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 1u9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNHYTRWLEL KEQXXXXXAR DIAGLMNIRE AELAFARVTH DAWRMHGDIR DATA SEQUENCE DILAALESVG ETKCICRNEY AVHEQVGTFT NQHLNGHAGL ILNPRALDLR DATA SEQUENCE LFLNQWASVF HIKENTARGE RQSIQFFDHQ GDALLKVYAT DNTDMAAWSE DATA SEQUENCE LLARFITDEN TPLELKXXXX XVVQTRADAT VVEQEWRAMT DVHQFFTLLK DATA SEQUENCE RHNLTRQQAF NLVADDLACK VSNSALAQIL ESAQQDGNEI MVFVGNRGCV DATA SEQUENCE QIFTGVVEKV VPMKGWLNIF NPTFTLHLLE ESIAEAWVTR KPTSDGYVTS DATA SEQUENCE LELFAHDGTQ IAQLYGQRTE GDQEQAQWRK QIASLIP 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 N N 0.762 119.463 118.700 0.003 0.000 2.571 2 N HA -0.043 4.698 4.740 0.002 0.000 0.189 2 N C 0.986 176.608 175.510 0.187 0.000 1.154 2 N CA 0.852 53.952 53.050 0.084 0.000 0.907 2 N CB -0.133 38.386 38.487 0.054 0.000 0.977 2 N HN 0.725 nan 8.380 nan 0.000 0.449 3 H N -0.372 118.770 119.070 0.120 0.000 2.290 3 H HA -0.181 4.376 4.556 0.002 0.000 0.298 3 H C 1.659 177.102 175.328 0.191 0.000 1.087 3 H CA 1.353 57.479 56.048 0.129 0.000 1.291 3 H CB -0.030 29.799 29.762 0.113 0.000 1.369 3 H HN 0.181 nan 8.280 nan 0.000 0.492 4 Y N 1.584 122.017 120.300 0.222 0.000 2.200 4 Y HA -0.224 4.327 4.550 0.002 0.000 0.290 4 Y C 2.534 178.558 175.900 0.206 0.000 1.137 4 Y CA 1.625 59.825 58.100 0.168 0.000 1.163 4 Y CB -0.491 37.996 38.460 0.046 0.000 0.988 4 Y HN 0.043 nan 8.280 nan 0.000 0.518 5 T N 0.257 114.875 114.554 0.106 0.000 2.708 5 T HA -0.199 4.152 4.350 0.002 0.000 0.266 5 T C 1.901 176.586 174.700 -0.025 0.000 1.037 5 T CA 1.764 63.859 62.100 -0.008 0.000 1.146 5 T CB -0.278 68.626 68.868 0.060 0.000 0.865 5 T HN 0.085 nan 8.240 nan 0.000 0.435 6 R N 0.086 120.622 120.500 0.060 0.000 2.096 6 R HA -0.065 4.276 4.340 0.002 0.000 0.235 6 R C 1.936 178.254 176.300 0.030 0.000 1.127 6 R CA 1.299 57.426 56.100 0.046 0.000 0.968 6 R CB -1.027 29.330 30.300 0.095 0.000 0.861 6 R HN 0.572 nan 8.270 nan 0.000 0.440 7 W N 0.684 121.913 121.300 -0.119 0.000 2.332 7 W HA -0.208 4.453 4.660 0.002 0.000 0.321 7 W C 1.561 177.963 176.519 -0.196 0.000 1.219 7 W CA 2.006 59.262 57.345 -0.148 0.000 1.277 7 W CB -0.711 28.654 29.460 -0.158 0.000 1.161 7 W HN 0.120 nan 8.180 nan 0.000 0.476 8 L N 0.463 121.423 121.223 -0.439 0.000 1.990 8 L HA -0.287 4.054 4.340 0.002 0.000 0.213 8 L C 2.556 179.173 176.870 -0.421 0.000 1.072 8 L CA 2.206 56.672 54.840 -0.624 0.000 0.755 8 L CB -1.219 40.561 42.059 -0.466 0.000 0.889 8 L HN 0.085 nan 8.230 nan 0.000 0.432 9 E N 0.215 120.262 120.200 -0.254 0.000 2.035 9 E HA -0.284 4.067 4.350 0.002 0.000 0.204 9 E C 2.277 178.764 176.600 -0.187 0.000 1.025 9 E CA 1.599 57.894 56.400 -0.174 0.000 0.835 9 E CB -0.370 29.269 29.700 -0.101 0.000 0.764 9 E HN 0.426 nan 8.360 nan 0.000 0.457 10 L N 0.861 121.977 121.223 -0.179 0.000 2.127 10 L HA -0.137 4.204 4.340 0.002 0.000 0.211 10 L C 1.747 178.484 176.870 -0.221 0.000 1.089 10 L CA 1.032 55.778 54.840 -0.157 0.000 0.757 10 L CB -1.130 40.870 42.059 -0.099 0.000 0.899 10 L HN 0.126 nan 8.230 nan 0.000 0.434 11 K N 1.681 121.852 120.400 -0.382 0.000 2.010 11 K HA -0.181 4.140 4.320 0.002 0.000 0.237 11 K C 1.108 177.563 176.600 -0.242 0.000 1.338 11 K CA 0.764 56.800 56.287 -0.418 0.000 1.419 11 K CB -1.126 31.022 32.500 -0.586 0.000 0.779 11 K HN 0.256 nan 8.250 nan 0.000 0.455 12 E N 1.216 121.315 120.200 -0.167 0.000 2.007 12 E HA -0.182 4.169 4.350 0.002 0.000 0.203 12 E C 0.486 177.022 176.600 -0.108 0.000 1.020 12 E CA 1.277 57.610 56.400 -0.112 0.000 0.845 12 E CB -0.264 29.391 29.700 -0.075 0.000 0.779 12 E HN 0.900 nan 8.360 nan 0.000 0.466 20 R N 0.698 121.259 120.500 0.102 0.000 2.127 20 R HA -0.175 4.166 4.340 0.002 0.000 0.238 20 R C 1.145 177.480 176.300 0.057 0.000 1.134 20 R CA 2.365 58.511 56.100 0.075 0.000 0.975 20 R CB -0.219 30.128 30.300 0.079 0.000 0.865 20 R HN 0.611 nan 8.270 nan 0.000 0.447 21 D N -0.222 120.216 120.400 0.063 0.000 2.144 21 D HA -0.038 4.602 4.640 0.002 0.000 0.207 21 D C 1.796 178.124 176.300 0.046 0.000 0.970 21 D CA 1.218 55.247 54.000 0.049 0.000 0.853 21 D CB 0.045 40.872 40.800 0.044 0.000 1.007 21 D HN 0.179 nan 8.370 nan 0.000 0.469 22 I N 1.101 121.712 120.570 0.069 0.000 2.335 22 I HA -0.261 3.910 4.170 0.002 0.000 0.251 22 I C 2.297 178.458 176.117 0.073 0.000 1.129 22 I CA 0.818 62.164 61.300 0.078 0.000 1.402 22 I CB -0.246 37.839 38.000 0.142 0.000 1.069 22 I HN 0.000 nan 8.210 nan 0.000 0.424 23 A N 0.982 123.836 122.820 0.056 0.000 1.897 23 A HA -0.041 4.280 4.320 0.002 0.000 0.215 23 A C 2.467 180.042 177.584 -0.015 0.000 1.181 23 A CA 1.579 53.611 52.037 -0.008 0.000 0.620 23 A CB -1.344 17.633 19.000 -0.038 0.000 0.821 23 A HN 0.423 nan 8.150 nan 0.000 0.443 24 G N 0.269 109.071 108.800 0.004 0.000 2.514 24 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 24 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 24 G C 1.524 176.426 174.900 0.003 0.000 1.198 24 G CA 1.189 46.291 45.100 0.003 0.000 0.780 24 G HN 0.430 nan 8.290 nan 0.000 0.565 25 L N -0.177 121.052 121.223 0.010 0.000 2.189 25 L HA -0.081 4.260 4.340 0.002 0.000 0.214 25 L C 2.862 179.736 176.870 0.006 0.000 1.097 25 L CA 1.016 55.861 54.840 0.009 0.000 0.764 25 L CB -0.240 41.825 42.059 0.009 0.000 0.900 25 L HN 0.285 nan 8.230 nan 0.000 0.436 26 M N -0.980 118.620 119.600 -0.001 0.000 2.561 26 M HA 0.041 4.522 4.480 0.002 0.000 0.238 26 M C 0.066 176.357 176.300 -0.015 0.000 1.131 26 M CA 0.191 55.487 55.300 -0.007 0.000 1.046 26 M CB -0.003 32.577 32.600 -0.033 0.000 1.532 26 M HN 0.188 nan 8.290 nan 0.000 0.497 27 N N 1.590 120.282 118.700 -0.014 0.000 2.735 27 N HA -0.165 4.576 4.740 0.002 0.000 0.248 27 N C -0.748 174.744 175.510 -0.029 0.000 1.083 27 N CA 0.899 53.942 53.050 -0.012 0.000 0.703 27 N CB -1.654 36.834 38.487 0.003 0.000 1.005 27 N HN 0.635 nan 8.380 nan 0.000 0.550 28 I N -4.067 116.464 120.570 -0.065 0.000 2.846 28 I HA 0.686 4.857 4.170 0.002 0.000 0.307 28 I C 0.313 176.368 176.117 -0.104 0.000 1.053 28 I CA -1.289 59.948 61.300 -0.105 0.000 1.050 28 I CB 1.654 39.515 38.000 -0.233 0.000 1.239 28 I HN -0.248 nan 8.210 nan 0.000 0.439 29 R N 2.352 122.786 120.500 -0.109 0.000 2.774 29 R HA 0.122 4.463 4.340 0.002 0.000 0.269 29 R C 0.745 176.950 176.300 -0.160 0.000 1.068 29 R CA -0.224 55.813 56.100 -0.105 0.000 1.180 29 R CB 0.184 30.422 30.300 -0.103 0.000 1.077 29 R HN 0.878 nan 8.270 nan 0.000 0.513 30 E N 0.994 121.113 120.200 -0.134 0.000 2.152 30 E HA -0.110 4.241 4.350 0.002 0.000 0.192 30 E C 1.498 177.807 176.600 -0.485 0.000 0.983 30 E CA 1.112 57.409 56.400 -0.171 0.000 0.818 30 E CB 0.110 29.831 29.700 0.034 0.000 0.758 30 E HN 0.658 nan 8.360 nan 0.000 0.467 31 A N 0.964 123.348 122.820 -0.726 0.000 2.070 31 A HA -0.190 4.131 4.320 0.002 0.000 0.220 31 A C 1.751 178.939 177.584 -0.660 0.000 1.159 31 A CA 1.286 52.599 52.037 -1.206 0.000 0.656 31 A CB -0.325 18.125 19.000 -0.916 0.000 0.800 31 A HN 0.292 nan 8.150 nan 0.000 0.453 32 E N -0.904 119.062 120.200 -0.390 0.000 2.158 32 E HA -0.094 4.256 4.350 0.002 0.000 0.191 32 E C 1.798 178.294 176.600 -0.173 0.000 0.982 32 E CA 0.872 57.141 56.400 -0.218 0.000 0.823 32 E CB -0.151 29.434 29.700 -0.192 0.000 0.766 32 E HN 0.525 nan 8.360 nan 0.000 0.468 33 L N 0.690 121.733 121.223 -0.301 0.000 2.240 33 L HA 0.062 4.403 4.340 0.002 0.000 0.211 33 L C 2.062 178.701 176.870 -0.385 0.000 1.106 33 L CA 1.428 56.083 54.840 -0.308 0.000 0.793 33 L CB -0.291 41.595 42.059 -0.290 0.000 0.927 33 L HN -0.015 nan 8.230 nan 0.000 0.446 34 A N -1.084 121.428 122.820 -0.512 0.000 1.930 34 A HA -0.153 4.168 4.320 0.002 0.000 0.215 34 A C 2.208 179.431 177.584 -0.601 0.000 1.176 34 A CA 1.248 52.890 52.037 -0.658 0.000 0.632 34 A CB -1.018 17.350 19.000 -1.053 0.000 0.819 34 A HN 0.510 nan 8.150 nan 0.000 0.445 35 F N 1.155 120.742 119.950 -0.604 0.000 2.134 35 F HA -0.071 4.457 4.527 0.001 0.000 0.299 35 F C 2.220 177.981 175.800 -0.065 0.000 1.097 35 F CA 1.404 59.292 58.000 -0.187 0.000 1.264 35 F CB -0.086 38.850 39.000 -0.107 0.000 1.001 35 F HN 0.212 nan 8.300 nan 0.000 0.479 36 A N 0.065 122.950 122.820 0.108 0.000 2.235 36 A HA 0.076 4.397 4.320 0.002 0.000 0.208 36 A C 1.696 179.261 177.584 -0.031 0.000 1.172 36 A CA 0.356 52.459 52.037 0.109 0.000 0.786 36 A CB -0.603 18.559 19.000 0.270 0.000 0.804 36 A HN 0.519 nan 8.150 nan 0.000 0.479 37 R N -1.547 118.847 120.500 -0.176 0.000 2.543 37 R HA 0.175 4.516 4.340 0.002 0.000 0.323 37 R C 1.184 177.286 176.300 -0.329 0.000 1.002 37 R CA 0.170 56.142 56.100 -0.212 0.000 1.106 37 R CB 0.060 30.165 30.300 -0.324 0.000 1.280 37 R HN 0.218 nan 8.270 nan 0.000 0.549 38 V N 1.525 121.239 119.914 -0.333 0.000 2.660 38 V HA -0.235 3.886 4.120 0.002 0.000 0.257 38 V C 1.714 177.471 176.094 -0.562 0.000 1.088 38 V CA 2.631 64.728 62.300 -0.338 0.000 1.106 38 V CB -0.056 31.588 31.823 -0.299 0.000 0.686 38 V HN 0.570 nan 8.190 nan 0.000 0.481 39 T N -5.140 108.957 114.554 -0.761 0.000 3.043 39 T HA 0.176 4.527 4.350 0.002 0.000 0.272 39 T C 1.202 175.337 174.700 -0.942 0.000 0.990 39 T CA -0.027 61.564 62.100 -0.848 0.000 0.897 39 T CB -0.076 68.445 68.868 -0.579 0.000 1.111 39 T HN 0.582 nan 8.240 nan 0.000 0.529 40 H N 3.064 121.753 119.070 -0.634 0.000 2.599 40 H HA 0.215 4.772 4.556 0.002 0.000 0.330 40 H C 0.998 176.091 175.328 -0.393 0.000 1.312 40 H CA 1.404 57.181 56.048 -0.452 0.000 1.985 40 H CB -0.556 28.880 29.762 -0.544 0.000 1.570 40 H HN 0.480 nan 8.280 nan 0.000 0.647 41 D N 0.214 120.560 120.400 -0.090 0.000 2.388 41 D HA 0.434 5.074 4.640 0.002 0.000 0.221 41 D C -0.036 176.157 176.300 -0.178 0.000 1.133 41 D CA -0.159 53.801 54.000 -0.067 0.000 0.831 41 D CB 0.381 41.254 40.800 0.122 0.000 0.962 41 D HN 0.413 nan 8.370 nan 0.000 0.502 42 A N -0.323 122.228 122.820 -0.448 0.000 2.556 42 A HA 0.736 5.057 4.320 0.002 0.000 0.294 42 A C -1.929 175.281 177.584 -0.623 0.000 1.091 42 A CA -1.106 50.734 52.037 -0.328 0.000 0.704 42 A CB 1.396 20.322 19.000 -0.123 0.000 1.300 42 A HN 0.185 nan 8.150 nan 0.000 0.406 43 W N 0.190 121.576 121.300 0.144 0.000 3.138 43 W HA 0.671 5.332 4.660 0.001 0.000 0.331 43 W C 0.027 176.532 176.519 -0.022 0.000 1.166 43 W CA -0.568 56.801 57.345 0.040 0.000 1.212 43 W CB 1.639 31.104 29.460 0.008 0.000 1.399 43 W HN 0.824 nan 8.180 nan 0.000 0.514 44 R N 2.407 122.919 120.500 0.020 0.000 2.539 44 R HA 0.669 5.010 4.340 0.002 0.000 0.275 44 R C -0.745 175.444 176.300 -0.184 0.000 1.077 44 R CA 0.311 56.128 56.100 -0.472 0.000 1.097 44 R CB 0.549 30.561 30.300 -0.480 0.000 1.018 44 R HN 0.623 nan 8.270 nan 0.000 0.483 45 M N 2.586 122.009 119.600 -0.295 0.000 2.465 45 M HA 0.370 4.851 4.480 0.002 0.000 0.316 45 M C -0.956 175.281 176.300 -0.105 0.000 1.121 45 M CA -0.683 54.566 55.300 -0.085 0.000 0.934 45 M CB 2.312 34.848 32.600 -0.107 0.000 1.692 45 M HN 0.679 nan 8.290 nan 0.000 0.444 46 H N -0.105 118.955 119.070 -0.016 0.000 2.855 46 H HA 0.918 5.475 4.556 0.001 0.000 0.363 46 H C -0.011 175.395 175.328 0.129 0.000 1.185 46 H CA 0.050 56.108 56.048 0.016 0.000 1.174 46 H CB 2.196 31.962 29.762 0.006 0.000 1.857 46 H HN 0.873 nan 8.280 nan 0.000 0.565 47 G N 0.401 109.332 108.800 0.219 0.000 2.381 47 G HA2 -0.051 3.910 3.960 0.002 0.000 0.672 47 G HA3 -0.051 3.910 3.960 0.002 0.000 0.672 47 G C -1.243 173.712 174.900 0.092 0.000 1.324 47 G CA -0.738 44.492 45.100 0.215 0.000 0.975 47 G HN 0.699 nan 8.290 nan 0.000 0.593 48 D N 0.463 120.919 120.400 0.094 0.000 2.472 48 D HA 0.087 4.728 4.640 0.002 0.000 0.248 48 D C 2.030 178.306 176.300 -0.039 0.000 1.174 48 D CA -0.422 53.599 54.000 0.034 0.000 0.883 48 D CB 0.440 41.265 40.800 0.041 0.000 1.149 48 D HN 0.298 nan 8.370 nan 0.000 0.488 49 I N 4.575 125.133 120.570 -0.020 0.000 2.335 49 I HA -0.267 3.904 4.170 0.002 0.000 0.251 49 I C 2.206 178.252 176.117 -0.118 0.000 1.129 49 I CA 1.142 62.430 61.300 -0.019 0.000 1.402 49 I CB -0.570 37.452 38.000 0.038 0.000 1.069 49 I HN 0.461 nan 8.210 nan 0.000 0.424 50 R N 0.330 120.758 120.500 -0.120 0.000 2.115 50 R HA -0.109 4.232 4.340 0.002 0.000 0.226 50 R C 1.818 178.050 176.300 -0.114 0.000 1.100 50 R CA 0.967 56.983 56.100 -0.141 0.000 0.980 50 R CB -0.143 30.091 30.300 -0.109 0.000 0.875 50 R HN 0.386 nan 8.270 nan 0.000 0.445 51 D N 0.833 121.183 120.400 -0.083 0.000 2.123 51 D HA -0.083 4.558 4.640 0.002 0.000 0.200 51 D C 2.014 178.227 176.300 -0.145 0.000 0.976 51 D CA 0.921 54.907 54.000 -0.023 0.000 0.831 51 D CB 0.027 40.906 40.800 0.130 0.000 0.974 51 D HN 0.098 nan 8.370 nan 0.000 0.469 52 I N 1.012 121.322 120.570 -0.433 0.000 2.127 52 I HA -0.268 3.903 4.170 0.002 0.000 0.241 52 I C 2.629 178.556 176.117 -0.316 0.000 1.075 52 I CA 0.944 61.851 61.300 -0.655 0.000 1.334 52 I CB -0.786 36.882 38.000 -0.554 0.000 1.040 52 I HN 0.034 nan 8.210 nan 0.000 0.405 53 L N 0.895 121.979 121.223 -0.232 0.000 1.989 53 L HA -0.217 4.124 4.340 0.002 0.000 0.211 53 L C 2.895 179.661 176.870 -0.173 0.000 1.071 53 L CA 1.681 56.378 54.840 -0.239 0.000 0.749 53 L CB -0.748 41.177 42.059 -0.223 0.000 0.890 53 L HN 0.235 nan 8.230 nan 0.000 0.431 54 A N -0.272 122.478 122.820 -0.116 0.000 1.978 54 A HA -0.201 4.120 4.320 0.002 0.000 0.220 54 A C 2.411 179.971 177.584 -0.039 0.000 1.170 54 A CA 1.876 53.877 52.037 -0.060 0.000 0.636 54 A CB -0.719 18.252 19.000 -0.048 0.000 0.810 54 A HN 0.445 nan 8.150 nan 0.000 0.448 55 A N -0.827 121.966 122.820 -0.045 0.000 2.119 55 A HA 0.224 4.545 4.320 0.002 0.000 0.216 55 A C 1.920 179.469 177.584 -0.059 0.000 1.152 55 A CA 0.752 52.787 52.037 -0.003 0.000 0.708 55 A CB -0.430 18.638 19.000 0.113 0.000 0.805 55 A HN 0.452 nan 8.150 nan 0.000 0.460 56 L N -0.523 120.596 121.223 -0.173 0.000 2.450 56 L HA -0.167 4.174 4.340 0.002 0.000 0.224 56 L C 2.372 179.220 176.870 -0.038 0.000 1.149 56 L CA 1.405 56.091 54.840 -0.256 0.000 0.816 56 L CB -0.234 41.353 42.059 -0.786 0.000 0.932 56 L HN 0.612 nan 8.230 nan 0.000 0.449 57 E N -0.384 119.835 120.200 0.032 0.000 2.208 57 E HA -0.162 4.189 4.350 0.002 0.000 0.193 57 E C 2.105 178.759 176.600 0.090 0.000 0.988 57 E CA 1.068 57.534 56.400 0.110 0.000 0.828 57 E CB 0.220 29.967 29.700 0.078 0.000 0.763 57 E HN 0.369 nan 8.360 nan 0.000 0.478 58 S N -0.031 115.705 115.700 0.060 0.000 2.382 58 S HA -0.063 4.408 4.470 0.002 0.000 0.228 58 S C 0.929 175.589 174.600 0.100 0.000 1.027 58 S CA 0.405 58.644 58.200 0.065 0.000 0.991 58 S CB 0.077 63.305 63.200 0.046 0.000 0.823 58 S HN 0.072 nan 8.310 nan 0.000 0.469 59 V N 0.942 120.934 119.914 0.129 0.000 3.185 59 V HA 0.408 4.529 4.120 0.002 0.000 0.305 59 V C 1.419 177.628 176.094 0.192 0.000 1.090 59 V CA 0.335 62.761 62.300 0.209 0.000 1.107 59 V CB 0.938 32.951 31.823 0.316 0.000 1.061 59 V HN 0.424 nan 8.190 nan 0.000 0.480 60 G N 0.705 109.620 108.800 0.191 0.000 3.223 60 G HA2 0.176 4.137 3.960 0.002 0.000 0.198 60 G HA3 0.176 4.137 3.960 0.002 0.000 0.198 60 G C 0.180 175.190 174.900 0.182 0.000 1.980 60 G CA -0.178 45.017 45.100 0.157 0.000 0.828 60 G HN 0.650 nan 8.290 nan 0.000 0.680 61 E N 0.654 120.940 120.200 0.144 0.000 2.373 61 E HA 0.415 4.766 4.350 0.002 0.000 0.267 61 E C -0.238 176.468 176.600 0.176 0.000 1.032 61 E CA 0.117 56.602 56.400 0.141 0.000 0.889 61 E CB 0.548 30.305 29.700 0.096 0.000 0.984 61 E HN 0.489 nan 8.360 nan 0.000 0.425 62 T N 0.973 115.650 114.554 0.204 0.000 2.787 62 T HA 0.398 4.749 4.350 0.002 0.000 0.297 62 T C -0.963 173.868 174.700 0.219 0.000 1.221 62 T CA -1.124 61.123 62.100 0.245 0.000 1.006 62 T CB 1.414 70.523 68.868 0.401 0.000 1.328 62 T HN 0.376 nan 8.240 nan 0.000 0.509 63 K N 0.510 121.059 120.400 0.248 0.000 2.425 63 K HA 0.595 4.916 4.320 0.002 0.000 0.259 63 K C -1.384 175.403 176.600 0.311 0.000 0.978 63 K CA -0.735 55.692 56.287 0.232 0.000 0.883 63 K CB 0.883 33.492 32.500 0.181 0.000 1.110 63 K HN 0.785 nan 8.250 nan 0.000 0.436 64 C N 5.958 125.417 119.300 0.265 0.000 2.273 64 C HA 0.492 4.952 4.460 0.002 0.000 0.328 64 C C 0.077 175.218 174.990 0.252 0.000 1.275 64 C CA -0.764 58.416 59.018 0.271 0.000 1.704 64 C CB -0.704 27.154 27.740 0.196 0.000 2.326 64 C HN 0.715 nan 8.230 nan 0.000 0.517 65 I N 3.257 123.988 120.570 0.267 0.000 2.355 65 I HA 0.355 4.526 4.170 0.002 0.000 0.288 65 I C -0.017 176.210 176.117 0.183 0.000 0.999 65 I CA 0.083 61.527 61.300 0.240 0.000 1.163 65 I CB 0.957 39.128 38.000 0.284 0.000 1.316 65 I HN 0.615 nan 8.210 nan 0.000 0.454 66 C N 7.540 126.943 119.300 0.172 0.000 2.455 66 C HA 0.927 5.388 4.460 0.002 0.000 0.320 66 C C -0.295 174.791 174.990 0.159 0.000 1.226 66 C CA -0.329 58.763 59.018 0.124 0.000 1.569 66 C CB 0.853 28.635 27.740 0.070 0.000 2.200 66 C HN 1.022 nan 8.230 nan 0.000 0.491 67 R N 4.338 124.916 120.500 0.130 0.000 2.741 67 R HA 0.608 4.949 4.340 0.002 0.000 0.276 67 R C -1.217 175.155 176.300 0.119 0.000 1.028 67 R CA -0.536 55.655 56.100 0.151 0.000 0.865 67 R CB 0.648 31.045 30.300 0.161 0.000 1.268 67 R HN 0.772 nan 8.270 nan 0.000 0.475 68 N N -0.267 118.508 118.700 0.126 0.000 3.201 68 N HA 0.170 4.911 4.740 0.002 0.000 0.344 68 N C -0.212 175.297 175.510 -0.002 0.000 1.465 68 N CA -0.673 52.427 53.050 0.083 0.000 0.731 68 N CB 0.872 39.441 38.487 0.137 0.000 1.677 68 N HN 0.735 nan 8.380 nan 0.000 0.631 69 E N -0.728 119.366 120.200 -0.176 0.000 2.268 69 E HA -0.092 4.259 4.350 0.002 0.000 0.195 69 E C 0.156 176.372 176.600 -0.640 0.000 0.995 69 E CA 1.537 57.635 56.400 -0.502 0.000 0.836 69 E CB -0.205 28.979 29.700 -0.861 0.000 0.763 69 E HN 0.619 nan 8.360 nan 0.000 0.491 70 Y N -1.731 118.638 120.300 0.115 0.000 2.500 70 Y HA 0.603 5.154 4.550 0.001 0.000 0.246 70 Y C 0.207 176.185 175.900 0.130 0.000 1.146 70 Y CA 0.019 58.167 58.100 0.080 0.000 1.230 70 Y CB 0.786 39.263 38.460 0.029 0.000 1.214 70 Y HN 0.061 nan 8.280 nan 0.000 0.526 71 A N 0.412 123.404 122.820 0.288 0.000 2.594 71 A HA 0.729 5.049 4.320 0.002 0.000 0.295 71 A C -1.846 175.911 177.584 0.289 0.000 1.071 71 A CA -0.639 51.588 52.037 0.317 0.000 0.685 71 A CB 1.587 20.749 19.000 0.270 0.000 1.285 71 A HN 0.137 nan 8.150 nan 0.000 0.405 72 V N 1.474 121.565 119.914 0.295 0.000 2.482 72 V HA 0.650 4.771 4.120 0.002 0.000 0.295 72 V C -0.992 175.210 176.094 0.180 0.000 1.026 72 V CA -0.299 62.144 62.300 0.239 0.000 0.856 72 V CB 1.145 33.106 31.823 0.230 0.000 1.001 72 V HN 1.096 nan 8.190 nan 0.000 0.424 73 H N 4.801 123.943 119.070 0.121 0.000 2.552 73 H HA 0.637 5.194 4.556 0.002 0.000 0.311 73 H C -0.336 175.050 175.328 0.096 0.000 1.071 73 H CA -0.294 55.833 56.048 0.132 0.000 1.307 73 H CB 1.164 31.068 29.762 0.237 0.000 1.416 73 H HN 0.817 nan 8.280 nan 0.000 0.464 74 E N 4.303 124.571 120.200 0.113 0.000 2.218 74 E HA 0.153 4.503 4.350 0.002 0.000 0.263 74 E C -1.240 175.483 176.600 0.204 0.000 0.879 74 E CA -0.949 55.531 56.400 0.133 0.000 0.762 74 E CB 2.420 32.105 29.700 -0.025 0.000 1.166 74 E HN 0.444 nan 8.360 nan 0.000 0.415 75 Q N 2.092 122.067 119.800 0.292 0.000 2.323 75 Q HA 0.356 4.697 4.340 0.002 0.000 0.271 75 Q C -1.669 174.446 176.000 0.193 0.000 1.048 75 Q CA -0.695 55.287 55.803 0.300 0.000 0.792 75 Q CB 1.954 30.907 28.738 0.359 0.000 1.280 75 Q HN 0.383 nan 8.270 nan 0.000 0.441 76 V N 3.453 123.467 119.914 0.167 0.000 2.567 76 V HA 0.974 5.095 4.120 0.002 0.000 0.289 76 V C 0.683 176.841 176.094 0.108 0.000 1.049 76 V CA 0.663 63.041 62.300 0.129 0.000 0.969 76 V CB 0.869 32.756 31.823 0.106 0.000 0.995 76 V HN 0.953 nan 8.190 nan 0.000 0.471 77 G N 3.142 111.999 108.800 0.094 0.000 2.367 77 G HA2 0.504 4.465 3.960 0.002 0.000 0.272 77 G HA3 0.504 4.465 3.960 0.002 0.000 0.272 77 G C -0.645 174.295 174.900 0.067 0.000 1.271 77 G CA 0.072 45.206 45.100 0.057 0.000 0.893 77 G HN 1.001 nan 8.290 nan 0.000 0.485 78 T N -2.367 112.198 114.554 0.019 0.000 2.900 78 T HA 0.606 4.957 4.350 0.002 0.000 0.295 78 T C -0.725 173.963 174.700 -0.020 0.000 1.044 78 T CA -0.566 61.580 62.100 0.076 0.000 0.995 78 T CB 1.728 70.651 68.868 0.093 0.000 1.072 78 T HN 0.557 nan 8.240 nan 0.000 0.473 79 F N 3.075 123.049 119.950 0.039 0.000 2.668 79 F HA 0.232 4.760 4.527 0.001 0.000 0.365 79 F C 1.592 177.383 175.800 -0.015 0.000 1.165 79 F CA -0.264 57.741 58.000 0.007 0.000 1.344 79 F CB -0.982 38.024 39.000 0.009 0.000 1.658 79 F HN 0.731 nan 8.300 nan 0.000 0.620 80 T N -2.772 111.805 114.554 0.040 0.000 2.936 80 T HA 0.266 4.617 4.350 0.002 0.000 0.282 80 T C 0.392 175.075 174.700 -0.029 0.000 1.003 80 T CA -1.054 61.054 62.100 0.013 0.000 1.005 80 T CB 1.092 69.966 68.868 0.009 0.000 1.097 80 T HN 0.260 nan 8.240 nan 0.000 0.532 81 N N 1.447 120.119 118.700 -0.047 0.000 2.696 81 N HA -0.158 4.583 4.740 0.002 0.000 0.256 81 N C -0.565 174.870 175.510 -0.125 0.000 1.031 81 N CA 0.537 53.547 53.050 -0.068 0.000 0.730 81 N CB -0.964 37.532 38.487 0.016 0.000 0.894 81 N HN 0.760 nan 8.380 nan 0.000 0.544 82 Q N 0.105 119.766 119.800 -0.231 0.000 2.227 82 Q HA 0.441 4.782 4.340 0.002 0.000 0.245 82 Q C -0.519 175.163 176.000 -0.531 0.000 0.926 82 Q CA -0.135 55.536 55.803 -0.219 0.000 0.895 82 Q CB 0.883 29.550 28.738 -0.118 0.000 1.230 82 Q HN 0.350 nan 8.270 nan 0.000 0.450 83 H N 1.367 120.374 119.070 -0.104 0.000 3.021 83 H HA 0.252 4.809 4.556 0.001 0.000 0.293 83 H C -0.976 174.267 175.328 -0.140 0.000 1.244 83 H CA -0.336 55.645 56.048 -0.111 0.000 1.596 83 H CB 0.257 29.952 29.762 -0.112 0.000 1.720 83 H HN 0.459 nan 8.280 nan 0.000 0.537 84 L N -0.322 120.859 121.223 -0.071 0.000 2.783 84 L HA 0.547 4.888 4.340 0.002 0.000 0.265 84 L C -0.360 176.445 176.870 -0.110 0.000 1.398 84 L CA -0.276 54.492 54.840 -0.120 0.000 0.802 84 L CB 0.403 42.359 42.059 -0.171 0.000 1.126 84 L HN 0.327 nan 8.230 nan 0.000 0.529 85 N N 0.024 118.670 118.700 -0.089 0.000 2.282 85 N HA 0.189 4.930 4.740 0.002 0.000 0.185 85 N C 1.060 176.499 175.510 -0.120 0.000 1.099 85 N CA 0.202 53.199 53.050 -0.089 0.000 0.878 85 N CB 0.877 39.323 38.487 -0.069 0.000 0.993 85 N HN 0.645 nan 8.380 nan 0.000 0.481 86 G N -0.676 108.038 108.800 -0.142 0.000 2.736 86 G HA2 0.096 4.057 3.960 0.002 0.000 0.229 86 G HA3 0.096 4.057 3.960 0.002 0.000 0.229 86 G C 0.131 174.924 174.900 -0.178 0.000 1.380 86 G CA -0.202 44.762 45.100 -0.226 0.000 1.040 86 G HN 0.145 nan 8.290 nan 0.000 0.568 87 H N -0.346 118.699 119.070 -0.042 0.000 2.436 87 H HA 0.240 4.796 4.556 0.001 0.000 0.294 87 H C 1.260 176.554 175.328 -0.057 0.000 1.048 87 H CA 1.027 57.061 56.048 -0.024 0.000 1.353 87 H CB -0.018 29.756 29.762 0.020 0.000 1.414 87 H HN 0.400 nan 8.280 nan 0.000 0.536 88 A N 1.352 124.176 122.820 0.007 0.000 2.293 88 A HA 0.582 4.903 4.320 0.002 0.000 0.312 88 A C 0.755 178.193 177.584 -0.243 0.000 1.309 88 A CA -0.094 51.840 52.037 -0.171 0.000 0.839 88 A CB 0.664 19.566 19.000 -0.162 0.000 1.155 88 A HN 0.306 nan 8.150 nan 0.000 0.501 89 G N 1.045 109.661 108.800 -0.306 0.000 2.522 89 G HA2 0.705 4.666 3.960 0.002 0.000 0.304 89 G HA3 0.705 4.666 3.960 0.002 0.000 0.304 89 G C -0.328 174.406 174.900 -0.277 0.000 1.210 89 G CA -0.531 44.415 45.100 -0.258 0.000 0.960 89 G HN 1.488 nan 8.290 nan 0.000 0.497 90 L N -1.753 119.364 121.223 -0.175 0.000 2.518 90 L HA 0.770 5.111 4.340 0.002 0.000 0.257 90 L C -1.546 175.280 176.870 -0.074 0.000 0.980 90 L CA -1.215 53.526 54.840 -0.164 0.000 0.837 90 L CB 2.321 44.270 42.059 -0.183 0.000 1.410 90 L HN 0.481 nan 8.230 nan 0.000 0.410 91 I N 2.473 122.971 120.570 -0.119 0.000 2.437 91 I HA 0.402 4.573 4.170 0.002 0.000 0.279 91 I C -1.167 174.881 176.117 -0.115 0.000 1.028 91 I CA -0.332 60.902 61.300 -0.109 0.000 1.142 91 I CB 1.306 39.180 38.000 -0.210 0.000 1.266 91 I HN 0.607 nan 8.210 nan 0.000 0.461 92 L N 8.385 129.582 121.223 -0.044 0.000 2.422 92 L HA 0.448 4.789 4.340 0.002 0.000 0.256 92 L C -0.397 176.428 176.870 -0.074 0.000 1.202 92 L CA 0.283 55.080 54.840 -0.072 0.000 1.119 92 L CB -0.705 41.323 42.059 -0.052 0.000 1.383 92 L HN 0.522 nan 8.230 nan 0.000 0.411 93 N N 3.812 122.449 118.700 -0.106 0.000 2.841 93 N HA 0.215 4.956 4.740 0.002 0.000 0.257 93 N C -2.223 173.220 175.510 -0.112 0.000 1.396 93 N CA -1.147 51.847 53.050 -0.093 0.000 0.823 93 N CB 1.319 39.753 38.487 -0.088 0.000 1.162 93 N HN 0.125 nan 8.380 nan 0.000 0.503 94 P HA -0.281 nan 4.420 nan 0.000 0.209 94 P C 1.337 178.531 177.300 -0.176 0.000 1.080 94 P CA 1.927 64.934 63.100 -0.156 0.000 0.971 94 P CB 0.207 31.823 31.700 -0.140 0.000 0.768 95 R N -0.632 119.778 120.500 -0.150 0.000 2.377 95 R HA 0.134 4.475 4.340 0.002 0.000 0.207 95 R C 0.709 176.957 176.300 -0.086 0.000 1.075 95 R CA 1.431 57.437 56.100 -0.156 0.000 1.035 95 R CB -0.728 29.511 30.300 -0.101 0.000 0.857 95 R HN 0.219 nan 8.270 nan 0.000 0.475 96 A N -0.086 122.693 122.820 -0.068 0.000 3.077 96 A HA 0.405 4.726 4.320 0.002 0.000 0.179 96 A C -1.107 176.462 177.584 -0.025 0.000 0.929 96 A CA -0.465 51.568 52.037 -0.005 0.000 1.294 96 A CB -0.096 18.902 19.000 -0.002 0.000 1.984 96 A HN 0.156 nan 8.150 nan 0.000 0.732 97 L N 2.252 123.439 121.223 -0.060 0.000 2.565 97 L HA 0.414 4.755 4.340 0.002 0.000 0.275 97 L C -1.224 175.540 176.870 -0.176 0.000 1.137 97 L CA 0.514 55.275 54.840 -0.132 0.000 0.915 97 L CB -0.575 41.342 42.059 -0.237 0.000 1.232 97 L HN 0.472 nan 8.230 nan 0.000 0.473 98 D N 5.215 125.510 120.400 -0.175 0.000 2.473 98 D HA 0.484 5.125 4.640 0.002 0.000 0.253 98 D C -1.276 174.878 176.300 -0.244 0.000 1.233 98 D CA -0.135 53.739 54.000 -0.211 0.000 0.908 98 D CB 0.727 41.394 40.800 -0.222 0.000 1.170 98 D HN 0.394 nan 8.370 nan 0.000 0.558 99 L N 2.645 123.727 121.223 -0.235 0.000 2.371 99 L HA 0.633 4.974 4.340 0.002 0.000 0.262 99 L C -0.253 176.478 176.870 -0.231 0.000 1.006 99 L CA -0.957 53.753 54.840 -0.217 0.000 0.818 99 L CB 2.174 44.129 42.059 -0.174 0.000 1.354 99 L HN 0.023 nan 8.230 nan 0.000 0.415 100 R N 3.036 123.393 120.500 -0.239 0.000 2.451 100 R HA 0.626 4.967 4.340 0.002 0.000 0.307 100 R C -1.457 174.544 176.300 -0.499 0.000 0.965 100 R CA -0.573 55.297 56.100 -0.383 0.000 0.865 100 R CB 1.313 31.391 30.300 -0.369 0.000 1.174 100 R HN 0.503 nan 8.270 nan 0.000 0.455 101 L N 2.837 123.717 121.223 -0.572 0.000 2.305 101 L HA 0.581 4.921 4.340 0.002 0.000 0.284 101 L C -0.439 176.050 176.870 -0.635 0.000 1.013 101 L CA -0.756 53.792 54.840 -0.487 0.000 0.819 101 L CB 0.780 42.475 42.059 -0.607 0.000 1.227 101 L HN 0.311 nan 8.230 nan 0.000 0.417 102 F N 3.689 123.704 119.950 0.108 0.000 2.384 102 F HA 0.258 4.786 4.527 0.001 0.000 0.359 102 F C 1.138 177.027 175.800 0.149 0.000 1.143 102 F CA -0.746 57.311 58.000 0.095 0.000 1.216 102 F CB 0.494 39.569 39.000 0.125 0.000 1.512 102 F HN 0.389 nan 8.300 nan 0.000 0.573 103 L N 2.165 123.373 121.223 -0.025 0.000 2.051 103 L HA -0.306 4.035 4.340 0.002 0.000 0.214 103 L C 2.401 179.416 176.870 0.241 0.000 1.076 103 L CA 1.583 56.368 54.840 -0.092 0.000 0.758 103 L CB -1.140 40.818 42.059 -0.168 0.000 0.890 103 L HN 0.621 nan 8.230 nan 0.000 0.433 104 N N -0.184 118.655 118.700 0.232 0.000 2.635 104 N HA -0.216 4.525 4.740 0.002 0.000 0.191 104 N C 1.207 176.927 175.510 0.350 0.000 1.155 104 N CA 0.790 53.979 53.050 0.232 0.000 0.927 104 N CB -0.047 38.502 38.487 0.103 0.000 0.976 104 N HN 0.479 nan 8.380 nan 0.000 0.448 105 Q N -0.811 119.282 119.800 0.488 0.000 2.319 105 Q HA 0.084 4.425 4.340 0.002 0.000 0.209 105 Q C -0.532 175.753 176.000 0.476 0.000 0.884 105 Q CA 0.032 56.133 55.803 0.497 0.000 0.938 105 Q CB 0.041 29.000 28.738 0.368 0.000 1.098 105 Q HN 0.384 nan 8.270 nan 0.000 0.517 106 W N 0.882 122.297 121.300 0.192 0.000 2.387 106 W HA 0.442 5.103 4.660 0.002 0.000 0.310 106 W C 0.882 177.392 176.519 -0.016 0.000 1.181 106 W CA -0.305 57.098 57.345 0.097 0.000 1.333 106 W CB 0.487 29.990 29.460 0.072 0.000 1.286 106 W HN 0.030 nan 8.180 nan 0.000 0.455 107 A N 2.505 125.302 122.820 -0.039 0.000 1.969 107 A HA 0.292 4.613 4.320 0.002 0.000 0.205 107 A C 0.704 178.290 177.584 0.003 0.000 1.364 107 A CA 0.830 52.726 52.037 -0.235 0.000 0.756 107 A CB -0.310 18.328 19.000 -0.604 0.000 0.988 107 A HN 0.392 nan 8.150 nan 0.000 0.490 108 S N -1.245 114.538 115.700 0.138 0.000 2.570 108 S HA 0.729 5.200 4.470 0.002 0.000 0.286 108 S C -1.061 173.714 174.600 0.292 0.000 1.099 108 S CA -0.601 57.724 58.200 0.208 0.000 0.913 108 S CB 1.833 65.251 63.200 0.363 0.000 1.085 108 S HN 0.534 nan 8.310 nan 0.000 0.480 109 V N 1.799 121.762 119.914 0.081 0.000 2.709 109 V HA 0.720 4.841 4.120 0.002 0.000 0.308 109 V C -1.509 174.530 176.094 -0.092 0.000 1.062 109 V CA -0.558 61.679 62.300 -0.105 0.000 0.901 109 V CB 1.165 32.750 31.823 -0.397 0.000 1.003 109 V HN 0.894 nan 8.190 nan 0.000 0.425 110 F N 1.149 121.027 119.950 -0.120 0.000 2.599 110 F HA 0.565 5.093 4.527 0.002 0.000 0.311 110 F C -0.259 175.532 175.800 -0.016 0.000 1.076 110 F CA -0.830 57.170 58.000 0.000 0.000 0.937 110 F CB 1.910 40.964 39.000 0.089 0.000 1.282 110 F HN 0.592 nan 8.300 nan 0.000 0.460 111 H N 2.337 121.527 119.070 0.199 0.000 2.467 111 H HA 0.791 5.348 4.556 0.002 0.000 0.326 111 H C -1.143 174.309 175.328 0.208 0.000 1.094 111 H CA -0.217 55.942 56.048 0.185 0.000 1.253 111 H CB 0.797 30.707 29.762 0.247 0.000 1.439 111 H HN 0.492 nan 8.280 nan 0.000 0.479 112 I N 4.231 124.733 120.570 -0.114 0.000 2.686 112 I HA 0.237 4.408 4.170 0.002 0.000 0.295 112 I C -0.661 175.466 176.117 0.018 0.000 1.114 112 I CA -0.937 60.369 61.300 0.010 0.000 1.038 112 I CB 2.396 40.402 38.000 0.011 0.000 1.238 112 I HN 0.505 nan 8.210 nan 0.000 0.420 113 K N 4.205 124.678 120.400 0.122 0.000 2.291 113 K HA 0.316 4.637 4.320 0.002 0.000 0.242 113 K C -0.005 176.695 176.600 0.167 0.000 1.098 113 K CA -0.222 56.160 56.287 0.158 0.000 1.036 113 K CB 0.833 33.447 32.500 0.191 0.000 1.655 113 K HN 0.751 nan 8.250 nan 0.000 0.432 114 E N 1.318 121.631 120.200 0.187 0.000 2.905 114 E HA -0.083 4.268 4.350 0.002 0.000 0.240 114 E C 0.262 176.962 176.600 0.167 0.000 0.990 114 E CA 0.529 57.056 56.400 0.212 0.000 0.954 114 E CB -1.113 28.759 29.700 0.287 0.000 0.908 114 E HN 0.684 nan 8.360 nan 0.000 0.532 115 N N 2.194 121.004 118.700 0.183 0.000 2.256 115 N HA 0.427 5.168 4.740 0.002 0.000 0.277 115 N C 0.629 176.180 175.510 0.068 0.000 1.362 115 N CA 0.878 54.004 53.050 0.128 0.000 0.861 115 N CB -0.478 38.077 38.487 0.113 0.000 1.136 115 N HN 1.293 nan 8.380 nan 0.000 0.492 116 T N -1.002 113.583 114.554 0.052 0.000 2.937 116 T HA 0.843 5.194 4.350 0.002 0.000 0.283 116 T C 1.430 176.133 174.700 0.006 0.000 1.012 116 T CA 0.157 62.269 62.100 0.020 0.000 0.997 116 T CB 0.686 69.565 68.868 0.020 0.000 1.136 116 T HN 1.064 nan 8.240 nan 0.000 0.551 117 A N 0.529 123.343 122.820 -0.010 0.000 1.922 117 A HA 0.508 4.829 4.320 0.002 0.000 0.216 117 A C 2.264 179.843 177.584 -0.009 0.000 1.370 117 A CA 1.370 53.398 52.037 -0.015 0.000 0.627 117 A CB -1.017 17.967 19.000 -0.027 0.000 1.060 117 A HN 1.211 nan 8.150 nan 0.000 0.487 118 R N 0.489 120.981 120.500 -0.013 0.000 3.298 118 R HA 0.474 4.815 4.340 0.002 0.000 0.249 118 R C 0.882 177.182 176.300 -0.001 0.000 1.563 118 R CA 1.320 57.414 56.100 -0.009 0.000 1.378 118 R CB -1.884 28.407 30.300 -0.015 0.000 1.250 118 R HN 2.063 nan 8.270 nan 0.000 0.580 119 G N -2.477 106.327 108.800 0.007 0.000 2.288 119 G HA2 0.456 4.417 3.960 0.002 0.000 0.227 119 G HA3 0.456 4.417 3.960 0.002 0.000 0.227 119 G C -0.587 174.332 174.900 0.031 0.000 1.339 119 G CA 0.398 45.509 45.100 0.018 0.000 1.057 119 G HN 1.113 nan 8.290 nan 0.000 0.470 120 E N -0.923 119.300 120.200 0.039 0.000 2.404 120 E HA 0.927 5.278 4.350 0.002 0.000 0.264 120 E C -0.231 176.401 176.600 0.054 0.000 0.946 120 E CA -0.358 56.078 56.400 0.060 0.000 0.806 120 E CB 1.878 31.629 29.700 0.085 0.000 1.334 120 E HN 0.978 nan 8.360 nan 0.000 0.429 121 R N 0.346 120.897 120.500 0.085 0.000 2.518 121 R HA 0.352 4.693 4.340 0.002 0.000 0.287 121 R C -1.298 175.089 176.300 0.145 0.000 1.135 121 R CA -0.411 55.747 56.100 0.097 0.000 0.967 121 R CB 1.543 31.900 30.300 0.095 0.000 1.212 121 R HN 0.562 nan 8.270 nan 0.000 0.422 122 Q N 1.074 120.927 119.800 0.088 0.000 2.221 122 Q HA 0.605 4.946 4.340 0.002 0.000 0.242 122 Q C -0.757 175.268 176.000 0.043 0.000 0.940 122 Q CA -0.108 55.735 55.803 0.066 0.000 0.896 122 Q CB 2.026 30.782 28.738 0.029 0.000 1.226 122 Q HN 0.701 nan 8.270 nan 0.000 0.463 123 S N -0.367 115.302 115.700 -0.051 0.000 2.611 123 S HA 0.613 5.084 4.470 0.002 0.000 0.270 123 S C -1.461 173.038 174.600 -0.168 0.000 1.131 123 S CA -0.928 57.214 58.200 -0.097 0.000 0.826 123 S CB 0.331 63.121 63.200 -0.683 0.000 1.095 123 S HN 0.440 nan 8.310 nan 0.000 0.461 124 I N 1.585 122.101 120.570 -0.091 0.000 2.418 124 I HA 0.433 4.604 4.170 0.002 0.000 0.287 124 I C -0.616 175.334 176.117 -0.279 0.000 1.008 124 I CA -0.406 60.770 61.300 -0.206 0.000 1.104 124 I CB 1.959 39.822 38.000 -0.229 0.000 1.264 124 I HN 0.631 nan 8.210 nan 0.000 0.438 125 Q N 5.959 125.531 119.800 -0.379 0.000 2.340 125 Q HA 0.581 4.922 4.340 0.002 0.000 0.268 125 Q C -1.511 174.070 176.000 -0.698 0.000 1.031 125 Q CA -0.716 54.822 55.803 -0.442 0.000 0.804 125 Q CB 2.739 31.249 28.738 -0.381 0.000 1.286 125 Q HN 0.376 nan 8.270 nan 0.000 0.448 126 F N 1.480 121.091 119.950 -0.566 0.000 2.458 126 F HA 0.618 5.146 4.527 0.002 0.000 0.330 126 F C -0.358 174.929 175.800 -0.856 0.000 1.082 126 F CA -0.752 56.953 58.000 -0.492 0.000 0.995 126 F CB 0.904 39.687 39.000 -0.361 0.000 1.170 126 F HN 0.387 nan 8.300 nan 0.000 0.478 127 F N 0.231 120.181 119.950 -0.001 0.000 2.603 127 F HA 0.362 4.890 4.527 0.001 0.000 0.317 127 F C 0.005 175.731 175.800 -0.123 0.000 1.066 127 F CA -1.215 56.736 58.000 -0.081 0.000 0.941 127 F CB 1.209 40.179 39.000 -0.050 0.000 1.291 127 F HN 0.463 nan 8.300 nan 0.000 0.472 128 D N -0.693 119.759 120.400 0.086 0.000 2.414 128 D HA 0.058 4.699 4.640 0.002 0.000 0.251 128 D C 0.568 176.900 176.300 0.054 0.000 1.252 128 D CA -0.022 54.006 54.000 0.047 0.000 0.999 128 D CB 0.251 41.098 40.800 0.078 0.000 1.093 128 D HN 0.621 nan 8.370 nan 0.000 0.515 129 H N -1.375 117.748 119.070 0.088 0.000 2.462 129 H HA 0.007 4.564 4.556 0.002 0.000 0.292 129 H C 1.559 176.918 175.328 0.052 0.000 1.049 129 H CA 1.309 57.404 56.048 0.078 0.000 1.334 129 H CB 0.086 29.893 29.762 0.076 0.000 1.404 129 H HN 0.425 nan 8.280 nan 0.000 0.544 130 Q N -0.696 119.197 119.800 0.155 0.000 2.435 130 Q HA 0.087 4.428 4.340 0.002 0.000 0.207 130 Q C 1.048 177.074 176.000 0.044 0.000 0.956 130 Q CA 0.577 56.433 55.803 0.087 0.000 0.917 130 Q CB 0.759 29.544 28.738 0.077 0.000 0.997 130 Q HN 0.644 nan 8.270 nan 0.000 0.497 131 G N 1.233 110.059 108.800 0.043 0.000 2.159 131 G HA2 -0.161 3.800 3.960 0.002 0.000 0.227 131 G HA3 -0.161 3.800 3.960 0.002 0.000 0.227 131 G C -0.603 174.317 174.900 0.033 0.000 0.986 131 G CA -0.089 45.000 45.100 -0.018 0.000 0.651 131 G HN 0.249 nan 8.290 nan 0.000 0.523 132 D N 0.858 121.323 120.400 0.108 0.000 2.210 132 D HA 0.633 5.274 4.640 0.002 0.000 0.249 132 D C 0.805 177.241 176.300 0.225 0.000 1.062 132 D CA 0.600 54.685 54.000 0.142 0.000 0.891 132 D CB 1.422 42.268 40.800 0.078 0.000 1.186 132 D HN 0.653 nan 8.370 nan 0.000 0.432 133 A N 1.888 124.847 122.820 0.232 0.000 2.540 133 A HA 0.162 4.483 4.320 0.002 0.000 0.239 133 A C 0.893 178.397 177.584 -0.133 0.000 1.061 133 A CA 0.190 52.218 52.037 -0.015 0.000 0.758 133 A CB 0.108 19.090 19.000 -0.030 0.000 0.991 133 A HN 0.705 nan 8.150 nan 0.000 0.502 134 L N 0.943 121.975 121.223 -0.318 0.000 2.435 134 L HA 0.385 4.726 4.340 0.002 0.000 0.195 134 L C -0.010 176.678 176.870 -0.303 0.000 1.072 134 L CA 0.409 55.011 54.840 -0.396 0.000 0.833 134 L CB 0.125 41.649 42.059 -0.892 0.000 1.081 134 L HN 0.609 nan 8.230 nan 0.000 0.485 135 L N -0.398 120.652 121.223 -0.288 0.000 2.505 135 L HA 0.428 4.768 4.340 0.002 0.000 0.259 135 L C -1.627 175.274 176.870 0.052 0.000 0.952 135 L CA -0.302 54.499 54.840 -0.065 0.000 0.840 135 L CB 2.054 44.092 42.059 -0.034 0.000 1.358 135 L HN -0.094 nan 8.230 nan 0.000 0.409 136 K N 3.503 123.950 120.400 0.078 0.000 2.502 136 K HA 0.619 4.940 4.320 0.002 0.000 0.254 136 K C -1.604 175.037 176.600 0.068 0.000 0.947 136 K CA -0.720 55.565 56.287 -0.004 0.000 0.834 136 K CB 2.529 34.994 32.500 -0.057 0.000 1.112 136 K HN 0.382 nan 8.250 nan 0.000 0.427 137 V N 5.313 125.270 119.914 0.071 0.000 2.311 137 V HA 0.375 4.496 4.120 0.002 0.000 0.275 137 V C -1.449 174.724 176.094 0.131 0.000 1.022 137 V CA -0.391 62.045 62.300 0.227 0.000 0.830 137 V CB -0.000 32.032 31.823 0.349 0.000 1.012 137 V HN 0.557 nan 8.190 nan 0.000 0.452 138 Y N 4.770 125.208 120.300 0.231 0.000 2.323 138 Y HA 0.703 5.254 4.550 0.002 0.000 0.331 138 Y C 0.845 176.755 175.900 0.016 0.000 1.092 138 Y CA 0.154 58.324 58.100 0.117 0.000 1.150 138 Y CB 1.671 40.170 38.460 0.065 0.000 1.200 138 Y HN 0.824 nan 8.280 nan 0.000 0.472 139 A N 2.206 124.970 122.820 -0.093 0.000 2.371 139 A HA 0.555 4.876 4.320 0.002 0.000 0.257 139 A C 0.426 177.945 177.584 -0.108 0.000 1.089 139 A CA 0.019 51.853 52.037 -0.339 0.000 0.794 139 A CB 0.015 18.464 19.000 -0.918 0.000 1.029 139 A HN 0.784 nan 8.150 nan 0.000 0.488 140 T N -1.632 112.882 114.554 -0.067 0.000 2.804 140 T HA 0.402 4.753 4.350 0.002 0.000 0.272 140 T C 0.138 174.812 174.700 -0.043 0.000 0.986 140 T CA -0.276 61.807 62.100 -0.027 0.000 0.999 140 T CB 0.826 69.704 68.868 0.016 0.000 1.307 140 T HN 0.419 nan 8.240 nan 0.000 0.586 141 D N 0.010 120.396 120.400 -0.024 0.000 2.371 141 D HA 0.014 4.655 4.640 0.002 0.000 0.221 141 D C 1.094 177.389 176.300 -0.008 0.000 0.986 141 D CA 0.719 54.706 54.000 -0.021 0.000 0.899 141 D CB -0.158 40.633 40.800 -0.016 0.000 0.902 141 D HN 0.566 nan 8.370 nan 0.000 0.530 142 N N -0.569 118.133 118.700 0.004 0.000 2.205 142 N HA 0.014 4.755 4.740 0.002 0.000 0.201 142 N C -0.246 175.284 175.510 0.033 0.000 1.128 142 N CA -0.032 53.031 53.050 0.021 0.000 0.867 142 N CB 0.846 39.353 38.487 0.033 0.000 0.996 142 N HN -0.111 nan 8.380 nan 0.000 0.503 143 T N 0.825 115.388 114.554 0.014 0.000 2.851 143 T HA -0.001 4.350 4.350 0.002 0.000 0.298 143 T C -0.214 174.509 174.700 0.040 0.000 0.977 143 T CA -0.002 62.117 62.100 0.032 0.000 1.126 143 T CB 1.241 70.075 68.868 -0.058 0.000 0.916 143 T HN 0.045 nan 8.240 nan 0.000 0.529 144 D N 3.537 123.996 120.400 0.098 0.000 2.383 144 D HA 0.074 4.715 4.640 0.002 0.000 0.245 144 D C 1.136 177.523 176.300 0.145 0.000 1.263 144 D CA -0.337 53.724 54.000 0.102 0.000 0.936 144 D CB 0.330 41.196 40.800 0.110 0.000 1.053 144 D HN 0.211 nan 8.370 nan 0.000 0.507 145 M N 2.826 122.482 119.600 0.094 0.000 2.630 145 M HA 0.036 4.517 4.480 0.002 0.000 0.254 145 M C 1.742 178.143 176.300 0.167 0.000 1.092 145 M CA 0.352 55.728 55.300 0.127 0.000 1.087 145 M CB -1.078 31.541 32.600 0.032 0.000 1.453 145 M HN 0.524 nan 8.290 nan 0.000 0.509 146 A N 0.082 122.976 122.820 0.123 0.000 1.898 146 A HA 0.179 4.500 4.320 0.002 0.000 0.214 146 A C 2.390 180.040 177.584 0.110 0.000 1.183 146 A CA 1.559 53.653 52.037 0.095 0.000 0.622 146 A CB -0.608 18.429 19.000 0.063 0.000 0.824 146 A HN 0.429 nan 8.150 nan 0.000 0.444 147 A N -1.589 121.313 122.820 0.135 0.000 1.970 147 A HA -0.088 4.233 4.320 0.002 0.000 0.216 147 A C 2.042 179.720 177.584 0.156 0.000 1.170 147 A CA 1.104 53.214 52.037 0.121 0.000 0.645 147 A CB -0.752 18.320 19.000 0.120 0.000 0.816 147 A HN 0.822 nan 8.150 nan 0.000 0.447 148 W N 1.455 122.779 121.300 0.040 0.000 2.363 148 W HA -0.131 4.531 4.660 0.002 0.000 0.296 148 W C 1.839 178.375 176.519 0.028 0.000 1.212 148 W CA 1.811 59.189 57.345 0.055 0.000 1.260 148 W CB -0.395 29.112 29.460 0.079 0.000 1.131 148 W HN 0.393 nan 8.180 nan 0.000 0.530 149 S N 0.656 116.505 115.700 0.248 0.000 2.368 149 S HA -0.183 4.288 4.470 0.002 0.000 0.224 149 S C 1.476 176.067 174.600 -0.015 0.000 1.029 149 S CA 1.593 59.856 58.200 0.106 0.000 0.988 149 S CB -0.338 62.918 63.200 0.093 0.000 0.838 149 S HN 0.350 nan 8.310 nan 0.000 0.462 150 E N 0.975 121.170 120.200 -0.008 0.000 2.106 150 E HA -0.056 4.295 4.350 0.002 0.000 0.192 150 E C 2.120 178.664 176.600 -0.094 0.000 0.984 150 E CA 0.647 57.014 56.400 -0.055 0.000 0.806 150 E CB -0.240 29.441 29.700 -0.033 0.000 0.750 150 E HN 0.393 nan 8.360 nan 0.000 0.458 151 L N 0.963 122.140 121.223 -0.076 0.000 2.083 151 L HA -0.176 4.165 4.340 0.002 0.000 0.209 151 L C 2.329 179.173 176.870 -0.043 0.000 1.083 151 L CA 0.785 55.597 54.840 -0.046 0.000 0.752 151 L CB -0.040 41.958 42.059 -0.101 0.000 0.899 151 L HN 0.162 nan 8.230 nan 0.000 0.433 152 L N 0.390 121.516 121.223 -0.162 0.000 2.027 152 L HA -0.087 4.254 4.340 0.002 0.000 0.206 152 L C 2.662 179.428 176.870 -0.173 0.000 1.074 152 L CA 2.022 56.751 54.840 -0.185 0.000 0.745 152 L CB -0.914 40.971 42.059 -0.290 0.000 0.898 152 L HN 0.276 nan 8.230 nan 0.000 0.433 153 A N -0.867 121.842 122.820 -0.184 0.000 1.978 153 A HA -0.230 4.091 4.320 0.002 0.000 0.220 153 A C 2.497 179.939 177.584 -0.237 0.000 1.170 153 A CA 1.765 53.683 52.037 -0.199 0.000 0.636 153 A CB -0.551 18.350 19.000 -0.165 0.000 0.810 153 A HN 0.465 nan 8.150 nan 0.000 0.448 154 R N -2.235 118.077 120.500 -0.313 0.000 2.093 154 R HA 0.016 4.357 4.340 0.002 0.000 0.224 154 R C 0.888 176.780 176.300 -0.680 0.000 1.101 154 R CA 1.365 57.135 56.100 -0.550 0.000 0.979 154 R CB -0.113 29.713 30.300 -0.791 0.000 0.877 154 R HN 0.576 nan 8.270 nan 0.000 0.441 155 F N -0.527 119.352 119.950 -0.119 0.000 2.720 155 F HA 0.263 4.791 4.527 0.001 0.000 0.301 155 F C 0.927 176.673 175.800 -0.091 0.000 1.103 155 F CA -0.581 57.362 58.000 -0.095 0.000 1.291 155 F CB 0.251 39.189 39.000 -0.104 0.000 1.086 155 F HN -0.106 nan 8.300 nan 0.000 0.592 156 I N 1.121 121.685 120.570 -0.009 0.000 2.752 156 I HA 0.055 4.226 4.170 0.002 0.000 0.287 156 I C -0.059 176.028 176.117 -0.050 0.000 1.188 156 I CA 0.946 62.214 61.300 -0.054 0.000 1.427 156 I CB 0.468 38.353 38.000 -0.192 0.000 1.365 156 I HN 0.048 nan 8.210 nan 0.000 0.585 157 T N 5.534 120.081 114.554 -0.011 0.000 2.896 157 T HA 0.267 4.618 4.350 0.002 0.000 0.297 157 T C -0.098 174.577 174.700 -0.043 0.000 1.108 157 T CA -0.574 61.495 62.100 -0.052 0.000 1.004 157 T CB 1.738 70.563 68.868 -0.072 0.000 1.159 157 T HN 0.522 nan 8.240 nan 0.000 0.499 158 D N 0.195 120.543 120.400 -0.086 0.000 2.389 158 D HA 0.102 4.743 4.640 0.002 0.000 0.206 158 D C 1.445 177.707 176.300 -0.063 0.000 1.055 158 D CA 0.281 54.251 54.000 -0.049 0.000 0.856 158 D CB 0.625 41.393 40.800 -0.054 0.000 0.957 158 D HN 0.555 nan 8.370 nan 0.000 0.509 159 E N 1.144 121.265 120.200 -0.131 0.000 1.963 159 E HA -0.212 4.139 4.350 0.002 0.000 0.215 159 E C 0.420 177.025 176.600 0.008 0.000 0.993 159 E CA 0.967 57.303 56.400 -0.107 0.000 0.880 159 E CB -0.065 29.459 29.700 -0.294 0.000 0.811 159 E HN 0.010 nan 8.360 nan 0.000 0.539 160 N N 0.124 118.894 118.700 0.118 0.000 2.858 160 N HA -0.144 4.597 4.740 0.002 0.000 0.247 160 N C -1.185 174.477 175.510 0.253 0.000 1.092 160 N CA 0.943 54.060 53.050 0.111 0.000 0.675 160 N CB -1.446 36.985 38.487 -0.094 0.000 0.959 160 N HN 0.205 nan 8.380 nan 0.000 0.558 161 T N 0.637 115.362 114.554 0.285 0.000 2.918 161 T HA 0.419 4.770 4.350 0.002 0.000 0.302 161 T C -2.036 172.882 174.700 0.364 0.000 1.045 161 T CA -1.038 61.224 62.100 0.271 0.000 1.114 161 T CB 0.577 69.559 68.868 0.190 0.000 0.965 161 T HN 0.247 nan 8.240 nan 0.000 0.540 162 P HA 0.156 nan 4.420 nan 0.000 0.269 162 P C -0.254 177.027 177.300 -0.031 0.000 1.217 162 P CA -0.222 62.835 63.100 -0.072 0.000 0.783 162 P CB 0.504 32.129 31.700 -0.126 0.000 0.898 163 L N -0.223 120.918 121.223 -0.135 0.000 2.488 163 L HA 0.623 4.964 4.340 0.002 0.000 0.249 163 L C 1.480 178.334 176.870 -0.026 0.000 1.151 163 L CA -0.651 54.163 54.840 -0.044 0.000 0.806 163 L CB -0.361 41.660 42.059 -0.063 0.000 1.261 163 L HN 0.448 nan 8.230 nan 0.000 0.484 164 E N 0.337 120.548 120.200 0.019 0.000 3.508 164 E HA 0.789 5.140 4.350 0.002 0.000 0.199 164 E C -0.527 176.110 176.600 0.061 0.000 0.811 164 E CA -0.431 55.999 56.400 0.050 0.000 1.314 164 E CB 0.317 30.078 29.700 0.101 0.000 1.856 164 E HN 0.499 nan 8.360 nan 0.000 0.373 165 L N -2.247 119.034 121.223 0.097 0.000 2.194 165 L HA 0.904 5.245 4.340 0.002 0.000 0.248 165 L C 0.365 177.300 176.870 0.108 0.000 1.071 165 L CA -0.665 54.224 54.840 0.080 0.000 0.901 165 L CB 1.518 43.604 42.059 0.046 0.000 1.497 165 L HN 0.805 nan 8.230 nan 0.000 0.442 173 V N 1.525 121.419 119.914 -0.034 0.000 3.012 173 V HA 0.894 5.015 4.120 0.002 0.000 0.307 173 V C 0.100 176.160 176.094 -0.056 0.000 1.166 173 V CA 0.635 62.909 62.300 -0.043 0.000 0.974 173 V CB 2.242 34.034 31.823 -0.052 0.000 1.040 173 V HN 1.892 nan 8.190 nan 0.000 0.428 174 Q N 1.738 121.502 119.800 -0.060 0.000 2.259 174 Q HA 0.762 5.103 4.340 0.002 0.000 0.249 174 Q C -0.222 175.719 176.000 -0.097 0.000 0.914 174 Q CA -0.201 55.564 55.803 -0.063 0.000 0.904 174 Q CB 1.562 30.269 28.738 -0.051 0.000 1.213 174 Q HN 0.869 nan 8.270 nan 0.000 0.428 175 T N 1.632 116.130 114.554 -0.094 0.000 2.907 175 T HA 0.744 5.095 4.350 0.002 0.000 0.292 175 T C -0.390 174.255 174.700 -0.092 0.000 1.043 175 T CA -0.603 61.417 62.100 -0.134 0.000 1.003 175 T CB 1.028 69.824 68.868 -0.120 0.000 1.084 175 T HN 0.827 nan 8.240 nan 0.000 0.483 176 R N 0.705 121.140 120.500 -0.108 0.000 2.902 176 R HA 0.889 5.230 4.340 0.002 0.000 0.258 176 R C -0.143 176.237 176.300 0.134 0.000 1.071 176 R CA -1.116 54.986 56.100 0.004 0.000 1.024 176 R CB 0.857 31.162 30.300 0.008 0.000 1.184 176 R HN 0.628 nan 8.270 nan 0.000 0.492 177 A N 0.961 123.844 122.820 0.106 0.000 2.475 177 A HA 0.043 4.364 4.320 0.002 0.000 0.239 177 A C -0.317 177.336 177.584 0.116 0.000 1.087 177 A CA 0.148 52.239 52.037 0.089 0.000 0.779 177 A CB -0.036 18.990 19.000 0.044 0.000 1.036 177 A HN 0.849 nan 8.150 nan 0.000 0.506 178 D N -0.168 120.237 120.400 0.009 0.000 2.384 178 D HA 0.448 5.088 4.640 0.002 0.000 0.268 178 D C 1.475 177.711 176.300 -0.105 0.000 1.288 178 D CA 1.522 55.450 54.000 -0.120 0.000 1.013 178 D CB -0.880 39.854 40.800 -0.110 0.000 0.919 178 D HN 1.285 nan 8.370 nan 0.000 0.270 179 A N -0.712 122.065 122.820 -0.072 0.000 5.327 179 A HA -0.222 4.099 4.320 0.002 0.000 0.280 179 A C 1.062 178.609 177.584 -0.061 0.000 2.126 179 A CA 1.732 53.740 52.037 -0.049 0.000 0.716 179 A CB -1.887 17.096 19.000 -0.028 0.000 1.154 179 A HN 0.504 nan 8.150 nan 0.000 0.349 180 T N -0.366 114.162 114.554 -0.044 0.000 3.442 180 T HA 0.451 4.802 4.350 0.002 0.000 0.295 180 T C 0.916 175.607 174.700 -0.015 0.000 1.007 180 T CA 1.291 63.371 62.100 -0.034 0.000 0.962 180 T CB -0.780 68.075 68.868 -0.021 0.000 1.187 180 T HN 2.025 nan 8.240 nan 0.000 0.490 181 V N -0.777 119.119 119.914 -0.029 0.000 3.129 181 V HA 0.142 4.263 4.120 0.002 0.000 0.259 181 V C 2.124 178.234 176.094 0.028 0.000 1.116 181 V CA 0.775 63.084 62.300 0.015 0.000 1.127 181 V CB -0.814 31.030 31.823 0.035 0.000 0.742 181 V HN 0.354 nan 8.190 nan 0.000 0.474 182 V N 0.982 120.866 119.914 -0.050 0.000 2.407 182 V HA -0.246 3.875 4.120 0.002 0.000 0.248 182 V C 2.671 178.881 176.094 0.193 0.000 1.055 182 V CA 2.580 64.882 62.300 0.004 0.000 1.049 182 V CB -0.617 31.158 31.823 -0.080 0.000 0.662 182 V HN 0.711 nan 8.190 nan 0.000 0.455 183 E N 0.235 120.506 120.200 0.118 0.000 2.152 183 E HA -0.243 4.108 4.350 0.002 0.000 0.192 183 E C 2.312 179.010 176.600 0.163 0.000 0.983 183 E CA 1.134 57.601 56.400 0.111 0.000 0.818 183 E CB 0.020 29.715 29.700 -0.008 0.000 0.758 183 E HN 0.853 nan 8.360 nan 0.000 0.467 184 Q N -0.040 119.838 119.800 0.130 0.000 2.137 184 Q HA -0.089 4.252 4.340 0.002 0.000 0.198 184 Q C 1.781 177.888 176.000 0.177 0.000 0.960 184 Q CA 1.029 56.912 55.803 0.132 0.000 0.847 184 Q CB -0.144 28.647 28.738 0.089 0.000 0.915 184 Q HN 0.248 nan 8.270 nan 0.000 0.448 185 E N 0.275 120.591 120.200 0.193 0.000 2.150 185 E HA -0.151 4.200 4.350 0.002 0.000 0.193 185 E C 1.603 178.367 176.600 0.272 0.000 0.985 185 E CA 0.760 57.281 56.400 0.202 0.000 0.814 185 E CB -0.167 29.658 29.700 0.208 0.000 0.752 185 E HN 0.480 nan 8.360 nan 0.000 0.466 186 W N 2.152 123.532 121.300 0.133 0.000 2.354 186 W HA -0.115 4.546 4.660 0.002 0.000 0.315 186 W C 1.613 178.214 176.519 0.137 0.000 1.206 186 W CA 1.298 58.745 57.345 0.171 0.000 1.290 186 W CB -0.284 29.287 29.460 0.185 0.000 1.152 186 W HN -0.078 nan 8.180 nan 0.000 0.489 187 R N 0.244 121.045 120.500 0.503 0.000 2.341 187 R HA -0.052 4.289 4.340 0.002 0.000 0.213 187 R C 2.005 178.440 176.300 0.225 0.000 1.082 187 R CA 0.933 57.259 56.100 0.378 0.000 1.017 187 R CB -0.434 30.031 30.300 0.275 0.000 0.860 187 R HN 0.109 nan 8.270 nan 0.000 0.473 188 A N 0.359 123.289 122.820 0.184 0.000 2.220 188 A HA 0.168 4.489 4.320 0.002 0.000 0.211 188 A C 0.860 178.486 177.584 0.070 0.000 1.176 188 A CA -0.198 51.906 52.037 0.112 0.000 0.834 188 A CB 0.120 19.183 19.000 0.105 0.000 0.868 188 A HN 0.091 nan 8.150 nan 0.000 0.488 189 M N 0.332 119.970 119.600 0.063 0.000 2.250 189 M HA 0.104 4.585 4.480 0.002 0.000 0.325 189 M C 1.212 177.500 176.300 -0.019 0.000 1.084 189 M CA 1.048 56.358 55.300 0.017 0.000 1.161 189 M CB 0.408 33.000 32.600 -0.013 0.000 1.481 189 M HN 0.363 nan 8.290 nan 0.000 0.449 190 T N -3.737 110.810 114.554 -0.011 0.000 3.058 190 T HA 0.223 4.574 4.350 0.002 0.000 0.278 190 T C -0.290 174.398 174.700 -0.020 0.000 0.974 190 T CA -0.453 61.633 62.100 -0.023 0.000 0.893 190 T CB 0.312 69.177 68.868 -0.005 0.000 1.138 190 T HN 0.723 nan 8.240 nan 0.000 0.529 191 D N 1.307 121.705 120.400 -0.003 0.000 2.966 191 D HA 0.153 4.794 4.640 0.002 0.000 0.222 191 D C 1.368 177.694 176.300 0.045 0.000 1.292 191 D CA -0.314 53.697 54.000 0.019 0.000 0.907 191 D CB 2.789 43.617 40.800 0.046 0.000 1.621 191 D HN 0.001 nan 8.370 nan 0.000 0.557 192 V N 2.698 122.635 119.914 0.039 0.000 2.660 192 V HA -0.216 3.905 4.120 0.002 0.000 0.257 192 V C 1.768 177.964 176.094 0.169 0.000 1.088 192 V CA 1.878 64.216 62.300 0.063 0.000 1.106 192 V CB -0.996 30.861 31.823 0.056 0.000 0.686 192 V HN 0.650 nan 8.190 nan 0.000 0.481 193 H N 0.373 119.501 119.070 0.097 0.000 2.555 193 H HA 0.129 4.685 4.556 0.001 0.000 0.269 193 H C 2.166 177.586 175.328 0.153 0.000 0.988 193 H CA 1.352 57.486 56.048 0.143 0.000 1.178 193 H CB -0.092 29.742 29.762 0.120 0.000 1.373 193 H HN 0.589 nan 8.280 nan 0.000 0.588 194 Q N -1.152 118.725 119.800 0.129 0.000 2.436 194 Q HA -0.086 4.255 4.340 0.002 0.000 0.209 194 Q C 1.252 177.294 176.000 0.070 0.000 0.965 194 Q CA 0.452 56.302 55.803 0.078 0.000 0.910 194 Q CB -0.004 28.774 28.738 0.067 0.000 0.980 194 Q HN 0.438 nan 8.270 nan 0.000 0.491 195 F N 0.390 120.278 119.950 -0.104 0.000 2.216 195 F HA -0.201 4.327 4.527 0.002 0.000 0.300 195 F C 1.662 177.388 175.800 -0.122 0.000 1.085 195 F CA 0.818 58.712 58.000 -0.177 0.000 1.326 195 F CB -0.203 38.666 39.000 -0.218 0.000 1.027 195 F HN 0.061 nan 8.300 nan 0.000 0.497 196 F N 1.064 120.859 119.950 -0.259 0.000 2.102 196 F HA -0.189 4.338 4.527 0.001 0.000 0.298 196 F C 2.817 178.436 175.800 -0.302 0.000 1.105 196 F CA 2.337 60.133 58.000 -0.340 0.000 1.239 196 F CB -1.068 37.704 39.000 -0.380 0.000 0.991 196 F HN 0.064 nan 8.300 nan 0.000 0.474 197 T N -0.556 114.022 114.554 0.040 0.000 2.759 197 T HA -0.274 4.077 4.350 0.002 0.000 0.269 197 T C 2.147 176.740 174.700 -0.178 0.000 1.042 197 T CA 1.622 63.710 62.100 -0.020 0.000 1.140 197 T CB -1.103 67.787 68.868 0.036 0.000 0.864 197 T HN 0.500 nan 8.240 nan 0.000 0.455 198 L N 0.143 121.244 121.223 -0.203 0.000 2.046 198 L HA 0.075 4.416 4.340 0.002 0.000 0.208 198 L C 2.547 179.264 176.870 -0.255 0.000 1.077 198 L CA 1.360 56.095 54.840 -0.176 0.000 0.747 198 L CB -0.349 41.618 42.059 -0.154 0.000 0.896 198 L HN 0.290 nan 8.230 nan 0.000 0.432 199 L N -0.285 120.632 121.223 -0.510 0.000 2.027 199 L HA -0.215 4.126 4.340 0.002 0.000 0.206 199 L C 2.667 179.282 176.870 -0.426 0.000 1.074 199 L CA 1.217 55.739 54.840 -0.529 0.000 0.745 199 L CB -0.565 41.052 42.059 -0.737 0.000 0.898 199 L HN 0.183 nan 8.230 nan 0.000 0.433 200 K N 0.461 120.551 120.400 -0.517 0.000 2.057 200 K HA -0.191 4.130 4.320 0.002 0.000 0.207 200 K C 2.197 178.633 176.600 -0.274 0.000 1.049 200 K CA 1.309 57.360 56.287 -0.393 0.000 0.931 200 K CB -0.202 32.094 32.500 -0.341 0.000 0.714 200 K HN 0.031 nan 8.250 nan 0.000 0.440 201 R N -0.920 119.402 120.500 -0.296 0.000 2.285 201 R HA -0.095 4.246 4.340 0.002 0.000 0.213 201 R C 0.531 176.489 176.300 -0.570 0.000 1.068 201 R CA 1.482 57.345 56.100 -0.395 0.000 1.004 201 R CB -0.039 29.994 30.300 -0.445 0.000 0.873 201 R HN 0.399 nan 8.270 nan 0.000 0.467 202 H N -1.887 117.095 119.070 -0.146 0.000 3.398 202 H HA 0.220 4.778 4.556 0.002 0.000 0.260 202 H C -0.496 174.753 175.328 -0.131 0.000 1.189 202 H CA -0.117 55.859 56.048 -0.119 0.000 1.145 202 H CB 0.612 30.309 29.762 -0.108 0.000 1.599 202 H HN 0.174 nan 8.280 nan 0.000 0.615 203 N N 1.475 120.122 118.700 -0.089 0.000 2.756 203 N HA -0.168 4.573 4.740 0.002 0.000 0.248 203 N C -1.139 174.302 175.510 -0.115 0.000 1.062 203 N CA 0.105 53.089 53.050 -0.110 0.000 0.696 203 N CB -0.731 37.712 38.487 -0.073 0.000 0.946 203 N HN 0.309 nan 8.380 nan 0.000 0.548 204 L N 0.741 121.866 121.223 -0.163 0.000 2.342 204 L HA 0.445 4.786 4.340 0.002 0.000 0.271 204 L C 0.853 177.565 176.870 -0.263 0.000 1.008 204 L CA -0.642 54.084 54.840 -0.189 0.000 0.818 204 L CB 1.969 43.916 42.059 -0.187 0.000 1.296 204 L HN -0.028 nan 8.230 nan 0.000 0.427 205 T N 0.715 115.120 114.554 -0.249 0.000 2.849 205 T HA 0.210 4.560 4.350 0.002 0.000 0.284 205 T C 1.282 175.728 174.700 -0.423 0.000 1.004 205 T CA -0.447 61.488 62.100 -0.276 0.000 1.021 205 T CB 1.135 69.872 68.868 -0.219 0.000 1.013 205 T HN 0.533 nan 8.240 nan 0.000 0.527 206 R N 0.704 120.918 120.500 -0.476 0.000 2.091 206 R HA -0.134 4.207 4.340 0.002 0.000 0.238 206 R C 2.487 177.918 176.300 -1.449 0.000 1.136 206 R CA 1.522 57.140 56.100 -0.802 0.000 0.959 206 R CB -0.157 29.881 30.300 -0.437 0.000 0.856 206 R HN 0.660 nan 8.270 nan 0.000 0.437 207 Q N 0.414 119.583 119.800 -1.051 0.000 2.224 207 Q HA -0.153 4.188 4.340 0.002 0.000 0.203 207 Q C 2.051 177.725 176.000 -0.542 0.000 0.970 207 Q CA 1.134 56.404 55.803 -0.887 0.000 0.865 207 Q CB 0.099 28.490 28.738 -0.580 0.000 0.922 207 Q HN 0.477 nan 8.270 nan 0.000 0.445 208 Q N -0.074 119.476 119.800 -0.417 0.000 2.123 208 Q HA -0.060 4.281 4.340 0.002 0.000 0.199 208 Q C 2.105 177.977 176.000 -0.213 0.000 0.966 208 Q CA 1.103 56.760 55.803 -0.243 0.000 0.845 208 Q CB -0.080 28.544 28.738 -0.190 0.000 0.907 208 Q HN 0.353 nan 8.270 nan 0.000 0.439 209 A N 0.599 123.249 122.820 -0.284 0.000 1.898 209 A HA -0.150 4.171 4.320 0.002 0.000 0.216 209 A C 1.681 179.310 177.584 0.074 0.000 1.181 209 A CA 1.051 53.041 52.037 -0.078 0.000 0.620 209 A CB -0.562 18.420 19.000 -0.030 0.000 0.819 209 A HN 0.255 nan 8.150 nan 0.000 0.442 210 F N 0.800 120.664 119.950 -0.144 0.000 2.134 210 F HA -0.073 4.455 4.527 0.002 0.000 0.299 210 F C 1.246 176.885 175.800 -0.269 0.000 1.097 210 F CA 0.509 58.292 58.000 -0.361 0.000 1.264 210 F CB -0.912 37.376 39.000 -1.188 0.000 1.001 210 F HN 0.188 nan 8.300 nan 0.000 0.479 211 N N 0.775 119.446 118.700 -0.048 0.000 2.843 211 N HA 0.105 4.845 4.740 0.002 0.000 0.284 211 N C 1.032 176.560 175.510 0.030 0.000 1.274 211 N CA 0.295 53.388 53.050 0.072 0.000 1.045 211 N CB 0.590 39.132 38.487 0.092 0.000 1.370 211 N HN 0.253 nan 8.380 nan 0.000 0.525 212 L N -1.312 119.924 121.223 0.022 0.000 3.122 212 L HA 0.263 4.604 4.340 0.002 0.000 0.296 212 L C 0.113 176.974 176.870 -0.016 0.000 1.040 212 L CA 0.346 55.185 54.840 -0.001 0.000 1.164 212 L CB 0.310 42.361 42.059 -0.014 0.000 1.990 212 L HN -0.101 nan 8.230 nan 0.000 0.579 213 V N 0.744 120.639 119.914 -0.031 0.000 3.134 213 V HA 0.790 4.911 4.120 0.002 0.000 0.313 213 V C 0.795 176.811 176.094 -0.129 0.000 1.069 213 V CA -0.207 62.015 62.300 -0.130 0.000 1.048 213 V CB 1.506 33.125 31.823 -0.341 0.000 1.119 213 V HN 0.334 nan 8.190 nan 0.000 0.461 214 A N 2.669 125.386 122.820 -0.171 0.000 2.475 214 A HA 0.138 4.459 4.320 0.002 0.000 0.239 214 A C 1.317 178.823 177.584 -0.130 0.000 1.087 214 A CA 0.510 52.468 52.037 -0.131 0.000 0.779 214 A CB -0.113 18.803 19.000 -0.140 0.000 1.036 214 A HN 1.040 nan 8.150 nan 0.000 0.506 215 D N 0.355 120.706 120.400 -0.082 0.000 2.178 215 D HA -0.207 4.434 4.640 0.002 0.000 0.202 215 D C 0.751 176.995 176.300 -0.092 0.000 0.974 215 D CA 1.371 55.336 54.000 -0.058 0.000 0.841 215 D CB -0.408 40.364 40.800 -0.046 0.000 0.953 215 D HN 0.718 nan 8.370 nan 0.000 0.478 216 D N 0.570 120.894 120.400 -0.127 0.000 2.348 216 D HA -0.128 4.513 4.640 0.002 0.000 0.216 216 D C 1.825 178.018 176.300 -0.179 0.000 0.970 216 D CA 0.184 54.098 54.000 -0.144 0.000 0.889 216 D CB 0.015 40.721 40.800 -0.158 0.000 0.912 216 D HN 0.254 nan 8.370 nan 0.000 0.524 217 L N -0.171 120.899 121.223 -0.255 0.000 2.537 217 L HA 0.430 4.771 4.340 0.002 0.000 0.224 217 L C 0.819 177.534 176.870 -0.259 0.000 1.065 217 L CA 0.277 54.888 54.840 -0.381 0.000 0.860 217 L CB -0.284 41.189 42.059 -0.976 0.000 1.086 217 L HN 0.083 nan 8.230 nan 0.000 0.482 218 A N -0.557 122.156 122.820 -0.177 0.000 2.500 218 A HA 0.495 4.816 4.320 0.002 0.000 0.291 218 A C -1.370 176.311 177.584 0.161 0.000 1.048 218 A CA -0.493 51.520 52.037 -0.039 0.000 0.791 218 A CB 0.861 19.791 19.000 -0.116 0.000 1.309 218 A HN 0.077 nan 8.150 nan 0.000 0.397 219 C N 3.198 122.610 119.300 0.188 0.000 2.397 219 C HA 0.701 5.162 4.460 0.002 0.000 0.325 219 C C -0.056 174.845 174.990 -0.149 0.000 1.201 219 C CA -0.685 58.368 59.018 0.059 0.000 1.377 219 C CB 0.653 28.369 27.740 -0.039 0.000 2.038 219 C HN 0.986 nan 8.230 nan 0.000 0.457 220 K N 4.289 124.297 120.400 -0.653 0.000 2.368 220 K HA 0.521 4.842 4.320 0.002 0.000 0.282 220 K C 0.129 176.407 176.600 -0.536 0.000 1.035 220 K CA -0.130 55.476 56.287 -1.134 0.000 0.973 220 K CB 0.660 32.250 32.500 -1.516 0.000 0.957 220 K HN 0.743 nan 8.250 nan 0.000 0.474 221 V N 0.248 119.913 119.914 -0.415 0.000 3.204 221 V HA 0.479 4.600 4.120 0.002 0.000 0.316 221 V C 0.066 176.041 176.094 -0.199 0.000 1.160 221 V CA -1.146 61.011 62.300 -0.238 0.000 1.044 221 V CB 1.378 33.108 31.823 -0.155 0.000 1.136 221 V HN 0.795 nan 8.190 nan 0.000 0.455 222 S N -0.118 115.500 115.700 -0.136 0.000 2.573 222 S HA 0.106 4.577 4.470 0.002 0.000 0.277 222 S C 0.909 175.461 174.600 -0.080 0.000 1.346 222 S CA 0.507 58.644 58.200 -0.104 0.000 1.034 222 S CB -0.451 62.701 63.200 -0.079 0.000 0.879 222 S HN 0.845 nan 8.310 nan 0.000 0.528 223 N N 1.250 119.912 118.700 -0.063 0.000 2.571 223 N HA -0.047 4.694 4.740 0.002 0.000 0.189 223 N C 0.834 176.328 175.510 -0.028 0.000 1.154 223 N CA 0.572 53.599 53.050 -0.038 0.000 0.907 223 N CB 0.012 38.479 38.487 -0.033 0.000 0.977 223 N HN 0.624 nan 8.380 nan 0.000 0.449 224 S N -0.945 114.735 115.700 -0.034 0.000 2.572 224 S HA 0.333 4.804 4.470 0.002 0.000 0.228 224 S C 1.631 176.217 174.600 -0.023 0.000 0.963 224 S CA -0.376 57.809 58.200 -0.025 0.000 0.939 224 S CB 0.596 63.780 63.200 -0.027 0.000 0.804 224 S HN 0.240 nan 8.310 nan 0.000 0.480 225 A N 1.915 124.719 122.820 -0.027 0.000 1.933 225 A HA 0.057 4.378 4.320 0.002 0.000 0.218 225 A C 2.037 179.619 177.584 -0.003 0.000 1.175 225 A CA 1.397 53.417 52.037 -0.027 0.000 0.628 225 A CB -0.644 18.336 19.000 -0.033 0.000 0.814 225 A HN 0.542 nan 8.150 nan 0.000 0.444 226 L N -0.240 120.992 121.223 0.014 0.000 2.005 226 L HA 0.013 4.354 4.340 0.002 0.000 0.207 226 L C 2.670 179.560 176.870 0.034 0.000 1.072 226 L CA 2.252 57.115 54.840 0.039 0.000 0.744 226 L CB -0.976 41.109 42.059 0.043 0.000 0.895 226 L HN 0.313 nan 8.230 nan 0.000 0.433 227 A N -1.027 121.804 122.820 0.018 0.000 1.948 227 A HA -0.293 4.028 4.320 0.002 0.000 0.220 227 A C 2.207 179.797 177.584 0.011 0.000 1.177 227 A CA 2.097 54.143 52.037 0.014 0.000 0.636 227 A CB -0.650 18.353 19.000 0.004 0.000 0.815 227 A HN 0.699 nan 8.150 nan 0.000 0.449 228 Q N -0.882 118.918 119.800 0.000 0.000 2.079 228 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 228 Q C 2.008 178.004 176.000 -0.006 0.000 0.974 228 Q CA 1.175 56.971 55.803 -0.011 0.000 0.840 228 Q CB -0.197 28.523 28.738 -0.030 0.000 0.898 228 Q HN 0.605 nan 8.270 nan 0.000 0.430 229 I N 1.317 121.890 120.570 0.005 0.000 2.252 229 I HA -0.207 3.964 4.170 0.002 0.000 0.245 229 I C 2.235 178.400 176.117 0.080 0.000 1.102 229 I CA 1.244 62.557 61.300 0.022 0.000 1.385 229 I CB -1.078 36.956 38.000 0.057 0.000 1.064 229 I HN 0.334 nan 8.210 nan 0.000 0.414 230 L N -0.220 121.054 121.223 0.086 0.000 2.554 230 L HA 0.042 4.383 4.340 0.002 0.000 0.226 230 L C 1.952 178.862 176.870 0.067 0.000 1.137 230 L CA 0.795 55.693 54.840 0.097 0.000 0.863 230 L CB -0.674 41.439 42.059 0.090 0.000 0.985 230 L HN 0.326 nan 8.230 nan 0.000 0.451 231 E N 0.397 120.624 120.200 0.045 0.000 2.250 231 E HA -0.039 4.312 4.350 0.002 0.000 0.192 231 E C 1.749 178.371 176.600 0.037 0.000 0.986 231 E CA 0.744 57.164 56.400 0.034 0.000 0.849 231 E CB -0.042 29.669 29.700 0.019 0.000 0.797 231 E HN 0.389 nan 8.360 nan 0.000 0.482 232 S N 1.228 116.949 115.700 0.035 0.000 2.371 232 S HA 0.010 4.481 4.470 0.002 0.000 0.224 232 S C 2.180 176.819 174.600 0.064 0.000 1.029 232 S CA 0.833 59.053 58.200 0.032 0.000 0.978 232 S CB -0.132 63.070 63.200 0.003 0.000 0.833 232 S HN 0.485 nan 8.310 nan 0.000 0.466 233 A N 1.301 124.182 122.820 0.100 0.000 1.933 233 A HA -0.181 4.140 4.320 0.002 0.000 0.218 233 A C 2.084 179.733 177.584 0.108 0.000 1.175 233 A CA 1.586 53.707 52.037 0.139 0.000 0.628 233 A CB -0.646 18.469 19.000 0.191 0.000 0.814 233 A HN 0.528 nan 8.150 nan 0.000 0.444 234 Q N -0.984 118.868 119.800 0.088 0.000 2.084 234 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 234 Q C 2.236 178.273 176.000 0.062 0.000 0.978 234 Q CA 1.933 57.780 55.803 0.073 0.000 0.844 234 Q CB -0.070 28.703 28.738 0.058 0.000 0.898 234 Q HN 0.802 nan 8.270 nan 0.000 0.426 235 Q N 0.126 119.958 119.800 0.053 0.000 2.033 235 Q HA -0.122 4.219 4.340 0.002 0.000 0.196 235 Q C 1.534 177.563 176.000 0.047 0.000 0.970 235 Q CA 1.714 57.542 55.803 0.043 0.000 0.828 235 Q CB 0.145 28.902 28.738 0.032 0.000 0.895 235 Q HN 0.361 nan 8.270 nan 0.000 0.440 236 D N -0.618 119.813 120.400 0.052 0.000 2.218 236 D HA -0.046 4.595 4.640 0.002 0.000 0.204 236 D C 0.961 177.300 176.300 0.065 0.000 0.976 236 D CA 1.349 55.382 54.000 0.056 0.000 0.853 236 D CB -0.171 40.666 40.800 0.063 0.000 0.939 236 D HN 0.471 nan 8.370 nan 0.000 0.481 237 G N 0.635 109.480 108.800 0.075 0.000 2.175 237 G HA2 -0.371 3.590 3.960 0.002 0.000 0.265 237 G HA3 -0.371 3.590 3.960 0.002 0.000 0.265 237 G C 0.066 175.016 174.900 0.083 0.000 0.979 237 G CA 0.524 45.671 45.100 0.078 0.000 0.663 237 G HN 0.615 nan 8.290 nan 0.000 0.533 238 N N -0.073 118.685 118.700 0.097 0.000 2.444 238 N HA 0.400 5.141 4.740 0.002 0.000 0.255 238 N C -0.057 175.512 175.510 0.098 0.000 1.255 238 N CA -0.417 52.691 53.050 0.098 0.000 0.933 238 N CB 0.889 39.453 38.487 0.128 0.000 1.143 238 N HN 0.410 nan 8.380 nan 0.000 0.453 239 E N 0.302 120.535 120.200 0.056 0.000 2.338 239 E HA 0.216 4.567 4.350 0.002 0.000 0.272 239 E C -0.554 176.037 176.600 -0.015 0.000 1.029 239 E CA -0.118 56.287 56.400 0.009 0.000 0.872 239 E CB 0.857 30.526 29.700 -0.052 0.000 1.015 239 E HN 0.409 nan 8.360 nan 0.000 0.417 240 I N 1.774 122.325 120.570 -0.031 0.000 3.239 240 I HA 0.362 4.533 4.170 0.002 0.000 0.314 240 I C -0.402 175.640 176.117 -0.124 0.000 1.126 240 I CA -0.626 60.616 61.300 -0.098 0.000 0.973 240 I CB 1.613 39.645 38.000 0.052 0.000 1.252 240 I HN 0.374 nan 8.210 nan 0.000 0.463 241 M N 2.588 122.133 119.600 -0.092 0.000 2.326 241 M HA 0.592 5.073 4.480 0.002 0.000 0.306 241 M C -1.509 174.977 176.300 0.310 0.000 1.054 241 M CA -0.798 54.550 55.300 0.080 0.000 0.922 241 M CB 2.164 34.882 32.600 0.197 0.000 1.632 241 M HN 0.102 nan 8.290 nan 0.000 0.436 242 V N 3.510 123.681 119.914 0.428 0.000 2.448 242 V HA 0.550 4.671 4.120 0.002 0.000 0.295 242 V C -0.951 175.560 176.094 0.695 0.000 1.025 242 V CA -0.465 62.140 62.300 0.508 0.000 0.859 242 V CB 1.608 33.665 31.823 0.390 0.000 0.988 242 V HN 0.675 nan 8.190 nan 0.000 0.431 243 F N 3.280 123.403 119.950 0.288 0.000 2.482 243 F HA 0.740 5.268 4.527 0.001 0.000 0.331 243 F C -0.163 175.790 175.800 0.255 0.000 1.115 243 F CA -1.024 57.125 58.000 0.249 0.000 0.955 243 F CB 2.247 41.398 39.000 0.252 0.000 1.136 243 F HN 0.185 nan 8.300 nan 0.000 0.452 244 V N 2.280 122.402 119.914 0.347 0.000 2.709 244 V HA 0.912 5.033 4.120 0.002 0.000 0.308 244 V C -0.200 176.014 176.094 0.201 0.000 1.062 244 V CA -0.548 61.931 62.300 0.300 0.000 0.901 244 V CB 1.807 33.854 31.823 0.374 0.000 1.003 244 V HN 0.941 nan 8.190 nan 0.000 0.425 245 G N 3.326 112.252 108.800 0.211 0.000 2.649 245 G HA2 0.714 4.675 3.960 0.002 0.000 0.290 245 G HA3 0.714 4.675 3.960 0.002 0.000 0.290 245 G C -1.657 173.347 174.900 0.174 0.000 1.426 245 G CA -0.656 44.559 45.100 0.191 0.000 0.794 245 G HN 0.828 nan 8.290 nan 0.000 0.483 246 N N -2.169 116.627 118.700 0.160 0.000 3.038 246 N HA 0.338 5.079 4.740 0.002 0.000 0.307 246 N C 1.083 176.669 175.510 0.127 0.000 1.441 246 N CA -0.760 52.367 53.050 0.129 0.000 0.772 246 N CB 0.832 39.372 38.487 0.089 0.000 1.651 246 N HN 0.647 nan 8.380 nan 0.000 0.593 247 R N -1.769 118.791 120.500 0.100 0.000 2.293 247 R HA 0.085 4.426 4.340 0.002 0.000 0.219 247 R C 0.638 177.001 176.300 0.105 0.000 1.091 247 R CA 1.575 57.725 56.100 0.082 0.000 1.004 247 R CB -0.558 29.792 30.300 0.084 0.000 0.865 247 R HN 0.637 nan 8.270 nan 0.000 0.469 248 G N -0.677 108.222 108.800 0.166 0.000 3.342 248 G HA2 0.159 4.120 3.960 0.002 0.000 0.252 248 G HA3 0.159 4.120 3.960 0.002 0.000 0.252 248 G C -0.705 174.527 174.900 0.554 0.000 1.011 248 G CA 0.089 45.385 45.100 0.327 0.000 0.869 248 G HN 0.302 nan 8.290 nan 0.000 0.514 249 C N 0.105 119.648 119.300 0.405 0.000 3.170 249 C HA 0.745 5.206 4.460 0.002 0.000 0.319 249 C C -1.561 173.606 174.990 0.295 0.000 1.260 249 C CA -0.402 58.843 59.018 0.378 0.000 1.374 249 C CB 1.240 29.117 27.740 0.229 0.000 1.739 249 C HN 0.117 nan 8.230 nan 0.000 0.479 250 V N 4.251 124.293 119.914 0.213 0.000 2.668 250 V HA 0.524 4.645 4.120 0.002 0.000 0.304 250 V C -0.645 175.409 176.094 -0.067 0.000 1.071 250 V CA -0.345 62.031 62.300 0.127 0.000 0.894 250 V CB 1.584 33.545 31.823 0.231 0.000 1.008 250 V HN 0.894 nan 8.190 nan 0.000 0.425 251 Q N 3.904 123.596 119.800 -0.180 0.000 2.316 251 Q HA 0.746 5.087 4.340 0.002 0.000 0.264 251 Q C -1.360 174.272 176.000 -0.613 0.000 0.987 251 Q CA -0.561 55.008 55.803 -0.390 0.000 0.852 251 Q CB 2.429 30.914 28.738 -0.422 0.000 1.287 251 Q HN 0.854 nan 8.270 nan 0.000 0.448 252 I N 4.257 124.515 120.570 -0.520 0.000 2.436 252 I HA 0.458 4.629 4.170 0.002 0.000 0.289 252 I C -1.730 174.306 176.117 -0.134 0.000 1.010 252 I CA -1.033 59.981 61.300 -0.477 0.000 1.098 252 I CB 0.909 38.353 38.000 -0.927 0.000 1.266 252 I HN 0.755 nan 8.210 nan 0.000 0.434 253 F N 7.004 126.933 119.950 -0.036 0.000 2.420 253 F HA 0.606 5.133 4.527 0.002 0.000 0.342 253 F C -0.805 174.864 175.800 -0.219 0.000 1.113 253 F CA 0.004 57.862 58.000 -0.235 0.000 1.059 253 F CB 1.530 39.973 39.000 -0.929 0.000 1.128 253 F HN 0.392 nan 8.300 nan 0.000 0.475 254 T N 4.819 118.603 114.554 -1.285 0.000 2.840 254 T HA 0.769 5.120 4.350 0.002 0.000 0.287 254 T C -0.233 173.667 174.700 -1.333 0.000 0.991 254 T CA -0.342 61.158 62.100 -1.000 0.000 0.964 254 T CB 1.096 69.676 68.868 -0.480 0.000 0.954 254 T HN 1.150 nan 8.240 nan 0.000 0.438 255 G N 1.271 109.461 108.800 -1.017 0.000 2.333 255 G HA2 0.398 4.359 3.960 0.002 0.000 0.288 255 G HA3 0.398 4.359 3.960 0.002 0.000 0.288 255 G C -1.728 173.190 174.900 0.031 0.000 1.286 255 G CA -0.684 44.153 45.100 -0.439 0.000 0.865 255 G HN 0.669 nan 8.290 nan 0.000 0.506 256 V N 0.165 120.189 119.914 0.184 0.000 2.567 256 V HA 0.568 4.689 4.120 0.002 0.000 0.289 256 V C 0.620 176.878 176.094 0.272 0.000 1.049 256 V CA -0.537 61.880 62.300 0.195 0.000 0.969 256 V CB 1.428 33.329 31.823 0.129 0.000 0.995 256 V HN 1.084 nan 8.190 nan 0.000 0.471 257 V N 4.663 124.703 119.914 0.210 0.000 2.406 257 V HA 0.339 4.460 4.120 0.002 0.000 0.272 257 V C 0.891 177.055 176.094 0.117 0.000 1.043 257 V CA 0.101 62.497 62.300 0.161 0.000 0.915 257 V CB 1.166 33.072 31.823 0.140 0.000 0.988 257 V HN 0.983 nan 8.190 nan 0.000 0.466 258 E N 5.239 125.501 120.200 0.103 0.000 2.034 258 E HA 0.160 4.511 4.350 0.002 0.000 0.192 258 E C -0.002 176.640 176.600 0.071 0.000 0.963 258 E CA 0.813 57.266 56.400 0.089 0.000 0.831 258 E CB 0.177 29.936 29.700 0.098 0.000 0.801 258 E HN 0.720 nan 8.360 nan 0.000 0.463 259 K N 0.887 121.326 120.400 0.065 0.000 2.324 259 K HA 0.485 4.806 4.320 0.002 0.000 0.253 259 K C -0.961 175.612 176.600 -0.044 0.000 0.932 259 K CA -0.516 55.799 56.287 0.046 0.000 0.799 259 K CB 3.197 35.769 32.500 0.120 0.000 1.154 259 K HN -0.091 nan 8.250 nan 0.000 0.425 260 V N 3.578 123.463 119.914 -0.048 0.000 2.349 260 V HA 0.344 4.465 4.120 0.002 0.000 0.284 260 V C -1.322 174.713 176.094 -0.099 0.000 1.014 260 V CA -0.518 61.720 62.300 -0.103 0.000 0.826 260 V CB 1.258 33.058 31.823 -0.038 0.000 1.009 260 V HN 0.518 nan 8.190 nan 0.000 0.431 261 V N 9.852 129.643 119.914 -0.205 0.000 2.376 261 V HA 0.540 4.661 4.120 0.002 0.000 0.287 261 V C -2.244 173.809 176.094 -0.068 0.000 1.015 261 V CA -1.406 60.836 62.300 -0.097 0.000 0.834 261 V CB 1.780 33.602 31.823 -0.002 0.000 1.001 261 V HN 0.789 nan 8.190 nan 0.000 0.428 262 P HA 0.599 nan 4.420 nan 0.000 0.284 262 P C -1.037 176.314 177.300 0.084 0.000 1.258 262 P CA -0.749 62.380 63.100 0.048 0.000 0.824 262 P CB 1.724 33.446 31.700 0.037 0.000 1.038 263 M N 0.579 120.258 119.600 0.133 0.000 2.272 263 M HA 0.266 4.747 4.480 0.002 0.000 0.240 263 M C -0.187 176.223 176.300 0.184 0.000 0.991 263 M CA -0.402 54.981 55.300 0.138 0.000 1.008 263 M CB 1.679 34.358 32.600 0.130 0.000 2.221 263 M HN 0.436 nan 8.290 nan 0.000 0.469 264 K N 1.130 121.605 120.400 0.125 0.000 4.075 264 K HA 0.010 4.331 4.320 0.002 0.000 0.278 264 K C 0.871 177.551 176.600 0.132 0.000 0.862 264 K CA 1.841 58.198 56.287 0.116 0.000 0.762 264 K CB -2.631 29.938 32.500 0.115 0.000 1.660 264 K HN 1.684 nan 8.250 nan 0.000 0.437 265 G N -2.140 106.695 108.800 0.058 0.000 2.284 265 G HA2 -0.228 3.733 3.960 0.002 0.000 0.230 265 G HA3 -0.228 3.733 3.960 0.002 0.000 0.230 265 G C 0.326 175.131 174.900 -0.159 0.000 1.021 265 G CA 0.303 45.361 45.100 -0.069 0.000 0.619 265 G HN 1.286 nan 8.290 nan 0.000 0.510 266 W N 0.938 122.253 121.300 0.025 0.000 2.438 266 W HA 0.787 5.448 4.660 0.001 0.000 0.324 266 W C 0.093 176.619 176.519 0.011 0.000 1.119 266 W CA -0.888 56.474 57.345 0.028 0.000 1.221 266 W CB 1.288 30.764 29.460 0.025 0.000 1.253 266 W HN 0.070 nan 8.180 nan 0.000 0.555 267 L N 5.213 126.586 121.223 0.251 0.000 2.349 267 L HA 0.479 4.820 4.340 0.002 0.000 0.278 267 L C -1.050 175.867 176.870 0.079 0.000 0.996 267 L CA -0.365 54.540 54.840 0.110 0.000 0.825 267 L CB 0.582 42.675 42.059 0.056 0.000 1.243 267 L HN 0.546 nan 8.230 nan 0.000 0.412 268 N N 5.821 124.466 118.700 -0.091 0.000 2.404 268 N HA 0.590 5.331 4.740 0.002 0.000 0.297 268 N C -0.858 174.326 175.510 -0.543 0.000 1.163 268 N CA -0.486 52.358 53.050 -0.343 0.000 0.864 268 N CB 2.906 41.009 38.487 -0.640 0.000 1.247 268 N HN 0.518 nan 8.380 nan 0.000 0.510 269 I N 1.501 121.705 120.570 -0.611 0.000 2.447 269 I HA 0.348 4.519 4.170 0.002 0.000 0.287 269 I C -1.192 174.624 176.117 -0.502 0.000 1.023 269 I CA -0.589 60.436 61.300 -0.458 0.000 1.083 269 I CB 1.097 38.965 38.000 -0.221 0.000 1.245 269 I HN 0.230 nan 8.210 nan 0.000 0.434 270 F N 4.495 124.364 119.950 -0.135 0.000 2.382 270 F HA 0.465 4.993 4.527 0.002 0.000 0.361 270 F C 0.038 175.790 175.800 -0.080 0.000 1.109 270 F CA -1.115 56.801 58.000 -0.140 0.000 1.031 270 F CB 0.806 39.760 39.000 -0.078 0.000 1.234 270 F HN 0.360 nan 8.300 nan 0.000 0.445 271 N N 3.998 122.756 118.700 0.098 0.000 2.328 271 N HA 0.493 5.234 4.740 0.002 0.000 0.299 271 N C -1.679 173.888 175.510 0.094 0.000 1.179 271 N CA -1.805 51.311 53.050 0.110 0.000 0.793 271 N CB 1.963 40.539 38.487 0.147 0.000 1.366 271 N HN 0.099 nan 8.380 nan 0.000 0.493 272 P HA -0.141 nan 4.420 nan 0.000 0.218 272 P C 0.569 177.920 177.300 0.085 0.000 1.148 272 P CA 1.595 64.740 63.100 0.077 0.000 0.822 272 P CB 0.401 32.148 31.700 0.079 0.000 0.784 273 T N -3.108 111.530 114.554 0.140 0.000 3.043 273 T HA 0.271 4.622 4.350 0.002 0.000 0.272 273 T C -0.616 174.225 174.700 0.235 0.000 0.990 273 T CA -0.564 61.633 62.100 0.161 0.000 0.897 273 T CB -0.335 68.636 68.868 0.171 0.000 1.111 273 T HN -0.030 nan 8.240 nan 0.000 0.529 274 F N 1.254 121.197 119.950 -0.011 0.000 2.596 274 F HA 0.617 5.145 4.527 0.002 0.000 0.311 274 F C -1.387 174.295 175.800 -0.197 0.000 1.116 274 F CA -0.418 57.510 58.000 -0.120 0.000 0.957 274 F CB 1.947 40.780 39.000 -0.277 0.000 1.250 274 F HN -0.176 nan 8.300 nan 0.000 0.444 275 T N 6.836 120.732 114.554 -1.096 0.000 2.881 275 T HA 0.596 4.947 4.350 0.002 0.000 0.290 275 T C -1.797 172.081 174.700 -1.370 0.000 1.000 275 T CA -0.477 61.013 62.100 -1.016 0.000 0.978 275 T CB 1.600 70.171 68.868 -0.494 0.000 0.997 275 T HN 0.634 nan 8.240 nan 0.000 0.443 276 L N 3.799 124.331 121.223 -1.151 0.000 2.356 276 L HA 0.569 4.910 4.340 0.002 0.000 0.277 276 L C -1.306 175.284 176.870 -0.467 0.000 0.996 276 L CA -0.400 54.006 54.840 -0.723 0.000 0.822 276 L CB 1.121 42.929 42.059 -0.419 0.000 1.256 276 L HN 0.632 nan 8.230 nan 0.000 0.413 277 H N 6.464 125.516 119.070 -0.030 0.000 2.685 277 H HA 0.476 5.033 4.556 0.002 0.000 0.307 277 H C -1.164 174.397 175.328 0.387 0.000 1.017 277 H CA -0.383 55.739 56.048 0.124 0.000 1.237 277 H CB 1.957 31.703 29.762 -0.027 0.000 1.409 277 H HN 0.600 nan 8.280 nan 0.000 0.488 278 L N 3.945 125.475 121.223 0.513 0.000 2.356 278 L HA 0.341 4.682 4.340 0.002 0.000 0.277 278 L C -0.377 176.556 176.870 0.104 0.000 0.996 278 L CA -0.824 54.221 54.840 0.341 0.000 0.822 278 L CB 1.800 43.968 42.059 0.181 0.000 1.256 278 L HN 0.509 nan 8.230 nan 0.000 0.413 279 L N 5.130 126.165 121.223 -0.313 0.000 2.574 279 L HA 0.106 4.447 4.340 0.002 0.000 0.281 279 L C 0.435 177.099 176.870 -0.344 0.000 1.212 279 L CA 0.237 54.584 54.840 -0.822 0.000 1.082 279 L CB 0.069 41.662 42.059 -0.777 0.000 1.362 279 L HN 0.688 nan 8.230 nan 0.000 0.451 280 E N 4.618 124.676 120.200 -0.237 0.000 1.858 280 E HA -0.009 4.342 4.350 0.002 0.000 0.267 280 E C 0.520 177.034 176.600 -0.143 0.000 1.215 280 E CA 0.272 56.601 56.400 -0.119 0.000 0.952 280 E CB 0.357 30.029 29.700 -0.047 0.000 1.058 280 E HN 0.742 nan 8.360 nan 0.000 0.407 281 E N 1.616 121.733 120.200 -0.138 0.000 1.257 281 E HA -0.109 4.242 4.350 0.002 0.000 0.203 281 E C 0.561 177.107 176.600 -0.091 0.000 0.923 281 E CA 0.770 57.105 56.400 -0.109 0.000 0.933 281 E CB -0.802 28.814 29.700 -0.139 0.000 4.663 281 E HN 0.391 nan 8.360 nan 0.000 0.640 282 S N 0.504 116.134 115.700 -0.117 0.000 2.548 282 S HA 0.222 4.693 4.470 0.002 0.000 0.215 282 S C 0.865 175.374 174.600 -0.151 0.000 0.976 282 S CA -0.344 57.782 58.200 -0.124 0.000 0.908 282 S CB -0.114 63.010 63.200 -0.126 0.000 0.781 282 S HN 0.392 nan 8.310 nan 0.000 0.519 283 I N 1.591 122.103 120.570 -0.098 0.000 2.517 283 I HA 0.380 4.551 4.170 0.002 0.000 0.285 283 I C 0.944 177.049 176.117 -0.020 0.000 1.106 283 I CA -0.199 61.068 61.300 -0.055 0.000 1.402 283 I CB 1.048 39.035 38.000 -0.023 0.000 1.399 283 I HN 0.239 nan 8.210 nan 0.000 0.535 284 A N 6.619 129.442 122.820 0.005 0.000 2.167 284 A HA 0.338 4.659 4.320 0.002 0.000 0.208 284 A C 0.526 178.123 177.584 0.022 0.000 1.198 284 A CA 0.224 52.260 52.037 -0.003 0.000 0.863 284 A CB 0.239 19.202 19.000 -0.061 0.000 0.904 284 A HN 0.769 nan 8.150 nan 0.000 0.484 285 E N -1.292 118.975 120.200 0.111 0.000 2.352 285 E HA 0.587 4.938 4.350 0.002 0.000 0.280 285 E C -1.385 175.371 176.600 0.259 0.000 0.930 285 E CA -0.512 55.975 56.400 0.145 0.000 0.765 285 E CB 2.227 32.091 29.700 0.273 0.000 1.219 285 E HN 0.310 nan 8.360 nan 0.000 0.434 286 A N 2.123 124.983 122.820 0.067 0.000 2.401 286 A HA 0.814 5.134 4.320 0.002 0.000 0.310 286 A C -1.917 175.659 177.584 -0.013 0.000 1.075 286 A CA -0.524 51.596 52.037 0.139 0.000 0.746 286 A CB 0.897 19.909 19.000 0.019 0.000 1.277 286 A HN 0.544 nan 8.150 nan 0.000 0.425 287 W N 0.516 121.875 121.300 0.097 0.000 3.138 287 W HA 0.541 5.202 4.660 0.002 0.000 0.331 287 W C -0.988 175.472 176.519 -0.098 0.000 1.166 287 W CA -0.470 56.855 57.345 -0.033 0.000 1.212 287 W CB 2.183 31.564 29.460 -0.132 0.000 1.399 287 W HN 0.473 nan 8.180 nan 0.000 0.514 288 V N 3.144 123.119 119.914 0.101 0.000 2.370 288 V HA 0.635 4.755 4.120 0.002 0.000 0.279 288 V C 0.134 176.228 176.094 -0.001 0.000 1.029 288 V CA -0.487 61.826 62.300 0.022 0.000 0.870 288 V CB 1.052 32.862 31.823 -0.022 0.000 0.984 288 V HN 0.549 nan 8.190 nan 0.000 0.451 289 T N 2.798 117.340 114.554 -0.021 0.000 2.924 289 T HA 0.764 5.115 4.350 0.002 0.000 0.291 289 T C -0.548 174.222 174.700 0.117 0.000 1.045 289 T CA -1.024 61.080 62.100 0.007 0.000 1.015 289 T CB 2.030 70.850 68.868 -0.080 0.000 1.103 289 T HN 0.480 nan 8.240 nan 0.000 0.496 290 R N 1.042 121.687 120.500 0.241 0.000 2.422 290 R HA 0.468 4.809 4.340 0.002 0.000 0.307 290 R C -0.768 175.901 176.300 0.616 0.000 1.004 290 R CA -0.600 55.714 56.100 0.356 0.000 0.882 290 R CB 1.442 31.878 30.300 0.227 0.000 1.164 290 R HN 0.562 nan 8.270 nan 0.000 0.489 291 K N 3.581 124.228 120.400 0.412 0.000 2.221 291 K HA 0.422 4.743 4.320 0.002 0.000 0.258 291 K C -2.569 173.978 176.600 -0.088 0.000 0.944 291 K CA -2.148 54.260 56.287 0.202 0.000 0.823 291 K CB 2.051 34.524 32.500 -0.045 0.000 1.113 291 K HN 0.174 nan 8.250 nan 0.000 0.431 292 P HA 0.122 nan 4.420 nan 0.000 0.271 292 P C -0.876 176.248 177.300 -0.292 0.000 1.218 292 P CA -0.171 62.502 63.100 -0.712 0.000 0.780 292 P CB 0.955 32.329 31.700 -0.542 0.000 0.901 293 T N 0.923 115.335 114.554 -0.237 0.000 2.900 293 T HA 0.167 4.518 4.350 0.002 0.000 0.303 293 T C 0.917 175.573 174.700 -0.072 0.000 1.142 293 T CA -0.387 61.648 62.100 -0.107 0.000 1.007 293 T CB 1.060 69.888 68.868 -0.067 0.000 1.156 293 T HN 0.026 nan 8.240 nan 0.000 0.490 294 S N 1.314 116.988 115.700 -0.043 0.000 2.626 294 S HA -0.050 4.421 4.470 0.002 0.000 0.245 294 S C 0.643 175.235 174.600 -0.014 0.000 0.973 294 S CA 0.805 58.990 58.200 -0.024 0.000 0.959 294 S CB -0.145 63.044 63.200 -0.018 0.000 0.762 294 S HN 0.552 nan 8.310 nan 0.000 0.539 295 D N -0.230 120.161 120.400 -0.015 0.000 2.525 295 D HA 0.355 4.996 4.640 0.002 0.000 0.231 295 D C 0.837 177.152 176.300 0.025 0.000 1.216 295 D CA 0.444 54.447 54.000 0.004 0.000 0.813 295 D CB 1.154 41.953 40.800 -0.001 0.000 1.108 295 D HN 0.410 nan 8.370 nan 0.000 0.524 296 G N 0.220 109.031 108.800 0.018 0.000 2.354 296 G HA2 -0.091 3.870 3.960 0.002 0.000 0.582 296 G HA3 -0.091 3.870 3.960 0.002 0.000 0.582 296 G C -1.516 173.418 174.900 0.057 0.000 1.316 296 G CA -1.151 43.995 45.100 0.076 0.000 0.995 296 G HN 0.007 nan 8.290 nan 0.000 0.573 297 Y N -0.679 119.668 120.300 0.079 0.000 2.359 297 Y HA 0.465 5.016 4.550 0.002 0.000 0.330 297 Y C 1.071 177.039 175.900 0.114 0.000 1.143 297 Y CA -0.040 58.120 58.100 0.101 0.000 1.318 297 Y CB 1.556 40.077 38.460 0.101 0.000 1.234 297 Y HN 0.374 nan 8.280 nan 0.000 0.522 298 V N 3.540 123.603 119.914 0.248 0.000 2.435 298 V HA 0.341 4.462 4.120 0.002 0.000 0.290 298 V C -0.239 176.037 176.094 0.303 0.000 1.030 298 V CA -0.810 61.639 62.300 0.247 0.000 0.881 298 V CB 1.807 33.743 31.823 0.189 0.000 0.983 298 V HN 0.775 nan 8.190 nan 0.000 0.445 299 T N 3.719 118.478 114.554 0.341 0.000 2.794 299 T HA 0.639 4.990 4.350 0.002 0.000 0.280 299 T C -0.065 174.838 174.700 0.337 0.000 0.987 299 T CA -0.478 61.808 62.100 0.310 0.000 0.993 299 T CB 1.344 70.377 68.868 0.274 0.000 0.939 299 T HN 0.888 nan 8.240 nan 0.000 0.449 300 S N 2.495 118.248 115.700 0.089 0.000 2.618 300 S HA 0.764 5.235 4.470 0.002 0.000 0.277 300 S C -1.369 173.197 174.600 -0.056 0.000 1.138 300 S CA -1.035 57.079 58.200 -0.144 0.000 0.844 300 S CB 1.532 64.153 63.200 -0.964 0.000 1.127 300 S HN 0.527 nan 8.310 nan 0.000 0.474 301 L N 1.209 122.413 121.223 -0.032 0.000 2.307 301 L HA 0.667 5.008 4.340 0.002 0.000 0.284 301 L C -0.715 176.146 176.870 -0.014 0.000 1.023 301 L CA 0.053 54.905 54.840 0.021 0.000 0.810 301 L CB 1.106 43.216 42.059 0.085 0.000 1.231 301 L HN 0.885 nan 8.230 nan 0.000 0.423 302 E N 5.610 125.852 120.200 0.071 0.000 2.234 302 E HA 0.490 4.841 4.350 0.002 0.000 0.266 302 E C -1.446 175.219 176.600 0.108 0.000 0.877 302 E CA -0.881 55.564 56.400 0.075 0.000 0.758 302 E CB 2.097 31.940 29.700 0.239 0.000 1.170 302 E HN 0.367 nan 8.360 nan 0.000 0.415 303 L N 2.933 124.071 121.223 -0.142 0.000 2.325 303 L HA 0.568 4.909 4.340 0.002 0.000 0.278 303 L C -0.625 175.970 176.870 -0.458 0.000 1.023 303 L CA -0.454 54.326 54.840 -0.100 0.000 0.811 303 L CB 0.160 42.193 42.059 -0.044 0.000 1.249 303 L HN 0.575 nan 8.230 nan 0.000 0.431 304 F N 0.670 120.698 119.950 0.129 0.000 2.556 304 F HA 0.690 5.218 4.527 0.001 0.000 0.314 304 F C 0.509 176.291 175.800 -0.030 0.000 1.106 304 F CA -0.674 57.379 58.000 0.089 0.000 0.911 304 F CB 1.987 41.088 39.000 0.168 0.000 1.190 304 F HN 0.549 nan 8.300 nan 0.000 0.448 305 A N 1.653 124.472 122.820 -0.002 0.000 2.272 305 A HA 0.236 4.557 4.320 0.002 0.000 0.275 305 A C 1.386 178.961 177.584 -0.014 0.000 1.096 305 A CA -0.194 51.697 52.037 -0.243 0.000 0.822 305 A CB 0.115 18.577 19.000 -0.897 0.000 1.088 305 A HN 0.967 nan 8.150 nan 0.000 0.495 306 H N 0.584 119.594 119.070 -0.099 0.000 2.357 306 H HA -0.185 4.372 4.556 0.002 0.000 0.296 306 H C 1.149 176.500 175.328 0.038 0.000 1.108 306 H CA 2.421 58.467 56.048 -0.004 0.000 1.273 306 H CB 0.011 29.770 29.762 -0.005 0.000 1.367 306 H HN 0.838 nan 8.280 nan 0.000 0.498 307 D N -1.265 119.279 120.400 0.240 0.000 2.363 307 D HA 0.054 4.695 4.640 0.002 0.000 0.226 307 D C 1.500 177.899 176.300 0.165 0.000 1.020 307 D CA 0.950 55.076 54.000 0.209 0.000 0.892 307 D CB -0.590 40.334 40.800 0.208 0.000 0.900 307 D HN 0.532 nan 8.370 nan 0.000 0.531 308 G N -0.763 108.136 108.800 0.165 0.000 2.157 308 G HA2 -0.258 3.703 3.960 0.002 0.000 0.239 308 G HA3 -0.258 3.703 3.960 0.002 0.000 0.239 308 G C 0.374 175.465 174.900 0.318 0.000 0.982 308 G CA 0.248 45.464 45.100 0.193 0.000 0.650 308 G HN 0.466 nan 8.290 nan 0.000 0.527 309 T N 0.695 115.413 114.554 0.273 0.000 2.919 309 T HA 0.388 4.739 4.350 0.002 0.000 0.302 309 T C 0.486 175.315 174.700 0.215 0.000 1.031 309 T CA 0.444 62.712 62.100 0.279 0.000 1.127 309 T CB 1.453 70.552 68.868 0.384 0.000 0.952 309 T HN 0.438 nan 8.240 nan 0.000 0.540 310 Q N 3.265 123.140 119.800 0.124 0.000 2.389 310 Q HA 0.240 4.581 4.340 0.002 0.000 0.244 310 Q C 0.794 176.762 176.000 -0.052 0.000 1.056 310 Q CA -0.314 55.358 55.803 -0.219 0.000 0.908 310 Q CB 0.102 28.746 28.738 -0.158 0.000 1.273 310 Q HN 0.702 nan 8.270 nan 0.000 0.471 311 I N 2.697 123.219 120.570 -0.081 0.000 2.163 311 I HA -0.132 4.039 4.170 0.002 0.000 0.243 311 I C 0.839 177.011 176.117 0.092 0.000 1.085 311 I CA 1.264 62.610 61.300 0.077 0.000 1.347 311 I CB -0.026 37.999 38.000 0.041 0.000 1.044 311 I HN 0.706 nan 8.210 nan 0.000 0.408 312 A N -0.206 122.622 122.820 0.014 0.000 2.522 312 A HA 0.587 4.908 4.320 0.002 0.000 0.291 312 A C -1.595 176.012 177.584 0.039 0.000 1.039 312 A CA -0.734 51.364 52.037 0.102 0.000 0.643 312 A CB 0.875 19.983 19.000 0.180 0.000 1.310 312 A HN 0.206 nan 8.150 nan 0.000 0.436 313 Q N 0.424 120.284 119.800 0.100 0.000 2.379 313 Q HA 0.838 5.179 4.340 0.002 0.000 0.278 313 Q C -1.787 174.192 176.000 -0.035 0.000 1.068 313 Q CA -0.880 54.907 55.803 -0.027 0.000 0.816 313 Q CB 1.979 30.642 28.738 -0.125 0.000 1.387 313 Q HN 0.670 nan 8.270 nan 0.000 0.413 314 L N 2.184 123.327 121.223 -0.134 0.000 2.362 314 L HA 0.658 4.999 4.340 0.002 0.000 0.271 314 L C -1.232 175.433 176.870 -0.342 0.000 1.002 314 L CA -1.032 53.768 54.840 -0.067 0.000 0.818 314 L CB 1.369 43.526 42.059 0.164 0.000 1.298 314 L HN 0.744 nan 8.230 nan 0.000 0.420 315 Y N -0.324 119.752 120.300 -0.372 0.000 2.634 315 Y HA 0.632 5.183 4.550 0.002 0.000 0.340 315 Y C 0.696 175.779 175.900 -1.361 0.000 1.058 315 Y CA -0.741 56.956 58.100 -0.671 0.000 1.081 315 Y CB 1.859 40.045 38.460 -0.457 0.000 1.295 315 Y HN 0.557 nan 8.280 nan 0.000 0.487 316 G N 0.148 108.016 108.800 -1.554 0.000 2.476 316 G HA2 0.431 4.392 3.960 0.002 0.000 0.286 316 G HA3 0.431 4.392 3.960 0.002 0.000 0.286 316 G C -0.980 173.627 174.900 -0.489 0.000 1.177 316 G CA -0.762 43.560 45.100 -1.296 0.000 0.870 316 G HN 0.609 nan 8.290 nan 0.000 0.528 317 Q N 0.240 119.870 119.800 -0.282 0.000 2.286 317 Q HA 0.385 4.726 4.340 0.002 0.000 0.290 317 Q C 0.069 175.986 176.000 -0.139 0.000 1.049 317 Q CA 0.404 56.099 55.803 -0.181 0.000 0.923 317 Q CB 0.694 29.351 28.738 -0.135 0.000 1.183 317 Q HN 0.596 nan 8.270 nan 0.000 0.383 318 R N 1.566 121.990 120.500 -0.128 0.000 2.725 318 R HA 0.398 4.739 4.340 0.002 0.000 0.254 318 R C -1.390 174.850 176.300 -0.100 0.000 1.076 318 R CA -0.211 55.830 56.100 -0.099 0.000 0.940 318 R CB 1.331 31.575 30.300 -0.093 0.000 1.260 318 R HN 0.912 nan 8.270 nan 0.000 0.466 319 T N 1.030 115.536 114.554 -0.080 0.000 2.910 319 T HA 0.474 4.825 4.350 0.002 0.000 0.287 319 T C -0.478 174.182 174.700 -0.067 0.000 1.050 319 T CA -0.289 61.762 62.100 -0.081 0.000 1.011 319 T CB 1.414 70.236 68.868 -0.076 0.000 1.195 319 T HN 0.675 nan 8.240 nan 0.000 0.540 320 E N -0.290 119.869 120.200 -0.068 0.000 2.442 320 E HA 0.407 4.758 4.350 0.002 0.000 0.262 320 E C 1.293 177.867 176.600 -0.043 0.000 1.004 320 E CA 0.103 56.469 56.400 -0.056 0.000 0.928 320 E CB -0.902 28.761 29.700 -0.061 0.000 0.937 320 E HN 1.628 nan 8.360 nan 0.000 0.446 321 G N 1.347 110.127 108.800 -0.032 0.000 2.148 321 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 321 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 321 G C 0.100 174.990 174.900 -0.016 0.000 0.981 321 G CA 0.703 45.789 45.100 -0.022 0.000 0.670 321 G HN 1.008 nan 8.290 nan 0.000 0.528 322 D N -0.750 119.639 120.400 -0.019 0.000 2.619 322 D HA 0.564 5.205 4.640 0.002 0.000 0.241 322 D C 0.007 176.306 176.300 -0.002 0.000 1.087 322 D CA -0.503 53.490 54.000 -0.012 0.000 0.851 322 D CB 1.095 41.880 40.800 -0.024 0.000 1.474 322 D HN 0.224 nan 8.370 nan 0.000 0.478 323 Q N 1.734 121.542 119.800 0.015 0.000 2.214 323 Q HA 0.239 4.580 4.340 0.002 0.000 0.251 323 Q C -0.497 175.529 176.000 0.045 0.000 0.936 323 Q CA -0.801 55.023 55.803 0.036 0.000 0.894 323 Q CB 1.017 29.784 28.738 0.048 0.000 1.252 323 Q HN 0.593 nan 8.270 nan 0.000 0.448 324 E N 2.678 122.922 120.200 0.074 0.000 2.376 324 E HA -0.038 4.313 4.350 0.002 0.000 0.266 324 E C -0.582 176.093 176.600 0.125 0.000 1.009 324 E CA -0.414 56.044 56.400 0.096 0.000 0.902 324 E CB 0.408 30.211 29.700 0.171 0.000 0.972 324 E HN 0.528 nan 8.360 nan 0.000 0.439 325 Q N 2.271 122.141 119.800 0.118 0.000 2.349 325 Q HA 0.015 4.356 4.340 0.002 0.000 0.287 325 Q C 0.525 176.623 176.000 0.165 0.000 1.044 325 Q CA 0.236 56.113 55.803 0.123 0.000 0.918 325 Q CB 1.003 29.809 28.738 0.115 0.000 1.242 325 Q HN 0.708 nan 8.270 nan 0.000 0.405 326 A N 2.182 125.070 122.820 0.113 0.000 1.972 326 A HA -0.260 4.061 4.320 0.002 0.000 0.219 326 A C 2.030 179.671 177.584 0.095 0.000 1.169 326 A CA 1.635 53.728 52.037 0.094 0.000 0.635 326 A CB -0.469 18.567 19.000 0.059 0.000 0.810 326 A HN 0.871 nan 8.150 nan 0.000 0.446 327 Q N -0.726 119.140 119.800 0.110 0.000 2.061 327 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 327 Q C 1.902 177.980 176.000 0.130 0.000 0.984 327 Q CA 2.133 57.998 55.803 0.103 0.000 0.846 327 Q CB -0.451 28.355 28.738 0.113 0.000 0.902 327 Q HN 0.838 nan 8.270 nan 0.000 0.421 328 W N 0.484 121.800 121.300 0.027 0.000 2.355 328 W HA -0.266 4.395 4.660 0.002 0.000 0.309 328 W C 2.089 178.623 176.519 0.025 0.000 1.206 328 W CA 2.561 59.924 57.345 0.031 0.000 1.284 328 W CB -0.392 29.094 29.460 0.043 0.000 1.145 328 W HN 0.243 nan 8.180 nan 0.000 0.502 329 R N 1.260 121.795 120.500 0.059 0.000 2.096 329 R HA -0.226 4.115 4.340 0.002 0.000 0.240 329 R C 2.106 178.317 176.300 -0.149 0.000 1.139 329 R CA 2.240 58.311 56.100 -0.049 0.000 0.952 329 R CB -1.360 28.980 30.300 0.066 0.000 0.854 329 R HN 0.418 nan 8.270 nan 0.000 0.436 330 K N 0.169 120.516 120.400 -0.089 0.000 2.026 330 K HA -0.166 4.155 4.320 0.002 0.000 0.208 330 K C 2.606 179.109 176.600 -0.162 0.000 1.048 330 K CA 1.732 57.962 56.287 -0.095 0.000 0.929 330 K CB -0.086 32.389 32.500 -0.043 0.000 0.713 330 K HN 0.606 nan 8.250 nan 0.000 0.439 331 Q N 0.290 119.966 119.800 -0.207 0.000 2.170 331 Q HA -0.163 4.178 4.340 0.002 0.000 0.203 331 Q C 2.110 177.868 176.000 -0.404 0.000 0.976 331 Q CA 1.127 56.774 55.803 -0.260 0.000 0.858 331 Q CB -0.114 28.483 28.738 -0.235 0.000 0.907 331 Q HN 0.251 nan 8.270 nan 0.000 0.433 332 I N 0.243 120.444 120.570 -0.615 0.000 2.400 332 I HA -0.041 4.130 4.170 0.002 0.000 0.248 332 I C 1.982 177.907 176.117 -0.321 0.000 1.109 332 I CA 0.791 61.725 61.300 -0.611 0.000 1.425 332 I CB -0.202 37.250 38.000 -0.913 0.000 1.094 332 I HN 0.048 nan 8.210 nan 0.000 0.425 333 A N -0.615 122.054 122.820 -0.252 0.000 2.070 333 A HA -0.141 4.180 4.320 0.002 0.000 0.220 333 A C 2.214 179.719 177.584 -0.132 0.000 1.159 333 A CA 1.773 53.718 52.037 -0.154 0.000 0.656 333 A CB -0.894 18.037 19.000 -0.114 0.000 0.800 333 A HN 0.455 nan 8.150 nan 0.000 0.453 334 S N -0.671 114.941 115.700 -0.146 0.000 2.607 334 S HA 0.178 4.649 4.470 0.002 0.000 0.224 334 S C 1.104 175.637 174.600 -0.111 0.000 0.969 334 S CA 0.447 58.578 58.200 -0.115 0.000 0.927 334 S CB -0.164 62.970 63.200 -0.110 0.000 0.772 334 S HN 0.528 nan 8.310 nan 0.000 0.533 335 L N 0.760 121.907 121.223 -0.126 0.000 2.731 335 L HA 0.435 4.776 4.340 0.002 0.000 0.240 335 L C 0.374 177.182 176.870 -0.104 0.000 1.120 335 L CA 0.301 55.073 54.840 -0.114 0.000 0.913 335 L CB 0.457 42.440 42.059 -0.126 0.000 1.213 335 L HN 0.331 nan 8.230 nan 0.000 0.515 336 I N -2.214 118.296 120.570 -0.100 0.000 2.908 336 I HA 0.362 4.532 4.170 0.002 0.000 0.319 336 I C -2.228 173.841 176.117 -0.080 0.000 1.471 336 I CA -1.225 60.021 61.300 -0.089 0.000 0.809 336 I CB 0.176 38.124 38.000 -0.087 0.000 2.186 336 I HN -0.120 nan 8.210 nan 0.000 0.607 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 337 P CB 0.000 31.664 31.700 -0.060 0.000 0.726