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 1ftg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTESVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTWNIGE LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.662 176.600 0.104 0.000 0.988 2 K CA 0.000 56.329 56.287 0.070 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 K N -0.642 119.809 120.400 0.084 0.000 2.548 3 K HA 0.401 4.719 4.320 -0.003 0.000 0.209 3 K C 0.667 177.336 176.600 0.115 0.000 1.420 3 K CA -0.135 56.213 56.287 0.101 0.000 0.985 3 K CB 1.349 33.826 32.500 -0.038 0.000 1.249 3 K HN -0.130 nan 8.250 nan 0.000 0.557 4 I N 2.491 123.001 120.570 -0.100 0.000 2.362 4 I HA 0.321 4.489 4.170 -0.003 0.000 0.289 4 I C -0.285 175.568 176.117 -0.440 0.000 0.994 4 I CA -1.027 60.091 61.300 -0.302 0.000 1.158 4 I CB 1.882 39.536 38.000 -0.576 0.000 1.315 4 I HN 0.112 nan 8.210 nan 0.000 0.451 5 G N 7.045 115.342 108.800 -0.838 0.000 2.329 5 G HA2 0.473 4.431 3.960 -0.003 0.000 0.309 5 G HA3 0.473 4.431 3.960 -0.003 0.000 0.309 5 G C -0.898 173.838 174.900 -0.273 0.000 1.110 5 G CA -0.305 44.152 45.100 -1.073 0.000 0.923 5 G HN 0.369 nan 8.290 nan 0.000 0.430 6 L N 3.957 125.093 121.223 -0.145 0.000 2.277 6 L HA 0.642 4.980 4.340 -0.003 0.000 0.284 6 L C -1.444 175.498 176.870 0.121 0.000 1.028 6 L CA -1.911 52.996 54.840 0.113 0.000 0.835 6 L CB 0.002 42.148 42.059 0.144 0.000 1.215 6 L HN 0.301 nan 8.230 nan 0.000 0.425 7 F N 6.993 127.089 119.950 0.244 0.000 2.385 7 F HA 0.499 5.026 4.527 -0.001 0.000 0.360 7 F C -0.106 175.947 175.800 0.423 0.000 1.122 7 F CA -0.283 57.867 58.000 0.249 0.000 1.090 7 F CB 0.680 39.813 39.000 0.221 0.000 1.150 7 F HN 0.538 nan 8.300 nan 0.000 0.472 8 Y N 0.693 121.168 120.300 0.292 0.000 2.570 8 Y HA 0.959 5.508 4.550 -0.003 0.000 0.345 8 Y C -0.465 175.516 175.900 0.136 0.000 1.014 8 Y CA -1.997 56.282 58.100 0.300 0.000 1.063 8 Y CB 1.539 40.125 38.460 0.210 0.000 1.272 8 Y HN 0.620 nan 8.280 nan 0.000 0.477 9 G N 0.272 109.274 108.800 0.336 0.000 2.524 9 G HA2 0.549 4.507 3.960 -0.003 0.000 0.310 9 G HA3 0.549 4.507 3.960 -0.003 0.000 0.310 9 G C -1.620 173.470 174.900 0.317 0.000 1.279 9 G CA -0.957 44.218 45.100 0.126 0.000 0.974 9 G HN 0.848 nan 8.290 nan 0.000 0.484 10 T N -0.708 113.992 114.554 0.244 0.000 2.932 10 T HA 0.390 4.738 4.350 -0.003 0.000 0.318 10 T C 0.317 175.128 174.700 0.186 0.000 1.265 10 T CA -0.417 61.834 62.100 0.251 0.000 1.036 10 T CB 2.104 71.144 68.868 0.288 0.000 1.209 10 T HN 0.560 nan 8.240 nan 0.000 0.484 11 Q N 1.106 121.024 119.800 0.198 0.000 2.388 11 Q HA 0.130 4.468 4.340 -0.003 0.000 0.204 11 Q C 1.363 177.396 176.000 0.056 0.000 0.946 11 Q CA 1.061 56.939 55.803 0.125 0.000 0.880 11 Q CB 0.344 29.172 28.738 0.149 0.000 0.997 11 Q HN 0.794 nan 8.270 nan 0.000 0.552 12 T N -3.734 110.850 114.554 0.051 0.000 3.174 12 T HA 0.423 4.771 4.350 -0.003 0.000 0.269 12 T C 0.968 175.699 174.700 0.052 0.000 1.017 12 T CA 0.358 62.462 62.100 0.007 0.000 0.899 12 T CB 0.955 69.775 68.868 -0.078 0.000 1.077 12 T HN 0.517 nan 8.240 nan 0.000 0.552 13 G N 1.801 110.659 108.800 0.096 0.000 2.176 13 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.253 13 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.253 13 G C 0.867 175.822 174.900 0.091 0.000 0.979 13 G CA 0.497 45.654 45.100 0.095 0.000 0.641 13 G HN 0.553 nan 8.290 nan 0.000 0.530 14 K N -0.225 120.247 120.400 0.119 0.000 2.057 14 K HA 0.055 4.373 4.320 -0.003 0.000 0.206 14 K C 2.602 179.274 176.600 0.120 0.000 1.050 14 K CA 1.712 58.068 56.287 0.116 0.000 0.935 14 K CB -0.304 32.290 32.500 0.157 0.000 0.715 14 K HN 0.320 nan 8.250 nan 0.000 0.439 15 T N 0.786 115.435 114.554 0.158 0.000 2.881 15 T HA -0.152 4.196 4.350 -0.003 0.000 0.270 15 T C 1.643 176.384 174.700 0.069 0.000 1.068 15 T CA 1.241 63.459 62.100 0.196 0.000 1.131 15 T CB -0.055 68.913 68.868 0.167 0.000 0.871 15 T HN 0.360 nan 8.240 nan 0.000 0.479 16 E N 1.114 121.285 120.200 -0.048 0.000 2.076 16 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 16 E C 2.373 178.841 176.600 -0.220 0.000 0.979 16 E CA 1.245 57.429 56.400 -0.360 0.000 0.807 16 E CB -0.012 29.634 29.700 -0.090 0.000 0.761 16 E HN 0.574 nan 8.360 nan 0.000 0.454 17 S N 0.459 116.117 115.700 -0.071 0.000 2.383 17 S HA -0.146 4.322 4.470 -0.003 0.000 0.227 17 S C 2.218 176.784 174.600 -0.057 0.000 1.026 17 S CA 1.261 59.432 58.200 -0.048 0.000 0.981 17 S CB -0.708 62.487 63.200 -0.009 0.000 0.818 17 S HN 0.302 nan 8.310 nan 0.000 0.472 18 V N -0.042 119.851 119.914 -0.036 0.000 2.667 18 V HA 0.236 4.354 4.120 -0.003 0.000 0.252 18 V C 2.668 178.664 176.094 -0.163 0.000 1.065 18 V CA 1.038 63.288 62.300 -0.083 0.000 1.083 18 V CB -1.629 30.157 31.823 -0.062 0.000 0.692 18 V HN 0.530 nan 8.190 nan 0.000 0.468 19 A N 0.728 123.480 122.820 -0.114 0.000 1.930 19 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 19 A C 2.157 179.680 177.584 -0.103 0.000 1.175 19 A CA 1.804 53.777 52.037 -0.107 0.000 0.627 19 A CB -0.542 18.314 19.000 -0.241 0.000 0.815 19 A HN 0.665 nan 8.150 nan 0.000 0.443 20 E N -0.292 119.840 120.200 -0.114 0.000 2.106 20 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 20 E C 1.831 178.407 176.600 -0.040 0.000 0.984 20 E CA 1.070 57.431 56.400 -0.065 0.000 0.806 20 E CB -0.255 29.410 29.700 -0.060 0.000 0.750 20 E HN 0.700 nan 8.360 nan 0.000 0.458 21 I N 0.923 121.460 120.570 -0.054 0.000 2.252 21 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 21 I C 2.351 178.453 176.117 -0.025 0.000 1.102 21 I CA 0.944 62.218 61.300 -0.043 0.000 1.385 21 I CB -0.177 37.788 38.000 -0.058 0.000 1.064 21 I HN 0.095 nan 8.210 nan 0.000 0.414 22 I N 0.374 120.922 120.570 -0.035 0.000 2.226 22 I HA -0.301 3.867 4.170 -0.003 0.000 0.245 22 I C 2.840 179.075 176.117 0.197 0.000 1.100 22 I CA 1.128 62.465 61.300 0.061 0.000 1.374 22 I CB -0.474 37.542 38.000 0.028 0.000 1.057 22 I HN 0.239 nan 8.210 nan 0.000 0.413 23 R N 1.225 121.789 120.500 0.106 0.000 2.094 23 R HA -0.230 4.108 4.340 -0.003 0.000 0.239 23 R C 1.707 178.072 176.300 0.109 0.000 1.137 23 R CA 2.367 58.527 56.100 0.100 0.000 0.943 23 R CB -0.507 29.808 30.300 0.025 0.000 0.850 23 R HN 0.323 nan 8.270 nan 0.000 0.433 24 D N 0.235 120.668 120.400 0.054 0.000 2.178 24 D HA -0.153 4.485 4.640 -0.003 0.000 0.201 24 D C 1.815 178.132 176.300 0.029 0.000 0.980 24 D CA 1.095 55.115 54.000 0.033 0.000 0.842 24 D CB -0.189 40.615 40.800 0.007 0.000 0.948 24 D HN 0.308 nan 8.370 nan 0.000 0.472 25 E N -0.299 119.911 120.200 0.016 0.000 2.106 25 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 25 E C 1.703 178.239 176.600 -0.107 0.000 0.984 25 E CA 0.656 57.016 56.400 -0.067 0.000 0.806 25 E CB -0.311 29.311 29.700 -0.130 0.000 0.750 25 E HN 0.218 nan 8.360 nan 0.000 0.458 26 F N 0.061 119.991 119.950 -0.033 0.000 2.259 26 F HA 0.145 4.671 4.527 -0.003 0.000 0.298 26 F C 1.705 177.486 175.800 -0.032 0.000 1.088 26 F CA 1.121 59.101 58.000 -0.034 0.000 1.358 26 F CB -0.531 38.446 39.000 -0.039 0.000 1.040 26 F HN 0.202 nan 8.300 nan 0.000 0.505 27 G N 0.266 109.153 108.800 0.145 0.000 2.692 27 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.248 27 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.248 27 G C 0.360 175.299 174.900 0.065 0.000 1.340 27 G CA -0.123 45.020 45.100 0.073 0.000 0.896 27 G HN 0.425 nan 8.290 nan 0.000 0.570 28 N N -0.108 118.613 118.700 0.035 0.000 2.666 28 N HA -0.222 4.516 4.740 -0.003 0.000 0.248 28 N C 0.285 175.805 175.510 0.017 0.000 1.118 28 N CA 1.703 54.767 53.050 0.022 0.000 0.722 28 N CB -0.873 37.626 38.487 0.021 0.000 1.050 28 N HN 1.024 nan 8.380 nan 0.000 0.550 29 D N -1.194 119.218 120.400 0.019 0.000 2.829 29 D HA -0.161 4.477 4.640 -0.003 0.000 0.219 29 D C 0.986 177.283 176.300 -0.005 0.000 1.239 29 D CA 0.662 54.667 54.000 0.008 0.000 0.685 29 D CB -0.411 40.390 40.800 0.002 0.000 0.950 29 D HN 0.245 nan 8.370 nan 0.000 0.398 30 V N -0.169 119.738 119.914 -0.013 0.000 2.599 30 V HA -0.037 4.081 4.120 -0.003 0.000 0.245 30 V C 1.181 177.205 176.094 -0.117 0.000 1.046 30 V CA 1.097 63.361 62.300 -0.061 0.000 1.065 30 V CB 0.468 32.254 31.823 -0.062 0.000 0.703 30 V HN 0.449 nan 8.190 nan 0.000 0.464 31 V N 0.444 120.281 119.914 -0.128 0.000 2.472 31 V HA 0.708 4.826 4.120 -0.003 0.000 0.290 31 V C -0.190 175.853 176.094 -0.086 0.000 1.037 31 V CA 0.073 62.272 62.300 -0.167 0.000 0.908 31 V CB 1.546 33.216 31.823 -0.255 0.000 0.985 31 V HN 0.399 nan 8.190 nan 0.000 0.454 32 T N 6.279 120.784 114.554 -0.081 0.000 2.770 32 T HA 0.609 4.957 4.350 -0.003 0.000 0.283 32 T C -0.659 173.966 174.700 -0.124 0.000 0.988 32 T CA -0.669 61.384 62.100 -0.078 0.000 0.957 32 T CB 0.988 69.853 68.868 -0.005 0.000 0.930 32 T HN 0.657 nan 8.240 nan 0.000 0.443 33 L N 5.187 126.335 121.223 -0.126 0.000 2.380 33 L HA 0.400 4.738 4.340 -0.003 0.000 0.273 33 L C 0.566 177.287 176.870 -0.249 0.000 1.138 33 L CA 0.187 55.005 54.840 -0.037 0.000 0.832 33 L CB 0.206 42.318 42.059 0.087 0.000 1.124 33 L HN 0.728 nan 8.230 nan 0.000 0.454 34 H N 1.873 120.791 119.070 -0.253 0.000 2.970 34 H HA 0.142 4.696 4.556 -0.002 0.000 0.315 34 H C -1.012 173.978 175.328 -0.563 0.000 0.992 34 H CA -0.838 54.926 56.048 -0.474 0.000 1.363 34 H CB 1.856 30.971 29.762 -1.078 0.000 1.532 34 H HN 0.492 nan 8.280 nan 0.000 0.514 35 D N 3.309 123.413 120.400 -0.492 0.000 2.371 35 D HA -0.024 4.614 4.640 -0.003 0.000 0.256 35 D C 1.462 177.470 176.300 -0.487 0.000 1.193 35 D CA -0.196 53.289 54.000 -0.859 0.000 0.881 35 D CB 1.463 41.991 40.800 -0.453 0.000 1.143 35 D HN 0.375 nan 8.370 nan 0.000 0.473 36 V N 2.170 121.754 119.914 -0.549 0.000 3.078 36 V HA -0.148 3.970 4.120 -0.003 0.000 0.265 36 V C 1.904 177.801 176.094 -0.329 0.000 1.122 36 V CA 1.534 63.558 62.300 -0.460 0.000 1.141 36 V CB -1.149 30.124 31.823 -0.916 0.000 0.735 36 V HN 0.551 nan 8.190 nan 0.000 0.498 37 S N 1.610 117.149 115.700 -0.269 0.000 2.474 37 S HA -0.171 4.297 4.470 -0.003 0.000 0.235 37 S C 1.614 176.146 174.600 -0.113 0.000 0.997 37 S CA 1.034 59.137 58.200 -0.162 0.000 0.949 37 S CB -0.515 62.615 63.200 -0.117 0.000 0.766 37 S HN 0.937 nan 8.310 nan 0.000 0.517 38 Q N 0.009 119.741 119.800 -0.114 0.000 2.110 38 Q HA 0.688 5.026 4.340 -0.003 0.000 0.232 38 Q C 0.195 176.175 176.000 -0.032 0.000 0.810 38 Q CA -0.287 55.477 55.803 -0.064 0.000 1.083 38 Q CB 0.580 29.285 28.738 -0.056 0.000 1.193 38 Q HN 0.455 nan 8.270 nan 0.000 0.471 39 A N 0.896 123.694 122.820 -0.037 0.000 2.261 39 A HA 0.646 4.964 4.320 -0.003 0.000 0.323 39 A C -0.758 176.835 177.584 0.015 0.000 1.107 39 A CA -0.552 51.508 52.037 0.037 0.000 0.883 39 A CB 1.218 20.287 19.000 0.115 0.000 1.251 39 A HN 0.295 nan 8.150 nan 0.000 0.502 40 E N -0.674 119.553 120.200 0.045 0.000 2.227 40 E HA 0.342 4.690 4.350 -0.003 0.000 0.268 40 E C 0.425 177.023 176.600 -0.004 0.000 0.907 40 E CA -0.708 55.699 56.400 0.012 0.000 0.786 40 E CB 2.183 31.892 29.700 0.015 0.000 1.191 40 E HN 0.330 nan 8.360 nan 0.000 0.411 41 V N 2.528 122.426 119.914 -0.026 0.000 2.594 41 V HA -0.218 3.900 4.120 -0.003 0.000 0.253 41 V C 1.957 177.999 176.094 -0.086 0.000 1.069 41 V CA 2.694 64.964 62.300 -0.050 0.000 1.082 41 V CB -0.445 31.366 31.823 -0.020 0.000 0.680 41 V HN 0.942 nan 8.190 nan 0.000 0.469 42 T N -3.130 111.386 114.554 -0.063 0.000 3.007 42 T HA -0.154 4.194 4.350 -0.003 0.000 0.270 42 T C 1.442 176.103 174.700 -0.064 0.000 1.107 42 T CA 1.175 63.228 62.100 -0.078 0.000 1.118 42 T CB -0.507 68.327 68.868 -0.056 0.000 0.889 42 T HN 0.475 nan 8.240 nan 0.000 0.506 43 D N 1.531 121.923 120.400 -0.013 0.000 2.218 43 D HA 0.012 4.650 4.640 -0.003 0.000 0.204 43 D C 1.919 178.260 176.300 0.068 0.000 0.976 43 D CA 0.579 54.630 54.000 0.086 0.000 0.853 43 D CB -0.318 40.629 40.800 0.245 0.000 0.939 43 D HN 0.396 nan 8.370 nan 0.000 0.481 44 L N 0.198 121.298 121.223 -0.205 0.000 2.201 44 L HA -0.118 4.220 4.340 -0.003 0.000 0.212 44 L C 1.941 178.733 176.870 -0.130 0.000 1.105 44 L CA 0.734 55.381 54.840 -0.322 0.000 0.775 44 L CB -0.323 41.505 42.059 -0.385 0.000 0.913 44 L HN -0.013 nan 8.230 nan 0.000 0.440 45 N N -0.376 118.215 118.700 -0.181 0.000 2.381 45 N HA -0.168 4.570 4.740 -0.003 0.000 0.182 45 N C 1.033 176.461 175.510 -0.135 0.000 1.025 45 N CA 0.600 53.532 53.050 -0.197 0.000 0.888 45 N CB 0.171 38.541 38.487 -0.194 0.000 0.965 45 N HN 0.240 nan 8.380 nan 0.000 0.438 46 D N -0.916 119.405 120.400 -0.131 0.000 2.363 46 D HA -0.046 4.592 4.640 -0.003 0.000 0.220 46 D C -0.515 175.536 176.300 -0.415 0.000 0.994 46 D CA 0.819 54.646 54.000 -0.289 0.000 0.890 46 D CB 0.180 40.739 40.800 -0.401 0.000 0.906 46 D HN 0.311 nan 8.370 nan 0.000 0.530 47 Y N -0.386 119.905 120.300 -0.016 0.000 2.549 47 Y HA 0.287 4.834 4.550 -0.004 0.000 0.339 47 Y C 1.262 177.124 175.900 -0.065 0.000 1.053 47 Y CA -0.826 57.276 58.100 0.003 0.000 1.105 47 Y CB 1.576 40.075 38.460 0.066 0.000 1.258 47 Y HN -0.399 nan 8.280 nan 0.000 0.478 48 Q N 0.246 120.083 119.800 0.061 0.000 2.378 48 Q HA 0.235 4.573 4.340 -0.003 0.000 0.216 48 Q C -1.493 174.219 176.000 -0.479 0.000 0.892 48 Q CA 0.584 56.233 55.803 -0.256 0.000 0.931 48 Q CB 0.452 28.934 28.738 -0.427 0.000 1.086 48 Q HN 0.640 nan 8.270 nan 0.000 0.528 49 Y N -0.250 120.013 120.300 -0.062 0.000 2.361 49 Y HA 0.613 5.162 4.550 -0.002 0.000 0.337 49 Y C -0.772 174.965 175.900 -0.272 0.000 0.965 49 Y CA -0.904 56.998 58.100 -0.330 0.000 1.091 49 Y CB 1.446 39.456 38.460 -0.750 0.000 1.182 49 Y HN -0.195 nan 8.280 nan 0.000 0.450 50 L N 4.613 125.818 121.223 -0.029 0.000 2.409 50 L HA 0.653 4.991 4.340 -0.003 0.000 0.262 50 L C -1.075 175.855 176.870 0.099 0.000 0.992 50 L CA -0.750 54.102 54.840 0.020 0.000 0.817 50 L CB 2.794 44.901 42.059 0.079 0.000 1.350 50 L HN 0.555 nan 8.230 nan 0.000 0.411 51 I N 3.574 124.220 120.570 0.126 0.000 2.447 51 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 51 I C -0.829 175.431 176.117 0.239 0.000 1.023 51 I CA -0.588 60.844 61.300 0.221 0.000 1.083 51 I CB 2.131 40.325 38.000 0.324 0.000 1.245 51 I HN 0.296 nan 8.210 nan 0.000 0.434 52 I N 5.026 125.630 120.570 0.057 0.000 2.339 52 I HA 0.438 4.606 4.170 -0.003 0.000 0.290 52 I C 0.563 176.614 176.117 -0.111 0.000 0.994 52 I CA -0.218 61.101 61.300 0.032 0.000 1.191 52 I CB 1.371 39.236 38.000 -0.225 0.000 1.343 52 I HN 0.613 nan 8.210 nan 0.000 0.458 53 G N 4.835 113.557 108.800 -0.129 0.000 2.478 53 G HA2 0.535 4.493 3.960 -0.003 0.000 0.317 53 G HA3 0.535 4.493 3.960 -0.003 0.000 0.317 53 G C -1.326 173.424 174.900 -0.250 0.000 1.259 53 G CA -0.342 44.288 45.100 -0.783 0.000 0.933 53 G HN 0.675 nan 8.290 nan 0.000 0.478 54 C N 5.418 124.468 119.300 -0.416 0.000 2.832 54 C HA 0.685 5.143 4.460 -0.003 0.000 0.383 54 C C -2.542 172.273 174.990 -0.291 0.000 1.046 54 C CA -1.275 57.611 59.018 -0.221 0.000 1.242 54 C CB 1.955 29.422 27.740 -0.456 0.000 1.693 54 C HN 0.637 nan 8.230 nan 0.000 0.497 55 P HA 0.384 nan 4.420 nan 0.000 0.276 55 P C -0.869 176.137 177.300 -0.489 0.000 1.261 55 P CA 0.148 63.030 63.100 -0.364 0.000 0.800 55 P CB 1.086 32.689 31.700 -0.162 0.000 1.066 56 T N 1.183 115.238 114.554 -0.832 0.000 2.833 56 T HA 0.311 4.659 4.350 -0.003 0.000 0.297 56 T C -0.367 173.680 174.700 -1.088 0.000 1.015 56 T CA 0.047 61.704 62.100 -0.738 0.000 0.963 56 T CB 0.236 68.711 68.868 -0.654 0.000 0.955 56 T HN 0.505 nan 8.240 nan 0.000 0.449 57 W N 2.095 123.193 121.300 -0.337 0.000 2.079 57 W HA 0.258 4.916 4.660 -0.003 0.000 0.285 57 W C 0.152 176.580 176.519 -0.152 0.000 0.891 57 W CA -0.713 56.400 57.345 -0.387 0.000 1.308 57 W CB 0.594 29.962 29.460 -0.154 0.000 1.047 57 W HN 0.409 nan 8.180 nan 0.000 0.522 58 N N 1.634 120.370 118.700 0.062 0.000 2.392 58 N HA 0.281 5.018 4.740 -0.003 0.000 0.283 58 N C 0.004 175.582 175.510 0.113 0.000 1.003 58 N CA -0.442 52.686 53.050 0.130 0.000 0.892 58 N CB 2.074 40.607 38.487 0.076 0.000 1.193 58 N HN -0.050 nan 8.380 nan 0.000 0.487 59 I N 1.852 122.547 120.570 0.208 0.000 3.609 59 I HA 0.164 4.332 4.170 -0.003 0.000 0.305 59 I C 0.350 176.519 176.117 0.088 0.000 1.239 59 I CA 0.281 61.692 61.300 0.185 0.000 1.191 59 I CB -0.445 37.680 38.000 0.209 0.000 1.020 59 I HN 0.860 nan 8.210 nan 0.000 0.471 60 G N 1.026 109.855 108.800 0.047 0.000 4.657 60 G HA2 0.042 4.000 3.960 -0.003 0.000 0.224 60 G HA3 0.042 4.000 3.960 -0.003 0.000 0.224 60 G C -0.485 174.411 174.900 -0.007 0.000 1.018 60 G CA -0.480 44.629 45.100 0.015 0.000 1.236 60 G HN 0.401 nan 8.290 nan 0.000 0.677 61 E N -0.556 119.632 120.200 -0.020 0.000 2.416 61 E HA 0.624 4.972 4.350 -0.003 0.000 0.280 61 E C -1.733 174.830 176.600 -0.061 0.000 1.055 61 E CA -0.825 55.554 56.400 -0.035 0.000 0.825 61 E CB 1.948 31.651 29.700 0.006 0.000 1.312 61 E HN 0.089 nan 8.360 nan 0.000 0.452 62 L N 1.803 122.983 121.223 -0.071 0.000 2.344 62 L HA 0.337 4.675 4.340 -0.003 0.000 0.272 62 L C -0.394 176.492 176.870 0.026 0.000 1.035 62 L CA -0.253 54.545 54.840 -0.069 0.000 0.807 62 L CB 1.610 43.591 42.059 -0.130 0.000 1.237 62 L HN 0.526 nan 8.230 nan 0.000 0.442 63 Q N 1.540 121.381 119.800 0.068 0.000 2.262 63 Q HA -0.051 4.287 4.340 -0.003 0.000 0.298 63 Q C 1.186 177.274 176.000 0.146 0.000 1.083 63 Q CA 0.906 56.789 55.803 0.133 0.000 0.962 63 Q CB 0.904 29.758 28.738 0.192 0.000 1.104 63 Q HN 0.973 nan 8.270 nan 0.000 0.376 64 S N 4.335 120.095 115.700 0.100 0.000 2.425 64 S HA -0.297 4.171 4.470 -0.003 0.000 0.256 64 S C 1.017 175.655 174.600 0.064 0.000 1.101 64 S CA 2.066 60.310 58.200 0.073 0.000 1.188 64 S CB -0.341 62.890 63.200 0.052 0.000 1.085 64 S HN 0.770 nan 8.310 nan 0.000 0.439 65 D N 0.372 120.792 120.400 0.034 0.000 2.123 65 D HA -0.079 4.559 4.640 -0.003 0.000 0.196 65 D C 1.579 177.834 176.300 -0.074 0.000 0.992 65 D CA 1.291 55.255 54.000 -0.061 0.000 0.833 65 D CB -0.524 40.188 40.800 -0.147 0.000 0.954 65 D HN 0.691 nan 8.370 nan 0.000 0.455 66 W N 0.989 122.307 121.300 0.029 0.000 2.436 66 W HA -0.080 4.576 4.660 -0.006 0.000 0.284 66 W C 2.509 179.068 176.519 0.067 0.000 1.225 66 W CA 0.358 57.730 57.345 0.045 0.000 1.271 66 W CB 0.090 29.563 29.460 0.022 0.000 1.114 66 W HN -0.047 nan 8.180 nan 0.000 0.559 67 E N 0.123 120.484 120.200 0.268 0.000 2.058 67 E HA -0.148 4.199 4.350 -0.003 0.000 0.194 67 E C 2.384 179.099 176.600 0.191 0.000 0.997 67 E CA 2.088 58.594 56.400 0.176 0.000 0.801 67 E CB -0.925 28.829 29.700 0.090 0.000 0.746 67 E HN 0.122 nan 8.360 nan 0.000 0.450 68 G N 0.443 109.321 108.800 0.130 0.000 2.446 68 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 68 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 68 G C 1.505 176.475 174.900 0.117 0.000 1.168 68 G CA 0.979 46.136 45.100 0.095 0.000 0.771 68 G HN 0.326 nan 8.290 nan 0.000 0.551 69 L N -0.731 120.571 121.223 0.131 0.000 2.109 69 L HA 0.106 4.444 4.340 -0.003 0.000 0.207 69 L C 2.464 179.476 176.870 0.236 0.000 1.086 69 L CA 1.288 56.210 54.840 0.138 0.000 0.760 69 L CB -0.805 41.291 42.059 0.061 0.000 0.910 69 L HN 0.370 nan 8.230 nan 0.000 0.437 70 Y N 0.325 120.752 120.300 0.212 0.000 2.102 70 Y HA -0.397 4.153 4.550 -0.000 0.000 0.280 70 Y C 2.721 178.682 175.900 0.103 0.000 1.178 70 Y CA 2.214 60.415 58.100 0.169 0.000 1.146 70 Y CB -0.498 38.043 38.460 0.135 0.000 0.968 70 Y HN 0.402 nan 8.280 nan 0.000 0.504 71 S N -0.367 115.452 115.700 0.199 0.000 2.420 71 S HA -0.242 4.226 4.470 -0.003 0.000 0.237 71 S C 1.381 175.976 174.600 -0.007 0.000 1.023 71 S CA 1.711 59.962 58.200 0.085 0.000 0.991 71 S CB -0.460 62.811 63.200 0.119 0.000 0.792 71 S HN 0.689 nan 8.310 nan 0.000 0.488 72 E N 0.681 120.887 120.200 0.010 0.000 2.463 72 E HA 0.300 4.648 4.350 -0.003 0.000 0.193 72 E C 1.339 177.933 176.600 -0.009 0.000 1.041 72 E CA -0.230 56.169 56.400 -0.002 0.000 0.879 72 E CB -0.150 29.558 29.700 0.013 0.000 0.997 72 E HN 0.438 nan 8.360 nan 0.000 0.478 73 L N 1.197 122.395 121.223 -0.042 0.000 2.127 73 L HA -0.195 4.143 4.340 -0.003 0.000 0.211 73 L C 1.523 178.423 176.870 0.051 0.000 1.089 73 L CA 0.944 55.800 54.840 0.026 0.000 0.757 73 L CB -0.199 41.817 42.059 -0.073 0.000 0.899 73 L HN 0.155 nan 8.230 nan 0.000 0.434 74 D N 0.044 120.427 120.400 -0.027 0.000 2.351 74 D HA -0.157 4.481 4.640 -0.003 0.000 0.216 74 D C 1.183 177.481 176.300 -0.003 0.000 0.968 74 D CA 0.945 54.940 54.000 -0.008 0.000 0.899 74 D CB -0.068 40.713 40.800 -0.031 0.000 0.907 74 D HN 0.377 nan 8.370 nan 0.000 0.514 75 D N -0.143 120.249 120.400 -0.013 0.000 2.355 75 D HA -0.015 4.623 4.640 -0.003 0.000 0.218 75 D C 0.545 176.800 176.300 -0.075 0.000 1.004 75 D CA 0.169 54.147 54.000 -0.036 0.000 0.880 75 D CB 0.709 41.487 40.800 -0.036 0.000 0.911 75 D HN 0.058 nan 8.370 nan 0.000 0.528 76 V N 0.023 119.880 119.914 -0.096 0.000 2.604 76 V HA 0.291 4.409 4.120 -0.003 0.000 0.305 76 V C -1.254 174.676 176.094 -0.274 0.000 1.043 76 V CA -0.956 61.184 62.300 -0.267 0.000 0.888 76 V CB 2.521 34.042 31.823 -0.504 0.000 0.995 76 V HN -0.170 nan 8.190 nan 0.000 0.429 77 D N 4.719 124.955 120.400 -0.273 0.000 2.313 77 D HA 0.260 4.898 4.640 -0.003 0.000 0.239 77 D C 0.036 176.205 176.300 -0.219 0.000 1.142 77 D CA -0.115 53.802 54.000 -0.139 0.000 0.847 77 D CB 1.091 41.838 40.800 -0.088 0.000 1.082 77 D HN 0.608 nan 8.370 nan 0.000 0.480 78 F N 1.969 121.901 119.950 -0.030 0.000 2.732 78 F HA 0.146 4.671 4.527 -0.004 0.000 0.303 78 F C 0.878 176.664 175.800 -0.023 0.000 1.110 78 F CA -0.522 57.463 58.000 -0.026 0.000 1.355 78 F CB -0.234 38.757 39.000 -0.015 0.000 1.081 78 F HN 0.163 nan 8.300 nan 0.000 0.565 79 N N 0.479 119.247 118.700 0.113 0.000 2.411 79 N HA 0.283 5.021 4.740 -0.003 0.000 0.261 79 N C 1.192 176.719 175.510 0.029 0.000 1.248 79 N CA 1.262 54.349 53.050 0.063 0.000 0.885 79 N CB 0.328 38.835 38.487 0.033 0.000 1.062 79 N HN 0.374 nan 8.380 nan 0.000 0.471 80 G N 1.252 110.068 108.800 0.026 0.000 2.217 80 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.246 80 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.246 80 G C -0.054 174.828 174.900 -0.029 0.000 0.990 80 G CA -0.145 44.951 45.100 -0.006 0.000 0.627 80 G HN 0.509 nan 8.290 nan 0.000 0.522 81 K N -0.045 120.364 120.400 0.015 0.000 2.174 81 K HA 0.623 4.941 4.320 -0.003 0.000 0.275 81 K C -0.508 176.116 176.600 0.040 0.000 1.015 81 K CA -0.738 55.550 56.287 0.002 0.000 0.933 81 K CB 1.421 33.985 32.500 0.107 0.000 1.025 81 K HN 0.030 nan 8.250 nan 0.000 0.463 82 L N 2.899 124.140 121.223 0.030 0.000 2.272 82 L HA 0.301 4.639 4.340 -0.003 0.000 0.289 82 L C -0.763 176.274 176.870 0.278 0.000 1.032 82 L CA -0.368 54.583 54.840 0.185 0.000 0.810 82 L CB 1.645 43.919 42.059 0.359 0.000 1.205 82 L HN 0.309 nan 8.230 nan 0.000 0.422 83 V N 2.610 122.629 119.914 0.174 0.000 2.604 83 V HA 0.921 5.039 4.120 -0.003 0.000 0.305 83 V C 0.005 176.071 176.094 -0.046 0.000 1.043 83 V CA -0.762 61.567 62.300 0.047 0.000 0.888 83 V CB 1.541 33.302 31.823 -0.103 0.000 0.995 83 V HN 0.833 nan 8.190 nan 0.000 0.429 84 A N 3.528 126.286 122.820 -0.103 0.000 2.350 84 A HA 0.993 5.311 4.320 -0.003 0.000 0.318 84 A C -1.720 175.743 177.584 -0.201 0.000 1.132 84 A CA -0.548 51.498 52.037 0.013 0.000 0.811 84 A CB 1.505 20.550 19.000 0.076 0.000 1.313 84 A HN 0.740 nan 8.150 nan 0.000 0.454 85 Y N -0.739 119.834 120.300 0.455 0.000 2.524 85 Y HA 0.641 5.189 4.550 -0.005 0.000 0.347 85 Y C -0.563 175.446 175.900 0.182 0.000 1.005 85 Y CA -0.753 57.491 58.100 0.239 0.000 1.025 85 Y CB 2.181 40.655 38.460 0.024 0.000 1.275 85 Y HN 0.814 nan 8.280 nan 0.000 0.460 86 F N -0.676 119.267 119.950 -0.012 0.000 2.654 86 F HA 1.004 5.529 4.527 -0.003 0.000 0.308 86 F C -0.698 174.954 175.800 -0.247 0.000 1.108 86 F CA -1.130 56.681 58.000 -0.315 0.000 0.957 86 F CB 1.783 40.524 39.000 -0.432 0.000 1.309 86 F HN 0.673 nan 8.300 nan 0.000 0.446 87 G N 0.404 109.027 108.800 -0.295 0.000 2.646 87 G HA2 0.587 4.545 3.960 -0.003 0.000 0.291 87 G HA3 0.587 4.545 3.960 -0.003 0.000 0.291 87 G C -1.688 173.017 174.900 -0.326 0.000 1.445 87 G CA -0.487 44.382 45.100 -0.384 0.000 0.814 87 G HN 1.003 nan 8.290 nan 0.000 0.495 88 T N -1.961 112.404 114.554 -0.314 0.000 2.950 88 T HA 0.939 5.287 4.350 -0.003 0.000 0.288 88 T C 0.388 174.729 174.700 -0.598 0.000 1.035 88 T CA -0.144 61.792 62.100 -0.272 0.000 1.028 88 T CB 2.119 70.968 68.868 -0.033 0.000 1.109 88 T HN 2.061 nan 8.240 nan 0.000 0.514 89 G N -0.101 108.390 108.800 -0.515 0.000 2.342 89 G HA2 0.443 4.401 3.960 -0.003 0.000 0.297 89 G HA3 0.443 4.401 3.960 -0.003 0.000 0.297 89 G C -2.274 172.559 174.900 -0.113 0.000 1.313 89 G CA -0.707 43.895 45.100 -0.829 0.000 0.830 89 G HN 0.874 nan 8.290 nan 0.000 0.506 90 D N -0.447 119.989 120.400 0.061 0.000 2.440 90 D HA 0.290 4.928 4.640 -0.003 0.000 0.252 90 D C 1.517 177.969 176.300 0.255 0.000 1.180 90 D CA -0.429 53.772 54.000 0.335 0.000 0.894 90 D CB 1.373 42.528 40.800 0.592 0.000 1.111 90 D HN 0.536 nan 8.370 nan 0.000 0.544 91 Q N 2.941 122.636 119.800 -0.175 0.000 2.234 91 Q HA -0.150 4.188 4.340 -0.003 0.000 0.206 91 Q C 1.014 176.952 176.000 -0.103 0.000 0.980 91 Q CA 1.179 56.618 55.803 -0.606 0.000 0.869 91 Q CB 0.010 28.157 28.738 -0.985 0.000 0.912 91 Q HN 0.585 nan 8.270 nan 0.000 0.436 92 I N 0.813 121.389 120.570 0.010 0.000 2.429 92 I HA 0.006 4.174 4.170 -0.003 0.000 0.247 92 I C 2.346 178.500 176.117 0.061 0.000 1.099 92 I CA 0.867 62.193 61.300 0.043 0.000 1.422 92 I CB -0.336 37.688 38.000 0.041 0.000 1.112 92 I HN 0.340 nan 8.210 nan 0.000 0.430 93 G N -0.273 108.590 108.800 0.106 0.000 2.572 93 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.216 93 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.216 93 G C 0.449 175.217 174.900 -0.220 0.000 1.133 93 G CA 0.365 45.452 45.100 -0.021 0.000 0.791 93 G HN 0.363 nan 8.290 nan 0.000 0.538 94 Y N -0.156 120.216 120.300 0.120 0.000 2.517 94 Y HA 0.529 5.077 4.550 -0.003 0.000 0.330 94 Y C 1.670 177.656 175.900 0.143 0.000 0.917 94 Y CA -0.742 57.435 58.100 0.128 0.000 1.131 94 Y CB 0.460 39.000 38.460 0.134 0.000 1.175 94 Y HN 0.124 nan 8.280 nan 0.000 0.620 95 A N -0.189 122.745 122.820 0.190 0.000 1.948 95 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 95 A C 1.703 179.445 177.584 0.264 0.000 1.177 95 A CA 2.299 54.457 52.037 0.200 0.000 0.636 95 A CB -0.152 18.914 19.000 0.109 0.000 0.815 95 A HN 0.477 nan 8.150 nan 0.000 0.449 96 D N -1.312 119.209 120.400 0.202 0.000 2.349 96 D HA 0.054 4.692 4.640 -0.003 0.000 0.214 96 D C -0.114 176.307 176.300 0.202 0.000 1.063 96 D CA 0.378 54.491 54.000 0.187 0.000 0.847 96 D CB -0.070 40.796 40.800 0.111 0.000 0.933 96 D HN 0.589 nan 8.370 nan 0.000 0.513 97 N N -0.105 118.739 118.700 0.240 0.000 2.387 97 N HA 0.051 4.789 4.740 -0.003 0.000 0.259 97 N C -0.578 175.016 175.510 0.141 0.000 1.369 97 N CA -0.385 52.770 53.050 0.175 0.000 0.867 97 N CB 0.514 39.102 38.487 0.169 0.000 1.341 97 N HN -0.072 nan 8.380 nan 0.000 0.495 98 F N 2.989 122.939 119.950 0.000 0.000 2.557 98 F HA 0.051 4.577 4.527 -0.003 0.000 0.384 98 F C 0.708 176.289 175.800 -0.365 0.000 1.057 98 F CA 0.415 58.298 58.000 -0.195 0.000 1.169 98 F CB 0.206 39.066 39.000 -0.233 0.000 1.070 98 F HN 0.190 nan 8.300 nan 0.000 0.554 99 Q N 3.106 122.402 119.800 -0.839 0.000 2.503 99 Q HA -0.277 4.061 4.340 -0.003 0.000 0.267 99 Q C 0.853 176.543 176.000 -0.517 0.000 1.030 99 Q CA 1.100 56.379 55.803 -0.873 0.000 1.041 99 Q CB -1.881 26.107 28.738 -1.250 0.000 1.406 99 Q HN 0.765 nan 8.270 nan 0.000 0.524 100 D N 0.089 120.278 120.400 -0.353 0.000 2.149 100 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 100 D C 1.775 177.910 176.300 -0.274 0.000 0.990 100 D CA 1.632 55.489 54.000 -0.239 0.000 0.839 100 D CB -0.064 40.641 40.800 -0.158 0.000 0.948 100 D HN 0.537 nan 8.370 nan 0.000 0.460 101 A N 1.267 123.892 122.820 -0.325 0.000 1.873 101 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 101 A C 2.343 179.714 177.584 -0.356 0.000 1.193 101 A CA 1.918 53.757 52.037 -0.330 0.000 0.629 101 A CB -1.003 17.794 19.000 -0.339 0.000 0.826 101 A HN 0.459 nan 8.150 nan 0.000 0.447 102 I N -2.400 117.941 120.570 -0.382 0.000 2.493 102 I HA -0.022 4.146 4.170 -0.003 0.000 0.254 102 I C 2.180 178.047 176.117 -0.417 0.000 1.160 102 I CA 1.427 62.505 61.300 -0.370 0.000 1.445 102 I CB -1.001 36.813 38.000 -0.309 0.000 1.086 102 I HN 0.177 nan 8.210 nan 0.000 0.433 103 G N 2.107 110.708 108.800 -0.331 0.000 2.402 103 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.216 103 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.216 103 G C 1.691 176.449 174.900 -0.237 0.000 1.162 103 G CA 0.830 45.770 45.100 -0.267 0.000 0.777 103 G HN 0.443 nan 8.290 nan 0.000 0.539 104 I N 0.012 120.450 120.570 -0.219 0.000 2.252 104 I HA -0.101 4.067 4.170 -0.003 0.000 0.245 104 I C 2.546 178.607 176.117 -0.094 0.000 1.102 104 I CA 0.347 61.551 61.300 -0.160 0.000 1.385 104 I CB -0.172 37.689 38.000 -0.232 0.000 1.064 104 I HN 0.069 nan 8.210 nan 0.000 0.414 105 L N 0.524 121.639 121.223 -0.181 0.000 2.017 105 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 105 L C 2.579 179.336 176.870 -0.189 0.000 1.073 105 L CA 1.788 56.549 54.840 -0.131 0.000 0.745 105 L CB -1.241 40.651 42.059 -0.279 0.000 0.894 105 L HN 0.291 nan 8.230 nan 0.000 0.432 106 E N -0.107 119.810 120.200 -0.471 0.000 2.077 106 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 106 E C 2.066 178.521 176.600 -0.243 0.000 0.989 106 E CA 1.453 57.502 56.400 -0.584 0.000 0.800 106 E CB 0.094 29.194 29.700 -1.000 0.000 0.746 106 E HN 0.585 nan 8.360 nan 0.000 0.452 107 E N 0.329 120.421 120.200 -0.180 0.000 2.085 107 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 107 E C 2.079 178.641 176.600 -0.064 0.000 0.994 107 E CA 1.800 58.146 56.400 -0.089 0.000 0.801 107 E CB -0.029 29.635 29.700 -0.060 0.000 0.743 107 E HN -0.037 nan 8.360 nan 0.000 0.453 108 K N 0.715 121.082 120.400 -0.055 0.000 2.062 108 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 108 K C 1.886 178.389 176.600 -0.160 0.000 1.051 108 K CA 1.321 57.559 56.287 -0.082 0.000 0.941 108 K CB -0.308 32.134 32.500 -0.096 0.000 0.719 108 K HN 0.204 nan 8.250 nan 0.000 0.440 109 I N 1.079 121.504 120.570 -0.242 0.000 2.315 109 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 109 I C 2.112 178.069 176.117 -0.266 0.000 1.117 109 I CA 1.420 62.433 61.300 -0.479 0.000 1.404 109 I CB -0.379 37.268 38.000 -0.589 0.000 1.071 109 I HN 0.305 nan 8.210 nan 0.000 0.419 110 S N 0.185 115.813 115.700 -0.120 0.000 2.402 110 S HA -0.243 4.225 4.470 -0.003 0.000 0.229 110 S C 1.964 176.554 174.600 -0.016 0.000 1.021 110 S CA 0.811 58.988 58.200 -0.038 0.000 0.974 110 S CB -0.446 62.749 63.200 -0.007 0.000 0.800 110 S HN 0.505 nan 8.310 nan 0.000 0.484 111 Q N 1.435 121.217 119.800 -0.029 0.000 2.224 111 Q HA -0.022 4.316 4.340 -0.003 0.000 0.203 111 Q C 1.606 177.616 176.000 0.017 0.000 0.970 111 Q CA 0.828 56.627 55.803 -0.006 0.000 0.865 111 Q CB -0.097 28.633 28.738 -0.014 0.000 0.922 111 Q HN 0.557 nan 8.270 nan 0.000 0.445 112 R N -1.013 119.503 120.500 0.026 0.000 2.320 112 R HA 0.080 4.418 4.340 -0.003 0.000 0.211 112 R C 0.935 177.330 176.300 0.158 0.000 0.931 112 R CA 0.701 56.871 56.100 0.117 0.000 1.071 112 R CB 0.512 30.963 30.300 0.251 0.000 1.025 112 R HN 0.469 nan 8.270 nan 0.000 0.495 113 G N 0.061 108.921 108.800 0.099 0.000 2.192 113 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.193 113 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.193 113 G C 0.444 175.411 174.900 0.111 0.000 0.999 113 G CA -0.357 44.803 45.100 0.101 0.000 0.659 113 G HN 0.510 nan 8.290 nan 0.000 0.503 114 G N 0.179 109.041 108.800 0.103 0.000 2.442 114 G HA2 0.456 4.414 3.960 -0.003 0.000 0.249 114 G HA3 0.456 4.414 3.960 -0.003 0.000 0.249 114 G C -0.043 174.895 174.900 0.064 0.000 1.263 114 G CA 0.342 45.495 45.100 0.089 0.000 0.846 114 G HN 0.489 nan 8.290 nan 0.000 0.555 115 K N 1.538 121.980 120.400 0.069 0.000 2.263 115 K HA 0.308 4.626 4.320 -0.003 0.000 0.272 115 K C -0.054 176.576 176.600 0.049 0.000 1.033 115 K CA -0.431 55.887 56.287 0.052 0.000 0.884 115 K CB 0.580 33.106 32.500 0.044 0.000 1.107 115 K HN 0.404 nan 8.250 nan 0.000 0.460 116 T N 2.623 117.193 114.554 0.028 0.000 2.884 116 T HA 0.185 4.533 4.350 -0.003 0.000 0.298 116 T C -0.596 173.983 174.700 -0.203 0.000 0.998 116 T CA -0.435 61.663 62.100 -0.004 0.000 1.124 116 T CB 1.227 70.098 68.868 0.005 0.000 0.931 116 T HN 0.377 nan 8.240 nan 0.000 0.531 117 V N 1.719 121.526 119.914 -0.178 0.000 3.078 117 V HA 0.722 4.840 4.120 -0.003 0.000 0.311 117 V C 0.445 176.421 176.094 -0.196 0.000 1.138 117 V CA 0.370 62.509 62.300 -0.269 0.000 1.007 117 V CB 1.848 33.514 31.823 -0.261 0.000 1.045 117 V HN 1.149 nan 8.190 nan 0.000 0.432 118 G N 3.040 111.753 108.800 -0.145 0.000 2.171 118 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.238 118 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.238 118 G C -0.352 174.881 174.900 0.556 0.000 1.039 118 G CA 0.181 45.368 45.100 0.145 0.000 0.759 118 G HN 0.797 nan 8.290 nan 0.000 0.501 119 Y N -0.564 119.953 120.300 0.361 0.000 2.702 119 Y HA 0.391 4.939 4.550 -0.004 0.000 0.336 119 Y C 0.935 177.125 175.900 0.484 0.000 1.235 119 Y CA -0.639 57.669 58.100 0.347 0.000 1.492 119 Y CB 0.493 39.072 38.460 0.198 0.000 1.308 119 Y HN 0.343 nan 8.280 nan 0.000 0.589 120 W N 3.361 124.896 121.300 0.392 0.000 2.739 120 W HA 0.354 5.012 4.660 -0.004 0.000 0.331 120 W C -0.477 176.179 176.519 0.229 0.000 1.049 120 W CA -1.042 56.483 57.345 0.300 0.000 1.234 120 W CB 2.066 31.649 29.460 0.206 0.000 1.404 120 W HN 0.454 nan 8.180 nan 0.000 0.477 121 S N 1.869 117.336 115.700 -0.388 0.000 2.552 121 S HA -0.049 4.419 4.470 -0.003 0.000 0.289 121 S C 1.474 175.988 174.600 -0.143 0.000 1.304 121 S CA 0.997 59.010 58.200 -0.313 0.000 1.063 121 S CB 0.926 63.892 63.200 -0.391 0.000 0.848 121 S HN 0.525 nan 8.310 nan 0.000 0.499 122 T N 1.176 115.607 114.554 -0.206 0.000 3.113 122 T HA 0.076 4.424 4.350 -0.003 0.000 0.256 122 T C 0.360 175.239 174.700 0.298 0.000 1.131 122 T CA -0.063 61.924 62.100 -0.189 0.000 1.074 122 T CB -0.263 68.353 68.868 -0.419 0.000 0.944 122 T HN 0.569 nan 8.240 nan 0.000 0.516 123 D N 1.287 121.777 120.400 0.149 0.000 2.424 123 D HA 0.404 5.042 4.640 -0.003 0.000 0.244 123 D C 1.392 177.802 176.300 0.183 0.000 1.134 123 D CA 1.443 55.519 54.000 0.126 0.000 0.881 123 D CB 0.193 40.994 40.800 0.002 0.000 1.191 123 D HN 0.383 nan 8.370 nan 0.000 0.445 124 G N 1.895 110.755 108.800 0.100 0.000 2.159 124 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.227 124 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.227 124 G C -0.314 174.453 174.900 -0.221 0.000 0.986 124 G CA 0.130 45.187 45.100 -0.072 0.000 0.651 124 G HN 0.452 nan 8.290 nan 0.000 0.523 125 Y N -0.203 120.237 120.300 0.234 0.000 2.524 125 Y HA 0.656 5.204 4.550 -0.003 0.000 0.344 125 Y C -0.346 175.709 175.900 0.259 0.000 1.012 125 Y CA -1.244 57.029 58.100 0.289 0.000 1.068 125 Y CB 2.094 40.867 38.460 0.521 0.000 1.249 125 Y HN 0.035 nan 8.280 nan 0.000 0.468 126 D N 2.392 122.996 120.400 0.339 0.000 2.420 126 D HA 0.397 5.035 4.640 -0.003 0.000 0.255 126 D C -1.431 175.000 176.300 0.219 0.000 1.185 126 D CA -0.243 53.869 54.000 0.186 0.000 0.904 126 D CB 0.110 40.952 40.800 0.071 0.000 1.102 126 D HN 0.323 nan 8.370 nan 0.000 0.534 127 F N 1.573 121.526 119.950 0.004 0.000 2.789 127 F HA 0.565 5.089 4.527 -0.003 0.000 0.319 127 F C -0.021 175.807 175.800 0.046 0.000 1.168 127 F CA -0.905 57.092 58.000 -0.005 0.000 0.934 127 F CB 0.456 39.448 39.000 -0.014 0.000 1.375 127 F HN -0.069 nan 8.300 nan 0.000 0.480 128 N N -0.400 118.277 118.700 -0.038 0.000 2.638 128 N HA 0.165 4.903 4.740 -0.003 0.000 0.220 128 N C -0.965 174.505 175.510 -0.066 0.000 1.031 128 N CA 0.824 53.790 53.050 -0.141 0.000 1.062 128 N CB -0.064 38.426 38.487 0.005 0.000 1.406 128 N HN 0.719 nan 8.380 nan 0.000 0.495 129 D N -1.097 119.462 120.400 0.265 0.000 2.531 129 D HA 0.575 5.213 4.640 -0.003 0.000 0.244 129 D C -1.368 175.211 176.300 0.465 0.000 1.090 129 D CA -0.506 53.679 54.000 0.309 0.000 0.989 129 D CB 1.922 42.812 40.800 0.150 0.000 1.433 129 D HN 0.024 nan 8.370 nan 0.000 0.492 130 S N 0.313 116.213 115.700 0.332 0.000 2.560 130 S HA 0.232 4.700 4.470 -0.003 0.000 0.283 130 S C -0.234 174.424 174.600 0.097 0.000 1.141 130 S CA -0.638 57.682 58.200 0.199 0.000 0.902 130 S CB 1.043 64.376 63.200 0.222 0.000 1.104 130 S HN 0.398 nan 8.310 nan 0.000 0.454 131 K N 2.244 122.649 120.400 0.007 0.000 2.504 131 K HA 0.129 4.447 4.320 -0.003 0.000 0.195 131 K C 1.637 178.206 176.600 -0.050 0.000 1.036 131 K CA 0.935 57.206 56.287 -0.027 0.000 0.984 131 K CB -0.052 32.410 32.500 -0.063 0.000 0.788 131 K HN 0.583 nan 8.250 nan 0.000 0.488 132 A N 0.783 123.574 122.820 -0.048 0.000 2.178 132 A HA 0.042 4.360 4.320 -0.003 0.000 0.211 132 A C 0.584 178.224 177.584 0.093 0.000 1.157 132 A CA -0.124 51.887 52.037 -0.043 0.000 0.780 132 A CB 0.048 18.959 19.000 -0.149 0.000 0.828 132 A HN 0.167 nan 8.150 nan 0.000 0.476 133 L N 0.780 122.077 121.223 0.123 0.000 2.462 133 L HA 0.242 4.580 4.340 -0.003 0.000 0.272 133 L C 0.734 177.594 176.870 -0.016 0.000 1.166 133 L CA 0.288 55.171 54.840 0.072 0.000 0.880 133 L CB 0.216 42.352 42.059 0.128 0.000 1.142 133 L HN 0.133 nan 8.230 nan 0.000 0.473 134 R N 3.138 123.587 120.500 -0.085 0.000 2.508 134 R HA 0.257 4.595 4.340 -0.003 0.000 0.300 134 R C -0.408 175.808 176.300 -0.141 0.000 0.970 134 R CA -0.364 55.661 56.100 -0.125 0.000 1.102 134 R CB -0.552 29.615 30.300 -0.221 0.000 1.246 134 R HN 0.775 nan 8.270 nan 0.000 0.539 135 N N 0.175 118.800 118.700 -0.126 0.000 2.520 135 N HA -0.134 4.604 4.740 -0.003 0.000 0.277 135 N C 0.576 176.002 175.510 -0.141 0.000 1.292 135 N CA 1.150 54.129 53.050 -0.118 0.000 0.634 135 N CB -1.049 37.386 38.487 -0.086 0.000 0.903 135 N HN 0.470 nan 8.380 nan 0.000 0.537 136 G N 0.301 109.005 108.800 -0.159 0.000 2.491 136 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.203 136 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.203 136 G C -0.121 174.654 174.900 -0.208 0.000 1.052 136 G CA 0.288 45.294 45.100 -0.158 0.000 0.675 136 G HN 0.581 nan 8.290 nan 0.000 0.504 137 K N -0.294 119.962 120.400 -0.239 0.000 2.435 137 K HA 0.697 5.015 4.320 -0.003 0.000 0.251 137 K C -1.146 175.328 176.600 -0.209 0.000 0.954 137 K CA -0.895 55.257 56.287 -0.226 0.000 0.820 137 K CB 1.798 34.208 32.500 -0.149 0.000 1.292 137 K HN 0.003 nan 8.250 nan 0.000 0.436 138 F N 0.491 120.453 119.950 0.020 0.000 2.370 138 F HA 0.123 4.648 4.527 -0.004 0.000 0.324 138 F C 1.554 177.416 175.800 0.103 0.000 1.116 138 F CA -0.557 57.437 58.000 -0.010 0.000 1.123 138 F CB 0.953 39.913 39.000 -0.067 0.000 1.238 138 F HN 0.221 nan 8.300 nan 0.000 0.536 139 V N 1.209 121.292 119.914 0.282 0.000 3.078 139 V HA 0.117 4.235 4.120 -0.003 0.000 0.265 139 V C 0.796 177.135 176.094 0.407 0.000 1.122 139 V CA 1.802 64.304 62.300 0.337 0.000 1.141 139 V CB -0.743 31.109 31.823 0.048 0.000 0.735 139 V HN 0.870 nan 8.190 nan 0.000 0.498 140 G N -1.490 107.491 108.800 0.302 0.000 2.606 140 G HA2 0.429 4.387 3.960 -0.003 0.000 0.300 140 G HA3 0.429 4.387 3.960 -0.003 0.000 0.300 140 G C -1.647 173.166 174.900 -0.145 0.000 1.360 140 G CA -0.661 44.585 45.100 0.243 0.000 0.783 140 G HN 0.017 nan 8.290 nan 0.000 0.484 141 L N 1.338 122.072 121.223 -0.815 0.000 2.477 141 L HA 0.599 4.937 4.340 -0.003 0.000 0.272 141 L C 0.719 177.108 176.870 -0.802 0.000 1.157 141 L CA -0.010 54.046 54.840 -1.306 0.000 0.889 141 L CB 0.227 40.986 42.059 -2.167 0.000 1.158 141 L HN 0.845 nan 8.230 nan 0.000 0.473 142 A N 7.248 129.651 122.820 -0.695 0.000 2.249 142 A HA 0.653 4.971 4.320 -0.003 0.000 0.314 142 A C -0.702 176.746 177.584 -0.226 0.000 1.290 142 A CA -0.569 51.066 52.037 -0.670 0.000 0.893 142 A CB 0.142 18.394 19.000 -1.247 0.000 1.165 142 A HN 0.740 nan 8.150 nan 0.000 0.530 143 L N 1.818 122.919 121.223 -0.202 0.000 2.330 143 L HA 0.579 4.917 4.340 -0.003 0.000 0.271 143 L C -0.677 176.245 176.870 0.086 0.000 1.013 143 L CA -0.763 54.068 54.840 -0.015 0.000 0.816 143 L CB 2.102 44.126 42.059 -0.059 0.000 1.287 143 L HN 0.662 nan 8.230 nan 0.000 0.435 144 D N 0.923 121.422 120.400 0.165 0.000 2.336 144 D HA 0.137 4.775 4.640 -0.003 0.000 0.248 144 D C 0.166 176.557 176.300 0.152 0.000 1.326 144 D CA -0.267 53.854 54.000 0.201 0.000 0.973 144 D CB 1.622 42.586 40.800 0.274 0.000 1.255 144 D HN 0.443 nan 8.370 nan 0.000 0.558 145 E N 1.321 121.616 120.200 0.159 0.000 2.358 145 E HA -0.019 4.329 4.350 -0.003 0.000 0.195 145 E C 0.728 177.411 176.600 0.138 0.000 1.010 145 E CA 0.753 57.233 56.400 0.134 0.000 0.856 145 E CB 0.425 30.207 29.700 0.137 0.000 0.795 145 E HN 0.390 nan 8.360 nan 0.000 0.504 146 D N -0.587 119.924 120.400 0.184 0.000 2.213 146 D HA 0.011 4.649 4.640 -0.003 0.000 0.205 146 D C 1.027 177.398 176.300 0.119 0.000 0.961 146 D CA 0.697 54.796 54.000 0.165 0.000 0.853 146 D CB 0.136 41.080 40.800 0.240 0.000 0.967 146 D HN 0.152 nan 8.370 nan 0.000 0.496 147 N N -0.265 118.503 118.700 0.113 0.000 2.317 147 N HA 0.067 4.805 4.740 -0.003 0.000 0.199 147 N C 0.184 175.727 175.510 0.055 0.000 1.145 147 N CA 0.159 53.254 53.050 0.075 0.000 0.882 147 N CB 0.912 39.438 38.487 0.064 0.000 1.113 147 N HN 0.149 nan 8.380 nan 0.000 0.486 148 Q N 0.527 120.366 119.800 0.065 0.000 2.366 148 Q HA 0.190 4.528 4.340 -0.003 0.000 0.356 148 Q C 0.544 176.573 176.000 0.047 0.000 0.866 148 Q CA -0.148 55.681 55.803 0.042 0.000 1.109 148 Q CB 0.773 29.524 28.738 0.022 0.000 1.361 148 Q HN 0.172 nan 8.270 nan 0.000 0.404 149 S N -0.019 115.712 115.700 0.051 0.000 2.447 149 S HA -0.163 4.305 4.470 -0.003 0.000 0.233 149 S C 1.404 176.023 174.600 0.031 0.000 1.006 149 S CA 1.416 59.644 58.200 0.046 0.000 0.957 149 S CB -0.075 63.154 63.200 0.048 0.000 0.773 149 S HN 0.524 nan 8.310 nan 0.000 0.507 150 D N 1.723 122.139 120.400 0.027 0.000 2.347 150 D HA -0.031 4.607 4.640 -0.003 0.000 0.215 150 D C 1.606 177.918 176.300 0.021 0.000 0.976 150 D CA 0.408 54.421 54.000 0.021 0.000 0.884 150 D CB -0.348 40.462 40.800 0.017 0.000 0.915 150 D HN 0.508 nan 8.370 nan 0.000 0.526 151 L N -0.050 121.187 121.223 0.023 0.000 2.590 151 L HA 0.110 4.447 4.340 -0.003 0.000 0.227 151 L C 2.087 178.977 176.870 0.033 0.000 1.099 151 L CA 0.153 55.011 54.840 0.029 0.000 0.872 151 L CB -0.158 41.914 42.059 0.021 0.000 1.088 151 L HN -0.110 nan 8.230 nan 0.000 0.479 152 T N -0.050 114.517 114.554 0.022 0.000 2.665 152 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 152 T C 1.357 176.049 174.700 -0.013 0.000 1.035 152 T CA 1.905 64.005 62.100 0.001 0.000 1.151 152 T CB -0.158 68.712 68.868 0.003 0.000 0.862 152 T HN 0.289 nan 8.240 nan 0.000 0.438 153 D N 0.754 121.153 120.400 -0.001 0.000 2.117 153 D HA -0.087 4.551 4.640 -0.003 0.000 0.197 153 D C 2.061 178.366 176.300 0.009 0.000 0.987 153 D CA 0.844 54.841 54.000 -0.004 0.000 0.829 153 D CB -0.469 40.331 40.800 0.000 0.000 0.961 153 D HN 0.370 nan 8.370 nan 0.000 0.460 154 D N 0.213 120.632 120.400 0.032 0.000 2.144 154 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 154 D C 1.919 178.278 176.300 0.098 0.000 0.978 154 D CA 0.555 54.592 54.000 0.062 0.000 0.833 154 D CB 0.313 41.157 40.800 0.073 0.000 0.961 154 D HN 0.118 nan 8.370 nan 0.000 0.470 155 R N 0.230 120.779 120.500 0.082 0.000 2.073 155 R HA -0.071 4.267 4.340 -0.003 0.000 0.234 155 R C 2.669 178.916 176.300 -0.087 0.000 1.134 155 R CA 0.656 56.790 56.100 0.057 0.000 0.952 155 R CB -0.356 29.946 30.300 0.004 0.000 0.850 155 R HN 0.316 nan 8.270 nan 0.000 0.433 156 I N 0.980 121.500 120.570 -0.084 0.000 2.179 156 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 156 I C 2.621 178.741 176.117 0.005 0.000 1.088 156 I CA 1.367 62.627 61.300 -0.066 0.000 1.357 156 I CB -0.251 37.700 38.000 -0.082 0.000 1.051 156 I HN 0.139 nan 8.210 nan 0.000 0.409 157 K N 0.554 120.957 120.400 0.005 0.000 2.032 157 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 157 K C 2.286 178.914 176.600 0.046 0.000 1.048 157 K CA 1.901 58.189 56.287 0.003 0.000 0.927 157 K CB -0.007 32.499 32.500 0.011 0.000 0.712 157 K HN 0.175 nan 8.250 nan 0.000 0.441 158 S N -0.231 115.552 115.700 0.138 0.000 2.368 158 S HA -0.155 4.313 4.470 -0.003 0.000 0.224 158 S C 1.309 176.093 174.600 0.306 0.000 1.029 158 S CA 1.125 59.469 58.200 0.240 0.000 0.988 158 S CB -0.332 63.112 63.200 0.406 0.000 0.838 158 S HN 0.479 nan 8.310 nan 0.000 0.462 159 W N 2.268 123.580 121.300 0.021 0.000 2.381 159 W HA -0.059 4.599 4.660 -0.004 0.000 0.301 159 W C 1.982 178.461 176.519 -0.066 0.000 1.205 159 W CA 0.598 57.922 57.345 -0.034 0.000 1.285 159 W CB -0.600 28.654 29.460 -0.343 0.000 1.133 159 W HN -0.001 nan 8.180 nan 0.000 0.521 160 V N 1.057 120.922 119.914 -0.081 0.000 2.427 160 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 160 V C 2.475 178.345 176.094 -0.373 0.000 1.051 160 V CA 2.006 64.061 62.300 -0.408 0.000 1.048 160 V CB -1.621 29.900 31.823 -0.503 0.000 0.666 160 V HN 0.256 nan 8.190 nan 0.000 0.456 161 A N -0.583 122.126 122.820 -0.186 0.000 1.940 161 A HA -0.321 3.997 4.320 -0.003 0.000 0.219 161 A C 2.262 179.784 177.584 -0.104 0.000 1.176 161 A CA 2.219 54.182 52.037 -0.124 0.000 0.631 161 A CB -0.516 18.461 19.000 -0.039 0.000 0.814 161 A HN 0.625 nan 8.150 nan 0.000 0.446 162 Q N -0.355 119.398 119.800 -0.078 0.000 2.046 162 Q HA -0.104 4.233 4.340 -0.003 0.000 0.200 162 Q C 2.009 177.886 176.000 -0.204 0.000 0.975 162 Q CA 1.445 57.203 55.803 -0.075 0.000 0.836 162 Q CB -0.245 28.514 28.738 0.034 0.000 0.896 162 Q HN 0.652 nan 8.270 nan 0.000 0.428 163 L N 0.524 121.520 121.223 -0.378 0.000 2.127 163 L HA -0.205 4.133 4.340 -0.003 0.000 0.211 163 L C 2.497 179.278 176.870 -0.148 0.000 1.089 163 L CA 1.342 55.908 54.840 -0.456 0.000 0.757 163 L CB -0.335 41.420 42.059 -0.507 0.000 0.899 163 L HN 0.232 nan 8.230 nan 0.000 0.434 164 K N -0.588 119.755 120.400 -0.096 0.000 2.097 164 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 164 K C 2.292 178.904 176.600 0.019 0.000 1.049 164 K CA 1.513 57.810 56.287 0.017 0.000 0.933 164 K CB -0.062 32.386 32.500 -0.087 0.000 0.717 164 K HN 0.161 nan 8.250 nan 0.000 0.442 165 S N 0.961 116.643 115.700 -0.030 0.000 2.371 165 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 165 S C 1.719 176.318 174.600 -0.002 0.000 1.029 165 S CA 1.051 59.245 58.200 -0.009 0.000 0.978 165 S CB -0.039 63.151 63.200 -0.016 0.000 0.833 165 S HN 0.314 nan 8.310 nan 0.000 0.466 166 E N 0.284 120.444 120.200 -0.066 0.000 2.072 166 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 166 E C 1.301 177.918 176.600 0.028 0.000 0.985 166 E CA 0.966 57.315 56.400 -0.086 0.000 0.801 166 E CB -0.163 29.397 29.700 -0.233 0.000 0.750 166 E HN 0.388 nan 8.360 nan 0.000 0.452 167 F N 0.119 120.093 119.950 0.041 0.000 2.748 167 F HA 0.165 4.690 4.527 -0.004 0.000 0.299 167 F C 1.356 177.167 175.800 0.019 0.000 1.154 167 F CA 0.866 58.907 58.000 0.069 0.000 1.446 167 F CB -0.107 38.869 39.000 -0.041 0.000 1.112 167 F HN 0.020 nan 8.300 nan 0.000 0.584 168 G N 1.428 110.340 108.800 0.186 0.000 2.417 168 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.291 168 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.291 168 G C -0.541 174.391 174.900 0.054 0.000 1.094 168 G CA -0.141 45.024 45.100 0.108 0.000 1.146 168 G HN 0.232 nan 8.290 nan 0.000 0.519 169 L N 0.000 121.260 121.223 0.062 0.000 2.949 169 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 169 L CA 0.000 54.865 54.840 0.042 0.000 0.813 169 L CB 0.000 42.119 42.059 0.100 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502