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 1oiv_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEYDYLFKVV LIGDSGVGKS NLLSRFTRNE FNLESKSTIG VEFATRSIQV DATA SEQUENCE DGKTIKAQIW DTAGQERYRA ITSAYYRGAV GALLVYDIAK HLTYENVERW DATA SEQUENCE LKELRDHADS NIVIMLVGNK SDLRHLRAVP TDEARAFAEK NGLSFIETSA DATA SEQUENCE LDSTNVEAAF QTILTEIY 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.233 176.300 -0.111 0.000 2.045 6 D CA 0.000 54.017 54.000 0.029 0.000 0.868 6 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 7 E N -1.173 118.968 120.200 -0.097 0.000 2.744 7 E HA 0.204 4.522 4.350 -0.052 0.000 0.210 7 E C 0.189 176.719 176.600 -0.116 0.000 0.950 7 E CA -0.364 55.963 56.400 -0.122 0.000 1.282 7 E CB -1.207 28.478 29.700 -0.025 0.000 1.123 7 E HN 0.802 nan 8.360 nan 0.000 0.544 8 Y N 0.081 120.354 120.300 -0.046 0.000 2.282 8 Y HA 0.580 5.099 4.550 -0.051 0.000 0.335 8 Y C 0.747 176.578 175.900 -0.114 0.000 1.335 8 Y CA -0.554 57.512 58.100 -0.057 0.000 1.529 8 Y CB 0.527 38.959 38.460 -0.047 0.000 1.429 8 Y HN -0.300 nan 8.280 nan 0.000 0.563 9 D N -1.302 119.123 120.400 0.042 0.000 2.394 9 D HA 0.073 4.682 4.640 -0.052 0.000 0.226 9 D C -0.679 175.316 176.300 -0.509 0.000 0.990 9 D CA 0.992 54.831 54.000 -0.269 0.000 0.902 9 D CB 0.260 40.966 40.800 -0.157 0.000 1.038 9 D HN 0.482 nan 8.370 nan 0.000 0.499 10 Y N -0.104 120.262 120.300 0.108 0.000 2.553 10 Y HA 0.440 4.958 4.550 -0.053 0.000 0.347 10 Y C -0.580 175.134 175.900 -0.309 0.000 1.019 10 Y CA -1.091 56.916 58.100 -0.157 0.000 1.032 10 Y CB 2.351 40.519 38.460 -0.487 0.000 1.284 10 Y HN -0.254 nan 8.280 nan 0.000 0.466 11 L N 3.794 124.850 121.223 -0.279 0.000 2.372 11 L HA 0.556 4.865 4.340 -0.052 0.000 0.273 11 L C -2.130 174.559 176.870 -0.302 0.000 0.989 11 L CA -0.589 54.050 54.840 -0.336 0.000 0.841 11 L CB 0.349 42.287 42.059 -0.201 0.000 1.225 11 L HN 0.535 nan 8.230 nan 0.000 0.414 12 F N 4.218 124.178 119.950 0.018 0.000 2.426 12 F HA 0.442 4.937 4.527 -0.054 0.000 0.348 12 F C 0.499 176.294 175.800 -0.009 0.000 1.124 12 F CA -0.800 57.202 58.000 0.003 0.000 1.008 12 F CB 1.470 40.457 39.000 -0.020 0.000 1.139 12 F HN 0.364 nan 8.300 nan 0.000 0.452 13 K N 3.580 124.078 120.400 0.164 0.000 2.234 13 K HA 0.664 4.953 4.320 -0.052 0.000 0.277 13 K C -1.577 175.023 176.600 -0.001 0.000 1.038 13 K CA -0.297 56.020 56.287 0.050 0.000 0.888 13 K CB 0.925 33.354 32.500 -0.118 0.000 1.091 13 K HN 0.522 nan 8.250 nan 0.000 0.467 14 V N 5.515 125.462 119.914 0.056 0.000 2.540 14 V HA 0.328 4.417 4.120 -0.052 0.000 0.302 14 V C -0.369 175.752 176.094 0.046 0.000 1.035 14 V CA -0.941 61.378 62.300 0.033 0.000 0.873 14 V CB 1.556 33.422 31.823 0.071 0.000 0.992 14 V HN 0.665 nan 8.190 nan 0.000 0.428 15 V N 3.662 123.553 119.914 -0.039 0.000 2.630 15 V HA 0.733 4.821 4.120 -0.052 0.000 0.305 15 V C -0.598 175.559 176.094 0.105 0.000 1.046 15 V CA -0.802 61.463 62.300 -0.059 0.000 0.934 15 V CB 1.796 33.391 31.823 -0.380 0.000 1.003 15 V HN 0.657 nan 8.190 nan 0.000 0.451 16 L N 5.120 126.457 121.223 0.190 0.000 2.307 16 L HA 0.726 5.034 4.340 -0.052 0.000 0.284 16 L C -0.195 176.750 176.870 0.126 0.000 1.023 16 L CA -0.486 54.452 54.840 0.165 0.000 0.810 16 L CB 1.560 43.720 42.059 0.168 0.000 1.231 16 L HN 0.830 nan 8.230 nan 0.000 0.423 17 I N -0.278 120.279 120.570 -0.022 0.000 3.074 17 I HA 1.062 5.200 4.170 -0.052 0.000 0.310 17 I C -0.142 175.582 176.117 -0.654 0.000 1.153 17 I CA -0.697 60.428 61.300 -0.291 0.000 0.993 17 I CB 2.471 40.399 38.000 -0.119 0.000 1.237 17 I HN 0.618 nan 8.210 nan 0.000 0.443 18 G N 1.809 109.733 108.800 -1.460 0.000 2.347 18 G HA2 0.106 4.035 3.960 -0.052 0.000 0.321 18 G HA3 0.106 4.035 3.960 -0.052 0.000 0.321 18 G C -1.841 172.674 174.900 -0.642 0.000 1.412 18 G CA -0.968 43.330 45.100 -1.337 0.000 0.990 18 G HN 0.768 nan 8.290 nan 0.000 0.637 19 D N 0.520 120.949 120.400 0.049 0.000 2.443 19 D HA 0.399 5.008 4.640 -0.052 0.000 0.234 19 D C 1.446 177.825 176.300 0.132 0.000 1.172 19 D CA 0.974 55.168 54.000 0.324 0.000 0.878 19 D CB 0.827 41.814 40.800 0.311 0.000 1.204 19 D HN 0.776 nan 8.370 nan 0.000 0.453 20 S N -0.251 115.539 115.700 0.150 0.000 2.564 20 S HA 0.443 4.882 4.470 -0.052 0.000 0.278 20 S C 1.308 175.946 174.600 0.065 0.000 1.333 20 S CA -0.128 58.120 58.200 0.080 0.000 1.048 20 S CB 1.288 64.536 63.200 0.079 0.000 0.900 20 S HN 0.855 nan 8.310 nan 0.000 0.505 21 G N 0.517 109.339 108.800 0.037 0.000 2.176 21 G HA2 -0.315 3.614 3.960 -0.052 0.000 0.253 21 G HA3 -0.315 3.614 3.960 -0.052 0.000 0.253 21 G C 0.591 175.512 174.900 0.034 0.000 0.979 21 G CA 0.453 45.573 45.100 0.033 0.000 0.641 21 G HN 1.904 nan 8.290 nan 0.000 0.530 22 V N -2.169 117.763 119.914 0.029 0.000 3.306 22 V HA 0.554 4.642 4.120 -0.052 0.000 0.264 22 V C 1.898 177.989 176.094 -0.004 0.000 1.149 22 V CA 1.705 64.017 62.300 0.021 0.000 1.143 22 V CB -0.060 31.776 31.823 0.022 0.000 0.767 22 V HN 2.241 nan 8.190 nan 0.000 0.476 23 G N 0.197 108.994 108.800 -0.005 0.000 2.148 23 G HA2 -0.199 3.730 3.960 -0.052 0.000 0.157 23 G HA3 -0.199 3.730 3.960 -0.052 0.000 0.157 23 G C 0.581 175.458 174.900 -0.038 0.000 1.012 23 G CA 0.241 45.336 45.100 -0.007 0.000 0.677 23 G HN 0.462 nan 8.290 nan 0.000 0.506 24 K N 0.994 121.371 120.400 -0.039 0.000 2.063 24 K HA -0.105 4.184 4.320 -0.052 0.000 0.208 24 K C 2.845 179.419 176.600 -0.044 0.000 1.048 24 K CA 1.912 58.176 56.287 -0.037 0.000 0.928 24 K CB -0.249 32.238 32.500 -0.022 0.000 0.713 24 K HN 0.629 nan 8.250 nan 0.000 0.442 25 S N 1.042 116.717 115.700 -0.043 0.000 2.423 25 S HA -0.088 4.351 4.470 -0.052 0.000 0.231 25 S C 1.646 176.192 174.600 -0.090 0.000 1.014 25 S CA 0.970 59.137 58.200 -0.055 0.000 0.965 25 S CB -0.183 62.981 63.200 -0.060 0.000 0.785 25 S HN 0.227 nan 8.310 nan 0.000 0.495 26 N N 1.090 119.736 118.700 -0.091 0.000 2.415 26 N HA 0.221 4.930 4.740 -0.052 0.000 0.176 26 N C 1.597 177.016 175.510 -0.153 0.000 1.042 26 N CA 0.606 53.610 53.050 -0.077 0.000 0.902 26 N CB -0.160 38.352 38.487 0.041 0.000 0.986 26 N HN 0.426 nan 8.380 nan 0.000 0.447 27 L N 0.445 121.516 121.223 -0.253 0.000 2.109 27 L HA -0.094 4.215 4.340 -0.052 0.000 0.207 27 L C 2.292 178.710 176.870 -0.753 0.000 1.086 27 L CA 0.493 54.965 54.840 -0.614 0.000 0.760 27 L CB -0.268 41.479 42.059 -0.519 0.000 0.910 27 L HN 0.108 nan 8.230 nan 0.000 0.437 28 L N 0.021 121.073 121.223 -0.285 0.000 2.017 28 L HA -0.197 4.111 4.340 -0.052 0.000 0.208 28 L C 2.773 179.585 176.870 -0.097 0.000 1.073 28 L CA 2.267 57.061 54.840 -0.077 0.000 0.745 28 L CB -0.575 41.490 42.059 0.009 0.000 0.894 28 L HN 0.329 nan 8.230 nan 0.000 0.432 29 S N -1.263 114.365 115.700 -0.121 0.000 2.402 29 S HA -0.131 4.307 4.470 -0.052 0.000 0.229 29 S C 2.143 176.685 174.600 -0.097 0.000 1.021 29 S CA 0.434 58.579 58.200 -0.092 0.000 0.974 29 S CB -0.533 62.614 63.200 -0.089 0.000 0.800 29 S HN 0.404 nan 8.310 nan 0.000 0.484 30 R N 0.619 121.018 120.500 -0.168 0.000 2.066 30 R HA 0.134 4.443 4.340 -0.052 0.000 0.232 30 R C 1.930 178.164 176.300 -0.110 0.000 1.131 30 R CA 1.079 57.087 56.100 -0.155 0.000 0.955 30 R CB -1.145 29.010 30.300 -0.242 0.000 0.851 30 R HN 0.490 nan 8.270 nan 0.000 0.432 31 F N 0.780 120.600 119.950 -0.216 0.000 2.161 31 F HA -0.180 4.313 4.527 -0.056 0.000 0.300 31 F C 2.581 178.144 175.800 -0.395 0.000 1.089 31 F CA 1.723 59.446 58.000 -0.461 0.000 1.282 31 F CB -1.324 37.318 39.000 -0.596 0.000 1.010 31 F HN 0.173 nan 8.300 nan 0.000 0.485 32 T N -2.361 112.176 114.554 -0.029 0.000 2.983 32 T HA 0.073 4.392 4.350 -0.052 0.000 0.250 32 T C 1.566 176.245 174.700 -0.035 0.000 1.037 32 T CA 0.455 62.532 62.100 -0.039 0.000 1.142 32 T CB -0.048 68.810 68.868 -0.016 0.000 0.876 32 T HN 0.235 nan 8.240 nan 0.000 0.455 33 R N 0.561 121.040 120.500 -0.036 0.000 2.566 33 R HA 0.323 4.632 4.340 -0.052 0.000 0.388 33 R C 0.122 176.409 176.300 -0.022 0.000 0.989 33 R CA 0.002 56.086 56.100 -0.027 0.000 1.164 33 R CB -0.004 30.279 30.300 -0.028 0.000 1.459 33 R HN 0.322 nan 8.270 nan 0.000 0.553 34 N N 2.503 121.187 118.700 -0.026 0.000 2.721 34 N HA -0.202 4.507 4.740 -0.052 0.000 0.249 34 N C -1.183 174.326 175.510 -0.001 0.000 1.072 34 N CA 1.035 54.074 53.050 -0.017 0.000 0.710 34 N CB -0.582 37.900 38.487 -0.009 0.000 0.993 34 N HN 0.464 nan 8.380 nan 0.000 0.547 35 E N -0.432 119.766 120.200 -0.002 0.000 2.221 35 E HA 0.554 4.873 4.350 -0.052 0.000 0.268 35 E C -0.850 175.795 176.600 0.075 0.000 0.933 35 E CA -0.831 55.583 56.400 0.024 0.000 0.809 35 E CB 1.355 31.047 29.700 -0.013 0.000 1.190 35 E HN 0.212 nan 8.360 nan 0.000 0.406 36 F N 1.449 121.357 119.950 -0.069 0.000 2.569 36 F HA 0.435 4.933 4.527 -0.049 0.000 0.312 36 F C -1.519 174.247 175.800 -0.057 0.000 1.109 36 F CA -0.651 57.305 58.000 -0.073 0.000 0.919 36 F CB 1.617 40.575 39.000 -0.070 0.000 1.211 36 F HN 0.320 nan 8.300 nan 0.000 0.446 37 N N 5.626 123.698 118.700 -1.046 0.000 2.448 37 N HA 0.337 5.046 4.740 -0.052 0.000 0.279 37 N C 0.173 175.082 175.510 -1.001 0.000 1.025 37 N CA -0.636 51.963 53.050 -0.751 0.000 0.898 37 N CB 2.057 40.308 38.487 -0.393 0.000 1.303 37 N HN 0.639 nan 8.380 nan 0.000 0.495 38 L N 1.276 122.139 121.223 -0.600 0.000 2.093 38 L HA 0.090 4.398 4.340 -0.052 0.000 0.208 38 L C 0.495 177.250 176.870 -0.192 0.000 1.085 38 L CA 1.702 56.380 54.840 -0.271 0.000 0.755 38 L CB -0.107 41.961 42.059 0.015 0.000 0.904 38 L HN 0.554 nan 8.230 nan 0.000 0.435 39 E N -0.069 120.025 120.200 -0.178 0.000 2.001 39 E HA 0.142 4.461 4.350 -0.052 0.000 0.279 39 E C -0.173 176.334 176.600 -0.155 0.000 1.045 39 E CA -0.029 56.299 56.400 -0.121 0.000 0.833 39 E CB 0.374 30.022 29.700 -0.087 0.000 1.077 39 E HN 0.193 nan 8.360 nan 0.000 0.397 40 S N 4.167 119.784 115.700 -0.138 0.000 2.573 40 S HA -0.055 4.384 4.470 -0.052 0.000 0.297 40 S C 0.439 174.972 174.600 -0.112 0.000 1.280 40 S CA 0.424 58.542 58.200 -0.136 0.000 1.061 40 S CB 0.240 63.386 63.200 -0.090 0.000 0.812 40 S HN 0.559 nan 8.310 nan 0.000 0.500 41 K N 2.598 122.926 120.400 -0.121 0.000 2.564 41 K HA 0.134 4.423 4.320 -0.052 0.000 0.205 41 K C 0.316 176.867 176.600 -0.081 0.000 1.053 41 K CA -0.194 56.035 56.287 -0.097 0.000 1.072 41 K CB 0.675 33.111 32.500 -0.107 0.000 0.822 41 K HN 0.580 nan 8.250 nan 0.000 0.497 42 S N 1.241 116.897 115.700 -0.073 0.000 2.559 42 S HA -0.067 4.372 4.470 -0.052 0.000 0.282 42 S C 0.532 175.106 174.600 -0.043 0.000 1.336 42 S CA 0.184 58.352 58.200 -0.054 0.000 1.037 42 S CB 0.597 63.773 63.200 -0.040 0.000 0.853 42 S HN 0.330 nan 8.310 nan 0.000 0.523 43 T N 2.539 117.072 114.554 -0.035 0.000 2.856 43 T HA 0.207 4.526 4.350 -0.052 0.000 0.306 43 T C 1.465 176.153 174.700 -0.020 0.000 1.062 43 T CA 0.197 62.278 62.100 -0.032 0.000 1.083 43 T CB -0.166 68.687 68.868 -0.025 0.000 0.984 43 T HN 0.614 nan 8.240 nan 0.000 0.542 44 I N 0.748 121.308 120.570 -0.018 0.000 3.728 44 I HA 0.444 4.583 4.170 -0.052 0.000 0.307 44 I C 1.143 177.263 176.117 0.005 0.000 1.276 44 I CA -0.109 61.188 61.300 -0.006 0.000 1.285 44 I CB -0.210 37.787 38.000 -0.006 0.000 1.038 44 I HN 0.651 nan 8.210 nan 0.000 0.445 45 G N 1.113 109.915 108.800 0.004 0.000 3.009 45 G HA2 0.500 4.429 3.960 -0.052 0.000 0.183 45 G HA3 0.500 4.429 3.960 -0.052 0.000 0.183 45 G C -0.514 174.398 174.900 0.019 0.000 1.613 45 G CA 0.036 45.145 45.100 0.014 0.000 0.910 45 G HN -0.012 nan 8.290 nan 0.000 0.785 46 V N 1.336 121.278 119.914 0.048 0.000 2.709 46 V HA 0.647 4.736 4.120 -0.052 0.000 0.308 46 V C -0.954 175.168 176.094 0.047 0.000 1.062 46 V CA -0.566 61.810 62.300 0.126 0.000 0.901 46 V CB 1.669 33.649 31.823 0.262 0.000 1.003 46 V HN 0.887 nan 8.190 nan 0.000 0.425 47 E N 4.316 124.537 120.200 0.035 0.000 2.390 47 E HA 0.759 5.077 4.350 -0.052 0.000 0.277 47 E C -1.870 174.607 176.600 -0.204 0.000 0.939 47 E CA -0.752 55.539 56.400 -0.181 0.000 0.769 47 E CB 2.706 32.306 29.700 -0.166 0.000 1.251 47 E HN 0.540 nan 8.360 nan 0.000 0.450 48 F N 0.100 119.759 119.950 -0.485 0.000 2.591 48 F HA 0.930 5.448 4.527 -0.015 0.000 0.309 48 F C -1.244 174.361 175.800 -0.324 0.000 1.098 48 F CA -0.807 56.841 58.000 -0.586 0.000 0.937 48 F CB 1.698 39.828 39.000 -1.449 0.000 1.250 48 F HN 0.678 nan 8.300 nan 0.000 0.447 49 A N 1.199 124.014 122.820 -0.007 0.000 2.515 49 A HA 0.881 5.170 4.320 -0.052 0.000 0.296 49 A C -1.122 176.510 177.584 0.080 0.000 1.094 49 A CA -0.876 51.154 52.037 -0.012 0.000 0.718 49 A CB 1.668 20.643 19.000 -0.041 0.000 1.307 49 A HN 0.833 nan 8.150 nan 0.000 0.408 50 T N 0.823 115.412 114.554 0.058 0.000 2.856 50 T HA 0.653 4.972 4.350 -0.052 0.000 0.283 50 T C -0.324 174.407 174.700 0.052 0.000 1.008 50 T CA -0.416 61.726 62.100 0.070 0.000 0.997 50 T CB 1.293 70.187 68.868 0.043 0.000 0.992 50 T HN 0.710 nan 8.240 nan 0.000 0.454 51 R N 1.513 122.064 120.500 0.085 0.000 2.480 51 R HA 0.585 4.894 4.340 -0.052 0.000 0.306 51 R C -1.039 175.327 176.300 0.110 0.000 0.958 51 R CA -0.336 55.814 56.100 0.084 0.000 0.861 51 R CB 0.943 31.284 30.300 0.068 0.000 1.171 51 R HN 0.560 nan 8.270 nan 0.000 0.445 52 S N 5.529 121.273 115.700 0.074 0.000 2.480 52 S HA 0.600 5.039 4.470 -0.052 0.000 0.286 52 S C -0.397 174.253 174.600 0.083 0.000 1.180 52 S CA -0.683 57.555 58.200 0.064 0.000 1.075 52 S CB 0.696 63.923 63.200 0.045 0.000 0.996 52 S HN 0.549 nan 8.310 nan 0.000 0.487 53 I N 0.735 121.351 120.570 0.077 0.000 2.534 53 I HA 0.521 4.660 4.170 -0.052 0.000 0.288 53 I C -1.340 174.790 176.117 0.023 0.000 1.077 53 I CA -1.180 60.159 61.300 0.065 0.000 1.051 53 I CB 1.404 39.457 38.000 0.089 0.000 1.234 53 I HN 0.347 nan 8.210 nan 0.000 0.425 54 Q N 4.280 124.091 119.800 0.018 0.000 2.349 54 Q HA 0.620 4.929 4.340 -0.052 0.000 0.254 54 Q C -0.498 175.488 176.000 -0.023 0.000 0.980 54 Q CA -0.225 55.581 55.803 0.005 0.000 0.924 54 Q CB 1.934 30.683 28.738 0.018 0.000 1.209 54 Q HN 0.574 nan 8.270 nan 0.000 0.445 55 V N 2.840 122.714 119.914 -0.066 0.000 2.656 55 V HA 0.360 4.449 4.120 -0.052 0.000 0.307 55 V C -0.944 175.101 176.094 -0.082 0.000 1.051 55 V CA -0.523 61.715 62.300 -0.104 0.000 0.893 55 V CB 1.881 33.574 31.823 -0.217 0.000 0.999 55 V HN 0.836 nan 8.190 nan 0.000 0.426 56 D N 4.456 124.844 120.400 -0.019 0.000 2.837 56 D HA -0.164 4.445 4.640 -0.052 0.000 0.230 56 D C 1.176 177.510 176.300 0.058 0.000 1.152 56 D CA 2.124 56.150 54.000 0.043 0.000 0.736 56 D CB -1.310 39.558 40.800 0.113 0.000 1.084 56 D HN 1.721 nan 8.370 nan 0.000 0.429 57 G N -1.629 107.192 108.800 0.036 0.000 2.284 57 G HA2 -0.423 3.506 3.960 -0.052 0.000 0.261 57 G HA3 -0.423 3.506 3.960 -0.052 0.000 0.261 57 G C 0.619 175.551 174.900 0.053 0.000 0.997 57 G CA 1.059 46.184 45.100 0.043 0.000 0.621 57 G HN 0.482 nan 8.290 nan 0.000 0.534 58 K N 1.031 121.471 120.400 0.068 0.000 2.102 58 K HA 0.633 4.922 4.320 -0.052 0.000 0.244 58 K C 0.591 177.229 176.600 0.062 0.000 1.021 58 K CA 0.544 56.892 56.287 0.101 0.000 0.913 58 K CB 0.855 33.474 32.500 0.198 0.000 1.062 58 K HN 0.419 nan 8.250 nan 0.000 0.485 59 T N -1.254 113.356 114.554 0.094 0.000 2.815 59 T HA 0.623 4.941 4.350 -0.052 0.000 0.289 59 T C -0.142 174.632 174.700 0.124 0.000 1.000 59 T CA -0.732 61.419 62.100 0.086 0.000 0.958 59 T CB -0.091 68.832 68.868 0.092 0.000 0.944 59 T HN 0.296 nan 8.240 nan 0.000 0.442 60 I N 2.775 123.385 120.570 0.066 0.000 2.441 60 I HA 0.418 4.556 4.170 -0.052 0.000 0.295 60 I C 0.217 176.331 176.117 -0.006 0.000 0.994 60 I CA -1.019 60.306 61.300 0.040 0.000 1.144 60 I CB 2.064 40.075 38.000 0.018 0.000 1.314 60 I HN 0.464 nan 8.210 nan 0.000 0.445 61 K N 5.300 125.626 120.400 -0.124 0.000 2.334 61 K HA 0.558 4.847 4.320 -0.052 0.000 0.265 61 K C -0.572 175.987 176.600 -0.068 0.000 1.039 61 K CA -0.473 55.716 56.287 -0.163 0.000 0.920 61 K CB 1.700 33.920 32.500 -0.465 0.000 1.160 61 K HN 0.687 nan 8.250 nan 0.000 0.451 62 A N 3.899 126.766 122.820 0.078 0.000 2.316 62 A HA 0.104 4.393 4.320 -0.052 0.000 0.311 62 A C -0.220 177.473 177.584 0.181 0.000 1.339 62 A CA -0.368 51.772 52.037 0.171 0.000 0.960 62 A CB 0.221 19.385 19.000 0.273 0.000 1.152 62 A HN 0.742 nan 8.150 nan 0.000 0.547 63 Q N 3.494 123.391 119.800 0.162 0.000 2.377 63 Q HA 0.358 4.667 4.340 -0.052 0.000 0.249 63 Q C -0.852 175.342 176.000 0.323 0.000 1.005 63 Q CA -0.436 55.490 55.803 0.205 0.000 0.912 63 Q CB 0.337 29.182 28.738 0.179 0.000 1.223 63 Q HN 0.633 nan 8.270 nan 0.000 0.459 64 I N 4.246 124.996 120.570 0.300 0.000 2.342 64 I HA 0.239 4.378 4.170 -0.052 0.000 0.291 64 I C -0.436 175.894 176.117 0.355 0.000 1.010 64 I CA -0.369 61.136 61.300 0.341 0.000 1.308 64 I CB 0.131 38.318 38.000 0.312 0.000 1.400 64 I HN 0.640 nan 8.210 nan 0.000 0.488 65 W N 4.566 125.904 121.300 0.064 0.000 2.570 65 W HA 0.492 5.142 4.660 -0.017 0.000 0.337 65 W C 0.016 176.621 176.519 0.144 0.000 1.067 65 W CA -0.229 57.155 57.345 0.065 0.000 1.229 65 W CB 1.011 30.318 29.460 -0.255 0.000 1.355 65 W HN 0.383 nan 8.180 nan 0.000 0.555 66 D N 0.024 120.680 120.400 0.427 0.000 2.581 66 D HA 0.573 5.181 4.640 -0.052 0.000 0.232 66 D C -1.331 175.171 176.300 0.335 0.000 1.143 66 D CA -0.361 53.840 54.000 0.336 0.000 0.881 66 D CB 2.320 43.214 40.800 0.156 0.000 1.500 66 D HN 0.181 nan 8.370 nan 0.000 0.458 67 T N 0.193 114.836 114.554 0.149 0.000 2.900 67 T HA 0.636 4.955 4.350 -0.052 0.000 0.303 67 T C 0.143 174.828 174.700 -0.026 0.000 1.142 67 T CA 0.027 62.116 62.100 -0.018 0.000 1.007 67 T CB 1.331 69.977 68.868 -0.370 0.000 1.156 67 T HN 0.341 nan 8.240 nan 0.000 0.490 68 A N 1.539 124.346 122.820 -0.022 0.000 2.169 68 A HA 0.501 4.790 4.320 -0.052 0.000 0.212 68 A C 1.935 179.527 177.584 0.014 0.000 1.153 68 A CA 1.180 53.216 52.037 -0.001 0.000 0.756 68 A CB -1.042 17.959 19.000 0.003 0.000 0.813 68 A HN 2.108 nan 8.150 nan 0.000 0.471 69 G N -1.008 107.787 108.800 -0.010 0.000 2.212 69 G HA2 -0.403 3.526 3.960 -0.052 0.000 0.266 69 G HA3 -0.403 3.526 3.960 -0.052 0.000 0.266 69 G C 0.975 175.900 174.900 0.041 0.000 0.978 69 G CA 0.964 46.090 45.100 0.043 0.000 0.632 69 G HN 0.563 nan 8.290 nan 0.000 0.537 70 Q N 0.272 120.086 119.800 0.024 0.000 1.916 70 Q HA 0.030 4.339 4.340 -0.052 0.000 0.203 70 Q C 0.846 176.866 176.000 0.033 0.000 0.983 70 Q CA 1.059 56.882 55.803 0.033 0.000 0.846 70 Q CB -0.117 28.641 28.738 0.033 0.000 0.909 70 Q HN 0.714 nan 8.270 nan 0.000 0.427 71 E N 1.673 121.887 120.200 0.024 0.000 2.493 71 E HA -0.035 4.284 4.350 -0.052 0.000 0.255 71 E C -0.580 175.990 176.600 -0.050 0.000 0.999 71 E CA 0.418 56.835 56.400 0.028 0.000 0.934 71 E CB 0.306 30.011 29.700 0.009 0.000 0.940 71 E HN 0.128 nan 8.360 nan 0.000 0.473 72 R N 3.824 124.338 120.500 0.022 0.000 2.629 72 R HA 0.177 4.486 4.340 -0.052 0.000 0.275 72 R C -1.436 174.917 176.300 0.088 0.000 1.719 72 R CA -0.612 55.487 56.100 -0.001 0.000 1.472 72 R CB 0.313 30.638 30.300 0.041 0.000 1.237 72 R HN 0.472 nan 8.270 nan 0.000 0.589 73 Y N -1.465 118.858 120.300 0.039 0.000 2.386 73 Y HA 0.447 4.959 4.550 -0.063 0.000 0.334 73 Y C 0.848 176.769 175.900 0.034 0.000 1.002 73 Y CA -1.761 56.361 58.100 0.036 0.000 1.068 73 Y CB 0.867 39.347 38.460 0.033 0.000 1.203 73 Y HN -0.001 nan 8.280 nan 0.000 0.443 74 R N 2.477 123.077 120.500 0.167 0.000 2.316 74 R HA -0.388 3.921 4.340 -0.052 0.000 0.218 74 R C 2.244 178.587 176.300 0.072 0.000 1.089 74 R CA 3.271 59.428 56.100 0.096 0.000 0.737 74 R CB -1.416 28.953 30.300 0.114 0.000 0.950 74 R HN 1.048 nan 8.270 nan 0.000 0.354 75 A N 0.131 123.065 122.820 0.190 0.000 1.882 75 A HA -0.287 4.002 4.320 -0.052 0.000 0.220 75 A C 2.316 179.927 177.584 0.044 0.000 1.253 75 A CA 2.316 54.454 52.037 0.168 0.000 0.664 75 A CB -0.987 18.217 19.000 0.340 0.000 0.838 75 A HN 0.497 nan 8.150 nan 0.000 0.460 76 I N -1.249 119.230 120.570 -0.151 0.000 2.315 76 I HA -0.181 3.958 4.170 -0.052 0.000 0.248 76 I C 2.314 178.373 176.117 -0.096 0.000 1.117 76 I CA 2.036 63.219 61.300 -0.194 0.000 1.404 76 I CB -0.210 37.476 38.000 -0.524 0.000 1.071 76 I HN 0.363 nan 8.210 nan 0.000 0.419 77 T N 0.263 114.737 114.554 -0.132 0.000 2.788 77 T HA -0.134 4.184 4.350 -0.052 0.000 0.268 77 T C 1.992 176.705 174.700 0.020 0.000 1.044 77 T CA 1.802 63.874 62.100 -0.047 0.000 1.139 77 T CB -0.123 68.685 68.868 -0.099 0.000 0.867 77 T HN 0.380 nan 8.240 nan 0.000 0.454 78 S N 1.306 116.988 115.700 -0.031 0.000 2.371 78 S HA 0.057 4.496 4.470 -0.052 0.000 0.224 78 S C 2.588 177.200 174.600 0.021 0.000 1.029 78 S CA 0.831 59.026 58.200 -0.007 0.000 0.978 78 S CB -0.483 62.710 63.200 -0.011 0.000 0.833 78 S HN 0.573 nan 8.310 nan 0.000 0.466 79 A N 0.362 123.193 122.820 0.019 0.000 1.972 79 A HA -0.113 4.176 4.320 -0.052 0.000 0.219 79 A C 1.901 179.400 177.584 -0.141 0.000 1.169 79 A CA 1.339 53.369 52.037 -0.010 0.000 0.635 79 A CB -0.833 18.217 19.000 0.083 0.000 0.810 79 A HN 0.549 nan 8.150 nan 0.000 0.446 80 Y N -0.835 119.336 120.300 -0.214 0.000 2.114 80 Y HA -0.251 4.261 4.550 -0.064 0.000 0.284 80 Y C 2.020 177.541 175.900 -0.631 0.000 1.143 80 Y CA 2.128 59.977 58.100 -0.419 0.000 1.135 80 Y CB -0.434 37.801 38.460 -0.376 0.000 0.980 80 Y HN 0.415 nan 8.280 nan 0.000 0.499 81 Y N -0.279 119.923 120.300 -0.164 0.000 2.519 81 Y HA 0.082 4.605 4.550 -0.045 0.000 0.287 81 Y C 1.243 176.990 175.900 -0.256 0.000 1.128 81 Y CA 0.338 58.316 58.100 -0.203 0.000 1.282 81 Y CB -0.256 38.201 38.460 -0.005 0.000 1.027 81 Y HN -0.177 nan 8.280 nan 0.000 0.551 82 R N 0.810 121.232 120.500 -0.130 0.000 2.480 82 R HA 0.132 4.441 4.340 -0.052 0.000 0.303 82 R C 1.173 177.345 176.300 -0.213 0.000 0.985 82 R CA 1.165 57.186 56.100 -0.131 0.000 1.051 82 R CB -0.273 29.962 30.300 -0.109 0.000 0.935 82 R HN 0.582 nan 8.270 nan 0.000 0.410 83 G N 2.242 110.969 108.800 -0.122 0.000 2.205 83 G HA2 -0.349 3.579 3.960 -0.052 0.000 0.261 83 G HA3 -0.349 3.579 3.960 -0.052 0.000 0.261 83 G C 0.139 174.966 174.900 -0.122 0.000 0.980 83 G CA 0.138 45.172 45.100 -0.110 0.000 0.632 83 G HN 0.938 nan 8.290 nan 0.000 0.533 84 A N 0.280 122.996 122.820 -0.174 0.000 2.492 84 A HA 0.610 4.899 4.320 -0.052 0.000 0.254 84 A C 1.566 179.116 177.584 -0.057 0.000 1.091 84 A CA 0.768 52.710 52.037 -0.158 0.000 0.768 84 A CB 0.644 19.527 19.000 -0.196 0.000 1.028 84 A HN 1.615 nan 8.150 nan 0.000 0.498 85 V N 0.985 120.879 119.914 -0.035 0.000 3.621 85 V HA 0.557 4.646 4.120 -0.052 0.000 0.285 85 V C 0.752 176.803 176.094 -0.072 0.000 1.346 85 V CA 0.537 62.814 62.300 -0.039 0.000 1.104 85 V CB -0.675 31.130 31.823 -0.029 0.000 0.913 85 V HN 1.161 nan 8.190 nan 0.000 0.432 86 G N -0.744 108.023 108.800 -0.055 0.000 2.704 86 G HA2 0.798 4.727 3.960 -0.052 0.000 0.293 86 G HA3 0.798 4.727 3.960 -0.052 0.000 0.293 86 G C -1.430 173.472 174.900 0.002 0.000 1.421 86 G CA -0.251 44.822 45.100 -0.045 0.000 0.870 86 G HN 0.916 nan 8.290 nan 0.000 0.492 87 A N 0.568 123.410 122.820 0.036 0.000 2.459 87 A HA 0.745 5.034 4.320 -0.052 0.000 0.296 87 A C -1.182 176.463 177.584 0.101 0.000 1.039 87 A CA -0.503 51.586 52.037 0.086 0.000 0.698 87 A CB 1.303 20.383 19.000 0.134 0.000 1.261 87 A HN 0.726 nan 8.150 nan 0.000 0.405 88 L N 2.836 124.132 121.223 0.122 0.000 2.277 88 L HA 0.431 4.740 4.340 -0.052 0.000 0.284 88 L C -0.423 176.513 176.870 0.110 0.000 1.028 88 L CA -0.219 54.703 54.840 0.136 0.000 0.835 88 L CB 1.366 43.538 42.059 0.189 0.000 1.215 88 L HN 0.694 nan 8.230 nan 0.000 0.425 89 L N 5.250 126.548 121.223 0.126 0.000 2.268 89 L HA 0.470 4.779 4.340 -0.052 0.000 0.289 89 L C -0.665 176.280 176.870 0.125 0.000 1.064 89 L CA -0.462 54.437 54.840 0.098 0.000 0.824 89 L CB 0.967 43.134 42.059 0.181 0.000 1.202 89 L HN 0.315 nan 8.230 nan 0.000 0.433 90 V N 5.273 125.199 119.914 0.020 0.000 2.483 90 V HA 0.452 4.541 4.120 -0.052 0.000 0.295 90 V C -0.530 175.627 176.094 0.106 0.000 1.035 90 V CA -0.561 61.764 62.300 0.042 0.000 0.896 90 V CB 1.354 33.159 31.823 -0.030 0.000 0.986 90 V HN 0.675 nan 8.190 nan 0.000 0.447 91 Y N 0.614 120.951 120.300 0.061 0.000 2.634 91 Y HA 0.794 5.313 4.550 -0.052 0.000 0.340 91 Y C -0.856 175.090 175.900 0.075 0.000 1.058 91 Y CA -1.713 56.438 58.100 0.086 0.000 1.081 91 Y CB 1.451 40.013 38.460 0.169 0.000 1.295 91 Y HN 0.512 nan 8.280 nan 0.000 0.487 92 D N 1.720 122.218 120.400 0.164 0.000 2.329 92 D HA 0.178 4.786 4.640 -0.052 0.000 0.232 92 D C 0.711 177.100 176.300 0.149 0.000 1.088 92 D CA -0.559 53.472 54.000 0.052 0.000 0.835 92 D CB 1.260 42.111 40.800 0.086 0.000 1.078 92 D HN 0.708 nan 8.370 nan 0.000 0.495 93 I N 2.048 122.626 120.570 0.013 0.000 2.850 93 I HA 0.033 4.172 4.170 -0.052 0.000 0.266 93 I C 1.464 177.648 176.117 0.112 0.000 1.257 93 I CA 1.019 62.395 61.300 0.126 0.000 1.465 93 I CB -0.280 37.745 38.000 0.041 0.000 1.091 93 I HN 0.284 nan 8.210 nan 0.000 0.467 94 A N -0.204 122.660 122.820 0.074 0.000 2.387 94 A HA 0.294 4.582 4.320 -0.052 0.000 0.234 94 A C 0.947 178.577 177.584 0.076 0.000 1.253 94 A CA -0.078 51.988 52.037 0.048 0.000 0.894 94 A CB -0.025 18.976 19.000 0.002 0.000 0.963 94 A HN 0.168 nan 8.150 nan 0.000 0.508 95 K N -0.142 120.334 120.400 0.126 0.000 2.664 95 K HA 0.223 4.512 4.320 -0.052 0.000 0.234 95 K C 0.015 176.728 176.600 0.188 0.000 0.980 95 K CA -0.447 55.923 56.287 0.139 0.000 0.996 95 K CB 0.173 32.743 32.500 0.118 0.000 1.190 95 K HN 0.391 nan 8.250 nan 0.000 0.479 96 H N 2.499 121.631 119.070 0.104 0.000 2.390 96 H HA -0.177 4.348 4.556 -0.051 0.000 0.298 96 H C 1.512 176.919 175.328 0.132 0.000 1.106 96 H CA 2.384 58.503 56.048 0.118 0.000 1.297 96 H CB 0.469 30.276 29.762 0.074 0.000 1.375 96 H HN 0.500 nan 8.280 nan 0.000 0.509 97 L N 0.474 121.768 121.223 0.118 0.000 2.079 97 L HA -0.154 4.155 4.340 -0.052 0.000 0.210 97 L C 2.518 179.410 176.870 0.036 0.000 1.081 97 L CA 2.447 57.321 54.840 0.057 0.000 0.752 97 L CB -1.316 40.794 42.059 0.085 0.000 0.896 97 L HN 0.595 nan 8.230 nan 0.000 0.433 98 T N -3.587 111.032 114.554 0.108 0.000 2.915 98 T HA -0.261 4.058 4.350 -0.052 0.000 0.269 98 T C 1.868 176.661 174.700 0.155 0.000 1.071 98 T CA 1.459 63.664 62.100 0.176 0.000 1.132 98 T CB -0.889 68.115 68.868 0.227 0.000 0.878 98 T HN 0.500 nan 8.240 nan 0.000 0.479 99 Y N 1.901 122.119 120.300 -0.135 0.000 2.286 99 Y HA 0.208 4.726 4.550 -0.053 0.000 0.293 99 Y C 2.240 177.892 175.900 -0.413 0.000 1.124 99 Y CA 0.846 58.685 58.100 -0.435 0.000 1.178 99 Y CB -0.232 37.825 38.460 -0.673 0.000 1.010 99 Y HN 0.284 nan 8.280 nan 0.000 0.536 100 E N 0.101 120.023 120.200 -0.463 0.000 2.153 100 E HA -0.231 4.088 4.350 -0.052 0.000 0.194 100 E C 1.512 177.918 176.600 -0.324 0.000 0.988 100 E CA 1.432 57.567 56.400 -0.442 0.000 0.811 100 E CB -0.319 29.247 29.700 -0.223 0.000 0.746 100 E HN 0.669 nan 8.360 nan 0.000 0.466 101 N N 0.117 118.719 118.700 -0.163 0.000 2.515 101 N HA -0.064 4.645 4.740 -0.052 0.000 0.185 101 N C 1.609 177.144 175.510 0.042 0.000 1.109 101 N CA -0.133 52.874 53.050 -0.072 0.000 0.903 101 N CB 0.319 38.840 38.487 0.057 0.000 0.969 101 N HN -0.068 nan 8.380 nan 0.000 0.450 102 V N 1.591 121.478 119.914 -0.045 0.000 2.252 102 V HA -0.307 3.781 4.120 -0.052 0.000 0.249 102 V C 2.326 178.454 176.094 0.058 0.000 1.056 102 V CA 1.824 64.148 62.300 0.040 0.000 1.022 102 V CB -0.494 31.136 31.823 -0.322 0.000 0.641 102 V HN 0.399 nan 8.190 nan 0.000 0.445 103 E N -0.200 119.918 120.200 -0.137 0.000 2.130 103 E HA -0.284 4.035 4.350 -0.052 0.000 0.196 103 E C 2.384 178.996 176.600 0.021 0.000 0.998 103 E CA 1.613 58.029 56.400 0.027 0.000 0.806 103 E CB -0.046 29.624 29.700 -0.049 0.000 0.738 103 E HN 0.555 nan 8.360 nan 0.000 0.459 104 R N -0.969 119.489 120.500 -0.071 0.000 2.115 104 R HA -0.091 4.218 4.340 -0.052 0.000 0.226 104 R C 1.967 178.191 176.300 -0.126 0.000 1.100 104 R CA 1.481 57.488 56.100 -0.154 0.000 0.980 104 R CB -0.258 29.868 30.300 -0.289 0.000 0.875 104 R HN 0.327 nan 8.270 nan 0.000 0.445 105 W N 0.263 121.571 121.300 0.013 0.000 2.418 105 W HA -0.079 4.549 4.660 -0.054 0.000 0.292 105 W C 1.817 178.373 176.519 0.062 0.000 1.213 105 W CA -0.057 57.323 57.345 0.059 0.000 1.283 105 W CB -0.153 29.360 29.460 0.089 0.000 1.119 105 W HN 0.060 nan 8.180 nan 0.000 0.542 106 L N 1.272 122.665 121.223 0.284 0.000 2.201 106 L HA -0.135 4.173 4.340 -0.052 0.000 0.212 106 L C 2.311 179.232 176.870 0.086 0.000 1.105 106 L CA 1.807 56.761 54.840 0.190 0.000 0.775 106 L CB -0.782 41.395 42.059 0.196 0.000 0.913 106 L HN -0.083 nan 8.230 nan 0.000 0.440 107 K N -0.584 119.840 120.400 0.040 0.000 2.097 107 K HA -0.231 4.058 4.320 -0.052 0.000 0.205 107 K C 2.090 178.629 176.600 -0.102 0.000 1.050 107 K CA 1.514 57.775 56.287 -0.042 0.000 0.938 107 K CB -0.049 32.408 32.500 -0.072 0.000 0.718 107 K HN 0.460 nan 8.250 nan 0.000 0.442 108 E N 0.606 120.766 120.200 -0.067 0.000 2.077 108 E HA -0.181 4.138 4.350 -0.052 0.000 0.193 108 E C 2.012 178.468 176.600 -0.240 0.000 0.989 108 E CA 0.909 57.224 56.400 -0.141 0.000 0.800 108 E CB -0.006 29.751 29.700 0.095 0.000 0.746 108 E HN 0.301 nan 8.360 nan 0.000 0.452 109 L N 0.237 121.401 121.223 -0.097 0.000 2.046 109 L HA -0.165 4.143 4.340 -0.052 0.000 0.208 109 L C 2.782 179.573 176.870 -0.132 0.000 1.077 109 L CA 0.960 55.719 54.840 -0.133 0.000 0.747 109 L CB -0.319 41.773 42.059 0.056 0.000 0.896 109 L HN 0.091 nan 8.230 nan 0.000 0.432 110 R N 1.322 121.765 120.500 -0.095 0.000 2.097 110 R HA -0.222 4.086 4.340 -0.052 0.000 0.236 110 R C 1.374 177.607 176.300 -0.112 0.000 1.135 110 R CA 2.317 58.366 56.100 -0.085 0.000 0.934 110 R CB -0.557 29.699 30.300 -0.074 0.000 0.846 110 R HN 0.620 nan 8.270 nan 0.000 0.431 111 D N -3.269 117.020 120.400 -0.186 0.000 2.368 111 D HA 0.030 4.639 4.640 -0.052 0.000 0.218 111 D C 0.771 176.994 176.300 -0.127 0.000 1.112 111 D CA 0.329 54.224 54.000 -0.176 0.000 0.834 111 D CB 0.077 40.745 40.800 -0.219 0.000 0.953 111 D HN 0.490 nan 8.370 nan 0.000 0.505 112 H N -1.059 117.884 119.070 -0.212 0.000 3.266 112 H HA 0.507 5.034 4.556 -0.049 0.000 0.246 112 H C 0.254 175.434 175.328 -0.247 0.000 0.998 112 H CA -0.137 55.749 56.048 -0.270 0.000 1.152 112 H CB 1.069 30.524 29.762 -0.512 0.000 1.466 112 H HN 0.162 nan 8.280 nan 0.000 0.481 113 A N 0.679 123.420 122.820 -0.132 0.000 2.299 113 A HA 0.185 4.474 4.320 -0.052 0.000 0.332 113 A C -0.531 177.051 177.584 -0.003 0.000 1.131 113 A CA -0.667 51.356 52.037 -0.023 0.000 0.844 113 A CB 0.782 19.788 19.000 0.010 0.000 1.251 113 A HN 0.245 nan 8.150 nan 0.000 0.486 114 D N 0.689 121.097 120.400 0.014 0.000 2.488 114 D HA -0.008 4.601 4.640 -0.052 0.000 0.238 114 D C 1.590 177.888 176.300 -0.004 0.000 1.138 114 D CA 0.867 54.868 54.000 0.003 0.000 0.873 114 D CB 0.958 41.759 40.800 0.002 0.000 1.183 114 D HN 0.536 nan 8.370 nan 0.000 0.458 115 S N 3.483 119.178 115.700 -0.009 0.000 2.400 115 S HA -0.237 4.202 4.470 -0.052 0.000 0.232 115 S C 1.146 175.737 174.600 -0.015 0.000 1.025 115 S CA 1.008 59.200 58.200 -0.014 0.000 0.993 115 S CB -0.149 63.042 63.200 -0.015 0.000 0.808 115 S HN 0.532 nan 8.310 nan 0.000 0.478 116 N N 0.948 119.639 118.700 -0.015 0.000 2.313 116 N HA 0.391 5.099 4.740 -0.052 0.000 0.207 116 N C -0.022 175.473 175.510 -0.025 0.000 1.141 116 N CA -0.107 52.931 53.050 -0.021 0.000 0.830 116 N CB -0.029 38.444 38.487 -0.024 0.000 1.008 116 N HN 0.581 nan 8.380 nan 0.000 0.481 117 I N 0.960 121.521 120.570 -0.015 0.000 2.648 117 I HA -0.011 4.128 4.170 -0.052 0.000 0.284 117 I C -0.277 175.830 176.117 -0.016 0.000 1.153 117 I CA -0.264 61.029 61.300 -0.013 0.000 1.426 117 I CB 0.663 38.671 38.000 0.013 0.000 1.381 117 I HN -0.232 nan 8.210 nan 0.000 0.571 118 V N 8.790 128.682 119.914 -0.035 0.000 2.455 118 V HA 0.232 4.321 4.120 -0.052 0.000 0.273 118 V C 0.320 176.413 176.094 -0.001 0.000 1.045 118 V CA -0.103 62.176 62.300 -0.035 0.000 0.976 118 V CB 0.713 32.490 31.823 -0.077 0.000 0.993 118 V HN 0.437 nan 8.190 nan 0.000 0.475 119 I N 6.015 126.599 120.570 0.024 0.000 2.404 119 I HA 0.542 4.681 4.170 -0.052 0.000 0.293 119 I C -0.168 175.997 176.117 0.081 0.000 0.992 119 I CA -0.344 60.994 61.300 0.064 0.000 1.149 119 I CB 1.672 39.722 38.000 0.083 0.000 1.315 119 I HN 0.577 nan 8.210 nan 0.000 0.446 120 M N 7.216 126.879 119.600 0.104 0.000 2.190 120 M HA 0.453 4.902 4.480 -0.052 0.000 0.312 120 M C -1.778 174.636 176.300 0.191 0.000 0.990 120 M CA -0.919 54.459 55.300 0.129 0.000 0.927 120 M CB 1.932 34.585 32.600 0.087 0.000 1.571 120 M HN 0.506 nan 8.290 nan 0.000 0.427 121 L N 6.511 127.903 121.223 0.282 0.000 2.319 121 L HA 0.538 4.846 4.340 -0.052 0.000 0.280 121 L C -1.441 175.649 176.870 0.367 0.000 1.099 121 L CA 0.030 55.113 54.840 0.406 0.000 0.828 121 L CB 1.230 43.635 42.059 0.576 0.000 1.150 121 L HN 0.574 nan 8.230 nan 0.000 0.442 122 V N 4.836 124.912 119.914 0.269 0.000 2.409 122 V HA 0.563 4.652 4.120 -0.052 0.000 0.291 122 V C 0.581 176.572 176.094 -0.172 0.000 1.020 122 V CA -0.453 61.875 62.300 0.047 0.000 0.848 122 V CB 1.385 33.220 31.823 0.019 0.000 0.990 122 V HN 0.895 nan 8.190 nan 0.000 0.430 123 G N 3.118 111.700 108.800 -0.365 0.000 2.571 123 G HA2 0.336 4.265 3.960 -0.052 0.000 0.327 123 G HA3 0.336 4.265 3.960 -0.052 0.000 0.327 123 G C -0.249 174.351 174.900 -0.500 0.000 1.008 123 G CA -0.314 44.221 45.100 -0.942 0.000 1.136 123 G HN 0.624 nan 8.290 nan 0.000 0.444 124 N N 1.261 119.700 118.700 -0.436 0.000 2.434 124 N HA 0.274 4.983 4.740 -0.052 0.000 0.266 124 N C 0.722 176.134 175.510 -0.163 0.000 1.223 124 N CA -0.346 52.566 53.050 -0.228 0.000 0.972 124 N CB 0.422 38.814 38.487 -0.159 0.000 1.207 124 N HN 0.479 nan 8.380 nan 0.000 0.525 125 K N -1.058 119.276 120.400 -0.110 0.000 3.251 125 K HA -0.153 4.136 4.320 -0.052 0.000 0.282 125 K C 0.430 176.994 176.600 -0.060 0.000 1.201 125 K CA 0.741 56.986 56.287 -0.070 0.000 0.827 125 K CB -2.337 30.142 32.500 -0.035 0.000 1.286 125 K HN 0.660 nan 8.250 nan 0.000 0.503 126 S N 0.335 115.989 115.700 -0.076 0.000 2.500 126 S HA -0.165 4.274 4.470 -0.052 0.000 0.239 126 S C 1.422 176.006 174.600 -0.027 0.000 0.989 126 S CA 1.333 59.503 58.200 -0.049 0.000 0.951 126 S CB -0.165 62.998 63.200 -0.061 0.000 0.759 126 S HN 0.485 nan 8.310 nan 0.000 0.523 127 D N 1.703 122.079 120.400 -0.040 0.000 2.312 127 D HA -0.077 4.532 4.640 -0.052 0.000 0.211 127 D C 1.086 177.414 176.300 0.046 0.000 0.964 127 D CA 0.410 54.395 54.000 -0.025 0.000 0.877 127 D CB -0.340 40.418 40.800 -0.070 0.000 0.924 127 D HN 0.482 nan 8.370 nan 0.000 0.515 128 L N 1.821 123.079 121.223 0.057 0.000 2.998 128 L HA 0.280 4.589 4.340 -0.052 0.000 0.234 128 L C 2.147 179.076 176.870 0.099 0.000 1.350 128 L CA -0.457 54.453 54.840 0.117 0.000 1.202 128 L CB -0.118 41.953 42.059 0.021 0.000 1.583 128 L HN -0.044 nan 8.230 nan 0.000 0.456 129 R N -0.333 120.252 120.500 0.142 0.000 2.120 129 R HA -0.207 4.102 4.340 -0.052 0.000 0.234 129 R C 1.742 178.115 176.300 0.121 0.000 1.123 129 R CA 1.910 58.069 56.100 0.099 0.000 0.975 129 R CB -0.826 29.520 30.300 0.075 0.000 0.866 129 R HN 0.645 nan 8.270 nan 0.000 0.446 130 H N -0.188 118.883 119.070 0.003 0.000 2.559 130 H HA 0.149 4.674 4.556 -0.052 0.000 0.273 130 H C 1.211 176.545 175.328 0.011 0.000 1.000 130 H CA 0.491 56.543 56.048 0.006 0.000 1.195 130 H CB 0.075 29.838 29.762 0.003 0.000 1.368 130 H HN 0.193 nan 8.280 nan 0.000 0.592 131 L N 0.553 121.582 121.223 -0.322 0.000 3.122 131 L HA 0.230 4.538 4.340 -0.052 0.000 0.274 131 L C 0.654 177.465 176.870 -0.098 0.000 1.222 131 L CA -0.517 54.158 54.840 -0.275 0.000 1.028 131 L CB 0.290 42.118 42.059 -0.386 0.000 1.386 131 L HN 0.130 nan 8.230 nan 0.000 0.578 132 R N 1.327 121.804 120.500 -0.039 0.000 2.537 132 R HA 0.091 4.399 4.340 -0.052 0.000 0.281 132 R C 0.750 177.062 176.300 0.019 0.000 0.988 132 R CA 0.874 56.979 56.100 0.008 0.000 1.077 132 R CB 0.839 31.154 30.300 0.026 0.000 0.932 132 R HN 0.254 nan 8.270 nan 0.000 0.409 133 A N 4.435 127.287 122.820 0.053 0.000 2.390 133 A HA 0.219 4.508 4.320 -0.052 0.000 0.225 133 A C -0.497 177.159 177.584 0.121 0.000 1.232 133 A CA -0.156 51.926 52.037 0.076 0.000 0.964 133 A CB 0.845 19.913 19.000 0.112 0.000 1.064 133 A HN 0.392 nan 8.150 nan 0.000 0.525 134 V N 3.181 123.149 119.914 0.091 0.000 2.376 134 V HA 0.344 4.433 4.120 -0.052 0.000 0.287 134 V C -2.679 173.403 176.094 -0.020 0.000 1.015 134 V CA -1.904 60.398 62.300 0.004 0.000 0.834 134 V CB 1.583 33.352 31.823 -0.090 0.000 1.001 134 V HN 0.280 nan 8.190 nan 0.000 0.428 135 P HA 0.144 nan 4.420 nan 0.000 0.271 135 P C 0.898 178.184 177.300 -0.023 0.000 1.220 135 P CA 0.070 63.160 63.100 -0.016 0.000 0.768 135 P CB 1.250 32.940 31.700 -0.016 0.000 0.848 136 T N 1.417 116.004 114.554 0.054 0.000 2.665 136 T HA -0.164 4.154 4.350 -0.052 0.000 0.268 136 T C 1.207 175.917 174.700 0.018 0.000 1.035 136 T CA 1.745 63.922 62.100 0.128 0.000 1.151 136 T CB -0.581 68.401 68.868 0.190 0.000 0.862 136 T HN 0.495 nan 8.240 nan 0.000 0.438 137 D N 0.759 121.165 120.400 0.009 0.000 2.123 137 D HA -0.134 4.475 4.640 -0.052 0.000 0.196 137 D C 2.140 178.397 176.300 -0.071 0.000 0.992 137 D CA 1.277 55.266 54.000 -0.018 0.000 0.833 137 D CB -0.350 40.453 40.800 0.005 0.000 0.954 137 D HN 0.616 nan 8.370 nan 0.000 0.455 138 E N 1.013 121.168 120.200 -0.075 0.000 2.031 138 E HA -0.166 4.152 4.350 -0.052 0.000 0.193 138 E C 2.081 178.617 176.600 -0.107 0.000 0.994 138 E CA 1.296 57.658 56.400 -0.063 0.000 0.800 138 E CB -0.063 29.600 29.700 -0.061 0.000 0.752 138 E HN 0.142 nan 8.360 nan 0.000 0.447 139 A N 1.404 124.048 122.820 -0.292 0.000 1.883 139 A HA -0.234 4.054 4.320 -0.052 0.000 0.217 139 A C 2.280 179.520 177.584 -0.573 0.000 1.186 139 A CA 1.843 53.645 52.037 -0.392 0.000 0.624 139 A CB -0.712 18.023 19.000 -0.441 0.000 0.822 139 A HN 0.321 nan 8.150 nan 0.000 0.444 140 R N -0.442 119.563 120.500 -0.824 0.000 2.096 140 R HA -0.094 4.215 4.340 -0.052 0.000 0.235 140 R C 2.247 178.423 176.300 -0.207 0.000 1.127 140 R CA 1.495 57.199 56.100 -0.659 0.000 0.968 140 R CB -0.414 29.715 30.300 -0.284 0.000 0.861 140 R HN 0.444 nan 8.270 nan 0.000 0.440 141 A N 0.173 122.930 122.820 -0.105 0.000 1.933 141 A HA -0.177 4.111 4.320 -0.052 0.000 0.218 141 A C 1.974 179.571 177.584 0.021 0.000 1.175 141 A CA 1.233 53.259 52.037 -0.018 0.000 0.628 141 A CB -0.749 18.259 19.000 0.013 0.000 0.814 141 A HN 0.534 nan 8.150 nan 0.000 0.444 142 F N 0.988 120.897 119.950 -0.067 0.000 2.134 142 F HA -0.037 4.458 4.527 -0.053 0.000 0.299 142 F C 2.502 178.286 175.800 -0.026 0.000 1.097 142 F CA 1.164 59.148 58.000 -0.027 0.000 1.264 142 F CB -0.439 38.572 39.000 0.019 0.000 1.001 142 F HN 0.246 nan 8.300 nan 0.000 0.479 143 A N 0.317 123.153 122.820 0.027 0.000 1.877 143 A HA -0.182 4.107 4.320 -0.052 0.000 0.216 143 A C 2.173 179.711 177.584 -0.076 0.000 1.186 143 A CA 1.791 53.828 52.037 -0.001 0.000 0.620 143 A CB -0.819 18.253 19.000 0.122 0.000 0.822 143 A HN 0.451 nan 8.150 nan 0.000 0.443 144 E N -0.143 120.023 120.200 -0.058 0.000 2.038 144 E HA -0.238 4.081 4.350 -0.052 0.000 0.195 144 E C 1.989 178.533 176.600 -0.093 0.000 1.000 144 E CA 1.618 57.989 56.400 -0.048 0.000 0.803 144 E CB -0.378 29.305 29.700 -0.029 0.000 0.750 144 E HN 0.733 nan 8.360 nan 0.000 0.448 145 K N 0.513 120.827 120.400 -0.144 0.000 2.209 145 K HA -0.074 4.215 4.320 -0.052 0.000 0.204 145 K C 1.304 177.772 176.600 -0.219 0.000 1.048 145 K CA 0.886 57.073 56.287 -0.167 0.000 0.940 145 K CB 0.128 32.522 32.500 -0.176 0.000 0.729 145 K HN -0.001 nan 8.250 nan 0.000 0.451 146 N N -0.103 118.408 118.700 -0.314 0.000 2.280 146 N HA 0.024 4.733 4.740 -0.052 0.000 0.192 146 N C 0.169 175.591 175.510 -0.147 0.000 1.109 146 N CA 0.830 53.709 53.050 -0.285 0.000 0.855 146 N CB 1.137 39.341 38.487 -0.471 0.000 0.974 146 N HN 0.367 nan 8.380 nan 0.000 0.482 147 G N 1.448 110.186 108.800 -0.105 0.000 2.246 147 G HA2 -0.254 3.674 3.960 -0.052 0.000 0.273 147 G HA3 -0.254 3.674 3.960 -0.052 0.000 0.273 147 G C -0.264 174.623 174.900 -0.022 0.000 1.055 147 G CA 0.164 45.233 45.100 -0.052 0.000 0.851 147 G HN 0.245 nan 8.290 nan 0.000 0.500 148 L N -0.011 121.210 121.223 -0.004 0.000 2.342 148 L HA 0.628 4.937 4.340 -0.052 0.000 0.271 148 L C 0.788 177.722 176.870 0.106 0.000 1.008 148 L CA -1.035 53.839 54.840 0.057 0.000 0.818 148 L CB 1.962 44.077 42.059 0.093 0.000 1.296 148 L HN 0.126 nan 8.230 nan 0.000 0.427 149 S N 1.124 116.894 115.700 0.117 0.000 2.593 149 S HA 0.509 4.948 4.470 -0.052 0.000 0.269 149 S C -0.755 174.002 174.600 0.262 0.000 1.334 149 S CA -0.169 58.116 58.200 0.142 0.000 1.015 149 S CB 0.870 64.118 63.200 0.082 0.000 0.912 149 S HN 0.374 nan 8.310 nan 0.000 0.541 150 F N 1.466 121.465 119.950 0.082 0.000 2.601 150 F HA 0.805 5.300 4.527 -0.052 0.000 0.309 150 F C -1.004 174.851 175.800 0.091 0.000 1.089 150 F CA -1.027 57.041 58.000 0.113 0.000 0.940 150 F CB 0.996 40.075 39.000 0.131 0.000 1.273 150 F HN 0.529 nan 8.300 nan 0.000 0.450 151 I N 3.491 123.441 120.570 -1.034 0.000 2.800 151 I HA 0.261 4.399 4.170 -0.052 0.000 0.294 151 I C -1.830 173.809 176.117 -0.798 0.000 1.538 151 I CA -0.333 60.494 61.300 -0.787 0.000 1.010 151 I CB 2.172 40.004 38.000 -0.281 0.000 1.381 151 I HN 0.658 nan 8.210 nan 0.000 0.462 152 E N 4.247 124.126 120.200 -0.535 0.000 2.179 152 E HA 0.539 4.857 4.350 -0.052 0.000 0.275 152 E C -1.000 175.484 176.600 -0.194 0.000 0.945 152 E CA -0.567 55.642 56.400 -0.318 0.000 0.792 152 E CB 2.187 31.781 29.700 -0.177 0.000 1.125 152 E HN 0.629 nan 8.360 nan 0.000 0.397 153 T N -1.177 113.277 114.554 -0.167 0.000 2.864 153 T HA 0.556 4.874 4.350 -0.052 0.000 0.289 153 T C -0.409 174.218 174.700 -0.123 0.000 1.082 153 T CA -0.939 61.088 62.100 -0.121 0.000 1.009 153 T CB 1.791 70.600 68.868 -0.098 0.000 1.234 153 T HN 0.221 nan 8.240 nan 0.000 0.526 154 S N -0.513 115.114 115.700 -0.122 0.000 2.620 154 S HA 0.568 5.007 4.470 -0.052 0.000 0.244 154 S C 1.012 175.498 174.600 -0.190 0.000 1.192 154 S CA -0.156 57.954 58.200 -0.150 0.000 1.148 154 S CB 0.275 63.388 63.200 -0.145 0.000 1.106 154 S HN 1.124 nan 8.310 nan 0.000 0.474 155 A N 4.534 127.244 122.820 -0.183 0.000 2.019 155 A HA 0.060 4.349 4.320 -0.052 0.000 0.219 155 A C 1.837 179.154 177.584 -0.444 0.000 1.164 155 A CA 1.231 53.165 52.037 -0.172 0.000 0.644 155 A CB -0.485 18.510 19.000 -0.008 0.000 0.805 155 A HN 0.863 nan 8.150 nan 0.000 0.449 156 L N 0.126 120.888 121.223 -0.768 0.000 2.005 156 L HA -0.151 4.158 4.340 -0.052 0.000 0.207 156 L C 1.794 178.229 176.870 -0.725 0.000 1.072 156 L CA 2.354 56.323 54.840 -1.451 0.000 0.744 156 L CB -0.242 41.229 42.059 -0.980 0.000 0.895 156 L HN 0.575 nan 8.230 nan 0.000 0.433 157 D N -2.004 118.159 120.400 -0.395 0.000 2.369 157 D HA -0.002 4.607 4.640 -0.052 0.000 0.211 157 D C 1.188 177.389 176.300 -0.166 0.000 1.077 157 D CA 0.756 54.615 54.000 -0.235 0.000 0.842 157 D CB 0.406 41.108 40.800 -0.163 0.000 0.947 157 D HN 0.464 nan 8.370 nan 0.000 0.509 158 S N -2.349 113.244 115.700 -0.177 0.000 2.427 158 S HA -0.253 4.186 4.470 -0.052 0.000 0.253 158 S C 0.496 175.050 174.600 -0.077 0.000 1.246 158 S CA 0.885 59.019 58.200 -0.111 0.000 1.421 158 S CB -2.868 60.288 63.200 -0.074 0.000 1.769 158 S HN 0.310 nan 8.310 nan 0.000 0.620 159 T N 4.129 118.633 114.554 -0.083 0.000 2.800 159 T HA 0.256 4.575 4.350 -0.052 0.000 0.283 159 T C 0.910 175.582 174.700 -0.048 0.000 0.999 159 T CA 0.999 63.064 62.100 -0.060 0.000 1.176 159 T CB -0.207 68.622 68.868 -0.065 0.000 0.973 159 T HN 0.674 nan 8.240 nan 0.000 0.519 160 N N 1.013 119.699 118.700 -0.023 0.000 2.765 160 N HA -0.192 4.517 4.740 -0.052 0.000 0.248 160 N C 1.164 176.699 175.510 0.041 0.000 1.063 160 N CA 0.949 53.996 53.050 -0.004 0.000 0.862 160 N CB -1.558 36.907 38.487 -0.038 0.000 1.145 160 N HN 0.472 nan 8.380 nan 0.000 0.581 161 V N 0.474 120.414 119.914 0.043 0.000 2.270 161 V HA -0.202 3.887 4.120 -0.052 0.000 0.245 161 V C 2.335 178.620 176.094 0.318 0.000 1.043 161 V CA 2.346 64.719 62.300 0.123 0.000 1.014 161 V CB -0.354 31.459 31.823 -0.016 0.000 0.645 161 V HN 0.312 nan 8.190 nan 0.000 0.447 162 E N 0.738 121.065 120.200 0.212 0.000 2.153 162 E HA -0.158 4.161 4.350 -0.052 0.000 0.194 162 E C 2.048 178.774 176.600 0.210 0.000 0.988 162 E CA 1.519 58.059 56.400 0.232 0.000 0.811 162 E CB -0.436 29.344 29.700 0.133 0.000 0.746 162 E HN 0.523 nan 8.360 nan 0.000 0.466 163 A N 0.557 123.458 122.820 0.136 0.000 1.930 163 A HA 0.033 4.322 4.320 -0.052 0.000 0.217 163 A C 2.413 180.047 177.584 0.085 0.000 1.175 163 A CA 1.742 53.829 52.037 0.084 0.000 0.627 163 A CB -0.857 18.168 19.000 0.042 0.000 0.815 163 A HN 0.365 nan 8.150 nan 0.000 0.443 164 A N -1.140 121.760 122.820 0.133 0.000 1.933 164 A HA -0.018 4.271 4.320 -0.052 0.000 0.218 164 A C 2.008 179.649 177.584 0.094 0.000 1.175 164 A CA 1.584 53.695 52.037 0.122 0.000 0.628 164 A CB -0.669 18.449 19.000 0.196 0.000 0.814 164 A HN 0.607 nan 8.150 nan 0.000 0.444 165 F N 0.513 120.400 119.950 -0.104 0.000 2.075 165 F HA -0.171 4.324 4.527 -0.053 0.000 0.297 165 F C 2.442 178.113 175.800 -0.216 0.000 1.113 165 F CA 2.272 60.033 58.000 -0.399 0.000 1.218 165 F CB -0.629 38.014 39.000 -0.595 0.000 0.984 165 F HN 0.301 nan 8.300 nan 0.000 0.472 166 Q N 0.141 119.902 119.800 -0.065 0.000 2.096 166 Q HA -0.158 4.151 4.340 -0.052 0.000 0.204 166 Q C 2.050 177.958 176.000 -0.154 0.000 0.982 166 Q CA 2.712 58.433 55.803 -0.137 0.000 0.850 166 Q CB -0.813 27.921 28.738 -0.008 0.000 0.901 166 Q HN 0.450 nan 8.270 nan 0.000 0.422 167 T N 0.665 115.163 114.554 -0.092 0.000 2.643 167 T HA -0.140 4.179 4.350 -0.052 0.000 0.264 167 T C 1.724 176.353 174.700 -0.118 0.000 1.045 167 T CA 1.388 63.442 62.100 -0.078 0.000 1.155 167 T CB -0.447 68.400 68.868 -0.034 0.000 0.863 167 T HN 0.392 nan 8.240 nan 0.000 0.420 168 I N 0.641 121.125 120.570 -0.144 0.000 2.286 168 I HA -0.129 4.010 4.170 -0.052 0.000 0.248 168 I C 2.017 177.984 176.117 -0.250 0.000 1.115 168 I CA 1.211 62.413 61.300 -0.165 0.000 1.392 168 I CB -0.080 37.836 38.000 -0.141 0.000 1.065 168 I HN 0.237 nan 8.210 nan 0.000 0.418 169 L N -0.223 120.788 121.223 -0.353 0.000 2.056 169 L HA -0.202 4.106 4.340 -0.052 0.000 0.207 169 L C 2.459 179.177 176.870 -0.253 0.000 1.078 169 L CA 1.630 56.238 54.840 -0.387 0.000 0.749 169 L CB -0.988 40.762 42.059 -0.514 0.000 0.901 169 L HN 0.210 nan 8.230 nan 0.000 0.433 170 T N -0.676 113.769 114.554 -0.182 0.000 2.788 170 T HA -0.160 4.159 4.350 -0.052 0.000 0.268 170 T C 1.693 176.341 174.700 -0.086 0.000 1.044 170 T CA 1.209 63.256 62.100 -0.088 0.000 1.139 170 T CB -0.122 68.706 68.868 -0.067 0.000 0.867 170 T HN 0.417 nan 8.240 nan 0.000 0.454 171 E N 0.389 120.517 120.200 -0.121 0.000 2.152 171 E HA 0.020 4.339 4.350 -0.052 0.000 0.192 171 E C 2.030 178.532 176.600 -0.164 0.000 0.983 171 E CA 0.712 57.042 56.400 -0.115 0.000 0.818 171 E CB -0.112 29.530 29.700 -0.097 0.000 0.758 171 E HN 0.506 nan 8.360 nan 0.000 0.467 172 I N -0.027 120.394 120.570 -0.249 0.000 2.400 172 I HA -0.116 4.022 4.170 -0.052 0.000 0.248 172 I C 1.490 177.348 176.117 -0.431 0.000 1.109 172 I CA 0.145 61.215 61.300 -0.383 0.000 1.425 172 I CB -0.069 37.577 38.000 -0.590 0.000 1.094 172 I HN 0.043 nan 8.210 nan 0.000 0.425 173 Y N 0.000 119.994 120.300 -0.509 0.000 2.660 173 Y HA 0.000 4.518 4.550 -0.053 0.000 0.201 173 Y CA 0.000 57.887 58.100 -0.355 0.000 1.940 173 Y CB 0.000 38.334 38.460 -0.210 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758