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 2j5k_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIX XXXXXQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.695 174.700 -0.008 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 22 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 23 K N 2.273 122.672 120.400 -0.002 0.000 2.501 23 K HA 0.734 5.053 4.320 -0.002 0.000 0.252 23 K C -1.799 174.804 176.600 0.006 0.000 0.934 23 K CA -0.798 55.485 56.287 -0.006 0.000 0.797 23 K CB 2.491 34.985 32.500 -0.009 0.000 1.270 23 K HN 0.613 nan 8.250 nan 0.000 0.431 24 V N 2.301 122.220 119.914 0.007 0.000 2.680 24 V HA 0.494 4.612 4.120 -0.002 0.000 0.309 24 V C -0.730 175.387 176.094 0.037 0.000 1.052 24 V CA -0.664 61.652 62.300 0.027 0.000 0.908 24 V CB 2.077 33.919 31.823 0.031 0.000 1.001 24 V HN 0.845 nan 8.190 nan 0.000 0.431 25 S N 2.603 118.328 115.700 0.041 0.000 2.503 25 S HA 0.723 5.192 4.470 -0.002 0.000 0.301 25 S C -0.731 173.904 174.600 0.060 0.000 1.087 25 S CA -0.570 57.657 58.200 0.046 0.000 1.042 25 S CB 1.969 65.168 63.200 -0.001 0.000 1.043 25 S HN 0.442 nan 8.310 nan 0.000 0.489 26 V N 3.256 123.216 119.914 0.078 0.000 2.376 26 V HA 0.362 4.481 4.120 -0.002 0.000 0.287 26 V C -0.581 175.487 176.094 -0.045 0.000 1.015 26 V CA -0.656 61.648 62.300 0.007 0.000 0.834 26 V CB 1.561 33.354 31.823 -0.051 0.000 1.001 26 V HN 0.699 nan 8.190 nan 0.000 0.428 27 V N 4.201 124.096 119.914 -0.032 0.000 2.334 27 V HA 0.836 4.955 4.120 -0.002 0.000 0.267 27 V C 0.682 176.749 176.094 -0.047 0.000 1.040 27 V CA 0.320 62.599 62.300 -0.035 0.000 0.866 27 V CB 0.725 32.578 31.823 0.051 0.000 1.019 27 V HN 1.210 nan 8.190 nan 0.000 0.468 28 G N 4.134 112.883 108.800 -0.085 0.000 3.152 28 G HA2 0.385 4.344 3.960 -0.002 0.000 0.666 28 G HA3 0.385 4.344 3.960 -0.002 0.000 0.666 28 G C 0.503 175.310 174.900 -0.156 0.000 1.205 28 G CA -0.396 44.652 45.100 -0.086 0.000 1.178 28 G HN 1.775 nan 8.290 nan 0.000 0.510 29 A N -0.234 122.487 122.820 -0.165 0.000 3.453 29 A HA -0.016 4.303 4.320 -0.002 0.000 0.275 29 A C 2.342 179.870 177.584 -0.094 0.000 0.956 29 A CA 3.118 55.092 52.037 -0.106 0.000 1.097 29 A CB -1.017 17.945 19.000 -0.063 0.000 0.756 29 A HN 2.597 nan 8.150 nan 0.000 0.472 30 G N -3.294 105.443 108.800 -0.105 0.000 2.504 30 G HA2 0.432 4.390 3.960 -0.002 0.000 0.288 30 G HA3 0.432 4.390 3.960 -0.002 0.000 0.288 30 G C 0.859 175.699 174.900 -0.100 0.000 1.182 30 G CA 0.573 45.621 45.100 -0.087 0.000 0.894 30 G HN 0.422 nan 8.290 nan 0.000 0.521 31 T N 0.510 115.008 114.554 -0.093 0.000 2.570 31 T HA -0.226 4.123 4.350 -0.002 0.000 0.266 31 T C 2.569 177.202 174.700 -0.111 0.000 1.071 31 T CA 1.911 63.944 62.100 -0.112 0.000 1.172 31 T CB -0.435 68.356 68.868 -0.129 0.000 0.864 31 T HN 0.186 nan 8.240 nan 0.000 0.421 32 V N 1.362 121.215 119.914 -0.102 0.000 2.295 32 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 32 V C 2.916 178.948 176.094 -0.104 0.000 1.049 32 V CA 2.018 64.262 62.300 -0.093 0.000 1.024 32 V CB -1.492 30.279 31.823 -0.086 0.000 0.648 32 V HN 0.659 nan 8.190 nan 0.000 0.447 33 G N -0.534 108.188 108.800 -0.129 0.000 2.422 33 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 33 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 33 G C 1.733 176.476 174.900 -0.262 0.000 1.146 33 G CA 1.061 46.049 45.100 -0.186 0.000 0.769 33 G HN 0.612 nan 8.290 nan 0.000 0.547 34 A N 1.084 123.772 122.820 -0.219 0.000 1.897 34 A HA 0.382 4.701 4.320 -0.002 0.000 0.215 34 A C 2.803 180.372 177.584 -0.024 0.000 1.181 34 A CA 2.037 53.942 52.037 -0.221 0.000 0.620 34 A CB -0.744 18.180 19.000 -0.127 0.000 0.821 34 A HN 0.700 nan 8.150 nan 0.000 0.443 35 A N -0.059 122.787 122.820 0.043 0.000 1.898 35 A HA 0.187 4.506 4.320 -0.002 0.000 0.216 35 A C 2.501 180.212 177.584 0.211 0.000 1.181 35 A CA 2.045 54.212 52.037 0.217 0.000 0.620 35 A CB -1.009 18.134 19.000 0.239 0.000 0.819 35 A HN 0.998 nan 8.150 nan 0.000 0.442 36 A N -0.388 122.471 122.820 0.065 0.000 1.877 36 A HA 0.127 4.445 4.320 -0.002 0.000 0.216 36 A C 2.459 180.081 177.584 0.063 0.000 1.186 36 A CA 1.947 53.999 52.037 0.025 0.000 0.620 36 A CB -1.514 17.441 19.000 -0.076 0.000 0.822 36 A HN 0.776 nan 8.150 nan 0.000 0.443 37 G N -1.330 107.493 108.800 0.039 0.000 2.469 37 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.219 37 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.219 37 G C 1.562 176.687 174.900 0.376 0.000 1.150 37 G CA 1.487 46.725 45.100 0.230 0.000 0.763 37 G HN 0.637 nan 8.290 nan 0.000 0.561 38 Y N 1.886 122.319 120.300 0.222 0.000 2.145 38 Y HA -0.089 4.460 4.550 -0.002 0.000 0.286 38 Y C 2.595 178.561 175.900 0.109 0.000 1.145 38 Y CA 1.944 60.152 58.100 0.179 0.000 1.148 38 Y CB -0.438 38.109 38.460 0.145 0.000 0.981 38 Y HN 0.170 nan 8.280 nan 0.000 0.507 39 N N 0.300 118.907 118.700 -0.154 0.000 2.309 39 N HA -0.154 4.585 4.740 -0.002 0.000 0.182 39 N C 1.851 177.265 175.510 -0.160 0.000 1.018 39 N CA 1.685 54.585 53.050 -0.250 0.000 0.876 39 N CB -0.120 38.344 38.487 -0.038 0.000 0.972 39 N HN 0.436 nan 8.380 nan 0.000 0.434 40 I N 1.215 121.748 120.570 -0.062 0.000 2.233 40 I HA -0.169 3.999 4.170 -0.002 0.000 0.243 40 I C 2.456 178.537 176.117 -0.059 0.000 1.093 40 I CA 0.687 61.967 61.300 -0.034 0.000 1.380 40 I CB -0.234 37.776 38.000 0.018 0.000 1.067 40 I HN 0.010 nan 8.210 nan 0.000 0.413 41 A N 0.583 123.373 122.820 -0.050 0.000 1.883 41 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 41 A C 2.265 179.787 177.584 -0.104 0.000 1.186 41 A CA 1.755 53.754 52.037 -0.063 0.000 0.624 41 A CB -0.987 17.993 19.000 -0.033 0.000 0.822 41 A HN 0.391 nan 8.150 nan 0.000 0.444 42 L N -0.235 120.861 121.223 -0.212 0.000 2.043 42 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 42 L C 2.172 178.973 176.870 -0.115 0.000 1.075 42 L CA 1.831 56.539 54.840 -0.219 0.000 0.752 42 L CB -0.461 41.339 42.059 -0.433 0.000 0.891 42 L HN 0.259 nan 8.230 nan 0.000 0.432 43 R N -0.015 120.425 120.500 -0.100 0.000 2.328 43 R HA -0.084 4.255 4.340 -0.002 0.000 0.207 43 R C 0.349 176.643 176.300 -0.009 0.000 1.056 43 R CA 0.709 56.783 56.100 -0.042 0.000 1.016 43 R CB -1.316 28.966 30.300 -0.029 0.000 0.872 43 R HN 0.439 nan 8.270 nan 0.000 0.471 44 D N 0.523 120.910 120.400 -0.023 0.000 2.689 44 D HA -0.173 4.466 4.640 -0.002 0.000 0.237 44 D C 0.653 176.953 176.300 -0.000 0.000 1.148 44 D CA 0.789 54.787 54.000 -0.004 0.000 0.656 44 D CB -1.079 39.732 40.800 0.018 0.000 1.050 44 D HN 0.576 nan 8.370 nan 0.000 0.426 45 I N -3.815 116.723 120.570 -0.054 0.000 4.323 45 I HA 0.497 4.666 4.170 -0.002 0.000 0.328 45 I C 0.779 176.819 176.117 -0.128 0.000 1.310 45 I CA -0.187 61.024 61.300 -0.148 0.000 1.186 45 I CB 0.544 38.385 38.000 -0.265 0.000 1.130 45 I HN 0.161 nan 8.210 nan 0.000 0.411 46 A N 1.219 123.995 122.820 -0.073 0.000 2.365 46 A HA 0.448 4.766 4.320 -0.002 0.000 0.318 46 A C 0.041 177.603 177.584 -0.038 0.000 1.091 46 A CA -0.484 51.521 52.037 -0.052 0.000 0.763 46 A CB 1.058 20.033 19.000 -0.041 0.000 1.248 46 A HN 0.136 nan 8.150 nan 0.000 0.442 47 D N 0.805 121.188 120.400 -0.029 0.000 2.178 47 D HA 0.156 4.794 4.640 -0.002 0.000 0.202 47 D C 0.863 177.140 176.300 -0.038 0.000 0.974 47 D CA 2.059 56.044 54.000 -0.027 0.000 0.841 47 D CB 0.396 41.184 40.800 -0.019 0.000 0.953 47 D HN 0.879 nan 8.370 nan 0.000 0.478 48 E N -0.217 119.958 120.200 -0.041 0.000 2.356 48 E HA 0.570 4.919 4.350 -0.002 0.000 0.275 48 E C -1.311 175.255 176.600 -0.057 0.000 0.904 48 E CA -0.755 55.611 56.400 -0.057 0.000 0.757 48 E CB 2.449 32.118 29.700 -0.051 0.000 1.232 48 E HN -0.087 nan 8.360 nan 0.000 0.442 49 V N 1.446 121.305 119.914 -0.091 0.000 2.525 49 V HA 0.572 4.691 4.120 -0.002 0.000 0.299 49 V C -0.550 175.473 176.094 -0.118 0.000 1.034 49 V CA -0.866 61.392 62.300 -0.069 0.000 0.863 49 V CB 1.634 33.415 31.823 -0.071 0.000 0.999 49 V HN 0.753 nan 8.190 nan 0.000 0.423 50 V N 5.304 125.211 119.914 -0.012 0.000 2.347 50 V HA 0.473 4.592 4.120 -0.002 0.000 0.280 50 V C -0.496 175.716 176.094 0.195 0.000 1.021 50 V CA -0.494 61.807 62.300 0.002 0.000 0.847 50 V CB 1.328 33.137 31.823 -0.024 0.000 0.990 50 V HN 0.601 nan 8.190 nan 0.000 0.444 51 F N 4.651 124.560 119.950 -0.068 0.000 2.421 51 F HA 0.520 5.046 4.527 -0.002 0.000 0.358 51 F C 0.256 175.993 175.800 -0.104 0.000 1.115 51 F CA -0.814 57.144 58.000 -0.070 0.000 1.160 51 F CB 1.341 40.310 39.000 -0.052 0.000 1.123 51 F HN 0.153 nan 8.300 nan 0.000 0.508 52 V N 4.465 124.386 119.914 0.011 0.000 2.604 52 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 52 V C -0.218 175.792 176.094 -0.140 0.000 1.043 52 V CA -0.493 61.729 62.300 -0.129 0.000 0.888 52 V CB 2.169 33.818 31.823 -0.289 0.000 0.995 52 V HN 0.715 nan 8.190 nan 0.000 0.429 53 D N 0.611 120.929 120.400 -0.138 0.000 4.323 53 D HA 0.041 4.679 4.640 -0.002 0.000 0.190 53 D C 1.028 177.287 176.300 -0.068 0.000 1.712 53 D CA 0.995 54.941 54.000 -0.090 0.000 1.214 53 D CB 0.573 41.333 40.800 -0.067 0.000 1.997 53 D HN 0.513 nan 8.370 nan 0.000 0.507 54 D N -0.054 120.349 120.400 0.005 0.000 5.939 54 D HA -0.282 4.357 4.640 -0.002 0.000 0.171 54 D C 1.049 177.348 176.300 -0.002 0.000 2.081 54 D CA 1.963 55.965 54.000 0.002 0.000 0.701 54 D CB -0.919 39.883 40.800 0.004 0.000 0.555 54 D HN 0.414 nan 8.370 nan 0.000 0.808 55 K N -0.299 120.098 120.400 -0.006 0.000 2.372 55 K HA 0.190 4.508 4.320 -0.002 0.000 0.200 55 K C 1.985 178.579 176.600 -0.009 0.000 1.022 55 K CA 0.372 56.653 56.287 -0.010 0.000 1.125 55 K CB 0.291 32.781 32.500 -0.018 0.000 0.855 55 K HN 0.454 nan 8.250 nan 0.000 0.524 56 E N 2.086 122.282 120.200 -0.007 0.000 2.086 56 E HA -0.305 4.044 4.350 -0.002 0.000 0.200 56 E C 1.017 177.618 176.600 0.002 0.000 1.012 56 E CA 1.970 58.367 56.400 -0.006 0.000 0.812 56 E CB 0.049 29.745 29.700 -0.006 0.000 0.743 56 E HN 0.179 nan 8.360 nan 0.000 0.453 57 D N 0.251 120.652 120.400 0.002 0.000 2.116 57 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 57 D C 1.439 177.744 176.300 0.009 0.000 0.998 57 D CA 1.896 55.899 54.000 0.005 0.000 0.836 57 D CB -0.176 40.626 40.800 0.004 0.000 0.951 57 D HN 0.329 nan 8.370 nan 0.000 0.449 58 D N -1.181 119.222 120.400 0.005 0.000 2.097 58 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 58 D C 2.015 178.327 176.300 0.020 0.000 0.989 58 D CA 1.570 55.573 54.000 0.005 0.000 0.827 58 D CB -0.524 40.271 40.800 -0.008 0.000 0.966 58 D HN 0.164 nan 8.370 nan 0.000 0.456 59 T N 0.318 114.885 114.554 0.022 0.000 2.684 59 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 59 T C 2.213 176.976 174.700 0.105 0.000 1.036 59 T CA 0.973 63.111 62.100 0.063 0.000 1.148 59 T CB -0.582 68.311 68.868 0.041 0.000 0.863 59 T HN -0.022 nan 8.240 nan 0.000 0.436 60 V N 1.419 121.364 119.914 0.052 0.000 2.392 60 V HA -0.159 3.960 4.120 -0.002 0.000 0.249 60 V C 2.817 178.927 176.094 0.027 0.000 1.059 60 V CA 2.051 64.370 62.300 0.032 0.000 1.051 60 V CB -1.312 30.518 31.823 0.011 0.000 0.658 60 V HN 0.639 nan 8.190 nan 0.000 0.455 61 G N -1.577 107.242 108.800 0.031 0.000 2.394 61 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 61 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 61 G C 1.482 176.403 174.900 0.035 0.000 1.165 61 G CA 0.284 45.396 45.100 0.020 0.000 0.784 61 G HN 0.422 nan 8.290 nan 0.000 0.535 62 Q N 0.670 120.524 119.800 0.091 0.000 2.084 62 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 62 Q C 2.986 179.144 176.000 0.262 0.000 0.978 62 Q CA 1.494 57.396 55.803 0.165 0.000 0.844 62 Q CB -0.729 28.102 28.738 0.156 0.000 0.898 62 Q HN 0.433 nan 8.270 nan 0.000 0.426 63 A N 1.024 123.989 122.820 0.241 0.000 1.877 63 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 63 A C 2.336 179.829 177.584 -0.152 0.000 1.186 63 A CA 2.123 54.124 52.037 -0.060 0.000 0.620 63 A CB -0.751 18.157 19.000 -0.153 0.000 0.822 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 A N -0.174 122.553 122.820 -0.154 0.000 1.877 64 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 64 A C 1.879 179.107 177.584 -0.593 0.000 1.186 64 A CA 2.163 53.998 52.037 -0.336 0.000 0.620 64 A CB -0.775 18.080 19.000 -0.242 0.000 0.822 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 D N -0.963 119.250 120.400 -0.312 0.000 2.182 65 D HA -0.107 4.531 4.640 -0.002 0.000 0.201 65 D C 1.878 178.125 176.300 -0.087 0.000 0.986 65 D CA 1.864 55.746 54.000 -0.195 0.000 0.847 65 D CB -0.168 40.606 40.800 -0.044 0.000 0.942 65 D HN 0.377 nan 8.370 nan 0.000 0.467 66 T N -0.241 114.306 114.554 -0.012 0.000 2.812 66 T HA -0.069 4.280 4.350 -0.002 0.000 0.264 66 T C 1.674 176.411 174.700 0.062 0.000 1.042 66 T CA 0.772 62.953 62.100 0.135 0.000 1.140 66 T CB -0.197 68.779 68.868 0.179 0.000 0.870 66 T HN 0.184 nan 8.240 nan 0.000 0.445 67 N N 1.007 119.660 118.700 -0.080 0.000 2.166 67 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 67 N C 1.682 177.263 175.510 0.118 0.000 1.019 67 N CA 1.207 54.243 53.050 -0.024 0.000 0.856 67 N CB -0.356 38.092 38.487 -0.065 0.000 0.993 67 N HN 0.646 nan 8.380 nan 0.000 0.426 68 H N -0.639 118.468 119.070 0.061 0.000 2.389 68 H HA 0.006 4.560 4.556 -0.002 0.000 0.299 68 H C 2.087 177.482 175.328 0.111 0.000 1.081 68 H CA 0.757 56.850 56.048 0.074 0.000 1.345 68 H CB -0.107 29.687 29.762 0.055 0.000 1.393 68 H HN 0.255 nan 8.280 nan 0.000 0.520 69 G N 1.400 110.344 108.800 0.240 0.000 2.448 69 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 69 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 69 G C 1.545 176.605 174.900 0.266 0.000 1.127 69 G CA 1.058 46.308 45.100 0.251 0.000 0.766 69 G HN 0.586 nan 8.290 nan 0.000 0.552 70 I N -2.628 118.069 120.570 0.212 0.000 4.018 70 I HA 0.562 4.731 4.170 -0.002 0.000 0.337 70 I C 2.216 178.413 176.117 0.134 0.000 1.327 70 I CA 0.408 61.795 61.300 0.145 0.000 1.100 70 I CB 0.375 38.417 38.000 0.071 0.000 1.025 70 I HN 0.022 nan 8.210 nan 0.000 0.396 71 A N 1.377 124.299 122.820 0.170 0.000 1.986 71 A HA -0.192 4.126 4.320 -0.002 0.000 0.220 71 A C 1.711 179.334 177.584 0.065 0.000 1.171 71 A CA 1.692 53.796 52.037 0.113 0.000 0.640 71 A CB -0.904 18.162 19.000 0.110 0.000 0.811 71 A HN 0.637 nan 8.150 nan 0.000 0.451 72 Y N -0.762 119.555 120.300 0.029 0.000 2.457 72 Y HA 0.130 4.679 4.550 -0.002 0.000 0.263 72 Y C 1.246 177.153 175.900 0.013 0.000 1.164 72 Y CA 0.280 58.390 58.100 0.018 0.000 1.274 72 Y CB 0.467 38.937 38.460 0.017 0.000 1.097 72 Y HN 0.336 nan 8.280 nan 0.000 0.523 73 D N -2.025 118.466 120.400 0.153 0.000 2.473 73 D HA 0.133 4.772 4.640 -0.002 0.000 0.242 73 D C 0.198 176.524 176.300 0.042 0.000 1.106 73 D CA 0.417 54.468 54.000 0.085 0.000 0.854 73 D CB 0.841 41.681 40.800 0.068 0.000 1.192 73 D HN 0.016 nan 8.370 nan 0.000 0.503 74 S N -0.208 115.512 115.700 0.033 0.000 2.564 74 S HA 0.299 4.768 4.470 -0.002 0.000 0.274 74 S C -0.288 174.313 174.600 0.001 0.000 1.124 74 S CA -0.551 57.654 58.200 0.010 0.000 0.869 74 S CB 1.314 64.510 63.200 -0.006 0.000 1.105 74 S HN -0.204 nan 8.310 nan 0.000 0.472 75 N N 1.443 120.139 118.700 -0.006 0.000 2.280 75 N HA 0.122 4.861 4.740 -0.002 0.000 0.192 75 N C -0.242 175.254 175.510 -0.023 0.000 1.109 75 N CA 0.212 53.254 53.050 -0.013 0.000 0.855 75 N CB 0.290 38.771 38.487 -0.010 0.000 0.974 75 N HN 0.540 nan 8.380 nan 0.000 0.482 76 T N 2.158 116.696 114.554 -0.027 0.000 2.902 76 T HA 0.080 4.429 4.350 -0.002 0.000 0.301 76 T C 0.655 175.320 174.700 -0.059 0.000 1.012 76 T CA 0.126 62.200 62.100 -0.044 0.000 1.151 76 T CB 0.776 69.613 68.868 -0.051 0.000 0.946 76 T HN -0.094 nan 8.240 nan 0.000 0.542 77 R N 2.980 123.438 120.500 -0.069 0.000 2.207 77 R HA 0.413 4.752 4.340 -0.002 0.000 0.334 77 R C -0.758 175.459 176.300 -0.138 0.000 1.013 77 R CA -0.394 55.655 56.100 -0.085 0.000 0.858 77 R CB 0.944 31.203 30.300 -0.069 0.000 1.094 77 R HN 0.372 nan 8.270 nan 0.000 0.457 78 V N 4.960 124.761 119.914 -0.190 0.000 2.483 78 V HA 0.583 4.702 4.120 -0.002 0.000 0.295 78 V C 0.249 176.150 176.094 -0.322 0.000 1.035 78 V CA -0.821 61.274 62.300 -0.342 0.000 0.896 78 V CB 1.721 33.247 31.823 -0.495 0.000 0.986 78 V HN 0.765 nan 8.190 nan 0.000 0.447 79 R N 2.676 122.973 120.500 -0.338 0.000 2.680 79 R HA 0.558 4.896 4.340 -0.002 0.000 0.269 79 R C -1.026 175.181 176.300 -0.155 0.000 1.026 79 R CA -0.854 55.119 56.100 -0.212 0.000 0.889 79 R CB 1.732 31.955 30.300 -0.128 0.000 1.241 79 R HN 0.547 nan 8.270 nan 0.000 0.463 80 Q N 1.193 120.950 119.800 -0.071 0.000 2.368 80 Q HA 0.530 4.869 4.340 -0.002 0.000 0.237 80 Q C -0.726 175.258 176.000 -0.027 0.000 0.987 80 Q CA 0.506 56.314 55.803 0.008 0.000 0.896 80 Q CB 1.579 30.326 28.738 0.015 0.000 1.241 80 Q HN 0.891 nan 8.270 nan 0.000 0.485 85 Y N 0.466 120.743 120.300 -0.038 0.000 2.241 85 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 85 Y C 2.860 178.594 175.900 -0.277 0.000 1.166 85 Y CA 2.289 60.363 58.100 -0.042 0.000 1.203 85 Y CB 0.108 38.627 38.460 0.098 0.000 0.977 85 Y HN 0.618 nan 8.280 nan 0.000 0.529 86 E N -0.220 119.782 120.200 -0.330 0.000 2.153 86 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 86 E C 1.309 177.666 176.600 -0.404 0.000 0.988 86 E CA 1.458 57.380 56.400 -0.796 0.000 0.811 86 E CB -0.377 29.086 29.700 -0.395 0.000 0.746 86 E HN 0.465 nan 8.360 nan 0.000 0.466 87 D N 0.290 120.557 120.400 -0.221 0.000 2.371 87 D HA -0.068 4.571 4.640 -0.002 0.000 0.221 87 D C 1.413 177.644 176.300 -0.114 0.000 0.986 87 D CA 1.467 55.382 54.000 -0.142 0.000 0.899 87 D CB -0.106 40.628 40.800 -0.109 0.000 0.902 87 D HN 0.384 nan 8.370 nan 0.000 0.530 88 T N -1.929 112.555 114.554 -0.116 0.000 3.100 88 T HA 0.290 4.639 4.350 -0.002 0.000 0.253 88 T C 1.012 175.675 174.700 -0.062 0.000 1.118 88 T CA -0.184 61.872 62.100 -0.072 0.000 1.058 88 T CB 0.101 68.942 68.868 -0.044 0.000 0.953 88 T HN 0.051 nan 8.240 nan 0.000 0.515 89 A N 0.715 123.497 122.820 -0.063 0.000 2.561 89 A HA 0.484 4.803 4.320 -0.002 0.000 0.234 89 A C 1.714 179.292 177.584 -0.011 0.000 1.055 89 A CA 0.334 52.363 52.037 -0.014 0.000 0.756 89 A CB -1.148 17.849 19.000 -0.006 0.000 0.986 89 A HN 1.576 nan 8.150 nan 0.000 0.505 90 G N 1.668 110.474 108.800 0.010 0.000 2.148 90 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.254 90 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.254 90 G C 0.440 175.349 174.900 0.016 0.000 0.981 90 G CA 0.415 45.526 45.100 0.018 0.000 0.670 90 G HN 1.169 nan 8.290 nan 0.000 0.528 91 S N 0.260 115.962 115.700 0.003 0.000 2.564 91 S HA 0.337 4.806 4.470 -0.002 0.000 0.278 91 S C 1.081 175.721 174.600 0.067 0.000 1.333 91 S CA -0.045 58.162 58.200 0.012 0.000 1.048 91 S CB 1.025 64.207 63.200 -0.029 0.000 0.900 91 S HN 0.325 nan 8.310 nan 0.000 0.505 92 D N 0.953 121.392 120.400 0.066 0.000 2.240 92 D HA 0.082 4.721 4.640 -0.002 0.000 0.206 92 D C 0.054 176.427 176.300 0.120 0.000 0.963 92 D CA 0.976 55.027 54.000 0.086 0.000 0.863 92 D CB 0.438 41.267 40.800 0.049 0.000 0.973 92 D HN 0.221 nan 8.370 nan 0.000 0.501 93 V N 1.053 121.030 119.914 0.106 0.000 2.925 93 V HA 0.355 4.474 4.120 -0.002 0.000 0.311 93 V C -0.485 175.681 176.094 0.120 0.000 1.104 93 V CA -0.831 61.545 62.300 0.126 0.000 0.954 93 V CB 3.033 34.901 31.823 0.076 0.000 1.022 93 V HN -0.245 nan 8.190 nan 0.000 0.427 94 V N 3.707 123.721 119.914 0.167 0.000 2.525 94 V HA 0.460 4.579 4.120 -0.002 0.000 0.299 94 V C -0.439 175.725 176.094 0.116 0.000 1.034 94 V CA -0.654 61.718 62.300 0.119 0.000 0.863 94 V CB 1.973 33.859 31.823 0.105 0.000 0.999 94 V HN 0.605 nan 8.190 nan 0.000 0.423 95 V N 6.272 126.225 119.914 0.066 0.000 2.432 95 V HA 0.469 4.588 4.120 -0.002 0.000 0.275 95 V C -0.021 176.093 176.094 0.032 0.000 1.043 95 V CA -0.243 62.078 62.300 0.035 0.000 0.925 95 V CB 1.443 33.260 31.823 -0.010 0.000 0.985 95 V HN 0.676 nan 8.190 nan 0.000 0.466 96 I N 4.933 125.530 120.570 0.045 0.000 2.354 96 I HA 0.322 4.491 4.170 -0.002 0.000 0.286 96 I C 0.959 177.089 176.117 0.022 0.000 1.007 96 I CA -0.131 61.199 61.300 0.050 0.000 1.167 96 I CB 1.792 39.847 38.000 0.091 0.000 1.320 96 I HN 0.770 nan 8.210 nan 0.000 0.458 97 T N 1.396 115.947 114.554 -0.005 0.000 3.040 97 T HA 0.372 4.720 4.350 -0.002 0.000 0.266 97 T C 0.746 175.442 174.700 -0.006 0.000 1.005 97 T CA -0.165 61.922 62.100 -0.021 0.000 0.906 97 T CB 0.383 69.212 68.868 -0.065 0.000 1.082 97 T HN 0.500 nan 8.240 nan 0.000 0.531 98 A N 0.545 123.370 122.820 0.009 0.000 2.386 98 A HA 0.743 5.062 4.320 -0.002 0.000 0.246 98 A C 0.948 178.549 177.584 0.028 0.000 1.089 98 A CA 0.307 52.354 52.037 0.016 0.000 0.790 98 A CB -0.559 18.463 19.000 0.037 0.000 1.042 98 A HN 1.581 nan 8.150 nan 0.000 0.497 99 G N -1.199 107.615 108.800 0.023 0.000 2.347 99 G HA2 0.444 4.403 3.960 -0.002 0.000 0.321 99 G HA3 0.444 4.403 3.960 -0.002 0.000 0.321 99 G C -0.300 174.608 174.900 0.014 0.000 1.412 99 G CA -0.420 44.695 45.100 0.025 0.000 0.990 99 G HN 1.672 nan 8.290 nan 0.000 0.637 108 T N -0.250 114.294 114.554 -0.017 0.000 2.922 108 T HA 0.379 4.728 4.350 -0.002 0.000 0.285 108 T C 0.870 175.559 174.700 -0.019 0.000 1.005 108 T CA -0.467 61.622 62.100 -0.018 0.000 1.061 108 T CB 1.644 70.501 68.868 -0.019 0.000 1.007 108 T HN 0.787 nan 8.240 nan 0.000 0.502 109 R N 0.691 121.180 120.500 -0.019 0.000 2.083 109 R HA -0.028 4.311 4.340 -0.002 0.000 0.237 109 R C 2.183 178.473 176.300 -0.015 0.000 1.137 109 R CA 1.611 57.701 56.100 -0.016 0.000 0.951 109 R CB -0.511 29.778 30.300 -0.019 0.000 0.851 109 R HN 0.841 nan 8.270 nan 0.000 0.434 110 I N 0.532 121.091 120.570 -0.018 0.000 2.454 110 I HA -0.251 3.918 4.170 -0.002 0.000 0.254 110 I C 2.003 178.101 176.117 -0.032 0.000 1.156 110 I CA 1.087 62.373 61.300 -0.023 0.000 1.433 110 I CB -0.404 37.581 38.000 -0.026 0.000 1.082 110 I HN 0.307 nan 8.210 nan 0.000 0.432 111 D N 0.935 121.319 120.400 -0.028 0.000 2.123 111 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 111 D C 2.142 178.425 176.300 -0.028 0.000 0.976 111 D CA 1.043 55.025 54.000 -0.030 0.000 0.831 111 D CB 0.191 40.977 40.800 -0.024 0.000 0.974 111 D HN 0.181 nan 8.370 nan 0.000 0.469 112 L N 1.060 122.270 121.223 -0.021 0.000 2.083 112 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 112 L C 2.187 179.047 176.870 -0.018 0.000 1.083 112 L CA 1.783 56.613 54.840 -0.016 0.000 0.752 112 L CB -0.561 41.493 42.059 -0.009 0.000 0.899 112 L HN -0.069 nan 8.230 nan 0.000 0.433 113 A N -0.797 122.011 122.820 -0.021 0.000 1.929 113 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 113 A C 2.317 179.858 177.584 -0.071 0.000 1.176 113 A CA 1.203 53.224 52.037 -0.026 0.000 0.628 113 A CB -1.412 17.582 19.000 -0.011 0.000 0.816 113 A HN 0.495 nan 8.150 nan 0.000 0.444 114 G N -0.400 108.354 108.800 -0.078 0.000 2.408 114 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 114 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 114 G C 1.192 176.042 174.900 -0.083 0.000 1.150 114 G CA 1.135 46.173 45.100 -0.104 0.000 0.776 114 G HN 0.441 nan 8.290 nan 0.000 0.542 115 D N 0.706 121.074 120.400 -0.052 0.000 2.117 115 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 115 D C 2.169 178.452 176.300 -0.028 0.000 0.982 115 D CA 0.638 54.617 54.000 -0.035 0.000 0.828 115 D CB -0.107 40.680 40.800 -0.022 0.000 0.967 115 D HN 0.143 nan 8.370 nan 0.000 0.464 116 N N 0.722 119.407 118.700 -0.025 0.000 2.409 116 N HA -0.015 4.724 4.740 -0.002 0.000 0.179 116 N C 1.730 177.237 175.510 -0.006 0.000 1.032 116 N CA 0.502 53.549 53.050 -0.004 0.000 0.898 116 N CB 0.080 38.575 38.487 0.013 0.000 0.971 116 N HN 0.059 nan 8.380 nan 0.000 0.441 117 A N 2.625 125.401 122.820 -0.074 0.000 1.873 117 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 117 A C -0.126 177.468 177.584 0.016 0.000 1.193 117 A CA 1.646 53.589 52.037 -0.157 0.000 0.629 117 A CB -1.560 17.130 19.000 -0.517 0.000 0.826 117 A HN 0.251 nan 8.150 nan 0.000 0.447 118 P HA -0.102 nan 4.420 nan 0.000 0.219 118 P C 1.591 178.924 177.300 0.055 0.000 1.150 118 P CA 0.959 64.089 63.100 0.050 0.000 0.814 118 P CB -0.187 31.523 31.700 0.016 0.000 0.787 119 I N -0.901 119.694 120.570 0.043 0.000 2.226 119 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 119 I C 2.579 178.737 176.117 0.068 0.000 1.100 119 I CA 1.357 62.685 61.300 0.047 0.000 1.374 119 I CB -0.555 37.468 38.000 0.039 0.000 1.057 119 I HN -0.088 nan 8.210 nan 0.000 0.413 120 M N -0.092 119.565 119.600 0.095 0.000 2.132 120 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 120 M C 2.121 178.486 176.300 0.108 0.000 1.065 120 M CA 1.533 56.903 55.300 0.117 0.000 1.122 120 M CB -1.163 31.533 32.600 0.160 0.000 1.365 120 M HN 0.243 nan 8.290 nan 0.000 0.411 121 E N 0.850 121.128 120.200 0.131 0.000 2.058 121 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 121 E C 1.855 178.469 176.600 0.023 0.000 0.997 121 E CA 2.011 58.458 56.400 0.079 0.000 0.801 121 E CB -0.082 29.680 29.700 0.103 0.000 0.746 121 E HN 0.642 nan 8.360 nan 0.000 0.450 122 D N 0.772 121.183 120.400 0.019 0.000 2.103 122 D HA -0.206 4.432 4.640 -0.002 0.000 0.190 122 D C 1.905 178.158 176.300 -0.078 0.000 0.997 122 D CA 2.004 55.989 54.000 -0.025 0.000 0.833 122 D CB -0.882 39.916 40.800 -0.004 0.000 0.961 122 D HN 0.182 nan 8.370 nan 0.000 0.447 123 I N 0.119 120.673 120.570 -0.027 0.000 2.118 123 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 123 I C 2.964 179.034 176.117 -0.078 0.000 1.070 123 I CA 2.078 63.355 61.300 -0.037 0.000 1.327 123 I CB -0.378 37.685 38.000 0.105 0.000 1.034 123 I HN 0.342 nan 8.210 nan 0.000 0.405 124 Q N 0.200 120.007 119.800 0.012 0.000 2.124 124 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 124 Q C 2.336 178.330 176.000 -0.010 0.000 0.977 124 Q CA 2.039 57.876 55.803 0.056 0.000 0.850 124 Q CB -0.031 28.756 28.738 0.081 0.000 0.901 124 Q HN 0.390 nan 8.270 nan 0.000 0.429 125 S N -0.469 115.192 115.700 -0.065 0.000 2.356 125 S HA -0.133 4.335 4.470 -0.002 0.000 0.223 125 S C 1.989 176.486 174.600 -0.172 0.000 1.032 125 S CA 1.492 59.636 58.200 -0.093 0.000 1.005 125 S CB -0.213 62.934 63.200 -0.089 0.000 0.867 125 S HN 0.488 nan 8.310 nan 0.000 0.449 126 S N 1.463 116.973 115.700 -0.316 0.000 2.382 126 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 126 S C 1.749 176.160 174.600 -0.315 0.000 1.027 126 S CA 1.152 59.051 58.200 -0.501 0.000 0.991 126 S CB -0.414 62.036 63.200 -1.249 0.000 0.823 126 S HN 0.423 nan 8.310 nan 0.000 0.469 127 L N 1.234 122.330 121.223 -0.212 0.000 2.027 127 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 127 L C 2.088 178.926 176.870 -0.053 0.000 1.074 127 L CA 1.037 55.846 54.840 -0.050 0.000 0.745 127 L CB -0.713 41.289 42.059 -0.094 0.000 0.898 127 L HN 0.130 nan 8.230 nan 0.000 0.433 128 D N 0.389 120.789 120.400 -0.001 0.000 2.190 128 D HA -0.231 4.408 4.640 -0.002 0.000 0.200 128 D C 1.898 178.174 176.300 -0.041 0.000 0.992 128 D CA 1.413 55.443 54.000 0.050 0.000 0.854 128 D CB -0.104 40.724 40.800 0.046 0.000 0.936 128 D HN 0.583 nan 8.370 nan 0.000 0.462 129 E N -0.626 119.477 120.200 -0.161 0.000 2.511 129 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 129 E C 0.695 177.036 176.600 -0.432 0.000 1.066 129 E CA 0.781 57.003 56.400 -0.296 0.000 0.871 129 E CB 0.006 29.468 29.700 -0.397 0.000 0.863 129 E HN 0.372 nan 8.360 nan 0.000 0.520 130 H N -0.868 118.196 119.070 -0.010 0.000 3.535 130 H HA 0.335 4.890 4.556 -0.002 0.000 0.260 130 H C 0.012 175.330 175.328 -0.017 0.000 1.173 130 H CA -0.300 55.743 56.048 -0.007 0.000 1.168 130 H CB 0.628 30.390 29.762 -0.000 0.000 1.568 130 H HN 0.090 nan 8.280 nan 0.000 0.602 131 N N 1.058 119.802 118.700 0.072 0.000 3.091 131 N HA 0.084 4.822 4.740 -0.002 0.000 0.329 131 N C -0.762 174.842 175.510 0.157 0.000 1.430 131 N CA -0.484 52.610 53.050 0.072 0.000 0.755 131 N CB 1.489 39.906 38.487 -0.117 0.000 1.626 131 N HN 0.144 nan 8.380 nan 0.000 0.614 132 D N -0.513 119.994 120.400 0.177 0.000 2.312 132 D HA 0.343 4.982 4.640 -0.002 0.000 0.252 132 D C -0.867 175.547 176.300 0.190 0.000 1.150 132 D CA -0.030 54.043 54.000 0.121 0.000 0.870 132 D CB 0.179 40.996 40.800 0.030 0.000 1.153 132 D HN 0.407 nan 8.370 nan 0.000 0.457 133 Y N 0.044 120.361 120.300 0.028 0.000 2.644 133 Y HA 0.604 5.153 4.550 -0.002 0.000 0.338 133 Y C -1.146 174.772 175.900 0.031 0.000 1.119 133 Y CA -1.906 56.212 58.100 0.031 0.000 1.060 133 Y CB 0.834 39.318 38.460 0.039 0.000 1.294 133 Y HN 0.280 nan 8.280 nan 0.000 0.472 134 I N 2.616 123.241 120.570 0.093 0.000 2.392 134 I HA 0.516 4.685 4.170 -0.002 0.000 0.295 134 I C -0.383 175.810 176.117 0.126 0.000 0.985 134 I CA -0.687 60.621 61.300 0.013 0.000 1.221 134 I CB 1.819 39.841 38.000 0.036 0.000 1.366 134 I HN 0.759 nan 8.210 nan 0.000 0.467 135 S N 6.748 122.482 115.700 0.057 0.000 2.482 135 S HA 0.725 5.194 4.470 -0.002 0.000 0.303 135 S C -0.944 173.708 174.600 0.088 0.000 1.091 135 S CA -0.780 57.505 58.200 0.141 0.000 1.057 135 S CB 2.123 65.426 63.200 0.172 0.000 1.031 135 S HN 0.439 nan 8.310 nan 0.000 0.485 136 L N 2.705 123.985 121.223 0.095 0.000 2.342 136 L HA 0.612 4.951 4.340 -0.002 0.000 0.276 136 L C -0.625 176.295 176.870 0.082 0.000 0.997 136 L CA 0.165 55.056 54.840 0.085 0.000 0.838 136 L CB 1.535 43.639 42.059 0.075 0.000 1.224 136 L HN 0.931 nan 8.230 nan 0.000 0.416 137 T N 2.309 116.922 114.554 0.098 0.000 2.824 137 T HA 0.454 4.802 4.350 -0.002 0.000 0.280 137 T C 0.932 175.703 174.700 0.119 0.000 0.995 137 T CA 0.161 62.316 62.100 0.093 0.000 1.009 137 T CB 1.475 70.401 68.868 0.097 0.000 0.955 137 T HN 0.722 nan 8.240 nan 0.000 0.452 138 T N -1.450 113.154 114.554 0.083 0.000 2.985 138 T HA 0.153 4.502 4.350 -0.002 0.000 0.254 138 T C 0.845 175.610 174.700 0.109 0.000 1.021 138 T CA -0.339 61.830 62.100 0.116 0.000 0.957 138 T CB 0.082 68.959 68.868 0.014 0.000 1.047 138 T HN 0.386 nan 8.240 nan 0.000 0.511 139 S N 3.549 119.298 115.700 0.082 0.000 2.673 139 S HA 0.106 4.575 4.470 -0.002 0.000 0.308 139 S C 0.102 174.760 174.600 0.095 0.000 1.246 139 S CA -0.182 58.064 58.200 0.076 0.000 1.077 139 S CB -0.107 63.135 63.200 0.071 0.000 0.814 139 S HN 0.473 nan 8.310 nan 0.000 0.503 140 N N 3.478 122.231 118.700 0.088 0.000 2.487 140 N HA 0.364 5.103 4.740 -0.002 0.000 0.292 140 N C -2.887 172.659 175.510 0.060 0.000 1.108 140 N CA -1.761 51.344 53.050 0.093 0.000 0.956 140 N CB 0.948 39.491 38.487 0.094 0.000 1.176 140 N HN 0.228 nan 8.380 nan 0.000 0.484 141 P HA 0.049 nan 4.420 nan 0.000 0.276 141 P C 1.076 178.435 177.300 0.100 0.000 1.264 141 P CA -0.207 62.936 63.100 0.071 0.000 0.769 141 P CB 0.866 32.594 31.700 0.046 0.000 0.840 142 V N 3.567 123.563 119.914 0.137 0.000 2.407 142 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 142 V C 1.474 177.630 176.094 0.104 0.000 1.055 142 V CA 2.070 64.448 62.300 0.129 0.000 1.049 142 V CB -0.599 31.312 31.823 0.146 0.000 0.662 142 V HN 0.491 nan 8.190 nan 0.000 0.455 143 D N -0.275 120.186 120.400 0.101 0.000 2.144 143 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 143 D C 2.069 178.419 176.300 0.083 0.000 0.984 143 D CA 1.686 55.733 54.000 0.079 0.000 0.834 143 D CB 0.006 40.858 40.800 0.086 0.000 0.955 143 D HN 0.440 nan 8.370 nan 0.000 0.465 144 L N 0.034 121.326 121.223 0.114 0.000 2.102 144 L HA -0.100 4.239 4.340 -0.002 0.000 0.202 144 L C 2.370 179.359 176.870 0.199 0.000 1.076 144 L CA 0.194 55.141 54.840 0.178 0.000 0.761 144 L CB -0.239 41.925 42.059 0.176 0.000 0.921 144 L HN 0.001 nan 8.230 nan 0.000 0.444 145 L N 0.455 121.767 121.223 0.149 0.000 2.046 145 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 145 L C 2.288 179.260 176.870 0.170 0.000 1.077 145 L CA 1.806 56.740 54.840 0.157 0.000 0.747 145 L CB -1.215 40.912 42.059 0.113 0.000 0.896 145 L HN 0.336 nan 8.230 nan 0.000 0.432 146 N N -0.398 118.376 118.700 0.123 0.000 2.188 146 N HA -0.223 4.516 4.740 -0.002 0.000 0.184 146 N C 2.073 177.640 175.510 0.095 0.000 1.018 146 N CA 1.125 54.234 53.050 0.099 0.000 0.858 146 N CB -0.048 38.475 38.487 0.061 0.000 0.989 146 N HN 0.234 nan 8.380 nan 0.000 0.426 147 R N -1.042 119.497 120.500 0.065 0.000 2.081 147 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 147 R C 2.094 178.433 176.300 0.065 0.000 1.131 147 R CA 1.565 57.660 56.100 -0.008 0.000 0.960 147 R CB -0.525 29.638 30.300 -0.228 0.000 0.856 147 R HN 0.386 nan 8.270 nan 0.000 0.436 148 H N 0.499 119.632 119.070 0.105 0.000 2.319 148 H HA -0.124 4.431 4.556 -0.002 0.000 0.297 148 H C 1.907 177.301 175.328 0.111 0.000 1.097 148 H CA 2.276 58.459 56.048 0.225 0.000 1.285 148 H CB -0.284 29.642 29.762 0.273 0.000 1.368 148 H HN 0.170 nan 8.280 nan 0.000 0.495 149 L N -0.946 120.350 121.223 0.123 0.000 1.990 149 L HA -0.284 4.055 4.340 -0.002 0.000 0.213 149 L C 2.325 179.173 176.870 -0.037 0.000 1.072 149 L CA 1.887 56.748 54.840 0.035 0.000 0.755 149 L CB -0.741 41.371 42.059 0.089 0.000 0.889 149 L HN 0.361 nan 8.230 nan 0.000 0.432 150 Y N 1.023 121.282 120.300 -0.070 0.000 2.070 150 Y HA -0.298 4.250 4.550 -0.002 0.000 0.280 150 Y C 2.650 178.485 175.900 -0.108 0.000 1.148 150 Y CA 1.850 59.892 58.100 -0.096 0.000 1.125 150 Y CB -0.299 38.096 38.460 -0.108 0.000 0.975 150 Y HN 0.136 nan 8.280 nan 0.000 0.492 151 E N 0.552 120.503 120.200 -0.414 0.000 2.070 151 E HA -0.246 4.102 4.350 -0.002 0.000 0.197 151 E C 2.416 178.790 176.600 -0.376 0.000 1.004 151 E CA 1.464 57.611 56.400 -0.422 0.000 0.805 151 E CB -0.988 28.656 29.700 -0.093 0.000 0.744 151 E HN 0.594 nan 8.360 nan 0.000 0.451 152 A N 1.408 124.015 122.820 -0.355 0.000 2.015 152 A HA 0.064 4.382 4.320 -0.002 0.000 0.219 152 A C 1.569 179.019 177.584 -0.224 0.000 1.163 152 A CA 1.353 53.206 52.037 -0.306 0.000 0.646 152 A CB -0.561 18.198 19.000 -0.402 0.000 0.806 152 A HN 0.238 nan 8.150 nan 0.000 0.448 153 G N -1.666 106.991 108.800 -0.239 0.000 2.532 153 G HA2 0.411 4.370 3.960 -0.002 0.000 0.291 153 G HA3 0.411 4.370 3.960 -0.002 0.000 0.291 153 G C -0.196 174.586 174.900 -0.196 0.000 1.349 153 G CA 0.115 45.111 45.100 -0.175 0.000 1.038 153 G HN 0.119 nan 8.290 nan 0.000 0.518 154 D N -0.875 119.446 120.400 -0.131 0.000 2.417 154 D HA 0.080 4.719 4.640 -0.002 0.000 0.207 154 D C 0.998 177.242 176.300 -0.092 0.000 1.075 154 D CA 0.051 53.984 54.000 -0.111 0.000 0.851 154 D CB 0.698 41.458 40.800 -0.066 0.000 0.976 154 D HN 0.222 nan 8.370 nan 0.000 0.505 155 R N 1.385 121.827 120.500 -0.096 0.000 2.679 155 R HA 0.238 4.577 4.340 -0.002 0.000 0.269 155 R C 0.841 177.157 176.300 0.028 0.000 1.076 155 R CA -0.168 55.890 56.100 -0.069 0.000 1.160 155 R CB 0.684 30.892 30.300 -0.154 0.000 1.054 155 R HN -0.013 nan 8.270 nan 0.000 0.507 156 S N 1.176 116.895 115.700 0.030 0.000 2.579 156 S HA 0.001 4.469 4.470 -0.002 0.000 0.275 156 S C 1.229 175.885 174.600 0.093 0.000 1.345 156 S CA -0.573 57.676 58.200 0.081 0.000 1.031 156 S CB 1.011 64.218 63.200 0.012 0.000 0.892 156 S HN 0.814 nan 8.310 nan 0.000 0.529 157 R N 1.160 121.671 120.500 0.018 0.000 2.193 157 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 157 R C 1.444 177.643 176.300 -0.168 0.000 1.110 157 R CA 1.469 57.414 56.100 -0.258 0.000 0.988 157 R CB -0.586 29.352 30.300 -0.603 0.000 0.871 157 R HN 0.861 nan 8.270 nan 0.000 0.458 158 E N 1.527 121.665 120.200 -0.104 0.000 2.511 158 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 158 E C 0.852 177.411 176.600 -0.069 0.000 1.066 158 E CA 0.677 57.024 56.400 -0.089 0.000 0.871 158 E CB 0.095 29.754 29.700 -0.068 0.000 0.863 158 E HN 0.625 nan 8.360 nan 0.000 0.520 159 Q N 0.276 120.036 119.800 -0.066 0.000 2.319 159 Q HA 0.177 4.516 4.340 -0.002 0.000 0.209 159 Q C -0.127 175.828 176.000 -0.075 0.000 0.884 159 Q CA 0.066 55.821 55.803 -0.079 0.000 0.938 159 Q CB 1.561 30.227 28.738 -0.121 0.000 1.098 159 Q HN 0.059 nan 8.270 nan 0.000 0.517 160 V N 2.377 122.262 119.914 -0.049 0.000 2.257 160 V HA 0.355 4.473 4.120 -0.002 0.000 0.269 160 V C -0.331 175.746 176.094 -0.029 0.000 1.040 160 V CA -0.281 62.010 62.300 -0.016 0.000 0.813 160 V CB 0.507 32.362 31.823 0.055 0.000 1.065 160 V HN 0.145 nan 8.190 nan 0.000 0.457 161 I N 3.442 124.008 120.570 -0.008 0.000 2.354 161 I HA 0.640 4.809 4.170 -0.002 0.000 0.292 161 I C 0.899 177.034 176.117 0.030 0.000 0.989 161 I CA -0.330 60.966 61.300 -0.007 0.000 1.188 161 I CB 1.803 39.803 38.000 0.001 0.000 1.342 161 I HN 0.604 nan 8.210 nan 0.000 0.457 162 G N 5.329 114.137 108.800 0.012 0.000 2.332 162 G HA2 0.462 4.421 3.960 -0.002 0.000 0.310 162 G HA3 0.462 4.421 3.960 -0.002 0.000 0.310 162 G C -1.198 173.728 174.900 0.044 0.000 1.123 162 G CA -0.344 44.782 45.100 0.044 0.000 0.873 162 G HN 0.454 nan 8.290 nan 0.000 0.460 163 F N 2.786 122.695 119.950 -0.067 0.000 2.411 163 F HA 0.593 5.119 4.527 -0.002 0.000 0.350 163 F C 0.875 176.534 175.800 -0.235 0.000 1.114 163 F CA 0.927 58.860 58.000 -0.112 0.000 1.135 163 F CB 1.777 40.730 39.000 -0.077 0.000 1.120 163 F HN 0.618 nan 8.300 nan 0.000 0.495 164 G N 3.042 111.292 108.800 -0.917 0.000 4.259 164 G HA2 0.023 3.982 3.960 -0.002 0.000 0.193 164 G HA3 0.023 3.982 3.960 -0.002 0.000 0.193 164 G C 1.299 175.722 174.900 -0.795 0.000 1.373 164 G CA 0.300 44.766 45.100 -1.057 0.000 1.011 164 G HN 0.936 nan 8.290 nan 0.000 0.408 165 G N 1.002 109.510 108.800 -0.487 0.000 2.469 165 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 165 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 165 G C 1.720 176.444 174.900 -0.293 0.000 1.136 165 G CA 1.861 46.787 45.100 -0.290 0.000 0.759 165 G HN 0.547 nan 8.290 nan 0.000 0.562 166 R N -0.000 120.211 120.500 -0.480 0.000 2.152 166 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 166 R C 2.208 178.411 176.300 -0.163 0.000 1.117 166 R CA 1.117 57.036 56.100 -0.301 0.000 0.981 166 R CB -0.623 29.478 30.300 -0.332 0.000 0.870 166 R HN 0.387 nan 8.270 nan 0.000 0.451 167 L N 0.085 121.133 121.223 -0.291 0.000 2.102 167 L HA 0.051 4.390 4.340 -0.002 0.000 0.202 167 L C 1.079 177.985 176.870 0.060 0.000 1.076 167 L CA 1.857 56.703 54.840 0.009 0.000 0.761 167 L CB -0.540 41.579 42.059 0.101 0.000 0.921 167 L HN 0.097 nan 8.230 nan 0.000 0.444 168 D N -0.606 119.806 120.400 0.019 0.000 2.144 168 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 168 D C 2.172 178.521 176.300 0.082 0.000 0.984 168 D CA 1.531 55.568 54.000 0.062 0.000 0.834 168 D CB -0.070 40.745 40.800 0.025 0.000 0.955 168 D HN 0.339 nan 8.370 nan 0.000 0.465 169 S N 0.298 116.044 115.700 0.077 0.000 2.428 169 S HA -0.020 4.449 4.470 -0.002 0.000 0.230 169 S C 2.060 176.793 174.600 0.221 0.000 1.014 169 S CA 0.761 59.071 58.200 0.183 0.000 0.957 169 S CB 0.030 63.312 63.200 0.136 0.000 0.784 169 S HN 0.357 nan 8.310 nan 0.000 0.499 170 A N 2.128 125.052 122.820 0.173 0.000 1.898 170 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 170 A C 2.141 179.861 177.584 0.226 0.000 1.181 170 A CA 1.023 53.170 52.037 0.184 0.000 0.620 170 A CB -0.363 18.738 19.000 0.168 0.000 0.819 170 A HN 0.403 nan 8.150 nan 0.000 0.442 171 R N -1.887 118.748 120.500 0.226 0.000 2.075 171 R HA -0.066 4.272 4.340 -0.002 0.000 0.232 171 R C 2.003 178.505 176.300 0.337 0.000 1.126 171 R CA 1.373 57.634 56.100 0.269 0.000 0.963 171 R CB -0.531 29.891 30.300 0.203 0.000 0.858 171 R HN 0.519 nan 8.270 nan 0.000 0.435 172 F N 2.262 122.265 119.950 0.088 0.000 2.069 172 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 172 F C 2.112 177.946 175.800 0.056 0.000 1.113 172 F CA 1.564 59.582 58.000 0.029 0.000 1.214 172 F CB -0.310 38.666 39.000 -0.040 0.000 0.978 172 F HN -0.180 nan 8.300 nan 0.000 0.474 173 R N -1.588 118.976 120.500 0.107 0.000 2.096 173 R HA -0.239 4.100 4.340 -0.002 0.000 0.235 173 R C 2.211 178.549 176.300 0.063 0.000 1.127 173 R CA 1.809 57.896 56.100 -0.021 0.000 0.968 173 R CB -1.035 29.295 30.300 0.050 0.000 0.861 173 R HN 0.461 nan 8.270 nan 0.000 0.440 174 Y N 1.529 121.869 120.300 0.067 0.000 2.181 174 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 174 Y C 2.038 177.992 175.900 0.089 0.000 1.146 174 Y CA 1.481 59.628 58.100 0.078 0.000 1.164 174 Y CB -0.288 38.228 38.460 0.094 0.000 0.982 174 Y HN -0.093 nan 8.280 nan 0.000 0.515 175 V N -1.533 118.309 119.914 -0.119 0.000 2.667 175 V HA -0.175 3.944 4.120 -0.002 0.000 0.252 175 V C 2.141 178.187 176.094 -0.079 0.000 1.065 175 V CA 1.680 63.871 62.300 -0.181 0.000 1.083 175 V CB -1.032 30.828 31.823 0.062 0.000 0.692 175 V HN 0.438 nan 8.190 nan 0.000 0.468 176 L N 1.716 122.925 121.223 -0.023 0.000 2.156 176 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 176 L C 2.903 179.881 176.870 0.179 0.000 1.095 176 L CA 1.520 56.424 54.840 0.106 0.000 0.770 176 L CB -0.472 41.528 42.059 -0.098 0.000 0.914 176 L HN 0.588 nan 8.230 nan 0.000 0.439 177 S N -1.148 114.555 115.700 0.005 0.000 2.406 177 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 177 S C 1.736 176.335 174.600 -0.001 0.000 1.020 177 S CA 0.518 58.731 58.200 0.021 0.000 0.965 177 S CB -0.191 63.008 63.200 -0.003 0.000 0.798 177 S HN 0.362 nan 8.310 nan 0.000 0.488 178 E N 1.412 121.531 120.200 -0.136 0.000 2.047 178 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 178 E C 2.150 178.718 176.600 -0.053 0.000 0.987 178 E CA 1.318 57.638 56.400 -0.133 0.000 0.799 178 E CB -0.422 29.125 29.700 -0.254 0.000 0.752 178 E HN 0.552 nan 8.360 nan 0.000 0.449 179 E N 0.338 120.513 120.200 -0.042 0.000 2.085 179 E HA -0.143 4.205 4.350 -0.002 0.000 0.194 179 E C 1.550 178.006 176.600 -0.240 0.000 0.994 179 E CA 1.146 57.464 56.400 -0.137 0.000 0.801 179 E CB -0.279 29.323 29.700 -0.163 0.000 0.743 179 E HN 0.185 nan 8.360 nan 0.000 0.453 180 F N 0.752 120.700 119.950 -0.004 0.000 2.776 180 F HA 0.155 4.679 4.527 -0.005 0.000 0.300 180 F C 0.103 175.896 175.800 -0.012 0.000 1.116 180 F CA 0.377 58.375 58.000 -0.003 0.000 1.375 180 F CB 0.268 39.269 39.000 0.002 0.000 1.109 180 F HN -0.165 nan 8.300 nan 0.000 0.585 181 D N 1.209 121.681 120.400 0.121 0.000 2.803 181 D HA -0.148 4.491 4.640 -0.002 0.000 0.233 181 D C -0.006 176.348 176.300 0.090 0.000 1.182 181 D CA 0.913 54.956 54.000 0.072 0.000 0.726 181 D CB -0.872 39.952 40.800 0.041 0.000 0.987 181 D HN 0.307 nan 8.370 nan 0.000 0.412 182 A N 0.424 123.301 122.820 0.096 0.000 2.454 182 A HA 0.735 5.054 4.320 -0.002 0.000 0.302 182 A C -2.606 175.003 177.584 0.042 0.000 1.079 182 A CA -1.500 50.575 52.037 0.064 0.000 0.731 182 A CB 1.617 20.649 19.000 0.053 0.000 1.299 182 A HN -0.097 nan 8.150 nan 0.000 0.413 183 P HA 0.059 nan 4.420 nan 0.000 0.264 183 P C 1.045 178.363 177.300 0.029 0.000 1.193 183 P CA 0.043 63.162 63.100 0.032 0.000 0.763 183 P CB 0.841 32.553 31.700 0.021 0.000 0.810 184 V N 3.969 123.914 119.914 0.051 0.000 2.469 184 V HA -0.263 3.856 4.120 -0.002 0.000 0.251 184 V C 1.676 177.791 176.094 0.035 0.000 1.064 184 V CA 1.961 64.295 62.300 0.057 0.000 1.066 184 V CB -0.705 31.188 31.823 0.116 0.000 0.667 184 V HN 0.557 nan 8.190 nan 0.000 0.461 185 Q N -0.422 119.396 119.800 0.030 0.000 2.515 185 Q HA -0.047 4.292 4.340 -0.002 0.000 0.212 185 Q C 0.931 176.932 176.000 0.003 0.000 0.970 185 Q CA 0.775 56.589 55.803 0.019 0.000 0.941 185 Q CB -0.142 28.606 28.738 0.017 0.000 0.998 185 Q HN 0.598 nan 8.270 nan 0.000 0.518 186 N N -0.334 118.361 118.700 -0.008 0.000 2.230 186 N HA 0.087 4.826 4.740 -0.002 0.000 0.202 186 N C -0.884 174.591 175.510 -0.059 0.000 1.119 186 N CA 0.134 53.167 53.050 -0.028 0.000 0.851 186 N CB 1.172 39.643 38.487 -0.026 0.000 0.990 186 N HN -0.104 nan 8.380 nan 0.000 0.497 187 V N 0.158 120.040 119.914 -0.054 0.000 2.448 187 V HA 0.340 4.458 4.120 -0.002 0.000 0.295 187 V C -0.329 175.722 176.094 -0.072 0.000 1.025 187 V CA -0.712 61.530 62.300 -0.097 0.000 0.859 187 V CB 2.135 33.894 31.823 -0.105 0.000 0.988 187 V HN -0.073 nan 8.190 nan 0.000 0.431 188 E N 2.627 122.771 120.200 -0.093 0.000 2.191 188 E HA 0.775 5.124 4.350 -0.002 0.000 0.263 188 E C -0.201 176.347 176.600 -0.087 0.000 0.881 188 E CA -0.082 56.288 56.400 -0.051 0.000 0.757 188 E CB 1.600 31.276 29.700 -0.039 0.000 1.147 188 E HN 1.224 nan 8.360 nan 0.000 0.414 189 G N 1.708 110.484 108.800 -0.039 0.000 2.742 189 G HA2 0.563 4.521 3.960 -0.002 0.000 0.296 189 G HA3 0.563 4.521 3.960 -0.002 0.000 0.296 189 G C -0.840 174.219 174.900 0.266 0.000 1.436 189 G CA -0.418 44.663 45.100 -0.032 0.000 0.928 189 G HN 0.621 nan 8.290 nan 0.000 0.520 190 T N 1.305 116.121 114.554 0.435 0.000 2.933 190 T HA 0.554 4.903 4.350 -0.002 0.000 0.305 190 T C -0.570 174.240 174.700 0.183 0.000 1.092 190 T CA -0.338 61.972 62.100 0.349 0.000 1.008 190 T CB 1.533 70.658 68.868 0.429 0.000 1.102 190 T HN 0.431 nan 8.240 nan 0.000 0.469 191 I N 3.610 124.179 120.570 -0.001 0.000 2.378 191 I HA 0.473 4.641 4.170 -0.002 0.000 0.291 191 I C -0.437 175.600 176.117 -0.132 0.000 0.992 191 I CA -0.730 60.458 61.300 -0.188 0.000 1.154 191 I CB 1.271 39.097 38.000 -0.291 0.000 1.315 191 I HN 0.350 nan 8.210 nan 0.000 0.448 192 L N 4.628 125.763 121.223 -0.147 0.000 2.341 192 L HA 0.849 5.188 4.340 -0.002 0.000 0.267 192 L C 0.856 177.632 176.870 -0.156 0.000 1.022 192 L CA -0.550 54.199 54.840 -0.151 0.000 0.844 192 L CB 1.256 43.199 42.059 -0.192 0.000 1.436 192 L HN 0.799 nan 8.230 nan 0.000 0.483 193 G N 0.433 109.160 108.800 -0.122 0.000 2.499 193 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.232 193 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.232 193 G C -0.479 174.359 174.900 -0.105 0.000 1.251 193 G CA -0.053 44.896 45.100 -0.252 0.000 0.917 193 G HN 0.776 nan 8.290 nan 0.000 0.580 194 E N 0.157 120.265 120.200 -0.154 0.000 2.354 194 E HA 0.326 4.674 4.350 -0.002 0.000 0.269 194 E C -0.040 176.557 176.600 -0.005 0.000 1.036 194 E CA -0.409 55.959 56.400 -0.053 0.000 0.876 194 E CB 0.359 30.006 29.700 -0.087 0.000 1.009 194 E HN 0.643 nan 8.360 nan 0.000 0.416 195 H N 3.582 122.615 119.070 -0.061 0.000 3.092 195 H HA 0.375 4.929 4.556 -0.002 0.000 0.263 195 H C -0.152 175.149 175.328 -0.045 0.000 1.611 195 H CA 0.964 56.975 56.048 -0.060 0.000 1.457 195 H CB -0.371 29.365 29.762 -0.043 0.000 1.731 195 H HN 0.652 nan 8.280 nan 0.000 0.532 196 G N 2.780 111.473 108.800 -0.178 0.000 2.404 196 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.253 196 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.253 196 G C 0.110 174.932 174.900 -0.130 0.000 1.253 196 G CA -0.123 44.867 45.100 -0.183 0.000 0.917 196 G HN 0.359 nan 8.290 nan 0.000 0.480 197 D N -0.010 120.327 120.400 -0.105 0.000 2.149 197 D HA 0.114 4.752 4.640 -0.002 0.000 0.198 197 D C 2.140 178.380 176.300 -0.101 0.000 0.990 197 D CA 1.885 55.831 54.000 -0.090 0.000 0.839 197 D CB -0.057 40.700 40.800 -0.072 0.000 0.948 197 D HN 0.702 nan 8.370 nan 0.000 0.460 198 A N 0.759 123.509 122.820 -0.117 0.000 3.019 198 A HA 0.143 4.462 4.320 -0.002 0.000 0.262 198 A C 0.208 177.682 177.584 -0.183 0.000 1.509 198 A CA -0.412 51.533 52.037 -0.153 0.000 1.159 198 A CB -0.885 18.010 19.000 -0.174 0.000 1.042 198 A HN 0.349 nan 8.150 nan 0.000 0.641 199 Q N -0.821 118.886 119.800 -0.156 0.000 2.443 199 Q HA 0.501 4.840 4.340 -0.002 0.000 0.232 199 Q C -0.851 175.034 176.000 -0.192 0.000 1.026 199 Q CA -0.444 55.257 55.803 -0.169 0.000 0.924 199 Q CB 1.052 29.697 28.738 -0.156 0.000 1.256 199 Q HN 0.075 nan 8.270 nan 0.000 0.519 200 V N 2.322 122.112 119.914 -0.207 0.000 2.340 200 V HA 0.312 4.431 4.120 -0.002 0.000 0.277 200 V C -2.399 173.580 176.094 -0.193 0.000 1.017 200 V CA -1.823 60.366 62.300 -0.185 0.000 0.820 200 V CB 1.132 32.830 31.823 -0.208 0.000 1.028 200 V HN 0.730 nan 8.190 nan 0.000 0.436 201 P HA 0.187 nan 4.420 nan 0.000 0.282 201 P C 0.037 177.216 177.300 -0.202 0.000 1.262 201 P CA -0.057 62.747 63.100 -0.493 0.000 0.773 201 P CB 1.092 32.354 31.700 -0.729 0.000 0.879 202 V N 5.252 125.120 119.914 -0.077 0.000 2.052 202 V HA 0.037 4.155 4.120 -0.002 0.000 0.281 202 V C 1.058 177.275 176.094 0.204 0.000 1.668 202 V CA 0.315 62.709 62.300 0.156 0.000 1.621 202 V CB -1.918 30.085 31.823 0.301 0.000 1.488 202 V HN 0.508 nan 8.190 nan 0.000 0.513 203 F N 2.015 122.091 119.950 0.210 0.000 2.250 203 F HA -0.211 4.314 4.527 -0.003 0.000 0.301 203 F C 2.680 178.622 175.800 0.237 0.000 1.077 203 F CA 1.875 59.965 58.000 0.149 0.000 1.348 203 F CB -0.354 38.645 39.000 -0.002 0.000 1.040 203 F HN 0.557 nan 8.300 nan 0.000 0.509 204 S N -0.694 115.234 115.700 0.379 0.000 2.474 204 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 204 S C 1.415 176.128 174.600 0.189 0.000 0.997 204 S CA 0.851 59.217 58.200 0.277 0.000 0.949 204 S CB -0.374 62.959 63.200 0.220 0.000 0.766 204 S HN 0.433 nan 8.310 nan 0.000 0.517 205 K N 0.809 121.306 120.400 0.161 0.000 2.478 205 K HA 0.367 4.686 4.320 -0.002 0.000 0.205 205 K C -0.732 175.892 176.600 0.040 0.000 1.033 205 K CA -0.205 56.106 56.287 0.040 0.000 1.091 205 K CB 1.204 33.644 32.500 -0.099 0.000 0.844 205 K HN 0.155 nan 8.250 nan 0.000 0.507 206 V N 1.984 121.976 119.914 0.130 0.000 2.655 206 V HA 0.098 4.217 4.120 -0.002 0.000 0.300 206 V C 0.157 176.255 176.094 0.008 0.000 1.044 206 V CA 0.118 62.455 62.300 0.061 0.000 1.095 206 V CB 0.856 32.777 31.823 0.164 0.000 0.952 206 V HN 0.251 nan 8.190 nan 0.000 0.485 207 R N 3.301 123.749 120.500 -0.086 0.000 2.574 207 R HA 0.725 5.064 4.340 -0.002 0.000 0.288 207 R C -2.086 174.098 176.300 -0.193 0.000 1.004 207 R CA -0.466 55.563 56.100 -0.117 0.000 0.895 207 R CB 2.097 32.344 30.300 -0.088 0.000 1.191 207 R HN 0.498 nan 8.270 nan 0.000 0.444 208 V N 5.190 124.955 119.914 -0.249 0.000 2.482 208 V HA 0.237 4.356 4.120 -0.002 0.000 0.295 208 V C -0.042 175.941 176.094 -0.185 0.000 1.026 208 V CA -0.471 61.647 62.300 -0.304 0.000 0.856 208 V CB 1.664 33.093 31.823 -0.657 0.000 1.001 208 V HN 1.044 nan 8.190 nan 0.000 0.424 209 D N 2.213 122.542 120.400 -0.119 0.000 3.110 209 D HA -0.233 4.405 4.640 -0.002 0.000 0.175 209 D C 0.642 176.904 176.300 -0.063 0.000 1.727 209 D CA 2.800 56.758 54.000 -0.069 0.000 1.964 209 D CB -0.645 40.126 40.800 -0.049 0.000 1.348 209 D HN 1.361 nan 8.370 nan 0.000 0.416 210 T N -4.075 110.431 114.554 -0.080 0.000 3.053 210 T HA 0.046 4.394 4.350 -0.002 0.000 0.318 210 T C -2.039 172.608 174.700 -0.089 0.000 1.714 210 T CA -0.403 61.653 62.100 -0.074 0.000 0.996 210 T CB 0.039 68.864 68.868 -0.072 0.000 2.049 210 T HN -0.081 nan 8.240 nan 0.000 0.543 211 D N 3.216 123.576 120.400 -0.066 0.000 2.460 211 D HA 0.408 5.047 4.640 -0.002 0.000 0.268 211 D C -1.561 174.703 176.300 -0.059 0.000 1.153 211 D CA -0.778 53.195 54.000 -0.046 0.000 0.929 211 D CB 1.271 42.057 40.800 -0.023 0.000 1.015 211 D HN 0.577 nan 8.370 nan 0.000 0.502 220 F N 0.801 120.744 119.950 -0.012 0.000 2.557 220 F HA 0.306 4.833 4.527 0.001 0.000 0.316 220 F C 0.754 176.462 175.800 -0.154 0.000 1.141 220 F CA -0.734 57.208 58.000 -0.096 0.000 0.922 220 F CB 1.890 40.754 39.000 -0.227 0.000 1.194 220 F HN 0.305 nan 8.300 nan 0.000 0.443 221 S N 1.031 116.739 115.700 0.013 0.000 2.603 221 S HA 0.382 4.850 4.470 -0.002 0.000 0.268 221 S C 1.342 175.885 174.600 -0.095 0.000 1.317 221 S CA -0.168 58.004 58.200 -0.047 0.000 1.012 221 S CB 1.371 64.544 63.200 -0.045 0.000 0.926 221 S HN 0.911 nan 8.310 nan 0.000 0.539 222 G N 0.795 109.520 108.800 -0.124 0.000 2.469 222 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 222 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 222 G C 0.726 175.555 174.900 -0.118 0.000 1.150 222 G CA 1.214 46.219 45.100 -0.159 0.000 0.763 222 G HN 0.797 nan 8.290 nan 0.000 0.561 223 D N 0.100 120.454 120.400 -0.076 0.000 2.183 223 D HA 0.035 4.674 4.640 -0.002 0.000 0.203 223 D C 2.433 178.706 176.300 -0.045 0.000 0.969 223 D CA 0.702 54.671 54.000 -0.051 0.000 0.842 223 D CB -0.047 40.732 40.800 -0.035 0.000 0.957 223 D HN 0.443 nan 8.370 nan 0.000 0.484 224 E N 0.441 120.616 120.200 -0.042 0.000 2.150 224 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 224 E C 1.744 178.309 176.600 -0.058 0.000 0.985 224 E CA 0.707 57.107 56.400 0.000 0.000 0.814 224 E CB 0.104 29.848 29.700 0.074 0.000 0.752 224 E HN 0.275 nan 8.360 nan 0.000 0.466 225 K N 0.547 120.813 120.400 -0.223 0.000 2.062 225 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 225 K C 2.321 178.856 176.600 -0.108 0.000 1.051 225 K CA 1.120 57.125 56.287 -0.470 0.000 0.941 225 K CB 0.052 32.136 32.500 -0.693 0.000 0.719 225 K HN -0.062 nan 8.250 nan 0.000 0.440 226 E N 0.485 120.650 120.200 -0.059 0.000 2.077 226 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 226 E C 2.501 179.123 176.600 0.036 0.000 0.989 226 E CA 1.516 57.921 56.400 0.009 0.000 0.800 226 E CB -0.918 28.781 29.700 -0.002 0.000 0.746 226 E HN 0.647 nan 8.360 nan 0.000 0.452 227 Q N 0.330 120.145 119.800 0.024 0.000 2.124 227 Q HA 0.006 4.344 4.340 -0.002 0.000 0.202 227 Q C 2.309 178.355 176.000 0.077 0.000 0.977 227 Q CA 1.804 57.630 55.803 0.039 0.000 0.850 227 Q CB -0.877 27.874 28.738 0.021 0.000 0.901 227 Q HN 0.533 nan 8.270 nan 0.000 0.429 228 L N -0.345 120.949 121.223 0.119 0.000 2.056 228 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 228 L C 2.693 179.696 176.870 0.221 0.000 1.078 228 L CA 1.075 56.038 54.840 0.205 0.000 0.749 228 L CB -0.214 42.050 42.059 0.341 0.000 0.901 228 L HN 0.407 nan 8.230 nan 0.000 0.433 229 L N -0.930 120.423 121.223 0.216 0.000 2.083 229 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 229 L C 2.583 179.512 176.870 0.099 0.000 1.083 229 L CA 1.244 56.178 54.840 0.156 0.000 0.752 229 L CB -1.064 41.080 42.059 0.141 0.000 0.899 229 L HN 0.318 nan 8.230 nan 0.000 0.433 230 G N -0.532 108.320 108.800 0.085 0.000 2.408 230 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.217 230 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.217 230 G C 1.147 176.090 174.900 0.072 0.000 1.150 230 G CA 0.600 45.738 45.100 0.063 0.000 0.776 230 G HN 0.273 nan 8.290 nan 0.000 0.542 231 D N 0.304 120.757 120.400 0.089 0.000 2.097 231 D HA -0.102 4.537 4.640 -0.002 0.000 0.195 231 D C 2.424 178.794 176.300 0.117 0.000 0.989 231 D CA 0.591 54.647 54.000 0.094 0.000 0.827 231 D CB -0.434 40.421 40.800 0.091 0.000 0.966 231 D HN 0.207 nan 8.370 nan 0.000 0.456 232 L N 1.033 122.336 121.223 0.134 0.000 1.990 232 L HA -0.278 4.060 4.340 -0.002 0.000 0.213 232 L C 2.401 179.330 176.870 0.099 0.000 1.072 232 L CA 1.945 56.868 54.840 0.139 0.000 0.755 232 L CB -0.776 41.354 42.059 0.119 0.000 0.889 232 L HN -0.058 nan 8.230 nan 0.000 0.432 233 Q N -0.368 119.474 119.800 0.069 0.000 2.135 233 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 233 Q C 2.216 178.247 176.000 0.052 0.000 0.981 233 Q CA 2.242 58.072 55.803 0.045 0.000 0.856 233 Q CB -0.385 28.371 28.738 0.029 0.000 0.902 233 Q HN 0.671 nan 8.270 nan 0.000 0.425 234 E N -0.917 119.321 120.200 0.064 0.000 2.072 234 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 234 E C 1.878 178.527 176.600 0.081 0.000 0.985 234 E CA 1.203 57.642 56.400 0.064 0.000 0.801 234 E CB -0.249 29.491 29.700 0.067 0.000 0.750 234 E HN 0.393 nan 8.360 nan 0.000 0.452 235 S N -0.366 115.404 115.700 0.117 0.000 2.382 235 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 235 S C 1.953 176.611 174.600 0.097 0.000 1.027 235 S CA 1.152 59.439 58.200 0.145 0.000 0.991 235 S CB -0.205 63.145 63.200 0.250 0.000 0.823 235 S HN 0.425 nan 8.310 nan 0.000 0.469 236 A N 1.911 124.783 122.820 0.086 0.000 1.877 236 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 236 A C 2.232 179.837 177.584 0.036 0.000 1.186 236 A CA 1.693 53.765 52.037 0.059 0.000 0.620 236 A CB -0.612 18.416 19.000 0.046 0.000 0.822 236 A HN 0.526 nan 8.150 nan 0.000 0.443 237 M N -0.027 119.593 119.600 0.032 0.000 2.159 237 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 237 M C 1.440 177.752 176.300 0.019 0.000 1.063 237 M CA 1.272 56.584 55.300 0.019 0.000 1.110 237 M CB -1.579 31.032 32.600 0.018 0.000 1.374 237 M HN 0.354 nan 8.290 nan 0.000 0.411 238 D N 0.364 120.784 120.400 0.032 0.000 2.133 238 D HA -0.144 4.495 4.640 -0.002 0.000 0.192 238 D C 2.193 178.500 176.300 0.011 0.000 1.001 238 D CA 1.323 55.340 54.000 0.029 0.000 0.844 238 D CB -0.271 40.556 40.800 0.045 0.000 0.944 238 D HN 0.185 nan 8.370 nan 0.000 0.447 239 V N 1.055 120.974 119.914 0.008 0.000 2.239 239 V HA -0.181 3.937 4.120 -0.002 0.000 0.242 239 V C 2.606 178.685 176.094 -0.025 0.000 1.038 239 V CA 1.089 63.380 62.300 -0.015 0.000 1.002 239 V CB -0.499 31.318 31.823 -0.010 0.000 0.641 239 V HN 0.152 nan 8.190 nan 0.000 0.449 240 I N 0.120 120.682 120.570 -0.014 0.000 2.118 240 I HA -0.303 3.866 4.170 -0.002 0.000 0.241 240 I C 2.578 178.683 176.117 -0.020 0.000 1.070 240 I CA 2.145 63.434 61.300 -0.019 0.000 1.327 240 I CB -0.490 37.502 38.000 -0.012 0.000 1.034 240 I HN 0.430 nan 8.210 nan 0.000 0.405 241 E N 0.235 120.428 120.200 -0.011 0.000 2.057 241 E HA -0.062 4.286 4.350 -0.002 0.000 0.190 241 E C 2.404 178.998 176.600 -0.010 0.000 0.969 241 E CA 0.521 56.915 56.400 -0.010 0.000 0.812 241 E CB 0.010 29.707 29.700 -0.004 0.000 0.777 241 E HN 0.391 nan 8.360 nan 0.000 0.455 242 R N 1.076 121.573 120.500 -0.005 0.000 2.062 242 R HA -0.041 4.298 4.340 -0.002 0.000 0.226 242 R C 2.417 178.710 176.300 -0.012 0.000 1.125 242 R CA 1.191 57.289 56.100 -0.003 0.000 0.966 242 R CB -0.103 30.201 30.300 0.008 0.000 0.861 242 R HN -0.031 nan 8.270 nan 0.000 0.433 243 K N -0.565 119.822 120.400 -0.022 0.000 2.062 243 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 243 K C 1.002 177.572 176.600 -0.051 0.000 1.051 243 K CA 1.741 58.005 56.287 -0.040 0.000 0.941 243 K CB 0.218 32.679 32.500 -0.066 0.000 0.719 243 K HN 0.308 nan 8.250 nan 0.000 0.440 244 G N -0.546 108.224 108.800 -0.050 0.000 2.211 244 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.201 244 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.201 244 G C -0.049 174.812 174.900 -0.064 0.000 0.997 244 G CA 0.009 45.080 45.100 -0.049 0.000 0.652 244 G HN 0.788 nan 8.290 nan 0.000 0.500 245 A N -0.608 122.159 122.820 -0.089 0.000 2.582 245 A HA 0.838 5.156 4.320 -0.002 0.000 0.297 245 A C -0.132 177.372 177.584 -0.134 0.000 1.059 245 A CA 0.665 52.641 52.037 -0.102 0.000 0.705 245 A CB 0.536 19.464 19.000 -0.120 0.000 1.279 245 A HN 1.851 nan 8.150 nan 0.000 0.404 246 T N -0.798 113.697 114.554 -0.098 0.000 2.794 246 T HA 0.589 4.937 4.350 -0.002 0.000 0.296 246 T C 0.280 174.885 174.700 -0.158 0.000 0.949 246 T CA 0.510 62.555 62.100 -0.093 0.000 1.101 246 T CB 1.591 70.456 68.868 -0.005 0.000 0.905 246 T HN 0.833 nan 8.240 nan 0.000 0.516 247 E N 1.795 121.838 120.200 -0.262 0.000 3.596 247 E HA 0.151 4.500 4.350 -0.002 0.000 0.188 247 E C 1.082 177.610 176.600 -0.120 0.000 1.232 247 E CA -0.423 55.761 56.400 -0.360 0.000 1.460 247 E CB -0.032 29.164 29.700 -0.840 0.000 1.513 247 E HN 0.801 nan 8.360 nan 0.000 0.530 248 W N 1.293 122.609 121.300 0.027 0.000 2.381 248 W HA 0.056 4.714 4.660 -0.002 0.000 0.301 248 W C 2.099 178.649 176.519 0.051 0.000 1.205 248 W CA 0.327 57.694 57.345 0.038 0.000 1.285 248 W CB -0.417 29.061 29.460 0.029 0.000 1.133 248 W HN 0.300 nan 8.180 nan 0.000 0.521 249 G N 2.196 111.147 108.800 0.253 0.000 2.586 249 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.218 249 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.218 249 G C -0.394 174.646 174.900 0.232 0.000 1.216 249 G CA 1.670 46.895 45.100 0.208 0.000 0.786 249 G HN 0.139 nan 8.290 nan 0.000 0.583 250 P HA 0.023 nan 4.420 nan 0.000 0.217 250 P C 2.081 179.343 177.300 -0.064 0.000 1.151 250 P CA 1.871 65.052 63.100 0.136 0.000 0.828 250 P CB -0.178 31.557 31.700 0.058 0.000 0.788 251 A N 0.848 123.687 122.820 0.031 0.000 1.883 251 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 251 A C 2.541 180.164 177.584 0.064 0.000 1.186 251 A CA 2.406 54.468 52.037 0.042 0.000 0.624 251 A CB -1.269 17.848 19.000 0.196 0.000 0.822 251 A HN 0.076 nan 8.150 nan 0.000 0.444 252 R N -0.158 120.426 120.500 0.141 0.000 2.075 252 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 252 R C 2.162 178.565 176.300 0.172 0.000 1.126 252 R CA 1.869 58.047 56.100 0.129 0.000 0.963 252 R CB -1.262 29.116 30.300 0.131 0.000 0.858 252 R HN 0.382 nan 8.270 nan 0.000 0.435 253 G N -0.312 108.639 108.800 0.252 0.000 2.440 253 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 253 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 253 G C 1.410 176.537 174.900 0.379 0.000 1.154 253 G CA 1.053 46.425 45.100 0.453 0.000 0.767 253 G HN 0.243 nan 8.290 nan 0.000 0.552 254 V N 1.435 121.284 119.914 -0.109 0.000 2.307 254 V HA -0.110 4.009 4.120 -0.002 0.000 0.245 254 V C 3.322 179.415 176.094 -0.003 0.000 1.045 254 V CA 2.013 64.165 62.300 -0.247 0.000 1.024 254 V CB -0.789 30.759 31.823 -0.458 0.000 0.651 254 V HN 0.474 nan 8.190 nan 0.000 0.449 255 A N -1.192 121.644 122.820 0.026 0.000 1.972 255 A HA -0.290 4.029 4.320 -0.002 0.000 0.219 255 A C 2.136 179.802 177.584 0.136 0.000 1.169 255 A CA 2.086 54.155 52.037 0.053 0.000 0.635 255 A CB -0.920 18.096 19.000 0.027 0.000 0.810 255 A HN 0.779 nan 8.150 nan 0.000 0.446 256 H N -0.937 118.174 119.070 0.069 0.000 2.293 256 H HA -0.084 4.471 4.556 -0.002 0.000 0.300 256 H C 2.094 177.476 175.328 0.090 0.000 1.082 256 H CA 1.682 57.782 56.048 0.087 0.000 1.308 256 H CB -0.121 29.710 29.762 0.116 0.000 1.375 256 H HN 0.450 nan 8.280 nan 0.000 0.495 257 M N 0.064 119.745 119.600 0.136 0.000 2.213 257 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 257 M C 2.376 178.709 176.300 0.055 0.000 1.062 257 M CA 0.853 56.175 55.300 0.038 0.000 1.105 257 M CB 0.196 32.852 32.600 0.093 0.000 1.385 257 M HN 0.178 nan 8.290 nan 0.000 0.417 258 V N 0.177 120.130 119.914 0.065 0.000 2.453 258 V HA -0.234 3.884 4.120 -0.002 0.000 0.247 258 V C 2.171 178.274 176.094 0.016 0.000 1.048 258 V CA 2.019 64.339 62.300 0.034 0.000 1.049 258 V CB -0.685 31.151 31.823 0.020 0.000 0.672 258 V HN 0.515 nan 8.190 nan 0.000 0.457 259 E N 0.510 120.738 120.200 0.047 0.000 2.106 259 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 259 E C 2.203 178.861 176.600 0.098 0.000 0.984 259 E CA 1.240 57.661 56.400 0.034 0.000 0.806 259 E CB -0.234 29.538 29.700 0.121 0.000 0.750 259 E HN 0.551 nan 8.360 nan 0.000 0.458 260 A N 0.648 123.540 122.820 0.120 0.000 1.933 260 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 260 A C 2.101 179.727 177.584 0.071 0.000 1.175 260 A CA 1.195 53.294 52.037 0.104 0.000 0.628 260 A CB -0.442 18.583 19.000 0.043 0.000 0.814 260 A HN 0.333 nan 8.150 nan 0.000 0.444 261 I N -0.554 120.042 120.570 0.043 0.000 2.235 261 I HA -0.163 4.006 4.170 -0.002 0.000 0.241 261 I C 2.326 178.460 176.117 0.028 0.000 1.085 261 I CA 0.804 62.123 61.300 0.032 0.000 1.378 261 I CB -0.255 37.759 38.000 0.024 0.000 1.076 261 I HN 0.248 nan 8.210 nan 0.000 0.415 262 L N -0.082 121.137 121.223 -0.008 0.000 2.079 262 L HA -0.239 4.099 4.340 -0.002 0.000 0.210 262 L C 2.117 178.971 176.870 -0.027 0.000 1.081 262 L CA 1.295 56.100 54.840 -0.058 0.000 0.752 262 L CB -0.796 41.169 42.059 -0.157 0.000 0.896 262 L HN 0.423 nan 8.230 nan 0.000 0.433 263 H N -0.926 118.165 119.070 0.035 0.000 2.539 263 H HA 0.038 4.592 4.556 -0.002 0.000 0.269 263 H C 0.034 175.380 175.328 0.030 0.000 0.980 263 H CA -0.068 55.999 56.048 0.032 0.000 1.152 263 H CB -0.125 29.659 29.762 0.036 0.000 1.407 263 H HN 0.191 nan 8.280 nan 0.000 0.564 264 D N 0.713 121.194 120.400 0.135 0.000 2.697 264 D HA -0.169 4.469 4.640 -0.002 0.000 0.235 264 D C 1.374 177.721 176.300 0.079 0.000 1.167 264 D CA 1.030 55.080 54.000 0.085 0.000 0.656 264 D CB -0.862 39.979 40.800 0.068 0.000 1.025 264 D HN 0.551 nan 8.370 nan 0.000 0.419 265 T N -3.105 111.504 114.554 0.091 0.000 2.985 265 T HA 0.235 4.584 4.350 -0.002 0.000 0.266 265 T C 2.003 176.737 174.700 0.057 0.000 1.076 265 T CA 1.109 63.255 62.100 0.077 0.000 1.135 265 T CB 0.112 69.039 68.868 0.100 0.000 0.890 265 T HN 1.112 nan 8.240 nan 0.000 0.480 266 G N 1.494 110.325 108.800 0.050 0.000 2.159 266 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.256 266 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.256 266 G C -0.120 174.809 174.900 0.048 0.000 0.977 266 G CA 0.338 45.462 45.100 0.041 0.000 0.652 266 G HN 1.019 nan 8.290 nan 0.000 0.531 267 E N 0.308 120.542 120.200 0.057 0.000 2.392 267 E HA 0.405 4.754 4.350 -0.002 0.000 0.264 267 E C 0.261 176.888 176.600 0.046 0.000 1.024 267 E CA -0.425 56.014 56.400 0.066 0.000 0.903 267 E CB 0.788 30.543 29.700 0.092 0.000 0.963 267 E HN 0.204 nan 8.360 nan 0.000 0.432 268 V N 6.207 126.166 119.914 0.074 0.000 2.407 268 V HA 0.391 4.510 4.120 -0.002 0.000 0.278 268 V C 0.106 176.242 176.094 0.069 0.000 1.037 268 V CA -0.398 61.952 62.300 0.084 0.000 0.900 268 V CB 0.565 32.492 31.823 0.174 0.000 0.983 268 V HN 0.612 nan 8.190 nan 0.000 0.459 269 L N 6.310 127.532 121.223 -0.002 0.000 2.465 269 L HA 0.529 4.868 4.340 -0.002 0.000 0.257 269 L C -2.624 174.187 176.870 -0.098 0.000 0.988 269 L CA -1.880 52.935 54.840 -0.042 0.000 0.827 269 L CB 3.502 45.485 42.059 -0.128 0.000 1.397 269 L HN 0.386 nan 8.230 nan 0.000 0.410 270 P HA 0.230 nan 4.420 nan 0.000 0.271 270 P C -1.282 175.903 177.300 -0.191 0.000 1.226 270 P CA 0.017 63.011 63.100 -0.177 0.000 0.765 270 P CB 1.270 32.875 31.700 -0.158 0.000 0.835 271 A N 2.539 125.253 122.820 -0.177 0.000 2.517 271 A HA 0.476 4.795 4.320 -0.002 0.000 0.297 271 A C -0.390 177.106 177.584 -0.147 0.000 1.050 271 A CA -0.642 51.298 52.037 -0.161 0.000 0.694 271 A CB 1.353 20.279 19.000 -0.123 0.000 1.277 271 A HN 0.392 nan 8.150 nan 0.000 0.400 272 S N 0.935 116.559 115.700 -0.126 0.000 2.474 272 S HA 0.581 5.050 4.470 -0.002 0.000 0.276 272 S C 0.011 174.531 174.600 -0.133 0.000 1.227 272 S CA 0.296 58.428 58.200 -0.112 0.000 1.050 272 S CB -0.393 62.774 63.200 -0.056 0.000 0.939 272 S HN 2.033 nan 8.310 nan 0.000 0.490 273 V N 2.604 122.396 119.914 -0.203 0.000 3.202 273 V HA 0.732 4.851 4.120 -0.002 0.000 0.306 273 V C -0.901 175.005 176.094 -0.313 0.000 1.283 273 V CA -1.427 60.733 62.300 -0.233 0.000 1.065 273 V CB 1.590 33.280 31.823 -0.223 0.000 1.079 273 V HN 0.667 nan 8.190 nan 0.000 0.448 274 K N 1.703 121.874 120.400 -0.381 0.000 2.383 274 K HA 0.531 4.849 4.320 -0.002 0.000 0.286 274 K C -0.760 175.631 176.600 -0.349 0.000 1.051 274 K CA -0.018 56.019 56.287 -0.418 0.000 0.974 274 K CB -0.132 31.935 32.500 -0.722 0.000 0.968 274 K HN 0.753 nan 8.250 nan 0.000 0.475 275 L N 4.480 125.529 121.223 -0.290 0.000 2.334 275 L HA 0.347 4.686 4.340 -0.002 0.000 0.277 275 L C 0.120 176.917 176.870 -0.122 0.000 1.075 275 L CA -0.248 54.464 54.840 -0.212 0.000 0.804 275 L CB 1.286 43.210 42.059 -0.226 0.000 1.174 275 L HN 0.708 nan 8.230 nan 0.000 0.438 276 E N 2.294 122.439 120.200 -0.091 0.000 3.651 276 E HA 0.316 4.665 4.350 -0.002 0.000 0.220 276 E C 0.580 177.160 176.600 -0.033 0.000 1.222 276 E CA 0.091 56.460 56.400 -0.053 0.000 1.114 276 E CB 1.167 30.829 29.700 -0.063 0.000 1.278 276 E HN 0.973 nan 8.360 nan 0.000 0.412 277 G N 1.478 110.274 108.800 -0.007 0.000 2.259 277 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 277 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 277 G C 0.177 175.071 174.900 -0.011 0.000 1.001 277 G CA -0.533 44.562 45.100 -0.009 0.000 0.627 277 G HN 0.342 nan 8.290 nan 0.000 0.501 278 E N -0.186 120.007 120.200 -0.012 0.000 2.414 278 E HA 0.520 4.869 4.350 -0.002 0.000 0.263 278 E C 0.803 177.501 176.600 0.164 0.000 1.000 278 E CA 0.054 56.440 56.400 -0.025 0.000 0.914 278 E CB -0.245 29.433 29.700 -0.036 0.000 0.948 278 E HN 0.501 nan 8.360 nan 0.000 0.444 279 F N 0.732 120.672 119.950 -0.017 0.000 3.006 279 F HA -0.279 4.247 4.527 -0.002 0.000 0.289 279 F C 1.075 176.758 175.800 -0.196 0.000 0.772 279 F CA 1.006 59.006 58.000 0.000 0.000 1.162 279 F CB -1.685 37.422 39.000 0.178 0.000 1.382 279 F HN 0.862 nan 8.300 nan 0.000 0.406 283 E N -0.633 119.683 120.200 0.194 0.000 2.447 283 E HA 0.341 4.689 4.350 -0.002 0.000 0.279 283 E C -1.053 175.594 176.600 0.078 0.000 1.053 283 E CA -0.950 55.501 56.400 0.085 0.000 0.840 283 E CB 1.960 31.694 29.700 0.056 0.000 1.409 283 E HN 0.413 nan 8.360 nan 0.000 0.461 284 D N -0.649 119.775 120.400 0.040 0.000 2.701 284 D HA -0.192 4.446 4.640 -0.002 0.000 0.235 284 D C -1.130 175.193 176.300 0.039 0.000 1.155 284 D CA 2.152 56.178 54.000 0.043 0.000 0.649 284 D CB -0.700 40.141 40.800 0.067 0.000 1.050 284 D HN 0.634 nan 8.370 nan 0.000 0.425 285 T N -1.860 112.697 114.554 0.004 0.000 2.769 285 T HA 0.797 5.146 4.350 -0.002 0.000 0.306 285 T C -2.064 172.590 174.700 -0.078 0.000 1.400 285 T CA 0.050 62.161 62.100 0.018 0.000 1.007 285 T CB 1.452 70.393 68.868 0.122 0.000 1.392 285 T HN 0.685 nan 8.240 nan 0.000 0.500 286 A N 2.225 125.020 122.820 -0.042 0.000 2.465 286 A HA 0.832 5.150 4.320 -0.002 0.000 0.292 286 A C -1.319 176.262 177.584 -0.006 0.000 1.041 286 A CA -0.671 51.266 52.037 -0.166 0.000 0.718 286 A CB 0.508 19.410 19.000 -0.164 0.000 1.266 286 A HN 1.268 nan 8.150 nan 0.000 0.403 287 F N 0.111 119.988 119.950 -0.121 0.000 2.985 287 F HA 0.813 5.339 4.527 -0.002 0.000 0.322 287 F C 0.318 176.030 175.800 -0.147 0.000 1.187 287 F CA -0.826 57.097 58.000 -0.128 0.000 0.910 287 F CB 0.527 39.433 39.000 -0.156 0.000 1.411 287 F HN 0.830 nan 8.300 nan 0.000 0.492 288 G N 0.742 109.652 108.800 0.184 0.000 2.380 288 G HA2 0.551 4.510 3.960 -0.002 0.000 0.262 288 G HA3 0.551 4.510 3.960 -0.002 0.000 0.262 288 G C -0.897 173.988 174.900 -0.025 0.000 1.243 288 G CA 0.060 45.158 45.100 -0.003 0.000 0.865 288 G HN 1.444 nan 8.290 nan 0.000 0.513 289 V N 0.129 119.948 119.914 -0.158 0.000 3.181 289 V HA 0.787 4.906 4.120 -0.002 0.000 0.308 289 V C -2.913 173.031 176.094 -0.250 0.000 1.214 289 V CA -3.001 59.183 62.300 -0.193 0.000 1.053 289 V CB 2.183 33.949 31.823 -0.095 0.000 1.069 289 V HN 0.478 nan 8.190 nan 0.000 0.441 290 P HA 0.431 nan 4.420 nan 0.000 0.276 290 P C -0.631 176.550 177.300 -0.198 0.000 1.253 290 P CA 0.019 62.855 63.100 -0.440 0.000 0.766 290 P CB 0.884 31.997 31.700 -0.980 0.000 0.845 291 V N 1.466 121.305 119.914 -0.126 0.000 2.789 291 V HA 0.571 4.689 4.120 -0.002 0.000 0.311 291 V C -0.208 175.864 176.094 -0.036 0.000 1.073 291 V CA -1.326 60.927 62.300 -0.078 0.000 0.921 291 V CB 2.363 34.133 31.823 -0.088 0.000 1.009 291 V HN 0.311 nan 8.190 nan 0.000 0.426 292 R N 3.286 123.776 120.500 -0.017 0.000 2.267 292 R HA 0.587 4.926 4.340 -0.002 0.000 0.319 292 R C -1.029 175.266 176.300 -0.008 0.000 1.067 292 R CA -0.488 55.614 56.100 0.004 0.000 0.936 292 R CB 0.676 30.984 30.300 0.013 0.000 1.006 292 R HN 0.867 nan 8.270 nan 0.000 0.452 293 L N 4.079 125.300 121.223 -0.003 0.000 2.307 293 L HA 0.601 4.940 4.340 -0.002 0.000 0.282 293 L C 0.691 177.570 176.870 0.015 0.000 1.051 293 L CA -0.316 54.521 54.840 -0.004 0.000 0.804 293 L CB 1.818 43.868 42.059 -0.015 0.000 1.197 293 L HN 0.896 nan 8.230 nan 0.000 0.431 294 G N 0.358 109.167 108.800 0.015 0.000 2.634 294 G HA2 0.209 4.168 3.960 -0.002 0.000 0.309 294 G HA3 0.209 4.168 3.960 -0.002 0.000 0.309 294 G C 0.165 175.079 174.900 0.023 0.000 1.299 294 G CA -0.127 44.989 45.100 0.026 0.000 0.798 294 G HN 0.410 nan 8.290 nan 0.000 0.490 295 S N 0.262 115.978 115.700 0.027 0.000 2.392 295 S HA -0.154 4.315 4.470 -0.002 0.000 0.232 295 S C 1.833 176.444 174.600 0.017 0.000 1.041 295 S CA 1.596 59.811 58.200 0.025 0.000 1.026 295 S CB -0.179 63.037 63.200 0.027 0.000 0.845 295 S HN 0.537 nan 8.310 nan 0.000 0.465 296 N N 0.567 119.272 118.700 0.009 0.000 2.398 296 N HA 0.195 4.934 4.740 -0.002 0.000 0.188 296 N C 1.222 176.726 175.510 -0.010 0.000 1.122 296 N CA 0.797 53.847 53.050 -0.001 0.000 0.866 296 N CB 0.553 39.037 38.487 -0.006 0.000 0.970 296 N HN 0.496 nan 8.380 nan 0.000 0.462 297 G N 0.410 109.208 108.800 -0.005 0.000 2.848 297 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.246 297 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.246 297 G C -0.529 174.358 174.900 -0.021 0.000 1.374 297 G CA -0.211 44.881 45.100 -0.012 0.000 0.982 297 G HN 0.061 nan 8.290 nan 0.000 0.563 298 V N 3.490 123.382 119.914 -0.037 0.000 2.415 298 V HA 0.396 4.515 4.120 -0.002 0.000 0.267 298 V C 0.714 176.785 176.094 -0.039 0.000 1.042 298 V CA -0.062 62.210 62.300 -0.047 0.000 1.000 298 V CB 1.094 32.873 31.823 -0.072 0.000 1.015 298 V HN 0.545 nan 8.190 nan 0.000 0.478 302 I N 1.826 122.350 120.570 -0.077 0.000 2.321 302 I HA 0.304 4.473 4.170 -0.002 0.000 0.291 302 I C -0.467 175.587 176.117 -0.106 0.000 0.998 302 I CA -1.246 59.998 61.300 -0.093 0.000 1.227 302 I CB 1.662 39.599 38.000 -0.105 0.000 1.368 302 I HN 0.305 nan 8.210 nan 0.000 0.466 303 V N 6.306 126.165 119.914 -0.091 0.000 2.364 303 V HA 0.156 4.275 4.120 -0.002 0.000 0.272 303 V C 0.266 176.274 176.094 -0.144 0.000 1.036 303 V CA -0.624 61.653 62.300 -0.038 0.000 0.880 303 V CB 0.832 32.732 31.823 0.129 0.000 0.991 303 V HN 0.690 nan 8.190 nan 0.000 0.460 304 E N 5.302 125.341 120.200 -0.269 0.000 1.861 304 E HA 0.122 4.471 4.350 -0.002 0.000 0.263 304 E C -0.671 175.884 176.600 -0.076 0.000 1.137 304 E CA -0.427 55.567 56.400 -0.676 0.000 0.944 304 E CB 0.387 29.561 29.700 -0.877 0.000 1.092 304 E HN 0.578 nan 8.360 nan 0.000 0.420 305 W N 1.540 122.878 121.300 0.064 0.000 2.187 305 W HA -0.008 4.651 4.660 -0.001 0.000 0.348 305 W C 0.773 177.409 176.519 0.195 0.000 1.282 305 W CA -0.513 56.927 57.345 0.158 0.000 1.271 305 W CB -0.029 29.572 29.460 0.236 0.000 1.170 305 W HN 0.341 nan 8.180 nan 0.000 0.583 306 D N 2.149 122.752 120.400 0.339 0.000 2.396 306 D HA 0.320 4.959 4.640 -0.002 0.000 0.225 306 D C -0.488 175.965 176.300 0.255 0.000 1.121 306 D CA -0.091 54.054 54.000 0.241 0.000 0.853 306 D CB 0.130 41.011 40.800 0.135 0.000 1.043 306 D HN 0.133 nan 8.370 nan 0.000 0.500 307 L N 2.233 123.630 121.223 0.290 0.000 2.416 307 L HA 0.327 4.666 4.340 -0.002 0.000 0.262 307 L C 0.646 177.631 176.870 0.191 0.000 1.093 307 L CA -1.186 53.805 54.840 0.252 0.000 0.801 307 L CB 0.933 43.143 42.059 0.252 0.000 1.191 307 L HN 0.449 nan 8.230 nan 0.000 0.459 308 D N -0.954 119.559 120.400 0.189 0.000 2.362 308 D HA -0.014 4.624 4.640 -0.002 0.000 0.242 308 D C 0.424 176.826 176.300 0.170 0.000 1.132 308 D CA -0.397 53.706 54.000 0.171 0.000 0.907 308 D CB 0.673 41.581 40.800 0.180 0.000 1.195 308 D HN 0.383 nan 8.370 nan 0.000 0.429 309 D N 0.002 120.490 120.400 0.147 0.000 2.191 309 D HA -0.295 4.343 4.640 -0.002 0.000 0.190 309 D C 1.453 177.837 176.300 0.140 0.000 1.007 309 D CA 1.517 55.595 54.000 0.129 0.000 0.865 309 D CB -0.625 40.245 40.800 0.117 0.000 0.929 309 D HN 0.609 nan 8.370 nan 0.000 0.447 310 Y N 1.530 121.868 120.300 0.063 0.000 2.114 310 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 310 Y C 2.091 178.022 175.900 0.052 0.000 1.165 310 Y CA 2.024 60.157 58.100 0.054 0.000 1.148 310 Y CB -0.177 38.320 38.460 0.060 0.000 0.972 310 Y HN 0.090 nan 8.280 nan 0.000 0.504 311 E N -0.568 119.697 120.200 0.109 0.000 2.152 311 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 311 E C 2.146 178.722 176.600 -0.040 0.000 0.983 311 E CA 1.140 57.553 56.400 0.022 0.000 0.818 311 E CB -0.219 29.575 29.700 0.157 0.000 0.758 311 E HN 0.640 nan 8.360 nan 0.000 0.467 312 Q N 0.540 120.355 119.800 0.025 0.000 2.167 312 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 312 Q C 1.293 177.283 176.000 -0.017 0.000 0.970 312 Q CA 1.065 56.891 55.803 0.038 0.000 0.855 312 Q CB 0.091 28.885 28.738 0.093 0.000 0.911 312 Q HN 0.197 nan 8.270 nan 0.000 0.438 313 D N 0.169 120.523 120.400 -0.077 0.000 2.194 313 D HA -0.032 4.606 4.640 -0.002 0.000 0.204 313 D C 1.710 177.896 176.300 -0.191 0.000 0.964 313 D CA 0.559 54.494 54.000 -0.108 0.000 0.846 313 D CB 0.103 40.835 40.800 -0.113 0.000 0.962 313 D HN 0.160 nan 8.370 nan 0.000 0.490 314 L N 0.132 121.187 121.223 -0.280 0.000 2.141 314 L HA -0.066 4.272 4.340 -0.002 0.000 0.209 314 L C 2.344 179.038 176.870 -0.295 0.000 1.094 314 L CA 0.722 55.383 54.840 -0.298 0.000 0.763 314 L CB -0.291 41.576 42.059 -0.321 0.000 0.908 314 L HN 0.122 nan 8.230 nan 0.000 0.437 315 M N -0.510 118.918 119.600 -0.286 0.000 2.319 315 M HA -0.102 4.377 4.480 -0.002 0.000 0.265 315 M C 2.241 178.259 176.300 -0.471 0.000 1.068 315 M CA 1.484 56.519 55.300 -0.441 0.000 1.118 315 M CB 0.022 32.421 32.600 -0.333 0.000 1.395 315 M HN 0.207 nan 8.290 nan 0.000 0.435 316 A N 0.553 123.249 122.820 -0.207 0.000 1.898 316 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 316 A C 1.630 179.085 177.584 -0.216 0.000 1.181 316 A CA 1.925 53.889 52.037 -0.121 0.000 0.620 316 A CB -0.821 18.203 19.000 0.039 0.000 0.819 316 A HN 0.531 nan 8.150 nan 0.000 0.442 317 D N 0.283 120.557 120.400 -0.211 0.000 2.149 317 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 317 D C 2.155 178.307 176.300 -0.247 0.000 0.990 317 D CA 1.531 55.416 54.000 -0.191 0.000 0.839 317 D CB -0.349 40.343 40.800 -0.179 0.000 0.948 317 D HN 0.446 nan 8.370 nan 0.000 0.460 318 A N 1.030 123.620 122.820 -0.383 0.000 1.872 318 A HA 0.073 4.392 4.320 -0.002 0.000 0.214 318 A C 2.333 179.646 177.584 -0.451 0.000 1.187 318 A CA 1.903 53.663 52.037 -0.461 0.000 0.614 318 A CB -0.721 17.852 19.000 -0.710 0.000 0.826 318 A HN 0.216 nan 8.150 nan 0.000 0.442 319 A N -0.124 122.333 122.820 -0.606 0.000 1.865 319 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 319 A C 2.051 179.550 177.584 -0.142 0.000 1.191 319 A CA 2.035 53.858 52.037 -0.357 0.000 0.623 319 A CB -0.728 17.847 19.000 -0.708 0.000 0.826 319 A HN 0.661 nan 8.150 nan 0.000 0.444 320 E N -0.271 119.843 120.200 -0.143 0.000 2.058 320 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 320 E C 2.129 178.705 176.600 -0.040 0.000 0.997 320 E CA 1.662 58.030 56.400 -0.053 0.000 0.801 320 E CB -0.168 29.505 29.700 -0.045 0.000 0.746 320 E HN 0.623 nan 8.360 nan 0.000 0.450 321 K N 0.416 120.771 120.400 -0.075 0.000 2.009 321 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 321 K C 2.207 178.797 176.600 -0.018 0.000 1.049 321 K CA 1.637 57.893 56.287 -0.053 0.000 0.929 321 K CB -0.200 32.250 32.500 -0.083 0.000 0.714 321 K HN 0.202 nan 8.250 nan 0.000 0.440 322 L N 0.623 121.837 121.223 -0.016 0.000 2.156 322 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 322 L C 2.696 179.622 176.870 0.092 0.000 1.095 322 L CA 0.941 55.806 54.840 0.042 0.000 0.770 322 L CB -0.350 41.742 42.059 0.055 0.000 0.914 322 L HN 0.315 nan 8.230 nan 0.000 0.439 323 S N -0.233 115.511 115.700 0.073 0.000 2.382 323 S HA -0.189 4.279 4.470 -0.002 0.000 0.228 323 S C 1.608 176.278 174.600 0.116 0.000 1.027 323 S CA 1.531 59.792 58.200 0.102 0.000 0.991 323 S CB -0.114 63.130 63.200 0.074 0.000 0.823 323 S HN 0.394 nan 8.310 nan 0.000 0.469 324 D N 0.994 121.436 120.400 0.070 0.000 2.103 324 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 324 D C 2.263 178.594 176.300 0.050 0.000 0.978 324 D CA 1.034 55.063 54.000 0.050 0.000 0.829 324 D CB -0.554 40.258 40.800 0.021 0.000 0.981 324 D HN 0.541 nan 8.370 nan 0.000 0.464 325 Q N -0.704 119.129 119.800 0.055 0.000 2.170 325 Q HA -0.189 4.150 4.340 -0.002 0.000 0.203 325 Q C 1.901 177.936 176.000 0.059 0.000 0.976 325 Q CA 0.928 56.757 55.803 0.044 0.000 0.858 325 Q CB -0.141 28.624 28.738 0.046 0.000 0.907 325 Q HN 0.369 nan 8.270 nan 0.000 0.433 326 Y N 1.467 121.779 120.300 0.019 0.000 2.373 326 Y HA -0.174 4.375 4.550 -0.002 0.000 0.293 326 Y C 1.584 177.504 175.900 0.032 0.000 1.129 326 Y CA 1.122 59.242 58.100 0.033 0.000 1.226 326 Y CB 0.146 38.641 38.460 0.059 0.000 1.000 326 Y HN 0.084 nan 8.280 nan 0.000 0.549 327 D N -0.178 120.232 120.400 0.018 0.000 2.218 327 D HA -0.146 4.493 4.640 -0.002 0.000 0.204 327 D C 1.810 178.045 176.300 -0.108 0.000 0.976 327 D CA 0.939 54.920 54.000 -0.031 0.000 0.853 327 D CB 0.119 40.933 40.800 0.024 0.000 0.939 327 D HN 0.291 nan 8.370 nan 0.000 0.481 328 K N 0.591 120.929 120.400 -0.105 0.000 2.296 328 K HA 0.010 4.329 4.320 -0.002 0.000 0.200 328 K C 1.858 178.363 176.600 -0.158 0.000 1.048 328 K CA 0.352 56.578 56.287 -0.103 0.000 0.966 328 K CB 0.341 32.802 32.500 -0.065 0.000 0.754 328 K HN 0.392 nan 8.250 nan 0.000 0.466 329 I N -2.547 117.862 120.570 -0.267 0.000 3.856 329 I HA 0.251 4.420 4.170 -0.002 0.000 0.330 329 I C 0.292 176.125 176.117 -0.474 0.000 1.546 329 I CA -0.455 60.654 61.300 -0.319 0.000 1.132 329 I CB 0.782 38.599 38.000 -0.304 0.000 1.157 329 I HN -0.220 nan 8.210 nan 0.000 0.440 330 S N 0.000 115.431 115.700 -0.449 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 57.969 58.200 -0.385 0.000 1.107 330 S CB 0.000 62.969 63.200 -0.385 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517