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 1qyd_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKKSRVLIVG GTGYIGKRIV NASISLGHPT YVLFRPEVVS NIDKVQMLLY DATA SEQUENCE FKQLGAKLIE ASLDDHQRLV DALKQVDVVI SALAGGVLSH HILEQLKLVE DATA SEQUENCE AIKEAGNIKR FLPSEFGMDP DIMEHALQPG SITFIDKRKV RRAIEAASIP DATA SEQUENCE YTYVSSNMFA GYFAGSLAQL DGHMMPPRDK VLIYGDGNVK GIWVDEDDVG DATA SEQUENCE TYTIKSIDDP QTLNKTMYIR PPMNILSQKE VIQIWERLSE QNLDKIYISS DATA SEQUENCE QDFLADMKDK SYEEKIVRCH LYQIFFRGDL YNFEIGPNAI EATKLYPEVK DATA SEQUENCE YVTMDSYLER YV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.368 176.300 0.113 0.000 2.045 2 D CA 0.000 54.146 54.000 0.243 0.000 0.868 2 D CB 0.000 40.839 40.800 0.065 0.000 0.688 3 K N 1.215 121.512 120.400 -0.170 0.000 6.462 3 K HA -0.151 4.170 4.320 0.001 0.000 0.732 3 K C 0.313 176.608 176.600 -0.508 0.000 2.476 3 K CA 0.800 56.870 56.287 -0.362 0.000 1.838 3 K CB -0.556 31.870 32.500 -0.123 0.000 2.513 3 K HN 0.846 nan 8.250 nan 0.000 0.198 4 K N -0.528 119.568 120.400 -0.506 0.000 3.082 4 K HA -0.328 3.992 4.320 0.001 0.000 0.246 4 K C -0.214 176.368 176.600 -0.030 0.000 0.842 4 K CA 1.528 57.674 56.287 -0.235 0.000 0.612 4 K CB -0.880 31.558 32.500 -0.105 0.000 1.403 4 K HN 0.406 nan 8.250 nan 0.000 0.484 5 S N 0.355 116.145 115.700 0.150 0.000 2.554 5 S HA 0.305 4.776 4.470 0.001 0.000 0.278 5 S C -0.253 174.533 174.600 0.309 0.000 1.242 5 S CA -0.934 57.412 58.200 0.244 0.000 1.051 5 S CB 0.809 64.161 63.200 0.253 0.000 0.986 5 S HN 0.407 nan 8.310 nan 0.000 0.502 6 R N 2.868 123.470 120.500 0.169 0.000 2.248 6 R HA 0.338 4.678 4.340 0.001 0.000 0.337 6 R C -0.841 175.535 176.300 0.126 0.000 1.085 6 R CA -0.366 55.840 56.100 0.177 0.000 0.934 6 R CB 0.538 30.877 30.300 0.065 0.000 1.034 6 R HN 0.376 nan 8.270 nan 0.000 0.465 7 V N 5.061 125.076 119.914 0.168 0.000 2.439 7 V HA 0.231 4.352 4.120 0.001 0.000 0.282 7 V C -0.040 176.136 176.094 0.136 0.000 1.039 7 V CA -0.894 61.461 62.300 0.092 0.000 0.913 7 V CB 1.313 33.146 31.823 0.016 0.000 0.983 7 V HN 0.515 nan 8.190 nan 0.000 0.460 8 L N 6.159 127.430 121.223 0.081 0.000 2.312 8 L HA 0.603 4.943 4.340 0.001 0.000 0.281 8 L C -0.448 176.473 176.870 0.086 0.000 1.070 8 L CA 0.286 55.184 54.840 0.097 0.000 0.805 8 L CB 0.891 42.966 42.059 0.028 0.000 1.174 8 L HN 0.551 nan 8.230 nan 0.000 0.434 9 I N 6.043 126.661 120.570 0.081 0.000 2.420 9 I HA 0.300 4.471 4.170 0.001 0.000 0.282 9 I C -0.656 175.509 176.117 0.079 0.000 1.019 9 I CA -0.797 60.539 61.300 0.060 0.000 1.130 9 I CB 1.567 39.557 38.000 -0.017 0.000 1.262 9 I HN 0.286 nan 8.210 nan 0.000 0.454 10 V N 4.682 124.661 119.914 0.108 0.000 2.686 10 V HA 0.444 4.564 4.120 0.001 0.000 0.295 10 V C 1.233 177.401 176.094 0.123 0.000 1.057 10 V CA 0.073 62.444 62.300 0.118 0.000 1.012 10 V CB 1.203 33.101 31.823 0.126 0.000 1.006 10 V HN 1.071 nan 8.190 nan 0.000 0.477 11 G N 3.458 112.333 108.800 0.124 0.000 2.249 11 G HA2 -0.206 3.755 3.960 0.001 0.000 0.273 11 G HA3 -0.206 3.755 3.960 0.001 0.000 0.273 11 G C 0.906 175.851 174.900 0.075 0.000 1.036 11 G CA 0.391 45.559 45.100 0.113 0.000 0.824 11 G HN 1.421 nan 8.290 nan 0.000 0.504 12 G N -0.743 108.101 108.800 0.074 0.000 2.679 12 G HA2 0.229 4.190 3.960 0.001 0.000 0.212 12 G HA3 0.229 4.190 3.960 0.001 0.000 0.212 12 G C 1.397 176.377 174.900 0.133 0.000 1.137 12 G CA 1.892 47.010 45.100 0.030 0.000 0.787 12 G HN 1.287 nan 8.290 nan 0.000 0.534 13 T N -2.490 112.154 114.554 0.149 0.000 3.044 13 T HA 0.420 4.771 4.350 0.001 0.000 0.260 13 T C 1.289 176.007 174.700 0.030 0.000 1.019 13 T CA 0.178 62.369 62.100 0.152 0.000 0.921 13 T CB 1.001 69.928 68.868 0.098 0.000 1.053 13 T HN 0.219 nan 8.240 nan 0.000 0.533 14 G N -0.152 108.638 108.800 -0.016 0.000 2.616 14 G HA2 0.410 4.370 3.960 0.001 0.000 0.268 14 G HA3 0.410 4.370 3.960 0.001 0.000 0.268 14 G C 0.215 175.055 174.900 -0.100 0.000 1.213 14 G CA -0.736 44.283 45.100 -0.135 0.000 0.926 14 G HN 0.282 nan 8.290 nan 0.000 0.523 15 Y N -0.556 119.738 120.300 -0.010 0.000 2.069 15 Y HA -0.221 4.329 4.550 0.001 0.000 0.278 15 Y C 2.578 178.356 175.900 -0.202 0.000 1.175 15 Y CA 1.305 59.379 58.100 -0.042 0.000 1.134 15 Y CB -0.068 38.392 38.460 -0.001 0.000 0.965 15 Y HN 0.363 nan 8.280 nan 0.000 0.498 16 I N -0.136 120.321 120.570 -0.190 0.000 3.035 16 I HA 0.046 4.217 4.170 0.001 0.000 0.271 16 I C 2.356 178.332 176.117 -0.234 0.000 1.190 16 I CA 0.969 62.059 61.300 -0.349 0.000 1.472 16 I CB -0.782 36.884 38.000 -0.557 0.000 1.116 16 I HN 0.125 nan 8.210 nan 0.000 0.443 17 G N 1.111 109.819 108.800 -0.153 0.000 2.574 17 G HA2 -0.352 3.608 3.960 0.001 0.000 0.220 17 G HA3 -0.352 3.608 3.960 0.001 0.000 0.220 17 G C 1.730 176.591 174.900 -0.064 0.000 1.173 17 G CA 1.297 46.338 45.100 -0.098 0.000 0.772 17 G HN 0.416 nan 8.290 nan 0.000 0.585 18 K N -0.104 120.318 120.400 0.037 0.000 2.074 18 K HA -0.117 4.203 4.320 0.001 0.000 0.209 18 K C 2.657 179.295 176.600 0.063 0.000 1.048 18 K CA 1.318 57.695 56.287 0.149 0.000 0.926 18 K CB -0.185 32.472 32.500 0.261 0.000 0.713 18 K HN 0.039 nan 8.250 nan 0.000 0.444 19 R N 0.907 121.420 120.500 0.021 0.000 2.127 19 R HA -0.031 4.310 4.340 0.001 0.000 0.238 19 R C 2.011 178.290 176.300 -0.035 0.000 1.134 19 R CA 1.199 57.302 56.100 0.004 0.000 0.975 19 R CB -0.330 29.953 30.300 -0.027 0.000 0.865 19 R HN 0.274 nan 8.270 nan 0.000 0.447 20 I N -0.679 119.835 120.570 -0.094 0.000 2.876 20 I HA -0.123 4.047 4.170 0.001 0.000 0.264 20 I C 1.553 177.602 176.117 -0.114 0.000 1.204 20 I CA 0.361 61.603 61.300 -0.097 0.000 1.485 20 I CB 0.095 38.009 38.000 -0.144 0.000 1.103 20 I HN -0.089 nan 8.210 nan 0.000 0.446 21 V N 1.092 120.897 119.914 -0.183 0.000 2.323 21 V HA -0.211 3.909 4.120 0.001 0.000 0.244 21 V C 1.984 177.964 176.094 -0.191 0.000 1.041 21 V CA 1.966 64.078 62.300 -0.315 0.000 1.025 21 V CB -0.932 30.413 31.823 -0.797 0.000 0.656 21 V HN 0.403 nan 8.190 nan 0.000 0.451 22 N N 1.028 119.681 118.700 -0.079 0.000 2.061 22 N HA -0.182 4.559 4.740 0.001 0.000 0.193 22 N C 1.870 177.377 175.510 -0.006 0.000 1.030 22 N CA 1.811 54.864 53.050 0.006 0.000 0.856 22 N CB -0.516 38.019 38.487 0.080 0.000 1.023 22 N HN 0.485 nan 8.380 nan 0.000 0.424 23 A N 0.017 122.831 122.820 -0.011 0.000 1.858 23 A HA -0.165 4.156 4.320 0.001 0.000 0.216 23 A C 2.301 179.886 177.584 0.000 0.000 1.190 23 A CA 1.895 53.929 52.037 -0.005 0.000 0.617 23 A CB -1.253 17.740 19.000 -0.010 0.000 0.827 23 A HN 0.287 nan 8.150 nan 0.000 0.443 24 S N -0.279 115.404 115.700 -0.029 0.000 2.369 24 S HA -0.222 4.248 4.470 0.001 0.000 0.225 24 S C 1.909 176.548 174.600 0.065 0.000 1.043 24 S CA 1.885 60.079 58.200 -0.009 0.000 1.074 24 S CB -0.594 62.571 63.200 -0.058 0.000 0.962 24 S HN 0.461 nan 8.310 nan 0.000 0.433 25 I N 0.886 121.456 120.570 -0.001 0.000 2.099 25 I HA -0.203 3.968 4.170 0.001 0.000 0.239 25 I C 2.667 178.794 176.117 0.017 0.000 1.066 25 I CA 1.582 62.879 61.300 -0.004 0.000 1.324 25 I CB -0.613 37.357 38.000 -0.051 0.000 1.037 25 I HN 0.295 nan 8.210 nan 0.000 0.401 26 S N 0.694 116.402 115.700 0.014 0.000 2.374 26 S HA -0.143 4.327 4.470 0.001 0.000 0.227 26 S C 1.535 176.151 174.600 0.026 0.000 1.037 26 S CA 1.172 59.382 58.200 0.016 0.000 1.024 26 S CB -0.266 62.943 63.200 0.015 0.000 0.861 26 S HN 0.224 nan 8.310 nan 0.000 0.456 27 L N 0.884 122.147 121.223 0.065 0.000 2.660 27 L HA 0.255 4.596 4.340 0.001 0.000 0.238 27 L C 1.624 178.521 176.870 0.046 0.000 1.161 27 L CA 0.721 55.614 54.840 0.089 0.000 0.937 27 L CB -1.414 40.727 42.059 0.137 0.000 1.122 27 L HN 0.494 nan 8.230 nan 0.000 0.435 28 G N -0.714 108.086 108.800 -0.001 0.000 2.132 28 G HA2 -0.240 3.721 3.960 0.001 0.000 0.228 28 G HA3 -0.240 3.721 3.960 0.001 0.000 0.228 28 G C 0.277 175.044 174.900 -0.222 0.000 1.000 28 G CA -0.281 44.749 45.100 -0.115 0.000 0.693 28 G HN 0.468 nan 8.290 nan 0.000 0.515 29 H N 0.026 119.096 119.070 0.001 0.000 2.467 29 H HA 0.310 4.866 4.556 0.001 0.000 0.326 29 H C -2.446 172.896 175.328 0.023 0.000 1.094 29 H CA -1.840 54.221 56.048 0.022 0.000 1.253 29 H CB 1.769 31.546 29.762 0.026 0.000 1.439 29 H HN -0.002 nan 8.280 nan 0.000 0.479 30 P HA -0.042 nan 4.420 nan 0.000 0.258 30 P C -0.363 177.059 177.300 0.202 0.000 1.214 30 P CA 0.465 63.648 63.100 0.138 0.000 0.872 30 P CB -0.081 31.770 31.700 0.251 0.000 0.890 31 T N 4.089 118.646 114.554 0.005 0.000 2.832 31 T HA 0.247 4.597 4.350 0.001 0.000 0.296 31 T C -0.331 174.295 174.700 -0.123 0.000 0.968 31 T CA 0.307 62.407 62.100 0.000 0.000 1.107 31 T CB 0.040 68.858 68.868 -0.082 0.000 0.916 31 T HN 0.146 nan 8.240 nan 0.000 0.517 32 Y N 1.819 122.114 120.300 -0.007 0.000 2.376 32 Y HA 0.405 4.956 4.550 0.001 0.000 0.326 32 Y C -0.166 175.744 175.900 0.017 0.000 0.970 32 Y CA -1.014 57.094 58.100 0.014 0.000 1.248 32 Y CB 1.065 39.537 38.460 0.019 0.000 1.117 32 Y HN 0.337 nan 8.280 nan 0.000 0.476 33 V N 5.484 125.462 119.914 0.107 0.000 2.368 33 V HA 0.139 4.260 4.120 0.001 0.000 0.266 33 V C 0.097 176.337 176.094 0.244 0.000 1.045 33 V CA -0.658 61.712 62.300 0.117 0.000 0.899 33 V CB 0.963 32.814 31.823 0.047 0.000 1.006 33 V HN 0.541 nan 8.190 nan 0.000 0.470 34 L N 7.784 129.130 121.223 0.205 0.000 2.380 34 L HA 0.557 4.898 4.340 0.001 0.000 0.273 34 L C -0.582 176.483 176.870 0.325 0.000 1.138 34 L CA 0.251 55.217 54.840 0.211 0.000 0.832 34 L CB 0.872 42.997 42.059 0.110 0.000 1.124 34 L HN 0.728 nan 8.230 nan 0.000 0.454 35 F N 3.687 123.671 119.950 0.057 0.000 2.574 35 F HA 0.527 5.054 4.527 0.001 0.000 0.313 35 F C -0.225 175.600 175.800 0.041 0.000 1.130 35 F CA -1.123 56.912 58.000 0.059 0.000 0.936 35 F CB 0.857 39.902 39.000 0.075 0.000 1.219 35 F HN 0.511 nan 8.300 nan 0.000 0.445 36 R N 2.935 123.516 120.500 0.136 0.000 2.827 36 R HA 0.222 4.563 4.340 0.001 0.000 0.269 36 R C -2.085 174.258 176.300 0.072 0.000 1.048 36 R CA -1.226 54.897 56.100 0.039 0.000 1.173 36 R CB 0.421 30.760 30.300 0.065 0.000 1.070 36 R HN 0.431 nan 8.270 nan 0.000 0.498 37 P HA -0.103 nan 4.420 nan 0.000 0.169 37 P C -0.564 176.803 177.300 0.112 0.000 0.959 37 P CA 0.842 63.984 63.100 0.070 0.000 1.293 37 P CB -0.058 31.654 31.700 0.020 0.000 1.566 38 E N 0.559 120.868 120.200 0.183 0.000 2.481 38 E HA 0.026 4.376 4.350 0.001 0.000 0.198 38 E C 1.743 178.414 176.600 0.118 0.000 1.027 38 E CA -0.087 56.397 56.400 0.140 0.000 0.900 38 E CB 0.216 30.003 29.700 0.145 0.000 0.993 38 E HN 0.108 nan 8.360 nan 0.000 0.482 39 V N 0.573 120.584 119.914 0.162 0.000 2.223 39 V HA -0.267 3.853 4.120 0.001 0.000 0.244 39 V C 2.430 178.571 176.094 0.078 0.000 1.045 39 V CA 1.580 63.962 62.300 0.136 0.000 1.000 39 V CB -0.670 31.261 31.823 0.180 0.000 0.635 39 V HN 0.069 nan 8.190 nan 0.000 0.445 40 V N -0.353 119.602 119.914 0.069 0.000 2.265 40 V HA -0.381 3.739 4.120 0.001 0.000 0.259 40 V C 2.439 178.555 176.094 0.037 0.000 1.084 40 V CA 2.753 65.080 62.300 0.044 0.000 1.076 40 V CB -0.806 31.041 31.823 0.041 0.000 0.680 40 V HN 0.605 nan 8.190 nan 0.000 0.452 41 S N -1.418 114.307 115.700 0.041 0.000 2.400 41 S HA 0.055 4.525 4.470 0.001 0.000 0.170 41 S C 0.811 175.424 174.600 0.022 0.000 0.917 41 S CA 0.153 58.371 58.200 0.030 0.000 1.028 41 S CB -0.191 63.029 63.200 0.033 0.000 0.810 41 S HN 0.667 nan 8.310 nan 0.000 0.504 42 N N 0.379 119.091 118.700 0.020 0.000 2.472 42 N HA 0.168 4.908 4.740 0.001 0.000 0.277 42 N C 0.700 176.205 175.510 -0.010 0.000 1.081 42 N CA -0.290 52.761 53.050 0.002 0.000 0.973 42 N CB 0.717 39.201 38.487 -0.005 0.000 1.105 42 N HN 0.212 nan 8.380 nan 0.000 0.470 43 I N 2.882 123.442 120.570 -0.017 0.000 2.179 43 I HA -0.263 3.907 4.170 0.001 0.000 0.242 43 I C 1.747 177.834 176.117 -0.049 0.000 1.088 43 I CA 1.353 62.636 61.300 -0.028 0.000 1.357 43 I CB -0.366 37.619 38.000 -0.025 0.000 1.051 43 I HN 0.581 nan 8.210 nan 0.000 0.409 44 D N 0.727 121.097 120.400 -0.051 0.000 2.194 44 D HA -0.093 4.548 4.640 0.001 0.000 0.204 44 D C 2.093 178.337 176.300 -0.093 0.000 0.964 44 D CA 0.742 54.699 54.000 -0.072 0.000 0.846 44 D CB -0.153 40.612 40.800 -0.058 0.000 0.962 44 D HN 0.396 nan 8.370 nan 0.000 0.490 45 K N 0.781 121.137 120.400 -0.073 0.000 2.025 45 K HA -0.058 4.262 4.320 0.001 0.000 0.207 45 K C 2.283 178.802 176.600 -0.136 0.000 1.049 45 K CA 0.612 56.849 56.287 -0.084 0.000 0.933 45 K CB -0.146 32.333 32.500 -0.036 0.000 0.714 45 K HN -0.003 nan 8.250 nan 0.000 0.438 46 V N 1.867 121.716 119.914 -0.109 0.000 2.343 46 V HA -0.243 3.877 4.120 0.001 0.000 0.247 46 V C 2.256 178.255 176.094 -0.159 0.000 1.051 46 V CA 1.660 63.880 62.300 -0.134 0.000 1.036 46 V CB -0.484 31.304 31.823 -0.058 0.000 0.654 46 V HN 0.359 nan 8.190 nan 0.000 0.451 47 Q N -1.250 118.471 119.800 -0.132 0.000 2.226 47 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 47 Q C 2.170 178.051 176.000 -0.198 0.000 0.975 47 Q CA 1.640 57.362 55.803 -0.135 0.000 0.866 47 Q CB -0.231 28.441 28.738 -0.109 0.000 0.915 47 Q HN 0.532 nan 8.270 nan 0.000 0.440 48 M N 0.387 119.822 119.600 -0.275 0.000 2.099 48 M HA -0.110 4.370 4.480 0.001 0.000 0.262 48 M C 1.685 177.468 176.300 -0.862 0.000 1.067 48 M CA 1.509 56.528 55.300 -0.469 0.000 1.124 48 M CB -0.129 32.250 32.600 -0.367 0.000 1.353 48 M HN 0.136 nan 8.290 nan 0.000 0.410 49 L N -0.629 120.244 121.223 -0.584 0.000 1.994 49 L HA -0.228 4.112 4.340 0.001 0.000 0.208 49 L C 2.197 178.880 176.870 -0.312 0.000 1.071 49 L CA 1.331 55.898 54.840 -0.456 0.000 0.745 49 L CB -0.856 40.917 42.059 -0.477 0.000 0.892 49 L HN 0.320 nan 8.230 nan 0.000 0.431 50 L N -1.855 119.230 121.223 -0.230 0.000 2.265 50 L HA -0.247 4.093 4.340 0.001 0.000 0.215 50 L C 2.558 179.377 176.870 -0.085 0.000 1.117 50 L CA 0.935 55.704 54.840 -0.118 0.000 0.782 50 L CB -0.913 41.098 42.059 -0.080 0.000 0.914 50 L HN 0.238 nan 8.230 nan 0.000 0.441 51 Y N 0.721 120.851 120.300 -0.284 0.000 2.200 51 Y HA -0.214 4.337 4.550 0.001 0.000 0.290 51 Y C 2.223 178.069 175.900 -0.091 0.000 1.137 51 Y CA 0.974 58.938 58.100 -0.226 0.000 1.163 51 Y CB -0.545 37.718 38.460 -0.328 0.000 0.988 51 Y HN -0.014 nan 8.280 nan 0.000 0.518 52 F N 0.256 120.053 119.950 -0.255 0.000 2.075 52 F HA -0.238 4.290 4.527 0.001 0.000 0.297 52 F C 2.617 178.268 175.800 -0.248 0.000 1.113 52 F CA 1.097 58.916 58.000 -0.303 0.000 1.218 52 F CB -0.426 38.478 39.000 -0.160 0.000 0.984 52 F HN -0.097 nan 8.300 nan 0.000 0.472 53 K N 1.220 121.642 120.400 0.036 0.000 2.034 53 K HA -0.293 4.027 4.320 0.001 0.000 0.214 53 K C 2.037 178.601 176.600 -0.059 0.000 1.051 53 K CA 2.044 58.319 56.287 -0.021 0.000 0.931 53 K CB -0.741 31.745 32.500 -0.023 0.000 0.715 53 K HN 0.392 nan 8.250 nan 0.000 0.446 54 Q N -0.029 119.721 119.800 -0.082 0.000 2.084 54 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 54 Q C 2.145 178.079 176.000 -0.110 0.000 0.978 54 Q CA 1.477 57.232 55.803 -0.079 0.000 0.844 54 Q CB -0.169 28.539 28.738 -0.050 0.000 0.898 54 Q HN 0.231 nan 8.270 nan 0.000 0.426 55 L N -1.024 120.078 121.223 -0.202 0.000 2.217 55 L HA 0.096 4.436 4.340 0.001 0.000 0.211 55 L C 1.332 178.129 176.870 -0.122 0.000 1.107 55 L CA 2.177 56.893 54.840 -0.207 0.000 0.783 55 L CB 0.234 42.042 42.059 -0.418 0.000 0.919 55 L HN 0.483 nan 8.230 nan 0.000 0.442 56 G N -2.873 105.863 108.800 -0.106 0.000 3.655 56 G HA2 0.067 4.027 3.960 0.001 0.000 0.219 56 G HA3 0.067 4.027 3.960 0.001 0.000 0.219 56 G C 0.365 175.200 174.900 -0.108 0.000 0.933 56 G CA -0.063 44.983 45.100 -0.089 0.000 0.856 56 G HN 0.562 nan 8.290 nan 0.000 0.523 57 A N 0.798 123.552 122.820 -0.108 0.000 2.366 57 A HA 0.664 4.984 4.320 0.001 0.000 0.249 57 A C 0.033 177.525 177.584 -0.152 0.000 1.084 57 A CA 0.204 52.155 52.037 -0.144 0.000 0.794 57 A CB 0.487 19.426 19.000 -0.101 0.000 1.034 57 A HN 0.075 nan 8.150 nan 0.000 0.491 58 K N 1.151 121.393 120.400 -0.263 0.000 2.274 58 K HA 0.469 4.789 4.320 0.001 0.000 0.262 58 K C -1.527 175.041 176.600 -0.053 0.000 0.961 58 K CA -0.553 55.603 56.287 -0.218 0.000 0.833 58 K CB 1.613 33.834 32.500 -0.466 0.000 1.102 58 K HN 0.450 nan 8.250 nan 0.000 0.436 59 L N 3.785 125.057 121.223 0.081 0.000 2.292 59 L HA 0.407 4.747 4.340 0.001 0.000 0.284 59 L C -0.313 176.723 176.870 0.276 0.000 1.065 59 L CA -0.348 54.643 54.840 0.251 0.000 0.806 59 L CB 0.679 42.940 42.059 0.336 0.000 1.175 59 L HN 0.430 nan 8.230 nan 0.000 0.431 60 I N 2.761 123.508 120.570 0.295 0.000 2.410 60 I HA 0.321 4.492 4.170 0.001 0.000 0.286 60 I C -0.100 175.965 176.117 -0.086 0.000 1.009 60 I CA -0.342 61.026 61.300 0.114 0.000 1.111 60 I CB 1.727 39.790 38.000 0.104 0.000 1.262 60 I HN 0.528 nan 8.210 nan 0.000 0.443 61 E N 5.463 125.427 120.200 -0.393 0.000 2.175 61 E HA 0.853 5.204 4.350 0.001 0.000 0.278 61 E C -1.207 175.179 176.600 -0.357 0.000 0.969 61 E CA -0.693 55.217 56.400 -0.816 0.000 0.796 61 E CB 1.294 30.354 29.700 -1.066 0.000 1.104 61 E HN 0.751 nan 8.360 nan 0.000 0.395 62 A N 3.176 125.831 122.820 -0.275 0.000 2.573 62 A HA 0.342 4.662 4.320 0.001 0.000 0.299 62 A C -0.760 176.760 177.584 -0.106 0.000 1.060 62 A CA -0.625 51.323 52.037 -0.148 0.000 0.736 62 A CB 1.526 20.465 19.000 -0.102 0.000 1.280 62 A HN 0.527 nan 8.150 nan 0.000 0.401 63 S N -0.404 115.249 115.700 -0.079 0.000 2.640 63 S HA 0.566 5.036 4.470 0.001 0.000 0.262 63 S C 1.029 175.604 174.600 -0.043 0.000 1.232 63 S CA -0.134 58.034 58.200 -0.052 0.000 0.988 63 S CB 0.313 63.487 63.200 -0.043 0.000 1.034 63 S HN 0.654 nan 8.310 nan 0.000 0.569 64 L N 0.645 121.847 121.223 -0.036 0.000 2.554 64 L HA 0.239 4.580 4.340 0.001 0.000 0.225 64 L C 1.263 178.126 176.870 -0.012 0.000 1.104 64 L CA 0.265 55.088 54.840 -0.029 0.000 0.866 64 L CB -0.055 41.984 42.059 -0.034 0.000 1.047 64 L HN 0.526 nan 8.230 nan 0.000 0.468 65 D N 0.807 121.198 120.400 -0.015 0.000 2.355 65 D HA -0.040 4.600 4.640 0.001 0.000 0.218 65 D C -0.246 176.064 176.300 0.017 0.000 1.004 65 D CA 0.618 54.618 54.000 -0.000 0.000 0.880 65 D CB 0.158 40.950 40.800 -0.014 0.000 0.911 65 D HN 0.476 nan 8.370 nan 0.000 0.528 66 D N -1.367 119.037 120.400 0.007 0.000 2.454 66 D HA 0.059 4.699 4.640 0.001 0.000 0.247 66 D C 0.948 177.252 176.300 0.006 0.000 1.129 66 D CA -0.597 53.413 54.000 0.017 0.000 0.877 66 D CB 0.565 41.358 40.800 -0.012 0.000 1.082 66 D HN -0.080 nan 8.370 nan 0.000 0.537 67 H N 1.728 120.778 119.070 -0.033 0.000 2.387 67 H HA -0.162 4.395 4.556 0.001 0.000 0.299 67 H C 1.096 176.404 175.328 -0.033 0.000 1.099 67 H CA 1.817 57.845 56.048 -0.033 0.000 1.315 67 H CB 0.608 30.353 29.762 -0.028 0.000 1.380 67 H HN 0.542 nan 8.280 nan 0.000 0.513 68 Q N 0.037 119.857 119.800 0.034 0.000 1.993 68 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 68 Q C 2.591 178.556 176.000 -0.059 0.000 0.984 68 Q CA 1.441 57.240 55.803 -0.007 0.000 0.837 68 Q CB -0.069 28.672 28.738 0.006 0.000 0.902 68 Q HN 0.200 nan 8.270 nan 0.000 0.423 69 R N 0.129 120.593 120.500 -0.059 0.000 2.083 69 R HA -0.159 4.181 4.340 0.001 0.000 0.237 69 R C 2.103 178.345 176.300 -0.095 0.000 1.137 69 R CA 1.045 57.104 56.100 -0.068 0.000 0.951 69 R CB -0.403 29.858 30.300 -0.065 0.000 0.851 69 R HN 0.140 nan 8.270 nan 0.000 0.434 70 L N -0.358 120.785 121.223 -0.133 0.000 1.994 70 L HA -0.154 4.186 4.340 0.001 0.000 0.208 70 L C 2.210 178.960 176.870 -0.200 0.000 1.071 70 L CA 1.562 56.297 54.840 -0.174 0.000 0.745 70 L CB -0.848 41.072 42.059 -0.231 0.000 0.892 70 L HN 0.045 nan 8.230 nan 0.000 0.431 71 V N -0.376 119.386 119.914 -0.254 0.000 2.343 71 V HA -0.288 3.832 4.120 0.001 0.000 0.247 71 V C 2.042 178.061 176.094 -0.124 0.000 1.051 71 V CA 1.986 64.165 62.300 -0.201 0.000 1.036 71 V CB -0.679 31.034 31.823 -0.184 0.000 0.654 71 V HN 0.411 nan 8.190 nan 0.000 0.451 72 D N 0.370 120.710 120.400 -0.101 0.000 2.162 72 D HA 0.006 4.646 4.640 0.001 0.000 0.203 72 D C 2.133 178.387 176.300 -0.077 0.000 0.967 72 D CA 1.200 55.156 54.000 -0.073 0.000 0.840 72 D CB -0.309 40.460 40.800 -0.052 0.000 0.972 72 D HN 0.419 nan 8.370 nan 0.000 0.482 73 A N 0.179 122.950 122.820 -0.081 0.000 2.067 73 A HA -0.049 4.271 4.320 0.001 0.000 0.219 73 A C 1.996 179.517 177.584 -0.105 0.000 1.158 73 A CA 0.744 52.738 52.037 -0.071 0.000 0.661 73 A CB -0.491 18.476 19.000 -0.054 0.000 0.801 73 A HN 0.310 nan 8.150 nan 0.000 0.452 74 L N -1.663 119.489 121.223 -0.118 0.000 2.354 74 L HA 0.155 4.495 4.340 0.001 0.000 0.212 74 L C 2.008 178.798 176.870 -0.133 0.000 1.091 74 L CA 0.704 55.464 54.840 -0.134 0.000 0.828 74 L CB -0.068 41.907 42.059 -0.141 0.000 0.973 74 L HN 0.191 nan 8.230 nan 0.000 0.461 75 K N -0.535 119.796 120.400 -0.115 0.000 2.504 75 K HA -0.104 4.216 4.320 0.001 0.000 0.195 75 K C 1.770 178.300 176.600 -0.117 0.000 1.036 75 K CA 0.692 56.920 56.287 -0.098 0.000 0.984 75 K CB 0.165 32.621 32.500 -0.073 0.000 0.788 75 K HN 0.513 nan 8.250 nan 0.000 0.488 76 Q N 0.023 119.719 119.800 -0.173 0.000 2.163 76 Q HA -0.029 4.311 4.340 0.001 0.000 0.198 76 Q C 1.118 176.925 176.000 -0.321 0.000 0.954 76 Q CA 0.679 56.336 55.803 -0.244 0.000 0.851 76 Q CB 0.280 28.821 28.738 -0.328 0.000 0.928 76 Q HN 0.170 nan 8.270 nan 0.000 0.459 77 V N -1.891 117.823 119.914 -0.332 0.000 3.369 77 V HA 0.228 4.349 4.120 0.001 0.000 0.309 77 V C 0.197 176.218 176.094 -0.121 0.000 1.069 77 V CA -0.485 61.654 62.300 -0.268 0.000 1.042 77 V CB 1.333 32.995 31.823 -0.268 0.000 1.192 77 V HN -0.006 nan 8.190 nan 0.000 0.447 78 D N -0.764 119.601 120.400 -0.059 0.000 2.498 78 D HA 0.275 4.916 4.640 0.001 0.000 0.223 78 D C -0.386 175.920 176.300 0.010 0.000 1.125 78 D CA 0.598 54.587 54.000 -0.018 0.000 0.835 78 D CB 1.569 42.373 40.800 0.006 0.000 1.086 78 D HN 0.408 nan 8.370 nan 0.000 0.510 79 V N 1.913 121.839 119.914 0.021 0.000 2.569 79 V HA 0.299 4.419 4.120 0.001 0.000 0.301 79 V C 0.061 176.197 176.094 0.070 0.000 1.044 79 V CA -0.783 61.552 62.300 0.058 0.000 0.874 79 V CB 2.510 34.362 31.823 0.048 0.000 1.002 79 V HN -0.266 nan 8.190 nan 0.000 0.424 80 V N 6.034 126.013 119.914 0.109 0.000 2.716 80 V HA 0.569 4.689 4.120 0.001 0.000 0.304 80 V C -0.172 176.138 176.094 0.361 0.000 1.053 80 V CA -0.404 61.969 62.300 0.122 0.000 0.984 80 V CB 1.899 33.639 31.823 -0.139 0.000 1.021 80 V HN 0.713 nan 8.190 nan 0.000 0.467 81 I N 2.788 123.541 120.570 0.306 0.000 2.563 81 I HA 0.252 4.422 4.170 0.001 0.000 0.285 81 I C -0.442 175.860 176.117 0.309 0.000 1.123 81 I CA -0.069 61.425 61.300 0.324 0.000 1.059 81 I CB 1.932 40.054 38.000 0.204 0.000 1.229 81 I HN 0.567 nan 8.210 nan 0.000 0.442 82 S N 4.289 120.236 115.700 0.411 0.000 2.480 82 S HA 0.755 5.225 4.470 0.001 0.000 0.286 82 S C 0.295 175.093 174.600 0.330 0.000 1.180 82 S CA -0.144 58.264 58.200 0.346 0.000 1.075 82 S CB 1.332 64.793 63.200 0.435 0.000 0.996 82 S HN 0.732 nan 8.310 nan 0.000 0.487 83 A N 5.318 128.277 122.820 0.232 0.000 2.663 83 A HA 0.375 4.696 4.320 0.001 0.000 0.273 83 A C -0.113 177.559 177.584 0.145 0.000 0.932 83 A CA -0.440 51.708 52.037 0.184 0.000 1.055 83 A CB -0.144 18.849 19.000 -0.012 0.000 1.206 83 A HN 0.757 nan 8.150 nan 0.000 0.485 84 L N 1.710 123.041 121.223 0.179 0.000 2.774 84 L HA 0.176 4.516 4.340 0.001 0.000 0.279 84 L C 1.151 178.107 176.870 0.143 0.000 1.137 84 L CA -0.123 54.823 54.840 0.176 0.000 1.021 84 L CB 0.140 42.321 42.059 0.203 0.000 1.366 84 L HN 0.555 nan 8.230 nan 0.000 0.471 85 A N 3.237 126.110 122.820 0.089 0.000 2.336 85 A HA 0.772 5.093 4.320 0.001 0.000 0.278 85 A C 0.723 178.251 177.584 -0.094 0.000 1.371 85 A CA 0.252 52.301 52.037 0.020 0.000 0.842 85 A CB 0.061 19.050 19.000 -0.019 0.000 1.363 85 A HN 0.864 nan 8.150 nan 0.000 0.517 86 G N -3.070 105.667 108.800 -0.105 0.000 2.981 86 G HA2 0.269 4.229 3.960 0.001 0.000 0.686 86 G HA3 0.269 4.229 3.960 0.001 0.000 0.686 86 G C 0.649 175.468 174.900 -0.135 0.000 1.068 86 G CA 0.152 45.153 45.100 -0.165 0.000 0.806 86 G HN 1.774 nan 8.290 nan 0.000 0.568 87 G N -0.322 108.420 108.800 -0.096 0.000 2.510 87 G HA2 0.261 4.221 3.960 0.001 0.000 0.212 87 G HA3 0.261 4.221 3.960 0.001 0.000 0.212 87 G C 1.793 176.608 174.900 -0.141 0.000 1.151 87 G CA 1.627 46.666 45.100 -0.101 0.000 0.817 87 G HN 1.401 nan 8.290 nan 0.000 0.534 88 V N 1.271 121.099 119.914 -0.144 0.000 2.548 88 V HA 0.093 4.213 4.120 0.001 0.000 0.249 88 V C 1.634 177.488 176.094 -0.401 0.000 1.055 88 V CA 0.713 62.917 62.300 -0.160 0.000 1.065 88 V CB -0.484 31.293 31.823 -0.077 0.000 0.681 88 V HN 0.224 nan 8.190 nan 0.000 0.462 89 L N 0.862 121.815 121.223 -0.450 0.000 2.583 89 L HA 0.246 4.586 4.340 0.001 0.000 0.239 89 L C 1.408 177.993 176.870 -0.476 0.000 1.347 89 L CA 0.170 54.568 54.840 -0.736 0.000 1.246 89 L CB 0.066 41.633 42.059 -0.818 0.000 1.496 89 L HN 0.137 nan 8.230 nan 0.000 0.413 90 S N -0.743 114.689 115.700 -0.448 0.000 2.535 90 S HA -0.008 4.463 4.470 0.001 0.000 0.214 90 S C 1.661 176.234 174.600 -0.044 0.000 0.980 90 S CA -0.008 58.089 58.200 -0.171 0.000 0.907 90 S CB -0.083 63.040 63.200 -0.128 0.000 0.790 90 S HN 0.751 nan 8.310 nan 0.000 0.510 91 H N -0.476 118.667 119.070 0.121 0.000 2.421 91 H HA 0.077 4.633 4.556 0.001 0.000 0.298 91 H C 1.557 176.983 175.328 0.164 0.000 1.087 91 H CA 1.555 57.683 56.048 0.133 0.000 1.330 91 H CB -0.517 29.336 29.762 0.152 0.000 1.388 91 H HN 0.554 nan 8.280 nan 0.000 0.526 92 H N 0.091 119.209 119.070 0.079 0.000 2.563 92 H HA -0.019 4.537 4.556 0.001 0.000 0.272 92 H C 1.089 176.449 175.328 0.053 0.000 1.005 92 H CA 0.142 56.232 56.048 0.070 0.000 1.171 92 H CB 0.463 30.253 29.762 0.046 0.000 1.351 92 H HN 0.364 nan 8.280 nan 0.000 0.602 93 I N 0.394 121.046 120.570 0.137 0.000 2.628 93 I HA -0.115 4.056 4.170 0.001 0.000 0.255 93 I C 1.746 177.908 176.117 0.076 0.000 1.119 93 I CA 0.783 62.133 61.300 0.083 0.000 1.448 93 I CB -0.455 37.560 38.000 0.026 0.000 1.133 93 I HN 0.222 nan 8.210 nan 0.000 0.438 94 L N 0.648 121.916 121.223 0.075 0.000 2.718 94 L HA 0.028 4.369 4.340 0.001 0.000 0.242 94 L C 1.534 178.438 176.870 0.057 0.000 1.203 94 L CA 0.158 55.035 54.840 0.062 0.000 1.011 94 L CB -0.236 41.858 42.059 0.058 0.000 1.250 94 L HN 0.150 nan 8.230 nan 0.000 0.437 95 E N 0.108 120.343 120.200 0.059 0.000 2.244 95 E HA -0.054 4.297 4.350 0.001 0.000 0.196 95 E C 1.742 178.371 176.600 0.049 0.000 0.939 95 E CA 0.448 56.863 56.400 0.025 0.000 0.884 95 E CB 0.311 29.997 29.700 -0.022 0.000 0.850 95 E HN 0.406 nan 8.360 nan 0.000 0.481 96 Q N -0.014 119.840 119.800 0.090 0.000 2.541 96 Q HA -0.050 4.291 4.340 0.001 0.000 0.215 96 Q C 1.298 177.374 176.000 0.127 0.000 0.977 96 Q CA 0.247 56.135 55.803 0.141 0.000 0.934 96 Q CB 0.194 29.061 28.738 0.215 0.000 0.988 96 Q HN 0.169 nan 8.270 nan 0.000 0.521 97 L N 0.563 121.836 121.223 0.084 0.000 2.102 97 L HA -0.088 4.252 4.340 0.001 0.000 0.202 97 L C 2.088 178.994 176.870 0.060 0.000 1.076 97 L CA 1.565 56.446 54.840 0.068 0.000 0.761 97 L CB -0.161 41.926 42.059 0.048 0.000 0.921 97 L HN -0.018 nan 8.230 nan 0.000 0.444 98 K N -0.588 119.843 120.400 0.052 0.000 2.026 98 K HA -0.180 4.141 4.320 0.001 0.000 0.208 98 K C 2.074 178.710 176.600 0.059 0.000 1.048 98 K CA 1.469 57.794 56.287 0.063 0.000 0.929 98 K CB -0.712 31.816 32.500 0.047 0.000 0.713 98 K HN 0.162 nan 8.250 nan 0.000 0.439 99 L N 1.395 122.628 121.223 0.016 0.000 2.012 99 L HA -0.174 4.167 4.340 0.001 0.000 0.210 99 L C 2.257 179.079 176.870 -0.081 0.000 1.073 99 L CA 1.478 56.284 54.840 -0.056 0.000 0.748 99 L CB -0.593 41.429 42.059 -0.063 0.000 0.891 99 L HN 0.046 nan 8.230 nan 0.000 0.431 100 V N -2.977 116.929 119.914 -0.014 0.000 2.490 100 V HA -0.156 3.964 4.120 0.001 0.000 0.250 100 V C 2.253 178.362 176.094 0.026 0.000 1.061 100 V CA 1.638 63.941 62.300 0.005 0.000 1.064 100 V CB -1.142 30.753 31.823 0.121 0.000 0.670 100 V HN 0.470 nan 8.190 nan 0.000 0.461 101 E N 0.951 121.190 120.200 0.065 0.000 2.505 101 E HA 0.228 4.579 4.350 0.001 0.000 0.197 101 E C 1.375 178.103 176.600 0.215 0.000 1.111 101 E CA 0.784 57.252 56.400 0.114 0.000 0.887 101 E CB -0.218 29.544 29.700 0.104 0.000 0.913 101 E HN 0.773 nan 8.360 nan 0.000 0.517 102 A N -0.684 122.170 122.820 0.057 0.000 2.377 102 A HA 0.198 4.519 4.320 0.001 0.000 0.209 102 A C 1.456 178.971 177.584 -0.115 0.000 1.359 102 A CA -0.229 51.748 52.037 -0.101 0.000 1.026 102 A CB 0.286 19.069 19.000 -0.362 0.000 1.224 102 A HN 0.222 nan 8.150 nan 0.000 0.528 103 I N -0.312 120.189 120.570 -0.115 0.000 3.059 103 I HA -0.006 4.164 4.170 0.001 0.000 0.270 103 I C 2.036 178.118 176.117 -0.059 0.000 1.238 103 I CA 1.110 62.325 61.300 -0.141 0.000 1.478 103 I CB -0.379 37.474 38.000 -0.245 0.000 1.097 103 I HN 0.295 nan 8.210 nan 0.000 0.455 104 K N 0.844 121.233 120.400 -0.017 0.000 2.262 104 K HA -0.017 4.304 4.320 0.001 0.000 0.200 104 K C 1.865 178.475 176.600 0.015 0.000 1.058 104 K CA 0.173 56.467 56.287 0.012 0.000 0.974 104 K CB 0.360 32.880 32.500 0.033 0.000 0.910 104 K HN 0.032 nan 8.250 nan 0.000 0.484 105 E N 0.295 120.513 120.200 0.031 0.000 2.333 105 E HA -0.114 4.236 4.350 0.001 0.000 0.198 105 E C 0.770 177.380 176.600 0.016 0.000 1.007 105 E CA 0.728 57.159 56.400 0.051 0.000 0.845 105 E CB 0.275 30.065 29.700 0.150 0.000 0.766 105 E HN 0.292 nan 8.360 nan 0.000 0.507 106 A N -0.517 122.291 122.820 -0.019 0.000 2.469 106 A HA 0.430 4.750 4.320 0.001 0.000 0.245 106 A C 1.262 178.828 177.584 -0.029 0.000 1.221 106 A CA 0.890 52.906 52.037 -0.034 0.000 0.946 106 A CB 0.221 19.181 19.000 -0.067 0.000 1.049 106 A HN 0.301 nan 8.150 nan 0.000 0.529 107 G N 1.689 110.478 108.800 -0.018 0.000 2.665 107 G HA2 -0.549 3.412 3.960 0.001 0.000 0.326 107 G HA3 -0.549 3.412 3.960 0.001 0.000 0.326 107 G C 0.979 175.867 174.900 -0.020 0.000 1.231 107 G CA 1.417 46.511 45.100 -0.010 0.000 0.992 107 G HN 1.413 nan 8.290 nan 0.000 0.549 108 N N -1.665 117.025 118.700 -0.017 0.000 2.341 108 N HA -0.300 4.440 4.740 0.001 0.000 0.229 108 N C 0.688 176.188 175.510 -0.016 0.000 0.769 108 N CA 1.989 55.026 53.050 -0.022 0.000 2.688 108 N CB -1.029 37.434 38.487 -0.039 0.000 0.826 108 N HN 0.815 nan 8.380 nan 0.000 0.488 109 I N 2.606 123.166 120.570 -0.017 0.000 2.598 109 I HA 0.011 4.182 4.170 0.001 0.000 0.284 109 I C 1.531 177.664 176.117 0.026 0.000 1.140 109 I CA 0.643 61.943 61.300 -0.000 0.000 1.420 109 I CB 1.161 39.157 38.000 -0.008 0.000 1.387 109 I HN 0.241 nan 8.210 nan 0.000 0.553 110 K N 4.995 125.413 120.400 0.029 0.000 2.393 110 K HA 0.118 4.438 4.320 0.001 0.000 0.193 110 K C 0.327 176.952 176.600 0.041 0.000 1.026 110 K CA 0.116 56.420 56.287 0.030 0.000 1.064 110 K CB 0.371 32.885 32.500 0.023 0.000 0.833 110 K HN 0.392 nan 8.250 nan 0.000 0.521 111 R N 0.403 120.948 120.500 0.075 0.000 3.146 111 R HA 0.085 4.425 4.340 0.001 0.000 0.283 111 R C -2.138 174.278 176.300 0.194 0.000 1.375 111 R CA -0.285 55.869 56.100 0.091 0.000 1.029 111 R CB -0.162 30.167 30.300 0.049 0.000 1.375 111 R HN -0.120 nan 8.270 nan 0.000 0.380 112 F N 6.024 126.006 119.950 0.053 0.000 2.404 112 F HA 0.510 5.037 4.527 0.001 0.000 0.354 112 F C -0.987 174.872 175.800 0.098 0.000 1.122 112 F CA -1.559 56.484 58.000 0.072 0.000 1.080 112 F CB 0.844 39.890 39.000 0.077 0.000 1.131 112 F HN 0.394 nan 8.300 nan 0.000 0.471 113 L N 8.082 129.261 121.223 -0.073 0.000 2.301 113 L HA 0.596 4.936 4.340 0.001 0.000 0.278 113 L C -2.629 174.002 176.870 -0.397 0.000 1.022 113 L CA -1.977 52.720 54.840 -0.238 0.000 0.854 113 L CB 0.820 42.865 42.059 -0.023 0.000 1.226 113 L HN 0.330 nan 8.230 nan 0.000 0.429 114 P HA 0.003 nan 4.420 nan 0.000 0.282 114 P C -0.047 177.211 177.300 -0.071 0.000 1.286 114 P CA -0.461 62.400 63.100 -0.398 0.000 0.777 114 P CB 0.683 32.135 31.700 -0.414 0.000 1.184 115 S N 0.207 115.942 115.700 0.058 0.000 2.700 115 S HA 0.070 4.541 4.470 0.001 0.000 0.321 115 S C 0.478 175.104 174.600 0.043 0.000 1.161 115 S CA -0.235 58.074 58.200 0.181 0.000 1.078 115 S CB -1.030 62.285 63.200 0.192 0.000 1.302 115 S HN 0.201 nan 8.310 nan 0.000 0.540 116 E N 2.953 123.096 120.200 -0.095 0.000 3.592 116 E HA 0.303 4.654 4.350 0.001 0.000 0.326 116 E C 0.127 176.678 176.600 -0.082 0.000 0.745 116 E CA -0.324 55.921 56.400 -0.259 0.000 1.407 116 E CB -0.394 28.996 29.700 -0.516 0.000 2.564 116 E HN 0.686 nan 8.360 nan 0.000 0.527 117 F N -0.082 119.887 119.950 0.031 0.000 3.093 117 F HA -0.242 4.286 4.527 0.001 0.000 0.287 117 F C 0.805 176.537 175.800 -0.112 0.000 0.882 117 F CA 0.442 58.477 58.000 0.058 0.000 1.063 117 F CB -1.565 37.580 39.000 0.242 0.000 1.097 117 F HN 0.424 nan 8.300 nan 0.000 0.604 118 G N -0.866 107.899 108.800 -0.059 0.000 3.453 118 G HA2 0.607 4.568 3.960 0.001 0.000 0.165 118 G HA3 0.607 4.568 3.960 0.001 0.000 0.165 118 G C -0.563 174.279 174.900 -0.096 0.000 1.220 118 G CA -0.566 44.445 45.100 -0.148 0.000 1.305 118 G HN 0.030 nan 8.290 nan 0.000 0.695 119 M N 1.851 121.433 119.600 -0.031 0.000 2.277 119 M HA 0.301 4.781 4.480 0.001 0.000 0.350 119 M C -0.760 175.516 176.300 -0.039 0.000 1.180 119 M CA -0.511 54.770 55.300 -0.032 0.000 1.103 119 M CB 1.514 34.087 32.600 -0.044 0.000 1.577 119 M HN 0.362 nan 8.290 nan 0.000 0.459 120 D N 5.177 125.514 120.400 -0.106 0.000 2.363 120 D HA 0.064 4.705 4.640 0.001 0.000 0.263 120 D C -1.610 174.549 176.300 -0.235 0.000 1.258 120 D CA -1.280 52.625 54.000 -0.158 0.000 0.907 120 D CB 1.037 41.778 40.800 -0.098 0.000 1.107 120 D HN 0.323 nan 8.370 nan 0.000 0.495 121 P HA -0.029 nan 4.420 nan 0.000 0.231 121 P C 0.559 177.726 177.300 -0.221 0.000 1.168 121 P CA 0.255 63.267 63.100 -0.146 0.000 0.779 121 P CB 0.673 32.426 31.700 0.088 0.000 0.844 122 D N -0.146 120.125 120.400 -0.214 0.000 2.317 122 D HA -0.009 4.632 4.640 0.001 0.000 0.211 122 D C 0.935 177.122 176.300 -0.188 0.000 0.966 122 D CA 0.426 54.321 54.000 -0.176 0.000 0.876 122 D CB -0.256 40.463 40.800 -0.136 0.000 0.927 122 D HN 0.074 nan 8.370 nan 0.000 0.519 123 I N 2.225 122.630 120.570 -0.274 0.000 2.553 123 I HA -0.061 4.109 4.170 0.001 0.000 0.295 123 I C 0.734 176.666 176.117 -0.309 0.000 1.128 123 I CA -0.188 60.910 61.300 -0.336 0.000 2.128 123 I CB -1.377 36.289 38.000 -0.558 0.000 1.543 123 I HN 0.009 nan 8.210 nan 0.000 0.970 124 M N 3.822 123.301 119.600 -0.202 0.000 3.010 124 M HA -0.151 4.329 4.480 0.001 0.000 0.442 124 M C 0.591 176.756 176.300 -0.225 0.000 1.716 124 M CA 0.795 55.993 55.300 -0.171 0.000 1.257 124 M CB -0.853 31.695 32.600 -0.087 0.000 1.922 124 M HN 0.336 nan 8.290 nan 0.000 0.490 125 E N 3.162 123.108 120.200 -0.423 0.000 2.220 125 E HA -0.037 4.314 4.350 0.001 0.000 0.272 125 E C 0.811 177.172 176.600 -0.399 0.000 1.099 125 E CA 0.007 55.956 56.400 -0.752 0.000 0.907 125 E CB 0.244 29.396 29.700 -0.914 0.000 1.022 125 E HN 0.587 nan 8.360 nan 0.000 0.428 126 H N 1.414 120.386 119.070 -0.164 0.000 2.547 126 H HA 0.293 4.849 4.556 0.001 0.000 0.266 126 H C 0.551 175.820 175.328 -0.097 0.000 0.988 126 H CA 0.159 56.141 56.048 -0.111 0.000 1.147 126 H CB -0.006 29.689 29.762 -0.112 0.000 1.365 126 H HN 0.403 nan 8.280 nan 0.000 0.589 127 A N 1.342 123.972 122.820 -0.317 0.000 2.586 127 A HA 0.157 4.477 4.320 0.001 0.000 0.231 127 A C 0.196 177.779 177.584 -0.001 0.000 1.055 127 A CA -0.341 51.595 52.037 -0.169 0.000 0.756 127 A CB -0.234 18.578 19.000 -0.312 0.000 0.988 127 A HN 0.466 nan 8.150 nan 0.000 0.509 128 L N 1.753 123.003 121.223 0.045 0.000 2.456 128 L HA 0.073 4.413 4.340 0.001 0.000 0.272 128 L C 1.004 177.900 176.870 0.042 0.000 1.189 128 L CA 0.214 55.083 54.840 0.049 0.000 0.846 128 L CB 0.388 42.484 42.059 0.062 0.000 1.111 128 L HN 0.728 nan 8.230 nan 0.000 0.475 129 Q N 4.221 124.029 119.800 0.014 0.000 2.297 129 Q HA 0.116 4.456 4.340 0.001 0.000 0.267 129 Q C -1.631 174.342 176.000 -0.045 0.000 1.006 129 Q CA -1.362 54.434 55.803 -0.012 0.000 0.896 129 Q CB 1.011 29.734 28.738 -0.026 0.000 1.186 129 Q HN 0.387 nan 8.270 nan 0.000 0.392 130 P HA 0.096 nan 4.420 nan 0.000 0.268 130 P C 1.067 178.391 177.300 0.040 0.000 1.248 130 P CA 0.148 63.207 63.100 -0.068 0.000 0.851 130 P CB 0.457 32.004 31.700 -0.255 0.000 1.238 131 G N 1.340 110.206 108.800 0.110 0.000 2.499 131 G HA2 -0.274 3.687 3.960 0.001 0.000 0.221 131 G HA3 -0.274 3.687 3.960 0.001 0.000 0.221 131 G C 1.540 176.518 174.900 0.131 0.000 1.109 131 G CA 1.271 46.519 45.100 0.248 0.000 0.749 131 G HN 0.413 nan 8.290 nan 0.000 0.568 132 S N 0.379 116.181 115.700 0.170 0.000 2.442 132 S HA 0.024 4.494 4.470 0.001 0.000 0.236 132 S C 1.487 176.150 174.600 0.104 0.000 1.007 132 S CA 0.333 58.707 58.200 0.290 0.000 0.965 132 S CB -0.254 63.034 63.200 0.147 0.000 0.773 132 S HN 0.333 nan 8.310 nan 0.000 0.504 133 I N 2.124 122.712 120.570 0.029 0.000 3.078 133 I HA 0.198 4.368 4.170 0.001 0.000 0.296 133 I C 0.885 176.965 176.117 -0.062 0.000 1.195 133 I CA -0.081 61.226 61.300 0.012 0.000 1.542 133 I CB -0.592 37.455 38.000 0.079 0.000 1.414 133 I HN 0.246 nan 8.210 nan 0.000 0.598 134 T N -0.447 113.978 114.554 -0.214 0.000 3.636 134 T HA 0.132 4.482 4.350 0.001 0.000 0.279 134 T C 1.103 175.558 174.700 -0.407 0.000 0.977 134 T CA 0.077 61.949 62.100 -0.380 0.000 1.139 134 T CB -0.204 68.272 68.868 -0.653 0.000 1.147 134 T HN 0.168 nan 8.240 nan 0.000 0.442 135 F N 2.067 121.965 119.950 -0.086 0.000 2.365 135 F HA 0.070 4.597 4.527 0.001 0.000 0.300 135 F C 2.038 177.768 175.800 -0.116 0.000 1.090 135 F CA 0.292 58.210 58.000 -0.137 0.000 1.408 135 F CB -0.388 38.494 39.000 -0.197 0.000 1.060 135 F HN 0.178 nan 8.300 nan 0.000 0.534 136 I N 0.253 120.842 120.570 0.032 0.000 2.233 136 I HA -0.210 3.960 4.170 0.001 0.000 0.243 136 I C 1.920 178.026 176.117 -0.018 0.000 1.093 136 I CA 1.267 62.572 61.300 0.008 0.000 1.380 136 I CB -1.334 36.673 38.000 0.012 0.000 1.067 136 I HN 0.087 nan 8.210 nan 0.000 0.413 137 D N 1.492 121.872 120.400 -0.032 0.000 2.144 137 D HA -0.151 4.489 4.640 0.001 0.000 0.199 137 D C 2.084 178.357 176.300 -0.044 0.000 0.984 137 D CA 1.175 55.157 54.000 -0.029 0.000 0.834 137 D CB -0.132 40.651 40.800 -0.028 0.000 0.955 137 D HN 0.437 nan 8.370 nan 0.000 0.465 138 K N 0.189 120.546 120.400 -0.071 0.000 2.365 138 K HA 0.113 4.434 4.320 0.001 0.000 0.197 138 K C 2.026 178.542 176.600 -0.140 0.000 1.042 138 K CA 0.138 56.361 56.287 -0.106 0.000 0.987 138 K CB 0.362 32.786 32.500 -0.126 0.000 0.779 138 K HN 0.003 nan 8.250 nan 0.000 0.484 139 R N 1.310 121.750 120.500 -0.101 0.000 2.161 139 R HA 0.043 4.383 4.340 0.001 0.000 0.213 139 R C 1.782 178.025 176.300 -0.095 0.000 1.055 139 R CA 0.699 56.727 56.100 -0.119 0.000 0.996 139 R CB 0.156 30.408 30.300 -0.081 0.000 0.901 139 R HN 0.077 nan 8.270 nan 0.000 0.456 140 K N -0.061 120.302 120.400 -0.061 0.000 2.209 140 K HA -0.087 4.233 4.320 0.001 0.000 0.204 140 K C 1.795 178.375 176.600 -0.033 0.000 1.048 140 K CA 1.060 57.325 56.287 -0.037 0.000 0.940 140 K CB 0.170 32.660 32.500 -0.016 0.000 0.729 140 K HN 0.017 nan 8.250 nan 0.000 0.451 141 V N 0.835 120.718 119.914 -0.050 0.000 2.331 141 V HA -0.135 3.985 4.120 0.001 0.000 0.242 141 V C 2.073 178.131 176.094 -0.060 0.000 1.034 141 V CA 1.184 63.467 62.300 -0.029 0.000 1.027 141 V CB -0.366 31.440 31.823 -0.028 0.000 0.667 141 V HN 0.222 nan 8.190 nan 0.000 0.457 142 R N 0.226 120.627 120.500 -0.165 0.000 2.113 142 R HA -0.188 4.152 4.340 0.001 0.000 0.244 142 R C 2.472 178.711 176.300 -0.102 0.000 1.142 142 R CA 1.614 57.592 56.100 -0.203 0.000 0.953 142 R CB -0.439 29.589 30.300 -0.455 0.000 0.860 142 R HN 0.381 nan 8.270 nan 0.000 0.438 143 R N 0.293 120.743 120.500 -0.082 0.000 2.115 143 R HA -0.014 4.326 4.340 0.001 0.000 0.230 143 R C 2.162 178.450 176.300 -0.020 0.000 1.111 143 R CA 1.407 57.481 56.100 -0.044 0.000 0.976 143 R CB -0.795 29.486 30.300 -0.032 0.000 0.870 143 R HN 0.288 nan 8.270 nan 0.000 0.445 144 A N 1.464 124.279 122.820 -0.009 0.000 1.898 144 A HA -0.058 4.262 4.320 0.001 0.000 0.216 144 A C 2.337 179.945 177.584 0.040 0.000 1.181 144 A CA 0.954 53.004 52.037 0.022 0.000 0.620 144 A CB -0.455 18.568 19.000 0.038 0.000 0.819 144 A HN 0.159 nan 8.150 nan 0.000 0.442 145 I N -0.301 120.292 120.570 0.038 0.000 2.163 145 I HA -0.304 3.866 4.170 0.001 0.000 0.243 145 I C 2.523 178.658 176.117 0.030 0.000 1.085 145 I CA 1.849 63.185 61.300 0.059 0.000 1.347 145 I CB -0.568 37.431 38.000 -0.001 0.000 1.044 145 I HN 0.456 nan 8.210 nan 0.000 0.408 146 E N 0.800 120.975 120.200 -0.042 0.000 2.077 146 E HA -0.190 4.161 4.350 0.001 0.000 0.193 146 E C 2.289 178.924 176.600 0.058 0.000 0.989 146 E CA 1.343 57.752 56.400 0.015 0.000 0.800 146 E CB -0.146 29.536 29.700 -0.030 0.000 0.746 146 E HN 0.524 nan 8.360 nan 0.000 0.452 147 A N 1.007 123.850 122.820 0.038 0.000 2.016 147 A HA 0.130 4.450 4.320 0.001 0.000 0.217 147 A C 2.188 179.798 177.584 0.043 0.000 1.162 147 A CA 1.024 53.083 52.037 0.038 0.000 0.662 147 A CB -0.106 18.909 19.000 0.025 0.000 0.812 147 A HN 0.236 nan 8.150 nan 0.000 0.450 148 A N -0.840 122.010 122.820 0.050 0.000 2.235 148 A HA 0.343 4.663 4.320 0.001 0.000 0.208 148 A C 1.200 178.824 177.584 0.066 0.000 1.172 148 A CA 0.927 52.997 52.037 0.055 0.000 0.786 148 A CB -0.779 18.259 19.000 0.062 0.000 0.804 148 A HN 0.958 nan 8.150 nan 0.000 0.479 149 S N -1.259 114.487 115.700 0.077 0.000 3.533 149 S HA -0.182 4.288 4.470 0.001 0.000 0.347 149 S C 0.198 174.862 174.600 0.106 0.000 1.101 149 S CA 0.977 59.230 58.200 0.088 0.000 1.009 149 S CB -2.134 61.101 63.200 0.059 0.000 0.916 149 S HN 0.616 nan 8.310 nan 0.000 0.496 150 I N 1.869 122.521 120.570 0.137 0.000 2.496 150 I HA 0.234 4.405 4.170 0.001 0.000 0.285 150 I C -1.821 174.439 176.117 0.239 0.000 1.080 150 I CA -2.239 59.160 61.300 0.166 0.000 1.404 150 I CB 0.473 38.594 38.000 0.202 0.000 1.403 150 I HN -0.055 nan 8.210 nan 0.000 0.539 151 P HA 0.157 nan 4.420 nan 0.000 0.272 151 P C -1.359 176.062 177.300 0.202 0.000 1.230 151 P CA 0.242 63.411 63.100 0.114 0.000 0.788 151 P CB 0.452 32.167 31.700 0.025 0.000 0.949 152 Y N -2.598 117.632 120.300 -0.116 0.000 2.905 152 Y HA 0.832 5.382 4.550 0.001 0.000 0.322 152 Y C -1.296 174.432 175.900 -0.286 0.000 1.455 152 Y CA -1.046 56.913 58.100 -0.235 0.000 1.083 152 Y CB 0.404 38.590 38.460 -0.456 0.000 1.473 152 Y HN 0.215 nan 8.280 nan 0.000 0.449 153 T N 0.747 115.200 114.554 -0.168 0.000 3.767 153 T HA 0.292 4.642 4.350 0.001 0.000 0.360 153 T C -2.043 172.577 174.700 -0.135 0.000 1.181 153 T CA -0.745 61.246 62.100 -0.180 0.000 1.110 153 T CB 0.259 69.079 68.868 -0.080 0.000 1.201 153 T HN 0.625 nan 8.240 nan 0.000 0.474 154 Y N 1.734 122.016 120.300 -0.031 0.000 2.385 154 Y HA 0.488 5.039 4.550 0.001 0.000 0.341 154 Y C 0.381 176.122 175.900 -0.266 0.000 0.965 154 Y CA -1.136 56.859 58.100 -0.174 0.000 1.180 154 Y CB 1.121 39.482 38.460 -0.165 0.000 1.139 154 Y HN 0.313 nan 8.280 nan 0.000 0.502 155 V N 3.747 123.533 119.914 -0.213 0.000 2.389 155 V HA 0.079 4.199 4.120 0.001 0.000 0.264 155 V C 0.135 176.024 176.094 -0.341 0.000 1.049 155 V CA -0.093 62.040 62.300 -0.277 0.000 0.932 155 V CB 1.101 32.749 31.823 -0.292 0.000 1.011 155 V HN 0.722 nan 8.190 nan 0.000 0.475 156 S N 3.443 118.982 115.700 -0.268 0.000 2.429 156 S HA 0.399 4.869 4.470 0.001 0.000 0.302 156 S C 0.850 175.415 174.600 -0.059 0.000 1.115 156 S CA -0.010 58.068 58.200 -0.204 0.000 1.095 156 S CB 0.993 64.013 63.200 -0.301 0.000 0.987 156 S HN 0.964 nan 8.310 nan 0.000 0.474 157 S N 3.618 119.308 115.700 -0.016 0.000 2.733 157 S HA 0.321 4.792 4.470 0.001 0.000 0.247 157 S C 0.441 175.021 174.600 -0.033 0.000 1.043 157 S CA -0.255 57.972 58.200 0.045 0.000 1.066 157 S CB -0.685 62.632 63.200 0.195 0.000 1.045 157 S HN 0.901 nan 8.310 nan 0.000 0.586 158 N N 0.385 119.018 118.700 -0.112 0.000 1.476 158 N HA -0.201 4.539 4.740 0.001 0.000 0.130 158 N C -0.841 174.446 175.510 -0.371 0.000 0.863 158 N CA 0.984 53.901 53.050 -0.222 0.000 0.896 158 N CB -1.018 37.356 38.487 -0.189 0.000 1.018 158 N HN 0.343 nan 8.380 nan 0.000 0.624 159 M N 0.961 120.302 119.600 -0.431 0.000 2.184 159 M HA 0.223 4.704 4.480 0.001 0.000 0.351 159 M C -0.734 175.511 176.300 -0.091 0.000 1.395 159 M CA 0.216 55.261 55.300 -0.424 0.000 1.117 159 M CB -0.121 32.040 32.600 -0.732 0.000 1.708 159 M HN 0.237 nan 8.290 nan 0.000 0.468 160 F N 1.848 121.879 119.950 0.134 0.000 2.541 160 F HA 0.139 4.667 4.527 0.001 0.000 0.378 160 F C 1.364 177.317 175.800 0.255 0.000 1.068 160 F CA -0.181 57.883 58.000 0.105 0.000 1.199 160 F CB -0.126 38.766 39.000 -0.181 0.000 1.091 160 F HN 0.728 nan 8.300 nan 0.000 0.555 161 A N 3.711 126.702 122.820 0.285 0.000 1.892 161 A HA -0.137 4.183 4.320 0.001 0.000 0.218 161 A C 2.453 179.996 177.584 -0.069 0.000 1.188 161 A CA 1.918 53.938 52.037 -0.029 0.000 0.631 161 A CB -1.371 17.227 19.000 -0.669 0.000 0.822 161 A HN 0.895 nan 8.150 nan 0.000 0.447 162 G N -2.483 106.408 108.800 0.151 0.000 2.498 162 G HA2 -0.104 3.856 3.960 0.001 0.000 0.219 162 G HA3 -0.104 3.856 3.960 0.001 0.000 0.219 162 G C 1.193 176.194 174.900 0.168 0.000 1.119 162 G CA 1.177 46.497 45.100 0.367 0.000 0.766 162 G HN 0.605 nan 8.290 nan 0.000 0.552 163 Y N -2.087 118.261 120.300 0.079 0.000 2.481 163 Y HA 0.439 4.990 4.550 0.001 0.000 0.258 163 Y C 1.777 177.445 175.900 -0.387 0.000 1.103 163 Y CA -0.603 57.434 58.100 -0.105 0.000 1.287 163 Y CB 0.088 38.554 38.460 0.009 0.000 1.108 163 Y HN 0.199 nan 8.280 nan 0.000 0.529 164 F N -1.574 118.551 119.950 0.291 0.000 2.549 164 F HA 0.292 4.819 4.527 0.001 0.000 0.275 164 F C 2.308 178.393 175.800 0.475 0.000 0.990 164 F CA 0.660 58.852 58.000 0.321 0.000 1.274 164 F CB -0.520 38.594 39.000 0.190 0.000 1.064 164 F HN -0.132 nan 8.300 nan 0.000 0.715 165 A N 0.229 123.402 122.820 0.589 0.000 1.898 165 A HA -0.019 4.301 4.320 0.001 0.000 0.216 165 A C 2.363 179.826 177.584 -0.201 0.000 1.181 165 A CA 1.807 53.911 52.037 0.112 0.000 0.620 165 A CB -1.581 17.365 19.000 -0.089 0.000 0.819 165 A HN 0.394 nan 8.150 nan 0.000 0.442 166 G N -1.533 107.096 108.800 -0.286 0.000 2.471 166 G HA2 -0.042 3.918 3.960 0.001 0.000 0.219 166 G HA3 -0.042 3.918 3.960 0.001 0.000 0.219 166 G C 1.662 176.333 174.900 -0.381 0.000 1.125 166 G CA 1.342 46.057 45.100 -0.641 0.000 0.775 166 G HN 0.522 nan 8.290 nan 0.000 0.548 167 S N -0.582 115.003 115.700 -0.191 0.000 2.497 167 S HA 0.222 4.692 4.470 0.001 0.000 0.218 167 S C 1.244 175.781 174.600 -0.106 0.000 1.023 167 S CA -0.148 57.970 58.200 -0.136 0.000 0.913 167 S CB -0.133 62.990 63.200 -0.128 0.000 0.800 167 S HN 0.377 nan 8.310 nan 0.000 0.505 168 L N 0.635 121.828 121.223 -0.050 0.000 3.717 168 L HA -0.283 4.057 4.340 0.001 0.000 0.414 168 L C 0.600 177.538 176.870 0.113 0.000 1.228 168 L CA -0.003 54.850 54.840 0.021 0.000 0.918 168 L CB -2.653 39.346 42.059 -0.099 0.000 1.865 168 L HN 0.424 nan 8.230 nan 0.000 0.922 169 A N -1.420 121.544 122.820 0.240 0.000 2.748 169 A HA -0.263 4.057 4.320 0.001 0.000 0.297 169 A C 0.943 178.672 177.584 0.241 0.000 1.508 169 A CA 1.815 54.030 52.037 0.296 0.000 0.799 169 A CB -0.805 18.397 19.000 0.337 0.000 1.011 169 A HN 0.681 nan 8.150 nan 0.000 0.500 170 Q N -1.746 118.114 119.800 0.099 0.000 2.700 170 Q HA 0.607 4.947 4.340 0.001 0.000 0.191 170 Q C 1.007 177.086 176.000 0.132 0.000 1.134 170 Q CA 0.850 56.701 55.803 0.081 0.000 1.193 170 Q CB 0.187 28.904 28.738 -0.035 0.000 1.250 170 Q HN 0.988 nan 8.270 nan 0.000 0.670 171 L N 0.245 121.524 121.223 0.093 0.000 3.360 171 L HA 0.198 4.538 4.340 0.001 0.000 0.303 171 L C 0.200 177.094 176.870 0.040 0.000 1.218 171 L CA 0.502 55.412 54.840 0.118 0.000 1.059 171 L CB 0.252 42.459 42.059 0.246 0.000 1.468 171 L HN 0.744 nan 8.230 nan 0.000 0.614 172 D N -0.672 119.697 120.400 -0.051 0.000 2.348 172 D HA 0.122 4.762 4.640 0.001 0.000 0.216 172 D C 1.635 177.923 176.300 -0.021 0.000 0.970 172 D CA 0.992 54.915 54.000 -0.127 0.000 0.889 172 D CB -0.011 40.546 40.800 -0.404 0.000 0.912 172 D HN 0.354 nan 8.370 nan 0.000 0.524 173 G N 0.244 109.056 108.800 0.021 0.000 2.268 173 G HA2 -0.273 3.687 3.960 0.001 0.000 0.240 173 G HA3 -0.273 3.687 3.960 0.001 0.000 0.240 173 G C -0.050 174.948 174.900 0.164 0.000 1.010 173 G CA 0.090 45.251 45.100 0.102 0.000 0.618 173 G HN 0.535 nan 8.290 nan 0.000 0.516 174 H N 1.975 121.033 119.070 -0.021 0.000 3.362 174 H HA 0.352 4.908 4.556 0.001 0.000 0.248 174 H C 1.772 177.071 175.328 -0.048 0.000 1.276 174 H CA -0.375 55.656 56.048 -0.029 0.000 1.520 174 H CB 0.060 29.812 29.762 -0.017 0.000 1.624 174 H HN 0.174 nan 8.280 nan 0.000 0.502 175 M N 2.086 121.714 119.600 0.048 0.000 2.864 175 M HA -0.046 4.434 4.480 0.001 0.000 0.218 175 M C 0.113 176.437 176.300 0.040 0.000 0.977 175 M CA 1.093 56.382 55.300 -0.019 0.000 1.093 175 M CB -1.085 31.465 32.600 -0.084 0.000 1.555 175 M HN 0.521 nan 8.290 nan 0.000 0.554 176 M N 0.749 120.375 119.600 0.043 0.000 2.644 176 M HA 0.428 4.909 4.480 0.001 0.000 0.304 176 M C -2.285 173.935 176.300 -0.133 0.000 1.215 176 M CA -1.657 53.679 55.300 0.061 0.000 0.871 176 M CB 2.738 35.386 32.600 0.080 0.000 1.740 176 M HN -0.235 nan 8.290 nan 0.000 0.464 177 P HA 0.280 nan 4.420 nan 0.000 0.276 177 P C -2.735 174.385 177.300 -0.300 0.000 1.243 177 P CA -1.159 61.552 63.100 -0.649 0.000 0.768 177 P CB -0.365 30.371 31.700 -1.608 0.000 0.856 178 P HA 0.097 nan 4.420 nan 0.000 0.267 178 P C 0.932 178.424 177.300 0.321 0.000 1.201 178 P CA 0.100 63.261 63.100 0.101 0.000 0.775 178 P CB 0.447 32.177 31.700 0.050 0.000 0.854 179 R N 1.225 121.866 120.500 0.235 0.000 2.206 179 R HA 0.055 4.396 4.340 0.001 0.000 0.198 179 R C 1.238 177.616 176.300 0.129 0.000 0.986 179 R CA 1.341 57.575 56.100 0.223 0.000 1.029 179 R CB -0.354 30.045 30.300 0.166 0.000 0.966 179 R HN 0.516 nan 8.270 nan 0.000 0.487 180 D N -1.107 119.352 120.400 0.098 0.000 3.234 180 D HA 0.149 4.789 4.640 0.001 0.000 0.281 180 D C -0.192 176.130 176.300 0.036 0.000 1.405 180 D CA 0.294 54.327 54.000 0.055 0.000 1.115 180 D CB 0.567 41.393 40.800 0.042 0.000 1.198 180 D HN -0.136 nan 8.370 nan 0.000 0.388 181 K N 0.272 120.685 120.400 0.021 0.000 2.166 181 K HA 0.622 4.942 4.320 0.001 0.000 0.245 181 K C -1.640 174.941 176.600 -0.033 0.000 0.967 181 K CA -0.836 55.445 56.287 -0.010 0.000 0.863 181 K CB 2.139 34.628 32.500 -0.017 0.000 1.107 181 K HN 0.002 nan 8.250 nan 0.000 0.436 182 V N 4.273 124.141 119.914 -0.076 0.000 2.932 182 V HA 0.383 4.503 4.120 0.001 0.000 0.307 182 V C -1.700 174.263 176.094 -0.218 0.000 1.147 182 V CA -0.973 61.252 62.300 -0.124 0.000 0.951 182 V CB 2.035 33.802 31.823 -0.093 0.000 1.031 182 V HN 0.624 nan 8.190 nan 0.000 0.426 183 L N 6.419 127.469 121.223 -0.289 0.000 2.287 183 L HA 0.558 4.898 4.340 0.001 0.000 0.287 183 L C -0.303 176.138 176.870 -0.716 0.000 1.022 183 L CA -0.410 54.163 54.840 -0.446 0.000 0.814 183 L CB 1.598 43.415 42.059 -0.403 0.000 1.217 183 L HN 0.497 nan 8.230 nan 0.000 0.420 184 I N 3.768 123.881 120.570 -0.762 0.000 2.365 184 I HA 0.187 4.358 4.170 0.001 0.000 0.291 184 I C -0.295 175.371 176.117 -0.751 0.000 1.004 184 I CA -0.538 60.292 61.300 -0.783 0.000 1.311 184 I CB 0.857 38.242 38.000 -1.025 0.000 1.401 184 I HN 0.399 nan 8.210 nan 0.000 0.491 185 Y N 4.214 124.289 120.300 -0.375 0.000 2.425 185 Y HA 0.441 4.991 4.550 0.001 0.000 0.347 185 Y C 1.386 176.944 175.900 -0.570 0.000 0.976 185 Y CA 0.845 58.633 58.100 -0.520 0.000 1.190 185 Y CB 0.971 38.996 38.460 -0.726 0.000 1.136 185 Y HN 0.949 nan 8.280 nan 0.000 0.517 186 G N 3.037 111.745 108.800 -0.153 0.000 4.026 186 G HA2 -0.395 3.565 3.960 0.001 0.000 0.309 186 G HA3 -0.395 3.565 3.960 0.001 0.000 0.309 186 G C 0.853 175.872 174.900 0.199 0.000 1.411 186 G CA 0.750 45.914 45.100 0.108 0.000 1.037 186 G HN 0.701 nan 8.290 nan 0.000 0.687 187 D N 0.831 121.321 120.400 0.150 0.000 2.480 187 D HA 0.342 4.982 4.640 0.001 0.000 0.243 187 D C 1.710 178.154 176.300 0.241 0.000 1.120 187 D CA 1.228 55.341 54.000 0.188 0.000 0.835 187 D CB 0.088 40.906 40.800 0.030 0.000 1.204 187 D HN 2.146 nan 8.370 nan 0.000 0.513 188 G N 1.583 110.438 108.800 0.093 0.000 2.160 188 G HA2 -0.349 3.612 3.960 0.001 0.000 0.251 188 G HA3 -0.349 3.612 3.960 0.001 0.000 0.251 188 G C 0.556 175.511 174.900 0.092 0.000 1.008 188 G CA 0.532 45.663 45.100 0.051 0.000 0.724 188 G HN 0.476 nan 8.290 nan 0.000 0.514 189 N N -1.083 117.669 118.700 0.085 0.000 2.422 189 N HA 0.214 4.954 4.740 0.001 0.000 0.181 189 N C 0.849 176.423 175.510 0.107 0.000 1.080 189 N CA 0.248 53.351 53.050 0.088 0.000 0.893 189 N CB 0.537 39.062 38.487 0.064 0.000 0.973 189 N HN 0.347 nan 8.380 nan 0.000 0.456 190 V N 2.267 122.249 119.914 0.113 0.000 2.686 190 V HA 0.052 4.172 4.120 0.001 0.000 0.295 190 V C 0.515 176.713 176.094 0.173 0.000 1.055 190 V CA -0.416 61.957 62.300 0.122 0.000 1.050 190 V CB 0.906 32.781 31.823 0.087 0.000 0.984 190 V HN 0.115 nan 8.190 nan 0.000 0.482 191 K N 3.046 123.527 120.400 0.136 0.000 2.350 191 K HA 0.490 4.810 4.320 0.001 0.000 0.279 191 K C 0.272 176.860 176.600 -0.021 0.000 1.027 191 K CA 0.235 56.586 56.287 0.107 0.000 0.969 191 K CB 1.131 33.706 32.500 0.125 0.000 0.954 191 K HN 0.977 nan 8.250 nan 0.000 0.474 192 G N 1.584 110.370 108.800 -0.023 0.000 2.619 192 G HA2 0.673 4.633 3.960 0.001 0.000 0.296 192 G HA3 0.673 4.633 3.960 0.001 0.000 0.296 192 G C -0.992 173.799 174.900 -0.182 0.000 1.334 192 G CA -0.763 44.157 45.100 -0.300 0.000 0.934 192 G HN 0.430 nan 8.290 nan 0.000 0.476 193 I N 0.265 120.638 120.570 -0.328 0.000 2.389 193 I HA 0.357 4.527 4.170 0.001 0.000 0.288 193 I C -1.299 174.693 176.117 -0.207 0.000 0.999 193 I CA -0.582 60.631 61.300 -0.145 0.000 1.129 193 I CB 1.903 39.791 38.000 -0.187 0.000 1.288 193 I HN 0.376 nan 8.210 nan 0.000 0.444 194 W N 6.689 127.925 121.300 -0.107 0.000 2.299 194 W HA 0.595 5.255 4.660 0.001 0.000 0.319 194 W C -0.360 176.141 176.519 -0.029 0.000 1.008 194 W CA -0.834 56.477 57.345 -0.056 0.000 1.384 194 W CB 0.891 30.338 29.460 -0.022 0.000 1.220 194 W HN 0.098 nan 8.180 nan 0.000 0.402 195 V N 2.974 122.985 119.914 0.161 0.000 2.834 195 V HA 0.377 4.497 4.120 0.001 0.000 0.313 195 V C -0.380 175.860 176.094 0.244 0.000 1.060 195 V CA -0.625 61.787 62.300 0.186 0.000 0.989 195 V CB 1.902 33.825 31.823 0.167 0.000 1.041 195 V HN 0.479 nan 8.190 nan 0.000 0.459 196 D N 2.653 123.231 120.400 0.297 0.000 2.308 196 D HA 0.200 4.840 4.640 0.001 0.000 0.251 196 D C 0.917 177.430 176.300 0.356 0.000 1.127 196 D CA -0.025 54.197 54.000 0.369 0.000 0.876 196 D CB 1.496 42.566 40.800 0.449 0.000 1.176 196 D HN 0.629 nan 8.370 nan 0.000 0.446 197 E N 1.842 122.258 120.200 0.361 0.000 2.187 197 E HA -0.211 4.139 4.350 0.001 0.000 0.199 197 E C 0.890 177.595 176.600 0.176 0.000 1.004 197 E CA 1.369 57.913 56.400 0.241 0.000 0.813 197 E CB 0.077 29.875 29.700 0.162 0.000 0.736 197 E HN 0.552 nan 8.360 nan 0.000 0.468 198 D N 0.229 120.745 120.400 0.194 0.000 2.249 198 D HA -0.073 4.567 4.640 0.001 0.000 0.205 198 D C 0.927 177.302 176.300 0.126 0.000 0.962 198 D CA 0.668 54.748 54.000 0.133 0.000 0.860 198 D CB -0.003 40.869 40.800 0.120 0.000 0.955 198 D HN 0.221 nan 8.370 nan 0.000 0.505 199 D N 0.732 121.242 120.400 0.184 0.000 2.234 199 D HA -0.061 4.579 4.640 0.001 0.000 0.205 199 D C 2.371 178.848 176.300 0.294 0.000 0.962 199 D CA 0.234 54.328 54.000 0.157 0.000 0.855 199 D CB 0.220 41.188 40.800 0.282 0.000 0.951 199 D HN 0.075 nan 8.370 nan 0.000 0.500 200 V N 1.729 121.835 119.914 0.320 0.000 2.231 200 V HA -0.232 3.888 4.120 0.001 0.000 0.248 200 V C 2.702 178.951 176.094 0.258 0.000 1.054 200 V CA 2.244 64.751 62.300 0.345 0.000 1.015 200 V CB -1.294 30.729 31.823 0.333 0.000 0.638 200 V HN 0.222 nan 8.190 nan 0.000 0.444 201 G N -0.366 108.513 108.800 0.132 0.000 2.514 201 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 201 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 201 G C 1.652 176.591 174.900 0.065 0.000 1.198 201 G CA 1.835 46.971 45.100 0.060 0.000 0.780 201 G HN 0.472 nan 8.290 nan 0.000 0.565 202 T N 0.407 114.976 114.554 0.024 0.000 2.555 202 T HA -0.228 4.123 4.350 0.001 0.000 0.264 202 T C 2.094 176.775 174.700 -0.031 0.000 1.083 202 T CA 1.737 63.801 62.100 -0.059 0.000 1.179 202 T CB -0.642 68.109 68.868 -0.195 0.000 0.863 202 T HN 0.407 nan 8.240 nan 0.000 0.412 203 Y N 1.490 121.834 120.300 0.073 0.000 2.298 203 Y HA -0.188 4.362 4.550 0.001 0.000 0.287 203 Y C 2.978 178.933 175.900 0.092 0.000 1.164 203 Y CA 0.935 59.094 58.100 0.098 0.000 1.229 203 Y CB -0.651 37.940 38.460 0.217 0.000 0.977 203 Y HN 0.262 nan 8.280 nan 0.000 0.538 204 T N -0.157 114.557 114.554 0.266 0.000 2.857 204 T HA -0.091 4.259 4.350 0.001 0.000 0.266 204 T C 1.710 176.475 174.700 0.109 0.000 1.048 204 T CA 0.993 63.235 62.100 0.236 0.000 1.139 204 T CB -0.050 69.005 68.868 0.312 0.000 0.874 204 T HN 0.163 nan 8.240 nan 0.000 0.455 205 I N 1.432 122.022 120.570 0.033 0.000 2.584 205 I HA 0.040 4.210 4.170 0.001 0.000 0.255 205 I C 1.951 178.015 176.117 -0.090 0.000 1.145 205 I CA 0.997 62.267 61.300 -0.051 0.000 1.462 205 I CB -0.797 37.167 38.000 -0.059 0.000 1.102 205 I HN 0.280 nan 8.210 nan 0.000 0.433 206 K N 0.858 121.154 120.400 -0.174 0.000 2.555 206 K HA -0.006 4.315 4.320 0.001 0.000 0.193 206 K C 1.716 178.138 176.600 -0.298 0.000 1.032 206 K CA 0.956 57.028 56.287 -0.358 0.000 1.004 206 K CB -0.062 31.952 32.500 -0.810 0.000 0.804 206 K HN 0.307 nan 8.250 nan 0.000 0.496 207 S N 0.560 116.221 115.700 -0.064 0.000 2.540 207 S HA 0.053 4.523 4.470 0.001 0.000 0.218 207 S C 1.781 176.428 174.600 0.078 0.000 0.977 207 S CA -0.430 57.841 58.200 0.119 0.000 0.918 207 S CB -0.375 62.937 63.200 0.188 0.000 0.806 207 S HN 0.407 nan 8.310 nan 0.000 0.496 208 I N -0.401 120.188 120.570 0.031 0.000 2.852 208 I HA 0.283 4.453 4.170 0.001 0.000 0.264 208 I C -0.590 175.550 176.117 0.039 0.000 1.179 208 I CA 0.173 61.487 61.300 0.023 0.000 1.480 208 I CB -0.090 37.897 38.000 -0.022 0.000 1.111 208 I HN 0.139 nan 8.210 nan 0.000 0.441 209 D N 1.764 122.201 120.400 0.060 0.000 2.378 209 D HA 0.379 5.019 4.640 0.001 0.000 0.265 209 D C -1.353 174.996 176.300 0.081 0.000 1.229 209 D CA -0.172 53.870 54.000 0.070 0.000 0.914 209 D CB 1.469 42.324 40.800 0.093 0.000 1.140 209 D HN 0.225 nan 8.370 nan 0.000 0.516 210 D N 1.775 122.221 120.400 0.077 0.000 2.738 210 D HA 0.116 4.756 4.640 0.001 0.000 0.218 210 D C -1.975 174.360 176.300 0.058 0.000 1.345 210 D CA -1.358 52.699 54.000 0.096 0.000 0.943 210 D CB 2.388 43.294 40.800 0.177 0.000 1.514 210 D HN -0.088 nan 8.370 nan 0.000 0.585 211 P HA -0.142 nan 4.420 nan 0.000 0.231 211 P C 0.883 178.182 177.300 -0.002 0.000 1.158 211 P CA 0.590 63.696 63.100 0.010 0.000 0.763 211 P CB 0.546 32.252 31.700 0.011 0.000 0.805 212 Q N -0.090 119.718 119.800 0.014 0.000 2.212 212 Q HA -0.028 4.312 4.340 0.001 0.000 0.199 212 Q C 2.044 178.034 176.000 -0.016 0.000 0.950 212 Q CA 1.862 57.664 55.803 -0.003 0.000 0.863 212 Q CB -0.648 28.089 28.738 -0.001 0.000 0.944 212 Q HN 0.384 nan 8.270 nan 0.000 0.465 213 T N -1.553 113.001 114.554 -0.000 0.000 3.113 213 T HA 0.059 4.409 4.350 0.001 0.000 0.256 213 T C 1.058 175.688 174.700 -0.117 0.000 1.131 213 T CA -0.287 61.796 62.100 -0.028 0.000 1.074 213 T CB -0.085 68.805 68.868 0.036 0.000 0.944 213 T HN 0.058 nan 8.240 nan 0.000 0.516 214 L N 2.595 123.741 121.223 -0.129 0.000 2.562 214 L HA 0.152 4.493 4.340 0.001 0.000 0.271 214 L C -0.460 176.188 176.870 -0.370 0.000 1.167 214 L CA 0.793 55.503 54.840 -0.218 0.000 0.917 214 L CB -1.045 40.929 42.059 -0.142 0.000 1.187 214 L HN 0.383 nan 8.230 nan 0.000 0.482 215 N N 3.118 121.386 118.700 -0.720 0.000 2.747 215 N HA -0.215 4.525 4.740 0.001 0.000 0.249 215 N C -0.732 174.371 175.510 -0.678 0.000 1.107 215 N CA 1.092 53.337 53.050 -1.341 0.000 0.707 215 N CB -0.749 37.175 38.487 -0.940 0.000 1.054 215 N HN 0.699 nan 8.380 nan 0.000 0.555 216 K N -1.155 119.015 120.400 -0.383 0.000 2.261 216 K HA 0.610 4.930 4.320 0.001 0.000 0.242 216 K C -0.339 176.238 176.600 -0.038 0.000 1.083 216 K CA -0.674 55.549 56.287 -0.107 0.000 0.880 216 K CB 1.159 33.617 32.500 -0.070 0.000 1.353 216 K HN -0.125 nan 8.250 nan 0.000 0.486 217 T N 1.775 116.342 114.554 0.021 0.000 2.772 217 T HA 0.330 4.680 4.350 0.001 0.000 0.288 217 T C -0.613 173.984 174.700 -0.171 0.000 0.994 217 T CA -0.509 61.545 62.100 -0.077 0.000 0.951 217 T CB 0.551 69.313 68.868 -0.178 0.000 0.933 217 T HN 0.424 nan 8.240 nan 0.000 0.447 218 M N 4.612 124.106 119.600 -0.176 0.000 2.209 218 M HA 0.511 4.991 4.480 0.001 0.000 0.355 218 M C -1.625 174.543 176.300 -0.219 0.000 1.171 218 M CA -0.450 54.799 55.300 -0.086 0.000 1.069 218 M CB 0.585 33.191 32.600 0.008 0.000 1.622 218 M HN 0.581 nan 8.290 nan 0.000 0.459 219 Y N 4.397 124.704 120.300 0.011 0.000 2.496 219 Y HA 0.594 5.144 4.550 0.001 0.000 0.331 219 Y C -0.288 175.581 175.900 -0.052 0.000 1.140 219 Y CA -0.732 57.367 58.100 -0.001 0.000 1.166 219 Y CB 1.463 39.931 38.460 0.012 0.000 1.249 219 Y HN 0.511 nan 8.280 nan 0.000 0.479 220 I N 2.712 123.333 120.570 0.085 0.000 2.495 220 I HA 0.415 4.585 4.170 0.001 0.000 0.277 220 I C -0.698 175.377 176.117 -0.071 0.000 1.045 220 I CA -0.538 60.726 61.300 -0.060 0.000 1.135 220 I CB 1.023 39.001 38.000 -0.036 0.000 1.241 220 I HN 0.510 nan 8.210 nan 0.000 0.469 221 R N 6.130 126.558 120.500 -0.119 0.000 3.057 221 R HA 0.278 4.618 4.340 0.001 0.000 0.291 221 R C -2.501 173.662 176.300 -0.228 0.000 1.394 221 R CA -1.566 54.444 56.100 -0.150 0.000 1.630 221 R CB 0.453 30.684 30.300 -0.116 0.000 1.268 221 R HN 0.318 nan 8.270 nan 0.000 0.621 222 P HA 0.021 nan 4.420 nan 0.000 0.263 222 P C -2.321 174.760 177.300 -0.366 0.000 1.195 222 P CA -0.949 61.769 63.100 -0.637 0.000 0.762 222 P CB 1.329 32.395 31.700 -1.057 0.000 0.799 223 P HA -0.098 nan 4.420 nan 0.000 0.214 223 P C 1.645 178.979 177.300 0.056 0.000 1.162 223 P CA 1.389 64.492 63.100 0.005 0.000 0.879 223 P CB -0.192 31.575 31.700 0.112 0.000 0.786 224 M N -1.064 118.671 119.600 0.225 0.000 2.700 224 M HA -0.056 4.425 4.480 0.001 0.000 0.249 224 M C 0.300 176.677 176.300 0.127 0.000 1.082 224 M CA 1.663 57.091 55.300 0.214 0.000 1.077 224 M CB -1.116 31.693 32.600 0.348 0.000 1.477 224 M HN -0.120 nan 8.290 nan 0.000 0.529 225 N N -1.134 117.591 118.700 0.042 0.000 2.200 225 N HA 0.295 5.036 4.740 0.001 0.000 0.224 225 N C -0.790 174.747 175.510 0.045 0.000 1.179 225 N CA -0.183 52.886 53.050 0.032 0.000 0.877 225 N CB 0.614 39.120 38.487 0.032 0.000 1.072 225 N HN 0.249 nan 8.380 nan 0.000 0.519 226 I N 2.033 122.569 120.570 -0.056 0.000 2.308 226 I HA 0.206 4.376 4.170 0.001 0.000 0.293 226 I C -0.799 175.304 176.117 -0.023 0.000 1.078 226 I CA -0.113 61.110 61.300 -0.128 0.000 1.292 226 I CB 0.299 38.050 38.000 -0.415 0.000 1.423 226 I HN -0.085 nan 8.210 nan 0.000 0.493 227 L N 5.271 126.579 121.223 0.140 0.000 2.397 227 L HA 0.537 4.877 4.340 0.001 0.000 0.251 227 L C 0.049 177.130 176.870 0.351 0.000 1.064 227 L CA -0.346 54.570 54.840 0.128 0.000 0.859 227 L CB 2.213 44.207 42.059 -0.108 0.000 1.468 227 L HN 0.602 nan 8.230 nan 0.000 0.411 228 S N -1.145 114.709 115.700 0.257 0.000 2.766 228 S HA 0.438 4.908 4.470 0.001 0.000 0.307 228 S C 0.532 175.361 174.600 0.383 0.000 1.121 228 S CA -0.304 58.110 58.200 0.358 0.000 0.980 228 S CB 1.417 64.740 63.200 0.204 0.000 1.159 228 S HN 0.631 nan 8.310 nan 0.000 0.546 229 Q N 0.640 120.683 119.800 0.405 0.000 2.046 229 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 229 Q C 2.049 178.079 176.000 0.050 0.000 0.975 229 Q CA 1.503 57.454 55.803 0.246 0.000 0.836 229 Q CB -0.266 28.479 28.738 0.011 0.000 0.896 229 Q HN 0.788 nan 8.270 nan 0.000 0.428 230 K N 0.194 120.616 120.400 0.037 0.000 2.103 230 K HA -0.203 4.117 4.320 0.001 0.000 0.207 230 K C 1.758 178.359 176.600 0.001 0.000 1.048 230 K CA 1.715 58.008 56.287 0.010 0.000 0.930 230 K CB 0.056 32.583 32.500 0.046 0.000 0.716 230 K HN 0.297 nan 8.250 nan 0.000 0.444 231 E N -0.078 120.124 120.200 0.004 0.000 2.150 231 E HA -0.145 4.206 4.350 0.001 0.000 0.193 231 E C 1.803 178.335 176.600 -0.112 0.000 0.985 231 E CA 1.314 57.694 56.400 -0.035 0.000 0.814 231 E CB 0.157 29.843 29.700 -0.024 0.000 0.752 231 E HN 0.324 nan 8.360 nan 0.000 0.466 232 V N -1.657 118.128 119.914 -0.216 0.000 3.235 232 V HA -0.004 4.117 4.120 0.001 0.000 0.259 232 V C 1.861 177.878 176.094 -0.129 0.000 1.133 232 V CA 0.682 62.784 62.300 -0.331 0.000 1.128 232 V CB -0.276 31.058 31.823 -0.815 0.000 0.757 232 V HN 0.139 nan 8.190 nan 0.000 0.469 233 I N 0.308 120.844 120.570 -0.057 0.000 2.286 233 I HA -0.174 3.996 4.170 0.001 0.000 0.245 233 I C 2.939 179.091 176.117 0.060 0.000 1.104 233 I CA 1.629 62.956 61.300 0.045 0.000 1.397 233 I CB -0.287 37.718 38.000 0.009 0.000 1.072 233 I HN 0.322 nan 8.210 nan 0.000 0.417 234 Q N 0.689 120.493 119.800 0.007 0.000 2.002 234 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 234 Q C 2.424 178.423 176.000 -0.002 0.000 0.988 234 Q CA 1.782 57.582 55.803 -0.005 0.000 0.843 234 Q CB -0.275 28.456 28.738 -0.012 0.000 0.908 234 Q HN 0.504 nan 8.270 nan 0.000 0.420 235 I N 0.238 120.810 120.570 0.003 0.000 2.181 235 I HA -0.345 3.826 4.170 0.001 0.000 0.247 235 I C 2.206 178.382 176.117 0.099 0.000 1.081 235 I CA 1.589 62.905 61.300 0.026 0.000 1.340 235 I CB -0.363 37.636 38.000 -0.003 0.000 1.036 235 I HN 0.514 nan 8.210 nan 0.000 0.417 236 W N 2.066 123.323 121.300 -0.071 0.000 2.381 236 W HA -0.240 4.421 4.660 0.001 0.000 0.321 236 W C 2.376 178.877 176.519 -0.030 0.000 1.196 236 W CA 1.893 59.206 57.345 -0.052 0.000 1.304 236 W CB -0.017 29.401 29.460 -0.070 0.000 1.166 236 W HN 0.220 nan 8.180 nan 0.000 0.473 237 E N 0.334 120.354 120.200 -0.301 0.000 2.023 237 E HA -0.069 4.282 4.350 0.001 0.000 0.195 237 E C 1.931 178.387 176.600 -0.241 0.000 0.964 237 E CA 0.101 56.256 56.400 -0.408 0.000 0.845 237 E CB -1.208 28.358 29.700 -0.223 0.000 0.813 237 E HN -0.087 nan 8.360 nan 0.000 0.476 238 R N 0.466 120.889 120.500 -0.128 0.000 2.476 238 R HA -0.053 4.288 4.340 0.001 0.000 0.214 238 R C 0.979 177.236 176.300 -0.073 0.000 1.196 238 R CA 0.675 56.724 56.100 -0.085 0.000 1.172 238 R CB -0.382 29.888 30.300 -0.050 0.000 0.796 238 R HN 0.464 nan 8.270 nan 0.000 0.491 239 L N -3.138 118.029 121.223 -0.094 0.000 2.455 239 L HA 0.003 4.343 4.340 0.001 0.000 0.138 239 L C 1.424 178.230 176.870 -0.107 0.000 1.398 239 L CA 0.085 54.884 54.840 -0.069 0.000 0.998 239 L CB -0.081 41.959 42.059 -0.032 0.000 1.985 239 L HN -0.095 nan 8.230 nan 0.000 0.493 240 S N -0.408 115.212 115.700 -0.133 0.000 2.395 240 S HA -0.066 4.404 4.470 0.001 0.000 0.225 240 S C 1.142 175.515 174.600 -0.379 0.000 1.027 240 S CA 1.138 59.233 58.200 -0.176 0.000 0.965 240 S CB 0.243 63.421 63.200 -0.037 0.000 0.812 240 S HN 0.352 nan 8.310 nan 0.000 0.482 241 E N 0.160 119.951 120.200 -0.682 0.000 2.799 241 E HA 0.054 4.405 4.350 0.001 0.000 0.298 241 E C 1.452 177.820 176.600 -0.386 0.000 0.805 241 E CA 0.465 56.450 56.400 -0.692 0.000 1.265 241 E CB 0.163 29.106 29.700 -1.263 0.000 2.052 241 E HN 0.475 nan 8.360 nan 0.000 0.541 242 Q N -1.137 118.446 119.800 -0.362 0.000 1.611 242 Q HA 0.167 4.507 4.340 0.001 0.000 0.145 242 Q C -0.492 175.410 176.000 -0.164 0.000 0.483 242 Q CA -0.392 55.287 55.803 -0.207 0.000 0.801 242 Q CB 0.704 29.354 28.738 -0.148 0.000 0.863 242 Q HN 0.170 nan 8.270 nan 0.000 0.197 243 N N -0.115 118.507 118.700 -0.130 0.000 2.864 243 N HA 0.367 5.107 4.740 0.001 0.000 0.247 243 N C -2.148 173.338 175.510 -0.039 0.000 1.071 243 N CA -0.278 52.726 53.050 -0.077 0.000 1.056 243 N CB 1.723 40.180 38.487 -0.052 0.000 1.661 243 N HN 0.383 nan 8.380 nan 0.000 0.570 244 L N 1.861 123.074 121.223 -0.018 0.000 2.292 244 L HA 0.460 4.801 4.340 0.001 0.000 0.284 244 L C -0.219 176.646 176.870 -0.007 0.000 1.065 244 L CA -0.919 53.926 54.840 0.009 0.000 0.806 244 L CB 0.793 42.876 42.059 0.040 0.000 1.175 244 L HN 0.502 nan 8.230 nan 0.000 0.431 245 D N 3.636 124.032 120.400 -0.007 0.000 2.371 245 D HA 0.187 4.827 4.640 0.001 0.000 0.256 245 D C -0.074 176.207 176.300 -0.032 0.000 1.193 245 D CA 0.176 54.169 54.000 -0.010 0.000 0.881 245 D CB 0.768 41.564 40.800 -0.006 0.000 1.143 245 D HN 0.342 nan 8.370 nan 0.000 0.473 246 K N 1.864 122.244 120.400 -0.034 0.000 2.123 246 K HA 0.734 5.054 4.320 0.001 0.000 0.248 246 K C -0.106 176.423 176.600 -0.119 0.000 0.969 246 K CA -0.820 55.404 56.287 -0.104 0.000 0.882 246 K CB 1.909 34.360 32.500 -0.083 0.000 1.080 246 K HN 0.331 nan 8.250 nan 0.000 0.441 247 I N 1.701 122.099 120.570 -0.287 0.000 2.722 247 I HA 0.230 4.400 4.170 0.001 0.000 0.292 247 I C -1.517 174.317 176.117 -0.473 0.000 1.267 247 I CA -0.943 60.231 61.300 -0.210 0.000 1.036 247 I CB 1.630 39.553 38.000 -0.129 0.000 1.281 247 I HN 0.480 nan 8.210 nan 0.000 0.423 248 Y N 5.621 125.839 120.300 -0.135 0.000 2.341 248 Y HA 0.567 5.117 4.550 0.001 0.000 0.337 248 Y C -0.161 175.626 175.900 -0.189 0.000 1.014 248 Y CA -0.697 57.305 58.100 -0.163 0.000 1.111 248 Y CB 1.744 40.129 38.460 -0.125 0.000 1.194 248 Y HN 0.354 nan 8.280 nan 0.000 0.462 249 I N 1.943 122.448 120.570 -0.109 0.000 2.525 249 I HA 0.463 4.633 4.170 0.001 0.000 0.301 249 I C 0.095 176.166 176.117 -0.078 0.000 0.992 249 I CA -0.081 61.121 61.300 -0.163 0.000 1.162 249 I CB 1.489 39.480 38.000 -0.016 0.000 1.332 249 I HN 0.589 nan 8.210 nan 0.000 0.458 250 S N 3.473 118.857 115.700 -0.527 0.000 2.652 250 S HA 0.246 4.716 4.470 0.001 0.000 0.270 250 S C 1.197 175.797 174.600 -0.000 0.000 1.243 250 S CA 0.196 58.263 58.200 -0.222 0.000 0.999 250 S CB 1.381 64.297 63.200 -0.474 0.000 0.973 250 S HN 0.735 nan 8.310 nan 0.000 0.544 251 S N 1.007 116.687 115.700 -0.032 0.000 2.382 251 S HA -0.089 4.381 4.470 0.001 0.000 0.228 251 S C 1.707 176.295 174.600 -0.020 0.000 1.027 251 S CA 1.307 59.286 58.200 -0.368 0.000 0.991 251 S CB -0.526 62.564 63.200 -0.182 0.000 0.823 251 S HN 0.739 nan 8.310 nan 0.000 0.469 252 Q N 0.473 120.432 119.800 0.265 0.000 1.579 252 Q HA -0.104 4.236 4.340 0.001 0.000 0.490 252 Q C 0.762 176.769 176.000 0.012 0.000 0.970 252 Q CA 1.604 57.541 55.803 0.225 0.000 0.898 252 Q CB -0.500 28.410 28.738 0.286 0.000 0.936 252 Q HN 0.385 nan 8.270 nan 0.000 0.385 253 D N -0.502 119.644 120.400 -0.424 0.000 2.344 253 D HA 0.044 4.684 4.640 0.001 0.000 0.242 253 D C 0.422 176.016 176.300 -1.177 0.000 1.159 253 D CA 0.298 53.799 54.000 -0.833 0.000 0.859 253 D CB 0.001 40.348 40.800 -0.754 0.000 0.925 253 D HN 0.153 nan 8.370 nan 0.000 0.510 254 F N -1.083 118.918 119.950 0.085 0.000 2.619 254 F HA 0.228 4.756 4.527 0.001 0.000 0.281 254 F C 1.896 177.858 175.800 0.269 0.000 1.065 254 F CA -0.232 57.878 58.000 0.184 0.000 1.304 254 F CB -0.215 38.867 39.000 0.137 0.000 1.059 254 F HN -0.099 nan 8.300 nan 0.000 0.648 255 L N 0.378 121.730 121.223 0.216 0.000 2.131 255 L HA -0.162 4.178 4.340 0.001 0.000 0.210 255 L C 2.538 179.417 176.870 0.015 0.000 1.092 255 L CA 1.444 56.363 54.840 0.132 0.000 0.759 255 L CB -0.893 41.191 42.059 0.042 0.000 0.903 255 L HN 0.233 nan 8.230 nan 0.000 0.435 256 A N -0.682 122.087 122.820 -0.086 0.000 2.066 256 A HA -0.185 4.135 4.320 0.001 0.000 0.218 256 A C 1.779 179.312 177.584 -0.084 0.000 1.157 256 A CA 1.388 53.360 52.037 -0.109 0.000 0.670 256 A CB -0.342 18.557 19.000 -0.169 0.000 0.804 256 A HN 0.299 nan 8.150 nan 0.000 0.453 257 D N -0.553 119.812 120.400 -0.060 0.000 2.084 257 D HA -0.193 4.447 4.640 0.001 0.000 0.194 257 D C 1.952 178.255 176.300 0.005 0.000 0.990 257 D CA 1.754 55.765 54.000 0.018 0.000 0.826 257 D CB -0.253 40.647 40.800 0.166 0.000 0.971 257 D HN 0.464 nan 8.370 nan 0.000 0.453 258 M N 0.330 119.924 119.600 -0.011 0.000 2.149 258 M HA -0.236 4.244 4.480 0.001 0.000 0.261 258 M C 1.644 177.898 176.300 -0.077 0.000 1.064 258 M CA 1.544 56.779 55.300 -0.108 0.000 1.102 258 M CB 0.048 32.532 32.600 -0.194 0.000 1.369 258 M HN -0.117 nan 8.290 nan 0.000 0.408 259 K N 0.174 120.539 120.400 -0.057 0.000 2.020 259 K HA -0.234 4.086 4.320 0.001 0.000 0.212 259 K C 1.367 177.937 176.600 -0.050 0.000 1.050 259 K CA 2.268 58.521 56.287 -0.058 0.000 0.929 259 K CB -0.474 31.993 32.500 -0.054 0.000 0.714 259 K HN 0.431 nan 8.250 nan 0.000 0.443 260 D N 0.417 120.794 120.400 -0.038 0.000 2.363 260 D HA -0.015 4.625 4.640 0.001 0.000 0.226 260 D C -0.073 176.217 176.300 -0.017 0.000 1.020 260 D CA 0.492 54.477 54.000 -0.026 0.000 0.892 260 D CB 0.274 41.064 40.800 -0.017 0.000 0.900 260 D HN -0.064 nan 8.370 nan 0.000 0.531 261 K N -0.077 120.309 120.400 -0.023 0.000 2.118 261 K HA 0.260 4.580 4.320 0.001 0.000 0.240 261 K C 0.223 176.822 176.600 -0.002 0.000 1.035 261 K CA -0.382 55.898 56.287 -0.011 0.000 0.899 261 K CB 0.472 32.961 32.500 -0.019 0.000 1.085 261 K HN -0.059 nan 8.250 nan 0.000 0.498 262 S N 0.147 115.860 115.700 0.023 0.000 2.562 262 S HA 0.031 4.501 4.470 0.001 0.000 0.281 262 S C 0.925 175.582 174.600 0.096 0.000 1.333 262 S CA -0.388 57.850 58.200 0.063 0.000 1.052 262 S CB 0.031 63.268 63.200 0.061 0.000 0.884 262 S HN 0.493 nan 8.310 nan 0.000 0.506 263 Y N 2.244 122.540 120.300 -0.007 0.000 2.133 263 Y HA -0.287 4.263 4.550 0.000 0.000 0.279 263 Y C 2.087 177.975 175.900 -0.020 0.000 1.209 263 Y CA 2.560 60.654 58.100 -0.009 0.000 1.152 263 Y CB -0.290 38.169 38.460 -0.001 0.000 0.961 263 Y HN 0.757 nan 8.280 nan 0.000 0.512 264 E N -0.954 119.354 120.200 0.179 0.000 2.435 264 E HA -0.064 4.286 4.350 0.001 0.000 0.195 264 E C 1.808 178.422 176.600 0.023 0.000 1.029 264 E CA 0.764 57.213 56.400 0.082 0.000 0.865 264 E CB -0.039 29.687 29.700 0.044 0.000 0.833 264 E HN 0.560 nan 8.360 nan 0.000 0.510 265 E N 0.833 121.045 120.200 0.019 0.000 2.127 265 E HA -0.014 4.336 4.350 0.001 0.000 0.191 265 E C 1.451 178.020 176.600 -0.051 0.000 0.964 265 E CA 0.329 56.721 56.400 -0.014 0.000 0.832 265 E CB 0.227 29.924 29.700 -0.005 0.000 0.790 265 E HN 0.029 nan 8.360 nan 0.000 0.465 266 K N 0.622 120.988 120.400 -0.057 0.000 2.074 266 K HA -0.197 4.124 4.320 0.001 0.000 0.209 266 K C 2.160 178.720 176.600 -0.066 0.000 1.048 266 K CA 1.429 57.660 56.287 -0.095 0.000 0.926 266 K CB -0.259 32.158 32.500 -0.138 0.000 0.713 266 K HN 0.228 nan 8.250 nan 0.000 0.444 267 I N 0.540 121.089 120.570 -0.036 0.000 2.151 267 I HA -0.297 3.873 4.170 0.001 0.000 0.243 267 I C 2.489 178.560 176.117 -0.077 0.000 1.080 267 I CA 1.178 62.471 61.300 -0.011 0.000 1.339 267 I CB -0.370 37.604 38.000 -0.043 0.000 1.039 267 I HN 0.037 nan 8.210 nan 0.000 0.409 268 V N 0.895 120.727 119.914 -0.136 0.000 2.427 268 V HA -0.241 3.879 4.120 0.001 0.000 0.248 268 V C 2.578 178.678 176.094 0.010 0.000 1.051 268 V CA 1.708 63.941 62.300 -0.112 0.000 1.048 268 V CB -0.428 31.363 31.823 -0.053 0.000 0.666 268 V HN 0.327 nan 8.190 nan 0.000 0.456 269 R N -0.734 119.716 120.500 -0.083 0.000 2.064 269 R HA -0.153 4.187 4.340 0.001 0.000 0.228 269 R C 2.349 178.603 176.300 -0.076 0.000 1.144 269 R CA 1.927 57.863 56.100 -0.273 0.000 0.932 269 R CB -1.047 28.980 30.300 -0.455 0.000 0.833 269 R HN 0.550 nan 8.270 nan 0.000 0.429 270 C N 0.023 119.337 119.300 0.024 0.000 2.398 270 C HA -0.133 4.328 4.460 0.001 0.000 0.282 270 C C 2.331 177.485 174.990 0.272 0.000 1.275 270 C CA 0.852 59.967 59.018 0.161 0.000 1.797 270 C CB -1.265 26.570 27.740 0.158 0.000 1.991 270 C HN 0.469 nan 8.230 nan 0.000 0.505 271 H N -0.528 118.613 119.070 0.117 0.000 2.431 271 H HA 0.134 4.690 4.556 0.001 0.000 0.295 271 H C 2.155 177.544 175.328 0.102 0.000 1.038 271 H CA 0.778 56.903 56.048 0.129 0.000 1.360 271 H CB -0.426 29.409 29.762 0.122 0.000 1.433 271 H HN 0.347 nan 8.280 nan 0.000 0.536 272 L N -0.298 121.116 121.223 0.318 0.000 1.961 272 L HA -0.191 4.149 4.340 0.001 0.000 0.210 272 L C 0.848 177.932 176.870 0.357 0.000 1.072 272 L CA 1.241 56.286 54.840 0.341 0.000 0.749 272 L CB -0.505 41.795 42.059 0.403 0.000 0.889 272 L HN 0.336 nan 8.230 nan 0.000 0.432 273 Y N -0.004 120.411 120.300 0.193 0.000 3.213 273 Y HA -0.106 4.445 4.550 0.001 0.000 0.383 273 Y C 1.255 177.298 175.900 0.238 0.000 1.006 273 Y CA -0.095 58.210 58.100 0.341 0.000 1.932 273 Y CB -0.068 38.489 38.460 0.161 0.000 2.090 273 Y HN 0.370 nan 8.280 nan 0.000 0.427 274 Q N -1.224 118.746 119.800 0.284 0.000 1.321 274 Q HA 0.100 4.440 4.340 0.001 0.000 0.129 274 Q C 0.275 176.247 176.000 -0.047 0.000 0.724 274 Q CA 0.179 56.053 55.803 0.119 0.000 0.623 274 Q CB -0.314 28.472 28.738 0.079 0.000 1.107 274 Q HN 0.549 nan 8.270 nan 0.000 0.324 275 I N -0.707 119.733 120.570 -0.218 0.000 3.565 275 I HA 0.149 4.320 4.170 0.001 0.000 0.287 275 I C 0.688 176.501 176.117 -0.506 0.000 1.193 275 I CA 0.283 61.261 61.300 -0.537 0.000 1.402 275 I CB 0.196 37.530 38.000 -1.109 0.000 1.284 275 I HN 0.041 nan 8.210 nan 0.000 0.454 276 F N 0.038 119.917 119.950 -0.118 0.000 2.473 276 F HA 0.120 4.647 4.527 0.001 0.000 0.294 276 F C 1.729 177.351 175.800 -0.295 0.000 1.103 276 F CA 0.973 58.856 58.000 -0.194 0.000 1.442 276 F CB -0.486 38.356 39.000 -0.263 0.000 1.097 276 F HN -0.091 nan 8.300 nan 0.000 0.547 277 F N -0.550 119.472 119.950 0.120 0.000 2.414 277 F HA 0.207 4.734 4.527 0.001 0.000 0.255 277 F C 2.452 178.270 175.800 0.030 0.000 1.032 277 F CA 0.184 58.225 58.000 0.069 0.000 1.049 277 F CB -0.705 38.319 39.000 0.039 0.000 1.140 277 F HN -0.476 nan 8.300 nan 0.000 0.643 278 R N 0.460 121.089 120.500 0.214 0.000 2.293 278 R HA 0.002 4.343 4.340 0.001 0.000 0.219 278 R C 1.126 177.449 176.300 0.038 0.000 1.091 278 R CA 0.990 57.143 56.100 0.088 0.000 1.004 278 R CB -0.544 29.781 30.300 0.042 0.000 0.865 278 R HN 0.656 nan 8.270 nan 0.000 0.469 279 G N 0.318 109.132 108.800 0.023 0.000 2.179 279 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 279 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 279 G C 0.318 175.225 174.900 0.012 0.000 0.977 279 G CA 0.442 45.545 45.100 0.005 0.000 0.641 279 G HN 0.426 nan 8.290 nan 0.000 0.533 280 D N 0.160 120.560 120.400 0.001 0.000 2.362 280 D HA -0.105 4.536 4.640 0.001 0.000 0.215 280 D C 2.489 178.866 176.300 0.129 0.000 0.978 280 D CA 1.030 55.056 54.000 0.042 0.000 0.921 280 D CB -0.051 40.727 40.800 -0.037 0.000 0.895 280 D HN 0.578 nan 8.370 nan 0.000 0.494 281 L N -1.399 119.851 121.223 0.044 0.000 2.179 281 L HA -0.102 4.238 4.340 0.001 0.000 0.208 281 L C 1.525 178.513 176.870 0.197 0.000 1.096 281 L CA 0.746 55.642 54.840 0.094 0.000 0.779 281 L CB -0.018 41.955 42.059 -0.143 0.000 0.922 281 L HN 0.027 nan 8.230 nan 0.000 0.443 282 Y N 0.449 120.708 120.300 -0.067 0.000 2.675 282 Y HA 0.150 4.700 4.550 0.001 0.000 0.248 282 Y C 1.291 177.095 175.900 -0.160 0.000 1.161 282 Y CA -1.076 56.900 58.100 -0.206 0.000 1.203 282 Y CB -0.081 38.287 38.460 -0.153 0.000 1.262 282 Y HN 0.241 nan 8.280 nan 0.000 0.544 283 N N 0.331 119.034 118.700 0.004 0.000 2.346 283 N HA 0.127 4.867 4.740 0.001 0.000 0.225 283 N C -0.572 174.955 175.510 0.028 0.000 1.144 283 N CA 0.012 53.037 53.050 -0.041 0.000 0.837 283 N CB -0.128 38.371 38.487 0.020 0.000 1.069 283 N HN 0.156 nan 8.380 nan 0.000 0.487 284 F N -1.121 118.695 119.950 -0.222 0.000 2.654 284 F HA 0.354 4.881 4.527 0.001 0.000 0.308 284 F C -0.991 174.669 175.800 -0.234 0.000 1.108 284 F CA -1.511 56.371 58.000 -0.197 0.000 0.957 284 F CB 0.811 39.727 39.000 -0.140 0.000 1.309 284 F HN -0.161 nan 8.300 nan 0.000 0.446 285 E N 4.549 124.695 120.200 -0.091 0.000 2.161 285 E HA 0.105 4.455 4.350 0.001 0.000 0.263 285 E C -0.298 176.289 176.600 -0.021 0.000 1.185 285 E CA 0.002 56.347 56.400 -0.092 0.000 0.938 285 E CB 0.805 30.496 29.700 -0.015 0.000 1.023 285 E HN 0.777 nan 8.360 nan 0.000 0.433 286 I N 1.988 122.419 120.570 -0.231 0.000 2.440 286 I HA 0.516 4.686 4.170 0.001 0.000 0.294 286 I C 0.459 176.509 176.117 -0.111 0.000 0.995 286 I CA 0.991 62.130 61.300 -0.268 0.000 1.306 286 I CB 0.602 38.261 38.000 -0.568 0.000 1.407 286 I HN 0.753 nan 8.210 nan 0.000 0.501 287 G N 8.103 116.900 108.800 -0.005 0.000 2.265 287 G HA2 -0.065 3.895 3.960 0.001 0.000 0.246 287 G HA3 -0.065 3.895 3.960 0.001 0.000 0.246 287 G C -2.503 172.427 174.900 0.050 0.000 1.299 287 G CA -0.005 45.110 45.100 0.025 0.000 1.117 287 G HN 0.479 nan 8.290 nan 0.000 0.485 288 P HA 0.156 nan 4.420 nan 0.000 0.249 288 P C 0.711 178.023 177.300 0.020 0.000 1.229 288 P CA 0.715 63.823 63.100 0.015 0.000 0.788 288 P CB 0.010 31.712 31.700 0.004 0.000 1.072 289 N N 0.197 118.917 118.700 0.035 0.000 2.439 289 N HA 0.129 4.869 4.740 0.001 0.000 0.176 289 N C 0.947 176.483 175.510 0.044 0.000 1.029 289 N CA 0.119 53.186 53.050 0.029 0.000 0.886 289 N CB -0.297 38.207 38.487 0.028 0.000 1.057 289 N HN 0.067 nan 8.380 nan 0.000 0.437 290 A N 1.027 123.899 122.820 0.087 0.000 2.475 290 A HA 0.395 4.715 4.320 0.001 0.000 0.239 290 A C 0.142 177.804 177.584 0.131 0.000 1.087 290 A CA 0.223 52.347 52.037 0.145 0.000 0.779 290 A CB -0.087 19.090 19.000 0.296 0.000 1.036 290 A HN 0.256 nan 8.150 nan 0.000 0.506 291 I N -1.932 118.736 120.570 0.163 0.000 3.264 291 I HA 0.734 4.904 4.170 0.001 0.000 0.315 291 I C -0.644 175.561 176.117 0.147 0.000 1.154 291 I CA -0.997 60.363 61.300 0.101 0.000 0.962 291 I CB 2.129 40.141 38.000 0.020 0.000 1.265 291 I HN 0.658 nan 8.210 nan 0.000 0.463 292 E N 1.067 121.287 120.200 0.034 0.000 2.246 292 E HA 0.661 5.012 4.350 0.001 0.000 0.266 292 E C -0.154 176.385 176.600 -0.102 0.000 0.880 292 E CA -0.450 55.953 56.400 0.004 0.000 0.762 292 E CB 2.017 31.705 29.700 -0.019 0.000 1.180 292 E HN 0.704 nan 8.360 nan 0.000 0.416 293 A N 3.337 126.084 122.820 -0.121 0.000 1.859 293 A HA -0.187 4.133 4.320 0.001 0.000 0.217 293 A C 1.908 179.326 177.584 -0.277 0.000 1.198 293 A CA 2.440 54.364 52.037 -0.187 0.000 0.629 293 A CB -1.268 17.506 19.000 -0.377 0.000 0.830 293 A HN 0.735 nan 8.150 nan 0.000 0.446 294 T N -0.368 113.964 114.554 -0.370 0.000 2.720 294 T HA -0.171 4.179 4.350 0.001 0.000 0.268 294 T C 1.997 176.732 174.700 0.058 0.000 1.037 294 T CA 1.702 63.742 62.100 -0.100 0.000 1.144 294 T CB -0.208 68.609 68.868 -0.085 0.000 0.864 294 T HN 0.581 nan 8.240 nan 0.000 0.444 295 K N 0.441 120.822 120.400 -0.032 0.000 2.002 295 K HA -0.068 4.252 4.320 0.001 0.000 0.209 295 K C 2.303 178.856 176.600 -0.077 0.000 1.048 295 K CA 1.142 57.412 56.287 -0.028 0.000 0.930 295 K CB -0.377 32.093 32.500 -0.050 0.000 0.714 295 K HN 0.152 nan 8.250 nan 0.000 0.438 296 L N 0.668 121.756 121.223 -0.224 0.000 2.083 296 L HA -0.138 4.202 4.340 0.001 0.000 0.209 296 L C 0.453 176.995 176.870 -0.546 0.000 1.083 296 L CA 1.589 56.144 54.840 -0.476 0.000 0.752 296 L CB -0.276 41.310 42.059 -0.787 0.000 0.899 296 L HN 0.192 nan 8.230 nan 0.000 0.433 297 Y N 0.104 120.518 120.300 0.190 0.000 2.902 297 Y HA 0.317 4.867 4.550 0.001 0.000 0.353 297 Y C -1.394 174.656 175.900 0.249 0.000 1.116 297 Y CA -3.424 54.825 58.100 0.249 0.000 1.222 297 Y CB -0.531 38.170 38.460 0.402 0.000 1.302 297 Y HN 0.129 nan 8.280 nan 0.000 0.590 298 P HA -0.269 nan 4.420 nan 0.000 0.215 298 P C 1.118 178.526 177.300 0.179 0.000 1.157 298 P CA 1.977 65.192 63.100 0.191 0.000 0.874 298 P CB 0.387 32.161 31.700 0.123 0.000 0.790 299 E N 0.198 120.498 120.200 0.166 0.000 2.147 299 E HA -0.121 4.229 4.350 0.001 0.000 0.199 299 E C 0.481 177.132 176.600 0.085 0.000 1.005 299 E CA 0.901 57.367 56.400 0.110 0.000 0.810 299 E CB -1.092 28.671 29.700 0.105 0.000 0.736 299 E HN 0.101 nan 8.360 nan 0.000 0.460 300 V N 2.533 122.514 119.914 0.111 0.000 2.432 300 V HA 0.074 4.195 4.120 0.001 0.000 0.271 300 V C 0.363 176.512 176.094 0.092 0.000 1.046 300 V CA -0.279 62.041 62.300 0.032 0.000 0.945 300 V CB 1.038 32.756 31.823 -0.175 0.000 0.992 300 V HN 0.104 nan 8.190 nan 0.000 0.471 301 K N 6.109 126.519 120.400 0.016 0.000 2.111 301 K HA 0.239 4.560 4.320 0.001 0.000 0.249 301 K C -0.103 176.481 176.600 -0.026 0.000 1.157 301 K CA -0.207 56.049 56.287 -0.051 0.000 1.048 301 K CB -0.187 32.287 32.500 -0.043 0.000 1.498 301 K HN 0.747 nan 8.250 nan 0.000 0.344 302 Y N -1.108 119.290 120.300 0.163 0.000 2.459 302 Y HA 0.151 4.702 4.550 0.001 0.000 0.349 302 Y C 0.314 176.315 175.900 0.167 0.000 1.266 302 Y CA -1.199 57.020 58.100 0.200 0.000 1.483 302 Y CB 0.183 38.836 38.460 0.322 0.000 1.362 302 Y HN -0.048 nan 8.280 nan 0.000 0.628 303 V N 2.260 122.433 119.914 0.432 0.000 2.394 303 V HA 0.266 4.386 4.120 0.001 0.000 0.282 303 V C 0.383 176.727 176.094 0.417 0.000 1.031 303 V CA -0.579 61.923 62.300 0.337 0.000 0.881 303 V CB 1.028 33.042 31.823 0.319 0.000 0.982 303 V HN 1.051 nan 8.190 nan 0.000 0.451 304 T N 2.600 117.346 114.554 0.320 0.000 2.828 304 T HA 0.236 4.587 4.350 0.001 0.000 0.290 304 T C 0.787 175.621 174.700 0.224 0.000 1.019 304 T CA -0.612 61.650 62.100 0.271 0.000 1.031 304 T CB 0.637 69.614 68.868 0.182 0.000 1.001 304 T HN 0.343 nan 8.240 nan 0.000 0.531 305 M N 1.027 120.703 119.600 0.128 0.000 2.633 305 M HA 0.126 4.606 4.480 0.001 0.000 0.226 305 M C 0.967 177.317 176.300 0.083 0.000 1.137 305 M CA 0.126 55.465 55.300 0.065 0.000 1.020 305 M CB -1.208 31.308 32.600 -0.140 0.000 1.675 305 M HN 0.717 nan 8.290 nan 0.000 0.500 306 D N -0.843 119.624 120.400 0.111 0.000 2.369 306 D HA 0.051 4.691 4.640 0.001 0.000 0.231 306 D C 1.613 177.996 176.300 0.139 0.000 0.967 306 D CA 0.806 54.867 54.000 0.103 0.000 0.905 306 D CB 0.538 41.384 40.800 0.076 0.000 1.044 306 D HN 0.204 nan 8.370 nan 0.000 0.487 307 S N 0.273 116.064 115.700 0.152 0.000 2.368 307 S HA -0.148 4.322 4.470 0.001 0.000 0.224 307 S C 1.843 176.558 174.600 0.190 0.000 1.029 307 S CA 0.682 58.970 58.200 0.148 0.000 0.988 307 S CB -0.330 62.954 63.200 0.139 0.000 0.838 307 S HN 0.322 nan 8.310 nan 0.000 0.462 308 Y N 1.698 122.083 120.300 0.141 0.000 2.163 308 Y HA 0.045 4.596 4.550 0.001 0.000 0.288 308 Y C 1.858 177.895 175.900 0.228 0.000 1.136 308 Y CA 1.245 59.454 58.100 0.182 0.000 1.147 308 Y CB -0.134 38.433 38.460 0.179 0.000 0.987 308 Y HN 0.105 nan 8.280 nan 0.000 0.509 309 L N 0.750 122.209 121.223 0.394 0.000 2.551 309 L HA -0.114 4.226 4.340 0.001 0.000 0.228 309 L C 1.978 179.073 176.870 0.376 0.000 1.153 309 L CA 1.104 56.148 54.840 0.339 0.000 0.851 309 L CB -0.413 41.767 42.059 0.203 0.000 0.959 309 L HN 0.423 nan 8.230 nan 0.000 0.451 310 E N -0.195 120.164 120.200 0.265 0.000 2.511 310 E HA -0.153 4.198 4.350 0.001 0.000 0.196 310 E C 1.821 178.521 176.600 0.167 0.000 1.066 310 E CA 0.209 56.733 56.400 0.207 0.000 0.871 310 E CB 0.106 29.883 29.700 0.129 0.000 0.863 310 E HN 0.378 nan 8.360 nan 0.000 0.520 311 R N -0.761 119.843 120.500 0.174 0.000 2.276 311 R HA 0.091 4.432 4.340 0.001 0.000 0.196 311 R C 0.599 176.897 176.300 -0.002 0.000 0.961 311 R CA 0.566 56.689 56.100 0.038 0.000 1.024 311 R CB 0.134 30.382 30.300 -0.087 0.000 0.940 311 R HN 0.231 nan 8.270 nan 0.000 0.480 312 Y N -0.584 119.759 120.300 0.071 0.000 2.462 312 Y HA 0.136 4.687 4.550 0.001 0.000 0.261 312 Y C 0.925 176.946 175.900 0.202 0.000 1.146 312 Y CA -0.413 57.723 58.100 0.061 0.000 1.283 312 Y CB 0.404 38.818 38.460 -0.077 0.000 1.090 312 Y HN -0.242 nan 8.280 nan 0.000 0.526 313 V N 0.000 120.151 119.914 0.394 0.000 2.409 313 V HA 0.000 4.120 4.120 0.001 0.000 0.244 313 V CA 0.000 62.509 62.300 0.349 0.000 1.235 313 V CB 0.000 31.947 31.823 0.206 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556