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 2fpo_1_B DATA FIRST_RESID 10 DATA SEQUENCE GQIRIIGGQW RGRKLPVPDS PXXXXXTDRV RETLFNWLAP VIVDAQCLDC DATA SEQUENCE FAGSGALGLE ALSRYAAGAT LIEXDRAVSQ QLIKNLATLK AGNARVVNSN DATA SEQUENCE AXSFLAQKGT PHNIVFVDPP FRRGLLEETI NLLEDNGWLA DEALIYVESE DATA SEQUENCE VENGLPTVPA NWSLHREKVA GQVAYRLYQR EAQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 10 G C 0.000 174.886 174.900 -0.023 0.000 0.946 10 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 11 Q N 1.479 121.264 119.800 -0.024 0.000 2.320 11 Q HA 0.644 4.980 4.340 -0.006 0.000 0.272 11 Q C -1.674 174.306 176.000 -0.033 0.000 1.023 11 Q CA -0.913 54.872 55.803 -0.031 0.000 0.855 11 Q CB 2.655 31.376 28.738 -0.029 0.000 1.367 11 Q HN 0.816 nan 8.270 nan 0.000 0.406 12 I N 2.499 123.043 120.570 -0.042 0.000 2.441 12 I HA 0.625 4.791 4.170 -0.006 0.000 0.295 12 I C -1.393 174.695 176.117 -0.049 0.000 0.994 12 I CA -0.816 60.457 61.300 -0.045 0.000 1.144 12 I CB 1.381 39.350 38.000 -0.051 0.000 1.314 12 I HN 0.728 nan 8.210 nan 0.000 0.445 13 R N 6.817 127.289 120.500 -0.046 0.000 2.437 13 R HA 0.522 4.858 4.340 -0.006 0.000 0.310 13 R C -1.359 174.913 176.300 -0.048 0.000 0.955 13 R CA -0.730 55.344 56.100 -0.043 0.000 0.851 13 R CB 1.354 31.633 30.300 -0.035 0.000 1.161 13 R HN 0.665 nan 8.270 nan 0.000 0.446 14 I N 5.573 126.121 120.570 -0.037 0.000 2.556 14 I HA -0.003 4.164 4.170 -0.006 0.000 0.284 14 I C 1.206 177.295 176.117 -0.046 0.000 1.114 14 I CA 0.427 61.705 61.300 -0.037 0.000 1.418 14 I CB 1.130 39.151 38.000 0.036 0.000 1.394 14 I HN 0.730 nan 8.210 nan 0.000 0.552 15 I N 4.313 124.833 120.570 -0.084 0.000 2.429 15 I HA 0.164 4.331 4.170 -0.006 0.000 0.247 15 I C 1.304 177.379 176.117 -0.070 0.000 1.099 15 I CA 0.492 61.747 61.300 -0.074 0.000 1.422 15 I CB -0.334 37.614 38.000 -0.086 0.000 1.112 15 I HN 0.679 nan 8.210 nan 0.000 0.430 16 G N -0.757 107.978 108.800 -0.108 0.000 2.818 16 G HA2 0.587 4.543 3.960 -0.006 0.000 0.286 16 G HA3 0.587 4.543 3.960 -0.006 0.000 0.286 16 G C -0.257 174.562 174.900 -0.134 0.000 1.364 16 G CA -0.172 44.871 45.100 -0.094 0.000 0.938 16 G HN 0.483 nan 8.290 nan 0.000 0.490 17 G N -0.623 108.109 108.800 -0.113 0.000 2.584 17 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.229 17 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.229 17 G C 1.172 175.932 174.900 -0.233 0.000 1.320 17 G CA 1.067 46.048 45.100 -0.199 0.000 0.891 17 G HN 1.425 nan 8.290 nan 0.000 0.573 18 Q N -1.340 118.134 119.800 -0.543 0.000 2.226 18 Q HA -0.050 4.287 4.340 -0.006 0.000 0.204 18 Q C 1.300 177.137 176.000 -0.271 0.000 0.975 18 Q CA 2.046 57.576 55.803 -0.454 0.000 0.866 18 Q CB 0.053 28.326 28.738 -0.775 0.000 0.915 18 Q HN 0.680 nan 8.270 nan 0.000 0.440 19 W N 2.108 123.318 121.300 -0.150 0.000 3.102 19 W HA 0.353 5.012 4.660 -0.002 0.000 0.401 19 W C 0.103 176.562 176.519 -0.099 0.000 1.070 19 W CA -1.230 56.047 57.345 -0.113 0.000 1.921 19 W CB -0.406 28.979 29.460 -0.126 0.000 1.118 19 W HN 0.129 nan 8.180 nan 0.000 0.647 20 R N 0.986 121.521 120.500 0.058 0.000 2.500 20 R HA 0.153 4.489 4.340 -0.006 0.000 0.281 20 R C 1.490 177.810 176.300 0.032 0.000 0.953 20 R CA 2.128 58.240 56.100 0.020 0.000 1.108 20 R CB 0.044 30.341 30.300 -0.006 0.000 0.901 20 R HN 0.319 nan 8.270 nan 0.000 0.410 21 G N 3.334 112.142 108.800 0.013 0.000 2.234 21 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.260 21 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.260 21 G C 0.106 175.007 174.900 0.002 0.000 0.987 21 G CA 0.331 45.434 45.100 0.005 0.000 0.625 21 G HN 0.648 nan 8.290 nan 0.000 0.532 22 R N 0.644 121.153 120.500 0.015 0.000 2.543 22 R HA 0.478 4.814 4.340 -0.006 0.000 0.277 22 R C -0.059 176.217 176.300 -0.040 0.000 1.074 22 R CA 0.216 56.307 56.100 -0.014 0.000 1.076 22 R CB 0.521 30.808 30.300 -0.023 0.000 0.993 22 R HN 0.237 nan 8.270 nan 0.000 0.459 23 K N 3.162 123.530 120.400 -0.052 0.000 2.323 23 K HA 0.411 4.727 4.320 -0.006 0.000 0.259 23 K C -0.874 175.683 176.600 -0.072 0.000 0.947 23 K CA -0.473 55.781 56.287 -0.055 0.000 0.819 23 K CB 1.568 34.044 32.500 -0.041 0.000 1.109 23 K HN 0.246 nan 8.250 nan 0.000 0.429 24 L N 4.397 125.573 121.223 -0.078 0.000 2.365 24 L HA 0.534 4.870 4.340 -0.006 0.000 0.273 24 L C -2.276 174.553 176.870 -0.067 0.000 1.000 24 L CA -2.270 52.516 54.840 -0.089 0.000 0.819 24 L CB 1.807 43.796 42.059 -0.118 0.000 1.284 24 L HN 0.459 nan 8.230 nan 0.000 0.418 25 P HA 0.215 nan 4.420 nan 0.000 0.275 25 P C -1.007 176.266 177.300 -0.046 0.000 1.228 25 P CA -0.238 62.833 63.100 -0.048 0.000 0.786 25 P CB 1.585 33.258 31.700 -0.044 0.000 0.927 26 V N -0.239 119.654 119.914 -0.036 0.000 3.102 26 V HA 0.741 4.857 4.120 -0.006 0.000 0.312 26 V C -2.777 173.304 176.094 -0.022 0.000 1.135 26 V CA -2.842 59.440 62.300 -0.030 0.000 1.022 26 V CB 1.030 32.836 31.823 -0.027 0.000 1.056 26 V HN 0.291 nan 8.190 nan 0.000 0.436 27 P HA 0.269 nan 4.420 nan 0.000 0.274 27 P C -0.774 176.521 177.300 -0.008 0.000 1.246 27 P CA -0.104 62.989 63.100 -0.012 0.000 0.795 27 P CB 0.318 32.013 31.700 -0.009 0.000 1.006 28 D N 0.709 121.105 120.400 -0.006 0.000 2.608 28 D HA 0.100 4.736 4.640 -0.006 0.000 0.224 28 D C -0.663 175.638 176.300 0.001 0.000 1.123 28 D CA 0.330 54.328 54.000 -0.003 0.000 1.030 28 D CB -0.461 40.337 40.800 -0.003 0.000 1.093 28 D HN 0.100 nan 8.370 nan 0.000 0.497 29 S N 2.519 118.221 115.700 0.003 0.000 2.475 29 S HA 0.601 5.067 4.470 -0.006 0.000 0.298 29 S C -1.704 172.903 174.600 0.012 0.000 1.119 29 S CA -0.940 57.266 58.200 0.009 0.000 1.085 29 S CB 1.897 65.103 63.200 0.011 0.000 1.028 29 S HN 0.415 nan 8.310 nan 0.000 0.489 37 D N 0.271 120.645 120.400 -0.044 0.000 2.133 37 D HA -0.123 4.513 4.640 -0.006 0.000 0.195 37 D C 2.364 178.618 176.300 -0.077 0.000 0.997 37 D CA 2.088 56.055 54.000 -0.055 0.000 0.840 37 D CB 0.040 40.812 40.800 -0.047 0.000 0.947 37 D HN 0.621 nan 8.370 nan 0.000 0.452 38 R N 0.137 120.585 120.500 -0.087 0.000 2.075 38 R HA -0.053 4.283 4.340 -0.006 0.000 0.232 38 R C 2.069 178.246 176.300 -0.204 0.000 1.126 38 R CA 0.968 56.992 56.100 -0.126 0.000 0.963 38 R CB -0.887 29.346 30.300 -0.111 0.000 0.858 38 R HN 0.073 nan 8.270 nan 0.000 0.435 39 V N 1.914 121.701 119.914 -0.212 0.000 2.231 39 V HA -0.263 3.853 4.120 -0.006 0.000 0.248 39 V C 2.764 178.696 176.094 -0.269 0.000 1.054 39 V CA 2.212 64.333 62.300 -0.298 0.000 1.015 39 V CB -0.625 31.116 31.823 -0.137 0.000 0.638 39 V HN 0.374 nan 8.190 nan 0.000 0.444 40 R N -0.550 119.865 120.500 -0.141 0.000 2.096 40 R HA -0.238 4.099 4.340 -0.006 0.000 0.240 40 R C 2.442 178.746 176.300 0.006 0.000 1.139 40 R CA 2.001 58.081 56.100 -0.034 0.000 0.952 40 R CB -0.461 29.833 30.300 -0.009 0.000 0.854 40 R HN 0.643 nan 8.270 nan 0.000 0.436 41 E N -0.049 120.106 120.200 -0.075 0.000 2.058 41 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 41 E C 1.609 178.112 176.600 -0.162 0.000 0.997 41 E CA 1.844 58.201 56.400 -0.071 0.000 0.801 41 E CB 0.075 29.728 29.700 -0.080 0.000 0.746 41 E HN 0.270 nan 8.360 nan 0.000 0.450 42 T N 2.045 116.408 114.554 -0.317 0.000 2.652 42 T HA -0.203 4.143 4.350 -0.006 0.000 0.267 42 T C 1.855 176.019 174.700 -0.894 0.000 1.039 42 T CA 1.406 63.152 62.100 -0.591 0.000 1.153 42 T CB -0.446 67.994 68.868 -0.713 0.000 0.863 42 T HN 0.122 nan 8.240 nan 0.000 0.428 43 L N 0.538 121.269 121.223 -0.820 0.000 2.012 43 L HA -0.017 4.319 4.340 -0.006 0.000 0.210 43 L C 1.948 178.485 176.870 -0.555 0.000 1.073 43 L CA 1.797 56.147 54.840 -0.816 0.000 0.748 43 L CB -0.990 40.523 42.059 -0.910 0.000 0.891 43 L HN 0.212 nan 8.230 nan 0.000 0.431 44 F N -0.317 119.507 119.950 -0.210 0.000 2.407 44 F HA -0.084 4.437 4.527 -0.010 0.000 0.299 44 F C 2.211 177.999 175.800 -0.020 0.000 1.097 44 F CA 0.660 58.616 58.000 -0.073 0.000 1.422 44 F CB -0.709 38.241 39.000 -0.083 0.000 1.067 44 F HN 0.231 nan 8.300 nan 0.000 0.539 45 N N -0.422 118.303 118.700 0.041 0.000 2.084 45 N HA -0.197 4.540 4.740 -0.006 0.000 0.190 45 N C 1.707 177.337 175.510 0.201 0.000 1.030 45 N CA 1.328 54.427 53.050 0.081 0.000 0.849 45 N CB -0.662 37.838 38.487 0.022 0.000 1.012 45 N HN 0.209 nan 8.380 nan 0.000 0.423 46 W N 1.318 122.613 121.300 -0.008 0.000 2.342 46 W HA 0.053 4.708 4.660 -0.009 0.000 0.297 46 W C 1.873 178.401 176.519 0.016 0.000 1.213 46 W CA 0.357 57.703 57.345 0.001 0.000 1.251 46 W CB -1.006 28.450 29.460 -0.008 0.000 1.136 46 W HN 0.077 nan 8.180 nan 0.000 0.526 47 L N -0.240 121.104 121.223 0.201 0.000 2.558 47 L HA 0.121 4.457 4.340 -0.006 0.000 0.225 47 L C 2.476 179.438 176.870 0.152 0.000 1.128 47 L CA 0.414 55.333 54.840 0.130 0.000 0.868 47 L CB -1.008 41.063 42.059 0.020 0.000 1.006 47 L HN -0.161 nan 8.230 nan 0.000 0.454 48 A N 1.719 124.638 122.820 0.165 0.000 1.927 48 A HA -0.172 4.145 4.320 -0.006 0.000 0.220 48 A C -0.069 177.583 177.584 0.113 0.000 1.185 48 A CA 1.947 54.073 52.037 0.148 0.000 0.639 48 A CB -1.773 17.303 19.000 0.127 0.000 0.820 48 A HN 0.335 nan 8.150 nan 0.000 0.451 49 P HA 0.021 nan 4.420 nan 0.000 0.237 49 P C 0.824 178.160 177.300 0.060 0.000 1.178 49 P CA 1.481 64.624 63.100 0.071 0.000 0.766 49 P CB -0.092 31.646 31.700 0.063 0.000 0.876 50 V N -5.148 114.809 119.914 0.072 0.000 3.502 50 V HA 0.217 4.333 4.120 -0.006 0.000 0.288 50 V C 1.851 177.991 176.094 0.077 0.000 1.461 50 V CA -0.122 62.211 62.300 0.054 0.000 1.029 50 V CB -0.613 31.226 31.823 0.026 0.000 0.843 50 V HN -0.137 nan 8.190 nan 0.000 0.438 51 I N 1.529 122.171 120.570 0.119 0.000 2.315 51 I HA 0.076 4.242 4.170 -0.006 0.000 0.248 51 I C 1.031 177.232 176.117 0.140 0.000 1.117 51 I CA 1.093 62.492 61.300 0.165 0.000 1.404 51 I CB 0.149 38.302 38.000 0.255 0.000 1.071 51 I HN 0.143 nan 8.210 nan 0.000 0.419 52 V N 3.574 123.558 119.914 0.116 0.000 2.529 52 V HA 0.029 4.146 4.120 -0.006 0.000 0.292 52 V C 0.629 176.769 176.094 0.077 0.000 1.028 52 V CA 0.504 62.867 62.300 0.105 0.000 1.074 52 V CB 0.116 31.974 31.823 0.060 0.000 0.958 52 V HN 0.526 nan 8.190 nan 0.000 0.481 53 D N 1.485 121.935 120.400 0.083 0.000 3.076 53 D HA -0.172 4.465 4.640 -0.006 0.000 0.218 53 D C 0.468 176.805 176.300 0.061 0.000 1.156 53 D CA 1.389 55.427 54.000 0.062 0.000 0.921 53 D CB -1.014 39.809 40.800 0.037 0.000 1.113 53 D HN 0.918 nan 8.370 nan 0.000 0.418 54 A N -0.026 122.841 122.820 0.079 0.000 2.371 54 A HA 0.436 4.752 4.320 -0.006 0.000 0.257 54 A C 0.582 178.222 177.584 0.092 0.000 1.089 54 A CA -0.066 52.016 52.037 0.074 0.000 0.794 54 A CB 0.778 19.826 19.000 0.080 0.000 1.029 54 A HN -0.015 nan 8.150 nan 0.000 0.488 55 Q N 0.563 120.415 119.800 0.087 0.000 2.331 55 Q HA 0.368 4.704 4.340 -0.006 0.000 0.257 55 Q C -1.185 174.951 176.000 0.227 0.000 0.957 55 Q CA 0.051 55.938 55.803 0.140 0.000 0.923 55 Q CB 1.054 29.830 28.738 0.063 0.000 1.212 55 Q HN 0.747 nan 8.270 nan 0.000 0.443 56 C N 3.759 123.203 119.300 0.241 0.000 2.382 56 C HA 0.659 5.115 4.460 -0.006 0.000 0.327 56 C C -0.231 174.791 174.990 0.054 0.000 1.250 56 C CA -0.953 58.140 59.018 0.125 0.000 1.707 56 C CB 0.742 28.598 27.740 0.193 0.000 2.272 56 C HN 0.716 nan 8.230 nan 0.000 0.506 57 L N 3.290 124.390 121.223 -0.205 0.000 2.349 57 L HA 0.574 4.911 4.340 -0.006 0.000 0.278 57 L C -0.886 175.930 176.870 -0.090 0.000 0.996 57 L CA 0.314 54.956 54.840 -0.329 0.000 0.825 57 L CB 1.068 42.670 42.059 -0.761 0.000 1.243 57 L HN 0.641 nan 8.230 nan 0.000 0.412 58 D N 3.665 124.092 120.400 0.045 0.000 2.392 58 D HA 0.234 4.870 4.640 -0.006 0.000 0.228 58 D C 0.510 176.774 176.300 -0.060 0.000 1.074 58 D CA -0.273 53.840 54.000 0.187 0.000 0.838 58 D CB 1.549 42.516 40.800 0.279 0.000 1.067 58 D HN 0.757 nan 8.370 nan 0.000 0.511 59 C N 3.029 122.270 119.300 -0.099 0.000 2.464 59 C HA 0.104 4.560 4.460 -0.006 0.000 0.278 59 C C 0.778 175.288 174.990 -0.800 0.000 1.375 59 C CA -0.041 58.697 59.018 -0.466 0.000 1.761 59 C CB -1.004 26.441 27.740 -0.492 0.000 1.944 59 C HN 0.529 nan 8.230 nan 0.000 0.509 60 F N -0.440 119.495 119.950 -0.025 0.000 2.794 60 F HA 0.440 4.964 4.527 -0.006 0.000 0.353 60 F C 0.968 176.761 175.800 -0.012 0.000 1.371 60 F CA -0.241 57.737 58.000 -0.037 0.000 1.173 60 F CB -0.164 38.812 39.000 -0.041 0.000 1.693 60 F HN -0.018 nan 8.300 nan 0.000 0.606 61 A N 0.860 123.714 122.820 0.057 0.000 2.066 61 A HA 0.368 4.685 4.320 -0.006 0.000 0.218 61 A C 2.060 179.665 177.584 0.035 0.000 1.157 61 A CA 1.191 53.251 52.037 0.040 0.000 0.670 61 A CB -0.928 18.064 19.000 -0.014 0.000 0.804 61 A HN 0.968 nan 8.150 nan 0.000 0.453 62 G N -0.723 108.102 108.800 0.042 0.000 2.634 62 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.309 62 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.309 62 G C 1.055 175.958 174.900 0.004 0.000 1.265 62 G CA 0.693 45.811 45.100 0.030 0.000 0.998 62 G HN 0.758 nan 8.290 nan 0.000 0.551 63 S N 1.517 117.215 115.700 -0.003 0.000 2.603 63 S HA 0.372 4.838 4.470 -0.006 0.000 0.220 63 S C 1.824 176.406 174.600 -0.031 0.000 0.967 63 S CA 1.558 59.746 58.200 -0.020 0.000 0.920 63 S CB -0.237 62.950 63.200 -0.022 0.000 0.773 63 S HN 2.411 nan 8.310 nan 0.000 0.529 64 G N 0.763 109.548 108.800 -0.026 0.000 2.132 64 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.234 64 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.234 64 G C 0.883 175.750 174.900 -0.055 0.000 0.989 64 G CA 0.328 45.408 45.100 -0.034 0.000 0.676 64 G HN 0.582 nan 8.290 nan 0.000 0.522 65 A N -0.124 122.662 122.820 -0.057 0.000 1.884 65 A HA -0.004 4.312 4.320 -0.006 0.000 0.219 65 A C 2.478 179.987 177.584 -0.125 0.000 1.197 65 A CA 2.148 54.138 52.037 -0.078 0.000 0.637 65 A CB -0.395 18.572 19.000 -0.055 0.000 0.827 65 A HN 0.975 nan 8.150 nan 0.000 0.450 66 L N -1.384 119.744 121.223 -0.158 0.000 2.068 66 L HA -0.001 4.335 4.340 -0.006 0.000 0.204 66 L C 2.911 179.630 176.870 -0.252 0.000 1.076 66 L CA 0.988 55.653 54.840 -0.293 0.000 0.753 66 L CB -1.096 40.550 42.059 -0.688 0.000 0.910 66 L HN 0.476 nan 8.230 nan 0.000 0.439 67 G N 0.582 109.305 108.800 -0.128 0.000 2.421 67 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.216 67 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.216 67 G C 1.649 176.577 174.900 0.048 0.000 1.171 67 G CA 0.566 45.697 45.100 0.052 0.000 0.775 67 G HN 0.184 nan 8.290 nan 0.000 0.543 68 L N 0.028 121.254 121.223 0.005 0.000 2.083 68 L HA -0.060 4.276 4.340 -0.006 0.000 0.209 68 L C 2.775 179.659 176.870 0.022 0.000 1.083 68 L CA 1.467 56.343 54.840 0.060 0.000 0.752 68 L CB -0.356 41.704 42.059 0.002 0.000 0.899 68 L HN 0.243 nan 8.230 nan 0.000 0.433 69 E N 0.526 120.611 120.200 -0.193 0.000 2.051 69 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 69 E C 2.177 178.432 176.600 -0.576 0.000 0.991 69 E CA 1.445 57.555 56.400 -0.483 0.000 0.799 69 E CB -0.134 29.056 29.700 -0.850 0.000 0.748 69 E HN 0.355 nan 8.360 nan 0.000 0.449 70 A N 0.523 123.127 122.820 -0.359 0.000 1.892 70 A HA -0.212 4.104 4.320 -0.006 0.000 0.218 70 A C 2.311 179.875 177.584 -0.033 0.000 1.188 70 A CA 1.784 53.846 52.037 0.042 0.000 0.631 70 A CB -0.920 18.344 19.000 0.440 0.000 0.822 70 A HN 0.349 nan 8.150 nan 0.000 0.447 71 L N -0.984 120.224 121.223 -0.026 0.000 2.093 71 L HA -0.140 4.196 4.340 -0.006 0.000 0.208 71 L C 2.879 179.417 176.870 -0.554 0.000 1.085 71 L CA 1.376 56.157 54.840 -0.099 0.000 0.755 71 L CB -0.450 41.710 42.059 0.167 0.000 0.904 71 L HN 0.475 nan 8.230 nan 0.000 0.435 72 S N 0.054 115.390 115.700 -0.606 0.000 2.383 72 S HA -0.146 4.320 4.470 -0.006 0.000 0.229 72 S C 1.812 175.845 174.600 -0.945 0.000 1.030 72 S CA 1.227 58.833 58.200 -0.989 0.000 1.002 72 S CB -0.097 62.862 63.200 -0.402 0.000 0.829 72 S HN 0.348 nan 8.310 nan 0.000 0.467 73 R N -0.401 119.775 120.500 -0.540 0.000 2.423 73 R HA 0.169 4.506 4.340 -0.006 0.000 0.248 73 R C -0.591 175.680 176.300 -0.049 0.000 1.019 73 R CA 0.053 56.000 56.100 -0.254 0.000 1.119 73 R CB -0.252 29.988 30.300 -0.100 0.000 1.176 73 R HN 0.496 nan 8.270 nan 0.000 0.526 74 Y N -2.217 117.976 120.300 -0.178 0.000 4.134 74 Y HA -0.301 4.246 4.550 -0.006 0.000 0.234 74 Y C 0.504 176.378 175.900 -0.043 0.000 1.200 74 Y CA 0.054 58.079 58.100 -0.124 0.000 1.958 74 Y CB -2.462 35.937 38.460 -0.101 0.000 1.605 74 Y HN 0.264 nan 8.280 nan 0.000 0.690 75 A N 0.578 123.433 122.820 0.060 0.000 2.520 75 A HA 0.522 4.839 4.320 -0.006 0.000 0.235 75 A C 1.482 179.117 177.584 0.084 0.000 1.065 75 A CA 0.469 52.565 52.037 0.100 0.000 0.764 75 A CB 0.351 19.430 19.000 0.132 0.000 1.002 75 A HN 0.983 nan 8.150 nan 0.000 0.502 76 A N 1.796 124.670 122.820 0.091 0.000 1.968 76 A HA 0.447 4.763 4.320 -0.006 0.000 0.217 76 A C 1.234 178.869 177.584 0.085 0.000 1.169 76 A CA 1.649 53.733 52.037 0.079 0.000 0.638 76 A CB -0.427 18.612 19.000 0.066 0.000 0.812 76 A HN 2.275 nan 8.150 nan 0.000 0.446 77 G N -3.112 105.752 108.800 0.106 0.000 2.579 77 G HA2 0.642 4.598 3.960 -0.006 0.000 0.292 77 G HA3 0.642 4.598 3.960 -0.006 0.000 0.292 77 G C -1.346 173.648 174.900 0.156 0.000 1.484 77 G CA 0.127 45.300 45.100 0.121 0.000 0.813 77 G HN 1.204 nan 8.290 nan 0.000 0.515 78 A N 0.327 123.240 122.820 0.155 0.000 2.437 78 A HA 0.808 5.124 4.320 -0.006 0.000 0.293 78 A C -0.348 177.312 177.584 0.128 0.000 1.038 78 A CA -0.477 51.659 52.037 0.164 0.000 0.708 78 A CB 1.657 20.760 19.000 0.172 0.000 1.251 78 A HN 0.915 nan 8.150 nan 0.000 0.409 79 T N 3.341 117.964 114.554 0.116 0.000 2.744 79 T HA 0.557 4.903 4.350 -0.006 0.000 0.291 79 T C -0.301 174.362 174.700 -0.061 0.000 0.957 79 T CA 0.078 62.201 62.100 0.038 0.000 1.002 79 T CB 0.050 68.984 68.868 0.109 0.000 0.919 79 T HN 0.442 nan 8.240 nan 0.000 0.468 80 L N 4.907 126.074 121.223 -0.094 0.000 2.325 80 L HA 0.580 4.916 4.340 -0.006 0.000 0.281 80 L C -0.583 176.151 176.870 -0.227 0.000 1.004 80 L CA -1.066 53.707 54.840 -0.112 0.000 0.823 80 L CB 1.326 43.358 42.059 -0.045 0.000 1.236 80 L HN 0.381 nan 8.230 nan 0.000 0.415 81 I N 2.597 122.993 120.570 -0.290 0.000 2.378 81 I HA 0.571 4.737 4.170 -0.006 0.000 0.291 81 I C -0.131 175.836 176.117 -0.250 0.000 0.992 81 I CA -0.330 60.731 61.300 -0.399 0.000 1.154 81 I CB 1.503 39.137 38.000 -0.610 0.000 1.315 81 I HN 0.606 nan 8.210 nan 0.000 0.448 85 R N 2.556 123.060 120.500 0.006 0.000 2.075 85 R HA -0.052 4.284 4.340 -0.006 0.000 0.232 85 R C 1.724 178.022 176.300 -0.003 0.000 1.126 85 R CA 1.755 57.855 56.100 0.000 0.000 0.963 85 R CB -0.028 30.274 30.300 0.004 0.000 0.858 85 R HN 0.411 nan 8.270 nan 0.000 0.435 86 A N 0.356 123.176 122.820 -0.001 0.000 1.898 86 A HA -0.084 4.233 4.320 -0.006 0.000 0.216 86 A C 2.269 179.848 177.584 -0.008 0.000 1.181 86 A CA 1.460 53.494 52.037 -0.004 0.000 0.620 86 A CB -0.495 18.504 19.000 -0.001 0.000 0.819 86 A HN 0.212 nan 8.150 nan 0.000 0.442 87 V N 1.000 120.911 119.914 -0.006 0.000 2.295 87 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 87 V C 3.021 179.104 176.094 -0.018 0.000 1.049 87 V CA 2.422 64.717 62.300 -0.009 0.000 1.024 87 V CB -0.960 30.863 31.823 -0.001 0.000 0.648 87 V HN 0.809 nan 8.190 nan 0.000 0.447 88 S N -0.728 114.961 115.700 -0.019 0.000 2.402 88 S HA -0.223 4.243 4.470 -0.006 0.000 0.229 88 S C 1.899 176.483 174.600 -0.027 0.000 1.021 88 S CA 0.965 59.148 58.200 -0.028 0.000 0.974 88 S CB -0.395 62.785 63.200 -0.034 0.000 0.800 88 S HN 0.570 nan 8.310 nan 0.000 0.484 89 Q N 0.813 120.600 119.800 -0.022 0.000 2.084 89 Q HA -0.092 4.244 4.340 -0.006 0.000 0.202 89 Q C 2.309 178.293 176.000 -0.028 0.000 0.978 89 Q CA 1.664 57.454 55.803 -0.022 0.000 0.844 89 Q CB -0.540 28.188 28.738 -0.016 0.000 0.898 89 Q HN 0.624 nan 8.270 nan 0.000 0.426 90 Q N 0.697 120.480 119.800 -0.028 0.000 2.167 90 Q HA -0.093 4.243 4.340 -0.006 0.000 0.202 90 Q C 1.859 177.831 176.000 -0.046 0.000 0.970 90 Q CA 0.681 56.462 55.803 -0.036 0.000 0.855 90 Q CB -0.330 28.389 28.738 -0.033 0.000 0.911 90 Q HN 0.273 nan 8.270 nan 0.000 0.438 91 L N -0.184 121.013 121.223 -0.043 0.000 2.017 91 L HA -0.070 4.266 4.340 -0.006 0.000 0.208 91 L C 1.933 178.770 176.870 -0.054 0.000 1.073 91 L CA 1.614 56.424 54.840 -0.050 0.000 0.745 91 L CB -0.625 41.409 42.059 -0.042 0.000 0.894 91 L HN 0.329 nan 8.230 nan 0.000 0.432 92 I N -0.441 120.103 120.570 -0.044 0.000 2.194 92 I HA -0.373 3.793 4.170 -0.006 0.000 0.246 92 I C 2.436 178.522 176.117 -0.050 0.000 1.093 92 I CA 1.641 62.916 61.300 -0.040 0.000 1.355 92 I CB -0.443 37.539 38.000 -0.029 0.000 1.046 92 I HN 0.282 nan 8.210 nan 0.000 0.413 93 K N 0.392 120.760 120.400 -0.052 0.000 2.057 93 K HA -0.133 4.183 4.320 -0.006 0.000 0.206 93 K C 1.927 178.475 176.600 -0.087 0.000 1.050 93 K CA 1.323 57.574 56.287 -0.060 0.000 0.935 93 K CB -0.282 32.187 32.500 -0.052 0.000 0.715 93 K HN 0.280 nan 8.250 nan 0.000 0.439 94 N N 1.335 119.976 118.700 -0.098 0.000 2.120 94 N HA -0.129 4.607 4.740 -0.006 0.000 0.188 94 N C 1.883 177.278 175.510 -0.191 0.000 1.024 94 N CA 1.029 53.993 53.050 -0.142 0.000 0.852 94 N CB -0.305 38.102 38.487 -0.134 0.000 1.003 94 N HN 0.116 nan 8.380 nan 0.000 0.424 95 L N 0.667 121.800 121.223 -0.150 0.000 2.042 95 L HA -0.157 4.179 4.340 -0.006 0.000 0.210 95 L C 2.408 179.196 176.870 -0.137 0.000 1.076 95 L CA 1.281 56.032 54.840 -0.149 0.000 0.749 95 L CB -0.521 41.495 42.059 -0.073 0.000 0.893 95 L HN 0.121 nan 8.230 nan 0.000 0.432 96 A N -0.551 122.210 122.820 -0.099 0.000 1.908 96 A HA -0.230 4.087 4.320 -0.006 0.000 0.218 96 A C 2.357 179.878 177.584 -0.106 0.000 1.181 96 A CA 2.463 54.452 52.037 -0.079 0.000 0.627 96 A CB -0.992 17.974 19.000 -0.057 0.000 0.818 96 A HN 0.402 nan 8.150 nan 0.000 0.445 97 T N 0.325 114.797 114.554 -0.137 0.000 2.788 97 T HA -0.062 4.284 4.350 -0.006 0.000 0.268 97 T C 1.631 176.197 174.700 -0.223 0.000 1.044 97 T CA 1.435 63.442 62.100 -0.155 0.000 1.139 97 T CB -0.320 68.452 68.868 -0.160 0.000 0.867 97 T HN 0.369 nan 8.240 nan 0.000 0.454 98 L N 0.288 121.303 121.223 -0.346 0.000 2.478 98 L HA 0.112 4.448 4.340 -0.006 0.000 0.223 98 L C 0.731 177.428 176.870 -0.289 0.000 1.140 98 L CA 0.383 54.875 54.840 -0.581 0.000 0.842 98 L CB -0.197 41.188 42.059 -1.123 0.000 0.953 98 L HN 0.177 nan 8.230 nan 0.000 0.452 99 K N -0.850 119.467 120.400 -0.139 0.000 3.129 99 K HA -0.170 4.146 4.320 -0.006 0.000 0.273 99 K C 0.221 176.860 176.600 0.066 0.000 1.123 99 K CA 0.791 57.069 56.287 -0.015 0.000 0.800 99 K CB -2.057 30.459 32.500 0.028 0.000 1.238 99 K HN 0.311 nan 8.250 nan 0.000 0.492 100 A N 0.451 123.296 122.820 0.042 0.000 2.415 100 A HA 0.526 4.842 4.320 -0.006 0.000 0.309 100 A C 1.464 179.105 177.584 0.095 0.000 1.356 100 A CA 0.436 52.566 52.037 0.156 0.000 0.998 100 A CB 0.484 19.613 19.000 0.215 0.000 1.145 100 A HN 0.373 nan 8.150 nan 0.000 0.545 101 G N 1.947 110.805 108.800 0.096 0.000 2.551 101 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.216 101 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.216 101 G C 0.773 175.718 174.900 0.075 0.000 1.137 101 G CA 0.480 45.621 45.100 0.069 0.000 0.798 101 G HN 0.811 nan 8.290 nan 0.000 0.536 102 N N 0.961 119.718 118.700 0.095 0.000 2.623 102 N HA 0.432 5.168 4.740 -0.006 0.000 0.263 102 N C -0.064 175.506 175.510 0.101 0.000 1.218 102 N CA 0.382 53.488 53.050 0.093 0.000 0.949 102 N CB 0.173 38.715 38.487 0.092 0.000 1.270 102 N HN 0.258 nan 8.380 nan 0.000 0.507 103 A N 0.528 123.402 122.820 0.089 0.000 2.606 103 A HA 0.791 5.107 4.320 -0.006 0.000 0.293 103 A C -0.839 176.781 177.584 0.060 0.000 1.082 103 A CA -1.069 51.018 52.037 0.083 0.000 0.685 103 A CB 1.735 20.785 19.000 0.085 0.000 1.284 103 A HN 0.511 nan 8.150 nan 0.000 0.408 104 R N -0.223 120.307 120.500 0.051 0.000 2.771 104 R HA 0.830 5.166 4.340 -0.006 0.000 0.274 104 R C -1.945 174.349 176.300 -0.011 0.000 0.987 104 R CA -0.761 55.356 56.100 0.027 0.000 0.908 104 R CB 1.837 32.164 30.300 0.046 0.000 1.213 104 R HN 0.423 nan 8.270 nan 0.000 0.468 105 V N 2.298 122.194 119.914 -0.029 0.000 2.487 105 V HA 0.406 4.522 4.120 -0.006 0.000 0.298 105 V C -0.620 175.423 176.094 -0.085 0.000 1.028 105 V CA -0.813 61.447 62.300 -0.066 0.000 0.860 105 V CB 1.848 33.642 31.823 -0.049 0.000 0.991 105 V HN 0.590 nan 8.190 nan 0.000 0.427 106 V N 3.845 123.660 119.914 -0.164 0.000 2.384 106 V HA 0.360 4.477 4.120 -0.006 0.000 0.287 106 V C 0.198 176.199 176.094 -0.155 0.000 1.020 106 V CA -0.715 61.482 62.300 -0.172 0.000 0.850 106 V CB 1.654 33.277 31.823 -0.332 0.000 0.987 106 V HN 0.874 nan 8.190 nan 0.000 0.436 107 N N 3.687 122.341 118.700 -0.078 0.000 2.605 107 N HA 0.251 4.987 4.740 -0.006 0.000 0.258 107 N C -0.529 174.958 175.510 -0.040 0.000 1.156 107 N CA 0.478 53.495 53.050 -0.056 0.000 1.008 107 N CB 0.535 39.006 38.487 -0.026 0.000 1.354 107 N HN 0.751 nan 8.380 nan 0.000 0.509 108 S N 2.262 117.920 115.700 -0.070 0.000 2.550 108 S HA 0.346 4.812 4.470 -0.006 0.000 0.270 108 S C -0.944 173.624 174.600 -0.053 0.000 1.145 108 S CA -1.087 57.095 58.200 -0.029 0.000 0.852 108 S CB 0.501 63.711 63.200 0.017 0.000 1.119 108 S HN 0.654 nan 8.310 nan 0.000 0.465 109 N N 2.332 121.028 118.700 -0.006 0.000 2.453 109 N HA 0.359 5.095 4.740 -0.006 0.000 0.253 109 N C 0.454 175.924 175.510 -0.067 0.000 1.252 109 N CA -0.183 52.859 53.050 -0.014 0.000 0.917 109 N CB 0.813 39.329 38.487 0.048 0.000 1.117 109 N HN 0.650 nan 8.380 nan 0.000 0.442 113 F N 3.502 123.416 119.950 -0.061 0.000 2.146 113 F HA 0.205 4.727 4.527 -0.008 0.000 0.298 113 F C 1.571 177.345 175.800 -0.043 0.000 1.096 113 F CA 1.565 59.521 58.000 -0.073 0.000 1.275 113 F CB -0.246 38.646 39.000 -0.180 0.000 1.008 113 F HN 0.141 nan 8.300 nan 0.000 0.480 114 L N 0.075 121.184 121.223 -0.191 0.000 2.478 114 L HA 0.097 4.434 4.340 -0.006 0.000 0.223 114 L C 1.509 178.471 176.870 0.153 0.000 1.140 114 L CA 0.426 55.127 54.840 -0.231 0.000 0.842 114 L CB -0.806 41.078 42.059 -0.292 0.000 0.953 114 L HN 0.169 nan 8.230 nan 0.000 0.452 115 A N 1.309 124.168 122.820 0.065 0.000 3.118 115 A HA 0.346 4.663 4.320 -0.006 0.000 0.256 115 A C 0.145 177.767 177.584 0.063 0.000 1.667 115 A CA -0.142 51.944 52.037 0.082 0.000 1.338 115 A CB -0.639 18.390 19.000 0.049 0.000 1.127 115 A HN 0.507 nan 8.150 nan 0.000 0.634 116 Q N -0.901 118.957 119.800 0.097 0.000 2.687 116 Q HA 0.375 4.712 4.340 -0.006 0.000 0.295 116 Q C -0.868 175.090 176.000 -0.071 0.000 0.920 116 Q CA -1.121 54.689 55.803 0.011 0.000 0.766 116 Q CB 0.686 29.416 28.738 -0.014 0.000 1.467 116 Q HN 0.160 nan 8.270 nan 0.000 0.415 117 K N 0.586 120.892 120.400 -0.157 0.000 2.430 117 K HA 0.200 4.516 4.320 -0.006 0.000 0.280 117 K C -0.032 176.208 176.600 -0.600 0.000 1.063 117 K CA 0.850 56.961 56.287 -0.294 0.000 1.071 117 K CB 0.051 32.432 32.500 -0.198 0.000 0.899 117 K HN 0.662 nan 8.250 nan 0.000 0.473 118 G N 1.773 109.937 108.800 -1.061 0.000 2.557 118 G HA2 0.256 4.212 3.960 -0.006 0.000 0.302 118 G HA3 0.256 4.212 3.960 -0.006 0.000 0.302 118 G C -0.887 173.414 174.900 -0.999 0.000 1.311 118 G CA -0.409 43.440 45.100 -2.085 0.000 1.030 118 G HN 0.529 nan 8.290 nan 0.000 0.509 119 T N 0.876 114.990 114.554 -0.733 0.000 2.876 119 T HA 0.623 4.969 4.350 -0.006 0.000 0.289 119 T C -2.725 171.883 174.700 -0.153 0.000 1.014 119 T CA -1.625 60.311 62.100 -0.272 0.000 0.986 119 T CB 2.068 70.865 68.868 -0.117 0.000 1.021 119 T HN 0.302 nan 8.240 nan 0.000 0.458 120 P HA 0.297 nan 4.420 nan 0.000 0.271 120 P C -1.209 175.921 177.300 -0.284 0.000 1.216 120 P CA -0.118 62.921 63.100 -0.103 0.000 0.771 120 P CB 0.363 32.010 31.700 -0.088 0.000 0.864 121 H N 1.403 120.526 119.070 0.088 0.000 2.572 121 H HA 0.268 4.822 4.556 -0.003 0.000 0.359 121 H C 1.085 176.410 175.328 -0.006 0.000 1.134 121 H CA -0.533 55.547 56.048 0.053 0.000 1.187 121 H CB 1.117 30.923 29.762 0.074 0.000 1.597 121 H HN 0.340 nan 8.280 nan 0.000 0.524 122 N N 1.337 120.080 118.700 0.072 0.000 2.299 122 N HA 0.105 4.841 4.740 -0.006 0.000 0.187 122 N C -0.445 175.035 175.510 -0.050 0.000 1.099 122 N CA 0.360 53.407 53.050 -0.004 0.000 0.867 122 N CB 1.085 39.561 38.487 -0.019 0.000 0.974 122 N HN 0.412 nan 8.380 nan 0.000 0.477 123 I N 0.764 121.296 120.570 -0.063 0.000 2.478 123 I HA 0.390 4.556 4.170 -0.006 0.000 0.287 123 I C -1.193 174.698 176.117 -0.376 0.000 1.042 123 I CA -1.108 60.058 61.300 -0.222 0.000 1.067 123 I CB 2.419 40.276 38.000 -0.238 0.000 1.233 123 I HN -0.264 nan 8.210 nan 0.000 0.431 124 V N 6.056 125.719 119.914 -0.418 0.000 2.656 124 V HA 0.492 4.608 4.120 -0.006 0.000 0.307 124 V C -0.916 174.970 176.094 -0.347 0.000 1.051 124 V CA -0.654 61.420 62.300 -0.377 0.000 0.893 124 V CB 2.099 33.845 31.823 -0.129 0.000 0.999 124 V HN 0.358 nan 8.190 nan 0.000 0.426 125 F N 2.920 122.957 119.950 0.145 0.000 2.426 125 F HA 0.667 5.191 4.527 -0.005 0.000 0.348 125 F C 0.048 175.999 175.800 0.252 0.000 1.124 125 F CA -1.004 57.157 58.000 0.269 0.000 1.008 125 F CB 1.833 40.979 39.000 0.243 0.000 1.139 125 F HN 0.136 nan 8.300 nan 0.000 0.452 126 V N 2.381 122.556 119.914 0.435 0.000 2.320 126 V HA 0.257 4.373 4.120 -0.006 0.000 0.268 126 V C -1.071 175.138 176.094 0.192 0.000 1.021 126 V CA -0.499 62.009 62.300 0.348 0.000 0.813 126 V CB 1.088 33.071 31.823 0.266 0.000 1.054 126 V HN 0.672 nan 8.190 nan 0.000 0.444 127 D N 5.888 126.426 120.400 0.230 0.000 2.432 127 D HA 0.439 5.075 4.640 -0.006 0.000 0.265 127 D C -2.506 173.616 176.300 -0.297 0.000 1.160 127 D CA -1.681 52.323 54.000 0.006 0.000 0.911 127 D CB 2.054 42.944 40.800 0.150 0.000 1.052 127 D HN 0.269 nan 8.370 nan 0.000 0.508 128 P HA 0.236 nan 4.420 nan 0.000 0.276 128 P C -1.829 175.040 177.300 -0.717 0.000 1.244 128 P CA -1.247 61.004 63.100 -1.414 0.000 0.801 128 P CB 0.562 31.471 31.700 -1.318 0.000 1.006 129 P HA -0.052 nan 4.420 nan 0.000 0.220 129 P C -0.087 177.134 177.300 -0.130 0.000 1.148 129 P CA 1.462 64.392 63.100 -0.283 0.000 0.803 129 P CB -0.095 31.505 31.700 -0.167 0.000 0.782 130 F N -2.641 117.198 119.950 -0.186 0.000 2.686 130 F HA 0.568 5.092 4.527 -0.005 0.000 0.311 130 F C 1.218 176.926 175.800 -0.153 0.000 1.128 130 F CA -1.341 56.580 58.000 -0.131 0.000 0.946 130 F CB 0.603 39.554 39.000 -0.081 0.000 1.336 130 F HN -0.358 nan 8.300 nan 0.000 0.457 131 R N 0.370 120.931 120.500 0.101 0.000 2.167 131 R HA 0.428 4.764 4.340 -0.006 0.000 0.201 131 R C -0.124 176.222 176.300 0.075 0.000 1.024 131 R CA -0.247 55.844 56.100 -0.015 0.000 1.053 131 R CB -0.024 30.256 30.300 -0.033 0.000 0.987 131 R HN 0.580 nan 8.270 nan 0.000 0.493 132 R N 1.140 121.743 120.500 0.171 0.000 2.401 132 R HA 0.236 4.573 4.340 -0.006 0.000 0.299 132 R C 0.301 176.731 176.300 0.215 0.000 1.064 132 R CA 0.890 57.070 56.100 0.133 0.000 1.000 132 R CB 0.946 31.294 30.300 0.079 0.000 0.973 132 R HN 0.639 nan 8.270 nan 0.000 0.438 133 G N 1.887 110.767 108.800 0.134 0.000 2.258 133 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.233 133 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.233 133 G C 0.520 175.486 174.900 0.110 0.000 1.006 133 G CA 0.050 45.243 45.100 0.154 0.000 0.620 133 G HN 0.526 nan 8.290 nan 0.000 0.511 134 L N -1.096 120.157 121.223 0.049 0.000 2.641 134 L HA 0.419 4.755 4.340 -0.006 0.000 0.207 134 L C 2.340 179.207 176.870 -0.005 0.000 1.049 134 L CA 0.585 55.416 54.840 -0.014 0.000 0.866 134 L CB -0.469 41.450 42.059 -0.233 0.000 1.264 134 L HN 0.205 nan 8.230 nan 0.000 0.483 135 L N 1.034 122.228 121.223 -0.049 0.000 2.005 135 L HA -0.130 4.206 4.340 -0.006 0.000 0.207 135 L C 2.317 179.168 176.870 -0.032 0.000 1.072 135 L CA 2.052 56.864 54.840 -0.046 0.000 0.744 135 L CB -0.459 41.557 42.059 -0.071 0.000 0.895 135 L HN 0.192 nan 8.230 nan 0.000 0.433 136 E N -0.485 119.687 120.200 -0.047 0.000 2.077 136 E HA -0.244 4.103 4.350 -0.006 0.000 0.193 136 E C 1.995 178.555 176.600 -0.067 0.000 0.989 136 E CA 1.514 57.865 56.400 -0.080 0.000 0.800 136 E CB 0.000 29.660 29.700 -0.067 0.000 0.746 136 E HN 0.540 nan 8.360 nan 0.000 0.452 137 E N -0.570 119.616 120.200 -0.022 0.000 2.051 137 E HA -0.160 4.186 4.350 -0.006 0.000 0.192 137 E C 2.129 178.738 176.600 0.015 0.000 0.991 137 E CA 1.857 58.257 56.400 -0.000 0.000 0.799 137 E CB -0.444 29.271 29.700 0.026 0.000 0.748 137 E HN 0.202 nan 8.360 nan 0.000 0.449 138 T N 0.861 115.441 114.554 0.044 0.000 2.684 138 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 138 T C 1.942 176.677 174.700 0.060 0.000 1.036 138 T CA 1.239 63.382 62.100 0.071 0.000 1.148 138 T CB -0.357 68.614 68.868 0.173 0.000 0.863 138 T HN 0.082 nan 8.240 nan 0.000 0.436 139 I N 1.377 121.954 120.570 0.011 0.000 2.151 139 I HA -0.260 3.906 4.170 -0.006 0.000 0.243 139 I C 2.338 178.389 176.117 -0.110 0.000 1.080 139 I CA 1.553 62.802 61.300 -0.084 0.000 1.339 139 I CB -0.474 37.318 38.000 -0.348 0.000 1.039 139 I HN 0.329 nan 8.210 nan 0.000 0.409 140 N N 0.433 119.067 118.700 -0.112 0.000 2.120 140 N HA -0.146 4.590 4.740 -0.006 0.000 0.188 140 N C 1.913 177.447 175.510 0.040 0.000 1.024 140 N CA 0.962 53.969 53.050 -0.072 0.000 0.852 140 N CB -0.094 38.351 38.487 -0.070 0.000 1.003 140 N HN 0.228 nan 8.380 nan 0.000 0.424 141 L N 0.758 122.023 121.223 0.070 0.000 2.046 141 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 141 L C 2.115 179.149 176.870 0.273 0.000 1.077 141 L CA 0.865 55.789 54.840 0.140 0.000 0.747 141 L CB -0.461 41.656 42.059 0.096 0.000 0.896 141 L HN 0.220 nan 8.230 nan 0.000 0.432 142 L N -0.386 120.989 121.223 0.252 0.000 1.990 142 L HA -0.260 4.076 4.340 -0.006 0.000 0.213 142 L C 2.691 179.815 176.870 0.423 0.000 1.072 142 L CA 1.467 56.539 54.840 0.387 0.000 0.755 142 L CB -0.490 41.777 42.059 0.347 0.000 0.889 142 L HN 0.271 nan 8.230 nan 0.000 0.432 143 E N 0.419 120.841 120.200 0.370 0.000 2.051 143 E HA -0.223 4.123 4.350 -0.006 0.000 0.192 143 E C 1.705 178.424 176.600 0.197 0.000 0.991 143 E CA 1.709 58.306 56.400 0.329 0.000 0.799 143 E CB -0.071 29.794 29.700 0.275 0.000 0.748 143 E HN 0.375 nan 8.360 nan 0.000 0.449 144 D N -0.408 120.082 120.400 0.150 0.000 2.277 144 D HA -0.034 4.602 4.640 -0.006 0.000 0.208 144 D C 0.622 176.962 176.300 0.066 0.000 0.962 144 D CA 0.561 54.614 54.000 0.089 0.000 0.865 144 D CB -0.086 40.751 40.800 0.062 0.000 0.939 144 D HN 0.153 nan 8.370 nan 0.000 0.510 145 N N -0.398 118.364 118.700 0.103 0.000 2.214 145 N HA 0.174 4.910 4.740 -0.006 0.000 0.214 145 N C 0.854 176.197 175.510 -0.278 0.000 1.132 145 N CA 0.346 53.378 53.050 -0.030 0.000 0.856 145 N CB 1.247 39.797 38.487 0.105 0.000 1.020 145 N HN 0.105 nan 8.380 nan 0.000 0.509 146 G N 0.381 109.104 108.800 -0.129 0.000 2.176 146 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.252 146 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.252 146 G C 0.542 175.313 174.900 -0.215 0.000 1.024 146 G CA 0.095 45.089 45.100 -0.177 0.000 0.755 146 G HN 0.476 nan 8.290 nan 0.000 0.507 147 W N -0.341 121.010 121.300 0.086 0.000 2.937 147 W HA 0.494 5.149 4.660 -0.008 0.000 0.245 147 W C 1.258 177.889 176.519 0.188 0.000 1.306 147 W CA -0.186 57.258 57.345 0.166 0.000 1.470 147 W CB 0.308 29.861 29.460 0.155 0.000 1.132 147 W HN 0.188 nan 8.180 nan 0.000 0.675 148 L N 0.505 121.880 121.223 0.253 0.000 2.341 148 L HA 0.616 4.952 4.340 -0.006 0.000 0.278 148 L C 0.660 177.559 176.870 0.049 0.000 1.005 148 L CA -1.248 53.675 54.840 0.139 0.000 0.818 148 L CB 0.932 43.038 42.059 0.078 0.000 1.259 148 L HN -0.253 nan 8.230 nan 0.000 0.418 149 A N 1.586 124.416 122.820 0.017 0.000 2.429 149 A HA 0.053 4.369 4.320 -0.006 0.000 0.242 149 A C 0.797 178.363 177.584 -0.031 0.000 1.088 149 A CA -0.153 51.871 52.037 -0.020 0.000 0.784 149 A CB 0.151 19.134 19.000 -0.029 0.000 1.038 149 A HN 0.845 nan 8.150 nan 0.000 0.501 150 D N -0.432 119.949 120.400 -0.031 0.000 2.158 150 D HA -0.069 4.567 4.640 -0.006 0.000 0.197 150 D C 0.449 176.723 176.300 -0.042 0.000 0.995 150 D CA 1.911 55.894 54.000 -0.029 0.000 0.846 150 D CB 0.138 40.923 40.800 -0.025 0.000 0.941 150 D HN 0.622 nan 8.370 nan 0.000 0.456 151 E N -0.565 119.603 120.200 -0.052 0.000 2.185 151 E HA 0.604 4.950 4.350 -0.006 0.000 0.261 151 E C -1.476 175.070 176.600 -0.091 0.000 0.879 151 E CA -0.664 55.692 56.400 -0.073 0.000 0.756 151 E CB 1.419 31.082 29.700 -0.061 0.000 1.152 151 E HN 0.045 nan 8.360 nan 0.000 0.416 152 A N 4.155 126.893 122.820 -0.135 0.000 2.556 152 A HA 0.768 5.084 4.320 -0.006 0.000 0.294 152 A C -1.642 175.818 177.584 -0.207 0.000 1.091 152 A CA -0.718 51.225 52.037 -0.155 0.000 0.704 152 A CB 1.110 20.013 19.000 -0.161 0.000 1.300 152 A HN 0.556 nan 8.150 nan 0.000 0.406 153 L N 1.263 122.378 121.223 -0.180 0.000 2.362 153 L HA 0.606 4.943 4.340 -0.006 0.000 0.275 153 L C -1.413 175.372 176.870 -0.143 0.000 0.998 153 L CA -0.518 54.225 54.840 -0.161 0.000 0.820 153 L CB 1.838 43.828 42.059 -0.115 0.000 1.270 153 L HN 0.586 nan 8.230 nan 0.000 0.415 154 I N 3.076 123.590 120.570 -0.093 0.000 2.410 154 I HA 0.245 4.411 4.170 -0.006 0.000 0.286 154 I C -0.662 175.609 176.117 0.257 0.000 1.009 154 I CA -0.414 60.883 61.300 -0.004 0.000 1.111 154 I CB 1.354 39.251 38.000 -0.172 0.000 1.262 154 I HN 0.306 nan 8.210 nan 0.000 0.443 155 Y N 7.170 127.562 120.300 0.153 0.000 2.359 155 Y HA 0.637 5.183 4.550 -0.007 0.000 0.334 155 Y C -0.695 175.397 175.900 0.321 0.000 1.058 155 Y CA -0.405 57.865 58.100 0.283 0.000 1.244 155 Y CB 0.833 39.504 38.460 0.353 0.000 1.187 155 Y HN 0.332 nan 8.280 nan 0.000 0.510 156 V N 6.938 126.740 119.914 -0.187 0.000 2.577 156 V HA 0.292 4.408 4.120 -0.006 0.000 0.303 156 V C -0.793 175.046 176.094 -0.426 0.000 1.042 156 V CA -1.118 61.084 62.300 -0.164 0.000 0.872 156 V CB 1.691 33.648 31.823 0.224 0.000 0.998 156 V HN 0.772 nan 8.190 nan 0.000 0.423 157 E N 2.949 122.887 120.200 -0.438 0.000 2.158 157 E HA 0.727 5.073 4.350 -0.006 0.000 0.271 157 E C -0.713 175.739 176.600 -0.248 0.000 0.911 157 E CA -0.194 55.978 56.400 -0.380 0.000 0.767 157 E CB 1.677 31.208 29.700 -0.282 0.000 1.120 157 E HN 0.879 nan 8.360 nan 0.000 0.405 158 S N 3.206 118.758 115.700 -0.247 0.000 2.537 158 S HA 0.310 4.777 4.470 -0.006 0.000 0.270 158 S C -0.763 173.740 174.600 -0.160 0.000 1.142 158 S CA -1.149 56.953 58.200 -0.163 0.000 0.870 158 S CB 1.520 64.665 63.200 -0.091 0.000 1.112 158 S HN 0.377 nan 8.310 nan 0.000 0.466 159 E N 1.468 121.602 120.200 -0.109 0.000 2.480 159 E HA 0.042 4.388 4.350 -0.006 0.000 0.258 159 E C 1.163 177.730 176.600 -0.056 0.000 0.984 159 E CA 0.035 56.388 56.400 -0.078 0.000 0.930 159 E CB 1.322 30.994 29.700 -0.046 0.000 0.936 159 E HN 0.562 nan 8.360 nan 0.000 0.466 160 V N 4.383 124.269 119.914 -0.046 0.000 2.515 160 V HA -0.287 3.829 4.120 -0.006 0.000 0.250 160 V C 1.867 177.954 176.094 -0.012 0.000 1.058 160 V CA 2.393 64.680 62.300 -0.022 0.000 1.064 160 V CB -0.205 31.613 31.823 -0.008 0.000 0.675 160 V HN 0.710 nan 8.190 nan 0.000 0.461 161 E N 0.907 121.099 120.200 -0.013 0.000 2.035 161 E HA -0.238 4.108 4.350 -0.006 0.000 0.204 161 E C 0.971 177.566 176.600 -0.008 0.000 1.025 161 E CA 1.470 57.865 56.400 -0.008 0.000 0.835 161 E CB -0.632 29.063 29.700 -0.008 0.000 0.764 161 E HN 0.662 nan 8.360 nan 0.000 0.457 162 N N 1.003 119.697 118.700 -0.011 0.000 2.453 162 N HA 0.187 4.924 4.740 -0.006 0.000 0.253 162 N C 0.205 175.709 175.510 -0.010 0.000 1.252 162 N CA 0.527 53.571 53.050 -0.010 0.000 0.917 162 N CB 0.797 39.278 38.487 -0.010 0.000 1.117 162 N HN 0.368 nan 8.380 nan 0.000 0.442 163 G N -0.089 108.707 108.800 -0.007 0.000 2.647 163 G HA2 0.296 4.252 3.960 -0.006 0.000 0.271 163 G HA3 0.296 4.252 3.960 -0.006 0.000 0.271 163 G C -0.327 174.573 174.900 -0.001 0.000 1.300 163 G CA -0.393 44.706 45.100 -0.003 0.000 0.997 163 G HN 0.532 nan 8.290 nan 0.000 0.533 164 L N -1.146 120.083 121.223 0.010 0.000 2.418 164 L HA 0.554 4.891 4.340 -0.006 0.000 0.265 164 L C -1.959 174.921 176.870 0.015 0.000 1.143 164 L CA -1.997 52.859 54.840 0.027 0.000 0.809 164 L CB -0.137 41.956 42.059 0.056 0.000 1.124 164 L HN 0.255 nan 8.230 nan 0.000 0.456 165 P HA 0.156 nan 4.420 nan 0.000 0.271 165 P C -0.468 176.795 177.300 -0.062 0.000 1.216 165 P CA -0.312 62.767 63.100 -0.036 0.000 0.776 165 P CB 0.714 32.385 31.700 -0.049 0.000 0.881 166 T N -0.498 113.994 114.554 -0.103 0.000 2.910 166 T HA 0.481 4.827 4.350 -0.006 0.000 0.293 166 T C 0.308 174.839 174.700 -0.281 0.000 1.015 166 T CA -0.602 61.416 62.100 -0.137 0.000 1.094 166 T CB 0.592 69.394 68.868 -0.110 0.000 0.968 166 T HN 0.356 nan 8.240 nan 0.000 0.521 167 V N 0.022 119.727 119.914 -0.347 0.000 2.864 167 V HA 0.782 4.899 4.120 -0.006 0.000 0.314 167 V C -2.668 173.121 176.094 -0.507 0.000 1.073 167 V CA -2.722 59.187 62.300 -0.653 0.000 0.956 167 V CB 0.715 32.091 31.823 -0.745 0.000 1.023 167 V HN 0.790 nan 8.190 nan 0.000 0.435 168 P HA 0.289 nan 4.420 nan 0.000 0.271 168 P C 0.799 178.026 177.300 -0.121 0.000 1.238 168 P CA 0.302 63.187 63.100 -0.360 0.000 0.794 168 P CB 0.514 31.997 31.700 -0.363 0.000 0.959 169 A N 1.505 124.315 122.820 -0.018 0.000 2.015 169 A HA -0.147 4.169 4.320 -0.006 0.000 0.219 169 A C 1.459 179.113 177.584 0.117 0.000 1.163 169 A CA 1.404 53.468 52.037 0.044 0.000 0.646 169 A CB -1.107 17.910 19.000 0.029 0.000 0.806 169 A HN 0.716 nan 8.150 nan 0.000 0.448 170 N N -1.645 117.164 118.700 0.181 0.000 2.383 170 N HA 0.008 4.744 4.740 -0.006 0.000 0.192 170 N C -0.721 174.986 175.510 0.329 0.000 1.141 170 N CA -0.179 53.002 53.050 0.219 0.000 0.851 170 N CB -0.255 38.338 38.487 0.178 0.000 0.976 170 N HN 0.454 nan 8.380 nan 0.000 0.465 171 W N 1.705 123.019 121.300 0.023 0.000 2.469 171 W HA 0.577 5.236 4.660 -0.001 0.000 0.320 171 W C 0.096 176.690 176.519 0.126 0.000 1.086 171 W CA -0.826 56.553 57.345 0.056 0.000 1.211 171 W CB 1.254 30.687 29.460 -0.045 0.000 1.298 171 W HN 0.011 nan 8.180 nan 0.000 0.525 172 S N 1.736 117.674 115.700 0.397 0.000 2.564 172 S HA 0.602 5.068 4.470 -0.006 0.000 0.274 172 S C -1.280 173.512 174.600 0.319 0.000 1.124 172 S CA -1.037 57.365 58.200 0.337 0.000 0.869 172 S CB 1.661 64.972 63.200 0.185 0.000 1.105 172 S HN 0.386 nan 8.310 nan 0.000 0.472 173 L N 2.486 123.823 121.223 0.189 0.000 2.534 173 L HA 0.290 4.626 4.340 -0.006 0.000 0.271 173 L C 0.961 177.806 176.870 -0.042 0.000 1.178 173 L CA 0.923 55.711 54.840 -0.087 0.000 0.907 173 L CB -0.109 41.877 42.059 -0.122 0.000 1.164 173 L HN 1.036 nan 8.230 nan 0.000 0.482 174 H N 4.523 123.468 119.070 -0.208 0.000 2.506 174 H HA 0.417 4.970 4.556 -0.004 0.000 0.289 174 H C -0.113 175.033 175.328 -0.304 0.000 1.009 174 H CA 0.456 56.388 56.048 -0.193 0.000 1.303 174 H CB 0.503 30.178 29.762 -0.145 0.000 1.453 174 H HN 0.497 nan 8.280 nan 0.000 0.526 175 R N 0.399 120.627 120.500 -0.453 0.000 2.643 175 R HA 0.317 4.653 4.340 -0.006 0.000 0.269 175 R C -1.448 174.535 176.300 -0.529 0.000 1.037 175 R CA -0.632 55.033 56.100 -0.725 0.000 0.894 175 R CB 2.175 31.673 30.300 -1.337 0.000 1.238 175 R HN 0.391 nan 8.270 nan 0.000 0.459 176 E N 1.692 121.655 120.200 -0.395 0.000 2.335 176 E HA 0.311 4.657 4.350 -0.006 0.000 0.280 176 E C -1.660 175.031 176.600 0.152 0.000 0.918 176 E CA -0.522 55.845 56.400 -0.056 0.000 0.765 176 E CB 2.500 32.172 29.700 -0.046 0.000 1.218 176 E HN 0.383 nan 8.360 nan 0.000 0.425 177 K N 3.338 123.998 120.400 0.433 0.000 2.397 177 K HA 0.471 4.787 4.320 -0.006 0.000 0.253 177 K C -1.652 175.179 176.600 0.384 0.000 0.932 177 K CA -0.737 55.791 56.287 0.402 0.000 0.795 177 K CB 1.870 34.647 32.500 0.462 0.000 1.159 177 K HN 0.279 nan 8.250 nan 0.000 0.424 178 V N 2.956 123.021 119.914 0.251 0.000 2.357 178 V HA 0.595 4.712 4.120 -0.006 0.000 0.284 178 V C -0.579 175.639 176.094 0.207 0.000 1.018 178 V CA -0.762 61.664 62.300 0.210 0.000 0.841 178 V CB 1.053 32.944 31.823 0.114 0.000 0.991 178 V HN 0.850 nan 8.190 nan 0.000 0.437 179 A N 4.090 127.080 122.820 0.283 0.000 2.340 179 A HA 0.849 5.165 4.320 -0.006 0.000 0.297 179 A C 0.668 178.364 177.584 0.187 0.000 1.195 179 A CA 0.218 52.387 52.037 0.221 0.000 0.769 179 A CB 0.886 20.019 19.000 0.222 0.000 1.163 179 A HN 1.782 nan 8.150 nan 0.000 0.472 180 G N 1.660 110.525 108.800 0.109 0.000 2.591 180 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.298 180 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.298 180 G C 0.518 175.451 174.900 0.055 0.000 1.195 180 G CA 0.877 46.022 45.100 0.075 0.000 0.989 180 G HN 0.919 nan 8.290 nan 0.000 0.551 181 Q N -0.013 119.809 119.800 0.037 0.000 2.212 181 Q HA 0.548 4.885 4.340 -0.006 0.000 0.213 181 Q C 0.163 176.149 176.000 -0.024 0.000 0.874 181 Q CA 0.238 56.047 55.803 0.010 0.000 0.965 181 Q CB 0.656 29.397 28.738 0.005 0.000 1.074 181 Q HN 0.556 nan 8.270 nan 0.000 0.473 182 V N 0.574 120.467 119.914 -0.035 0.000 2.495 182 V HA 0.755 4.871 4.120 -0.006 0.000 0.298 182 V C -0.437 175.514 176.094 -0.239 0.000 1.031 182 V CA -1.247 60.933 62.300 -0.200 0.000 0.871 182 V CB 1.632 33.249 31.823 -0.344 0.000 0.988 182 V HN 0.169 nan 8.190 nan 0.000 0.432 183 A N 4.716 127.383 122.820 -0.256 0.000 2.260 183 A HA 0.762 5.078 4.320 -0.006 0.000 0.308 183 A C -1.131 176.295 177.584 -0.264 0.000 1.254 183 A CA -0.257 51.696 52.037 -0.141 0.000 0.874 183 A CB 0.111 19.086 19.000 -0.041 0.000 1.153 183 A HN 0.750 nan 8.150 nan 0.000 0.527 184 Y N 2.114 122.494 120.300 0.133 0.000 2.342 184 Y HA 0.553 5.099 4.550 -0.007 0.000 0.338 184 Y C 0.724 176.821 175.900 0.328 0.000 0.965 184 Y CA -0.177 58.050 58.100 0.212 0.000 1.159 184 Y CB 1.354 39.993 38.460 0.299 0.000 1.157 184 Y HN 0.659 nan 8.280 nan 0.000 0.486 185 R N 2.485 123.166 120.500 0.301 0.000 2.750 185 R HA 0.640 4.976 4.340 -0.006 0.000 0.281 185 R C -1.838 174.604 176.300 0.237 0.000 0.972 185 R CA -1.290 54.895 56.100 0.141 0.000 0.912 185 R CB 2.326 32.551 30.300 -0.125 0.000 1.187 185 R HN 0.428 nan 8.270 nan 0.000 0.464 186 L N 2.725 123.987 121.223 0.065 0.000 2.333 186 L HA 0.449 4.785 4.340 -0.006 0.000 0.280 186 L C -1.440 175.374 176.870 -0.094 0.000 1.004 186 L CA -0.590 54.327 54.840 0.129 0.000 0.820 186 L CB 1.203 43.378 42.059 0.192 0.000 1.247 186 L HN 0.485 nan 8.230 nan 0.000 0.416 187 Y N 2.546 122.910 120.300 0.106 0.000 2.360 187 Y HA 0.484 5.029 4.550 -0.008 0.000 0.337 187 Y C 0.188 176.034 175.900 -0.090 0.000 1.039 187 Y CA -0.361 57.780 58.100 0.067 0.000 1.109 187 Y CB 1.577 40.138 38.460 0.168 0.000 1.201 187 Y HN 0.509 nan 8.280 nan 0.000 0.458 188 Q N 4.490 124.335 119.800 0.075 0.000 2.243 188 Q HA 0.377 4.713 4.340 -0.006 0.000 0.252 188 Q C -0.855 175.073 176.000 -0.121 0.000 0.909 188 Q CA -0.863 54.883 55.803 -0.095 0.000 0.922 188 Q CB 1.096 29.761 28.738 -0.122 0.000 1.215 188 Q HN 0.637 nan 8.270 nan 0.000 0.427 189 R N 3.487 123.830 120.500 -0.262 0.000 2.599 189 R HA 0.386 4.722 4.340 -0.006 0.000 0.295 189 R C -1.406 174.804 176.300 -0.150 0.000 0.963 189 R CA -0.280 55.632 56.100 -0.315 0.000 0.883 189 R CB 1.856 31.727 30.300 -0.716 0.000 1.171 189 R HN 0.849 nan 8.270 nan 0.000 0.450 190 E N 1.572 121.739 120.200 -0.055 0.000 2.248 190 E HA 0.442 4.788 4.350 -0.006 0.000 0.267 190 E C -0.894 175.712 176.600 0.011 0.000 0.877 190 E CA -0.839 55.549 56.400 -0.021 0.000 0.759 190 E CB 2.120 31.821 29.700 0.002 0.000 1.182 190 E HN 0.734 nan 8.360 nan 0.000 0.418 191 A N 3.010 125.832 122.820 0.003 0.000 2.498 191 A HA 0.054 4.370 4.320 -0.006 0.000 0.239 191 A C 0.167 177.767 177.584 0.027 0.000 1.068 191 A CA 0.298 52.346 52.037 0.018 0.000 0.766 191 A CB 0.348 19.350 19.000 0.004 0.000 1.003 191 A HN 0.638 nan 8.150 nan 0.000 0.497 192 Q N 0.000 119.821 119.800 0.036 0.000 2.315 192 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 192 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 192 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481