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 1nmu_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDKELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAQTNSSS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.585 176.600 -0.026 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 4 E N -0.067 120.121 120.200 -0.019 0.000 2.360 4 E HA 0.582 4.933 4.350 0.001 0.000 0.253 4 E C 0.874 177.470 176.600 -0.007 0.000 1.189 4 E CA 0.272 56.664 56.400 -0.013 0.000 1.252 4 E CB 0.363 30.056 29.700 -0.012 0.000 1.408 4 E HN 1.871 nan 8.360 nan 0.000 0.464 5 G N 0.494 109.291 108.800 -0.005 0.000 3.894 5 G HA2 0.279 4.239 3.960 0.001 0.000 0.179 5 G HA3 0.279 4.239 3.960 0.001 0.000 0.179 5 G C 0.313 175.216 174.900 0.005 0.000 1.083 5 G CA 0.286 45.386 45.100 -0.001 0.000 0.841 5 G HN 0.614 nan 8.290 nan 0.000 0.598 6 K N -0.339 120.062 120.400 0.001 0.000 2.507 6 K HA 0.827 5.148 4.320 0.001 0.000 0.284 6 K C -1.418 175.168 176.600 -0.023 0.000 1.038 6 K CA -0.907 55.380 56.287 0.001 0.000 0.903 6 K CB 0.936 33.431 32.500 -0.008 0.000 1.531 6 K HN -0.007 nan 8.250 nan 0.000 0.430 7 L N 0.764 121.953 121.223 -0.056 0.000 2.385 7 L HA 0.665 5.006 4.340 0.001 0.000 0.273 7 L C -1.107 175.699 176.870 -0.107 0.000 0.990 7 L CA -1.358 53.414 54.840 -0.113 0.000 0.821 7 L CB 2.290 44.208 42.059 -0.236 0.000 1.279 7 L HN 0.370 nan 8.230 nan 0.000 0.412 8 V N 4.567 124.430 119.914 -0.084 0.000 2.417 8 V HA 0.502 4.623 4.120 0.001 0.000 0.291 8 V C -0.069 176.013 176.094 -0.020 0.000 1.024 8 V CA -0.318 61.960 62.300 -0.037 0.000 0.861 8 V CB 2.001 33.804 31.823 -0.034 0.000 0.985 8 V HN 0.500 nan 8.190 nan 0.000 0.436 9 I N 3.641 124.260 120.570 0.081 0.000 2.474 9 I HA 0.459 4.630 4.170 0.001 0.000 0.294 9 I C -1.188 175.183 176.117 0.422 0.000 1.005 9 I CA -0.461 60.955 61.300 0.193 0.000 1.113 9 I CB 2.219 40.325 38.000 0.176 0.000 1.289 9 I HN 0.509 nan 8.210 nan 0.000 0.436 10 W N 7.277 128.658 121.300 0.135 0.000 2.417 10 W HA 0.674 5.335 4.660 0.001 0.000 0.315 10 W C -0.476 176.169 176.519 0.210 0.000 1.045 10 W CA -0.907 56.507 57.345 0.116 0.000 1.221 10 W CB 1.301 30.808 29.460 0.079 0.000 1.309 10 W HN 0.188 nan 8.180 nan 0.000 0.453 11 I N 3.440 124.190 120.570 0.300 0.000 2.802 11 I HA 0.307 4.478 4.170 0.001 0.000 0.298 11 I C -0.188 176.027 176.117 0.162 0.000 1.176 11 I CA -0.924 60.519 61.300 0.237 0.000 1.025 11 I CB 1.717 39.720 38.000 0.005 0.000 1.243 11 I HN 0.232 nan 8.210 nan 0.000 0.424 12 N N 3.420 122.212 118.700 0.153 0.000 2.395 12 N HA 0.108 4.848 4.740 0.001 0.000 0.246 12 N C 1.087 176.591 175.510 -0.009 0.000 1.246 12 N CA 1.256 54.342 53.050 0.061 0.000 0.879 12 N CB 1.313 39.713 38.487 -0.145 0.000 1.098 12 N HN 0.751 nan 8.380 nan 0.000 0.444 13 G N 0.912 109.688 108.800 -0.040 0.000 2.625 13 G HA2 -0.208 3.753 3.960 0.001 0.000 0.214 13 G HA3 -0.208 3.753 3.960 0.001 0.000 0.214 13 G C 0.532 175.383 174.900 -0.082 0.000 1.132 13 G CA 0.856 45.902 45.100 -0.091 0.000 0.782 13 G HN 0.823 nan 8.290 nan 0.000 0.538 14 D N -0.860 119.408 120.400 -0.220 0.000 2.369 14 D HA 0.107 4.748 4.640 0.001 0.000 0.211 14 D C 0.916 177.078 176.300 -0.230 0.000 1.077 14 D CA 0.025 53.851 54.000 -0.290 0.000 0.842 14 D CB 0.324 40.781 40.800 -0.572 0.000 0.947 14 D HN -0.014 nan 8.370 nan 0.000 0.509 15 K N 0.199 120.492 120.400 -0.179 0.000 2.240 15 K HA 0.556 4.877 4.320 0.001 0.000 0.237 15 K C 0.824 177.329 176.600 -0.157 0.000 1.027 15 K CA -0.764 55.446 56.287 -0.128 0.000 0.937 15 K CB 0.645 33.064 32.500 -0.135 0.000 1.171 15 K HN 0.022 nan 8.250 nan 0.000 0.479 16 G N 1.793 110.506 108.800 -0.145 0.000 3.101 16 G HA2 0.128 4.089 3.960 0.001 0.000 0.272 16 G HA3 0.128 4.089 3.960 0.001 0.000 0.272 16 G C 0.741 175.522 174.900 -0.198 0.000 0.801 16 G CA -0.176 44.792 45.100 -0.220 0.000 1.978 16 G HN 0.568 nan 8.290 nan 0.000 0.591 17 Y N -0.049 120.184 120.300 -0.110 0.000 2.293 17 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 17 Y C 2.124 178.003 175.900 -0.035 0.000 1.137 17 Y CA 0.763 58.811 58.100 -0.087 0.000 1.202 17 Y CB -0.452 37.970 38.460 -0.063 0.000 0.990 17 Y HN 0.273 nan 8.280 nan 0.000 0.537 18 N N 1.003 119.626 118.700 -0.128 0.000 2.188 18 N HA -0.086 4.655 4.740 0.001 0.000 0.184 18 N C 2.135 177.643 175.510 -0.003 0.000 1.018 18 N CA 1.412 54.458 53.050 -0.006 0.000 0.858 18 N CB -0.827 37.603 38.487 -0.096 0.000 0.989 18 N HN 0.612 nan 8.380 nan 0.000 0.426 19 G N 1.234 110.002 108.800 -0.054 0.000 2.408 19 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 19 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 19 G C 1.578 176.493 174.900 0.026 0.000 1.150 19 G CA 0.360 45.452 45.100 -0.012 0.000 0.776 19 G HN 0.244 nan 8.290 nan 0.000 0.542 20 L N 1.277 122.511 121.223 0.018 0.000 2.141 20 L HA 0.242 4.583 4.340 0.001 0.000 0.209 20 L C 2.987 179.930 176.870 0.123 0.000 1.094 20 L CA 1.874 56.749 54.840 0.058 0.000 0.763 20 L CB -0.568 41.473 42.059 -0.029 0.000 0.908 20 L HN 0.215 nan 8.230 nan 0.000 0.437 21 A N -0.851 122.030 122.820 0.101 0.000 1.933 21 A HA -0.223 4.098 4.320 0.001 0.000 0.218 21 A C 2.186 179.837 177.584 0.113 0.000 1.175 21 A CA 1.766 53.865 52.037 0.103 0.000 0.628 21 A CB -0.570 18.496 19.000 0.109 0.000 0.814 21 A HN 0.592 nan 8.150 nan 0.000 0.444 22 E N -0.406 119.856 120.200 0.104 0.000 2.058 22 E HA -0.144 4.206 4.350 0.001 0.000 0.194 22 E C 1.952 178.647 176.600 0.159 0.000 0.997 22 E CA 1.442 57.906 56.400 0.107 0.000 0.801 22 E CB -0.267 29.480 29.700 0.080 0.000 0.746 22 E HN 0.396 nan 8.360 nan 0.000 0.450 23 V N 0.688 120.716 119.914 0.190 0.000 2.469 23 V HA -0.208 3.913 4.120 0.001 0.000 0.251 23 V C 2.239 178.603 176.094 0.449 0.000 1.064 23 V CA 1.871 64.343 62.300 0.286 0.000 1.066 23 V CB -0.825 31.143 31.823 0.241 0.000 0.667 23 V HN 0.404 nan 8.190 nan 0.000 0.461 24 G N -0.478 108.523 108.800 0.335 0.000 2.394 24 G HA2 -0.163 3.798 3.960 0.001 0.000 0.215 24 G HA3 -0.163 3.798 3.960 0.001 0.000 0.215 24 G C 1.660 176.679 174.900 0.197 0.000 1.165 24 G CA 0.317 45.535 45.100 0.197 0.000 0.784 24 G HN 0.343 nan 8.290 nan 0.000 0.535 25 K N 0.673 121.169 120.400 0.160 0.000 2.097 25 K HA -0.051 4.270 4.320 0.001 0.000 0.206 25 K C 2.282 178.972 176.600 0.149 0.000 1.049 25 K CA 1.119 57.482 56.287 0.125 0.000 0.933 25 K CB -0.292 32.267 32.500 0.098 0.000 0.717 25 K HN 0.400 nan 8.250 nan 0.000 0.442 26 K N 0.009 120.533 120.400 0.207 0.000 2.097 26 K HA -0.128 4.192 4.320 0.001 0.000 0.205 26 K C 2.114 178.868 176.600 0.257 0.000 1.050 26 K CA 0.877 57.303 56.287 0.232 0.000 0.938 26 K CB -0.224 32.446 32.500 0.284 0.000 0.718 26 K HN -0.027 nan 8.250 nan 0.000 0.442 27 F N 2.403 122.405 119.950 0.086 0.000 2.126 27 F HA -0.192 4.336 4.527 0.001 0.000 0.299 27 F C 2.164 177.888 175.800 -0.127 0.000 1.096 27 F CA 1.956 59.825 58.000 -0.219 0.000 1.255 27 F CB -0.247 38.658 39.000 -0.159 0.000 0.997 27 F HN 0.196 nan 8.300 nan 0.000 0.479 28 E N 0.277 120.494 120.200 0.028 0.000 2.023 28 E HA -0.269 4.082 4.350 0.001 0.000 0.196 28 E C 2.316 178.857 176.600 -0.098 0.000 1.003 28 E CA 1.648 58.013 56.400 -0.059 0.000 0.809 28 E CB -0.153 29.561 29.700 0.024 0.000 0.755 28 E HN 0.365 nan 8.360 nan 0.000 0.449 29 K N 0.129 120.515 120.400 -0.022 0.000 2.059 29 K HA -0.216 4.105 4.320 0.001 0.000 0.212 29 K C 1.724 178.297 176.600 -0.044 0.000 1.050 29 K CA 1.985 58.265 56.287 -0.013 0.000 0.927 29 K CB -0.148 32.373 32.500 0.034 0.000 0.714 29 K HN 0.180 nan 8.250 nan 0.000 0.447 30 D N -1.248 119.115 120.400 -0.062 0.000 2.277 30 D HA -0.075 4.566 4.640 0.001 0.000 0.208 30 D C 1.611 177.796 176.300 -0.192 0.000 0.962 30 D CA 1.315 55.274 54.000 -0.067 0.000 0.865 30 D CB 0.242 41.084 40.800 0.071 0.000 0.939 30 D HN 0.387 nan 8.370 nan 0.000 0.510 31 T N -5.405 108.935 114.554 -0.356 0.000 2.954 31 T HA 0.373 4.724 4.350 0.001 0.000 0.252 31 T C 1.795 176.350 174.700 -0.242 0.000 0.983 31 T CA 0.424 62.288 62.100 -0.392 0.000 0.941 31 T CB 0.778 69.158 68.868 -0.812 0.000 1.141 31 T HN 0.112 nan 8.240 nan 0.000 0.500 32 G N 1.929 110.614 108.800 -0.192 0.000 2.179 32 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 32 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 32 G C 0.042 174.889 174.900 -0.088 0.000 0.977 32 G CA 0.147 45.184 45.100 -0.106 0.000 0.641 32 G HN 0.677 nan 8.290 nan 0.000 0.533 33 I N 1.574 122.066 120.570 -0.130 0.000 2.337 33 I HA 0.255 4.426 4.170 0.001 0.000 0.291 33 I C 0.839 176.971 176.117 0.025 0.000 1.046 33 I CA -0.429 60.849 61.300 -0.036 0.000 1.324 33 I CB 1.153 39.163 38.000 0.017 0.000 1.409 33 I HN 0.111 nan 8.210 nan 0.000 0.494 34 K N 5.656 126.066 120.400 0.017 0.000 2.295 34 K HA 0.442 4.762 4.320 0.001 0.000 0.270 34 K C -1.067 175.538 176.600 0.009 0.000 1.011 34 K CA -0.299 55.999 56.287 0.018 0.000 0.953 34 K CB 0.952 33.454 32.500 0.004 0.000 0.956 34 K HN 0.406 nan 8.250 nan 0.000 0.477 35 V N 3.002 122.909 119.914 -0.012 0.000 2.588 35 V HA 0.309 4.430 4.120 0.001 0.000 0.304 35 V C -0.813 175.247 176.094 -0.057 0.000 1.042 35 V CA -0.795 61.449 62.300 -0.094 0.000 0.877 35 V CB 2.104 33.792 31.823 -0.224 0.000 0.996 35 V HN 0.899 nan 8.190 nan 0.000 0.425 36 T N 3.876 118.400 114.554 -0.050 0.000 2.824 36 T HA 0.613 4.963 4.350 0.001 0.000 0.282 36 T C -0.584 174.129 174.700 0.021 0.000 0.993 36 T CA -0.435 61.663 62.100 -0.003 0.000 0.967 36 T CB 1.781 70.656 68.868 0.013 0.000 0.960 36 T HN 0.345 nan 8.240 nan 0.000 0.441 37 V N 3.995 123.934 119.914 0.042 0.000 2.417 37 V HA 0.506 4.627 4.120 0.001 0.000 0.291 37 V C -0.207 175.916 176.094 0.048 0.000 1.024 37 V CA -0.800 61.544 62.300 0.074 0.000 0.861 37 V CB 1.551 33.426 31.823 0.087 0.000 0.985 37 V HN 0.775 nan 8.190 nan 0.000 0.436 38 E N 2.943 123.178 120.200 0.058 0.000 2.277 38 E HA 0.489 4.840 4.350 0.001 0.000 0.266 38 E C -0.975 175.501 176.600 -0.206 0.000 0.901 38 E CA -0.685 55.631 56.400 -0.141 0.000 0.782 38 E CB 2.340 31.945 29.700 -0.158 0.000 1.228 38 E HN 0.986 nan 8.360 nan 0.000 0.424 39 H N -1.643 117.186 119.070 -0.403 0.000 2.379 39 H HA 0.362 4.919 4.556 0.001 0.000 0.229 39 H C -2.469 172.624 175.328 -0.391 0.000 1.423 39 H CA -1.900 53.913 56.048 -0.392 0.000 1.375 39 H CB -0.129 29.312 29.762 -0.535 0.000 1.592 39 H HN 0.094 nan 8.280 nan 0.000 0.507 40 P HA 0.026 nan 4.420 nan 0.000 0.271 40 P C -0.068 177.039 177.300 -0.321 0.000 1.216 40 P CA -0.082 62.691 63.100 -0.545 0.000 0.776 40 P CB 1.423 32.577 31.700 -0.910 0.000 0.881 41 D N 2.378 122.639 120.400 -0.232 0.000 2.414 41 D HA -0.008 4.632 4.640 0.001 0.000 0.242 41 D C 0.278 176.497 176.300 -0.136 0.000 1.129 41 D CA 0.212 54.133 54.000 -0.132 0.000 0.885 41 D CB 0.192 40.932 40.800 -0.100 0.000 1.198 41 D HN 0.304 nan 8.370 nan 0.000 0.437 42 K N 1.801 122.151 120.400 -0.082 0.000 3.035 42 K HA -0.231 4.089 4.320 0.001 0.000 0.262 42 K C 1.143 177.653 176.600 -0.149 0.000 1.024 42 K CA 0.633 56.862 56.287 -0.097 0.000 0.748 42 K CB -1.864 30.598 32.500 -0.063 0.000 1.247 42 K HN 0.490 nan 8.250 nan 0.000 0.482 43 L N -0.140 120.980 121.223 -0.171 0.000 2.127 43 L HA -0.186 4.155 4.340 0.001 0.000 0.211 43 L C 2.432 179.260 176.870 -0.070 0.000 1.089 43 L CA 2.087 56.844 54.840 -0.138 0.000 0.757 43 L CB -0.486 41.521 42.059 -0.087 0.000 0.899 43 L HN 0.328 nan 8.230 nan 0.000 0.434 44 E N 1.097 121.043 120.200 -0.424 0.000 2.153 44 E HA -0.273 4.078 4.350 0.001 0.000 0.194 44 E C 1.671 178.190 176.600 -0.134 0.000 0.988 44 E CA 1.968 58.035 56.400 -0.554 0.000 0.811 44 E CB -0.559 28.240 29.700 -1.501 0.000 0.746 44 E HN 0.833 nan 8.360 nan 0.000 0.466 45 E N 0.669 120.809 120.200 -0.100 0.000 2.190 45 E HA 0.022 4.372 4.350 0.001 0.000 0.191 45 E C 2.082 178.712 176.600 0.051 0.000 0.978 45 E CA 0.379 56.790 56.400 0.019 0.000 0.839 45 E CB 0.095 29.810 29.700 0.026 0.000 0.787 45 E HN 0.249 nan 8.360 nan 0.000 0.473 46 K N 0.481 120.919 120.400 0.064 0.000 2.103 46 K HA -0.097 4.224 4.320 0.001 0.000 0.204 46 K C 1.899 178.600 176.600 0.168 0.000 1.052 46 K CA 0.785 57.141 56.287 0.116 0.000 0.945 46 K CB -0.166 32.410 32.500 0.127 0.000 0.722 46 K HN 0.026 nan 8.250 nan 0.000 0.443 47 F N 2.738 122.736 119.950 0.080 0.000 2.065 47 F HA -0.167 4.361 4.527 0.001 0.000 0.298 47 F C -1.206 174.426 175.800 -0.280 0.000 1.112 47 F CA 1.282 59.194 58.000 -0.146 0.000 1.212 47 F CB -1.036 37.745 39.000 -0.365 0.000 0.975 47 F HN -0.029 nan 8.300 nan 0.000 0.476 48 P HA -0.183 nan 4.420 nan 0.000 0.218 48 P C 1.282 178.407 177.300 -0.292 0.000 1.148 48 P CA 2.010 64.904 63.100 -0.343 0.000 0.822 48 P CB -0.175 31.529 31.700 0.005 0.000 0.784 49 Q N -0.912 118.777 119.800 -0.185 0.000 2.020 49 Q HA -0.075 4.265 4.340 0.001 0.000 0.198 49 Q C 2.169 178.059 176.000 -0.183 0.000 0.974 49 Q CA 1.165 56.887 55.803 -0.136 0.000 0.829 49 Q CB -1.072 27.628 28.738 -0.064 0.000 0.894 49 Q HN 0.099 nan 8.270 nan 0.000 0.433 50 V N 0.473 120.265 119.914 -0.204 0.000 2.951 50 V HA -0.009 4.112 4.120 0.001 0.000 0.255 50 V C 1.817 177.694 176.094 -0.362 0.000 1.088 50 V CA 1.324 63.496 62.300 -0.213 0.000 1.109 50 V CB -0.134 31.622 31.823 -0.110 0.000 0.724 50 V HN 0.373 nan 8.190 nan 0.000 0.471 51 A N -0.147 122.305 122.820 -0.613 0.000 2.016 51 A HA 0.209 4.529 4.320 0.001 0.000 0.217 51 A C 2.236 179.546 177.584 -0.457 0.000 1.162 51 A CA 1.246 52.839 52.037 -0.741 0.000 0.662 51 A CB -0.584 17.482 19.000 -1.556 0.000 0.812 51 A HN 0.738 nan 8.150 nan 0.000 0.450 52 A N -0.260 122.335 122.820 -0.374 0.000 2.248 52 A HA 0.266 4.587 4.320 0.001 0.000 0.210 52 A C 1.470 178.950 177.584 -0.172 0.000 1.174 52 A CA 1.611 53.509 52.037 -0.232 0.000 0.750 52 A CB -0.848 18.044 19.000 -0.181 0.000 0.780 52 A HN 0.690 nan 8.150 nan 0.000 0.478 53 T N -5.308 109.134 114.554 -0.185 0.000 2.598 53 T HA 0.526 4.877 4.350 0.001 0.000 0.254 53 T C 0.752 175.370 174.700 -0.136 0.000 0.889 53 T CA 0.113 62.133 62.100 -0.135 0.000 1.091 53 T CB 0.944 69.744 68.868 -0.113 0.000 1.437 53 T HN 0.389 nan 8.240 nan 0.000 0.542 54 G N 0.574 109.311 108.800 -0.106 0.000 3.581 54 G HA2 0.489 4.450 3.960 0.001 0.000 0.255 54 G HA3 0.489 4.450 3.960 0.001 0.000 0.255 54 G C -0.562 174.275 174.900 -0.105 0.000 1.121 54 G CA -0.075 44.967 45.100 -0.096 0.000 1.739 54 G HN 0.910 nan 8.290 nan 0.000 0.646 55 D N -1.201 119.112 120.400 -0.144 0.000 3.213 55 D HA 0.536 5.177 4.640 0.001 0.000 0.357 55 D C 0.163 176.318 176.300 -0.242 0.000 1.446 55 D CA 0.882 54.790 54.000 -0.154 0.000 0.893 55 D CB 0.211 40.944 40.800 -0.112 0.000 1.466 55 D HN 0.922 nan 8.370 nan 0.000 0.541 56 G N -0.212 108.420 108.800 -0.280 0.000 2.603 56 G HA2 0.123 4.084 3.960 0.001 0.000 0.686 56 G HA3 0.123 4.084 3.960 0.001 0.000 0.686 56 G C -2.797 171.783 174.900 -0.533 0.000 1.286 56 G CA -0.444 44.353 45.100 -0.505 0.000 0.871 56 G HN 0.444 nan 8.290 nan 0.000 0.568 57 P HA 0.330 nan 4.420 nan 0.000 0.276 57 P C -0.031 177.097 177.300 -0.287 0.000 1.261 57 P CA -0.222 62.508 63.100 -0.616 0.000 0.800 57 P CB 1.071 32.160 31.700 -1.019 0.000 1.066 58 D N -0.256 120.037 120.400 -0.178 0.000 2.213 58 D HA 0.091 4.732 4.640 0.001 0.000 0.205 58 D C 0.638 176.899 176.300 -0.066 0.000 0.961 58 D CA 1.266 55.208 54.000 -0.098 0.000 0.853 58 D CB 0.400 41.153 40.800 -0.078 0.000 0.967 58 D HN 0.332 nan 8.370 nan 0.000 0.496 59 I N 1.052 121.584 120.570 -0.063 0.000 2.582 59 I HA 0.357 4.528 4.170 0.001 0.000 0.292 59 I C -0.778 175.344 176.117 0.008 0.000 1.066 59 I CA -0.791 60.500 61.300 -0.015 0.000 1.053 59 I CB 3.267 41.320 38.000 0.087 0.000 1.241 59 I HN -0.205 nan 8.210 nan 0.000 0.421 60 I N 5.204 125.718 120.570 -0.092 0.000 2.498 60 I HA 0.500 4.670 4.170 0.001 0.000 0.290 60 I C -1.571 174.632 176.117 0.143 0.000 1.032 60 I CA -0.431 60.852 61.300 -0.028 0.000 1.073 60 I CB 1.493 39.140 38.000 -0.589 0.000 1.251 60 I HN 0.337 nan 8.210 nan 0.000 0.426 61 F N 7.825 127.933 119.950 0.264 0.000 2.436 61 F HA 0.594 5.122 4.527 0.001 0.000 0.340 61 F C -0.369 175.719 175.800 0.479 0.000 1.113 61 F CA -0.043 58.159 58.000 0.336 0.000 1.022 61 F CB 1.392 40.524 39.000 0.221 0.000 1.128 61 F HN 0.464 nan 8.300 nan 0.000 0.466 62 W N 1.502 123.028 121.300 0.376 0.000 2.929 62 W HA 0.566 5.227 4.660 0.001 0.000 0.363 62 W C -1.504 175.088 176.519 0.122 0.000 1.168 62 W CA -1.225 56.269 57.345 0.248 0.000 1.163 62 W CB 1.196 30.846 29.460 0.318 0.000 1.455 62 W HN 0.637 nan 8.180 nan 0.000 0.568 63 A N 1.065 123.705 122.820 -0.300 0.000 2.445 63 A HA 0.148 4.468 4.320 0.001 0.000 0.242 63 A C 0.926 178.501 177.584 -0.015 0.000 1.075 63 A CA 0.938 52.877 52.037 -0.162 0.000 0.777 63 A CB -0.079 18.745 19.000 -0.293 0.000 1.013 63 A HN 0.830 nan 8.150 nan 0.000 0.493 64 H N 0.711 119.673 119.070 -0.179 0.000 2.492 64 H HA -0.181 4.376 4.556 0.001 0.000 0.296 64 H C 1.157 176.476 175.328 -0.015 0.000 1.095 64 H CA 1.519 57.400 56.048 -0.278 0.000 1.281 64 H CB -0.124 29.485 29.762 -0.256 0.000 1.374 64 H HN 0.736 nan 8.280 nan 0.000 0.545 65 D N 0.759 120.809 120.400 -0.583 0.000 2.263 65 D HA -0.182 4.459 4.640 0.001 0.000 0.208 65 D C 1.787 178.041 176.300 -0.078 0.000 0.971 65 D CA 0.631 54.434 54.000 -0.329 0.000 0.867 65 D CB -0.197 40.470 40.800 -0.221 0.000 0.929 65 D HN 0.339 nan 8.370 nan 0.000 0.492 66 R N -0.558 119.980 120.500 0.064 0.000 2.173 66 R HA 0.064 4.405 4.340 0.001 0.000 0.208 66 R C 1.965 177.941 176.300 -0.540 0.000 1.035 66 R CA 0.077 56.041 56.100 -0.226 0.000 1.004 66 R CB -0.590 29.539 30.300 -0.285 0.000 0.917 66 R HN 0.223 nan 8.270 nan 0.000 0.462 67 F N 0.129 119.834 119.950 -0.408 0.000 2.269 67 F HA -0.027 4.501 4.527 0.001 0.000 0.301 67 F C 2.383 177.979 175.800 -0.340 0.000 1.082 67 F CA 1.104 58.939 58.000 -0.276 0.000 1.360 67 F CB -1.074 37.909 39.000 -0.029 0.000 1.041 67 F HN 0.111 nan 8.300 nan 0.000 0.512 68 G N -0.110 108.547 108.800 -0.239 0.000 2.418 68 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 68 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 68 G C 2.101 176.573 174.900 -0.713 0.000 1.158 68 G CA 0.847 45.545 45.100 -0.670 0.000 0.771 68 G HN 0.495 nan 8.290 nan 0.000 0.545 69 G N 0.023 108.566 108.800 -0.428 0.000 2.421 69 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 69 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 69 G C 1.632 176.455 174.900 -0.128 0.000 1.171 69 G CA 1.085 46.021 45.100 -0.273 0.000 0.775 69 G HN 0.373 nan 8.290 nan 0.000 0.543 70 Y N 1.388 121.604 120.300 -0.141 0.000 2.128 70 Y HA 0.003 4.554 4.550 0.001 0.000 0.284 70 Y C 3.157 179.008 175.900 -0.081 0.000 1.154 70 Y CA 0.208 58.261 58.100 -0.079 0.000 1.149 70 Y CB -1.250 37.151 38.460 -0.098 0.000 0.976 70 Y HN 0.271 nan 8.280 nan 0.000 0.505 71 A N -0.115 122.709 122.820 0.008 0.000 1.902 71 A HA -0.287 4.033 4.320 0.001 0.000 0.217 71 A C 2.239 179.847 177.584 0.039 0.000 1.181 71 A CA 1.872 53.919 52.037 0.018 0.000 0.623 71 A CB -0.875 18.119 19.000 -0.011 0.000 0.818 71 A HN 0.428 nan 8.150 nan 0.000 0.443 72 Q N 0.633 120.378 119.800 -0.092 0.000 2.133 72 Q HA -0.143 4.198 4.340 0.001 0.000 0.208 72 Q C 1.472 177.516 176.000 0.073 0.000 0.991 72 Q CA 2.287 58.128 55.803 0.064 0.000 0.867 72 Q CB -0.475 28.255 28.738 -0.012 0.000 0.911 72 Q HN 0.497 nan 8.270 nan 0.000 0.417 73 S N -0.436 115.292 115.700 0.046 0.000 2.685 73 S HA 0.316 4.786 4.470 0.001 0.000 0.240 73 S C 0.719 175.336 174.600 0.028 0.000 0.967 73 S CA 0.251 58.473 58.200 0.036 0.000 1.009 73 S CB -0.168 63.048 63.200 0.027 0.000 0.776 73 S HN 0.685 nan 8.310 nan 0.000 0.467 74 G N 1.684 110.515 108.800 0.052 0.000 2.361 74 G HA2 -0.279 3.682 3.960 0.001 0.000 0.294 74 G HA3 -0.279 3.682 3.960 0.001 0.000 0.294 74 G C 0.507 175.420 174.900 0.023 0.000 1.004 74 G CA 0.457 45.584 45.100 0.045 0.000 0.870 74 G HN 0.598 nan 8.290 nan 0.000 0.510 75 L N -1.405 119.836 121.223 0.031 0.000 2.591 75 L HA 0.365 4.705 4.340 0.001 0.000 0.228 75 L C 1.136 178.050 176.870 0.073 0.000 1.133 75 L CA 0.211 55.048 54.840 -0.005 0.000 0.880 75 L CB 0.053 42.067 42.059 -0.075 0.000 1.033 75 L HN 0.218 nan 8.230 nan 0.000 0.450 76 L N 0.100 121.377 121.223 0.091 0.000 2.362 76 L HA 0.569 4.910 4.340 0.001 0.000 0.275 76 L C 0.204 177.125 176.870 0.084 0.000 0.998 76 L CA -0.608 54.291 54.840 0.098 0.000 0.820 76 L CB 1.962 44.094 42.059 0.122 0.000 1.270 76 L HN -0.101 nan 8.230 nan 0.000 0.415 77 A N 2.402 125.268 122.820 0.076 0.000 2.450 77 A HA 0.141 4.462 4.320 0.001 0.000 0.255 77 A C 0.168 177.797 177.584 0.074 0.000 1.096 77 A CA -0.189 51.887 52.037 0.066 0.000 0.778 77 A CB 0.195 19.231 19.000 0.061 0.000 1.031 77 A HN 0.783 nan 8.150 nan 0.000 0.494 78 E N 2.843 123.078 120.200 0.058 0.000 2.220 78 E HA 0.266 4.617 4.350 0.001 0.000 0.272 78 E C 0.000 176.615 176.600 0.025 0.000 1.099 78 E CA -0.276 56.151 56.400 0.046 0.000 0.907 78 E CB 0.074 29.795 29.700 0.034 0.000 1.022 78 E HN 0.602 nan 8.360 nan 0.000 0.428 79 I N 2.120 122.690 120.570 -0.001 0.000 2.662 79 I HA 0.346 4.517 4.170 0.001 0.000 0.291 79 I C -0.234 175.830 176.117 -0.088 0.000 1.046 79 I CA -0.445 60.831 61.300 -0.039 0.000 1.361 79 I CB 1.545 39.429 38.000 -0.192 0.000 1.429 79 I HN 0.352 nan 8.210 nan 0.000 0.558 80 T N 2.213 116.731 114.554 -0.059 0.000 3.198 80 T HA 0.531 4.881 4.350 0.001 0.000 0.352 80 T C -2.445 172.220 174.700 -0.058 0.000 1.197 80 T CA -1.115 60.938 62.100 -0.079 0.000 1.427 80 T CB 0.226 69.069 68.868 -0.042 0.000 0.983 80 T HN 0.537 nan 8.240 nan 0.000 0.560 81 P HA 0.420 nan 4.420 nan 0.000 0.277 81 P C -0.421 176.879 177.300 0.001 0.000 1.240 81 P CA -0.450 62.652 63.100 0.003 0.000 0.798 81 P CB 0.594 32.383 31.700 0.149 0.000 0.979 82 D N 0.705 121.145 120.400 0.066 0.000 2.362 82 D HA 0.048 4.689 4.640 0.001 0.000 0.242 82 D C 1.031 177.367 176.300 0.061 0.000 1.132 82 D CA -0.467 53.562 54.000 0.049 0.000 0.907 82 D CB 0.634 41.472 40.800 0.064 0.000 1.195 82 D HN 0.021 nan 8.370 nan 0.000 0.429 83 K N 1.229 121.633 120.400 0.007 0.000 2.144 83 K HA -0.257 4.064 4.320 0.001 0.000 0.209 83 K C 1.921 178.544 176.600 0.038 0.000 1.047 83 K CA 1.624 57.906 56.287 -0.008 0.000 0.927 83 K CB -0.802 31.689 32.500 -0.015 0.000 0.716 83 K HN 0.664 nan 8.250 nan 0.000 0.454 84 A N 0.191 123.053 122.820 0.070 0.000 1.883 84 A HA -0.195 4.126 4.320 0.001 0.000 0.217 84 A C 2.158 179.814 177.584 0.119 0.000 1.186 84 A CA 1.621 53.707 52.037 0.083 0.000 0.624 84 A CB -0.784 18.271 19.000 0.092 0.000 0.822 84 A HN 0.369 nan 8.150 nan 0.000 0.444 85 F N 0.370 120.361 119.950 0.069 0.000 2.259 85 F HA -0.119 4.408 4.527 0.001 0.000 0.298 85 F C 2.483 178.414 175.800 0.218 0.000 1.088 85 F CA 1.835 59.916 58.000 0.135 0.000 1.358 85 F CB -0.174 38.923 39.000 0.162 0.000 1.040 85 F HN 0.302 nan 8.300 nan 0.000 0.505 86 Q N -0.012 119.912 119.800 0.206 0.000 2.079 86 Q HA -0.201 4.139 4.340 0.001 0.000 0.200 86 Q C 1.550 177.690 176.000 0.235 0.000 0.974 86 Q CA 1.596 57.516 55.803 0.195 0.000 0.840 86 Q CB -0.259 28.341 28.738 -0.230 0.000 0.898 86 Q HN 0.389 nan 8.270 nan 0.000 0.430 87 D N 0.564 121.006 120.400 0.070 0.000 2.351 87 D HA -0.119 4.521 4.640 0.001 0.000 0.216 87 D C 1.113 177.387 176.300 -0.045 0.000 0.968 87 D CA 0.969 54.985 54.000 0.027 0.000 0.899 87 D CB 0.002 40.802 40.800 -0.000 0.000 0.907 87 D HN 0.244 nan 8.370 nan 0.000 0.514 88 K N -0.404 119.933 120.400 -0.104 0.000 2.366 88 K HA 0.026 4.347 4.320 0.001 0.000 0.198 88 K C 0.218 176.685 176.600 -0.221 0.000 1.044 88 K CA 0.296 56.456 56.287 -0.212 0.000 0.973 88 K CB 0.431 32.698 32.500 -0.388 0.000 0.767 88 K HN 0.022 nan 8.250 nan 0.000 0.475 89 L N -0.263 120.886 121.223 -0.123 0.000 2.341 89 L HA 0.290 4.631 4.340 0.001 0.000 0.267 89 L C -0.485 176.318 176.870 -0.113 0.000 1.009 89 L CA -0.914 53.819 54.840 -0.179 0.000 0.819 89 L CB 0.713 42.569 42.059 -0.338 0.000 1.323 89 L HN -0.074 nan 8.230 nan 0.000 0.425 90 Y N 3.405 123.680 120.300 -0.041 0.000 2.721 90 Y HA 0.008 4.558 4.550 0.001 0.000 0.329 90 Y C -1.058 174.904 175.900 0.104 0.000 1.211 90 Y CA -0.660 57.467 58.100 0.045 0.000 1.512 90 Y CB 0.126 38.616 38.460 0.050 0.000 1.249 90 Y HN 0.516 nan 8.280 nan 0.000 0.549 91 P HA -0.293 nan 4.420 nan 0.000 0.218 91 P C 1.535 179.047 177.300 0.353 0.000 1.146 91 P CA 1.613 64.947 63.100 0.390 0.000 0.820 91 P CB -0.051 31.815 31.700 0.278 0.000 0.778 92 F N 1.937 121.979 119.950 0.154 0.000 2.186 92 F HA -0.155 4.373 4.527 0.001 0.000 0.299 92 F C 2.309 178.120 175.800 0.018 0.000 1.090 92 F CA 2.181 60.228 58.000 0.077 0.000 1.307 92 F CB -0.645 38.379 39.000 0.040 0.000 1.019 92 F HN -0.039 nan 8.300 nan 0.000 0.489 93 T N -3.001 111.550 114.554 -0.005 0.000 2.915 93 T HA -0.236 4.114 4.350 0.001 0.000 0.269 93 T C 1.708 176.256 174.700 -0.253 0.000 1.071 93 T CA 1.193 63.151 62.100 -0.236 0.000 1.132 93 T CB -1.129 67.615 68.868 -0.205 0.000 0.878 93 T HN 0.561 nan 8.240 nan 0.000 0.479 94 W N 1.833 123.097 121.300 -0.060 0.000 2.388 94 W HA 0.052 4.713 4.660 0.001 0.000 0.294 94 W C 2.007 178.463 176.519 -0.104 0.000 1.212 94 W CA 0.223 57.531 57.345 -0.061 0.000 1.271 94 W CB -0.052 29.401 29.460 -0.013 0.000 1.126 94 W HN 0.212 nan 8.180 nan 0.000 0.535 95 D N -0.040 120.411 120.400 0.084 0.000 2.178 95 D HA -0.131 4.509 4.640 0.001 0.000 0.202 95 D C 2.174 178.394 176.300 -0.133 0.000 0.974 95 D CA 1.557 55.542 54.000 -0.025 0.000 0.841 95 D CB -0.715 40.040 40.800 -0.075 0.000 0.953 95 D HN 0.102 nan 8.370 nan 0.000 0.478 96 A N 0.420 123.051 122.820 -0.316 0.000 1.969 96 A HA -0.081 4.240 4.320 0.001 0.000 0.218 96 A C 1.884 179.371 177.584 -0.162 0.000 1.169 96 A CA 1.321 53.093 52.037 -0.441 0.000 0.635 96 A CB -0.221 18.258 19.000 -0.867 0.000 0.810 96 A HN 0.227 nan 8.150 nan 0.000 0.445 97 V N -3.094 116.775 119.914 -0.074 0.000 3.099 97 V HA 0.420 4.541 4.120 0.001 0.000 0.356 97 V C 0.297 176.464 176.094 0.123 0.000 1.364 97 V CA -0.428 61.885 62.300 0.021 0.000 1.229 97 V CB -0.805 31.006 31.823 -0.020 0.000 1.227 97 V HN 0.379 nan 8.190 nan 0.000 0.493 98 R N 0.838 121.411 120.500 0.122 0.000 2.343 98 R HA 0.503 4.844 4.340 0.001 0.000 0.320 98 R C -1.950 174.466 176.300 0.193 0.000 0.956 98 R CA -0.726 55.455 56.100 0.135 0.000 0.836 98 R CB 1.618 31.970 30.300 0.086 0.000 1.151 98 R HN 0.489 nan 8.270 nan 0.000 0.450 99 Y N 4.546 124.884 120.300 0.064 0.000 2.338 99 Y HA 0.215 4.766 4.550 0.001 0.000 0.333 99 Y C -0.376 175.554 175.900 0.050 0.000 0.968 99 Y CA -0.781 57.358 58.100 0.064 0.000 1.123 99 Y CB 1.140 39.649 38.460 0.082 0.000 1.165 99 Y HN 0.910 nan 8.280 nan 0.000 0.452 100 N N 4.371 122.775 118.700 -0.493 0.000 2.714 100 N HA -0.231 4.510 4.740 0.001 0.000 0.253 100 N C 0.754 176.187 175.510 -0.128 0.000 1.024 100 N CA 0.627 53.463 53.050 -0.358 0.000 0.726 100 N CB -0.841 37.385 38.487 -0.435 0.000 0.908 100 N HN 1.254 nan 8.380 nan 0.000 0.542 101 G N -0.549 108.208 108.800 -0.072 0.000 2.203 101 G HA2 -0.350 3.611 3.960 0.001 0.000 0.263 101 G HA3 -0.350 3.611 3.960 0.001 0.000 0.263 101 G C -0.234 174.660 174.900 -0.009 0.000 1.012 101 G CA 0.754 45.836 45.100 -0.030 0.000 0.749 101 G HN 0.395 nan 8.290 nan 0.000 0.512 102 K N -0.113 120.301 120.400 0.023 0.000 2.397 102 K HA 0.506 4.827 4.320 0.001 0.000 0.253 102 K C 0.224 176.863 176.600 0.065 0.000 0.932 102 K CA -0.867 55.444 56.287 0.040 0.000 0.795 102 K CB 2.051 34.593 32.500 0.070 0.000 1.159 102 K HN 0.157 nan 8.250 nan 0.000 0.424 103 L N 4.685 125.919 121.223 0.019 0.000 2.369 103 L HA 0.276 4.617 4.340 0.001 0.000 0.279 103 L C 1.378 178.283 176.870 0.058 0.000 1.108 103 L CA -0.077 54.783 54.840 0.033 0.000 0.852 103 L CB 0.088 42.101 42.059 -0.077 0.000 1.169 103 L HN 0.649 nan 8.230 nan 0.000 0.452 104 I N 0.262 120.908 120.570 0.127 0.000 3.974 104 I HA 0.640 4.810 4.170 0.001 0.000 0.334 104 I C 0.331 176.578 176.117 0.216 0.000 1.437 104 I CA -0.203 61.198 61.300 0.169 0.000 1.113 104 I CB 0.415 38.556 38.000 0.234 0.000 1.063 104 I HN 0.528 nan 8.210 nan 0.000 0.400 105 A N 0.236 123.135 122.820 0.132 0.000 2.515 105 A HA 0.682 5.003 4.320 0.001 0.000 0.292 105 A C -2.203 175.398 177.584 0.028 0.000 1.065 105 A CA -0.465 51.653 52.037 0.135 0.000 0.641 105 A CB 0.625 19.690 19.000 0.108 0.000 1.306 105 A HN 0.175 nan 8.150 nan 0.000 0.441 106 Y N 0.252 120.587 120.300 0.058 0.000 2.331 106 Y HA 0.511 5.062 4.550 0.001 0.000 0.338 106 Y C -2.353 173.447 175.900 -0.167 0.000 0.976 106 Y CA -1.956 56.158 58.100 0.025 0.000 1.137 106 Y CB 1.645 40.150 38.460 0.075 0.000 1.172 106 Y HN 0.373 nan 8.280 nan 0.000 0.478 107 P HA 0.119 nan 4.420 nan 0.000 0.275 107 P C -0.062 177.170 177.300 -0.114 0.000 1.227 107 P CA 0.145 63.095 63.100 -0.250 0.000 0.781 107 P CB 1.135 32.557 31.700 -0.464 0.000 0.906 108 I N 0.724 121.274 120.570 -0.033 0.000 3.570 108 I HA 0.399 4.569 4.170 0.001 0.000 0.270 108 I C 0.768 176.922 176.117 0.061 0.000 1.162 108 I CA 0.358 61.691 61.300 0.056 0.000 1.413 108 I CB -0.859 37.239 38.000 0.163 0.000 1.437 108 I HN 0.286 nan 8.210 nan 0.000 0.457 109 A N 0.580 123.432 122.820 0.054 0.000 2.604 109 A HA 0.666 4.987 4.320 0.001 0.000 0.295 109 A C -1.300 176.319 177.584 0.058 0.000 1.067 109 A CA -0.364 51.713 52.037 0.067 0.000 0.683 109 A CB 1.547 20.601 19.000 0.090 0.000 1.281 109 A HN -0.164 nan 8.150 nan 0.000 0.407 110 V N 1.799 121.751 119.914 0.062 0.000 2.407 110 V HA 0.408 4.529 4.120 0.001 0.000 0.278 110 V C -0.139 176.015 176.094 0.099 0.000 1.037 110 V CA -0.125 62.224 62.300 0.081 0.000 0.900 110 V CB 1.064 32.931 31.823 0.073 0.000 0.983 110 V HN 0.874 nan 8.190 nan 0.000 0.459 111 E N 3.477 123.766 120.200 0.148 0.000 2.199 111 E HA 0.827 5.178 4.350 0.001 0.000 0.269 111 E C -0.621 176.101 176.600 0.203 0.000 0.899 111 E CA -0.724 55.786 56.400 0.185 0.000 0.772 111 E CB 2.406 32.297 29.700 0.318 0.000 1.155 111 E HN 0.782 nan 8.360 nan 0.000 0.408 112 A N 2.944 125.839 122.820 0.125 0.000 2.520 112 A HA 0.500 4.821 4.320 0.001 0.000 0.298 112 A C -1.011 176.578 177.584 0.009 0.000 1.051 112 A CA -0.730 51.366 52.037 0.098 0.000 0.690 112 A CB 0.873 19.920 19.000 0.078 0.000 1.281 112 A HN 0.561 nan 8.150 nan 0.000 0.402 113 L N 1.294 122.501 121.223 -0.027 0.000 2.452 113 L HA 0.531 4.872 4.340 0.001 0.000 0.267 113 L C 0.584 177.432 176.870 -0.037 0.000 1.188 113 L CA 0.070 54.868 54.840 -0.070 0.000 0.821 113 L CB 1.328 43.315 42.059 -0.120 0.000 1.102 113 L HN 0.749 nan 8.230 nan 0.000 0.470 114 S N 1.235 116.920 115.700 -0.026 0.000 2.661 114 S HA 0.494 4.965 4.470 0.001 0.000 0.285 114 S C -0.969 173.613 174.600 -0.030 0.000 1.138 114 S CA -0.676 57.524 58.200 0.001 0.000 0.855 114 S CB 1.943 65.191 63.200 0.079 0.000 1.136 114 S HN 0.403 nan 8.310 nan 0.000 0.484 115 L N 2.634 123.831 121.223 -0.044 0.000 2.290 115 L HA 0.531 4.872 4.340 0.001 0.000 0.284 115 L C -1.385 175.498 176.870 0.021 0.000 1.078 115 L CA -0.239 54.553 54.840 -0.081 0.000 0.815 115 L CB 0.133 42.108 42.059 -0.140 0.000 1.162 115 L HN 0.605 nan 8.230 nan 0.000 0.435 116 I N 5.914 126.459 120.570 -0.041 0.000 2.378 116 I HA 0.310 4.481 4.170 0.001 0.000 0.291 116 I C -0.961 175.201 176.117 0.075 0.000 0.992 116 I CA -0.765 60.517 61.300 -0.030 0.000 1.154 116 I CB 1.527 39.341 38.000 -0.310 0.000 1.315 116 I HN 0.469 nan 8.210 nan 0.000 0.448 117 Y N 4.157 124.534 120.300 0.129 0.000 2.545 117 Y HA 0.508 5.058 4.550 0.001 0.000 0.348 117 Y C -0.734 175.417 175.900 0.418 0.000 1.002 117 Y CA -1.678 56.597 58.100 0.292 0.000 1.039 117 Y CB 0.830 39.358 38.460 0.114 0.000 1.271 117 Y HN 0.442 nan 8.280 nan 0.000 0.467 118 N N 2.840 121.755 118.700 0.359 0.000 2.406 118 N HA 0.131 4.872 4.740 0.001 0.000 0.251 118 N C 0.189 175.737 175.510 0.065 0.000 1.069 118 N CA -0.037 53.049 53.050 0.060 0.000 0.947 118 N CB 0.955 39.383 38.487 -0.098 0.000 1.111 118 N HN 0.900 nan 8.380 nan 0.000 0.497 119 K N 1.763 122.126 120.400 -0.060 0.000 2.147 119 K HA -0.090 4.231 4.320 0.001 0.000 0.205 119 K C 0.353 176.971 176.600 0.030 0.000 1.049 119 K CA 1.043 57.335 56.287 0.007 0.000 0.936 119 K CB 0.317 32.764 32.500 -0.088 0.000 0.722 119 K HN 0.536 nan 8.250 nan 0.000 0.446 120 D N 0.298 120.693 120.400 -0.007 0.000 2.363 120 D HA -0.060 4.581 4.640 0.001 0.000 0.220 120 D C 1.345 177.648 176.300 0.005 0.000 0.994 120 D CA 0.710 54.706 54.000 -0.008 0.000 0.890 120 D CB 0.380 41.162 40.800 -0.030 0.000 0.906 120 D HN 0.058 nan 8.370 nan 0.000 0.530 121 L N -0.709 120.530 121.223 0.026 0.000 2.624 121 L HA 0.301 4.642 4.340 0.001 0.000 0.222 121 L C 0.087 176.998 176.870 0.067 0.000 1.046 121 L CA 0.584 55.445 54.840 0.035 0.000 0.872 121 L CB 0.754 42.828 42.059 0.024 0.000 1.190 121 L HN -0.156 nan 8.230 nan 0.000 0.487 122 L N 1.659 122.955 121.223 0.122 0.000 2.492 122 L HA 0.326 4.667 4.340 0.001 0.000 0.258 122 L C -1.675 175.314 176.870 0.198 0.000 1.028 122 L CA -1.003 53.919 54.840 0.136 0.000 0.900 122 L CB 2.136 44.288 42.059 0.156 0.000 1.191 122 L HN -0.093 nan 8.230 nan 0.000 0.459 123 P HA -0.073 nan 4.420 nan 0.000 0.221 123 P C -0.250 177.109 177.300 0.099 0.000 1.150 123 P CA 0.918 64.091 63.100 0.122 0.000 0.800 123 P CB 0.414 32.146 31.700 0.054 0.000 0.787 124 N N 1.113 119.813 118.700 -0.000 0.000 2.573 124 N HA 0.256 4.997 4.740 0.001 0.000 0.262 124 N C -2.580 172.807 175.510 -0.205 0.000 1.029 124 N CA -1.438 51.549 53.050 -0.105 0.000 0.882 124 N CB 1.539 39.984 38.487 -0.069 0.000 1.204 124 N HN 0.196 nan 8.380 nan 0.000 0.519 125 P HA 0.272 nan 4.420 nan 0.000 0.271 125 P C -2.598 174.529 177.300 -0.288 0.000 1.218 125 P CA -0.892 61.931 63.100 -0.461 0.000 0.780 125 P CB 0.003 31.164 31.700 -0.898 0.000 0.901 126 P HA 0.102 nan 4.420 nan 0.000 0.268 126 P C 0.790 177.974 177.300 -0.193 0.000 1.205 126 P CA 0.046 63.044 63.100 -0.171 0.000 0.771 126 P CB 0.325 31.934 31.700 -0.152 0.000 0.858 127 K N 0.105 120.420 120.400 -0.143 0.000 2.314 127 K HA 0.075 4.395 4.320 0.001 0.000 0.198 127 K C 0.975 177.504 176.600 -0.118 0.000 1.045 127 K CA 0.882 57.090 56.287 -0.130 0.000 0.988 127 K CB -0.276 32.169 32.500 -0.093 0.000 0.783 127 K HN 0.638 nan 8.250 nan 0.000 0.484 128 T N -4.094 110.399 114.554 -0.100 0.000 2.924 128 T HA 0.320 4.671 4.350 0.001 0.000 0.291 128 T C 0.498 175.174 174.700 -0.040 0.000 1.045 128 T CA -0.881 61.194 62.100 -0.042 0.000 1.015 128 T CB 1.121 69.989 68.868 -0.000 0.000 1.103 128 T HN 0.106 nan 8.240 nan 0.000 0.496 129 W N 0.666 121.927 121.300 -0.065 0.000 2.381 129 W HA 0.110 4.771 4.660 0.001 0.000 0.301 129 W C 2.234 178.764 176.519 0.017 0.000 1.205 129 W CA 0.892 58.200 57.345 -0.063 0.000 1.285 129 W CB -0.303 28.994 29.460 -0.272 0.000 1.133 129 W HN 0.832 nan 8.180 nan 0.000 0.521 130 E N 0.251 120.551 120.200 0.168 0.000 2.273 130 E HA -0.255 4.096 4.350 0.001 0.000 0.198 130 E C 1.765 178.501 176.600 0.226 0.000 1.002 130 E CA 1.787 58.322 56.400 0.224 0.000 0.828 130 E CB -0.382 29.377 29.700 0.098 0.000 0.747 130 E HN 0.537 nan 8.360 nan 0.000 0.491 131 E N 0.095 120.373 120.200 0.130 0.000 2.479 131 E HA 0.014 4.365 4.350 0.001 0.000 0.193 131 E C 1.667 178.299 176.600 0.053 0.000 1.049 131 E CA 0.013 56.455 56.400 0.071 0.000 0.870 131 E CB -0.021 29.690 29.700 0.019 0.000 0.944 131 E HN 0.274 nan 8.360 nan 0.000 0.492 132 I N 1.701 122.330 120.570 0.098 0.000 2.179 132 I HA -0.145 4.025 4.170 0.001 0.000 0.242 132 I C -0.568 175.511 176.117 -0.063 0.000 1.088 132 I CA 0.928 62.256 61.300 0.046 0.000 1.357 132 I CB -1.194 36.886 38.000 0.132 0.000 1.051 132 I HN 0.109 nan 8.210 nan 0.000 0.409 133 P HA -0.236 nan 4.420 nan 0.000 0.214 133 P C 1.532 178.662 177.300 -0.284 0.000 1.169 133 P CA 2.146 64.915 63.100 -0.552 0.000 0.908 133 P CB -0.056 31.466 31.700 -0.296 0.000 0.791 134 A N -1.125 121.651 122.820 -0.074 0.000 1.978 134 A HA -0.185 4.136 4.320 0.001 0.000 0.220 134 A C 2.145 179.729 177.584 -0.000 0.000 1.170 134 A CA 1.450 53.486 52.037 -0.002 0.000 0.636 134 A CB -1.663 17.349 19.000 0.021 0.000 0.810 134 A HN 0.151 nan 8.150 nan 0.000 0.448 135 L N 0.055 121.269 121.223 -0.016 0.000 2.141 135 L HA -0.111 4.230 4.340 0.001 0.000 0.209 135 L C 1.846 178.726 176.870 0.016 0.000 1.094 135 L CA 2.514 57.354 54.840 -0.000 0.000 0.763 135 L CB -0.573 41.482 42.059 -0.007 0.000 0.908 135 L HN 0.487 nan 8.230 nan 0.000 0.437 136 D N -0.781 119.621 120.400 0.004 0.000 2.117 136 D HA -0.193 4.448 4.640 0.001 0.000 0.198 136 D C 2.098 178.459 176.300 0.102 0.000 0.982 136 D CA 1.313 55.353 54.000 0.068 0.000 0.828 136 D CB 0.098 40.967 40.800 0.115 0.000 0.967 136 D HN 0.273 nan 8.370 nan 0.000 0.464 137 K N 0.185 120.651 120.400 0.110 0.000 2.074 137 K HA -0.172 4.149 4.320 0.001 0.000 0.209 137 K C 2.179 178.818 176.600 0.066 0.000 1.048 137 K CA 1.424 57.776 56.287 0.107 0.000 0.926 137 K CB -0.107 32.458 32.500 0.107 0.000 0.713 137 K HN 0.327 nan 8.250 nan 0.000 0.444 138 E N 0.752 120.982 120.200 0.050 0.000 2.072 138 E HA -0.153 4.198 4.350 0.001 0.000 0.191 138 E C 2.080 178.702 176.600 0.037 0.000 0.985 138 E CA 0.974 57.397 56.400 0.037 0.000 0.801 138 E CB -0.094 29.623 29.700 0.028 0.000 0.750 138 E HN 0.248 nan 8.360 nan 0.000 0.452 139 L N 0.891 122.140 121.223 0.043 0.000 2.109 139 L HA -0.135 4.205 4.340 0.001 0.000 0.207 139 L C 2.374 179.271 176.870 0.044 0.000 1.086 139 L CA 0.703 55.568 54.840 0.043 0.000 0.760 139 L CB -0.314 41.775 42.059 0.050 0.000 0.910 139 L HN -0.006 nan 8.230 nan 0.000 0.437 140 K N 0.634 121.067 120.400 0.054 0.000 2.057 140 K HA -0.113 4.208 4.320 0.001 0.000 0.207 140 K C 2.181 178.802 176.600 0.035 0.000 1.049 140 K CA 1.506 57.822 56.287 0.049 0.000 0.931 140 K CB -0.586 31.949 32.500 0.059 0.000 0.714 140 K HN 0.256 nan 8.250 nan 0.000 0.440 141 A N 1.406 124.246 122.820 0.034 0.000 2.084 141 A HA -0.180 4.141 4.320 0.001 0.000 0.221 141 A C 1.490 179.086 177.584 0.020 0.000 1.161 141 A CA 1.620 53.672 52.037 0.025 0.000 0.653 141 A CB -0.235 18.780 19.000 0.025 0.000 0.802 141 A HN 0.277 nan 8.150 nan 0.000 0.457 142 K N -1.527 118.886 120.400 0.021 0.000 2.514 142 K HA 0.366 4.687 4.320 0.001 0.000 0.207 142 K C 0.725 177.334 176.600 0.015 0.000 1.035 142 K CA 0.441 56.738 56.287 0.016 0.000 1.113 142 K CB 0.292 32.801 32.500 0.015 0.000 0.846 142 K HN 0.531 nan 8.250 nan 0.000 0.491 143 G N 1.605 110.416 108.800 0.018 0.000 2.176 143 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 143 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 143 G C -0.227 174.685 174.900 0.019 0.000 1.024 143 G CA 0.295 45.405 45.100 0.016 0.000 0.755 143 G HN 0.101 nan 8.290 nan 0.000 0.507 144 K N -0.426 119.990 120.400 0.027 0.000 2.409 144 K HA 0.822 5.143 4.320 0.001 0.000 0.252 144 K C 0.092 176.722 176.600 0.051 0.000 1.036 144 K CA -0.092 56.215 56.287 0.033 0.000 0.871 144 K CB 1.824 34.341 32.500 0.029 0.000 1.374 144 K HN 0.658 nan 8.250 nan 0.000 0.459 145 S N -1.415 114.323 115.700 0.063 0.000 2.542 145 S HA 0.629 5.100 4.470 0.001 0.000 0.293 145 S C 0.639 175.297 174.600 0.097 0.000 1.089 145 S CA -0.362 57.889 58.200 0.085 0.000 0.961 145 S CB 1.926 65.180 63.200 0.089 0.000 1.062 145 S HN 0.576 nan 8.310 nan 0.000 0.483 146 A N 1.417 124.299 122.820 0.103 0.000 1.841 146 A HA 0.383 4.704 4.320 0.001 0.000 0.214 146 A C 0.594 178.250 177.584 0.120 0.000 1.195 146 A CA 1.158 53.251 52.037 0.094 0.000 0.611 146 A CB -0.641 18.399 19.000 0.066 0.000 0.835 146 A HN 1.012 nan 8.150 nan 0.000 0.443 147 L N -1.836 119.476 121.223 0.147 0.000 2.409 147 L HA 0.767 5.107 4.340 0.001 0.000 0.262 147 L C -1.179 175.831 176.870 0.232 0.000 0.992 147 L CA -0.273 54.680 54.840 0.190 0.000 0.817 147 L CB 1.944 44.117 42.059 0.189 0.000 1.350 147 L HN 0.355 nan 8.230 nan 0.000 0.411 148 M N 5.590 125.347 119.600 0.260 0.000 2.265 148 M HA 0.439 4.920 4.480 0.001 0.000 0.251 148 M C -1.689 174.753 176.300 0.238 0.000 1.005 148 M CA -0.258 55.159 55.300 0.196 0.000 0.998 148 M CB 1.639 34.311 32.600 0.120 0.000 2.070 148 M HN 0.568 nan 8.290 nan 0.000 0.476 149 F N 0.354 120.304 119.950 -0.001 0.000 2.650 149 F HA 0.671 5.199 4.527 0.001 0.000 0.320 149 F C -0.416 175.304 175.800 -0.133 0.000 1.091 149 F CA -1.508 56.446 58.000 -0.077 0.000 0.962 149 F CB 0.735 39.755 39.000 0.034 0.000 1.363 149 F HN 0.434 nan 8.300 nan 0.000 0.482 150 N N 1.490 119.992 118.700 -0.330 0.000 2.416 150 N HA 0.126 4.867 4.740 0.001 0.000 0.271 150 N C -0.070 175.252 175.510 -0.312 0.000 1.245 150 N CA 0.093 52.877 53.050 -0.443 0.000 0.940 150 N CB 0.110 38.148 38.487 -0.747 0.000 1.175 150 N HN 0.774 nan 8.380 nan 0.000 0.483 151 L N 2.262 123.290 121.223 -0.324 0.000 2.653 151 L HA 0.125 4.465 4.340 0.001 0.000 0.232 151 L C 1.139 177.991 176.870 -0.031 0.000 1.169 151 L CA 0.028 54.738 54.840 -0.216 0.000 0.951 151 L CB -0.008 41.879 42.059 -0.286 0.000 1.181 151 L HN 0.497 nan 8.230 nan 0.000 0.460 152 Q N -0.625 119.181 119.800 0.012 0.000 2.378 152 Q HA 0.198 4.539 4.340 0.001 0.000 0.229 152 Q C 0.193 176.275 176.000 0.138 0.000 0.882 152 Q CA 0.435 56.275 55.803 0.062 0.000 0.936 152 Q CB 1.015 29.776 28.738 0.039 0.000 1.092 152 Q HN 0.284 nan 8.270 nan 0.000 0.535 153 E N 2.190 122.528 120.200 0.230 0.000 2.133 153 E HA 0.171 4.522 4.350 0.001 0.000 0.274 153 E C -1.752 175.109 176.600 0.435 0.000 0.930 153 E CA -2.064 54.529 56.400 0.321 0.000 0.770 153 E CB 1.901 31.867 29.700 0.443 0.000 1.104 153 E HN -0.092 nan 8.360 nan 0.000 0.403 154 P HA -0.235 nan 4.420 nan 0.000 0.218 154 P C 1.377 179.068 177.300 0.653 0.000 1.146 154 P CA 1.131 64.524 63.100 0.488 0.000 0.813 154 P CB 0.153 32.146 31.700 0.488 0.000 0.778 155 Y N 0.516 120.989 120.300 0.287 0.000 2.102 155 Y HA -0.248 4.303 4.550 0.001 0.000 0.280 155 Y C 2.174 178.221 175.900 0.246 0.000 1.178 155 Y CA 1.878 60.072 58.100 0.156 0.000 1.146 155 Y CB -1.183 37.114 38.460 -0.272 0.000 0.968 155 Y HN -0.204 nan 8.280 nan 0.000 0.504 156 F N -0.826 119.408 119.950 0.474 0.000 2.293 156 F HA -0.096 4.432 4.527 0.001 0.000 0.297 156 F C 2.530 178.611 175.800 0.467 0.000 1.089 156 F CA 1.531 59.793 58.000 0.436 0.000 1.377 156 F CB -0.709 38.641 39.000 0.583 0.000 1.051 156 F HN 0.113 nan 8.300 nan 0.000 0.511 157 T N -3.511 111.439 114.554 0.660 0.000 3.057 157 T HA -0.143 4.208 4.350 0.001 0.000 0.254 157 T C 1.846 176.736 174.700 0.315 0.000 1.094 157 T CA -0.053 62.351 62.100 0.507 0.000 1.088 157 T CB -0.699 68.411 68.868 0.403 0.000 0.934 157 T HN 0.508 nan 8.240 nan 0.000 0.497 158 W N 2.921 124.359 121.300 0.230 0.000 2.338 158 W HA -0.070 4.591 4.660 0.001 0.000 0.304 158 W C -1.704 174.834 176.519 0.031 0.000 1.212 158 W CA 1.083 58.528 57.345 0.165 0.000 1.264 158 W CB -1.118 28.541 29.460 0.333 0.000 1.142 158 W HN 0.293 nan 8.180 nan 0.000 0.512 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 2.107 179.275 177.300 -0.220 0.000 1.153 159 P CA 1.887 64.922 63.100 -0.109 0.000 0.858 159 P CB -0.517 31.201 31.700 0.029 0.000 0.789 160 L N -1.136 119.930 121.223 -0.262 0.000 2.044 160 L HA -0.117 4.224 4.340 0.001 0.000 0.205 160 L C 2.227 178.760 176.870 -0.562 0.000 1.075 160 L CA 1.583 56.086 54.840 -0.561 0.000 0.747 160 L CB -0.566 40.931 42.059 -0.937 0.000 0.903 160 L HN -0.084 nan 8.230 nan 0.000 0.435 161 I N -0.013 120.240 120.570 -0.528 0.000 2.286 161 I HA -0.263 3.908 4.170 0.001 0.000 0.248 161 I C 2.566 178.271 176.117 -0.686 0.000 1.115 161 I CA 1.194 62.157 61.300 -0.562 0.000 1.392 161 I CB -0.375 37.301 38.000 -0.539 0.000 1.065 161 I HN 0.273 nan 8.210 nan 0.000 0.418 162 A N 0.404 122.674 122.820 -0.916 0.000 2.072 162 A HA 0.152 4.473 4.320 0.001 0.000 0.216 162 A C 2.524 179.916 177.584 -0.319 0.000 1.156 162 A CA 0.985 52.577 52.037 -0.742 0.000 0.701 162 A CB -0.464 17.980 19.000 -0.928 0.000 0.816 162 A HN 0.368 nan 8.150 nan 0.000 0.458 163 A N 0.388 123.064 122.820 -0.241 0.000 1.884 163 A HA -0.283 4.038 4.320 0.001 0.000 0.219 163 A C 1.759 179.333 177.584 -0.016 0.000 1.197 163 A CA 2.313 54.309 52.037 -0.067 0.000 0.637 163 A CB -0.554 18.466 19.000 0.034 0.000 0.827 163 A HN 0.439 nan 8.150 nan 0.000 0.450 164 D N -3.022 117.387 120.400 0.015 0.000 2.340 164 D HA 0.346 4.986 4.640 0.001 0.000 0.217 164 D C 0.962 177.258 176.300 -0.007 0.000 1.081 164 D CA 1.137 55.145 54.000 0.012 0.000 0.842 164 D CB 0.219 41.057 40.800 0.064 0.000 0.934 164 D HN 0.465 nan 8.370 nan 0.000 0.511 165 G N -1.313 107.472 108.800 -0.026 0.000 3.468 165 G HA2 -0.010 3.951 3.960 0.001 0.000 0.219 165 G HA3 -0.010 3.951 3.960 0.001 0.000 0.219 165 G C 0.794 175.725 174.900 0.051 0.000 0.968 165 G CA -0.130 44.988 45.100 0.029 0.000 0.851 165 G HN 0.439 nan 8.290 nan 0.000 0.524 166 G N 0.396 109.131 108.800 -0.109 0.000 2.554 166 G HA2 0.599 4.560 3.960 0.001 0.000 0.238 166 G HA3 0.599 4.560 3.960 0.001 0.000 0.238 166 G C -0.302 174.679 174.900 0.135 0.000 1.259 166 G CA 0.862 45.869 45.100 -0.154 0.000 0.843 166 G HN 1.582 nan 8.290 nan 0.000 0.582 167 Y N -2.290 118.218 120.300 0.345 0.000 2.620 167 Y HA 0.658 5.209 4.550 0.001 0.000 0.331 167 Y C 0.500 176.510 175.900 0.183 0.000 1.173 167 Y CA -0.795 57.522 58.100 0.361 0.000 1.076 167 Y CB 0.482 39.045 38.460 0.171 0.000 1.336 167 Y HN 0.745 nan 8.280 nan 0.000 0.459 168 A N 1.607 124.442 122.820 0.025 0.000 1.824 168 A HA 0.341 4.662 4.320 0.001 0.000 0.215 168 A C -0.325 176.895 177.584 -0.606 0.000 1.244 168 A CA 1.168 52.644 52.037 -0.935 0.000 0.604 168 A CB -0.456 17.559 19.000 -1.642 0.000 0.900 168 A HN 0.552 nan 8.150 nan 0.000 0.455 169 F N -0.647 119.375 119.950 0.120 0.000 2.493 169 F HA 0.520 5.047 4.527 0.001 0.000 0.329 169 F C 0.048 176.067 175.800 0.365 0.000 1.126 169 F CA -1.239 56.920 58.000 0.266 0.000 0.937 169 F CB 1.557 40.635 39.000 0.130 0.000 1.146 169 F HN -0.024 nan 8.300 nan 0.000 0.442 170 K N 3.006 123.665 120.400 0.432 0.000 2.430 170 K HA -0.011 4.309 4.320 0.001 0.000 0.280 170 K C -1.310 175.409 176.600 0.199 0.000 1.063 170 K CA 0.319 56.640 56.287 0.058 0.000 1.071 170 K CB -0.393 32.110 32.500 0.006 0.000 0.899 170 K HN 0.508 nan 8.250 nan 0.000 0.473 171 Y N 3.893 124.181 120.300 -0.020 0.000 2.361 171 Y HA 0.388 4.939 4.550 0.001 0.000 0.332 171 Y C -0.592 175.206 175.900 -0.169 0.000 1.101 171 Y CA -0.725 57.257 58.100 -0.196 0.000 1.137 171 Y CB 0.893 39.125 38.460 -0.380 0.000 1.207 171 Y HN 0.794 nan 8.280 nan 0.000 0.463 172 E N 2.676 122.312 120.200 -0.941 0.000 2.388 172 E HA 0.227 4.577 4.350 0.001 0.000 0.282 172 E C -1.288 174.904 176.600 -0.681 0.000 1.026 172 E CA -0.975 54.984 56.400 -0.735 0.000 0.820 172 E CB 0.676 30.180 29.700 -0.328 0.000 1.226 172 E HN 0.678 nan 8.360 nan 0.000 0.432 173 N N 0.957 119.364 118.700 -0.490 0.000 2.689 173 N HA -0.227 4.514 4.740 0.001 0.000 0.263 173 N C 0.611 175.964 175.510 -0.260 0.000 0.987 173 N CA 1.392 54.269 53.050 -0.290 0.000 0.782 173 N CB -1.902 36.481 38.487 -0.174 0.000 0.903 173 N HN 1.469 nan 8.380 nan 0.000 0.547 174 G N -1.257 107.355 108.800 -0.314 0.000 2.372 174 G HA2 -0.190 3.771 3.960 0.001 0.000 0.297 174 G HA3 -0.190 3.771 3.960 0.001 0.000 0.297 174 G C -0.185 174.748 174.900 0.055 0.000 1.005 174 G CA 0.752 45.867 45.100 0.025 0.000 1.173 174 G HN 1.039 nan 8.290 nan 0.000 0.511 175 K N -0.782 119.621 120.400 0.005 0.000 2.580 175 K HA 0.553 4.874 4.320 0.001 0.000 0.258 175 K C -1.238 175.403 176.600 0.068 0.000 0.936 175 K CA -0.905 55.409 56.287 0.044 0.000 0.852 175 K CB 0.610 33.093 32.500 -0.028 0.000 1.329 175 K HN 0.090 nan 8.250 nan 0.000 0.430 176 Y N 1.827 122.270 120.300 0.239 0.000 2.320 176 Y HA 0.316 4.867 4.550 0.001 0.000 0.334 176 Y C 0.032 175.974 175.900 0.070 0.000 1.055 176 Y CA -0.307 57.912 58.100 0.198 0.000 1.143 176 Y CB 1.549 40.060 38.460 0.084 0.000 1.193 176 Y HN 0.505 nan 8.280 nan 0.000 0.477 177 D N 5.289 125.854 120.400 0.275 0.000 2.485 177 D HA 0.085 4.725 4.640 0.001 0.000 0.221 177 D C 1.146 177.567 176.300 0.201 0.000 1.112 177 D CA -0.166 53.941 54.000 0.178 0.000 0.911 177 D CB 0.565 41.462 40.800 0.161 0.000 1.019 177 D HN 0.576 nan 8.370 nan 0.000 0.516 178 I N 0.875 121.442 120.570 -0.004 0.000 2.953 178 I HA -0.180 3.991 4.170 0.001 0.000 0.271 178 I C 0.873 177.122 176.117 0.219 0.000 1.286 178 I CA 0.933 62.169 61.300 -0.107 0.000 1.449 178 I CB -0.657 37.199 38.000 -0.241 0.000 1.086 178 I HN 0.144 nan 8.210 nan 0.000 0.483 179 K N 0.606 121.126 120.400 0.200 0.000 2.284 179 K HA 0.031 4.352 4.320 0.001 0.000 0.198 179 K C 0.313 177.048 176.600 0.225 0.000 1.048 179 K CA 0.374 56.772 56.287 0.186 0.000 0.987 179 K CB 0.172 32.746 32.500 0.124 0.000 0.800 179 K HN 0.189 nan 8.250 nan 0.000 0.486 180 D N 1.615 122.188 120.400 0.288 0.000 2.485 180 D HA 0.122 4.763 4.640 0.001 0.000 0.229 180 D C -1.194 175.343 176.300 0.394 0.000 1.101 180 D CA -0.356 53.824 54.000 0.302 0.000 0.906 180 D CB 0.705 41.672 40.800 0.277 0.000 1.019 180 D HN -0.269 nan 8.370 nan 0.000 0.516 181 V N 2.435 122.489 119.914 0.233 0.000 2.481 181 V HA 0.612 4.732 4.120 0.001 0.000 0.286 181 V C 1.286 177.272 176.094 -0.180 0.000 1.042 181 V CA -0.669 61.652 62.300 0.034 0.000 0.928 181 V CB 1.826 33.642 31.823 -0.011 0.000 0.986 181 V HN 0.619 nan 8.190 nan 0.000 0.462 182 G N 2.454 110.815 108.800 -0.731 0.000 4.699 182 G HA2 0.398 4.358 3.960 0.001 0.000 0.308 182 G HA3 0.398 4.358 3.960 0.001 0.000 0.308 182 G C 0.459 175.051 174.900 -0.514 0.000 1.399 182 G CA 0.366 44.702 45.100 -1.274 0.000 1.221 182 G HN 0.853 nan 8.290 nan 0.000 0.596 183 V N -2.653 117.172 119.914 -0.149 0.000 3.605 183 V HA 0.283 4.403 4.120 0.001 0.000 0.284 183 V C 0.929 177.028 176.094 0.007 0.000 1.386 183 V CA 0.875 63.214 62.300 0.065 0.000 1.053 183 V CB 0.963 32.901 31.823 0.192 0.000 0.857 183 V HN 0.190 nan 8.190 nan 0.000 0.436 184 D N 1.892 122.270 120.400 -0.037 0.000 2.363 184 D HA 0.136 4.776 4.640 0.001 0.000 0.214 184 D C 0.608 176.899 176.300 -0.016 0.000 1.093 184 D CA 0.043 54.035 54.000 -0.013 0.000 0.837 184 D CB -0.107 40.694 40.800 0.002 0.000 0.948 184 D HN 0.827 nan 8.370 nan 0.000 0.507 185 N N -0.775 117.902 118.700 -0.037 0.000 2.413 185 N HA 0.341 5.082 4.740 0.001 0.000 0.266 185 N C 1.166 176.674 175.510 -0.004 0.000 1.238 185 N CA -0.120 52.923 53.050 -0.012 0.000 0.972 185 N CB 0.468 38.953 38.487 -0.004 0.000 1.210 185 N HN -0.151 nan 8.380 nan 0.000 0.547 186 A N -0.508 122.318 122.820 0.010 0.000 1.972 186 A HA 0.008 4.329 4.320 0.001 0.000 0.219 186 A C 2.008 179.602 177.584 0.016 0.000 1.169 186 A CA 1.744 53.790 52.037 0.015 0.000 0.635 186 A CB -1.675 17.336 19.000 0.018 0.000 0.810 186 A HN 0.798 nan 8.150 nan 0.000 0.446 187 G N -0.408 108.397 108.800 0.008 0.000 2.433 187 G HA2 0.002 3.963 3.960 0.001 0.000 0.216 187 G HA3 0.002 3.963 3.960 0.001 0.000 0.216 187 G C 1.795 176.683 174.900 -0.021 0.000 1.186 187 G CA 1.458 46.562 45.100 0.007 0.000 0.779 187 G HN 0.788 nan 8.290 nan 0.000 0.543 188 A N 0.974 123.754 122.820 -0.067 0.000 1.908 188 A HA -0.072 4.248 4.320 0.001 0.000 0.218 188 A C 2.315 179.854 177.584 -0.075 0.000 1.181 188 A CA 2.129 54.094 52.037 -0.120 0.000 0.627 188 A CB -0.417 18.523 19.000 -0.101 0.000 0.818 188 A HN 0.405 nan 8.150 nan 0.000 0.445 189 K N -0.328 120.056 120.400 -0.026 0.000 2.032 189 K HA -0.101 4.220 4.320 0.001 0.000 0.209 189 K C 2.334 178.942 176.600 0.013 0.000 1.048 189 K CA 1.220 57.505 56.287 -0.004 0.000 0.927 189 K CB -0.391 32.117 32.500 0.012 0.000 0.712 189 K HN 0.447 nan 8.250 nan 0.000 0.441 190 A N 1.400 124.254 122.820 0.057 0.000 1.908 190 A HA -0.116 4.205 4.320 0.001 0.000 0.218 190 A C 2.440 180.071 177.584 0.079 0.000 1.181 190 A CA 2.020 54.150 52.037 0.156 0.000 0.627 190 A CB -1.273 17.877 19.000 0.250 0.000 0.818 190 A HN 0.443 nan 8.150 nan 0.000 0.445 191 G N -0.250 108.499 108.800 -0.085 0.000 2.453 191 G HA2 -0.148 3.813 3.960 0.001 0.000 0.215 191 G HA3 -0.148 3.813 3.960 0.001 0.000 0.215 191 G C 1.468 176.168 174.900 -0.333 0.000 1.201 191 G CA 1.178 45.994 45.100 -0.474 0.000 0.784 191 G HN 0.478 nan 8.290 nan 0.000 0.545 192 L N 1.039 122.154 121.223 -0.180 0.000 2.083 192 L HA 0.002 4.343 4.340 0.001 0.000 0.209 192 L C 2.856 179.685 176.870 -0.068 0.000 1.083 192 L CA 2.427 57.204 54.840 -0.105 0.000 0.752 192 L CB -0.971 41.059 42.059 -0.049 0.000 0.899 192 L HN 0.197 nan 8.230 nan 0.000 0.433 193 T N -0.910 113.622 114.554 -0.036 0.000 2.777 193 T HA -0.199 4.152 4.350 0.001 0.000 0.266 193 T C 1.628 176.322 174.700 -0.011 0.000 1.040 193 T CA 1.675 63.773 62.100 -0.002 0.000 1.141 193 T CB -0.484 68.410 68.868 0.044 0.000 0.868 193 T HN 0.372 nan 8.240 nan 0.000 0.444 194 F N 1.448 121.304 119.950 -0.157 0.000 2.171 194 F HA -0.026 4.502 4.527 0.001 0.000 0.300 194 F C 1.888 177.598 175.800 -0.151 0.000 1.090 194 F CA 0.644 58.544 58.000 -0.167 0.000 1.293 194 F CB -0.364 38.387 39.000 -0.415 0.000 1.013 194 F HN 0.039 nan 8.300 nan 0.000 0.486 195 L N -0.158 120.992 121.223 -0.122 0.000 1.976 195 L HA -0.145 4.196 4.340 0.001 0.000 0.209 195 L C 2.302 179.114 176.870 -0.097 0.000 1.071 195 L CA 1.772 56.556 54.840 -0.094 0.000 0.746 195 L CB -1.132 40.891 42.059 -0.059 0.000 0.890 195 L HN 0.019 nan 8.230 nan 0.000 0.432 196 V N 0.292 120.159 119.914 -0.078 0.000 2.324 196 V HA -0.354 3.767 4.120 0.001 0.000 0.250 196 V C 2.322 178.366 176.094 -0.083 0.000 1.060 196 V CA 2.106 64.369 62.300 -0.061 0.000 1.042 196 V CB -0.945 30.855 31.823 -0.039 0.000 0.650 196 V HN 0.491 nan 8.190 nan 0.000 0.450 197 D N -0.107 120.215 120.400 -0.129 0.000 2.144 197 D HA -0.128 4.513 4.640 0.001 0.000 0.199 197 D C 2.119 178.339 176.300 -0.133 0.000 0.984 197 D CA 1.090 55.006 54.000 -0.139 0.000 0.834 197 D CB -0.290 40.398 40.800 -0.186 0.000 0.955 197 D HN 0.357 nan 8.370 nan 0.000 0.465 198 L N 0.283 121.391 121.223 -0.191 0.000 2.131 198 L HA -0.131 4.210 4.340 0.001 0.000 0.210 198 L C 2.394 179.279 176.870 0.025 0.000 1.092 198 L CA 0.713 55.531 54.840 -0.037 0.000 0.759 198 L CB -0.194 41.844 42.059 -0.034 0.000 0.903 198 L HN 0.059 nan 8.230 nan 0.000 0.435 199 I N -0.759 119.795 120.570 -0.026 0.000 2.333 199 I HA -0.223 3.948 4.170 0.001 0.000 0.246 199 I C 2.490 178.575 176.117 -0.053 0.000 1.106 199 I CA 0.977 62.259 61.300 -0.030 0.000 1.411 199 I CB -0.231 37.749 38.000 -0.033 0.000 1.082 199 I HN 0.160 nan 8.210 nan 0.000 0.420 200 K N 0.985 121.350 120.400 -0.058 0.000 2.103 200 K HA -0.148 4.173 4.320 0.001 0.000 0.207 200 K C 1.074 177.619 176.600 -0.092 0.000 1.048 200 K CA 1.407 57.657 56.287 -0.062 0.000 0.930 200 K CB -0.304 32.165 32.500 -0.051 0.000 0.716 200 K HN 0.450 nan 8.250 nan 0.000 0.444 201 N N 0.630 119.253 118.700 -0.128 0.000 2.362 201 N HA 0.005 4.745 4.740 0.001 0.000 0.204 201 N C -0.523 174.722 175.510 -0.441 0.000 1.166 201 N CA -0.109 52.788 53.050 -0.254 0.000 0.831 201 N CB 0.451 38.798 38.487 -0.233 0.000 1.008 201 N HN -0.009 nan 8.380 nan 0.000 0.472 202 K N -0.584 119.671 120.400 -0.242 0.000 3.472 202 K HA -0.233 4.088 4.320 0.001 0.000 0.315 202 K C 0.194 176.703 176.600 -0.152 0.000 1.320 202 K CA 0.922 57.099 56.287 -0.184 0.000 0.962 202 K CB -1.883 30.516 32.500 -0.168 0.000 1.251 202 K HN 0.547 nan 8.250 nan 0.000 0.443 203 H N -0.773 118.298 119.070 0.001 0.000 2.457 203 H HA 0.165 4.722 4.556 0.001 0.000 0.294 203 H C 1.152 176.503 175.328 0.037 0.000 1.064 203 H CA 1.023 57.086 56.048 0.025 0.000 1.330 203 H CB 0.230 30.008 29.762 0.027 0.000 1.395 203 H HN 0.278 nan 8.280 nan 0.000 0.541 204 M N -0.183 119.485 119.600 0.113 0.000 2.575 204 M HA 0.219 4.700 4.480 0.001 0.000 0.284 204 M C -0.525 175.778 176.300 0.004 0.000 1.253 204 M CA -0.659 54.679 55.300 0.063 0.000 0.861 204 M CB 3.168 35.810 32.600 0.070 0.000 1.733 204 M HN -0.098 nan 8.290 nan 0.000 0.462 205 N N 0.455 119.143 118.700 -0.019 0.000 2.392 205 N HA 0.450 5.191 4.740 0.001 0.000 0.283 205 N C 0.192 175.671 175.510 -0.053 0.000 1.003 205 N CA 0.107 53.138 53.050 -0.031 0.000 0.892 205 N CB 2.135 40.608 38.487 -0.023 0.000 1.193 205 N HN 0.835 nan 8.380 nan 0.000 0.487 206 A N 3.044 125.837 122.820 -0.044 0.000 2.076 206 A HA -0.142 4.178 4.320 0.001 0.000 0.220 206 A C 1.224 178.780 177.584 -0.047 0.000 1.160 206 A CA 1.342 53.351 52.037 -0.047 0.000 0.653 206 A CB -0.081 18.901 19.000 -0.030 0.000 0.801 206 A HN 0.776 nan 8.150 nan 0.000 0.455 207 D N -0.379 119.997 120.400 -0.039 0.000 2.347 207 D HA -0.001 4.640 4.640 0.001 0.000 0.213 207 D C 0.104 176.379 176.300 -0.042 0.000 0.985 207 D CA 0.454 54.435 54.000 -0.031 0.000 0.879 207 D CB -0.248 40.541 40.800 -0.019 0.000 0.919 207 D HN 0.266 nan 8.370 nan 0.000 0.526 208 T N 2.967 117.481 114.554 -0.065 0.000 2.866 208 T HA 0.042 4.393 4.350 0.001 0.000 0.293 208 T C 0.327 174.968 174.700 -0.098 0.000 1.005 208 T CA 0.261 62.313 62.100 -0.081 0.000 1.162 208 T CB 0.715 69.513 68.868 -0.116 0.000 0.968 208 T HN 0.240 nan 8.240 nan 0.000 0.530 209 D N 1.726 122.088 120.400 -0.064 0.000 2.687 209 D HA 0.118 4.759 4.640 0.001 0.000 0.264 209 D C 0.987 177.263 176.300 -0.040 0.000 1.091 209 D CA -0.919 53.053 54.000 -0.047 0.000 1.123 209 D CB 0.472 41.277 40.800 0.008 0.000 1.407 209 D HN 0.315 nan 8.370 nan 0.000 0.591 210 Y N 0.978 121.199 120.300 -0.132 0.000 2.081 210 Y HA -0.269 4.282 4.550 0.001 0.000 0.280 210 Y C 2.613 178.490 175.900 -0.039 0.000 1.163 210 Y CA 2.669 60.696 58.100 -0.121 0.000 1.135 210 Y CB -0.501 37.908 38.460 -0.085 0.000 0.970 210 Y HN 0.353 nan 8.280 nan 0.000 0.498 211 S N 0.194 116.046 115.700 0.254 0.000 2.353 211 S HA -0.203 4.267 4.470 0.001 0.000 0.222 211 S C 1.910 176.561 174.600 0.085 0.000 1.035 211 S CA 1.475 59.780 58.200 0.176 0.000 1.025 211 S CB -0.497 62.770 63.200 0.112 0.000 0.902 211 S HN 0.356 nan 8.310 nan 0.000 0.440 212 I N 2.179 122.775 120.570 0.044 0.000 2.039 212 I HA -0.238 3.933 4.170 0.001 0.000 0.233 212 I C 2.822 178.948 176.117 0.015 0.000 1.040 212 I CA 1.677 62.990 61.300 0.022 0.000 1.308 212 I CB -1.997 36.004 38.000 0.001 0.000 1.035 212 I HN 0.261 nan 8.210 nan 0.000 0.392 213 A N 0.457 123.263 122.820 -0.023 0.000 1.881 213 A HA -0.333 3.988 4.320 0.001 0.000 0.219 213 A C 2.382 179.971 177.584 0.008 0.000 1.215 213 A CA 2.592 54.616 52.037 -0.021 0.000 0.648 213 A CB -1.152 17.791 19.000 -0.095 0.000 0.832 213 A HN 0.625 nan 8.150 nan 0.000 0.455 214 E N -0.360 119.805 120.200 -0.059 0.000 2.130 214 E HA -0.160 4.191 4.350 0.001 0.000 0.196 214 E C 2.087 178.743 176.600 0.093 0.000 0.998 214 E CA 1.257 57.658 56.400 0.001 0.000 0.806 214 E CB -0.291 29.416 29.700 0.011 0.000 0.738 214 E HN 0.575 nan 8.360 nan 0.000 0.459 215 A N 1.198 124.064 122.820 0.078 0.000 1.873 215 A HA -0.024 4.297 4.320 0.001 0.000 0.215 215 A C 2.441 180.065 177.584 0.066 0.000 1.186 215 A CA 1.694 53.773 52.037 0.071 0.000 0.616 215 A CB -0.833 18.201 19.000 0.057 0.000 0.823 215 A HN 0.421 nan 8.150 nan 0.000 0.442 216 A N -1.388 121.475 122.820 0.072 0.000 1.940 216 A HA -0.074 4.247 4.320 0.001 0.000 0.219 216 A C 2.075 179.708 177.584 0.082 0.000 1.176 216 A CA 1.662 53.740 52.037 0.068 0.000 0.631 216 A CB -0.670 18.375 19.000 0.075 0.000 0.814 216 A HN 0.668 nan 8.150 nan 0.000 0.446 217 F N 1.035 120.982 119.950 -0.004 0.000 2.163 217 F HA -0.065 4.463 4.527 0.001 0.000 0.297 217 F C 1.832 177.622 175.800 -0.017 0.000 1.094 217 F CA 1.746 59.742 58.000 -0.006 0.000 1.290 217 F CB -0.275 38.716 39.000 -0.016 0.000 1.017 217 F HN 0.277 nan 8.300 nan 0.000 0.483 218 N N -0.000 118.745 118.700 0.075 0.000 2.571 218 N HA -0.083 4.658 4.740 0.001 0.000 0.189 218 N C 0.844 176.307 175.510 -0.079 0.000 1.154 218 N CA 0.283 53.322 53.050 -0.018 0.000 0.907 218 N CB -0.037 38.490 38.487 0.068 0.000 0.977 218 N HN 0.348 nan 8.380 nan 0.000 0.449 219 K N -0.149 120.200 120.400 -0.085 0.000 2.387 219 K HA 0.120 4.441 4.320 0.001 0.000 0.203 219 K C 0.753 177.288 176.600 -0.107 0.000 1.030 219 K CA -0.042 56.203 56.287 -0.070 0.000 1.099 219 K CB 1.033 33.517 32.500 -0.026 0.000 0.863 219 K HN 0.121 nan 8.250 nan 0.000 0.529 220 G N 2.211 110.889 108.800 -0.203 0.000 2.168 220 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 220 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 220 G C 0.490 175.318 174.900 -0.121 0.000 0.997 220 G CA 0.695 45.668 45.100 -0.212 0.000 0.708 220 G HN 0.480 nan 8.290 nan 0.000 0.520 221 E N -0.916 119.238 120.200 -0.077 0.000 2.299 221 E HA 0.109 4.460 4.350 0.001 0.000 0.193 221 E C 1.099 177.706 176.600 0.011 0.000 0.998 221 E CA 1.001 57.389 56.400 -0.020 0.000 0.851 221 E CB 0.350 30.051 29.700 0.001 0.000 0.795 221 E HN 0.355 nan 8.360 nan 0.000 0.492 222 T N -1.263 113.305 114.554 0.023 0.000 2.876 222 T HA 0.471 4.822 4.350 0.001 0.000 0.289 222 T C 0.448 175.225 174.700 0.129 0.000 1.014 222 T CA -0.183 61.979 62.100 0.104 0.000 0.986 222 T CB 1.693 70.669 68.868 0.180 0.000 1.021 222 T HN -0.012 nan 8.240 nan 0.000 0.458 223 A N 4.647 127.556 122.820 0.148 0.000 1.930 223 A HA 0.317 4.638 4.320 0.001 0.000 0.217 223 A C 0.899 178.704 177.584 0.367 0.000 1.175 223 A CA 1.013 53.160 52.037 0.183 0.000 0.627 223 A CB -0.257 18.822 19.000 0.131 0.000 0.815 223 A HN 0.760 nan 8.150 nan 0.000 0.443 224 M N -2.822 116.981 119.600 0.339 0.000 2.667 224 M HA 0.557 5.038 4.480 0.001 0.000 0.286 224 M C -0.499 175.891 176.300 0.151 0.000 1.270 224 M CA -0.357 55.109 55.300 0.276 0.000 0.826 224 M CB 2.457 35.118 32.600 0.101 0.000 1.743 224 M HN 0.079 nan 8.290 nan 0.000 0.460 225 T N 0.377 114.859 114.554 -0.119 0.000 2.749 225 T HA 0.723 5.074 4.350 0.001 0.000 0.310 225 T C -2.181 172.413 174.700 -0.177 0.000 1.496 225 T CA -0.576 61.434 62.100 -0.149 0.000 1.006 225 T CB 1.389 70.029 68.868 -0.379 0.000 1.457 225 T HN 0.584 nan 8.240 nan 0.000 0.497 226 I N 3.456 123.988 120.570 -0.063 0.000 2.447 226 I HA 0.575 4.746 4.170 0.001 0.000 0.287 226 I C -0.199 176.002 176.117 0.141 0.000 1.023 226 I CA -0.743 60.533 61.300 -0.041 0.000 1.083 226 I CB 1.851 39.753 38.000 -0.163 0.000 1.245 226 I HN 0.510 nan 8.210 nan 0.000 0.434 227 N N 2.760 121.500 118.700 0.067 0.000 3.106 227 N HA 0.519 5.260 4.740 0.001 0.000 0.253 227 N C -0.928 174.459 175.510 -0.205 0.000 1.506 227 N CA -0.370 52.750 53.050 0.118 0.000 0.876 227 N CB 2.404 40.875 38.487 -0.026 0.000 1.452 227 N HN 0.650 nan 8.380 nan 0.000 0.542 228 G N 0.083 108.441 108.800 -0.736 0.000 2.511 228 G HA2 0.458 4.419 3.960 0.001 0.000 0.316 228 G HA3 0.458 4.419 3.960 0.001 0.000 0.316 228 G C -1.886 171.976 174.900 -1.730 0.000 1.210 228 G CA -1.086 43.062 45.100 -1.587 0.000 0.969 228 G HN 0.328 nan 8.290 nan 0.000 0.492 229 P HA -0.134 nan 4.420 nan 0.000 0.217 229 P C 1.370 177.786 177.300 -1.472 0.000 1.148 229 P CA 1.689 63.506 63.100 -2.139 0.000 0.828 229 P CB -0.008 30.843 31.700 -1.414 0.000 0.783 230 W N -0.088 120.896 121.300 -0.526 0.000 2.387 230 W HA 0.021 4.682 4.660 0.001 0.000 0.272 230 W C 1.844 178.262 176.519 -0.168 0.000 1.224 230 W CA 0.905 58.086 57.345 -0.274 0.000 1.210 230 W CB -1.967 27.396 29.460 -0.162 0.000 1.125 230 W HN -0.131 nan 8.180 nan 0.000 0.572 231 A N 0.019 122.570 122.820 -0.449 0.000 2.167 231 A HA 0.028 4.348 4.320 0.001 0.000 0.214 231 A C 1.542 179.140 177.584 0.023 0.000 1.151 231 A CA 0.821 52.813 52.037 -0.075 0.000 0.735 231 A CB -1.131 17.796 19.000 -0.122 0.000 0.802 231 A HN 0.400 nan 8.150 nan 0.000 0.467 232 W N 0.363 121.597 121.300 -0.109 0.000 2.358 232 W HA -0.094 4.567 4.660 0.001 0.000 0.303 232 W C 2.566 179.057 176.519 -0.047 0.000 1.208 232 W CA 0.644 57.932 57.345 -0.096 0.000 1.274 232 W CB -1.572 27.896 29.460 0.014 0.000 1.138 232 W HN 0.321 nan 8.180 nan 0.000 0.515 233 S N 0.736 116.568 115.700 0.219 0.000 2.368 233 S HA -0.237 4.234 4.470 0.001 0.000 0.226 233 S C 1.668 176.325 174.600 0.096 0.000 1.044 233 S CA 1.965 60.251 58.200 0.142 0.000 1.062 233 S CB -0.499 62.757 63.200 0.094 0.000 0.931 233 S HN 0.242 nan 8.310 nan 0.000 0.440 234 N N 1.108 119.857 118.700 0.081 0.000 2.289 234 N HA 0.031 4.772 4.740 0.001 0.000 0.184 234 N C 1.564 177.096 175.510 0.037 0.000 1.016 234 N CA 0.847 53.935 53.050 0.064 0.000 0.872 234 N CB -0.400 38.138 38.487 0.085 0.000 0.973 234 N HN 0.471 nan 8.380 nan 0.000 0.433 235 I N 0.499 121.060 120.570 -0.015 0.000 2.406 235 I HA -0.153 4.018 4.170 0.001 0.000 0.249 235 I C 1.454 177.553 176.117 -0.030 0.000 1.122 235 I CA 0.729 61.959 61.300 -0.115 0.000 1.431 235 I CB -0.186 37.506 38.000 -0.512 0.000 1.087 235 I HN -0.093 nan 8.210 nan 0.000 0.424 236 D N 1.111 121.545 120.400 0.057 0.000 2.106 236 D HA -0.188 4.453 4.640 0.001 0.000 0.191 236 D C 2.198 178.557 176.300 0.097 0.000 0.997 236 D CA 2.279 56.375 54.000 0.160 0.000 0.834 236 D CB -0.478 40.418 40.800 0.161 0.000 0.956 236 D HN 0.355 nan 8.370 nan 0.000 0.448 237 T N -1.615 112.980 114.554 0.068 0.000 3.215 237 T HA 0.001 4.352 4.350 0.001 0.000 0.254 237 T C 1.503 176.225 174.700 0.036 0.000 1.149 237 T CA 0.784 62.913 62.100 0.048 0.000 1.042 237 T CB -0.237 68.657 68.868 0.042 0.000 0.966 237 T HN 0.060 nan 8.240 nan 0.000 0.534 238 S N 0.848 116.567 115.700 0.033 0.000 2.575 238 S HA 0.212 4.682 4.470 0.001 0.000 0.215 238 S C 0.942 175.544 174.600 0.004 0.000 0.966 238 S CA -0.357 57.851 58.200 0.013 0.000 0.911 238 S CB -0.483 62.717 63.200 0.000 0.000 0.780 238 S HN 0.650 nan 8.310 nan 0.000 0.514 239 K N -0.736 119.678 120.400 0.023 0.000 3.529 239 K HA -0.129 4.192 4.320 0.001 0.000 0.313 239 K C -0.424 176.179 176.600 0.006 0.000 1.316 239 K CA 0.788 57.084 56.287 0.014 0.000 0.988 239 K CB -2.391 30.109 32.500 -0.001 0.000 1.252 239 K HN 0.387 nan 8.250 nan 0.000 0.438 240 V N 1.846 121.766 119.914 0.010 0.000 2.649 240 V HA 0.098 4.219 4.120 0.001 0.000 0.292 240 V C 0.513 176.659 176.094 0.087 0.000 1.055 240 V CA -0.495 61.796 62.300 -0.016 0.000 1.023 240 V CB 1.393 33.143 31.823 -0.122 0.000 0.992 240 V HN 0.209 nan 8.190 nan 0.000 0.480 241 N N 4.211 122.921 118.700 0.017 0.000 2.558 241 N HA 0.286 5.027 4.740 0.001 0.000 0.233 241 N C -0.894 174.600 175.510 -0.028 0.000 1.038 241 N CA -0.435 52.603 53.050 -0.019 0.000 0.934 241 N CB 0.191 38.638 38.487 -0.067 0.000 1.175 241 N HN 0.578 nan 8.380 nan 0.000 0.512 242 Y N 0.717 120.923 120.300 -0.156 0.000 2.587 242 Y HA 0.911 5.462 4.550 0.001 0.000 0.337 242 Y C 0.251 175.917 175.900 -0.390 0.000 1.065 242 Y CA -1.597 56.374 58.100 -0.215 0.000 1.126 242 Y CB 0.866 39.339 38.460 0.022 0.000 1.279 242 Y HN 0.298 nan 8.280 nan 0.000 0.489 243 G N 0.402 108.790 108.800 -0.687 0.000 2.519 243 G HA2 0.587 4.548 3.960 0.001 0.000 0.307 243 G HA3 0.587 4.548 3.960 0.001 0.000 0.307 243 G C -2.119 172.643 174.900 -0.230 0.000 1.266 243 G CA -1.134 43.549 45.100 -0.696 0.000 0.970 243 G HN 0.668 nan 8.290 nan 0.000 0.481 244 V N 0.804 120.669 119.914 -0.081 0.000 2.407 244 V HA 0.711 4.832 4.120 0.001 0.000 0.291 244 V C 0.265 176.409 176.094 0.083 0.000 1.018 244 V CA -0.387 61.933 62.300 0.033 0.000 0.842 244 V CB 1.100 32.854 31.823 -0.115 0.000 0.996 244 V HN 0.931 nan 8.190 nan 0.000 0.426 245 T N 3.171 117.800 114.554 0.125 0.000 2.669 245 T HA 0.602 4.953 4.350 0.001 0.000 0.283 245 T C -0.561 174.135 174.700 -0.007 0.000 1.019 245 T CA -0.359 61.769 62.100 0.046 0.000 1.039 245 T CB 1.872 70.749 68.868 0.016 0.000 1.374 245 T HN 0.291 nan 8.240 nan 0.000 0.523 246 V N 2.848 122.737 119.914 -0.042 0.000 2.740 246 V HA 0.243 4.364 4.120 0.001 0.000 0.303 246 V C 0.630 176.668 176.094 -0.093 0.000 1.054 246 V CA -0.172 62.096 62.300 -0.054 0.000 1.106 246 V CB 0.098 31.887 31.823 -0.058 0.000 0.957 246 V HN 0.625 nan 8.190 nan 0.000 0.486 247 L N 6.963 128.135 121.223 -0.084 0.000 2.467 247 L HA 0.252 4.592 4.340 0.001 0.000 0.270 247 L C -1.716 175.053 176.870 -0.168 0.000 1.205 247 L CA -1.294 53.463 54.840 -0.138 0.000 0.828 247 L CB 0.297 42.317 42.059 -0.065 0.000 1.101 247 L HN 0.496 nan 8.230 nan 0.000 0.479 248 P HA 0.057 nan 4.420 nan 0.000 0.272 248 P C -0.573 176.693 177.300 -0.055 0.000 1.223 248 P CA -0.403 62.497 63.100 -0.334 0.000 0.784 248 P CB 0.547 31.825 31.700 -0.703 0.000 0.923 249 T N -0.913 113.663 114.554 0.038 0.000 2.874 249 T HA 0.531 4.881 4.350 0.001 0.000 0.281 249 T C -0.709 174.203 174.700 0.355 0.000 0.994 249 T CA -0.440 61.754 62.100 0.157 0.000 1.015 249 T CB 0.471 69.363 68.868 0.039 0.000 1.028 249 T HN 0.289 nan 8.240 nan 0.000 0.523 250 F N 1.391 121.385 119.950 0.073 0.000 2.539 250 F HA 0.497 5.025 4.527 0.001 0.000 0.318 250 F C 0.327 176.059 175.800 -0.114 0.000 1.135 250 F CA -1.355 56.598 58.000 -0.077 0.000 0.915 250 F CB 1.344 40.179 39.000 -0.275 0.000 1.176 250 F HN 0.904 nan 8.300 nan 0.000 0.440 251 K N 4.497 124.405 120.400 -0.821 0.000 3.077 251 K HA -0.190 4.131 4.320 0.001 0.000 0.264 251 K C 0.867 177.285 176.600 -0.304 0.000 1.008 251 K CA 0.821 56.716 56.287 -0.653 0.000 0.740 251 K CB -1.720 30.269 32.500 -0.853 0.000 1.273 251 K HN 1.460 nan 8.250 nan 0.000 0.477 252 G N -0.013 108.672 108.800 -0.192 0.000 2.166 252 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 252 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 252 G C -0.135 174.720 174.900 -0.075 0.000 0.986 252 G CA 1.122 46.157 45.100 -0.108 0.000 0.683 252 G HN 0.512 nan 8.290 nan 0.000 0.527 253 Q N -0.279 119.483 119.800 -0.065 0.000 2.377 253 Q HA 0.532 4.873 4.340 0.001 0.000 0.271 253 Q C -2.759 173.253 176.000 0.020 0.000 1.077 253 Q CA -2.371 53.416 55.803 -0.028 0.000 0.820 253 Q CB 2.373 31.088 28.738 -0.039 0.000 1.347 253 Q HN 0.113 nan 8.270 nan 0.000 0.444 254 P HA -0.003 nan 4.420 nan 0.000 0.268 254 P C -0.813 176.517 177.300 0.050 0.000 1.205 254 P CA 0.114 63.232 63.100 0.029 0.000 0.771 254 P CB 0.662 32.367 31.700 0.007 0.000 0.858 255 S N 2.516 118.269 115.700 0.088 0.000 2.564 255 S HA 0.122 4.593 4.470 0.001 0.000 0.278 255 S C 0.245 174.854 174.600 0.015 0.000 1.333 255 S CA -0.236 58.019 58.200 0.091 0.000 1.048 255 S CB -0.028 63.288 63.200 0.194 0.000 0.900 255 S HN 0.271 nan 8.310 nan 0.000 0.505 256 K N 3.988 124.359 120.400 -0.047 0.000 2.419 256 K HA 0.286 4.606 4.320 0.001 0.000 0.244 256 K C -2.642 173.942 176.600 -0.026 0.000 1.045 256 K CA -1.798 54.463 56.287 -0.044 0.000 1.004 256 K CB 1.133 33.590 32.500 -0.071 0.000 1.376 256 K HN 0.409 nan 8.250 nan 0.000 0.460 257 P HA 0.083 nan 4.420 nan 0.000 0.274 257 P C -0.585 176.819 177.300 0.173 0.000 1.231 257 P CA -0.386 62.753 63.100 0.065 0.000 0.790 257 P CB 0.555 32.254 31.700 -0.002 0.000 0.951 258 F N 1.391 121.477 119.950 0.227 0.000 2.445 258 F HA 0.101 4.628 4.527 0.001 0.000 0.359 258 F C 0.514 176.461 175.800 0.244 0.000 1.101 258 F CA -0.342 57.823 58.000 0.275 0.000 1.177 258 F CB 0.483 39.698 39.000 0.359 0.000 1.110 258 F HN -0.022 nan 8.300 nan 0.000 0.522 259 V N 4.638 124.862 119.914 0.515 0.000 2.432 259 V HA 0.505 4.626 4.120 0.001 0.000 0.271 259 V C 0.596 176.941 176.094 0.418 0.000 1.046 259 V CA -0.529 62.004 62.300 0.389 0.000 0.945 259 V CB 0.738 32.750 31.823 0.316 0.000 0.992 259 V HN 0.855 nan 8.190 nan 0.000 0.471 260 G N 3.427 112.446 108.800 0.365 0.000 2.416 260 G HA2 0.578 4.538 3.960 0.001 0.000 0.329 260 G HA3 0.578 4.538 3.960 0.001 0.000 0.329 260 G C -1.024 174.030 174.900 0.257 0.000 1.173 260 G CA -0.479 44.810 45.100 0.315 0.000 0.929 260 G HN 0.527 nan 8.290 nan 0.000 0.475 261 V N 3.596 123.716 119.914 0.344 0.000 2.294 261 V HA 0.170 4.291 4.120 0.001 0.000 0.272 261 V C 0.210 176.327 176.094 0.039 0.000 1.027 261 V CA -0.777 61.581 62.300 0.095 0.000 0.823 261 V CB 0.949 32.689 31.823 -0.138 0.000 1.030 261 V HN 0.715 nan 8.190 nan 0.000 0.457 262 L N 6.079 127.314 121.223 0.020 0.000 2.628 262 L HA 0.215 4.556 4.340 0.001 0.000 0.274 262 L C 0.370 177.235 176.870 -0.008 0.000 1.209 262 L CA 1.295 56.141 54.840 0.011 0.000 0.930 262 L CB 0.140 42.241 42.059 0.069 0.000 1.183 262 L HN 0.712 nan 8.230 nan 0.000 0.492 263 S N 3.273 118.921 115.700 -0.087 0.000 2.632 263 S HA 0.917 5.387 4.470 0.001 0.000 0.289 263 S C -0.783 173.663 174.600 -0.256 0.000 1.115 263 S CA -0.314 57.746 58.200 -0.234 0.000 0.889 263 S CB 1.864 64.722 63.200 -0.570 0.000 1.116 263 S HN 0.920 nan 8.310 nan 0.000 0.486 264 A N 1.044 123.678 122.820 -0.311 0.000 2.363 264 A HA 0.755 5.076 4.320 0.001 0.000 0.296 264 A C 0.143 177.750 177.584 0.037 0.000 1.237 264 A CA -0.564 51.158 52.037 -0.524 0.000 0.773 264 A CB 0.357 18.735 19.000 -1.036 0.000 1.153 264 A HN 0.895 nan 8.150 nan 0.000 0.473 265 G N 0.951 109.904 108.800 0.256 0.000 2.437 265 G HA2 0.599 4.560 3.960 0.001 0.000 0.319 265 G HA3 0.599 4.560 3.960 0.001 0.000 0.319 265 G C -0.533 174.395 174.900 0.048 0.000 1.158 265 G CA -0.633 44.627 45.100 0.266 0.000 0.899 265 G HN 0.668 nan 8.290 nan 0.000 0.502 266 I N 1.487 122.106 120.570 0.082 0.000 2.362 266 I HA 0.130 4.301 4.170 0.001 0.000 0.289 266 I C -0.040 176.102 176.117 0.041 0.000 0.994 266 I CA -0.968 60.364 61.300 0.053 0.000 1.158 266 I CB 1.596 39.657 38.000 0.102 0.000 1.315 266 I HN 0.336 nan 8.210 nan 0.000 0.451 267 N N 4.488 123.206 118.700 0.030 0.000 2.301 267 N HA -0.047 4.694 4.740 0.001 0.000 0.267 267 N C 0.928 176.451 175.510 0.023 0.000 1.304 267 N CA 0.395 53.486 53.050 0.068 0.000 0.851 267 N CB 1.344 39.841 38.487 0.016 0.000 1.070 267 N HN 0.810 nan 8.380 nan 0.000 0.483 268 A N 3.999 126.831 122.820 0.020 0.000 2.019 268 A HA -0.050 4.271 4.320 0.001 0.000 0.219 268 A C 1.860 179.428 177.584 -0.026 0.000 1.164 268 A CA 1.711 53.749 52.037 0.002 0.000 0.644 268 A CB -0.345 18.656 19.000 0.001 0.000 0.805 268 A HN 0.748 nan 8.150 nan 0.000 0.449 269 A N -0.665 122.121 122.820 -0.058 0.000 2.218 269 A HA 0.325 4.646 4.320 0.001 0.000 0.209 269 A C 1.399 178.945 177.584 -0.063 0.000 1.168 269 A CA 0.718 52.712 52.037 -0.072 0.000 0.804 269 A CB -0.483 18.449 19.000 -0.115 0.000 0.834 269 A HN 0.508 nan 8.150 nan 0.000 0.482 270 S N 1.270 116.939 115.700 -0.052 0.000 2.533 270 S HA 0.264 4.735 4.470 0.001 0.000 0.282 270 S C -1.421 173.162 174.600 -0.028 0.000 1.304 270 S CA -0.788 57.384 58.200 -0.046 0.000 1.063 270 S CB 0.768 63.945 63.200 -0.039 0.000 0.881 270 S HN 0.301 nan 8.310 nan 0.000 0.493 271 P HA 0.216 nan 4.420 nan 0.000 0.261 271 P C -0.414 176.881 177.300 -0.007 0.000 1.352 271 P CA -0.037 63.053 63.100 -0.017 0.000 0.891 271 P CB -0.022 31.665 31.700 -0.022 0.000 1.383 272 N N 0.256 118.951 118.700 -0.007 0.000 2.351 272 N HA 0.072 4.813 4.740 0.001 0.000 0.254 272 N C 1.077 176.597 175.510 0.017 0.000 1.241 272 N CA -0.287 52.767 53.050 0.005 0.000 0.883 272 N CB 0.594 39.078 38.487 -0.006 0.000 1.202 272 N HN -0.116 nan 8.380 nan 0.000 0.512 273 K N 1.570 121.982 120.400 0.020 0.000 2.030 273 K HA -0.189 4.132 4.320 0.001 0.000 0.222 273 K C 1.733 178.362 176.600 0.048 0.000 1.056 273 K CA 1.519 57.827 56.287 0.035 0.000 0.957 273 K CB -0.044 32.477 32.500 0.034 0.000 0.727 273 K HN 0.111 nan 8.250 nan 0.000 0.452 274 E N 0.314 120.543 120.200 0.048 0.000 2.049 274 E HA -0.183 4.167 4.350 0.001 0.000 0.198 274 E C 2.139 178.788 176.600 0.082 0.000 1.007 274 E CA 1.280 57.716 56.400 0.061 0.000 0.809 274 E CB -0.429 29.304 29.700 0.055 0.000 0.749 274 E HN 0.301 nan 8.360 nan 0.000 0.450 275 L N 0.317 121.594 121.223 0.091 0.000 2.079 275 L HA -0.217 4.124 4.340 0.001 0.000 0.210 275 L C 2.517 179.432 176.870 0.074 0.000 1.081 275 L CA 1.209 56.139 54.840 0.149 0.000 0.752 275 L CB -0.668 41.479 42.059 0.146 0.000 0.896 275 L HN 0.077 nan 8.230 nan 0.000 0.433 276 A N 0.541 123.377 122.820 0.026 0.000 1.858 276 A HA -0.223 4.098 4.320 0.001 0.000 0.216 276 A C 2.336 179.924 177.584 0.007 0.000 1.190 276 A CA 1.782 53.823 52.037 0.006 0.000 0.617 276 A CB -0.398 18.614 19.000 0.021 0.000 0.827 276 A HN 0.323 nan 8.150 nan 0.000 0.443 277 K N -0.608 119.803 120.400 0.018 0.000 2.063 277 K HA -0.218 4.102 4.320 0.001 0.000 0.208 277 K C 2.094 178.649 176.600 -0.075 0.000 1.048 277 K CA 1.633 57.898 56.287 -0.037 0.000 0.928 277 K CB -0.143 32.393 32.500 0.060 0.000 0.713 277 K HN 0.566 nan 8.250 nan 0.000 0.442 278 E N 1.022 121.248 120.200 0.044 0.000 2.023 278 E HA -0.220 4.130 4.350 0.001 0.000 0.196 278 E C 1.722 178.419 176.600 0.162 0.000 1.003 278 E CA 1.479 57.969 56.400 0.150 0.000 0.809 278 E CB -0.384 29.488 29.700 0.286 0.000 0.755 278 E HN 0.295 nan 8.360 nan 0.000 0.449 279 F N 0.458 120.291 119.950 -0.195 0.000 2.102 279 F HA -0.144 4.384 4.527 0.001 0.000 0.298 279 F C 1.880 177.581 175.800 -0.165 0.000 1.105 279 F CA 1.572 59.294 58.000 -0.462 0.000 1.239 279 F CB -0.165 38.217 39.000 -1.029 0.000 0.991 279 F HN 0.056 nan 8.300 nan 0.000 0.474 280 L N 0.179 121.222 121.223 -0.299 0.000 1.976 280 L HA -0.212 4.129 4.340 0.001 0.000 0.209 280 L C 2.490 179.111 176.870 -0.414 0.000 1.071 280 L CA 1.959 56.527 54.840 -0.453 0.000 0.746 280 L CB -0.946 40.724 42.059 -0.649 0.000 0.890 280 L HN 0.163 nan 8.230 nan 0.000 0.432 281 E N 0.061 119.983 120.200 -0.462 0.000 2.072 281 E HA -0.155 4.196 4.350 0.001 0.000 0.191 281 E C 1.537 178.114 176.600 -0.039 0.000 0.985 281 E CA 1.137 57.294 56.400 -0.406 0.000 0.801 281 E CB -0.084 29.136 29.700 -0.800 0.000 0.750 281 E HN 0.503 nan 8.360 nan 0.000 0.452 282 N N -0.931 117.764 118.700 -0.008 0.000 2.299 282 N HA 0.019 4.760 4.740 0.001 0.000 0.187 282 N C 0.572 176.005 175.510 -0.128 0.000 1.099 282 N CA 0.543 53.613 53.050 0.033 0.000 0.867 282 N CB 0.470 39.027 38.487 0.116 0.000 0.974 282 N HN 0.209 nan 8.380 nan 0.000 0.477 283 Y N -0.382 119.818 120.300 -0.165 0.000 2.736 283 Y HA 0.206 4.757 4.550 0.001 0.000 0.272 283 Y C 1.756 177.462 175.900 -0.323 0.000 1.118 283 Y CA -0.245 57.729 58.100 -0.209 0.000 1.248 283 Y CB -0.140 38.193 38.460 -0.211 0.000 1.437 283 Y HN -0.134 nan 8.280 nan 0.000 0.481 284 L N 0.166 121.159 121.223 -0.383 0.000 2.049 284 L HA 0.117 4.457 4.340 0.001 0.000 0.203 284 L C 0.797 177.593 176.870 -0.123 0.000 1.074 284 L CA 1.703 56.367 54.840 -0.294 0.000 0.749 284 L CB -0.609 41.237 42.059 -0.355 0.000 0.907 284 L HN 0.082 nan 8.230 nan 0.000 0.439 285 L N 1.635 122.826 121.223 -0.054 0.000 2.511 285 L HA 0.152 4.493 4.340 0.001 0.000 0.239 285 L C -0.101 176.784 176.870 0.025 0.000 1.400 285 L CA 0.001 54.869 54.840 0.047 0.000 1.226 285 L CB -1.564 40.638 42.059 0.238 0.000 1.475 285 L HN 0.451 nan 8.230 nan 0.000 0.428 286 T N -6.187 108.328 114.554 -0.064 0.000 2.812 286 T HA 0.297 4.647 4.350 0.001 0.000 0.294 286 T C 0.461 175.050 174.700 -0.186 0.000 1.159 286 T CA -0.836 61.209 62.100 -0.091 0.000 1.008 286 T CB 1.952 70.755 68.868 -0.109 0.000 1.289 286 T HN -0.052 nan 8.240 nan 0.000 0.514 287 D N 0.482 120.772 120.400 -0.182 0.000 2.117 287 D HA -0.015 4.626 4.640 0.001 0.000 0.198 287 D C 1.828 177.891 176.300 -0.395 0.000 0.982 287 D CA 1.450 55.249 54.000 -0.334 0.000 0.828 287 D CB -0.121 40.625 40.800 -0.090 0.000 0.967 287 D HN 0.751 nan 8.370 nan 0.000 0.464 288 E N 0.441 120.519 120.200 -0.204 0.000 2.072 288 E HA -0.026 4.324 4.350 0.001 0.000 0.191 288 E C 2.159 178.671 176.600 -0.147 0.000 0.985 288 E CA 1.192 57.507 56.400 -0.141 0.000 0.801 288 E CB -0.722 28.931 29.700 -0.079 0.000 0.750 288 E HN 0.274 nan 8.360 nan 0.000 0.452 289 G N 1.556 110.264 108.800 -0.153 0.000 2.552 289 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 289 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 289 G C 1.519 176.333 174.900 -0.143 0.000 1.240 289 G CA 0.972 46.002 45.100 -0.118 0.000 0.796 289 G HN 0.159 nan 8.290 nan 0.000 0.568 290 L N 0.509 121.595 121.223 -0.228 0.000 2.129 290 L HA -0.122 4.218 4.340 0.001 0.000 0.212 290 L C 2.759 179.493 176.870 -0.226 0.000 1.087 290 L CA 1.650 56.364 54.840 -0.211 0.000 0.757 290 L CB -0.490 41.414 42.059 -0.257 0.000 0.896 290 L HN 0.456 nan 8.230 nan 0.000 0.434 291 E N 0.547 120.501 120.200 -0.409 0.000 2.051 291 E HA -0.240 4.111 4.350 0.001 0.000 0.192 291 E C 2.281 178.874 176.600 -0.012 0.000 0.991 291 E CA 1.236 57.544 56.400 -0.153 0.000 0.799 291 E CB -0.006 29.608 29.700 -0.144 0.000 0.748 291 E HN 0.432 nan 8.360 nan 0.000 0.449 292 A N 0.624 123.423 122.820 -0.036 0.000 1.873 292 A HA -0.204 4.117 4.320 0.001 0.000 0.218 292 A C 2.444 180.036 177.584 0.013 0.000 1.193 292 A CA 1.939 53.979 52.037 0.005 0.000 0.629 292 A CB -0.987 18.022 19.000 0.015 0.000 0.826 292 A HN 0.241 nan 8.150 nan 0.000 0.447 293 V N 0.565 120.481 119.914 0.003 0.000 2.255 293 V HA -0.299 3.822 4.120 0.001 0.000 0.247 293 V C 2.416 178.525 176.094 0.026 0.000 1.051 293 V CA 2.467 64.769 62.300 0.002 0.000 1.018 293 V CB -1.232 30.589 31.823 -0.003 0.000 0.641 293 V HN 0.760 nan 8.190 nan 0.000 0.445 294 N N 0.956 119.699 118.700 0.072 0.000 2.149 294 N HA -0.225 4.516 4.740 0.001 0.000 0.188 294 N C 1.647 177.224 175.510 0.112 0.000 1.019 294 N CA 1.581 54.706 53.050 0.125 0.000 0.857 294 N CB -0.237 38.398 38.487 0.246 0.000 0.997 294 N HN 0.684 nan 8.380 nan 0.000 0.426 295 K N -1.390 119.067 120.400 0.095 0.000 2.505 295 K HA 0.005 4.326 4.320 0.001 0.000 0.192 295 K C 0.545 177.176 176.600 0.051 0.000 1.025 295 K CA 0.728 57.066 56.287 0.085 0.000 1.086 295 K CB 0.432 32.981 32.500 0.081 0.000 0.840 295 K HN 0.179 nan 8.250 nan 0.000 0.514 296 D N 1.096 121.510 120.400 0.024 0.000 2.735 296 D HA 0.042 4.683 4.640 0.001 0.000 0.267 296 D C -0.268 176.022 176.300 -0.017 0.000 1.081 296 D CA 0.802 54.789 54.000 -0.023 0.000 0.980 296 D CB 0.595 41.350 40.800 -0.074 0.000 1.129 296 D HN -0.118 nan 8.370 nan 0.000 0.459 297 K N 0.901 121.295 120.400 -0.009 0.000 2.578 297 K HA 0.397 4.718 4.320 0.001 0.000 0.250 297 K C -2.709 173.914 176.600 0.039 0.000 0.955 297 K CA -2.182 54.116 56.287 0.018 0.000 0.825 297 K CB 1.864 34.361 32.500 -0.006 0.000 1.151 297 K HN -0.001 nan 8.250 nan 0.000 0.432 298 P HA 0.014 nan 4.420 nan 0.000 0.260 298 P C 0.683 177.954 177.300 -0.048 0.000 1.172 298 P CA 0.228 63.339 63.100 0.019 0.000 0.760 298 P CB 0.520 32.224 31.700 0.006 0.000 0.773 299 L N 2.328 123.569 121.223 0.030 0.000 2.313 299 L HA 0.094 4.434 4.340 0.001 0.000 0.214 299 L C 1.677 178.544 176.870 -0.005 0.000 1.119 299 L CA 1.274 56.143 54.840 0.049 0.000 0.809 299 L CB -0.760 41.364 42.059 0.109 0.000 0.933 299 L HN 0.758 nan 8.230 nan 0.000 0.449 300 G N -0.109 108.657 108.800 -0.057 0.000 2.662 300 G HA2 -0.231 3.729 3.960 0.001 0.000 0.236 300 G HA3 -0.231 3.729 3.960 0.001 0.000 0.236 300 G C -0.133 174.796 174.900 0.048 0.000 1.212 300 G CA -0.222 44.838 45.100 -0.066 0.000 0.968 300 G HN 0.401 nan 8.290 nan 0.000 0.576 301 A N 0.931 123.777 122.820 0.044 0.000 2.478 301 A HA 0.738 5.059 4.320 0.001 0.000 0.327 301 A C 0.778 178.394 177.584 0.053 0.000 1.431 301 A CA 0.572 52.632 52.037 0.038 0.000 1.014 301 A CB -0.130 18.877 19.000 0.011 0.000 1.143 301 A HN 2.255 nan 8.150 nan 0.000 0.532 302 V N 0.407 120.372 119.914 0.085 0.000 2.963 302 V HA 0.486 4.607 4.120 0.001 0.000 0.306 302 V C 1.137 177.319 176.094 0.147 0.000 1.077 302 V CA 0.422 62.801 62.300 0.132 0.000 1.124 302 V CB 0.784 32.741 31.823 0.224 0.000 0.987 302 V HN 1.016 nan 8.190 nan 0.000 0.487 303 A N 3.296 126.192 122.820 0.126 0.000 2.169 303 A HA 0.306 4.627 4.320 0.001 0.000 0.212 303 A C 1.053 178.723 177.584 0.143 0.000 1.153 303 A CA 0.256 52.383 52.037 0.150 0.000 0.756 303 A CB -0.391 18.597 19.000 -0.019 0.000 0.813 303 A HN 1.009 nan 8.150 nan 0.000 0.471 304 L N 1.033 122.317 121.223 0.102 0.000 2.342 304 L HA 0.220 4.561 4.340 0.001 0.000 0.285 304 L C 1.055 177.961 176.870 0.059 0.000 1.095 304 L CA 0.013 54.869 54.840 0.028 0.000 0.843 304 L CB 0.154 42.243 42.059 0.051 0.000 1.201 304 L HN 0.275 nan 8.230 nan 0.000 0.445 305 K N 1.564 121.897 120.400 -0.112 0.000 2.049 305 K HA -0.285 4.035 4.320 0.001 0.000 0.219 305 K C 2.012 178.615 176.600 0.005 0.000 1.056 305 K CA 2.237 58.426 56.287 -0.164 0.000 0.946 305 K CB -0.439 31.834 32.500 -0.379 0.000 0.723 305 K HN 0.899 nan 8.250 nan 0.000 0.453 306 S N 0.395 116.096 115.700 0.002 0.000 2.374 306 S HA -0.254 4.217 4.470 0.001 0.000 0.227 306 S C 2.088 176.770 174.600 0.136 0.000 1.037 306 S CA 1.466 59.698 58.200 0.053 0.000 1.024 306 S CB -0.661 62.563 63.200 0.040 0.000 0.861 306 S HN 0.383 nan 8.310 nan 0.000 0.456 307 Y N 3.296 123.606 120.300 0.016 0.000 2.365 307 Y HA 0.086 4.637 4.550 0.001 0.000 0.293 307 Y C 2.326 178.262 175.900 0.059 0.000 1.119 307 Y CA 1.166 59.286 58.100 0.034 0.000 1.203 307 Y CB -0.524 37.955 38.460 0.031 0.000 1.026 307 Y HN 0.519 nan 8.280 nan 0.000 0.549 308 E N 0.351 120.586 120.200 0.057 0.000 2.268 308 E HA -0.225 4.126 4.350 0.001 0.000 0.195 308 E C 1.817 178.399 176.600 -0.030 0.000 0.995 308 E CA 1.660 58.056 56.400 -0.006 0.000 0.836 308 E CB -0.644 29.137 29.700 0.135 0.000 0.763 308 E HN 0.650 nan 8.360 nan 0.000 0.491 309 E N 0.812 121.019 120.200 0.012 0.000 2.152 309 E HA -0.239 4.112 4.350 0.001 0.000 0.192 309 E C 2.043 178.618 176.600 -0.042 0.000 0.983 309 E CA 1.080 57.483 56.400 0.006 0.000 0.818 309 E CB -0.107 29.612 29.700 0.031 0.000 0.758 309 E HN 0.496 nan 8.360 nan 0.000 0.467 310 E N -0.392 119.757 120.200 -0.086 0.000 2.274 310 E HA -0.135 4.216 4.350 0.001 0.000 0.194 310 E C 1.285 177.789 176.600 -0.159 0.000 0.996 310 E CA 0.591 56.931 56.400 -0.101 0.000 0.840 310 E CB 0.244 29.903 29.700 -0.068 0.000 0.772 310 E HN 0.259 nan 8.360 nan 0.000 0.491 311 L N -0.494 120.585 121.223 -0.241 0.000 2.616 311 L HA 0.266 4.607 4.340 0.001 0.000 0.229 311 L C 1.920 178.734 176.870 -0.094 0.000 1.110 311 L CA 0.593 55.320 54.840 -0.189 0.000 0.884 311 L CB 0.071 41.963 42.059 -0.279 0.000 1.115 311 L HN 0.041 nan 8.230 nan 0.000 0.481 312 A N -0.032 122.744 122.820 -0.075 0.000 1.997 312 A HA -0.206 4.114 4.320 0.001 0.000 0.221 312 A C 2.006 179.567 177.584 -0.038 0.000 1.172 312 A CA 1.507 53.520 52.037 -0.041 0.000 0.645 312 A CB -0.344 18.642 19.000 -0.024 0.000 0.813 312 A HN 0.223 nan 8.150 nan 0.000 0.454 313 K N 0.757 121.132 120.400 -0.043 0.000 2.555 313 K HA -0.017 4.304 4.320 0.001 0.000 0.193 313 K C -0.069 176.498 176.600 -0.054 0.000 1.032 313 K CA 0.098 56.359 56.287 -0.043 0.000 1.004 313 K CB -0.409 32.068 32.500 -0.039 0.000 0.804 313 K HN 0.484 nan 8.250 nan 0.000 0.496 314 D N 2.242 122.608 120.400 -0.056 0.000 2.336 314 D HA 0.046 4.686 4.640 0.001 0.000 0.249 314 D C -1.418 174.824 176.300 -0.097 0.000 1.213 314 D CA -2.203 51.749 54.000 -0.080 0.000 0.870 314 D CB 1.469 42.233 40.800 -0.060 0.000 1.076 314 D HN -0.082 nan 8.370 nan 0.000 0.483 315 P HA -0.177 nan 4.420 nan 0.000 0.218 315 P C 1.037 178.246 177.300 -0.151 0.000 1.146 315 P CA 0.961 63.987 63.100 -0.124 0.000 0.813 315 P CB 0.438 32.056 31.700 -0.137 0.000 0.778 316 R N -0.528 119.812 120.500 -0.266 0.000 2.090 316 R HA 0.049 4.390 4.340 0.001 0.000 0.228 316 R C 2.605 178.865 176.300 -0.067 0.000 1.110 316 R CA 0.995 56.856 56.100 -0.397 0.000 0.973 316 R CB -0.597 29.028 30.300 -1.125 0.000 0.869 316 R HN 0.263 nan 8.270 nan 0.000 0.440 317 I N 0.466 121.052 120.570 0.025 0.000 2.500 317 I HA -0.135 4.036 4.170 0.001 0.000 0.252 317 I C 2.465 178.624 176.117 0.070 0.000 1.142 317 I CA 0.710 62.108 61.300 0.164 0.000 1.451 317 I CB -0.314 37.760 38.000 0.122 0.000 1.093 317 I HN 0.162 nan 8.210 nan 0.000 0.430 318 A N 1.009 123.835 122.820 0.010 0.000 1.930 318 A HA -0.108 4.213 4.320 0.001 0.000 0.217 318 A C 2.554 180.140 177.584 0.004 0.000 1.175 318 A CA 1.697 53.730 52.037 -0.006 0.000 0.627 318 A CB -0.629 18.354 19.000 -0.028 0.000 0.815 318 A HN 0.403 nan 8.150 nan 0.000 0.443 319 A N -0.991 121.835 122.820 0.011 0.000 1.930 319 A HA -0.055 4.266 4.320 0.001 0.000 0.217 319 A C 2.282 179.897 177.584 0.052 0.000 1.175 319 A CA 2.201 54.251 52.037 0.022 0.000 0.627 319 A CB -1.156 17.856 19.000 0.020 0.000 0.815 319 A HN 0.421 nan 8.150 nan 0.000 0.443 320 T N 0.173 114.788 114.554 0.102 0.000 2.708 320 T HA -0.161 4.189 4.350 0.001 0.000 0.266 320 T C 1.959 176.690 174.700 0.052 0.000 1.037 320 T CA 1.864 64.027 62.100 0.104 0.000 1.146 320 T CB -0.329 68.634 68.868 0.159 0.000 0.865 320 T HN 0.459 nan 8.240 nan 0.000 0.435 321 M N 0.818 120.437 119.600 0.033 0.000 2.080 321 M HA -0.136 4.345 4.480 0.001 0.000 0.260 321 M C 2.462 178.757 176.300 -0.008 0.000 1.068 321 M CA 1.681 56.980 55.300 -0.002 0.000 1.109 321 M CB -0.378 32.206 32.600 -0.025 0.000 1.342 321 M HN 0.302 nan 8.290 nan 0.000 0.405 322 E N 0.628 120.825 120.200 -0.005 0.000 2.058 322 E HA -0.223 4.128 4.350 0.001 0.000 0.194 322 E C 1.686 178.285 176.600 -0.002 0.000 0.997 322 E CA 1.359 57.752 56.400 -0.011 0.000 0.801 322 E CB 0.026 29.718 29.700 -0.013 0.000 0.746 322 E HN 0.464 nan 8.360 nan 0.000 0.450 323 N N 0.160 118.865 118.700 0.009 0.000 2.309 323 N HA -0.125 4.616 4.740 0.001 0.000 0.182 323 N C 1.574 177.102 175.510 0.029 0.000 1.018 323 N CA 1.081 54.140 53.050 0.014 0.000 0.876 323 N CB -0.144 38.352 38.487 0.015 0.000 0.972 323 N HN 0.254 nan 8.380 nan 0.000 0.434 324 A N 0.773 123.613 122.820 0.034 0.000 1.929 324 A HA -0.103 4.218 4.320 0.001 0.000 0.216 324 A C 2.155 179.762 177.584 0.038 0.000 1.176 324 A CA 0.918 52.987 52.037 0.055 0.000 0.628 324 A CB -0.319 18.712 19.000 0.051 0.000 0.816 324 A HN 0.138 nan 8.150 nan 0.000 0.444 325 Q N 0.178 119.979 119.800 0.002 0.000 2.230 325 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 325 Q C 1.335 177.336 176.000 0.002 0.000 0.963 325 Q CA 1.241 57.033 55.803 -0.019 0.000 0.866 325 Q CB -0.065 28.647 28.738 -0.043 0.000 0.931 325 Q HN 0.701 nan 8.270 nan 0.000 0.452 326 K N -0.615 119.791 120.400 0.009 0.000 2.426 326 K HA 0.108 4.429 4.320 0.001 0.000 0.193 326 K C 0.922 177.538 176.600 0.026 0.000 1.028 326 K CA 0.346 56.640 56.287 0.011 0.000 1.047 326 K CB 0.510 33.013 32.500 0.004 0.000 0.821 326 K HN 0.086 nan 8.250 nan 0.000 0.513 327 G N 0.585 109.413 108.800 0.048 0.000 2.702 327 G HA2 0.269 4.230 3.960 0.001 0.000 0.254 327 G HA3 0.269 4.230 3.960 0.001 0.000 0.254 327 G C -0.717 174.248 174.900 0.109 0.000 1.380 327 G CA -0.445 44.696 45.100 0.067 0.000 1.042 327 G HN -0.096 nan 8.290 nan 0.000 0.557 328 E N -0.824 119.470 120.200 0.157 0.000 2.256 328 E HA 0.334 4.685 4.350 0.001 0.000 0.267 328 E C -1.039 175.811 176.600 0.416 0.000 0.892 328 E CA -0.868 55.682 56.400 0.249 0.000 0.775 328 E CB 2.887 32.716 29.700 0.215 0.000 1.207 328 E HN 0.279 nan 8.360 nan 0.000 0.420 329 I N 2.104 122.909 120.570 0.391 0.000 2.496 329 I HA 0.075 4.246 4.170 0.001 0.000 0.285 329 I C 0.195 176.559 176.117 0.410 0.000 1.080 329 I CA 0.081 61.618 61.300 0.396 0.000 1.404 329 I CB 0.216 38.408 38.000 0.321 0.000 1.403 329 I HN 0.460 nan 8.210 nan 0.000 0.539 330 M N 8.980 128.801 119.600 0.369 0.000 2.248 330 M HA 0.233 4.713 4.480 0.001 0.000 0.337 330 M C -2.077 174.226 176.300 0.005 0.000 1.121 330 M CA -1.200 54.087 55.300 -0.020 0.000 1.155 330 M CB -0.027 32.415 32.600 -0.262 0.000 1.514 330 M HN 0.410 nan 8.290 nan 0.000 0.452 331 P HA 0.122 nan 4.420 nan 0.000 0.276 331 P C -0.518 176.637 177.300 -0.241 0.000 1.244 331 P CA -0.270 62.570 63.100 -0.434 0.000 0.801 331 P CB 0.452 31.493 31.700 -1.099 0.000 1.006 332 N N 1.047 119.692 118.700 -0.091 0.000 2.203 332 N HA 0.048 4.789 4.740 0.001 0.000 0.207 332 N C 0.369 175.847 175.510 -0.053 0.000 1.130 332 N CA -0.251 52.780 53.050 -0.031 0.000 0.861 332 N CB -0.822 37.751 38.487 0.144 0.000 1.005 332 N HN 0.381 nan 8.380 nan 0.000 0.507 333 I N -2.645 117.870 120.570 -0.092 0.000 2.892 333 I HA 0.245 4.416 4.170 0.001 0.000 0.287 333 I C -1.505 174.542 176.117 -0.116 0.000 1.205 333 I CA -1.523 59.749 61.300 -0.047 0.000 1.409 333 I CB 0.376 38.289 38.000 -0.146 0.000 1.367 333 I HN -0.286 nan 8.210 nan 0.000 0.597 334 P HA -0.195 nan 4.420 nan 0.000 0.216 334 P C 1.123 178.396 177.300 -0.044 0.000 1.150 334 P CA 1.582 64.631 63.100 -0.086 0.000 0.843 334 P CB 0.028 31.707 31.700 -0.036 0.000 0.787 335 Q N -2.044 117.712 119.800 -0.074 0.000 2.364 335 Q HA -0.062 4.279 4.340 0.001 0.000 0.207 335 Q C 1.962 178.061 176.000 0.166 0.000 0.970 335 Q CA 0.947 56.755 55.803 0.008 0.000 0.888 335 Q CB -0.836 27.797 28.738 -0.174 0.000 0.951 335 Q HN 0.185 nan 8.270 nan 0.000 0.469 336 M N -0.190 119.453 119.600 0.072 0.000 2.106 336 M HA -0.189 4.292 4.480 0.001 0.000 0.259 336 M C 1.866 178.253 176.300 0.145 0.000 1.068 336 M CA 1.533 56.877 55.300 0.072 0.000 1.100 336 M CB -0.938 31.617 32.600 -0.075 0.000 1.351 336 M HN 0.140 nan 8.290 nan 0.000 0.404 337 S N 0.542 116.332 115.700 0.150 0.000 2.370 337 S HA -0.114 4.357 4.470 0.001 0.000 0.226 337 S C 2.040 176.793 174.600 0.255 0.000 1.033 337 S CA 1.354 59.646 58.200 0.153 0.000 1.011 337 S CB -0.454 62.844 63.200 0.163 0.000 0.852 337 S HN 0.605 nan 8.310 nan 0.000 0.457 338 A N 1.236 124.246 122.820 0.317 0.000 1.883 338 A HA -0.131 4.189 4.320 0.001 0.000 0.217 338 A C 1.915 179.661 177.584 0.271 0.000 1.186 338 A CA 1.760 54.004 52.037 0.345 0.000 0.624 338 A CB -0.974 18.186 19.000 0.266 0.000 0.822 338 A HN 0.521 nan 8.150 nan 0.000 0.444 339 F N -0.841 119.137 119.950 0.047 0.000 2.069 339 F HA -0.215 4.313 4.527 0.001 0.000 0.298 339 F C 2.074 177.786 175.800 -0.147 0.000 1.113 339 F CA 1.850 59.747 58.000 -0.171 0.000 1.214 339 F CB -0.659 38.056 39.000 -0.476 0.000 0.978 339 F HN 0.406 nan 8.300 nan 0.000 0.474 340 W N -0.635 120.499 121.300 -0.277 0.000 2.335 340 W HA -0.254 4.407 4.660 0.001 0.000 0.311 340 W C 2.507 178.838 176.519 -0.314 0.000 1.213 340 W CA 1.564 58.656 57.345 -0.421 0.000 1.274 340 W CB -0.985 28.297 29.460 -0.296 0.000 1.148 340 W HN 0.099 nan 8.180 nan 0.000 0.498 341 Y N -0.098 120.284 120.300 0.136 0.000 2.128 341 Y HA -0.314 4.237 4.550 0.001 0.000 0.284 341 Y C 2.558 178.461 175.900 0.005 0.000 1.154 341 Y CA 1.271 59.413 58.100 0.070 0.000 1.149 341 Y CB -1.089 37.410 38.460 0.064 0.000 0.976 341 Y HN -0.047 nan 8.280 nan 0.000 0.505 342 A N -0.302 122.585 122.820 0.113 0.000 1.883 342 A HA -0.178 4.143 4.320 0.001 0.000 0.217 342 A C 2.309 179.864 177.584 -0.047 0.000 1.186 342 A CA 2.096 54.144 52.037 0.017 0.000 0.624 342 A CB -1.207 17.783 19.000 -0.016 0.000 0.822 342 A HN 0.259 nan 8.150 nan 0.000 0.444 343 V N -0.181 119.613 119.914 -0.201 0.000 2.626 343 V HA -0.193 3.928 4.120 0.001 0.000 0.252 343 V C 2.557 178.674 176.094 0.039 0.000 1.067 343 V CA 1.961 64.182 62.300 -0.131 0.000 1.081 343 V CB -0.846 30.772 31.823 -0.342 0.000 0.686 343 V HN 0.587 nan 8.190 nan 0.000 0.468 344 R N 0.063 120.608 120.500 0.075 0.000 2.070 344 R HA -0.173 4.168 4.340 0.001 0.000 0.233 344 R C 2.456 178.815 176.300 0.098 0.000 1.137 344 R CA 2.232 58.405 56.100 0.123 0.000 0.945 344 R CB -0.550 29.837 30.300 0.144 0.000 0.845 344 R HN 0.517 nan 8.270 nan 0.000 0.430 345 T N 0.835 115.442 114.554 0.088 0.000 2.580 345 T HA -0.215 4.136 4.350 0.001 0.000 0.265 345 T C 1.842 176.575 174.700 0.054 0.000 1.063 345 T CA 1.739 63.879 62.100 0.067 0.000 1.170 345 T CB -0.538 68.365 68.868 0.059 0.000 0.863 345 T HN 0.488 nan 8.240 nan 0.000 0.418 346 A N 0.790 123.639 122.820 0.048 0.000 1.903 346 A HA -0.137 4.184 4.320 0.001 0.000 0.219 346 A C 2.623 180.238 177.584 0.052 0.000 1.191 346 A CA 1.999 54.063 52.037 0.045 0.000 0.638 346 A CB -1.189 17.836 19.000 0.042 0.000 0.823 346 A HN 0.373 nan 8.150 nan 0.000 0.451 347 V N -0.167 119.790 119.914 0.072 0.000 2.379 347 V HA -0.223 3.898 4.120 0.001 0.000 0.245 347 V C 2.417 178.544 176.094 0.055 0.000 1.044 347 V CA 1.836 64.181 62.300 0.076 0.000 1.036 347 V CB -0.596 31.300 31.823 0.122 0.000 0.664 347 V HN 0.572 nan 8.190 nan 0.000 0.453 348 I N 0.530 121.135 120.570 0.058 0.000 2.208 348 I HA -0.247 3.924 4.170 0.001 0.000 0.245 348 I C 2.390 178.523 176.117 0.028 0.000 1.097 348 I CA 1.495 62.820 61.300 0.041 0.000 1.363 348 I CB -0.417 37.611 38.000 0.047 0.000 1.051 348 I HN 0.383 nan 8.210 nan 0.000 0.413 349 N N 1.045 119.763 118.700 0.030 0.000 2.106 349 N HA -0.119 4.622 4.740 0.001 0.000 0.188 349 N C 1.880 177.400 175.510 0.015 0.000 1.029 349 N CA 1.629 54.692 53.050 0.021 0.000 0.848 349 N CB -0.450 38.050 38.487 0.023 0.000 1.007 349 N HN 0.341 nan 8.380 nan 0.000 0.423 350 A N 0.924 123.755 122.820 0.018 0.000 1.902 350 A HA 0.035 4.356 4.320 0.001 0.000 0.217 350 A C 2.345 179.930 177.584 0.002 0.000 1.181 350 A CA 1.936 53.979 52.037 0.010 0.000 0.623 350 A CB -0.837 18.171 19.000 0.012 0.000 0.818 350 A HN 0.316 nan 8.150 nan 0.000 0.443 351 A N 0.245 123.068 122.820 0.004 0.000 1.902 351 A HA -0.080 4.241 4.320 0.001 0.000 0.217 351 A C 2.467 180.045 177.584 -0.010 0.000 1.181 351 A CA 2.303 54.336 52.037 -0.007 0.000 0.623 351 A CB -0.856 18.139 19.000 -0.008 0.000 0.818 351 A HN 1.003 nan 8.150 nan 0.000 0.443 352 S N -2.403 113.295 115.700 -0.003 0.000 2.496 352 S HA 0.356 4.827 4.470 0.001 0.000 0.224 352 S C 1.539 176.136 174.600 -0.004 0.000 0.996 352 S CA 1.203 59.400 58.200 -0.005 0.000 0.927 352 S CB -0.057 63.144 63.200 0.000 0.000 0.774 352 S HN 1.898 nan 8.310 nan 0.000 0.524 353 G N 1.812 110.611 108.800 -0.002 0.000 2.213 353 G HA2 -0.317 3.644 3.960 0.001 0.000 0.226 353 G HA3 -0.317 3.644 3.960 0.001 0.000 0.226 353 G C 0.857 175.758 174.900 0.001 0.000 0.992 353 G CA 0.305 45.404 45.100 -0.002 0.000 0.632 353 G HN 0.516 nan 8.290 nan 0.000 0.511 354 R N 0.394 120.896 120.500 0.004 0.000 2.211 354 R HA -0.021 4.320 4.340 0.001 0.000 0.240 354 R C 0.953 177.257 176.300 0.008 0.000 1.144 354 R CA 2.025 58.128 56.100 0.006 0.000 0.992 354 R CB -0.060 30.245 30.300 0.009 0.000 0.869 354 R HN 0.591 nan 8.270 nan 0.000 0.462 355 Q N -1.475 118.330 119.800 0.008 0.000 2.565 355 Q HA 0.182 4.523 4.340 0.001 0.000 0.294 355 Q C -1.001 175.004 176.000 0.008 0.000 1.005 355 Q CA -0.600 55.209 55.803 0.010 0.000 0.771 355 Q CB 2.312 31.058 28.738 0.014 0.000 1.486 355 Q HN 0.172 nan 8.270 nan 0.000 0.422 356 T N -2.847 111.713 114.554 0.009 0.000 2.824 356 T HA 0.283 4.634 4.350 0.001 0.000 0.277 356 T C 1.185 175.891 174.700 0.010 0.000 0.975 356 T CA -0.609 61.496 62.100 0.008 0.000 0.966 356 T CB 0.577 69.451 68.868 0.009 0.000 1.054 356 T HN 0.294 nan 8.240 nan 0.000 0.533 357 V N 1.033 120.953 119.914 0.009 0.000 2.343 357 V HA -0.129 3.992 4.120 0.001 0.000 0.247 357 V C 2.562 178.664 176.094 0.013 0.000 1.051 357 V CA 1.981 64.287 62.300 0.010 0.000 1.036 357 V CB -0.771 31.056 31.823 0.007 0.000 0.654 357 V HN 0.884 nan 8.190 nan 0.000 0.451 358 D N -0.283 120.125 120.400 0.014 0.000 2.144 358 D HA -0.160 4.481 4.640 0.001 0.000 0.199 358 D C 2.156 178.466 176.300 0.017 0.000 0.984 358 D CA 1.284 55.293 54.000 0.015 0.000 0.834 358 D CB 0.068 40.877 40.800 0.015 0.000 0.955 358 D HN 0.591 nan 8.370 nan 0.000 0.465 359 E N 0.925 121.135 120.200 0.016 0.000 2.028 359 E HA -0.088 4.263 4.350 0.001 0.000 0.190 359 E C 2.228 178.839 176.600 0.020 0.000 0.984 359 E CA 0.782 57.192 56.400 0.017 0.000 0.800 359 E CB -0.033 29.676 29.700 0.015 0.000 0.758 359 E HN 0.126 nan 8.360 nan 0.000 0.448 360 A N 1.305 124.137 122.820 0.020 0.000 1.883 360 A HA -0.190 4.130 4.320 0.001 0.000 0.217 360 A C 2.187 179.787 177.584 0.027 0.000 1.186 360 A CA 1.299 53.350 52.037 0.024 0.000 0.624 360 A CB -0.722 18.293 19.000 0.024 0.000 0.822 360 A HN 0.152 nan 8.150 nan 0.000 0.444 361 L N -1.233 120.006 121.223 0.026 0.000 2.217 361 L HA -0.112 4.228 4.340 0.001 0.000 0.211 361 L C 2.481 179.367 176.870 0.028 0.000 1.107 361 L CA 1.113 55.971 54.840 0.030 0.000 0.783 361 L CB -0.322 41.752 42.059 0.025 0.000 0.919 361 L HN 0.380 nan 8.230 nan 0.000 0.442 362 K N -0.108 120.307 120.400 0.025 0.000 2.062 362 K HA -0.124 4.197 4.320 0.001 0.000 0.205 362 K C 1.628 178.246 176.600 0.030 0.000 1.051 362 K CA 1.199 57.502 56.287 0.026 0.000 0.941 362 K CB -0.060 32.454 32.500 0.024 0.000 0.719 362 K HN 0.225 nan 8.250 nan 0.000 0.440 363 D N 0.990 121.407 120.400 0.029 0.000 2.097 363 D HA -0.138 4.503 4.640 0.001 0.000 0.195 363 D C 1.915 178.236 176.300 0.034 0.000 0.989 363 D CA 1.319 55.337 54.000 0.031 0.000 0.827 363 D CB -0.228 40.588 40.800 0.027 0.000 0.966 363 D HN 0.169 nan 8.370 nan 0.000 0.456 364 A N 0.995 123.833 122.820 0.031 0.000 1.892 364 A HA -0.292 4.029 4.320 0.001 0.000 0.218 364 A C 2.181 179.786 177.584 0.035 0.000 1.188 364 A CA 2.279 54.331 52.037 0.024 0.000 0.631 364 A CB -0.764 18.245 19.000 0.016 0.000 0.822 364 A HN 0.179 nan 8.150 nan 0.000 0.447 365 Q N -0.372 119.451 119.800 0.039 0.000 2.030 365 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 365 Q C 2.049 178.086 176.000 0.061 0.000 0.986 365 Q CA 2.899 58.728 55.803 0.044 0.000 0.843 365 Q CB -1.094 27.665 28.738 0.035 0.000 0.904 365 Q HN 0.555 nan 8.270 nan 0.000 0.420 366 T N 0.543 115.131 114.554 0.056 0.000 2.708 366 T HA -0.103 4.248 4.350 0.001 0.000 0.266 366 T C 1.431 176.177 174.700 0.076 0.000 1.037 366 T CA 1.545 63.683 62.100 0.064 0.000 1.146 366 T CB -0.427 68.471 68.868 0.050 0.000 0.865 366 T HN 0.499 nan 8.240 nan 0.000 0.435 367 N N 0.655 119.396 118.700 0.069 0.000 2.309 367 N HA -0.047 4.694 4.740 0.001 0.000 0.182 367 N C 1.935 177.513 175.510 0.113 0.000 1.018 367 N CA 0.859 53.956 53.050 0.078 0.000 0.876 367 N CB -0.026 38.498 38.487 0.063 0.000 0.972 367 N HN 0.224 nan 8.380 nan 0.000 0.434 368 S N 0.200 115.974 115.700 0.124 0.000 2.406 368 S HA -0.056 4.415 4.470 0.001 0.000 0.228 368 S C 1.557 176.325 174.600 0.279 0.000 1.020 368 S CA 0.748 59.061 58.200 0.189 0.000 0.965 368 S CB 0.027 63.312 63.200 0.140 0.000 0.798 368 S HN 0.381 nan 8.310 nan 0.000 0.488 369 S N 1.883 117.716 115.700 0.223 0.000 2.582 369 S HA 0.318 4.789 4.470 0.001 0.000 0.249 369 S C 0.458 175.151 174.600 0.155 0.000 1.072 369 S CA -0.623 57.718 58.200 0.234 0.000 1.115 369 S CB -0.302 63.019 63.200 0.201 0.000 0.790 369 S HN 0.402 nan 8.310 nan 0.000 0.459 370 S N 0.000 115.784 115.700 0.141 0.000 2.498 370 S HA 0.000 4.471 4.470 0.001 0.000 0.327 370 S CA 0.000 58.259 58.200 0.098 0.000 1.107 370 S CB 0.000 63.251 63.200 0.085 0.000 0.593 370 S HN 0.000 nan 8.310 nan 0.000 0.517