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 2uxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIQMKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKRLQQL DATA SEQUENCE N 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 0.941 121.311 120.400 -0.049 0.000 2.138 2 K HA 0.593 4.909 4.320 -0.007 0.000 0.251 2 K C -0.597 175.968 176.600 -0.059 0.000 1.015 2 K CA -0.525 55.724 56.287 -0.064 0.000 0.917 2 K CB 0.783 33.223 32.500 -0.101 0.000 1.021 2 K HN 0.515 nan 8.250 nan 0.000 0.485 3 I N 2.966 123.489 120.570 -0.078 0.000 2.683 3 I HA -0.123 4.043 4.170 -0.007 0.000 0.286 3 I C 0.637 176.713 176.117 -0.069 0.000 1.175 3 I CA 0.286 61.542 61.300 -0.073 0.000 1.429 3 I CB 0.191 38.123 38.000 -0.113 0.000 1.371 3 I HN 0.263 nan 8.210 nan 0.000 0.569 4 Q N 7.085 126.860 119.800 -0.042 0.000 2.235 4 Q HA 0.549 4.885 4.340 -0.007 0.000 0.250 4 Q C -0.608 175.380 176.000 -0.020 0.000 0.909 4 Q CA -0.306 55.478 55.803 -0.030 0.000 0.910 4 Q CB 2.090 30.817 28.738 -0.018 0.000 1.223 4 Q HN 0.572 nan 8.270 nan 0.000 0.432 5 M N 1.363 120.955 119.600 -0.012 0.000 2.436 5 M HA 0.309 4.785 4.480 -0.007 0.000 0.331 5 M C 1.071 177.383 176.300 0.019 0.000 1.135 5 M CA -0.414 54.889 55.300 0.004 0.000 0.987 5 M CB 2.135 34.741 32.600 0.009 0.000 1.687 5 M HN 0.518 nan 8.290 nan 0.000 0.445 6 K N 0.940 121.358 120.400 0.030 0.000 2.166 6 K HA 0.118 4.434 4.320 -0.007 0.000 0.201 6 K C -0.309 176.331 176.600 0.066 0.000 1.052 6 K CA 0.958 57.270 56.287 0.041 0.000 0.969 6 K CB 0.582 33.105 32.500 0.039 0.000 0.761 6 K HN 0.719 nan 8.250 nan 0.000 0.459 7 T N 3.102 117.704 114.554 0.080 0.000 2.893 7 T HA 0.355 4.701 4.350 -0.007 0.000 0.293 7 T C -2.863 171.896 174.700 0.098 0.000 1.027 7 T CA -1.527 60.650 62.100 0.129 0.000 0.988 7 T CB 2.125 71.093 68.868 0.166 0.000 1.043 7 T HN 0.074 nan 8.240 nan 0.000 0.461 8 P HA 0.313 nan 4.420 nan 0.000 0.274 8 P C -0.676 176.604 177.300 -0.033 0.000 1.231 8 P CA -0.682 62.405 63.100 -0.022 0.000 0.790 8 P CB 0.769 32.380 31.700 -0.149 0.000 0.951 9 L N 2.550 123.775 121.223 0.004 0.000 2.417 9 L HA 0.141 4.476 4.340 -0.007 0.000 0.268 9 L C -0.033 176.821 176.870 -0.028 0.000 1.158 9 L CA -0.278 54.572 54.840 0.016 0.000 0.819 9 L CB 0.775 42.862 42.059 0.046 0.000 1.112 9 L HN 0.117 nan 8.230 nan 0.000 0.458 10 V N 3.690 123.601 119.914 -0.005 0.000 2.432 10 V HA 0.310 4.426 4.120 -0.007 0.000 0.275 10 V C 0.087 176.213 176.094 0.053 0.000 1.043 10 V CA -0.645 61.672 62.300 0.028 0.000 0.925 10 V CB 1.124 32.964 31.823 0.029 0.000 0.985 10 V HN 0.759 nan 8.190 nan 0.000 0.466 11 E N 4.597 124.878 120.200 0.134 0.000 2.155 11 E HA 0.496 4.842 4.350 -0.007 0.000 0.264 11 E C -1.797 174.862 176.600 0.098 0.000 0.886 11 E CA -0.818 55.679 56.400 0.162 0.000 0.752 11 E CB 1.450 31.375 29.700 0.375 0.000 1.133 11 E HN 0.484 nan 8.360 nan 0.000 0.414 12 L N 4.739 125.972 121.223 0.018 0.000 2.295 12 L HA 0.309 4.645 4.340 -0.007 0.000 0.281 12 L C 0.068 176.765 176.870 -0.288 0.000 1.018 12 L CA -0.453 54.306 54.840 -0.135 0.000 0.841 12 L CB 1.128 43.100 42.059 -0.146 0.000 1.218 12 L HN 0.554 nan 8.230 nan 0.000 0.424 13 D N 1.149 121.330 120.400 -0.364 0.000 2.377 13 D HA 0.626 5.262 4.640 -0.007 0.000 0.245 13 D C 0.258 176.303 176.300 -0.425 0.000 1.196 13 D CA 0.224 53.939 54.000 -0.474 0.000 0.962 13 D CB 1.877 42.583 40.800 -0.157 0.000 1.127 13 D HN 0.571 nan 8.370 nan 0.000 0.471 14 G N 0.172 108.706 108.800 -0.443 0.000 3.195 14 G HA2 0.359 4.315 3.960 -0.007 0.000 0.217 14 G HA3 0.359 4.315 3.960 -0.007 0.000 0.217 14 G C -1.089 173.667 174.900 -0.240 0.000 1.166 14 G CA -0.365 44.534 45.100 -0.335 0.000 0.812 14 G HN 0.453 nan 8.290 nan 0.000 0.617 15 D N -0.173 120.094 120.400 -0.221 0.000 2.419 15 D HA 0.435 5.071 4.640 -0.007 0.000 0.234 15 D C 0.172 176.311 176.300 -0.268 0.000 1.014 15 D CA -0.181 53.688 54.000 -0.219 0.000 0.919 15 D CB 2.443 43.123 40.800 -0.201 0.000 1.366 15 D HN 0.595 nan 8.370 nan 0.000 0.490 16 E N -0.466 119.429 120.200 -0.508 0.000 3.304 16 E HA -0.351 3.995 4.350 -0.007 0.000 0.365 16 E C 0.991 177.287 176.600 -0.506 0.000 1.512 16 E CA 1.124 56.904 56.400 -1.034 0.000 1.642 16 E CB -0.739 28.679 29.700 -0.470 0.000 1.738 16 E HN 0.370 nan 8.360 nan 0.000 0.483 17 M N 1.117 120.666 119.600 -0.085 0.000 2.229 17 M HA -0.094 4.382 4.480 -0.007 0.000 0.264 17 M C 2.353 178.715 176.300 0.102 0.000 1.063 17 M CA 2.751 58.135 55.300 0.140 0.000 1.114 17 M CB -0.338 32.404 32.600 0.237 0.000 1.387 17 M HN 0.585 nan 8.290 nan 0.000 0.420 18 T N -2.115 112.486 114.554 0.078 0.000 2.821 18 T HA -0.163 4.183 4.350 -0.007 0.000 0.267 18 T C 2.049 176.818 174.700 0.115 0.000 1.046 18 T CA 1.411 63.592 62.100 0.134 0.000 1.139 18 T CB -0.608 68.324 68.868 0.107 0.000 0.871 18 T HN 0.468 nan 8.240 nan 0.000 0.454 19 R N 0.692 121.187 120.500 -0.008 0.000 2.091 19 R HA -0.076 4.260 4.340 -0.007 0.000 0.238 19 R C 2.365 178.750 176.300 0.141 0.000 1.136 19 R CA 1.498 57.605 56.100 0.012 0.000 0.959 19 R CB -0.681 29.580 30.300 -0.066 0.000 0.856 19 R HN 0.365 nan 8.270 nan 0.000 0.437 20 V N 1.234 121.214 119.914 0.110 0.000 2.343 20 V HA -0.249 3.867 4.120 -0.007 0.000 0.247 20 V C 2.268 178.435 176.094 0.121 0.000 1.051 20 V CA 1.670 64.025 62.300 0.091 0.000 1.036 20 V CB -0.316 31.449 31.823 -0.097 0.000 0.654 20 V HN 0.356 nan 8.190 nan 0.000 0.451 21 L N -1.583 119.743 121.223 0.171 0.000 2.240 21 L HA -0.109 4.227 4.340 -0.007 0.000 0.211 21 L C 2.328 179.373 176.870 0.292 0.000 1.106 21 L CA 1.093 56.058 54.840 0.209 0.000 0.793 21 L CB -0.459 41.737 42.059 0.229 0.000 0.927 21 L HN 0.517 nan 8.230 nan 0.000 0.446 22 W N 3.204 124.586 121.300 0.138 0.000 2.317 22 W HA -0.168 4.488 4.660 -0.007 0.000 0.318 22 W C -0.585 175.995 176.519 0.102 0.000 1.227 22 W CA 1.793 59.253 57.345 0.191 0.000 1.269 22 W CB -1.071 28.536 29.460 0.246 0.000 1.155 22 W HN 0.100 nan 8.180 nan 0.000 0.484 23 P HA -0.155 nan 4.420 nan 0.000 0.221 23 P C 1.808 179.105 177.300 -0.005 0.000 1.150 23 P CA 1.466 64.615 63.100 0.082 0.000 0.800 23 P CB -0.350 31.425 31.700 0.124 0.000 0.787 24 L N -0.906 120.343 121.223 0.042 0.000 2.056 24 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 24 L C 2.797 179.642 176.870 -0.042 0.000 1.078 24 L CA 1.204 56.055 54.840 0.018 0.000 0.749 24 L CB -1.014 41.086 42.059 0.068 0.000 0.901 24 L HN -0.143 nan 8.230 nan 0.000 0.433 25 I N 0.198 120.723 120.570 -0.074 0.000 2.118 25 I HA -0.335 3.831 4.170 -0.007 0.000 0.241 25 I C 2.674 178.590 176.117 -0.335 0.000 1.070 25 I CA 1.609 62.796 61.300 -0.188 0.000 1.327 25 I CB -0.328 37.528 38.000 -0.240 0.000 1.034 25 I HN 0.201 nan 8.210 nan 0.000 0.405 26 K N 0.439 120.557 120.400 -0.470 0.000 2.009 26 K HA -0.212 4.104 4.320 -0.007 0.000 0.210 26 K C 1.841 178.276 176.600 -0.275 0.000 1.049 26 K CA 1.907 57.891 56.287 -0.506 0.000 0.929 26 K CB -0.308 31.888 32.500 -0.506 0.000 0.714 26 K HN 0.268 nan 8.250 nan 0.000 0.440 27 D N 0.543 120.836 120.400 -0.179 0.000 2.104 27 D HA -0.135 4.501 4.640 -0.007 0.000 0.194 27 D C 1.823 178.061 176.300 -0.103 0.000 0.994 27 D CA 1.278 55.204 54.000 -0.123 0.000 0.830 27 D CB 0.075 40.831 40.800 -0.073 0.000 0.959 27 D HN 0.076 nan 8.370 nan 0.000 0.452 28 K N -0.233 120.129 120.400 -0.064 0.000 2.242 28 K HA 0.179 4.495 4.320 -0.007 0.000 0.200 28 K C 2.119 178.777 176.600 0.096 0.000 1.050 28 K CA 0.240 56.524 56.287 -0.004 0.000 0.981 28 K CB 0.370 32.874 32.500 0.006 0.000 0.795 28 K HN 0.235 nan 8.250 nan 0.000 0.477 29 L N -0.229 121.036 121.223 0.069 0.000 2.575 29 L HA 0.199 4.535 4.340 -0.007 0.000 0.228 29 L C 1.856 178.920 176.870 0.325 0.000 1.075 29 L CA 0.213 55.167 54.840 0.190 0.000 0.867 29 L CB 0.045 42.125 42.059 0.035 0.000 1.097 29 L HN -0.047 nan 8.230 nan 0.000 0.485 30 L N -1.293 119.971 121.223 0.069 0.000 2.675 30 L HA 0.120 4.456 4.340 -0.007 0.000 0.178 30 L C 2.126 178.914 176.870 -0.137 0.000 1.135 30 L CA 0.107 54.920 54.840 -0.044 0.000 0.855 30 L CB -0.303 41.578 42.059 -0.295 0.000 1.235 30 L HN 0.021 nan 8.230 nan 0.000 0.499 31 L N 0.966 122.064 121.223 -0.209 0.000 2.129 31 L HA -0.161 4.175 4.340 -0.007 0.000 0.212 31 L C -0.540 176.137 176.870 -0.322 0.000 1.087 31 L CA 1.497 56.196 54.840 -0.234 0.000 0.757 31 L CB -1.397 40.538 42.059 -0.206 0.000 0.896 31 L HN 0.250 nan 8.230 nan 0.000 0.434 32 P HA -0.096 nan 4.420 nan 0.000 0.229 32 P C 0.871 177.586 177.300 -0.975 0.000 1.160 32 P CA 1.336 63.951 63.100 -0.808 0.000 0.777 32 P CB 0.077 31.089 31.700 -1.147 0.000 0.814 33 F N -1.969 117.858 119.950 -0.204 0.000 2.752 33 F HA 0.333 4.856 4.527 -0.007 0.000 0.310 33 F C 0.992 176.559 175.800 -0.389 0.000 1.097 33 F CA -0.139 57.685 58.000 -0.295 0.000 1.238 33 F CB 0.431 39.181 39.000 -0.416 0.000 1.061 33 F HN -0.311 nan 8.300 nan 0.000 0.591 34 I N 0.185 120.608 120.570 -0.245 0.000 2.569 34 I HA 0.219 4.385 4.170 -0.007 0.000 0.290 34 I C -1.055 174.961 176.117 -0.168 0.000 1.088 34 I CA -0.869 60.291 61.300 -0.233 0.000 1.047 34 I CB 1.932 39.757 38.000 -0.292 0.000 1.237 34 I HN -0.220 nan 8.210 nan 0.000 0.421 35 D N 5.996 126.323 120.400 -0.122 0.000 2.545 35 D HA 0.153 4.789 4.640 -0.007 0.000 0.227 35 D C -0.214 176.044 176.300 -0.071 0.000 1.150 35 D CA -0.165 53.780 54.000 -0.091 0.000 1.046 35 D CB 0.548 41.308 40.800 -0.067 0.000 1.098 35 D HN 0.175 nan 8.370 nan 0.000 0.502 36 L N 2.335 123.510 121.223 -0.081 0.000 2.477 36 L HA 0.013 4.349 4.340 -0.007 0.000 0.272 36 L C 0.096 176.960 176.870 -0.009 0.000 1.157 36 L CA 0.470 55.282 54.840 -0.046 0.000 0.889 36 L CB 0.305 42.315 42.059 -0.081 0.000 1.158 36 L HN 0.148 nan 8.230 nan 0.000 0.473 37 Q N 4.073 123.884 119.800 0.018 0.000 2.333 37 Q HA 0.556 4.892 4.340 -0.007 0.000 0.265 37 Q C -0.495 175.535 176.000 0.050 0.000 0.989 37 Q CA -0.547 55.270 55.803 0.023 0.000 0.842 37 Q CB 1.703 30.450 28.738 0.015 0.000 1.262 37 Q HN 0.751 nan 8.270 nan 0.000 0.451 38 T N -1.081 113.509 114.554 0.060 0.000 2.903 38 T HA 0.379 4.725 4.350 -0.007 0.000 0.299 38 T C -0.574 174.144 174.700 0.031 0.000 1.093 38 T CA -1.052 61.093 62.100 0.074 0.000 1.002 38 T CB 1.844 70.841 68.868 0.214 0.000 1.127 38 T HN 0.276 nan 8.240 nan 0.000 0.488 39 E N 2.102 122.288 120.200 -0.024 0.000 2.046 39 E HA 0.190 4.536 4.350 -0.007 0.000 0.279 39 E C -1.362 175.287 176.600 0.082 0.000 0.989 39 E CA -0.326 56.062 56.400 -0.020 0.000 0.798 39 E CB 0.994 30.637 29.700 -0.096 0.000 1.086 39 E HN 0.705 nan 8.360 nan 0.000 0.399 40 Y N 3.503 123.723 120.300 -0.133 0.000 2.313 40 Y HA 0.230 4.776 4.550 -0.007 0.000 0.332 40 Y C -1.295 174.399 175.900 -0.344 0.000 1.071 40 Y CA -0.549 57.509 58.100 -0.070 0.000 1.169 40 Y CB 0.557 39.008 38.460 -0.016 0.000 1.192 40 Y HN 0.317 nan 8.280 nan 0.000 0.487 41 Y N 4.514 124.446 120.300 -0.613 0.000 2.329 41 Y HA 0.206 4.752 4.550 -0.007 0.000 0.328 41 Y C -0.628 174.836 175.900 -0.728 0.000 0.992 41 Y CA -1.385 56.420 58.100 -0.492 0.000 1.151 41 Y CB 1.198 39.502 38.460 -0.260 0.000 1.150 41 Y HN 0.559 nan 8.280 nan 0.000 0.450 42 D N 3.718 123.830 120.400 -0.480 0.000 2.374 42 D HA 0.155 4.791 4.640 -0.007 0.000 0.240 42 D C -0.218 175.969 176.300 -0.189 0.000 1.229 42 D CA 0.069 53.877 54.000 -0.320 0.000 0.895 42 D CB 0.898 41.668 40.800 -0.049 0.000 1.046 42 D HN 0.456 nan 8.370 nan 0.000 0.498 43 L N 3.406 124.500 121.223 -0.214 0.000 2.728 43 L HA 0.328 4.664 4.340 -0.007 0.000 0.235 43 L C 1.488 178.243 176.870 -0.191 0.000 1.197 43 L CA -0.187 54.538 54.840 -0.192 0.000 0.992 43 L CB 0.024 41.966 42.059 -0.195 0.000 1.263 43 L HN 0.400 nan 8.230 nan 0.000 0.484 44 G N -0.686 108.014 108.800 -0.168 0.000 2.562 44 G HA2 0.036 3.992 3.960 -0.007 0.000 0.233 44 G HA3 0.036 3.992 3.960 -0.007 0.000 0.233 44 G C 1.212 176.005 174.900 -0.179 0.000 1.266 44 G CA -0.261 44.743 45.100 -0.159 0.000 0.852 44 G HN 0.192 nan 8.290 nan 0.000 0.581 45 I N 0.362 120.793 120.570 -0.231 0.000 2.248 45 I HA -0.172 3.994 4.170 -0.007 0.000 0.248 45 I C 2.494 178.497 176.117 -0.190 0.000 1.107 45 I CA 1.760 62.904 61.300 -0.261 0.000 1.373 45 I CB -0.140 37.596 38.000 -0.441 0.000 1.055 45 I HN 0.753 nan 8.210 nan 0.000 0.418 46 E N -0.489 119.630 120.200 -0.135 0.000 2.150 46 E HA -0.252 4.094 4.350 -0.007 0.000 0.193 46 E C 1.957 178.530 176.600 -0.046 0.000 0.985 46 E CA 1.132 57.520 56.400 -0.019 0.000 0.814 46 E CB -0.063 29.681 29.700 0.073 0.000 0.752 46 E HN 0.454 nan 8.360 nan 0.000 0.466 47 E N 1.157 121.309 120.200 -0.080 0.000 2.158 47 E HA -0.069 4.277 4.350 -0.007 0.000 0.191 47 E C 1.860 178.352 176.600 -0.180 0.000 0.982 47 E CA 0.829 57.173 56.400 -0.094 0.000 0.823 47 E CB 0.119 29.776 29.700 -0.071 0.000 0.766 47 E HN 0.062 nan 8.360 nan 0.000 0.468 48 R N 0.089 120.435 120.500 -0.258 0.000 2.092 48 R HA -0.109 4.227 4.340 -0.007 0.000 0.231 48 R C 1.892 177.790 176.300 -0.669 0.000 1.119 48 R CA 1.535 57.367 56.100 -0.447 0.000 0.970 48 R CB -0.296 29.730 30.300 -0.455 0.000 0.864 48 R HN 0.224 nan 8.270 nan 0.000 0.440 49 D N 0.308 120.457 120.400 -0.418 0.000 2.097 49 D HA -0.125 4.511 4.640 -0.007 0.000 0.195 49 D C 2.034 178.283 176.300 -0.084 0.000 0.989 49 D CA 1.003 54.906 54.000 -0.163 0.000 0.827 49 D CB 0.160 41.070 40.800 0.184 0.000 0.966 49 D HN -0.041 nan 8.370 nan 0.000 0.456 50 R N -0.613 119.843 120.500 -0.075 0.000 2.103 50 R HA -0.108 4.228 4.340 -0.007 0.000 0.242 50 R C 1.873 178.132 176.300 -0.068 0.000 1.142 50 R CA 1.812 57.892 56.100 -0.034 0.000 0.960 50 R CB -0.693 29.589 30.300 -0.030 0.000 0.858 50 R HN 0.398 nan 8.270 nan 0.000 0.439 51 T N -1.935 112.528 114.554 -0.151 0.000 3.122 51 T HA 0.088 4.434 4.350 -0.007 0.000 0.250 51 T C 0.259 174.834 174.700 -0.208 0.000 1.067 51 T CA -0.262 61.752 62.100 -0.143 0.000 0.966 51 T CB -0.065 68.722 68.868 -0.135 0.000 1.002 51 T HN 0.191 nan 8.240 nan 0.000 0.542 52 N N 2.247 120.757 118.700 -0.316 0.000 2.721 52 N HA -0.211 4.525 4.740 -0.007 0.000 0.249 52 N C 0.106 175.238 175.510 -0.629 0.000 1.072 52 N CA 1.288 54.079 53.050 -0.432 0.000 0.710 52 N CB -1.496 36.998 38.487 0.012 0.000 0.993 52 N HN 0.682 nan 8.380 nan 0.000 0.547 53 D N -1.536 118.362 120.400 -0.836 0.000 3.028 53 D HA -0.224 4.412 4.640 -0.007 0.000 0.207 53 D C 1.135 177.268 176.300 -0.278 0.000 1.100 53 D CA 1.818 55.471 54.000 -0.578 0.000 0.995 53 D CB -0.736 39.782 40.800 -0.470 0.000 1.108 53 D HN 0.557 nan 8.370 nan 0.000 0.421 54 Q N 0.155 119.829 119.800 -0.211 0.000 2.124 54 Q HA -0.028 4.308 4.340 -0.007 0.000 0.202 54 Q C 2.078 178.016 176.000 -0.105 0.000 0.977 54 Q CA 1.692 57.424 55.803 -0.119 0.000 0.850 54 Q CB -0.435 28.257 28.738 -0.077 0.000 0.901 54 Q HN 0.621 nan 8.270 nan 0.000 0.429 55 I N -0.036 120.464 120.570 -0.117 0.000 2.248 55 I HA -0.297 3.869 4.170 -0.007 0.000 0.248 55 I C 1.681 177.740 176.117 -0.098 0.000 1.107 55 I CA 1.814 63.078 61.300 -0.060 0.000 1.373 55 I CB -0.622 37.338 38.000 -0.066 0.000 1.055 55 I HN 0.237 nan 8.210 nan 0.000 0.418 56 T N 0.756 115.222 114.554 -0.147 0.000 2.674 56 T HA -0.148 4.198 4.350 -0.007 0.000 0.265 56 T C 1.989 176.591 174.700 -0.164 0.000 1.039 56 T CA 2.150 64.155 62.100 -0.159 0.000 1.150 56 T CB -0.388 68.390 68.868 -0.150 0.000 0.864 56 T HN 0.329 nan 8.240 nan 0.000 0.427 57 I N 1.352 121.842 120.570 -0.134 0.000 2.179 57 I HA -0.190 3.976 4.170 -0.007 0.000 0.242 57 I C 2.341 178.366 176.117 -0.154 0.000 1.088 57 I CA 1.262 62.489 61.300 -0.122 0.000 1.357 57 I CB -0.439 37.512 38.000 -0.083 0.000 1.051 57 I HN 0.128 nan 8.210 nan 0.000 0.409 58 D N 1.139 121.454 120.400 -0.142 0.000 2.097 58 D HA -0.164 4.472 4.640 -0.007 0.000 0.195 58 D C 2.276 178.303 176.300 -0.454 0.000 0.989 58 D CA 1.643 55.553 54.000 -0.150 0.000 0.827 58 D CB -0.298 40.515 40.800 0.023 0.000 0.966 58 D HN 0.354 nan 8.370 nan 0.000 0.456 59 A N 0.985 123.412 122.820 -0.655 0.000 1.908 59 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 59 A C 2.312 179.574 177.584 -0.537 0.000 1.181 59 A CA 2.449 53.890 52.037 -0.992 0.000 0.627 59 A CB -0.797 17.853 19.000 -0.583 0.000 0.818 59 A HN 0.248 nan 8.150 nan 0.000 0.445 60 A N -0.589 122.028 122.820 -0.338 0.000 1.898 60 A HA -0.132 4.184 4.320 -0.007 0.000 0.216 60 A C 1.940 179.368 177.584 -0.260 0.000 1.181 60 A CA 1.629 53.515 52.037 -0.251 0.000 0.620 60 A CB -0.438 18.449 19.000 -0.189 0.000 0.819 60 A HN 0.460 nan 8.150 nan 0.000 0.442 61 E N 0.079 120.138 120.200 -0.235 0.000 2.085 61 E HA -0.185 4.161 4.350 -0.007 0.000 0.194 61 E C 2.329 178.838 176.600 -0.152 0.000 0.994 61 E CA 1.313 57.602 56.400 -0.185 0.000 0.801 61 E CB -0.606 29.018 29.700 -0.126 0.000 0.743 61 E HN 0.583 nan 8.360 nan 0.000 0.453 62 A N 1.124 123.843 122.820 -0.167 0.000 1.933 62 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 62 A C 2.333 179.960 177.584 0.072 0.000 1.175 62 A CA 1.063 53.105 52.037 0.008 0.000 0.628 62 A CB -0.622 18.331 19.000 -0.078 0.000 0.814 62 A HN 0.178 nan 8.150 nan 0.000 0.444 63 I N -0.513 120.004 120.570 -0.088 0.000 2.226 63 I HA -0.279 3.887 4.170 -0.007 0.000 0.245 63 I C 2.448 178.501 176.117 -0.107 0.000 1.100 63 I CA 1.525 62.797 61.300 -0.046 0.000 1.374 63 I CB -0.278 37.660 38.000 -0.103 0.000 1.057 63 I HN 0.301 nan 8.210 nan 0.000 0.413 64 K N 0.649 120.846 120.400 -0.338 0.000 2.097 64 K HA -0.223 4.093 4.320 -0.007 0.000 0.206 64 K C 2.198 178.734 176.600 -0.105 0.000 1.049 64 K CA 1.216 57.171 56.287 -0.554 0.000 0.933 64 K CB -0.141 32.005 32.500 -0.591 0.000 0.717 64 K HN 0.250 nan 8.250 nan 0.000 0.442 65 K N 0.109 120.469 120.400 -0.067 0.000 2.031 65 K HA -0.135 4.181 4.320 -0.007 0.000 0.205 65 K C 1.818 178.336 176.600 -0.136 0.000 1.049 65 K CA 1.422 57.647 56.287 -0.104 0.000 0.939 65 K CB 0.018 32.422 32.500 -0.161 0.000 0.717 65 K HN 0.109 nan 8.250 nan 0.000 0.438 66 Y N -1.323 119.012 120.300 0.058 0.000 2.347 66 Y HA 0.111 4.657 4.550 -0.007 0.000 0.294 66 Y C 1.825 177.805 175.900 0.134 0.000 1.117 66 Y CA 0.979 59.133 58.100 0.090 0.000 1.184 66 Y CB 0.797 39.310 38.460 0.087 0.000 1.047 66 Y HN 0.426 nan 8.280 nan 0.000 0.546 67 G N -0.823 108.162 108.800 0.309 0.000 2.352 67 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.204 67 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.204 67 G C -0.464 174.673 174.900 0.395 0.000 1.004 67 G CA -0.068 45.244 45.100 0.353 0.000 0.648 67 G HN 0.074 nan 8.290 nan 0.000 0.491 68 V N 1.015 121.120 119.914 0.317 0.000 2.623 68 V HA 0.808 4.924 4.120 -0.007 0.000 0.304 68 V C 0.489 176.708 176.094 0.207 0.000 1.054 68 V CA -0.086 62.403 62.300 0.316 0.000 0.882 68 V CB 1.545 33.519 31.823 0.252 0.000 1.002 68 V HN 1.017 nan 8.190 nan 0.000 0.424 69 G N 1.766 110.690 108.800 0.207 0.000 2.453 69 G HA2 0.660 4.616 3.960 -0.007 0.000 0.323 69 G HA3 0.660 4.616 3.960 -0.007 0.000 0.323 69 G C -1.550 173.417 174.900 0.111 0.000 1.198 69 G CA -0.782 44.382 45.100 0.107 0.000 0.959 69 G HN 0.682 nan 8.290 nan 0.000 0.482 70 V N 0.975 120.877 119.914 -0.020 0.000 2.487 70 V HA 0.743 4.859 4.120 -0.007 0.000 0.298 70 V C -0.603 175.478 176.094 -0.022 0.000 1.028 70 V CA -0.943 61.298 62.300 -0.098 0.000 0.860 70 V CB 1.532 33.041 31.823 -0.524 0.000 0.991 70 V HN 0.720 nan 8.190 nan 0.000 0.427 71 K N 5.597 126.010 120.400 0.021 0.000 2.376 71 K HA 0.439 4.755 4.320 -0.007 0.000 0.257 71 K C -0.283 176.228 176.600 -0.148 0.000 0.939 71 K CA -0.516 55.726 56.287 -0.074 0.000 0.809 71 K CB 1.316 33.761 32.500 -0.091 0.000 1.121 71 K HN 0.882 nan 8.250 nan 0.000 0.425 72 N N 1.799 120.177 118.700 -0.537 0.000 2.467 72 N HA 0.203 4.939 4.740 -0.007 0.000 0.262 72 N C -0.567 174.712 175.510 -0.385 0.000 1.234 72 N CA -0.431 52.170 53.050 -0.749 0.000 0.952 72 N CB 0.861 38.426 38.487 -1.535 0.000 1.158 72 N HN 0.646 nan 8.380 nan 0.000 0.463 73 A N 1.327 123.972 122.820 -0.292 0.000 2.511 73 A HA 0.224 4.540 4.320 -0.007 0.000 0.242 73 A C 0.158 177.622 177.584 -0.200 0.000 1.069 73 A CA 0.089 51.992 52.037 -0.224 0.000 0.763 73 A CB -0.110 18.774 19.000 -0.194 0.000 1.001 73 A HN 0.701 nan 8.150 nan 0.000 0.498 74 T N -0.099 114.360 114.554 -0.159 0.000 2.916 74 T HA 0.684 5.030 4.350 -0.007 0.000 0.292 74 T C -0.240 174.400 174.700 -0.101 0.000 1.064 74 T CA -0.644 61.368 62.100 -0.146 0.000 1.011 74 T CB 0.949 69.728 68.868 -0.149 0.000 1.152 74 T HN 0.400 nan 8.240 nan 0.000 0.510 75 I N 1.785 122.293 120.570 -0.104 0.000 2.342 75 I HA 0.252 4.418 4.170 -0.007 0.000 0.291 75 I C 0.239 176.330 176.117 -0.043 0.000 1.010 75 I CA -0.463 60.796 61.300 -0.068 0.000 1.308 75 I CB 1.280 39.224 38.000 -0.093 0.000 1.400 75 I HN 0.681 nan 8.210 nan 0.000 0.488 76 T N 8.030 122.575 114.554 -0.016 0.000 2.762 76 T HA 0.263 4.608 4.350 -0.007 0.000 0.303 76 T C -2.252 172.458 174.700 0.017 0.000 0.977 76 T CA -1.121 60.983 62.100 0.007 0.000 0.961 76 T CB 0.300 69.171 68.868 0.005 0.000 0.944 76 T HN 0.373 nan 8.240 nan 0.000 0.481 77 P HA 0.196 nan 4.420 nan 0.000 0.282 77 P C -0.294 177.014 177.300 0.012 0.000 1.274 77 P CA -0.589 62.532 63.100 0.035 0.000 0.770 77 P CB 0.625 32.363 31.700 0.063 0.000 0.867 78 N N 2.890 121.599 118.700 0.016 0.000 2.418 78 N HA 0.023 4.759 4.740 -0.007 0.000 0.283 78 N C 1.082 176.595 175.510 0.006 0.000 1.267 78 N CA -0.276 52.775 53.050 0.002 0.000 0.975 78 N CB -0.013 38.478 38.487 0.006 0.000 1.167 78 N HN 0.161 nan 8.380 nan 0.000 0.581 79 Q N -0.693 119.105 119.800 -0.004 0.000 2.124 79 Q HA -0.107 4.229 4.340 -0.007 0.000 0.202 79 Q C 0.657 176.672 176.000 0.024 0.000 0.977 79 Q CA 1.635 57.437 55.803 -0.001 0.000 0.850 79 Q CB -0.474 28.258 28.738 -0.011 0.000 0.901 79 Q HN 0.607 nan 8.270 nan 0.000 0.429 80 D N -0.488 119.931 120.400 0.032 0.000 2.116 80 D HA -0.192 4.444 4.640 -0.007 0.000 0.193 80 D C 1.781 178.135 176.300 0.091 0.000 0.998 80 D CA 1.102 55.132 54.000 0.051 0.000 0.836 80 D CB -0.048 40.779 40.800 0.044 0.000 0.951 80 D HN 0.189 nan 8.370 nan 0.000 0.449 81 R N 0.470 121.036 120.500 0.109 0.000 2.092 81 R HA -0.030 4.306 4.340 -0.007 0.000 0.231 81 R C 2.497 178.920 176.300 0.205 0.000 1.119 81 R CA 0.261 56.475 56.100 0.191 0.000 0.970 81 R CB -1.090 29.297 30.300 0.146 0.000 0.864 81 R HN 0.191 nan 8.270 nan 0.000 0.440 82 V N 1.660 121.640 119.914 0.110 0.000 2.287 82 V HA -0.254 3.862 4.120 -0.007 0.000 0.248 82 V C 2.176 178.333 176.094 0.105 0.000 1.053 82 V CA 1.945 64.297 62.300 0.087 0.000 1.027 82 V CB -0.429 31.398 31.823 0.008 0.000 0.646 82 V HN 0.376 nan 8.190 nan 0.000 0.447 83 E N -0.334 119.915 120.200 0.083 0.000 2.072 83 E HA -0.242 4.104 4.350 -0.007 0.000 0.191 83 E C 2.296 178.942 176.600 0.077 0.000 0.985 83 E CA 1.213 57.653 56.400 0.067 0.000 0.801 83 E CB -0.157 29.571 29.700 0.047 0.000 0.750 83 E HN 0.715 nan 8.360 nan 0.000 0.452 84 E N 0.210 120.472 120.200 0.103 0.000 2.058 84 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 84 E C 1.119 177.692 176.600 -0.045 0.000 0.997 84 E CA 1.200 57.627 56.400 0.046 0.000 0.801 84 E CB 0.004 29.770 29.700 0.109 0.000 0.746 84 E HN 0.340 nan 8.360 nan 0.000 0.450 85 Y N -0.689 119.666 120.300 0.092 0.000 2.458 85 Y HA 0.287 4.833 4.550 -0.007 0.000 0.256 85 Y C 0.997 176.946 175.900 0.082 0.000 1.159 85 Y CA 0.323 58.479 58.100 0.094 0.000 1.261 85 Y CB 1.211 39.735 38.460 0.107 0.000 1.119 85 Y HN 0.201 nan 8.280 nan 0.000 0.524 86 G N 1.822 110.730 108.800 0.179 0.000 2.372 86 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.297 86 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.297 86 G C -0.151 174.838 174.900 0.148 0.000 1.005 86 G CA 0.004 45.180 45.100 0.127 0.000 1.173 86 G HN 0.289 nan 8.290 nan 0.000 0.511 87 L N -0.976 120.339 121.223 0.154 0.000 2.439 87 L HA 0.342 4.678 4.340 -0.007 0.000 0.261 87 L C 1.926 178.833 176.870 0.061 0.000 1.153 87 L CA -0.681 54.258 54.840 0.166 0.000 0.808 87 L CB 0.666 42.820 42.059 0.159 0.000 1.126 87 L HN 0.201 nan 8.230 nan 0.000 0.460 88 K N 0.607 121.058 120.400 0.086 0.000 2.097 88 K HA -0.074 4.242 4.320 -0.007 0.000 0.205 88 K C 0.097 176.516 176.600 -0.302 0.000 1.050 88 K CA 1.129 57.392 56.287 -0.040 0.000 0.938 88 K CB 0.130 32.703 32.500 0.121 0.000 0.718 88 K HN 0.706 nan 8.250 nan 0.000 0.442 89 E N -0.715 119.083 120.200 -0.669 0.000 2.449 89 E HA 0.128 4.473 4.350 -0.007 0.000 0.278 89 E C -1.312 174.821 176.600 -0.779 0.000 1.059 89 E CA -0.849 55.117 56.400 -0.722 0.000 0.854 89 E CB 0.573 29.778 29.700 -0.824 0.000 1.465 89 E HN -0.143 nan 8.360 nan 0.000 0.462 90 Q N 1.036 120.550 119.800 -0.476 0.000 2.641 90 Q HA 0.128 4.463 4.340 -0.007 0.000 0.225 90 Q C -1.093 174.756 176.000 -0.252 0.000 1.309 90 Q CA -0.113 55.521 55.803 -0.281 0.000 0.935 90 Q CB -0.299 28.347 28.738 -0.153 0.000 1.557 90 Q HN 0.259 nan 8.270 nan 0.000 0.563 91 W N 2.760 124.038 121.300 -0.036 0.000 2.231 91 W HA -0.027 4.628 4.660 -0.007 0.000 0.341 91 W C 0.755 177.243 176.519 -0.052 0.000 1.298 91 W CA -0.543 56.775 57.345 -0.044 0.000 1.266 91 W CB 0.378 29.807 29.460 -0.051 0.000 1.172 91 W HN 0.124 nan 8.180 nan 0.000 0.568 92 K N 2.151 122.676 120.400 0.208 0.000 2.414 92 K HA 0.011 4.327 4.320 -0.007 0.000 0.272 92 K C 0.341 176.975 176.600 0.058 0.000 0.993 92 K CA -0.312 56.022 56.287 0.079 0.000 0.964 92 K CB 0.699 33.231 32.500 0.053 0.000 0.925 92 K HN 0.447 nan 8.250 nan 0.000 0.487 93 S N 3.266 118.976 115.700 0.017 0.000 2.673 93 S HA -0.007 4.459 4.470 -0.007 0.000 0.308 93 S C -1.360 173.231 174.600 -0.014 0.000 1.246 93 S CA -0.968 57.234 58.200 0.003 0.000 1.077 93 S CB 0.242 63.447 63.200 0.008 0.000 0.814 93 S HN 0.281 nan 8.310 nan 0.000 0.503 94 P HA -0.048 nan 4.420 nan 0.000 0.221 94 P C 0.983 178.240 177.300 -0.072 0.000 1.150 94 P CA 0.829 63.890 63.100 -0.066 0.000 0.800 94 P CB -0.008 31.635 31.700 -0.096 0.000 0.787 95 N N 0.519 119.179 118.700 -0.066 0.000 2.084 95 N HA -0.132 4.604 4.740 -0.007 0.000 0.190 95 N C 1.856 177.322 175.510 -0.073 0.000 1.030 95 N CA 1.698 54.704 53.050 -0.074 0.000 0.849 95 N CB -0.945 37.500 38.487 -0.071 0.000 1.012 95 N HN 0.092 nan 8.380 nan 0.000 0.423 96 A N 0.736 123.528 122.820 -0.047 0.000 1.902 96 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 96 A C 2.437 179.992 177.584 -0.048 0.000 1.181 96 A CA 1.986 54.001 52.037 -0.037 0.000 0.623 96 A CB -1.083 17.932 19.000 0.025 0.000 0.818 96 A HN 0.297 nan 8.150 nan 0.000 0.443 97 T N -0.324 114.204 114.554 -0.043 0.000 2.708 97 T HA -0.123 4.223 4.350 -0.007 0.000 0.266 97 T C 1.902 176.573 174.700 -0.049 0.000 1.037 97 T CA 1.660 63.734 62.100 -0.043 0.000 1.146 97 T CB -0.452 68.388 68.868 -0.047 0.000 0.865 97 T HN 0.157 nan 8.240 nan 0.000 0.435 98 V N 1.422 121.296 119.914 -0.066 0.000 2.343 98 V HA -0.190 3.926 4.120 -0.007 0.000 0.247 98 V C 2.595 178.666 176.094 -0.038 0.000 1.051 98 V CA 1.694 63.951 62.300 -0.071 0.000 1.036 98 V CB -0.579 31.191 31.823 -0.088 0.000 0.654 98 V HN 0.377 nan 8.190 nan 0.000 0.451 99 R N 0.133 120.607 120.500 -0.044 0.000 2.081 99 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 99 R C 2.469 178.808 176.300 0.065 0.000 1.131 99 R CA 1.448 57.535 56.100 -0.023 0.000 0.960 99 R CB -0.662 29.578 30.300 -0.100 0.000 0.856 99 R HN 0.533 nan 8.270 nan 0.000 0.436 100 A N 1.039 123.881 122.820 0.037 0.000 1.883 100 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 100 A C 2.165 179.878 177.584 0.215 0.000 1.186 100 A CA 1.605 53.712 52.037 0.116 0.000 0.624 100 A CB -0.438 18.567 19.000 0.009 0.000 0.822 100 A HN 0.211 nan 8.150 nan 0.000 0.444 101 M N -0.956 118.698 119.600 0.091 0.000 2.254 101 M HA 0.028 4.504 4.480 -0.007 0.000 0.265 101 M C 1.806 178.147 176.300 0.070 0.000 1.066 101 M CA 1.062 56.392 55.300 0.051 0.000 1.123 101 M CB -0.201 32.380 32.600 -0.032 0.000 1.388 101 M HN 0.348 nan 8.290 nan 0.000 0.425 102 L N -1.498 119.787 121.223 0.103 0.000 2.357 102 L HA 0.102 4.438 4.340 -0.007 0.000 0.211 102 L C 0.467 177.522 176.870 0.309 0.000 1.075 102 L CA -0.171 54.798 54.840 0.216 0.000 0.830 102 L CB -0.279 41.877 42.059 0.162 0.000 0.996 102 L HN 0.258 nan 8.230 nan 0.000 0.467 103 D N -0.593 119.937 120.400 0.217 0.000 10.448 103 D HA -0.059 4.577 4.640 -0.007 0.000 0.360 103 D C 0.091 176.437 176.300 0.077 0.000 3.024 103 D CA 1.444 55.544 54.000 0.167 0.000 2.424 103 D CB -0.257 40.622 40.800 0.130 0.000 1.149 103 D HN 0.445 nan 8.370 nan 0.000 1.024 104 G N -1.160 107.667 108.800 0.046 0.000 2.265 104 G HA2 0.370 4.326 3.960 -0.007 0.000 0.246 104 G HA3 0.370 4.326 3.960 -0.007 0.000 0.246 104 G C -1.059 173.839 174.900 -0.003 0.000 1.299 104 G CA 0.363 45.452 45.100 -0.019 0.000 1.117 104 G HN 0.924 nan 8.290 nan 0.000 0.485 105 T N 0.099 114.591 114.554 -0.104 0.000 2.881 105 T HA 0.586 4.932 4.350 -0.007 0.000 0.290 105 T C -0.463 173.979 174.700 -0.430 0.000 1.000 105 T CA -0.317 61.622 62.100 -0.268 0.000 0.978 105 T CB 2.010 70.684 68.868 -0.322 0.000 0.997 105 T HN 1.014 nan 8.240 nan 0.000 0.443 106 V N 3.998 123.645 119.914 -0.444 0.000 2.364 106 V HA 0.441 4.557 4.120 -0.007 0.000 0.272 106 V C -0.725 175.094 176.094 -0.458 0.000 1.036 106 V CA -0.694 61.403 62.300 -0.339 0.000 0.880 106 V CB -0.074 31.612 31.823 -0.228 0.000 0.991 106 V HN 0.749 nan 8.190 nan 0.000 0.460 107 F N 4.993 124.879 119.950 -0.106 0.000 2.405 107 F HA 0.591 5.114 4.527 -0.007 0.000 0.355 107 F C 0.833 176.581 175.800 -0.087 0.000 1.121 107 F CA -0.505 57.398 58.000 -0.160 0.000 1.112 107 F CB 0.991 39.847 39.000 -0.241 0.000 1.126 107 F HN 0.277 nan 8.300 nan 0.000 0.481 108 R N 3.290 123.827 120.500 0.062 0.000 2.393 108 R HA 0.423 4.759 4.340 -0.007 0.000 0.315 108 R C -0.858 175.472 176.300 0.050 0.000 0.952 108 R CA -0.850 55.277 56.100 0.046 0.000 0.842 108 R CB 2.280 32.578 30.300 -0.004 0.000 1.163 108 R HN 0.617 nan 8.270 nan 0.000 0.450 109 K N 3.985 124.419 120.400 0.057 0.000 2.443 109 K HA 0.434 4.750 4.320 -0.007 0.000 0.252 109 K C -2.546 174.021 176.600 -0.055 0.000 0.933 109 K CA -1.978 54.317 56.287 0.013 0.000 0.792 109 K CB 2.303 34.848 32.500 0.076 0.000 1.185 109 K HN 0.175 nan 8.250 nan 0.000 0.425 110 P HA 0.048 nan 4.420 nan 0.000 0.268 110 P C -0.540 176.640 177.300 -0.201 0.000 1.205 110 P CA 0.152 63.102 63.100 -0.249 0.000 0.771 110 P CB 0.507 31.780 31.700 -0.711 0.000 0.858 111 I N 3.708 124.179 120.570 -0.166 0.000 2.287 111 I HA 0.248 4.414 4.170 -0.007 0.000 0.290 111 I C 0.804 176.852 176.117 -0.114 0.000 1.069 111 I CA -0.155 61.027 61.300 -0.197 0.000 1.237 111 I CB -0.007 37.751 38.000 -0.403 0.000 1.418 111 I HN 0.126 nan 8.210 nan 0.000 0.481 112 M N 6.950 126.503 119.600 -0.078 0.000 2.264 112 M HA 0.516 4.992 4.480 -0.007 0.000 0.352 112 M C -0.454 175.863 176.300 0.028 0.000 1.173 112 M CA -0.858 54.431 55.300 -0.018 0.000 1.075 112 M CB 2.015 34.592 32.600 -0.038 0.000 1.621 112 M HN 0.382 nan 8.290 nan 0.000 0.457 113 V N 0.766 120.715 119.914 0.059 0.000 2.735 113 V HA 0.487 4.603 4.120 -0.007 0.000 0.310 113 V C 0.513 176.652 176.094 0.075 0.000 1.061 113 V CA -0.905 61.434 62.300 0.066 0.000 0.913 113 V CB 1.692 33.555 31.823 0.067 0.000 1.005 113 V HN 0.971 nan 8.190 nan 0.000 0.428 114 K N 2.309 122.749 120.400 0.067 0.000 2.365 114 K HA -0.077 4.239 4.320 -0.007 0.000 0.199 114 K C 0.818 177.453 176.600 0.059 0.000 1.045 114 K CA 1.580 57.906 56.287 0.064 0.000 0.962 114 K CB -0.261 32.272 32.500 0.054 0.000 0.759 114 K HN 0.807 nan 8.250 nan 0.000 0.469 115 N N 1.402 120.135 118.700 0.055 0.000 2.314 115 N HA 0.076 4.812 4.740 -0.007 0.000 0.200 115 N C -0.278 175.257 175.510 0.043 0.000 1.135 115 N CA -0.075 53.001 53.050 0.044 0.000 0.835 115 N CB 0.049 38.558 38.487 0.036 0.000 0.989 115 N HN 0.257 nan 8.380 nan 0.000 0.478 116 I N 0.532 121.137 120.570 0.058 0.000 2.439 116 I HA 0.225 4.391 4.170 -0.007 0.000 0.285 116 I C -0.360 175.803 176.117 0.076 0.000 1.021 116 I CA -0.773 60.563 61.300 0.059 0.000 1.091 116 I CB 1.838 39.877 38.000 0.066 0.000 1.242 116 I HN -0.250 nan 8.210 nan 0.000 0.439 117 K N 6.742 127.171 120.400 0.047 0.000 2.298 117 K HA 0.362 4.678 4.320 -0.007 0.000 0.280 117 K C -2.317 174.295 176.600 0.020 0.000 1.032 117 K CA -1.426 54.884 56.287 0.038 0.000 0.958 117 K CB 0.495 32.999 32.500 0.007 0.000 0.978 117 K HN 0.219 nan 8.250 nan 0.000 0.472 118 P HA 0.027 nan 4.420 nan 0.000 0.270 118 P C 0.117 177.293 177.300 -0.207 0.000 1.223 118 P CA -0.071 62.963 63.100 -0.111 0.000 0.785 118 P CB 0.749 32.327 31.700 -0.203 0.000 0.923 119 S N -0.267 115.264 115.700 -0.281 0.000 2.382 119 S HA -0.040 4.426 4.470 -0.007 0.000 0.228 119 S C 0.821 175.179 174.600 -0.403 0.000 1.027 119 S CA 0.770 58.798 58.200 -0.286 0.000 0.991 119 S CB -0.199 62.840 63.200 -0.270 0.000 0.823 119 S HN 0.275 nan 8.310 nan 0.000 0.469 120 V N 3.038 122.526 119.914 -0.711 0.000 2.389 120 V HA 0.223 4.339 4.120 -0.007 0.000 0.264 120 V C 1.166 176.924 176.094 -0.560 0.000 1.049 120 V CA -0.270 61.520 62.300 -0.851 0.000 0.932 120 V CB 0.972 31.740 31.823 -1.759 0.000 1.011 120 V HN 0.288 nan 8.190 nan 0.000 0.475 121 R N 2.526 122.836 120.500 -0.317 0.000 2.103 121 R HA -0.179 4.157 4.340 -0.007 0.000 0.242 121 R C 2.314 178.560 176.300 -0.090 0.000 1.142 121 R CA 1.809 57.811 56.100 -0.163 0.000 0.960 121 R CB -0.245 29.988 30.300 -0.112 0.000 0.858 121 R HN 0.858 nan 8.270 nan 0.000 0.439 122 S N -0.658 114.993 115.700 -0.080 0.000 2.453 122 S HA -0.074 4.392 4.470 -0.007 0.000 0.231 122 S C 0.218 174.944 174.600 0.210 0.000 1.005 122 S CA 0.083 58.319 58.200 0.060 0.000 0.949 122 S CB -0.098 63.156 63.200 0.089 0.000 0.774 122 S HN 0.213 nan 8.310 nan 0.000 0.510 123 W N 2.866 124.126 121.300 -0.067 0.000 2.469 123 W HA 0.427 5.082 4.660 -0.008 0.000 0.321 123 W C 1.190 177.717 176.519 0.013 0.000 1.415 123 W CA -1.080 56.231 57.345 -0.056 0.000 1.308 123 W CB -0.317 29.016 29.460 -0.212 0.000 1.368 123 W HN 0.448 nan 8.180 nan 0.000 0.546 124 Q N 1.522 121.472 119.800 0.251 0.000 2.211 124 Q HA 0.130 4.466 4.340 -0.007 0.000 0.242 124 Q C 0.094 176.195 176.000 0.168 0.000 0.825 124 Q CA 0.354 56.265 55.803 0.180 0.000 0.951 124 Q CB 1.116 29.923 28.738 0.115 0.000 1.130 124 Q HN 0.359 nan 8.270 nan 0.000 0.496 125 K N 1.368 121.863 120.400 0.158 0.000 2.435 125 K HA 0.422 4.738 4.320 -0.007 0.000 0.251 125 K C -2.744 173.905 176.600 0.081 0.000 0.954 125 K CA -2.078 54.259 56.287 0.083 0.000 0.820 125 K CB 2.106 34.615 32.500 0.015 0.000 1.292 125 K HN -0.176 nan 8.250 nan 0.000 0.436 126 P HA 0.101 nan 4.420 nan 0.000 0.269 126 P C -0.697 176.510 177.300 -0.155 0.000 1.209 126 P CA 0.141 63.101 63.100 -0.233 0.000 0.776 126 P CB 0.546 32.105 31.700 -0.235 0.000 0.876 127 I N 1.863 122.323 120.570 -0.184 0.000 2.362 127 I HA 0.241 4.407 4.170 -0.007 0.000 0.289 127 I C -0.026 176.060 176.117 -0.051 0.000 0.994 127 I CA -1.004 60.212 61.300 -0.140 0.000 1.158 127 I CB 1.844 39.695 38.000 -0.248 0.000 1.315 127 I HN -0.019 nan 8.210 nan 0.000 0.451 128 V N 7.173 127.094 119.914 0.012 0.000 2.427 128 V HA 0.353 4.469 4.120 -0.007 0.000 0.286 128 V C 0.064 176.212 176.094 0.090 0.000 1.034 128 V CA -0.721 61.608 62.300 0.048 0.000 0.893 128 V CB 1.929 33.797 31.823 0.076 0.000 0.982 128 V HN 0.370 nan 8.190 nan 0.000 0.452 129 V N 3.671 123.611 119.914 0.043 0.000 2.394 129 V HA 0.606 4.721 4.120 -0.007 0.000 0.282 129 V C 0.791 176.844 176.094 -0.068 0.000 1.031 129 V CA -0.234 62.050 62.300 -0.027 0.000 0.881 129 V CB 1.597 33.327 31.823 -0.155 0.000 0.982 129 V HN 0.989 nan 8.190 nan 0.000 0.451 130 G N 4.735 113.500 108.800 -0.057 0.000 2.547 130 G HA2 0.442 4.398 3.960 -0.007 0.000 0.327 130 G HA3 0.442 4.398 3.960 -0.007 0.000 0.327 130 G C -0.197 174.623 174.900 -0.134 0.000 1.118 130 G CA -0.547 44.398 45.100 -0.257 0.000 1.022 130 G HN 0.619 nan 8.290 nan 0.000 0.464 131 R N 2.430 122.760 120.500 -0.283 0.000 2.229 131 R HA 0.187 4.523 4.340 -0.007 0.000 0.328 131 R C -0.422 175.665 176.300 -0.354 0.000 1.009 131 R CA -0.678 55.265 56.100 -0.261 0.000 0.864 131 R CB 0.393 30.529 30.300 -0.274 0.000 1.085 131 R HN 0.710 nan 8.270 nan 0.000 0.453 132 H N 3.192 121.801 119.070 -0.769 0.000 3.046 132 H HA 0.007 4.558 4.556 -0.007 0.000 0.303 132 H C 0.500 175.550 175.328 -0.464 0.000 1.002 132 H CA 0.414 55.874 56.048 -0.979 0.000 1.460 132 H CB 1.191 30.087 29.762 -1.443 0.000 1.493 132 H HN 0.813 nan 8.280 nan 0.000 0.559 133 A N 5.309 127.956 122.820 -0.287 0.000 2.169 133 A HA -0.056 4.260 4.320 -0.007 0.000 0.212 133 A C 0.058 177.454 177.584 -0.314 0.000 1.153 133 A CA 0.268 52.133 52.037 -0.285 0.000 0.756 133 A CB 0.073 18.988 19.000 -0.142 0.000 0.813 133 A HN 0.694 nan 8.150 nan 0.000 0.471 134 Y N -0.248 119.666 120.300 -0.644 0.000 2.377 134 Y HA 0.474 5.020 4.550 -0.007 0.000 0.339 134 Y C 0.894 176.540 175.900 -0.422 0.000 1.011 134 Y CA 0.114 57.949 58.100 -0.441 0.000 1.093 134 Y CB 1.032 39.336 38.460 -0.260 0.000 1.201 134 Y HN 0.665 nan 8.280 nan 0.000 0.455 135 G N 4.122 112.466 108.800 -0.760 0.000 2.562 135 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.250 135 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.250 135 G C -0.232 174.651 174.900 -0.029 0.000 1.269 135 G CA -0.062 44.767 45.100 -0.452 0.000 0.919 135 G HN 0.941 nan 8.290 nan 0.000 0.574 136 D N -1.952 118.529 120.400 0.136 0.000 3.245 136 D HA -0.241 4.395 4.640 -0.007 0.000 0.196 136 D C 1.279 177.751 176.300 0.287 0.000 1.370 136 D CA 2.629 56.814 54.000 0.309 0.000 1.087 136 D CB -1.356 39.670 40.800 0.377 0.000 0.612 136 D HN 1.496 nan 8.370 nan 0.000 0.704 137 F N -0.725 119.247 119.950 0.037 0.000 2.802 137 F HA 0.087 4.613 4.527 -0.002 0.000 0.300 137 F C 1.952 177.622 175.800 -0.216 0.000 1.168 137 F CA -0.011 57.914 58.000 -0.126 0.000 1.433 137 F CB -0.319 38.532 39.000 -0.250 0.000 1.115 137 F HN 0.196 nan 8.300 nan 0.000 0.582 138 Y N 1.118 121.230 120.300 -0.314 0.000 2.509 138 Y HA 0.024 4.570 4.550 -0.007 0.000 0.293 138 Y C 0.887 176.625 175.900 -0.271 0.000 1.133 138 Y CA 0.680 58.538 58.100 -0.402 0.000 1.283 138 Y CB -0.192 38.111 38.460 -0.263 0.000 1.001 138 Y HN -0.010 nan 8.280 nan 0.000 0.555 139 K N 1.713 122.071 120.400 -0.071 0.000 2.624 139 K HA 0.213 4.529 4.320 -0.007 0.000 0.200 139 K C -1.354 175.236 176.600 -0.016 0.000 1.036 139 K CA -0.482 55.775 56.287 -0.051 0.000 1.029 139 K CB -0.423 32.070 32.500 -0.012 0.000 1.317 139 K HN 0.216 nan 8.250 nan 0.000 0.555 140 N N 0.717 119.372 118.700 -0.074 0.000 2.443 140 N HA 0.689 5.425 4.740 -0.007 0.000 0.293 140 N C -1.126 174.365 175.510 -0.032 0.000 1.159 140 N CA -0.961 52.067 53.050 -0.036 0.000 0.904 140 N CB 1.919 40.370 38.487 -0.061 0.000 1.214 140 N HN 0.228 nan 8.380 nan 0.000 0.513 141 A N 0.224 123.037 122.820 -0.012 0.000 2.350 141 A HA 0.660 4.976 4.320 -0.007 0.000 0.324 141 A C -0.846 176.733 177.584 -0.009 0.000 1.118 141 A CA -0.651 51.377 52.037 -0.014 0.000 0.783 141 A CB 0.692 19.687 19.000 -0.008 0.000 1.236 141 A HN 0.793 nan 8.150 nan 0.000 0.457 142 E N 0.862 121.058 120.200 -0.008 0.000 2.356 142 E HA 0.609 4.955 4.350 -0.007 0.000 0.275 142 E C -1.632 174.980 176.600 0.021 0.000 0.904 142 E CA -0.452 55.949 56.400 0.002 0.000 0.757 142 E CB 2.587 32.280 29.700 -0.011 0.000 1.232 142 E HN 0.572 nan 8.360 nan 0.000 0.442 143 I N 2.100 122.695 120.570 0.042 0.000 2.499 143 I HA 0.237 4.403 4.170 -0.007 0.000 0.288 143 I C -1.102 175.107 176.117 0.154 0.000 1.048 143 I CA -0.875 60.469 61.300 0.074 0.000 1.062 143 I CB 1.555 39.581 38.000 0.044 0.000 1.238 143 I HN 0.453 nan 8.210 nan 0.000 0.426 144 F N 6.838 126.775 119.950 -0.022 0.000 2.423 144 F HA 0.498 5.021 4.527 -0.007 0.000 0.356 144 F C 0.527 176.316 175.800 -0.018 0.000 1.170 144 F CA -1.543 56.444 58.000 -0.021 0.000 1.163 144 F CB 0.390 39.377 39.000 -0.021 0.000 1.318 144 F HN 0.484 nan 8.300 nan 0.000 0.569 145 A N 5.934 128.798 122.820 0.075 0.000 2.915 145 A HA 0.205 4.520 4.320 -0.007 0.000 0.292 145 A C 1.285 178.728 177.584 -0.234 0.000 1.632 145 A CA -0.207 51.782 52.037 -0.080 0.000 1.337 145 A CB -0.665 18.332 19.000 -0.005 0.000 1.111 145 A HN 0.843 nan 8.150 nan 0.000 0.569 146 E N 1.633 121.551 120.200 -0.470 0.000 2.268 146 E HA -0.124 4.221 4.350 -0.007 0.000 0.195 146 E C 1.507 177.953 176.600 -0.256 0.000 0.995 146 E CA 1.099 57.153 56.400 -0.575 0.000 0.836 146 E CB 0.136 29.430 29.700 -0.676 0.000 0.763 146 E HN 0.779 nan 8.360 nan 0.000 0.491 147 A N 0.515 123.231 122.820 -0.172 0.000 2.465 147 A HA 0.452 4.768 4.320 -0.007 0.000 0.255 147 A C 0.996 178.541 177.584 -0.065 0.000 1.274 147 A CA 0.532 52.509 52.037 -0.099 0.000 0.920 147 A CB 0.071 19.022 19.000 -0.080 0.000 1.033 147 A HN 0.253 nan 8.150 nan 0.000 0.516 148 G N -0.745 108.019 108.800 -0.061 0.000 2.539 148 G HA2 0.343 4.299 3.960 -0.007 0.000 0.256 148 G HA3 0.343 4.299 3.960 -0.007 0.000 0.256 148 G C 0.983 175.868 174.900 -0.026 0.000 1.233 148 G CA 0.235 45.317 45.100 -0.029 0.000 0.936 148 G HN 2.556 nan 8.290 nan 0.000 0.571 149 G N -1.480 107.310 108.800 -0.016 0.000 2.343 149 G HA2 0.439 4.395 3.960 -0.007 0.000 0.562 149 G HA3 0.439 4.395 3.960 -0.007 0.000 0.562 149 G C -0.347 174.550 174.900 -0.006 0.000 1.269 149 G CA 0.547 45.639 45.100 -0.013 0.000 1.011 149 G HN 1.387 nan 8.290 nan 0.000 0.498 150 K N 0.367 120.764 120.400 -0.005 0.000 2.312 150 K HA 0.565 4.881 4.320 -0.007 0.000 0.287 150 K C -0.093 176.507 176.600 0.000 0.000 1.062 150 K CA -0.437 55.849 56.287 -0.002 0.000 0.934 150 K CB 0.056 32.555 32.500 -0.001 0.000 1.027 150 K HN 0.427 nan 8.250 nan 0.000 0.478 151 L N 4.489 125.713 121.223 0.002 0.000 2.287 151 L HA 0.444 4.780 4.340 -0.007 0.000 0.287 151 L C -0.243 176.630 176.870 0.006 0.000 1.022 151 L CA -0.553 54.290 54.840 0.005 0.000 0.814 151 L CB 1.399 43.462 42.059 0.006 0.000 1.217 151 L HN 0.652 nan 8.230 nan 0.000 0.420 152 E N 3.473 123.677 120.200 0.007 0.000 2.369 152 E HA 0.586 4.932 4.350 -0.007 0.000 0.270 152 E C -1.086 175.522 176.600 0.014 0.000 0.909 152 E CA -0.911 55.495 56.400 0.011 0.000 0.775 152 E CB 3.367 33.074 29.700 0.010 0.000 1.270 152 E HN 0.527 nan 8.360 nan 0.000 0.445 153 I N -1.456 119.126 120.570 0.019 0.000 2.498 153 I HA 0.685 4.851 4.170 -0.007 0.000 0.301 153 I C -0.689 175.445 176.117 0.028 0.000 0.984 153 I CA -0.983 60.333 61.300 0.026 0.000 1.204 153 I CB 1.360 39.383 38.000 0.038 0.000 1.362 153 I HN 0.087 nan 8.210 nan 0.000 0.471 154 V N 5.421 125.352 119.914 0.027 0.000 2.686 154 V HA 0.467 4.583 4.120 -0.007 0.000 0.306 154 V C -0.303 175.808 176.094 0.028 0.000 1.065 154 V CA -0.633 61.682 62.300 0.025 0.000 0.894 154 V CB 1.999 33.832 31.823 0.017 0.000 1.004 154 V HN 0.618 nan 8.190 nan 0.000 0.424 155 V N 2.965 122.897 119.914 0.031 0.000 2.487 155 V HA 0.608 4.724 4.120 -0.007 0.000 0.298 155 V C -0.060 176.048 176.094 0.024 0.000 1.028 155 V CA -0.264 62.055 62.300 0.031 0.000 0.860 155 V CB 2.287 34.136 31.823 0.042 0.000 0.991 155 V HN 0.970 nan 8.190 nan 0.000 0.427 156 T N 3.675 118.241 114.554 0.019 0.000 2.815 156 T HA 0.405 4.751 4.350 -0.007 0.000 0.289 156 T C -0.448 174.261 174.700 0.016 0.000 1.000 156 T CA -0.682 61.427 62.100 0.015 0.000 0.958 156 T CB 1.024 69.898 68.868 0.011 0.000 0.944 156 T HN 0.895 nan 8.240 nan 0.000 0.442 157 D N 1.884 122.294 120.400 0.017 0.000 2.433 157 D HA 0.197 4.833 4.640 -0.007 0.000 0.255 157 D C 1.366 177.674 176.300 0.012 0.000 1.226 157 D CA -0.826 53.184 54.000 0.016 0.000 1.015 157 D CB 0.817 41.628 40.800 0.018 0.000 1.091 157 D HN 0.413 nan 8.370 nan 0.000 0.527 158 K N 0.092 120.499 120.400 0.012 0.000 2.049 158 K HA -0.294 4.022 4.320 -0.007 0.000 0.219 158 K C 1.343 177.947 176.600 0.007 0.000 1.056 158 K CA 1.739 58.031 56.287 0.009 0.000 0.946 158 K CB -0.687 31.819 32.500 0.009 0.000 0.723 158 K HN 0.259 nan 8.250 nan 0.000 0.453 159 N N 0.121 118.826 118.700 0.008 0.000 2.520 159 N HA -0.030 4.706 4.740 -0.007 0.000 0.185 159 N C 1.226 176.741 175.510 0.007 0.000 1.068 159 N CA 1.275 54.330 53.050 0.007 0.000 0.911 159 N CB 0.267 38.759 38.487 0.008 0.000 0.961 159 N HN 0.630 nan 8.380 nan 0.000 0.446 160 G N 0.439 109.243 108.800 0.008 0.000 2.179 160 G HA2 -0.350 3.606 3.960 -0.007 0.000 0.260 160 G HA3 -0.350 3.606 3.960 -0.007 0.000 0.260 160 G C 0.232 175.138 174.900 0.009 0.000 0.977 160 G CA 0.412 45.516 45.100 0.008 0.000 0.641 160 G HN 0.450 nan 8.290 nan 0.000 0.533 161 K N 1.244 121.651 120.400 0.010 0.000 2.412 161 K HA 0.394 4.710 4.320 -0.007 0.000 0.284 161 K C 0.272 176.880 176.600 0.014 0.000 1.046 161 K CA 0.077 56.371 56.287 0.012 0.000 0.999 161 K CB 0.274 32.782 32.500 0.013 0.000 0.941 161 K HN 0.357 nan 8.250 nan 0.000 0.474 162 E N 2.805 123.013 120.200 0.013 0.000 2.175 162 E HA 0.203 4.549 4.350 -0.007 0.000 0.278 162 E C -1.150 175.460 176.600 0.017 0.000 0.969 162 E CA -0.618 55.791 56.400 0.015 0.000 0.796 162 E CB 1.325 31.032 29.700 0.012 0.000 1.104 162 E HN 0.567 nan 8.360 nan 0.000 0.395 163 T N 4.563 119.130 114.554 0.022 0.000 2.824 163 T HA 0.503 4.849 4.350 -0.007 0.000 0.282 163 T C -0.559 174.157 174.700 0.026 0.000 0.993 163 T CA -0.738 61.377 62.100 0.024 0.000 0.967 163 T CB 0.989 69.874 68.868 0.030 0.000 0.960 163 T HN 0.383 nan 8.240 nan 0.000 0.441 164 R N 2.048 122.562 120.500 0.023 0.000 2.686 164 R HA 0.652 4.988 4.340 -0.007 0.000 0.286 164 R C -0.905 175.409 176.300 0.024 0.000 0.969 164 R CA -1.151 54.963 56.100 0.023 0.000 0.898 164 R CB 1.813 32.124 30.300 0.017 0.000 1.183 164 R HN 0.407 nan 8.270 nan 0.000 0.456 165 Q N 0.982 120.798 119.800 0.026 0.000 2.359 165 Q HA 0.320 4.656 4.340 -0.007 0.000 0.274 165 Q C -1.017 174.995 176.000 0.020 0.000 1.074 165 Q CA -0.569 55.249 55.803 0.025 0.000 0.810 165 Q CB 3.009 31.767 28.738 0.033 0.000 1.342 165 Q HN 0.550 nan 8.270 nan 0.000 0.427 166 T N 2.861 117.424 114.554 0.016 0.000 2.771 166 T HA 0.356 4.702 4.350 -0.007 0.000 0.291 166 T C 1.717 176.423 174.700 0.010 0.000 0.954 166 T CA -0.179 61.928 62.100 0.012 0.000 1.045 166 T CB 0.425 69.299 68.868 0.009 0.000 0.917 166 T HN 0.423 nan 8.240 nan 0.000 0.484 167 I N 1.859 122.434 120.570 0.007 0.000 2.162 167 I HA 0.080 4.246 4.170 -0.007 0.000 0.238 167 I C 0.758 176.876 176.117 0.001 0.000 1.076 167 I CA 1.030 62.332 61.300 0.003 0.000 1.353 167 I CB 0.017 38.017 38.000 -0.001 0.000 1.063 167 I HN 0.461 nan 8.210 nan 0.000 0.408 168 M N -0.859 118.742 119.600 0.002 0.000 2.790 168 M HA 0.299 4.775 4.480 -0.007 0.000 0.272 168 M C -1.726 174.575 176.300 0.002 0.000 1.168 168 M CA -0.495 54.806 55.300 0.002 0.000 0.829 168 M CB 1.798 34.398 32.600 0.000 0.000 1.675 168 M HN -0.001 nan 8.290 nan 0.000 0.505 169 E N 1.881 122.082 120.200 0.001 0.000 2.191 169 E HA 0.714 5.060 4.350 -0.007 0.000 0.263 169 E C -1.724 174.876 176.600 -0.000 0.000 0.881 169 E CA -0.786 55.614 56.400 0.000 0.000 0.757 169 E CB 1.423 31.123 29.700 -0.000 0.000 1.147 169 E HN 0.666 nan 8.360 nan 0.000 0.414 170 V N 1.082 120.995 119.914 -0.001 0.000 2.914 170 V HA 0.558 4.674 4.120 -0.007 0.000 0.314 170 V C -0.561 175.531 176.094 -0.004 0.000 1.084 170 V CA -0.844 61.456 62.300 -0.000 0.000 0.963 170 V CB 1.997 33.823 31.823 0.004 0.000 1.025 170 V HN 0.669 nan 8.190 nan 0.000 0.432 171 D N 1.961 122.358 120.400 -0.004 0.000 3.068 171 D HA 0.367 5.003 4.640 -0.007 0.000 0.327 171 D C -0.062 176.233 176.300 -0.008 0.000 1.361 171 D CA 0.134 54.129 54.000 -0.008 0.000 0.877 171 D CB 0.084 40.879 40.800 -0.007 0.000 1.088 171 D HN 0.981 nan 8.370 nan 0.000 0.489 172 E N -1.498 118.698 120.200 -0.006 0.000 2.416 172 E HA 0.438 4.784 4.350 -0.007 0.000 0.280 172 E C -3.008 173.594 176.600 0.004 0.000 1.055 172 E CA -2.160 54.239 56.400 -0.001 0.000 0.825 172 E CB 0.522 30.227 29.700 0.008 0.000 1.312 172 E HN -0.198 nan 8.360 nan 0.000 0.452 173 P HA 0.178 nan 4.420 nan 0.000 0.261 173 P C -1.183 176.183 177.300 0.110 0.000 1.183 173 P CA 0.522 63.644 63.100 0.037 0.000 0.761 173 P CB 0.632 32.380 31.700 0.080 0.000 0.785 174 A N 3.748 126.649 122.820 0.135 0.000 2.566 174 A HA 0.824 5.140 4.320 -0.007 0.000 0.292 174 A C -0.661 177.056 177.584 0.222 0.000 1.112 174 A CA -0.784 51.334 52.037 0.135 0.000 0.707 174 A CB 1.180 20.219 19.000 0.064 0.000 1.302 174 A HN 0.537 nan 8.150 nan 0.000 0.409 175 I N -1.277 119.374 120.570 0.135 0.000 2.693 175 I HA 0.892 5.058 4.170 -0.007 0.000 0.303 175 I C -1.045 175.101 176.117 0.049 0.000 1.025 175 I CA -1.169 60.197 61.300 0.110 0.000 1.086 175 I CB 1.937 39.940 38.000 0.005 0.000 1.268 175 I HN 0.263 nan 8.210 nan 0.000 0.440 176 V N 3.716 123.655 119.914 0.042 0.000 2.760 176 V HA 0.506 4.622 4.120 -0.007 0.000 0.309 176 V C -0.665 175.432 176.094 0.004 0.000 1.077 176 V CA -0.434 61.876 62.300 0.017 0.000 0.910 176 V CB 1.798 33.635 31.823 0.023 0.000 1.008 176 V HN 0.898 nan 8.190 nan 0.000 0.424 177 Q N 1.569 121.362 119.800 -0.011 0.000 2.331 177 Q HA 0.733 5.069 4.340 -0.007 0.000 0.272 177 Q C -0.685 175.306 176.000 -0.016 0.000 1.062 177 Q CA -0.545 55.249 55.803 -0.014 0.000 0.806 177 Q CB 2.478 31.200 28.738 -0.026 0.000 1.312 177 Q HN 0.992 nan 8.270 nan 0.000 0.431 178 G N 3.451 112.250 108.800 -0.002 0.000 2.566 178 G HA2 0.678 4.634 3.960 -0.007 0.000 0.311 178 G HA3 0.678 4.634 3.960 -0.007 0.000 0.311 178 G C -0.862 174.062 174.900 0.038 0.000 1.322 178 G CA -0.620 44.486 45.100 0.011 0.000 0.969 178 G HN 0.714 nan 8.290 nan 0.000 0.490 179 I N -0.254 120.351 120.570 0.058 0.000 3.074 179 I HA 0.780 4.946 4.170 -0.007 0.000 0.310 179 I C -1.007 175.301 176.117 0.318 0.000 1.153 179 I CA -1.262 60.130 61.300 0.153 0.000 0.993 179 I CB 2.939 41.002 38.000 0.105 0.000 1.237 179 I HN 0.677 nan 8.210 nan 0.000 0.443 180 H N 1.677 120.900 119.070 0.256 0.000 2.985 180 H HA 0.624 5.176 4.556 -0.007 0.000 0.360 180 H C -2.080 173.465 175.328 0.362 0.000 1.221 180 H CA -0.756 55.496 56.048 0.340 0.000 1.121 180 H CB 2.180 32.062 29.762 0.201 0.000 1.854 180 H HN 0.815 nan 8.280 nan 0.000 0.551 181 N N -0.415 118.246 118.700 -0.064 0.000 2.902 181 N HA 0.298 5.034 4.740 -0.007 0.000 0.268 181 N C -1.206 174.233 175.510 -0.117 0.000 1.450 181 N CA 0.068 52.971 53.050 -0.245 0.000 0.819 181 N CB 2.785 41.270 38.487 -0.004 0.000 1.540 181 N HN 0.897 nan 8.380 nan 0.000 0.545 182 T N -2.188 112.347 114.554 -0.032 0.000 2.885 182 T HA 0.414 4.760 4.350 -0.007 0.000 0.285 182 T C 1.395 176.035 174.700 -0.100 0.000 1.019 182 T CA -0.633 61.462 62.100 -0.009 0.000 1.010 182 T CB 1.176 70.075 68.868 0.052 0.000 1.022 182 T HN 0.072 nan 8.240 nan 0.000 0.466 183 V N 2.293 122.143 119.914 -0.106 0.000 2.332 183 V HA -0.150 3.966 4.120 -0.007 0.000 0.248 183 V C 3.082 179.068 176.094 -0.180 0.000 1.055 183 V CA 2.559 64.767 62.300 -0.152 0.000 1.038 183 V CB -1.496 30.261 31.823 -0.110 0.000 0.651 183 V HN 1.086 nan 8.190 nan 0.000 0.450 184 A N -0.831 121.898 122.820 -0.151 0.000 1.877 184 A HA -0.249 4.067 4.320 -0.007 0.000 0.216 184 A C 2.562 179.976 177.584 -0.282 0.000 1.186 184 A CA 2.315 54.209 52.037 -0.239 0.000 0.620 184 A CB -0.905 18.040 19.000 -0.093 0.000 0.822 184 A HN 0.474 nan 8.150 nan 0.000 0.443 185 S N -0.390 115.258 115.700 -0.087 0.000 2.359 185 S HA -0.148 4.318 4.470 -0.007 0.000 0.224 185 S C 1.904 176.490 174.600 -0.022 0.000 1.035 185 S CA 1.565 59.786 58.200 0.035 0.000 1.018 185 S CB -0.574 62.661 63.200 0.058 0.000 0.876 185 S HN 0.477 nan 8.310 nan 0.000 0.448 186 I N 1.161 121.652 120.570 -0.133 0.000 2.208 186 I HA -0.117 4.049 4.170 -0.007 0.000 0.245 186 I C 2.710 178.680 176.117 -0.246 0.000 1.097 186 I CA 1.194 62.359 61.300 -0.225 0.000 1.363 186 I CB -0.951 36.807 38.000 -0.404 0.000 1.051 186 I HN 0.434 nan 8.210 nan 0.000 0.413 187 G N 0.203 108.819 108.800 -0.307 0.000 2.440 187 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.218 187 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.218 187 G C 1.499 176.191 174.900 -0.346 0.000 1.154 187 G CA 0.743 45.624 45.100 -0.365 0.000 0.767 187 G HN 0.372 nan 8.290 nan 0.000 0.552 188 H N -0.645 118.304 119.070 -0.201 0.000 2.423 188 H HA -0.033 4.519 4.556 -0.007 0.000 0.297 188 H C 2.171 177.388 175.328 -0.186 0.000 1.075 188 H CA 1.001 56.930 56.048 -0.198 0.000 1.342 188 H CB -0.521 29.109 29.762 -0.221 0.000 1.395 188 H HN 0.383 nan 8.280 nan 0.000 0.530 189 F N 1.744 121.529 119.950 -0.276 0.000 2.102 189 F HA -0.119 4.403 4.527 -0.008 0.000 0.298 189 F C 2.488 177.956 175.800 -0.552 0.000 1.105 189 F CA 1.197 58.971 58.000 -0.377 0.000 1.239 189 F CB -0.783 37.860 39.000 -0.595 0.000 0.991 189 F HN 0.092 nan 8.300 nan 0.000 0.474 190 A N 1.096 123.235 122.820 -1.134 0.000 1.883 190 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 190 A C 2.441 179.242 177.584 -1.305 0.000 1.186 190 A CA 1.821 52.641 52.037 -2.027 0.000 0.624 190 A CB -0.829 17.003 19.000 -1.946 0.000 0.822 190 A HN 0.462 nan 8.150 nan 0.000 0.444 191 R N -0.672 119.473 120.500 -0.592 0.000 2.083 191 R HA -0.142 4.194 4.340 -0.007 0.000 0.237 191 R C 2.508 178.707 176.300 -0.168 0.000 1.137 191 R CA 1.327 57.295 56.100 -0.219 0.000 0.951 191 R CB -0.543 29.769 30.300 0.020 0.000 0.851 191 R HN 0.534 nan 8.270 nan 0.000 0.434 192 A N 0.658 123.410 122.820 -0.113 0.000 1.902 192 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 192 A C 2.479 180.186 177.584 0.204 0.000 1.181 192 A CA 1.515 53.615 52.037 0.105 0.000 0.623 192 A CB -0.818 18.289 19.000 0.177 0.000 0.818 192 A HN 0.452 nan 8.150 nan 0.000 0.443 193 C N -1.537 117.723 119.300 -0.068 0.000 2.432 193 C HA -0.073 4.383 4.460 -0.007 0.000 0.277 193 C C 2.440 177.471 174.990 0.067 0.000 1.249 193 C CA 0.847 59.861 59.018 -0.006 0.000 1.725 193 C CB -1.668 25.854 27.740 -0.364 0.000 2.028 193 C HN 0.624 nan 8.230 nan 0.000 0.477 194 F N 1.311 121.169 119.950 -0.154 0.000 2.134 194 F HA -0.075 4.447 4.527 -0.007 0.000 0.299 194 F C 2.475 178.274 175.800 -0.002 0.000 1.097 194 F CA 1.052 58.947 58.000 -0.174 0.000 1.264 194 F CB -1.189 37.142 39.000 -1.115 0.000 1.001 194 F HN 0.263 nan 8.300 nan 0.000 0.479 195 E N -0.727 119.548 120.200 0.124 0.000 2.077 195 E HA -0.252 4.093 4.350 -0.007 0.000 0.193 195 E C 2.189 178.864 176.600 0.125 0.000 0.989 195 E CA 1.231 57.742 56.400 0.185 0.000 0.800 195 E CB -0.970 28.835 29.700 0.174 0.000 0.746 195 E HN 0.499 nan 8.360 nan 0.000 0.452 196 Y N 1.815 122.113 120.300 -0.004 0.000 2.145 196 Y HA -0.225 4.321 4.550 -0.006 0.000 0.286 196 Y C 2.658 178.524 175.900 -0.058 0.000 1.145 196 Y CA 1.867 59.876 58.100 -0.151 0.000 1.148 196 Y CB -0.255 37.963 38.460 -0.403 0.000 0.981 196 Y HN -0.082 nan 8.280 nan 0.000 0.507 197 S N 0.374 116.228 115.700 0.257 0.000 2.359 197 S HA -0.224 4.242 4.470 -0.007 0.000 0.224 197 S C 2.049 176.589 174.600 -0.100 0.000 1.035 197 S CA 1.710 60.000 58.200 0.150 0.000 1.018 197 S CB -0.623 62.776 63.200 0.332 0.000 0.876 197 S HN 0.442 nan 8.310 nan 0.000 0.448 198 L N 0.854 122.027 121.223 -0.084 0.000 2.027 198 L HA -0.161 4.175 4.340 -0.007 0.000 0.206 198 L C 2.385 179.190 176.870 -0.108 0.000 1.074 198 L CA 1.633 56.399 54.840 -0.124 0.000 0.745 198 L CB -0.559 41.532 42.059 0.054 0.000 0.898 198 L HN 0.286 nan 8.230 nan 0.000 0.433 199 D N -0.825 119.506 120.400 -0.115 0.000 2.123 199 D HA -0.227 4.409 4.640 -0.007 0.000 0.196 199 D C 2.065 178.240 176.300 -0.209 0.000 0.992 199 D CA 1.266 55.167 54.000 -0.164 0.000 0.833 199 D CB 0.199 40.867 40.800 -0.221 0.000 0.954 199 D HN 0.189 nan 8.370 nan 0.000 0.455 200 Q N -0.394 119.240 119.800 -0.277 0.000 2.356 200 Q HA 0.068 4.404 4.340 -0.007 0.000 0.205 200 Q C 0.075 175.993 176.000 -0.136 0.000 0.901 200 Q CA 0.182 55.843 55.803 -0.238 0.000 0.938 200 Q CB 0.669 29.204 28.738 -0.337 0.000 1.081 200 Q HN 0.218 nan 8.270 nan 0.000 0.517 201 K N 0.812 121.133 120.400 -0.131 0.000 3.244 201 K HA -0.171 4.145 4.320 -0.007 0.000 0.270 201 K C -0.076 176.480 176.600 -0.075 0.000 1.016 201 K CA 0.556 56.777 56.287 -0.110 0.000 0.754 201 K CB -2.494 29.957 32.500 -0.081 0.000 1.326 201 K HN 0.493 nan 8.250 nan 0.000 0.465 202 I N -2.923 117.610 120.570 -0.061 0.000 2.785 202 I HA 0.471 4.637 4.170 -0.007 0.000 0.302 202 I C 0.063 176.211 176.117 0.052 0.000 1.069 202 I CA -1.164 60.139 61.300 0.005 0.000 1.045 202 I CB 1.847 39.871 38.000 0.041 0.000 1.236 202 I HN -0.244 nan 8.210 nan 0.000 0.429 203 D N 2.609 123.082 120.400 0.121 0.000 2.382 203 D HA 0.141 4.777 4.640 -0.007 0.000 0.240 203 D C -0.690 175.853 176.300 0.405 0.000 1.146 203 D CA -0.006 54.170 54.000 0.293 0.000 0.897 203 D CB 1.417 42.419 40.800 0.336 0.000 1.197 203 D HN 0.624 nan 8.370 nan 0.000 0.432 204 C N 3.119 122.828 119.300 0.682 0.000 2.322 204 C HA 0.521 4.977 4.460 -0.007 0.000 0.324 204 C C -1.183 174.384 174.990 0.962 0.000 1.284 204 C CA -0.677 58.799 59.018 0.763 0.000 1.606 204 C CB -0.738 27.546 27.740 0.907 0.000 2.251 204 C HN 0.432 nan 8.230 nan 0.000 0.502 205 W N 5.422 127.008 121.300 0.477 0.000 2.529 205 W HA 0.609 5.264 4.660 -0.008 0.000 0.321 205 W C -0.439 176.360 176.519 0.467 0.000 1.047 205 W CA -0.945 56.625 57.345 0.375 0.000 1.216 205 W CB 0.931 30.532 29.460 0.235 0.000 1.357 205 W HN 0.674 nan 8.180 nan 0.000 0.489 206 F N 1.870 122.007 119.950 0.311 0.000 2.576 206 F HA 0.849 5.375 4.527 -0.003 0.000 0.313 206 F C -0.761 174.923 175.800 -0.195 0.000 1.078 206 F CA -0.936 57.159 58.000 0.159 0.000 0.921 206 F CB 1.568 40.600 39.000 0.054 0.000 1.232 206 F HN 0.405 nan 8.300 nan 0.000 0.459 207 A N 2.632 124.899 122.820 -0.922 0.000 2.566 207 A HA 0.694 5.010 4.320 -0.007 0.000 0.297 207 A C -0.891 176.165 177.584 -0.880 0.000 1.059 207 A CA -0.004 51.434 52.037 -0.998 0.000 0.691 207 A CB 1.558 20.245 19.000 -0.522 0.000 1.282 207 A HN 1.000 nan 8.150 nan 0.000 0.401 208 T N -1.451 112.737 114.554 -0.610 0.000 2.626 208 T HA 0.700 5.046 4.350 -0.007 0.000 0.279 208 T C -0.417 174.193 174.700 -0.149 0.000 0.983 208 T CA -0.446 61.474 62.100 -0.300 0.000 1.059 208 T CB 1.374 70.140 68.868 -0.170 0.000 1.396 208 T HN 0.573 nan 8.240 nan 0.000 0.519 209 K N 0.995 121.363 120.400 -0.054 0.000 3.082 209 K HA 0.307 4.623 4.320 -0.007 0.000 0.203 209 K C 0.517 177.137 176.600 0.034 0.000 1.177 209 K CA -0.114 56.161 56.287 -0.020 0.000 1.041 209 K CB -0.583 31.904 32.500 -0.022 0.000 1.312 209 K HN 0.708 nan 8.250 nan 0.000 0.526 210 D N -1.658 118.785 120.400 0.072 0.000 2.309 210 D HA -0.202 4.434 4.640 -0.007 0.000 0.212 210 D C 1.203 177.546 176.300 0.072 0.000 0.968 210 D CA 1.627 55.689 54.000 0.102 0.000 0.882 210 D CB 0.106 40.988 40.800 0.138 0.000 0.918 210 D HN 0.383 nan 8.370 nan 0.000 0.503 211 T N -1.832 112.751 114.554 0.049 0.000 2.951 211 T HA -0.043 4.303 4.350 -0.007 0.000 0.268 211 T C 1.740 176.458 174.700 0.029 0.000 1.073 211 T CA 0.475 62.595 62.100 0.033 0.000 1.134 211 T CB -0.099 68.780 68.868 0.017 0.000 0.884 211 T HN 0.114 nan 8.240 nan 0.000 0.479 212 I N 0.591 121.178 120.570 0.028 0.000 2.810 212 I HA 0.232 4.398 4.170 -0.007 0.000 0.262 212 I C 1.353 177.493 176.117 0.037 0.000 1.131 212 I CA 0.341 61.654 61.300 0.022 0.000 1.453 212 I CB -0.613 37.391 38.000 0.006 0.000 1.161 212 I HN 0.264 nan 8.210 nan 0.000 0.444 213 S N 1.946 117.682 115.700 0.060 0.000 2.543 213 S HA 0.239 4.705 4.470 -0.007 0.000 0.299 213 S C 0.908 175.584 174.600 0.126 0.000 1.125 213 S CA -0.472 57.787 58.200 0.099 0.000 1.098 213 S CB 0.031 63.306 63.200 0.126 0.000 1.063 213 S HN 0.149 nan 8.310 nan 0.000 0.493 214 K N 2.510 122.972 120.400 0.104 0.000 2.426 214 K HA 0.142 4.458 4.320 -0.007 0.000 0.193 214 K C 1.413 178.075 176.600 0.105 0.000 1.028 214 K CA 0.477 56.819 56.287 0.091 0.000 1.047 214 K CB 0.316 32.855 32.500 0.064 0.000 0.821 214 K HN 0.618 nan 8.250 nan 0.000 0.513 215 Q N -1.719 118.166 119.800 0.142 0.000 2.471 215 Q HA 0.050 4.386 4.340 -0.007 0.000 0.259 215 Q C 1.093 177.212 176.000 0.198 0.000 0.850 215 Q CA 0.065 55.955 55.803 0.144 0.000 0.981 215 Q CB 0.139 28.955 28.738 0.131 0.000 1.180 215 Q HN 0.183 nan 8.270 nan 0.000 0.571 216 Y N 2.224 122.609 120.300 0.142 0.000 2.159 216 Y HA -0.130 4.416 4.550 -0.007 0.000 0.285 216 Y C 1.642 177.747 175.900 0.341 0.000 1.106 216 Y CA 1.822 60.049 58.100 0.212 0.000 1.095 216 Y CB 0.092 38.663 38.460 0.185 0.000 1.015 216 Y HN -0.003 nan 8.280 nan 0.000 0.491 217 D N -0.158 120.543 120.400 0.503 0.000 2.149 217 D HA -0.199 4.437 4.640 -0.007 0.000 0.198 217 D C 2.021 178.525 176.300 0.339 0.000 0.990 217 D CA 1.439 55.682 54.000 0.404 0.000 0.839 217 D CB -0.442 40.489 40.800 0.217 0.000 0.948 217 D HN 0.341 nan 8.370 nan 0.000 0.460 218 Q N 0.578 120.517 119.800 0.232 0.000 2.135 218 Q HA -0.189 4.147 4.340 -0.007 0.000 0.204 218 Q C 1.974 178.063 176.000 0.147 0.000 0.981 218 Q CA 1.497 57.391 55.803 0.151 0.000 0.856 218 Q CB -0.070 28.732 28.738 0.108 0.000 0.902 218 Q HN -0.034 nan 8.270 nan 0.000 0.425 219 R N -0.639 119.950 120.500 0.148 0.000 2.081 219 R HA -0.065 4.271 4.340 -0.007 0.000 0.235 219 R C 1.808 178.154 176.300 0.077 0.000 1.131 219 R CA 1.588 57.717 56.100 0.047 0.000 0.960 219 R CB -0.875 29.379 30.300 -0.077 0.000 0.856 219 R HN 0.378 nan 8.270 nan 0.000 0.436 220 F N 0.926 120.962 119.950 0.143 0.000 2.095 220 F HA -0.150 4.374 4.527 -0.004 0.000 0.298 220 F C 2.379 178.382 175.800 0.338 0.000 1.104 220 F CA 2.006 60.190 58.000 0.307 0.000 1.232 220 F CB -0.534 38.751 39.000 0.475 0.000 0.987 220 F HN 0.084 nan 8.300 nan 0.000 0.475 221 K N 0.894 121.524 120.400 0.384 0.000 2.009 221 K HA -0.213 4.103 4.320 -0.007 0.000 0.210 221 K C 2.076 178.722 176.600 0.075 0.000 1.049 221 K CA 1.949 58.257 56.287 0.036 0.000 0.929 221 K CB -0.485 31.836 32.500 -0.298 0.000 0.714 221 K HN 0.244 nan 8.250 nan 0.000 0.440 222 I N 0.905 121.522 120.570 0.078 0.000 2.226 222 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 222 I C 2.307 178.481 176.117 0.095 0.000 1.100 222 I CA 1.170 62.508 61.300 0.063 0.000 1.374 222 I CB -0.180 37.842 38.000 0.037 0.000 1.057 222 I HN 0.226 nan 8.210 nan 0.000 0.413 223 I N -0.207 120.429 120.570 0.111 0.000 2.252 223 I HA -0.292 3.874 4.170 -0.007 0.000 0.245 223 I C 2.361 178.533 176.117 0.092 0.000 1.102 223 I CA 1.475 62.809 61.300 0.057 0.000 1.385 223 I CB -0.314 37.670 38.000 -0.026 0.000 1.064 223 I HN 0.053 nan 8.210 nan 0.000 0.414 224 F N 1.141 121.085 119.950 -0.009 0.000 2.095 224 F HA -0.251 4.273 4.527 -0.004 0.000 0.298 224 F C 2.622 178.514 175.800 0.153 0.000 1.104 224 F CA 1.858 59.862 58.000 0.007 0.000 1.232 224 F CB -0.549 38.459 39.000 0.013 0.000 0.987 224 F HN 0.100 nan 8.300 nan 0.000 0.475 225 E N 0.059 120.465 120.200 0.343 0.000 2.051 225 E HA -0.215 4.131 4.350 -0.007 0.000 0.192 225 E C 2.076 178.795 176.600 0.199 0.000 0.991 225 E CA 1.541 58.115 56.400 0.289 0.000 0.799 225 E CB -0.049 29.751 29.700 0.168 0.000 0.748 225 E HN 0.489 nan 8.360 nan 0.000 0.449 226 E N 0.262 120.536 120.200 0.123 0.000 2.046 226 E HA -0.157 4.189 4.350 -0.007 0.000 0.190 226 E C 2.279 178.903 176.600 0.040 0.000 0.982 226 E CA 1.010 57.446 56.400 0.061 0.000 0.800 226 E CB -0.085 29.631 29.700 0.027 0.000 0.756 226 E HN 0.332 nan 8.360 nan 0.000 0.449 227 I N 0.704 121.305 120.570 0.052 0.000 2.208 227 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 227 I C 2.331 178.492 176.117 0.075 0.000 1.097 227 I CA 1.083 62.426 61.300 0.071 0.000 1.363 227 I CB -0.235 37.805 38.000 0.066 0.000 1.051 227 I HN 0.075 nan 8.210 nan 0.000 0.413 228 F N 1.623 121.496 119.950 -0.129 0.000 2.051 228 F HA -0.257 4.267 4.527 -0.005 0.000 0.296 228 F C 2.529 178.187 175.800 -0.236 0.000 1.122 228 F CA 1.602 59.318 58.000 -0.473 0.000 1.201 228 F CB -0.560 38.052 39.000 -0.646 0.000 0.978 228 F HN 0.014 nan 8.300 nan 0.000 0.472 229 A N -0.176 122.617 122.820 -0.045 0.000 1.892 229 A HA -0.284 4.032 4.320 -0.007 0.000 0.218 229 A C 2.081 179.555 177.584 -0.183 0.000 1.188 229 A CA 2.207 54.191 52.037 -0.087 0.000 0.631 229 A CB -0.917 18.100 19.000 0.028 0.000 0.822 229 A HN 0.653 nan 8.150 nan 0.000 0.447 230 Q N -1.461 118.249 119.800 -0.149 0.000 2.354 230 Q HA -0.006 4.330 4.340 -0.007 0.000 0.203 230 Q C 1.254 177.118 176.000 -0.226 0.000 0.933 230 Q CA 1.255 56.969 55.803 -0.148 0.000 0.901 230 Q CB 0.167 28.849 28.738 -0.094 0.000 1.007 230 Q HN 0.813 nan 8.270 nan 0.000 0.495 231 E N -1.908 118.101 120.200 -0.318 0.000 2.500 231 E HA 0.074 4.420 4.350 -0.007 0.000 0.217 231 E C 0.239 176.321 176.600 -0.865 0.000 0.848 231 E CA 0.212 56.299 56.400 -0.521 0.000 1.217 231 E CB 0.662 30.066 29.700 -0.493 0.000 1.217 231 E HN 0.228 nan 8.360 nan 0.000 0.573 232 Y N 0.383 120.338 120.300 -0.575 0.000 2.425 232 Y HA 0.228 4.774 4.550 -0.006 0.000 0.261 232 Y C 1.909 177.279 175.900 -0.884 0.000 1.084 232 Y CA -0.277 57.409 58.100 -0.690 0.000 1.248 232 Y CB 0.593 38.468 38.460 -0.975 0.000 1.270 232 Y HN -0.179 nan 8.280 nan 0.000 0.524 233 K N 1.314 121.099 120.400 -1.026 0.000 2.034 233 K HA -0.279 4.037 4.320 -0.007 0.000 0.214 233 K C 1.268 177.743 176.600 -0.208 0.000 1.051 233 K CA 2.610 58.421 56.287 -0.794 0.000 0.931 233 K CB 0.080 32.300 32.500 -0.465 0.000 0.715 233 K HN 0.249 nan 8.250 nan 0.000 0.446 234 E N 0.415 120.516 120.200 -0.164 0.000 2.072 234 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 234 E C 1.945 178.560 176.600 0.025 0.000 0.985 234 E CA 1.361 57.733 56.400 -0.047 0.000 0.801 234 E CB 0.049 29.707 29.700 -0.071 0.000 0.750 234 E HN 0.275 nan 8.360 nan 0.000 0.452 235 K N -0.254 120.165 120.400 0.032 0.000 2.063 235 K HA -0.136 4.180 4.320 -0.007 0.000 0.208 235 K C 1.887 178.624 176.600 0.228 0.000 1.048 235 K CA 1.172 57.531 56.287 0.120 0.000 0.928 235 K CB -0.245 32.349 32.500 0.156 0.000 0.713 235 K HN 0.046 nan 8.250 nan 0.000 0.442 236 F N 0.960 120.945 119.950 0.058 0.000 2.102 236 F HA -0.177 4.346 4.527 -0.007 0.000 0.298 236 F C 2.490 178.366 175.800 0.126 0.000 1.105 236 F CA 1.323 59.416 58.000 0.155 0.000 1.239 236 F CB -0.798 38.396 39.000 0.323 0.000 0.991 236 F HN 0.026 nan 8.300 nan 0.000 0.474 237 A N -0.309 122.679 122.820 0.279 0.000 1.933 237 A HA -0.059 4.257 4.320 -0.007 0.000 0.218 237 A C 2.380 180.026 177.584 0.103 0.000 1.175 237 A CA 1.722 53.865 52.037 0.176 0.000 0.628 237 A CB -1.302 17.779 19.000 0.135 0.000 0.814 237 A HN 0.314 nan 8.150 nan 0.000 0.444 238 A N -0.434 122.435 122.820 0.082 0.000 1.969 238 A HA 0.253 4.569 4.320 -0.007 0.000 0.218 238 A C 2.260 179.863 177.584 0.032 0.000 1.169 238 A CA 1.710 53.775 52.037 0.046 0.000 0.635 238 A CB -0.657 18.363 19.000 0.033 0.000 0.810 238 A HN 1.057 nan 8.150 nan 0.000 0.445 239 A N -1.644 121.193 122.820 0.028 0.000 2.251 239 A HA 0.419 4.735 4.320 -0.007 0.000 0.209 239 A C 1.701 179.278 177.584 -0.013 0.000 1.187 239 A CA 1.087 53.114 52.037 -0.016 0.000 0.823 239 A CB -0.928 18.027 19.000 -0.074 0.000 0.846 239 A HN 1.849 nan 8.150 nan 0.000 0.486 240 G N -0.064 108.753 108.800 0.028 0.000 2.221 240 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.265 240 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.265 240 G C 0.113 175.040 174.900 0.045 0.000 1.041 240 G CA 0.675 45.800 45.100 0.041 0.000 0.807 240 G HN 1.383 nan 8.290 nan 0.000 0.502 241 I N -4.456 116.143 120.570 0.049 0.000 3.067 241 I HA 0.980 5.146 4.170 -0.007 0.000 0.312 241 I C -0.258 176.055 176.117 0.326 0.000 1.073 241 I CA -1.568 59.773 61.300 0.068 0.000 1.016 241 I CB 2.008 39.898 38.000 -0.184 0.000 1.227 241 I HN 0.014 nan 8.210 nan 0.000 0.456 242 E N 0.994 121.455 120.200 0.436 0.000 2.343 242 E HA 0.354 4.700 4.350 -0.007 0.000 0.270 242 E C -2.018 174.981 176.600 0.665 0.000 0.895 242 E CA -0.789 55.938 56.400 0.544 0.000 0.767 242 E CB 2.869 32.753 29.700 0.307 0.000 1.248 242 E HN 0.564 nan 8.360 nan 0.000 0.440 243 Y N 2.268 122.664 120.300 0.159 0.000 2.328 243 Y HA 0.488 5.034 4.550 -0.006 0.000 0.337 243 Y C -1.748 174.191 175.900 0.065 0.000 1.008 243 Y CA -1.482 56.569 58.100 -0.082 0.000 1.129 243 Y CB 0.585 38.356 38.460 -1.147 0.000 1.185 243 Y HN 0.448 nan 8.280 nan 0.000 0.476 244 F N 8.746 128.412 119.950 -0.474 0.000 2.477 244 F HA 0.425 4.947 4.527 -0.009 0.000 0.335 244 F C -2.162 173.243 175.800 -0.659 0.000 1.130 244 F CA -1.412 56.244 58.000 -0.573 0.000 0.948 244 F CB 0.666 39.337 39.000 -0.549 0.000 1.154 244 F HN 0.501 nan 8.300 nan 0.000 0.439 245 Y N 5.185 124.793 120.300 -1.153 0.000 2.377 245 Y HA 0.639 5.185 4.550 -0.005 0.000 0.339 245 Y C -0.362 174.906 175.900 -1.053 0.000 1.011 245 Y CA -0.105 57.456 58.100 -0.898 0.000 1.093 245 Y CB 1.659 39.835 38.460 -0.474 0.000 1.201 245 Y HN 0.805 nan 8.280 nan 0.000 0.455 246 T N 4.683 118.213 114.554 -1.706 0.000 2.647 246 T HA 0.509 4.855 4.350 -0.007 0.000 0.295 246 T C -1.371 172.697 174.700 -1.053 0.000 1.126 246 T CA -0.760 60.644 62.100 -1.160 0.000 1.040 246 T CB 0.585 68.856 68.868 -0.996 0.000 1.472 246 T HN 0.622 nan 8.240 nan 0.000 0.500 247 L N 2.345 123.244 121.223 -0.539 0.000 2.418 247 L HA 0.421 4.757 4.340 -0.007 0.000 0.265 247 L C 1.627 178.320 176.870 -0.296 0.000 1.143 247 L CA -0.483 54.142 54.840 -0.359 0.000 0.809 247 L CB 0.529 42.480 42.059 -0.180 0.000 1.124 247 L HN 0.674 nan 8.230 nan 0.000 0.456 248 I N 1.640 122.082 120.570 -0.214 0.000 2.226 248 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 248 I C 2.172 178.272 176.117 -0.028 0.000 1.100 248 I CA 1.698 62.941 61.300 -0.096 0.000 1.374 248 I CB -0.393 37.573 38.000 -0.057 0.000 1.057 248 I HN 0.842 nan 8.210 nan 0.000 0.413 249 D N -0.416 119.958 120.400 -0.043 0.000 2.144 249 D HA -0.284 4.352 4.640 -0.007 0.000 0.199 249 D C 1.753 178.033 176.300 -0.033 0.000 0.984 249 D CA 1.668 55.656 54.000 -0.020 0.000 0.834 249 D CB -0.798 39.989 40.800 -0.022 0.000 0.955 249 D HN 0.507 nan 8.370 nan 0.000 0.465 250 D N 0.467 120.822 120.400 -0.076 0.000 2.123 250 D HA -0.131 4.504 4.640 -0.007 0.000 0.200 250 D C 2.157 178.409 176.300 -0.080 0.000 0.976 250 D CA 0.813 54.764 54.000 -0.082 0.000 0.831 250 D CB -0.086 40.641 40.800 -0.122 0.000 0.974 250 D HN 0.060 nan 8.370 nan 0.000 0.469 251 V N -0.351 119.493 119.914 -0.117 0.000 2.343 251 V HA -0.161 3.954 4.120 -0.007 0.000 0.247 251 V C 2.456 178.486 176.094 -0.107 0.000 1.051 251 V CA 1.556 63.786 62.300 -0.117 0.000 1.036 251 V CB -0.174 31.559 31.823 -0.149 0.000 0.654 251 V HN 0.222 nan 8.190 nan 0.000 0.451 252 V N -0.092 119.810 119.914 -0.019 0.000 2.515 252 V HA -0.151 3.965 4.120 -0.007 0.000 0.250 252 V C 2.554 178.666 176.094 0.030 0.000 1.058 252 V CA 2.093 64.412 62.300 0.031 0.000 1.064 252 V CB -0.314 31.605 31.823 0.160 0.000 0.675 252 V HN 0.609 nan 8.190 nan 0.000 0.461 253 A N -0.131 122.699 122.820 0.018 0.000 1.898 253 A HA -0.215 4.101 4.320 -0.007 0.000 0.216 253 A C 2.273 179.878 177.584 0.035 0.000 1.181 253 A CA 1.796 53.846 52.037 0.020 0.000 0.620 253 A CB -0.548 18.453 19.000 0.003 0.000 0.819 253 A HN 0.557 nan 8.150 nan 0.000 0.442 254 R N -1.252 119.272 120.500 0.039 0.000 2.096 254 R HA -0.062 4.274 4.340 -0.007 0.000 0.235 254 R C 2.035 178.423 176.300 0.147 0.000 1.127 254 R CA 1.457 57.615 56.100 0.098 0.000 0.968 254 R CB -0.297 30.083 30.300 0.133 0.000 0.861 254 R HN 0.396 nan 8.270 nan 0.000 0.440 255 M N -0.199 119.455 119.600 0.091 0.000 2.374 255 M HA -0.068 4.408 4.480 -0.007 0.000 0.264 255 M C 1.683 178.167 176.300 0.307 0.000 1.067 255 M CA 1.249 56.621 55.300 0.120 0.000 1.103 255 M CB -0.263 32.315 32.600 -0.037 0.000 1.402 255 M HN 0.143 nan 8.290 nan 0.000 0.444 256 M N -0.548 119.148 119.600 0.159 0.000 2.619 256 M HA -0.060 4.416 4.480 -0.007 0.000 0.251 256 M C 1.013 177.346 176.300 0.055 0.000 1.106 256 M CA 0.977 56.320 55.300 0.072 0.000 1.086 256 M CB -0.530 32.075 32.600 0.008 0.000 1.465 256 M HN 0.057 nan 8.290 nan 0.000 0.506 257 K N -1.167 119.303 120.400 0.116 0.000 2.481 257 K HA 0.197 4.513 4.320 -0.007 0.000 0.210 257 K C 0.696 177.379 176.600 0.139 0.000 1.161 257 K CA 0.130 56.472 56.287 0.091 0.000 1.023 257 K CB 0.569 33.102 32.500 0.055 0.000 0.971 257 K HN 0.139 nan 8.250 nan 0.000 0.577 258 T N 1.765 116.441 114.554 0.203 0.000 2.860 258 T HA 0.026 4.372 4.350 -0.007 0.000 0.299 258 T C 1.268 176.085 174.700 0.194 0.000 1.045 258 T CA 0.025 62.221 62.100 0.161 0.000 1.071 258 T CB 1.045 69.956 68.868 0.072 0.000 0.985 258 T HN 0.360 nan 8.240 nan 0.000 0.537 259 E N 1.752 122.012 120.200 0.101 0.000 2.435 259 E HA 0.374 4.720 4.350 -0.007 0.000 0.195 259 E C 1.084 177.700 176.600 0.027 0.000 1.029 259 E CA 0.068 56.531 56.400 0.104 0.000 0.865 259 E CB -0.237 29.503 29.700 0.067 0.000 0.833 259 E HN 0.941 nan 8.360 nan 0.000 0.510 260 G N 0.106 108.835 108.800 -0.119 0.000 2.587 260 G HA2 0.022 3.978 3.960 -0.007 0.000 0.212 260 G HA3 0.022 3.978 3.960 -0.007 0.000 0.212 260 G C 0.664 175.443 174.900 -0.201 0.000 1.327 260 G CA -0.096 44.840 45.100 -0.273 0.000 0.898 260 G HN 1.054 nan 8.290 nan 0.000 0.551 261 G N -1.794 106.897 108.800 -0.181 0.000 2.141 261 G HA2 0.208 4.164 3.960 -0.007 0.000 0.231 261 G HA3 0.208 4.164 3.960 -0.007 0.000 0.231 261 G C 0.425 175.246 174.900 -0.132 0.000 0.984 261 G CA 1.599 46.629 45.100 -0.118 0.000 0.660 261 G HN 2.400 nan 8.290 nan 0.000 0.525 262 M N -0.659 118.801 119.600 -0.232 0.000 2.777 262 M HA 0.918 5.394 4.480 -0.007 0.000 0.307 262 M C -0.667 175.589 176.300 -0.073 0.000 1.228 262 M CA -1.985 53.185 55.300 -0.217 0.000 0.871 262 M CB 1.376 33.606 32.600 -0.616 0.000 1.721 262 M HN 0.448 nan 8.290 nan 0.000 0.487 263 L N 2.716 123.986 121.223 0.078 0.000 2.260 263 L HA 0.426 4.762 4.340 -0.007 0.000 0.289 263 L C -1.599 175.452 176.870 0.301 0.000 1.057 263 L CA 0.279 55.243 54.840 0.206 0.000 0.811 263 L CB 0.688 42.934 42.059 0.312 0.000 1.184 263 L HN 0.722 nan 8.230 nan 0.000 0.429 264 W N 7.159 128.501 121.300 0.071 0.000 2.289 264 W HA 0.645 5.299 4.660 -0.010 0.000 0.342 264 W C -0.410 176.232 176.519 0.206 0.000 0.958 264 W CA -1.683 55.749 57.345 0.144 0.000 1.492 264 W CB 0.413 29.906 29.460 0.054 0.000 1.336 264 W HN 0.780 nan 8.180 nan 0.000 0.371 265 A N 4.791 127.946 122.820 0.557 0.000 2.450 265 A HA 0.524 4.840 4.320 -0.007 0.000 0.255 265 A C -0.571 177.315 177.584 0.503 0.000 1.096 265 A CA 0.161 52.451 52.037 0.422 0.000 0.778 265 A CB 0.043 19.193 19.000 0.251 0.000 1.031 265 A HN 0.593 nan 8.150 nan 0.000 0.494 266 C N 2.454 121.979 119.300 0.376 0.000 2.698 266 C HA 0.456 4.912 4.460 -0.007 0.000 0.309 266 C C 0.468 175.606 174.990 0.246 0.000 1.186 266 C CA -1.001 58.134 59.018 0.195 0.000 1.474 266 C CB 1.602 29.181 27.740 -0.269 0.000 2.020 266 C HN 0.999 nan 8.230 nan 0.000 0.474 267 K N 1.593 122.122 120.400 0.215 0.000 2.397 267 K HA -0.015 4.301 4.320 -0.007 0.000 0.265 267 K C 1.258 177.833 176.600 -0.043 0.000 0.982 267 K CA -0.001 56.302 56.287 0.026 0.000 0.931 267 K CB 0.422 32.851 32.500 -0.118 0.000 0.943 267 K HN 0.631 nan 8.250 nan 0.000 0.501 268 N N 1.196 119.870 118.700 -0.043 0.000 2.011 268 N HA -0.271 4.465 4.740 -0.007 0.000 0.199 268 N C 1.681 177.229 175.510 0.064 0.000 1.047 268 N CA 1.849 54.839 53.050 -0.100 0.000 0.863 268 N CB -0.396 38.031 38.487 -0.101 0.000 1.056 268 N HN 0.596 nan 8.380 nan 0.000 0.427 269 Y N 1.782 122.204 120.300 0.203 0.000 2.097 269 Y HA -0.190 4.353 4.550 -0.010 0.000 0.282 269 Y C 2.045 177.965 175.900 0.032 0.000 1.152 269 Y CA 2.143 60.386 58.100 0.237 0.000 1.136 269 Y CB -0.732 37.752 38.460 0.040 0.000 0.975 269 Y HN 0.119 nan 8.280 nan 0.000 0.498 270 D N -0.244 120.080 120.400 -0.127 0.000 2.116 270 D HA -0.213 4.423 4.640 -0.007 0.000 0.193 270 D C 2.359 178.445 176.300 -0.357 0.000 0.998 270 D CA 1.774 55.610 54.000 -0.273 0.000 0.836 270 D CB -1.006 39.710 40.800 -0.139 0.000 0.951 270 D HN 0.558 nan 8.370 nan 0.000 0.449 271 G N 0.596 109.222 108.800 -0.290 0.000 2.422 271 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.218 271 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.218 271 G C 1.433 176.172 174.900 -0.268 0.000 1.146 271 G CA 1.001 45.908 45.100 -0.322 0.000 0.769 271 G HN 0.193 nan 8.290 nan 0.000 0.547 272 D N 0.316 120.586 120.400 -0.216 0.000 2.104 272 D HA -0.114 4.522 4.640 -0.007 0.000 0.194 272 D C 2.663 178.867 176.300 -0.161 0.000 0.994 272 D CA 1.147 55.064 54.000 -0.139 0.000 0.830 272 D CB -0.339 40.472 40.800 0.018 0.000 0.959 272 D HN 0.181 nan 8.370 nan 0.000 0.452 273 V N 0.514 120.258 119.914 -0.283 0.000 2.283 273 V HA -0.177 3.939 4.120 -0.007 0.000 0.243 273 V C 2.537 178.531 176.094 -0.167 0.000 1.039 273 V CA 1.329 63.479 62.300 -0.250 0.000 1.016 273 V CB -0.368 31.204 31.823 -0.419 0.000 0.650 273 V HN 0.249 nan 8.190 nan 0.000 0.449 274 M N 0.829 120.284 119.600 -0.242 0.000 2.254 274 M HA -0.077 4.399 4.480 -0.007 0.000 0.265 274 M C 2.548 178.770 176.300 -0.130 0.000 1.066 274 M CA 1.986 57.158 55.300 -0.213 0.000 1.123 274 M CB -1.497 30.750 32.600 -0.588 0.000 1.388 274 M HN 0.633 nan 8.290 nan 0.000 0.425 275 S N 0.215 115.815 115.700 -0.167 0.000 2.382 275 S HA -0.155 4.311 4.470 -0.007 0.000 0.228 275 S C 1.501 176.112 174.600 0.020 0.000 1.027 275 S CA 1.460 59.618 58.200 -0.070 0.000 0.991 275 S CB -0.481 62.663 63.200 -0.094 0.000 0.823 275 S HN 0.329 nan 8.310 nan 0.000 0.469 276 D N 1.118 121.519 120.400 0.003 0.000 2.144 276 D HA 0.012 4.648 4.640 -0.007 0.000 0.200 276 D C 1.881 178.229 176.300 0.080 0.000 0.978 276 D CA 1.028 55.052 54.000 0.041 0.000 0.833 276 D CB -0.385 40.427 40.800 0.020 0.000 0.961 276 D HN 0.410 nan 8.370 nan 0.000 0.470 277 M N 0.100 119.751 119.600 0.085 0.000 2.086 277 M HA -0.161 4.315 4.480 -0.007 0.000 0.261 277 M C 1.889 178.335 176.300 0.243 0.000 1.067 277 M CA 1.124 56.507 55.300 0.139 0.000 1.116 277 M CB 0.104 32.796 32.600 0.154 0.000 1.348 277 M HN -0.114 nan 8.290 nan 0.000 0.407 278 V N 0.469 120.570 119.914 0.311 0.000 2.343 278 V HA -0.250 3.866 4.120 -0.007 0.000 0.247 278 V C 2.587 178.962 176.094 0.468 0.000 1.051 278 V CA 1.863 64.449 62.300 0.477 0.000 1.036 278 V CB -1.441 30.602 31.823 0.366 0.000 0.654 278 V HN 0.615 nan 8.190 nan 0.000 0.451 279 A N -0.582 122.411 122.820 0.288 0.000 1.858 279 A HA -0.253 4.063 4.320 -0.007 0.000 0.216 279 A C 2.572 180.290 177.584 0.223 0.000 1.190 279 A CA 2.352 54.531 52.037 0.236 0.000 0.617 279 A CB -0.947 18.138 19.000 0.142 0.000 0.827 279 A HN 0.470 nan 8.150 nan 0.000 0.443 280 S N -0.492 115.305 115.700 0.163 0.000 2.353 280 S HA -0.099 4.367 4.470 -0.007 0.000 0.222 280 S C 2.214 176.873 174.600 0.099 0.000 1.035 280 S CA 1.801 60.065 58.200 0.106 0.000 1.025 280 S CB -0.549 62.690 63.200 0.066 0.000 0.902 280 S HN 0.864 nan 8.310 nan 0.000 0.440 281 A N 0.177 123.061 122.820 0.106 0.000 1.902 281 A HA 0.015 4.331 4.320 -0.007 0.000 0.217 281 A C 1.886 179.473 177.584 0.004 0.000 1.181 281 A CA 1.525 53.542 52.037 -0.033 0.000 0.623 281 A CB -1.031 17.846 19.000 -0.206 0.000 0.818 281 A HN 0.604 nan 8.150 nan 0.000 0.443 282 F N -0.941 119.161 119.950 0.253 0.000 2.365 282 F HA 0.170 4.694 4.527 -0.006 0.000 0.300 282 F C 2.120 177.981 175.800 0.103 0.000 1.090 282 F CA 1.488 59.614 58.000 0.211 0.000 1.408 282 F CB 0.177 39.300 39.000 0.205 0.000 1.060 282 F HN 0.403 nan 8.300 nan 0.000 0.534 283 G N -2.199 106.728 108.800 0.213 0.000 3.819 283 G HA2 0.085 4.041 3.960 -0.007 0.000 0.210 283 G HA3 0.085 4.041 3.960 -0.007 0.000 0.210 283 G C -0.052 174.890 174.900 0.071 0.000 1.018 283 G CA 0.249 45.416 45.100 0.110 0.000 0.882 283 G HN 0.296 nan 8.290 nan 0.000 0.377 284 S N -0.927 114.822 115.700 0.082 0.000 2.543 284 S HA 0.527 4.993 4.470 -0.007 0.000 0.274 284 S C 0.104 174.733 174.600 0.049 0.000 1.149 284 S CA -0.397 57.825 58.200 0.037 0.000 0.866 284 S CB 1.154 64.352 63.200 -0.004 0.000 1.111 284 S HN 0.391 nan 8.310 nan 0.000 0.457 285 L N 3.241 124.482 121.223 0.030 0.000 2.275 285 L HA 0.258 4.594 4.340 -0.007 0.000 0.215 285 L C 2.551 179.466 176.870 0.075 0.000 1.119 285 L CA 2.104 56.982 54.840 0.064 0.000 0.790 285 L CB -0.812 41.291 42.059 0.073 0.000 0.919 285 L HN 0.872 nan 8.230 nan 0.000 0.443 286 A N -1.732 121.060 122.820 -0.045 0.000 2.206 286 A HA 0.023 4.339 4.320 -0.007 0.000 0.211 286 A C 1.382 178.981 177.584 0.025 0.000 1.158 286 A CA 0.637 52.647 52.037 -0.044 0.000 0.761 286 A CB -0.288 18.585 19.000 -0.213 0.000 0.801 286 A HN 0.217 nan 8.150 nan 0.000 0.473 287 M N -0.392 119.215 119.600 0.011 0.000 3.252 287 M HA 0.487 4.963 4.480 -0.007 0.000 0.252 287 M C -0.653 175.636 176.300 -0.019 0.000 1.162 287 M CA 0.321 55.604 55.300 -0.028 0.000 1.063 287 M CB -0.235 32.358 32.600 -0.012 0.000 1.238 287 M HN 0.350 nan 8.290 nan 0.000 0.564 288 M N 0.980 120.585 119.600 0.009 0.000 2.255 288 M HA 0.307 4.783 4.480 -0.007 0.000 0.275 288 M C -0.408 175.928 176.300 0.060 0.000 1.050 288 M CA -0.115 55.201 55.300 0.028 0.000 0.978 288 M CB 1.788 34.430 32.600 0.070 0.000 1.761 288 M HN 0.315 nan 8.290 nan 0.000 0.479 289 S N 2.327 118.067 115.700 0.066 0.000 2.632 289 S HA 0.847 5.313 4.470 -0.007 0.000 0.267 289 S C -0.203 174.479 174.600 0.137 0.000 1.276 289 S CA -0.540 57.752 58.200 0.152 0.000 0.998 289 S CB 1.513 64.852 63.200 0.230 0.000 0.953 289 S HN 0.835 nan 8.310 nan 0.000 0.547 290 S N 0.342 116.137 115.700 0.157 0.000 2.649 290 S HA 0.523 4.989 4.470 -0.007 0.000 0.274 290 S C -1.581 173.056 174.600 0.062 0.000 1.176 290 S CA -0.624 57.630 58.200 0.089 0.000 0.988 290 S CB 1.050 64.275 63.200 0.042 0.000 1.071 290 S HN 1.272 nan 8.310 nan 0.000 0.478 291 V N 6.491 126.414 119.914 0.015 0.000 2.525 291 V HA 0.664 4.780 4.120 -0.007 0.000 0.299 291 V C -1.029 175.026 176.094 -0.065 0.000 1.034 291 V CA -0.846 61.353 62.300 -0.168 0.000 0.863 291 V CB 1.591 33.193 31.823 -0.369 0.000 0.999 291 V HN 0.904 nan 8.190 nan 0.000 0.423 292 L N 8.070 129.224 121.223 -0.114 0.000 2.313 292 L HA 0.558 4.894 4.340 -0.007 0.000 0.282 292 L C -0.488 176.344 176.870 -0.064 0.000 1.092 292 L CA 0.559 55.349 54.840 -0.083 0.000 0.831 292 L CB 1.295 43.309 42.059 -0.077 0.000 1.159 292 L HN 0.509 nan 8.230 nan 0.000 0.442 293 V N 5.142 125.033 119.914 -0.038 0.000 2.313 293 V HA 0.374 4.490 4.120 -0.007 0.000 0.278 293 V C 0.316 176.277 176.094 -0.221 0.000 1.017 293 V CA -0.406 61.805 62.300 -0.149 0.000 0.823 293 V CB 1.008 32.934 31.823 0.173 0.000 1.010 293 V HN 0.878 nan 8.190 nan 0.000 0.443 294 S N 6.931 122.417 115.700 -0.357 0.000 2.562 294 S HA 0.422 4.888 4.470 -0.007 0.000 0.275 294 S C -0.962 173.335 174.600 -0.505 0.000 1.281 294 S CA -1.340 56.676 58.200 -0.308 0.000 1.045 294 S CB 1.459 64.574 63.200 -0.140 0.000 0.962 294 S HN 0.614 nan 8.310 nan 0.000 0.503 295 P HA -0.046 nan 4.420 nan 0.000 0.225 295 P C 0.161 176.901 177.300 -0.934 0.000 1.148 295 P CA 1.023 63.599 63.100 -0.873 0.000 0.779 295 P CB -0.139 30.705 31.700 -1.426 0.000 0.780 296 Y N -0.521 119.415 120.300 -0.606 0.000 2.490 296 Y HA 0.388 4.934 4.550 -0.007 0.000 0.281 296 Y C 1.984 177.343 175.900 -0.902 0.000 1.174 296 Y CA 0.420 58.086 58.100 -0.723 0.000 1.295 296 Y CB -0.582 37.453 38.460 -0.709 0.000 1.062 296 Y HN 0.092 nan 8.280 nan 0.000 0.522 297 G N -1.498 106.894 108.800 -0.680 0.000 2.179 297 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.220 297 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.220 297 G C -0.367 174.355 174.900 -0.297 0.000 0.990 297 G CA -0.436 44.422 45.100 -0.403 0.000 0.646 297 G HN 0.233 nan 8.290 nan 0.000 0.517 298 Y N -0.339 119.836 120.300 -0.208 0.000 2.376 298 Y HA 0.807 5.353 4.550 -0.007 0.000 0.325 298 Y C 0.273 175.911 175.900 -0.435 0.000 1.199 298 Y CA -2.125 55.901 58.100 -0.123 0.000 1.206 298 Y CB 0.702 39.144 38.460 -0.031 0.000 1.229 298 Y HN 0.034 nan 8.280 nan 0.000 0.480 299 F N 0.318 120.403 119.950 0.226 0.000 2.569 299 F HA 0.399 4.922 4.527 -0.007 0.000 0.312 299 F C -0.316 175.534 175.800 0.083 0.000 1.109 299 F CA -1.031 57.034 58.000 0.109 0.000 0.919 299 F CB 2.164 41.273 39.000 0.182 0.000 1.211 299 F HN 0.441 nan 8.300 nan 0.000 0.446 300 E N 3.220 123.481 120.200 0.102 0.000 2.244 300 E HA 0.289 4.635 4.350 -0.007 0.000 0.260 300 E C -1.945 174.620 176.600 -0.058 0.000 0.884 300 E CA -0.614 55.827 56.400 0.069 0.000 0.777 300 E CB 1.184 30.894 29.700 0.017 0.000 1.197 300 E HN 0.587 nan 8.360 nan 0.000 0.416 301 Y N 2.565 122.915 120.300 0.083 0.000 2.320 301 Y HA 0.254 4.800 4.550 -0.006 0.000 0.334 301 Y C 0.588 176.507 175.900 0.031 0.000 1.055 301 Y CA -0.426 57.718 58.100 0.072 0.000 1.143 301 Y CB 1.214 39.711 38.460 0.062 0.000 1.193 301 Y HN 0.480 nan 8.280 nan 0.000 0.477 302 E N 0.976 121.263 120.200 0.144 0.000 2.416 302 E HA 0.858 5.204 4.350 -0.007 0.000 0.273 302 E C -1.619 175.028 176.600 0.079 0.000 0.935 302 E CA -1.565 54.880 56.400 0.075 0.000 0.784 302 E CB 1.823 31.518 29.700 -0.010 0.000 1.301 302 E HN 0.566 nan 8.360 nan 0.000 0.454 303 A N 1.231 124.061 122.820 0.017 0.000 2.391 303 A HA 0.570 4.886 4.320 -0.007 0.000 0.316 303 A C 0.111 177.524 177.584 -0.284 0.000 1.381 303 A CA -0.106 51.869 52.037 -0.105 0.000 0.998 303 A CB -0.159 18.767 19.000 -0.122 0.000 1.147 303 A HN 0.625 nan 8.150 nan 0.000 0.545 304 A N 4.019 126.755 122.820 -0.140 0.000 3.126 304 A HA 0.591 4.907 4.320 -0.007 0.000 0.268 304 A C 0.140 177.723 177.584 -0.002 0.000 1.605 304 A CA -0.129 51.858 52.037 -0.083 0.000 1.305 304 A CB -0.846 18.145 19.000 -0.014 0.000 1.160 304 A HN 1.251 nan 8.150 nan 0.000 0.609 305 H N -2.360 116.722 119.070 0.020 0.000 2.905 305 H HA 0.720 5.272 4.556 -0.007 0.000 0.280 305 H C 0.279 175.608 175.328 0.001 0.000 1.445 305 H CA -0.407 55.649 56.048 0.014 0.000 1.165 305 H CB 0.212 29.989 29.762 0.025 0.000 1.857 305 H HN 0.338 nan 8.280 nan 0.000 0.567 306 G N -1.241 107.721 108.800 0.270 0.000 2.616 306 G HA2 0.361 4.317 3.960 -0.007 0.000 0.268 306 G HA3 0.361 4.317 3.960 -0.007 0.000 0.268 306 G C 0.724 175.739 174.900 0.192 0.000 1.213 306 G CA -0.152 45.035 45.100 0.145 0.000 0.926 306 G HN 1.040 nan 8.290 nan 0.000 0.523 307 T N -3.279 111.320 114.554 0.074 0.000 3.081 307 T HA 0.168 4.514 4.350 -0.007 0.000 0.250 307 T C 0.733 175.462 174.700 0.049 0.000 1.100 307 T CA 0.552 62.678 62.100 0.043 0.000 1.038 307 T CB -0.151 68.699 68.868 -0.030 0.000 0.962 307 T HN 1.428 nan 8.240 nan 0.000 0.516 308 V N 1.188 121.119 119.914 0.028 0.000 6.356 308 V HA -0.297 3.819 4.120 -0.007 0.000 0.325 308 V C 1.543 177.680 176.094 0.072 0.000 0.504 308 V CA 0.904 63.189 62.300 -0.026 0.000 0.668 308 V CB -3.360 28.403 31.823 -0.101 0.000 0.306 308 V HN 0.720 nan 8.190 nan 0.000 0.878 309 Q N 1.540 121.379 119.800 0.066 0.000 2.062 309 Q HA -0.299 4.037 4.340 -0.007 0.000 0.209 309 Q C 2.234 178.287 176.000 0.089 0.000 0.996 309 Q CA 2.648 58.519 55.803 0.114 0.000 0.859 309 Q CB 0.010 28.741 28.738 -0.011 0.000 0.920 309 Q HN 0.853 nan 8.270 nan 0.000 0.415 310 R N -0.900 119.605 120.500 0.009 0.000 2.103 310 R HA -0.204 4.132 4.340 -0.007 0.000 0.242 310 R C 2.029 178.496 176.300 0.277 0.000 1.142 310 R CA 2.108 58.245 56.100 0.062 0.000 0.960 310 R CB -0.343 29.992 30.300 0.059 0.000 0.858 310 R HN 0.586 nan 8.270 nan 0.000 0.439 311 H N -1.896 117.264 119.070 0.150 0.000 2.395 311 H HA -0.154 4.398 4.556 -0.006 0.000 0.299 311 H C 1.801 177.308 175.328 0.299 0.000 1.070 311 H CA 1.079 57.239 56.048 0.187 0.000 1.356 311 H CB -0.041 29.811 29.762 0.151 0.000 1.401 311 H HN 0.268 nan 8.280 nan 0.000 0.524 312 Y N 1.097 121.597 120.300 0.333 0.000 2.145 312 Y HA -0.324 4.222 4.550 -0.007 0.000 0.286 312 Y C 1.874 178.021 175.900 0.412 0.000 1.145 312 Y CA 1.261 59.569 58.100 0.347 0.000 1.148 312 Y CB -0.712 37.951 38.460 0.338 0.000 0.981 312 Y HN 0.117 nan 8.280 nan 0.000 0.507 313 Y N 0.721 121.059 120.300 0.063 0.000 2.224 313 Y HA -0.258 4.289 4.550 -0.006 0.000 0.289 313 Y C 2.612 178.495 175.900 -0.029 0.000 1.146 313 Y CA 1.669 59.733 58.100 -0.061 0.000 1.182 313 Y CB -1.009 37.465 38.460 0.023 0.000 0.983 313 Y HN 0.282 nan 8.280 nan 0.000 0.524 314 Q N -1.394 118.538 119.800 0.219 0.000 2.050 314 Q HA -0.253 4.083 4.340 -0.007 0.000 0.202 314 Q C 2.083 178.134 176.000 0.084 0.000 0.980 314 Q CA 1.817 57.695 55.803 0.125 0.000 0.840 314 Q CB -0.423 28.383 28.738 0.114 0.000 0.898 314 Q HN 0.595 nan 8.270 nan 0.000 0.424 315 H N 0.588 119.691 119.070 0.055 0.000 2.352 315 H HA -0.106 4.446 4.556 -0.007 0.000 0.299 315 H C 1.717 177.029 175.328 -0.028 0.000 1.097 315 H CA 1.587 57.660 56.048 0.041 0.000 1.311 315 H CB -0.115 29.721 29.762 0.123 0.000 1.377 315 H HN 0.132 nan 8.280 nan 0.000 0.504 316 L N 0.059 121.190 121.223 -0.153 0.000 2.275 316 L HA -0.107 4.229 4.340 -0.007 0.000 0.215 316 L C 1.888 178.639 176.870 -0.199 0.000 1.119 316 L CA 1.170 55.866 54.840 -0.241 0.000 0.790 316 L CB -0.206 41.648 42.059 -0.341 0.000 0.919 316 L HN 0.256 nan 8.230 nan 0.000 0.443 317 K N 0.182 120.496 120.400 -0.144 0.000 2.458 317 K HA 0.129 4.445 4.320 -0.007 0.000 0.194 317 K C 1.139 177.681 176.600 -0.097 0.000 1.024 317 K CA 0.541 56.769 56.287 -0.098 0.000 1.108 317 K CB 0.220 32.690 32.500 -0.050 0.000 0.846 317 K HN 0.363 nan 8.250 nan 0.000 0.518 318 G N 2.137 110.846 108.800 -0.152 0.000 2.153 318 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.252 318 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.252 318 G C -0.465 174.391 174.900 -0.073 0.000 0.994 318 G CA 0.117 45.138 45.100 -0.133 0.000 0.698 318 G HN 0.430 nan 8.290 nan 0.000 0.521 319 E N 0.282 120.453 120.200 -0.048 0.000 2.231 319 E HA 0.539 4.885 4.350 -0.007 0.000 0.277 319 E C 0.558 177.175 176.600 0.028 0.000 0.999 319 E CA -0.988 55.409 56.400 -0.005 0.000 0.827 319 E CB 0.995 30.698 29.700 0.004 0.000 1.101 319 E HN 0.071 nan 8.360 nan 0.000 0.393 320 R N 1.231 121.749 120.500 0.030 0.000 2.582 320 R HA 0.256 4.592 4.340 -0.007 0.000 0.271 320 R C 0.235 176.538 176.300 0.004 0.000 1.078 320 R CA -0.106 56.026 56.100 0.053 0.000 1.127 320 R CB 0.973 31.303 30.300 0.050 0.000 1.038 320 R HN 0.721 nan 8.270 nan 0.000 0.500 321 T N -2.923 111.630 114.554 -0.001 0.000 2.930 321 T HA 0.270 4.616 4.350 -0.007 0.000 0.290 321 T C 0.703 175.324 174.700 -0.132 0.000 1.052 321 T CA -0.715 61.288 62.100 -0.163 0.000 1.017 321 T CB 1.529 70.303 68.868 -0.157 0.000 1.137 321 T HN 0.428 nan 8.240 nan 0.000 0.511 322 S N -0.051 115.491 115.700 -0.264 0.000 2.614 322 S HA 0.197 4.663 4.470 -0.007 0.000 0.230 322 S C 0.542 175.211 174.600 0.114 0.000 0.952 322 S CA -0.643 57.531 58.200 -0.044 0.000 0.949 322 S CB -0.915 62.276 63.200 -0.015 0.000 0.786 322 S HN 0.840 nan 8.310 nan 0.000 0.478 323 T N 4.271 118.957 114.554 0.219 0.000 2.905 323 T HA 0.053 4.399 4.350 -0.007 0.000 0.299 323 T C 0.028 174.784 174.700 0.092 0.000 1.024 323 T CA -0.014 62.256 62.100 0.284 0.000 1.151 323 T CB 0.040 69.110 68.868 0.336 0.000 0.987 323 T HN 0.377 nan 8.240 nan 0.000 0.535 324 N N 4.293 123.000 118.700 0.013 0.000 2.420 324 N HA 0.185 4.920 4.740 -0.007 0.000 0.249 324 N C -1.637 173.888 175.510 0.025 0.000 1.033 324 N CA -2.342 50.670 53.050 -0.063 0.000 0.944 324 N CB 1.292 39.711 38.487 -0.115 0.000 1.113 324 N HN 0.297 nan 8.380 nan 0.000 0.502 325 P HA 0.048 nan 4.420 nan 0.000 0.257 325 P C 1.060 178.540 177.300 0.301 0.000 1.325 325 P CA 0.017 63.267 63.100 0.250 0.000 0.850 325 P CB 0.581 32.467 31.700 0.310 0.000 1.324 326 V N 1.284 121.336 119.914 0.229 0.000 2.295 326 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 326 V C 2.800 179.065 176.094 0.284 0.000 1.049 326 V CA 2.371 64.827 62.300 0.260 0.000 1.024 326 V CB -1.495 30.395 31.823 0.112 0.000 0.648 326 V HN 0.157 nan 8.190 nan 0.000 0.447 327 A N -0.241 122.738 122.820 0.264 0.000 1.940 327 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 327 A C 2.210 180.025 177.584 0.386 0.000 1.176 327 A CA 1.865 54.092 52.037 0.317 0.000 0.631 327 A CB -0.540 18.699 19.000 0.398 0.000 0.814 327 A HN 0.527 nan 8.150 nan 0.000 0.446 328 L N -0.752 120.735 121.223 0.440 0.000 2.046 328 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 328 L C 2.493 179.659 176.870 0.493 0.000 1.077 328 L CA 1.335 56.478 54.840 0.505 0.000 0.747 328 L CB -0.587 41.800 42.059 0.547 0.000 0.896 328 L HN 0.370 nan 8.230 nan 0.000 0.432 329 I N -1.405 119.420 120.570 0.425 0.000 2.179 329 I HA -0.328 3.838 4.170 -0.007 0.000 0.242 329 I C 2.354 178.690 176.117 0.364 0.000 1.088 329 I CA 1.548 63.064 61.300 0.360 0.000 1.357 329 I CB -0.341 37.855 38.000 0.327 0.000 1.051 329 I HN 0.134 nan 8.210 nan 0.000 0.409 330 Y N 0.715 121.141 120.300 0.209 0.000 2.421 330 Y HA -0.105 4.441 4.550 -0.006 0.000 0.292 330 Y C 2.486 178.494 175.900 0.179 0.000 1.136 330 Y CA 0.808 59.010 58.100 0.170 0.000 1.255 330 Y CB -0.618 37.938 38.460 0.159 0.000 0.991 330 Y HN 0.119 nan 8.280 nan 0.000 0.552 331 A N -0.927 122.099 122.820 0.344 0.000 1.873 331 A HA -0.192 4.124 4.320 -0.007 0.000 0.215 331 A C 1.932 179.559 177.584 0.071 0.000 1.186 331 A CA 1.457 53.638 52.037 0.239 0.000 0.616 331 A CB -1.203 17.936 19.000 0.231 0.000 0.823 331 A HN 0.603 nan 8.150 nan 0.000 0.442 332 W N 0.712 122.030 121.300 0.030 0.000 2.355 332 W HA -0.174 4.482 4.660 -0.007 0.000 0.309 332 W C 3.001 179.451 176.519 -0.116 0.000 1.206 332 W CA 2.478 59.777 57.345 -0.077 0.000 1.284 332 W CB -0.670 28.702 29.460 -0.146 0.000 1.145 332 W HN 0.501 nan 8.180 nan 0.000 0.502 333 T N -2.953 111.672 114.554 0.117 0.000 2.788 333 T HA -0.081 4.265 4.350 -0.007 0.000 0.268 333 T C 1.995 176.595 174.700 -0.167 0.000 1.044 333 T CA 1.486 63.559 62.100 -0.045 0.000 1.139 333 T CB -1.211 67.540 68.868 -0.195 0.000 0.867 333 T HN 0.185 nan 8.240 nan 0.000 0.454 334 G N 1.300 109.967 108.800 -0.221 0.000 2.418 334 G HA2 0.066 4.022 3.960 -0.007 0.000 0.217 334 G HA3 0.066 4.022 3.960 -0.007 0.000 0.217 334 G C 1.926 176.116 174.900 -1.182 0.000 1.158 334 G CA 0.903 45.709 45.100 -0.490 0.000 0.771 334 G HN 0.756 nan 8.290 nan 0.000 0.545 335 A N 0.512 122.713 122.820 -1.033 0.000 1.873 335 A HA 0.153 4.469 4.320 -0.007 0.000 0.215 335 A C 2.447 179.830 177.584 -0.335 0.000 1.186 335 A CA 1.212 52.792 52.037 -0.762 0.000 0.616 335 A CB -0.429 18.384 19.000 -0.311 0.000 0.823 335 A HN 0.334 nan 8.150 nan 0.000 0.442 336 L N -0.985 120.136 121.223 -0.169 0.000 2.046 336 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 336 L C 2.776 179.595 176.870 -0.086 0.000 1.077 336 L CA 1.679 56.491 54.840 -0.046 0.000 0.747 336 L CB -0.480 41.618 42.059 0.065 0.000 0.896 336 L HN 0.463 nan 8.230 nan 0.000 0.432 337 R N 0.709 121.123 120.500 -0.143 0.000 2.083 337 R HA -0.252 4.084 4.340 -0.007 0.000 0.237 337 R C 2.377 178.588 176.300 -0.148 0.000 1.137 337 R CA 1.966 57.989 56.100 -0.129 0.000 0.951 337 R CB -0.071 30.147 30.300 -0.137 0.000 0.851 337 R HN 0.042 nan 8.270 nan 0.000 0.434 338 K N 0.608 120.867 120.400 -0.235 0.000 2.026 338 K HA -0.163 4.153 4.320 -0.007 0.000 0.208 338 K C 2.097 178.609 176.600 -0.147 0.000 1.048 338 K CA 1.656 57.803 56.287 -0.234 0.000 0.929 338 K CB -0.321 32.000 32.500 -0.299 0.000 0.713 338 K HN -0.006 nan 8.250 nan 0.000 0.439 339 R N 0.046 120.489 120.500 -0.094 0.000 2.103 339 R HA -0.059 4.276 4.340 -0.007 0.000 0.242 339 R C 2.215 178.507 176.300 -0.014 0.000 1.142 339 R CA 2.200 58.289 56.100 -0.018 0.000 0.960 339 R CB -1.257 29.046 30.300 0.006 0.000 0.858 339 R HN 0.402 nan 8.270 nan 0.000 0.439 340 G N -0.275 108.507 108.800 -0.030 0.000 2.422 340 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.218 340 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.218 340 G C 1.197 176.084 174.900 -0.021 0.000 1.146 340 G CA 0.824 45.913 45.100 -0.018 0.000 0.769 340 G HN 0.469 nan 8.290 nan 0.000 0.547 341 E N -0.033 120.142 120.200 -0.042 0.000 2.047 341 E HA -0.006 4.340 4.350 -0.007 0.000 0.191 341 E C 2.572 179.161 176.600 -0.019 0.000 0.987 341 E CA 0.528 56.904 56.400 -0.040 0.000 0.799 341 E CB -0.185 29.472 29.700 -0.071 0.000 0.752 341 E HN 0.367 nan 8.360 nan 0.000 0.449 342 L N 1.062 122.274 121.223 -0.018 0.000 2.093 342 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 342 L C 1.645 178.533 176.870 0.031 0.000 1.085 342 L CA 0.828 55.680 54.840 0.020 0.000 0.755 342 L CB -0.182 41.904 42.059 0.046 0.000 0.904 342 L HN 0.060 nan 8.230 nan 0.000 0.435 343 D N -0.149 120.266 120.400 0.025 0.000 2.348 343 D HA 0.056 4.692 4.640 -0.007 0.000 0.211 343 D C 1.383 177.694 176.300 0.019 0.000 0.998 343 D CA 0.947 54.965 54.000 0.029 0.000 0.873 343 D CB 0.246 41.065 40.800 0.032 0.000 0.925 343 D HN 0.311 nan 8.370 nan 0.000 0.524 344 G N 1.689 110.496 108.800 0.011 0.000 2.272 344 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.280 344 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.280 344 G C 0.322 175.226 174.900 0.006 0.000 1.067 344 G CA 0.656 45.760 45.100 0.007 0.000 0.902 344 G HN 0.372 nan 8.290 nan 0.000 0.500 345 T N -1.846 112.710 114.554 0.004 0.000 3.331 345 T HA 0.654 5.000 4.350 -0.007 0.000 0.381 345 T C -0.899 173.801 174.700 0.001 0.000 1.656 345 T CA -0.953 61.148 62.100 0.003 0.000 1.453 345 T CB 2.236 71.107 68.868 0.004 0.000 1.066 345 T HN 0.099 nan 8.240 nan 0.000 0.655 346 P HA 0.016 nan 4.420 nan 0.000 0.226 346 P C 0.516 177.821 177.300 0.008 0.000 1.153 346 P CA 0.627 63.727 63.100 0.000 0.000 0.777 346 P CB 0.316 32.014 31.700 -0.003 0.000 0.794 347 D N -0.112 120.296 120.400 0.012 0.000 2.178 347 D HA -0.117 4.519 4.640 -0.007 0.000 0.201 347 D C 1.927 178.257 176.300 0.050 0.000 0.980 347 D CA 0.625 54.641 54.000 0.026 0.000 0.842 347 D CB -0.772 40.038 40.800 0.017 0.000 0.948 347 D HN 0.091 nan 8.370 nan 0.000 0.472 348 L N 0.614 121.855 121.223 0.030 0.000 2.017 348 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 348 L C 2.129 179.043 176.870 0.074 0.000 1.073 348 L CA 1.552 56.418 54.840 0.044 0.000 0.745 348 L CB -0.658 41.406 42.059 0.009 0.000 0.894 348 L HN 0.081 nan 8.230 nan 0.000 0.432 349 C N -0.500 118.816 119.300 0.027 0.000 2.413 349 C HA -0.136 4.320 4.460 -0.007 0.000 0.276 349 C C 2.980 177.970 174.990 0.000 0.000 1.248 349 C CA 0.626 59.644 59.018 0.000 0.000 1.742 349 C CB -1.796 25.932 27.740 -0.020 0.000 2.017 349 C HN 0.700 nan 8.230 nan 0.000 0.481 350 A N -0.106 122.723 122.820 0.016 0.000 1.933 350 A HA -0.161 4.154 4.320 -0.007 0.000 0.218 350 A C 1.939 179.517 177.584 -0.009 0.000 1.175 350 A CA 1.582 53.617 52.037 -0.003 0.000 0.628 350 A CB -0.834 18.170 19.000 0.008 0.000 0.814 350 A HN 0.548 nan 8.150 nan 0.000 0.444 351 F N 0.551 120.450 119.950 -0.086 0.000 2.095 351 F HA -0.257 4.266 4.527 -0.007 0.000 0.298 351 F C 2.444 178.163 175.800 -0.135 0.000 1.104 351 F CA 1.781 59.711 58.000 -0.116 0.000 1.232 351 F CB -0.626 38.317 39.000 -0.094 0.000 0.987 351 F HN 0.305 nan 8.300 nan 0.000 0.475 352 C N 0.725 120.011 119.300 -0.023 0.000 2.429 352 C HA -0.191 4.265 4.460 -0.007 0.000 0.277 352 C C 2.502 177.345 174.990 -0.246 0.000 1.262 352 C CA 1.229 60.165 59.018 -0.137 0.000 1.733 352 C CB -1.178 26.529 27.740 -0.055 0.000 2.010 352 C HN 0.512 nan 8.230 nan 0.000 0.483 353 D N 0.903 121.194 120.400 -0.182 0.000 2.104 353 D HA -0.105 4.531 4.640 -0.007 0.000 0.194 353 D C 2.303 178.470 176.300 -0.221 0.000 0.994 353 D CA 1.576 55.473 54.000 -0.172 0.000 0.830 353 D CB -0.591 40.142 40.800 -0.112 0.000 0.959 353 D HN 0.403 nan 8.370 nan 0.000 0.452 354 S N 0.497 116.027 115.700 -0.283 0.000 2.353 354 S HA -0.163 4.303 4.470 -0.007 0.000 0.222 354 S C 1.855 176.217 174.600 -0.396 0.000 1.035 354 S CA 0.654 58.654 58.200 -0.333 0.000 1.025 354 S CB -0.361 62.598 63.200 -0.401 0.000 0.902 354 S HN 0.175 nan 8.310 nan 0.000 0.440 355 L N 1.989 122.871 121.223 -0.568 0.000 2.056 355 L HA -0.039 4.297 4.340 -0.007 0.000 0.207 355 L C 2.030 178.719 176.870 -0.302 0.000 1.078 355 L CA 1.745 56.287 54.840 -0.496 0.000 0.749 355 L CB -0.926 40.777 42.059 -0.593 0.000 0.901 355 L HN 0.265 nan 8.230 nan 0.000 0.433 356 E N -0.209 119.789 120.200 -0.337 0.000 2.038 356 E HA -0.266 4.080 4.350 -0.007 0.000 0.195 356 E C 2.186 178.756 176.600 -0.050 0.000 1.000 356 E CA 1.373 57.597 56.400 -0.294 0.000 0.803 356 E CB -0.399 29.033 29.700 -0.446 0.000 0.750 356 E HN 0.653 nan 8.360 nan 0.000 0.448 357 A N 1.231 123.998 122.820 -0.088 0.000 1.883 357 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 357 A C 2.211 179.773 177.584 -0.036 0.000 1.186 357 A CA 1.354 53.365 52.037 -0.043 0.000 0.624 357 A CB -0.716 18.238 19.000 -0.076 0.000 0.822 357 A HN 0.179 nan 8.150 nan 0.000 0.444 358 I N -0.510 120.004 120.570 -0.094 0.000 2.208 358 I HA -0.243 3.923 4.170 -0.007 0.000 0.245 358 I C 2.581 178.674 176.117 -0.040 0.000 1.097 358 I CA 1.801 63.043 61.300 -0.097 0.000 1.363 358 I CB -0.415 37.479 38.000 -0.177 0.000 1.051 358 I HN 0.296 nan 8.210 nan 0.000 0.413 359 T N 1.011 115.571 114.554 0.010 0.000 2.777 359 T HA -0.095 4.251 4.350 -0.007 0.000 0.266 359 T C 1.941 176.751 174.700 0.183 0.000 1.040 359 T CA 1.068 63.239 62.100 0.118 0.000 1.141 359 T CB -0.046 68.981 68.868 0.265 0.000 0.868 359 T HN 0.113 nan 8.240 nan 0.000 0.444 360 I N 1.528 122.195 120.570 0.161 0.000 2.202 360 I HA -0.080 4.086 4.170 -0.007 0.000 0.242 360 I C 2.441 178.625 176.117 0.111 0.000 1.091 360 I CA 1.359 62.744 61.300 0.141 0.000 1.368 360 I CB -1.246 36.828 38.000 0.123 0.000 1.058 360 I HN 0.377 nan 8.210 nan 0.000 0.410 361 E N -0.010 120.235 120.200 0.074 0.000 2.085 361 E HA -0.283 4.063 4.350 -0.007 0.000 0.194 361 E C 2.374 179.030 176.600 0.093 0.000 0.994 361 E CA 1.774 58.210 56.400 0.060 0.000 0.801 361 E CB -0.275 29.436 29.700 0.017 0.000 0.743 361 E HN 0.517 nan 8.360 nan 0.000 0.453 362 C N 0.576 119.933 119.300 0.094 0.000 2.436 362 C HA -0.144 4.311 4.460 -0.007 0.000 0.277 362 C C 2.566 177.719 174.990 0.271 0.000 1.241 362 C CA 0.710 59.815 59.018 0.145 0.000 1.721 362 C CB -0.901 26.871 27.740 0.054 0.000 2.043 362 C HN 0.359 nan 8.230 nan 0.000 0.472 363 I N 0.607 121.340 120.570 0.272 0.000 2.226 363 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 363 I C 2.568 178.777 176.117 0.153 0.000 1.100 363 I CA 1.827 63.267 61.300 0.233 0.000 1.374 363 I CB -0.656 37.462 38.000 0.196 0.000 1.057 363 I HN 0.459 nan 8.210 nan 0.000 0.413 364 E N 0.244 120.524 120.200 0.133 0.000 2.268 364 E HA -0.119 4.227 4.350 -0.007 0.000 0.195 364 E C 2.133 178.795 176.600 0.103 0.000 0.995 364 E CA 0.889 57.347 56.400 0.098 0.000 0.836 364 E CB 0.019 29.768 29.700 0.083 0.000 0.763 364 E HN 0.338 nan 8.360 nan 0.000 0.491 365 S N -0.823 114.971 115.700 0.156 0.000 2.527 365 S HA 0.065 4.531 4.470 -0.007 0.000 0.222 365 S C 1.221 175.920 174.600 0.165 0.000 0.985 365 S CA 0.660 58.983 58.200 0.204 0.000 0.921 365 S CB 0.601 63.968 63.200 0.278 0.000 0.772 365 S HN 0.508 nan 8.310 nan 0.000 0.529 366 G N 0.458 109.307 108.800 0.082 0.000 2.135 366 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.183 366 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.183 366 G C -0.421 174.268 174.900 -0.352 0.000 1.004 366 G CA -0.574 44.441 45.100 -0.142 0.000 0.677 366 G HN 0.461 nan 8.290 nan 0.000 0.512 367 Y N 0.567 120.928 120.300 0.103 0.000 2.345 367 Y HA 0.751 5.297 4.550 -0.007 0.000 0.331 367 Y C 0.641 176.680 175.900 0.231 0.000 0.959 367 Y CA -0.507 57.677 58.100 0.139 0.000 1.204 367 Y CB 1.181 39.716 38.460 0.126 0.000 1.135 367 Y HN 0.499 nan 8.280 nan 0.000 0.477 368 M N -0.019 119.730 119.600 0.248 0.000 2.833 368 M HA 0.607 5.083 4.480 -0.007 0.000 0.270 368 M C -1.000 175.271 176.300 -0.049 0.000 1.209 368 M CA -1.002 54.350 55.300 0.087 0.000 0.826 368 M CB 1.928 34.541 32.600 0.022 0.000 1.657 368 M HN 0.396 nan 8.290 nan 0.000 0.492 369 T N -1.030 113.357 114.554 -0.277 0.000 2.813 369 T HA 0.421 4.767 4.350 -0.007 0.000 0.297 369 T C 1.162 175.810 174.700 -0.086 0.000 1.036 369 T CA -0.025 61.967 62.100 -0.180 0.000 1.044 369 T CB 0.819 69.529 68.868 -0.262 0.000 0.993 369 T HN 0.926 nan 8.240 nan 0.000 0.535 370 G N 0.847 109.623 108.800 -0.040 0.000 2.432 370 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.219 370 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.219 370 G C 1.278 176.170 174.900 -0.013 0.000 1.135 370 G CA 0.937 46.028 45.100 -0.016 0.000 0.767 370 G HN 0.948 nan 8.290 nan 0.000 0.550 371 D N 1.119 121.510 120.400 -0.015 0.000 2.117 371 D HA -0.128 4.508 4.640 -0.007 0.000 0.197 371 D C 2.465 178.750 176.300 -0.024 0.000 0.987 371 D CA 0.670 54.662 54.000 -0.013 0.000 0.829 371 D CB -0.735 40.054 40.800 -0.018 0.000 0.961 371 D HN 0.395 nan 8.370 nan 0.000 0.460 372 L N 0.487 121.683 121.223 -0.044 0.000 2.109 372 L HA 0.013 4.349 4.340 -0.007 0.000 0.207 372 L C 2.878 179.735 176.870 -0.022 0.000 1.086 372 L CA 0.971 55.791 54.840 -0.035 0.000 0.760 372 L CB -0.571 41.455 42.059 -0.054 0.000 0.910 372 L HN 0.055 nan 8.230 nan 0.000 0.437 373 A N 0.144 122.948 122.820 -0.026 0.000 2.019 373 A HA -0.188 4.128 4.320 -0.007 0.000 0.219 373 A C 2.367 179.942 177.584 -0.016 0.000 1.164 373 A CA 1.225 53.249 52.037 -0.022 0.000 0.644 373 A CB -0.462 18.524 19.000 -0.022 0.000 0.805 373 A HN 0.314 nan 8.150 nan 0.000 0.449 374 R N -0.499 119.994 120.500 -0.012 0.000 2.148 374 R HA -0.047 4.289 4.340 -0.007 0.000 0.227 374 R C 1.567 177.861 176.300 -0.009 0.000 1.103 374 R CA 1.618 57.713 56.100 -0.009 0.000 0.983 374 R CB -0.311 29.986 30.300 -0.005 0.000 0.874 374 R HN 0.849 nan 8.270 nan 0.000 0.451 375 I N -3.093 117.472 120.570 -0.007 0.000 4.240 375 I HA 0.201 4.367 4.170 -0.007 0.000 0.331 375 I C 0.689 176.806 176.117 0.000 0.000 1.381 375 I CA -0.723 60.574 61.300 -0.004 0.000 1.136 375 I CB 0.137 38.137 38.000 -0.001 0.000 1.137 375 I HN -0.091 nan 8.210 nan 0.000 0.411 376 C N 0.520 119.819 119.300 -0.001 0.000 2.422 376 C HA 0.717 5.173 4.460 -0.007 0.000 0.364 376 C C 0.174 175.164 174.990 -0.001 0.000 1.251 376 C CA -0.291 58.729 59.018 0.004 0.000 2.441 376 C CB 0.967 28.709 27.740 0.003 0.000 2.393 376 C HN 0.623 nan 8.230 nan 0.000 0.606 377 E N 1.679 121.881 120.200 0.004 0.000 2.311 377 E HA 0.488 4.834 4.350 -0.007 0.000 0.281 377 E C -2.606 173.998 176.600 0.006 0.000 0.905 377 E CA -1.044 55.357 56.400 0.001 0.000 0.778 377 E CB 2.030 31.732 29.700 0.002 0.000 1.240 377 E HN 0.776 nan 8.360 nan 0.000 0.410 378 P HA 0.155 nan 4.420 nan 0.000 0.275 378 P C -0.540 176.750 177.300 -0.016 0.000 1.270 378 P CA -0.404 62.691 63.100 -0.007 0.000 0.791 378 P CB 0.397 32.092 31.700 -0.007 0.000 1.089 379 A N 0.263 123.070 122.820 -0.022 0.000 2.520 379 A HA 0.395 4.711 4.320 -0.007 0.000 0.235 379 A C 0.799 178.350 177.584 -0.054 0.000 1.065 379 A CA 0.157 52.175 52.037 -0.032 0.000 0.764 379 A CB -0.848 18.134 19.000 -0.029 0.000 1.002 379 A HN 0.697 nan 8.150 nan 0.000 0.502 380 A N 1.684 124.466 122.820 -0.063 0.000 2.555 380 A HA 0.296 4.612 4.320 -0.007 0.000 0.233 380 A C 1.108 178.599 177.584 -0.155 0.000 1.060 380 A CA 0.261 52.233 52.037 -0.109 0.000 0.759 380 A CB -0.218 18.730 19.000 -0.086 0.000 0.995 380 A HN 0.799 nan 8.150 nan 0.000 0.506 381 I N 0.038 120.434 120.570 -0.290 0.000 2.333 381 I HA 0.001 4.167 4.170 -0.007 0.000 0.246 381 I C 1.187 177.151 176.117 -0.255 0.000 1.106 381 I CA 1.334 62.439 61.300 -0.325 0.000 1.411 381 I CB 0.012 37.678 38.000 -0.558 0.000 1.082 381 I HN 0.664 nan 8.210 nan 0.000 0.420 382 K N 0.490 120.711 120.400 -0.298 0.000 2.565 382 K HA 0.379 4.695 4.320 -0.007 0.000 0.251 382 K C -1.388 175.207 176.600 -0.009 0.000 0.956 382 K CA -0.465 55.775 56.287 -0.078 0.000 0.809 382 K CB 2.230 34.785 32.500 0.091 0.000 1.267 382 K HN -0.275 nan 8.250 nan 0.000 0.438 383 V N 5.739 125.665 119.914 0.020 0.000 2.432 383 V HA 0.287 4.403 4.120 -0.007 0.000 0.271 383 V C 0.022 176.169 176.094 0.089 0.000 1.046 383 V CA -0.478 61.848 62.300 0.043 0.000 0.945 383 V CB 0.690 32.523 31.823 0.018 0.000 0.992 383 V HN 0.612 nan 8.190 nan 0.000 0.471 384 L N 4.723 126.025 121.223 0.131 0.000 2.309 384 L HA 0.482 4.818 4.340 -0.007 0.000 0.282 384 L C 0.259 177.206 176.870 0.130 0.000 1.036 384 L CA -0.897 54.046 54.840 0.172 0.000 0.806 384 L CB 1.745 43.983 42.059 0.298 0.000 1.220 384 L HN 0.770 nan 8.230 nan 0.000 0.429 385 D N 0.805 121.274 120.400 0.116 0.000 2.363 385 D HA 0.033 4.669 4.640 -0.007 0.000 0.240 385 D C 0.931 177.318 176.300 0.145 0.000 1.236 385 D CA -0.386 53.671 54.000 0.094 0.000 0.927 385 D CB 0.700 41.545 40.800 0.075 0.000 1.150 385 D HN 0.410 nan 8.370 nan 0.000 0.458 386 S N -0.189 115.587 115.700 0.126 0.000 2.359 386 S HA -0.187 4.279 4.470 -0.007 0.000 0.223 386 S C 1.952 176.687 174.600 0.225 0.000 1.039 386 S CA 1.143 59.446 58.200 0.173 0.000 1.042 386 S CB -0.548 62.744 63.200 0.153 0.000 0.915 386 S HN 0.531 nan 8.310 nan 0.000 0.439 387 I N 1.418 122.093 120.570 0.175 0.000 2.286 387 I HA -0.151 4.015 4.170 -0.007 0.000 0.245 387 I C 2.561 178.765 176.117 0.145 0.000 1.104 387 I CA 1.138 62.531 61.300 0.156 0.000 1.397 387 I CB -0.431 37.655 38.000 0.143 0.000 1.072 387 I HN 0.304 nan 8.210 nan 0.000 0.417 388 E N 0.455 120.743 120.200 0.146 0.000 2.130 388 E HA -0.282 4.064 4.350 -0.007 0.000 0.196 388 E C 2.036 178.735 176.600 0.166 0.000 0.998 388 E CA 1.600 58.081 56.400 0.135 0.000 0.806 388 E CB -0.216 29.566 29.700 0.136 0.000 0.738 388 E HN 0.427 nan 8.360 nan 0.000 0.459 389 F N 1.124 121.117 119.950 0.072 0.000 2.113 389 F HA -0.128 4.395 4.527 -0.006 0.000 0.297 389 F C 1.996 177.835 175.800 0.065 0.000 1.103 389 F CA 1.199 59.244 58.000 0.075 0.000 1.248 389 F CB -0.098 38.954 39.000 0.086 0.000 0.999 389 F HN -0.103 nan 8.300 nan 0.000 0.475 390 I N 0.261 120.900 120.570 0.115 0.000 2.226 390 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 390 I C 1.960 178.049 176.117 -0.048 0.000 1.100 390 I CA 1.568 62.874 61.300 0.010 0.000 1.374 390 I CB -0.576 37.486 38.000 0.103 0.000 1.057 390 I HN 0.092 nan 8.210 nan 0.000 0.413 391 D N 0.420 120.820 120.400 0.000 0.000 2.123 391 D HA -0.232 4.404 4.640 -0.007 0.000 0.196 391 D C 2.013 178.282 176.300 -0.051 0.000 0.992 391 D CA 1.205 55.201 54.000 -0.006 0.000 0.833 391 D CB -0.205 40.608 40.800 0.022 0.000 0.954 391 D HN 0.301 nan 8.370 nan 0.000 0.455 392 E N 0.577 120.721 120.200 -0.093 0.000 2.077 392 E HA -0.107 4.239 4.350 -0.007 0.000 0.193 392 E C 2.124 178.610 176.600 -0.190 0.000 0.989 392 E CA 0.812 57.129 56.400 -0.139 0.000 0.800 392 E CB -0.362 29.247 29.700 -0.151 0.000 0.746 392 E HN 0.262 nan 8.360 nan 0.000 0.452 393 L N -0.455 120.602 121.223 -0.276 0.000 2.093 393 L HA -0.017 4.319 4.340 -0.007 0.000 0.208 393 L C 2.512 179.298 176.870 -0.140 0.000 1.085 393 L CA 1.124 55.812 54.840 -0.255 0.000 0.755 393 L CB -0.788 41.079 42.059 -0.320 0.000 0.904 393 L HN 0.324 nan 8.230 nan 0.000 0.435 394 G N 0.167 108.923 108.800 -0.074 0.000 2.422 394 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.218 394 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.218 394 G C 1.707 176.634 174.900 0.045 0.000 1.146 394 G CA 0.457 45.578 45.100 0.035 0.000 0.769 394 G HN 0.304 nan 8.290 nan 0.000 0.547 395 K N 0.078 120.470 120.400 -0.013 0.000 2.097 395 K HA -0.004 4.312 4.320 -0.007 0.000 0.205 395 K C 2.728 179.306 176.600 -0.038 0.000 1.050 395 K CA 0.782 57.060 56.287 -0.016 0.000 0.938 395 K CB -0.119 32.357 32.500 -0.040 0.000 0.718 395 K HN 0.178 nan 8.250 nan 0.000 0.442 396 R N 0.673 121.122 120.500 -0.085 0.000 2.081 396 R HA -0.063 4.273 4.340 -0.007 0.000 0.235 396 R C 2.326 178.553 176.300 -0.122 0.000 1.131 396 R CA 1.076 57.110 56.100 -0.109 0.000 0.960 396 R CB -0.361 29.854 30.300 -0.141 0.000 0.856 396 R HN 0.138 nan 8.270 nan 0.000 0.436 397 L N 0.647 121.781 121.223 -0.149 0.000 2.056 397 L HA -0.187 4.149 4.340 -0.007 0.000 0.207 397 L C 2.617 179.415 176.870 -0.120 0.000 1.078 397 L CA 1.088 55.756 54.840 -0.287 0.000 0.749 397 L CB -0.346 41.408 42.059 -0.508 0.000 0.901 397 L HN 0.221 nan 8.230 nan 0.000 0.433 398 Q N -0.412 119.454 119.800 0.111 0.000 2.135 398 Q HA -0.283 4.053 4.340 -0.007 0.000 0.204 398 Q C 2.158 178.209 176.000 0.084 0.000 0.981 398 Q CA 1.571 57.499 55.803 0.209 0.000 0.856 398 Q CB -0.203 28.634 28.738 0.164 0.000 0.902 398 Q HN 0.460 nan 8.270 nan 0.000 0.425 399 Q N 0.172 119.981 119.800 0.015 0.000 2.224 399 Q HA 0.009 4.345 4.340 -0.007 0.000 0.203 399 Q C 2.008 177.995 176.000 -0.022 0.000 0.970 399 Q CA 0.559 56.357 55.803 -0.009 0.000 0.865 399 Q CB 0.003 28.723 28.738 -0.031 0.000 0.922 399 Q HN 0.307 nan 8.270 nan 0.000 0.445 400 L N -0.193 120.999 121.223 -0.050 0.000 2.027 400 L HA -0.112 4.224 4.340 -0.007 0.000 0.206 400 L C 0.398 177.260 176.870 -0.013 0.000 1.074 400 L CA 0.891 55.695 54.840 -0.060 0.000 0.745 400 L CB -0.234 41.748 42.059 -0.128 0.000 0.898 400 L HN 0.273 nan 8.230 nan 0.000 0.433 401 N N 0.000 118.718 118.700 0.030 0.000 1.763 401 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 401 N CA 0.000 53.110 53.050 0.100 0.000 0.885 401 N CB 0.000 38.630 38.487 0.238 0.000 1.341 401 N HN 0.000 nan 8.380 nan 0.000 0.667