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 2bvx_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.158 176.117 0.068 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.018 38.000 0.030 0.000 1.214 17 V N 5.300 125.262 119.914 0.079 0.000 2.487 17 V HA 0.528 4.629 4.120 -0.031 0.000 0.298 17 V C 0.565 176.707 176.094 0.080 0.000 1.028 17 V CA -0.390 61.956 62.300 0.077 0.000 0.860 17 V CB 1.676 33.549 31.823 0.083 0.000 0.991 17 V HN 0.865 nan 8.190 nan 0.000 0.427 18 E N 1.725 121.964 120.200 0.065 0.000 3.170 18 E HA -0.197 4.134 4.350 -0.031 0.000 0.284 18 E C 0.947 177.584 176.600 0.063 0.000 0.967 18 E CA 1.072 57.509 56.400 0.062 0.000 0.919 18 E CB -1.294 28.449 29.700 0.072 0.000 1.469 18 E HN 1.003 nan 8.360 nan 0.000 0.444 19 G N 0.471 109.304 108.800 0.055 0.000 3.048 19 G HA2 0.422 4.363 3.960 -0.031 0.000 0.151 19 G HA3 0.422 4.363 3.960 -0.031 0.000 0.151 19 G C 0.054 174.972 174.900 0.030 0.000 1.803 19 G CA 0.872 45.999 45.100 0.045 0.000 1.047 19 G HN 0.768 nan 8.290 nan 0.000 0.513 20 S N -0.984 114.724 115.700 0.014 0.000 2.658 20 S HA 0.225 4.677 4.470 -0.031 0.000 0.312 20 S C -1.841 172.758 174.600 -0.003 0.000 1.006 20 S CA -0.801 57.404 58.200 0.010 0.000 0.855 20 S CB 0.907 64.116 63.200 0.015 0.000 1.053 20 S HN 0.412 nan 8.310 nan 0.000 0.455 21 D N 2.235 122.637 120.400 0.003 0.000 2.752 21 D HA 0.379 5.001 4.640 -0.031 0.000 0.225 21 D C 0.904 177.217 176.300 0.022 0.000 1.104 21 D CA 1.490 55.494 54.000 0.007 0.000 0.832 21 D CB 0.316 41.134 40.800 0.029 0.000 1.161 21 D HN 0.965 nan 8.370 nan 0.000 0.505 22 A N 3.214 126.055 122.820 0.034 0.000 2.313 22 A HA 0.282 4.583 4.320 -0.031 0.000 0.261 22 A C 0.421 178.049 177.584 0.073 0.000 1.090 22 A CA -0.489 51.565 52.037 0.028 0.000 0.807 22 A CB 0.446 19.433 19.000 -0.022 0.000 1.055 22 A HN 0.580 nan 8.150 nan 0.000 0.492 23 E N 0.507 120.683 120.200 -0.040 0.000 2.277 23 E HA 0.296 4.628 4.350 -0.031 0.000 0.274 23 E C -0.485 175.987 176.600 -0.214 0.000 1.022 23 E CA -0.786 55.554 56.400 -0.101 0.000 0.853 23 E CB 0.893 30.539 29.700 -0.090 0.000 1.086 23 E HN 0.432 nan 8.360 nan 0.000 0.397 24 I N 1.967 122.345 120.570 -0.320 0.000 2.741 24 I HA -0.050 4.101 4.170 -0.031 0.000 0.288 24 I C 1.409 177.410 176.117 -0.193 0.000 1.192 24 I CA 1.091 62.156 61.300 -0.391 0.000 1.426 24 I CB -0.740 37.053 38.000 -0.345 0.000 1.367 24 I HN 0.945 nan 8.210 nan 0.000 0.563 25 G N 5.472 114.179 108.800 -0.154 0.000 2.176 25 G HA2 -0.318 3.624 3.960 -0.031 0.000 0.252 25 G HA3 -0.318 3.624 3.960 -0.031 0.000 0.252 25 G C 0.797 175.554 174.900 -0.239 0.000 1.024 25 G CA 0.546 45.588 45.100 -0.096 0.000 0.755 25 G HN 0.666 nan 8.290 nan 0.000 0.507 26 M N -0.518 118.906 119.600 -0.295 0.000 2.435 26 M HA 0.290 4.751 4.480 -0.031 0.000 0.265 26 M C 0.861 176.751 176.300 -0.684 0.000 1.104 26 M CA 1.453 56.519 55.300 -0.390 0.000 1.140 26 M CB 0.489 32.920 32.600 -0.282 0.000 1.372 26 M HN 0.131 nan 8.290 nan 0.000 0.456 27 S N 1.477 116.754 115.700 -0.706 0.000 2.128 27 S HA 0.302 4.753 4.470 -0.031 0.000 0.157 27 S C -2.018 172.018 174.600 -0.940 0.000 1.650 27 S CA -0.979 56.532 58.200 -1.149 0.000 1.269 27 S CB 0.952 63.707 63.200 -0.742 0.000 1.227 27 S HN 0.298 nan 8.310 nan 0.000 0.405 28 P HA -0.029 nan 4.420 nan 0.000 0.236 28 P C 0.506 177.712 177.300 -0.158 0.000 1.172 28 P CA 0.608 63.500 63.100 -0.346 0.000 0.759 28 P CB -0.220 31.355 31.700 -0.208 0.000 0.843 29 W N -1.328 119.954 121.300 -0.030 0.000 3.220 29 W HA 0.461 5.104 4.660 -0.027 0.000 0.328 29 W C 0.528 177.063 176.519 0.027 0.000 1.205 29 W CA -0.708 56.629 57.345 -0.014 0.000 1.773 29 W CB -1.308 28.126 29.460 -0.042 0.000 1.086 29 W HN -0.208 nan 8.180 nan 0.000 0.622 30 Q N 2.276 122.101 119.800 0.042 0.000 2.330 30 Q HA 0.312 4.634 4.340 -0.031 0.000 0.279 30 Q C -0.731 175.402 176.000 0.222 0.000 1.024 30 Q CA 0.370 56.239 55.803 0.111 0.000 0.900 30 Q CB 0.948 29.636 28.738 -0.083 0.000 1.221 30 Q HN 0.129 nan 8.270 nan 0.000 0.396 31 V N 5.359 125.438 119.914 0.275 0.000 2.709 31 V HA 0.433 4.535 4.120 -0.031 0.000 0.308 31 V C -0.473 175.834 176.094 0.355 0.000 1.062 31 V CA -0.822 61.649 62.300 0.285 0.000 0.901 31 V CB 1.855 33.817 31.823 0.231 0.000 1.003 31 V HN 0.920 nan 8.190 nan 0.000 0.425 32 M N 4.373 124.158 119.600 0.308 0.000 2.238 32 M HA 0.550 5.012 4.480 -0.031 0.000 0.350 32 M C -1.277 175.144 176.300 0.202 0.000 1.138 32 M CA -0.886 54.572 55.300 0.263 0.000 1.040 32 M CB 1.301 33.900 32.600 -0.002 0.000 1.639 32 M HN 0.585 nan 8.290 nan 0.000 0.451 33 L N 6.417 127.763 121.223 0.204 0.000 2.389 33 L HA 0.362 4.684 4.340 -0.031 0.000 0.265 33 L C -1.341 175.633 176.870 0.173 0.000 1.167 33 L CA 0.192 55.131 54.840 0.165 0.000 1.045 33 L CB -0.506 41.627 42.059 0.123 0.000 1.351 33 L HN 0.549 nan 8.230 nan 0.000 0.419 34 F N 3.295 123.248 119.950 0.006 0.000 2.412 34 F HA 0.354 4.862 4.527 -0.031 0.000 0.348 34 F C 0.810 176.603 175.800 -0.012 0.000 1.102 34 F CA -0.244 57.745 58.000 -0.019 0.000 1.196 34 F CB 0.549 39.528 39.000 -0.036 0.000 1.144 34 F HN 0.333 nan 8.300 nan 0.000 0.541 35 R N 5.420 125.670 120.500 -0.416 0.000 2.221 35 R HA 0.183 4.505 4.340 -0.031 0.000 0.327 35 R C 1.027 177.161 176.300 -0.277 0.000 1.033 35 R CA -0.394 55.545 56.100 -0.269 0.000 0.887 35 R CB 0.796 30.945 30.300 -0.251 0.000 1.057 35 R HN 0.787 nan 8.270 nan 0.000 0.455 36 K N 2.916 123.264 120.400 -0.087 0.000 2.242 36 K HA -0.101 4.201 4.320 -0.031 0.000 0.206 36 K C -1.328 175.230 176.600 -0.071 0.000 1.045 36 K CA 0.764 57.033 56.287 -0.030 0.000 0.930 36 K CB -0.881 31.614 32.500 -0.009 0.000 0.726 36 K HN 0.569 nan 8.250 nan 0.000 0.462 37 P HA -0.080 nan 4.420 nan 0.000 0.264 37 P C -0.818 176.366 177.300 -0.194 0.000 1.193 37 P CA 0.475 63.511 63.100 -0.107 0.000 0.763 37 P CB 0.416 32.067 31.700 -0.082 0.000 0.810 38 Q N 2.502 122.183 119.800 -0.198 0.000 2.320 38 Q HA -0.020 4.302 4.340 -0.031 0.000 0.311 38 Q C 0.661 176.330 176.000 -0.552 0.000 1.083 38 Q CA 1.168 56.723 55.803 -0.413 0.000 1.001 38 Q CB -0.028 28.698 28.738 -0.020 0.000 1.074 38 Q HN 0.552 nan 8.270 nan 0.000 0.379 39 E N 1.270 120.847 120.200 -1.038 0.000 2.417 39 E HA 0.306 4.637 4.350 -0.031 0.000 0.280 39 E C -1.622 174.649 176.600 -0.549 0.000 1.112 39 E CA -1.019 55.037 56.400 -0.574 0.000 0.863 39 E CB 0.381 29.923 29.700 -0.263 0.000 1.346 39 E HN 0.266 nan 8.360 nan 0.000 0.443 40 L N 0.878 122.016 121.223 -0.141 0.000 2.464 40 L HA 0.355 4.676 4.340 -0.031 0.000 0.264 40 L C -0.269 176.586 176.870 -0.025 0.000 1.199 40 L CA 0.357 55.199 54.840 0.003 0.000 0.818 40 L CB 0.610 42.715 42.059 0.076 0.000 1.102 40 L HN 0.867 nan 8.230 nan 0.000 0.473 41 L N 0.755 121.999 121.223 0.036 0.000 2.437 41 L HA 0.288 4.610 4.340 -0.031 0.000 0.188 41 L C -0.360 176.548 176.870 0.062 0.000 1.123 41 L CA -0.104 54.750 54.840 0.024 0.000 0.981 41 L CB 0.626 42.683 42.059 -0.003 0.000 1.935 41 L HN 0.554 nan 8.230 nan 0.000 0.494 42 c N -0.462 118.198 118.600 0.101 0.000 3.312 42 c HA 0.661 5.212 4.570 -0.031 0.000 0.332 42 c C 0.348 174.553 174.090 0.191 0.000 1.340 42 c CA -0.954 55.445 56.329 0.117 0.000 1.265 42 c CB 1.186 43.724 42.510 0.047 0.000 1.563 42 c HN 0.471 nan 8.230 nan 0.000 0.471 43 G N 0.263 109.186 108.800 0.205 0.000 2.535 43 G HA2 0.863 4.804 3.960 -0.031 0.000 0.303 43 G HA3 0.863 4.804 3.960 -0.031 0.000 0.303 43 G C -0.689 174.334 174.900 0.206 0.000 1.237 43 G CA 0.331 45.582 45.100 0.252 0.000 0.986 43 G HN 1.719 nan 8.290 nan 0.000 0.494 44 A N -0.869 122.084 122.820 0.220 0.000 2.583 44 A HA 0.720 5.022 4.320 -0.031 0.000 0.292 44 A C -0.288 177.431 177.584 0.225 0.000 1.045 44 A CA 0.103 52.262 52.037 0.204 0.000 0.672 44 A CB 0.839 19.955 19.000 0.193 0.000 1.283 44 A HN 1.975 nan 8.150 nan 0.000 0.419 45 S N -0.097 115.731 115.700 0.214 0.000 2.607 45 S HA 0.751 5.203 4.470 -0.031 0.000 0.303 45 S C -0.831 173.892 174.600 0.206 0.000 1.086 45 S CA -0.621 57.719 58.200 0.234 0.000 0.995 45 S CB 1.532 64.830 63.200 0.164 0.000 1.084 45 S HN 1.741 nan 8.310 nan 0.000 0.507 46 L N 3.331 124.687 121.223 0.221 0.000 2.270 46 L HA 0.465 4.786 4.340 -0.031 0.000 0.286 46 L C 0.739 177.680 176.870 0.117 0.000 1.059 46 L CA -0.682 54.268 54.840 0.184 0.000 0.839 46 L CB 0.035 42.206 42.059 0.187 0.000 1.221 46 L HN 0.879 nan 8.230 nan 0.000 0.431 47 I N 0.787 121.435 120.570 0.130 0.000 2.333 47 I HA 0.120 4.271 4.170 -0.031 0.000 0.246 47 I C 1.028 177.204 176.117 0.098 0.000 1.106 47 I CA 0.578 61.928 61.300 0.083 0.000 1.411 47 I CB -0.069 37.986 38.000 0.092 0.000 1.082 47 I HN 0.595 nan 8.210 nan 0.000 0.420 48 S N 0.350 116.167 115.700 0.196 0.000 2.900 48 S HA 0.186 4.637 4.470 -0.031 0.000 0.320 48 S C 0.389 175.163 174.600 0.290 0.000 1.130 48 S CA -0.072 58.272 58.200 0.239 0.000 0.863 48 S CB 1.302 64.709 63.200 0.344 0.000 1.295 48 S HN 0.505 nan 8.310 nan 0.000 0.596 49 D N -0.251 120.334 120.400 0.308 0.000 2.340 49 D HA 0.081 4.702 4.640 -0.031 0.000 0.220 49 D C 0.821 177.179 176.300 0.097 0.000 1.039 49 D CA 0.254 54.420 54.000 0.277 0.000 0.866 49 D CB 0.152 41.010 40.800 0.097 0.000 0.913 49 D HN 0.439 nan 8.370 nan 0.000 0.523 50 R N -0.711 119.821 120.500 0.052 0.000 2.559 50 R HA 0.184 4.506 4.340 -0.031 0.000 0.448 50 R C -1.643 174.420 176.300 -0.395 0.000 0.953 50 R CA -0.434 55.558 56.100 -0.180 0.000 1.086 50 R CB 0.241 30.370 30.300 -0.284 0.000 1.491 50 R HN -0.052 nan 8.270 nan 0.000 0.597 51 W N 0.377 121.714 121.300 0.061 0.000 3.326 51 W HA 0.391 5.036 4.660 -0.024 0.000 0.333 51 W C -0.866 175.695 176.519 0.071 0.000 1.108 51 W CA -0.779 56.593 57.345 0.044 0.000 1.245 51 W CB 1.853 31.318 29.460 0.008 0.000 1.331 51 W HN -0.280 nan 8.180 nan 0.000 0.464 52 V N 4.483 124.614 119.914 0.361 0.000 2.630 52 V HA 0.547 4.649 4.120 -0.031 0.000 0.305 52 V C -0.880 175.372 176.094 0.262 0.000 1.046 52 V CA -1.044 61.415 62.300 0.264 0.000 0.934 52 V CB 1.757 33.707 31.823 0.211 0.000 1.003 52 V HN 0.330 nan 8.190 nan 0.000 0.451 53 L N 3.540 124.892 121.223 0.215 0.000 2.376 53 L HA 0.841 5.162 4.340 -0.031 0.000 0.275 53 L C -0.388 176.592 176.870 0.183 0.000 0.987 53 L CA 0.553 55.513 54.840 0.200 0.000 0.828 53 L CB 1.696 43.860 42.059 0.174 0.000 1.249 53 L HN 0.840 nan 8.230 nan 0.000 0.409 54 T N 3.220 117.877 114.554 0.173 0.000 2.841 54 T HA 0.821 5.153 4.350 -0.031 0.000 0.296 54 T C -0.892 173.868 174.700 0.100 0.000 1.166 54 T CA -0.082 62.100 62.100 0.136 0.000 1.007 54 T CB 1.394 70.331 68.868 0.116 0.000 1.253 54 T HN 0.930 nan 8.240 nan 0.000 0.511 55 A N 1.482 124.336 122.820 0.057 0.000 2.488 55 A HA 0.581 4.883 4.320 -0.031 0.000 0.249 55 A C 1.650 179.183 177.584 -0.086 0.000 1.083 55 A CA 0.429 52.477 52.037 0.019 0.000 0.768 55 A CB -0.362 18.627 19.000 -0.018 0.000 1.017 55 A HN 1.239 nan 8.150 nan 0.000 0.496 56 A N 2.339 125.101 122.820 -0.096 0.000 1.908 56 A HA -0.183 4.119 4.320 -0.031 0.000 0.218 56 A C 1.671 179.084 177.584 -0.286 0.000 1.181 56 A CA 1.724 53.575 52.037 -0.311 0.000 0.627 56 A CB -0.975 17.570 19.000 -0.759 0.000 0.818 56 A HN 1.140 nan 8.150 nan 0.000 0.445 57 H N -1.743 117.235 119.070 -0.154 0.000 2.606 57 H HA 0.094 4.631 4.556 -0.031 0.000 0.283 57 H C 0.858 176.221 175.328 0.058 0.000 1.084 57 H CA 0.746 56.844 56.048 0.084 0.000 1.191 57 H CB -1.078 28.832 29.762 0.246 0.000 1.289 57 H HN 0.369 nan 8.280 nan 0.000 0.628 58 c N 0.677 119.146 118.600 -0.219 0.000 3.038 58 c HA 0.402 4.953 4.570 -0.031 0.000 0.279 58 c C 0.906 174.960 174.090 -0.061 0.000 1.276 58 c CA -0.354 55.879 56.329 -0.161 0.000 1.697 58 c CB -0.399 42.015 42.510 -0.160 0.000 2.032 58 c HN 0.428 nan 8.230 nan 0.000 0.636 59 L N -0.979 120.216 121.223 -0.047 0.000 2.303 59 L HA 0.539 4.861 4.340 -0.031 0.000 0.256 59 L C 0.040 176.895 176.870 -0.025 0.000 1.034 59 L CA -0.116 54.708 54.840 -0.026 0.000 0.832 59 L CB 1.527 43.578 42.059 -0.013 0.000 1.403 59 L HN -0.137 nan 8.230 nan 0.000 0.419 60 T N -1.518 113.022 114.554 -0.023 0.000 2.923 60 T HA 0.230 4.561 4.350 -0.031 0.000 0.281 60 T C 0.762 175.455 174.700 -0.013 0.000 0.995 60 T CA -0.180 61.907 62.100 -0.022 0.000 0.985 60 T CB 1.322 70.174 68.868 -0.026 0.000 1.114 60 T HN 0.659 nan 8.240 nan 0.000 0.548 61 E N 1.211 121.403 120.200 -0.014 0.000 2.033 61 E HA -0.127 4.204 4.350 -0.031 0.000 0.199 61 E C 1.694 178.293 176.600 -0.002 0.000 1.011 61 E CA 1.262 57.660 56.400 -0.004 0.000 0.815 61 E CB -0.169 29.523 29.700 -0.014 0.000 0.755 61 E HN 0.495 nan 8.360 nan 0.000 0.451 62 N N 0.731 119.425 118.700 -0.010 0.000 2.617 62 N HA -0.106 4.615 4.740 -0.031 0.000 0.198 62 N C -0.193 175.312 175.510 -0.008 0.000 1.317 62 N CA 0.534 53.579 53.050 -0.008 0.000 0.892 62 N CB 0.038 38.517 38.487 -0.013 0.000 1.041 62 N HN 0.134 nan 8.380 nan 0.000 0.450 63 D N -1.147 119.249 120.400 -0.008 0.000 2.423 63 D HA 0.188 4.810 4.640 -0.031 0.000 0.208 63 D C -0.258 176.036 176.300 -0.010 0.000 1.068 63 D CA 0.274 54.266 54.000 -0.014 0.000 0.860 63 D CB 0.697 41.483 40.800 -0.022 0.000 0.992 63 D HN 0.111 nan 8.370 nan 0.000 0.504 64 L N -0.463 120.765 121.223 0.008 0.000 2.257 64 L HA 0.602 4.924 4.340 -0.031 0.000 0.257 64 L C -0.896 176.008 176.870 0.057 0.000 1.033 64 L CA -0.888 53.969 54.840 0.028 0.000 0.835 64 L CB 1.486 43.565 42.059 0.032 0.000 1.398 64 L HN -0.284 nan 8.230 nan 0.000 0.429 65 L N 0.410 121.694 121.223 0.100 0.000 2.455 65 L HA 0.634 4.956 4.340 -0.031 0.000 0.264 65 L C -1.115 175.836 176.870 0.134 0.000 0.968 65 L CA -0.804 54.104 54.840 0.113 0.000 0.827 65 L CB 2.408 44.550 42.059 0.137 0.000 1.317 65 L HN 0.212 nan 8.230 nan 0.000 0.407 66 V N 2.840 122.817 119.914 0.105 0.000 2.567 66 V HA 0.488 4.589 4.120 -0.031 0.000 0.289 66 V C -0.114 176.039 176.094 0.097 0.000 1.049 66 V CA -0.479 61.889 62.300 0.113 0.000 0.969 66 V CB 1.638 33.526 31.823 0.107 0.000 0.995 66 V HN 0.681 nan 8.190 nan 0.000 0.471 67 R N 4.883 125.443 120.500 0.100 0.000 2.521 67 R HA 0.561 4.883 4.340 -0.031 0.000 0.295 67 R C -1.250 175.115 176.300 0.108 0.000 1.183 67 R CA -0.399 55.742 56.100 0.068 0.000 0.957 67 R CB 1.471 31.757 30.300 -0.024 0.000 1.171 67 R HN 0.578 nan 8.270 nan 0.000 0.494 68 I N 0.769 121.410 120.570 0.119 0.000 2.488 68 I HA 0.406 4.558 4.170 -0.031 0.000 0.299 68 I C 1.114 177.308 176.117 0.128 0.000 0.984 68 I CA -0.237 61.151 61.300 0.146 0.000 1.250 68 I CB 1.788 39.883 38.000 0.158 0.000 1.389 68 I HN 0.889 nan 8.210 nan 0.000 0.488 69 G N 3.505 112.391 108.800 0.143 0.000 2.142 69 G HA2 -0.197 3.745 3.960 -0.031 0.000 0.225 69 G HA3 -0.197 3.745 3.960 -0.031 0.000 0.225 69 G C -0.085 174.874 174.900 0.098 0.000 1.015 69 G CA -0.422 44.757 45.100 0.133 0.000 0.716 69 G HN 0.602 nan 8.290 nan 0.000 0.508 70 K N -1.570 118.928 120.400 0.163 0.000 2.139 70 K HA 0.714 5.016 4.320 -0.031 0.000 0.243 70 K C 0.562 177.377 176.600 0.358 0.000 0.983 70 K CA -0.587 55.809 56.287 0.183 0.000 0.890 70 K CB 1.532 34.094 32.500 0.103 0.000 1.090 70 K HN 0.270 nan 8.250 nan 0.000 0.445 71 H N -1.147 118.045 119.070 0.204 0.000 3.049 71 H HA 0.143 4.681 4.556 -0.031 0.000 0.212 71 H C -0.363 175.143 175.328 0.297 0.000 0.894 71 H CA 0.095 56.271 56.048 0.213 0.000 0.968 71 H CB 0.703 30.473 29.762 0.013 0.000 1.271 71 H HN 0.397 nan 8.280 nan 0.000 0.531 72 S N 0.456 116.212 115.700 0.093 0.000 2.525 72 S HA 0.260 4.711 4.470 -0.031 0.000 0.278 72 S C 1.136 175.649 174.600 -0.146 0.000 1.234 72 S CA -0.555 57.631 58.200 -0.023 0.000 1.058 72 S CB 1.190 64.371 63.200 -0.031 0.000 0.983 72 S HN 0.527 nan 8.310 nan 0.000 0.495 73 R N 1.940 122.325 120.500 -0.192 0.000 2.200 73 R HA -0.008 4.314 4.340 -0.031 0.000 0.208 73 R C 1.672 177.794 176.300 -0.295 0.000 1.033 73 R CA 1.767 57.583 56.100 -0.473 0.000 1.000 73 R CB -0.232 29.918 30.300 -0.251 0.000 0.906 73 R HN 0.831 nan 8.270 nan 0.000 0.462 74 T N -1.993 112.469 114.554 -0.154 0.000 3.038 74 T HA 0.087 4.418 4.350 -0.031 0.000 0.244 74 T C 0.849 175.499 174.700 -0.084 0.000 1.016 74 T CA -0.452 61.593 62.100 -0.091 0.000 1.098 74 T CB -0.113 68.734 68.868 -0.035 0.000 0.954 74 T HN 0.232 nan 8.240 nan 0.000 0.469 75 R N 0.340 120.796 120.500 -0.074 0.000 2.490 75 R HA 0.410 4.731 4.340 -0.031 0.000 0.280 75 R C 0.326 176.600 176.300 -0.044 0.000 1.077 75 R CA -0.801 55.274 56.100 -0.042 0.000 1.065 75 R CB 0.350 30.628 30.300 -0.036 0.000 1.003 75 R HN 0.276 nan 8.270 nan 0.000 0.470 76 Y N 2.645 122.864 120.300 -0.134 0.000 2.986 76 Y HA 0.281 4.812 4.550 -0.031 0.000 0.509 76 Y C -0.036 175.802 175.900 -0.103 0.000 1.480 76 Y CA -0.282 57.729 58.100 -0.149 0.000 2.137 76 Y CB 0.445 38.826 38.460 -0.132 0.000 1.765 76 Y HN 0.735 nan 8.280 nan 0.000 0.675 77 R N 0.150 120.346 120.500 -0.506 0.000 2.680 77 R HA 0.237 4.558 4.340 -0.031 0.000 0.269 77 R C -0.385 175.767 176.300 -0.246 0.000 1.026 77 R CA 0.307 56.125 56.100 -0.470 0.000 0.889 77 R CB 0.948 31.115 30.300 -0.222 0.000 1.241 77 R HN 0.950 nan 8.270 nan 0.000 0.463 78 N N 0.555 119.152 118.700 -0.171 0.000 2.927 78 N HA -0.287 4.435 4.740 -0.031 0.000 0.215 78 N C 0.832 176.323 175.510 -0.031 0.000 0.868 78 N CA 1.756 54.767 53.050 -0.065 0.000 1.075 78 N CB -0.917 37.547 38.487 -0.038 0.000 0.989 78 N HN 0.506 nan 8.380 nan 0.000 0.609 79 I N 1.055 121.571 120.570 -0.089 0.000 2.726 79 I HA -0.030 4.122 4.170 -0.031 0.000 0.243 79 I C 1.333 177.449 176.117 -0.002 0.000 1.082 79 I CA 0.316 61.606 61.300 -0.016 0.000 1.447 79 I CB -0.155 37.748 38.000 -0.162 0.000 1.250 79 I HN 0.220 nan 8.210 nan 0.000 0.453 80 E N 2.565 122.699 120.200 -0.110 0.000 2.392 80 E HA 0.217 4.548 4.350 -0.031 0.000 0.256 80 E C -0.749 175.841 176.600 -0.015 0.000 1.145 80 E CA -0.367 55.999 56.400 -0.058 0.000 0.929 80 E CB 0.752 30.384 29.700 -0.113 0.000 0.998 80 E HN -0.031 nan 8.360 nan 0.000 0.442 81 K N 1.474 121.908 120.400 0.056 0.000 2.464 81 K HA 0.465 4.766 4.320 -0.031 0.000 0.253 81 K C -0.865 175.796 176.600 0.102 0.000 0.933 81 K CA -0.651 55.690 56.287 0.091 0.000 0.801 81 K CB 1.889 34.440 32.500 0.085 0.000 1.271 81 K HN 0.568 nan 8.250 nan 0.000 0.430 82 I N 1.193 121.827 120.570 0.107 0.000 2.437 82 I HA 0.188 4.339 4.170 -0.031 0.000 0.279 82 I C -0.042 176.107 176.117 0.054 0.000 1.028 82 I CA -0.603 60.742 61.300 0.075 0.000 1.142 82 I CB 1.777 39.809 38.000 0.053 0.000 1.266 82 I HN 0.311 nan 8.210 nan 0.000 0.461 83 S N 7.182 122.915 115.700 0.054 0.000 2.475 83 S HA 0.668 5.120 4.470 -0.031 0.000 0.298 83 S C -0.108 174.512 174.600 0.034 0.000 1.119 83 S CA -0.678 57.544 58.200 0.037 0.000 1.085 83 S CB 0.894 64.114 63.200 0.033 0.000 1.028 83 S HN 0.474 nan 8.310 nan 0.000 0.489 84 M N 3.917 123.528 119.600 0.019 0.000 2.202 84 M HA 0.349 4.810 4.480 -0.031 0.000 0.316 84 M C -0.372 175.934 176.300 0.010 0.000 1.138 84 M CA -0.211 55.099 55.300 0.017 0.000 1.151 84 M CB 0.351 32.955 32.600 0.006 0.000 1.422 84 M HN 0.425 nan 8.290 nan 0.000 0.471 85 L N 0.890 122.122 121.223 0.015 0.000 2.375 85 L HA 0.234 4.556 4.340 -0.031 0.000 0.271 85 L C 1.105 177.971 176.870 -0.007 0.000 1.107 85 L CA -0.052 54.795 54.840 0.012 0.000 0.806 85 L CB 0.795 42.875 42.059 0.034 0.000 1.146 85 L HN 0.822 nan 8.230 nan 0.000 0.447 86 E N 1.198 121.387 120.200 -0.018 0.000 2.514 86 E HA 0.088 4.419 4.350 -0.031 0.000 0.215 86 E C -0.633 175.961 176.600 -0.010 0.000 0.946 86 E CA 0.124 56.507 56.400 -0.027 0.000 1.038 86 E CB 0.893 30.558 29.700 -0.058 0.000 1.069 86 E HN 0.424 nan 8.360 nan 0.000 0.503 87 K N 0.351 120.769 120.400 0.029 0.000 2.633 87 K HA 0.256 4.557 4.320 -0.031 0.000 0.268 87 K C -2.018 174.663 176.600 0.134 0.000 1.005 87 K CA -0.087 56.211 56.287 0.019 0.000 0.976 87 K CB 0.429 32.943 32.500 0.023 0.000 1.372 87 K HN -0.021 nan 8.250 nan 0.000 0.420 88 I N 5.286 125.862 120.570 0.009 0.000 2.312 88 I HA 0.315 4.466 4.170 -0.031 0.000 0.290 88 I C -0.640 175.516 176.117 0.065 0.000 1.008 88 I CA -0.845 60.527 61.300 0.121 0.000 1.226 88 I CB 0.612 38.650 38.000 0.063 0.000 1.371 88 I HN 0.493 nan 8.210 nan 0.000 0.468 89 Y N 7.049 127.468 120.300 0.198 0.000 2.417 89 Y HA 0.498 5.028 4.550 -0.033 0.000 0.336 89 Y C 0.231 176.401 175.900 0.450 0.000 0.961 89 Y CA -0.522 57.738 58.100 0.266 0.000 1.215 89 Y CB 0.770 39.350 38.460 0.200 0.000 1.120 89 Y HN 0.355 nan 8.280 nan 0.000 0.499 90 I N 2.915 123.748 120.570 0.439 0.000 2.498 90 I HA 0.174 4.326 4.170 -0.031 0.000 0.301 90 I C 0.264 176.481 176.117 0.166 0.000 0.984 90 I CA -1.123 60.338 61.300 0.269 0.000 1.204 90 I CB 1.110 39.179 38.000 0.116 0.000 1.362 90 I HN 0.535 nan 8.210 nan 0.000 0.471 91 H N 7.740 126.551 119.070 -0.432 0.000 3.046 91 H HA 0.058 4.597 4.556 -0.029 0.000 0.303 91 H C -1.622 173.608 175.328 -0.162 0.000 1.002 91 H CA -1.430 54.167 56.048 -0.750 0.000 1.460 91 H CB 1.195 30.409 29.762 -0.913 0.000 1.493 91 H HN 0.327 nan 8.280 nan 0.000 0.559 92 P HA -0.141 nan 4.420 nan 0.000 0.222 92 P C 0.200 177.640 177.300 0.233 0.000 1.142 92 P CA 1.175 64.377 63.100 0.170 0.000 0.788 92 P CB 0.296 32.068 31.700 0.120 0.000 0.767 93 R N -0.814 119.918 120.500 0.387 0.000 2.997 93 R HA 0.169 4.490 4.340 -0.031 0.000 0.358 93 R C -0.335 175.978 176.300 0.023 0.000 1.191 93 R CA -0.678 55.513 56.100 0.150 0.000 1.113 93 R CB -0.254 30.105 30.300 0.098 0.000 1.433 93 R HN 0.106 nan 8.270 nan 0.000 0.584 94 Y N 1.196 121.496 120.300 -0.000 0.000 2.556 94 Y HA 0.216 4.744 4.550 -0.038 0.000 0.352 94 Y C -0.307 175.603 175.900 0.017 0.000 1.006 94 Y CA -1.626 56.468 58.100 -0.010 0.000 1.277 94 Y CB 0.122 38.636 38.460 0.091 0.000 1.136 94 Y HN -0.024 nan 8.280 nan 0.000 0.523 95 N N 7.792 126.279 118.700 -0.355 0.000 2.605 95 N HA 0.013 4.735 4.740 -0.031 0.000 0.258 95 N C -0.234 174.844 175.510 -0.719 0.000 1.156 95 N CA -0.376 52.333 53.050 -0.569 0.000 1.008 95 N CB -0.090 38.172 38.487 -0.374 0.000 1.354 95 N HN 0.716 nan 8.380 nan 0.000 0.509 96 W N 3.420 124.210 121.300 -0.850 0.000 2.564 96 W HA 0.209 4.853 4.660 -0.027 0.000 0.447 96 W C 0.852 177.163 176.519 -0.346 0.000 0.701 96 W CA -0.656 56.291 57.345 -0.663 0.000 2.223 96 W CB -0.934 28.144 29.460 -0.637 0.000 0.990 96 W HN 0.556 nan 8.180 nan 0.000 0.698 97 E N 3.018 122.971 120.200 -0.411 0.000 2.446 97 E HA -0.365 3.966 4.350 -0.031 0.000 0.248 97 E C 0.967 177.367 176.600 -0.333 0.000 1.081 97 E CA 3.024 59.233 56.400 -0.319 0.000 1.143 97 E CB -0.306 29.224 29.700 -0.284 0.000 1.012 97 E HN 0.455 nan 8.360 nan 0.000 0.487 98 N N -1.196 117.292 118.700 -0.353 0.000 2.381 98 N HA 0.045 4.766 4.740 -0.031 0.000 0.257 98 N C -0.189 175.070 175.510 -0.419 0.000 1.409 98 N CA 0.151 52.933 53.050 -0.447 0.000 0.836 98 N CB -0.201 38.060 38.487 -0.377 0.000 1.384 98 N HN 0.295 nan 8.380 nan 0.000 0.490 99 L N 0.570 121.611 121.223 -0.302 0.000 3.677 99 L HA -0.258 4.063 4.340 -0.031 0.000 0.464 99 L C -0.584 176.307 176.870 0.034 0.000 1.278 99 L CA 0.685 55.468 54.840 -0.095 0.000 0.806 99 L CB -1.440 40.553 42.059 -0.111 0.000 1.610 99 L HN 0.338 nan 8.230 nan 0.000 0.867 100 D N 1.030 121.405 120.400 -0.041 0.000 2.255 100 D HA 0.372 4.993 4.640 -0.031 0.000 0.249 100 D C 0.871 177.186 176.300 0.025 0.000 1.078 100 D CA -0.097 53.900 54.000 -0.005 0.000 0.896 100 D CB 0.577 41.329 40.800 -0.079 0.000 1.194 100 D HN 0.209 nan 8.370 nan 0.000 0.429 101 R N 2.038 122.532 120.500 -0.011 0.000 3.531 101 R HA -0.213 4.109 4.340 -0.031 0.000 0.280 101 R C -0.651 175.656 176.300 0.012 0.000 1.130 101 R CA 0.672 56.691 56.100 -0.134 0.000 0.757 101 R CB -1.902 28.115 30.300 -0.473 0.000 1.218 101 R HN 0.565 nan 8.270 nan 0.000 0.454 102 D N 1.359 121.850 120.400 0.150 0.000 2.848 102 D HA 0.173 4.795 4.640 -0.031 0.000 0.232 102 D C 0.234 176.553 176.300 0.031 0.000 1.107 102 D CA 0.204 54.292 54.000 0.148 0.000 1.020 102 D CB -0.018 40.972 40.800 0.318 0.000 1.148 102 D HN 0.416 nan 8.370 nan 0.000 0.453 103 I N 0.197 120.735 120.570 -0.053 0.000 2.910 103 I HA 0.746 4.897 4.170 -0.031 0.000 0.310 103 I C -1.245 174.867 176.117 -0.008 0.000 1.043 103 I CA -0.849 60.464 61.300 0.020 0.000 1.053 103 I CB 1.688 39.739 38.000 0.086 0.000 1.242 103 I HN 0.202 nan 8.210 nan 0.000 0.452 104 A N 6.192 129.125 122.820 0.189 0.000 2.582 104 A HA 0.644 4.945 4.320 -0.031 0.000 0.297 104 A C -1.962 175.860 177.584 0.396 0.000 1.059 104 A CA -0.529 51.695 52.037 0.312 0.000 0.705 104 A CB 1.114 20.192 19.000 0.131 0.000 1.279 104 A HN 0.598 nan 8.150 nan 0.000 0.404 105 L N 1.284 122.796 121.223 0.482 0.000 2.313 105 L HA 0.819 5.141 4.340 -0.031 0.000 0.268 105 L C -0.205 176.924 176.870 0.433 0.000 1.010 105 L CA -0.615 54.434 54.840 0.349 0.000 0.814 105 L CB 2.030 44.134 42.059 0.075 0.000 1.304 105 L HN 0.755 nan 8.230 nan 0.000 0.441 106 M N 1.834 121.719 119.600 0.475 0.000 2.324 106 M HA 0.349 4.811 4.480 -0.031 0.000 0.288 106 M C -1.078 175.405 176.300 0.305 0.000 1.097 106 M CA -0.501 55.034 55.300 0.393 0.000 0.928 106 M CB 2.762 35.506 32.600 0.240 0.000 1.648 106 M HN 0.387 nan 8.290 nan 0.000 0.460 107 K N 4.007 124.437 120.400 0.051 0.000 2.240 107 K HA 0.597 4.898 4.320 -0.031 0.000 0.271 107 K C -1.265 175.174 176.600 -0.270 0.000 1.018 107 K CA -0.433 55.532 56.287 -0.536 0.000 0.874 107 K CB 0.921 32.982 32.500 -0.731 0.000 1.098 107 K HN 0.716 nan 8.250 nan 0.000 0.458 108 L N 5.045 126.101 121.223 -0.277 0.000 2.397 108 L HA 0.148 4.470 4.340 -0.031 0.000 0.271 108 L C 1.519 178.296 176.870 -0.156 0.000 1.148 108 L CA -0.266 54.490 54.840 -0.140 0.000 0.825 108 L CB 0.931 42.938 42.059 -0.087 0.000 1.117 108 L HN 0.738 nan 8.230 nan 0.000 0.456 109 K N 1.800 122.146 120.400 -0.091 0.000 1.991 109 K HA -0.101 4.200 4.320 -0.031 0.000 0.212 109 K C 0.018 176.569 176.600 -0.081 0.000 1.049 109 K CA 1.583 57.823 56.287 -0.078 0.000 0.932 109 K CB 0.055 32.528 32.500 -0.045 0.000 0.717 109 K HN 0.487 nan 8.250 nan 0.000 0.441 110 K N 1.382 121.743 120.400 -0.064 0.000 2.323 110 K HA 0.256 4.558 4.320 -0.031 0.000 0.259 110 K C -2.621 173.941 176.600 -0.064 0.000 0.947 110 K CA -2.099 54.153 56.287 -0.060 0.000 0.819 110 K CB 1.771 34.248 32.500 -0.039 0.000 1.109 110 K HN -0.017 nan 8.250 nan 0.000 0.429 111 P HA -0.057 nan 4.420 nan 0.000 0.267 111 P C 0.063 177.316 177.300 -0.078 0.000 1.209 111 P CA -0.187 62.863 63.100 -0.085 0.000 0.763 111 P CB 0.847 32.485 31.700 -0.104 0.000 0.816 112 V N 3.495 123.384 119.914 -0.043 0.000 3.319 112 V HA 0.375 4.476 4.120 -0.031 0.000 0.303 112 V C 0.202 176.228 176.094 -0.114 0.000 1.094 112 V CA -0.133 62.156 62.300 -0.018 0.000 1.106 112 V CB 0.834 32.702 31.823 0.076 0.000 1.099 112 V HN 0.775 nan 8.190 nan 0.000 0.476 113 A N 4.516 127.297 122.820 -0.065 0.000 2.276 113 A HA 0.723 5.024 4.320 -0.031 0.000 0.316 113 A C -0.522 177.091 177.584 0.048 0.000 1.229 113 A CA -0.558 51.402 52.037 -0.128 0.000 0.851 113 A CB 0.241 19.203 19.000 -0.063 0.000 1.165 113 A HN 0.631 nan 8.150 nan 0.000 0.513 114 F N 1.559 121.535 119.950 0.043 0.000 2.472 114 F HA 0.500 5.009 4.527 -0.031 0.000 0.312 114 F C 1.463 177.282 175.800 0.030 0.000 1.256 114 F CA 0.254 58.294 58.000 0.067 0.000 1.275 114 F CB 0.337 39.413 39.000 0.126 0.000 1.228 114 F HN 0.815 nan 8.300 nan 0.000 0.567 115 S N -1.350 114.484 115.700 0.222 0.000 2.761 115 S HA 0.285 4.736 4.470 -0.031 0.000 0.290 115 S C -0.226 174.275 174.600 -0.166 0.000 1.222 115 S CA -0.654 57.541 58.200 -0.008 0.000 0.954 115 S CB 0.864 64.031 63.200 -0.056 0.000 1.281 115 S HN 0.287 nan 8.310 nan 0.000 0.527 116 D N -0.082 120.027 120.400 -0.485 0.000 2.317 116 D HA 0.210 4.831 4.640 -0.031 0.000 0.211 116 D C 0.338 176.297 176.300 -0.569 0.000 0.966 116 D CA 1.061 54.696 54.000 -0.607 0.000 0.876 116 D CB -0.157 40.152 40.800 -0.819 0.000 0.927 116 D HN 0.519 nan 8.370 nan 0.000 0.519 117 Y N -0.752 119.527 120.300 -0.035 0.000 2.500 117 Y HA 0.423 4.954 4.550 -0.031 0.000 0.246 117 Y C 0.219 176.101 175.900 -0.030 0.000 1.146 117 Y CA -0.535 57.528 58.100 -0.061 0.000 1.230 117 Y CB 0.453 38.881 38.460 -0.053 0.000 1.214 117 Y HN -0.171 nan 8.280 nan 0.000 0.526 118 I N 0.912 121.532 120.570 0.083 0.000 2.493 118 I HA 0.298 4.450 4.170 -0.031 0.000 0.279 118 I C -1.273 174.910 176.117 0.110 0.000 1.045 118 I CA -0.427 60.949 61.300 0.125 0.000 1.106 118 I CB 1.194 39.313 38.000 0.197 0.000 1.216 118 I HN 0.038 nan 8.210 nan 0.000 0.459 119 H N 7.194 126.201 119.070 -0.105 0.000 2.865 119 H HA 0.490 5.028 4.556 -0.030 0.000 0.362 119 H C -2.785 172.473 175.328 -0.117 0.000 1.114 119 H CA -1.394 54.487 56.048 -0.278 0.000 1.208 119 H CB 3.008 32.680 29.762 -0.151 0.000 1.727 119 H HN 0.187 nan 8.280 nan 0.000 0.534 120 P HA 0.064 nan 4.420 nan 0.000 0.272 120 P C -0.703 176.510 177.300 -0.144 0.000 1.230 120 P CA -0.224 62.680 63.100 -0.327 0.000 0.788 120 P CB 1.523 32.953 31.700 -0.450 0.000 0.949 121 V N 1.878 121.692 119.914 -0.167 0.000 2.667 121 V HA 0.307 4.409 4.120 -0.031 0.000 0.308 121 V C -0.251 175.679 176.094 -0.272 0.000 1.048 121 V CA -0.649 61.392 62.300 -0.431 0.000 0.928 121 V CB 1.412 32.733 31.823 -0.836 0.000 1.004 121 V HN 0.689 nan 8.190 nan 0.000 0.444 122 C N 6.124 125.243 119.300 -0.302 0.000 2.605 122 C HA 0.487 4.929 4.460 -0.031 0.000 0.404 122 C C 0.261 175.253 174.990 0.003 0.000 1.284 122 C CA -0.757 58.167 59.018 -0.157 0.000 2.199 122 C CB -0.185 27.361 27.740 -0.324 0.000 2.647 122 C HN 0.753 nan 8.230 nan 0.000 0.604 123 L N 4.665 125.954 121.223 0.109 0.000 2.322 123 L HA 0.438 4.760 4.340 -0.031 0.000 0.279 123 L C -1.621 175.397 176.870 0.247 0.000 1.036 123 L CA -1.324 53.611 54.840 0.158 0.000 0.807 123 L CB 1.270 43.398 42.059 0.114 0.000 1.226 123 L HN 0.507 nan 8.230 nan 0.000 0.433 124 P HA 0.126 nan 4.420 nan 0.000 0.274 124 P C -1.552 175.769 177.300 0.035 0.000 1.260 124 P CA -0.288 62.818 63.100 0.010 0.000 0.793 124 P CB 0.820 32.481 31.700 -0.065 0.000 1.048 125 D N -1.956 118.354 120.400 -0.148 0.000 2.712 125 D HA 0.293 4.915 4.640 -0.031 0.000 0.252 125 D C 1.306 177.367 176.300 -0.399 0.000 1.123 125 D CA -0.847 53.107 54.000 -0.075 0.000 1.109 125 D CB 0.511 41.267 40.800 -0.073 0.000 1.313 125 D HN 0.262 nan 8.370 nan 0.000 0.629 126 R N -0.466 119.888 120.500 -0.243 0.000 2.092 126 R HA -0.117 4.205 4.340 -0.031 0.000 0.231 126 R C 1.042 177.084 176.300 -0.430 0.000 1.119 126 R CA 1.469 57.300 56.100 -0.448 0.000 0.970 126 R CB -0.068 30.239 30.300 0.012 0.000 0.864 126 R HN 0.443 nan 8.270 nan 0.000 0.440 127 E N 0.478 120.512 120.200 -0.276 0.000 2.005 127 E HA -0.024 4.308 4.350 -0.031 0.000 0.191 127 E C 0.311 176.739 176.600 -0.288 0.000 0.987 127 E CA 1.387 57.650 56.400 -0.227 0.000 0.814 127 E CB -0.643 28.963 29.700 -0.157 0.000 0.772 127 E HN 0.158 nan 8.360 nan 0.000 0.453 128 T N 2.064 116.405 114.554 -0.355 0.000 2.765 128 T HA 0.027 4.359 4.350 -0.031 0.000 0.275 128 T C 0.907 175.377 174.700 -0.383 0.000 1.007 128 T CA 0.868 62.705 62.100 -0.438 0.000 1.175 128 T CB 0.011 68.409 68.868 -0.782 0.000 0.993 128 T HN 0.311 nan 8.240 nan 0.000 0.510 129 L N 0.621 121.798 121.223 -0.078 0.000 2.299 129 L HA -0.136 4.185 4.340 -0.031 0.000 0.474 129 L C 0.612 177.521 176.870 0.064 0.000 0.727 129 L CA 0.375 55.178 54.840 -0.061 0.000 2.891 129 L CB -0.848 41.119 42.059 -0.154 0.000 0.888 129 L HN 0.550 nan 8.230 nan 0.000 0.680 130 L N 2.412 123.617 121.223 -0.030 0.000 2.399 130 L HA 0.255 4.577 4.340 -0.031 0.000 0.257 130 L C 0.138 176.944 176.870 -0.107 0.000 1.236 130 L CA 0.614 55.382 54.840 -0.120 0.000 1.144 130 L CB 0.329 42.285 42.059 -0.171 0.000 1.379 130 L HN 0.194 nan 8.230 nan 0.000 0.414 131 Q N 1.471 121.206 119.800 -0.109 0.000 2.315 131 Q HA 0.530 4.852 4.340 -0.031 0.000 0.273 131 Q C -0.438 175.289 176.000 -0.456 0.000 1.053 131 Q CA -0.816 54.792 55.803 -0.324 0.000 0.817 131 Q CB 2.795 31.235 28.738 -0.497 0.000 1.326 131 Q HN 0.568 nan 8.270 nan 0.000 0.423 132 A N 0.852 123.457 122.820 -0.357 0.000 2.565 132 A HA 0.415 4.717 4.320 -0.031 0.000 0.237 132 A C 1.182 178.548 177.584 -0.363 0.000 1.053 132 A CA 1.436 53.292 52.037 -0.301 0.000 0.755 132 A CB -0.541 18.328 19.000 -0.219 0.000 0.980 132 A HN 1.074 nan 8.150 nan 0.000 0.506 133 G N 0.953 109.606 108.800 -0.245 0.000 2.397 133 G HA2 -0.204 3.738 3.960 -0.031 0.000 0.211 133 G HA3 -0.204 3.738 3.960 -0.031 0.000 0.211 133 G C 0.183 175.065 174.900 -0.029 0.000 1.077 133 G CA 0.122 45.123 45.100 -0.166 0.000 0.649 133 G HN 0.804 nan 8.290 nan 0.000 0.511 134 Y N 2.118 122.365 120.300 -0.089 0.000 2.550 134 Y HA 0.522 5.053 4.550 -0.032 0.000 0.343 134 Y C 1.247 177.097 175.900 -0.083 0.000 1.245 134 Y CA -0.304 57.745 58.100 -0.085 0.000 1.462 134 Y CB 0.400 38.800 38.460 -0.101 0.000 1.340 134 Y HN 0.189 nan 8.280 nan 0.000 0.604 135 K N 1.099 121.556 120.400 0.096 0.000 2.164 135 K HA 0.663 4.964 4.320 -0.031 0.000 0.258 135 K C 0.153 176.724 176.600 -0.049 0.000 0.951 135 K CA -0.682 55.611 56.287 0.009 0.000 0.844 135 K CB 1.836 34.338 32.500 0.003 0.000 1.099 135 K HN 0.854 nan 8.250 nan 0.000 0.435 136 G N 1.044 109.759 108.800 -0.142 0.000 2.537 136 G HA2 0.488 4.430 3.960 -0.031 0.000 0.323 136 G HA3 0.488 4.430 3.960 -0.031 0.000 0.323 136 G C -1.258 173.321 174.900 -0.535 0.000 1.207 136 G CA -0.652 44.120 45.100 -0.547 0.000 0.976 136 G HN 0.510 nan 8.290 nan 0.000 0.487 137 R N 0.503 120.653 120.500 -0.584 0.000 2.409 137 R HA 0.538 4.860 4.340 -0.031 0.000 0.313 137 R C -1.320 174.811 176.300 -0.281 0.000 0.953 137 R CA -0.394 55.538 56.100 -0.280 0.000 0.849 137 R CB 1.601 31.871 30.300 -0.050 0.000 1.171 137 R HN 0.301 nan 8.270 nan 0.000 0.458 138 V N 3.449 123.275 119.914 -0.147 0.000 2.617 138 V HA 0.497 4.598 4.120 -0.031 0.000 0.298 138 V C -0.009 176.076 176.094 -0.014 0.000 1.048 138 V CA -0.371 61.929 62.300 0.001 0.000 0.964 138 V CB 1.863 33.779 31.823 0.155 0.000 1.004 138 V HN 0.964 nan 8.190 nan 0.000 0.466 139 T N 0.677 115.222 114.554 -0.015 0.000 2.952 139 T HA 0.863 5.195 4.350 -0.031 0.000 0.305 139 T C -0.366 174.237 174.700 -0.163 0.000 1.064 139 T CA -0.252 61.776 62.100 -0.119 0.000 1.008 139 T CB 1.767 70.527 68.868 -0.179 0.000 1.078 139 T HN 1.256 nan 8.240 nan 0.000 0.459 140 G N 0.546 109.190 108.800 -0.260 0.000 2.506 140 G HA2 0.484 4.426 3.960 -0.031 0.000 0.292 140 G HA3 0.484 4.426 3.960 -0.031 0.000 0.292 140 G C -0.922 173.802 174.900 -0.294 0.000 1.425 140 G CA -0.834 44.108 45.100 -0.263 0.000 0.788 140 G HN 0.633 nan 8.290 nan 0.000 0.490 141 W N 0.713 122.038 121.300 0.041 0.000 3.127 141 W HA 0.300 4.942 4.660 -0.031 0.000 0.344 141 W C 1.346 177.888 176.519 0.038 0.000 1.151 141 W CA -0.029 57.332 57.345 0.025 0.000 1.765 141 W CB 0.486 29.962 29.460 0.027 0.000 1.085 141 W HN 0.825 nan 8.180 nan 0.000 0.596 142 G N 1.886 110.822 108.800 0.228 0.000 2.785 142 G HA2 -0.125 3.817 3.960 -0.031 0.000 0.256 142 G HA3 -0.125 3.817 3.960 -0.031 0.000 0.256 142 G C 0.611 175.589 174.900 0.130 0.000 1.248 142 G CA -0.302 44.898 45.100 0.167 0.000 0.914 142 G HN -0.038 nan 8.290 nan 0.000 0.580 143 N N -1.142 117.622 118.700 0.106 0.000 2.239 143 N HA -0.051 4.670 4.740 -0.031 0.000 0.225 143 N C 1.129 176.685 175.510 0.077 0.000 1.283 143 N CA 0.198 53.299 53.050 0.085 0.000 0.868 143 N CB 0.641 39.172 38.487 0.074 0.000 1.098 143 N HN 0.334 nan 8.380 nan 0.000 0.436 144 L N -0.513 120.750 121.223 0.066 0.000 2.693 144 L HA 0.184 4.506 4.340 -0.031 0.000 0.235 144 L C 0.207 177.110 176.870 0.055 0.000 1.127 144 L CA 0.108 54.983 54.840 0.058 0.000 0.914 144 L CB -0.134 41.955 42.059 0.051 0.000 1.193 144 L HN 0.595 nan 8.230 nan 0.000 0.502 145 K N -2.040 118.394 120.400 0.056 0.000 2.639 145 K HA 0.136 4.438 4.320 -0.031 0.000 0.279 145 K C 0.020 176.651 176.600 0.052 0.000 0.976 145 K CA -0.716 55.602 56.287 0.052 0.000 0.861 145 K CB 1.276 33.802 32.500 0.044 0.000 1.436 145 K HN -0.199 nan 8.250 nan 0.000 0.400 146 E N 1.169 121.400 120.200 0.051 0.000 2.070 146 E HA -0.152 4.179 4.350 -0.031 0.000 0.197 146 E C 0.215 176.841 176.600 0.044 0.000 1.004 146 E CA 2.368 58.798 56.400 0.050 0.000 0.805 146 E CB 0.098 29.826 29.700 0.047 0.000 0.744 146 E HN 0.668 nan 8.360 nan 0.000 0.451 147 T N -1.692 112.885 114.554 0.039 0.000 4.326 147 T HA 0.333 4.664 4.350 -0.031 0.000 0.368 147 T C 0.200 174.921 174.700 0.035 0.000 1.189 147 T CA 0.565 62.685 62.100 0.034 0.000 0.907 147 T CB -0.048 68.838 68.868 0.029 0.000 1.887 147 T HN 0.526 nan 8.240 nan 0.000 0.509 148 W N -1.188 120.130 121.300 0.030 0.000 0.000 148 W HA 0.637 5.278 4.660 -0.031 0.000 0.000 148 W C -1.461 nan 176.519 nan 0.000 0.000 148 W CA -1.139 nan 57.345 nan 0.000 0.000 148 W CB 0.278 nan 29.460 nan 0.000 0.000 148 W HN 0.773 nan 8.180 nan 0.000 0.000 149 K N -1.128 119.287 120.400 0.024 0.000 0.000 149 K HA 0.612 4.914 4.320 -0.031 0.000 0.000 149 K C 0.647 177.266 176.600 0.031 0.000 0.000 149 K CA -0.120 56.183 56.287 0.027 0.000 0.000 149 K CB 1.263 33.780 32.500 0.029 0.000 0.000 149 K HN 1.550 nan 8.250 nan 0.000 0.000 150 G N -0.195 108.626 108.800 0.036 0.000 2.570 150 G HA2 0.115 4.057 3.960 -0.031 0.000 0.213 150 G HA3 0.115 4.057 3.960 -0.031 0.000 0.213 150 G C -0.678 174.252 174.900 0.051 0.000 1.391 150 G CA 0.267 45.392 45.100 0.041 0.000 0.533 150 G HN 0.235 nan 8.290 nan 0.000 1.072 151 Q N 0.984 120.816 119.800 0.053 0.000 2.387 151 Q HA 0.534 4.856 4.340 -0.031 0.000 0.273 151 Q C -2.505 173.535 176.000 0.068 0.000 1.089 151 Q CA -1.913 53.931 55.803 0.070 0.000 0.824 151 Q CB 3.079 31.862 28.738 0.075 0.000 1.367 151 Q HN 0.185 nan 8.270 nan 0.000 0.443 152 P HA 0.064 nan 4.420 nan 0.000 0.275 152 P C -0.197 177.150 177.300 0.078 0.000 1.266 152 P CA -0.180 62.963 63.100 0.072 0.000 0.793 152 P CB 1.310 33.053 31.700 0.073 0.000 1.074 153 S N -1.092 114.637 115.700 0.049 0.000 2.497 153 S HA 0.165 4.617 4.470 -0.031 0.000 0.221 153 S C 0.535 175.148 174.600 0.022 0.000 1.037 153 S CA 0.075 58.294 58.200 0.031 0.000 0.920 153 S CB -0.286 62.921 63.200 0.013 0.000 0.800 153 S HN 0.427 nan 8.310 nan 0.000 0.505 154 V N 0.206 120.117 119.914 -0.005 0.000 2.888 154 V HA 0.628 4.730 4.120 -0.031 0.000 0.309 154 V C -0.485 175.533 176.094 -0.127 0.000 1.114 154 V CA -1.551 60.663 62.300 -0.143 0.000 0.940 154 V CB 1.173 32.677 31.823 -0.532 0.000 1.021 154 V HN 0.178 nan 8.190 nan 0.000 0.426 155 L N 3.451 124.591 121.223 -0.137 0.000 2.987 155 L HA 0.008 4.329 4.340 -0.031 0.000 0.308 155 L C 0.414 177.078 176.870 -0.344 0.000 1.140 155 L CA 1.491 55.956 54.840 -0.624 0.000 0.889 155 L CB -0.317 41.325 42.059 -0.695 0.000 1.285 155 L HN 0.894 nan 8.230 nan 0.000 0.500 156 Q N 3.823 123.447 119.800 -0.293 0.000 2.256 156 Q HA 0.675 4.996 4.340 -0.031 0.000 0.232 156 Q C -0.908 175.001 176.000 -0.152 0.000 0.965 156 Q CA -0.562 55.154 55.803 -0.146 0.000 0.908 156 Q CB 1.977 30.674 28.738 -0.069 0.000 1.209 156 Q HN 0.578 nan 8.270 nan 0.000 0.489 157 V N 0.763 120.627 119.914 -0.084 0.000 2.752 157 V HA 0.446 4.548 4.120 -0.031 0.000 0.302 157 V C -1.134 174.947 176.094 -0.022 0.000 1.133 157 V CA -0.766 61.490 62.300 -0.073 0.000 0.919 157 V CB 2.296 34.062 31.823 -0.094 0.000 1.026 157 V HN 0.492 nan 8.190 nan 0.000 0.429 158 V N 5.079 124.991 119.914 -0.003 0.000 2.686 158 V HA 0.624 4.726 4.120 -0.031 0.000 0.306 158 V C -0.934 175.174 176.094 0.023 0.000 1.065 158 V CA -0.488 61.833 62.300 0.035 0.000 0.894 158 V CB 2.374 34.240 31.823 0.072 0.000 1.004 158 V HN 0.913 nan 8.190 nan 0.000 0.424 159 N N 6.375 125.098 118.700 0.038 0.000 2.518 159 N HA 0.646 5.368 4.740 -0.031 0.000 0.283 159 N C -0.961 174.558 175.510 0.013 0.000 1.119 159 N CA -0.130 52.925 53.050 0.008 0.000 0.983 159 N CB 1.830 40.341 38.487 0.039 0.000 1.139 159 N HN 0.617 nan 8.380 nan 0.000 0.465 160 L N 1.801 122.986 121.223 -0.063 0.000 2.393 160 L HA 0.580 4.902 4.340 -0.031 0.000 0.260 160 L C -2.509 174.257 176.870 -0.174 0.000 1.002 160 L CA -1.926 52.821 54.840 -0.154 0.000 0.818 160 L CB 3.071 45.110 42.059 -0.034 0.000 1.369 160 L HN 0.268 nan 8.230 nan 0.000 0.412 161 P HA 0.329 nan 4.420 nan 0.000 0.296 161 P C -0.683 176.514 177.300 -0.170 0.000 1.306 161 P CA -0.401 62.564 63.100 -0.225 0.000 0.818 161 P CB 1.532 33.055 31.700 -0.295 0.000 0.969 162 I N 2.977 123.481 120.570 -0.111 0.000 2.618 162 I HA 0.068 4.220 4.170 -0.031 0.000 0.284 162 I C 0.622 176.606 176.117 -0.221 0.000 1.146 162 I CA -0.108 61.090 61.300 -0.170 0.000 1.425 162 I CB 0.734 38.583 38.000 -0.251 0.000 1.383 162 I HN 0.065 nan 8.210 nan 0.000 0.562 163 V N 6.008 125.768 119.914 -0.257 0.000 2.612 163 V HA 0.185 4.287 4.120 -0.031 0.000 0.301 163 V C 0.088 176.048 176.094 -0.223 0.000 1.046 163 V CA -0.899 61.217 62.300 -0.307 0.000 0.946 163 V CB 1.654 33.137 31.823 -0.566 0.000 1.003 163 V HN 0.675 nan 8.190 nan 0.000 0.459 164 E N 2.514 122.608 120.200 -0.177 0.000 2.461 164 E HA 0.051 4.383 4.350 -0.031 0.000 0.263 164 E C 1.064 177.624 176.600 -0.068 0.000 1.143 164 E CA -0.110 56.224 56.400 -0.110 0.000 0.994 164 E CB 0.321 29.975 29.700 -0.077 0.000 0.973 164 E HN 0.365 nan 8.360 nan 0.000 0.457 165 R N 1.435 121.922 120.500 -0.023 0.000 2.062 165 R HA -0.070 4.251 4.340 -0.031 0.000 0.231 165 R C -0.712 175.620 176.300 0.053 0.000 1.136 165 R CA 1.474 57.591 56.100 0.029 0.000 0.948 165 R CB -1.927 28.398 30.300 0.041 0.000 0.845 165 R HN 0.473 nan 8.270 nan 0.000 0.430 166 P HA -0.102 nan 4.420 nan 0.000 0.216 166 P C 1.597 178.950 177.300 0.088 0.000 1.153 166 P CA 1.057 64.193 63.100 0.060 0.000 0.858 166 P CB -0.072 31.651 31.700 0.037 0.000 0.789 167 V N -0.828 119.129 119.914 0.073 0.000 2.407 167 V HA -0.295 3.806 4.120 -0.031 0.000 0.248 167 V C 2.501 178.748 176.094 0.255 0.000 1.055 167 V CA 1.886 64.268 62.300 0.136 0.000 1.049 167 V CB -1.641 30.210 31.823 0.046 0.000 0.662 167 V HN 0.225 nan 8.190 nan 0.000 0.455 168 c N 0.073 118.783 118.600 0.182 0.000 2.455 168 c HA -0.158 4.394 4.570 -0.031 0.000 0.281 168 c C 2.763 177.080 174.090 0.378 0.000 1.237 168 c CA 1.036 57.537 56.329 0.287 0.000 1.726 168 c CB -0.998 41.595 42.510 0.137 0.000 2.068 168 c HN 0.531 nan 8.230 nan 0.000 0.466 169 K N 1.056 121.625 120.400 0.281 0.000 2.015 169 K HA -0.231 4.070 4.320 -0.031 0.000 0.216 169 K C 1.394 178.106 176.600 0.187 0.000 1.052 169 K CA 2.394 58.818 56.287 0.229 0.000 0.937 169 K CB -0.597 31.997 32.500 0.155 0.000 0.719 169 K HN 0.451 nan 8.250 nan 0.000 0.446 170 D N 0.255 120.748 120.400 0.156 0.000 2.315 170 D HA -0.106 4.516 4.640 -0.031 0.000 0.211 170 D C 1.106 177.481 176.300 0.125 0.000 0.977 170 D CA 1.180 55.253 54.000 0.122 0.000 0.894 170 D CB -0.077 40.787 40.800 0.108 0.000 0.910 170 D HN 0.222 nan 8.370 nan 0.000 0.490 171 S N -1.218 114.587 115.700 0.176 0.000 2.519 171 S HA 0.378 4.829 4.470 -0.031 0.000 0.245 171 S C 0.273 174.958 174.600 0.142 0.000 1.152 171 S CA -0.403 57.870 58.200 0.123 0.000 1.175 171 S CB 0.290 63.535 63.200 0.075 0.000 0.829 171 S HN 0.083 nan 8.310 nan 0.000 0.472 172 T N 0.020 114.650 114.554 0.126 0.000 2.652 172 T HA 0.370 4.702 4.350 -0.031 0.000 0.303 172 T C -0.591 174.140 174.700 0.053 0.000 1.738 172 T CA -0.700 61.460 62.100 0.100 0.000 0.969 172 T CB 0.991 69.951 68.868 0.153 0.000 1.778 172 T HN 0.219 nan 8.240 nan 0.000 0.494 173 R N 0.155 120.659 120.500 0.007 0.000 2.446 173 R HA 0.474 4.796 4.340 -0.031 0.000 0.254 173 R C 0.308 176.571 176.300 -0.061 0.000 0.918 173 R CA -0.125 55.962 56.100 -0.023 0.000 1.069 173 R CB 0.194 30.472 30.300 -0.037 0.000 1.194 173 R HN 0.621 nan 8.270 nan 0.000 0.534 174 I N 1.639 122.150 120.570 -0.098 0.000 2.720 174 I HA 0.118 4.270 4.170 -0.031 0.000 0.287 174 I C 0.482 176.545 176.117 -0.090 0.000 1.090 174 I CA -0.354 60.839 61.300 -0.178 0.000 1.384 174 I CB 0.871 38.635 38.000 -0.394 0.000 1.420 174 I HN -0.001 nan 8.210 nan 0.000 0.575 175 R N 5.686 126.123 120.500 -0.105 0.000 2.248 175 R HA 0.264 4.586 4.340 -0.031 0.000 0.328 175 R C -0.843 175.454 176.300 -0.006 0.000 1.067 175 R CA -0.583 55.491 56.100 -0.044 0.000 0.924 175 R CB 0.320 30.582 30.300 -0.064 0.000 1.013 175 R HN 0.426 nan 8.270 nan 0.000 0.454 176 I N 5.720 126.338 120.570 0.081 0.000 2.337 176 I HA 0.027 4.179 4.170 -0.031 0.000 0.291 176 I C 1.465 177.657 176.117 0.126 0.000 1.046 176 I CA 0.042 61.445 61.300 0.171 0.000 1.324 176 I CB 0.440 38.617 38.000 0.295 0.000 1.409 176 I HN 0.760 nan 8.210 nan 0.000 0.494 177 T N 2.367 116.987 114.554 0.111 0.000 3.051 177 T HA 0.175 4.506 4.350 -0.031 0.000 0.356 177 T C 0.652 175.408 174.700 0.093 0.000 1.204 177 T CA 0.091 62.232 62.100 0.068 0.000 0.990 177 T CB 0.632 69.521 68.868 0.035 0.000 1.628 177 T HN 0.487 nan 8.240 nan 0.000 0.550 178 D N -0.365 120.068 120.400 0.055 0.000 2.423 178 D HA 0.162 4.784 4.640 -0.031 0.000 0.212 178 D C 1.166 177.498 176.300 0.053 0.000 1.060 178 D CA -0.095 53.933 54.000 0.046 0.000 0.872 178 D CB -0.051 40.740 40.800 -0.015 0.000 1.012 178 D HN 0.387 nan 8.370 nan 0.000 0.503 179 N N 1.231 119.964 118.700 0.055 0.000 2.535 179 N HA 0.048 4.769 4.740 -0.031 0.000 0.203 179 N C -0.128 175.486 175.510 0.173 0.000 1.301 179 N CA 0.444 53.549 53.050 0.091 0.000 0.859 179 N CB -0.218 38.289 38.487 0.033 0.000 1.055 179 N HN 0.433 nan 8.380 nan 0.000 0.457 180 M N -1.265 118.460 119.600 0.207 0.000 2.414 180 M HA 0.511 4.973 4.480 -0.031 0.000 0.287 180 M C -1.586 174.841 176.300 0.211 0.000 1.181 180 M CA -1.173 54.223 55.300 0.159 0.000 0.933 180 M CB 1.958 34.704 32.600 0.243 0.000 1.732 180 M HN -0.139 nan 8.290 nan 0.000 0.486 181 F N 0.747 120.749 119.950 0.086 0.000 2.603 181 F HA 0.939 5.442 4.527 -0.039 0.000 0.317 181 F C -0.946 174.710 175.800 -0.239 0.000 1.066 181 F CA -1.576 56.395 58.000 -0.049 0.000 0.941 181 F CB 0.991 39.954 39.000 -0.061 0.000 1.291 181 F HN 1.013 nan 8.300 nan 0.000 0.472 182 c N 1.882 120.416 118.600 -0.110 0.000 2.417 182 c HA 0.989 5.541 4.570 -0.031 0.000 0.324 182 c C -0.206 173.831 174.090 -0.089 0.000 1.240 182 c CA -0.188 55.866 56.329 -0.460 0.000 1.632 182 c CB 0.180 41.986 42.510 -1.173 0.000 2.241 182 c HN 1.319 nan 8.230 nan 0.000 0.499 183 A N 2.917 125.802 122.820 0.107 0.000 2.350 183 A HA 0.774 5.075 4.320 -0.031 0.000 0.324 183 A C -1.369 176.230 177.584 0.025 0.000 1.118 183 A CA -0.432 51.649 52.037 0.073 0.000 0.783 183 A CB 0.656 19.790 19.000 0.223 0.000 1.236 183 A HN 0.882 nan 8.150 nan 0.000 0.457 184 Y N 1.083 121.482 120.300 0.164 0.000 2.310 184 Y HA 0.285 4.818 4.550 -0.028 0.000 0.326 184 Y C 1.438 177.473 175.900 0.226 0.000 1.151 184 Y CA -0.234 57.945 58.100 0.132 0.000 1.195 184 Y CB 1.623 40.148 38.460 0.107 0.000 1.210 184 Y HN 0.771 nan 8.280 nan 0.000 0.483 185 K N 1.612 122.231 120.400 0.365 0.000 2.296 185 K HA -0.021 4.281 4.320 -0.031 0.000 0.200 185 K C 0.054 176.783 176.600 0.216 0.000 1.048 185 K CA 0.300 56.770 56.287 0.305 0.000 0.966 185 K CB -0.017 32.603 32.500 0.200 0.000 0.754 185 K HN 0.630 nan 8.250 nan 0.000 0.466 186 K N 1.278 121.468 120.400 -0.350 0.000 2.411 186 K HA -0.265 4.037 4.320 -0.031 0.000 0.302 186 K C -0.011 176.311 176.600 -0.464 0.000 1.551 186 K CA 1.037 57.028 56.287 -0.493 0.000 1.281 186 K CB -0.070 31.947 32.500 -0.805 0.000 0.670 186 K HN 0.225 nan 8.250 nan 0.000 0.372 187 R N 0.070 120.474 120.500 -0.159 0.000 3.173 187 R HA 0.777 5.099 4.340 -0.031 0.000 0.225 187 R C 0.141 176.605 176.300 0.274 0.000 1.587 187 R CA -0.689 55.468 56.100 0.097 0.000 1.033 187 R CB 1.358 31.701 30.300 0.071 0.000 1.804 187 R HN 0.836 nan 8.270 nan 0.000 0.526 188 G N 0.139 109.080 108.800 0.236 0.000 2.340 188 G HA2 0.266 4.208 3.960 -0.031 0.000 0.527 188 G HA3 0.266 4.208 3.960 -0.031 0.000 0.527 188 G C -1.900 173.120 174.900 0.200 0.000 1.381 188 G CA -0.337 44.894 45.100 0.218 0.000 1.001 188 G HN 0.678 nan 8.290 nan 0.000 0.626 189 D N -1.583 118.915 120.400 0.164 0.000 3.072 189 D HA 0.671 5.292 4.640 -0.031 0.000 0.282 189 D C 0.453 176.839 176.300 0.143 0.000 1.110 189 D CA 0.821 54.917 54.000 0.159 0.000 0.723 189 D CB 0.616 41.500 40.800 0.139 0.000 1.350 189 D HN 1.390 nan 8.370 nan 0.000 0.451 190 A N 0.086 122.995 122.820 0.147 0.000 2.599 190 A HA 0.855 5.157 4.320 -0.031 0.000 0.257 190 A C 0.111 177.756 177.584 0.102 0.000 1.641 190 A CA 0.402 52.520 52.037 0.134 0.000 0.842 190 A CB 0.358 19.438 19.000 0.133 0.000 1.599 190 A HN 1.223 nan 8.150 nan 0.000 0.585 191 c N -3.185 115.473 118.600 0.098 0.000 2.948 191 c HA 0.295 4.847 4.570 -0.031 0.000 0.328 191 c C -1.257 172.894 174.090 0.102 0.000 1.289 191 c CA -0.824 55.561 56.329 0.093 0.000 1.200 191 c CB -0.322 42.240 42.510 0.088 0.000 1.341 191 c HN 0.925 nan 8.230 nan 0.000 0.462 192 E N 0.964 121.223 120.200 0.098 0.000 2.606 192 E HA 0.343 4.674 4.350 -0.031 0.000 0.248 192 E C 0.982 177.647 176.600 0.109 0.000 1.005 192 E CA 1.522 57.984 56.400 0.103 0.000 0.946 192 E CB 0.067 29.820 29.700 0.088 0.000 0.928 192 E HN 1.435 nan 8.360 nan 0.000 0.494 193 G N 3.782 112.655 108.800 0.121 0.000 2.183 193 G HA2 -0.162 3.780 3.960 -0.031 0.000 0.168 193 G HA3 -0.162 3.780 3.960 -0.031 0.000 0.168 193 G C 0.220 175.217 174.900 0.161 0.000 1.008 193 G CA -0.217 44.966 45.100 0.138 0.000 0.677 193 G HN 0.577 nan 8.290 nan 0.000 0.498 194 D N 0.666 121.153 120.400 0.145 0.000 2.469 194 D HA 0.213 4.835 4.640 -0.031 0.000 0.213 194 D C 1.042 177.433 176.300 0.150 0.000 1.135 194 D CA 0.291 54.379 54.000 0.147 0.000 0.834 194 D CB 0.562 41.443 40.800 0.135 0.000 1.009 194 D HN 0.280 nan 8.370 nan 0.000 0.507 195 S N -0.065 115.718 115.700 0.137 0.000 2.561 195 S HA 0.266 4.717 4.470 -0.031 0.000 0.294 195 S C 1.651 176.307 174.600 0.092 0.000 1.294 195 S CA 0.914 59.179 58.200 0.109 0.000 1.055 195 S CB 0.824 64.032 63.200 0.013 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.244 111.103 108.800 0.100 0.000 2.257 196 G HA2 -0.242 3.699 3.960 -0.031 0.000 0.267 196 G HA3 -0.242 3.699 3.960 -0.031 0.000 0.267 196 G C 0.513 175.513 174.900 0.167 0.000 0.984 196 G CA 0.122 45.293 45.100 0.118 0.000 0.626 196 G HN 1.270 nan 8.290 nan 0.000 0.540 197 G N 1.577 110.484 108.800 0.178 0.000 2.287 197 G HA2 0.395 4.337 3.960 -0.031 0.000 0.235 197 G HA3 0.395 4.337 3.960 -0.031 0.000 0.235 197 G C -1.474 173.560 174.900 0.224 0.000 1.258 197 G CA 0.384 45.596 45.100 0.186 0.000 0.884 197 G HN 0.456 nan 8.290 nan 0.000 0.518 198 P HA 0.196 nan 4.420 nan 0.000 0.282 198 P C -1.089 176.358 177.300 0.246 0.000 1.262 198 P CA -0.360 62.876 63.100 0.226 0.000 0.773 198 P CB 1.091 32.928 31.700 0.229 0.000 0.879 199 F N 6.334 126.337 119.950 0.088 0.000 2.361 199 F HA 0.372 4.885 4.527 -0.024 0.000 0.364 199 F C -0.439 175.392 175.800 0.051 0.000 1.117 199 F CA -0.665 57.350 58.000 0.025 0.000 1.071 199 F CB 0.689 39.608 39.000 -0.136 0.000 1.188 199 F HN 0.187 nan 8.300 nan 0.000 0.464 200 V N 3.890 123.736 119.914 -0.114 0.000 3.166 200 V HA 0.730 4.832 4.120 -0.031 0.000 0.317 200 V C -0.658 175.429 176.094 -0.011 0.000 1.136 200 V CA -1.109 61.216 62.300 0.041 0.000 1.035 200 V CB 2.192 34.096 31.823 0.137 0.000 1.110 200 V HN 0.772 nan 8.190 nan 0.000 0.450 201 M N 1.451 121.147 119.600 0.159 0.000 2.322 201 M HA 0.447 4.909 4.480 -0.031 0.000 0.285 201 M C -1.006 175.226 176.300 -0.114 0.000 1.119 201 M CA -0.395 54.926 55.300 0.035 0.000 0.953 201 M CB 2.476 35.069 32.600 -0.011 0.000 1.701 201 M HN 0.810 nan 8.290 nan 0.000 0.479 202 K N 1.529 121.559 120.400 -0.617 0.000 2.297 202 K HA 0.332 4.634 4.320 -0.031 0.000 0.286 202 K C 0.405 176.699 176.600 -0.510 0.000 1.053 202 K CA -0.006 55.614 56.287 -1.111 0.000 0.940 202 K CB 1.325 32.675 32.500 -1.916 0.000 1.019 202 K HN 0.742 nan 8.250 nan 0.000 0.475 203 S N 3.825 119.353 115.700 -0.288 0.000 2.163 203 S HA -0.152 4.299 4.470 -0.031 0.000 0.151 203 S C 0.502 174.990 174.600 -0.186 0.000 1.382 203 S CA 1.074 59.205 58.200 -0.115 0.000 2.383 203 S CB -0.444 62.862 63.200 0.177 0.000 0.325 203 S HN 1.030 nan 8.310 nan 0.000 0.349 204 N N 1.202 119.881 118.700 -0.034 0.000 2.458 204 N HA -0.333 4.388 4.740 -0.031 0.000 0.243 204 N C -0.200 175.272 175.510 -0.063 0.000 1.168 204 N CA 0.840 53.874 53.050 -0.026 0.000 0.779 204 N CB -1.586 36.912 38.487 0.018 0.000 1.102 204 N HN 0.599 nan 8.380 nan 0.000 0.574 205 N N -1.394 117.238 118.700 -0.113 0.000 2.653 205 N HA -0.208 4.514 4.740 -0.031 0.000 0.248 205 N C -0.666 174.722 175.510 -0.205 0.000 1.154 205 N CA 1.402 54.352 53.050 -0.166 0.000 0.780 205 N CB -0.608 37.827 38.487 -0.087 0.000 1.155 205 N HN 0.661 nan 8.380 nan 0.000 0.570 206 R N -0.630 119.740 120.500 -0.217 0.000 2.349 206 R HA 0.234 4.555 4.340 -0.031 0.000 0.299 206 R C -0.238 175.775 176.300 -0.479 0.000 1.027 206 R CA -0.489 55.436 56.100 -0.291 0.000 0.958 206 R CB 0.557 30.630 30.300 -0.378 0.000 1.047 206 R HN 0.059 nan 8.270 nan 0.000 0.468 207 W N 2.715 123.798 121.300 -0.362 0.000 2.311 207 W HA 0.211 4.851 4.660 -0.033 0.000 0.310 207 W C -0.443 175.715 176.519 -0.601 0.000 1.274 207 W CA 0.133 57.263 57.345 -0.358 0.000 1.215 207 W CB 0.461 29.760 29.460 -0.268 0.000 1.227 207 W HN 0.413 nan 8.180 nan 0.000 0.523 208 Y N 1.611 121.895 120.300 -0.027 0.000 2.393 208 Y HA 0.244 4.777 4.550 -0.029 0.000 0.341 208 Y C 0.215 176.093 175.900 -0.037 0.000 0.988 208 Y CA -1.348 56.711 58.100 -0.070 0.000 1.078 208 Y CB 1.652 40.070 38.460 -0.069 0.000 1.203 208 Y HN 0.301 nan 8.280 nan 0.000 0.453 209 Q N 3.230 123.092 119.800 0.104 0.000 2.296 209 Q HA 0.263 4.584 4.340 -0.031 0.000 0.257 209 Q C -0.074 176.047 176.000 0.202 0.000 0.942 209 Q CA -0.418 55.455 55.803 0.116 0.000 0.939 209 Q CB 0.811 29.569 28.738 0.033 0.000 1.198 209 Q HN 0.772 nan 8.270 nan 0.000 0.429 210 M N 1.792 121.572 119.600 0.299 0.000 2.691 210 M HA 0.285 4.747 4.480 -0.031 0.000 0.261 210 M C 0.786 177.225 176.300 0.233 0.000 1.227 210 M CA 0.701 56.151 55.300 0.250 0.000 1.197 210 M CB -0.299 32.447 32.600 0.243 0.000 1.294 210 M HN 0.592 nan 8.290 nan 0.000 0.508 211 G N 0.185 109.124 108.800 0.232 0.000 2.816 211 G HA2 0.772 4.713 3.960 -0.031 0.000 0.288 211 G HA3 0.772 4.713 3.960 -0.031 0.000 0.288 211 G C -1.243 173.735 174.900 0.131 0.000 1.334 211 G CA -0.547 44.541 45.100 -0.019 0.000 0.978 211 G HN 0.166 nan 8.290 nan 0.000 0.493 212 I N 0.706 121.352 120.570 0.128 0.000 2.500 212 I HA 0.184 4.336 4.170 -0.031 0.000 0.286 212 I C -0.108 176.155 176.117 0.242 0.000 1.063 212 I CA -0.874 60.552 61.300 0.210 0.000 1.062 212 I CB 2.228 40.330 38.000 0.171 0.000 1.223 212 I HN 0.116 nan 8.210 nan 0.000 0.435 213 V N 5.201 125.313 119.914 0.330 0.000 2.621 213 V HA -0.129 3.973 4.120 -0.031 0.000 0.300 213 V C 0.938 177.121 176.094 0.148 0.000 1.031 213 V CA 1.034 63.461 62.300 0.212 0.000 1.210 213 V CB 0.432 32.389 31.823 0.224 0.000 0.864 213 V HN 0.984 nan 8.190 nan 0.000 0.477 214 S N 5.724 121.436 115.700 0.020 0.000 3.169 214 S HA 0.381 4.832 4.470 -0.031 0.000 0.174 214 S C -0.062 174.658 174.600 0.200 0.000 0.696 214 S CA -0.161 58.181 58.200 0.236 0.000 0.819 214 S CB 0.585 63.888 63.200 0.171 0.000 0.867 214 S HN 0.849 nan 8.310 nan 0.000 0.680 215 W N 1.038 122.291 121.300 -0.078 0.000 2.882 215 W HA 0.766 5.401 4.660 -0.041 0.000 0.345 215 W C -0.374 176.117 176.519 -0.046 0.000 1.125 215 W CA -0.888 56.395 57.345 -0.105 0.000 1.167 215 W CB 0.546 29.876 29.460 -0.216 0.000 1.431 215 W HN 0.591 nan 8.180 nan 0.000 0.543 216 G N 0.423 109.340 108.800 0.194 0.000 2.708 216 G HA2 0.588 4.529 3.960 -0.031 0.000 0.289 216 G HA3 0.588 4.529 3.960 -0.031 0.000 0.289 216 G C -1.762 173.271 174.900 0.221 0.000 1.416 216 G CA -0.798 44.354 45.100 0.086 0.000 0.829 216 G HN 0.533 nan 8.290 nan 0.000 0.480 220 c N 2.043 120.680 118.600 0.062 0.000 2.842 220 c HA 0.557 5.109 4.570 -0.031 0.000 0.472 220 c C 1.015 175.146 174.090 0.068 0.000 1.272 220 c CA -0.191 56.179 56.329 0.068 0.000 1.549 220 c CB -2.521 40.031 42.510 0.069 0.000 1.870 220 c HN 0.518 nan 8.230 nan 0.000 0.613 221 R N 0.426 120.954 120.500 0.046 0.000 3.737 221 R HA 0.079 4.400 4.340 -0.031 0.000 0.240 221 R C -1.818 174.483 176.300 0.001 0.000 1.044 221 R CA -0.565 55.549 56.100 0.023 0.000 1.164 221 R CB 0.741 31.049 30.300 0.013 0.000 1.244 221 R HN 0.294 nan 8.270 nan 0.000 0.537 222 D N 0.781 121.186 120.400 0.008 0.000 2.472 222 D HA 0.140 4.762 4.640 -0.031 0.000 0.237 222 D C 1.430 177.695 176.300 -0.059 0.000 1.141 222 D CA 2.021 56.021 54.000 0.001 0.000 0.875 222 D CB 0.940 41.752 40.800 0.020 0.000 1.192 222 D HN 0.806 nan 8.370 nan 0.000 0.450 223 G N 1.119 109.857 108.800 -0.104 0.000 2.184 223 G HA2 -0.251 3.691 3.960 -0.031 0.000 0.264 223 G HA3 -0.251 3.691 3.960 -0.031 0.000 0.264 223 G C 0.262 174.891 174.900 -0.451 0.000 0.975 223 G CA 0.373 45.359 45.100 -0.190 0.000 0.642 223 G HN 0.448 nan 8.290 nan 0.000 0.536 224 K N -0.593 119.503 120.400 -0.506 0.000 2.340 224 K HA 0.786 5.087 4.320 -0.031 0.000 0.244 224 K C -0.925 175.298 176.600 -0.628 0.000 0.973 224 K CA -0.702 55.270 56.287 -0.525 0.000 0.828 224 K CB 1.860 34.272 32.500 -0.146 0.000 1.226 224 K HN 0.194 nan 8.250 nan 0.000 0.437 225 Y N -1.478 118.880 120.300 0.098 0.000 2.609 225 Y HA 0.518 5.048 4.550 -0.032 0.000 0.342 225 Y C 0.716 176.582 175.900 -0.056 0.000 1.058 225 Y CA -1.280 56.814 58.100 -0.008 0.000 1.055 225 Y CB 1.389 39.775 38.460 -0.124 0.000 1.292 225 Y HN 0.689 nan 8.280 nan 0.000 0.476 226 G N 0.383 109.184 108.800 0.002 0.000 2.448 226 G HA2 0.526 4.468 3.960 -0.031 0.000 0.285 226 G HA3 0.526 4.468 3.960 -0.031 0.000 0.285 226 G C -1.702 172.787 174.900 -0.685 0.000 1.176 226 G CA -0.260 44.684 45.100 -0.260 0.000 0.852 226 G HN 0.272 nan 8.290 nan 0.000 0.530 227 F N 0.046 119.326 119.950 -1.117 0.000 2.482 227 F HA 0.547 5.051 4.527 -0.038 0.000 0.331 227 F C -0.549 174.555 175.800 -1.159 0.000 1.115 227 F CA -0.740 56.589 58.000 -1.119 0.000 0.955 227 F CB 2.003 40.095 39.000 -1.513 0.000 1.136 227 F HN 0.332 nan 8.300 nan 0.000 0.452 228 Y N -0.542 119.414 120.300 -0.574 0.000 2.562 228 Y HA 0.532 5.061 4.550 -0.035 0.000 0.343 228 Y C 0.247 175.859 175.900 -0.480 0.000 1.025 228 Y CA -1.639 56.127 58.100 -0.555 0.000 1.082 228 Y CB 1.041 38.981 38.460 -0.867 0.000 1.264 228 Y HN 0.369 nan 8.280 nan 0.000 0.478 229 T N 1.773 116.283 114.554 -0.073 0.000 2.814 229 T HA -0.026 4.305 4.350 -0.031 0.000 0.297 229 T C 0.037 174.742 174.700 0.009 0.000 0.956 229 T CA -0.261 61.849 62.100 0.018 0.000 1.123 229 T CB -0.192 68.736 68.868 0.100 0.000 0.902 229 T HN 0.530 nan 8.240 nan 0.000 0.528 230 H N 5.246 124.319 119.070 0.005 0.000 3.460 230 H HA 0.091 4.646 4.556 -0.001 0.000 0.238 230 H C 1.254 176.690 175.328 0.179 0.000 1.752 230 H CA -0.551 55.590 56.048 0.155 0.000 1.503 230 H CB -0.791 29.099 29.762 0.213 0.000 1.830 230 H HN 0.448 nan 8.280 nan 0.000 0.614 231 V N 4.281 124.350 119.914 0.259 0.000 2.243 231 V HA -0.426 3.675 4.120 -0.031 0.000 0.258 231 V C 2.320 178.616 176.094 0.337 0.000 1.073 231 V CA 2.477 64.937 62.300 0.267 0.000 1.069 231 V CB -1.225 30.732 31.823 0.223 0.000 0.681 231 V HN 0.632 nan 8.190 nan 0.000 0.457 232 F N 1.481 121.595 119.950 0.272 0.000 2.082 232 F HA -0.310 4.211 4.527 -0.010 0.000 0.298 232 F C 2.537 178.475 175.800 0.230 0.000 1.091 232 F CA 2.360 60.509 58.000 0.249 0.000 1.230 232 F CB -0.628 38.538 39.000 0.277 0.000 0.983 232 F HN 0.040 nan 8.300 nan 0.000 0.485 233 R N 0.278 120.727 120.500 -0.086 0.000 2.097 233 R HA -0.165 4.157 4.340 -0.031 0.000 0.236 233 R C 2.108 178.305 176.300 -0.172 0.000 1.135 233 R CA 2.012 57.910 56.100 -0.336 0.000 0.934 233 R CB -1.000 29.184 30.300 -0.193 0.000 0.846 233 R HN 0.360 nan 8.270 nan 0.000 0.431 234 L N 1.682 122.922 121.223 0.030 0.000 2.786 234 L HA -0.061 4.260 4.340 -0.031 0.000 0.250 234 L C 2.021 179.001 176.870 0.184 0.000 1.151 234 L CA 0.191 55.125 54.840 0.156 0.000 0.910 234 L CB -0.302 41.894 42.059 0.227 0.000 1.082 234 L HN 0.097 nan 8.230 nan 0.000 0.433 235 K N 1.267 121.690 120.400 0.039 0.000 2.032 235 K HA -0.187 4.114 4.320 -0.031 0.000 0.209 235 K C 1.914 178.541 176.600 0.046 0.000 1.048 235 K CA 1.585 57.901 56.287 0.049 0.000 0.927 235 K CB 0.036 32.535 32.500 -0.001 0.000 0.712 235 K HN 0.160 nan 8.250 nan 0.000 0.441 236 K N -1.134 119.281 120.400 0.024 0.000 2.113 236 K HA -0.218 4.084 4.320 -0.031 0.000 0.208 236 K C 2.029 178.678 176.600 0.081 0.000 1.047 236 K CA 1.762 58.071 56.287 0.037 0.000 0.928 236 K CB -0.384 32.137 32.500 0.035 0.000 0.716 236 K HN 0.362 nan 8.250 nan 0.000 0.446 237 W N 1.685 122.966 121.300 -0.030 0.000 2.453 237 W HA 0.019 4.663 4.660 -0.027 0.000 0.289 237 W C 1.456 177.925 176.519 -0.083 0.000 1.215 237 W CA 0.723 58.033 57.345 -0.058 0.000 1.297 237 W CB -0.058 29.376 29.460 -0.044 0.000 1.113 237 W HN -0.114 nan 8.180 nan 0.000 0.551 238 I N 0.449 120.967 120.570 -0.086 0.000 2.060 238 I HA -0.349 3.802 4.170 -0.031 0.000 0.233 238 I C 2.527 178.388 176.117 -0.426 0.000 1.054 238 I CA 1.771 62.866 61.300 -0.341 0.000 1.318 238 I CB -1.155 36.790 38.000 -0.091 0.000 1.054 238 I HN -0.083 nan 8.210 nan 0.000 0.395 239 Q N 1.105 120.762 119.800 -0.238 0.000 2.217 239 Q HA -0.279 4.043 4.340 -0.031 0.000 0.209 239 Q C 2.008 177.854 176.000 -0.258 0.000 0.988 239 Q CA 1.904 57.577 55.803 -0.216 0.000 0.878 239 Q CB -0.290 28.384 28.738 -0.106 0.000 0.909 239 Q HN 0.316 nan 8.270 nan 0.000 0.424 240 K N -1.232 119.007 120.400 -0.268 0.000 2.001 240 K HA -0.087 4.214 4.320 -0.031 0.000 0.208 240 K C 1.812 178.198 176.600 -0.357 0.000 1.048 240 K CA 1.403 57.536 56.287 -0.256 0.000 0.932 240 K CB -0.106 32.278 32.500 -0.194 0.000 0.715 240 K HN 0.109 nan 8.250 nan 0.000 0.437 241 V N 1.554 121.126 119.914 -0.571 0.000 2.469 241 V HA -0.260 3.842 4.120 -0.031 0.000 0.251 241 V C 2.146 177.890 176.094 -0.583 0.000 1.064 241 V CA 1.707 63.636 62.300 -0.619 0.000 1.066 241 V CB -0.388 30.785 31.823 -1.084 0.000 0.667 241 V HN 0.335 nan 8.190 nan 0.000 0.461 242 I N -0.570 119.612 120.570 -0.647 0.000 2.429 242 I HA -0.044 4.108 4.170 -0.031 0.000 0.247 242 I C 1.233 177.220 176.117 -0.216 0.000 1.099 242 I CA 0.853 61.812 61.300 -0.569 0.000 1.422 242 I CB -0.279 37.296 38.000 -0.708 0.000 1.112 242 I HN 0.209 nan 8.210 nan 0.000 0.430 243 D N 1.359 121.634 120.400 -0.209 0.000 2.494 243 D HA -0.057 4.565 4.640 -0.031 0.000 0.249 243 D C 1.018 177.236 176.300 -0.136 0.000 1.223 243 D CA 0.451 54.376 54.000 -0.124 0.000 0.865 243 D CB 0.286 41.020 40.800 -0.111 0.000 0.974 243 D HN 0.514 nan 8.370 nan 0.000 0.491 244 Q N -1.000 118.704 119.800 -0.160 0.000 1.898 244 Q HA 0.045 4.366 4.340 -0.031 0.000 0.153 244 Q C -0.079 175.798 176.000 -0.205 0.000 0.491 244 Q CA -0.296 55.349 55.803 -0.263 0.000 0.755 244 Q CB 0.118 28.587 28.738 -0.449 0.000 0.957 244 Q HN 0.001 nan 8.270 nan 0.000 0.334 245 F N 1.897 121.861 119.950 0.024 0.000 2.727 245 F HA 0.449 4.956 4.527 -0.033 0.000 0.349 245 F C 0.666 176.566 175.800 0.166 0.000 1.172 245 F CA 0.843 58.912 58.000 0.114 0.000 1.355 245 F CB 0.317 39.428 39.000 0.185 0.000 1.546 245 F HN 0.315 nan 8.300 nan 0.000 0.596 246 G N 0.000 108.943 108.800 0.238 0.000 5.446 246 G HA2 0.000 3.942 3.960 -0.031 0.000 0.244 246 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925