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 1wlg_1_B DATA FIRST_RESID 71 DATA SEQUENCE GLDVAISQNG FFRLVDSNGS VFYSRNGQFK LDENRNLVNM QGMQLTGYPA DATA SEQUENCE TGTPPTIQQG ANPAPITIPN TLMAAKSTTT ASMQINLNST DPVPSKTPFS DATA SEQUENCE VSDADSYNKK GTVTVYDSQG NAHDMNVYFV KTKDNEWAVY THDSSDPAAT DATA SEQUENCE APTTASTTLK FNENGILESG GTVNITTGTI NGATAATFSL SFLNSMQQNT DATA SEQUENCE GANNIVATNQ NGYKPGDLVS YQINNDGTVV GNYSNEQEQV LGQIVLANFA DATA SEQUENCE NNEGLASQGD NVWAATQASG VALLGTAGSG NFGKLTNGAL EAS 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 71 G C 0.000 174.929 174.900 0.048 0.000 0.946 71 G CA 0.000 45.128 45.100 0.047 0.000 0.502 72 L N 2.281 123.562 121.223 0.095 0.000 2.349 72 L HA 0.456 4.803 4.340 0.012 0.000 0.275 72 L C -0.332 176.581 176.870 0.073 0.000 1.115 72 L CA -0.466 54.435 54.840 0.102 0.000 0.820 72 L CB 1.502 43.669 42.059 0.180 0.000 1.135 72 L HN 0.463 nan 8.230 nan 0.000 0.445 73 D N 3.097 123.526 120.400 0.049 0.000 2.505 73 D HA 0.376 5.023 4.640 0.012 0.000 0.250 73 D C -1.526 174.815 176.300 0.069 0.000 1.164 73 D CA -0.186 53.832 54.000 0.030 0.000 0.870 73 D CB 2.331 43.136 40.800 0.008 0.000 1.160 73 D HN 0.127 nan 8.370 nan 0.000 0.549 74 V N 2.381 122.360 119.914 0.107 0.000 2.638 74 V HA 0.755 4.882 4.120 0.012 0.000 0.306 74 V C -0.546 175.717 176.094 0.282 0.000 1.052 74 V CA -0.467 61.941 62.300 0.181 0.000 0.885 74 V CB 1.702 33.640 31.823 0.191 0.000 0.999 74 V HN 0.710 nan 8.190 nan 0.000 0.424 75 A N 6.084 129.044 122.820 0.234 0.000 2.374 75 A HA 0.874 5.201 4.320 0.012 0.000 0.317 75 A C -0.832 176.837 177.584 0.143 0.000 1.094 75 A CA -0.661 51.494 52.037 0.196 0.000 0.765 75 A CB 1.187 20.248 19.000 0.102 0.000 1.268 75 A HN 0.746 nan 8.150 nan 0.000 0.438 76 I N 2.520 123.114 120.570 0.039 0.000 2.304 76 I HA 0.126 4.304 4.170 0.012 0.000 0.291 76 I C 1.609 177.702 176.117 -0.039 0.000 1.018 76 I CA -0.080 61.179 61.300 -0.068 0.000 1.260 76 I CB 1.692 39.536 38.000 -0.261 0.000 1.390 76 I HN 0.879 nan 8.210 nan 0.000 0.475 77 S N 4.716 120.410 115.700 -0.012 0.000 2.402 77 S HA -0.080 4.397 4.470 0.012 0.000 0.229 77 S C 0.860 175.447 174.600 -0.022 0.000 1.021 77 S CA 0.758 58.954 58.200 -0.006 0.000 0.974 77 S CB 0.111 63.317 63.200 0.010 0.000 0.800 77 S HN 0.773 nan 8.310 nan 0.000 0.484 78 Q N 0.775 120.558 119.800 -0.028 0.000 3.042 78 Q HA 0.338 4.686 4.340 0.012 0.000 0.293 78 Q C -0.614 175.352 176.000 -0.057 0.000 1.017 78 Q CA -0.830 54.953 55.803 -0.034 0.000 0.647 78 Q CB 0.305 29.035 28.738 -0.015 0.000 3.832 78 Q HN 0.577 nan 8.270 nan 0.000 0.295 79 N N -0.320 118.357 118.700 -0.039 0.000 2.445 79 N HA 0.472 5.219 4.740 0.012 0.000 0.264 79 N C 0.051 175.588 175.510 0.044 0.000 1.227 79 N CA 0.370 53.388 53.050 -0.054 0.000 0.963 79 N CB 1.215 39.661 38.487 -0.068 0.000 1.188 79 N HN 0.660 nan 8.380 nan 0.000 0.491 80 G N -0.854 107.933 108.800 -0.022 0.000 2.459 80 G HA2 0.126 4.093 3.960 0.012 0.000 0.685 80 G HA3 0.126 4.093 3.960 0.012 0.000 0.685 80 G C -1.806 172.931 174.900 -0.272 0.000 1.303 80 G CA -0.994 44.191 45.100 0.143 0.000 0.907 80 G HN 0.492 nan 8.290 nan 0.000 0.632 81 F N -0.576 119.393 119.950 0.031 0.000 2.576 81 F HA 0.746 5.280 4.527 0.012 0.000 0.313 81 F C 0.386 176.172 175.800 -0.023 0.000 1.078 81 F CA -0.812 57.218 58.000 0.050 0.000 0.921 81 F CB 1.667 40.870 39.000 0.340 0.000 1.232 81 F HN 0.440 nan 8.300 nan 0.000 0.459 82 F N 1.357 121.533 119.950 0.376 0.000 2.496 82 F HA 0.306 4.839 4.527 0.010 0.000 0.344 82 F C 0.640 176.618 175.800 0.296 0.000 1.155 82 F CA -0.337 57.823 58.000 0.267 0.000 1.302 82 F CB 0.429 39.603 39.000 0.291 0.000 1.159 82 F HN 0.279 nan 8.300 nan 0.000 0.595 83 R N 3.420 124.121 120.500 0.334 0.000 2.310 83 R HA 0.645 4.992 4.340 0.012 0.000 0.324 83 R C -1.738 174.571 176.300 0.014 0.000 0.955 83 R CA -0.416 55.736 56.100 0.088 0.000 0.830 83 R CB 0.475 30.814 30.300 0.066 0.000 1.154 83 R HN 0.744 nan 8.270 nan 0.000 0.458 84 L N 4.194 125.397 121.223 -0.033 0.000 2.301 84 L HA 0.705 5.052 4.340 0.012 0.000 0.264 84 L C -0.449 176.431 176.870 0.017 0.000 1.016 84 L CA -1.350 53.512 54.840 0.037 0.000 0.821 84 L CB 2.012 44.163 42.059 0.153 0.000 1.346 84 L HN 0.388 nan 8.230 nan 0.000 0.429 85 V N -2.534 117.411 119.914 0.052 0.000 2.876 85 V HA 0.640 4.767 4.120 0.012 0.000 0.312 85 V C -1.070 175.102 176.094 0.130 0.000 1.085 85 V CA -0.800 61.542 62.300 0.070 0.000 0.945 85 V CB 1.811 33.633 31.823 -0.002 0.000 1.017 85 V HN 0.823 nan 8.190 nan 0.000 0.428 86 D N 2.023 122.539 120.400 0.193 0.000 2.506 86 D HA 0.298 4.945 4.640 0.012 0.000 0.272 86 D C 1.424 177.770 176.300 0.078 0.000 1.214 86 D CA 0.101 54.190 54.000 0.149 0.000 1.067 86 D CB 0.906 41.837 40.800 0.218 0.000 1.117 86 D HN 0.775 nan 8.370 nan 0.000 0.578 87 S N -1.106 114.628 115.700 0.056 0.000 2.469 87 S HA -0.170 4.307 4.470 0.012 0.000 0.238 87 S C 0.927 175.544 174.600 0.029 0.000 0.998 87 S CA 0.854 59.074 58.200 0.032 0.000 0.957 87 S CB -0.956 62.257 63.200 0.022 0.000 0.764 87 S HN 0.560 nan 8.310 nan 0.000 0.514 88 N N 0.723 119.448 118.700 0.041 0.000 2.336 88 N HA 0.324 5.071 4.740 0.012 0.000 0.189 88 N C 1.054 176.573 175.510 0.015 0.000 1.113 88 N CA 0.243 53.311 53.050 0.029 0.000 0.858 88 N CB 0.231 38.741 38.487 0.038 0.000 0.970 88 N HN 0.595 nan 8.380 nan 0.000 0.471 89 G N 0.405 109.214 108.800 0.014 0.000 2.176 89 G HA2 -0.278 3.690 3.960 0.012 0.000 0.253 89 G HA3 -0.278 3.690 3.960 0.012 0.000 0.253 89 G C -0.002 174.867 174.900 -0.051 0.000 0.979 89 G CA -0.109 44.983 45.100 -0.012 0.000 0.641 89 G HN 0.298 nan 8.290 nan 0.000 0.530 90 S N -0.294 115.370 115.700 -0.060 0.000 2.564 90 S HA 0.509 4.986 4.470 0.012 0.000 0.278 90 S C 0.570 174.915 174.600 -0.424 0.000 1.333 90 S CA -0.187 57.879 58.200 -0.222 0.000 1.048 90 S CB 2.138 65.210 63.200 -0.213 0.000 0.900 90 S HN 0.697 nan 8.310 nan 0.000 0.505 91 V N 4.111 123.685 119.914 -0.566 0.000 2.427 91 V HA 0.577 4.704 4.120 0.012 0.000 0.286 91 V C -0.609 174.951 176.094 -0.890 0.000 1.034 91 V CA -0.348 61.637 62.300 -0.524 0.000 0.893 91 V CB 0.410 32.061 31.823 -0.286 0.000 0.982 91 V HN 0.720 nan 8.190 nan 0.000 0.452 92 F N 2.765 122.507 119.950 -0.348 0.000 2.664 92 F HA 0.755 5.289 4.527 0.011 0.000 0.329 92 F C -0.802 174.628 175.800 -0.617 0.000 1.090 92 F CA -1.044 56.774 58.000 -0.304 0.000 0.978 92 F CB 1.841 40.797 39.000 -0.073 0.000 1.378 92 F HN 0.295 nan 8.300 nan 0.000 0.495 93 Y N -0.201 120.345 120.300 0.409 0.000 2.492 93 Y HA 0.617 5.174 4.550 0.011 0.000 0.346 93 Y C -0.261 175.946 175.900 0.512 0.000 0.997 93 Y CA -0.887 57.432 58.100 0.366 0.000 1.025 93 Y CB 2.353 40.889 38.460 0.127 0.000 1.263 93 Y HN 0.488 nan 8.280 nan 0.000 0.454 94 S N 1.238 117.396 115.700 0.765 0.000 2.535 94 S HA 0.426 4.903 4.470 0.012 0.000 0.272 94 S C -0.123 174.874 174.600 0.661 0.000 1.149 94 S CA -0.843 57.802 58.200 0.741 0.000 0.888 94 S CB 1.149 64.636 63.200 0.478 0.000 1.110 94 S HN 0.811 nan 8.310 nan 0.000 0.463 95 R N 1.517 122.292 120.500 0.459 0.000 2.297 95 R HA 0.163 4.510 4.340 0.012 0.000 0.197 95 R C -0.206 176.268 176.300 0.290 0.000 0.943 95 R CA -0.024 56.186 56.100 0.183 0.000 1.038 95 R CB -0.166 30.113 30.300 -0.034 0.000 0.957 95 R HN 0.392 nan 8.270 nan 0.000 0.484 96 N N 0.784 119.657 118.700 0.289 0.000 2.452 96 N HA 0.013 4.760 4.740 0.012 0.000 0.266 96 N C 0.336 175.889 175.510 0.071 0.000 1.209 96 N CA 0.346 53.475 53.050 0.133 0.000 0.929 96 N CB 1.365 39.871 38.487 0.032 0.000 1.063 96 N HN 0.199 nan 8.380 nan 0.000 0.472 97 G N 1.707 110.507 108.800 -0.001 0.000 3.959 97 G HA2 0.081 4.048 3.960 0.012 0.000 0.298 97 G HA3 0.081 4.048 3.960 0.012 0.000 0.298 97 G C -0.274 174.277 174.900 -0.582 0.000 1.211 97 G CA -0.244 44.733 45.100 -0.205 0.000 1.001 97 G HN 0.384 nan 8.290 nan 0.000 0.561 98 Q N 0.539 119.869 119.800 -0.784 0.000 2.368 98 Q HA 0.617 4.964 4.340 0.012 0.000 0.256 98 Q C -1.060 174.471 176.000 -0.782 0.000 0.980 98 Q CA -0.165 55.304 55.803 -0.556 0.000 0.887 98 Q CB 1.345 29.916 28.738 -0.278 0.000 1.221 98 Q HN 0.288 nan 8.270 nan 0.000 0.458 99 F N 0.925 120.843 119.950 -0.054 0.000 2.577 99 F HA 0.575 5.109 4.527 0.011 0.000 0.318 99 F C -0.023 175.762 175.800 -0.025 0.000 1.065 99 F CA -1.133 56.833 58.000 -0.057 0.000 0.929 99 F CB 1.706 40.648 39.000 -0.097 0.000 1.237 99 F HN 0.215 nan 8.300 nan 0.000 0.468 100 K N 1.733 122.237 120.400 0.173 0.000 2.375 100 K HA 0.653 4.980 4.320 0.012 0.000 0.249 100 K C -1.566 175.080 176.600 0.077 0.000 0.942 100 K CA -0.810 55.538 56.287 0.103 0.000 0.806 100 K CB 2.551 35.085 32.500 0.058 0.000 1.227 100 K HN 0.662 nan 8.250 nan 0.000 0.430 101 L N 4.093 125.348 121.223 0.053 0.000 2.369 101 L HA 0.089 4.436 4.340 0.012 0.000 0.279 101 L C -0.119 176.748 176.870 -0.006 0.000 1.108 101 L CA -0.164 54.670 54.840 -0.010 0.000 0.852 101 L CB 0.411 42.446 42.059 -0.040 0.000 1.169 101 L HN 0.885 nan 8.230 nan 0.000 0.452 102 D N 1.901 122.291 120.400 -0.017 0.000 2.511 102 D HA -0.022 4.626 4.640 0.012 0.000 0.276 102 D C 0.717 177.005 176.300 -0.020 0.000 1.220 102 D CA -0.498 53.496 54.000 -0.011 0.000 1.077 102 D CB 0.551 41.347 40.800 -0.006 0.000 1.126 102 D HN 0.513 nan 8.370 nan 0.000 0.583 103 E N -0.955 119.237 120.200 -0.014 0.000 2.150 103 E HA -0.241 4.117 4.350 0.012 0.000 0.193 103 E C 1.042 177.629 176.600 -0.021 0.000 0.985 103 E CA 0.721 57.112 56.400 -0.015 0.000 0.814 103 E CB -0.079 29.616 29.700 -0.009 0.000 0.752 103 E HN 0.411 nan 8.360 nan 0.000 0.466 104 N N 0.406 119.092 118.700 -0.023 0.000 2.515 104 N HA -0.052 4.695 4.740 0.012 0.000 0.191 104 N C -0.361 175.123 175.510 -0.043 0.000 1.182 104 N CA 0.267 53.300 53.050 -0.028 0.000 0.879 104 N CB 0.125 38.598 38.487 -0.023 0.000 0.984 104 N HN 0.091 nan 8.380 nan 0.000 0.453 105 R N -1.169 119.298 120.500 -0.055 0.000 3.872 105 R HA -0.179 4.168 4.340 0.012 0.000 0.341 105 R C -0.971 175.267 176.300 -0.104 0.000 1.172 105 R CA 0.523 56.572 56.100 -0.086 0.000 0.901 105 R CB -2.903 27.349 30.300 -0.081 0.000 1.422 105 R HN 0.497 nan 8.270 nan 0.000 0.523 106 N N 0.256 118.906 118.700 -0.084 0.000 2.476 106 N HA 0.512 5.259 4.740 0.012 0.000 0.275 106 N C -0.082 175.368 175.510 -0.101 0.000 1.190 106 N CA -0.649 52.343 53.050 -0.096 0.000 0.977 106 N CB 0.936 39.381 38.487 -0.070 0.000 1.200 106 N HN -0.017 nan 8.380 nan 0.000 0.515 107 L N 1.760 122.896 121.223 -0.146 0.000 2.257 107 L HA 0.468 4.815 4.340 0.012 0.000 0.290 107 L C -0.591 176.234 176.870 -0.076 0.000 1.044 107 L CA -0.849 53.903 54.840 -0.147 0.000 0.810 107 L CB 0.661 42.516 42.059 -0.339 0.000 1.193 107 L HN 0.324 nan 8.230 nan 0.000 0.425 108 V N 0.208 120.184 119.914 0.103 0.000 2.680 108 V HA 0.595 4.722 4.120 0.012 0.000 0.309 108 V C -0.283 175.975 176.094 0.274 0.000 1.052 108 V CA -0.980 61.416 62.300 0.161 0.000 0.908 108 V CB 1.669 33.532 31.823 0.067 0.000 1.001 108 V HN 0.791 nan 8.190 nan 0.000 0.431 109 N N 3.690 122.533 118.700 0.238 0.000 2.364 109 N HA 0.285 5.032 4.740 0.012 0.000 0.264 109 N C 0.809 176.321 175.510 0.003 0.000 1.263 109 N CA -0.611 52.470 53.050 0.051 0.000 0.959 109 N CB 0.220 38.707 38.487 0.000 0.000 1.204 109 N HN 0.741 nan 8.380 nan 0.000 0.550 110 M N -1.098 118.475 119.600 -0.045 0.000 2.267 110 M HA -0.172 4.315 4.480 0.012 0.000 0.263 110 M C 0.811 177.090 176.300 -0.035 0.000 1.063 110 M CA 1.734 57.010 55.300 -0.040 0.000 1.090 110 M CB -0.382 32.186 32.600 -0.054 0.000 1.392 110 M HN 0.584 nan 8.290 nan 0.000 0.422 111 Q N -0.788 118.988 119.800 -0.041 0.000 2.320 111 Q HA 0.180 4.527 4.340 0.012 0.000 0.201 111 Q C 1.190 177.172 176.000 -0.030 0.000 0.910 111 Q CA 0.586 56.359 55.803 -0.050 0.000 0.946 111 Q CB 0.386 29.071 28.738 -0.089 0.000 1.062 111 Q HN 0.646 nan 8.270 nan 0.000 0.503 112 G N 0.108 108.905 108.800 -0.005 0.000 2.205 112 G HA2 -0.327 3.640 3.960 0.012 0.000 0.261 112 G HA3 -0.327 3.640 3.960 0.012 0.000 0.261 112 G C 0.215 175.129 174.900 0.024 0.000 0.980 112 G CA 0.041 45.147 45.100 0.009 0.000 0.632 112 G HN 0.280 nan 8.290 nan 0.000 0.533 113 M N 0.745 120.364 119.600 0.032 0.000 2.248 113 M HA 0.331 4.819 4.480 0.012 0.000 0.337 113 M C 0.718 177.062 176.300 0.073 0.000 1.121 113 M CA 0.561 55.897 55.300 0.060 0.000 1.155 113 M CB 0.514 33.158 32.600 0.074 0.000 1.514 113 M HN 0.268 nan 8.290 nan 0.000 0.452 114 Q N 1.912 121.737 119.800 0.042 0.000 2.257 114 Q HA 0.431 4.778 4.340 0.012 0.000 0.255 114 Q C -1.001 174.965 176.000 -0.057 0.000 0.920 114 Q CA -0.848 54.947 55.803 -0.014 0.000 0.927 114 Q CB 1.682 30.401 28.738 -0.032 0.000 1.229 114 Q HN 0.458 nan 8.270 nan 0.000 0.433 115 L N 2.775 123.883 121.223 -0.192 0.000 2.453 115 L HA 0.179 4.526 4.340 0.012 0.000 0.272 115 L C -0.108 176.633 176.870 -0.215 0.000 1.182 115 L CA 0.829 55.480 54.840 -0.315 0.000 0.858 115 L CB 0.693 42.269 42.059 -0.805 0.000 1.120 115 L HN 0.790 nan 8.230 nan 0.000 0.474 116 T N 1.718 116.180 114.554 -0.154 0.000 2.942 116 T HA 1.003 5.360 4.350 0.012 0.000 0.289 116 T C -0.125 174.472 174.700 -0.173 0.000 1.044 116 T CA -0.189 61.828 62.100 -0.139 0.000 1.023 116 T CB 1.824 70.629 68.868 -0.105 0.000 1.123 116 T HN 1.044 nan 8.240 nan 0.000 0.512 117 G N -0.234 108.442 108.800 -0.207 0.000 2.342 117 G HA2 0.450 4.417 3.960 0.012 0.000 0.297 117 G HA3 0.450 4.417 3.960 0.012 0.000 0.297 117 G C -2.078 172.660 174.900 -0.270 0.000 1.313 117 G CA -1.022 43.883 45.100 -0.325 0.000 0.830 117 G HN 0.680 nan 8.290 nan 0.000 0.506 118 Y N 1.400 121.691 120.300 -0.015 0.000 2.309 118 Y HA 0.461 5.017 4.550 0.009 0.000 0.327 118 Y C -1.413 174.478 175.900 -0.014 0.000 1.172 118 Y CA -2.051 56.042 58.100 -0.011 0.000 1.280 118 Y CB 0.735 39.193 38.460 -0.005 0.000 1.234 118 Y HN 0.274 nan 8.280 nan 0.000 0.512 119 P HA 0.372 nan 4.420 nan 0.000 0.278 119 P C -1.252 176.088 177.300 0.067 0.000 1.258 119 P CA -0.548 62.597 63.100 0.074 0.000 0.811 119 P CB 1.295 33.026 31.700 0.052 0.000 1.063 120 A N 1.210 124.054 122.820 0.041 0.000 2.304 120 A HA 0.703 5.030 4.320 0.012 0.000 0.323 120 A C 0.191 177.788 177.584 0.021 0.000 1.195 120 A CA -0.243 51.814 52.037 0.032 0.000 0.826 120 A CB 0.238 19.257 19.000 0.031 0.000 1.184 120 A HN 0.649 nan 8.150 nan 0.000 0.496 121 T N -0.840 113.723 114.554 0.016 0.000 2.883 121 T HA 0.895 5.252 4.350 0.012 0.000 0.296 121 T C 0.268 174.972 174.700 0.006 0.000 1.117 121 T CA -0.043 62.063 62.100 0.009 0.000 1.006 121 T CB 1.292 70.164 68.868 0.007 0.000 1.191 121 T HN 2.617 nan 8.240 nan 0.000 0.508 122 G N 0.252 109.054 108.800 0.004 0.000 2.660 122 G HA2 0.256 4.223 3.960 0.012 0.000 0.247 122 G HA3 0.256 4.223 3.960 0.012 0.000 0.247 122 G C -0.622 174.279 174.900 0.003 0.000 1.328 122 G CA -0.378 44.723 45.100 0.002 0.000 0.884 122 G HN 1.408 nan 8.290 nan 0.000 0.531 123 T N 2.553 117.109 114.554 0.003 0.000 3.170 123 T HA 0.593 4.950 4.350 0.012 0.000 0.315 123 T C -2.190 172.517 174.700 0.011 0.000 0.967 123 T CA -0.319 61.785 62.100 0.007 0.000 1.024 123 T CB 1.700 70.569 68.868 0.001 0.000 1.018 123 T HN 0.821 nan 8.240 nan 0.000 0.449 124 P HA 0.371 nan 4.420 nan 0.000 0.269 124 P C -2.838 174.471 177.300 0.015 0.000 1.209 124 P CA -1.431 61.683 63.100 0.023 0.000 0.776 124 P CB -0.318 31.399 31.700 0.029 0.000 0.876 125 P HA 0.076 nan 4.420 nan 0.000 0.265 125 P C -0.214 177.097 177.300 0.017 0.000 1.187 125 P CA 0.349 63.458 63.100 0.014 0.000 0.766 125 P CB 0.263 31.973 31.700 0.017 0.000 0.820 126 T N -0.120 114.443 114.554 0.015 0.000 2.896 126 T HA 0.512 4.870 4.350 0.012 0.000 0.297 126 T C -0.093 174.617 174.700 0.018 0.000 1.108 126 T CA -0.959 61.150 62.100 0.016 0.000 1.004 126 T CB 0.797 69.670 68.868 0.008 0.000 1.159 126 T HN 0.021 nan 8.240 nan 0.000 0.499 127 I N 2.413 122.996 120.570 0.022 0.000 2.556 127 I HA 0.166 4.343 4.170 0.012 0.000 0.284 127 I C 0.576 176.689 176.117 -0.007 0.000 1.114 127 I CA 0.120 61.438 61.300 0.031 0.000 1.418 127 I CB 0.542 38.573 38.000 0.051 0.000 1.394 127 I HN 0.715 nan 8.210 nan 0.000 0.552 128 Q N 6.536 126.328 119.800 -0.013 0.000 2.465 128 Q HA 0.174 4.521 4.340 0.012 0.000 0.237 128 Q C 0.595 176.461 176.000 -0.222 0.000 1.051 128 Q CA -0.279 55.480 55.803 -0.074 0.000 0.874 128 Q CB 1.143 29.858 28.738 -0.039 0.000 1.207 128 Q HN 0.529 nan 8.270 nan 0.000 0.508 129 Q N 0.868 120.456 119.800 -0.353 0.000 2.488 129 Q HA -0.020 4.327 4.340 0.012 0.000 0.211 129 Q C 1.030 176.609 176.000 -0.702 0.000 0.967 129 Q CA 0.915 56.242 55.803 -0.793 0.000 0.926 129 Q CB 0.501 28.971 28.738 -0.447 0.000 0.992 129 Q HN 0.625 nan 8.270 nan 0.000 0.506 130 G N 0.155 108.749 108.800 -0.344 0.000 3.088 130 G HA2 0.322 4.289 3.960 0.012 0.000 0.217 130 G HA3 0.322 4.289 3.960 0.012 0.000 0.217 130 G C 0.442 175.276 174.900 -0.110 0.000 1.159 130 G CA 0.309 45.294 45.100 -0.193 0.000 0.760 130 G HN 0.290 nan 8.290 nan 0.000 0.550 131 A N 0.317 123.078 122.820 -0.098 0.000 2.332 131 A HA 0.461 4.788 4.320 0.012 0.000 0.258 131 A C 0.256 177.915 177.584 0.126 0.000 1.087 131 A CA -0.584 51.466 52.037 0.022 0.000 0.802 131 A CB 0.211 19.241 19.000 0.050 0.000 1.042 131 A HN 0.418 nan 8.150 nan 0.000 0.489 132 N N 1.331 120.098 118.700 0.112 0.000 2.458 132 N HA 0.239 4.986 4.740 0.012 0.000 0.258 132 N C -2.491 173.112 175.510 0.155 0.000 1.219 132 N CA -0.815 52.311 53.050 0.127 0.000 0.902 132 N CB 0.210 38.737 38.487 0.066 0.000 1.076 132 N HN 0.414 nan 8.380 nan 0.000 0.455 133 P HA 0.065 nan 4.420 nan 0.000 0.266 133 P C -1.125 176.171 177.300 -0.007 0.000 1.195 133 P CA 0.101 63.197 63.100 -0.005 0.000 0.768 133 P CB 0.737 32.380 31.700 -0.096 0.000 0.838 134 A N 3.783 126.585 122.820 -0.030 0.000 2.594 134 A HA 0.698 5.025 4.320 0.012 0.000 0.291 134 A C -2.910 174.641 177.584 -0.056 0.000 1.105 134 A CA -1.919 50.100 52.037 -0.029 0.000 0.694 134 A CB 0.563 19.559 19.000 -0.006 0.000 1.291 134 A HN 0.266 nan 8.150 nan 0.000 0.410 135 P HA 0.077 nan 4.420 nan 0.000 0.261 135 P C -0.175 177.075 177.300 -0.084 0.000 1.183 135 P CA 0.212 63.267 63.100 -0.075 0.000 0.761 135 P CB 0.018 31.683 31.700 -0.057 0.000 0.785 136 I N 3.170 123.668 120.570 -0.120 0.000 2.775 136 I HA 0.004 4.181 4.170 0.012 0.000 0.290 136 I C 1.090 177.138 176.117 -0.114 0.000 1.203 136 I CA 1.048 62.274 61.300 -0.123 0.000 1.433 136 I CB -0.325 37.570 38.000 -0.176 0.000 1.354 136 I HN 0.382 nan 8.210 nan 0.000 0.579 137 T N 4.556 119.054 114.554 -0.093 0.000 2.863 137 T HA 0.721 5.078 4.350 0.012 0.000 0.285 137 T C -0.251 174.380 174.700 -0.115 0.000 1.009 137 T CA -0.695 61.347 62.100 -0.097 0.000 0.989 137 T CB 1.916 70.746 68.868 -0.064 0.000 1.004 137 T HN 0.334 nan 8.240 nan 0.000 0.455 138 I N 3.298 123.770 120.570 -0.164 0.000 2.621 138 I HA 0.296 4.473 4.170 0.012 0.000 0.276 138 I C -2.487 173.535 176.117 -0.158 0.000 1.118 138 I CA -2.421 58.751 61.300 -0.213 0.000 1.159 138 I CB 1.119 38.848 38.000 -0.451 0.000 1.357 138 I HN 0.370 nan 8.210 nan 0.000 0.513 139 P HA 0.039 nan 4.420 nan 0.000 0.269 139 P C 0.087 177.381 177.300 -0.009 0.000 1.209 139 P CA -0.026 63.056 63.100 -0.030 0.000 0.776 139 P CB 0.450 32.154 31.700 0.006 0.000 0.876 140 N N -1.047 117.652 118.700 -0.001 0.000 2.268 140 N HA -0.005 4.742 4.740 0.012 0.000 0.204 140 N C -0.443 175.110 175.510 0.072 0.000 1.124 140 N CA 0.033 53.101 53.050 0.030 0.000 0.838 140 N CB -0.983 37.511 38.487 0.011 0.000 0.994 140 N HN 0.121 nan 8.380 nan 0.000 0.489 141 T N 2.287 116.882 114.554 0.068 0.000 2.908 141 T HA 0.135 4.493 4.350 0.012 0.000 0.301 141 T C 0.720 175.482 174.700 0.104 0.000 1.019 141 T CA -0.391 61.748 62.100 0.064 0.000 1.152 141 T CB 0.130 69.020 68.868 0.037 0.000 0.966 141 T HN 0.355 nan 8.240 nan 0.000 0.540 142 L N 1.808 123.076 121.223 0.075 0.000 2.483 142 L HA 0.366 4.713 4.340 0.012 0.000 0.275 142 L C 0.426 177.266 176.870 -0.050 0.000 1.220 142 L CA -0.329 54.555 54.840 0.072 0.000 0.833 142 L CB -0.031 42.060 42.059 0.052 0.000 1.102 142 L HN 0.655 nan 8.230 nan 0.000 0.490 143 M N 2.913 122.381 119.600 -0.220 0.000 2.162 143 M HA 0.498 4.985 4.480 0.012 0.000 0.356 143 M C 0.257 176.471 176.300 -0.142 0.000 1.303 143 M CA -0.207 54.853 55.300 -0.400 0.000 1.116 143 M CB 0.724 32.785 32.600 -0.898 0.000 1.632 143 M HN 0.991 nan 8.290 nan 0.000 0.469 144 A N 4.588 127.363 122.820 -0.075 0.000 2.462 144 A HA 0.540 4.867 4.320 0.012 0.000 0.243 144 A C 0.427 178.033 177.584 0.037 0.000 1.076 144 A CA -0.003 52.025 52.037 -0.016 0.000 0.773 144 A CB -0.115 18.872 19.000 -0.021 0.000 1.010 144 A HN 1.080 nan 8.150 nan 0.000 0.493 145 A N 1.877 124.706 122.820 0.016 0.000 2.583 145 A HA 0.339 4.666 4.320 0.012 0.000 0.231 145 A C 0.604 178.075 177.584 -0.188 0.000 1.065 145 A CA 0.798 52.812 52.037 -0.039 0.000 0.760 145 A CB -0.014 18.970 19.000 -0.027 0.000 1.001 145 A HN 0.891 nan 8.150 nan 0.000 0.509 146 K N 1.533 121.610 120.400 -0.539 0.000 2.358 146 K HA 0.406 4.733 4.320 0.012 0.000 0.260 146 K C -0.272 176.109 176.600 -0.365 0.000 0.956 146 K CA -0.238 55.713 56.287 -0.560 0.000 0.834 146 K CB 1.234 33.107 32.500 -1.044 0.000 1.102 146 K HN 0.666 nan 8.250 nan 0.000 0.431 147 S N 2.668 118.256 115.700 -0.188 0.000 2.531 147 S HA 0.081 4.558 4.470 0.012 0.000 0.279 147 S C -0.313 174.224 174.600 -0.106 0.000 1.305 147 S CA -0.248 57.890 58.200 -0.103 0.000 1.058 147 S CB 0.409 63.574 63.200 -0.058 0.000 0.899 147 S HN 0.624 nan 8.310 nan 0.000 0.493 148 T N 4.108 118.609 114.554 -0.088 0.000 2.902 148 T HA 0.192 4.549 4.350 0.012 0.000 0.301 148 T C 1.452 176.144 174.700 -0.012 0.000 1.012 148 T CA 0.407 62.444 62.100 -0.106 0.000 1.151 148 T CB 0.685 69.399 68.868 -0.257 0.000 0.946 148 T HN 0.867 nan 8.240 nan 0.000 0.542 149 T N -1.510 113.048 114.554 0.008 0.000 2.975 149 T HA 0.228 4.585 4.350 0.012 0.000 0.261 149 T C 0.690 175.457 174.700 0.112 0.000 0.984 149 T CA -0.145 62.005 62.100 0.084 0.000 0.911 149 T CB 0.287 69.171 68.868 0.028 0.000 1.127 149 T HN 0.680 nan 8.240 nan 0.000 0.514 150 T N -0.126 114.458 114.554 0.051 0.000 2.900 150 T HA 0.861 5.218 4.350 0.012 0.000 0.295 150 T C -0.857 173.832 174.700 -0.018 0.000 1.044 150 T CA -0.560 61.573 62.100 0.055 0.000 0.995 150 T CB 2.041 70.920 68.868 0.018 0.000 1.072 150 T HN 0.636 nan 8.240 nan 0.000 0.473 151 A N 1.590 124.421 122.820 0.018 0.000 2.609 151 A HA 0.961 5.288 4.320 0.012 0.000 0.291 151 A C -0.479 177.067 177.584 -0.063 0.000 1.096 151 A CA -0.759 51.234 52.037 -0.073 0.000 0.684 151 A CB 1.488 20.361 19.000 -0.212 0.000 1.282 151 A HN 1.825 nan 8.150 nan 0.000 0.412 152 S N -0.016 115.629 115.700 -0.092 0.000 2.564 152 S HA 0.824 5.301 4.470 0.012 0.000 0.274 152 S C -0.743 173.796 174.600 -0.103 0.000 1.124 152 S CA -0.533 57.591 58.200 -0.127 0.000 0.869 152 S CB 1.685 64.843 63.200 -0.071 0.000 1.105 152 S HN 1.503 nan 8.310 nan 0.000 0.472 153 M N 2.333 121.864 119.600 -0.116 0.000 2.238 153 M HA 0.385 4.872 4.480 0.012 0.000 0.278 153 M C -1.840 174.543 176.300 0.137 0.000 1.040 153 M CA -0.161 55.162 55.300 0.037 0.000 0.969 153 M CB 2.028 34.715 32.600 0.144 0.000 1.694 153 M HN 0.936 nan 8.290 nan 0.000 0.472 154 Q N 5.384 125.239 119.800 0.091 0.000 2.340 154 Q HA 0.580 4.927 4.340 0.012 0.000 0.259 154 Q C -1.896 174.119 176.000 0.026 0.000 0.964 154 Q CA -0.384 55.467 55.803 0.080 0.000 0.900 154 Q CB 1.556 30.318 28.738 0.039 0.000 1.228 154 Q HN 0.890 nan 8.270 nan 0.000 0.449 155 I N 3.718 124.279 120.570 -0.015 0.000 2.509 155 I HA 0.372 4.549 4.170 0.012 0.000 0.293 155 I C -1.256 174.733 176.117 -0.214 0.000 1.020 155 I CA -0.864 60.328 61.300 -0.180 0.000 1.088 155 I CB 1.810 39.549 38.000 -0.436 0.000 1.267 155 I HN 0.660 nan 8.210 nan 0.000 0.430 156 N N 7.541 126.102 118.700 -0.232 0.000 2.426 156 N HA 0.453 5.200 4.740 0.012 0.000 0.257 156 N C -1.266 174.022 175.510 -0.371 0.000 1.002 156 N CA -0.508 52.387 53.050 -0.259 0.000 0.942 156 N CB 1.189 39.577 38.487 -0.166 0.000 1.112 156 N HN 0.392 nan 8.380 nan 0.000 0.499 157 L N 1.914 122.818 121.223 -0.531 0.000 2.322 157 L HA 0.362 4.709 4.340 0.012 0.000 0.279 157 L C 0.181 176.827 176.870 -0.375 0.000 1.036 157 L CA -0.942 53.493 54.840 -0.675 0.000 0.807 157 L CB 1.181 42.428 42.059 -1.354 0.000 1.226 157 L HN 0.511 nan 8.230 nan 0.000 0.433 158 N N 0.259 118.873 118.700 -0.142 0.000 2.408 158 N HA 0.031 4.778 4.740 0.012 0.000 0.257 158 N C 0.945 176.562 175.510 0.180 0.000 1.064 158 N CA 0.059 53.123 53.050 0.022 0.000 0.952 158 N CB 1.319 39.841 38.487 0.058 0.000 1.093 158 N HN 0.609 nan 8.380 nan 0.000 0.490 159 S N 1.789 117.548 115.700 0.098 0.000 2.400 159 S HA -0.198 4.279 4.470 0.012 0.000 0.232 159 S C 1.505 176.167 174.600 0.103 0.000 1.025 159 S CA 1.702 59.981 58.200 0.133 0.000 0.993 159 S CB -0.941 62.292 63.200 0.054 0.000 0.808 159 S HN 0.695 nan 8.310 nan 0.000 0.478 160 T N -1.749 112.850 114.554 0.075 0.000 3.148 160 T HA 0.192 4.550 4.350 0.012 0.000 0.253 160 T C 0.111 174.841 174.700 0.049 0.000 1.134 160 T CA -0.102 62.025 62.100 0.046 0.000 1.051 160 T CB -0.654 68.233 68.868 0.031 0.000 0.959 160 T HN 0.239 nan 8.240 nan 0.000 0.525 161 D N 3.758 124.215 120.400 0.096 0.000 2.400 161 D HA 0.222 4.869 4.640 0.012 0.000 0.238 161 D C -2.085 174.215 176.300 -0.000 0.000 1.157 161 D CA -1.115 52.939 54.000 0.090 0.000 0.889 161 D CB 0.705 41.641 40.800 0.227 0.000 1.199 161 D HN 0.229 nan 8.370 nan 0.000 0.436 162 P HA 0.076 nan 4.420 nan 0.000 0.277 162 P C -0.752 176.507 177.300 -0.068 0.000 1.240 162 P CA -0.486 62.596 63.100 -0.030 0.000 0.798 162 P CB 0.706 32.402 31.700 -0.007 0.000 0.979 163 V N 4.686 124.550 119.914 -0.083 0.000 2.439 163 V HA 0.095 4.222 4.120 0.012 0.000 0.271 163 V C -1.782 174.294 176.094 -0.030 0.000 1.040 163 V CA -1.095 61.156 62.300 -0.082 0.000 1.002 163 V CB -0.243 31.532 31.823 -0.080 0.000 1.000 163 V HN 0.569 nan 8.190 nan 0.000 0.477 164 P HA 0.055 nan 4.420 nan 0.000 0.264 164 P C 0.887 178.191 177.300 0.007 0.000 1.193 164 P CA 0.187 63.295 63.100 0.014 0.000 0.763 164 P CB 0.617 32.347 31.700 0.050 0.000 0.810 165 S N 2.435 118.134 115.700 -0.002 0.000 2.406 165 S HA -0.099 4.379 4.470 0.012 0.000 0.228 165 S C 0.872 175.470 174.600 -0.003 0.000 1.020 165 S CA 0.493 58.690 58.200 -0.004 0.000 0.965 165 S CB -0.366 62.829 63.200 -0.009 0.000 0.798 165 S HN 0.370 nan 8.310 nan 0.000 0.488 166 K N 3.074 123.470 120.400 -0.006 0.000 2.349 166 K HA 0.248 4.576 4.320 0.012 0.000 0.289 166 K C -0.302 176.298 176.600 -0.000 0.000 1.064 166 K CA 0.164 56.443 56.287 -0.013 0.000 0.947 166 K CB 0.286 32.768 32.500 -0.030 0.000 1.007 166 K HN 0.471 nan 8.250 nan 0.000 0.478 167 T N 1.714 116.266 114.554 -0.002 0.000 2.916 167 T HA 0.613 4.970 4.350 0.012 0.000 0.292 167 T C -2.124 172.567 174.700 -0.014 0.000 1.055 167 T CA -1.573 60.531 62.100 0.007 0.000 1.009 167 T CB 1.308 70.189 68.868 0.022 0.000 1.118 167 T HN 0.454 nan 8.240 nan 0.000 0.497 168 P HA 0.390 nan 4.420 nan 0.000 0.293 168 P C -0.485 176.802 177.300 -0.022 0.000 1.304 168 P CA -0.839 62.265 63.100 0.008 0.000 0.767 168 P CB 0.290 31.995 31.700 0.009 0.000 1.247 169 F N 0.735 120.593 119.950 -0.153 0.000 2.608 169 F HA 0.274 4.808 4.527 0.012 0.000 0.380 169 F C 0.311 175.951 175.800 -0.267 0.000 1.083 169 F CA 0.642 58.475 58.000 -0.278 0.000 1.266 169 F CB 0.209 38.786 39.000 -0.705 0.000 1.076 169 F HN 0.288 nan 8.300 nan 0.000 0.574 170 S N 5.118 120.045 115.700 -1.287 0.000 2.548 170 S HA 0.420 4.897 4.470 0.012 0.000 0.276 170 S C 0.427 174.350 174.600 -1.129 0.000 1.129 170 S CA -0.339 57.201 58.200 -1.100 0.000 0.931 170 S CB 1.206 64.132 63.200 -0.457 0.000 1.068 170 S HN 1.148 nan 8.310 nan 0.000 0.480 171 V N 2.669 122.047 119.914 -0.894 0.000 2.720 171 V HA 0.075 4.202 4.120 0.012 0.000 0.256 171 V C 1.239 177.282 176.094 -0.086 0.000 1.082 171 V CA 2.014 64.008 62.300 -0.511 0.000 1.101 171 V CB -0.766 30.970 31.823 -0.145 0.000 0.693 171 V HN 0.694 nan 8.190 nan 0.000 0.479 172 S N -0.068 115.569 115.700 -0.106 0.000 2.557 172 S HA 0.220 4.697 4.470 0.012 0.000 0.223 172 S C 0.291 174.884 174.600 -0.011 0.000 0.969 172 S CA 0.186 58.381 58.200 -0.009 0.000 0.927 172 S CB -0.163 63.021 63.200 -0.027 0.000 0.806 172 S HN 0.737 nan 8.310 nan 0.000 0.489 173 D N 1.238 121.616 120.400 -0.036 0.000 2.446 173 D HA 0.566 5.213 4.640 0.012 0.000 0.251 173 D C 0.659 176.903 176.300 -0.093 0.000 1.137 173 D CA -0.439 53.523 54.000 -0.064 0.000 0.890 173 D CB 1.008 41.736 40.800 -0.121 0.000 1.071 173 D HN 0.041 nan 8.370 nan 0.000 0.528 174 A N 3.275 126.023 122.820 -0.120 0.000 2.070 174 A HA -0.135 4.193 4.320 0.012 0.000 0.220 174 A C 1.316 178.603 177.584 -0.496 0.000 1.159 174 A CA 1.259 53.089 52.037 -0.346 0.000 0.656 174 A CB -0.130 18.802 19.000 -0.115 0.000 0.800 174 A HN 0.564 nan 8.150 nan 0.000 0.453 175 D N -0.652 119.588 120.400 -0.266 0.000 2.325 175 D HA 0.003 4.650 4.640 0.012 0.000 0.225 175 D C 1.153 177.368 176.300 -0.142 0.000 1.096 175 D CA 0.825 54.709 54.000 -0.194 0.000 0.844 175 D CB -0.536 40.203 40.800 -0.100 0.000 0.925 175 D HN 0.391 nan 8.370 nan 0.000 0.513 176 S N -1.052 114.554 115.700 -0.156 0.000 2.540 176 S HA 0.171 4.648 4.470 0.012 0.000 0.218 176 S C 0.120 174.865 174.600 0.240 0.000 0.977 176 S CA -0.683 57.528 58.200 0.018 0.000 0.918 176 S CB -0.732 62.455 63.200 -0.022 0.000 0.806 176 S HN 0.432 nan 8.310 nan 0.000 0.496 177 Y N -1.378 119.055 120.300 0.221 0.000 2.615 177 Y HA 0.717 5.274 4.550 0.012 0.000 0.341 177 Y C 0.225 176.295 175.900 0.284 0.000 1.089 177 Y CA -1.437 56.859 58.100 0.326 0.000 1.049 177 Y CB 0.225 38.997 38.460 0.520 0.000 1.296 177 Y HN -0.188 nan 8.280 nan 0.000 0.470 178 N N 0.357 119.373 118.700 0.526 0.000 2.368 178 N HA 0.099 4.846 4.740 0.012 0.000 0.176 178 N C -0.717 175.070 175.510 0.463 0.000 1.021 178 N CA 0.626 53.934 53.050 0.429 0.000 0.888 178 N CB 0.287 39.100 38.487 0.543 0.000 0.995 178 N HN 0.496 nan 8.380 nan 0.000 0.437 179 K N 0.101 120.891 120.400 0.650 0.000 2.572 179 K HA 0.305 4.632 4.320 0.012 0.000 0.263 179 K C -2.023 174.890 176.600 0.523 0.000 0.932 179 K CA -0.645 55.944 56.287 0.504 0.000 0.838 179 K CB 1.405 34.073 32.500 0.279 0.000 1.366 179 K HN -0.146 nan 8.250 nan 0.000 0.425 180 K N 1.997 122.582 120.400 0.308 0.000 2.292 180 K HA 0.771 5.098 4.320 0.012 0.000 0.257 180 K C -0.657 175.966 176.600 0.040 0.000 0.940 180 K CA -0.738 55.530 56.287 -0.033 0.000 0.811 180 K CB 1.562 33.955 32.500 -0.178 0.000 1.120 180 K HN 0.733 nan 8.250 nan 0.000 0.428 181 G N 1.015 109.833 108.800 0.031 0.000 2.685 181 G HA2 0.598 4.565 3.960 0.012 0.000 0.298 181 G HA3 0.598 4.565 3.960 0.012 0.000 0.298 181 G C -1.275 173.611 174.900 -0.024 0.000 1.277 181 G CA -0.490 44.644 45.100 0.057 0.000 0.986 181 G HN 0.484 nan 8.290 nan 0.000 0.487 182 T N -0.654 113.904 114.554 0.006 0.000 2.916 182 T HA 0.557 4.914 4.350 0.012 0.000 0.298 182 T C -1.388 173.313 174.700 0.001 0.000 1.031 182 T CA -0.404 61.688 62.100 -0.012 0.000 0.993 182 T CB 1.844 70.697 68.868 -0.024 0.000 1.045 182 T HN 0.762 nan 8.240 nan 0.000 0.454 183 V N 2.957 122.864 119.914 -0.012 0.000 2.577 183 V HA 0.606 4.733 4.120 0.012 0.000 0.303 183 V C -0.580 175.458 176.094 -0.093 0.000 1.042 183 V CA -0.315 61.958 62.300 -0.045 0.000 0.872 183 V CB 2.089 33.881 31.823 -0.053 0.000 0.998 183 V HN 0.974 nan 8.190 nan 0.000 0.423 184 T N 6.917 121.403 114.554 -0.113 0.000 2.743 184 T HA 0.542 4.899 4.350 0.012 0.000 0.293 184 T C -0.070 174.431 174.700 -0.331 0.000 0.945 184 T CA 0.048 62.027 62.100 -0.201 0.000 1.030 184 T CB 0.962 69.729 68.868 -0.169 0.000 0.912 184 T HN 1.012 nan 8.240 nan 0.000 0.483 185 V N 1.957 121.604 119.914 -0.444 0.000 3.204 185 V HA 0.824 4.951 4.120 0.012 0.000 0.316 185 V C -1.579 174.098 176.094 -0.694 0.000 1.160 185 V CA -1.124 60.874 62.300 -0.504 0.000 1.044 185 V CB 1.444 32.895 31.823 -0.619 0.000 1.136 185 V HN 0.729 nan 8.190 nan 0.000 0.455 186 Y N 0.087 120.290 120.300 -0.162 0.000 2.477 186 Y HA 0.656 5.214 4.550 0.013 0.000 0.347 186 Y C -0.308 175.503 175.900 -0.147 0.000 0.981 186 Y CA -0.786 57.265 58.100 -0.083 0.000 1.033 186 Y CB 1.700 40.112 38.460 -0.081 0.000 1.245 186 Y HN 0.984 nan 8.280 nan 0.000 0.455 187 D N -1.304 119.124 120.400 0.048 0.000 2.487 187 D HA 0.230 4.877 4.640 0.012 0.000 0.262 187 D C 1.010 177.327 176.300 0.028 0.000 1.130 187 D CA -0.419 53.572 54.000 -0.016 0.000 1.038 187 D CB 0.705 41.506 40.800 0.002 0.000 1.142 187 D HN 0.395 nan 8.370 nan 0.000 0.575 188 S N -1.317 114.387 115.700 0.007 0.000 2.440 188 S HA -0.292 4.185 4.470 0.012 0.000 0.238 188 S C 1.566 176.174 174.600 0.013 0.000 1.010 188 S CA 1.406 59.603 58.200 -0.005 0.000 0.972 188 S CB -0.578 62.619 63.200 -0.006 0.000 0.774 188 S HN 0.646 nan 8.310 nan 0.000 0.501 189 Q N 0.875 120.702 119.800 0.045 0.000 2.408 189 Q HA 0.283 4.630 4.340 0.012 0.000 0.205 189 Q C 1.251 177.295 176.000 0.074 0.000 0.919 189 Q CA 0.601 56.436 55.803 0.053 0.000 0.932 189 Q CB -0.195 28.580 28.738 0.062 0.000 1.058 189 Q HN 0.764 nan 8.270 nan 0.000 0.517 190 G N 1.079 109.943 108.800 0.107 0.000 2.141 190 G HA2 -0.199 3.768 3.960 0.012 0.000 0.231 190 G HA3 -0.199 3.768 3.960 0.012 0.000 0.231 190 G C -0.507 174.546 174.900 0.255 0.000 0.984 190 G CA -0.036 45.158 45.100 0.156 0.000 0.660 190 G HN 0.337 nan 8.290 nan 0.000 0.525 191 N N 1.107 119.941 118.700 0.223 0.000 2.513 191 N HA 0.482 5.229 4.740 0.012 0.000 0.268 191 N C 0.644 176.296 175.510 0.236 0.000 1.180 191 N CA 0.720 53.881 53.050 0.186 0.000 0.948 191 N CB 1.283 39.833 38.487 0.105 0.000 1.083 191 N HN 0.710 nan 8.380 nan 0.000 0.455 192 A N 2.793 125.663 122.820 0.085 0.000 2.440 192 A HA 0.141 4.468 4.320 0.012 0.000 0.251 192 A C -0.254 177.261 177.584 -0.115 0.000 1.089 192 A CA -0.092 51.839 52.037 -0.178 0.000 0.779 192 A CB 0.062 18.970 19.000 -0.153 0.000 1.022 192 A HN 0.706 nan 8.150 nan 0.000 0.492 193 H N 2.294 121.190 119.070 -0.289 0.000 2.708 193 H HA 0.149 4.712 4.556 0.012 0.000 0.320 193 H C -1.172 174.053 175.328 -0.171 0.000 0.991 193 H CA -0.922 55.032 56.048 -0.158 0.000 1.243 193 H CB 1.291 30.998 29.762 -0.091 0.000 1.446 193 H HN 0.653 nan 8.280 nan 0.000 0.502 194 D N 4.603 124.977 120.400 -0.043 0.000 2.367 194 D HA 0.047 4.694 4.640 0.012 0.000 0.255 194 D C 0.401 176.698 176.300 -0.006 0.000 1.300 194 D CA 0.006 53.977 54.000 -0.048 0.000 0.959 194 D CB 0.564 41.332 40.800 -0.053 0.000 1.064 194 D HN 0.312 nan 8.370 nan 0.000 0.509 195 M N 2.010 121.619 119.600 0.014 0.000 2.108 195 M HA 0.142 4.629 4.480 0.012 0.000 0.347 195 M C 0.279 176.608 176.300 0.049 0.000 1.326 195 M CA -0.205 55.143 55.300 0.080 0.000 1.126 195 M CB -0.352 32.334 32.600 0.143 0.000 1.606 195 M HN 0.038 nan 8.290 nan 0.000 0.462 196 N N 1.516 120.246 118.700 0.049 0.000 2.529 196 N HA 0.499 5.246 4.740 0.012 0.000 0.278 196 N C -0.957 174.516 175.510 -0.062 0.000 1.146 196 N CA -0.501 52.505 53.050 -0.074 0.000 0.980 196 N CB 1.662 40.079 38.487 -0.117 0.000 1.124 196 N HN 0.326 nan 8.380 nan 0.000 0.458 197 V N 2.936 122.700 119.914 -0.249 0.000 2.483 197 V HA 0.327 4.454 4.120 0.012 0.000 0.297 197 V C -1.237 174.592 176.094 -0.442 0.000 1.027 197 V CA -0.722 61.478 62.300 -0.167 0.000 0.855 197 V CB 0.527 32.358 31.823 0.014 0.000 0.995 197 V HN 0.551 nan 8.190 nan 0.000 0.424 198 Y N 4.001 124.120 120.300 -0.301 0.000 2.364 198 Y HA 0.706 5.264 4.550 0.012 0.000 0.340 198 Y C -0.438 175.222 175.900 -0.400 0.000 0.975 198 Y CA -1.086 56.861 58.100 -0.256 0.000 1.089 198 Y CB 1.618 39.940 38.460 -0.229 0.000 1.192 198 Y HN 0.509 nan 8.280 nan 0.000 0.454 199 F N 2.191 122.306 119.950 0.275 0.000 2.427 199 F HA 0.641 5.175 4.527 0.011 0.000 0.346 199 F C -0.495 175.583 175.800 0.463 0.000 1.120 199 F CA -1.141 57.046 58.000 0.312 0.000 1.033 199 F CB 1.429 40.560 39.000 0.218 0.000 1.126 199 F HN 0.063 nan 8.300 nan 0.000 0.462 200 V N 3.581 123.818 119.914 0.539 0.000 2.419 200 V HA 0.251 4.378 4.120 0.012 0.000 0.287 200 V C -0.141 176.086 176.094 0.223 0.000 1.017 200 V CA -1.333 61.201 62.300 0.391 0.000 0.844 200 V CB 1.452 33.467 31.823 0.320 0.000 1.011 200 V HN 0.648 nan 8.190 nan 0.000 0.429 201 K N 2.561 122.935 120.400 -0.043 0.000 2.416 201 K HA 0.149 4.476 4.320 0.012 0.000 0.283 201 K C 1.220 177.658 176.600 -0.269 0.000 1.037 201 K CA 0.704 56.634 56.287 -0.594 0.000 0.995 201 K CB 0.912 32.799 32.500 -1.022 0.000 0.938 201 K HN 0.901 nan 8.250 nan 0.000 0.475 202 T N 1.165 115.578 114.554 -0.236 0.000 3.042 202 T HA 0.072 4.429 4.350 0.012 0.000 0.245 202 T C 0.226 174.854 174.700 -0.120 0.000 1.029 202 T CA 0.132 62.166 62.100 -0.110 0.000 1.120 202 T CB -0.003 68.837 68.868 -0.047 0.000 0.917 202 T HN 0.709 nan 8.240 nan 0.000 0.467 203 K N -0.133 120.168 120.400 -0.165 0.000 2.580 203 K HA 0.367 4.694 4.320 0.012 0.000 0.288 203 K C -2.032 174.481 176.600 -0.144 0.000 1.041 203 K CA -0.997 55.217 56.287 -0.121 0.000 0.855 203 K CB 0.113 32.577 32.500 -0.061 0.000 1.543 203 K HN -0.217 nan 8.250 nan 0.000 0.388 204 D N 1.873 122.227 120.400 -0.077 0.000 2.531 204 D HA 0.010 4.657 4.640 0.012 0.000 0.239 204 D C 0.056 176.365 176.300 0.015 0.000 1.144 204 D CA 1.026 55.004 54.000 -0.037 0.000 0.869 204 D CB -0.134 40.665 40.800 -0.001 0.000 1.160 204 D HN 0.644 nan 8.370 nan 0.000 0.484 205 N N 1.155 119.903 118.700 0.080 0.000 2.863 205 N HA -0.214 4.533 4.740 0.012 0.000 0.245 205 N C -0.602 175.144 175.510 0.394 0.000 1.001 205 N CA 0.995 54.217 53.050 0.286 0.000 0.901 205 N CB -0.709 37.920 38.487 0.237 0.000 1.124 205 N HN 0.635 nan 8.380 nan 0.000 0.582 206 E N -0.853 119.431 120.200 0.140 0.000 2.248 206 E HA 0.500 4.857 4.350 0.012 0.000 0.267 206 E C -0.920 175.673 176.600 -0.010 0.000 0.877 206 E CA -0.527 55.971 56.400 0.162 0.000 0.759 206 E CB 1.150 30.877 29.700 0.045 0.000 1.182 206 E HN 0.100 nan 8.360 nan 0.000 0.418 207 W N 1.260 122.628 121.300 0.113 0.000 2.802 207 W HA 0.461 5.129 4.660 0.013 0.000 0.331 207 W C -0.358 176.181 176.519 0.034 0.000 1.021 207 W CA -0.572 56.850 57.345 0.128 0.000 1.259 207 W CB 1.395 31.000 29.460 0.241 0.000 1.323 207 W HN 0.555 nan 8.180 nan 0.000 0.432 208 A N 2.147 125.071 122.820 0.174 0.000 2.407 208 A HA 0.662 4.989 4.320 0.012 0.000 0.248 208 A C -0.567 176.976 177.584 -0.068 0.000 1.082 208 A CA -0.195 51.835 52.037 -0.012 0.000 0.785 208 A CB 0.454 19.424 19.000 -0.050 0.000 1.020 208 A HN 0.491 nan 8.150 nan 0.000 0.489 209 V N 3.003 122.733 119.914 -0.307 0.000 2.444 209 V HA 0.379 4.507 4.120 0.012 0.000 0.294 209 V C -1.152 174.649 176.094 -0.487 0.000 1.022 209 V CA -0.344 61.715 62.300 -0.401 0.000 0.850 209 V CB 0.748 32.302 31.823 -0.448 0.000 0.992 209 V HN 0.762 nan 8.190 nan 0.000 0.426 210 Y N 2.205 122.288 120.300 -0.362 0.000 2.457 210 Y HA 0.736 5.293 4.550 0.012 0.000 0.333 210 Y C 0.811 176.689 175.900 -0.037 0.000 1.119 210 Y CA -0.703 57.223 58.100 -0.290 0.000 1.143 210 Y CB 2.165 40.204 38.460 -0.702 0.000 1.230 210 Y HN 0.711 nan 8.280 nan 0.000 0.469 211 T N -1.238 113.430 114.554 0.190 0.000 2.906 211 T HA 0.611 4.968 4.350 0.012 0.000 0.295 211 T C -1.691 173.215 174.700 0.342 0.000 1.061 211 T CA -0.714 61.540 62.100 0.257 0.000 1.000 211 T CB 2.081 71.039 68.868 0.149 0.000 1.103 211 T HN 0.700 nan 8.240 nan 0.000 0.486 212 H N 0.499 119.721 119.070 0.252 0.000 3.087 212 H HA 0.412 4.975 4.556 0.012 0.000 0.348 212 H C -1.930 173.508 175.328 0.183 0.000 1.092 212 H CA -0.835 55.345 56.048 0.220 0.000 1.285 212 H CB 1.977 31.900 29.762 0.268 0.000 1.875 212 H HN 0.753 nan 8.280 nan 0.000 0.512 213 D N 2.623 123.238 120.400 0.358 0.000 2.402 213 D HA 0.044 4.691 4.640 0.012 0.000 0.235 213 D C 0.803 177.034 176.300 -0.115 0.000 1.226 213 D CA 0.364 54.447 54.000 0.139 0.000 0.918 213 D CB 0.541 41.479 40.800 0.230 0.000 1.043 213 D HN 0.530 nan 8.370 nan 0.000 0.506 214 S N 1.483 117.077 115.700 -0.177 0.000 2.555 214 S HA -0.072 4.405 4.470 0.012 0.000 0.230 214 S C 1.426 175.951 174.600 -0.126 0.000 0.978 214 S CA 0.174 58.239 58.200 -0.225 0.000 0.934 214 S CB 0.100 63.215 63.200 -0.142 0.000 0.766 214 S HN 0.222 nan 8.310 nan 0.000 0.533 215 S N 1.297 116.936 115.700 -0.102 0.000 2.575 215 S HA 0.150 4.627 4.470 0.012 0.000 0.215 215 S C 0.135 174.662 174.600 -0.121 0.000 0.966 215 S CA -0.112 58.014 58.200 -0.123 0.000 0.911 215 S CB -0.165 62.920 63.200 -0.191 0.000 0.780 215 S HN 0.627 nan 8.310 nan 0.000 0.514 216 D N 2.521 122.878 120.400 -0.070 0.000 2.359 216 D HA 0.217 4.864 4.640 0.012 0.000 0.230 216 D C -1.594 174.709 176.300 0.004 0.000 1.118 216 D CA -2.216 51.770 54.000 -0.024 0.000 0.844 216 D CB 1.428 42.258 40.800 0.050 0.000 1.059 216 D HN 0.024 nan 8.370 nan 0.000 0.493 217 P HA 0.070 nan 4.420 nan 0.000 0.237 217 P C 0.129 177.445 177.300 0.026 0.000 1.178 217 P CA 0.201 63.306 63.100 0.007 0.000 0.766 217 P CB 0.426 32.124 31.700 -0.004 0.000 0.876 218 A N -0.603 122.239 122.820 0.037 0.000 2.812 218 A HA 0.643 4.970 4.320 0.012 0.000 0.294 218 A C 0.663 178.286 177.584 0.066 0.000 1.014 218 A CA -0.405 51.658 52.037 0.044 0.000 1.024 218 A CB -0.188 18.831 19.000 0.031 0.000 1.162 218 A HN 0.210 nan 8.150 nan 0.000 0.511 219 A N 0.482 123.366 122.820 0.106 0.000 2.286 219 A HA 0.672 4.999 4.320 0.012 0.000 0.286 219 A C 0.820 178.461 177.584 0.095 0.000 1.097 219 A CA 0.333 52.461 52.037 0.152 0.000 0.821 219 A CB 0.012 19.216 19.000 0.341 0.000 1.076 219 A HN 0.894 nan 8.150 nan 0.000 0.490 220 T N -0.649 113.923 114.554 0.029 0.000 2.913 220 T HA 0.605 4.962 4.350 0.012 0.000 0.287 220 T C 0.257 174.847 174.700 -0.184 0.000 1.008 220 T CA -0.040 62.035 62.100 -0.041 0.000 1.067 220 T CB 1.115 69.962 68.868 -0.034 0.000 0.996 220 T HN 1.430 nan 8.240 nan 0.000 0.513 221 A N 3.791 126.516 122.820 -0.159 0.000 2.492 221 A HA 0.520 4.847 4.320 0.012 0.000 0.254 221 A C -1.965 175.514 177.584 -0.175 0.000 1.091 221 A CA -1.295 50.605 52.037 -0.228 0.000 0.768 221 A CB -0.834 18.090 19.000 -0.126 0.000 1.028 221 A HN 0.760 nan 8.150 nan 0.000 0.498 222 P HA 0.210 nan 4.420 nan 0.000 0.271 222 P C 0.609 177.999 177.300 0.151 0.000 1.216 222 P CA 0.068 63.192 63.100 0.041 0.000 0.771 222 P CB 0.914 32.717 31.700 0.172 0.000 0.864 223 T N -2.054 112.598 114.554 0.162 0.000 2.975 223 T HA 0.161 4.518 4.350 0.012 0.000 0.257 223 T C 0.405 175.267 174.700 0.269 0.000 1.003 223 T CA 0.143 62.353 62.100 0.184 0.000 0.932 223 T CB -0.135 68.781 68.868 0.081 0.000 1.087 223 T HN 0.326 nan 8.240 nan 0.000 0.512 224 T N 2.389 117.075 114.554 0.219 0.000 2.861 224 T HA 0.746 5.103 4.350 0.012 0.000 0.287 224 T C -0.208 174.373 174.700 -0.198 0.000 1.003 224 T CA -0.606 61.531 62.100 0.063 0.000 0.977 224 T CB 1.654 70.520 68.868 -0.002 0.000 0.996 224 T HN 0.481 nan 8.240 nan 0.000 0.448 225 A N 2.133 124.623 122.820 -0.549 0.000 2.511 225 A HA 0.380 4.707 4.320 0.012 0.000 0.242 225 A C 1.488 178.808 177.584 -0.440 0.000 1.069 225 A CA -0.233 51.237 52.037 -0.945 0.000 0.763 225 A CB -0.012 18.499 19.000 -0.816 0.000 1.001 225 A HN 0.849 nan 8.150 nan 0.000 0.498 226 S N 0.191 115.665 115.700 -0.376 0.000 2.383 226 S HA 0.043 4.520 4.470 0.012 0.000 0.227 226 S C 1.012 175.519 174.600 -0.154 0.000 1.026 226 S CA 1.623 59.706 58.200 -0.194 0.000 0.981 226 S CB -0.109 63.015 63.200 -0.128 0.000 0.818 226 S HN 1.026 nan 8.310 nan 0.000 0.472 227 T N -0.363 114.082 114.554 -0.182 0.000 2.739 227 T HA 0.430 4.787 4.350 0.012 0.000 0.303 227 T C -1.930 172.674 174.700 -0.161 0.000 1.389 227 T CA -0.538 61.486 62.100 -0.127 0.000 1.001 227 T CB 1.819 70.660 68.868 -0.044 0.000 1.436 227 T HN -0.050 nan 8.240 nan 0.000 0.500 228 T N 2.750 117.238 114.554 -0.109 0.000 2.840 228 T HA 0.549 4.906 4.350 0.012 0.000 0.287 228 T C -0.496 174.162 174.700 -0.070 0.000 0.991 228 T CA -0.499 61.557 62.100 -0.073 0.000 0.964 228 T CB 0.533 69.370 68.868 -0.052 0.000 0.954 228 T HN 0.452 nan 8.240 nan 0.000 0.438 229 L N 3.934 125.124 121.223 -0.054 0.000 2.319 229 L HA 0.457 4.804 4.340 0.012 0.000 0.280 229 L C 0.483 177.272 176.870 -0.136 0.000 1.099 229 L CA -0.307 54.427 54.840 -0.175 0.000 0.828 229 L CB 0.393 42.329 42.059 -0.206 0.000 1.150 229 L HN 0.374 nan 8.230 nan 0.000 0.442 230 K N 4.210 124.436 120.400 -0.289 0.000 2.376 230 K HA 0.564 4.891 4.320 0.012 0.000 0.257 230 K C -1.273 175.135 176.600 -0.320 0.000 0.939 230 K CA -0.518 55.683 56.287 -0.144 0.000 0.809 230 K CB 2.027 34.495 32.500 -0.054 0.000 1.121 230 K HN 0.193 nan 8.250 nan 0.000 0.425 231 F N 1.838 121.854 119.950 0.110 0.000 2.492 231 F HA 0.225 4.759 4.527 0.011 0.000 0.327 231 F C 1.000 176.840 175.800 0.066 0.000 1.079 231 F CA -0.885 57.163 58.000 0.080 0.000 0.967 231 F CB 1.125 40.183 39.000 0.096 0.000 1.169 231 F HN 0.585 nan 8.300 nan 0.000 0.472 232 N N 0.423 119.254 118.700 0.219 0.000 2.374 232 N HA 0.067 4.814 4.740 0.012 0.000 0.284 232 N C 0.680 176.272 175.510 0.137 0.000 1.280 232 N CA -0.231 52.902 53.050 0.138 0.000 0.963 232 N CB 0.243 38.784 38.487 0.090 0.000 1.141 232 N HN 0.511 nan 8.380 nan 0.000 0.565 233 E N -1.234 119.020 120.200 0.090 0.000 2.204 233 E HA 0.003 4.360 4.350 0.012 0.000 0.194 233 E C 0.394 177.031 176.600 0.062 0.000 0.989 233 E CA 0.875 57.317 56.400 0.071 0.000 0.824 233 E CB -0.255 29.475 29.700 0.050 0.000 0.756 233 E HN 0.490 nan 8.360 nan 0.000 0.477 234 N N -0.726 118.012 118.700 0.064 0.000 2.398 234 N HA 0.070 4.817 4.740 0.012 0.000 0.188 234 N C 0.654 176.198 175.510 0.056 0.000 1.122 234 N CA 0.861 53.941 53.050 0.050 0.000 0.866 234 N CB 0.941 39.455 38.487 0.045 0.000 0.970 234 N HN 0.233 nan 8.380 nan 0.000 0.462 235 G N 0.215 109.069 108.800 0.090 0.000 2.157 235 G HA2 -0.232 3.735 3.960 0.012 0.000 0.248 235 G HA3 -0.232 3.735 3.960 0.012 0.000 0.248 235 G C -0.060 174.963 174.900 0.205 0.000 0.979 235 G CA -0.327 44.819 45.100 0.077 0.000 0.650 235 G HN 0.183 nan 8.290 nan 0.000 0.529 236 I N 0.872 121.571 120.570 0.215 0.000 2.474 236 I HA 0.373 4.550 4.170 0.012 0.000 0.287 236 I C 0.873 177.145 176.117 0.258 0.000 1.048 236 I CA -1.552 59.875 61.300 0.212 0.000 1.383 236 I CB 1.086 39.152 38.000 0.109 0.000 1.412 236 I HN 0.126 nan 8.210 nan 0.000 0.531 237 L N 7.119 128.454 121.223 0.187 0.000 2.500 237 L HA 0.064 4.411 4.340 0.012 0.000 0.272 237 L C 1.279 178.096 176.870 -0.089 0.000 1.149 237 L CA 0.621 55.389 54.840 -0.121 0.000 0.897 237 L CB -0.132 41.864 42.059 -0.106 0.000 1.178 237 L HN 0.766 nan 8.230 nan 0.000 0.473 238 E N 2.253 122.373 120.200 -0.133 0.000 2.413 238 E HA 0.205 4.562 4.350 0.012 0.000 0.203 238 E C -0.086 176.470 176.600 -0.073 0.000 0.957 238 E CA 0.317 56.679 56.400 -0.063 0.000 0.950 238 E CB 0.270 29.957 29.700 -0.022 0.000 0.957 238 E HN 0.589 nan 8.360 nan 0.000 0.497 239 S N -1.736 113.892 115.700 -0.120 0.000 2.567 239 S HA 0.556 5.033 4.470 0.012 0.000 0.270 239 S C 0.582 175.117 174.600 -0.107 0.000 1.152 239 S CA -0.508 57.641 58.200 -0.085 0.000 0.835 239 S CB 1.242 64.407 63.200 -0.058 0.000 1.115 239 S HN 0.595 nan 8.310 nan 0.000 0.459 240 G N 0.113 108.877 108.800 -0.059 0.000 2.157 240 G HA2 -0.129 3.838 3.960 0.012 0.000 0.248 240 G HA3 -0.129 3.838 3.960 0.012 0.000 0.248 240 G C 0.942 175.850 174.900 0.013 0.000 0.979 240 G CA 0.294 45.368 45.100 -0.043 0.000 0.650 240 G HN 1.805 nan 8.290 nan 0.000 0.529 241 G N -0.289 108.533 108.800 0.037 0.000 2.679 241 G HA2 0.405 4.372 3.960 0.012 0.000 0.212 241 G HA3 0.405 4.372 3.960 0.012 0.000 0.212 241 G C 0.779 175.813 174.900 0.224 0.000 1.137 241 G CA 1.919 47.118 45.100 0.166 0.000 0.787 241 G HN 1.690 nan 8.290 nan 0.000 0.534 242 T N -3.102 111.524 114.554 0.120 0.000 2.916 242 T HA 0.625 4.982 4.350 0.012 0.000 0.298 242 T C -1.350 173.376 174.700 0.043 0.000 1.031 242 T CA -0.926 61.214 62.100 0.066 0.000 0.993 242 T CB 2.664 71.543 68.868 0.018 0.000 1.045 242 T HN 0.352 nan 8.240 nan 0.000 0.454 243 V N 3.231 123.153 119.914 0.013 0.000 2.891 243 V HA 0.516 4.643 4.120 0.012 0.000 0.304 243 V C -1.521 174.509 176.094 -0.106 0.000 1.171 243 V CA -1.029 61.256 62.300 -0.024 0.000 0.943 243 V CB 2.206 34.040 31.823 0.018 0.000 1.037 243 V HN 1.171 nan 8.190 nan 0.000 0.427 244 N N 6.975 125.598 118.700 -0.128 0.000 2.458 244 N HA 0.343 5.090 4.740 0.012 0.000 0.270 244 N C -1.003 174.332 175.510 -0.291 0.000 1.102 244 N CA -0.339 52.590 53.050 -0.202 0.000 0.967 244 N CB 1.681 40.086 38.487 -0.137 0.000 1.078 244 N HN 0.491 nan 8.380 nan 0.000 0.471 245 I N 1.471 121.713 120.570 -0.547 0.000 2.509 245 I HA 0.288 4.466 4.170 0.012 0.000 0.293 245 I C 0.022 175.789 176.117 -0.582 0.000 1.020 245 I CA -0.466 60.456 61.300 -0.630 0.000 1.088 245 I CB 1.719 39.117 38.000 -1.002 0.000 1.267 245 I HN 0.448 nan 8.210 nan 0.000 0.430 246 T N 3.924 118.315 114.554 -0.272 0.000 2.807 246 T HA 0.430 4.787 4.350 0.012 0.000 0.279 246 T C 0.513 175.204 174.700 -0.014 0.000 0.993 246 T CA -0.510 61.513 62.100 -0.128 0.000 0.970 246 T CB 1.671 70.496 68.868 -0.073 0.000 0.950 246 T HN 0.772 nan 8.240 nan 0.000 0.441 247 T N 0.960 115.549 114.554 0.057 0.000 2.698 247 T HA 0.531 4.888 4.350 0.012 0.000 0.295 247 T C 1.080 175.863 174.700 0.139 0.000 1.007 247 T CA -0.550 61.625 62.100 0.125 0.000 0.980 247 T CB 0.305 69.171 68.868 -0.004 0.000 1.036 247 T HN 0.632 nan 8.240 nan 0.000 0.526 248 G N -0.500 108.437 108.800 0.229 0.000 2.651 248 G HA2 0.449 4.416 3.960 0.012 0.000 0.260 248 G HA3 0.449 4.416 3.960 0.012 0.000 0.260 248 G C -0.481 174.557 174.900 0.229 0.000 1.216 248 G CA -0.671 44.546 45.100 0.195 0.000 0.913 248 G HN 0.807 nan 8.290 nan 0.000 0.535 249 T N 1.102 115.745 114.554 0.150 0.000 2.853 249 T HA 0.409 4.767 4.350 0.012 0.000 0.317 249 T C 0.183 174.941 174.700 0.097 0.000 1.059 249 T CA 0.061 62.239 62.100 0.131 0.000 0.954 249 T CB 0.066 68.981 68.868 0.078 0.000 0.994 249 T HN 0.266 nan 8.240 nan 0.000 0.479 250 I N 3.142 123.774 120.570 0.104 0.000 2.392 250 I HA 0.276 4.453 4.170 0.012 0.000 0.295 250 I C 0.592 176.726 176.117 0.029 0.000 0.985 250 I CA -0.764 60.543 61.300 0.010 0.000 1.221 250 I CB 1.043 38.963 38.000 -0.134 0.000 1.366 250 I HN 0.698 nan 8.210 nan 0.000 0.467 251 N N 4.524 123.232 118.700 0.013 0.000 2.701 251 N HA -0.252 4.495 4.740 0.012 0.000 0.250 251 N C 0.932 176.460 175.510 0.029 0.000 1.046 251 N CA 0.543 53.604 53.050 0.019 0.000 0.733 251 N CB -0.768 37.729 38.487 0.016 0.000 0.973 251 N HN 1.157 nan 8.380 nan 0.000 0.541 252 G N -1.466 107.354 108.800 0.033 0.000 2.347 252 G HA2 -0.328 3.639 3.960 0.012 0.000 0.247 252 G HA3 -0.328 3.639 3.960 0.012 0.000 0.247 252 G C 0.421 175.346 174.900 0.043 0.000 1.037 252 G CA 0.496 45.616 45.100 0.034 0.000 0.622 252 G HN 1.089 nan 8.290 nan 0.000 0.521 253 A N 0.686 123.539 122.820 0.055 0.000 2.483 253 A HA 0.566 4.893 4.320 0.012 0.000 0.238 253 A C 1.083 178.705 177.584 0.064 0.000 1.070 253 A CA 1.526 53.600 52.037 0.061 0.000 0.770 253 A CB 0.080 19.128 19.000 0.081 0.000 1.008 253 A HN 1.971 nan 8.150 nan 0.000 0.497 254 T N 0.842 115.424 114.554 0.045 0.000 2.930 254 T HA 0.485 4.842 4.350 0.012 0.000 0.306 254 T C 0.472 175.192 174.700 0.034 0.000 1.045 254 T CA -0.058 62.063 62.100 0.035 0.000 1.134 254 T CB 0.247 69.126 68.868 0.019 0.000 0.961 254 T HN 1.577 nan 8.240 nan 0.000 0.545 255 A N 3.228 126.065 122.820 0.029 0.000 2.406 255 A HA 0.618 4.945 4.320 0.012 0.000 0.243 255 A C 0.895 178.458 177.584 -0.035 0.000 1.082 255 A CA -0.221 51.817 52.037 0.002 0.000 0.786 255 A CB -0.469 18.544 19.000 0.023 0.000 1.029 255 A HN 1.517 nan 8.150 nan 0.000 0.495 256 A N 1.025 123.786 122.820 -0.098 0.000 2.363 256 A HA 0.577 4.904 4.320 0.012 0.000 0.270 256 A C 0.308 177.946 177.584 0.089 0.000 1.121 256 A CA -0.009 52.020 52.037 -0.013 0.000 0.800 256 A CB -0.027 18.935 19.000 -0.064 0.000 1.052 256 A HN 0.793 nan 8.150 nan 0.000 0.493 257 T N 3.156 117.762 114.554 0.088 0.000 2.786 257 T HA 0.624 4.981 4.350 0.012 0.000 0.283 257 T C -0.809 173.957 174.700 0.109 0.000 0.992 257 T CA 0.005 62.120 62.100 0.025 0.000 0.954 257 T CB 0.110 68.962 68.868 -0.026 0.000 0.934 257 T HN 0.646 nan 8.240 nan 0.000 0.440 258 F N -0.004 119.910 119.950 -0.059 0.000 2.626 258 F HA 0.810 5.344 4.527 0.012 0.000 0.311 258 F C -0.258 175.507 175.800 -0.057 0.000 1.088 258 F CA -1.345 56.620 58.000 -0.060 0.000 0.949 258 F CB 1.295 40.254 39.000 -0.068 0.000 1.322 258 F HN 0.357 nan 8.300 nan 0.000 0.461 259 S N 2.242 118.006 115.700 0.106 0.000 2.452 259 S HA 0.577 5.054 4.470 0.012 0.000 0.284 259 S C -1.073 173.580 174.600 0.089 0.000 1.171 259 S CA -0.488 57.719 58.200 0.013 0.000 1.064 259 S CB 0.432 63.640 63.200 0.014 0.000 0.967 259 S HN 0.725 nan 8.310 nan 0.000 0.484 260 L N 5.614 126.826 121.223 -0.018 0.000 2.272 260 L HA 0.620 4.967 4.340 0.012 0.000 0.289 260 L C -0.120 176.601 176.870 -0.248 0.000 1.032 260 L CA 0.228 55.023 54.840 -0.075 0.000 0.810 260 L CB 1.350 43.354 42.059 -0.093 0.000 1.205 260 L HN 0.625 nan 8.230 nan 0.000 0.422 261 S N 3.978 119.502 115.700 -0.292 0.000 2.475 261 S HA 0.562 5.039 4.470 0.012 0.000 0.298 261 S C -0.053 174.301 174.600 -0.410 0.000 1.119 261 S CA -0.423 57.636 58.200 -0.235 0.000 1.085 261 S CB 0.494 63.638 63.200 -0.093 0.000 1.028 261 S HN 0.475 nan 8.310 nan 0.000 0.489 262 F N 3.366 123.347 119.950 0.051 0.000 2.708 262 F HA 0.378 4.913 4.527 0.013 0.000 0.300 262 F C 0.339 176.163 175.800 0.041 0.000 1.118 262 F CA -0.617 57.422 58.000 0.065 0.000 1.307 262 F CB 0.201 39.255 39.000 0.090 0.000 0.986 262 F HN 0.404 nan 8.300 nan 0.000 0.522 263 L N 2.195 123.490 121.223 0.120 0.000 2.615 263 L HA -0.051 4.296 4.340 0.012 0.000 0.284 263 L C 0.895 177.815 176.870 0.084 0.000 1.237 263 L CA 0.583 55.473 54.840 0.082 0.000 0.905 263 L CB -0.093 41.990 42.059 0.039 0.000 1.149 263 L HN 0.460 nan 8.230 nan 0.000 0.499 264 N N 0.973 119.722 118.700 0.081 0.000 2.984 264 N HA -0.189 4.558 4.740 0.012 0.000 0.227 264 N C -0.021 175.540 175.510 0.086 0.000 0.903 264 N CA 1.183 54.275 53.050 0.070 0.000 0.995 264 N CB -1.325 37.189 38.487 0.045 0.000 1.065 264 N HN 0.637 nan 8.380 nan 0.000 0.585 265 S N 1.288 117.067 115.700 0.132 0.000 2.560 265 S HA 0.407 4.884 4.470 0.012 0.000 0.284 265 S C 0.891 175.613 174.600 0.204 0.000 1.327 265 S CA 0.166 58.451 58.200 0.142 0.000 1.055 265 S CB 0.579 63.905 63.200 0.210 0.000 0.868 265 S HN 0.275 nan 8.310 nan 0.000 0.506 266 M N 1.431 121.059 119.600 0.047 0.000 2.631 266 M HA 0.498 4.985 4.480 0.012 0.000 0.288 266 M C -1.029 174.978 176.300 -0.488 0.000 1.260 266 M CA -0.884 54.385 55.300 -0.053 0.000 0.842 266 M CB 1.868 34.449 32.600 -0.033 0.000 1.743 266 M HN 0.451 nan 8.290 nan 0.000 0.461 267 Q N 1.944 121.300 119.800 -0.741 0.000 2.368 267 Q HA 0.329 4.676 4.340 0.012 0.000 0.256 267 Q C -1.235 174.582 176.000 -0.306 0.000 0.980 267 Q CA -0.273 55.093 55.803 -0.728 0.000 0.887 267 Q CB 1.384 29.561 28.738 -0.935 0.000 1.221 267 Q HN 0.697 nan 8.270 nan 0.000 0.458 268 Q N 2.354 122.020 119.800 -0.223 0.000 2.299 268 Q HA 0.129 4.476 4.340 0.012 0.000 0.246 268 Q C 0.598 176.556 176.000 -0.071 0.000 0.935 268 Q CA -0.519 55.214 55.803 -0.117 0.000 0.887 268 Q CB 0.855 29.533 28.738 -0.100 0.000 1.223 268 Q HN 0.654 nan 8.270 nan 0.000 0.439 269 N N 0.193 118.869 118.700 -0.040 0.000 2.149 269 N HA -0.102 4.646 4.740 0.012 0.000 0.188 269 N C 0.344 175.849 175.510 -0.009 0.000 1.019 269 N CA 1.197 54.237 53.050 -0.016 0.000 0.857 269 N CB 0.176 38.658 38.487 -0.008 0.000 0.997 269 N HN 0.489 nan 8.380 nan 0.000 0.426 270 T N -1.363 113.181 114.554 -0.017 0.000 2.982 270 T HA 0.593 4.950 4.350 0.012 0.000 0.321 270 T C -0.511 174.177 174.700 -0.020 0.000 1.229 270 T CA -0.047 62.047 62.100 -0.010 0.000 1.044 270 T CB 1.494 70.360 68.868 -0.003 0.000 1.184 270 T HN 0.395 nan 8.240 nan 0.000 0.477 271 G N 1.525 110.316 108.800 -0.015 0.000 2.351 271 G HA2 0.601 4.568 3.960 0.012 0.000 0.279 271 G HA3 0.601 4.568 3.960 0.012 0.000 0.279 271 G C -1.466 173.425 174.900 -0.016 0.000 1.297 271 G CA -0.013 45.074 45.100 -0.021 0.000 0.886 271 G HN 1.216 nan 8.290 nan 0.000 0.493 272 A N -0.364 122.442 122.820 -0.023 0.000 2.350 272 A HA 0.742 5.070 4.320 0.012 0.000 0.324 272 A C -0.106 177.451 177.584 -0.044 0.000 1.118 272 A CA -0.710 51.319 52.037 -0.014 0.000 0.783 272 A CB 0.886 19.884 19.000 -0.002 0.000 1.236 272 A HN 0.685 nan 8.150 nan 0.000 0.457 273 N N 2.033 120.708 118.700 -0.041 0.000 2.365 273 N HA 0.046 4.793 4.740 0.012 0.000 0.265 273 N C -0.604 174.850 175.510 -0.094 0.000 1.288 273 N CA 0.891 53.878 53.050 -0.104 0.000 0.869 273 N CB 0.135 38.588 38.487 -0.057 0.000 1.071 273 N HN 0.723 nan 8.380 nan 0.000 0.480 274 N N 1.931 120.547 118.700 -0.140 0.000 2.406 274 N HA 0.349 5.096 4.740 0.012 0.000 0.283 274 N C -1.490 173.952 175.510 -0.112 0.000 1.074 274 N CA -0.516 52.477 53.050 -0.096 0.000 0.916 274 N CB 1.230 39.677 38.487 -0.066 0.000 1.639 274 N HN 0.311 nan 8.380 nan 0.000 0.485 275 I N 3.578 124.105 120.570 -0.072 0.000 2.337 275 I HA 0.155 4.332 4.170 0.012 0.000 0.291 275 I C 0.912 177.013 176.117 -0.027 0.000 1.046 275 I CA -0.401 60.870 61.300 -0.050 0.000 1.324 275 I CB 1.296 39.291 38.000 -0.008 0.000 1.409 275 I HN 0.455 nan 8.210 nan 0.000 0.494 276 V N 6.087 125.986 119.914 -0.026 0.000 2.725 276 V HA 0.230 4.357 4.120 0.012 0.000 0.247 276 V C 0.760 176.852 176.094 -0.003 0.000 1.058 276 V CA 0.974 63.264 62.300 -0.017 0.000 1.080 276 V CB 0.083 31.893 31.823 -0.021 0.000 0.713 276 V HN 0.845 nan 8.190 nan 0.000 0.465 277 A N -0.474 122.348 122.820 0.005 0.000 2.589 277 A HA 0.697 5.024 4.320 0.012 0.000 0.296 277 A C -0.386 177.207 177.584 0.015 0.000 1.062 277 A CA 0.193 52.236 52.037 0.009 0.000 0.686 277 A CB 1.619 20.623 19.000 0.007 0.000 1.282 277 A HN 0.240 nan 8.150 nan 0.000 0.404 278 T N -0.478 114.081 114.554 0.009 0.000 2.896 278 T HA 0.844 5.202 4.350 0.012 0.000 0.297 278 T C -0.893 173.803 174.700 -0.006 0.000 1.108 278 T CA -0.754 61.346 62.100 0.001 0.000 1.004 278 T CB 2.059 70.930 68.868 0.004 0.000 1.159 278 T HN 0.865 nan 8.240 nan 0.000 0.499 279 N N 0.276 118.964 118.700 -0.021 0.000 2.823 279 N HA 0.574 5.321 4.740 0.012 0.000 0.251 279 N C -1.950 173.533 175.510 -0.044 0.000 1.392 279 N CA -0.456 52.583 53.050 -0.018 0.000 0.864 279 N CB 2.627 41.108 38.487 -0.010 0.000 1.481 279 N HN 1.062 nan 8.380 nan 0.000 0.508 280 Q N -0.300 119.480 119.800 -0.033 0.000 2.633 280 Q HA 0.428 4.775 4.340 0.012 0.000 0.289 280 Q C -1.115 174.875 176.000 -0.017 0.000 0.940 280 Q CA -0.748 55.016 55.803 -0.065 0.000 0.785 280 Q CB 0.486 29.141 28.738 -0.139 0.000 1.467 280 Q HN 0.455 nan 8.270 nan 0.000 0.401 281 N N -0.607 118.073 118.700 -0.035 0.000 2.234 281 N HA 0.268 5.015 4.740 0.012 0.000 0.227 281 N C -0.288 175.191 175.510 -0.051 0.000 1.151 281 N CA 0.378 53.422 53.050 -0.009 0.000 0.865 281 N CB 0.973 39.452 38.487 -0.014 0.000 1.066 281 N HN 0.717 nan 8.380 nan 0.000 0.515 282 G N -0.160 108.604 108.800 -0.060 0.000 2.552 282 G HA2 0.622 4.589 3.960 0.012 0.000 0.324 282 G HA3 0.622 4.589 3.960 0.012 0.000 0.324 282 G C -1.439 173.328 174.900 -0.222 0.000 1.217 282 G CA -0.653 44.326 45.100 -0.202 0.000 0.989 282 G HN 0.307 nan 8.290 nan 0.000 0.490 283 Y N -2.211 117.882 120.300 -0.346 0.000 2.677 283 Y HA 0.586 5.143 4.550 0.012 0.000 0.334 283 Y C -0.121 175.374 175.900 -0.674 0.000 1.196 283 Y CA -1.801 55.864 58.100 -0.725 0.000 1.059 283 Y CB 0.703 38.944 38.460 -0.366 0.000 1.315 283 Y HN 0.845 nan 8.280 nan 0.000 0.455 284 K N 0.757 120.856 120.400 -0.502 0.000 2.132 284 K HA 0.630 4.957 4.320 0.012 0.000 0.240 284 K C -2.761 173.859 176.600 0.034 0.000 1.036 284 K CA -1.491 54.698 56.287 -0.164 0.000 0.888 284 K CB 0.264 32.715 32.500 -0.082 0.000 1.071 284 K HN 0.374 nan 8.250 nan 0.000 0.502 285 P HA 0.163 nan 4.420 nan 0.000 0.274 285 P C -0.707 176.610 177.300 0.028 0.000 1.237 285 P CA -0.412 62.712 63.100 0.040 0.000 0.793 285 P CB 0.977 32.697 31.700 0.033 0.000 0.977 286 G N 0.710 109.518 108.800 0.014 0.000 2.617 286 G HA2 0.383 4.350 3.960 0.012 0.000 0.306 286 G HA3 0.383 4.350 3.960 0.012 0.000 0.306 286 G C -1.294 173.714 174.900 0.179 0.000 1.360 286 G CA -0.457 44.689 45.100 0.077 0.000 0.983 286 G HN 0.291 nan 8.290 nan 0.000 0.496 287 D N 0.846 121.349 120.400 0.171 0.000 2.304 287 D HA 0.140 4.787 4.640 0.012 0.000 0.247 287 D C 0.298 176.720 176.300 0.203 0.000 1.089 287 D CA -0.298 53.806 54.000 0.174 0.000 0.910 287 D CB 2.504 43.355 40.800 0.085 0.000 1.199 287 D HN 0.221 nan 8.370 nan 0.000 0.426 288 L N 2.805 124.107 121.223 0.133 0.000 2.500 288 L HA -0.057 4.291 4.340 0.012 0.000 0.272 288 L C 0.703 177.500 176.870 -0.121 0.000 1.149 288 L CA 0.329 55.054 54.840 -0.192 0.000 0.897 288 L CB 0.631 42.605 42.059 -0.141 0.000 1.178 288 L HN 0.235 nan 8.230 nan 0.000 0.473 289 V N 2.991 122.801 119.914 -0.174 0.000 2.575 289 V HA 0.207 4.334 4.120 0.012 0.000 0.242 289 V C 0.794 176.828 176.094 -0.101 0.000 1.045 289 V CA 1.161 63.402 62.300 -0.098 0.000 1.065 289 V CB -0.042 31.730 31.823 -0.084 0.000 0.717 289 V HN 0.946 nan 8.190 nan 0.000 0.467 290 S N -0.549 115.067 115.700 -0.140 0.000 2.611 290 S HA 0.693 5.170 4.470 0.012 0.000 0.268 290 S C -1.280 173.264 174.600 -0.093 0.000 1.156 290 S CA -0.761 57.350 58.200 -0.148 0.000 0.817 290 S CB 1.918 65.015 63.200 -0.172 0.000 1.122 290 S HN 0.387 nan 8.310 nan 0.000 0.466 291 Y N -0.975 119.252 120.300 -0.121 0.000 2.609 291 Y HA 0.866 5.422 4.550 0.010 0.000 0.342 291 Y C -0.864 174.996 175.900 -0.068 0.000 1.058 291 Y CA -1.079 56.956 58.100 -0.109 0.000 1.055 291 Y CB 1.214 39.614 38.460 -0.099 0.000 1.292 291 Y HN 1.019 nan 8.280 nan 0.000 0.476 292 Q N 1.148 121.003 119.800 0.093 0.000 2.435 292 Q HA 0.667 5.014 4.340 0.012 0.000 0.282 292 Q C -2.082 173.965 176.000 0.077 0.000 1.020 292 Q CA -0.963 54.855 55.803 0.024 0.000 0.820 292 Q CB 2.970 31.697 28.738 -0.019 0.000 1.436 292 Q HN 0.835 nan 8.270 nan 0.000 0.395 293 I N 2.531 123.136 120.570 0.058 0.000 2.330 293 I HA 0.316 4.493 4.170 0.012 0.000 0.289 293 I C -0.345 175.800 176.117 0.046 0.000 1.001 293 I CA -0.868 60.465 61.300 0.055 0.000 1.193 293 I CB 1.264 39.299 38.000 0.058 0.000 1.345 293 I HN 0.545 nan 8.210 nan 0.000 0.461 294 N N 4.111 122.838 118.700 0.044 0.000 2.354 294 N HA 0.025 4.772 4.740 0.012 0.000 0.246 294 N C 0.900 176.442 175.510 0.052 0.000 1.285 294 N CA -0.168 52.906 53.050 0.041 0.000 0.925 294 N CB 0.380 38.889 38.487 0.037 0.000 1.174 294 N HN 0.601 nan 8.380 nan 0.000 0.478 295 N N -0.253 118.476 118.700 0.048 0.000 2.515 295 N HA -0.124 4.623 4.740 0.012 0.000 0.185 295 N C 0.107 175.653 175.510 0.059 0.000 1.109 295 N CA 0.549 53.633 53.050 0.055 0.000 0.903 295 N CB -0.108 38.406 38.487 0.045 0.000 0.969 295 N HN 0.509 nan 8.380 nan 0.000 0.450 296 D N -1.863 118.571 120.400 0.056 0.000 2.340 296 D HA 0.192 4.839 4.640 0.012 0.000 0.217 296 D C 1.205 177.541 176.300 0.060 0.000 1.081 296 D CA 0.180 54.215 54.000 0.058 0.000 0.842 296 D CB -0.442 40.391 40.800 0.055 0.000 0.934 296 D HN 0.269 nan 8.370 nan 0.000 0.511 297 G N 0.556 109.395 108.800 0.066 0.000 2.179 297 G HA2 -0.290 3.677 3.960 0.012 0.000 0.260 297 G HA3 -0.290 3.677 3.960 0.012 0.000 0.260 297 G C 0.509 175.436 174.900 0.046 0.000 0.977 297 G CA 0.496 45.635 45.100 0.065 0.000 0.641 297 G HN 0.775 nan 8.290 nan 0.000 0.533 298 T N -1.081 113.503 114.554 0.049 0.000 2.916 298 T HA 0.522 4.879 4.350 0.012 0.000 0.303 298 T C 0.205 174.928 174.700 0.039 0.000 1.025 298 T CA -0.005 62.122 62.100 0.045 0.000 1.142 298 T CB 2.385 71.281 68.868 0.048 0.000 0.947 298 T HN 0.872 nan 8.240 nan 0.000 0.544 299 V N 3.786 123.719 119.914 0.032 0.000 2.370 299 V HA 0.547 4.674 4.120 0.012 0.000 0.283 299 V C -0.102 176.020 176.094 0.046 0.000 1.023 299 V CA -0.765 61.555 62.300 0.034 0.000 0.857 299 V CB 1.428 33.251 31.823 0.001 0.000 0.985 299 V HN 0.897 nan 8.190 nan 0.000 0.443 300 V N 3.458 123.408 119.914 0.061 0.000 2.588 300 V HA 0.726 4.853 4.120 0.012 0.000 0.304 300 V C 0.575 176.708 176.094 0.064 0.000 1.042 300 V CA -0.480 61.857 62.300 0.063 0.000 0.877 300 V CB 2.082 33.933 31.823 0.048 0.000 0.996 300 V HN 0.937 nan 8.190 nan 0.000 0.425 301 G N 2.728 111.570 108.800 0.069 0.000 2.356 301 G HA2 0.461 4.428 3.960 0.012 0.000 0.298 301 G HA3 0.461 4.428 3.960 0.012 0.000 0.298 301 G C -0.518 174.293 174.900 -0.148 0.000 1.145 301 G CA -0.491 44.560 45.100 -0.082 0.000 0.850 301 G HN 0.608 nan 8.290 nan 0.000 0.487 302 N N 0.827 119.330 118.700 -0.329 0.000 2.417 302 N HA 0.391 5.138 4.740 0.012 0.000 0.274 302 N C -1.256 174.013 175.510 -0.403 0.000 0.987 302 N CA -0.234 52.687 53.050 -0.215 0.000 0.912 302 N CB 1.868 40.279 38.487 -0.126 0.000 1.177 302 N HN 0.433 nan 8.380 nan 0.000 0.490 303 Y N -0.397 119.876 120.300 -0.045 0.000 2.587 303 Y HA 0.182 4.738 4.550 0.010 0.000 0.337 303 Y C 1.764 177.631 175.900 -0.055 0.000 1.065 303 Y CA -0.924 57.148 58.100 -0.046 0.000 1.126 303 Y CB 1.231 39.653 38.460 -0.065 0.000 1.279 303 Y HN 0.500 nan 8.280 nan 0.000 0.489 304 S N -0.548 115.223 115.700 0.119 0.000 2.555 304 S HA -0.141 4.336 4.470 0.012 0.000 0.230 304 S C 0.758 175.373 174.600 0.025 0.000 0.978 304 S CA 1.006 59.235 58.200 0.049 0.000 0.934 304 S CB -0.617 62.611 63.200 0.048 0.000 0.766 304 S HN 0.773 nan 8.310 nan 0.000 0.533 305 N N 1.496 120.203 118.700 0.012 0.000 2.362 305 N HA 0.010 4.757 4.740 0.012 0.000 0.204 305 N C -0.216 175.235 175.510 -0.099 0.000 1.166 305 N CA 0.313 53.331 53.050 -0.053 0.000 0.831 305 N CB -0.673 37.759 38.487 -0.093 0.000 1.008 305 N HN 0.374 nan 8.380 nan 0.000 0.472 306 E N -1.375 118.790 120.200 -0.058 0.000 2.791 306 E HA -0.195 4.162 4.350 0.012 0.000 0.271 306 E C -0.782 175.752 176.600 -0.111 0.000 1.044 306 E CA 0.795 57.156 56.400 -0.064 0.000 0.814 306 E CB -1.828 27.839 29.700 -0.054 0.000 1.400 306 E HN 0.620 nan 8.360 nan 0.000 0.423 307 Q N -0.053 119.661 119.800 -0.143 0.000 2.378 307 Q HA 0.692 5.039 4.340 0.012 0.000 0.276 307 Q C -0.067 175.924 176.000 -0.015 0.000 1.083 307 Q CA -0.532 55.147 55.803 -0.207 0.000 0.856 307 Q CB 1.634 30.032 28.738 -0.567 0.000 1.383 307 Q HN 0.041 nan 8.270 nan 0.000 0.458 308 E N 0.439 120.632 120.200 -0.012 0.000 2.369 308 E HA 0.479 4.836 4.350 0.012 0.000 0.270 308 E C -1.149 175.501 176.600 0.084 0.000 0.909 308 E CA -0.570 55.896 56.400 0.110 0.000 0.775 308 E CB 2.068 31.798 29.700 0.050 0.000 1.270 308 E HN 0.222 nan 8.360 nan 0.000 0.445 309 Q N 0.490 120.400 119.800 0.183 0.000 2.285 309 Q HA 0.423 4.770 4.340 0.012 0.000 0.269 309 Q C -1.158 174.911 176.000 0.115 0.000 1.030 309 Q CA -0.921 54.951 55.803 0.115 0.000 0.788 309 Q CB 3.090 31.894 28.738 0.111 0.000 1.266 309 Q HN 0.378 nan 8.270 nan 0.000 0.438 310 V N 4.661 124.616 119.914 0.068 0.000 2.655 310 V HA 0.074 4.201 4.120 0.012 0.000 0.300 310 V C 0.450 176.578 176.094 0.055 0.000 1.044 310 V CA 0.680 63.015 62.300 0.058 0.000 1.095 310 V CB 0.381 32.230 31.823 0.044 0.000 0.952 310 V HN 0.794 nan 8.190 nan 0.000 0.485 311 L N 6.004 127.255 121.223 0.047 0.000 2.672 311 L HA 0.619 4.966 4.340 0.012 0.000 0.236 311 L C 0.864 177.743 176.870 0.015 0.000 1.092 311 L CA 0.629 55.487 54.840 0.030 0.000 0.887 311 L CB 0.293 42.362 42.059 0.017 0.000 1.168 311 L HN 0.853 nan 8.230 nan 0.000 0.502 312 G N -0.076 108.737 108.800 0.022 0.000 2.324 312 G HA2 0.255 4.222 3.960 0.012 0.000 0.293 312 G HA3 0.255 4.222 3.960 0.012 0.000 0.293 312 G C -2.146 172.776 174.900 0.035 0.000 1.297 312 G CA -0.525 44.591 45.100 0.026 0.000 0.853 312 G HN -0.115 nan 8.290 nan 0.000 0.535 313 Q N -0.036 119.791 119.800 0.045 0.000 2.263 313 Q HA 0.546 4.893 4.340 0.012 0.000 0.266 313 Q C -0.547 175.428 176.000 -0.042 0.000 1.002 313 Q CA -0.803 55.026 55.803 0.043 0.000 0.790 313 Q CB 1.601 30.414 28.738 0.126 0.000 1.272 313 Q HN 0.615 nan 8.270 nan 0.000 0.435 314 I N 2.927 123.466 120.570 -0.052 0.000 2.826 314 I HA -0.032 4.145 4.170 0.012 0.000 0.295 314 I C 0.229 176.267 176.117 -0.132 0.000 1.213 314 I CA 0.211 61.462 61.300 -0.081 0.000 1.436 314 I CB 0.649 38.657 38.000 0.013 0.000 1.348 314 I HN 0.390 nan 8.210 nan 0.000 0.570 315 V N 8.097 127.873 119.914 -0.229 0.000 2.539 315 V HA 0.476 4.603 4.120 0.012 0.000 0.292 315 V C -0.071 175.912 176.094 -0.185 0.000 1.045 315 V CA -0.501 61.620 62.300 -0.297 0.000 0.945 315 V CB 1.603 33.115 31.823 -0.517 0.000 0.993 315 V HN 0.479 nan 8.190 nan 0.000 0.464 316 L N 5.420 126.419 121.223 -0.374 0.000 2.330 316 L HA 0.879 5.226 4.340 0.012 0.000 0.271 316 L C -0.014 176.572 176.870 -0.474 0.000 1.013 316 L CA -0.666 53.855 54.840 -0.531 0.000 0.816 316 L CB 1.877 43.312 42.059 -1.040 0.000 1.287 316 L HN 0.743 nan 8.230 nan 0.000 0.435 317 A N 1.873 124.637 122.820 -0.093 0.000 2.401 317 A HA 0.738 5.065 4.320 0.012 0.000 0.310 317 A C -1.196 176.556 177.584 0.279 0.000 1.075 317 A CA -0.538 51.545 52.037 0.077 0.000 0.746 317 A CB 1.639 20.673 19.000 0.057 0.000 1.277 317 A HN 0.740 nan 8.150 nan 0.000 0.425 318 N N -0.407 118.336 118.700 0.073 0.000 2.262 318 N HA 0.797 5.544 4.740 0.012 0.000 0.295 318 N C -1.659 173.576 175.510 -0.458 0.000 1.161 318 N CA -0.264 52.803 53.050 0.028 0.000 0.767 318 N CB 1.307 39.802 38.487 0.013 0.000 1.499 318 N HN 0.442 nan 8.380 nan 0.000 0.476 319 F N 0.374 120.330 119.950 0.010 0.000 2.563 319 F HA 0.548 5.083 4.527 0.013 0.000 0.316 319 F C 1.140 176.912 175.800 -0.047 0.000 1.076 319 F CA -0.812 57.147 58.000 -0.068 0.000 0.921 319 F CB 1.770 40.681 39.000 -0.149 0.000 1.209 319 F HN 0.625 nan 8.300 nan 0.000 0.462 320 A N 1.366 124.254 122.820 0.114 0.000 1.969 320 A HA -0.109 4.218 4.320 0.012 0.000 0.218 320 A C 0.674 178.289 177.584 0.052 0.000 1.169 320 A CA 1.702 53.769 52.037 0.051 0.000 0.635 320 A CB -0.476 18.541 19.000 0.029 0.000 0.810 320 A HN 0.625 nan 8.150 nan 0.000 0.445 321 N N -0.597 118.144 118.700 0.069 0.000 2.609 321 N HA 0.205 4.952 4.740 0.012 0.000 0.268 321 N C -0.298 175.191 175.510 -0.034 0.000 1.106 321 N CA -0.505 52.554 53.050 0.016 0.000 0.823 321 N CB 0.501 38.987 38.487 -0.003 0.000 1.263 321 N HN 0.017 nan 8.380 nan 0.000 0.533 322 N N 1.251 119.930 118.700 -0.035 0.000 2.289 322 N HA -0.146 4.601 4.740 0.012 0.000 0.184 322 N C 1.112 176.481 175.510 -0.235 0.000 1.016 322 N CA 0.548 53.510 53.050 -0.148 0.000 0.872 322 N CB 0.110 38.573 38.487 -0.041 0.000 0.973 322 N HN 0.676 nan 8.380 nan 0.000 0.433 323 E N 0.777 120.897 120.200 -0.133 0.000 2.265 323 E HA -0.091 4.266 4.350 0.012 0.000 0.196 323 E C 1.431 177.982 176.600 -0.082 0.000 0.996 323 E CA 0.782 57.121 56.400 -0.102 0.000 0.832 323 E CB -0.263 29.407 29.700 -0.050 0.000 0.756 323 E HN 0.384 nan 8.360 nan 0.000 0.491 324 G N 0.571 109.313 108.800 -0.097 0.000 2.880 324 G HA2 0.071 4.038 3.960 0.012 0.000 0.209 324 G HA3 0.071 4.038 3.960 0.012 0.000 0.209 324 G C 0.811 175.657 174.900 -0.091 0.000 1.157 324 G CA -0.356 44.702 45.100 -0.070 0.000 0.779 324 G HN 0.087 nan 8.290 nan 0.000 0.539 325 L N 1.196 122.307 121.223 -0.186 0.000 2.461 325 L HA 0.419 4.766 4.340 0.012 0.000 0.272 325 L C 0.727 177.709 176.870 0.187 0.000 1.197 325 L CA -0.624 54.123 54.840 -0.154 0.000 0.836 325 L CB 1.057 42.863 42.059 -0.422 0.000 1.105 325 L HN 0.075 nan 8.230 nan 0.000 0.477 326 A N 2.676 125.626 122.820 0.216 0.000 2.276 326 A HA 0.355 4.682 4.320 0.012 0.000 0.300 326 A C 0.124 177.831 177.584 0.205 0.000 1.235 326 A CA -0.276 51.884 52.037 0.205 0.000 0.867 326 A CB 0.817 19.887 19.000 0.116 0.000 1.137 326 A HN 0.617 nan 8.150 nan 0.000 0.527 327 S N 1.384 117.104 115.700 0.033 0.000 2.531 327 S HA 0.151 4.628 4.470 0.012 0.000 0.279 327 S C 0.751 175.156 174.600 -0.325 0.000 1.305 327 S CA -0.317 57.578 58.200 -0.508 0.000 1.058 327 S CB 0.290 63.172 63.200 -0.530 0.000 0.899 327 S HN 0.648 nan 8.310 nan 0.000 0.493 328 Q N 3.001 122.550 119.800 -0.418 0.000 2.282 328 Q HA 0.256 4.603 4.340 0.012 0.000 0.206 328 Q C 1.060 176.874 176.000 -0.311 0.000 0.878 328 Q CA 0.498 56.124 55.803 -0.295 0.000 0.944 328 Q CB 0.180 28.718 28.738 -0.333 0.000 1.100 328 Q HN 1.024 nan 8.270 nan 0.000 0.509 329 G N 1.890 110.463 108.800 -0.379 0.000 2.758 329 G HA2 -0.174 3.793 3.960 0.012 0.000 0.686 329 G HA3 -0.174 3.793 3.960 0.012 0.000 0.686 329 G C -0.572 174.159 174.900 -0.283 0.000 1.389 329 G CA -0.376 44.549 45.100 -0.291 0.000 0.845 329 G HN 0.214 nan 8.290 nan 0.000 0.572 330 D N 0.288 120.570 120.400 -0.197 0.000 2.835 330 D HA -0.201 4.446 4.640 0.012 0.000 0.230 330 D C 1.273 177.499 176.300 -0.123 0.000 1.130 330 D CA 1.782 55.699 54.000 -0.138 0.000 0.738 330 D CB -1.302 39.418 40.800 -0.133 0.000 1.090 330 D HN 1.923 nan 8.370 nan 0.000 0.433 331 N N -2.525 116.087 118.700 -0.146 0.000 2.696 331 N HA -0.265 4.482 4.740 0.012 0.000 0.254 331 N C -0.361 175.111 175.510 -0.064 0.000 0.988 331 N CA 0.904 53.914 53.050 -0.067 0.000 0.775 331 N CB -1.630 36.979 38.487 0.204 0.000 0.933 331 N HN 0.299 nan 8.380 nan 0.000 0.539 332 V N -0.461 119.240 119.914 -0.355 0.000 2.547 332 V HA 0.679 4.806 4.120 0.012 0.000 0.299 332 V C -0.014 175.747 176.094 -0.554 0.000 1.040 332 V CA -0.636 61.532 62.300 -0.220 0.000 0.913 332 V CB 1.168 32.862 31.823 -0.215 0.000 0.992 332 V HN 0.362 nan 8.190 nan 0.000 0.449 333 W N 1.431 122.811 121.300 0.133 0.000 2.950 333 W HA 0.808 5.475 4.660 0.012 0.000 0.340 333 W C -0.278 176.398 176.519 0.261 0.000 1.139 333 W CA -0.583 56.821 57.345 0.098 0.000 1.188 333 W CB 2.044 31.460 29.460 -0.075 0.000 1.426 333 W HN 0.671 nan 8.180 nan 0.000 0.531 334 A N 1.294 124.364 122.820 0.417 0.000 2.365 334 A HA 0.889 5.216 4.320 0.012 0.000 0.318 334 A C -0.413 177.243 177.584 0.121 0.000 1.091 334 A CA -0.802 51.440 52.037 0.342 0.000 0.763 334 A CB 0.771 19.953 19.000 0.304 0.000 1.248 334 A HN 0.948 nan 8.150 nan 0.000 0.442 335 A N 1.403 124.293 122.820 0.117 0.000 2.498 335 A HA 0.557 4.884 4.320 0.012 0.000 0.239 335 A C 0.816 178.412 177.584 0.020 0.000 1.068 335 A CA 0.871 52.908 52.037 -0.000 0.000 0.766 335 A CB -0.356 18.759 19.000 0.193 0.000 1.003 335 A HN 1.899 nan 8.150 nan 0.000 0.497 336 T N -1.130 113.416 114.554 -0.013 0.000 2.831 336 T HA 0.404 4.761 4.350 0.012 0.000 0.287 336 T C 0.857 175.568 174.700 0.019 0.000 1.070 336 T CA 0.002 62.109 62.100 0.010 0.000 1.010 336 T CB 1.191 70.061 68.868 0.002 0.000 1.264 336 T HN 0.649 nan 8.240 nan 0.000 0.532 337 Q N 0.062 119.874 119.800 0.020 0.000 2.096 337 Q HA -0.134 4.213 4.340 0.012 0.000 0.204 337 Q C 2.272 178.281 176.000 0.015 0.000 0.982 337 Q CA 2.027 57.842 55.803 0.020 0.000 0.850 337 Q CB -0.755 27.993 28.738 0.017 0.000 0.901 337 Q HN 0.858 nan 8.270 nan 0.000 0.422 338 A N 0.388 123.211 122.820 0.006 0.000 2.015 338 A HA -0.152 4.175 4.320 0.012 0.000 0.219 338 A C 2.145 179.724 177.584 -0.009 0.000 1.163 338 A CA 1.673 53.709 52.037 -0.001 0.000 0.646 338 A CB -0.511 18.487 19.000 -0.005 0.000 0.806 338 A HN 0.604 nan 8.150 nan 0.000 0.448 339 S N -1.585 114.100 115.700 -0.025 0.000 2.446 339 S HA 0.407 4.884 4.470 0.012 0.000 0.225 339 S C 1.247 175.895 174.600 0.080 0.000 1.016 339 S CA 0.877 59.055 58.200 -0.037 0.000 0.943 339 S CB -0.791 62.276 63.200 -0.222 0.000 0.786 339 S HN 2.056 nan 8.310 nan 0.000 0.508 340 G N 0.881 109.728 108.800 0.078 0.000 2.795 340 G HA2 -0.072 3.895 3.960 0.012 0.000 0.664 340 G HA3 -0.072 3.895 3.960 0.012 0.000 0.664 340 G C -0.306 174.688 174.900 0.157 0.000 1.381 340 G CA -0.575 44.584 45.100 0.097 0.000 0.853 340 G HN 1.459 nan 8.290 nan 0.000 0.545 341 V N -1.030 118.932 119.914 0.080 0.000 2.811 341 V HA 0.728 4.855 4.120 0.012 0.000 0.302 341 V C 1.252 177.290 176.094 -0.093 0.000 1.063 341 V CA 0.212 62.541 62.300 0.048 0.000 1.088 341 V CB 0.862 32.693 31.823 0.015 0.000 0.982 341 V HN 2.529 nan 8.190 nan 0.000 0.485 342 A N 4.426 127.114 122.820 -0.220 0.000 2.488 342 A HA 0.544 4.871 4.320 0.012 0.000 0.249 342 A C -0.408 176.977 177.584 -0.332 0.000 1.083 342 A CA -0.169 51.445 52.037 -0.705 0.000 0.768 342 A CB -0.026 18.635 19.000 -0.565 0.000 1.017 342 A HN 1.124 nan 8.150 nan 0.000 0.496 343 L N 3.826 124.847 121.223 -0.336 0.000 2.287 343 L HA 0.553 4.900 4.340 0.012 0.000 0.287 343 L C -0.475 176.410 176.870 0.025 0.000 1.022 343 L CA -0.063 54.714 54.840 -0.104 0.000 0.814 343 L CB 0.980 42.987 42.059 -0.087 0.000 1.217 343 L HN 0.643 nan 8.230 nan 0.000 0.420 344 L N 4.455 125.729 121.223 0.085 0.000 2.344 344 L HA 0.940 5.287 4.340 0.012 0.000 0.272 344 L C 0.563 177.576 176.870 0.238 0.000 1.035 344 L CA -0.389 54.527 54.840 0.127 0.000 0.807 344 L CB 1.543 43.657 42.059 0.092 0.000 1.237 344 L HN 0.767 nan 8.230 nan 0.000 0.442 345 G N 0.052 108.941 108.800 0.148 0.000 2.570 345 G HA2 0.582 4.549 3.960 0.012 0.000 0.310 345 G HA3 0.582 4.549 3.960 0.012 0.000 0.310 345 G C -1.312 173.549 174.900 -0.064 0.000 1.266 345 G CA -0.121 45.109 45.100 0.217 0.000 0.825 345 G HN 0.561 nan 8.290 nan 0.000 0.483 346 T N -2.216 112.368 114.554 0.050 0.000 2.893 346 T HA 0.740 5.097 4.350 0.012 0.000 0.291 346 T C 0.284 174.996 174.700 0.019 0.000 1.028 346 T CA 0.256 62.343 62.100 -0.023 0.000 0.995 346 T CB 1.573 70.499 68.868 0.096 0.000 1.051 346 T HN 1.907 nan 8.240 nan 0.000 0.470 347 A N 0.810 123.613 122.820 -0.028 0.000 2.566 347 A HA 0.487 4.814 4.320 0.012 0.000 0.245 347 A C 1.672 179.313 177.584 0.096 0.000 1.056 347 A CA 0.543 52.612 52.037 0.053 0.000 0.757 347 A CB -1.431 17.591 19.000 0.037 0.000 0.979 347 A HN 2.502 nan 8.150 nan 0.000 0.508 348 G N 1.664 110.537 108.800 0.122 0.000 2.143 348 G HA2 -0.125 3.842 3.960 0.012 0.000 0.249 348 G HA3 -0.125 3.842 3.960 0.012 0.000 0.249 348 G C 0.235 175.191 174.900 0.093 0.000 0.981 348 G CA 0.399 45.554 45.100 0.092 0.000 0.665 348 G HN 1.417 nan 8.290 nan 0.000 0.528 349 S N -0.998 114.782 115.700 0.134 0.000 2.570 349 S HA 0.810 5.287 4.470 0.012 0.000 0.286 349 S C 1.143 175.822 174.600 0.133 0.000 1.099 349 S CA 0.521 58.791 58.200 0.116 0.000 0.913 349 S CB 1.827 65.097 63.200 0.117 0.000 1.085 349 S HN 2.020 nan 8.310 nan 0.000 0.480 350 G N 3.211 112.050 108.800 0.064 0.000 2.665 350 G HA2 -0.412 3.555 3.960 0.012 0.000 0.326 350 G HA3 -0.412 3.555 3.960 0.012 0.000 0.326 350 G C 0.869 175.725 174.900 -0.074 0.000 1.231 350 G CA 1.105 46.212 45.100 0.011 0.000 0.992 350 G HN 0.686 nan 8.290 nan 0.000 0.549 351 N N 0.421 118.986 118.700 -0.225 0.000 2.453 351 N HA 0.118 4.865 4.740 0.012 0.000 0.183 351 N C 0.213 175.366 175.510 -0.596 0.000 1.041 351 N CA 0.748 53.480 53.050 -0.530 0.000 0.900 351 N CB -0.176 37.768 38.487 -0.905 0.000 0.961 351 N HN 0.341 nan 8.380 nan 0.000 0.443 352 F N -0.310 119.631 119.950 -0.015 0.000 2.467 352 F HA 0.522 5.053 4.527 0.006 0.000 0.336 352 F C 1.197 176.986 175.800 -0.017 0.000 1.123 352 F CA -1.232 56.755 58.000 -0.023 0.000 0.964 352 F CB 1.262 40.251 39.000 -0.018 0.000 1.136 352 F HN -0.202 nan 8.300 nan 0.000 0.447 353 G N 2.432 111.315 108.800 0.138 0.000 2.594 353 G HA2 0.198 4.165 3.960 0.012 0.000 0.243 353 G HA3 0.198 4.165 3.960 0.012 0.000 0.243 353 G C -0.210 174.744 174.900 0.090 0.000 1.229 353 G CA -0.735 44.414 45.100 0.082 0.000 0.843 353 G HN 0.581 nan 8.290 nan 0.000 0.578 354 K N -0.310 120.128 120.400 0.064 0.000 2.397 354 K HA 0.066 4.394 4.320 0.012 0.000 0.265 354 K C 0.673 177.304 176.600 0.052 0.000 0.982 354 K CA -0.036 56.285 56.287 0.058 0.000 0.931 354 K CB 0.473 33.000 32.500 0.046 0.000 0.943 354 K HN 0.272 nan 8.250 nan 0.000 0.501 355 L N 1.639 122.899 121.223 0.062 0.000 2.499 355 L HA -0.083 4.264 4.340 0.012 0.000 0.281 355 L C 2.154 179.060 176.870 0.060 0.000 1.234 355 L CA 0.033 54.918 54.840 0.076 0.000 0.839 355 L CB 0.153 42.283 42.059 0.118 0.000 1.104 355 L HN 0.897 nan 8.230 nan 0.000 0.500 356 T N -1.847 112.742 114.554 0.059 0.000 2.833 356 T HA -0.169 4.188 4.350 0.012 0.000 0.269 356 T C 1.154 175.878 174.700 0.041 0.000 1.054 356 T CA 1.842 63.968 62.100 0.042 0.000 1.135 356 T CB -0.062 68.829 68.868 0.039 0.000 0.869 356 T HN 0.768 nan 8.240 nan 0.000 0.466 357 N N 0.011 118.742 118.700 0.051 0.000 2.128 357 N HA 0.314 5.061 4.740 0.012 0.000 0.276 357 N C 0.665 176.202 175.510 0.045 0.000 1.008 357 N CA 1.232 54.306 53.050 0.041 0.000 0.762 357 N CB 0.946 39.452 38.487 0.032 0.000 1.811 357 N HN 0.738 nan 8.380 nan 0.000 0.722 358 G N 0.281 109.118 108.800 0.063 0.000 2.548 358 G HA2 0.442 4.409 3.960 0.012 0.000 0.208 358 G HA3 0.442 4.409 3.960 0.012 0.000 0.208 358 G C -1.044 173.882 174.900 0.043 0.000 1.308 358 G CA -0.041 45.096 45.100 0.060 0.000 0.924 358 G HN 1.113 nan 8.290 nan 0.000 0.540 359 A N -1.601 121.234 122.820 0.025 0.000 2.604 359 A HA 0.918 5.245 4.320 0.012 0.000 0.295 359 A C -1.440 176.117 177.584 -0.045 0.000 1.067 359 A CA 0.378 52.413 52.037 -0.003 0.000 0.683 359 A CB 1.910 20.918 19.000 0.014 0.000 1.281 359 A HN 2.434 nan 8.150 nan 0.000 0.407 360 L N 0.456 121.625 121.223 -0.090 0.000 2.436 360 L HA 0.916 5.263 4.340 0.012 0.000 0.268 360 L C -0.821 175.911 176.870 -0.230 0.000 0.974 360 L CA -0.085 54.663 54.840 -0.154 0.000 0.826 360 L CB 1.997 43.993 42.059 -0.105 0.000 1.291 360 L HN 0.843 nan 8.230 nan 0.000 0.406 361 E N 3.431 123.378 120.200 -0.421 0.000 2.278 361 E HA 0.774 5.131 4.350 0.012 0.000 0.272 361 E C -1.178 175.114 176.600 -0.513 0.000 0.890 361 E CA -0.452 55.654 56.400 -0.490 0.000 0.770 361 E CB 1.977 31.256 29.700 -0.702 0.000 1.212 361 E HN 0.926 nan 8.360 nan 0.000 0.415 362 A N 2.789 125.451 122.820 -0.264 0.000 2.407 362 A HA 0.482 4.809 4.320 0.012 0.000 0.248 362 A C 0.386 177.910 177.584 -0.099 0.000 1.082 362 A CA 0.112 52.051 52.037 -0.165 0.000 0.785 362 A CB 0.224 19.168 19.000 -0.093 0.000 1.020 362 A HN 0.749 nan 8.150 nan 0.000 0.489 363 S N 0.000 115.691 115.700 -0.015 0.000 2.498 363 S HA 0.000 4.477 4.470 0.012 0.000 0.327 363 S CA 0.000 58.261 58.200 0.102 0.000 1.107 363 S CB 0.000 63.253 63.200 0.089 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517