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 2fgs_1_A DATA FIRST_RESID 23 DATA SEQUENCE EYTLDKAHTD VGFKIKHLQI SNVKGNFKDY SAVIDFDPAS AEFKKLDVTI DATA SEQUENCE KIASVNTENQ TRDNHLQQDD FFKAKKYPDM TFTMKKYEKI DNEKGKMTGT DATA SEQUENCE LTIAGVSKDI VLDAEIGGVA KGKDGKEKIG FSLNGKIKRS DFKFATSTST DATA SEQUENCE ITLSDDINLN IEVEANEKE 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.488 176.600 -0.187 0.000 1.382 23 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 23 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 24 Y N 0.980 121.283 120.300 0.005 0.000 2.485 24 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 24 Y C -0.293 175.612 175.900 0.008 0.000 0.998 24 Y CA -0.639 57.465 58.100 0.006 0.000 1.059 24 Y CB 2.663 41.127 38.460 0.006 0.000 1.234 24 Y HN -0.163 nan 8.280 nan 0.000 0.461 25 T N 4.524 119.176 114.554 0.164 0.000 2.840 25 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 25 T C -1.077 173.685 174.700 0.103 0.000 0.991 25 T CA -0.802 61.357 62.100 0.098 0.000 0.964 25 T CB 0.308 69.207 68.868 0.051 0.000 0.954 25 T HN 0.439 nan 8.240 nan 0.000 0.438 26 L N 1.581 122.853 121.223 0.082 0.000 2.426 26 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 26 L C 0.349 177.259 176.870 0.068 0.000 1.169 26 L CA -0.446 54.437 54.840 0.072 0.000 0.836 26 L CB 0.091 42.181 42.059 0.053 0.000 1.112 26 L HN 0.362 nan 8.230 nan 0.000 0.465 27 D N 1.891 122.340 120.400 0.082 0.000 2.422 27 D HA 0.111 4.751 4.640 -0.000 0.000 0.227 27 D C 0.753 177.100 176.300 0.078 0.000 1.190 27 D CA -0.073 53.986 54.000 0.098 0.000 0.905 27 D CB 0.697 41.589 40.800 0.153 0.000 1.034 27 D HN 0.583 nan 8.370 nan 0.000 0.507 28 K N 2.277 122.700 120.400 0.039 0.000 2.211 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 28 K C 1.502 178.082 176.600 -0.033 0.000 1.047 28 K CA 1.061 57.353 56.287 0.009 0.000 0.935 28 K CB 0.074 32.575 32.500 0.002 0.000 0.728 28 K HN 0.437 nan 8.250 nan 0.000 0.452 29 A N 0.408 123.185 122.820 -0.072 0.000 2.206 29 A HA -0.094 4.226 4.320 -0.000 0.000 0.211 29 A C 0.607 177.895 177.584 -0.493 0.000 1.158 29 A CA 1.010 52.893 52.037 -0.256 0.000 0.761 29 A CB -0.252 18.572 19.000 -0.294 0.000 0.801 29 A HN 0.366 nan 8.150 nan 0.000 0.473 30 H N -2.020 117.052 119.070 0.003 0.000 3.007 30 H HA 0.217 4.772 4.556 -0.000 0.000 0.251 30 H C -0.632 174.695 175.328 -0.000 0.000 1.188 30 H CA 0.070 56.118 56.048 0.001 0.000 1.017 30 H CB 0.815 30.579 29.762 0.003 0.000 1.805 30 H HN 0.199 nan 8.280 nan 0.000 0.659 31 T N 0.397 114.990 114.554 0.065 0.000 2.855 31 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 31 T C -0.908 173.800 174.700 0.014 0.000 1.007 31 T CA -0.645 61.480 62.100 0.041 0.000 1.009 31 T CB 2.017 70.908 68.868 0.038 0.000 0.983 31 T HN 0.251 nan 8.240 nan 0.000 0.455 32 D N 1.731 122.137 120.400 0.011 0.000 2.686 32 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 32 D C -0.868 175.435 176.300 0.005 0.000 1.260 32 D CA -0.477 53.521 54.000 -0.003 0.000 0.910 32 D CB 1.131 41.922 40.800 -0.016 0.000 1.323 32 D HN 0.210 nan 8.370 nan 0.000 0.561 33 V N 4.099 124.022 119.914 0.015 0.000 2.222 33 V HA 0.553 4.673 4.120 -0.000 0.000 0.253 33 V C 1.008 177.137 176.094 0.058 0.000 1.210 33 V CA -0.287 62.038 62.300 0.041 0.000 1.079 33 V CB 0.484 32.340 31.823 0.054 0.000 1.265 33 V HN 0.615 nan 8.190 nan 0.000 0.494 34 G N 3.586 112.403 108.800 0.029 0.000 2.389 34 G HA2 0.737 4.697 3.960 -0.000 0.000 0.328 34 G HA3 0.737 4.697 3.960 -0.000 0.000 0.328 34 G C -0.957 173.978 174.900 0.058 0.000 1.133 34 G CA -0.503 44.575 45.100 -0.037 0.000 0.891 34 G HN 0.542 nan 8.290 nan 0.000 0.485 35 F N -0.690 119.252 119.950 -0.014 0.000 2.611 35 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 35 F C -0.484 175.305 175.800 -0.018 0.000 1.061 35 F CA -1.648 56.343 58.000 -0.015 0.000 0.954 35 F CB 2.412 41.401 39.000 -0.018 0.000 1.301 35 F HN 0.453 nan 8.300 nan 0.000 0.482 36 K N 2.477 122.986 120.400 0.183 0.000 2.553 36 K HA 0.657 4.977 4.320 -0.000 0.000 0.250 36 K C -2.267 174.415 176.600 0.136 0.000 0.953 36 K CA -0.620 55.712 56.287 0.074 0.000 0.800 36 K CB 2.545 35.054 32.500 0.015 0.000 1.243 36 K HN 0.928 nan 8.250 nan 0.000 0.435 37 I N 3.120 123.762 120.570 0.120 0.000 2.607 37 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 37 I C -1.310 174.850 176.117 0.072 0.000 1.129 37 I CA -0.721 60.636 61.300 0.095 0.000 1.042 37 I CB 1.655 39.715 38.000 0.101 0.000 1.242 37 I HN 0.528 nan 8.210 nan 0.000 0.421 38 K N 6.308 126.759 120.400 0.084 0.000 2.276 38 K HA 0.334 4.653 4.320 -0.000 0.000 0.283 38 K C -0.901 175.810 176.600 0.186 0.000 1.044 38 K CA -0.383 55.977 56.287 0.122 0.000 0.944 38 K CB 0.512 33.063 32.500 0.085 0.000 1.012 38 K HN 0.521 nan 8.250 nan 0.000 0.472 39 H N 2.002 121.088 119.070 0.027 0.000 2.928 39 H HA 0.398 4.954 4.556 -0.000 0.000 0.371 39 H C -1.191 174.148 175.328 0.018 0.000 1.186 39 H CA -1.115 54.947 56.048 0.023 0.000 1.134 39 H CB 0.582 30.360 29.762 0.026 0.000 1.824 39 H HN 0.344 nan 8.280 nan 0.000 0.554 40 L N 1.539 122.682 121.223 -0.134 0.000 2.343 40 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 40 L C 0.073 176.755 176.870 -0.314 0.000 1.056 40 L CA -0.641 54.080 54.840 -0.198 0.000 0.804 40 L CB 1.247 43.261 42.059 -0.074 0.000 1.203 40 L HN 0.521 nan 8.230 nan 0.000 0.440 41 Q N 3.082 122.731 119.800 -0.252 0.000 2.323 41 Q HA 0.480 4.820 4.340 -0.000 0.000 0.271 41 Q C -1.143 174.803 176.000 -0.091 0.000 1.048 41 Q CA -0.621 55.072 55.803 -0.184 0.000 0.792 41 Q CB 3.514 32.129 28.738 -0.205 0.000 1.280 41 Q HN 0.537 nan 8.270 nan 0.000 0.441 42 I N 2.101 122.637 120.570 -0.057 0.000 2.353 42 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 42 I C -0.654 175.449 176.117 -0.024 0.000 0.992 42 I CA 0.082 61.363 61.300 -0.032 0.000 1.268 42 I CB 0.802 38.790 38.000 -0.020 0.000 1.387 42 I HN 0.747 nan 8.210 nan 0.000 0.478 43 S N 4.017 119.706 115.700 -0.018 0.000 2.579 43 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 43 S C -1.024 173.570 174.600 -0.010 0.000 1.141 43 S CA -1.075 57.116 58.200 -0.014 0.000 0.843 43 S CB 1.243 64.433 63.200 -0.017 0.000 1.122 43 S HN 0.682 nan 8.310 nan 0.000 0.468 44 N N 0.208 118.901 118.700 -0.011 0.000 2.514 44 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 44 N C -0.962 174.539 175.510 -0.016 0.000 1.126 44 N CA -0.484 52.559 53.050 -0.012 0.000 0.978 44 N CB 1.166 39.645 38.487 -0.014 0.000 1.106 44 N HN 0.524 nan 8.380 nan 0.000 0.461 45 V N 2.909 122.814 119.914 -0.016 0.000 2.385 45 V HA 0.213 4.333 4.120 -0.000 0.000 0.269 45 V C 0.133 176.206 176.094 -0.036 0.000 1.043 45 V CA -0.360 61.924 62.300 -0.026 0.000 0.906 45 V CB 0.446 32.255 31.823 -0.025 0.000 0.995 45 V HN 0.588 nan 8.190 nan 0.000 0.467 46 K N 3.346 123.718 120.400 -0.046 0.000 2.123 46 K HA 0.845 5.165 4.320 -0.000 0.000 0.259 46 K C 0.167 176.717 176.600 -0.084 0.000 0.960 46 K CA -0.502 55.751 56.287 -0.057 0.000 0.872 46 K CB 2.202 34.673 32.500 -0.049 0.000 1.079 46 K HN 0.890 nan 8.250 nan 0.000 0.440 47 G N 1.151 109.884 108.800 -0.111 0.000 2.601 47 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 47 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 47 G C -1.706 173.059 174.900 -0.225 0.000 1.456 47 G CA -0.684 44.309 45.100 -0.179 0.000 0.804 47 G HN 0.676 nan 8.290 nan 0.000 0.499 48 N N -1.620 116.899 118.700 -0.301 0.000 3.343 48 N HA 0.804 5.544 4.740 -0.000 0.000 0.330 48 N C -1.577 173.623 175.510 -0.516 0.000 1.560 48 N CA -1.100 51.781 53.050 -0.282 0.000 0.752 48 N CB 0.970 39.394 38.487 -0.104 0.000 1.863 48 N HN 0.352 nan 8.380 nan 0.000 0.636 49 F N -0.816 119.094 119.950 -0.067 0.000 2.547 49 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 49 F C 1.425 177.305 175.800 0.133 0.000 1.121 49 F CA -0.882 57.115 58.000 -0.005 0.000 0.911 49 F CB 2.585 41.562 39.000 -0.040 0.000 1.179 49 F HN 0.588 nan 8.300 nan 0.000 0.443 50 K N 0.287 120.849 120.400 0.270 0.000 2.243 50 K HA -0.035 4.284 4.320 -0.000 0.000 0.201 50 K C -0.336 176.378 176.600 0.191 0.000 1.051 50 K CA 0.830 57.249 56.287 0.220 0.000 0.970 50 K CB 0.218 32.775 32.500 0.095 0.000 0.755 50 K HN 0.569 nan 8.250 nan 0.000 0.465 51 D N 0.275 120.800 120.400 0.208 0.000 2.441 51 D HA 0.158 4.798 4.640 -0.000 0.000 0.231 51 D C -1.432 174.955 176.300 0.145 0.000 1.073 51 D CA -0.457 53.583 54.000 0.066 0.000 0.850 51 D CB 0.397 41.218 40.800 0.036 0.000 1.062 51 D HN 0.120 nan 8.370 nan 0.000 0.524 52 Y N 0.200 120.495 120.300 -0.008 0.000 2.638 52 Y HA 0.679 5.229 4.550 -0.000 0.000 0.335 52 Y C -0.951 174.936 175.900 -0.020 0.000 1.155 52 Y CA -1.294 56.784 58.100 -0.037 0.000 1.046 52 Y CB 1.006 39.434 38.460 -0.054 0.000 1.303 52 Y HN 0.129 nan 8.280 nan 0.000 0.460 53 S N 1.437 117.207 115.700 0.116 0.000 2.569 53 S HA 0.962 5.432 4.470 -0.000 0.000 0.280 53 S C -1.461 173.217 174.600 0.130 0.000 1.111 53 S CA 0.061 58.295 58.200 0.058 0.000 0.887 53 S CB 1.641 64.851 63.200 0.016 0.000 1.095 53 S HN 1.783 nan 8.310 nan 0.000 0.476 54 A N 2.054 124.944 122.820 0.116 0.000 2.574 54 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 54 A C -1.472 176.178 177.584 0.111 0.000 1.062 54 A CA -0.603 51.513 52.037 0.132 0.000 0.686 54 A CB 1.669 20.777 19.000 0.181 0.000 1.285 54 A HN 1.032 nan 8.150 nan 0.000 0.403 55 V N 2.728 122.707 119.914 0.108 0.000 2.370 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.283 55 V C -0.535 175.641 176.094 0.137 0.000 1.023 55 V CA -0.046 62.313 62.300 0.099 0.000 0.857 55 V CB 0.921 32.786 31.823 0.071 0.000 0.985 55 V HN 0.629 nan 8.190 nan 0.000 0.443 56 I N 4.563 125.223 120.570 0.150 0.000 2.411 56 I HA 0.427 4.597 4.170 -0.000 0.000 0.284 56 I C -0.578 175.633 176.117 0.157 0.000 1.012 56 I CA -0.205 61.216 61.300 0.201 0.000 1.119 56 I CB 1.575 39.726 38.000 0.252 0.000 1.261 56 I HN 0.489 nan 8.210 nan 0.000 0.448 57 D N 7.629 128.124 120.400 0.158 0.000 2.440 57 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 57 D C -1.680 174.673 176.300 0.088 0.000 1.084 57 D CA -0.230 53.829 54.000 0.098 0.000 0.843 57 D CB 1.765 42.601 40.800 0.061 0.000 1.097 57 D HN 0.343 nan 8.370 nan 0.000 0.531 58 F N 2.772 122.601 119.950 -0.201 0.000 2.578 58 F HA 0.310 4.837 4.527 -0.000 0.000 0.311 58 F C -1.416 174.203 175.800 -0.302 0.000 1.094 58 F CA -0.942 56.797 58.000 -0.434 0.000 0.923 58 F CB 1.961 40.493 39.000 -0.780 0.000 1.230 58 F HN 0.091 nan 8.300 nan 0.000 0.450 59 D N 6.868 126.590 120.400 -1.129 0.000 2.441 59 D HA 0.447 5.087 4.640 -0.000 0.000 0.231 59 D C -2.247 173.465 176.300 -0.981 0.000 1.073 59 D CA -2.421 51.113 54.000 -0.777 0.000 0.850 59 D CB 1.984 42.505 40.800 -0.465 0.000 1.062 59 D HN 0.175 nan 8.370 nan 0.000 0.524 60 P HA 0.021 nan 4.420 nan 0.000 0.230 60 P C 0.910 178.082 177.300 -0.214 0.000 1.158 60 P CA 0.456 63.365 63.100 -0.317 0.000 0.769 60 P CB 0.288 31.945 31.700 -0.072 0.000 0.807 61 A N 0.333 123.022 122.820 -0.219 0.000 1.930 61 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 61 A C 2.140 179.642 177.584 -0.137 0.000 1.175 61 A CA 2.165 54.118 52.037 -0.140 0.000 0.627 61 A CB -1.056 17.872 19.000 -0.120 0.000 0.815 61 A HN 0.346 nan 8.150 nan 0.000 0.443 62 S N -3.087 112.490 115.700 -0.204 0.000 2.578 62 S HA 0.518 4.988 4.470 -0.000 0.000 0.228 62 S C 0.833 175.348 174.600 -0.142 0.000 1.022 62 S CA 1.062 59.178 58.200 -0.141 0.000 0.967 62 S CB 0.208 63.336 63.200 -0.119 0.000 0.914 62 S HN 1.999 nan 8.310 nan 0.000 0.515 63 A N 1.479 124.126 122.820 -0.289 0.000 2.846 63 A HA -0.149 4.171 4.320 -0.000 0.000 0.287 63 A C 0.157 177.677 177.584 -0.108 0.000 1.469 63 A CA 1.077 53.008 52.037 -0.176 0.000 0.757 63 A CB -2.450 16.612 19.000 0.103 0.000 1.033 63 A HN 0.896 nan 8.150 nan 0.000 0.516 64 E N -0.871 119.053 120.200 -0.459 0.000 2.312 64 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 64 E C -0.719 175.557 176.600 -0.539 0.000 0.894 64 E CA -1.115 55.097 56.400 -0.312 0.000 0.773 64 E CB 1.264 30.982 29.700 0.030 0.000 1.241 64 E HN 0.300 nan 8.360 nan 0.000 0.432 65 F N 1.203 120.786 119.950 -0.611 0.000 2.384 65 F HA 0.249 4.776 4.527 -0.000 0.000 0.338 65 F C 1.364 177.061 175.800 -0.172 0.000 1.103 65 F CA -0.343 57.479 58.000 -0.297 0.000 1.157 65 F CB 1.362 40.105 39.000 -0.428 0.000 1.167 65 F HN 0.464 nan 8.300 nan 0.000 0.529 66 K N 1.059 121.507 120.400 0.080 0.000 2.365 66 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 66 K C -0.581 176.071 176.600 0.087 0.000 1.079 66 K CA 0.318 56.638 56.287 0.055 0.000 0.979 66 K CB 0.470 32.967 32.500 -0.006 0.000 0.929 66 K HN 0.485 nan 8.250 nan 0.000 0.523 67 K N 0.263 120.738 120.400 0.126 0.000 2.587 67 K HA 0.302 4.622 4.320 -0.000 0.000 0.256 67 K C -2.116 174.573 176.600 0.149 0.000 0.974 67 K CA -0.535 55.814 56.287 0.103 0.000 0.855 67 K CB 0.921 33.460 32.500 0.066 0.000 1.292 67 K HN -0.049 nan 8.250 nan 0.000 0.444 68 L N 3.843 125.137 121.223 0.118 0.000 2.441 68 L HA 0.562 4.902 4.340 -0.000 0.000 0.270 68 L C -1.868 175.064 176.870 0.103 0.000 0.973 68 L CA -0.109 54.821 54.840 0.150 0.000 0.842 68 L CB 1.704 43.853 42.059 0.151 0.000 1.239 68 L HN 0.612 nan 8.230 nan 0.000 0.406 69 D N 4.527 124.992 120.400 0.109 0.000 2.593 69 D HA 0.525 5.165 4.640 -0.000 0.000 0.251 69 D C -0.966 175.407 176.300 0.121 0.000 1.140 69 D CA -0.025 54.017 54.000 0.069 0.000 0.855 69 D CB 2.650 43.465 40.800 0.025 0.000 1.267 69 D HN 0.209 nan 8.370 nan 0.000 0.532 70 V N 1.624 121.632 119.914 0.157 0.000 2.555 70 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 70 V C 0.232 176.373 176.094 0.078 0.000 1.038 70 V CA -0.554 61.826 62.300 0.134 0.000 0.887 70 V CB 2.118 34.021 31.823 0.132 0.000 0.991 70 V HN 0.474 nan 8.190 nan 0.000 0.434 71 T N 5.279 119.866 114.554 0.054 0.000 2.812 71 T HA 0.732 5.082 4.350 -0.000 0.000 0.282 71 T C -0.551 174.142 174.700 -0.011 0.000 0.990 71 T CA -0.170 61.936 62.100 0.010 0.000 0.960 71 T CB 1.287 70.163 68.868 0.013 0.000 0.948 71 T HN 0.403 nan 8.240 nan 0.000 0.438 72 I N 2.832 123.336 120.570 -0.110 0.000 2.406 72 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 72 I C 0.279 176.271 176.117 -0.209 0.000 0.999 72 I CA -0.839 60.335 61.300 -0.209 0.000 1.124 72 I CB 1.578 39.247 38.000 -0.553 0.000 1.289 72 I HN 0.246 nan 8.210 nan 0.000 0.441 73 K N 6.594 126.938 120.400 -0.094 0.000 2.262 73 K HA 0.228 4.548 4.320 -0.000 0.000 0.288 73 K C 0.928 177.502 176.600 -0.042 0.000 1.090 73 K CA -0.331 55.927 56.287 -0.049 0.000 0.918 73 K CB 0.947 33.452 32.500 0.008 0.000 1.139 73 K HN 0.558 nan 8.250 nan 0.000 0.462 74 I N 2.397 122.893 120.570 -0.124 0.000 2.264 74 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 74 I C 2.150 178.259 176.117 -0.013 0.000 1.111 74 I CA 1.261 62.457 61.300 -0.173 0.000 1.382 74 I CB -1.149 36.657 38.000 -0.323 0.000 1.060 74 I HN 0.582 nan 8.210 nan 0.000 0.418 75 A N 0.379 123.210 122.820 0.018 0.000 2.194 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 75 A C 2.023 179.643 177.584 0.060 0.000 1.162 75 A CA 1.699 53.764 52.037 0.046 0.000 0.674 75 A CB -0.685 18.339 19.000 0.040 0.000 0.789 75 A HN 0.565 nan 8.150 nan 0.000 0.470 76 S N -0.476 115.285 115.700 0.101 0.000 2.561 76 S HA 0.386 4.856 4.470 -0.000 0.000 0.245 76 S C 0.204 174.851 174.600 0.080 0.000 1.001 76 S CA -0.013 58.249 58.200 0.103 0.000 1.002 76 S CB -0.930 62.346 63.200 0.127 0.000 0.805 76 S HN 0.384 nan 8.310 nan 0.000 0.458 77 V N 1.335 121.250 119.914 0.002 0.000 3.032 77 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 77 V C 0.517 176.500 176.094 -0.184 0.000 1.097 77 V CA -0.316 61.822 62.300 -0.271 0.000 1.191 77 V CB 0.033 31.709 31.823 -0.244 0.000 0.964 77 V HN 0.716 nan 8.190 nan 0.000 0.494 78 N N 1.264 119.809 118.700 -0.259 0.000 2.621 78 N HA 0.191 4.931 4.740 -0.000 0.000 0.271 78 N C 0.254 175.665 175.510 -0.166 0.000 1.181 78 N CA 0.191 53.149 53.050 -0.153 0.000 0.805 78 N CB 1.640 40.065 38.487 -0.102 0.000 1.351 78 N HN 0.932 nan 8.380 nan 0.000 0.539 79 T N -0.394 114.082 114.554 -0.131 0.000 3.186 79 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 79 T C 0.349 175.005 174.700 -0.074 0.000 1.029 79 T CA -0.055 61.979 62.100 -0.109 0.000 0.916 79 T CB -0.122 68.686 68.868 -0.099 0.000 1.041 79 T HN 0.575 nan 8.240 nan 0.000 0.562 80 E N 1.343 121.504 120.200 -0.065 0.000 2.271 80 E HA -0.179 4.171 4.350 -0.000 0.000 0.223 80 E C -0.526 176.052 176.600 -0.037 0.000 1.223 80 E CA 0.439 56.812 56.400 -0.046 0.000 0.704 80 E CB -1.702 27.973 29.700 -0.041 0.000 1.194 80 E HN 0.724 nan 8.360 nan 0.000 0.375 81 N N 0.519 119.198 118.700 -0.036 0.000 3.429 81 N HA 0.027 4.767 4.740 -0.000 0.000 0.221 81 N C 0.356 175.851 175.510 -0.025 0.000 1.195 81 N CA 0.205 53.237 53.050 -0.029 0.000 0.938 81 N CB 0.767 39.235 38.487 -0.032 0.000 1.609 81 N HN 0.079 nan 8.380 nan 0.000 0.704 82 Q N 1.838 121.627 119.800 -0.017 0.000 2.096 82 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 82 Q C 0.928 176.926 176.000 -0.003 0.000 0.982 82 Q CA 2.860 58.657 55.803 -0.010 0.000 0.850 82 Q CB -0.048 28.686 28.738 -0.007 0.000 0.901 82 Q HN 0.704 nan 8.270 nan 0.000 0.422 83 T N -0.175 114.375 114.554 -0.006 0.000 2.951 83 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 83 T C 1.653 176.362 174.700 0.015 0.000 1.073 83 T CA 0.974 63.075 62.100 0.000 0.000 1.134 83 T CB -0.189 68.669 68.868 -0.016 0.000 0.884 83 T HN 0.279 nan 8.240 nan 0.000 0.479 84 R N 1.110 121.609 120.500 -0.002 0.000 2.075 84 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 84 R C 1.619 177.905 176.300 -0.024 0.000 1.126 84 R CA 1.507 57.600 56.100 -0.013 0.000 0.963 84 R CB -0.179 30.094 30.300 -0.045 0.000 0.858 84 R HN 0.280 nan 8.270 nan 0.000 0.435 85 D N 0.361 120.750 120.400 -0.018 0.000 2.144 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 85 D C 1.469 177.789 176.300 0.034 0.000 0.978 85 D CA 0.877 54.873 54.000 -0.007 0.000 0.833 85 D CB -0.402 40.386 40.800 -0.020 0.000 0.961 85 D HN 0.240 nan 8.370 nan 0.000 0.470 86 N N 0.237 118.965 118.700 0.047 0.000 2.120 86 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 86 N C 1.735 177.321 175.510 0.127 0.000 1.024 86 N CA 0.748 53.844 53.050 0.077 0.000 0.852 86 N CB -0.560 37.966 38.487 0.065 0.000 1.003 86 N HN 0.494 nan 8.380 nan 0.000 0.424 87 H N 0.594 119.657 119.070 -0.012 0.000 2.462 87 H HA 0.114 4.670 4.556 -0.000 0.000 0.292 87 H C 1.973 177.283 175.328 -0.030 0.000 1.049 87 H CA 0.385 56.426 56.048 -0.012 0.000 1.334 87 H CB 0.211 29.940 29.762 -0.056 0.000 1.404 87 H HN 0.096 nan 8.280 nan 0.000 0.544 88 L N 0.715 121.856 121.223 -0.137 0.000 2.201 88 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 88 L C 2.461 179.473 176.870 0.236 0.000 1.105 88 L CA 0.637 55.401 54.840 -0.128 0.000 0.775 88 L CB -0.164 41.917 42.059 0.036 0.000 0.913 88 L HN 0.339 nan 8.230 nan 0.000 0.440 89 Q N -0.356 119.568 119.800 0.206 0.000 2.224 89 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 89 Q C 0.863 176.994 176.000 0.219 0.000 0.970 89 Q CA 0.778 56.723 55.803 0.237 0.000 0.865 89 Q CB -0.204 28.628 28.738 0.157 0.000 0.922 89 Q HN 0.484 nan 8.270 nan 0.000 0.445 90 Q N 0.835 120.738 119.800 0.173 0.000 2.500 90 Q HA 0.005 4.345 4.340 -0.000 0.000 0.215 90 Q C 0.844 176.923 176.000 0.131 0.000 1.062 90 Q CA 0.144 56.038 55.803 0.152 0.000 0.996 90 Q CB 0.162 29.006 28.738 0.177 0.000 1.239 90 Q HN 0.085 nan 8.270 nan 0.000 0.578 91 D N 0.487 120.942 120.400 0.092 0.000 2.218 91 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 91 D C 0.747 177.018 176.300 -0.047 0.000 0.976 91 D CA 1.322 55.353 54.000 0.052 0.000 0.853 91 D CB 0.040 40.867 40.800 0.044 0.000 0.939 91 D HN 0.527 nan 8.370 nan 0.000 0.481 92 D N -1.144 119.194 120.400 -0.103 0.000 2.340 92 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 92 D C 0.651 176.475 176.300 -0.794 0.000 1.039 92 D CA 0.227 54.015 54.000 -0.355 0.000 0.866 92 D CB -0.101 40.524 40.800 -0.293 0.000 0.913 92 D HN 0.250 nan 8.370 nan 0.000 0.523 93 F N -1.057 118.673 119.950 -0.367 0.000 2.022 93 F HA 0.309 4.836 4.527 -0.000 0.000 0.211 93 F C 1.538 177.131 175.800 -0.344 0.000 1.278 93 F CA -0.755 56.892 58.000 -0.588 0.000 1.261 93 F CB -0.283 38.428 39.000 -0.481 0.000 1.929 93 F HN -0.298 nan 8.300 nan 0.000 0.136 94 F N 0.480 120.628 119.950 0.330 0.000 2.367 94 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 94 F C 1.005 176.970 175.800 0.274 0.000 1.094 94 F CA 1.126 59.347 58.000 0.368 0.000 1.409 94 F CB 0.033 39.231 39.000 0.330 0.000 1.064 94 F HN 0.041 nan 8.300 nan 0.000 0.528 95 K N 0.387 121.021 120.400 0.389 0.000 3.096 95 K HA -0.272 4.048 4.320 -0.000 0.000 0.266 95 K C 0.804 177.600 176.600 0.327 0.000 1.043 95 K CA 0.306 56.790 56.287 0.327 0.000 0.758 95 K CB -1.234 31.492 32.500 0.376 0.000 1.260 95 K HN 0.290 nan 8.250 nan 0.000 0.481 96 A N 0.331 123.323 122.820 0.287 0.000 2.084 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 96 A C 1.875 179.533 177.584 0.123 0.000 1.161 96 A CA 2.047 54.204 52.037 0.201 0.000 0.653 96 A CB -0.372 18.721 19.000 0.156 0.000 0.802 96 A HN 0.520 nan 8.150 nan 0.000 0.457 97 K N 0.378 120.839 120.400 0.101 0.000 2.002 97 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 97 K C 2.023 178.615 176.600 -0.013 0.000 1.048 97 K CA 2.224 58.536 56.287 0.043 0.000 0.930 97 K CB -0.307 32.217 32.500 0.040 0.000 0.714 97 K HN 0.454 nan 8.250 nan 0.000 0.438 98 K N -1.505 118.856 120.400 -0.064 0.000 2.116 98 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 98 K C -0.186 176.165 176.600 -0.415 0.000 1.052 98 K CA 0.794 56.901 56.287 -0.301 0.000 0.952 98 K CB 0.192 32.405 32.500 -0.479 0.000 0.729 98 K HN 0.110 nan 8.250 nan 0.000 0.446 99 Y N 0.864 121.212 120.300 0.080 0.000 2.837 99 Y HA 0.266 4.816 4.550 -0.000 0.000 0.356 99 Y C -1.972 173.965 175.900 0.062 0.000 1.035 99 Y CA -2.467 55.680 58.100 0.079 0.000 1.165 99 Y CB 1.325 39.855 38.460 0.116 0.000 1.147 99 Y HN 0.118 nan 8.280 nan 0.000 0.628 100 P HA -0.133 nan 4.420 nan 0.000 0.218 100 P C -0.381 176.938 177.300 0.032 0.000 1.148 100 P CA 1.374 64.515 63.100 0.069 0.000 0.822 100 P CB 0.423 32.145 31.700 0.037 0.000 0.784 101 D N -1.345 119.078 120.400 0.038 0.000 2.661 101 D HA 0.459 5.099 4.640 -0.000 0.000 0.228 101 D C -0.192 176.085 176.300 -0.038 0.000 1.183 101 D CA -0.997 52.982 54.000 -0.035 0.000 0.844 101 D CB 1.032 41.812 40.800 -0.034 0.000 1.555 101 D HN -0.047 nan 8.370 nan 0.000 0.453 102 M N -0.081 119.438 119.600 -0.135 0.000 2.508 102 M HA 0.712 5.192 4.480 -0.000 0.000 0.327 102 M C -1.064 175.179 176.300 -0.094 0.000 1.160 102 M CA -0.441 54.789 55.300 -0.117 0.000 0.980 102 M CB 2.264 34.746 32.600 -0.196 0.000 1.693 102 M HN 0.480 nan 8.290 nan 0.000 0.452 103 T N 0.199 114.739 114.554 -0.024 0.000 2.863 103 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 103 T C -1.325 173.434 174.700 0.098 0.000 1.009 103 T CA -0.559 61.553 62.100 0.020 0.000 0.989 103 T CB 1.624 70.503 68.868 0.018 0.000 1.004 103 T HN 0.648 nan 8.240 nan 0.000 0.455 104 F N 2.025 121.946 119.950 -0.048 0.000 2.493 104 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 104 F C -0.663 175.135 175.800 -0.003 0.000 1.126 104 F CA -0.463 57.522 58.000 -0.025 0.000 0.937 104 F CB 2.090 41.064 39.000 -0.044 0.000 1.146 104 F HN 0.713 nan 8.300 nan 0.000 0.442 105 T N 7.834 121.901 114.554 -0.812 0.000 2.833 105 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 105 T C -0.087 174.075 174.700 -0.897 0.000 1.015 105 T CA -0.521 61.199 62.100 -0.633 0.000 0.963 105 T CB 0.868 69.560 68.868 -0.292 0.000 0.955 105 T HN 0.745 nan 8.240 nan 0.000 0.449 106 M N 3.624 122.815 119.600 -0.683 0.000 2.248 106 M HA 0.153 4.633 4.480 -0.000 0.000 0.345 106 M C 0.787 176.984 176.300 -0.171 0.000 1.243 106 M CA 0.731 55.829 55.300 -0.336 0.000 1.090 106 M CB 0.431 33.012 32.600 -0.031 0.000 1.683 106 M HN 0.562 nan 8.290 nan 0.000 0.450 107 K N 2.592 122.939 120.400 -0.089 0.000 2.399 107 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 107 K C -0.432 176.180 176.600 0.020 0.000 1.103 107 K CA 0.240 56.504 56.287 -0.038 0.000 0.986 107 K CB 0.700 33.176 32.500 -0.040 0.000 0.952 107 K HN 0.578 nan 8.250 nan 0.000 0.541 108 K N 0.201 120.639 120.400 0.064 0.000 2.584 108 K HA 0.063 4.383 4.320 -0.000 0.000 0.260 108 K C -2.366 174.333 176.600 0.166 0.000 0.949 108 K CA -0.593 55.750 56.287 0.094 0.000 0.888 108 K CB 1.051 33.582 32.500 0.051 0.000 1.330 108 K HN -0.118 nan 8.250 nan 0.000 0.432 109 Y N 3.469 123.807 120.300 0.064 0.000 2.393 109 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 109 Y C -1.169 174.775 175.900 0.073 0.000 0.988 109 Y CA -0.412 57.740 58.100 0.086 0.000 1.078 109 Y CB 1.520 40.069 38.460 0.149 0.000 1.203 109 Y HN 0.559 nan 8.280 nan 0.000 0.453 110 E N 5.794 125.687 120.200 -0.512 0.000 2.244 110 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 110 E C -1.408 174.916 176.600 -0.461 0.000 0.884 110 E CA -1.145 55.067 56.400 -0.312 0.000 0.777 110 E CB 1.971 31.583 29.700 -0.146 0.000 1.197 110 E HN 0.448 nan 8.360 nan 0.000 0.416 111 K N 3.527 123.812 120.400 -0.192 0.000 2.295 111 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 111 K C 0.233 176.811 176.600 -0.036 0.000 1.011 111 K CA -0.005 56.262 56.287 -0.032 0.000 0.953 111 K CB 0.877 33.470 32.500 0.153 0.000 0.956 111 K HN 0.663 nan 8.250 nan 0.000 0.477 112 I N 1.036 121.608 120.570 0.004 0.000 3.136 112 I HA -0.041 4.129 4.170 -0.000 0.000 0.262 112 I C 0.279 176.420 176.117 0.040 0.000 1.132 112 I CA 0.350 61.657 61.300 0.011 0.000 1.450 112 I CB 0.295 38.298 38.000 0.005 0.000 1.315 112 I HN 0.737 nan 8.210 nan 0.000 0.460 113 D N -2.206 118.236 120.400 0.070 0.000 2.838 113 D HA 0.065 4.705 4.640 -0.000 0.000 0.334 113 D C -0.385 175.980 176.300 0.108 0.000 1.315 113 D CA -0.658 53.386 54.000 0.073 0.000 0.917 113 D CB -0.093 40.739 40.800 0.054 0.000 1.435 113 D HN -0.112 nan 8.370 nan 0.000 0.517 114 N N -0.769 117.987 118.700 0.093 0.000 2.573 114 N HA -0.046 4.694 4.740 -0.000 0.000 0.187 114 N C 0.640 176.231 175.510 0.134 0.000 1.107 114 N CA 0.581 53.698 53.050 0.112 0.000 0.918 114 N CB 0.366 38.901 38.487 0.080 0.000 0.966 114 N HN 0.404 nan 8.380 nan 0.000 0.448 115 E N -0.073 120.200 120.200 0.122 0.000 2.399 115 E HA 0.193 4.543 4.350 -0.000 0.000 0.205 115 E C -0.325 176.360 176.600 0.142 0.000 0.906 115 E CA 0.354 56.826 56.400 0.120 0.000 0.998 115 E CB 0.670 30.421 29.700 0.085 0.000 1.002 115 E HN 0.046 nan 8.360 nan 0.000 0.501 116 K N -0.614 119.872 120.400 0.143 0.000 2.422 116 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 116 K C -0.822 175.865 176.600 0.145 0.000 0.933 116 K CA -0.610 55.756 56.287 0.133 0.000 0.798 116 K CB 2.321 34.868 32.500 0.077 0.000 1.238 116 K HN 0.075 nan 8.250 nan 0.000 0.428 117 G N 1.098 109.979 108.800 0.136 0.000 2.649 117 G HA2 0.353 4.313 3.960 -0.000 0.000 0.290 117 G HA3 0.353 4.313 3.960 -0.000 0.000 0.290 117 G C -1.761 173.054 174.900 -0.142 0.000 1.426 117 G CA -0.605 44.462 45.100 -0.055 0.000 0.794 117 G HN 0.343 nan 8.290 nan 0.000 0.483 118 K N 0.974 121.168 120.400 -0.344 0.000 2.404 118 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 118 K C -0.410 176.062 176.600 -0.213 0.000 1.026 118 K CA -0.526 55.641 56.287 -0.201 0.000 0.951 118 K CB 0.965 33.381 32.500 -0.140 0.000 1.203 118 K HN 0.537 nan 8.250 nan 0.000 0.446 119 M N 2.976 122.558 119.600 -0.030 0.000 2.233 119 M HA 0.216 4.696 4.480 -0.000 0.000 0.355 119 M C -0.981 175.396 176.300 0.129 0.000 1.191 119 M CA 0.240 55.614 55.300 0.122 0.000 1.101 119 M CB 1.360 34.079 32.600 0.199 0.000 1.592 119 M HN 0.408 nan 8.290 nan 0.000 0.461 120 T N 3.784 118.432 114.554 0.156 0.000 2.840 120 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 120 T C -0.352 174.444 174.700 0.159 0.000 0.991 120 T CA -0.681 61.508 62.100 0.148 0.000 0.964 120 T CB 1.545 70.456 68.868 0.073 0.000 0.954 120 T HN 0.898 nan 8.240 nan 0.000 0.438 121 G N 1.176 110.112 108.800 0.226 0.000 2.721 121 G HA2 0.616 4.575 3.960 -0.000 0.000 0.296 121 G HA3 0.616 4.575 3.960 -0.000 0.000 0.296 121 G C -1.171 173.731 174.900 0.004 0.000 1.383 121 G CA -0.616 44.430 45.100 -0.091 0.000 0.788 121 G HN 0.524 nan 8.290 nan 0.000 0.500 122 T N 0.926 115.356 114.554 -0.205 0.000 2.749 122 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 122 T C -0.566 174.199 174.700 0.108 0.000 0.970 122 T CA -0.121 61.974 62.100 -0.007 0.000 0.980 122 T CB 1.142 69.982 68.868 -0.045 0.000 0.924 122 T HN 0.353 nan 8.240 nan 0.000 0.456 123 L N 4.275 125.689 121.223 0.319 0.000 2.289 123 L HA 0.549 4.888 4.340 -0.000 0.000 0.285 123 L C -0.048 177.013 176.870 0.319 0.000 1.049 123 L CA 0.175 55.221 54.840 0.343 0.000 0.804 123 L CB 1.314 43.565 42.059 0.320 0.000 1.195 123 L HN 0.573 nan 8.230 nan 0.000 0.428 124 T N 6.468 121.125 114.554 0.171 0.000 2.815 124 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 124 T C -0.307 174.421 174.700 0.046 0.000 1.000 124 T CA -0.184 62.009 62.100 0.155 0.000 0.958 124 T CB 0.504 69.430 68.868 0.097 0.000 0.944 124 T HN 0.380 nan 8.240 nan 0.000 0.442 125 I N 1.643 122.241 120.570 0.046 0.000 2.433 125 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 125 I C 0.867 177.001 176.117 0.028 0.000 1.001 125 I CA -1.367 59.916 61.300 -0.029 0.000 1.119 125 I CB 1.583 39.437 38.000 -0.244 0.000 1.289 125 I HN 0.811 nan 8.210 nan 0.000 0.438 126 A N 4.664 127.489 122.820 0.009 0.000 2.550 126 A HA -0.112 4.208 4.320 -0.000 0.000 0.298 126 A C 1.506 178.618 177.584 -0.787 0.000 1.485 126 A CA 1.099 52.921 52.037 -0.358 0.000 0.780 126 A CB -1.813 17.086 19.000 -0.168 0.000 1.045 126 A HN 1.924 nan 8.150 nan 0.000 0.423 127 G N -3.321 105.276 108.800 -0.338 0.000 2.179 127 G HA2 0.045 4.004 3.960 -0.000 0.000 0.260 127 G HA3 0.045 4.004 3.960 -0.000 0.000 0.260 127 G C 0.919 175.802 174.900 -0.028 0.000 0.977 127 G CA 0.850 45.867 45.100 -0.138 0.000 0.641 127 G HN 2.402 nan 8.290 nan 0.000 0.533 128 V N 0.287 120.208 119.914 0.012 0.000 2.459 128 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 128 V C -0.066 176.138 176.094 0.184 0.000 1.029 128 V CA 0.201 62.552 62.300 0.084 0.000 0.874 128 V CB 1.938 33.806 31.823 0.074 0.000 0.985 128 V HN 0.464 nan 8.190 nan 0.000 0.438 129 S N 5.512 121.267 115.700 0.092 0.000 2.501 129 S HA 0.764 5.234 4.470 -0.000 0.000 0.301 129 S C -0.723 173.859 174.600 -0.031 0.000 1.096 129 S CA -0.687 57.578 58.200 0.108 0.000 1.063 129 S CB 1.545 64.785 63.200 0.066 0.000 1.042 129 S HN 0.967 nan 8.310 nan 0.000 0.494 130 K N 1.660 122.056 120.400 -0.006 0.000 2.527 130 K HA 0.384 4.703 4.320 -0.000 0.000 0.260 130 K C -2.016 174.608 176.600 0.041 0.000 0.937 130 K CA -0.614 55.587 56.287 -0.142 0.000 0.826 130 K CB 1.201 33.361 32.500 -0.567 0.000 1.359 130 K HN 0.344 nan 8.250 nan 0.000 0.434 131 D N 3.683 124.093 120.400 0.016 0.000 2.312 131 D HA 0.285 4.925 4.640 -0.000 0.000 0.252 131 D C -0.055 176.303 176.300 0.097 0.000 1.150 131 D CA 0.078 54.118 54.000 0.067 0.000 0.870 131 D CB 0.528 41.345 40.800 0.029 0.000 1.153 131 D HN 0.535 nan 8.370 nan 0.000 0.457 132 I N -1.283 119.391 120.570 0.173 0.000 2.957 132 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 132 I C -0.363 175.838 176.117 0.139 0.000 1.063 132 I CA -1.349 60.045 61.300 0.157 0.000 1.033 132 I CB 2.051 40.168 38.000 0.195 0.000 1.230 132 I HN 0.087 nan 8.210 nan 0.000 0.447 133 V N 2.654 122.617 119.914 0.083 0.000 2.513 133 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 133 V C -0.799 175.308 176.094 0.022 0.000 1.035 133 V CA -0.534 61.801 62.300 0.058 0.000 0.889 133 V CB 1.460 33.301 31.823 0.030 0.000 0.988 133 V HN 0.754 nan 8.190 nan 0.000 0.440 134 L N 3.332 124.560 121.223 0.009 0.000 2.362 134 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 134 L C -0.807 176.058 176.870 -0.008 0.000 1.002 134 L CA -0.752 54.069 54.840 -0.032 0.000 0.818 134 L CB 2.059 44.054 42.059 -0.107 0.000 1.298 134 L HN 0.588 nan 8.230 nan 0.000 0.420 135 D N 2.595 122.992 120.400 -0.006 0.000 2.316 135 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 135 D C -0.034 176.292 176.300 0.044 0.000 1.171 135 D CA 0.047 54.056 54.000 0.015 0.000 0.856 135 D CB 1.856 42.663 40.800 0.012 0.000 1.090 135 D HN 0.534 nan 8.370 nan 0.000 0.476 136 A N 3.008 125.884 122.820 0.092 0.000 2.328 136 A HA 0.411 4.730 4.320 -0.000 0.000 0.284 136 A C 0.146 177.841 177.584 0.185 0.000 1.160 136 A CA -0.491 51.646 52.037 0.166 0.000 0.818 136 A CB 0.609 19.781 19.000 0.287 0.000 1.087 136 A HN 0.539 nan 8.150 nan 0.000 0.504 137 E N 2.562 122.878 120.200 0.195 0.000 2.255 137 E HA 0.468 4.818 4.350 -0.000 0.000 0.256 137 E C -1.539 175.184 176.600 0.205 0.000 0.887 137 E CA -0.526 55.975 56.400 0.168 0.000 0.782 137 E CB 0.760 30.524 29.700 0.106 0.000 1.214 137 E HN 0.554 nan 8.360 nan 0.000 0.417 138 I N 4.608 125.295 120.570 0.194 0.000 2.421 138 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 138 I C 1.422 177.611 176.117 0.119 0.000 1.089 138 I CA 0.355 61.755 61.300 0.167 0.000 1.354 138 I CB 1.304 39.370 38.000 0.111 0.000 1.413 138 I HN 0.800 nan 8.210 nan 0.000 0.513 139 G N 4.416 113.284 108.800 0.112 0.000 2.511 139 G HA2 0.346 4.306 3.960 -0.000 0.000 0.217 139 G HA3 0.346 4.306 3.960 -0.000 0.000 0.217 139 G C 0.660 175.593 174.900 0.055 0.000 1.133 139 G CA 0.607 45.748 45.100 0.068 0.000 0.792 139 G HN 0.819 nan 8.290 nan 0.000 0.539 140 G N -1.388 107.447 108.800 0.058 0.000 2.657 140 G HA2 0.442 4.402 3.960 -0.000 0.000 0.303 140 G HA3 0.442 4.402 3.960 -0.000 0.000 0.303 140 G C -2.002 172.925 174.900 0.044 0.000 1.457 140 G CA -0.409 44.719 45.100 0.047 0.000 0.982 140 G HN 0.333 nan 8.290 nan 0.000 0.583 141 V N 0.813 120.758 119.914 0.053 0.000 2.540 141 V HA 0.949 5.069 4.120 -0.000 0.000 0.302 141 V C 0.262 176.389 176.094 0.056 0.000 1.035 141 V CA 0.178 62.518 62.300 0.067 0.000 0.873 141 V CB 1.345 33.236 31.823 0.115 0.000 0.992 141 V HN 1.771 nan 8.190 nan 0.000 0.428 142 A N 4.722 127.573 122.820 0.052 0.000 2.608 142 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 142 A C -1.208 176.396 177.584 0.034 0.000 1.066 142 A CA -0.848 51.211 52.037 0.037 0.000 0.676 142 A CB 1.737 20.756 19.000 0.030 0.000 1.277 142 A HN 0.631 nan 8.150 nan 0.000 0.413 143 K N 0.932 121.347 120.400 0.025 0.000 2.211 143 K HA 0.500 4.820 4.320 -0.000 0.000 0.275 143 K C 0.651 177.262 176.600 0.017 0.000 1.024 143 K CA -0.050 56.249 56.287 0.020 0.000 0.887 143 K CB 1.798 34.306 32.500 0.014 0.000 1.084 143 K HN 0.901 nan 8.250 nan 0.000 0.463 144 G N 1.708 110.518 108.800 0.017 0.000 2.611 144 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.273 144 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.273 144 G C 0.942 175.849 174.900 0.011 0.000 1.305 144 G CA -0.379 44.729 45.100 0.015 0.000 1.010 144 G HN 0.649 nan 8.290 nan 0.000 0.509 145 K N -0.127 120.279 120.400 0.010 0.000 2.063 145 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 145 K C 1.306 177.910 176.600 0.007 0.000 1.048 145 K CA 1.943 58.234 56.287 0.008 0.000 0.928 145 K CB -0.618 31.886 32.500 0.007 0.000 0.713 145 K HN 0.577 nan 8.250 nan 0.000 0.442 146 D N -0.373 120.032 120.400 0.008 0.000 2.323 146 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 146 D C 0.981 177.285 176.300 0.007 0.000 1.129 146 D CA 0.481 54.486 54.000 0.007 0.000 0.865 146 D CB 0.167 40.971 40.800 0.007 0.000 0.913 146 D HN 0.437 nan 8.370 nan 0.000 0.517 147 G N -0.150 108.655 108.800 0.008 0.000 2.184 147 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 147 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 147 G C 0.131 175.036 174.900 0.009 0.000 0.975 147 G CA 0.357 45.461 45.100 0.007 0.000 0.642 147 G HN 0.487 nan 8.290 nan 0.000 0.536 148 K N 0.822 121.228 120.400 0.011 0.000 2.123 148 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 148 K C 0.207 176.819 176.600 0.019 0.000 0.960 148 K CA -0.864 55.431 56.287 0.014 0.000 0.872 148 K CB 1.285 33.793 32.500 0.014 0.000 1.079 148 K HN 0.151 nan 8.250 nan 0.000 0.440 149 E N 2.490 122.704 120.200 0.024 0.000 2.398 149 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 149 E C -0.595 176.030 176.600 0.040 0.000 1.046 149 E CA 0.307 56.728 56.400 0.034 0.000 0.908 149 E CB 0.746 30.471 29.700 0.042 0.000 0.963 149 E HN 0.484 nan 8.360 nan 0.000 0.431 150 K N 1.057 121.484 120.400 0.044 0.000 2.464 150 K HA 0.707 5.027 4.320 -0.000 0.000 0.253 150 K C -0.417 176.210 176.600 0.046 0.000 0.933 150 K CA -0.808 55.505 56.287 0.044 0.000 0.801 150 K CB 1.386 33.906 32.500 0.033 0.000 1.271 150 K HN 0.492 nan 8.250 nan 0.000 0.430 151 I N -2.191 118.406 120.570 0.045 0.000 2.865 151 I HA 0.825 4.995 4.170 -0.000 0.000 0.302 151 I C -0.734 175.431 176.117 0.080 0.000 1.140 151 I CA -1.102 60.215 61.300 0.029 0.000 1.021 151 I CB 2.627 40.562 38.000 -0.108 0.000 1.233 151 I HN 0.732 nan 8.210 nan 0.000 0.427 152 G N 4.201 113.056 108.800 0.091 0.000 2.707 152 G HA2 0.740 4.700 3.960 -0.000 0.000 0.299 152 G HA3 0.740 4.700 3.960 -0.000 0.000 0.299 152 G C -1.366 173.633 174.900 0.164 0.000 1.442 152 G CA -0.627 44.516 45.100 0.070 0.000 1.009 152 G HN 0.851 nan 8.290 nan 0.000 0.515 153 F N 0.463 120.396 119.950 -0.028 0.000 2.686 153 F HA 0.855 5.382 4.527 -0.000 0.000 0.311 153 F C -0.432 175.362 175.800 -0.010 0.000 1.128 153 F CA -1.404 56.595 58.000 -0.003 0.000 0.946 153 F CB 1.918 40.946 39.000 0.048 0.000 1.336 153 F HN 0.592 nan 8.300 nan 0.000 0.457 154 S N 2.482 118.251 115.700 0.116 0.000 2.557 154 S HA 0.759 5.229 4.470 -0.000 0.000 0.291 154 S C -1.689 172.958 174.600 0.079 0.000 1.116 154 S CA -0.740 57.447 58.200 -0.020 0.000 0.992 154 S CB 1.596 64.779 63.200 -0.029 0.000 1.028 154 S HN 0.695 nan 8.310 nan 0.000 0.484 155 L N 3.385 124.606 121.223 -0.004 0.000 2.264 155 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 155 L C -0.352 176.475 176.870 -0.071 0.000 1.044 155 L CA -0.267 54.556 54.840 -0.030 0.000 0.807 155 L CB 0.288 42.286 42.059 -0.103 0.000 1.192 155 L HN 0.780 nan 8.230 nan 0.000 0.425 156 N N 1.472 120.144 118.700 -0.047 0.000 2.258 156 N HA 0.872 5.612 4.740 -0.000 0.000 0.299 156 N C -0.090 175.391 175.510 -0.049 0.000 1.047 156 N CA -0.450 52.570 53.050 -0.050 0.000 0.814 156 N CB 2.549 41.020 38.487 -0.027 0.000 1.413 156 N HN 0.788 nan 8.380 nan 0.000 0.478 157 G N 0.110 108.878 108.800 -0.053 0.000 2.441 157 G HA2 0.477 4.437 3.960 -0.000 0.000 0.294 157 G HA3 0.477 4.437 3.960 -0.000 0.000 0.294 157 G C -1.882 172.999 174.900 -0.030 0.000 1.393 157 G CA -0.652 44.425 45.100 -0.038 0.000 0.796 157 G HN 0.450 nan 8.290 nan 0.000 0.494 158 K N 0.210 120.605 120.400 -0.009 0.000 2.507 158 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 158 K C -0.479 176.140 176.600 0.033 0.000 0.943 158 K CA -0.804 55.486 56.287 0.005 0.000 0.808 158 K CB 1.363 33.869 32.500 0.010 0.000 1.142 158 K HN 0.660 nan 8.250 nan 0.000 0.426 159 I N 0.026 120.621 120.570 0.041 0.000 2.648 159 I HA 0.509 4.679 4.170 -0.000 0.000 0.304 159 I C -0.839 175.350 176.117 0.120 0.000 1.009 159 I CA -1.029 60.340 61.300 0.116 0.000 1.114 159 I CB 1.880 39.960 38.000 0.133 0.000 1.293 159 I HN 0.321 nan 8.210 nan 0.000 0.449 160 K N 4.327 124.832 120.400 0.174 0.000 2.234 160 K HA 0.412 4.732 4.320 -0.000 0.000 0.277 160 K C 0.428 177.169 176.600 0.236 0.000 1.038 160 K CA -0.598 55.779 56.287 0.149 0.000 0.888 160 K CB 1.996 34.553 32.500 0.095 0.000 1.091 160 K HN 0.603 nan 8.250 nan 0.000 0.467 161 R N 0.735 121.351 120.500 0.194 0.000 2.119 161 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 161 R C 2.164 178.607 176.300 0.238 0.000 1.146 161 R CA 2.342 58.597 56.100 0.259 0.000 0.962 161 R CB -0.316 30.132 30.300 0.246 0.000 0.863 161 R HN 0.704 nan 8.270 nan 0.000 0.442 162 S N 1.055 116.839 115.700 0.139 0.000 2.370 162 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 162 S C 1.429 176.064 174.600 0.057 0.000 1.033 162 S CA 1.472 59.719 58.200 0.079 0.000 1.011 162 S CB -0.370 62.854 63.200 0.040 0.000 0.852 162 S HN 0.222 nan 8.310 nan 0.000 0.457 163 D N 0.969 121.394 120.400 0.040 0.000 2.221 163 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 163 D C 0.871 177.005 176.300 -0.277 0.000 0.982 163 D CA 0.961 54.887 54.000 -0.123 0.000 0.857 163 D CB -0.286 40.407 40.800 -0.178 0.000 0.934 163 D HN 0.531 nan 8.370 nan 0.000 0.475 164 F N 0.338 120.312 119.950 0.039 0.000 2.664 164 F HA 0.160 4.687 4.527 -0.000 0.000 0.303 164 F C 0.632 176.470 175.800 0.064 0.000 1.092 164 F CA -0.386 57.642 58.000 0.047 0.000 1.305 164 F CB 0.330 39.360 39.000 0.049 0.000 1.054 164 F HN -0.374 nan 8.300 nan 0.000 0.565 165 K N 0.822 121.320 120.400 0.163 0.000 3.177 165 K HA -0.276 4.044 4.320 -0.000 0.000 0.266 165 K C -0.423 176.251 176.600 0.125 0.000 0.937 165 K CA 0.527 56.873 56.287 0.098 0.000 0.702 165 K CB -2.085 30.438 32.500 0.038 0.000 1.365 165 K HN 0.409 nan 8.250 nan 0.000 0.466 166 F N 0.728 120.693 119.950 0.025 0.000 2.404 166 F HA 0.424 4.951 4.527 -0.000 0.000 0.339 166 F C 0.969 176.692 175.800 -0.129 0.000 1.105 166 F CA 0.257 58.228 58.000 -0.047 0.000 1.087 166 F CB 0.984 39.965 39.000 -0.031 0.000 1.143 166 F HN 0.365 nan 8.300 nan 0.000 0.491 167 A N 3.229 125.386 122.820 -1.106 0.000 2.687 167 A HA -0.273 4.047 4.320 -0.000 0.000 0.299 167 A C 1.229 178.494 177.584 -0.531 0.000 1.497 167 A CA 1.142 52.554 52.037 -1.041 0.000 0.751 167 A CB -2.636 15.655 19.000 -1.181 0.000 1.048 167 A HN 1.009 nan 8.150 nan 0.000 0.464 168 T N 0.247 114.586 114.554 -0.358 0.000 2.737 168 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 168 T C 2.179 176.764 174.700 -0.191 0.000 1.040 168 T CA 2.126 64.106 62.100 -0.201 0.000 1.142 168 T CB -0.496 68.290 68.868 -0.138 0.000 0.861 168 T HN 1.708 nan 8.240 nan 0.000 0.456 169 S N 0.639 116.194 115.700 -0.242 0.000 2.522 169 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 169 S C 0.928 175.425 174.600 -0.171 0.000 0.986 169 S CA 0.047 58.137 58.200 -0.183 0.000 0.929 169 S CB -0.576 62.518 63.200 -0.176 0.000 0.769 169 S HN 0.373 nan 8.310 nan 0.000 0.529 170 T N 3.099 117.513 114.554 -0.234 0.000 2.749 170 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 170 T C 0.035 174.682 174.700 -0.088 0.000 0.936 170 T CA -0.232 61.778 62.100 -0.150 0.000 1.060 170 T CB 1.259 70.023 68.868 -0.174 0.000 0.904 170 T HN 0.356 nan 8.240 nan 0.000 0.500 171 S N 2.252 117.924 115.700 -0.046 0.000 2.568 171 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 171 S C 1.847 176.441 174.600 -0.010 0.000 1.338 171 S CA -0.040 58.145 58.200 -0.026 0.000 1.045 171 S CB 0.369 63.560 63.200 -0.015 0.000 0.873 171 S HN 0.880 nan 8.310 nan 0.000 0.516 172 T N 3.037 117.589 114.554 -0.003 0.000 3.051 172 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 172 T C 1.731 176.439 174.700 0.013 0.000 1.127 172 T CA 0.994 63.101 62.100 0.011 0.000 1.107 172 T CB -0.531 68.345 68.868 0.014 0.000 0.898 172 T HN 0.638 nan 8.240 nan 0.000 0.517 173 I N 1.391 121.965 120.570 0.007 0.000 2.179 173 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 173 I C 2.930 179.054 176.117 0.011 0.000 1.088 173 I CA 1.368 62.673 61.300 0.008 0.000 1.357 173 I CB -0.909 37.094 38.000 0.004 0.000 1.051 173 I HN 0.238 nan 8.210 nan 0.000 0.409 174 T N 0.764 115.327 114.554 0.014 0.000 2.770 174 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 174 T C 0.439 175.159 174.700 0.034 0.000 1.039 174 T CA 0.929 63.042 62.100 0.022 0.000 1.142 174 T CB -0.033 68.852 68.868 0.028 0.000 0.868 174 T HN -0.048 nan 8.240 nan 0.000 0.435 175 L N 1.087 122.336 121.223 0.042 0.000 2.381 175 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 175 L C -0.097 176.805 176.870 0.053 0.000 0.988 175 L CA -0.589 54.287 54.840 0.061 0.000 0.824 175 L CB 1.794 43.914 42.059 0.101 0.000 1.263 175 L HN -0.043 nan 8.230 nan 0.000 0.410 176 S N 2.356 118.085 115.700 0.048 0.000 2.560 176 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 176 S C 0.944 175.578 174.600 0.056 0.000 1.327 176 S CA 0.154 58.379 58.200 0.041 0.000 1.055 176 S CB 0.566 63.785 63.200 0.032 0.000 0.868 176 S HN 0.822 nan 8.310 nan 0.000 0.506 177 D N 1.852 122.282 120.400 0.050 0.000 2.263 177 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 177 D C -0.228 176.112 176.300 0.067 0.000 0.971 177 D CA 0.956 54.993 54.000 0.062 0.000 0.867 177 D CB -0.055 40.774 40.800 0.048 0.000 0.929 177 D HN 0.602 nan 8.370 nan 0.000 0.492 178 D N 0.409 120.839 120.400 0.049 0.000 2.313 178 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 178 D C 0.139 176.459 176.300 0.032 0.000 1.142 178 D CA -0.179 53.845 54.000 0.040 0.000 0.847 178 D CB 1.400 42.217 40.800 0.028 0.000 1.082 178 D HN 0.193 nan 8.370 nan 0.000 0.480 179 I N 2.143 122.727 120.570 0.023 0.000 2.336 179 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 179 I C 0.600 176.710 176.117 -0.012 0.000 0.991 179 I CA -0.538 60.761 61.300 -0.001 0.000 1.227 179 I CB 1.066 39.043 38.000 -0.038 0.000 1.366 179 I HN 0.021 nan 8.210 nan 0.000 0.466 180 N N 6.259 124.949 118.700 -0.016 0.000 2.426 180 N HA 0.318 5.058 4.740 -0.000 0.000 0.257 180 N C -1.136 174.350 175.510 -0.038 0.000 1.002 180 N CA -0.806 52.230 53.050 -0.023 0.000 0.942 180 N CB 1.190 39.666 38.487 -0.018 0.000 1.112 180 N HN 0.231 nan 8.380 nan 0.000 0.499 181 L N 2.921 124.113 121.223 -0.052 0.000 2.276 181 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 181 L C 0.043 176.866 176.870 -0.078 0.000 1.061 181 L CA -0.206 54.588 54.840 -0.076 0.000 0.807 181 L CB 0.438 42.430 42.059 -0.111 0.000 1.177 181 L HN 0.544 nan 8.230 nan 0.000 0.429 182 N N 4.131 122.782 118.700 -0.081 0.000 2.577 182 N HA 0.396 5.136 4.740 -0.000 0.000 0.275 182 N C -1.520 173.923 175.510 -0.112 0.000 1.091 182 N CA -0.352 52.647 53.050 -0.084 0.000 0.843 182 N CB 0.747 39.196 38.487 -0.064 0.000 1.295 182 N HN 0.274 nan 8.380 nan 0.000 0.530 183 I N 2.358 122.845 120.570 -0.139 0.000 2.388 183 I HA 0.293 4.463 4.170 -0.000 0.000 0.281 183 I C -0.040 175.944 176.117 -0.221 0.000 1.046 183 I CA -0.498 60.689 61.300 -0.188 0.000 1.187 183 I CB 0.522 38.392 38.000 -0.216 0.000 1.351 183 I HN 0.521 nan 8.210 nan 0.000 0.472 184 E N 4.403 124.477 120.200 -0.209 0.000 2.200 184 E HA 0.472 4.822 4.350 -0.000 0.000 0.283 184 E C -0.547 175.869 176.600 -0.306 0.000 1.015 184 E CA -0.341 55.918 56.400 -0.235 0.000 0.819 184 E CB 2.604 32.217 29.700 -0.146 0.000 1.081 184 E HN 0.414 nan 8.360 nan 0.000 0.397 185 V N 2.998 122.619 119.914 -0.489 0.000 2.686 185 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 185 V C -1.308 174.572 176.094 -0.357 0.000 1.065 185 V CA -0.644 61.381 62.300 -0.458 0.000 0.894 185 V CB 1.860 33.323 31.823 -0.599 0.000 1.004 185 V HN 0.552 nan 8.190 nan 0.000 0.424 186 E N 4.615 124.725 120.200 -0.151 0.000 2.214 186 E HA 0.860 5.210 4.350 -0.000 0.000 0.274 186 E C -0.276 176.325 176.600 0.001 0.000 0.977 186 E CA -0.529 55.837 56.400 -0.058 0.000 0.827 186 E CB 2.190 31.874 29.700 -0.026 0.000 1.130 186 E HN 1.155 nan 8.360 nan 0.000 0.394 187 A N 2.688 125.538 122.820 0.051 0.000 2.572 187 A HA 0.606 4.925 4.320 -0.000 0.000 0.295 187 A C -0.988 176.636 177.584 0.067 0.000 1.072 187 A CA -0.882 51.204 52.037 0.080 0.000 0.691 187 A CB 1.448 20.539 19.000 0.152 0.000 1.291 187 A HN 0.567 nan 8.150 nan 0.000 0.404 188 N N 0.602 119.338 118.700 0.059 0.000 2.265 188 N HA 0.277 5.017 4.740 -0.000 0.000 0.300 188 N C -1.017 174.522 175.510 0.049 0.000 1.148 188 N CA -0.603 52.475 53.050 0.047 0.000 0.772 188 N CB 2.191 40.697 38.487 0.033 0.000 1.434 188 N HN 0.832 nan 8.380 nan 0.000 0.481 189 E N 1.100 121.325 120.200 0.042 0.000 2.452 189 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 189 E C -0.274 176.345 176.600 0.031 0.000 0.987 189 E CA 0.401 56.824 56.400 0.038 0.000 0.926 189 E CB 0.893 30.610 29.700 0.030 0.000 0.934 189 E HN 0.235 nan 8.360 nan 0.000 0.452 190 K N 2.488 122.907 120.400 0.031 0.000 2.098 190 K HA 0.100 4.420 4.320 -0.000 0.000 0.257 190 K C -0.177 176.434 176.600 0.018 0.000 0.999 190 K CA -0.394 55.908 56.287 0.025 0.000 0.924 190 K CB 0.723 33.240 32.500 0.029 0.000 1.028 190 K HN 0.570 nan 8.250 nan 0.000 0.466 191 E N 0.000 120.208 120.200 0.014 0.000 2.725 191 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 191 E CA 0.000 56.406 56.400 0.010 0.000 0.976 191 E CB 0.000 29.705 29.700 0.008 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440