 -0.006 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.038 173.649 174.700 -0.022 0.000 0.993 245 T CA -0.071 62.021 62.100 -0.014 0.000 0.975 245 T CB 0.902 69.772 68.868 0.003 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 3.786 124.315 120.570 -0.067 0.000 2.433 246 I HA 0.644 4.814 4.170 0.000 0.000 0.292 246 I C -0.959 175.062 176.117 -0.160 0.000 1.001 246 I CA -0.808 60.428 61.300 -0.106 0.000 1.119 246 I CB 0.724 38.634 38.000 -0.150 0.000 1.289 246 I HN 0.364 nan 8.210 nan 0.000 0.438 247 R N 5.364 125.792 120.500 -0.120 0.000 2.744 247 R HA 0.304 4.644 4.340 0.000 0.000 0.279 247 R C -0.858 175.376 176.300 -0.111 0.000 0.977 247 R CA -0.839 55.174 56.100 -0.145 0.000 0.906 247 R CB 1.651 31.894 30.300 -0.095 0.000 1.197 247 R HN 0.658 nan 8.270 nan 0.000 0.463 248 N N 1.870 120.494 118.700 -0.127 0.000 2.439 248 N HA 0.146 4.886 4.740 0.000 0.000 0.243 248 N C -0.935 174.610 175.510 0.058 0.000 1.088 248 N CA -0.214 52.851 53.050 0.024 0.000 0.940 248 N CB 0.484 38.961 38.487 -0.017 0.000 1.180 248 N HN 0.391 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.755 118.600 0.119 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.308 174.090 0.238 0.000 1.229 249 c CA -1.062 55.363 56.329 0.160 0.000 1.867 249 c CB 1.044 43.645 42.510 0.151 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.175 122.692 120.400 0.194 0.000 2.235 250 K HA 0.370 4.690 4.320 0.000 0.000 0.266 250 K C -0.179 176.450 176.600 0.048 0.000 0.980 250 K CA -0.369 55.983 56.287 0.108 0.000 0.849 250 K CB 2.166 34.681 32.500 0.024 0.000 1.098 250 K HN 0.744 nan 8.250 nan 0.000 0.445 251 K N 2.331 122.636 120.400 -0.158 0.000 2.488 251 K HA 0.441 4.761 4.320 0.000 0.000 0.255 251 K C 0.061 176.365 176.600 -0.494 0.000 1.036 251 K CA -0.318 55.562 56.287 -0.677 0.000 0.990 251 K CB 0.515 32.289 32.500 -1.210 0.000 1.304 251 K HN 0.432 nan 8.250 nan 0.000 0.505 252 L N -2.026 118.848 121.223 -0.581 0.000 1.972 252 L HA 0.158 4.498 4.340 0.000 0.000 0.292 252 L C -0.818 175.860 176.870 -0.319 0.000 0.581 252 L CA 0.810 55.432 54.840 -0.363 0.000 1.200 252 L CB -0.638 41.251 42.059 -0.284 0.000 1.666 252 L HN 0.765 nan 8.230 nan 0.000 0.335 253 G N 2.647 111.293 108.800 -0.256 0.000 2.195 253 G HA2 0.379 4.339 3.960 0.000 0.000 0.264 253 G HA3 0.379 4.339 3.960 0.000 0.000 0.264 253 G C -2.472 172.321 174.900 -0.179 0.000 1.148 253 G CA -0.020 44.968 45.100 -0.186 0.000 1.023 253 G HN 0.365 nan 8.290 nan 0.000 0.429 254 P HA 0.019 nan 4.420 nan 0.000 0.273 254 P C 0.104 177.367 177.300 -0.061 0.000 1.252 254 P CA -0.067 62.973 63.100 -0.101 0.000 0.809 254 P CB 0.510 32.170 31.700 -0.067 0.000 1.017 255 R N 1.136 121.622 120.500 -0.023 0.000 2.393 255 R HA 0.194 4.534 4.340 0.000 0.000 0.310 255 R C 0.247 176.555 176.300 0.013 0.000 0.968 255 R CA -0.459 55.640 56.100 -0.001 0.000 0.867 255 R CB 0.896 31.208 30.300 0.020 0.000 1.124 255 R HN 0.439 nan 8.270 nan 0.000 0.450 256 E N 2.378 122.583 120.200 0.008 0.000 2.303 256 E HA 0.109 4.459 4.350 0.000 0.000 0.211 256 E C 0.026 176.639 176.600 0.022 0.000 1.223 256 E CA 0.001 56.413 56.400 0.021 0.000 1.344 256 E CB 0.053 29.758 29.700 0.008 0.000 1.299 256 E HN 0.450 nan 8.360 nan 0.000 0.441 257 N N -0.621 118.104 118.700 0.041 0.000 3.067 257 N HA -0.020 4.720 4.740 0.000 0.000 0.213 257 N C 0.367 175.951 175.510 0.125 0.000 1.522 257 N CA -0.384 52.705 53.050 0.065 0.000 1.273 257 N CB 0.003 38.498 38.487 0.014 0.000 0.931 257 N HN 0.040 nan 8.380 nan 0.000 0.799 258 V N 1.763 121.738 119.914 0.102 0.000 2.931 258 V HA 0.167 4.287 4.120 0.000 0.000 0.290 258 V C -0.155 176.009 176.094 0.118 0.000 1.315 258 V CA 0.672 63.040 62.300 0.114 0.000 1.393 258 V CB 0.128 31.998 31.823 0.078 0.000 0.887 258 V HN 0.573 nan 8.190 nan 0.000 0.520 259 A N 6.760 129.660 122.820 0.132 0.000 3.082 259 A HA 0.570 4.890 4.320 0.000 0.000 0.328 259 A C -0.548 177.104 177.584 0.114 0.000 1.089 259 A CA -0.435 51.674 52.037 0.120 0.000 0.802 259 A CB 0.706 19.787 19.000 0.135 0.000 1.138 259 A HN 1.006 nan 8.150 nan 0.000 0.474 260 V N 2.852 122.824 119.914 0.097 0.000 2.475 260 V HA -0.032 4.088 4.120 0.000 0.000 0.292 260 V C 0.301 176.449 176.094 0.091 0.000 1.003 260 V CA 1.078 63.434 62.300 0.094 0.000 1.120 260 V CB -0.423 31.447 31.823 0.078 0.000 0.937 260 V HN 0.604 nan 8.190 nan 0.000 0.476 261 I N 5.277 125.910 120.570 0.105 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.476 176.117 0.101 0.000 0.998 261 I CA -0.094 61.263 61.300 0.094 0.000 1.227 261 I CB 1.221 39.279 38.000 0.096 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.780 119.800 0.084 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.222 174.832 176.000 0.089 0.000 0.942 262 Q CA -0.613 55.245 55.803 0.092 0.000 0.939 262 Q CB 1.567 30.349 28.738 0.073 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.047 123.024 119.914 0.106 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.795 176.094 0.105 0.000 1.030 263 V CA 0.030 62.378 62.300 0.079 0.000 0.881 263 V CB 0.584 32.416 31.823 0.016 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.618 108.800 0.088 0.000 2.796 264 G HA2 0.346 4.306 3.960 0.000 0.000 0.226 264 G HA3 0.346 4.306 3.960 0.000 0.000 0.226 264 G C 0.580 175.600 174.900 0.200 0.000 1.381 264 G CA -0.084 45.056 45.100 0.066 0.000 0.867 264 G HN 2.430 nan 8.290 nan 0.000 0.552 265 G N -1.487 107.404 108.800 0.152 0.000 2.833 265 G HA2 0.357 4.317 3.960 0.000 0.000 0.260 265 G HA3 0.357 4.317 3.960 0.000 0.000 0.260 265 G C 0.671 175.666 174.900 0.159 0.000 1.412 265 G CA 1.800 47.084 45.100 0.306 0.000 0.986 265 G HN 3.225 nan 8.290 nan 0.000 0.556 266 S N 0.738 116.537 115.700 0.166 0.000 2.482 266 S HA 0.507 4.977 4.470 0.000 0.000 0.295 266 S C -1.692 172.951 174.600 0.072 0.000 1.038 266 S CA 0.390 58.644 58.200 0.090 0.000 0.968 266 S CB 1.602 64.845 63.200 0.071 0.000 1.182 266 S HN 1.782 nan 8.310 nan 0.000 0.441 267 D N 1.034 121.463 120.400 0.048 0.000 2.362 267 D HA 0.565 5.205 4.640 0.000 0.000 0.247 267 D C -0.967 175.337 176.300 0.008 0.000 1.050 267 D CA -0.999 53.014 54.000 0.022 0.000 0.839 267 D CB 1.908 42.719 40.800 0.019 0.000 1.283 267 D HN 0.411 nan 8.370 nan 0.000 0.477 268 V N 3.311 123.219 119.914 -0.009 0.000 2.327 268 V HA 0.230 4.350 4.120 0.000 0.000 0.272 268 V C -0.508 175.573 176.094 -0.023 0.000 1.019 268 V CA -0.650 61.644 62.300 -0.011 0.000 0.814 268 V CB 0.787 32.605 31.823 -0.009 0.000 1.040 268 V HN 0.526 nan 8.190 nan 0.000 0.440 269 L N 5.056 126.270 121.223 -0.016 0.000 2.260 269 L HA 0.504 4.844 4.340 0.000 0.000 0.289 269 L C 0.026 176.889 176.870 -0.011 0.000 1.057 269 L CA -0.133 54.696 54.840 -0.018 0.000 0.811 269 L CB 1.170 43.224 42.059 -0.008 0.000 1.184 269 L HN 0.509 nan 8.230 nan 0.000 0.429 270 D N 5.761 126.153 120.400 -0.015 0.000 2.473 270 D HA 0.185 4.825 4.640 0.000 0.000 0.226 270 D C 0.609 176.906 176.300 -0.005 0.000 1.089 270 D CA -0.402 53.592 54.000 -0.010 0.000 0.883 270 D CB 1.093 41.886 40.800 -0.012 0.000 1.029 270 D HN 0.553 nan 8.370 nan 0.000 0.517 271 I N 0.936 121.508 120.570 0.002 0.000 3.884 271 I HA 0.186 4.356 4.170 0.000 0.000 0.330 271 I C 0.186 176.316 176.117 0.021 0.000 1.451 271 I CA -0.467 60.841 61.300 0.014 0.000 1.165 271 I CB 0.059 38.072 38.000 0.023 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.020 112.540 114.554 0.009 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.729 174.700 0.009 0.000 1.015 272 T CA -0.224 61.881 62.100 0.009 0.000 1.042 272 T CB 2.563 71.428 68.868 -0.005 0.000 1.055 272 T HN 0.147 nan 8.240 nan 0.000 0.500 273 A N 0.727 123.554 122.820 0.011 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.776 177.584 -0.008 0.000 1.156 273 A CA 0.613 52.652 52.037 0.004 0.000 0.701 273 A CB -0.641 18.363 19.000 0.006 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.789 119.605 120.400 -0.011 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.189 174.104 176.300 -0.012 0.000 1.231 274 D CA -0.874 53.117 54.000 -0.015 0.000 1.075 274 D CB 0.343 41.132 40.800 -0.019 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.121 177.300 -0.011 0.000 1.311 275 P CA 0.550 63.643 63.100 -0.011 0.000 1.044 275 P CB 0.736 32.430 31.700 -0.011 0.000 1.561 276 T N -3.695 110.851 114.554 -0.013 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.688 174.700 -0.013 0.000 1.051 276 T CA 0.992 63.084 62.100 -0.013 0.000 1.141 276 T CB -0.884 67.975 68.868 -0.015 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.383 114.554 -0.015 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.787 174.700 -0.013 0.000 1.014 277 T CA -0.470 61.621 62.100 -0.016 0.000 1.051 277 T CB 1.390 70.246 68.868 -0.020 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.225 127.037 122.820 -0.012 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.810 174.768 177.584 -0.010 0.000 1.166 278 A CA -1.277 50.754 52.037 -0.010 0.000 0.740 278 A CB 0.790 19.785 19.000 -0.008 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.529 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.903 177.300 -0.005 0.000 1.350 279 P CA -0.371 62.722 63.100 -0.011 0.000 0.880 279 P CB 1.707 33.396 31.700 -0.019 0.000 1.018 280 Q N 1.908 121.706 119.800 -0.003 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.149 176.151 176.000 0.003 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.002 0.000 0.805 280 Q CB 1.834 30.573 28.738 0.002 0.000 1.226 280 Q HN 0.573 nan 8.270 nan 0.000 0.476 281 T N -1.648 112.910 114.554 0.008 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.962 175.674 174.700 0.020 0.000 1.019 281 T CA -0.713 61.393 62.100 0.011 0.000 1.013 281 T CB 1.492 70.365 68.868 0.009 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.657 120.872 120.200 0.024 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.719 178.346 176.600 0.045 0.000 0.983 282 E CA 0.622 57.042 56.400 0.033 0.000 0.818 282 E CB -0.053 29.669 29.700 0.037 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.518 121.047 120.500 0.049 0.000 2.535 283 R HA 0.182 4.522 4.340 0.000 0.000 0.233 283 R C 0.796 177.131 176.300 0.058 0.000 1.202 283 R CA 0.060 56.198 56.100 0.063 0.000 1.205 283 R CB -0.802 29.536 30.300 0.063 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.053 121.682 119.600 0.048 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.897 175.427 176.300 0.040 0.000 0.855 284 M CA -0.375 54.951 55.300 0.044 0.000 0.800 284 M CB 0.952 33.572 32.600 0.032 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.315 120.944 119.600 0.048 0.000 2.494 285 M HA 0.669 5.149 4.480 0.000 0.000 0.300 285 M C -0.899 175.425 176.300 0.040 0.000 1.189 285 M CA -0.615 54.709 55.300 0.039 0.000 0.982 285 M CB 1.819 34.444 32.600 0.042 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.630 122.148 120.500 0.030 0.000 2.604 286 R HA 0.730 5.070 4.340 0.000 0.000 0.281 286 R C -2.270 174.045 176.300 0.026 0.000 1.020 286 R CA -0.531 55.590 56.100 0.035 0.000 0.899 286 R CB 1.965 32.285 30.300 0.034 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.992 123.581 120.570 0.033 0.000 2.569 287 I HA 0.291 4.461 4.170 0.000 0.000 0.296 287 I C -0.563 175.572 176.117 0.030 0.000 1.028 287 I CA -1.343 59.970 61.300 0.023 0.000 1.082 287 I CB 2.256 40.264 38.000 0.015 0.000 1.264 287 I HN 0.557 nan 8.210 nan 0.000 0.429 288 N N 5.596 124.309 118.700 0.023 0.000 2.411 288 N HA 0.041 4.781 4.740 0.000 0.000 0.259 288 N C -0.616 174.915 175.510 0.034 0.000 1.103 288 N CA -0.255 52.818 53.050 0.039 0.000 0.954 288 N CB 1.127 39.630 38.487 0.026 0.000 1.085 288 N HN 0.554 nan 8.380 nan 0.000 0.485 289 W N 4.619 125.840 121.300 -0.130 0.000 2.308 289 W HA 0.051 4.711 4.660 0.000 0.000 0.324 289 W C -0.129 176.302 176.519 -0.147 0.000 1.387 289 W CA 0.157 57.381 57.345 -0.201 0.000 1.250 289 W CB 0.536 29.847 29.460 -0.247 0.000 1.257 289 W HN 0.599 nan 8.180 nan 0.000 0.554 290 K N 4.251 124.166 120.400 -0.809 0.000 2.644 290 K HA 0.286 4.606 4.320 0.000 0.000 0.231 290 K C -0.149 175.778 176.600 -1.121 0.000 1.493 290 K CA -0.316 55.582 56.287 -0.649 0.000 0.836 290 K CB 0.487 32.799 32.500 -0.313 0.000 1.853 290 K HN 0.096 nan 8.250 nan 0.000 0.390 291 K N 0.201 120.043 120.400 -0.931 0.000 2.482 291 K HA 0.185 4.505 4.320 0.000 0.000 0.257 291 K C 0.300 176.500 176.600 -0.667 0.000 0.969 291 K CA -0.516 55.297 56.287 -0.789 0.000 0.842 291 K CB 1.383 33.732 32.500 -0.251 0.000 1.359 291 K HN 0.205 nan 8.250 nan 0.000 0.441 292 W N -0.145 120.881 121.300 -0.456 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.620 178.144 176.519 0.009 0.000 1.212 292 W CA 0.382 57.602 57.345 -0.208 0.000 1.271 292 W CB -0.031 29.354 29.460 -0.124 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.790 121.300 0.239 0.000 2.338 293 W HA -0.295 4.365 4.660 0.000 0.000 0.304 293 W C 2.669 179.446 176.519 0.430 0.000 1.212 293 W CA 1.859 59.391 57.345 0.312 0.000 1.264 293 W CB -0.693 28.901 29.460 0.224 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.299 119.800 0.390 0.000 2.084 294 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 294 Q C 1.885 178.012 176.000 0.213 0.000 0.978 294 Q CA 2.496 58.436 55.803 0.227 0.000 0.844 294 Q CB -0.712 28.018 28.738 -0.013 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.271 120.236 119.914 0.083 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.155 176.094 0.065 0.000 1.056 295 V CA 2.190 64.490 62.300 0.000 0.000 1.022 295 V CB -0.798 30.944 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.771 119.950 0.159 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.137 175.800 0.040 0.000 1.097 296 F CA 1.890 59.933 58.000 0.071 0.000 1.264 296 F CB -0.748 38.202 39.000 -0.084 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.705 120.300 0.276 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.671 178.620 175.900 0.081 0.000 1.154 297 Y CA 2.067 60.263 58.100 0.160 0.000 1.149 297 Y CB -1.249 37.307 38.460 0.160 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.689 114.023 114.554 0.263 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.968 174.700 0.238 0.000 1.037 298 T CA 1.555 63.798 62.100 0.239 0.000 1.146 298 T CB -0.755 68.258 68.868 0.241 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.159 119.914 0.172 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.795 176.094 0.158 0.000 1.055 299 V CA 1.425 63.826 62.300 0.168 0.000 1.038 299 V CB -0.665 31.229 31.823 0.118 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.080 119.839 119.914 0.008 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.471 176.094 -0.031 0.000 1.039 300 V CA 2.170 64.358 62.300 -0.187 0.000 1.016 300 V CB -0.630 30.868 31.823 -0.541 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.367 120.400 -0.063 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.760 176.833 176.300 -0.378 0.000 0.972 301 D CA 1.302 55.174 54.000 -0.213 0.000 0.887 301 D CB -0.011 40.599 40.800 -0.317 0.000 0.915 301 D HN 0.665 nan 8.370 nan 0.000 0.497 302 Y N -1.227 119.150 120.300 0.128 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.619 177.616 175.900 0.162 0.000 1.103 302 Y CA -0.551 57.631 58.100 0.137 0.000 1.126 302 Y CB 0.699 39.224 38.460 0.107 0.000 1.197 302 Y HN -0.247 nan 8.280 nan 0.000 0.574 303 V N -0.299 119.800 119.914 0.308 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.098 176.094 0.302 0.000 1.053 303 V CA 2.184 64.652 62.300 0.280 0.000 1.027 303 V CB -0.313 31.690 31.823 0.301 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.879 118.700 0.389 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.597 175.510 0.227 0.000 1.018 304 N CA 1.165 54.424 53.050 0.347 0.000 0.858 304 N CB -0.349 38.356 38.487 0.363 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.917 119.800 0.247 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.424 176.000 0.150 0.000 0.978 305 Q CA 0.790 56.707 55.803 0.190 0.000 0.844 305 Q CB -0.315 28.552 28.738 0.216 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.931 120.570 0.173 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.311 176.117 0.147 0.000 1.102 306 I CA 0.604 61.991 61.300 0.145 0.000 1.385 306 I CB -0.241 37.851 38.000 0.153 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.270 120.570 0.143 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.772 176.117 0.147 0.000 1.102 307 I CA 1.550 62.916 61.300 0.110 0.000 1.385 307 I CB -1.163 36.847 38.000 0.016 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.867 120.740 119.800 0.121 0.000 2.226 308 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 308 Q C 2.000 178.067 176.000 0.112 0.000 0.975 308 Q CA 1.595 57.462 55.803 0.106 0.000 0.866 308 Q CB 0.069 28.857 28.738 0.083 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N 0.301 123.191 122.820 0.116 0.000 2.235 309 A HA -0.014 4.306 4.320 0.000 0.000 0.208 309 A C 1.568 179.222 177.584 0.118 0.000 1.172 309 A CA 0.821 52.918 52.037 0.100 0.000 0.786 309 A CB -0.277 18.775 19.000 0.086 0.000 0.804 309 A HN 0.626 nan 8.150 nan 0.000 0.479 310 M N -4.034 115.668 119.600 0.171 0.000 3.033 310 M HA 0.507 4.987 4.480 0.000 0.000 0.178 310 M C 0.502 176.924 176.300 0.203 0.000 1.565 310 M CA 0.589 56.007 55.300 0.196 0.000 1.488 310 M CB 0.281 33.056 32.600 0.292 0.000 0.877 310 M HN 0.421 nan 8.290 nan 0.000 0.542 311 S N 1.813 117.729 115.700 0.361 0.000 2.918 311 S HA -0.044 4.426 4.470 0.000 0.000 0.837 311 S C -0.057 174.607 174.600 0.106 0.000 0.719 311 S CA 0.336 58.725 58.200 0.315 0.000 1.551 311 S CB -0.437 62.862 63.200 0.166 0.000 1.093 311 S HN 0.834 nan 8.310 nan 0.000 0.622 312 K N 5.997 126.361 120.400 -0.061 0.000 2.437 312 K HA 0.147 4.467 4.320 0.000 0.000 0.198 312 K C 1.565 178.065 176.600 -0.167 0.000 1.024 312 K CA 0.286 56.297 56.287 -0.460 0.000 1.148 312 K CB -0.115 31.586 32.500 -1.333 0.000 0.860 312 K HN 0.679 nan 8.250 nan 0.000 0.515 313 R N 1.164 121.642 120.500 -0.037 0.000 2.096 313 R HA -0.070 4.270 4.340 0.000 0.000 0.235 313 R C 1.499 177.793 176.300 -0.009 0.000 1.127 313 R CA 1.878 57.977 56.100 -0.003 0.000 0.968 313 R CB -0.064 30.251 30.300 0.025 0.000 0.861 313 R HN 0.347 nan 8.270 nan 0.000 0.440 314 S N -0.215 115.475 115.700 -0.016 0.000 2.671 314 S HA 0.054 4.524 4.470 0.000 0.000 0.220 314 S C 0.955 175.552 174.600 -0.005 0.000 0.951 314 S CA -0.477 57.719 58.200 -0.005 0.000 0.932 314 S CB 0.143 63.339 63.200 -0.006 0.000 0.777 314 S HN 0.173 nan 8.310 nan 0.000 0.508 315 R N 1.504 121.985 120.500 -0.032 0.000 1.128 315 R HA 0.526 4.866 4.340 0.000 0.000 0.078 315 R C 1.301 177.598 176.300 -0.006 0.000 0.715 315 R CA 1.079 57.157 56.100 -0.037 0.000 2.061 315 R CB -0.932 29.299 30.300 -0.115 0.000 0.798 315 R HN 0.190 nan 8.270 nan 0.000 0.757 316 S N -1.495 114.195 115.700 -0.015 0.000 4.130 316 S HA -0.337 4.133 4.470 0.000 0.000 0.326 316 S C 1.139 175.744 174.600 0.009 0.000 1.851 316 S CA 1.731 59.933 58.200 0.004 0.000 4.216 316 S CB -1.622 61.585 63.200 0.012 0.000 0.301 316 S HN 0.574 nan 8.310 nan 0.000 0.455 317 L N -0.875 120.362 121.223 0.025 0.000 3.519 317 L HA -0.405 3.935 4.340 0.000 0.000 0.056 317 L C 0.879 177.722 176.870 -0.046 0.000 4.396 317 L CA 1.984 56.835 54.840 0.019 0.000 0.548 317 L CB -1.164 40.916 42.059 0.034 0.000 3.530 317 L HN 0.695 nan 8.230 nan 0.000 0.816 318 N N -1.858 116.811 118.700 -0.051 0.000 2.760 318 N HA -0.013 4.727 4.740 0.000 0.000 0.150 318 N C -0.463 175.005 175.510 -0.070 0.000 1.409 318 N CA 0.947 53.961 53.050 -0.061 0.000 2.394 318 N CB -0.063 38.373 38.487 -0.085 0.000 1.237 318 N HN 0.531 nan 8.380 nan 0.000 0.905 319 S N -1.303 114.357 115.700 -0.066 0.000 2.684 319 S HA 0.596 5.066 4.470 0.000 0.000 0.268 319 S C -1.759 172.806 174.600 -0.057 0.000 0.982 319 S CA 0.026 58.185 58.200 -0.068 0.000 0.949 319 S CB 0.082 63.235 63.200 -0.077 0.000 1.213 319 S HN 0.509 nan 8.310 nan 0.000 0.468 320 A N 1.407 124.186 122.820 -0.067 0.000 2.282 320 A HA 0.977 5.297 4.320 0.000 0.000 0.319 320 A C 1.077 178.684 177.584 0.038 0.000 1.121 320 A CA 0.783 52.790 52.037 -0.050 0.000 0.836 320 A CB 0.040 18.954 19.000 -0.145 0.000 1.146 320 A HN 2.718 nan 8.150 nan 0.000 0.494 321 A N -0.136 122.693 122.820 0.015 0.000 5.700 321 A HA -0.026 4.294 4.320 0.000 0.000 0.288 321 A C 0.868 178.559 177.584 0.179 0.000 2.009 321 A CA 1.457 53.492 52.037 -0.005 0.000 0.716 321 A CB -2.285 16.571 19.000 -0.241 0.000 1.208 321 A HN 2.101 nan 8.150 nan 0.000 0.371 322 F N -3.526 116.466 119.950 0.071 0.000 3.364 322 F HA -0.068 4.459 4.527 0.000 0.000 0.277 322 F C 1.494 177.483 175.800 0.316 0.000 1.294 322 F CA 3.767 61.848 58.000 0.136 0.000 1.263 322 F CB -1.241 37.839 39.000 0.132 0.000 0.689 322 F HN 1.574 nan 8.300 nan 0.000 0.642 323 Y N -5.388 115.156 120.300 0.408 0.000 1.520 323 Y HA 0.138 4.688 4.550 0.000 0.000 0.298 323 Y C 0.453 176.589 175.900 0.393 0.000 1.575 323 Y CA -0.415 57.852 58.100 0.277 0.000 1.064 323 Y CB -0.769 37.799 38.460 0.180 0.000 5.094 323 Y HN 0.449 nan 8.280 nan 0.000 0.055 324 Y N -1.526 118.963 120.300 0.315 0.000 2.747 324 Y HA -0.064 4.486 4.550 0.000 0.000 0.447 324 Y C 0.120 176.100 175.900 0.133 0.000 1.338 324 Y CA 0.376 58.566 58.100 0.149 0.000 2.209 324 Y CB -0.462 38.019 38.460 0.034 0.000 1.210 324 Y HN 0.335 nan 8.280 nan 0.000 0.574 325 R N 2.401 123.106 120.500 0.341 0.000 3.034 325 R HA -0.204 4.136 4.340 0.000 0.000 0.237 325 R C 0.415 176.825 176.300 0.183 0.000 0.861 325 R CA 0.830 57.059 56.100 0.215 0.000 0.588 325 R CB -2.144 28.268 30.300 0.187 0.000 1.035 325 R HN 0.548 nan 8.270 nan 0.000 0.488 326 I N 0.000 120.728 120.570 0.264 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.429 61.300 0.215 0.000 1.566 326 I CB 0.000 38.194 38.000 0.324 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494