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 1fph_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 GE 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 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 5.844 125.790 119.914 0.053 0.000 2.439 17 V HA 0.443 4.563 4.120 0.000 0.000 0.282 17 V C 0.687 176.813 176.094 0.053 0.000 1.039 17 V CA -0.215 62.115 62.300 0.051 0.000 0.913 17 V CB 1.183 33.045 31.823 0.065 0.000 0.983 17 V HN 0.872 nan 8.190 nan 0.000 0.460 18 E N 1.644 121.867 120.200 0.038 0.000 2.759 18 E HA -0.159 4.191 4.350 0.000 0.000 0.280 18 E C 0.487 177.111 176.600 0.039 0.000 1.009 18 E CA 0.998 57.419 56.400 0.037 0.000 0.849 18 E CB -1.301 28.425 29.700 0.044 0.000 1.415 18 E HN 0.997 nan 8.360 nan 0.000 0.412 19 G N -0.221 108.596 108.800 0.028 0.000 2.736 19 G HA2 0.738 4.698 3.960 0.000 0.000 0.229 19 G HA3 0.738 4.698 3.960 0.000 0.000 0.229 19 G C -0.088 174.816 174.900 0.006 0.000 1.380 19 G CA 0.362 45.476 45.100 0.023 0.000 1.040 19 G HN 0.329 nan 8.290 nan 0.000 0.568 20 S N -1.246 114.451 115.700 -0.004 0.000 2.651 20 S HA 0.496 4.966 4.470 0.000 0.000 0.279 20 S C -1.679 172.908 174.600 -0.021 0.000 1.148 20 S CA -0.887 57.308 58.200 -0.008 0.000 0.837 20 S CB 1.919 65.119 63.200 0.001 0.000 1.138 20 S HN 0.365 nan 8.310 nan 0.000 0.478 21 D N 1.670 122.062 120.400 -0.013 0.000 2.455 21 D HA 0.472 5.112 4.640 0.000 0.000 0.241 21 D C 0.506 176.811 176.300 0.008 0.000 1.138 21 D CA 0.487 54.481 54.000 -0.009 0.000 0.877 21 D CB 0.698 41.511 40.800 0.022 0.000 1.187 21 D HN 0.847 nan 8.370 nan 0.000 0.451 22 A N 3.043 125.867 122.820 0.006 0.000 2.407 22 A HA 0.177 4.497 4.320 0.000 0.000 0.248 22 A C 0.514 178.163 177.584 0.107 0.000 1.082 22 A CA -0.326 51.723 52.037 0.020 0.000 0.785 22 A CB 0.248 19.235 19.000 -0.022 0.000 1.020 22 A HN 0.547 nan 8.150 nan 0.000 0.489 23 E N 0.245 120.449 120.200 0.008 0.000 2.371 23 E HA 0.304 4.654 4.350 0.000 0.000 0.257 23 E C -0.773 175.739 176.600 -0.148 0.000 1.134 23 E CA -0.440 55.929 56.400 -0.051 0.000 0.919 23 E CB 0.456 30.119 29.700 -0.061 0.000 1.025 23 E HN 0.498 nan 8.360 nan 0.000 0.438 24 I N 1.642 122.036 120.570 -0.293 0.000 2.598 24 I HA 0.104 4.274 4.170 0.000 0.000 0.284 24 I C 1.422 177.471 176.117 -0.114 0.000 1.140 24 I CA 1.188 62.277 61.300 -0.352 0.000 1.420 24 I CB 0.004 37.819 38.000 -0.308 0.000 1.387 24 I HN 0.792 nan 8.210 nan 0.000 0.553 25 G N 4.952 113.725 108.800 -0.046 0.000 2.176 25 G HA2 -0.346 3.614 3.960 0.000 0.000 0.253 25 G HA3 -0.346 3.614 3.960 0.000 0.000 0.253 25 G C 0.902 175.663 174.900 -0.231 0.000 0.979 25 G CA 0.488 45.550 45.100 -0.063 0.000 0.641 25 G HN 0.750 nan 8.290 nan 0.000 0.530 26 M N -0.682 118.773 119.600 -0.241 0.000 2.562 26 M HA 0.516 4.996 4.480 0.000 0.000 0.257 26 M C 0.699 176.645 176.300 -0.591 0.000 1.099 26 M CA 1.891 56.994 55.300 -0.328 0.000 1.099 26 M CB 0.365 32.836 32.600 -0.215 0.000 1.427 26 M HN 0.116 nan 8.290 nan 0.000 0.489 27 S N 1.346 116.643 115.700 -0.672 0.000 2.317 27 S HA 0.335 4.805 4.470 0.000 0.000 0.144 27 S C -2.252 171.672 174.600 -1.127 0.000 1.660 27 S CA -0.947 56.551 58.200 -1.170 0.000 1.273 27 S CB 1.179 63.938 63.200 -0.735 0.000 1.330 27 S HN 0.195 nan 8.310 nan 0.000 0.395 28 P HA -0.000 nan 4.420 nan 0.000 0.230 28 P C 0.682 177.849 177.300 -0.222 0.000 1.158 28 P CA 0.564 63.378 63.100 -0.477 0.000 0.769 28 P CB -0.216 31.299 31.700 -0.308 0.000 0.807 29 W N -1.585 119.707 121.300 -0.013 0.000 3.211 29 W HA 0.392 5.052 4.660 0.000 0.000 0.292 29 W C 0.463 177.007 176.519 0.042 0.000 1.268 29 W CA -0.485 56.865 57.345 0.008 0.000 1.702 29 W CB -1.399 28.048 29.460 -0.023 0.000 1.092 29 W HN -0.201 nan 8.180 nan 0.000 0.643 30 Q N 2.421 122.245 119.800 0.040 0.000 2.274 30 Q HA 0.282 4.622 4.340 0.000 0.000 0.280 30 Q C -0.750 175.370 176.000 0.199 0.000 1.047 30 Q CA 0.353 56.213 55.803 0.095 0.000 0.907 30 Q CB 0.763 29.436 28.738 -0.109 0.000 1.171 30 Q HN 0.132 nan 8.270 nan 0.000 0.381 31 V N 5.451 125.522 119.914 0.262 0.000 2.823 31 V HA 0.465 4.585 4.120 0.000 0.000 0.312 31 V C -0.341 175.960 176.094 0.345 0.000 1.072 31 V CA -0.908 61.556 62.300 0.274 0.000 0.937 31 V CB 2.030 33.983 31.823 0.216 0.000 1.013 31 V HN 0.906 nan 8.190 nan 0.000 0.430 32 M N 4.032 123.793 119.600 0.270 0.000 2.268 32 M HA 0.530 5.011 4.480 0.000 0.000 0.344 32 M C -1.298 175.090 176.300 0.147 0.000 1.106 32 M CA -0.633 54.780 55.300 0.189 0.000 1.010 32 M CB 1.215 33.740 32.600 -0.124 0.000 1.649 32 M HN 0.553 nan 8.290 nan 0.000 0.443 33 L N 5.721 127.039 121.223 0.158 0.000 2.282 33 L HA 0.332 4.672 4.340 0.000 0.000 0.287 33 L C -1.363 175.599 176.870 0.153 0.000 1.075 33 L CA -0.282 54.637 54.840 0.132 0.000 0.839 33 L CB 0.296 42.412 42.059 0.095 0.000 1.219 33 L HN 0.607 nan 8.230 nan 0.000 0.434 34 F N 4.874 124.809 119.950 -0.024 0.000 2.411 34 F HA 0.398 4.925 4.527 0.000 0.000 0.352 34 F C 0.392 176.170 175.800 -0.036 0.000 1.123 34 F CA -0.724 57.248 58.000 -0.046 0.000 1.044 34 F CB 0.980 39.941 39.000 -0.065 0.000 1.135 34 F HN 0.350 nan 8.300 nan 0.000 0.461 35 R N 5.119 125.318 120.500 -0.503 0.000 2.340 35 R HA 0.189 4.529 4.340 0.000 0.000 0.300 35 R C 0.966 176.942 176.300 -0.541 0.000 1.069 35 R CA -0.259 55.601 56.100 -0.400 0.000 0.984 35 R CB 0.893 31.004 30.300 -0.314 0.000 1.003 35 R HN 0.795 nan 8.270 nan 0.000 0.459 36 K N 2.749 122.988 120.400 -0.268 0.000 2.360 36 K HA -0.010 4.310 4.320 0.000 0.000 0.201 36 K C -1.348 175.138 176.600 -0.190 0.000 1.046 36 K CA 0.327 56.503 56.287 -0.185 0.000 0.945 36 K CB -0.674 31.781 32.500 -0.075 0.000 0.750 36 K HN 0.564 nan 8.250 nan 0.000 0.464 37 P HA -0.080 nan 4.420 nan 0.000 0.267 37 P C -0.831 176.347 177.300 -0.204 0.000 1.200 37 P CA 0.368 63.398 63.100 -0.117 0.000 0.772 37 P CB 0.412 32.065 31.700 -0.078 0.000 0.855 38 Q N 1.367 121.038 119.800 -0.215 0.000 2.282 38 Q HA 0.002 4.343 4.340 0.000 0.000 0.276 38 Q C 0.303 176.096 176.000 -0.345 0.000 1.198 38 Q CA 1.028 56.596 55.803 -0.391 0.000 0.943 38 Q CB -0.103 28.591 28.738 -0.074 0.000 1.275 38 Q HN 0.454 nan 8.270 nan 0.000 0.424 39 E N 3.304 123.180 120.200 -0.539 0.000 2.278 39 E HA 0.233 4.583 4.350 0.000 0.000 0.272 39 E C -1.532 174.923 176.600 -0.242 0.000 0.890 39 E CA -0.765 55.480 56.400 -0.257 0.000 0.770 39 E CB 1.362 30.956 29.700 -0.176 0.000 1.212 39 E HN 0.523 nan 8.360 nan 0.000 0.415 40 L N 5.843 127.056 121.223 -0.017 0.000 2.500 40 L HA 0.079 4.419 4.340 0.000 0.000 0.272 40 L C 0.439 177.332 176.870 0.038 0.000 1.149 40 L CA -0.133 54.753 54.840 0.077 0.000 0.897 40 L CB 0.368 42.481 42.059 0.090 0.000 1.178 40 L HN 0.716 nan 8.230 nan 0.000 0.473 41 L N 4.155 125.397 121.223 0.032 0.000 2.408 41 L HA 0.470 4.810 4.340 0.000 0.000 0.215 41 L C 0.433 177.336 176.870 0.055 0.000 1.081 41 L CA 0.161 55.016 54.840 0.025 0.000 0.840 41 L CB -0.422 41.624 42.059 -0.022 0.000 1.002 41 L HN 0.643 nan 8.230 nan 0.000 0.468 42 c N -1.681 116.972 118.600 0.088 0.000 3.233 42 c HA 0.703 5.274 4.570 0.000 0.000 0.358 42 c C 0.641 174.838 174.090 0.179 0.000 1.461 42 c CA -0.588 55.806 56.329 0.110 0.000 1.180 42 c CB 0.972 43.504 42.510 0.038 0.000 1.604 42 c HN 0.624 nan 8.230 nan 0.000 0.437 43 G N -0.196 108.717 108.800 0.189 0.000 2.568 43 G HA2 0.926 4.886 3.960 0.000 0.000 0.293 43 G HA3 0.926 4.886 3.960 0.000 0.000 0.293 43 G C -0.622 174.391 174.900 0.189 0.000 1.347 43 G CA 0.382 45.628 45.100 0.242 0.000 1.039 43 G HN 1.774 nan 8.290 nan 0.000 0.523 44 A N -1.487 121.459 122.820 0.210 0.000 2.467 44 A HA 0.823 5.143 4.320 0.000 0.000 0.301 44 A C -0.551 177.162 177.584 0.216 0.000 1.126 44 A CA 0.230 52.381 52.037 0.191 0.000 0.632 44 A CB 0.860 19.964 19.000 0.173 0.000 1.331 44 A HN 2.075 nan 8.150 nan 0.000 0.482 45 S N -0.415 115.415 115.700 0.216 0.000 2.549 45 S HA 0.713 5.183 4.470 0.000 0.000 0.280 45 S C -1.060 173.675 174.600 0.225 0.000 1.109 45 S CA -0.640 57.705 58.200 0.241 0.000 0.905 45 S CB 1.466 64.807 63.200 0.236 0.000 1.081 45 S HN 1.055 nan 8.310 nan 0.000 0.477 46 L N 3.312 124.683 121.223 0.246 0.000 2.281 46 L HA 0.445 4.785 4.340 0.000 0.000 0.285 46 L C 0.589 177.559 176.870 0.166 0.000 1.074 46 L CA -0.532 54.440 54.840 0.219 0.000 0.817 46 L CB 0.963 43.157 42.059 0.226 0.000 1.168 46 L HN 0.981 nan 8.230 nan 0.000 0.434 47 I N 1.131 121.802 120.570 0.169 0.000 4.057 47 I HA 0.248 4.418 4.170 0.000 0.000 0.334 47 I C 0.437 176.618 176.117 0.107 0.000 1.308 47 I CA -0.060 61.302 61.300 0.103 0.000 1.125 47 I CB 0.747 38.805 38.000 0.097 0.000 1.034 47 I HN 0.513 nan 8.210 nan 0.000 0.401 48 S N 0.744 116.566 115.700 0.202 0.000 2.595 48 S HA 0.143 4.613 4.470 0.000 0.000 0.270 48 S C -0.045 174.789 174.600 0.391 0.000 1.145 48 S CA -0.046 58.324 58.200 0.283 0.000 0.825 48 S CB 0.901 64.275 63.200 0.289 0.000 1.107 48 S HN 0.347 nan 8.310 nan 0.000 0.461 49 D N 1.003 121.645 120.400 0.404 0.000 2.351 49 D HA -0.054 4.586 4.640 0.000 0.000 0.216 49 D C 1.150 177.487 176.300 0.063 0.000 0.968 49 D CA 0.798 54.877 54.000 0.132 0.000 0.899 49 D CB -0.142 40.505 40.800 -0.255 0.000 0.907 49 D HN 0.577 nan 8.370 nan 0.000 0.514 50 R N -2.102 118.460 120.500 0.102 0.000 2.517 50 R HA 0.186 4.527 4.340 0.000 0.000 0.265 50 R C -0.457 175.718 176.300 -0.207 0.000 0.921 50 R CA -0.329 55.726 56.100 -0.076 0.000 1.054 50 R CB 0.661 30.859 30.300 -0.169 0.000 1.340 50 R HN 0.042 nan 8.270 nan 0.000 0.551 51 W N 0.571 121.908 121.300 0.061 0.000 2.632 51 W HA 0.510 5.170 4.660 0.000 0.000 0.328 51 W C -0.674 175.896 176.519 0.084 0.000 1.044 51 W CA -0.599 56.781 57.345 0.057 0.000 1.225 51 W CB 1.708 31.175 29.460 0.011 0.000 1.396 51 W HN -0.370 nan 8.180 nan 0.000 0.499 52 V N 4.854 124.946 119.914 0.297 0.000 2.531 52 V HA 0.414 4.534 4.120 0.000 0.000 0.301 52 V C -0.972 175.275 176.094 0.256 0.000 1.034 52 V CA -1.047 61.395 62.300 0.237 0.000 0.865 52 V CB 1.616 33.540 31.823 0.169 0.000 0.995 52 V HN 0.352 nan 8.190 nan 0.000 0.424 53 L N 4.760 126.123 121.223 0.235 0.000 2.295 53 L HA 0.840 5.180 4.340 0.000 0.000 0.285 53 L C 0.015 177.009 176.870 0.206 0.000 1.035 53 L CA 0.892 55.875 54.840 0.238 0.000 0.806 53 L CB 1.819 44.011 42.059 0.220 0.000 1.214 53 L HN 0.800 nan 8.230 nan 0.000 0.426 54 T N 3.174 117.844 114.554 0.194 0.000 2.831 54 T HA 0.849 5.199 4.350 0.000 0.000 0.287 54 T C -0.978 173.784 174.700 0.103 0.000 1.070 54 T CA -0.140 62.042 62.100 0.136 0.000 1.010 54 T CB 1.366 70.293 68.868 0.098 0.000 1.264 54 T HN 0.869 nan 8.240 nan 0.000 0.532 55 A N 0.718 123.558 122.820 0.033 0.000 2.327 55 A HA 0.702 5.022 4.320 0.000 0.000 0.283 55 A C 1.387 178.886 177.584 -0.142 0.000 1.127 55 A CA 0.151 52.185 52.037 -0.005 0.000 0.810 55 A CB 0.285 19.301 19.000 0.026 0.000 1.066 55 A HN 1.118 nan 8.150 nan 0.000 0.492 56 A N 1.229 123.940 122.820 -0.181 0.000 1.969 56 A HA -0.101 4.219 4.320 0.000 0.000 0.218 56 A C 1.669 179.061 177.584 -0.321 0.000 1.169 56 A CA 1.552 53.376 52.037 -0.356 0.000 0.635 56 A CB -0.837 17.667 19.000 -0.827 0.000 0.810 56 A HN 1.058 nan 8.150 nan 0.000 0.445 57 H N -1.802 117.173 119.070 -0.159 0.000 2.563 57 H HA 0.020 4.576 4.556 0.000 0.000 0.272 57 H C 1.480 176.823 175.328 0.024 0.000 1.005 57 H CA 0.996 57.061 56.048 0.028 0.000 1.171 57 H CB -0.864 29.003 29.762 0.176 0.000 1.351 57 H HN 0.409 nan 8.280 nan 0.000 0.602 58 c N 1.046 119.335 118.600 -0.518 0.000 2.446 58 c HA 0.169 4.739 4.570 0.000 0.000 0.279 58 c C 1.482 175.505 174.090 -0.111 0.000 1.366 58 c CA -0.042 56.115 56.329 -0.287 0.000 1.763 58 c CB -0.670 41.700 42.510 -0.232 0.000 1.929 58 c HN 0.384 nan 8.230 nan 0.000 0.509 59 L N -0.096 121.068 121.223 -0.099 0.000 2.332 59 L HA 0.415 4.756 4.340 0.000 0.000 0.269 59 L C 0.086 176.933 176.870 -0.039 0.000 1.016 59 L CA -0.087 54.719 54.840 -0.056 0.000 0.809 59 L CB 1.138 43.169 42.059 -0.046 0.000 1.280 59 L HN -0.052 nan 8.230 nan 0.000 0.447 60 T N -1.109 113.424 114.554 -0.034 0.000 2.929 60 T HA 0.152 4.502 4.350 0.000 0.000 0.284 60 T C 0.705 175.383 174.700 -0.037 0.000 1.014 60 T CA -0.618 61.461 62.100 -0.035 0.000 1.051 60 T CB 1.717 70.565 68.868 -0.034 0.000 1.028 60 T HN 0.491 nan 8.240 nan 0.000 0.485 61 E N 1.490 121.664 120.200 -0.044 0.000 2.253 61 E HA -0.198 4.153 4.350 0.000 0.000 0.202 61 E C 1.458 178.037 176.600 -0.035 0.000 1.014 61 E CA 1.382 57.756 56.400 -0.044 0.000 0.823 61 E CB -0.235 29.429 29.700 -0.059 0.000 0.736 61 E HN 0.702 nan 8.360 nan 0.000 0.478 62 N N -0.530 118.150 118.700 -0.034 0.000 2.238 62 N HA 0.027 4.767 4.740 0.000 0.000 0.222 62 N C -0.100 175.392 175.510 -0.030 0.000 1.133 62 N CA -0.027 53.006 53.050 -0.029 0.000 0.854 62 N CB 0.611 39.081 38.487 -0.028 0.000 1.041 62 N HN -0.028 nan 8.380 nan 0.000 0.510 63 D N 0.848 121.228 120.400 -0.034 0.000 2.277 63 D HA 0.153 4.793 4.640 0.000 0.000 0.209 63 D C 0.697 176.968 176.300 -0.048 0.000 0.970 63 D CA 0.526 54.499 54.000 -0.044 0.000 0.874 63 D CB 0.657 41.427 40.800 -0.049 0.000 0.982 63 D HN 0.263 nan 8.370 nan 0.000 0.504 64 L N -0.148 121.057 121.223 -0.030 0.000 2.304 64 L HA 0.552 4.892 4.340 0.000 0.000 0.268 64 L C -0.279 176.605 176.870 0.023 0.000 1.010 64 L CA -0.849 53.981 54.840 -0.016 0.000 0.813 64 L CB 1.699 43.754 42.059 -0.006 0.000 1.315 64 L HN -0.279 nan 8.230 nan 0.000 0.445 65 L N 0.081 121.349 121.223 0.076 0.000 2.350 65 L HA 0.689 5.029 4.340 0.000 0.000 0.260 65 L C -1.235 175.706 176.870 0.117 0.000 1.015 65 L CA -0.922 53.981 54.840 0.105 0.000 0.821 65 L CB 2.679 44.852 42.059 0.189 0.000 1.370 65 L HN 0.190 nan 8.230 nan 0.000 0.416 66 V N 1.987 121.951 119.914 0.083 0.000 2.444 66 V HA 0.471 4.591 4.120 0.000 0.000 0.294 66 V C -0.570 175.560 176.094 0.060 0.000 1.022 66 V CA -0.524 61.826 62.300 0.084 0.000 0.850 66 V CB 1.780 33.647 31.823 0.073 0.000 0.992 66 V HN 0.623 nan 8.190 nan 0.000 0.426 67 R N 5.939 126.463 120.500 0.040 0.000 2.265 67 R HA 0.674 5.014 4.340 0.000 0.000 0.328 67 R C -1.104 175.224 176.300 0.047 0.000 0.969 67 R CA -0.416 55.679 56.100 -0.009 0.000 0.832 67 R CB 1.641 31.857 30.300 -0.141 0.000 1.139 67 R HN 0.578 nan 8.270 nan 0.000 0.457 68 I N 1.231 121.846 120.570 0.075 0.000 2.406 68 I HA 0.430 4.600 4.170 0.000 0.000 0.290 68 I C 0.893 177.081 176.117 0.118 0.000 0.999 68 I CA -0.335 61.040 61.300 0.124 0.000 1.124 68 I CB 2.053 40.137 38.000 0.139 0.000 1.289 68 I HN 0.930 nan 8.210 nan 0.000 0.441 69 G N 4.113 112.998 108.800 0.141 0.000 2.175 69 G HA2 -0.171 3.789 3.960 0.000 0.000 0.182 69 G HA3 -0.171 3.789 3.960 0.000 0.000 0.182 69 G C 0.057 175.018 174.900 0.101 0.000 1.003 69 G CA -0.696 44.481 45.100 0.127 0.000 0.666 69 G HN 0.521 nan 8.290 nan 0.000 0.506 70 K N -0.631 119.871 120.400 0.170 0.000 2.185 70 K HA 0.541 4.861 4.320 0.000 0.000 0.271 70 K C 0.813 177.639 176.600 0.378 0.000 1.013 70 K CA -0.406 55.993 56.287 0.187 0.000 0.943 70 K CB 1.129 33.654 32.500 0.042 0.000 0.998 70 K HN 0.285 nan 8.250 nan 0.000 0.468 71 H N 0.070 119.237 119.070 0.161 0.000 2.274 71 H HA 0.143 4.700 4.556 0.000 0.000 0.271 71 H C 0.223 175.735 175.328 0.307 0.000 0.945 71 H CA 0.436 56.598 56.048 0.189 0.000 1.200 71 H CB 0.338 30.113 29.762 0.021 0.000 1.456 71 H HN 0.465 nan 8.280 nan 0.000 0.536 72 S N 0.429 116.146 115.700 0.028 0.000 2.576 72 S HA 0.113 4.583 4.470 0.000 0.000 0.276 72 S C 1.461 175.966 174.600 -0.159 0.000 1.339 72 S CA -0.304 57.863 58.200 -0.055 0.000 1.039 72 S CB 0.775 63.948 63.200 -0.045 0.000 0.902 72 S HN 0.533 nan 8.310 nan 0.000 0.516 73 R N 1.243 121.615 120.500 -0.214 0.000 2.073 73 R HA -0.048 4.292 4.340 0.000 0.000 0.229 73 R C 1.784 177.847 176.300 -0.396 0.000 1.120 73 R CA 1.989 57.778 56.100 -0.519 0.000 0.967 73 R CB -0.448 29.737 30.300 -0.192 0.000 0.862 73 R HN 0.852 nan 8.270 nan 0.000 0.436 74 T N -1.634 112.795 114.554 -0.209 0.000 3.000 74 T HA 0.108 4.458 4.350 0.000 0.000 0.248 74 T C 0.810 175.438 174.700 -0.121 0.000 1.034 74 T CA -0.467 61.548 62.100 -0.142 0.000 1.060 74 T CB -0.104 68.721 68.868 -0.071 0.000 0.983 74 T HN 0.263 nan 8.240 nan 0.000 0.482 75 R N 0.492 120.932 120.500 -0.098 0.000 2.694 75 R HA 0.342 4.682 4.340 0.000 0.000 0.268 75 R C -0.208 176.082 176.300 -0.017 0.000 1.061 75 R CA -0.676 55.395 56.100 -0.047 0.000 1.133 75 R CB 0.199 30.481 30.300 -0.030 0.000 1.020 75 R HN 0.236 nan 8.270 nan 0.000 0.475 76 Y N 1.047 121.269 120.300 -0.130 0.000 2.436 76 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 76 Y C 0.885 176.721 175.900 -0.107 0.000 1.318 76 Y CA -1.397 56.621 58.100 -0.137 0.000 1.493 76 Y CB 1.160 39.552 38.460 -0.114 0.000 1.547 76 Y HN 0.854 nan 8.280 nan 0.000 0.549 77 R N -0.388 119.665 120.500 -0.745 0.000 2.554 77 R HA 0.095 4.435 4.340 0.000 0.000 0.121 77 R C 0.390 176.468 176.300 -0.370 0.000 0.888 77 R CA 0.585 56.190 56.100 -0.825 0.000 2.274 77 R CB -0.146 29.793 30.300 -0.601 0.000 1.574 77 R HN 0.706 nan 8.270 nan 0.000 0.511 78 N N -0.257 118.283 118.700 -0.267 0.000 2.368 78 N HA 0.267 5.007 4.740 0.000 0.000 0.178 78 N C 1.284 176.727 175.510 -0.111 0.000 1.076 78 N CA 0.547 53.506 53.050 -0.152 0.000 0.889 78 N CB 0.674 39.090 38.487 -0.119 0.000 1.040 78 N HN 0.132 nan 8.380 nan 0.000 0.463 79 I N 0.453 120.923 120.570 -0.167 0.000 2.729 79 I HA -0.002 4.168 4.170 0.000 0.000 0.256 79 I C 0.800 176.880 176.117 -0.061 0.000 1.115 79 I CA 0.241 61.440 61.300 -0.168 0.000 1.446 79 I CB 0.012 37.762 38.000 -0.416 0.000 1.176 79 I HN 0.165 nan 8.210 nan 0.000 0.446 80 E N 2.085 122.232 120.200 -0.089 0.000 2.345 80 E HA 0.313 4.663 4.350 0.000 0.000 0.259 80 E C -0.498 176.112 176.600 0.016 0.000 1.117 80 E CA -0.618 55.771 56.400 -0.018 0.000 0.913 80 E CB 1.037 30.718 29.700 -0.032 0.000 1.057 80 E HN -0.135 nan 8.360 nan 0.000 0.432 81 K N 1.476 121.904 120.400 0.047 0.000 2.443 81 K HA 0.440 4.760 4.320 0.000 0.000 0.252 81 K C -1.507 175.123 176.600 0.049 0.000 0.933 81 K CA -0.491 55.828 56.287 0.054 0.000 0.792 81 K CB 1.499 34.040 32.500 0.068 0.000 1.185 81 K HN 0.576 nan 8.250 nan 0.000 0.425 82 I N 2.752 123.349 120.570 0.045 0.000 2.355 82 I HA 0.345 4.515 4.170 0.000 0.000 0.288 82 I C -0.446 175.685 176.117 0.023 0.000 0.999 82 I CA -0.478 60.837 61.300 0.026 0.000 1.163 82 I CB 1.845 39.852 38.000 0.012 0.000 1.316 82 I HN 0.438 nan 8.210 nan 0.000 0.454 83 S N 6.709 122.424 115.700 0.026 0.000 2.568 83 S HA 0.667 5.137 4.470 0.000 0.000 0.302 83 S C -0.357 174.251 174.600 0.013 0.000 1.082 83 S CA -0.777 57.432 58.200 0.016 0.000 1.009 83 S CB 2.095 65.305 63.200 0.016 0.000 1.069 83 S HN 0.453 nan 8.310 nan 0.000 0.500 84 M N 2.178 121.776 119.600 -0.004 0.000 2.472 84 M HA 0.484 4.964 4.480 0.000 0.000 0.331 84 M C -1.115 175.167 176.300 -0.030 0.000 1.170 84 M CA -0.560 54.733 55.300 -0.012 0.000 1.009 84 M CB 1.002 33.591 32.600 -0.018 0.000 1.672 84 M HN 0.368 nan 8.290 nan 0.000 0.453 85 L N 1.336 122.540 121.223 -0.033 0.000 2.312 85 L HA 0.281 4.621 4.340 0.000 0.000 0.281 85 L C 1.193 178.020 176.870 -0.070 0.000 1.070 85 L CA -0.185 54.622 54.840 -0.055 0.000 0.805 85 L CB 1.075 43.108 42.059 -0.043 0.000 1.174 85 L HN 0.842 nan 8.230 nan 0.000 0.434 86 E N 1.874 122.014 120.200 -0.099 0.000 2.060 86 E HA -0.035 4.315 4.350 0.000 0.000 0.189 86 E C 0.039 176.571 176.600 -0.114 0.000 0.974 86 E CA 0.846 57.186 56.400 -0.099 0.000 0.808 86 E CB 0.626 30.258 29.700 -0.114 0.000 0.768 86 E HN 0.419 nan 8.360 nan 0.000 0.453 87 K N 0.089 120.400 120.400 -0.148 0.000 2.523 87 K HA 0.415 4.735 4.320 0.000 0.000 0.257 87 K C -1.608 174.831 176.600 -0.269 0.000 0.932 87 K CA -0.351 55.788 56.287 -0.247 0.000 0.812 87 K CB 1.572 33.865 32.500 -0.345 0.000 1.326 87 K HN -0.045 nan 8.250 nan 0.000 0.433 88 I N 4.418 124.814 120.570 -0.291 0.000 2.377 88 I HA 0.362 4.532 4.170 0.000 0.000 0.293 88 I C -0.916 175.055 176.117 -0.243 0.000 0.987 88 I CA -0.923 60.294 61.300 -0.139 0.000 1.185 88 I CB 1.000 38.965 38.000 -0.057 0.000 1.341 88 I HN 0.563 nan 8.210 nan 0.000 0.455 89 Y N 6.449 126.865 120.300 0.193 0.000 2.328 89 Y HA 0.544 5.094 4.550 0.000 0.000 0.336 89 Y C -0.063 176.038 175.900 0.335 0.000 0.960 89 Y CA -0.667 57.603 58.100 0.284 0.000 1.134 89 Y CB 1.153 39.822 38.460 0.350 0.000 1.166 89 Y HN 0.280 nan 8.280 nan 0.000 0.464 90 I N 3.492 124.283 120.570 0.369 0.000 2.354 90 I HA 0.158 4.329 4.170 0.000 0.000 0.292 90 I C 0.163 176.374 176.117 0.157 0.000 0.989 90 I CA -1.001 60.428 61.300 0.214 0.000 1.188 90 I CB 0.970 39.034 38.000 0.106 0.000 1.342 90 I HN 0.626 nan 8.210 nan 0.000 0.457 91 H N 9.170 128.065 119.070 -0.293 0.000 3.216 91 H HA -0.015 4.541 4.556 0.000 0.000 0.283 91 H C -1.548 173.679 175.328 -0.169 0.000 0.921 91 H CA -0.823 54.833 56.048 -0.653 0.000 1.419 91 H CB 0.938 30.133 29.762 -0.945 0.000 1.460 91 H HN 0.374 nan 8.280 nan 0.000 0.553 92 P HA -0.151 nan 4.420 nan 0.000 0.220 92 P C 0.532 177.959 177.300 0.210 0.000 1.144 92 P CA 1.373 64.513 63.100 0.067 0.000 0.800 92 P CB 0.203 31.897 31.700 -0.010 0.000 0.772 93 R N -1.869 118.896 120.500 0.443 0.000 2.586 93 R HA 0.121 4.462 4.340 0.000 0.000 0.336 93 R C 0.128 176.488 176.300 0.100 0.000 1.060 93 R CA -0.729 55.490 56.100 0.198 0.000 1.079 93 R CB -0.303 30.076 30.300 0.132 0.000 1.317 93 R HN 0.122 nan 8.270 nan 0.000 0.568 94 Y N 2.418 122.748 120.300 0.050 0.000 2.745 94 Y HA -0.047 4.503 4.550 0.000 0.000 0.335 94 Y C -0.192 175.724 175.900 0.028 0.000 1.212 94 Y CA -0.494 57.616 58.100 0.018 0.000 1.535 94 Y CB -0.020 38.500 38.460 0.100 0.000 1.220 94 Y HN -0.072 nan 8.280 nan 0.000 0.531 95 N N 8.564 127.075 118.700 -0.316 0.000 2.699 95 N HA 0.060 4.800 4.740 0.000 0.000 0.232 95 N C -0.113 175.036 175.510 -0.603 0.000 1.027 95 N CA -0.725 52.023 53.050 -0.503 0.000 0.920 95 N CB -0.076 38.222 38.487 -0.314 0.000 1.148 95 N HN 0.808 nan 8.380 nan 0.000 0.509 96 W N 3.472 124.246 121.300 -0.876 0.000 3.441 96 W HA 0.159 4.819 4.660 0.000 0.000 0.361 96 W C 0.864 177.188 176.519 -0.324 0.000 1.184 96 W CA -0.464 56.539 57.345 -0.570 0.000 1.746 96 W CB -0.732 28.440 29.460 -0.480 0.000 0.961 96 W HN 0.568 nan 8.180 nan 0.000 0.787 97 E N 3.000 122.959 120.200 -0.402 0.000 2.348 97 E HA -0.369 3.981 4.350 0.000 0.000 0.234 97 E C 1.101 177.505 176.600 -0.327 0.000 1.110 97 E CA 2.962 59.175 56.400 -0.313 0.000 0.987 97 E CB -0.160 29.368 29.700 -0.286 0.000 0.834 97 E HN 0.497 nan 8.360 nan 0.000 0.468 98 N N -1.679 116.808 118.700 -0.356 0.000 1.986 98 N HA 0.018 4.759 4.740 0.000 0.000 0.227 98 N C 0.446 175.661 175.510 -0.491 0.000 1.387 98 N CA 0.339 53.130 53.050 -0.432 0.000 0.810 98 N CB -0.102 38.209 38.487 -0.293 0.000 1.140 98 N HN 0.250 nan 8.380 nan 0.000 0.504 99 L N 0.634 121.643 121.223 -0.357 0.000 3.730 99 L HA -0.220 4.120 4.340 0.000 0.000 0.410 99 L C -0.810 176.059 176.870 -0.002 0.000 1.234 99 L CA 0.633 55.364 54.840 -0.182 0.000 0.911 99 L CB -1.407 40.455 42.059 -0.327 0.000 1.942 99 L HN 0.274 nan 8.230 nan 0.000 0.860 100 D N 0.797 121.166 120.400 -0.051 0.000 2.345 100 D HA 0.344 4.985 4.640 0.000 0.000 0.247 100 D C 0.839 177.160 176.300 0.035 0.000 1.108 100 D CA 0.198 54.196 54.000 -0.002 0.000 0.894 100 D CB 0.526 41.285 40.800 -0.068 0.000 1.203 100 D HN 0.197 nan 8.370 nan 0.000 0.430 101 R N 1.649 122.140 120.500 -0.015 0.000 3.422 101 R HA -0.206 4.134 4.340 0.000 0.000 0.267 101 R C -0.670 175.651 176.300 0.034 0.000 1.074 101 R CA 0.501 56.514 56.100 -0.144 0.000 0.718 101 R CB -1.684 28.272 30.300 -0.574 0.000 1.157 101 R HN 0.429 nan 8.270 nan 0.000 0.440 102 D N 1.234 121.726 120.400 0.153 0.000 2.598 102 D HA 0.202 4.842 4.640 0.000 0.000 0.231 102 D C -0.093 176.228 176.300 0.035 0.000 1.127 102 D CA 0.537 54.617 54.000 0.134 0.000 1.126 102 D CB 0.039 41.010 40.800 0.285 0.000 1.124 102 D HN 0.389 nan 8.370 nan 0.000 0.485 103 I N 0.509 121.035 120.570 -0.074 0.000 2.802 103 I HA 0.653 4.823 4.170 0.000 0.000 0.298 103 I C -1.718 174.395 176.117 -0.007 0.000 1.176 103 I CA -0.781 60.526 61.300 0.012 0.000 1.025 103 I CB 1.845 39.880 38.000 0.058 0.000 1.243 103 I HN 0.178 nan 8.210 nan 0.000 0.424 104 A N 6.996 129.923 122.820 0.178 0.000 2.488 104 A HA 0.722 5.042 4.320 0.000 0.000 0.298 104 A C -1.845 176.010 177.584 0.451 0.000 1.044 104 A CA -0.480 51.742 52.037 0.309 0.000 0.693 104 A CB 1.525 20.604 19.000 0.133 0.000 1.272 104 A HN 0.637 nan 8.150 nan 0.000 0.402 105 L N 1.307 122.889 121.223 0.599 0.000 2.358 105 L HA 0.752 5.092 4.340 0.000 0.000 0.268 105 L C -0.231 176.914 176.870 0.458 0.000 1.032 105 L CA -0.532 54.598 54.840 0.484 0.000 0.805 105 L CB 1.690 44.001 42.059 0.419 0.000 1.253 105 L HN 0.783 nan 8.230 nan 0.000 0.452 106 M N 2.007 121.824 119.600 0.362 0.000 2.271 106 M HA 0.344 4.824 4.480 0.000 0.000 0.285 106 M C -1.079 175.221 176.300 0.001 0.000 1.059 106 M CA -0.576 54.841 55.300 0.195 0.000 0.940 106 M CB 2.305 34.973 32.600 0.114 0.000 1.636 106 M HN 0.238 nan 8.290 nan 0.000 0.460 107 K N 3.480 123.748 120.400 -0.220 0.000 2.183 107 K HA 0.628 4.948 4.320 0.000 0.000 0.274 107 K C -1.385 174.992 176.600 -0.371 0.000 1.009 107 K CA -0.364 55.500 56.287 -0.705 0.000 0.888 107 K CB 0.947 32.884 32.500 -0.938 0.000 1.078 107 K HN 0.757 nan 8.250 nan 0.000 0.459 108 L N 5.709 126.717 121.223 -0.357 0.000 2.319 108 L HA 0.175 4.516 4.340 0.000 0.000 0.280 108 L C 1.325 178.091 176.870 -0.172 0.000 1.099 108 L CA -0.329 54.399 54.840 -0.186 0.000 0.828 108 L CB 0.998 42.988 42.059 -0.115 0.000 1.150 108 L HN 0.876 nan 8.230 nan 0.000 0.442 109 K N 1.919 122.250 120.400 -0.115 0.000 2.173 109 K HA -0.144 4.176 4.320 0.000 0.000 0.207 109 K C 0.455 177.010 176.600 -0.076 0.000 1.046 109 K CA 1.626 57.860 56.287 -0.088 0.000 0.929 109 K CB 0.155 32.620 32.500 -0.059 0.000 0.720 109 K HN 0.430 nan 8.250 nan 0.000 0.453 110 K N -0.205 120.153 120.400 -0.071 0.000 2.502 110 K HA 0.267 4.587 4.320 0.000 0.000 0.257 110 K C -2.809 173.750 176.600 -0.067 0.000 0.938 110 K CA -2.302 53.947 56.287 -0.062 0.000 0.819 110 K CB 2.184 34.658 32.500 -0.044 0.000 1.333 110 K HN -0.242 nan 8.250 nan 0.000 0.434 111 P HA 0.104 nan 4.420 nan 0.000 0.274 111 P C -0.756 176.485 177.300 -0.099 0.000 1.231 111 P CA -0.476 62.572 63.100 -0.088 0.000 0.790 111 P CB 0.839 32.479 31.700 -0.099 0.000 0.951 112 V N 1.001 120.847 119.914 -0.113 0.000 2.617 112 V HA 0.571 4.692 4.120 0.000 0.000 0.298 112 V C 0.671 176.614 176.094 -0.251 0.000 1.048 112 V CA -0.998 61.247 62.300 -0.090 0.000 0.964 112 V CB 1.016 32.864 31.823 0.042 0.000 1.004 112 V HN 0.716 nan 8.190 nan 0.000 0.466 113 A N 3.438 126.179 122.820 -0.132 0.000 2.320 113 A HA 0.715 5.035 4.320 0.000 0.000 0.287 113 A C -0.577 177.028 177.584 0.036 0.000 1.181 113 A CA -0.259 51.692 52.037 -0.143 0.000 0.831 113 A CB -0.159 18.818 19.000 -0.039 0.000 1.102 113 A HN 0.525 nan 8.150 nan 0.000 0.513 114 F N 2.050 122.037 119.950 0.061 0.000 2.443 114 F HA 0.473 5.001 4.527 0.000 0.000 0.353 114 F C 1.262 177.116 175.800 0.089 0.000 1.101 114 F CA -0.170 57.886 58.000 0.094 0.000 1.226 114 F CB 1.092 40.159 39.000 0.111 0.000 1.140 114 F HN 0.727 nan 8.300 nan 0.000 0.557 115 S N 0.440 116.307 115.700 0.279 0.000 2.998 115 S HA 0.397 4.868 4.470 0.000 0.000 0.321 115 S C 0.151 174.716 174.600 -0.059 0.000 1.171 115 S CA -0.721 57.542 58.200 0.105 0.000 0.882 115 S CB 1.225 64.501 63.200 0.127 0.000 1.301 115 S HN 0.353 nan 8.310 nan 0.000 0.629 116 D N -0.163 120.047 120.400 -0.316 0.000 2.347 116 D HA 0.132 4.772 4.640 0.000 0.000 0.215 116 D C 0.372 176.243 176.300 -0.715 0.000 0.976 116 D CA 1.110 54.747 54.000 -0.605 0.000 0.884 116 D CB -0.202 40.053 40.800 -0.909 0.000 0.915 116 D HN 0.551 nan 8.370 nan 0.000 0.526 117 Y N -0.608 119.677 120.300 -0.026 0.000 2.453 117 Y HA 0.388 4.938 4.550 0.000 0.000 0.247 117 Y C 0.563 176.456 175.900 -0.011 0.000 1.124 117 Y CA -0.344 57.728 58.100 -0.047 0.000 1.243 117 Y CB 0.994 39.438 38.460 -0.026 0.000 1.213 117 Y HN -0.207 nan 8.280 nan 0.000 0.523 118 I N 0.355 121.016 120.570 0.152 0.000 2.468 118 I HA 0.383 4.553 4.170 0.000 0.000 0.285 118 I C -1.277 174.943 176.117 0.172 0.000 1.039 118 I CA -0.512 60.901 61.300 0.187 0.000 1.074 118 I CB 1.743 39.913 38.000 0.283 0.000 1.228 118 I HN 0.044 nan 8.210 nan 0.000 0.436 119 H N 6.953 125.964 119.070 -0.098 0.000 3.121 119 H HA 0.371 4.927 4.556 0.000 0.000 0.337 119 H C -2.968 172.320 175.328 -0.066 0.000 1.198 119 H CA -0.789 55.069 56.048 -0.317 0.000 1.274 119 H CB 3.024 32.694 29.762 -0.154 0.000 1.954 119 H HN 0.200 nan 8.280 nan 0.000 0.531 120 P HA 0.152 nan 4.420 nan 0.000 0.282 120 P C -0.559 176.719 177.300 -0.036 0.000 1.249 120 P CA -0.382 62.643 63.100 -0.126 0.000 0.806 120 P CB 1.996 33.528 31.700 -0.281 0.000 0.984 121 V N 2.723 122.532 119.914 -0.175 0.000 3.170 121 V HA 0.208 4.328 4.120 0.000 0.000 0.309 121 V C 0.065 175.919 176.094 -0.401 0.000 1.071 121 V CA -0.308 61.600 62.300 -0.653 0.000 1.063 121 V CB 1.131 32.313 31.823 -1.069 0.000 1.123 121 V HN 0.692 nan 8.190 nan 0.000 0.464 122 C N 4.108 123.105 119.300 -0.504 0.000 2.443 122 C HA 0.495 4.955 4.460 0.000 0.000 0.369 122 C C 0.142 175.038 174.990 -0.157 0.000 1.241 122 C CA -0.772 58.004 59.018 -0.403 0.000 2.413 122 C CB 0.145 27.379 27.740 -0.843 0.000 2.451 122 C HN 0.720 nan 8.230 nan 0.000 0.595 123 L N 4.275 125.514 121.223 0.026 0.000 2.295 123 L HA 0.370 4.710 4.340 0.000 0.000 0.285 123 L C -1.860 175.233 176.870 0.373 0.000 1.035 123 L CA -1.386 53.567 54.840 0.188 0.000 0.806 123 L CB 1.298 43.437 42.059 0.132 0.000 1.214 123 L HN 0.471 nan 8.230 nan 0.000 0.426 124 P HA 0.000 nan 4.420 nan 0.000 0.267 124 P C -1.242 176.229 177.300 0.285 0.000 1.200 124 P CA -0.131 63.143 63.100 0.290 0.000 0.772 124 P CB 0.584 32.393 31.700 0.181 0.000 0.855 125 D N 1.901 122.362 120.400 0.103 0.000 2.487 125 D HA 0.133 4.774 4.640 0.000 0.000 0.262 125 D C 1.006 177.250 176.300 -0.094 0.000 1.130 125 D CA -0.807 53.276 54.000 0.139 0.000 1.038 125 D CB 1.342 42.184 40.800 0.070 0.000 1.142 125 D HN 0.204 nan 8.370 nan 0.000 0.575 126 R N -0.185 120.305 120.500 -0.016 0.000 2.105 126 R HA -0.151 4.189 4.340 0.000 0.000 0.239 126 R C 1.526 177.638 176.300 -0.312 0.000 1.135 126 R CA 1.433 57.392 56.100 -0.234 0.000 0.967 126 R CB -0.027 30.302 30.300 0.049 0.000 0.861 126 R HN 0.497 nan 8.270 nan 0.000 0.442 127 E N -0.102 119.981 120.200 -0.196 0.000 2.076 127 E HA -0.027 4.323 4.350 0.000 0.000 0.190 127 E C 0.419 176.876 176.600 -0.239 0.000 0.979 127 E CA 0.562 56.855 56.400 -0.178 0.000 0.807 127 E CB -0.383 29.245 29.700 -0.120 0.000 0.761 127 E HN 0.141 nan 8.360 nan 0.000 0.454 128 T N 3.000 117.372 114.554 -0.304 0.000 2.765 128 T HA 0.106 4.457 4.350 0.000 0.000 0.284 128 T C 0.794 175.274 174.700 -0.366 0.000 0.946 128 T CA 0.251 62.113 62.100 -0.397 0.000 1.185 128 T CB 0.315 68.778 68.868 -0.674 0.000 0.887 128 T HN 0.076 nan 8.240 nan 0.000 0.532 129 L N 2.908 124.098 121.223 -0.054 0.000 2.208 129 L HA -0.137 4.204 4.340 0.000 0.000 0.478 129 L C 0.650 177.530 176.870 0.016 0.000 0.724 129 L CA 0.912 55.768 54.840 0.027 0.000 2.975 129 L CB -1.156 40.854 42.059 -0.082 0.000 0.837 129 L HN 0.611 nan 8.230 nan 0.000 0.703 130 L N 1.827 122.965 121.223 -0.141 0.000 2.384 130 L HA 0.235 4.575 4.340 0.000 0.000 0.258 130 L C 0.520 177.228 176.870 -0.271 0.000 1.266 130 L CA 0.706 55.386 54.840 -0.266 0.000 1.162 130 L CB -0.134 41.682 42.059 -0.405 0.000 1.375 130 L HN 0.206 nan 8.230 nan 0.000 0.420 131 Q N 1.374 120.993 119.800 -0.302 0.000 2.377 131 Q HA 0.646 4.987 4.340 0.000 0.000 0.271 131 Q C -0.285 175.446 176.000 -0.449 0.000 1.077 131 Q CA -0.996 54.526 55.803 -0.468 0.000 0.820 131 Q CB 2.485 30.766 28.738 -0.762 0.000 1.347 131 Q HN 0.525 nan 8.270 nan 0.000 0.444 132 A N 0.772 123.384 122.820 -0.347 0.000 2.524 132 A HA 0.456 4.776 4.320 0.000 0.000 0.250 132 A C 1.084 178.504 177.584 -0.274 0.000 1.078 132 A CA 1.191 53.072 52.037 -0.259 0.000 0.761 132 A CB -0.657 18.223 19.000 -0.200 0.000 1.012 132 A HN 1.006 nan 8.150 nan 0.000 0.500 133 G N 1.254 109.952 108.800 -0.171 0.000 2.436 133 G HA2 -0.172 3.788 3.960 0.000 0.000 0.204 133 G HA3 -0.172 3.788 3.960 0.000 0.000 0.204 133 G C -0.023 174.920 174.900 0.073 0.000 1.026 133 G CA -0.036 45.017 45.100 -0.079 0.000 0.658 133 G HN 0.686 nan 8.290 nan 0.000 0.499 134 Y N 2.575 122.833 120.300 -0.070 0.000 2.319 134 Y HA 0.583 5.133 4.550 0.000 0.000 0.328 134 Y C 1.141 177.014 175.900 -0.044 0.000 1.133 134 Y CA -1.062 57.002 58.100 -0.061 0.000 1.265 134 Y CB 0.634 39.048 38.460 -0.077 0.000 1.218 134 Y HN 0.100 nan 8.280 nan 0.000 0.508 135 K N 1.790 122.258 120.400 0.113 0.000 2.270 135 K HA 0.475 4.795 4.320 0.000 0.000 0.276 135 K C 0.479 177.058 176.600 -0.035 0.000 1.023 135 K CA -0.258 56.046 56.287 0.028 0.000 0.955 135 K CB 0.784 33.289 32.500 0.007 0.000 0.975 135 K HN 0.895 nan 8.250 nan 0.000 0.471 136 G N 1.356 110.050 108.800 -0.177 0.000 2.552 136 G HA2 0.457 4.417 3.960 0.000 0.000 0.324 136 G HA3 0.457 4.417 3.960 0.000 0.000 0.324 136 G C -1.181 173.333 174.900 -0.643 0.000 1.217 136 G CA -0.654 43.972 45.100 -0.788 0.000 0.989 136 G HN 0.557 nan 8.290 nan 0.000 0.490 137 R N -0.122 120.018 120.500 -0.599 0.000 2.480 137 R HA 0.576 4.916 4.340 0.000 0.000 0.306 137 R C -1.514 174.656 176.300 -0.216 0.000 0.958 137 R CA -0.437 55.515 56.100 -0.246 0.000 0.861 137 R CB 1.875 32.163 30.300 -0.020 0.000 1.171 137 R HN 0.302 nan 8.270 nan 0.000 0.445 138 V N 3.771 123.656 119.914 -0.048 0.000 2.459 138 V HA 0.515 4.635 4.120 0.000 0.000 0.295 138 V C 0.009 176.126 176.094 0.039 0.000 1.029 138 V CA -0.550 61.813 62.300 0.105 0.000 0.874 138 V CB 1.698 33.678 31.823 0.261 0.000 0.985 138 V HN 1.019 nan 8.190 nan 0.000 0.438 139 T N 0.499 115.062 114.554 0.015 0.000 2.887 139 T HA 0.985 5.335 4.350 0.000 0.000 0.292 139 T C -0.157 174.453 174.700 -0.150 0.000 1.087 139 T CA -0.416 61.621 62.100 -0.105 0.000 1.009 139 T CB 2.201 70.955 68.868 -0.189 0.000 1.203 139 T HN 1.578 nan 8.240 nan 0.000 0.518 140 G N -0.871 107.737 108.800 -0.319 0.000 2.347 140 G HA2 0.327 4.288 3.960 0.000 0.000 0.303 140 G HA3 0.327 4.288 3.960 0.000 0.000 0.303 140 G C -1.180 173.561 174.900 -0.264 0.000 1.481 140 G CA -0.839 44.089 45.100 -0.287 0.000 0.914 140 G HN 0.693 nan 8.290 nan 0.000 0.638 141 W N 1.102 122.413 121.300 0.018 0.000 3.123 141 W HA 0.385 5.045 4.660 0.000 0.000 0.383 141 W C 1.159 177.680 176.519 0.003 0.000 1.102 141 W CA -0.060 57.282 57.345 -0.005 0.000 1.865 141 W CB 0.868 30.325 29.460 -0.006 0.000 1.111 141 W HN 0.856 nan 8.180 nan 0.000 0.621 142 G N 1.412 110.323 108.800 0.185 0.000 2.653 142 G HA2 -0.009 3.952 3.960 0.000 0.000 0.265 142 G HA3 -0.009 3.952 3.960 0.000 0.000 0.265 142 G C 0.209 175.157 174.900 0.079 0.000 1.237 142 G CA -0.484 44.699 45.100 0.137 0.000 0.946 142 G HN -0.105 nan 8.290 nan 0.000 0.522 143 N N -0.443 118.302 118.700 0.076 0.000 2.356 143 N HA -0.030 4.711 4.740 0.000 0.000 0.252 143 N C 1.440 176.951 175.510 0.001 0.000 1.241 143 N CA 0.005 53.069 53.050 0.023 0.000 0.861 143 N CB 0.954 39.528 38.487 0.146 0.000 1.075 143 N HN 0.357 nan 8.380 nan 0.000 0.461 144 L N 0.447 121.614 121.223 -0.094 0.000 2.313 144 L HA 0.045 4.385 4.340 0.000 0.000 0.214 144 L C 0.916 177.790 176.870 0.007 0.000 1.119 144 L CA 0.878 55.684 54.840 -0.058 0.000 0.809 144 L CB -0.115 41.870 42.059 -0.123 0.000 0.933 144 L HN 0.459 nan 8.230 nan 0.000 0.449 145 K N -1.017 119.420 120.400 0.061 0.000 2.512 145 K HA 0.142 4.462 4.320 0.000 0.000 0.263 145 K C 0.543 177.299 176.600 0.258 0.000 0.966 145 K CA -0.505 55.877 56.287 0.159 0.000 0.851 145 K CB 2.132 34.761 32.500 0.215 0.000 1.395 145 K HN -0.119 nan 8.250 nan 0.000 0.440 146 E N 0.032 120.353 120.200 0.203 0.000 2.017 146 E HA -0.094 4.256 4.350 0.000 0.000 0.193 146 E C -0.244 176.478 176.600 0.203 0.000 0.997 146 E CA 1.760 58.270 56.400 0.183 0.000 0.804 146 E CB 0.169 29.934 29.700 0.109 0.000 0.757 146 E HN 0.678 nan 8.360 nan 0.000 0.448 147 T N -2.926 111.723 114.554 0.159 0.000 2.901 147 T HA 0.527 4.877 4.350 0.000 0.000 0.293 147 T C -0.618 174.182 174.700 0.166 0.000 1.084 147 T CA -0.525 61.566 62.100 -0.015 0.000 1.008 147 T CB 1.345 70.128 68.868 -0.142 0.000 1.170 147 T HN 0.551 nan 8.240 nan 0.000 0.509 148 W N -0.555 120.758 121.300 0.021 0.000 4.447 148 W HA 0.621 5.281 4.660 0.000 0.000 0.459 148 W C -1.054 175.475 176.519 0.016 0.000 3.345 148 W CA -0.997 56.359 57.345 0.019 0.000 1.140 148 W CB 0.036 29.509 29.460 0.020 0.000 2.114 148 W HN 0.373 nan 8.180 nan 0.000 0.402 149 K N 1.900 122.238 120.400 -0.104 0.000 2.466 149 K HA 0.121 4.441 4.320 0.000 0.000 0.278 149 K C 0.862 177.217 176.600 -0.409 0.000 1.048 149 K CA 0.968 57.144 56.287 -0.185 0.000 1.088 149 K CB 0.609 33.042 32.500 -0.111 0.000 0.884 149 K HN 0.770 nan 8.250 nan 0.000 0.478 150 G N 2.858 111.222 108.800 -0.726 0.000 2.986 150 G HA2 -0.065 3.896 3.960 0.000 0.000 0.213 150 G HA3 -0.065 3.896 3.960 0.000 0.000 0.213 150 G C 0.233 174.716 174.900 -0.696 0.000 1.156 150 G CA 0.080 44.405 45.100 -1.292 0.000 0.763 150 G HN 0.601 nan 8.290 nan 0.000 0.547 151 Q N 0.791 120.362 119.800 -0.382 0.000 2.365 151 Q HA 0.494 4.834 4.340 0.000 0.000 0.269 151 Q C -3.151 172.792 176.000 -0.095 0.000 1.061 151 Q CA -2.624 53.075 55.803 -0.174 0.000 0.816 151 Q CB 2.643 31.336 28.738 -0.076 0.000 1.325 151 Q HN -0.031 nan 8.270 nan 0.000 0.446 152 P HA 0.014 nan 4.420 nan 0.000 0.272 152 P C 0.396 177.706 177.300 0.017 0.000 1.240 152 P CA -0.145 62.949 63.100 -0.011 0.000 0.791 152 P CB 0.849 32.560 31.700 0.019 0.000 0.978 153 S N -0.305 115.392 115.700 -0.005 0.000 2.414 153 S HA 0.085 4.555 4.470 0.000 0.000 0.227 153 S C 0.977 175.573 174.600 -0.007 0.000 1.022 153 S CA 0.343 58.536 58.200 -0.011 0.000 0.958 153 S CB -0.189 62.997 63.200 -0.024 0.000 0.797 153 S HN 0.332 nan 8.310 nan 0.000 0.493 154 V N 1.070 120.976 119.914 -0.012 0.000 3.040 154 V HA 0.458 4.578 4.120 0.000 0.000 0.312 154 V C -0.653 175.413 176.094 -0.047 0.000 1.115 154 V CA -1.292 60.937 62.300 -0.118 0.000 0.998 154 V CB 2.066 33.699 31.823 -0.318 0.000 1.042 154 V HN 0.421 nan 8.190 nan 0.000 0.433 155 L N 3.854 124.962 121.223 -0.193 0.000 2.640 155 L HA 0.066 4.407 4.340 0.000 0.000 0.280 155 L C 0.161 176.831 176.870 -0.334 0.000 1.229 155 L CA 1.070 55.547 54.840 -0.605 0.000 0.919 155 L CB 0.150 41.850 42.059 -0.598 0.000 1.168 155 L HN 0.606 nan 8.230 nan 0.000 0.496 156 Q N 4.011 123.620 119.800 -0.319 0.000 2.226 156 Q HA 0.581 4.921 4.340 0.000 0.000 0.256 156 Q C -1.014 174.896 176.000 -0.150 0.000 0.962 156 Q CA -0.672 55.032 55.803 -0.165 0.000 0.887 156 Q CB 2.141 30.817 28.738 -0.103 0.000 1.282 156 Q HN 0.487 nan 8.270 nan 0.000 0.449 157 V N 1.049 120.912 119.914 -0.085 0.000 2.540 157 V HA 0.595 4.715 4.120 0.000 0.000 0.302 157 V C -0.547 175.542 176.094 -0.008 0.000 1.035 157 V CA -0.842 61.424 62.300 -0.057 0.000 0.873 157 V CB 2.048 33.839 31.823 -0.052 0.000 0.992 157 V HN 0.502 nan 8.190 nan 0.000 0.428 158 V N 4.196 124.119 119.914 0.016 0.000 2.686 158 V HA 0.587 4.708 4.120 0.000 0.000 0.306 158 V C -0.965 175.162 176.094 0.055 0.000 1.065 158 V CA -0.576 61.759 62.300 0.057 0.000 0.894 158 V CB 2.397 34.273 31.823 0.089 0.000 1.004 158 V HN 0.954 nan 8.190 nan 0.000 0.424 159 N N 6.388 125.131 118.700 0.071 0.000 2.434 159 N HA 0.716 5.456 4.740 0.000 0.000 0.272 159 N C -0.983 174.582 175.510 0.091 0.000 1.040 159 N CA -0.189 52.891 53.050 0.050 0.000 0.956 159 N CB 1.339 39.868 38.487 0.070 0.000 1.108 159 N HN 0.620 nan 8.380 nan 0.000 0.481 160 L N -0.091 121.134 121.223 0.004 0.000 2.466 160 L HA 0.756 5.096 4.340 0.000 0.000 0.258 160 L C -2.907 173.894 176.870 -0.116 0.000 0.973 160 L CA -2.031 52.736 54.840 -0.120 0.000 0.826 160 L CB 1.764 43.791 42.059 -0.055 0.000 1.372 160 L HN 0.258 nan 8.230 nan 0.000 0.409 161 P HA 0.477 nan 4.420 nan 0.000 0.281 161 P C -0.739 176.523 177.300 -0.063 0.000 1.264 161 P CA -0.265 62.755 63.100 -0.133 0.000 0.824 161 P CB 1.180 32.757 31.700 -0.204 0.000 1.092 162 I N 0.832 121.384 120.570 -0.030 0.000 2.342 162 I HA 0.185 4.355 4.170 0.000 0.000 0.291 162 I C 0.413 176.433 176.117 -0.161 0.000 1.010 162 I CA -0.779 60.466 61.300 -0.091 0.000 1.308 162 I CB 1.124 39.040 38.000 -0.141 0.000 1.400 162 I HN -0.017 nan 8.210 nan 0.000 0.488 163 V N 6.074 125.860 119.914 -0.213 0.000 2.743 163 V HA 0.132 4.252 4.120 0.000 0.000 0.301 163 V C 0.367 176.320 176.094 -0.235 0.000 1.057 163 V CA -0.838 61.287 62.300 -0.292 0.000 1.006 163 V CB 1.393 32.879 31.823 -0.563 0.000 1.024 163 V HN 0.713 nan 8.190 nan 0.000 0.473 164 E N 4.934 125.010 120.200 -0.206 0.000 2.384 164 E HA 0.117 4.467 4.350 0.000 0.000 0.266 164 E C 0.756 177.285 176.600 -0.118 0.000 1.012 164 E CA -0.411 55.902 56.400 -0.145 0.000 0.901 164 E CB 0.658 30.288 29.700 -0.117 0.000 0.967 164 E HN 0.441 nan 8.360 nan 0.000 0.435 165 R N 1.946 122.409 120.500 -0.061 0.000 2.159 165 R HA -0.195 4.145 4.340 0.000 0.000 0.249 165 R C -0.693 175.612 176.300 0.009 0.000 1.136 165 R CA 2.269 58.369 56.100 0.001 0.000 0.951 165 R CB -1.775 28.543 30.300 0.031 0.000 0.876 165 R HN 0.487 nan 8.270 nan 0.000 0.440 166 P HA -0.072 nan 4.420 nan 0.000 0.216 166 P C 1.681 178.983 177.300 0.005 0.000 1.153 166 P CA 0.965 64.070 63.100 0.007 0.000 0.848 166 P CB -0.091 31.607 31.700 -0.005 0.000 0.787 167 V N -0.698 119.188 119.914 -0.047 0.000 2.427 167 V HA -0.238 3.882 4.120 0.000 0.000 0.248 167 V C 2.583 178.634 176.094 -0.071 0.000 1.051 167 V CA 1.774 64.030 62.300 -0.074 0.000 1.048 167 V CB -1.405 30.312 31.823 -0.178 0.000 0.666 167 V HN 0.185 nan 8.190 nan 0.000 0.456 168 c N -0.425 118.116 118.600 -0.098 0.000 2.429 168 c HA -0.157 4.413 4.570 0.000 0.000 0.277 168 c C 2.754 176.991 174.090 0.245 0.000 1.262 168 c CA 1.195 57.541 56.329 0.029 0.000 1.733 168 c CB -0.861 41.686 42.510 0.062 0.000 2.010 168 c HN 0.537 nan 8.230 nan 0.000 0.483 169 K N 0.849 121.351 120.400 0.170 0.000 2.147 169 K HA -0.167 4.153 4.320 0.000 0.000 0.205 169 K C 0.978 177.666 176.600 0.146 0.000 1.049 169 K CA 1.864 58.252 56.287 0.169 0.000 0.936 169 K CB -0.167 32.400 32.500 0.111 0.000 0.722 169 K HN 0.692 nan 8.250 nan 0.000 0.446 170 D N -1.018 119.458 120.400 0.126 0.000 2.358 170 D HA -0.046 4.594 4.640 0.000 0.000 0.224 170 D C 0.996 177.389 176.300 0.155 0.000 1.123 170 D CA 0.081 54.151 54.000 0.117 0.000 0.833 170 D CB 0.561 41.410 40.800 0.081 0.000 0.946 170 D HN 0.063 nan 8.370 nan 0.000 0.505 171 S N -2.048 113.786 115.700 0.223 0.000 2.503 171 S HA 0.113 4.583 4.470 0.000 0.000 0.215 171 S C 0.864 175.606 174.600 0.237 0.000 1.003 171 S CA -0.024 58.340 58.200 0.273 0.000 0.910 171 S CB 0.075 63.547 63.200 0.454 0.000 0.790 171 S HN 0.192 nan 8.310 nan 0.000 0.514 172 T N 0.243 114.936 114.554 0.232 0.000 2.901 172 T HA 0.535 4.886 4.350 0.000 0.000 0.293 172 T C -0.228 174.547 174.700 0.126 0.000 1.084 172 T CA -0.824 61.394 62.100 0.197 0.000 1.008 172 T CB 1.759 70.781 68.868 0.257 0.000 1.170 172 T HN 0.153 nan 8.240 nan 0.000 0.509 173 R N 1.334 121.887 120.500 0.088 0.000 2.432 173 R HA 0.397 4.737 4.340 0.000 0.000 0.260 173 R C 0.114 176.418 176.300 0.007 0.000 0.935 173 R CA -0.082 56.044 56.100 0.044 0.000 1.080 173 R CB 0.194 30.510 30.300 0.027 0.000 1.155 173 R HN 0.509 nan 8.270 nan 0.000 0.531 174 I N 0.964 121.537 120.570 0.005 0.000 2.532 174 I HA 0.137 4.307 4.170 0.000 0.000 0.292 174 I C 0.829 176.901 176.117 -0.076 0.000 1.014 174 I CA -0.581 60.662 61.300 -0.094 0.000 1.340 174 I CB 0.996 38.872 38.000 -0.206 0.000 1.422 174 I HN -0.144 nan 8.210 nan 0.000 0.528 175 R N 5.463 125.889 120.500 -0.123 0.000 2.605 175 R HA 0.159 4.499 4.340 0.000 0.000 0.271 175 R C -0.621 175.648 176.300 -0.051 0.000 1.418 175 R CA -0.609 55.445 56.100 -0.077 0.000 1.102 175 R CB -0.195 30.049 30.300 -0.093 0.000 1.131 175 R HN 0.375 nan 8.270 nan 0.000 0.554 176 I N 3.034 123.611 120.570 0.012 0.000 2.668 176 I HA -0.034 4.136 4.170 0.000 0.000 0.285 176 I C 0.901 177.066 176.117 0.079 0.000 1.168 176 I CA 0.756 62.103 61.300 0.078 0.000 1.424 176 I CB 0.785 38.880 38.000 0.158 0.000 1.377 176 I HN 0.396 nan 8.210 nan 0.000 0.560 177 T N 5.259 119.873 114.554 0.100 0.000 2.932 177 T HA 0.248 4.598 4.350 0.000 0.000 0.289 177 T C 0.534 175.304 174.700 0.116 0.000 1.039 177 T CA -0.396 61.749 62.100 0.075 0.000 1.024 177 T CB 1.347 70.238 68.868 0.038 0.000 1.090 177 T HN 0.407 nan 8.240 nan 0.000 0.496 178 D N 1.052 121.497 120.400 0.074 0.000 2.378 178 D HA 0.013 4.654 4.640 0.000 0.000 0.227 178 D C 0.862 177.193 176.300 0.052 0.000 1.012 178 D CA 0.403 54.447 54.000 0.073 0.000 0.905 178 D CB 0.034 40.849 40.800 0.024 0.000 0.895 178 D HN 0.281 nan 8.370 nan 0.000 0.532 179 N N 0.123 118.870 118.700 0.078 0.000 2.295 179 N HA 0.137 4.877 4.740 0.000 0.000 0.221 179 N C -0.109 175.560 175.510 0.264 0.000 1.129 179 N CA 0.161 53.279 53.050 0.115 0.000 0.836 179 N CB 0.471 38.981 38.487 0.039 0.000 1.040 179 N HN 0.243 nan 8.380 nan 0.000 0.494 180 M N 0.211 120.011 119.600 0.334 0.000 2.572 180 M HA 0.484 4.964 4.480 0.000 0.000 0.299 180 M C -1.082 175.499 176.300 0.469 0.000 1.205 180 M CA -1.062 54.467 55.300 0.383 0.000 0.876 180 M CB 2.363 35.227 32.600 0.439 0.000 1.728 180 M HN -0.029 nan 8.290 nan 0.000 0.458 181 F N -0.147 119.918 119.950 0.192 0.000 2.611 181 F HA 0.923 5.450 4.527 0.000 0.000 0.324 181 F C -0.656 175.034 175.800 -0.184 0.000 1.061 181 F CA -1.477 56.527 58.000 0.005 0.000 0.954 181 F CB 0.764 39.662 39.000 -0.171 0.000 1.301 181 F HN 0.777 nan 8.300 nan 0.000 0.482 182 c N 1.327 119.773 118.600 -0.258 0.000 2.562 182 c HA 1.017 5.587 4.570 0.000 0.000 0.332 182 c C -0.450 173.464 174.090 -0.294 0.000 1.201 182 c CA -0.240 55.663 56.329 -0.710 0.000 1.803 182 c CB 0.660 42.285 42.510 -1.475 0.000 2.328 182 c HN 1.463 nan 8.230 nan 0.000 0.500 183 A N 1.481 124.188 122.820 -0.187 0.000 2.459 183 A HA 0.712 5.032 4.320 0.000 0.000 0.296 183 A C -1.496 176.149 177.584 0.102 0.000 1.039 183 A CA -0.427 51.573 52.037 -0.061 0.000 0.698 183 A CB 0.574 19.479 19.000 -0.158 0.000 1.261 183 A HN 0.885 nan 8.150 nan 0.000 0.405 184 Y N 1.120 121.532 120.300 0.187 0.000 2.301 184 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 184 Y C 1.373 177.397 175.900 0.207 0.000 1.242 184 Y CA 0.005 58.205 58.100 0.166 0.000 1.323 184 Y CB 1.213 39.730 38.460 0.094 0.000 1.266 184 Y HN 0.761 nan 8.280 nan 0.000 0.527 185 K N 0.935 121.558 120.400 0.372 0.000 2.432 185 K HA -0.001 4.319 4.320 0.000 0.000 0.196 185 K C -0.167 176.538 176.600 0.175 0.000 1.038 185 K CA 0.371 56.833 56.287 0.291 0.000 0.986 185 K CB -0.164 32.467 32.500 0.220 0.000 0.782 185 K HN 0.504 nan 8.250 nan 0.000 0.485 186 K N 0.706 120.937 120.400 -0.282 0.000 4.127 186 K HA -0.282 4.038 4.320 0.000 0.000 0.554 186 K C -0.372 176.008 176.600 -0.367 0.000 2.533 186 K CA 1.141 57.130 56.287 -0.497 0.000 1.971 186 K CB -0.065 31.779 32.500 -1.094 0.000 1.601 186 K HN 0.190 nan 8.250 nan 0.000 0.443 187 R N -0.208 120.183 120.500 -0.182 0.000 2.960 187 R HA 0.802 5.142 4.340 0.000 0.000 0.249 187 R C -0.092 176.300 176.300 0.152 0.000 1.192 187 R CA -0.677 55.446 56.100 0.038 0.000 1.035 187 R CB 2.101 32.417 30.300 0.027 0.000 1.234 187 R HN 0.822 nan 8.270 nan 0.000 0.493 188 G N 0.448 109.353 108.800 0.176 0.000 2.337 188 G HA2 0.286 4.246 3.960 0.000 0.000 0.310 188 G HA3 0.286 4.246 3.960 0.000 0.000 0.310 188 G C -2.058 172.936 174.900 0.158 0.000 1.534 188 G CA -0.576 44.624 45.100 0.167 0.000 0.982 188 G HN 0.536 nan 8.290 nan 0.000 0.672 189 D N -1.090 119.389 120.400 0.131 0.000 2.738 189 D HA 0.776 5.416 4.640 0.000 0.000 0.308 189 D C -0.055 176.317 176.300 0.120 0.000 1.311 189 D CA 0.610 54.687 54.000 0.127 0.000 0.799 189 D CB 1.573 42.423 40.800 0.085 0.000 1.332 189 D HN 1.165 nan 8.370 nan 0.000 0.441 190 A N -0.328 122.557 122.820 0.109 0.000 2.288 190 A HA 0.823 5.143 4.320 0.000 0.000 0.328 190 A C -0.318 177.305 177.584 0.065 0.000 1.123 190 A CA -0.280 51.808 52.037 0.085 0.000 0.861 190 A CB 1.163 20.204 19.000 0.068 0.000 1.272 190 A HN 0.638 nan 8.150 nan 0.000 0.490 191 c N -0.954 117.693 118.600 0.077 0.000 3.275 191 c HA 0.593 5.163 4.570 0.000 0.000 0.373 191 c C -0.440 173.718 174.090 0.113 0.000 1.934 191 c CA -0.430 55.955 56.329 0.093 0.000 1.228 191 c CB 0.892 43.463 42.510 0.102 0.000 2.317 191 c HN 0.989 nan 8.230 nan 0.000 0.437 192 E N -0.083 120.197 120.200 0.132 0.000 2.338 192 E HA 0.415 4.765 4.350 0.000 0.000 0.272 192 E C 0.838 177.527 176.600 0.149 0.000 1.029 192 E CA 1.123 57.612 56.400 0.147 0.000 0.872 192 E CB 0.607 30.398 29.700 0.151 0.000 1.015 192 E HN 1.394 nan 8.360 nan 0.000 0.417 193 G N 4.482 113.377 108.800 0.158 0.000 2.175 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 193 G C 0.553 175.552 174.900 0.165 0.000 0.982 193 G CA 0.294 45.487 45.100 0.155 0.000 0.641 193 G HN 0.670 nan 8.290 nan 0.000 0.527 194 D N 0.694 121.183 120.400 0.147 0.000 2.354 194 D HA 0.196 4.836 4.640 0.000 0.000 0.209 194 D C 1.423 177.803 176.300 0.134 0.000 1.015 194 D CA 0.606 54.686 54.000 0.132 0.000 0.867 194 D CB 0.159 41.021 40.800 0.102 0.000 0.933 194 D HN 0.347 nan 8.370 nan 0.000 0.520 195 S N -0.696 115.091 115.700 0.146 0.000 2.558 195 S HA 0.271 4.741 4.470 0.000 0.000 0.287 195 S C 1.569 176.235 174.600 0.109 0.000 1.321 195 S CA 0.914 59.202 58.200 0.147 0.000 1.048 195 S CB 0.944 64.249 63.200 0.176 0.000 0.844 195 S HN 0.475 nan 8.310 nan 0.000 0.512 196 G N 2.059 110.928 108.800 0.115 0.000 2.284 196 G HA2 -0.218 3.743 3.960 0.000 0.000 0.247 196 G HA3 -0.218 3.743 3.960 0.000 0.000 0.247 196 G C 0.484 175.482 174.900 0.162 0.000 1.012 196 G CA 0.054 45.224 45.100 0.116 0.000 0.618 196 G HN 1.208 nan 8.290 nan 0.000 0.521 197 G N 1.388 110.288 108.800 0.166 0.000 2.484 197 G HA2 0.453 4.413 3.960 0.000 0.000 0.235 197 G HA3 0.453 4.413 3.960 0.000 0.000 0.235 197 G C -2.058 172.978 174.900 0.227 0.000 1.282 197 G CA 0.222 45.429 45.100 0.178 0.000 0.857 197 G HN 0.396 nan 8.290 nan 0.000 0.571 198 P HA 0.238 nan 4.420 nan 0.000 0.285 198 P C -0.919 176.581 177.300 0.334 0.000 1.259 198 P CA -0.578 62.689 63.100 0.278 0.000 0.794 198 P CB 0.991 32.842 31.700 0.252 0.000 0.940 199 F N 5.275 125.351 119.950 0.209 0.000 2.350 199 F HA 0.379 4.906 4.527 0.000 0.000 0.365 199 F C -0.229 175.671 175.800 0.165 0.000 1.122 199 F CA -0.529 57.565 58.000 0.156 0.000 1.139 199 F CB 0.382 39.395 39.000 0.022 0.000 1.220 199 F HN 0.129 nan 8.300 nan 0.000 0.499 200 V N 4.568 124.483 119.914 0.002 0.000 2.881 200 V HA 0.676 4.796 4.120 0.000 0.000 0.316 200 V C -0.490 175.638 176.094 0.056 0.000 1.070 200 V CA -0.999 61.370 62.300 0.114 0.000 0.976 200 V CB 1.989 33.916 31.823 0.174 0.000 1.038 200 V HN 0.790 nan 8.190 nan 0.000 0.446 201 M N 2.345 122.056 119.600 0.186 0.000 2.602 201 M HA 0.574 5.054 4.480 0.000 0.000 0.312 201 M C -0.741 175.594 176.300 0.057 0.000 1.181 201 M CA -0.631 54.733 55.300 0.105 0.000 0.910 201 M CB 2.607 35.225 32.600 0.031 0.000 1.723 201 M HN 0.759 nan 8.290 nan 0.000 0.459 202 K N 0.801 121.006 120.400 -0.325 0.000 2.265 202 K HA 0.400 4.720 4.320 0.000 0.000 0.267 202 K C -0.030 176.345 176.600 -0.376 0.000 0.994 202 K CA -0.204 55.650 56.287 -0.722 0.000 0.860 202 K CB 1.808 33.467 32.500 -1.402 0.000 1.099 202 K HN 0.763 nan 8.250 nan 0.000 0.448 203 S N 3.407 118.982 115.700 -0.210 0.000 2.215 203 S HA -0.098 4.372 4.470 0.000 0.000 0.153 203 S C 0.802 175.294 174.600 -0.179 0.000 1.352 203 S CA 1.141 59.253 58.200 -0.148 0.000 2.310 203 S CB -0.410 62.774 63.200 -0.027 0.000 0.348 203 S HN 1.041 nan 8.310 nan 0.000 0.354 204 N N 1.149 119.829 118.700 -0.032 0.000 2.539 204 N HA -0.437 4.303 4.740 0.000 0.000 0.239 204 N C 0.424 175.922 175.510 -0.020 0.000 1.250 204 N CA 1.339 54.385 53.050 -0.005 0.000 0.833 204 N CB -1.903 36.607 38.487 0.038 0.000 1.216 204 N HN 0.823 nan 8.380 nan 0.000 0.588 205 N N -0.751 117.908 118.700 -0.067 0.000 2.828 205 N HA -0.203 4.538 4.740 0.000 0.000 0.248 205 N C -0.830 174.589 175.510 -0.152 0.000 1.044 205 N CA 0.872 53.852 53.050 -0.117 0.000 0.851 205 N CB -0.414 38.035 38.487 -0.063 0.000 1.136 205 N HN 0.540 nan 8.380 nan 0.000 0.572 206 R N -0.567 119.864 120.500 -0.116 0.000 2.643 206 R HA 0.357 4.698 4.340 0.000 0.000 0.272 206 R C -0.777 175.396 176.300 -0.211 0.000 0.995 206 R CA -0.399 55.642 56.100 -0.099 0.000 1.032 206 R CB 0.585 30.839 30.300 -0.077 0.000 1.126 206 R HN 0.084 nan 8.270 nan 0.000 0.505 207 W N 1.264 122.439 121.300 -0.209 0.000 2.390 207 W HA 0.313 4.973 4.660 0.000 0.000 0.312 207 W C -0.643 175.510 176.519 -0.610 0.000 1.123 207 W CA -0.199 56.970 57.345 -0.294 0.000 1.202 207 W CB 0.561 29.829 29.460 -0.321 0.000 1.251 207 W HN 0.368 nan 8.180 nan 0.000 0.511 208 Y N 1.375 121.687 120.300 0.020 0.000 2.364 208 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 208 Y C 0.277 176.178 175.900 0.002 0.000 0.975 208 Y CA -1.345 56.738 58.100 -0.028 0.000 1.089 208 Y CB 1.713 40.169 38.460 -0.007 0.000 1.192 208 Y HN 0.328 nan 8.280 nan 0.000 0.454 209 Q N 3.175 123.017 119.800 0.071 0.000 2.324 209 Q HA 0.137 4.478 4.340 0.000 0.000 0.257 209 Q C 0.172 176.329 176.000 0.261 0.000 1.080 209 Q CA -0.127 55.757 55.803 0.135 0.000 0.907 209 Q CB 0.648 29.428 28.738 0.069 0.000 1.274 209 Q HN 0.858 nan 8.270 nan 0.000 0.434 210 M N 2.008 121.810 119.600 0.337 0.000 2.435 210 M HA 0.251 4.731 4.480 0.000 0.000 0.265 210 M C 0.496 177.078 176.300 0.470 0.000 1.104 210 M CA 0.761 56.271 55.300 0.351 0.000 1.140 210 M CB 0.866 33.639 32.600 0.290 0.000 1.372 210 M HN 0.598 nan 8.290 nan 0.000 0.456 211 G N -1.070 108.035 108.800 0.507 0.000 2.727 211 G HA2 0.686 4.647 3.960 0.000 0.000 0.289 211 G HA3 0.686 4.647 3.960 0.000 0.000 0.289 211 G C -1.589 173.504 174.900 0.322 0.000 1.418 211 G CA -0.672 44.617 45.100 0.316 0.000 0.818 211 G HN 0.054 nan 8.290 nan 0.000 0.486 212 I N 0.741 121.463 120.570 0.253 0.000 2.499 212 I HA 0.248 4.419 4.170 0.000 0.000 0.288 212 I C -0.165 176.054 176.117 0.170 0.000 1.048 212 I CA -0.998 60.446 61.300 0.240 0.000 1.062 212 I CB 2.282 40.400 38.000 0.196 0.000 1.238 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 5.226 125.231 119.914 0.151 0.000 2.458 213 V HA -0.032 4.088 4.120 0.000 0.000 0.287 213 V C 0.880 176.967 176.094 -0.012 0.000 1.009 213 V CA 0.734 62.969 62.300 -0.108 0.000 1.091 213 V CB 0.622 32.450 31.823 0.010 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.471 121.094 115.700 -0.127 0.000 3.036 214 S HA 0.363 4.833 4.470 0.000 0.000 0.194 214 S C 0.124 174.820 174.600 0.160 0.000 0.797 214 S CA 0.018 58.300 58.200 0.137 0.000 0.822 214 S CB 0.527 63.841 63.200 0.191 0.000 0.810 214 S HN 0.865 nan 8.310 nan 0.000 0.629 215 W N 0.136 121.387 121.300 -0.081 0.000 3.018 215 W HA 0.679 5.339 4.660 0.000 0.000 0.382 215 W C -0.395 176.133 176.519 0.016 0.000 1.161 215 W CA -0.485 56.816 57.345 -0.074 0.000 1.144 215 W CB 0.382 29.776 29.460 -0.110 0.000 1.499 215 W HN 0.691 nan 8.180 nan 0.000 0.596 216 G N 0.357 109.331 108.800 0.290 0.000 2.338 216 G HA2 0.393 4.353 3.960 0.000 0.000 0.295 216 G HA3 0.393 4.353 3.960 0.000 0.000 0.295 216 G C -2.049 173.015 174.900 0.273 0.000 1.461 216 G CA -0.931 44.230 45.100 0.101 0.000 0.817 216 G HN 0.477 nan 8.290 nan 0.000 0.556 220 c N 0.918 119.557 118.600 0.065 0.000 3.392 220 c HA 0.834 5.404 4.570 0.000 0.000 0.217 220 c C -0.068 174.052 174.090 0.050 0.000 1.222 220 c CA -0.582 55.784 56.329 0.062 0.000 1.200 220 c CB -1.125 41.435 42.510 0.085 0.000 1.818 220 c HN 0.701 nan 8.230 nan 0.000 0.586 221 R N 0.499 120.995 120.500 -0.008 0.000 4.162 221 R HA 0.083 4.423 4.340 0.000 0.000 0.260 221 R C -2.178 174.082 176.300 -0.068 0.000 0.964 221 R CA -0.623 55.463 56.100 -0.023 0.000 1.072 221 R CB 0.410 30.702 30.300 -0.014 0.000 1.259 221 R HN 0.370 nan 8.270 nan 0.000 0.593 222 D N 0.803 121.174 120.400 -0.047 0.000 2.351 222 D HA 0.246 4.887 4.640 0.000 0.000 0.251 222 D C 1.210 177.453 176.300 -0.094 0.000 1.137 222 D CA 1.526 55.490 54.000 -0.061 0.000 0.879 222 D CB 1.333 42.122 40.800 -0.019 0.000 1.181 222 D HN 0.790 nan 8.370 nan 0.000 0.448 223 G N 1.666 110.368 108.800 -0.164 0.000 2.160 223 G HA2 -0.288 3.673 3.960 0.000 0.000 0.251 223 G HA3 -0.288 3.673 3.960 0.000 0.000 0.251 223 G C 0.297 175.016 174.900 -0.300 0.000 1.008 223 G CA 0.337 45.339 45.100 -0.163 0.000 0.724 223 G HN 0.413 nan 8.290 nan 0.000 0.514 224 K N -0.512 119.572 120.400 -0.526 0.000 2.397 224 K HA 0.738 5.058 4.320 0.000 0.000 0.253 224 K C -0.748 175.429 176.600 -0.705 0.000 0.932 224 K CA -0.768 55.272 56.287 -0.411 0.000 0.795 224 K CB 1.060 33.477 32.500 -0.138 0.000 1.159 224 K HN 0.173 nan 8.250 nan 0.000 0.424 225 Y N -0.249 120.043 120.300 -0.013 0.000 2.509 225 Y HA 0.607 5.157 4.550 0.000 0.000 0.341 225 Y C 0.979 176.748 175.900 -0.218 0.000 1.038 225 Y CA -1.207 56.813 58.100 -0.134 0.000 1.089 225 Y CB 2.004 40.306 38.460 -0.264 0.000 1.241 225 Y HN 0.652 nan 8.280 nan 0.000 0.468 226 G N 1.148 109.895 108.800 -0.087 0.000 2.415 226 G HA2 0.469 4.429 3.960 0.000 0.000 0.269 226 G HA3 0.469 4.429 3.960 0.000 0.000 0.269 226 G C -1.472 173.156 174.900 -0.453 0.000 1.209 226 G CA -0.212 44.772 45.100 -0.194 0.000 0.835 226 G HN 0.344 nan 8.290 nan 0.000 0.534 227 F N 0.474 119.996 119.950 -0.714 0.000 2.450 227 F HA 0.567 5.094 4.527 0.000 0.000 0.332 227 F C -0.396 174.956 175.800 -0.747 0.000 1.093 227 F CA -0.396 57.173 58.000 -0.718 0.000 1.003 227 F CB 2.017 40.289 39.000 -1.213 0.000 1.151 227 F HN 0.326 nan 8.300 nan 0.000 0.474 228 Y N -0.296 119.740 120.300 -0.439 0.000 2.536 228 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 228 Y C 0.051 175.756 175.900 -0.325 0.000 1.000 228 Y CA -1.545 56.248 58.100 -0.511 0.000 1.051 228 Y CB 1.655 39.446 38.460 -1.114 0.000 1.259 228 Y HN 0.349 nan 8.280 nan 0.000 0.468 229 T N 2.281 116.851 114.554 0.027 0.000 2.739 229 T HA 0.005 4.355 4.350 0.000 0.000 0.298 229 T C -0.243 174.595 174.700 0.230 0.000 0.929 229 T CA -0.317 61.876 62.100 0.155 0.000 1.014 229 T CB -0.511 68.461 68.868 0.173 0.000 0.914 229 T HN 0.449 nan 8.240 nan 0.000 0.509 230 H N 4.834 124.029 119.070 0.209 0.000 3.412 230 H HA 0.063 4.619 4.556 0.000 0.000 0.240 230 H C 1.069 176.571 175.328 0.292 0.000 1.213 230 H CA -0.680 55.587 56.048 0.364 0.000 1.497 230 H CB -0.388 29.589 29.762 0.360 0.000 1.619 230 H HN 0.379 nan 8.280 nan 0.000 0.508 231 V N 5.749 125.971 119.914 0.513 0.000 2.453 231 V HA -0.291 3.829 4.120 0.000 0.000 0.252 231 V C 2.163 178.511 176.094 0.423 0.000 1.068 231 V CA 1.928 64.472 62.300 0.407 0.000 1.070 231 V CB -0.935 31.094 31.823 0.343 0.000 0.664 231 V HN 0.605 nan 8.190 nan 0.000 0.461 232 F N 1.010 121.246 119.950 0.477 0.000 2.206 232 F HA -0.035 4.492 4.527 0.000 0.000 0.298 232 F C 2.415 178.329 175.800 0.191 0.000 1.090 232 F CA 1.354 59.543 58.000 0.314 0.000 1.323 232 F CB -0.167 39.028 39.000 0.325 0.000 1.028 232 F HN -0.049 nan 8.300 nan 0.000 0.492 233 R N -0.012 120.517 120.500 0.048 0.000 2.280 233 R HA 0.051 4.391 4.340 0.000 0.000 0.207 233 R C 1.366 177.615 176.300 -0.085 0.000 1.043 233 R CA 0.739 56.725 56.100 -0.189 0.000 1.006 233 R CB -0.175 29.962 30.300 -0.271 0.000 0.885 233 R HN 0.356 nan 8.270 nan 0.000 0.467 234 L N -0.100 121.150 121.223 0.046 0.000 2.667 234 L HA 0.136 4.476 4.340 0.000 0.000 0.232 234 L C 1.974 178.966 176.870 0.203 0.000 1.138 234 L CA 0.037 54.970 54.840 0.155 0.000 0.921 234 L CB 0.091 42.277 42.059 0.212 0.000 1.180 234 L HN -0.004 nan 8.230 nan 0.000 0.487 235 K N 0.657 121.071 120.400 0.022 0.000 2.097 235 K HA -0.130 4.190 4.320 0.000 0.000 0.205 235 K C 1.927 178.507 176.600 -0.033 0.000 1.050 235 K CA 0.928 57.206 56.287 -0.014 0.000 0.938 235 K CB 0.269 32.696 32.500 -0.122 0.000 0.718 235 K HN 0.104 nan 8.250 nan 0.000 0.442 236 K N -0.114 120.263 120.400 -0.039 0.000 2.152 236 K HA -0.201 4.120 4.320 0.000 0.000 0.206 236 K C 1.740 178.353 176.600 0.022 0.000 1.048 236 K CA 1.257 57.534 56.287 -0.016 0.000 0.933 236 K CB -0.327 32.175 32.500 0.003 0.000 0.721 236 K HN 0.363 nan 8.250 nan 0.000 0.447 237 W N 1.655 122.938 121.300 -0.030 0.000 2.381 237 W HA -0.064 4.597 4.660 0.000 0.000 0.301 237 W C 1.662 178.128 176.519 -0.087 0.000 1.205 237 W CA 0.919 58.244 57.345 -0.035 0.000 1.285 237 W CB -0.357 29.145 29.460 0.071 0.000 1.133 237 W HN -0.100 nan 8.180 nan 0.000 0.521 238 I N 0.634 121.039 120.570 -0.275 0.000 2.493 238 I HA -0.300 3.870 4.170 0.000 0.000 0.254 238 I C 2.572 178.384 176.117 -0.508 0.000 1.160 238 I CA 1.610 62.600 61.300 -0.518 0.000 1.445 238 I CB -0.597 37.298 38.000 -0.176 0.000 1.086 238 I HN 0.174 nan 8.210 nan 0.000 0.433 239 Q N 1.442 121.049 119.800 -0.322 0.000 2.046 239 Q HA -0.245 4.095 4.340 0.000 0.000 0.200 239 Q C 2.322 178.130 176.000 -0.321 0.000 0.975 239 Q CA 1.501 57.140 55.803 -0.273 0.000 0.836 239 Q CB -0.001 28.654 28.738 -0.139 0.000 0.896 239 Q HN 0.288 nan 8.270 nan 0.000 0.428 240 K N -0.003 120.207 120.400 -0.317 0.000 2.103 240 K HA -0.147 4.173 4.320 0.000 0.000 0.207 240 K C 1.881 178.243 176.600 -0.397 0.000 1.048 240 K CA 1.623 57.741 56.287 -0.281 0.000 0.930 240 K CB -0.054 32.310 32.500 -0.228 0.000 0.716 240 K HN 0.319 nan 8.250 nan 0.000 0.444 241 V N -0.899 118.623 119.914 -0.654 0.000 3.565 241 V HA 0.058 4.178 4.120 0.000 0.000 0.260 241 V C 1.664 177.229 176.094 -0.882 0.000 1.231 241 V CA 0.402 62.243 62.300 -0.764 0.000 1.100 241 V CB -0.033 31.180 31.823 -1.017 0.000 0.807 241 V HN 0.190 nan 8.190 nan 0.000 0.454 242 I N 0.442 120.441 120.570 -0.950 0.000 2.406 242 I HA 0.031 4.201 4.170 0.000 0.000 0.249 242 I C 1.402 177.186 176.117 -0.556 0.000 1.122 242 I CA 1.373 62.014 61.300 -1.099 0.000 1.431 242 I CB -0.324 37.012 38.000 -1.106 0.000 1.087 242 I HN 0.422 nan 8.210 nan 0.000 0.424 243 D N 1.224 121.382 120.400 -0.403 0.000 2.708 243 D HA -0.271 4.369 4.640 0.000 0.000 0.236 243 D C 1.289 177.471 176.300 -0.197 0.000 1.146 243 D CA 0.737 54.604 54.000 -0.222 0.000 0.662 243 D CB -0.786 39.919 40.800 -0.158 0.000 1.059 243 D HN 0.458 nan 8.370 nan 0.000 0.428 244 Q N -1.039 118.561 119.800 -0.334 0.000 2.173 244 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 244 Q C 0.857 176.545 176.000 -0.520 0.000 0.989 244 Q CA 1.307 56.796 55.803 -0.522 0.000 0.872 244 Q CB -0.069 28.172 28.738 -0.829 0.000 0.909 244 Q HN 0.499 nan 8.270 nan 0.000 0.420 245 F N 0.018 119.939 119.950 -0.048 0.000 2.894 245 F HA 0.410 4.937 4.527 0.000 0.000 0.310 245 F C 0.726 176.515 175.800 -0.019 0.000 1.204 245 F CA 0.117 58.101 58.000 -0.026 0.000 1.290 245 F CB 0.449 39.433 39.000 -0.027 0.000 1.317 245 F HN 0.055 nan 8.300 nan 0.000 0.545 246 G N -0.900 107.940 108.800 0.066 0.000 2.947 246 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 246 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 246 G C -0.633 174.287 174.900 0.033 0.000 1.243 246 G CA -0.702 44.427 45.100 0.048 0.000 0.802 246 G HN -0.050 nan 8.290 nan 0.000 0.560 247 E N 0.000 120.220 120.200 0.033 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.421 56.400 0.035 0.000 0.976 247 E CB 0.000 29.721 29.700 0.035 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440