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 1dub_1_D DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGKFLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 176.974 177.584 -1.017 0.000 1.274 31 A CA 0.000 51.563 52.037 -0.791 0.000 0.836 31 A CB 0.000 18.554 19.000 -0.743 0.000 0.831 32 N N 0.989 119.316 118.700 -0.621 0.000 2.415 32 N HA 0.415 5.154 4.740 -0.000 0.000 0.250 32 N C -1.502 173.818 175.510 -0.317 0.000 1.127 32 N CA 0.302 53.112 53.050 -0.400 0.000 0.945 32 N CB -0.235 38.126 38.487 -0.211 0.000 1.196 32 N HN 0.363 nan 8.380 nan 0.000 0.499 33 F N 1.787 121.689 119.950 -0.081 0.000 2.411 33 F HA 0.248 4.775 4.527 -0.000 0.000 0.350 33 F C 1.846 177.559 175.800 -0.144 0.000 1.114 33 F CA -0.613 57.331 58.000 -0.094 0.000 1.135 33 F CB 1.370 40.331 39.000 -0.065 0.000 1.120 33 F HN 0.375 nan 8.300 nan 0.000 0.495 34 Q N 1.873 121.657 119.800 -0.027 0.000 2.089 34 Q HA -0.119 4.221 4.340 -0.000 0.000 0.195 34 Q C 0.830 176.594 176.000 -0.393 0.000 0.963 34 Q CA 1.507 57.096 55.803 -0.357 0.000 0.834 34 Q CB 0.055 28.329 28.738 -0.774 0.000 0.906 34 Q HN 0.752 nan 8.270 nan 0.000 0.452 35 Y N -0.569 119.735 120.300 0.007 0.000 2.458 35 Y HA 0.257 4.807 4.550 -0.000 0.000 0.254 35 Y C 0.908 176.749 175.900 -0.098 0.000 1.120 35 Y CA -0.319 57.747 58.100 -0.056 0.000 1.282 35 Y CB 0.449 38.854 38.460 -0.090 0.000 1.109 35 Y HN 0.052 nan 8.280 nan 0.000 0.526 36 I N -2.660 117.914 120.570 0.006 0.000 3.074 36 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 36 I C -1.170 174.958 176.117 0.018 0.000 1.153 36 I CA -1.428 59.831 61.300 -0.070 0.000 0.993 36 I CB 2.897 40.742 38.000 -0.259 0.000 1.237 36 I HN -0.275 nan 8.210 nan 0.000 0.443 37 I N 2.717 123.303 120.570 0.026 0.000 2.418 37 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 37 I C -0.143 176.039 176.117 0.108 0.000 1.008 37 I CA -0.416 60.936 61.300 0.086 0.000 1.104 37 I CB 2.192 40.228 38.000 0.059 0.000 1.264 37 I HN 0.769 nan 8.210 nan 0.000 0.438 38 T N 1.785 116.441 114.554 0.170 0.000 2.925 38 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 38 T C -0.570 174.268 174.700 0.230 0.000 1.021 38 T CA -0.667 61.568 62.100 0.224 0.000 1.042 38 T CB 2.585 71.557 68.868 0.173 0.000 1.037 38 T HN 0.633 nan 8.240 nan 0.000 0.481 39 E N 0.313 120.700 120.200 0.311 0.000 2.392 39 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 39 E C -1.459 175.264 176.600 0.205 0.000 0.964 39 E CA -0.861 55.662 56.400 0.205 0.000 0.777 39 E CB 2.083 31.848 29.700 0.109 0.000 1.249 39 E HN 0.594 nan 8.360 nan 0.000 0.449 40 K N 2.885 123.366 120.400 0.135 0.000 2.293 40 K HA 0.390 4.710 4.320 -0.000 0.000 0.267 40 K C -0.455 176.145 176.600 -0.001 0.000 1.010 40 K CA -0.710 55.604 56.287 0.045 0.000 0.875 40 K CB 1.128 33.687 32.500 0.098 0.000 1.106 40 K HN 0.175 nan 8.250 nan 0.000 0.450 41 K N 0.764 121.132 120.400 -0.054 0.000 2.307 41 K HA 0.594 4.914 4.320 -0.000 0.000 0.239 41 K C 0.207 176.777 176.600 -0.050 0.000 1.083 41 K CA -0.626 55.637 56.287 -0.040 0.000 0.913 41 K CB 1.308 33.784 32.500 -0.041 0.000 1.322 41 K HN 0.738 nan 8.250 nan 0.000 0.514 42 G N 1.138 109.915 108.800 -0.038 0.000 2.860 42 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.553 42 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.553 42 G C -0.569 174.317 174.900 -0.023 0.000 1.439 42 G CA -0.335 44.744 45.100 -0.035 0.000 0.879 42 G HN 0.534 nan 8.290 nan 0.000 0.545 43 K N 0.937 121.327 120.400 -0.017 0.000 2.511 43 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 43 K C 1.163 177.759 176.600 -0.006 0.000 1.008 43 K CA 0.717 57.000 56.287 -0.007 0.000 1.050 43 K CB -0.078 32.421 32.500 -0.001 0.000 0.889 43 K HN 0.707 nan 8.250 nan 0.000 0.484 44 N N 1.763 120.463 118.700 -0.000 0.000 2.708 44 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 44 N C -0.901 174.610 175.510 0.001 0.000 1.123 44 N CA 1.405 54.458 53.050 0.004 0.000 0.739 44 N CB -1.417 37.075 38.487 0.008 0.000 1.113 44 N HN 0.697 nan 8.380 nan 0.000 0.561 45 S N -2.409 113.288 115.700 -0.006 0.000 3.614 45 S HA -0.223 4.247 4.470 -0.000 0.000 0.360 45 S C 1.224 175.808 174.600 -0.028 0.000 1.023 45 S CA 0.924 59.117 58.200 -0.011 0.000 1.114 45 S CB -1.565 61.641 63.200 0.011 0.000 0.907 45 S HN 0.804 nan 8.310 nan 0.000 0.470 46 S N -1.678 113.998 115.700 -0.040 0.000 2.501 46 S HA 0.247 4.717 4.470 -0.000 0.000 0.220 46 S C 0.616 175.150 174.600 -0.110 0.000 0.997 46 S CA 0.208 58.376 58.200 -0.054 0.000 0.919 46 S CB 0.184 63.364 63.200 -0.034 0.000 0.778 46 S HN 0.412 nan 8.310 nan 0.000 0.523 47 V N 1.978 121.809 119.914 -0.138 0.000 2.394 47 V HA 0.697 4.817 4.120 -0.000 0.000 0.282 47 V C 0.627 176.501 176.094 -0.367 0.000 1.031 47 V CA -0.511 61.663 62.300 -0.211 0.000 0.881 47 V CB 1.048 32.780 31.823 -0.152 0.000 0.982 47 V HN 0.385 nan 8.190 nan 0.000 0.451 48 G N 4.447 112.849 108.800 -0.663 0.000 2.356 48 G HA2 0.515 4.475 3.960 -0.000 0.000 0.312 48 G HA3 0.515 4.475 3.960 -0.000 0.000 0.312 48 G C -0.878 173.540 174.900 -0.803 0.000 1.096 48 G CA -0.353 43.846 45.100 -1.502 0.000 0.950 48 G HN 0.562 nan 8.290 nan 0.000 0.428 49 L N 4.201 125.236 121.223 -0.312 0.000 2.265 49 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 49 L C -0.323 176.655 176.870 0.180 0.000 1.058 49 L CA -0.659 54.163 54.840 -0.031 0.000 0.809 49 L CB 0.610 42.669 42.059 -0.000 0.000 1.179 49 L HN 0.394 nan 8.230 nan 0.000 0.429 50 I N 5.130 125.792 120.570 0.154 0.000 2.406 50 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 50 I C -0.478 175.663 176.117 0.041 0.000 0.999 50 I CA -0.539 60.846 61.300 0.143 0.000 1.124 50 I CB 1.744 39.821 38.000 0.127 0.000 1.289 50 I HN 0.597 nan 8.210 nan 0.000 0.441 51 Q N 6.684 126.490 119.800 0.010 0.000 2.310 51 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 51 Q C -1.310 174.646 176.000 -0.073 0.000 1.025 51 Q CA -0.771 55.018 55.803 -0.025 0.000 0.772 51 Q CB 1.979 30.722 28.738 0.008 0.000 1.253 51 Q HN 0.615 nan 8.270 nan 0.000 0.450 52 L N 3.479 124.618 121.223 -0.140 0.000 2.499 52 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 52 L C 0.115 176.935 176.870 -0.083 0.000 1.195 52 L CA 0.148 54.891 54.840 -0.162 0.000 0.882 52 L CB 0.093 41.983 42.059 -0.281 0.000 1.133 52 L HN 0.588 nan 8.230 nan 0.000 0.483 53 N N 3.816 122.494 118.700 -0.036 0.000 2.750 53 N HA 0.227 4.967 4.740 -0.000 0.000 0.253 53 N C -0.634 174.901 175.510 0.043 0.000 1.408 53 N CA -0.318 52.734 53.050 0.003 0.000 0.780 53 N CB 0.488 38.983 38.487 0.014 0.000 1.191 53 N HN 0.531 nan 8.380 nan 0.000 0.511 54 R N 2.845 123.363 120.500 0.030 0.000 2.533 54 R HA 0.251 4.591 4.340 -0.000 0.000 0.268 54 R C -1.997 174.319 176.300 0.026 0.000 1.303 54 R CA -0.990 55.147 56.100 0.062 0.000 1.429 54 R CB 0.581 30.920 30.300 0.064 0.000 1.361 54 R HN 0.206 nan 8.270 nan 0.000 0.745 55 P HA -0.171 nan 4.420 nan 0.000 0.218 55 P C 0.564 177.880 177.300 0.026 0.000 1.146 55 P CA 1.174 64.287 63.100 0.022 0.000 0.813 55 P CB 0.215 31.928 31.700 0.023 0.000 0.778 56 K N -0.531 119.886 120.400 0.029 0.000 2.147 56 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 56 K C 1.665 178.278 176.600 0.022 0.000 1.049 56 K CA 1.326 57.629 56.287 0.027 0.000 0.936 56 K CB -0.305 32.213 32.500 0.030 0.000 0.722 56 K HN 0.078 nan 8.250 nan 0.000 0.446 57 A N 0.713 123.544 122.820 0.018 0.000 2.507 57 A HA 0.160 4.479 4.320 -0.000 0.000 0.270 57 A C 0.232 177.815 177.584 -0.002 0.000 1.318 57 A CA -0.327 51.713 52.037 0.005 0.000 0.924 57 A CB 0.054 19.054 19.000 -0.001 0.000 1.061 57 A HN 0.242 nan 8.150 nan 0.000 0.516 58 L N -0.149 121.080 121.223 0.011 0.000 3.829 58 L HA -0.257 4.082 4.340 -0.000 0.000 0.440 58 L C 0.136 177.006 176.870 -0.000 0.000 1.192 58 L CA 1.090 55.945 54.840 0.024 0.000 0.848 58 L CB -2.315 39.766 42.059 0.037 0.000 1.744 58 L HN 0.736 nan 8.230 nan 0.000 0.920 59 N N -3.071 115.612 118.700 -0.029 0.000 2.741 59 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 59 N C 0.684 176.130 175.510 -0.105 0.000 1.115 59 N CA 1.214 54.214 53.050 -0.083 0.000 0.724 59 N CB -1.153 37.260 38.487 -0.124 0.000 1.090 59 N HN 0.848 nan 8.380 nan 0.000 0.558 60 A N 0.416 123.195 122.820 -0.069 0.000 2.567 60 A HA 0.254 4.574 4.320 -0.000 0.000 0.240 60 A C 0.911 178.423 177.584 -0.119 0.000 1.053 60 A CA 0.088 52.089 52.037 -0.060 0.000 0.755 60 A CB 0.106 19.090 19.000 -0.027 0.000 0.978 60 A HN 0.328 nan 8.150 nan 0.000 0.507 61 L N 3.940 125.090 121.223 -0.122 0.000 2.454 61 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 61 L C 0.463 177.253 176.870 -0.132 0.000 1.139 61 L CA -0.640 54.056 54.840 -0.240 0.000 0.911 61 L CB -1.126 40.645 42.059 -0.479 0.000 1.262 61 L HN 0.843 nan 8.230 nan 0.000 0.453 62 C N 0.172 119.344 119.300 -0.214 0.000 2.325 62 C HA 0.396 4.856 4.460 -0.000 0.000 0.370 62 C C 1.895 176.801 174.990 -0.140 0.000 1.217 62 C CA -1.000 57.941 59.018 -0.128 0.000 2.254 62 C CB 0.925 28.541 27.740 -0.206 0.000 2.282 62 C HN 0.715 nan 8.230 nan 0.000 0.564 63 N N 1.102 119.799 118.700 -0.004 0.000 2.091 63 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 63 N C 1.891 177.378 175.510 -0.038 0.000 1.021 63 N CA 2.216 55.291 53.050 0.040 0.000 0.862 63 N CB -0.807 37.746 38.487 0.110 0.000 1.018 63 N HN 1.008 nan 8.380 nan 0.000 0.429 64 G N 1.804 110.549 108.800 -0.090 0.000 2.402 64 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 64 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 64 G C 1.488 176.329 174.900 -0.099 0.000 1.162 64 G CA 0.289 45.391 45.100 0.003 0.000 0.777 64 G HN 0.223 nan 8.290 nan 0.000 0.539 65 L N 1.057 121.974 121.223 -0.511 0.000 2.012 65 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 65 L C 2.628 179.343 176.870 -0.258 0.000 1.073 65 L CA 1.592 56.199 54.840 -0.388 0.000 0.748 65 L CB -0.929 40.829 42.059 -0.502 0.000 0.891 65 L HN 0.101 nan 8.230 nan 0.000 0.431 66 I N 0.315 120.715 120.570 -0.284 0.000 2.226 66 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 66 I C 2.621 178.637 176.117 -0.168 0.000 1.100 66 I CA 1.289 62.423 61.300 -0.277 0.000 1.374 66 I CB -1.081 36.718 38.000 -0.336 0.000 1.057 66 I HN 0.470 nan 8.210 nan 0.000 0.413 67 E N 0.784 120.923 120.200 -0.102 0.000 2.106 67 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 67 E C 1.950 178.497 176.600 -0.088 0.000 0.984 67 E CA 1.099 57.454 56.400 -0.076 0.000 0.806 67 E CB 0.186 29.878 29.700 -0.014 0.000 0.750 67 E HN 0.536 nan 8.360 nan 0.000 0.458 68 E N 0.235 120.369 120.200 -0.110 0.000 2.076 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 68 E C 2.194 178.533 176.600 -0.435 0.000 0.979 68 E CA 0.484 56.724 56.400 -0.267 0.000 0.807 68 E CB -0.060 29.430 29.700 -0.351 0.000 0.761 68 E HN 0.173 nan 8.360 nan 0.000 0.454 69 L N 2.082 123.112 121.223 -0.321 0.000 2.012 69 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 69 L C 1.585 178.356 176.870 -0.165 0.000 1.073 69 L CA 1.794 56.475 54.840 -0.264 0.000 0.748 69 L CB -0.501 41.421 42.059 -0.229 0.000 0.891 69 L HN -0.008 nan 8.230 nan 0.000 0.431 70 N N -0.454 118.166 118.700 -0.134 0.000 2.223 70 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 70 N C 1.850 177.301 175.510 -0.098 0.000 1.016 70 N CA 1.392 54.390 53.050 -0.087 0.000 0.863 70 N CB -0.254 38.113 38.487 -0.200 0.000 0.983 70 N HN 0.586 nan 8.380 nan 0.000 0.429 71 Q N 0.326 120.067 119.800 -0.099 0.000 2.046 71 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 71 Q C 2.100 178.101 176.000 0.002 0.000 0.975 71 Q CA 1.532 57.329 55.803 -0.011 0.000 0.836 71 Q CB -0.153 28.669 28.738 0.140 0.000 0.896 71 Q HN 0.396 nan 8.270 nan 0.000 0.428 72 A N 0.701 123.478 122.820 -0.073 0.000 1.940 72 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 72 A C 2.045 179.552 177.584 -0.128 0.000 1.176 72 A CA 1.134 53.079 52.037 -0.153 0.000 0.631 72 A CB -0.677 18.167 19.000 -0.260 0.000 0.814 72 A HN 0.295 nan 8.150 nan 0.000 0.446 73 L N -1.183 120.042 121.223 0.002 0.000 2.027 73 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 73 L C 2.700 179.647 176.870 0.129 0.000 1.074 73 L CA 1.716 56.628 54.840 0.120 0.000 0.745 73 L CB -0.442 41.702 42.059 0.141 0.000 0.898 73 L HN 0.367 nan 8.230 nan 0.000 0.433 74 E N -0.235 120.026 120.200 0.102 0.000 2.110 74 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 74 E C 2.041 178.673 176.600 0.054 0.000 0.988 74 E CA 1.695 58.154 56.400 0.099 0.000 0.804 74 E CB -0.152 29.581 29.700 0.056 0.000 0.745 74 E HN 0.293 nan 8.360 nan 0.000 0.458 75 T N -0.004 114.543 114.554 -0.012 0.000 2.701 75 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 75 T C 1.312 176.025 174.700 0.020 0.000 1.040 75 T CA 1.255 63.320 62.100 -0.058 0.000 1.147 75 T CB -0.422 68.334 68.868 -0.187 0.000 0.865 75 T HN 0.124 nan 8.240 nan 0.000 0.426 76 F N 1.508 121.486 119.950 0.047 0.000 2.269 76 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 76 F C 2.397 178.214 175.800 0.028 0.000 1.082 76 F CA 0.635 58.656 58.000 0.034 0.000 1.360 76 F CB -0.733 38.285 39.000 0.029 0.000 1.041 76 F HN 0.204 nan 8.300 nan 0.000 0.512 77 E N 0.676 121.006 120.200 0.216 0.000 2.072 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 77 E C 1.611 178.272 176.600 0.101 0.000 0.985 77 E CA 1.534 58.014 56.400 0.133 0.000 0.801 77 E CB -0.251 29.516 29.700 0.111 0.000 0.750 77 E HN 0.423 nan 8.360 nan 0.000 0.452 78 E N 0.200 120.455 120.200 0.092 0.000 2.489 78 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 78 E C -0.309 176.334 176.600 0.072 0.000 1.057 78 E CA 0.101 56.541 56.400 0.067 0.000 0.866 78 E CB 0.183 29.911 29.700 0.047 0.000 0.916 78 E HN 0.149 nan 8.360 nan 0.000 0.500 79 D N 0.799 121.264 120.400 0.108 0.000 2.380 79 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 79 D C -1.914 174.438 176.300 0.088 0.000 1.154 79 D CA -2.533 51.535 54.000 0.113 0.000 0.859 79 D CB 1.353 42.271 40.800 0.196 0.000 1.045 79 D HN -0.165 nan 8.370 nan 0.000 0.495 80 P HA -0.108 nan 4.420 nan 0.000 0.220 80 P C 0.795 178.119 177.300 0.040 0.000 1.144 80 P CA 1.005 64.131 63.100 0.044 0.000 0.800 80 P CB 0.330 32.051 31.700 0.035 0.000 0.772 81 A N -1.185 121.663 122.820 0.046 0.000 2.067 81 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 81 A C 1.027 178.622 177.584 0.018 0.000 1.156 81 A CA 0.611 52.668 52.037 0.034 0.000 0.683 81 A CB -0.682 18.342 19.000 0.040 0.000 0.808 81 A HN 0.030 nan 8.150 nan 0.000 0.455 82 V N 0.288 120.217 119.914 0.026 0.000 2.432 82 V HA 0.446 4.566 4.120 -0.000 0.000 0.271 82 V C 1.426 177.507 176.094 -0.021 0.000 1.046 82 V CA 0.492 62.779 62.300 -0.021 0.000 0.945 82 V CB 1.031 32.850 31.823 -0.006 0.000 0.992 82 V HN 0.377 nan 8.190 nan 0.000 0.471 83 G N 3.438 112.210 108.800 -0.048 0.000 2.784 83 G HA2 0.557 4.517 3.960 -0.000 0.000 0.208 83 G HA3 0.557 4.517 3.960 -0.000 0.000 0.208 83 G C 0.316 175.181 174.900 -0.058 0.000 1.120 83 G CA 0.741 45.816 45.100 -0.041 0.000 0.774 83 G HN 0.939 nan 8.290 nan 0.000 0.528 84 A N -0.331 122.435 122.820 -0.091 0.000 2.549 84 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 84 A C -1.522 175.969 177.584 -0.156 0.000 1.061 84 A CA -0.554 51.423 52.037 -0.100 0.000 0.690 84 A CB 1.290 20.233 19.000 -0.095 0.000 1.287 84 A HN 0.100 nan 8.150 nan 0.000 0.402 85 I N 1.065 121.557 120.570 -0.130 0.000 2.493 85 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 85 I C -0.788 175.265 176.117 -0.107 0.000 0.998 85 I CA -1.071 60.134 61.300 -0.158 0.000 1.137 85 I CB 2.148 40.115 38.000 -0.054 0.000 1.310 85 I HN 0.314 nan 8.210 nan 0.000 0.445 86 V N 6.278 126.129 119.914 -0.106 0.000 2.409 86 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 86 V C -0.539 175.565 176.094 0.017 0.000 1.020 86 V CA -0.617 61.651 62.300 -0.053 0.000 0.848 86 V CB 1.799 33.583 31.823 -0.065 0.000 0.990 86 V HN 0.381 nan 8.190 nan 0.000 0.430 87 L N 5.208 126.477 121.223 0.076 0.000 2.307 87 L HA 0.893 5.233 4.340 -0.000 0.000 0.284 87 L C -0.109 176.916 176.870 0.258 0.000 1.023 87 L CA 0.878 55.799 54.840 0.135 0.000 0.810 87 L CB 1.836 43.995 42.059 0.168 0.000 1.231 87 L HN 0.786 nan 8.230 nan 0.000 0.423 88 T N 2.195 116.847 114.554 0.163 0.000 2.762 88 T HA 0.825 5.175 4.350 -0.000 0.000 0.301 88 T C -0.349 174.338 174.700 -0.021 0.000 1.299 88 T CA 0.050 62.287 62.100 0.228 0.000 1.005 88 T CB 1.287 70.254 68.868 0.165 0.000 1.377 88 T HN 0.835 nan 8.240 nan 0.000 0.504 89 G N -0.050 108.765 108.800 0.025 0.000 3.302 89 G HA2 0.712 4.672 3.960 -0.000 0.000 0.170 89 G HA3 0.712 4.672 3.960 -0.000 0.000 0.170 89 G C 0.284 175.185 174.900 0.003 0.000 1.119 89 G CA 0.031 45.074 45.100 -0.095 0.000 0.826 89 G HN 0.981 nan 8.290 nan 0.000 0.646 90 G N -1.341 107.465 108.800 0.010 0.000 2.531 90 G HA2 0.430 4.390 3.960 -0.000 0.000 0.313 90 G HA3 0.430 4.390 3.960 -0.000 0.000 0.313 90 G C 0.566 175.489 174.900 0.038 0.000 1.238 90 G CA 0.489 45.604 45.100 0.025 0.000 0.994 90 G HN 0.579 nan 8.290 nan 0.000 0.493 91 E N -0.652 119.564 120.200 0.026 0.000 2.153 91 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 91 E C 1.875 178.470 176.600 -0.007 0.000 0.988 91 E CA 0.949 57.358 56.400 0.015 0.000 0.811 91 E CB 0.034 29.741 29.700 0.011 0.000 0.746 91 E HN 0.363 nan 8.360 nan 0.000 0.466 92 K N -0.469 119.933 120.400 0.003 0.000 2.262 92 K HA 0.156 4.476 4.320 -0.000 0.000 0.200 92 K C -0.283 176.322 176.600 0.009 0.000 1.049 92 K CA 0.705 56.985 56.287 -0.011 0.000 0.979 92 K CB 0.872 33.396 32.500 0.040 0.000 0.773 92 K HN 0.131 nan 8.250 nan 0.000 0.474 93 A N -0.057 122.801 122.820 0.064 0.000 2.513 93 A HA 0.329 4.649 4.320 -0.000 0.000 0.296 93 A C -0.331 177.323 177.584 0.116 0.000 1.052 93 A CA -0.700 51.413 52.037 0.128 0.000 0.714 93 A CB 0.342 19.463 19.000 0.201 0.000 1.279 93 A HN 0.102 nan 8.150 nan 0.000 0.397 94 F N 2.582 122.520 119.950 -0.020 0.000 2.118 94 F HA 0.516 5.043 4.527 -0.000 0.000 0.293 94 F C 0.858 176.645 175.800 -0.021 0.000 1.102 94 F CA 1.471 59.452 58.000 -0.032 0.000 1.247 94 F CB 0.236 39.199 39.000 -0.063 0.000 1.017 94 F HN 1.157 nan 8.300 nan 0.000 0.475 95 A N -0.481 122.388 122.820 0.081 0.000 2.498 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.305 95 A C -0.191 177.444 177.584 0.085 0.000 1.031 95 A CA -0.136 51.883 52.037 -0.030 0.000 0.998 95 A CB -0.353 18.546 19.000 -0.168 0.000 1.429 95 A HN 0.614 nan 8.150 nan 0.000 0.387 96 A N 1.351 124.200 122.820 0.049 0.000 2.346 96 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 96 A C 1.288 178.885 177.584 0.021 0.000 1.323 96 A CA 1.170 53.224 52.037 0.028 0.000 0.940 96 A CB -0.952 18.026 19.000 -0.037 0.000 0.943 96 A HN 2.832 nan 8.150 nan 0.000 0.501 97 G N -2.227 106.607 108.800 0.057 0.000 2.381 97 G HA2 0.490 4.450 3.960 -0.000 0.000 0.672 97 G HA3 0.490 4.450 3.960 -0.000 0.000 0.672 97 G C -0.099 174.878 174.900 0.128 0.000 1.324 97 G CA -0.422 44.735 45.100 0.095 0.000 0.975 97 G HN 1.377 nan 8.290 nan 0.000 0.593 98 A N -0.459 122.497 122.820 0.227 0.000 2.292 98 A HA 0.620 4.940 4.320 -0.000 0.000 0.265 98 A C 0.417 178.095 177.584 0.156 0.000 1.133 98 A CA 0.520 52.752 52.037 0.326 0.000 0.807 98 A CB 0.423 19.623 19.000 0.333 0.000 1.102 98 A HN 0.880 nan 8.150 nan 0.000 0.502 99 D N 0.556 121.047 120.400 0.151 0.000 2.380 99 D HA 0.224 4.864 4.640 -0.000 0.000 0.230 99 D C 0.861 177.218 176.300 0.096 0.000 1.154 99 D CA -0.474 53.578 54.000 0.086 0.000 0.859 99 D CB 0.393 41.229 40.800 0.059 0.000 1.045 99 D HN 0.251 nan 8.370 nan 0.000 0.495 100 I N 3.953 124.564 120.570 0.070 0.000 2.264 100 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 100 I C 2.076 178.228 176.117 0.058 0.000 1.111 100 I CA 1.102 62.441 61.300 0.064 0.000 1.382 100 I CB -0.736 37.289 38.000 0.041 0.000 1.060 100 I HN 0.310 nan 8.210 nan 0.000 0.418 101 K N 1.108 121.535 120.400 0.046 0.000 2.103 101 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 101 K C 1.969 178.596 176.600 0.046 0.000 1.048 101 K CA 1.178 57.488 56.287 0.037 0.000 0.930 101 K CB -0.338 32.180 32.500 0.031 0.000 0.716 101 K HN 0.421 nan 8.250 nan 0.000 0.444 102 E N -0.257 119.988 120.200 0.073 0.000 2.204 102 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 102 E C 1.778 178.441 176.600 0.106 0.000 0.989 102 E CA 1.010 57.468 56.400 0.098 0.000 0.824 102 E CB -0.018 29.769 29.700 0.145 0.000 0.756 102 E HN 0.361 nan 8.360 nan 0.000 0.477 103 M N -0.035 119.645 119.600 0.134 0.000 2.486 103 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 103 M C 2.306 178.599 176.300 -0.011 0.000 1.125 103 M CA 0.512 55.874 55.300 0.104 0.000 1.144 103 M CB -0.156 32.581 32.600 0.229 0.000 1.353 103 M HN 0.021 nan 8.290 nan 0.000 0.466 104 Q N 1.735 121.543 119.800 0.013 0.000 2.268 104 Q HA -0.214 4.126 4.340 -0.000 0.000 0.213 104 Q C 0.562 176.545 176.000 -0.028 0.000 0.995 104 Q CA 1.564 57.365 55.803 -0.004 0.000 0.901 104 Q CB -0.002 28.740 28.738 0.006 0.000 0.921 104 Q HN 0.533 nan 8.270 nan 0.000 0.421 105 N N 0.094 118.763 118.700 -0.051 0.000 2.234 105 N HA 0.102 4.842 4.740 -0.000 0.000 0.227 105 N C -0.646 174.806 175.510 -0.097 0.000 1.151 105 N CA 0.023 53.038 53.050 -0.058 0.000 0.865 105 N CB 0.537 38.998 38.487 -0.043 0.000 1.066 105 N HN 0.148 nan 8.380 nan 0.000 0.515 106 R N 0.915 121.324 120.500 -0.152 0.000 2.531 106 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 106 R C 0.845 177.067 176.300 -0.130 0.000 1.070 106 R CA -0.024 55.946 56.100 -0.217 0.000 1.112 106 R CB 0.729 30.766 30.300 -0.438 0.000 1.049 106 R HN 0.070 nan 8.270 nan 0.000 0.508 107 T N -2.320 112.165 114.554 -0.115 0.000 2.938 107 T HA 0.225 4.575 4.350 -0.000 0.000 0.285 107 T C 0.905 175.593 174.700 -0.021 0.000 1.028 107 T CA -0.812 61.269 62.100 -0.033 0.000 1.005 107 T CB 0.763 69.625 68.868 -0.009 0.000 1.157 107 T HN 0.474 nan 8.240 nan 0.000 0.550 108 F N 1.664 121.595 119.950 -0.032 0.000 2.102 108 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 108 F C 2.428 178.246 175.800 0.029 0.000 1.105 108 F CA 1.655 59.654 58.000 -0.001 0.000 1.239 108 F CB -0.818 38.179 39.000 -0.005 0.000 0.991 108 F HN 0.595 nan 8.300 nan 0.000 0.474 109 Q N 0.596 120.202 119.800 -0.324 0.000 2.170 109 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 109 Q C 1.892 177.750 176.000 -0.236 0.000 0.976 109 Q CA 1.769 57.371 55.803 -0.335 0.000 0.858 109 Q CB -0.522 28.162 28.738 -0.090 0.000 0.907 109 Q HN 0.459 nan 8.270 nan 0.000 0.433 110 D N -0.387 119.898 120.400 -0.192 0.000 2.097 110 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 110 D C 1.842 178.014 176.300 -0.212 0.000 0.984 110 D CA 1.053 54.945 54.000 -0.181 0.000 0.826 110 D CB -0.370 40.311 40.800 -0.199 0.000 0.973 110 D HN 0.269 nan 8.370 nan 0.000 0.460 111 C N 0.473 119.623 119.300 -0.250 0.000 2.413 111 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 111 C C 2.553 177.455 174.990 -0.147 0.000 1.228 111 C CA 0.300 59.217 59.018 -0.168 0.000 1.731 111 C CB -1.164 26.525 27.740 -0.086 0.000 2.042 111 C HN 0.349 nan 8.230 nan 0.000 0.468 112 Y N 1.834 121.900 120.300 -0.390 0.000 2.070 112 Y HA -0.194 4.356 4.550 -0.000 0.000 0.279 112 Y C 2.762 178.546 175.900 -0.193 0.000 1.134 112 Y CA 2.272 60.172 58.100 -0.332 0.000 1.113 112 Y CB -0.549 37.570 38.460 -0.568 0.000 0.981 112 Y HN 0.233 nan 8.280 nan 0.000 0.487 113 S N -0.553 115.112 115.700 -0.058 0.000 2.419 113 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 113 S C 1.853 176.392 174.600 -0.101 0.000 1.016 113 S CA 1.091 59.260 58.200 -0.052 0.000 0.974 113 S CB -0.735 62.459 63.200 -0.009 0.000 0.786 113 S HN 0.647 nan 8.310 nan 0.000 0.492 114 G N 0.635 109.369 108.800 -0.109 0.000 3.141 114 G HA2 0.162 4.122 3.960 -0.000 0.000 0.218 114 G HA3 0.162 4.122 3.960 -0.000 0.000 0.218 114 G C 0.062 174.920 174.900 -0.071 0.000 1.170 114 G CA -0.564 44.492 45.100 -0.074 0.000 0.769 114 G HN 0.428 nan 8.290 nan 0.000 0.546 115 K N -0.436 119.879 120.400 -0.141 0.000 3.156 115 K HA -0.236 4.084 4.320 -0.000 0.000 0.266 115 K C -0.080 176.471 176.600 -0.083 0.000 0.966 115 K CA -0.073 56.116 56.287 -0.164 0.000 0.719 115 K CB -1.683 30.712 32.500 -0.175 0.000 1.333 115 K HN 0.271 nan 8.250 nan 0.000 0.468 116 F N 1.679 121.502 119.950 -0.211 0.000 2.604 116 F HA -0.085 4.442 4.527 -0.000 0.000 0.393 116 F C 1.505 177.153 175.800 -0.255 0.000 1.043 116 F CA 0.923 58.803 58.000 -0.199 0.000 1.227 116 F CB 0.118 39.011 39.000 -0.177 0.000 1.016 116 F HN 0.308 nan 8.300 nan 0.000 0.556 117 L N 3.342 124.175 121.223 -0.650 0.000 4.759 117 L HA -0.348 3.992 4.340 -0.000 0.000 0.419 117 L C 1.676 178.370 176.870 -0.293 0.000 1.093 117 L CA 0.773 55.147 54.840 -0.778 0.000 1.037 117 L CB -2.358 38.962 42.059 -1.231 0.000 2.095 117 L HN 0.750 nan 8.230 nan 0.000 0.739 118 S N -1.720 113.832 115.700 -0.247 0.000 2.447 118 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 118 S C 1.355 175.905 174.600 -0.083 0.000 1.006 118 S CA 1.123 59.205 58.200 -0.196 0.000 0.957 118 S CB -0.238 62.805 63.200 -0.262 0.000 0.773 118 S HN 0.607 nan 8.310 nan 0.000 0.507 119 H N -1.262 117.900 119.070 0.153 0.000 2.539 119 H HA 0.228 4.784 4.556 -0.000 0.000 0.269 119 H C 0.710 176.160 175.328 0.202 0.000 0.980 119 H CA -0.390 55.748 56.048 0.150 0.000 1.152 119 H CB -0.348 29.466 29.762 0.087 0.000 1.407 119 H HN 0.491 nan 8.280 nan 0.000 0.564 120 W N 1.923 123.238 121.300 0.024 0.000 2.388 120 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 120 W C 1.024 177.557 176.519 0.024 0.000 1.212 120 W CA 1.600 58.941 57.345 -0.007 0.000 1.271 120 W CB -0.130 29.280 29.460 -0.083 0.000 1.126 120 W HN 0.322 nan 8.180 nan 0.000 0.535 121 D N -2.766 117.785 120.400 0.253 0.000 2.460 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.229 121 D C 1.629 177.995 176.300 0.110 0.000 1.170 121 D CA 0.177 54.265 54.000 0.148 0.000 0.827 121 D CB -1.213 39.650 40.800 0.104 0.000 0.973 121 D HN 0.239 nan 8.370 nan 0.000 0.496 122 H N 0.760 119.877 119.070 0.078 0.000 2.421 122 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 122 H C 1.746 177.094 175.328 0.034 0.000 1.087 122 H CA 0.823 56.905 56.048 0.057 0.000 1.330 122 H CB 0.150 29.940 29.762 0.047 0.000 1.388 122 H HN 0.364 nan 8.280 nan 0.000 0.526 123 I N 1.771 122.317 120.570 -0.041 0.000 2.399 123 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 123 I C 2.099 178.155 176.117 -0.102 0.000 1.146 123 I CA 1.853 63.118 61.300 -0.059 0.000 1.412 123 I CB -0.202 37.803 38.000 0.008 0.000 1.076 123 I HN 0.359 nan 8.210 nan 0.000 0.432 124 T N -2.558 111.940 114.554 -0.092 0.000 3.118 124 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 124 T C 1.742 176.380 174.700 -0.104 0.000 1.139 124 T CA 0.348 62.406 62.100 -0.069 0.000 1.085 124 T CB -0.331 68.519 68.868 -0.029 0.000 0.934 124 T HN 0.412 nan 8.240 nan 0.000 0.518 125 R N 0.083 120.454 120.500 -0.215 0.000 2.312 125 R HA 0.288 4.628 4.340 -0.000 0.000 0.205 125 R C -0.028 176.177 176.300 -0.159 0.000 0.904 125 R CA -0.209 55.771 56.100 -0.201 0.000 1.052 125 R CB 0.197 30.323 30.300 -0.291 0.000 1.014 125 R HN 0.374 nan 8.270 nan 0.000 0.503 126 I N 2.315 122.794 120.570 -0.153 0.000 2.471 126 I HA -0.036 4.134 4.170 -0.000 0.000 0.286 126 I C 1.295 177.394 176.117 -0.030 0.000 1.079 126 I CA 0.284 61.546 61.300 -0.065 0.000 1.398 126 I CB 1.118 39.099 38.000 -0.032 0.000 1.403 126 I HN -0.107 nan 8.210 nan 0.000 0.530 127 K N 5.062 125.456 120.400 -0.010 0.000 2.167 127 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 127 K C 0.536 177.133 176.600 -0.004 0.000 1.052 127 K CA 0.626 56.911 56.287 -0.005 0.000 0.956 127 K CB 0.045 32.547 32.500 0.003 0.000 0.735 127 K HN 0.480 nan 8.250 nan 0.000 0.451 128 K N 1.948 122.349 120.400 0.002 0.000 2.295 128 K HA 0.121 4.441 4.320 -0.000 0.000 0.270 128 K C -2.469 174.123 176.600 -0.014 0.000 1.011 128 K CA -1.721 54.563 56.287 -0.006 0.000 0.953 128 K CB 0.088 32.591 32.500 0.005 0.000 0.956 128 K HN -0.136 nan 8.250 nan 0.000 0.477 129 P HA 0.022 nan 4.420 nan 0.000 0.271 129 P C -1.039 176.238 177.300 -0.038 0.000 1.218 129 P CA -0.223 62.857 63.100 -0.033 0.000 0.780 129 P CB 0.658 32.332 31.700 -0.045 0.000 0.901 130 V N 4.561 124.456 119.914 -0.032 0.000 2.487 130 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 130 V C 0.123 176.189 176.094 -0.046 0.000 1.028 130 V CA -0.457 61.826 62.300 -0.028 0.000 0.860 130 V CB 1.593 33.418 31.823 0.003 0.000 0.991 130 V HN 0.391 nan 8.190 nan 0.000 0.427 131 I N 3.653 124.180 120.570 -0.073 0.000 2.378 131 I HA 0.699 4.869 4.170 -0.000 0.000 0.291 131 I C 0.370 176.451 176.117 -0.061 0.000 0.992 131 I CA -0.622 60.603 61.300 -0.124 0.000 1.154 131 I CB 1.934 39.788 38.000 -0.244 0.000 1.315 131 I HN 0.697 nan 8.210 nan 0.000 0.448 132 A N 5.215 128.012 122.820 -0.040 0.000 2.274 132 A HA 0.768 5.088 4.320 -0.000 0.000 0.309 132 A C 0.020 177.604 177.584 -0.001 0.000 1.226 132 A CA -0.472 51.572 52.037 0.012 0.000 0.853 132 A CB 0.782 19.728 19.000 -0.090 0.000 1.146 132 A HN 0.807 nan 8.150 nan 0.000 0.518 133 A N 3.255 126.129 122.820 0.090 0.000 2.540 133 A HA 0.546 4.866 4.320 -0.000 0.000 0.340 133 A C -0.326 177.324 177.584 0.109 0.000 1.424 133 A CA -0.349 51.763 52.037 0.124 0.000 0.940 133 A CB -0.111 18.968 19.000 0.132 0.000 1.149 133 A HN 0.838 nan 8.150 nan 0.000 0.505 134 V N 3.979 123.873 119.914 -0.033 0.000 2.389 134 V HA 0.187 4.307 4.120 -0.000 0.000 0.264 134 V C -0.087 175.987 176.094 -0.034 0.000 1.049 134 V CA -0.456 61.746 62.300 -0.163 0.000 0.932 134 V CB 0.393 31.964 31.823 -0.420 0.000 1.011 134 V HN 0.783 nan 8.190 nan 0.000 0.475 135 N N 3.554 122.277 118.700 0.038 0.000 2.372 135 N HA 0.671 5.411 4.740 -0.000 0.000 0.291 135 N C 0.478 175.960 175.510 -0.046 0.000 1.024 135 N CA 1.020 54.073 53.050 0.005 0.000 0.873 135 N CB 2.067 40.581 38.487 0.046 0.000 1.206 135 N HN 0.911 nan 8.380 nan 0.000 0.486 136 G N 1.476 110.190 108.800 -0.144 0.000 2.539 136 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 136 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 136 G C -0.793 173.914 174.900 -0.322 0.000 1.233 136 G CA -0.223 44.712 45.100 -0.275 0.000 0.936 136 G HN 0.489 nan 8.290 nan 0.000 0.571 137 Y N 1.110 121.372 120.300 -0.063 0.000 2.425 137 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 137 Y C 1.081 176.935 175.900 -0.076 0.000 1.157 137 Y CA 0.513 58.563 58.100 -0.083 0.000 1.372 137 Y CB 1.213 39.657 38.460 -0.027 0.000 1.253 137 Y HN 1.204 nan 8.280 nan 0.000 0.536 138 A N 5.582 128.403 122.820 0.002 0.000 2.984 138 A HA 0.623 4.943 4.320 -0.000 0.000 0.320 138 A C -1.216 176.411 177.584 0.071 0.000 1.142 138 A CA -0.542 51.502 52.037 0.013 0.000 0.772 138 A CB -0.317 18.458 19.000 -0.374 0.000 1.195 138 A HN 0.705 nan 8.150 nan 0.000 0.459 139 L N 1.163 122.463 121.223 0.129 0.000 2.333 139 L HA 0.811 5.151 4.340 -0.000 0.000 0.269 139 L C 1.360 178.302 176.870 0.120 0.000 1.010 139 L CA -0.218 54.689 54.840 0.113 0.000 0.818 139 L CB 1.584 43.679 42.059 0.059 0.000 1.306 139 L HN 0.937 nan 8.230 nan 0.000 0.430 140 G N 1.574 110.443 108.800 0.114 0.000 2.651 140 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.315 140 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.315 140 G C 0.925 175.934 174.900 0.182 0.000 1.258 140 G CA 0.506 45.679 45.100 0.121 0.000 1.002 140 G HN 1.047 nan 8.290 nan 0.000 0.551 141 G N 0.457 109.410 108.800 0.254 0.000 2.479 141 G HA2 0.196 4.156 3.960 -0.000 0.000 0.220 141 G HA3 0.196 4.156 3.960 -0.000 0.000 0.220 141 G C 1.724 176.780 174.900 0.260 0.000 1.115 141 G CA 1.875 47.246 45.100 0.453 0.000 0.757 141 G HN 1.684 nan 8.290 nan 0.000 0.560 142 G N -0.355 108.563 108.800 0.197 0.000 2.408 142 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 142 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 142 G C 1.880 176.970 174.900 0.317 0.000 1.156 142 G CA 1.148 46.391 45.100 0.237 0.000 0.793 142 G HN 0.462 nan 8.290 nan 0.000 0.535 143 C N 0.630 120.072 119.300 0.237 0.000 2.446 143 C HA 0.063 4.523 4.460 -0.000 0.000 0.277 143 C C 2.770 177.881 174.990 0.202 0.000 1.275 143 C CA 1.434 60.597 59.018 0.243 0.000 1.727 143 C CB -0.800 27.080 27.740 0.233 0.000 2.010 143 C HN 0.599 nan 8.230 nan 0.000 0.486 144 E N 0.146 120.459 120.200 0.189 0.000 2.077 144 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 144 E C 1.941 178.634 176.600 0.156 0.000 0.989 144 E CA 1.334 57.829 56.400 0.159 0.000 0.800 144 E CB -0.345 29.471 29.700 0.192 0.000 0.746 144 E HN 0.605 nan 8.360 nan 0.000 0.452 145 L N 0.990 122.329 121.223 0.193 0.000 2.056 145 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 145 L C 2.207 179.204 176.870 0.212 0.000 1.078 145 L CA 1.913 56.858 54.840 0.175 0.000 0.749 145 L CB -0.527 41.616 42.059 0.140 0.000 0.901 145 L HN 0.024 nan 8.230 nan 0.000 0.433 146 A N -0.658 122.301 122.820 0.231 0.000 1.933 146 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 146 A C 2.262 179.863 177.584 0.028 0.000 1.175 146 A CA 2.049 54.103 52.037 0.028 0.000 0.628 146 A CB -0.565 18.323 19.000 -0.186 0.000 0.814 146 A HN 0.540 nan 8.150 nan 0.000 0.444 147 M N -1.383 118.244 119.600 0.046 0.000 2.394 147 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 147 M C 2.114 178.400 176.300 -0.024 0.000 1.073 147 M CA 1.051 56.345 55.300 -0.010 0.000 1.111 147 M CB -0.300 32.290 32.600 -0.017 0.000 1.401 147 M HN 0.400 nan 8.290 nan 0.000 0.448 148 M N -0.716 118.893 119.600 0.015 0.000 2.394 148 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 148 M C 0.757 177.056 176.300 -0.001 0.000 1.073 148 M CA 0.258 55.561 55.300 0.004 0.000 1.111 148 M CB -0.231 32.390 32.600 0.035 0.000 1.401 148 M HN 0.257 nan 8.290 nan 0.000 0.448 149 C N 1.379 120.687 119.300 0.013 0.000 2.656 149 C HA -0.012 4.448 4.460 -0.000 0.000 0.391 149 C C 1.727 176.708 174.990 -0.015 0.000 1.300 149 C CA -0.815 58.207 59.018 0.007 0.000 2.302 149 C CB 0.333 28.084 27.740 0.019 0.000 2.655 149 C HN 0.506 nan 8.230 nan 0.000 0.656 150 D N 0.400 120.790 120.400 -0.016 0.000 2.149 150 D HA 0.087 4.727 4.640 -0.000 0.000 0.201 150 D C 0.367 176.659 176.300 -0.013 0.000 0.972 150 D CA 1.468 55.461 54.000 -0.012 0.000 0.835 150 D CB 0.213 41.006 40.800 -0.011 0.000 0.966 150 D HN 0.502 nan 8.370 nan 0.000 0.476 151 I N 0.566 121.116 120.570 -0.032 0.000 2.730 151 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 151 I C -0.653 175.449 176.117 -0.024 0.000 1.089 151 I CA -0.742 60.543 61.300 -0.025 0.000 1.041 151 I CB 3.037 40.990 38.000 -0.079 0.000 1.235 151 I HN -0.319 nan 8.210 nan 0.000 0.423 152 I N 4.777 125.379 120.570 0.053 0.000 2.466 152 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 152 I C -1.368 174.939 176.117 0.316 0.000 1.026 152 I CA -0.723 60.631 61.300 0.090 0.000 1.078 152 I CB 1.772 39.787 38.000 0.025 0.000 1.249 152 I HN 0.330 nan 8.210 nan 0.000 0.429 153 Y N 4.026 124.358 120.300 0.054 0.000 2.377 153 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 153 Y C 0.257 176.224 175.900 0.112 0.000 1.011 153 Y CA -1.561 56.606 58.100 0.112 0.000 1.093 153 Y CB 2.162 40.743 38.460 0.201 0.000 1.201 153 Y HN 0.550 nan 8.280 nan 0.000 0.455 154 A N 1.692 124.645 122.820 0.221 0.000 2.365 154 A HA 0.771 5.091 4.320 -0.000 0.000 0.318 154 A C 0.181 177.837 177.584 0.121 0.000 1.091 154 A CA -0.308 51.837 52.037 0.179 0.000 0.763 154 A CB 0.799 19.945 19.000 0.244 0.000 1.248 154 A HN 0.852 nan 8.150 nan 0.000 0.442 155 G N -0.112 108.743 108.800 0.092 0.000 2.572 155 G HA2 0.398 4.358 3.960 -0.000 0.000 0.261 155 G HA3 0.398 4.358 3.960 -0.000 0.000 0.261 155 G C 0.358 175.276 174.900 0.030 0.000 1.197 155 G CA -0.144 44.998 45.100 0.071 0.000 0.870 155 G HN 0.848 nan 8.290 nan 0.000 0.548 156 E N -0.218 119.993 120.200 0.020 0.000 2.209 156 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 156 E C 1.529 178.120 176.600 -0.016 0.000 0.993 156 E CA 0.855 57.254 56.400 -0.002 0.000 0.819 156 E CB 0.152 29.851 29.700 -0.002 0.000 0.745 156 E HN 0.256 nan 8.360 nan 0.000 0.477 157 K N -0.016 120.364 120.400 -0.033 0.000 2.397 157 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 157 K C -0.039 176.490 176.600 -0.118 0.000 1.022 157 K CA -0.069 56.176 56.287 -0.070 0.000 1.141 157 K CB 0.846 33.296 32.500 -0.083 0.000 0.857 157 K HN -0.004 nan 8.250 nan 0.000 0.514 158 A N 1.439 124.205 122.820 -0.090 0.000 2.445 158 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 158 A C -0.179 177.313 177.584 -0.152 0.000 1.075 158 A CA 0.235 52.172 52.037 -0.168 0.000 0.777 158 A CB 0.362 19.281 19.000 -0.135 0.000 1.013 158 A HN 0.278 nan 8.150 nan 0.000 0.493 159 Q N 0.134 119.761 119.800 -0.287 0.000 2.305 159 Q HA 0.539 4.879 4.340 -0.000 0.000 0.271 159 Q C -1.860 174.009 176.000 -0.219 0.000 1.046 159 Q CA -0.196 55.541 55.803 -0.110 0.000 0.798 159 Q CB 2.129 30.850 28.738 -0.030 0.000 1.286 159 Q HN 0.670 nan 8.270 nan 0.000 0.435 160 F N 0.119 120.098 119.950 0.049 0.000 2.507 160 F HA 0.885 5.412 4.527 -0.000 0.000 0.327 160 F C 0.765 176.603 175.800 0.063 0.000 1.068 160 F CA -0.496 57.534 58.000 0.051 0.000 0.965 160 F CB 2.422 41.428 39.000 0.011 0.000 1.192 160 F HN 0.570 nan 8.300 nan 0.000 0.476 161 G N 1.039 109.983 108.800 0.240 0.000 2.519 161 G HA2 0.444 4.404 3.960 -0.000 0.000 0.292 161 G HA3 0.444 4.404 3.960 -0.000 0.000 0.292 161 G C -2.164 172.810 174.900 0.123 0.000 1.507 161 G CA -0.811 44.382 45.100 0.155 0.000 0.806 161 G HN 0.294 nan 8.290 nan 0.000 0.523 162 Q N 1.010 120.864 119.800 0.089 0.000 2.907 162 Q HA 0.264 4.603 4.340 -0.000 0.000 0.262 162 Q C -2.140 173.890 176.000 0.050 0.000 0.997 162 Q CA -1.635 54.210 55.803 0.071 0.000 0.797 162 Q CB 2.568 31.342 28.738 0.060 0.000 1.228 162 Q HN 0.485 nan 8.270 nan 0.000 0.466 163 P HA 0.005 nan 4.420 nan 0.000 0.253 163 P C 0.314 177.627 177.300 0.022 0.000 1.281 163 P CA 0.278 63.395 63.100 0.027 0.000 0.792 163 P CB 0.626 32.334 31.700 0.015 0.000 1.193 164 E N 0.235 120.450 120.200 0.025 0.000 2.118 164 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 164 E C 1.755 178.364 176.600 0.015 0.000 0.992 164 E CA 0.873 57.285 56.400 0.019 0.000 0.804 164 E CB -0.978 28.731 29.700 0.015 0.000 0.741 164 E HN 0.187 nan 8.360 nan 0.000 0.458 165 I N 0.401 120.980 120.570 0.016 0.000 2.335 165 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 165 I C 1.594 177.718 176.117 0.011 0.000 1.129 165 I CA 1.229 62.537 61.300 0.013 0.000 1.402 165 I CB -0.042 37.966 38.000 0.013 0.000 1.069 165 I HN 0.111 nan 8.210 nan 0.000 0.424 166 L N -0.570 120.660 121.223 0.011 0.000 2.362 166 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 166 L C 1.676 178.551 176.870 0.008 0.000 1.134 166 L CA 0.773 55.618 54.840 0.008 0.000 0.807 166 L CB -0.499 41.563 42.059 0.007 0.000 0.927 166 L HN 0.252 nan 8.230 nan 0.000 0.447 167 L N -0.692 120.537 121.223 0.010 0.000 2.728 167 L HA 0.302 4.642 4.340 -0.000 0.000 0.238 167 L C 1.275 178.153 176.870 0.013 0.000 1.143 167 L CA 0.243 55.090 54.840 0.012 0.000 0.937 167 L CB 0.050 42.119 42.059 0.016 0.000 1.225 167 L HN 0.356 nan 8.230 nan 0.000 0.507 168 G N 0.537 109.344 108.800 0.011 0.000 2.147 168 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 168 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 168 G C 0.198 175.107 174.900 0.015 0.000 1.005 168 G CA 0.634 45.741 45.100 0.011 0.000 0.713 168 G HN 0.355 nan 8.290 nan 0.000 0.515 169 T N -0.796 113.768 114.554 0.016 0.000 2.716 169 T HA 0.771 5.121 4.350 -0.000 0.000 0.286 169 T C 0.006 174.713 174.700 0.012 0.000 1.052 169 T CA -0.065 62.046 62.100 0.018 0.000 1.024 169 T CB 1.476 70.359 68.868 0.025 0.000 1.349 169 T HN 1.185 nan 8.240 nan 0.000 0.525 170 I N -0.732 119.843 120.570 0.009 0.000 3.067 170 I HA 0.787 4.957 4.170 -0.000 0.000 0.312 170 I C -2.853 173.260 176.117 -0.007 0.000 1.073 170 I CA -3.208 58.095 61.300 0.005 0.000 1.016 170 I CB 1.869 39.873 38.000 0.006 0.000 1.227 170 I HN 0.348 nan 8.210 nan 0.000 0.456 171 P HA 0.188 nan 4.420 nan 0.000 0.268 171 P C 0.193 177.469 177.300 -0.040 0.000 1.204 171 P CA 0.076 63.170 63.100 -0.011 0.000 0.768 171 P CB 0.787 32.494 31.700 0.011 0.000 0.842 172 G N 1.710 110.452 108.800 -0.096 0.000 3.519 172 G HA2 0.385 4.345 3.960 -0.000 0.000 0.269 172 G HA3 0.385 4.345 3.960 -0.000 0.000 0.269 172 G C 0.412 175.212 174.900 -0.167 0.000 1.028 172 G CA 0.087 45.098 45.100 -0.148 0.000 0.809 172 G HN 0.584 nan 8.290 nan 0.000 0.521 173 A N -0.355 122.420 122.820 -0.075 0.000 2.806 173 A HA 0.593 4.913 4.320 -0.000 0.000 0.266 173 A C 1.223 178.834 177.584 0.045 0.000 0.926 173 A CA 0.560 52.602 52.037 0.008 0.000 1.068 173 A CB -0.349 18.747 19.000 0.160 0.000 1.189 173 A HN 1.456 nan 8.150 nan 0.000 0.481 174 G N -1.216 107.591 108.800 0.011 0.000 2.141 174 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.231 174 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.231 174 G C 1.203 176.107 174.900 0.007 0.000 0.984 174 G CA 0.531 45.634 45.100 0.004 0.000 0.660 174 G HN 1.490 nan 8.290 nan 0.000 0.525 175 G N 0.088 108.900 108.800 0.020 0.000 2.443 175 G HA2 0.140 4.100 3.960 -0.000 0.000 0.219 175 G HA3 0.140 4.100 3.960 -0.000 0.000 0.219 175 G C 1.714 176.621 174.900 0.012 0.000 1.131 175 G CA 2.191 47.308 45.100 0.027 0.000 0.775 175 G HN 1.432 nan 8.290 nan 0.000 0.547 176 T N -3.108 111.449 114.554 0.005 0.000 3.081 176 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 176 T C 1.965 176.662 174.700 -0.004 0.000 1.100 176 T CA 0.565 62.667 62.100 0.003 0.000 1.038 176 T CB 0.291 69.162 68.868 0.004 0.000 0.962 176 T HN 0.141 nan 8.240 nan 0.000 0.516 177 Q N 1.210 121.002 119.800 -0.013 0.000 2.514 177 Q HA 0.315 4.655 4.340 -0.000 0.000 0.208 177 Q C 2.498 178.464 176.000 -0.057 0.000 0.938 177 Q CA 0.570 56.359 55.803 -0.025 0.000 0.892 177 Q CB -0.064 28.660 28.738 -0.024 0.000 1.050 177 Q HN 0.481 nan 8.270 nan 0.000 0.595 178 R N 0.536 120.986 120.500 -0.082 0.000 2.115 178 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 178 R C 2.274 178.511 176.300 -0.107 0.000 1.100 178 R CA 0.560 56.573 56.100 -0.145 0.000 0.980 178 R CB -0.232 29.979 30.300 -0.149 0.000 0.875 178 R HN 0.064 nan 8.270 nan 0.000 0.445 179 L N 0.887 122.074 121.223 -0.059 0.000 2.005 179 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 179 L C 1.893 178.740 176.870 -0.039 0.000 1.072 179 L CA 1.991 56.803 54.840 -0.047 0.000 0.744 179 L CB -0.752 41.297 42.059 -0.017 0.000 0.895 179 L HN 0.033 nan 8.230 nan 0.000 0.433 180 T N -0.181 114.359 114.554 -0.024 0.000 2.684 180 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 180 T C 1.939 176.639 174.700 -0.000 0.000 1.036 180 T CA 1.831 63.926 62.100 -0.009 0.000 1.148 180 T CB -0.316 68.552 68.868 -0.000 0.000 0.863 180 T HN 0.361 nan 8.240 nan 0.000 0.436 181 R N 0.781 121.278 120.500 -0.004 0.000 2.189 181 R HA 0.142 4.482 4.340 -0.000 0.000 0.223 181 R C 2.476 178.804 176.300 0.046 0.000 1.092 181 R CA 1.003 57.129 56.100 0.042 0.000 0.989 181 R CB -0.190 30.131 30.300 0.036 0.000 0.876 181 R HN 0.379 nan 8.270 nan 0.000 0.457 182 A N -0.221 122.590 122.820 -0.016 0.000 2.014 182 A HA 0.089 4.409 4.320 -0.000 0.000 0.210 182 A C 1.886 179.454 177.584 -0.026 0.000 1.188 182 A CA 0.272 52.297 52.037 -0.020 0.000 0.731 182 A CB 0.460 19.416 19.000 -0.074 0.000 0.858 182 A HN 0.102 nan 8.150 nan 0.000 0.464 183 V N -1.030 118.864 119.914 -0.033 0.000 3.621 183 V HA 0.429 4.549 4.120 -0.000 0.000 0.263 183 V C 1.040 177.123 176.094 -0.017 0.000 1.272 183 V CA 1.065 63.343 62.300 -0.035 0.000 1.080 183 V CB -0.108 31.684 31.823 -0.052 0.000 0.816 183 V HN 1.142 nan 8.190 nan 0.000 0.451 184 G N 0.271 109.068 108.800 -0.006 0.000 2.663 184 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 184 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 184 G C 0.266 175.166 174.900 0.000 0.000 1.246 184 G CA 0.168 45.269 45.100 0.000 0.000 0.795 184 G HN 0.143 nan 8.290 nan 0.000 0.627 185 K N -0.052 120.351 120.400 0.004 0.000 2.026 185 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 185 K C 2.836 179.437 176.600 0.003 0.000 1.048 185 K CA 2.262 58.552 56.287 0.004 0.000 0.929 185 K CB -0.335 32.168 32.500 0.005 0.000 0.713 185 K HN 0.572 nan 8.250 nan 0.000 0.439 186 S N 0.630 116.331 115.700 0.001 0.000 2.348 186 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 186 S C 1.915 176.516 174.600 0.002 0.000 1.033 186 S CA 1.282 59.483 58.200 0.002 0.000 1.010 186 S CB -0.309 62.891 63.200 0.000 0.000 0.891 186 S HN 0.342 nan 8.310 nan 0.000 0.442 187 L N 1.640 122.863 121.223 -0.001 0.000 2.093 187 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 187 L C 2.495 179.367 176.870 0.003 0.000 1.085 187 L CA 1.937 56.777 54.840 0.000 0.000 0.755 187 L CB -1.228 40.827 42.059 -0.006 0.000 0.904 187 L HN 0.351 nan 8.230 nan 0.000 0.435 188 A N -0.948 121.872 122.820 0.001 0.000 1.877 188 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 188 A C 2.222 179.811 177.584 0.008 0.000 1.186 188 A CA 1.977 54.016 52.037 0.003 0.000 0.620 188 A CB -0.504 18.496 19.000 -0.000 0.000 0.822 188 A HN 0.425 nan 8.150 nan 0.000 0.443 189 M N -0.690 118.914 119.600 0.007 0.000 2.086 189 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 189 M C 2.093 178.400 176.300 0.011 0.000 1.067 189 M CA 1.973 57.278 55.300 0.008 0.000 1.116 189 M CB -1.254 31.350 32.600 0.006 0.000 1.348 189 M HN 0.705 nan 8.290 nan 0.000 0.407 190 E N -0.029 120.178 120.200 0.011 0.000 2.077 190 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 190 E C 2.048 178.659 176.600 0.019 0.000 0.989 190 E CA 1.198 57.606 56.400 0.013 0.000 0.800 190 E CB 0.059 29.766 29.700 0.012 0.000 0.746 190 E HN 0.446 nan 8.360 nan 0.000 0.452 191 M N -0.195 119.418 119.600 0.022 0.000 2.156 191 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 191 M C 2.282 178.600 176.300 0.031 0.000 1.067 191 M CA 0.946 56.265 55.300 0.031 0.000 1.131 191 M CB 0.133 32.755 32.600 0.037 0.000 1.368 191 M HN 0.072 nan 8.290 nan 0.000 0.416 192 V N 0.511 120.439 119.914 0.025 0.000 2.548 192 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 192 V C 2.105 178.210 176.094 0.018 0.000 1.055 192 V CA 1.301 63.615 62.300 0.022 0.000 1.065 192 V CB -0.439 31.395 31.823 0.017 0.000 0.681 192 V HN 0.458 nan 8.190 nan 0.000 0.462 193 L N 0.199 121.431 121.223 0.016 0.000 2.270 193 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 193 L C 2.494 179.373 176.870 0.014 0.000 1.104 193 L CA 1.682 56.529 54.840 0.013 0.000 0.804 193 L CB -0.585 41.480 42.059 0.010 0.000 0.937 193 L HN 0.560 nan 8.230 nan 0.000 0.450 194 T N -4.924 109.641 114.554 0.017 0.000 3.000 194 T HA 0.228 4.578 4.350 -0.000 0.000 0.248 194 T C 1.510 176.223 174.700 0.021 0.000 1.034 194 T CA 0.633 62.744 62.100 0.017 0.000 1.060 194 T CB 0.817 69.695 68.868 0.018 0.000 0.983 194 T HN 0.346 nan 8.240 nan 0.000 0.482 195 G N 1.583 110.398 108.800 0.026 0.000 2.176 195 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 195 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 195 G C -0.344 174.579 174.900 0.037 0.000 0.979 195 G CA 0.032 45.150 45.100 0.030 0.000 0.641 195 G HN 0.602 nan 8.290 nan 0.000 0.530 196 D N 0.401 120.824 120.400 0.038 0.000 2.400 196 D HA 0.414 5.054 4.640 -0.000 0.000 0.238 196 D C 1.174 177.513 176.300 0.065 0.000 1.157 196 D CA 0.255 54.282 54.000 0.046 0.000 0.889 196 D CB 0.497 41.320 40.800 0.039 0.000 1.199 196 D HN 0.429 nan 8.370 nan 0.000 0.436 197 R N 0.610 121.156 120.500 0.078 0.000 2.643 197 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 197 R C 0.079 176.440 176.300 0.101 0.000 0.995 197 R CA -0.816 55.349 56.100 0.107 0.000 1.032 197 R CB 1.327 31.704 30.300 0.129 0.000 1.126 197 R HN 0.480 nan 8.270 nan 0.000 0.505 198 I N -1.991 118.658 120.570 0.132 0.000 2.740 198 I HA 0.500 4.670 4.170 -0.000 0.000 0.303 198 I C 0.155 176.364 176.117 0.152 0.000 1.044 198 I CA -0.909 60.460 61.300 0.114 0.000 1.064 198 I CB 2.245 40.299 38.000 0.089 0.000 1.249 198 I HN 0.618 nan 8.210 nan 0.000 0.433 199 S N 3.558 119.322 115.700 0.106 0.000 2.641 199 S HA 0.525 4.995 4.470 -0.000 0.000 0.261 199 S C 1.247 175.937 174.600 0.150 0.000 1.257 199 S CA -0.094 58.166 58.200 0.101 0.000 0.983 199 S CB 1.410 64.639 63.200 0.049 0.000 0.990 199 S HN 0.977 nan 8.310 nan 0.000 0.572 200 A N 0.361 123.259 122.820 0.130 0.000 1.902 200 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 200 A C 2.244 179.855 177.584 0.046 0.000 1.181 200 A CA 1.711 53.837 52.037 0.149 0.000 0.623 200 A CB -1.230 17.823 19.000 0.088 0.000 0.818 200 A HN 0.808 nan 8.150 nan 0.000 0.443 201 Q N 0.362 120.170 119.800 0.015 0.000 2.084 201 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 201 Q C 1.571 177.557 176.000 -0.024 0.000 0.978 201 Q CA 1.767 57.559 55.803 -0.018 0.000 0.844 201 Q CB -0.297 28.430 28.738 -0.019 0.000 0.898 201 Q HN 0.634 nan 8.270 nan 0.000 0.426 202 D N 0.078 120.475 120.400 -0.006 0.000 2.117 202 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 202 D C 1.713 177.983 176.300 -0.050 0.000 0.987 202 D CA 1.423 55.414 54.000 -0.016 0.000 0.829 202 D CB -0.301 40.502 40.800 0.006 0.000 0.961 202 D HN 0.290 nan 8.370 nan 0.000 0.460 203 A N 0.886 123.666 122.820 -0.067 0.000 1.933 203 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 203 A C 2.093 179.572 177.584 -0.176 0.000 1.175 203 A CA 1.656 53.576 52.037 -0.196 0.000 0.628 203 A CB -0.407 18.352 19.000 -0.401 0.000 0.814 203 A HN 0.164 nan 8.150 nan 0.000 0.444 204 K N -1.150 119.181 120.400 -0.116 0.000 2.062 204 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 204 K C 2.246 178.794 176.600 -0.086 0.000 1.051 204 K CA 1.357 57.581 56.287 -0.106 0.000 0.941 204 K CB -0.155 32.284 32.500 -0.103 0.000 0.719 204 K HN 0.328 nan 8.250 nan 0.000 0.440 205 Q N 0.334 120.092 119.800 -0.070 0.000 2.112 205 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 205 Q C 1.722 177.690 176.000 -0.053 0.000 0.987 205 Q CA 2.170 57.940 55.803 -0.054 0.000 0.858 205 Q CB -0.274 28.438 28.738 -0.042 0.000 0.905 205 Q HN 0.451 nan 8.270 nan 0.000 0.420 206 A N -1.708 121.073 122.820 -0.063 0.000 2.169 206 A HA 0.359 4.678 4.320 -0.000 0.000 0.212 206 A C 1.484 179.029 177.584 -0.065 0.000 1.153 206 A CA 1.008 53.009 52.037 -0.060 0.000 0.756 206 A CB -0.298 18.663 19.000 -0.066 0.000 0.813 206 A HN 0.506 nan 8.150 nan 0.000 0.471 207 G N -1.681 107.071 108.800 -0.080 0.000 2.157 207 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 207 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 207 G C 0.730 175.571 174.900 -0.098 0.000 0.982 207 G CA 0.525 45.583 45.100 -0.070 0.000 0.650 207 G HN 0.768 nan 8.290 nan 0.000 0.527 208 L N 0.618 121.741 121.223 -0.166 0.000 2.109 208 L HA 0.465 4.805 4.340 -0.000 0.000 0.207 208 L C 1.542 178.262 176.870 -0.248 0.000 1.086 208 L CA 2.289 56.980 54.840 -0.248 0.000 0.760 208 L CB 0.064 41.875 42.059 -0.413 0.000 0.910 208 L HN 0.971 nan 8.230 nan 0.000 0.437 209 V N -3.224 116.554 119.914 -0.226 0.000 2.769 209 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 209 V C 0.679 176.736 176.094 -0.062 0.000 1.061 209 V CA 0.126 62.352 62.300 -0.123 0.000 0.931 209 V CB 1.542 33.296 31.823 -0.116 0.000 1.010 209 V HN 0.222 nan 8.190 nan 0.000 0.433 210 S N 1.202 116.912 115.700 0.016 0.000 2.511 210 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 210 S C 0.338 174.870 174.600 -0.112 0.000 0.997 210 S CA -0.072 58.125 58.200 -0.005 0.000 0.908 210 S CB -0.090 63.156 63.200 0.077 0.000 0.803 210 S HN 0.805 nan 8.310 nan 0.000 0.504 211 K N 0.381 120.653 120.400 -0.213 0.000 2.546 211 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 211 K C -1.956 174.335 176.600 -0.514 0.000 0.937 211 K CA -0.463 55.502 56.287 -0.536 0.000 0.833 211 K CB 1.858 33.747 32.500 -1.019 0.000 1.378 211 K HN 0.168 nan 8.250 nan 0.000 0.432 212 I N 3.547 123.737 120.570 -0.633 0.000 2.509 212 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 212 I C -1.016 174.694 176.117 -0.680 0.000 1.020 212 I CA -0.789 60.258 61.300 -0.421 0.000 1.088 212 I CB 1.136 38.994 38.000 -0.236 0.000 1.267 212 I HN 0.415 nan 8.210 nan 0.000 0.430 213 F N 5.084 124.986 119.950 -0.079 0.000 2.613 213 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 213 F C -2.388 173.398 175.800 -0.023 0.000 1.075 213 F CA -2.419 55.547 58.000 -0.057 0.000 0.945 213 F CB 1.590 40.562 39.000 -0.048 0.000 1.310 213 F HN 0.152 nan 8.300 nan 0.000 0.467 214 P HA 0.026 nan 4.420 nan 0.000 0.267 214 P C 0.878 178.236 177.300 0.097 0.000 1.200 214 P CA 0.200 63.365 63.100 0.109 0.000 0.772 214 P CB 0.595 32.351 31.700 0.093 0.000 0.855 215 V N 2.614 122.562 119.914 0.057 0.000 2.317 215 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 215 V C 2.085 178.206 176.094 0.044 0.000 1.065 215 V CA 1.952 64.279 62.300 0.044 0.000 1.049 215 V CB -0.992 30.842 31.823 0.018 0.000 0.651 215 V HN 0.634 nan 8.190 nan 0.000 0.450 216 E N 0.712 120.934 120.200 0.036 0.000 2.072 216 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 216 E C 2.244 178.856 176.600 0.020 0.000 0.985 216 E CA 1.913 58.328 56.400 0.026 0.000 0.801 216 E CB -0.754 28.958 29.700 0.020 0.000 0.750 216 E HN 0.798 nan 8.360 nan 0.000 0.452 217 T N -0.991 113.576 114.554 0.023 0.000 3.107 217 T HA 0.114 4.464 4.350 -0.000 0.000 0.249 217 T C 1.815 176.485 174.700 -0.050 0.000 1.096 217 T CA -0.058 62.031 62.100 -0.018 0.000 1.012 217 T CB -0.072 68.777 68.868 -0.030 0.000 0.977 217 T HN -0.021 nan 8.240 nan 0.000 0.527 218 L N 2.103 123.347 121.223 0.035 0.000 1.956 218 L HA -0.074 4.266 4.340 -0.000 0.000 0.216 218 L C 2.484 179.381 176.870 0.045 0.000 1.073 218 L CA 1.852 56.744 54.840 0.086 0.000 0.762 218 L CB -0.953 41.197 42.059 0.151 0.000 0.889 218 L HN 0.177 nan 8.230 nan 0.000 0.433 219 V N -0.094 119.845 119.914 0.042 0.000 2.392 219 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 219 V C 2.612 178.695 176.094 -0.019 0.000 1.059 219 V CA 2.070 64.386 62.300 0.028 0.000 1.051 219 V CB -0.864 30.977 31.823 0.030 0.000 0.658 219 V HN 0.646 nan 8.190 nan 0.000 0.455 220 E N -0.047 120.125 120.200 -0.046 0.000 2.051 220 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 220 E C 2.244 178.773 176.600 -0.118 0.000 0.991 220 E CA 1.317 57.674 56.400 -0.071 0.000 0.799 220 E CB -0.011 29.646 29.700 -0.071 0.000 0.748 220 E HN 0.590 nan 8.360 nan 0.000 0.449 221 E N 0.136 120.205 120.200 -0.219 0.000 2.106 221 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 221 E C 1.941 178.501 176.600 -0.066 0.000 0.984 221 E CA 0.943 57.119 56.400 -0.373 0.000 0.806 221 E CB -0.180 28.810 29.700 -1.184 0.000 0.750 221 E HN 0.351 nan 8.360 nan 0.000 0.458 222 A N 1.151 123.990 122.820 0.031 0.000 1.930 222 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 222 A C 2.284 179.806 177.584 -0.104 0.000 1.175 222 A CA 0.883 52.891 52.037 -0.048 0.000 0.627 222 A CB -0.576 18.396 19.000 -0.046 0.000 0.815 222 A HN 0.149 nan 8.150 nan 0.000 0.443 223 I N -0.120 120.407 120.570 -0.072 0.000 2.361 223 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 223 I C 2.662 178.742 176.117 -0.062 0.000 1.133 223 I CA 1.076 62.331 61.300 -0.074 0.000 1.413 223 I CB -0.250 37.713 38.000 -0.061 0.000 1.073 223 I HN 0.406 nan 8.210 nan 0.000 0.424 224 Q N -0.335 119.435 119.800 -0.050 0.000 2.084 224 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 224 Q C 2.539 178.532 176.000 -0.010 0.000 0.978 224 Q CA 1.876 57.662 55.803 -0.029 0.000 0.844 224 Q CB -0.838 27.882 28.738 -0.030 0.000 0.898 224 Q HN 0.613 nan 8.270 nan 0.000 0.426 225 C N 0.907 120.206 119.300 -0.001 0.000 2.432 225 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 225 C C 2.954 177.911 174.990 -0.054 0.000 1.249 225 C CA 1.172 60.189 59.018 -0.001 0.000 1.725 225 C CB -1.058 26.650 27.740 -0.054 0.000 2.028 225 C HN 0.587 nan 8.230 nan 0.000 0.477 226 A N -0.440 122.323 122.820 -0.095 0.000 1.972 226 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 226 A C 2.160 179.703 177.584 -0.068 0.000 1.169 226 A CA 1.908 53.888 52.037 -0.095 0.000 0.635 226 A CB -0.819 18.110 19.000 -0.119 0.000 0.810 226 A HN 0.818 nan 8.150 nan 0.000 0.446 227 E N -0.013 120.156 120.200 -0.053 0.000 2.051 227 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 227 E C 1.952 178.542 176.600 -0.017 0.000 0.991 227 E CA 1.315 57.694 56.400 -0.035 0.000 0.799 227 E CB -0.094 29.590 29.700 -0.027 0.000 0.748 227 E HN 0.598 nan 8.360 nan 0.000 0.449 228 K N 0.224 120.620 120.400 -0.007 0.000 2.074 228 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 228 K C 2.194 178.791 176.600 -0.005 0.000 1.048 228 K CA 1.500 57.792 56.287 0.009 0.000 0.926 228 K CB -0.186 32.327 32.500 0.021 0.000 0.713 228 K HN 0.269 nan 8.250 nan 0.000 0.444 229 I N 0.678 121.233 120.570 -0.025 0.000 2.315 229 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 229 I C 2.453 178.539 176.117 -0.052 0.000 1.117 229 I CA 0.840 62.115 61.300 -0.043 0.000 1.404 229 I CB -0.359 37.610 38.000 -0.052 0.000 1.071 229 I HN 0.121 nan 8.210 nan 0.000 0.419 230 A N 0.876 123.670 122.820 -0.044 0.000 2.015 230 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 230 A C 1.970 179.544 177.584 -0.017 0.000 1.163 230 A CA 1.332 53.346 52.037 -0.039 0.000 0.646 230 A CB -0.551 18.425 19.000 -0.040 0.000 0.806 230 A HN 0.381 nan 8.150 nan 0.000 0.448 231 N N 1.055 119.757 118.700 0.004 0.000 2.272 231 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 231 N C 0.181 175.731 175.510 0.066 0.000 1.014 231 N CA 0.627 53.711 53.050 0.057 0.000 0.870 231 N CB -0.344 38.187 38.487 0.074 0.000 0.975 231 N HN 0.500 nan 8.380 nan 0.000 0.433 232 N N 0.005 118.658 118.700 -0.079 0.000 2.379 232 N HA -0.008 4.732 4.740 -0.000 0.000 0.260 232 N C -0.070 175.199 175.510 -0.402 0.000 1.254 232 N CA -0.121 52.703 53.050 -0.376 0.000 0.958 232 N CB 0.492 38.770 38.487 -0.348 0.000 1.208 232 N HN -0.102 nan 8.380 nan 0.000 0.532 233 S N 0.003 115.263 115.700 -0.734 0.000 2.516 233 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 233 S C 1.209 175.690 174.600 -0.198 0.000 1.286 233 S CA -0.243 57.739 58.200 -0.364 0.000 1.066 233 S CB 0.183 63.161 63.200 -0.371 0.000 0.884 233 S HN 0.326 nan 8.310 nan 0.000 0.491 234 K N 4.144 124.489 120.400 -0.091 0.000 2.032 234 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 234 K C 1.872 178.441 176.600 -0.051 0.000 1.048 234 K CA 1.680 57.933 56.287 -0.057 0.000 0.927 234 K CB -0.300 32.190 32.500 -0.016 0.000 0.712 234 K HN 0.779 nan 8.250 nan 0.000 0.441 235 I N 1.122 121.668 120.570 -0.040 0.000 2.226 235 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 235 I C 1.784 177.870 176.117 -0.053 0.000 1.100 235 I CA 1.165 62.446 61.300 -0.032 0.000 1.374 235 I CB 0.075 38.063 38.000 -0.020 0.000 1.057 235 I HN 0.068 nan 8.210 nan 0.000 0.413 236 I N 0.286 120.802 120.570 -0.089 0.000 2.202 236 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 236 I C 2.673 178.741 176.117 -0.083 0.000 1.091 236 I CA 1.194 62.436 61.300 -0.096 0.000 1.368 236 I CB -1.478 36.430 38.000 -0.153 0.000 1.058 236 I HN 0.113 nan 8.210 nan 0.000 0.410 237 V N 1.590 121.442 119.914 -0.103 0.000 2.392 237 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 237 V C 2.786 178.853 176.094 -0.046 0.000 1.059 237 V CA 1.891 64.143 62.300 -0.080 0.000 1.051 237 V CB -1.077 30.692 31.823 -0.090 0.000 0.658 237 V HN 0.476 nan 8.190 nan 0.000 0.455 238 A N -1.219 121.578 122.820 -0.038 0.000 2.014 238 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 238 A C 2.203 179.780 177.584 -0.012 0.000 1.163 238 A CA 1.751 53.776 52.037 -0.020 0.000 0.652 238 A CB -0.373 18.619 19.000 -0.013 0.000 0.808 238 A HN 0.507 nan 8.150 nan 0.000 0.449 239 M N -0.797 118.794 119.600 -0.016 0.000 2.156 239 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 239 M C 2.579 178.879 176.300 0.000 0.000 1.067 239 M CA 1.259 56.557 55.300 -0.004 0.000 1.131 239 M CB -0.344 32.254 32.600 -0.003 0.000 1.368 239 M HN 0.460 nan 8.290 nan 0.000 0.416 240 A N 0.888 123.703 122.820 -0.008 0.000 1.883 240 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 240 A C 2.107 179.690 177.584 -0.000 0.000 1.186 240 A CA 2.221 54.256 52.037 -0.004 0.000 0.624 240 A CB -0.748 18.243 19.000 -0.015 0.000 0.822 240 A HN 0.500 nan 8.150 nan 0.000 0.444 241 K N -0.238 120.161 120.400 -0.002 0.000 2.147 241 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 241 K C 1.897 178.508 176.600 0.019 0.000 1.049 241 K CA 1.786 58.078 56.287 0.008 0.000 0.936 241 K CB -0.167 32.333 32.500 -0.000 0.000 0.722 241 K HN 0.546 nan 8.250 nan 0.000 0.446 242 E N -0.107 120.100 120.200 0.012 0.000 2.152 242 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 242 E C 1.824 178.434 176.600 0.017 0.000 0.983 242 E CA 0.956 57.367 56.400 0.017 0.000 0.818 242 E CB 0.045 29.752 29.700 0.012 0.000 0.758 242 E HN 0.289 nan 8.360 nan 0.000 0.467 243 S N -0.858 114.847 115.700 0.008 0.000 2.357 243 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 243 S C 1.939 176.531 174.600 -0.012 0.000 1.031 243 S CA 1.052 59.249 58.200 -0.004 0.000 0.982 243 S CB -0.147 63.050 63.200 -0.006 0.000 0.853 243 S HN 0.177 nan 8.310 nan 0.000 0.458 244 V N 3.089 123.004 119.914 0.002 0.000 2.287 244 V HA -0.176 3.943 4.120 -0.000 0.000 0.248 244 V C 2.357 178.482 176.094 0.051 0.000 1.053 244 V CA 1.915 64.219 62.300 0.007 0.000 1.027 244 V CB -0.885 30.961 31.823 0.038 0.000 0.646 244 V HN 0.479 nan 8.190 nan 0.000 0.447 245 N N 0.480 119.243 118.700 0.105 0.000 2.149 245 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 245 N C 1.827 177.439 175.510 0.169 0.000 1.019 245 N CA 1.586 54.759 53.050 0.204 0.000 0.857 245 N CB -0.457 38.107 38.487 0.129 0.000 0.997 245 N HN 0.510 nan 8.380 nan 0.000 0.426 246 A N 0.763 123.612 122.820 0.049 0.000 2.131 246 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 246 A C 2.204 179.742 177.584 -0.077 0.000 1.158 246 A CA 1.489 53.529 52.037 0.005 0.000 0.665 246 A CB -0.548 18.444 19.000 -0.014 0.000 0.795 246 A HN 0.300 nan 8.150 nan 0.000 0.460 247 A N -1.499 121.192 122.820 -0.215 0.000 2.178 247 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 247 A C 1.304 178.523 177.584 -0.607 0.000 1.157 247 A CA 1.073 52.836 52.037 -0.455 0.000 0.689 247 A CB -0.615 17.990 19.000 -0.658 0.000 0.787 247 A HN 0.518 nan 8.150 nan 0.000 0.465 248 F N -0.957 118.987 119.950 -0.010 0.000 2.661 248 F HA 0.248 4.775 4.527 -0.000 0.000 0.306 248 F C 1.274 177.072 175.800 -0.004 0.000 1.094 248 F CA -0.015 57.981 58.000 -0.007 0.000 1.254 248 F CB 0.646 39.642 39.000 -0.006 0.000 1.040 248 F HN 0.117 nan 8.300 nan 0.000 0.562 249 E N -0.070 120.187 120.200 0.095 0.000 2.601 249 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 249 E C 0.277 176.892 176.600 0.025 0.000 0.964 249 E CA 0.491 56.931 56.400 0.067 0.000 1.050 249 E CB 0.914 30.652 29.700 0.064 0.000 1.068 249 E HN 0.343 nan 8.360 nan 0.000 0.496 250 M N -0.321 119.276 119.600 -0.006 0.000 2.755 250 M HA 0.226 4.706 4.480 -0.000 0.000 0.273 250 M C -0.315 175.965 176.300 -0.033 0.000 1.278 250 M CA -0.796 54.493 55.300 -0.017 0.000 0.819 250 M CB 2.081 34.666 32.600 -0.025 0.000 1.694 250 M HN -0.179 nan 8.290 nan 0.000 0.460 251 T N -0.731 113.806 114.554 -0.028 0.000 2.860 251 T HA 0.243 4.593 4.350 -0.000 0.000 0.299 251 T C 0.751 175.422 174.700 -0.049 0.000 1.045 251 T CA -0.708 61.372 62.100 -0.034 0.000 1.071 251 T CB 0.760 69.614 68.868 -0.024 0.000 0.985 251 T HN 0.611 nan 8.240 nan 0.000 0.537 252 L N 1.696 122.886 121.223 -0.055 0.000 2.079 252 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 252 L C 2.559 179.395 176.870 -0.056 0.000 1.081 252 L CA 2.070 56.871 54.840 -0.065 0.000 0.752 252 L CB -1.548 40.474 42.059 -0.062 0.000 0.896 252 L HN 0.970 nan 8.230 nan 0.000 0.433 253 T N -0.539 113.989 114.554 -0.043 0.000 2.684 253 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 253 T C 1.699 176.376 174.700 -0.038 0.000 1.036 253 T CA 1.626 63.703 62.100 -0.037 0.000 1.148 253 T CB -0.176 68.676 68.868 -0.027 0.000 0.863 253 T HN 0.357 nan 8.240 nan 0.000 0.436 254 E N 0.592 120.771 120.200 -0.034 0.000 2.152 254 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 254 E C 2.509 179.085 176.600 -0.040 0.000 0.983 254 E CA 0.784 57.165 56.400 -0.030 0.000 0.818 254 E CB -0.737 28.951 29.700 -0.021 0.000 0.758 254 E HN 0.564 nan 8.360 nan 0.000 0.467 255 G N 1.792 110.561 108.800 -0.052 0.000 2.404 255 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 255 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 255 G C 1.562 176.421 174.900 -0.068 0.000 1.174 255 G CA 0.504 45.566 45.100 -0.063 0.000 0.780 255 G HN 0.191 nan 8.290 nan 0.000 0.537 256 N N 0.611 119.268 118.700 -0.072 0.000 2.223 256 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 256 N C 2.145 177.604 175.510 -0.085 0.000 1.016 256 N CA 0.799 53.800 53.050 -0.082 0.000 0.863 256 N CB -0.163 38.277 38.487 -0.077 0.000 0.983 256 N HN 0.375 nan 8.380 nan 0.000 0.429 257 K N 0.279 120.639 120.400 -0.066 0.000 2.062 257 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 257 K C 1.935 178.494 176.600 -0.068 0.000 1.051 257 K CA 0.442 56.691 56.287 -0.064 0.000 0.941 257 K CB -0.187 32.291 32.500 -0.036 0.000 0.719 257 K HN 0.054 nan 8.250 nan 0.000 0.440 258 L N 1.939 123.131 121.223 -0.051 0.000 2.017 258 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 258 L C 2.350 179.190 176.870 -0.050 0.000 1.073 258 L CA 1.803 56.620 54.840 -0.039 0.000 0.745 258 L CB -0.382 41.662 42.059 -0.026 0.000 0.894 258 L HN 0.179 nan 8.230 nan 0.000 0.432 259 E N -0.328 119.836 120.200 -0.059 0.000 2.097 259 E HA -0.352 3.998 4.350 -0.000 0.000 0.196 259 E C 2.175 178.734 176.600 -0.069 0.000 1.000 259 E CA 1.708 58.075 56.400 -0.054 0.000 0.804 259 E CB -0.055 29.600 29.700 -0.074 0.000 0.740 259 E HN 0.397 nan 8.360 nan 0.000 0.454 260 K N 0.971 121.278 120.400 -0.155 0.000 2.097 260 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 260 K C 1.953 178.272 176.600 -0.470 0.000 1.049 260 K CA 1.542 57.638 56.287 -0.317 0.000 0.933 260 K CB 0.050 32.335 32.500 -0.360 0.000 0.717 260 K HN 0.013 nan 8.250 nan 0.000 0.442 261 K N -0.091 120.157 120.400 -0.253 0.000 2.148 261 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 261 K C 1.993 178.590 176.600 -0.005 0.000 1.050 261 K CA 1.193 57.410 56.287 -0.117 0.000 0.942 261 K CB -0.069 32.420 32.500 -0.017 0.000 0.724 261 K HN 0.129 nan 8.250 nan 0.000 0.446 262 L N -0.130 121.098 121.223 0.009 0.000 2.109 262 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 262 L C 2.309 179.244 176.870 0.108 0.000 1.086 262 L CA 0.762 55.634 54.840 0.053 0.000 0.760 262 L CB -0.347 41.736 42.059 0.041 0.000 0.910 262 L HN 0.113 nan 8.230 nan 0.000 0.437 263 F N 0.069 120.003 119.950 -0.027 0.000 2.126 263 F HA -0.295 4.231 4.527 -0.000 0.000 0.299 263 F C 2.375 178.353 175.800 0.296 0.000 1.096 263 F CA 1.569 59.611 58.000 0.070 0.000 1.255 263 F CB -0.401 38.587 39.000 -0.020 0.000 0.997 263 F HN -0.015 nan 8.300 nan 0.000 0.479 264 Y N 0.351 120.688 120.300 0.062 0.000 2.181 264 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 264 Y C 2.953 178.881 175.900 0.047 0.000 1.146 264 Y CA 1.047 59.125 58.100 -0.036 0.000 1.164 264 Y CB -1.579 36.885 38.460 0.007 0.000 0.982 264 Y HN 0.069 nan 8.280 nan 0.000 0.515 265 S N -0.521 115.293 115.700 0.189 0.000 2.400 265 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 265 S C 2.212 176.838 174.600 0.044 0.000 1.025 265 S CA 1.745 60.007 58.200 0.102 0.000 0.993 265 S CB -0.648 62.592 63.200 0.066 0.000 0.808 265 S HN 0.751 nan 8.310 nan 0.000 0.478 266 T N -0.533 114.022 114.554 0.002 0.000 2.881 266 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 266 T C 1.313 175.870 174.700 -0.238 0.000 1.068 266 T CA 0.936 62.957 62.100 -0.132 0.000 1.131 266 T CB -0.663 68.081 68.868 -0.206 0.000 0.871 266 T HN 0.326 nan 8.240 nan 0.000 0.479 267 F N 1.698 121.558 119.950 -0.151 0.000 2.699 267 F HA 0.436 4.963 4.527 -0.000 0.000 0.298 267 F C 2.503 178.252 175.800 -0.086 0.000 1.154 267 F CA 0.143 58.066 58.000 -0.128 0.000 1.457 267 F CB -0.360 38.545 39.000 -0.158 0.000 1.106 267 F HN 0.309 nan 8.300 nan 0.000 0.585 268 A N -0.644 122.194 122.820 0.030 0.000 2.251 268 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 268 A C 1.177 178.715 177.584 -0.077 0.000 1.187 268 A CA 0.654 52.687 52.037 -0.007 0.000 0.823 268 A CB -0.903 18.097 19.000 -0.000 0.000 0.846 268 A HN 0.235 nan 8.150 nan 0.000 0.486 269 T N -3.991 110.496 114.554 -0.111 0.000 2.952 269 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 269 T C 0.080 174.708 174.700 -0.120 0.000 1.024 269 T CA -0.365 61.642 62.100 -0.156 0.000 1.029 269 T CB 1.362 70.147 68.868 -0.139 0.000 1.094 269 T HN 0.099 nan 8.240 nan 0.000 0.515 270 D N 0.445 120.780 120.400 -0.108 0.000 2.194 270 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 270 D C 1.317 177.630 176.300 0.022 0.000 0.964 270 D CA 0.742 54.730 54.000 -0.019 0.000 0.846 270 D CB 0.023 40.855 40.800 0.054 0.000 0.962 270 D HN 0.596 nan 8.370 nan 0.000 0.490 271 D N 0.846 121.281 120.400 0.059 0.000 2.178 271 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 271 D C 2.067 178.460 176.300 0.155 0.000 0.980 271 D CA 0.422 54.539 54.000 0.196 0.000 0.842 271 D CB 0.070 41.027 40.800 0.261 0.000 0.948 271 D HN 0.134 nan 8.370 nan 0.000 0.472 272 R N 1.388 121.875 120.500 -0.023 0.000 2.073 272 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 272 R C 2.189 178.423 176.300 -0.111 0.000 1.134 272 R CA 0.917 56.931 56.100 -0.144 0.000 0.952 272 R CB -0.252 29.810 30.300 -0.398 0.000 0.850 272 R HN 0.095 nan 8.270 nan 0.000 0.433 273 R N 0.416 120.859 120.500 -0.094 0.000 2.080 273 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 273 R C 2.210 178.501 176.300 -0.015 0.000 1.137 273 R CA 2.161 58.233 56.100 -0.046 0.000 0.943 273 R CB -0.298 29.988 30.300 -0.022 0.000 0.846 273 R HN 0.182 nan 8.270 nan 0.000 0.431 274 E N -0.365 119.829 120.200 -0.010 0.000 2.058 274 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 274 E C 1.761 178.315 176.600 -0.077 0.000 0.997 274 E CA 2.020 58.387 56.400 -0.054 0.000 0.801 274 E CB -0.716 28.929 29.700 -0.092 0.000 0.746 274 E HN 0.461 nan 8.360 nan 0.000 0.450 275 G N -0.018 108.788 108.800 0.010 0.000 2.422 275 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 275 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 275 G C 1.673 176.625 174.900 0.088 0.000 1.146 275 G CA 1.021 46.163 45.100 0.071 0.000 0.769 275 G HN 0.272 nan 8.290 nan 0.000 0.547 276 M N 0.508 120.148 119.600 0.067 0.000 2.156 276 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 276 M C 2.905 179.278 176.300 0.122 0.000 1.067 276 M CA 0.927 56.286 55.300 0.097 0.000 1.131 276 M CB -0.087 32.548 32.600 0.059 0.000 1.368 276 M HN 0.177 nan 8.290 nan 0.000 0.416 277 S N 0.687 116.425 115.700 0.063 0.000 2.359 277 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 277 S C 2.053 176.677 174.600 0.039 0.000 1.035 277 S CA 1.433 59.661 58.200 0.046 0.000 1.018 277 S CB -0.360 62.847 63.200 0.011 0.000 0.876 277 S HN 0.559 nan 8.310 nan 0.000 0.448 278 A N 0.517 123.348 122.820 0.018 0.000 1.948 278 A HA -0.144 4.175 4.320 -0.000 0.000 0.220 278 A C 1.898 179.503 177.584 0.035 0.000 1.177 278 A CA 1.628 53.661 52.037 -0.005 0.000 0.636 278 A CB -0.796 18.172 19.000 -0.054 0.000 0.815 278 A HN 0.546 nan 8.150 nan 0.000 0.449 279 F N 0.492 120.435 119.950 -0.011 0.000 2.128 279 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 279 F C 2.257 178.062 175.800 0.007 0.000 1.100 279 F CA 1.857 59.861 58.000 0.007 0.000 1.260 279 F CB -0.341 38.674 39.000 0.026 0.000 1.009 279 F HN 0.023 nan 8.300 nan 0.000 0.476 280 V N 0.565 120.530 119.914 0.084 0.000 2.255 280 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 280 V C 1.912 177.956 176.094 -0.082 0.000 1.051 280 V CA 2.355 64.662 62.300 0.012 0.000 1.018 280 V CB -0.802 31.072 31.823 0.085 0.000 0.641 280 V HN 0.329 nan 8.190 nan 0.000 0.445 281 E N -0.354 119.813 120.200 -0.055 0.000 2.512 281 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 281 E C 0.261 176.802 176.600 -0.098 0.000 1.083 281 E CA -0.159 56.203 56.400 -0.063 0.000 0.873 281 E CB -0.113 29.563 29.700 -0.039 0.000 0.897 281 E HN 0.537 nan 8.360 nan 0.000 0.514 282 K N 0.908 121.209 120.400 -0.165 0.000 3.156 282 K HA -0.265 4.055 4.320 -0.000 0.000 0.266 282 K C -0.036 176.499 176.600 -0.109 0.000 0.966 282 K CA 0.736 56.913 56.287 -0.182 0.000 0.719 282 K CB -1.554 30.842 32.500 -0.174 0.000 1.333 282 K HN 0.324 nan 8.250 nan 0.000 0.468 283 R N -0.926 119.523 120.500 -0.084 0.000 2.922 283 R HA 0.498 4.838 4.340 -0.000 0.000 0.256 283 R C -0.913 175.354 176.300 -0.055 0.000 1.138 283 R CA -1.295 54.768 56.100 -0.062 0.000 0.995 283 R CB 1.115 31.380 30.300 -0.058 0.000 1.226 283 R HN -0.038 nan 8.270 nan 0.000 0.481 284 K N 0.355 120.722 120.400 -0.056 0.000 2.249 284 K HA 0.392 4.712 4.320 -0.000 0.000 0.280 284 K C -0.517 176.003 176.600 -0.135 0.000 1.033 284 K CA -0.264 55.984 56.287 -0.066 0.000 0.946 284 K CB 1.474 33.946 32.500 -0.048 0.000 1.005 284 K HN 0.642 nan 8.250 nan 0.000 0.469 285 A N 3.268 125.955 122.820 -0.222 0.000 2.371 285 A HA 0.127 4.447 4.320 -0.000 0.000 0.257 285 A C -0.267 177.001 177.584 -0.526 0.000 1.089 285 A CA -0.328 51.419 52.037 -0.484 0.000 0.794 285 A CB 0.214 18.682 19.000 -0.886 0.000 1.029 285 A HN 0.919 nan 8.150 nan 0.000 0.488 286 N N 2.169 120.574 118.700 -0.492 0.000 2.776 286 N HA 0.357 5.097 4.740 -0.000 0.000 0.245 286 N C -1.438 173.928 175.510 -0.240 0.000 1.121 286 N CA -0.251 52.635 53.050 -0.274 0.000 0.852 286 N CB 0.212 38.619 38.487 -0.134 0.000 1.142 286 N HN 0.436 nan 8.380 nan 0.000 0.514 287 F N 1.544 121.501 119.950 0.011 0.000 2.410 287 F HA 0.261 4.788 4.527 -0.000 0.000 0.334 287 F C 1.626 177.437 175.800 0.019 0.000 1.134 287 F CA -0.047 57.961 58.000 0.013 0.000 1.227 287 F CB 0.953 39.959 39.000 0.009 0.000 1.194 287 F HN 0.257 nan 8.300 nan 0.000 0.571 288 K N 0.135 120.678 120.400 0.239 0.000 2.520 288 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 288 K C -0.979 175.707 176.600 0.144 0.000 1.122 288 K CA -0.118 56.258 56.287 0.148 0.000 1.045 288 K CB 0.519 33.090 32.500 0.118 0.000 0.932 288 K HN 0.564 nan 8.250 nan 0.000 0.571 289 D N 1.672 122.162 120.400 0.150 0.000 2.746 289 D HA -0.222 4.418 4.640 -0.000 0.000 0.236 289 D C -0.396 176.004 176.300 0.167 0.000 1.129 289 D CA 1.320 55.383 54.000 0.104 0.000 0.691 289 D CB -1.299 39.544 40.800 0.070 0.000 1.077 289 D HN 0.550 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.093 119.070 0.038 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.063 56.048 0.026 0.000 1.023 290 H CB 0.000 29.778 29.762 0.027 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496