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 3js6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNVYVXALDF GNGFVKGKIN DEKFVIPSRI GRKTNENNQL KGFVDNKLDV DATA SEQUENCE SEFIINGNND EVLLFGNDLD KTTNTGKDTA STNDRYDIKS FKDLVECSIG DATA SEQUENCE LLAREVPEEV VNVVIATGXP SNEIGTDKQA KFEKLLNKSR LIEIDGIAKT DATA SEQUENCE INVKGVKIVA QPXGTLLDLN XENGKVFKAF TEGKYSVLDF GSGTTIIDTY DATA SEQUENCE QNXKRVEEES FVINKGTIDF YKRIASHVSX XXXXXXXTPR MIEKGLEXXX DATA SEQUENCE XXXXXXXXXX FKDEFYKEQD SLIEEVXSNF EITVGNINSI DRIIVTGGGA DATA SEQUENCE NIHFDSLSHY YSDVFEKADD SQFSNVRGYE KLGELLKNKV EQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.547 174.600 -0.089 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 3 N N 1.658 120.296 118.700 -0.103 0.000 3.091 3 N HA 0.446 4.990 4.740 -0.327 0.000 0.255 3 N C -1.269 174.072 175.510 -0.281 0.000 1.204 3 N CA -0.081 52.856 53.050 -0.189 0.000 0.990 3 N CB 0.285 38.708 38.487 -0.107 0.000 1.260 3 N HN 0.265 nan 8.380 nan 0.000 0.502 4 V N 3.199 122.926 119.914 -0.312 0.000 2.459 4 V HA 0.403 4.327 4.120 -0.327 0.000 0.295 4 V C -0.646 175.232 176.094 -0.360 0.000 1.029 4 V CA -0.549 61.601 62.300 -0.250 0.000 0.874 4 V CB 0.836 32.596 31.823 -0.105 0.000 0.985 4 V HN 0.358 nan 8.190 nan 0.000 0.438 5 Y N 2.310 122.618 120.300 0.013 0.000 2.496 5 Y HA 0.712 5.066 4.550 -0.327 0.000 0.331 5 Y C 0.361 176.271 175.900 0.017 0.000 1.140 5 Y CA -0.731 57.379 58.100 0.016 0.000 1.166 5 Y CB 1.906 40.379 38.460 0.022 0.000 1.249 5 Y HN 0.365 nan 8.280 nan 0.000 0.479 9 L N 1.691 122.972 121.223 0.097 0.000 2.401 9 L HA 0.722 4.866 4.340 -0.327 0.000 0.266 9 L C -1.235 175.649 176.870 0.024 0.000 0.991 9 L CA -0.708 54.087 54.840 -0.075 0.000 0.818 9 L CB 2.511 44.491 42.059 -0.132 0.000 1.321 9 L HN 0.758 nan 8.230 nan 0.000 0.413 10 D N 1.928 122.224 120.400 -0.173 0.000 2.402 10 D HA 0.285 4.729 4.640 -0.327 0.000 0.252 10 D C -1.225 175.021 176.300 -0.091 0.000 1.294 10 D CA -0.281 53.762 54.000 0.071 0.000 0.948 10 D CB 0.776 41.622 40.800 0.077 0.000 1.202 10 D HN 0.127 nan 8.370 nan 0.000 0.561 11 F N 2.503 122.636 119.950 0.305 0.000 2.541 11 F HA 0.464 4.919 4.527 -0.120 0.000 0.351 11 F C 1.425 177.360 175.800 0.225 0.000 1.209 11 F CA -0.414 57.760 58.000 0.290 0.000 1.277 11 F CB 0.999 40.245 39.000 0.409 0.000 1.632 11 F HN 0.265 nan 8.300 nan 0.000 0.619 12 G N 1.562 110.528 108.800 0.276 0.000 2.532 12 G HA2 0.162 3.926 3.960 -0.327 0.000 0.291 12 G HA3 0.162 3.926 3.960 -0.327 0.000 0.291 12 G C 0.615 175.620 174.900 0.175 0.000 1.349 12 G CA -0.642 44.581 45.100 0.206 0.000 1.038 12 G HN 0.488 nan 8.290 nan 0.000 0.518 13 N N 0.067 118.848 118.700 0.135 0.000 1.942 13 N HA -0.184 4.360 4.740 -0.327 0.000 0.159 13 N C 1.694 177.248 175.510 0.073 0.000 0.811 13 N CA 2.393 55.504 53.050 0.101 0.000 0.859 13 N CB -0.946 37.613 38.487 0.121 0.000 0.940 13 N HN 0.710 nan 8.380 nan 0.000 1.040 14 G N -3.046 105.789 108.800 0.059 0.000 3.324 14 G HA2 0.395 4.159 3.960 -0.327 0.000 0.251 14 G HA3 0.395 4.159 3.960 -0.327 0.000 0.251 14 G C -0.531 174.136 174.900 -0.389 0.000 1.072 14 G CA -0.321 44.685 45.100 -0.157 0.000 0.787 14 G HN 0.242 nan 8.290 nan 0.000 0.537 15 F N -0.434 119.568 119.950 0.085 0.000 2.588 15 F HA 0.577 4.898 4.527 -0.344 0.000 0.310 15 F C -0.403 175.465 175.800 0.113 0.000 1.082 15 F CA -1.065 56.988 58.000 0.090 0.000 0.929 15 F CB 2.519 41.529 39.000 0.017 0.000 1.254 15 F HN -0.254 nan 8.300 nan 0.000 0.455 16 V N 2.765 122.903 119.914 0.374 0.000 2.398 16 V HA 0.498 4.422 4.120 -0.327 0.000 0.286 16 V C -0.576 175.613 176.094 0.158 0.000 1.026 16 V CA -0.832 61.624 62.300 0.261 0.000 0.868 16 V CB 1.682 33.764 31.823 0.430 0.000 0.982 16 V HN 0.541 nan 8.190 nan 0.000 0.443 17 K N 2.695 123.021 120.400 -0.123 0.000 2.207 17 K HA 0.816 4.940 4.320 -0.327 0.000 0.255 17 K C 0.040 176.301 176.600 -0.565 0.000 0.941 17 K CA -0.167 55.935 56.287 -0.309 0.000 0.825 17 K CB 2.056 34.386 32.500 -0.283 0.000 1.119 17 K HN 0.902 nan 8.250 nan 0.000 0.430 18 G N 1.163 109.354 108.800 -1.016 0.000 2.667 18 G HA2 0.651 4.415 3.960 -0.327 0.000 0.298 18 G HA3 0.651 4.415 3.960 -0.327 0.000 0.298 18 G C -1.570 173.061 174.900 -0.448 0.000 1.377 18 G CA -0.548 44.019 45.100 -0.889 0.000 0.964 18 G HN 0.383 nan 8.290 nan 0.000 0.493 19 K N 0.742 121.034 120.400 -0.180 0.000 2.543 19 K HA 0.658 4.782 4.320 -0.327 0.000 0.255 19 K C -2.013 174.572 176.600 -0.026 0.000 0.934 19 K CA -0.802 55.422 56.287 -0.106 0.000 0.810 19 K CB 2.524 34.956 32.500 -0.114 0.000 1.315 19 K HN 0.503 nan 8.250 nan 0.000 0.433 20 I N 4.490 125.053 120.570 -0.012 0.000 2.571 20 I HA 0.333 4.307 4.170 -0.327 0.000 0.289 20 I C -0.415 175.698 176.117 -0.007 0.000 1.115 20 I CA -0.328 60.978 61.300 0.010 0.000 1.045 20 I CB 1.303 39.310 38.000 0.013 0.000 1.238 20 I HN 0.972 nan 8.210 nan 0.000 0.424 21 N N 4.768 123.480 118.700 0.021 0.000 1.188 21 N HA -0.280 4.264 4.740 -0.327 0.000 0.128 21 N C -0.073 175.425 175.510 -0.020 0.000 0.759 21 N CA 1.778 54.840 53.050 0.020 0.000 0.905 21 N CB -0.596 37.904 38.487 0.022 0.000 1.156 21 N HN 0.704 nan 8.380 nan 0.000 0.553 22 D N 1.699 122.081 120.400 -0.029 0.000 2.342 22 D HA 0.121 4.565 4.640 -0.327 0.000 0.221 22 D C -0.234 176.022 176.300 -0.075 0.000 1.101 22 D CA 0.347 54.313 54.000 -0.055 0.000 0.837 22 D CB 0.112 40.886 40.800 -0.042 0.000 0.938 22 D HN 0.253 nan 8.370 nan 0.000 0.508 23 E N 1.518 121.682 120.200 -0.060 0.000 2.231 23 E HA 0.365 4.519 4.350 -0.327 0.000 0.277 23 E C 0.075 176.632 176.600 -0.072 0.000 0.999 23 E CA -0.407 55.964 56.400 -0.047 0.000 0.827 23 E CB 1.342 31.039 29.700 -0.005 0.000 1.101 23 E HN 0.078 nan 8.360 nan 0.000 0.393 24 K N 1.099 121.448 120.400 -0.086 0.000 2.533 24 K HA 0.718 4.842 4.320 -0.327 0.000 0.272 24 K C -1.155 175.479 176.600 0.056 0.000 0.985 24 K CA -1.002 55.195 56.287 -0.150 0.000 0.876 24 K CB 1.526 33.711 32.500 -0.526 0.000 1.452 24 K HN 0.346 nan 8.250 nan 0.000 0.439 25 F N -1.842 118.186 119.950 0.130 0.000 2.645 25 F HA 0.723 5.259 4.527 0.016 0.000 0.310 25 F C -1.927 174.068 175.800 0.324 0.000 1.102 25 F CA -1.227 56.890 58.000 0.195 0.000 0.952 25 F CB 1.798 40.867 39.000 0.115 0.000 1.326 25 F HN 0.301 nan 8.300 nan 0.000 0.456 26 V N 4.415 124.632 119.914 0.505 0.000 2.567 26 V HA 0.745 4.669 4.120 -0.327 0.000 0.298 26 V C -1.636 174.666 176.094 0.348 0.000 1.047 26 V CA -0.510 61.959 62.300 0.282 0.000 0.880 26 V CB 1.424 33.201 31.823 -0.078 0.000 1.009 26 V HN 0.829 nan 8.190 nan 0.000 0.429 27 I N 7.430 128.262 120.570 0.436 0.000 2.686 27 I HA 0.516 4.490 4.170 -0.327 0.000 0.295 27 I C -2.586 173.734 176.117 0.338 0.000 1.114 27 I CA -2.311 59.146 61.300 0.262 0.000 1.038 27 I CB 3.032 40.942 38.000 -0.150 0.000 1.238 27 I HN 0.418 nan 8.210 nan 0.000 0.420 28 P HA -0.036 nan 4.420 nan 0.000 0.266 28 P C -0.198 177.116 177.300 0.022 0.000 1.195 28 P CA -0.055 62.923 63.100 -0.203 0.000 0.768 28 P CB 0.564 32.129 31.700 -0.226 0.000 0.838 29 S N 4.052 119.736 115.700 -0.026 0.000 4.120 29 S HA 0.153 4.427 4.470 -0.327 0.000 0.215 29 S C -0.088 174.565 174.600 0.089 0.000 1.347 29 S CA -0.167 58.111 58.200 0.130 0.000 0.889 29 S CB -1.295 61.971 63.200 0.111 0.000 1.585 29 S HN 0.228 nan 8.310 nan 0.000 0.447 30 R N 1.726 122.314 120.500 0.148 0.000 2.771 30 R HA 0.684 4.828 4.340 -0.327 0.000 0.274 30 R C -1.201 175.206 176.300 0.179 0.000 0.987 30 R CA -0.722 55.438 56.100 0.101 0.000 0.908 30 R CB 1.982 32.311 30.300 0.049 0.000 1.213 30 R HN 0.502 nan 8.270 nan 0.000 0.468 31 I N 0.204 120.837 120.570 0.105 0.000 2.894 31 I HA 0.711 4.685 4.170 -0.327 0.000 0.302 31 I C -0.741 175.419 176.117 0.072 0.000 1.188 31 I CA -0.459 60.905 61.300 0.106 0.000 1.014 31 I CB 2.399 40.397 38.000 -0.004 0.000 1.242 31 I HN 0.759 nan 8.210 nan 0.000 0.430 32 G N 4.107 112.958 108.800 0.084 0.000 3.176 32 G HA2 0.735 4.499 3.960 -0.327 0.000 0.272 32 G HA3 0.735 4.499 3.960 -0.327 0.000 0.272 32 G C -1.765 173.172 174.900 0.063 0.000 1.349 32 G CA -0.788 44.350 45.100 0.064 0.000 0.953 32 G HN 0.714 nan 8.290 nan 0.000 0.559 33 R N -0.366 120.167 120.500 0.056 0.000 2.566 33 R HA 0.406 4.550 4.340 -0.327 0.000 0.271 33 R C -1.062 175.269 176.300 0.050 0.000 1.071 33 R CA -0.739 55.393 56.100 0.054 0.000 0.915 33 R CB 1.530 31.852 30.300 0.037 0.000 1.228 33 R HN 0.620 nan 8.270 nan 0.000 0.449 34 K N 2.463 122.894 120.400 0.053 0.000 2.262 34 K HA 0.314 4.438 4.320 -0.327 0.000 0.282 34 K C -0.869 175.753 176.600 0.036 0.000 1.066 34 K CA -0.502 55.812 56.287 0.045 0.000 0.901 34 K CB 1.531 34.058 32.500 0.045 0.000 1.089 34 K HN 0.604 nan 8.250 nan 0.000 0.476 35 T N -0.643 113.931 114.554 0.033 0.000 2.932 35 T HA 0.147 4.301 4.350 -0.327 0.000 0.289 35 T C 0.642 175.359 174.700 0.028 0.000 1.039 35 T CA -0.971 61.145 62.100 0.027 0.000 1.024 35 T CB 1.512 70.394 68.868 0.023 0.000 1.090 35 T HN 0.625 nan 8.240 nan 0.000 0.496 36 N N 0.469 119.183 118.700 0.025 0.000 2.573 36 N HA -0.091 4.452 4.740 -0.327 0.000 0.187 36 N C 0.566 176.090 175.510 0.023 0.000 1.107 36 N CA 0.408 53.473 53.050 0.025 0.000 0.918 36 N CB -0.274 38.225 38.487 0.021 0.000 0.966 36 N HN 0.688 nan 8.380 nan 0.000 0.448 37 E N 1.109 121.321 120.200 0.019 0.000 2.614 37 E HA -0.032 4.122 4.350 -0.327 0.000 0.321 37 E C -0.516 176.093 176.600 0.016 0.000 1.354 37 E CA -0.257 56.151 56.400 0.014 0.000 1.469 37 E CB -0.595 29.112 29.700 0.011 0.000 1.197 37 E HN 0.391 nan 8.360 nan 0.000 0.497 38 N N 2.764 121.476 118.700 0.021 0.000 2.151 38 N HA -0.086 4.457 4.740 -0.327 0.000 0.265 38 N C 0.154 175.667 175.510 0.005 0.000 1.254 38 N CA 0.732 53.798 53.050 0.026 0.000 0.823 38 N CB 0.355 38.863 38.487 0.034 0.000 1.061 38 N HN 0.317 nan 8.380 nan 0.000 0.472 39 N N 1.618 120.327 118.700 0.014 0.000 2.476 39 N HA 0.113 4.656 4.740 -0.327 0.000 0.287 39 N C 1.124 176.606 175.510 -0.047 0.000 1.262 39 N CA -0.478 52.569 53.050 -0.004 0.000 0.980 39 N CB 0.778 39.277 38.487 0.020 0.000 1.163 39 N HN 0.476 nan 8.380 nan 0.000 0.592 40 Q N -0.179 119.587 119.800 -0.057 0.000 2.033 40 Q HA 0.147 4.291 4.340 -0.327 0.000 0.196 40 Q C 1.511 177.449 176.000 -0.102 0.000 0.970 40 Q CA 1.129 56.863 55.803 -0.114 0.000 0.828 40 Q CB 0.254 28.945 28.738 -0.078 0.000 0.895 40 Q HN 0.466 nan 8.270 nan 0.000 0.440 41 L N -0.450 120.774 121.223 0.003 0.000 2.586 41 L HA 0.160 4.303 4.340 -0.327 0.000 0.204 41 L C 0.191 177.142 176.870 0.135 0.000 1.053 41 L CA -0.064 54.830 54.840 0.089 0.000 0.856 41 L CB 0.265 42.363 42.059 0.065 0.000 1.192 41 L HN -0.052 nan 8.230 nan 0.000 0.484 42 K N 1.430 121.880 120.400 0.082 0.000 2.437 42 K HA 0.112 4.236 4.320 -0.327 0.000 0.277 42 K C 1.012 177.671 176.600 0.098 0.000 1.073 42 K CA 0.837 57.169 56.287 0.075 0.000 1.105 42 K CB 0.087 32.616 32.500 0.049 0.000 0.881 42 K HN 0.407 nan 8.250 nan 0.000 0.475 43 G N 2.985 111.837 108.800 0.086 0.000 2.253 43 G HA2 -0.345 3.419 3.960 -0.327 0.000 0.251 43 G HA3 -0.345 3.419 3.960 -0.327 0.000 0.251 43 G C 0.558 175.517 174.900 0.100 0.000 0.998 43 G CA 0.347 45.492 45.100 0.076 0.000 0.621 43 G HN 0.635 nan 8.290 nan 0.000 0.524 44 F N 1.970 121.920 119.950 0.001 0.000 2.220 44 F HA 0.412 4.743 4.527 -0.327 0.000 0.290 44 F C 1.877 177.677 175.800 -0.001 0.000 1.080 44 F CA 1.206 59.206 58.000 0.000 0.000 1.318 44 F CB -0.122 38.879 39.000 0.001 0.000 1.063 44 F HN 0.450 nan 8.300 nan 0.000 0.498 45 V N -0.412 119.560 119.914 0.096 0.000 3.237 45 V HA 0.089 4.013 4.120 -0.327 0.000 0.305 45 V C 0.576 176.629 176.094 -0.067 0.000 1.096 45 V CA -0.388 61.917 62.300 0.009 0.000 1.130 45 V CB 0.507 32.375 31.823 0.076 0.000 1.048 45 V HN 0.131 nan 8.190 nan 0.000 0.484 46 D N 0.699 121.057 120.400 -0.070 0.000 2.349 46 D HA 0.085 4.529 4.640 -0.327 0.000 0.224 46 D C 0.257 176.534 176.300 -0.038 0.000 1.029 46 D CA 0.363 54.323 54.000 -0.068 0.000 0.879 46 D CB -0.691 40.068 40.800 -0.069 0.000 0.906 46 D HN 0.746 nan 8.370 nan 0.000 0.528 47 N N 1.656 120.344 118.700 -0.020 0.000 2.357 47 N HA -0.063 4.481 4.740 -0.327 0.000 0.257 47 N C 0.091 175.591 175.510 -0.017 0.000 1.250 47 N CA 0.419 53.462 53.050 -0.012 0.000 0.862 47 N CB 0.461 38.947 38.487 -0.001 0.000 1.066 47 N HN -0.219 nan 8.380 nan 0.000 0.468 48 K N 2.967 123.356 120.400 -0.018 0.000 2.262 48 K HA 0.230 4.354 4.320 -0.327 0.000 0.288 48 K C -0.146 176.444 176.600 -0.016 0.000 1.090 48 K CA -0.032 56.242 56.287 -0.020 0.000 0.918 48 K CB 0.007 32.495 32.500 -0.021 0.000 1.139 48 K HN 0.459 nan 8.250 nan 0.000 0.462 49 L N 1.060 122.273 121.223 -0.016 0.000 2.360 49 L HA 0.209 4.353 4.340 -0.327 0.000 0.271 49 L C 0.720 177.578 176.870 -0.019 0.000 1.057 49 L CA -0.831 54.002 54.840 -0.012 0.000 0.803 49 L CB 0.801 42.856 42.059 -0.006 0.000 1.207 49 L HN 0.389 nan 8.230 nan 0.000 0.445 50 D N 2.090 122.478 120.400 -0.019 0.000 2.619 50 D HA 0.309 4.753 4.640 -0.327 0.000 0.224 50 D C -1.039 175.234 176.300 -0.045 0.000 1.133 50 D CA 0.280 54.262 54.000 -0.030 0.000 1.017 50 D CB 0.277 41.063 40.800 -0.024 0.000 1.077 50 D HN 0.184 nan 8.370 nan 0.000 0.503 51 V N 1.050 120.943 119.914 -0.035 0.000 3.077 51 V HA 0.561 4.485 4.120 -0.327 0.000 0.299 51 V C -1.031 175.061 176.094 -0.004 0.000 1.276 51 V CA -0.465 61.824 62.300 -0.019 0.000 0.993 51 V CB 2.268 34.092 31.823 0.002 0.000 1.076 51 V HN 0.291 nan 8.190 nan 0.000 0.434 52 S N 3.518 119.250 115.700 0.054 0.000 2.638 52 S HA 0.674 4.948 4.470 -0.327 0.000 0.302 52 S C -1.168 173.403 174.600 -0.048 0.000 1.096 52 S CA -0.793 57.363 58.200 -0.074 0.000 0.953 52 S CB 1.963 65.005 63.200 -0.264 0.000 1.107 52 S HN 0.815 nan 8.310 nan 0.000 0.503 53 E N 0.616 120.662 120.200 -0.257 0.000 2.166 53 E HA 0.474 4.628 4.350 -0.327 0.000 0.275 53 E C -1.558 174.818 176.600 -0.373 0.000 0.941 53 E CA -0.313 56.012 56.400 -0.124 0.000 0.784 53 E CB 1.139 30.794 29.700 -0.075 0.000 1.115 53 E HN 0.340 nan 8.360 nan 0.000 0.399 54 F N 2.382 122.345 119.950 0.022 0.000 2.493 54 F HA 0.463 4.795 4.527 -0.326 0.000 0.329 54 F C -0.067 175.736 175.800 0.004 0.000 1.126 54 F CA -0.698 57.309 58.000 0.012 0.000 0.937 54 F CB 1.074 40.079 39.000 0.009 0.000 1.146 54 F HN 0.240 nan 8.300 nan 0.000 0.442 55 I N 5.173 125.821 120.570 0.131 0.000 2.389 55 I HA 0.372 4.346 4.170 -0.327 0.000 0.288 55 I C -0.926 175.241 176.117 0.083 0.000 0.999 55 I CA -0.688 60.661 61.300 0.083 0.000 1.129 55 I CB 1.341 39.364 38.000 0.038 0.000 1.288 55 I HN 0.315 nan 8.210 nan 0.000 0.444 56 I N 6.346 126.958 120.570 0.070 0.000 2.336 56 I HA 0.248 4.222 4.170 -0.327 0.000 0.292 56 I C 0.504 176.641 176.117 0.034 0.000 0.991 56 I CA -0.480 60.852 61.300 0.053 0.000 1.227 56 I CB 0.773 38.794 38.000 0.035 0.000 1.366 56 I HN 0.628 nan 8.210 nan 0.000 0.466 57 N N 5.011 123.730 118.700 0.031 0.000 2.716 57 N HA -0.212 4.332 4.740 -0.327 0.000 0.250 57 N C 1.124 176.645 175.510 0.019 0.000 1.033 57 N CA 1.229 54.292 53.050 0.022 0.000 0.727 57 N CB -0.983 37.515 38.487 0.018 0.000 0.950 57 N HN 1.137 nan 8.380 nan 0.000 0.541 58 G N -0.534 108.279 108.800 0.021 0.000 2.148 58 G HA2 -0.374 3.390 3.960 -0.327 0.000 0.254 58 G HA3 -0.374 3.390 3.960 -0.327 0.000 0.254 58 G C 0.072 174.982 174.900 0.016 0.000 0.981 58 G CA 0.355 45.465 45.100 0.016 0.000 0.670 58 G HN 0.633 nan 8.290 nan 0.000 0.528 59 N N 1.007 119.718 118.700 0.020 0.000 2.739 59 N HA 0.185 4.729 4.740 -0.327 0.000 0.266 59 N C 1.237 176.759 175.510 0.021 0.000 1.168 59 N CA 0.226 53.287 53.050 0.018 0.000 1.055 59 N CB -0.889 37.609 38.487 0.018 0.000 1.393 59 N HN 0.548 nan 8.380 nan 0.000 0.514 60 N N 0.791 119.501 118.700 0.017 0.000 2.520 60 N HA -0.087 4.457 4.740 -0.327 0.000 0.185 60 N C 0.033 175.554 175.510 0.017 0.000 1.068 60 N CA 0.455 53.514 53.050 0.016 0.000 0.911 60 N CB 0.297 38.791 38.487 0.012 0.000 0.961 60 N HN 0.486 nan 8.380 nan 0.000 0.446 61 D N 0.626 121.036 120.400 0.017 0.000 2.347 61 D HA -0.059 4.385 4.640 -0.327 0.000 0.215 61 D C 0.217 176.529 176.300 0.019 0.000 0.976 61 D CA 0.864 54.873 54.000 0.016 0.000 0.884 61 D CB 0.192 40.999 40.800 0.013 0.000 0.915 61 D HN 0.390 nan 8.370 nan 0.000 0.526 62 E N 0.916 121.130 120.200 0.024 0.000 2.373 62 E HA 0.267 4.421 4.350 -0.327 0.000 0.251 62 E C -1.484 175.142 176.600 0.043 0.000 0.923 62 E CA -0.330 56.088 56.400 0.029 0.000 0.798 62 E CB 1.520 31.234 29.700 0.023 0.000 1.303 62 E HN -0.287 nan 8.360 nan 0.000 0.412 63 V N 6.328 126.271 119.914 0.049 0.000 2.320 63 V HA 0.254 4.178 4.120 -0.327 0.000 0.265 63 V C 0.402 176.552 176.094 0.094 0.000 1.048 63 V CA -0.485 61.856 62.300 0.068 0.000 0.865 63 V CB 0.529 32.382 31.823 0.050 0.000 1.043 63 V HN 0.677 nan 8.190 nan 0.000 0.474 64 L N 5.639 126.943 121.223 0.135 0.000 2.417 64 L HA 0.436 4.580 4.340 -0.327 0.000 0.268 64 L C -0.256 176.764 176.870 0.251 0.000 1.158 64 L CA -0.116 54.812 54.840 0.145 0.000 0.819 64 L CB 0.739 42.852 42.059 0.090 0.000 1.112 64 L HN 0.419 nan 8.230 nan 0.000 0.458 65 L N 3.127 124.474 121.223 0.207 0.000 2.356 65 L HA 0.528 4.672 4.340 -0.327 0.000 0.277 65 L C -1.043 176.012 176.870 0.308 0.000 0.996 65 L CA -0.348 54.643 54.840 0.251 0.000 0.822 65 L CB 1.817 43.964 42.059 0.146 0.000 1.256 65 L HN 0.359 nan 8.230 nan 0.000 0.413 66 F N 2.280 122.331 119.950 0.168 0.000 2.588 66 F HA 0.832 5.141 4.527 -0.363 0.000 0.314 66 F C -0.163 175.694 175.800 0.095 0.000 1.134 66 F CA -0.397 57.634 58.000 0.052 0.000 0.961 66 F CB 2.156 41.049 39.000 -0.178 0.000 1.239 66 F HN 0.486 nan 8.300 nan 0.000 0.448 67 G N 4.433 112.902 108.800 -0.552 0.000 2.350 67 G HA2 0.004 3.768 3.960 -0.327 0.000 0.304 67 G HA3 0.004 3.768 3.960 -0.327 0.000 0.304 67 G C -0.494 174.243 174.900 -0.271 0.000 1.421 67 G CA -0.796 44.026 45.100 -0.462 0.000 0.934 67 G HN 0.558 nan 8.290 nan 0.000 0.632 68 N N -0.237 118.356 118.700 -0.178 0.000 2.205 68 N HA -0.088 4.455 4.740 -0.327 0.000 0.186 68 N C 0.662 176.153 175.510 -0.032 0.000 1.015 68 N CA 1.395 54.407 53.050 -0.063 0.000 0.862 68 N CB 0.162 38.641 38.487 -0.013 0.000 0.986 68 N HN 0.505 nan 8.380 nan 0.000 0.429 69 D N 0.545 120.923 120.400 -0.036 0.000 2.395 69 D HA 0.031 4.474 4.640 -0.327 0.000 0.226 69 D C 1.700 177.997 176.300 -0.005 0.000 1.146 69 D CA -0.304 53.689 54.000 -0.012 0.000 0.830 69 D CB 0.043 40.838 40.800 -0.008 0.000 0.958 69 D HN 0.076 nan 8.370 nan 0.000 0.501 70 L N 1.367 122.583 121.223 -0.011 0.000 1.991 70 L HA -0.236 3.908 4.340 -0.327 0.000 0.221 70 L C 1.210 178.093 176.870 0.022 0.000 1.079 70 L CA 2.020 56.868 54.840 0.013 0.000 0.778 70 L CB -0.309 41.762 42.059 0.020 0.000 0.893 70 L HN -0.068 nan 8.230 nan 0.000 0.437 71 D N -0.731 119.679 120.400 0.016 0.000 2.378 71 D HA -0.121 4.323 4.640 -0.327 0.000 0.222 71 D C 1.888 178.199 176.300 0.019 0.000 0.980 71 D CA 0.765 54.776 54.000 0.018 0.000 0.907 71 D CB -0.049 40.759 40.800 0.014 0.000 0.899 71 D HN 0.516 nan 8.370 nan 0.000 0.527 72 K N -0.519 119.892 120.400 0.018 0.000 2.400 72 K HA 0.033 4.157 4.320 -0.327 0.000 0.194 72 K C 1.543 178.158 176.600 0.026 0.000 1.033 72 K CA 0.433 56.732 56.287 0.020 0.000 1.021 72 K CB 0.537 33.047 32.500 0.015 0.000 0.808 72 K HN -0.083 nan 8.250 nan 0.000 0.505 73 T N -0.433 114.137 114.554 0.027 0.000 2.975 73 T HA 0.051 4.205 4.350 -0.327 0.000 0.257 73 T C -0.127 174.597 174.700 0.040 0.000 1.003 73 T CA 0.302 62.422 62.100 0.034 0.000 0.932 73 T CB 0.535 69.421 68.868 0.029 0.000 1.087 73 T HN 0.112 nan 8.240 nan 0.000 0.512 74 T N -0.499 114.077 114.554 0.036 0.000 2.792 74 T HA 0.391 4.545 4.350 -0.327 0.000 0.303 74 T C -0.653 174.065 174.700 0.030 0.000 1.310 74 T CA -0.644 61.477 62.100 0.036 0.000 1.007 74 T CB 1.367 70.260 68.868 0.042 0.000 1.335 74 T HN -0.110 nan 8.240 nan 0.000 0.504 75 N N 0.261 118.977 118.700 0.026 0.000 2.197 75 N HA 0.062 4.606 4.740 -0.327 0.000 0.201 75 N C 1.559 177.082 175.510 0.020 0.000 1.148 75 N CA 0.738 53.801 53.050 0.020 0.000 0.883 75 N CB 0.530 39.027 38.487 0.016 0.000 1.012 75 N HN 0.803 nan 8.380 nan 0.000 0.507 76 T N -1.929 112.641 114.554 0.025 0.000 3.118 76 T HA 0.060 4.214 4.350 -0.327 0.000 0.260 76 T C 1.192 175.908 174.700 0.027 0.000 1.139 76 T CA -0.222 61.893 62.100 0.025 0.000 1.085 76 T CB -0.349 68.537 68.868 0.029 0.000 0.934 76 T HN 0.042 nan 8.240 nan 0.000 0.518 77 G N 1.283 110.101 108.800 0.029 0.000 2.265 77 G HA2 0.340 4.104 3.960 -0.327 0.000 0.240 77 G HA3 0.340 4.104 3.960 -0.327 0.000 0.240 77 G C -0.565 174.348 174.900 0.021 0.000 1.270 77 G CA -0.429 44.690 45.100 0.032 0.000 0.901 77 G HN 0.637 nan 8.290 nan 0.000 0.507 78 K N 1.727 122.141 120.400 0.023 0.000 2.527 78 K HA 0.238 4.362 4.320 -0.327 0.000 0.260 78 K C -1.256 175.351 176.600 0.012 0.000 0.937 78 K CA -0.909 55.386 56.287 0.012 0.000 0.826 78 K CB 1.896 34.402 32.500 0.009 0.000 1.359 78 K HN 0.381 nan 8.250 nan 0.000 0.434 79 D N 2.139 122.540 120.400 0.001 0.000 2.414 79 D HA 0.045 4.489 4.640 -0.327 0.000 0.242 79 D C -0.076 176.228 176.300 0.006 0.000 1.129 79 D CA 0.401 54.400 54.000 -0.002 0.000 0.885 79 D CB 1.327 42.117 40.800 -0.017 0.000 1.198 79 D HN 0.597 nan 8.370 nan 0.000 0.437 80 T N -1.680 112.887 114.554 0.021 0.000 2.899 80 T HA 0.562 4.716 4.350 -0.327 0.000 0.284 80 T C 0.367 175.078 174.700 0.017 0.000 1.004 80 T CA -1.072 61.045 62.100 0.029 0.000 1.043 80 T CB 1.138 70.044 68.868 0.063 0.000 1.013 80 T HN 0.374 nan 8.240 nan 0.000 0.518 81 A N 1.674 124.495 122.820 0.002 0.000 2.565 81 A HA 0.423 4.547 4.320 -0.327 0.000 0.237 81 A C 1.205 178.718 177.584 -0.119 0.000 1.053 81 A CA 0.015 52.014 52.037 -0.063 0.000 0.755 81 A CB -0.312 18.634 19.000 -0.089 0.000 0.980 81 A HN 1.406 nan 8.150 nan 0.000 0.506 82 S N 0.157 115.767 115.700 -0.150 0.000 2.787 82 S HA 0.160 4.434 4.470 -0.327 0.000 0.255 82 S C 0.614 175.080 174.600 -0.223 0.000 1.051 82 S CA 0.353 58.441 58.200 -0.188 0.000 1.124 82 S CB -0.785 62.362 63.200 -0.088 0.000 1.104 82 S HN 1.132 nan 8.310 nan 0.000 0.623 83 T N 2.200 116.626 114.554 -0.212 0.000 2.748 83 T HA 0.178 4.332 4.350 -0.327 0.000 0.304 83 T C 1.327 175.877 174.700 -0.251 0.000 1.041 83 T CA -0.007 61.986 62.100 -0.180 0.000 1.033 83 T CB 0.196 68.984 68.868 -0.133 0.000 0.995 83 T HN 0.322 nan 8.240 nan 0.000 0.536 84 N N 0.807 119.411 118.700 -0.159 0.000 2.519 84 N HA -0.155 4.389 4.740 -0.327 0.000 0.186 84 N C 0.445 175.888 175.510 -0.111 0.000 1.062 84 N CA 1.357 54.336 53.050 -0.118 0.000 0.910 84 N CB -0.584 37.877 38.487 -0.043 0.000 0.958 84 N HN 0.889 nan 8.380 nan 0.000 0.445 85 D N -0.401 119.904 120.400 -0.159 0.000 2.424 85 D HA 0.053 4.497 4.640 -0.327 0.000 0.220 85 D C 1.633 177.779 176.300 -0.257 0.000 1.150 85 D CA -0.553 53.377 54.000 -0.117 0.000 0.831 85 D CB -0.027 40.733 40.800 -0.066 0.000 0.981 85 D HN 0.351 nan 8.370 nan 0.000 0.500 86 R N 0.253 120.427 120.500 -0.544 0.000 2.200 86 R HA -0.223 3.921 4.340 -0.327 0.000 0.234 86 R C 0.818 176.695 176.300 -0.705 0.000 1.127 86 R CA 0.986 56.667 56.100 -0.697 0.000 0.989 86 R CB -1.128 28.515 30.300 -1.095 0.000 0.869 86 R HN 0.268 nan 8.270 nan 0.000 0.459 87 Y N 1.499 121.561 120.300 -0.398 0.000 2.403 87 Y HA -0.113 4.235 4.550 -0.336 0.000 0.291 87 Y C 1.351 177.241 175.900 -0.018 0.000 1.143 87 Y CA 1.052 59.041 58.100 -0.185 0.000 1.257 87 Y CB 0.020 38.380 38.460 -0.166 0.000 0.984 87 Y HN 0.145 nan 8.280 nan 0.000 0.550 88 D N -0.430 119.996 120.400 0.043 0.000 2.369 88 D HA 0.118 4.562 4.640 -0.327 0.000 0.211 88 D C 0.061 176.370 176.300 0.015 0.000 1.077 88 D CA 0.383 54.409 54.000 0.044 0.000 0.842 88 D CB 0.567 41.384 40.800 0.029 0.000 0.947 88 D HN 0.139 nan 8.370 nan 0.000 0.509 89 I N 1.476 122.042 120.570 -0.006 0.000 2.353 89 I HA 0.072 4.045 4.170 -0.327 0.000 0.293 89 I C 1.642 177.772 176.117 0.022 0.000 0.992 89 I CA -0.465 60.831 61.300 -0.007 0.000 1.268 89 I CB 1.914 39.889 38.000 -0.041 0.000 1.387 89 I HN -0.225 nan 8.210 nan 0.000 0.478 90 K N 4.473 124.877 120.400 0.006 0.000 2.059 90 K HA -0.244 3.880 4.320 -0.327 0.000 0.212 90 K C 2.008 178.598 176.600 -0.017 0.000 1.050 90 K CA 2.398 58.682 56.287 -0.004 0.000 0.927 90 K CB -0.201 32.294 32.500 -0.009 0.000 0.714 90 K HN 0.594 nan 8.250 nan 0.000 0.447 91 S N -0.857 114.837 115.700 -0.009 0.000 2.380 91 S HA -0.233 4.041 4.470 -0.327 0.000 0.229 91 S C 1.746 176.331 174.600 -0.026 0.000 1.050 91 S CA 1.756 59.946 58.200 -0.015 0.000 1.100 91 S CB -0.647 62.554 63.200 0.003 0.000 0.984 91 S HN 0.496 nan 8.310 nan 0.000 0.434 92 F N 1.575 121.433 119.950 -0.154 0.000 2.163 92 F HA 0.059 4.389 4.527 -0.327 0.000 0.297 92 F C 2.195 177.869 175.800 -0.210 0.000 1.094 92 F CA 1.416 59.289 58.000 -0.211 0.000 1.290 92 F CB -0.203 38.622 39.000 -0.292 0.000 1.017 92 F HN 0.122 nan 8.300 nan 0.000 0.483 93 K N 0.063 120.405 120.400 -0.096 0.000 2.103 93 K HA -0.190 3.934 4.320 -0.327 0.000 0.207 93 K C 1.611 178.064 176.600 -0.245 0.000 1.048 93 K CA 1.709 57.899 56.287 -0.161 0.000 0.930 93 K CB -0.327 32.156 32.500 -0.027 0.000 0.716 93 K HN 0.279 nan 8.250 nan 0.000 0.444 94 D N 0.955 121.229 120.400 -0.209 0.000 2.144 94 D HA -0.132 4.312 4.640 -0.327 0.000 0.200 94 D C 1.836 177.912 176.300 -0.374 0.000 0.978 94 D CA 0.626 54.489 54.000 -0.228 0.000 0.833 94 D CB -0.204 40.499 40.800 -0.161 0.000 0.961 94 D HN 0.015 nan 8.370 nan 0.000 0.470 95 L N 0.687 121.649 121.223 -0.436 0.000 2.042 95 L HA -0.164 3.980 4.340 -0.327 0.000 0.210 95 L C 2.190 178.739 176.870 -0.534 0.000 1.076 95 L CA 1.370 55.871 54.840 -0.565 0.000 0.749 95 L CB -0.460 41.337 42.059 -0.437 0.000 0.893 95 L HN -0.127 nan 8.230 nan 0.000 0.432 96 V N -0.081 119.465 119.914 -0.614 0.000 2.287 96 V HA -0.254 3.669 4.120 -0.327 0.000 0.248 96 V C 2.682 178.657 176.094 -0.197 0.000 1.053 96 V CA 1.920 63.958 62.300 -0.437 0.000 1.027 96 V CB -0.732 30.737 31.823 -0.590 0.000 0.646 96 V HN 0.478 nan 8.190 nan 0.000 0.447 97 E N -0.414 119.642 120.200 -0.240 0.000 2.051 97 E HA -0.219 3.935 4.350 -0.327 0.000 0.192 97 E C 2.297 178.754 176.600 -0.238 0.000 0.991 97 E CA 1.808 58.110 56.400 -0.163 0.000 0.799 97 E CB -0.762 28.859 29.700 -0.133 0.000 0.748 97 E HN 0.645 nan 8.360 nan 0.000 0.449 98 C N 0.748 119.730 119.300 -0.530 0.000 2.425 98 C HA -0.031 4.233 4.460 -0.327 0.000 0.277 98 C C 3.006 177.651 174.990 -0.575 0.000 1.280 98 C CA 0.738 59.140 59.018 -1.027 0.000 1.744 98 C CB -0.885 25.908 27.740 -1.579 0.000 1.989 98 C HN 0.361 nan 8.230 nan 0.000 0.491 99 S N 0.960 116.454 115.700 -0.344 0.000 2.368 99 S HA -0.035 4.239 4.470 -0.327 0.000 0.224 99 S C 1.679 176.406 174.600 0.211 0.000 1.029 99 S CA 1.187 59.443 58.200 0.094 0.000 0.988 99 S CB -0.298 63.090 63.200 0.313 0.000 0.838 99 S HN 0.570 nan 8.310 nan 0.000 0.462 100 I N 1.476 122.130 120.570 0.140 0.000 2.226 100 I HA -0.143 3.831 4.170 -0.327 0.000 0.245 100 I C 2.676 178.887 176.117 0.157 0.000 1.100 100 I CA 1.156 62.548 61.300 0.154 0.000 1.374 100 I CB -0.806 37.257 38.000 0.105 0.000 1.057 100 I HN 0.376 nan 8.210 nan 0.000 0.413 101 G N 0.805 109.697 108.800 0.155 0.000 2.440 101 G HA2 -0.210 3.554 3.960 -0.327 0.000 0.218 101 G HA3 -0.210 3.554 3.960 -0.327 0.000 0.218 101 G C 1.733 176.820 174.900 0.312 0.000 1.154 101 G CA 0.411 45.673 45.100 0.271 0.000 0.767 101 G HN 0.258 nan 8.290 nan 0.000 0.552 102 L N -0.144 121.282 121.223 0.338 0.000 2.046 102 L HA 0.002 4.146 4.340 -0.327 0.000 0.208 102 L C 2.916 179.903 176.870 0.196 0.000 1.077 102 L CA 0.699 55.680 54.840 0.236 0.000 0.747 102 L CB -0.236 41.822 42.059 -0.001 0.000 0.896 102 L HN 0.237 nan 8.230 nan 0.000 0.432 103 L N -0.925 120.449 121.223 0.252 0.000 2.093 103 L HA -0.149 3.995 4.340 -0.327 0.000 0.208 103 L C 2.822 179.745 176.870 0.090 0.000 1.085 103 L CA 0.993 55.955 54.840 0.203 0.000 0.755 103 L CB -0.733 41.456 42.059 0.216 0.000 0.904 103 L HN 0.222 nan 8.230 nan 0.000 0.435 104 A N -0.117 122.758 122.820 0.092 0.000 1.933 104 A HA -0.223 3.901 4.320 -0.327 0.000 0.218 104 A C 2.436 180.024 177.584 0.008 0.000 1.175 104 A CA 1.296 53.357 52.037 0.039 0.000 0.628 104 A CB -0.565 18.476 19.000 0.067 0.000 0.814 104 A HN 0.253 nan 8.150 nan 0.000 0.444 105 R N -0.126 120.394 120.500 0.034 0.000 2.193 105 R HA -0.097 4.047 4.340 -0.327 0.000 0.229 105 R C 0.705 176.992 176.300 -0.021 0.000 1.110 105 R CA 1.150 57.251 56.100 0.001 0.000 0.988 105 R CB -0.152 30.148 30.300 0.000 0.000 0.871 105 R HN 0.450 nan 8.270 nan 0.000 0.458 106 E N 0.214 120.400 120.200 -0.023 0.000 2.502 106 E HA 0.026 4.180 4.350 -0.327 0.000 0.194 106 E C -0.143 176.384 176.600 -0.123 0.000 1.062 106 E CA 0.160 56.529 56.400 -0.051 0.000 0.867 106 E CB 0.365 30.049 29.700 -0.027 0.000 0.888 106 E HN 0.016 nan 8.360 nan 0.000 0.510 107 V N 2.569 122.388 119.914 -0.159 0.000 2.370 107 V HA 0.101 4.025 4.120 -0.327 0.000 0.283 107 V C -1.604 174.426 176.094 -0.106 0.000 1.023 107 V CA -1.398 60.754 62.300 -0.247 0.000 0.857 107 V CB 1.730 33.326 31.823 -0.380 0.000 0.985 107 V HN -0.063 nan 8.190 nan 0.000 0.443 108 P HA -0.102 nan 4.420 nan 0.000 0.215 108 P C 0.238 177.539 177.300 0.001 0.000 1.153 108 P CA 0.825 63.913 63.100 -0.020 0.000 0.853 108 P CB 0.246 31.945 31.700 -0.003 0.000 0.788 109 E N -0.251 119.965 120.200 0.025 0.000 2.422 109 E HA -0.014 4.140 4.350 -0.327 0.000 0.260 109 E C 1.370 177.989 176.600 0.033 0.000 1.108 109 E CA 0.162 56.587 56.400 0.042 0.000 0.943 109 E CB 0.079 29.828 29.700 0.082 0.000 0.961 109 E HN 0.199 nan 8.360 nan 0.000 0.443 110 E N 0.331 120.550 120.200 0.031 0.000 2.047 110 E HA -0.076 4.078 4.350 -0.327 0.000 0.191 110 E C 0.065 176.687 176.600 0.037 0.000 0.987 110 E CA 0.837 57.252 56.400 0.026 0.000 0.799 110 E CB 0.242 29.954 29.700 0.021 0.000 0.752 110 E HN 0.196 nan 8.360 nan 0.000 0.449 111 V N 2.473 122.415 119.914 0.048 0.000 2.385 111 V HA 0.094 4.018 4.120 -0.327 0.000 0.269 111 V C -0.070 176.077 176.094 0.088 0.000 1.043 111 V CA -0.226 62.108 62.300 0.056 0.000 0.906 111 V CB 1.472 33.323 31.823 0.047 0.000 0.995 111 V HN -0.101 nan 8.190 nan 0.000 0.467 112 V N 5.528 125.496 119.914 0.091 0.000 2.294 112 V HA 0.337 4.261 4.120 -0.327 0.000 0.272 112 V C 0.081 176.260 176.094 0.141 0.000 1.027 112 V CA -0.724 61.660 62.300 0.139 0.000 0.823 112 V CB 0.819 32.695 31.823 0.089 0.000 1.030 112 V HN 0.921 nan 8.190 nan 0.000 0.457 113 N N 3.215 122.012 118.700 0.162 0.000 2.455 113 N HA 0.705 5.248 4.740 -0.327 0.000 0.280 113 N C -0.507 175.085 175.510 0.135 0.000 1.055 113 N CA -0.453 52.659 53.050 0.103 0.000 0.961 113 N CB 2.268 40.783 38.487 0.047 0.000 1.121 113 N HN 0.624 nan 8.380 nan 0.000 0.476 114 V N -1.149 118.825 119.914 0.099 0.000 3.206 114 V HA 0.795 4.719 4.120 -0.327 0.000 0.305 114 V C -0.615 175.513 176.094 0.057 0.000 1.257 114 V CA -1.005 61.358 62.300 0.105 0.000 1.057 114 V CB 1.506 33.403 31.823 0.123 0.000 1.075 114 V HN 0.352 nan 8.190 nan 0.000 0.443 115 V N -0.488 119.458 119.914 0.053 0.000 2.769 115 V HA 0.762 4.686 4.120 -0.327 0.000 0.312 115 V C -0.476 175.638 176.094 0.032 0.000 1.061 115 V CA -0.720 61.596 62.300 0.027 0.000 0.931 115 V CB 1.619 33.451 31.823 0.016 0.000 1.010 115 V HN 0.875 nan 8.190 nan 0.000 0.433 116 I N 3.077 123.651 120.570 0.008 0.000 2.389 116 I HA 0.756 4.730 4.170 -0.327 0.000 0.288 116 I C 0.253 176.354 176.117 -0.028 0.000 0.999 116 I CA -0.712 60.591 61.300 0.005 0.000 1.129 116 I CB 1.838 39.834 38.000 -0.006 0.000 1.288 116 I HN 0.911 nan 8.210 nan 0.000 0.444 117 A N 4.640 127.456 122.820 -0.006 0.000 2.303 117 A HA 0.814 4.937 4.320 -0.327 0.000 0.320 117 A C -0.316 177.205 177.584 -0.106 0.000 1.192 117 A CA -0.353 51.660 52.037 -0.040 0.000 0.821 117 A CB 1.513 20.541 19.000 0.046 0.000 1.188 117 A HN 0.671 nan 8.150 nan 0.000 0.492 118 T N 0.674 115.026 114.554 -0.336 0.000 2.681 118 T HA 0.799 4.953 4.350 -0.327 0.000 0.296 118 T C -0.002 174.144 174.700 -0.924 0.000 1.157 118 T CA 0.222 62.010 62.100 -0.521 0.000 1.025 118 T CB 1.555 70.391 68.868 -0.052 0.000 1.441 118 T HN 1.533 nan 8.240 nan 0.000 0.504 122 S N 0.359 116.106 115.700 0.080 0.000 2.383 122 S HA -0.192 4.082 4.470 -0.327 0.000 0.229 122 S C 1.378 176.001 174.600 0.039 0.000 1.030 122 S CA 1.733 59.974 58.200 0.068 0.000 1.002 122 S CB -0.589 62.648 63.200 0.062 0.000 0.829 122 S HN 0.799 nan 8.310 nan 0.000 0.467 123 N N 1.181 119.898 118.700 0.029 0.000 2.550 123 N HA -0.114 4.430 4.740 -0.327 0.000 0.186 123 N C 1.049 176.568 175.510 0.015 0.000 1.110 123 N CA 0.778 53.838 53.050 0.016 0.000 0.912 123 N CB -0.138 38.355 38.487 0.010 0.000 0.968 123 N HN 0.601 nan 8.380 nan 0.000 0.448 124 E N 0.061 120.275 120.200 0.023 0.000 2.511 124 E HA 0.085 4.239 4.350 -0.327 0.000 0.209 124 E C 0.207 176.809 176.600 0.003 0.000 0.986 124 E CA -0.448 55.959 56.400 0.011 0.000 0.974 124 E CB 0.109 29.821 29.700 0.021 0.000 1.030 124 E HN 0.190 nan 8.360 nan 0.000 0.490 125 I N 2.112 122.695 120.570 0.022 0.000 2.737 125 I HA 0.120 4.094 4.170 -0.327 0.000 0.293 125 I C 0.658 176.781 176.117 0.011 0.000 1.056 125 I CA 0.565 61.880 61.300 0.025 0.000 2.394 125 I CB -0.626 37.403 38.000 0.049 0.000 1.586 125 I HN 0.274 nan 8.210 nan 0.000 1.074 126 G N 1.764 110.562 108.800 -0.004 0.000 3.859 126 G HA2 -0.139 3.625 3.960 -0.327 0.000 0.220 126 G HA3 -0.139 3.625 3.960 -0.327 0.000 0.220 126 G C 0.486 175.377 174.900 -0.015 0.000 0.892 126 G CA 0.088 45.184 45.100 -0.008 0.000 0.858 126 G HN 0.603 nan 8.290 nan 0.000 0.625 127 T N -0.698 113.843 114.554 -0.020 0.000 2.833 127 T HA 0.382 4.536 4.350 -0.327 0.000 0.312 127 T C 1.512 176.191 174.700 -0.035 0.000 1.085 127 T CA 0.883 62.969 62.100 -0.024 0.000 0.955 127 T CB 0.863 69.718 68.868 -0.021 0.000 1.353 127 T HN 0.097 nan 8.240 nan 0.000 0.544 128 D N -0.535 119.845 120.400 -0.033 0.000 2.312 128 D HA -0.055 4.389 4.640 -0.327 0.000 0.211 128 D C 1.548 177.808 176.300 -0.067 0.000 0.964 128 D CA 0.495 54.473 54.000 -0.037 0.000 0.877 128 D CB -0.149 40.638 40.800 -0.022 0.000 0.924 128 D HN 0.262 nan 8.370 nan 0.000 0.515 129 K N 0.944 121.287 120.400 -0.095 0.000 2.057 129 K HA -0.123 4.000 4.320 -0.327 0.000 0.206 129 K C 2.232 178.640 176.600 -0.320 0.000 1.050 129 K CA 0.972 57.126 56.287 -0.221 0.000 0.935 129 K CB -0.670 31.722 32.500 -0.179 0.000 0.715 129 K HN 0.292 nan 8.250 nan 0.000 0.439 130 Q N -0.198 119.500 119.800 -0.171 0.000 2.135 130 Q HA -0.143 4.001 4.340 -0.327 0.000 0.204 130 Q C 1.820 177.775 176.000 -0.074 0.000 0.981 130 Q CA 1.707 57.451 55.803 -0.098 0.000 0.856 130 Q CB -0.122 28.589 28.738 -0.045 0.000 0.902 130 Q HN 0.301 nan 8.270 nan 0.000 0.425 131 A N 0.975 123.754 122.820 -0.068 0.000 1.877 131 A HA -0.191 3.932 4.320 -0.327 0.000 0.216 131 A C 1.940 179.505 177.584 -0.032 0.000 1.186 131 A CA 1.661 53.672 52.037 -0.043 0.000 0.620 131 A CB -0.345 18.636 19.000 -0.032 0.000 0.822 131 A HN 0.327 nan 8.150 nan 0.000 0.443 132 K N -1.517 118.855 120.400 -0.048 0.000 2.155 132 K HA 0.002 4.126 4.320 -0.327 0.000 0.203 132 K C 1.820 178.461 176.600 0.067 0.000 1.052 132 K CA 1.207 57.494 56.287 -0.000 0.000 0.948 132 K CB -0.255 32.249 32.500 0.007 0.000 0.728 132 K HN 0.632 nan 8.250 nan 0.000 0.448 133 F N 2.225 122.012 119.950 -0.271 0.000 2.128 133 F HA -0.223 4.095 4.527 -0.348 0.000 0.295 133 F C 2.429 178.190 175.800 -0.064 0.000 1.100 133 F CA 1.235 59.121 58.000 -0.190 0.000 1.260 133 F CB 0.181 38.924 39.000 -0.428 0.000 1.009 133 F HN 0.023 nan 8.300 nan 0.000 0.476 134 E N 1.026 121.199 120.200 -0.044 0.000 2.153 134 E HA -0.240 3.913 4.350 -0.327 0.000 0.194 134 E C 1.753 178.316 176.600 -0.062 0.000 0.988 134 E CA 1.553 57.871 56.400 -0.136 0.000 0.811 134 E CB -0.567 29.071 29.700 -0.104 0.000 0.746 134 E HN 0.311 nan 8.360 nan 0.000 0.466 135 K N -0.076 120.321 120.400 -0.004 0.000 2.155 135 K HA 0.035 4.159 4.320 -0.327 0.000 0.203 135 K C 2.109 178.727 176.600 0.030 0.000 1.052 135 K CA 1.112 57.405 56.287 0.011 0.000 0.948 135 K CB -0.101 32.412 32.500 0.022 0.000 0.728 135 K HN 0.220 nan 8.250 nan 0.000 0.448 136 L N 0.659 121.929 121.223 0.080 0.000 2.056 136 L HA -0.170 3.974 4.340 -0.327 0.000 0.207 136 L C 2.179 179.066 176.870 0.029 0.000 1.078 136 L CA 1.043 55.940 54.840 0.094 0.000 0.749 136 L CB -0.291 41.903 42.059 0.226 0.000 0.901 136 L HN 0.166 nan 8.230 nan 0.000 0.433 137 L N -0.928 120.279 121.223 -0.027 0.000 2.072 137 L HA -0.097 4.046 4.340 -0.327 0.000 0.205 137 L C 1.182 178.024 176.870 -0.047 0.000 1.079 137 L CA 0.527 55.323 54.840 -0.074 0.000 0.752 137 L CB -0.397 41.535 42.059 -0.211 0.000 0.906 137 L HN 0.227 nan 8.230 nan 0.000 0.436 138 N N 1.996 120.667 118.700 -0.049 0.000 2.739 138 N HA 0.089 4.632 4.740 -0.327 0.000 0.266 138 N C -0.882 174.620 175.510 -0.012 0.000 1.168 138 N CA 0.271 53.302 53.050 -0.031 0.000 1.055 138 N CB -0.180 38.284 38.487 -0.038 0.000 1.393 138 N HN 0.384 nan 8.380 nan 0.000 0.514 139 K N -0.975 119.423 120.400 -0.003 0.000 2.625 139 K HA 0.343 4.467 4.320 -0.327 0.000 0.284 139 K C -1.161 175.445 176.600 0.011 0.000 0.984 139 K CA -0.859 55.431 56.287 0.004 0.000 0.865 139 K CB 0.314 32.818 32.500 0.006 0.000 1.468 139 K HN -0.128 nan 8.250 nan 0.000 0.407 140 S N 0.879 116.587 115.700 0.013 0.000 2.632 140 S HA 0.559 4.833 4.470 -0.327 0.000 0.271 140 S C -0.724 173.888 174.600 0.020 0.000 1.260 140 S CA -0.808 57.403 58.200 0.019 0.000 1.010 140 S CB 0.493 63.703 63.200 0.018 0.000 0.965 140 S HN 0.674 nan 8.310 nan 0.000 0.534 141 R N 1.010 121.526 120.500 0.026 0.000 2.664 141 R HA 0.405 4.549 4.340 -0.327 0.000 0.266 141 R C -2.289 174.030 176.300 0.033 0.000 1.046 141 R CA -0.889 55.227 56.100 0.026 0.000 0.885 141 R CB 0.422 30.738 30.300 0.025 0.000 1.254 141 R HN 0.515 nan 8.270 nan 0.000 0.465 142 L N 2.445 123.687 121.223 0.031 0.000 2.272 142 L HA 0.600 4.744 4.340 -0.327 0.000 0.289 142 L C -0.993 175.904 176.870 0.044 0.000 1.032 142 L CA -0.426 54.434 54.840 0.034 0.000 0.810 142 L CB 0.823 42.897 42.059 0.026 0.000 1.205 142 L HN 0.662 nan 8.230 nan 0.000 0.422 143 I N 4.496 125.098 120.570 0.054 0.000 2.498 143 I HA 0.391 4.365 4.170 -0.327 0.000 0.290 143 I C -0.578 175.572 176.117 0.054 0.000 1.032 143 I CA -0.592 60.756 61.300 0.080 0.000 1.073 143 I CB 2.107 40.183 38.000 0.127 0.000 1.251 143 I HN 0.584 nan 8.210 nan 0.000 0.426 144 E N 6.567 126.790 120.200 0.039 0.000 2.113 144 E HA 0.497 4.650 4.350 -0.327 0.000 0.273 144 E C -1.426 175.120 176.600 -0.090 0.000 0.924 144 E CA -0.775 55.615 56.400 -0.016 0.000 0.764 144 E CB 1.339 31.031 29.700 -0.014 0.000 1.104 144 E HN 0.389 nan 8.360 nan 0.000 0.406 145 I N 4.442 124.919 120.570 -0.155 0.000 2.330 145 I HA 0.129 4.103 4.170 -0.327 0.000 0.289 145 I C -0.279 175.671 176.117 -0.278 0.000 1.001 145 I CA -0.365 60.713 61.300 -0.370 0.000 1.193 145 I CB 1.500 39.307 38.000 -0.322 0.000 1.345 145 I HN 0.515 nan 8.210 nan 0.000 0.461 146 D N 5.724 125.937 120.400 -0.313 0.000 2.686 146 D HA -0.211 4.233 4.640 -0.327 0.000 0.235 146 D C 1.296 177.523 176.300 -0.122 0.000 1.160 146 D CA 1.583 55.469 54.000 -0.191 0.000 0.645 146 D CB -0.906 39.790 40.800 -0.173 0.000 1.039 146 D HN 1.154 nan 8.370 nan 0.000 0.423 147 G N -1.119 107.618 108.800 -0.105 0.000 2.212 147 G HA2 -0.315 3.449 3.960 -0.327 0.000 0.266 147 G HA3 -0.315 3.449 3.960 -0.327 0.000 0.266 147 G C 0.307 175.174 174.900 -0.055 0.000 0.978 147 G CA 0.300 45.361 45.100 -0.066 0.000 0.632 147 G HN 0.484 nan 8.290 nan 0.000 0.537 148 I N 1.816 122.346 120.570 -0.067 0.000 2.304 148 I HA 0.604 4.578 4.170 -0.327 0.000 0.291 148 I C 0.935 177.031 176.117 -0.034 0.000 1.018 148 I CA -0.913 60.359 61.300 -0.047 0.000 1.260 148 I CB 0.638 38.608 38.000 -0.050 0.000 1.390 148 I HN 0.331 nan 8.210 nan 0.000 0.475 149 A N 8.178 130.987 122.820 -0.018 0.000 2.409 149 A HA 0.453 4.577 4.320 -0.327 0.000 0.267 149 A C 0.130 177.717 177.584 0.005 0.000 1.127 149 A CA -0.288 51.747 52.037 -0.004 0.000 0.795 149 A CB 0.231 19.231 19.000 0.001 0.000 1.061 149 A HN 0.545 nan 8.150 nan 0.000 0.502 150 K N 2.027 122.437 120.400 0.016 0.000 2.397 150 K HA 0.451 4.575 4.320 -0.327 0.000 0.253 150 K C -0.879 175.741 176.600 0.033 0.000 0.932 150 K CA -0.331 55.971 56.287 0.024 0.000 0.795 150 K CB 1.973 34.491 32.500 0.030 0.000 1.159 150 K HN 0.603 nan 8.250 nan 0.000 0.424 151 T N 3.522 118.096 114.554 0.034 0.000 2.744 151 T HA 0.496 4.650 4.350 -0.327 0.000 0.291 151 T C 0.306 175.032 174.700 0.044 0.000 0.957 151 T CA -0.389 61.732 62.100 0.035 0.000 1.002 151 T CB 0.183 69.070 68.868 0.031 0.000 0.919 151 T HN 0.282 nan 8.240 nan 0.000 0.468 152 I N 4.316 124.914 120.570 0.045 0.000 2.355 152 I HA 0.328 4.302 4.170 -0.327 0.000 0.288 152 I C -0.007 176.137 176.117 0.045 0.000 0.999 152 I CA -0.582 60.749 61.300 0.053 0.000 1.163 152 I CB 1.218 39.253 38.000 0.058 0.000 1.316 152 I HN 0.542 nan 8.210 nan 0.000 0.454 153 N N 4.953 123.682 118.700 0.048 0.000 2.400 153 N HA 0.529 5.073 4.740 -0.327 0.000 0.288 153 N C -1.148 174.384 175.510 0.037 0.000 1.024 153 N CA -0.661 52.410 53.050 0.036 0.000 0.894 153 N CB 2.359 40.865 38.487 0.032 0.000 1.173 153 N HN 0.179 nan 8.380 nan 0.000 0.487 154 V N 3.273 123.202 119.914 0.025 0.000 2.350 154 V HA 0.195 4.119 4.120 -0.327 0.000 0.276 154 V C 0.719 176.819 176.094 0.010 0.000 1.028 154 V CA -0.457 61.855 62.300 0.020 0.000 0.860 154 V CB 1.342 33.171 31.823 0.009 0.000 0.990 154 V HN 0.682 nan 8.190 nan 0.000 0.453 155 K N 3.065 123.471 120.400 0.010 0.000 2.379 155 K HA 0.356 4.479 4.320 -0.327 0.000 0.194 155 K C 0.691 177.287 176.600 -0.005 0.000 1.031 155 K CA 0.459 56.747 56.287 0.002 0.000 1.037 155 K CB 0.949 33.450 32.500 0.002 0.000 0.824 155 K HN 0.833 nan 8.250 nan 0.000 0.516 156 G N -0.266 108.529 108.800 -0.008 0.000 2.519 156 G HA2 0.409 4.173 3.960 -0.327 0.000 0.292 156 G HA3 0.409 4.173 3.960 -0.327 0.000 0.292 156 G C -1.787 173.095 174.900 -0.029 0.000 1.507 156 G CA -0.603 44.486 45.100 -0.018 0.000 0.806 156 G HN -0.153 nan 8.290 nan 0.000 0.523 157 V N 0.558 120.444 119.914 -0.046 0.000 2.760 157 V HA 0.779 4.703 4.120 -0.327 0.000 0.309 157 V C -0.691 175.356 176.094 -0.080 0.000 1.077 157 V CA -0.942 61.313 62.300 -0.076 0.000 0.910 157 V CB 2.088 33.844 31.823 -0.111 0.000 1.008 157 V HN 0.903 nan 8.190 nan 0.000 0.424 158 K N 4.617 124.962 120.400 -0.091 0.000 2.507 158 K HA 0.716 4.840 4.320 -0.327 0.000 0.252 158 K C -1.600 174.921 176.600 -0.132 0.000 0.943 158 K CA -0.235 56.001 56.287 -0.084 0.000 0.808 158 K CB 1.279 33.750 32.500 -0.049 0.000 1.142 158 K HN 0.620 nan 8.250 nan 0.000 0.426 159 I N 5.399 125.896 120.570 -0.122 0.000 2.406 159 I HA 0.492 4.466 4.170 -0.327 0.000 0.290 159 I C -0.203 175.867 176.117 -0.078 0.000 0.999 159 I CA -1.148 60.068 61.300 -0.140 0.000 1.124 159 I CB 1.768 39.701 38.000 -0.111 0.000 1.289 159 I HN 0.469 nan 8.210 nan 0.000 0.441 160 V N 2.469 122.325 119.914 -0.096 0.000 3.164 160 V HA 0.885 4.809 4.120 -0.327 0.000 0.313 160 V C 0.146 176.279 176.094 0.065 0.000 1.188 160 V CA -1.037 61.269 62.300 0.010 0.000 1.058 160 V CB 1.584 33.442 31.823 0.057 0.000 1.110 160 V HN 0.745 nan 8.190 nan 0.000 0.453 161 A N 0.325 123.223 122.820 0.129 0.000 2.440 161 A HA 0.328 4.452 4.320 -0.327 0.000 0.251 161 A C 1.048 178.764 177.584 0.220 0.000 1.089 161 A CA 0.138 52.275 52.037 0.167 0.000 0.779 161 A CB 0.078 19.198 19.000 0.200 0.000 1.022 161 A HN 0.970 nan 8.150 nan 0.000 0.492 162 Q N 1.238 121.175 119.800 0.228 0.000 2.077 162 Q HA -0.129 4.015 4.340 -0.327 0.000 0.206 162 Q C -1.149 174.970 176.000 0.199 0.000 0.989 162 Q CA 1.237 57.211 55.803 0.284 0.000 0.853 162 Q CB -1.731 27.144 28.738 0.229 0.000 0.907 162 Q HN 0.618 nan 8.270 nan 0.000 0.418 166 T N 2.232 116.660 114.554 -0.210 0.000 2.674 166 T HA -0.006 4.148 4.350 -0.327 0.000 0.265 166 T C 2.456 177.013 174.700 -0.238 0.000 1.039 166 T CA 1.424 63.406 62.100 -0.196 0.000 1.150 166 T CB -0.285 68.508 68.868 -0.126 0.000 0.864 166 T HN 0.132 nan 8.240 nan 0.000 0.427 167 L N 0.455 121.507 121.223 -0.286 0.000 2.042 167 L HA -0.091 4.053 4.340 -0.327 0.000 0.210 167 L C 2.474 178.990 176.870 -0.590 0.000 1.076 167 L CA 1.227 55.804 54.840 -0.439 0.000 0.749 167 L CB -0.550 41.199 42.059 -0.517 0.000 0.893 167 L HN 0.273 nan 8.230 nan 0.000 0.432 168 L N -0.586 120.353 121.223 -0.474 0.000 2.201 168 L HA -0.222 3.922 4.340 -0.327 0.000 0.212 168 L C 2.202 178.839 176.870 -0.388 0.000 1.105 168 L CA 1.020 55.588 54.840 -0.453 0.000 0.775 168 L CB -0.563 41.338 42.059 -0.263 0.000 0.913 168 L HN 0.320 nan 8.230 nan 0.000 0.440 169 D N 0.716 120.931 120.400 -0.309 0.000 2.123 169 D HA -0.186 4.257 4.640 -0.327 0.000 0.196 169 D C 1.824 177.969 176.300 -0.257 0.000 0.992 169 D CA 1.439 55.295 54.000 -0.240 0.000 0.833 169 D CB 0.068 40.750 40.800 -0.198 0.000 0.954 169 D HN 0.275 nan 8.370 nan 0.000 0.455 170 L N -0.556 120.481 121.223 -0.310 0.000 2.728 170 L HA 0.330 4.474 4.340 -0.327 0.000 0.238 170 L C 0.489 177.065 176.870 -0.491 0.000 1.143 170 L CA -0.247 54.431 54.840 -0.271 0.000 0.937 170 L CB -0.073 41.895 42.059 -0.152 0.000 1.225 170 L HN -0.035 nan 8.230 nan 0.000 0.507 174 N N 1.718 120.440 118.700 0.036 0.000 2.727 174 N HA -0.246 4.297 4.740 -0.327 0.000 0.249 174 N C 0.683 176.207 175.510 0.023 0.000 1.048 174 N CA 1.584 54.652 53.050 0.030 0.000 0.714 174 N CB -1.310 37.201 38.487 0.041 0.000 0.959 174 N HN 1.107 nan 8.380 nan 0.000 0.544 175 G N -0.806 107.998 108.800 0.007 0.000 2.168 175 G HA2 -0.372 3.392 3.960 -0.327 0.000 0.263 175 G HA3 -0.372 3.392 3.960 -0.327 0.000 0.263 175 G C -0.056 174.850 174.900 0.011 0.000 0.977 175 G CA 1.175 46.278 45.100 0.004 0.000 0.659 175 G HN 0.821 nan 8.290 nan 0.000 0.533 176 K N -0.299 120.115 120.400 0.023 0.000 2.378 176 K HA 0.740 4.863 4.320 -0.327 0.000 0.252 176 K C 0.202 176.824 176.600 0.037 0.000 0.931 176 K CA -0.773 55.540 56.287 0.044 0.000 0.794 176 K CB 3.027 35.571 32.500 0.074 0.000 1.181 176 K HN 0.688 nan 8.250 nan 0.000 0.425 177 V N -0.420 119.516 119.914 0.037 0.000 2.924 177 V HA 0.294 4.218 4.120 -0.327 0.000 0.305 177 V C -0.061 176.136 176.094 0.172 0.000 1.073 177 V CA -0.676 61.624 62.300 0.001 0.000 1.098 177 V CB -0.403 31.514 31.823 0.157 0.000 1.000 177 V HN 0.526 nan 8.190 nan 0.000 0.484 178 F N 2.775 122.748 119.950 0.039 0.000 2.563 178 F HA 0.300 4.634 4.527 -0.322 0.000 0.363 178 F C 1.659 177.531 175.800 0.121 0.000 1.123 178 F CA -0.759 57.279 58.000 0.063 0.000 1.307 178 F CB -0.101 38.927 39.000 0.047 0.000 1.115 178 F HN 0.683 nan 8.300 nan 0.000 0.592 179 K N 2.369 122.938 120.400 0.281 0.000 2.044 179 K HA -0.226 3.898 4.320 -0.327 0.000 0.210 179 K C 2.093 178.821 176.600 0.213 0.000 1.049 179 K CA 1.812 58.212 56.287 0.189 0.000 0.927 179 K CB -0.364 32.206 32.500 0.117 0.000 0.713 179 K HN 0.676 nan 8.250 nan 0.000 0.443 180 A N 1.212 124.184 122.820 0.253 0.000 1.986 180 A HA -0.201 3.923 4.320 -0.327 0.000 0.220 180 A C 1.993 179.806 177.584 0.382 0.000 1.171 180 A CA 1.336 53.544 52.037 0.286 0.000 0.640 180 A CB -0.709 18.480 19.000 0.314 0.000 0.811 180 A HN 0.375 nan 8.150 nan 0.000 0.451 181 F N 1.953 122.020 119.950 0.194 0.000 2.234 181 F HA -0.146 4.186 4.527 -0.324 0.000 0.299 181 F C 2.664 178.504 175.800 0.067 0.000 1.087 181 F CA 2.110 60.121 58.000 0.019 0.000 1.340 181 F CB -0.663 38.207 39.000 -0.217 0.000 1.031 181 F HN 0.359 nan 8.300 nan 0.000 0.500 182 T N -1.524 113.044 114.554 0.022 0.000 2.881 182 T HA -0.202 3.952 4.350 -0.327 0.000 0.270 182 T C 0.933 175.590 174.700 -0.071 0.000 1.068 182 T CA 1.522 63.578 62.100 -0.073 0.000 1.131 182 T CB -0.557 68.329 68.868 0.030 0.000 0.871 182 T HN 0.602 nan 8.240 nan 0.000 0.479 183 E N 0.260 120.466 120.200 0.011 0.000 3.306 183 E HA 0.525 4.679 4.350 -0.327 0.000 0.197 183 E C 0.468 177.111 176.600 0.072 0.000 0.980 183 E CA -0.854 55.560 56.400 0.024 0.000 1.259 183 E CB 0.678 30.398 29.700 0.033 0.000 1.112 183 E HN 0.470 nan 8.360 nan 0.000 0.458 184 G N 0.928 109.813 108.800 0.142 0.000 2.735 184 G HA2 0.493 4.257 3.960 -0.327 0.000 0.301 184 G HA3 0.493 4.257 3.960 -0.327 0.000 0.301 184 G C -1.342 173.680 174.900 0.203 0.000 1.279 184 G CA -0.863 44.365 45.100 0.213 0.000 1.019 184 G HN 0.032 nan 8.290 nan 0.000 0.497 185 K N -0.116 120.296 120.400 0.021 0.000 2.358 185 K HA 0.590 4.714 4.320 -0.327 0.000 0.260 185 K C -1.751 174.788 176.600 -0.101 0.000 0.956 185 K CA -0.595 55.728 56.287 0.059 0.000 0.834 185 K CB 1.075 33.580 32.500 0.008 0.000 1.102 185 K HN 0.454 nan 8.250 nan 0.000 0.431 186 Y N 0.310 120.722 120.300 0.185 0.000 2.553 186 Y HA 0.418 4.774 4.550 -0.325 0.000 0.347 186 Y C -0.355 175.693 175.900 0.246 0.000 1.019 186 Y CA -0.775 57.454 58.100 0.215 0.000 1.032 186 Y CB 2.766 41.391 38.460 0.275 0.000 1.284 186 Y HN 0.436 nan 8.280 nan 0.000 0.466 187 S N 0.926 116.846 115.700 0.366 0.000 2.548 187 S HA 0.695 4.969 4.470 -0.327 0.000 0.286 187 S C -1.348 173.422 174.600 0.284 0.000 1.098 187 S CA -0.803 57.605 58.200 0.346 0.000 0.930 187 S CB 1.885 65.369 63.200 0.473 0.000 1.070 187 S HN 0.309 nan 8.310 nan 0.000 0.480 188 V N 3.364 123.410 119.914 0.219 0.000 2.357 188 V HA 0.423 4.346 4.120 -0.327 0.000 0.284 188 V C -0.762 175.380 176.094 0.079 0.000 1.018 188 V CA -0.623 61.756 62.300 0.133 0.000 0.841 188 V CB 1.128 33.003 31.823 0.087 0.000 0.991 188 V HN 0.687 nan 8.190 nan 0.000 0.437 189 L N 4.926 126.194 121.223 0.075 0.000 2.283 189 L HA 0.592 4.736 4.340 -0.327 0.000 0.281 189 L C -0.399 176.367 176.870 -0.173 0.000 1.033 189 L CA 0.141 54.949 54.840 -0.053 0.000 0.848 189 L CB 0.933 43.025 42.059 0.054 0.000 1.226 189 L HN 0.602 nan 8.230 nan 0.000 0.429 190 D N 4.747 125.010 120.400 -0.229 0.000 2.412 190 D HA 0.182 4.626 4.640 -0.327 0.000 0.224 190 D C -0.915 175.259 176.300 -0.210 0.000 1.093 190 D CA -0.185 53.727 54.000 -0.147 0.000 0.850 190 D CB 0.241 41.000 40.800 -0.068 0.000 1.046 190 D HN 0.326 nan 8.370 nan 0.000 0.507 191 F N 2.700 122.674 119.950 0.041 0.000 2.509 191 F HA 0.367 4.696 4.527 -0.329 0.000 0.350 191 F C 1.489 177.317 175.800 0.047 0.000 1.220 191 F CA -0.350 57.680 58.000 0.051 0.000 1.151 191 F CB 0.947 39.999 39.000 0.087 0.000 1.379 191 F HN 0.253 nan 8.300 nan 0.000 0.610 192 G N 0.749 109.648 108.800 0.165 0.000 2.535 192 G HA2 0.294 4.058 3.960 -0.327 0.000 0.303 192 G HA3 0.294 4.058 3.960 -0.327 0.000 0.303 192 G C 0.816 175.814 174.900 0.164 0.000 1.237 192 G CA -0.149 45.033 45.100 0.137 0.000 0.986 192 G HN 0.542 nan 8.290 nan 0.000 0.494 193 S N -1.251 114.538 115.700 0.148 0.000 2.368 193 S HA 0.003 4.276 4.470 -0.327 0.000 0.224 193 S C 2.003 176.690 174.600 0.146 0.000 1.029 193 S CA 1.444 59.739 58.200 0.160 0.000 0.988 193 S CB -0.214 63.073 63.200 0.144 0.000 0.838 193 S HN 0.934 nan 8.310 nan 0.000 0.462 194 G N 0.758 109.627 108.800 0.115 0.000 2.944 194 G HA2 0.411 4.175 3.960 -0.327 0.000 0.220 194 G HA3 0.411 4.175 3.960 -0.327 0.000 0.220 194 G C 0.362 175.314 174.900 0.087 0.000 1.100 194 G CA 0.490 45.648 45.100 0.098 0.000 0.780 194 G HN 0.786 nan 8.290 nan 0.000 0.539 195 T N -3.066 111.537 114.554 0.082 0.000 2.843 195 T HA 0.603 4.757 4.350 -0.327 0.000 0.302 195 T C -1.286 173.440 174.700 0.043 0.000 1.232 195 T CA -0.522 61.613 62.100 0.058 0.000 1.009 195 T CB 2.304 71.193 68.868 0.034 0.000 1.254 195 T HN -0.158 nan 8.240 nan 0.000 0.504 196 T N 2.625 117.177 114.554 -0.002 0.000 2.833 196 T HA 0.544 4.698 4.350 -0.327 0.000 0.297 196 T C -0.496 174.097 174.700 -0.178 0.000 1.015 196 T CA -0.674 61.361 62.100 -0.109 0.000 0.963 196 T CB 0.275 69.077 68.868 -0.111 0.000 0.955 196 T HN 0.567 nan 8.240 nan 0.000 0.449 197 I N 4.155 124.599 120.570 -0.211 0.000 2.359 197 I HA 0.498 4.472 4.170 -0.327 0.000 0.294 197 I C -0.371 175.546 176.117 -0.333 0.000 0.987 197 I CA -1.135 60.024 61.300 -0.236 0.000 1.225 197 I CB 1.232 39.158 38.000 -0.124 0.000 1.366 197 I HN 0.468 nan 8.210 nan 0.000 0.466 198 I N 5.409 125.663 120.570 -0.527 0.000 2.406 198 I HA 0.354 4.328 4.170 -0.327 0.000 0.290 198 I C -0.209 175.702 176.117 -0.344 0.000 0.999 198 I CA -0.187 60.791 61.300 -0.537 0.000 1.124 198 I CB 1.394 38.717 38.000 -1.129 0.000 1.289 198 I HN 0.364 nan 8.210 nan 0.000 0.441 199 D N 4.825 125.163 120.400 -0.104 0.000 2.492 199 D HA 0.383 4.827 4.640 -0.327 0.000 0.248 199 D C -0.756 175.630 176.300 0.143 0.000 1.101 199 D CA -0.269 53.744 54.000 0.023 0.000 0.840 199 D CB 2.270 43.171 40.800 0.169 0.000 1.209 199 D HN 0.339 nan 8.370 nan 0.000 0.524 200 T N 2.112 116.694 114.554 0.046 0.000 2.824 200 T HA 0.424 4.578 4.350 -0.327 0.000 0.280 200 T C -0.743 173.975 174.700 0.030 0.000 0.995 200 T CA -0.365 61.806 62.100 0.118 0.000 1.009 200 T CB 0.746 69.628 68.868 0.023 0.000 0.955 200 T HN 0.136 nan 8.240 nan 0.000 0.452 201 Y N 1.689 122.057 120.300 0.114 0.000 2.409 201 Y HA 0.590 4.945 4.550 -0.325 0.000 0.343 201 Y C 0.092 176.042 175.900 0.083 0.000 0.973 201 Y CA -1.033 57.124 58.100 0.094 0.000 1.064 201 Y CB 2.195 40.736 38.460 0.136 0.000 1.207 201 Y HN 0.455 nan 8.280 nan 0.000 0.452 202 Q N 3.668 123.533 119.800 0.109 0.000 2.292 202 Q HA 0.482 4.626 4.340 -0.327 0.000 0.270 202 Q C -0.889 175.110 176.000 -0.002 0.000 1.024 202 Q CA -0.520 55.319 55.803 0.061 0.000 0.768 202 Q CB 0.913 29.665 28.738 0.024 0.000 1.250 202 Q HN 0.725 nan 8.270 nan 0.000 0.447 206 R N 2.638 122.845 120.500 -0.488 0.000 2.570 206 R HA 0.181 4.325 4.340 -0.327 0.000 0.277 206 R C -0.852 175.222 176.300 -0.378 0.000 1.039 206 R CA -0.100 55.479 56.100 -0.868 0.000 1.065 206 R CB 0.615 30.425 30.300 -0.817 0.000 0.964 206 R HN 0.250 nan 8.270 nan 0.000 0.428 207 V N 5.387 125.118 119.914 -0.305 0.000 2.277 207 V HA 0.055 3.979 4.120 -0.327 0.000 0.269 207 V C 0.986 177.007 176.094 -0.123 0.000 1.036 207 V CA -0.333 61.876 62.300 -0.152 0.000 0.821 207 V CB 0.793 32.562 31.823 -0.091 0.000 1.052 207 V HN 0.899 nan 8.190 nan 0.000 0.462 208 E N 3.715 123.855 120.200 -0.101 0.000 2.110 208 E HA -0.213 3.941 4.350 -0.327 0.000 0.193 208 E C 1.742 178.319 176.600 -0.038 0.000 0.988 208 E CA 1.788 58.148 56.400 -0.067 0.000 0.804 208 E CB 0.120 29.789 29.700 -0.052 0.000 0.745 208 E HN 0.796 nan 8.360 nan 0.000 0.458 209 E N 0.008 120.185 120.200 -0.038 0.000 2.333 209 E HA -0.149 4.005 4.350 -0.327 0.000 0.198 209 E C 0.772 177.360 176.600 -0.020 0.000 1.007 209 E CA 1.040 57.423 56.400 -0.027 0.000 0.845 209 E CB -0.018 29.664 29.700 -0.030 0.000 0.766 209 E HN 0.432 nan 8.360 nan 0.000 0.507 210 E N 0.270 120.457 120.200 -0.021 0.000 2.651 210 E HA 0.174 4.328 4.350 -0.327 0.000 0.208 210 E C -0.613 176.003 176.600 0.026 0.000 0.997 210 E CA -0.185 56.210 56.400 -0.009 0.000 1.020 210 E CB 1.101 30.784 29.700 -0.029 0.000 1.052 210 E HN -0.076 nan 8.360 nan 0.000 0.465 211 S N 0.750 116.475 115.700 0.043 0.000 2.568 211 S HA 0.756 5.030 4.470 -0.327 0.000 0.302 211 S C -0.640 174.050 174.600 0.149 0.000 1.082 211 S CA -0.788 57.413 58.200 0.000 0.000 1.009 211 S CB 0.937 64.098 63.200 -0.064 0.000 1.069 211 S HN 0.296 nan 8.310 nan 0.000 0.500 212 F N -1.252 118.632 119.950 -0.109 0.000 2.817 212 F HA 0.826 5.159 4.527 -0.323 0.000 0.317 212 F C -1.872 173.889 175.800 -0.065 0.000 1.168 212 F CA -1.215 56.734 58.000 -0.085 0.000 0.911 212 F CB 0.654 39.594 39.000 -0.099 0.000 1.337 212 F HN 0.304 nan 8.300 nan 0.000 0.464 213 V N 2.741 122.735 119.914 0.133 0.000 2.709 213 V HA 0.524 4.447 4.120 -0.327 0.000 0.308 213 V C -0.879 175.298 176.094 0.139 0.000 1.062 213 V CA -0.624 61.696 62.300 0.034 0.000 0.901 213 V CB 1.859 33.690 31.823 0.015 0.000 1.003 213 V HN 0.612 nan 8.190 nan 0.000 0.425 214 I N 3.179 123.807 120.570 0.097 0.000 2.354 214 I HA 0.342 4.316 4.170 -0.327 0.000 0.292 214 I C 0.530 176.689 176.117 0.071 0.000 0.989 214 I CA -0.503 60.865 61.300 0.114 0.000 1.188 214 I CB 1.255 39.328 38.000 0.122 0.000 1.342 214 I HN 0.649 nan 8.210 nan 0.000 0.457 215 N N 5.584 124.325 118.700 0.068 0.000 2.843 215 N HA 0.105 4.649 4.740 -0.327 0.000 0.284 215 N C -0.802 174.749 175.510 0.067 0.000 1.274 215 N CA 0.183 53.269 53.050 0.059 0.000 1.045 215 N CB -0.133 38.384 38.487 0.049 0.000 1.370 215 N HN 0.463 nan 8.380 nan 0.000 0.525 216 K N -1.081 119.367 120.400 0.079 0.000 2.501 216 K HA 0.652 4.776 4.320 -0.327 0.000 0.252 216 K C -0.184 176.489 176.600 0.121 0.000 0.934 216 K CA -0.975 55.370 56.287 0.097 0.000 0.797 216 K CB 2.080 34.637 32.500 0.095 0.000 1.270 216 K HN 0.120 nan 8.250 nan 0.000 0.431 217 G N -0.579 108.308 108.800 0.146 0.000 3.222 217 G HA2 0.253 4.017 3.960 -0.327 0.000 0.263 217 G HA3 0.253 4.017 3.960 -0.327 0.000 0.263 217 G C 0.783 175.821 174.900 0.229 0.000 1.312 217 G CA -0.265 44.944 45.100 0.182 0.000 0.934 217 G HN 0.531 nan 8.290 nan 0.000 0.577 218 T N -1.161 113.549 114.554 0.259 0.000 2.833 218 T HA -0.068 4.086 4.350 -0.327 0.000 0.269 218 T C 2.271 177.252 174.700 0.470 0.000 1.054 218 T CA 1.458 63.769 62.100 0.352 0.000 1.135 218 T CB -0.335 68.763 68.868 0.382 0.000 0.869 218 T HN 0.271 nan 8.240 nan 0.000 0.466 219 I N 1.932 122.697 120.570 0.326 0.000 2.163 219 I HA -0.175 3.799 4.170 -0.327 0.000 0.243 219 I C 2.576 178.839 176.117 0.242 0.000 1.085 219 I CA 1.776 63.236 61.300 0.268 0.000 1.347 219 I CB -0.453 37.645 38.000 0.164 0.000 1.044 219 I HN 0.260 nan 8.210 nan 0.000 0.408 220 D N 0.462 120.984 120.400 0.204 0.000 2.144 220 D HA -0.209 4.234 4.640 -0.327 0.000 0.199 220 D C 1.967 178.370 176.300 0.172 0.000 0.984 220 D CA 1.349 55.446 54.000 0.160 0.000 0.834 220 D CB -0.200 40.684 40.800 0.140 0.000 0.955 220 D HN 0.236 nan 8.370 nan 0.000 0.465 221 F N 1.322 121.289 119.950 0.028 0.000 2.026 221 F HA -0.259 4.073 4.527 -0.326 0.000 0.296 221 F C 2.181 177.915 175.800 -0.110 0.000 1.133 221 F CA 1.450 59.392 58.000 -0.098 0.000 1.188 221 F CB -0.913 37.971 39.000 -0.193 0.000 0.968 221 F HN -0.072 nan 8.300 nan 0.000 0.476 222 Y N 0.252 120.569 120.300 0.029 0.000 2.256 222 Y HA -0.204 4.149 4.550 -0.328 0.000 0.288 222 Y C 2.511 178.337 175.900 -0.123 0.000 1.155 222 Y CA 1.487 59.526 58.100 -0.102 0.000 1.203 222 Y CB -0.434 38.045 38.460 0.032 0.000 0.980 222 Y HN -0.006 nan 8.280 nan 0.000 0.530 223 K N 0.229 120.686 120.400 0.095 0.000 2.031 223 K HA -0.130 3.994 4.320 -0.327 0.000 0.205 223 K C 2.205 178.804 176.600 -0.002 0.000 1.049 223 K CA 0.868 57.184 56.287 0.048 0.000 0.939 223 K CB -0.268 32.274 32.500 0.071 0.000 0.717 223 K HN 0.254 nan 8.250 nan 0.000 0.438 224 R N 0.762 121.236 120.500 -0.042 0.000 2.152 224 R HA -0.029 4.115 4.340 -0.327 0.000 0.232 224 R C 2.208 178.395 176.300 -0.188 0.000 1.117 224 R CA 0.824 56.885 56.100 -0.065 0.000 0.981 224 R CB -0.039 30.201 30.300 -0.100 0.000 0.870 224 R HN 0.135 nan 8.270 nan 0.000 0.451 225 I N -0.017 120.377 120.570 -0.294 0.000 2.235 225 I HA -0.138 3.836 4.170 -0.327 0.000 0.241 225 I C 2.399 178.430 176.117 -0.143 0.000 1.085 225 I CA 0.950 62.061 61.300 -0.317 0.000 1.378 225 I CB -0.324 37.418 38.000 -0.430 0.000 1.076 225 I HN 0.190 nan 8.210 nan 0.000 0.415 226 A N 0.807 123.556 122.820 -0.118 0.000 2.024 226 A HA -0.236 3.887 4.320 -0.327 0.000 0.220 226 A C 2.448 180.028 177.584 -0.007 0.000 1.164 226 A CA 2.271 54.261 52.037 -0.078 0.000 0.643 226 A CB -0.727 18.240 19.000 -0.055 0.000 0.806 226 A HN 0.572 nan 8.150 nan 0.000 0.451 227 S N -0.660 115.069 115.700 0.049 0.000 2.336 227 S HA -0.172 4.102 4.470 -0.327 0.000 0.216 227 S C 1.846 176.517 174.600 0.119 0.000 1.032 227 S CA 1.292 59.545 58.200 0.089 0.000 0.973 227 S CB -0.889 62.386 63.200 0.125 0.000 0.888 227 S HN 0.607 nan 8.310 nan 0.000 0.455 228 H N 1.485 120.535 119.070 -0.034 0.000 2.390 228 H HA 0.060 4.420 4.556 -0.326 0.000 0.298 228 H C 2.000 177.323 175.328 -0.009 0.000 1.106 228 H CA 1.333 57.370 56.048 -0.018 0.000 1.297 228 H CB -0.796 28.955 29.762 -0.018 0.000 1.375 228 H HN 0.304 nan 8.280 nan 0.000 0.509 229 V N 1.034 121.017 119.914 0.115 0.000 3.305 229 V HA -0.150 3.774 4.120 -0.327 0.000 0.269 229 V C 0.965 177.080 176.094 0.035 0.000 1.157 229 V CA 0.612 62.951 62.300 0.065 0.000 1.157 229 V CB -1.216 30.625 31.823 0.030 0.000 0.772 229 V HN 0.721 nan 8.190 nan 0.000 0.498 240 P HA -0.253 nan 4.420 nan 0.000 0.215 240 P C 1.748 178.991 177.300 -0.096 0.000 1.157 240 P CA 1.267 64.361 63.100 -0.010 0.000 0.868 240 P CB 0.082 31.812 31.700 0.050 0.000 0.788 241 R N -0.135 120.312 120.500 -0.089 0.000 2.204 241 R HA -0.153 3.991 4.340 -0.327 0.000 0.253 241 R C 2.122 178.365 176.300 -0.094 0.000 1.172 241 R CA 1.833 57.871 56.100 -0.103 0.000 0.994 241 R CB -1.337 28.929 30.300 -0.056 0.000 0.874 241 R HN 0.248 nan 8.270 nan 0.000 0.462 242 M N 0.107 119.661 119.600 -0.078 0.000 2.160 242 M HA -0.004 4.280 4.480 -0.327 0.000 0.264 242 M C 2.173 178.426 176.300 -0.077 0.000 1.073 242 M CA 1.125 56.387 55.300 -0.062 0.000 1.142 242 M CB -0.237 32.327 32.600 -0.060 0.000 1.358 242 M HN 0.041 nan 8.290 nan 0.000 0.422 243 I N 0.994 121.476 120.570 -0.146 0.000 2.226 243 I HA -0.264 3.710 4.170 -0.327 0.000 0.245 243 I C 2.434 178.618 176.117 0.112 0.000 1.100 243 I CA 1.567 62.744 61.300 -0.206 0.000 1.374 243 I CB -0.760 37.128 38.000 -0.187 0.000 1.057 243 I HN 0.361 nan 8.210 nan 0.000 0.413 244 E N 1.279 121.438 120.200 -0.068 0.000 2.130 244 E HA -0.224 3.930 4.350 -0.327 0.000 0.196 244 E C 0.569 177.177 176.600 0.012 0.000 0.998 244 E CA 1.102 57.370 56.400 -0.220 0.000 0.806 244 E CB 0.072 29.435 29.700 -0.563 0.000 0.738 244 E HN 0.391 nan 8.360 nan 0.000 0.459 245 K N -0.048 120.362 120.400 0.016 0.000 2.244 245 K HA 0.297 4.420 4.320 -0.327 0.000 0.263 245 K C -0.534 176.138 176.600 0.120 0.000 1.103 245 K CA 0.408 56.725 56.287 0.051 0.000 0.966 245 K CB 1.158 33.669 32.500 0.018 0.000 1.429 245 K HN 0.259 nan 8.250 nan 0.000 0.434 246 G N 2.656 111.548 108.800 0.153 0.000 2.857 246 G HA2 -0.141 3.623 3.960 -0.327 0.000 0.166 246 G HA3 -0.141 3.623 3.960 -0.327 0.000 0.166 246 G C 0.237 175.295 174.900 0.263 0.000 1.060 246 G CA -0.756 44.450 45.100 0.177 0.000 0.976 246 G HN 0.559 nan 8.290 nan 0.000 0.549 247 L N -0.568 120.757 121.223 0.171 0.000 2.209 247 L HA 0.171 4.315 4.340 -0.327 0.000 0.207 247 L C 1.789 178.540 176.870 -0.198 0.000 1.094 247 L CA 0.644 55.534 54.840 0.083 0.000 0.790 247 L CB -0.244 41.876 42.059 0.102 0.000 0.932 247 L HN 0.440 nan 8.230 nan 0.000 0.447 263 K N 1.701 121.882 120.400 -0.365 0.000 2.089 263 K HA -0.273 3.850 4.320 -0.327 0.000 0.210 263 K C 1.415 177.818 176.600 -0.328 0.000 1.048 263 K CA 2.447 58.474 56.287 -0.432 0.000 0.926 263 K CB -0.444 31.760 32.500 -0.492 0.000 0.714 263 K HN 0.537 nan 8.250 nan 0.000 0.448 264 D N 0.554 120.848 120.400 -0.176 0.000 2.097 264 D HA -0.144 4.300 4.640 -0.327 0.000 0.195 264 D C 1.633 177.959 176.300 0.043 0.000 0.989 264 D CA 1.257 55.204 54.000 -0.088 0.000 0.827 264 D CB 0.155 40.934 40.800 -0.034 0.000 0.966 264 D HN 0.253 nan 8.370 nan 0.000 0.456 265 E N -0.114 120.147 120.200 0.101 0.000 2.017 265 E HA -0.116 4.038 4.350 -0.327 0.000 0.193 265 E C 1.881 178.546 176.600 0.109 0.000 0.997 265 E CA 0.633 57.088 56.400 0.093 0.000 0.804 265 E CB -0.613 29.156 29.700 0.115 0.000 0.757 265 E HN 0.295 nan 8.360 nan 0.000 0.448 266 F N 0.566 120.586 119.950 0.117 0.000 2.024 266 F HA -0.373 3.957 4.527 -0.328 0.000 0.296 266 F C 2.018 178.000 175.800 0.304 0.000 1.137 266 F CA 1.977 60.090 58.000 0.189 0.000 1.200 266 F CB -0.673 38.521 39.000 0.324 0.000 0.954 266 F HN 0.146 nan 8.300 nan 0.000 0.497 267 Y N -0.632 119.860 120.300 0.321 0.000 2.298 267 Y HA -0.306 4.048 4.550 -0.327 0.000 0.287 267 Y C 2.298 178.216 175.900 0.030 0.000 1.164 267 Y CA 0.688 58.896 58.100 0.179 0.000 1.229 267 Y CB -0.339 38.223 38.460 0.170 0.000 0.977 267 Y HN 0.075 nan 8.280 nan 0.000 0.538 268 K N 0.424 120.923 120.400 0.164 0.000 2.044 268 K HA -0.109 4.015 4.320 -0.327 0.000 0.204 268 K C 1.793 178.381 176.600 -0.020 0.000 1.049 268 K CA 1.099 57.422 56.287 0.059 0.000 0.945 268 K CB -0.301 32.222 32.500 0.038 0.000 0.724 268 K HN 0.088 nan 8.250 nan 0.000 0.440 269 E N 0.668 120.799 120.200 -0.114 0.000 2.051 269 E HA -0.216 3.938 4.350 -0.327 0.000 0.192 269 E C 1.944 178.573 176.600 0.047 0.000 0.991 269 E CA 1.733 58.049 56.400 -0.141 0.000 0.799 269 E CB -0.116 29.321 29.700 -0.438 0.000 0.748 269 E HN 0.439 nan 8.360 nan 0.000 0.449 270 Q N 0.254 120.095 119.800 0.068 0.000 2.170 270 Q HA -0.169 3.975 4.340 -0.327 0.000 0.203 270 Q C 1.382 177.298 176.000 -0.140 0.000 0.976 270 Q CA 1.946 57.702 55.803 -0.078 0.000 0.858 270 Q CB -0.247 28.328 28.738 -0.272 0.000 0.907 270 Q HN 0.157 nan 8.270 nan 0.000 0.433 271 D N 0.560 120.926 120.400 -0.057 0.000 2.117 271 D HA -0.151 4.293 4.640 -0.327 0.000 0.197 271 D C 1.950 178.227 176.300 -0.039 0.000 0.987 271 D CA 1.938 55.917 54.000 -0.034 0.000 0.829 271 D CB -0.011 40.805 40.800 0.027 0.000 0.961 271 D HN 0.533 nan 8.370 nan 0.000 0.460 272 S N -0.299 115.386 115.700 -0.026 0.000 2.395 272 S HA -0.078 4.196 4.470 -0.327 0.000 0.225 272 S C 2.088 176.664 174.600 -0.041 0.000 1.027 272 S CA 0.211 58.403 58.200 -0.014 0.000 0.965 272 S CB -0.554 62.649 63.200 0.006 0.000 0.812 272 S HN 0.301 nan 8.310 nan 0.000 0.482 273 L N 1.142 122.318 121.223 -0.079 0.000 2.017 273 L HA 0.013 4.157 4.340 -0.327 0.000 0.208 273 L C 2.410 179.189 176.870 -0.152 0.000 1.073 273 L CA 1.571 56.338 54.840 -0.122 0.000 0.745 273 L CB -0.342 41.556 42.059 -0.268 0.000 0.894 273 L HN 0.291 nan 8.230 nan 0.000 0.432 274 I N -0.276 120.152 120.570 -0.237 0.000 2.315 274 I HA -0.264 3.710 4.170 -0.327 0.000 0.248 274 I C 2.468 178.413 176.117 -0.286 0.000 1.117 274 I CA 1.282 62.409 61.300 -0.289 0.000 1.404 274 I CB -0.298 37.479 38.000 -0.372 0.000 1.071 274 I HN 0.381 nan 8.210 nan 0.000 0.419 275 E N 1.526 121.628 120.200 -0.164 0.000 2.106 275 E HA -0.280 3.874 4.350 -0.327 0.000 0.192 275 E C 1.997 178.586 176.600 -0.019 0.000 0.984 275 E CA 1.575 57.935 56.400 -0.066 0.000 0.806 275 E CB -0.113 29.605 29.700 0.031 0.000 0.750 275 E HN 0.462 nan 8.360 nan 0.000 0.458 276 E N -0.214 119.978 120.200 -0.012 0.000 2.047 276 E HA -0.078 4.076 4.350 -0.327 0.000 0.191 276 E C 0.500 177.136 176.600 0.059 0.000 0.987 276 E CA 0.868 57.283 56.400 0.026 0.000 0.799 276 E CB 0.129 29.847 29.700 0.029 0.000 0.752 276 E HN 0.118 nan 8.360 nan 0.000 0.449 280 N N 1.554 120.274 118.700 0.034 0.000 2.166 280 N HA 0.127 4.671 4.740 -0.327 0.000 0.186 280 N C 1.214 176.621 175.510 -0.172 0.000 1.019 280 N CA 1.178 54.126 53.050 -0.170 0.000 0.856 280 N CB -0.404 37.907 38.487 -0.292 0.000 0.993 280 N HN 0.356 nan 8.380 nan 0.000 0.426 281 F N 1.643 121.603 119.950 0.016 0.000 2.069 281 F HA -0.160 4.170 4.527 -0.329 0.000 0.298 281 F C 2.500 178.303 175.800 0.004 0.000 1.113 281 F CA 1.455 59.511 58.000 0.095 0.000 1.214 281 F CB -0.115 38.946 39.000 0.101 0.000 0.978 281 F HN 0.094 nan 8.300 nan 0.000 0.474 282 E N 0.151 120.476 120.200 0.208 0.000 2.153 282 E HA -0.203 3.951 4.350 -0.327 0.000 0.194 282 E C 2.195 178.814 176.600 0.032 0.000 0.988 282 E CA 1.322 57.790 56.400 0.113 0.000 0.811 282 E CB -0.172 29.592 29.700 0.106 0.000 0.746 282 E HN 0.448 nan 8.360 nan 0.000 0.466 283 I N -0.144 120.411 120.570 -0.026 0.000 2.193 283 I HA -0.216 3.758 4.170 -0.327 0.000 0.240 283 I C 2.204 178.256 176.117 -0.108 0.000 1.084 283 I CA 1.266 62.521 61.300 -0.074 0.000 1.365 283 I CB -0.171 37.756 38.000 -0.122 0.000 1.064 283 I HN 0.128 nan 8.210 nan 0.000 0.410 284 T N -0.144 114.296 114.554 -0.189 0.000 2.901 284 T HA -0.002 4.152 4.350 -0.327 0.000 0.252 284 T C 1.889 176.524 174.700 -0.107 0.000 1.035 284 T CA 0.882 62.866 62.100 -0.192 0.000 1.142 284 T CB -0.033 68.618 68.868 -0.362 0.000 0.869 284 T HN 0.046 nan 8.240 nan 0.000 0.442 285 V N 0.386 120.238 119.914 -0.104 0.000 2.446 285 V HA 0.403 4.327 4.120 -0.327 0.000 0.244 285 V C 1.521 177.629 176.094 0.024 0.000 1.039 285 V CA 1.117 63.389 62.300 -0.047 0.000 1.045 285 V CB -1.052 30.712 31.823 -0.098 0.000 0.681 285 V HN 0.770 nan 8.190 nan 0.000 0.459 286 G N -0.023 108.810 108.800 0.053 0.000 2.298 286 G HA2 -0.148 3.616 3.960 -0.327 0.000 0.309 286 G HA3 -0.148 3.616 3.960 -0.327 0.000 0.309 286 G C -0.514 174.431 174.900 0.075 0.000 1.279 286 G CA -0.199 44.932 45.100 0.052 0.000 1.042 286 G HN 0.449 nan 8.290 nan 0.000 0.480 287 N N 0.172 118.904 118.700 0.055 0.000 2.411 287 N HA 0.092 4.636 4.740 -0.327 0.000 0.265 287 N C 1.777 177.317 175.510 0.049 0.000 1.266 287 N CA -0.105 52.980 53.050 0.057 0.000 0.889 287 N CB 0.062 38.577 38.487 0.046 0.000 1.069 287 N HN 0.438 nan 8.380 nan 0.000 0.476 288 I N 2.669 123.258 120.570 0.030 0.000 2.953 288 I HA -0.228 3.745 4.170 -0.327 0.000 0.271 288 I C 1.298 177.405 176.117 -0.018 0.000 1.286 288 I CA 0.488 61.749 61.300 -0.064 0.000 1.449 288 I CB -0.373 37.432 38.000 -0.325 0.000 1.086 288 I HN 0.628 nan 8.210 nan 0.000 0.483 289 N N 0.169 118.891 118.700 0.036 0.000 2.373 289 N HA -0.033 4.511 4.740 -0.327 0.000 0.181 289 N C 1.861 177.371 175.510 -0.000 0.000 1.082 289 N CA 1.022 54.088 53.050 0.027 0.000 0.885 289 N CB 0.250 38.763 38.487 0.043 0.000 0.977 289 N HN 0.359 nan 8.380 nan 0.000 0.462 290 S N -0.145 115.556 115.700 0.003 0.000 2.558 290 S HA 0.189 4.463 4.470 -0.327 0.000 0.217 290 S C 0.777 175.360 174.600 -0.028 0.000 0.975 290 S CA -0.210 57.987 58.200 -0.005 0.000 0.912 290 S CB -0.097 63.110 63.200 0.011 0.000 0.776 290 S HN 0.079 nan 8.310 nan 0.000 0.526 291 I N 2.660 123.204 120.570 -0.043 0.000 2.342 291 I HA 0.263 4.237 4.170 -0.327 0.000 0.291 291 I C 0.372 176.388 176.117 -0.170 0.000 1.010 291 I CA -0.592 60.656 61.300 -0.086 0.000 1.308 291 I CB 1.264 39.235 38.000 -0.050 0.000 1.400 291 I HN -0.003 nan 8.210 nan 0.000 0.488 292 D N 4.369 124.584 120.400 -0.308 0.000 2.194 292 D HA 0.006 4.450 4.640 -0.327 0.000 0.204 292 D C 0.656 176.759 176.300 -0.328 0.000 0.964 292 D CA 1.085 54.863 54.000 -0.370 0.000 0.846 292 D CB 0.243 40.689 40.800 -0.590 0.000 0.962 292 D HN 0.328 nan 8.370 nan 0.000 0.490 293 R N -0.755 119.531 120.500 -0.356 0.000 2.664 293 R HA 0.430 4.574 4.340 -0.327 0.000 0.260 293 R C -2.056 174.244 176.300 -0.001 0.000 1.062 293 R CA -0.328 55.717 56.100 -0.091 0.000 0.902 293 R CB 1.160 31.551 30.300 0.151 0.000 1.258 293 R HN -0.196 nan 8.270 nan 0.000 0.465 294 I N 4.443 125.010 120.570 -0.006 0.000 2.439 294 I HA 0.406 4.380 4.170 -0.327 0.000 0.285 294 I C -0.534 175.707 176.117 0.208 0.000 1.021 294 I CA -0.823 60.516 61.300 0.065 0.000 1.091 294 I CB 1.699 39.587 38.000 -0.188 0.000 1.242 294 I HN 0.455 nan 8.210 nan 0.000 0.439 295 I N 7.211 127.907 120.570 0.209 0.000 2.371 295 I HA 0.173 4.147 4.170 -0.327 0.000 0.290 295 I C -0.003 176.229 176.117 0.192 0.000 1.028 295 I CA -0.227 61.177 61.300 0.174 0.000 1.345 295 I CB 1.299 39.353 38.000 0.090 0.000 1.407 295 I HN 0.161 nan 8.210 nan 0.000 0.501 296 V N 6.074 126.120 119.914 0.221 0.000 2.364 296 V HA 0.529 4.453 4.120 -0.327 0.000 0.272 296 V C 0.270 176.449 176.094 0.141 0.000 1.036 296 V CA -0.200 62.255 62.300 0.258 0.000 0.880 296 V CB 1.016 33.084 31.823 0.408 0.000 0.991 296 V HN 0.861 nan 8.190 nan 0.000 0.460 297 T N 2.876 117.509 114.554 0.132 0.000 2.716 297 T HA 0.852 5.006 4.350 -0.327 0.000 0.286 297 T C -0.148 174.619 174.700 0.111 0.000 1.052 297 T CA 0.478 62.619 62.100 0.068 0.000 1.024 297 T CB 1.616 70.488 68.868 0.007 0.000 1.349 297 T HN 1.753 nan 8.240 nan 0.000 0.525 298 G N -0.595 108.237 108.800 0.053 0.000 2.699 298 G HA2 0.161 3.925 3.960 -0.327 0.000 0.686 298 G HA3 0.161 3.925 3.960 -0.327 0.000 0.686 298 G C 0.832 175.773 174.900 0.068 0.000 1.301 298 G CA 0.003 45.147 45.100 0.075 0.000 0.816 298 G HN 1.361 nan 8.290 nan 0.000 0.595 299 G N -0.411 108.424 108.800 0.060 0.000 2.462 299 G HA2 0.235 3.999 3.960 -0.327 0.000 0.220 299 G HA3 0.235 3.999 3.960 -0.327 0.000 0.220 299 G C 1.707 176.631 174.900 0.040 0.000 1.121 299 G CA 1.809 46.930 45.100 0.035 0.000 0.758 299 G HN 1.900 nan 8.290 nan 0.000 0.559 300 G N 0.206 109.054 108.800 0.081 0.000 2.880 300 G HA2 0.293 4.057 3.960 -0.327 0.000 0.209 300 G HA3 0.293 4.057 3.960 -0.327 0.000 0.209 300 G C 1.794 176.549 174.900 -0.240 0.000 1.157 300 G CA 1.117 46.154 45.100 -0.106 0.000 0.779 300 G HN 0.529 nan 8.290 nan 0.000 0.539 301 A N 1.885 124.720 122.820 0.025 0.000 1.873 301 A HA -0.188 3.936 4.320 -0.327 0.000 0.218 301 A C 2.271 179.834 177.584 -0.034 0.000 1.193 301 A CA 1.798 53.873 52.037 0.063 0.000 0.629 301 A CB -0.519 18.533 19.000 0.088 0.000 0.826 301 A HN 0.342 nan 8.150 nan 0.000 0.447 302 N N -0.094 118.572 118.700 -0.055 0.000 2.205 302 N HA -0.120 4.424 4.740 -0.327 0.000 0.186 302 N C 1.655 177.128 175.510 -0.062 0.000 1.015 302 N CA 1.668 54.701 53.050 -0.029 0.000 0.862 302 N CB -0.388 38.086 38.487 -0.022 0.000 0.986 302 N HN 0.640 nan 8.380 nan 0.000 0.429 303 I N 0.048 120.481 120.570 -0.229 0.000 2.286 303 I HA -0.184 3.790 4.170 -0.327 0.000 0.245 303 I C 1.461 177.379 176.117 -0.332 0.000 1.104 303 I CA 1.018 62.136 61.300 -0.303 0.000 1.397 303 I CB -0.181 37.468 38.000 -0.585 0.000 1.072 303 I HN 0.156 nan 8.210 nan 0.000 0.417 304 H N -0.965 117.937 119.070 -0.282 0.000 2.648 304 H HA 0.114 4.474 4.556 -0.327 0.000 0.265 304 H C 1.799 176.995 175.328 -0.221 0.000 0.961 304 H CA -0.039 55.784 56.048 -0.375 0.000 1.185 304 H CB -0.254 29.010 29.762 -0.829 0.000 1.449 304 H HN 0.262 nan 8.280 nan 0.000 0.523 305 F N 2.834 122.709 119.950 -0.125 0.000 2.120 305 F HA -0.251 4.083 4.527 -0.322 0.000 0.300 305 F C 1.749 177.506 175.800 -0.071 0.000 1.095 305 F CA 1.514 59.457 58.000 -0.095 0.000 1.249 305 F CB 0.230 39.209 39.000 -0.035 0.000 0.995 305 F HN -0.025 nan 8.300 nan 0.000 0.480 306 D N -0.129 120.189 120.400 -0.136 0.000 2.092 306 D HA -0.179 4.265 4.640 -0.327 0.000 0.193 306 D C 2.456 178.740 176.300 -0.026 0.000 0.994 306 D CA 1.884 55.816 54.000 -0.113 0.000 0.828 306 D CB -0.617 40.199 40.800 0.026 0.000 0.963 306 D HN 0.275 nan 8.370 nan 0.000 0.450 307 S N 0.507 116.168 115.700 -0.066 0.000 2.382 307 S HA -0.074 4.200 4.470 -0.327 0.000 0.228 307 S C 2.265 176.819 174.600 -0.077 0.000 1.027 307 S CA 0.417 58.588 58.200 -0.048 0.000 0.991 307 S CB -0.235 62.894 63.200 -0.119 0.000 0.823 307 S HN 0.222 nan 8.310 nan 0.000 0.469 308 L N 1.082 122.123 121.223 -0.304 0.000 2.042 308 L HA -0.116 4.028 4.340 -0.327 0.000 0.210 308 L C 2.520 179.144 176.870 -0.411 0.000 1.076 308 L CA 1.012 55.505 54.840 -0.580 0.000 0.749 308 L CB -0.594 40.769 42.059 -1.161 0.000 0.893 308 L HN 0.247 nan 8.230 nan 0.000 0.432 309 S N -1.383 114.043 115.700 -0.458 0.000 2.419 309 S HA -0.194 4.080 4.470 -0.327 0.000 0.233 309 S C 1.624 176.086 174.600 -0.230 0.000 1.016 309 S CA 1.171 59.171 58.200 -0.334 0.000 0.974 309 S CB -0.327 62.480 63.200 -0.656 0.000 0.786 309 S HN 0.531 nan 8.310 nan 0.000 0.492 310 H N -1.912 117.127 119.070 -0.051 0.000 2.563 310 H HA 0.213 4.573 4.556 -0.327 0.000 0.264 310 H C 1.475 176.837 175.328 0.056 0.000 0.957 310 H CA 0.447 56.490 56.048 -0.008 0.000 1.173 310 H CB -0.064 29.676 29.762 -0.038 0.000 1.420 310 H HN 0.446 nan 8.280 nan 0.000 0.551 311 Y N -0.187 120.183 120.300 0.117 0.000 2.220 311 Y HA -0.026 4.328 4.550 -0.326 0.000 0.291 311 Y C -0.340 175.738 175.900 0.298 0.000 1.129 311 Y CA 0.821 59.035 58.100 0.191 0.000 1.161 311 Y CB 0.467 39.043 38.460 0.195 0.000 0.997 311 Y HN 0.013 nan 8.280 nan 0.000 0.522 312 Y N -0.391 120.062 120.300 0.255 0.000 2.433 312 Y HA 0.305 4.659 4.550 -0.326 0.000 0.337 312 Y C -0.277 175.694 175.900 0.118 0.000 1.026 312 Y CA -1.532 56.654 58.100 0.143 0.000 1.037 312 Y CB 1.544 40.118 38.460 0.191 0.000 1.245 312 Y HN -0.093 nan 8.280 nan 0.000 0.443 313 S N 1.544 117.295 115.700 0.084 0.000 2.586 313 S HA 0.343 4.616 4.470 -0.327 0.000 0.274 313 S C -0.389 174.243 174.600 0.054 0.000 1.281 313 S CA -0.528 57.697 58.200 0.041 0.000 1.035 313 S CB 1.053 64.235 63.200 -0.031 0.000 0.962 313 S HN 0.747 nan 8.310 nan 0.000 0.512 314 D N -0.180 120.247 120.400 0.046 0.000 2.772 314 D HA -0.129 4.315 4.640 -0.327 0.000 0.233 314 D C 0.192 176.502 176.300 0.016 0.000 1.143 314 D CA 0.939 54.961 54.000 0.037 0.000 0.700 314 D CB -1.469 39.342 40.800 0.018 0.000 1.076 314 D HN 0.494 nan 8.370 nan 0.000 0.430 315 V N -1.678 118.235 119.914 -0.002 0.000 3.180 315 V HA 0.199 4.123 4.120 -0.327 0.000 0.246 315 V C 0.034 176.032 176.094 -0.160 0.000 1.545 315 V CA 0.039 62.248 62.300 -0.152 0.000 1.138 315 V CB 0.488 32.103 31.823 -0.347 0.000 0.978 315 V HN 0.069 nan 8.190 nan 0.000 0.437 316 F N 2.069 122.079 119.950 0.100 0.000 2.384 316 F HA 0.617 4.947 4.527 -0.329 0.000 0.338 316 F C 0.322 176.327 175.800 0.342 0.000 1.103 316 F CA 0.053 58.168 58.000 0.192 0.000 1.157 316 F CB 1.086 40.188 39.000 0.169 0.000 1.167 316 F HN 0.108 nan 8.300 nan 0.000 0.529 317 E N 2.918 123.439 120.200 0.534 0.000 2.340 317 E HA 0.409 4.563 4.350 -0.327 0.000 0.273 317 E C -1.652 174.977 176.600 0.048 0.000 0.891 317 E CA -0.973 55.621 56.400 0.323 0.000 0.757 317 E CB 2.203 32.016 29.700 0.189 0.000 1.231 317 E HN 0.607 nan 8.360 nan 0.000 0.439 318 K N 1.950 122.141 120.400 -0.349 0.000 2.469 318 K HA 0.712 4.836 4.320 -0.327 0.000 0.254 318 K C -1.666 174.755 176.600 -0.299 0.000 0.939 318 K CA -0.645 55.337 56.287 -0.508 0.000 0.812 318 K CB 1.957 33.732 32.500 -1.209 0.000 1.301 318 K HN 0.508 nan 8.250 nan 0.000 0.433 319 A N 2.465 125.168 122.820 -0.196 0.000 2.294 319 A HA 0.402 4.526 4.320 -0.327 0.000 0.330 319 A C -0.713 176.799 177.584 -0.120 0.000 1.133 319 A CA -0.690 51.270 52.037 -0.128 0.000 0.836 319 A CB 0.641 19.583 19.000 -0.096 0.000 1.190 319 A HN 0.798 nan 8.150 nan 0.000 0.492 320 D N 0.228 120.580 120.400 -0.081 0.000 2.339 320 D HA 0.259 4.702 4.640 -0.327 0.000 0.245 320 D C -0.622 175.662 176.300 -0.026 0.000 1.115 320 D CA 0.857 54.824 54.000 -0.056 0.000 0.917 320 D CB 0.627 41.405 40.800 -0.037 0.000 1.192 320 D HN 0.594 nan 8.370 nan 0.000 0.428 321 D N 0.213 120.611 120.400 -0.004 0.000 2.803 321 D HA -0.157 4.287 4.640 -0.327 0.000 0.233 321 D C 0.671 176.981 176.300 0.017 0.000 1.182 321 D CA 0.429 54.460 54.000 0.051 0.000 0.726 321 D CB -0.700 40.198 40.800 0.163 0.000 0.987 321 D HN 0.123 nan 8.370 nan 0.000 0.412 322 S N -0.177 115.494 115.700 -0.049 0.000 2.420 322 S HA -0.325 3.949 4.470 -0.327 0.000 0.237 322 S C 2.045 176.569 174.600 -0.128 0.000 1.023 322 S CA 1.556 59.709 58.200 -0.078 0.000 0.991 322 S CB -0.101 63.056 63.200 -0.072 0.000 0.792 322 S HN 0.755 nan 8.310 nan 0.000 0.488 323 Q N -0.042 119.636 119.800 -0.202 0.000 2.170 323 Q HA -0.073 4.071 4.340 -0.327 0.000 0.203 323 Q C 1.094 176.773 176.000 -0.534 0.000 0.976 323 Q CA 1.378 56.935 55.803 -0.410 0.000 0.858 323 Q CB -0.558 27.814 28.738 -0.610 0.000 0.907 323 Q HN 0.601 nan 8.270 nan 0.000 0.433 324 F N 0.903 120.770 119.950 -0.138 0.000 2.727 324 F HA 0.237 4.515 4.527 -0.415 0.000 0.302 324 F C 2.109 177.798 175.800 -0.186 0.000 1.097 324 F CA -0.160 57.744 58.000 -0.160 0.000 1.330 324 F CB 0.466 39.380 39.000 -0.144 0.000 1.084 324 F HN 0.003 nan 8.300 nan 0.000 0.578 325 S N 0.594 116.254 115.700 -0.067 0.000 2.365 325 S HA -0.247 4.027 4.470 -0.327 0.000 0.225 325 S C 1.870 176.327 174.600 -0.239 0.000 1.039 325 S CA 1.834 59.957 58.200 -0.129 0.000 1.033 325 S CB -0.441 62.681 63.200 -0.129 0.000 0.887 325 S HN 0.520 nan 8.310 nan 0.000 0.447 326 N N 0.225 118.736 118.700 -0.315 0.000 2.043 326 N HA -0.106 4.438 4.740 -0.327 0.000 0.193 326 N C 1.684 176.645 175.510 -0.915 0.000 1.037 326 N CA 1.378 54.046 53.050 -0.637 0.000 0.851 326 N CB -0.208 37.962 38.487 -0.530 0.000 1.027 326 N HN 0.113 nan 8.380 nan 0.000 0.422 327 V N 1.503 121.135 119.914 -0.470 0.000 2.332 327 V HA -0.218 3.706 4.120 -0.327 0.000 0.248 327 V C 2.154 178.152 176.094 -0.160 0.000 1.055 327 V CA 1.610 63.767 62.300 -0.238 0.000 1.038 327 V CB -0.449 31.357 31.823 -0.029 0.000 0.651 327 V HN 0.296 nan 8.190 nan 0.000 0.450 328 R N -0.151 120.261 120.500 -0.146 0.000 2.120 328 R HA -0.089 4.055 4.340 -0.327 0.000 0.234 328 R C 2.404 178.625 176.300 -0.133 0.000 1.123 328 R CA 1.332 57.365 56.100 -0.110 0.000 0.975 328 R CB -0.659 29.583 30.300 -0.098 0.000 0.866 328 R HN 0.601 nan 8.270 nan 0.000 0.446 329 G N -0.061 108.608 108.800 -0.219 0.000 2.394 329 G HA2 -0.221 3.543 3.960 -0.327 0.000 0.215 329 G HA3 -0.221 3.543 3.960 -0.327 0.000 0.215 329 G C 1.186 176.069 174.900 -0.028 0.000 1.165 329 G CA 0.296 45.287 45.100 -0.181 0.000 0.784 329 G HN 0.338 nan 8.290 nan 0.000 0.535 330 Y N 0.577 120.851 120.300 -0.044 0.000 2.224 330 Y HA -0.099 4.216 4.550 -0.391 0.000 0.289 330 Y C 2.796 178.681 175.900 -0.026 0.000 1.146 330 Y CA 0.968 59.053 58.100 -0.025 0.000 1.182 330 Y CB -0.003 38.454 38.460 -0.005 0.000 0.983 330 Y HN 0.297 nan 8.280 nan 0.000 0.524 331 E N 1.358 121.627 120.200 0.114 0.000 2.118 331 E HA -0.233 3.921 4.350 -0.327 0.000 0.195 331 E C 1.819 178.437 176.600 0.030 0.000 0.992 331 E CA 1.386 57.820 56.400 0.057 0.000 0.804 331 E CB -0.000 29.709 29.700 0.015 0.000 0.741 331 E HN 0.435 nan 8.360 nan 0.000 0.458 332 K N 0.158 120.562 120.400 0.007 0.000 2.057 332 K HA -0.124 4.000 4.320 -0.327 0.000 0.207 332 K C 2.246 178.849 176.600 0.004 0.000 1.049 332 K CA 1.312 57.592 56.287 -0.012 0.000 0.931 332 K CB -0.115 32.354 32.500 -0.051 0.000 0.714 332 K HN 0.219 nan 8.250 nan 0.000 0.440 333 L N -0.021 121.216 121.223 0.024 0.000 2.141 333 L HA -0.087 4.057 4.340 -0.327 0.000 0.209 333 L C 2.511 179.394 176.870 0.021 0.000 1.094 333 L CA 1.143 55.998 54.840 0.025 0.000 0.763 333 L CB -0.722 41.363 42.059 0.042 0.000 0.908 333 L HN 0.358 nan 8.230 nan 0.000 0.437 334 G N -0.552 108.267 108.800 0.033 0.000 2.422 334 G HA2 -0.203 3.561 3.960 -0.327 0.000 0.218 334 G HA3 -0.203 3.561 3.960 -0.327 0.000 0.218 334 G C 1.462 176.373 174.900 0.018 0.000 1.146 334 G CA 0.251 45.367 45.100 0.027 0.000 0.769 334 G HN 0.251 nan 8.290 nan 0.000 0.547 335 E N 0.464 120.674 120.200 0.016 0.000 2.077 335 E HA -0.040 4.114 4.350 -0.327 0.000 0.193 335 E C 2.673 179.275 176.600 0.003 0.000 0.989 335 E CA 0.471 56.876 56.400 0.009 0.000 0.800 335 E CB -0.297 29.406 29.700 0.005 0.000 0.746 335 E HN 0.434 nan 8.360 nan 0.000 0.452 336 L N 0.274 121.499 121.223 0.004 0.000 2.093 336 L HA -0.159 3.984 4.340 -0.327 0.000 0.208 336 L C 2.557 179.427 176.870 0.000 0.000 1.085 336 L CA 0.464 55.305 54.840 0.002 0.000 0.755 336 L CB -0.351 41.711 42.059 0.004 0.000 0.904 336 L HN 0.135 nan 8.230 nan 0.000 0.435 337 L N 0.426 121.649 121.223 0.001 0.000 2.093 337 L HA -0.199 3.945 4.340 -0.327 0.000 0.208 337 L C 2.546 179.413 176.870 -0.005 0.000 1.085 337 L CA 1.707 56.546 54.840 -0.003 0.000 0.755 337 L CB -0.578 41.478 42.059 -0.004 0.000 0.904 337 L HN 0.144 nan 8.230 nan 0.000 0.435 338 K N -0.810 119.588 120.400 -0.003 0.000 2.097 338 K HA -0.184 3.940 4.320 -0.327 0.000 0.206 338 K C 1.783 178.373 176.600 -0.015 0.000 1.049 338 K CA 1.556 57.837 56.287 -0.010 0.000 0.933 338 K CB -0.079 32.415 32.500 -0.011 0.000 0.717 338 K HN 0.399 nan 8.250 nan 0.000 0.442 339 N N 1.387 120.080 118.700 -0.011 0.000 2.142 339 N HA -0.180 4.364 4.740 -0.327 0.000 0.186 339 N C 1.605 177.109 175.510 -0.010 0.000 1.023 339 N CA 1.124 54.167 53.050 -0.012 0.000 0.852 339 N CB -0.231 38.252 38.487 -0.007 0.000 0.998 339 N HN 0.294 nan 8.380 nan 0.000 0.424 340 K N 1.140 121.535 120.400 -0.007 0.000 2.113 340 K HA -0.081 4.043 4.320 -0.327 0.000 0.208 340 K C 1.674 178.269 176.600 -0.009 0.000 1.047 340 K CA 0.942 57.225 56.287 -0.007 0.000 0.928 340 K CB 0.108 32.604 32.500 -0.005 0.000 0.716 340 K HN -0.070 nan 8.250 nan 0.000 0.446 341 V N 1.538 121.445 119.914 -0.011 0.000 2.488 341 V HA -0.135 3.789 4.120 -0.327 0.000 0.246 341 V C 1.761 177.845 176.094 -0.016 0.000 1.046 341 V CA 1.611 63.903 62.300 -0.013 0.000 1.053 341 V CB -0.253 31.562 31.823 -0.013 0.000 0.679 341 V HN 0.349 nan 8.190 nan 0.000 0.458 342 E N 0.422 120.610 120.200 -0.019 0.000 2.418 342 E HA -0.051 4.103 4.350 -0.327 0.000 0.197 342 E C 1.426 178.016 176.600 -0.017 0.000 1.026 342 E CA 0.601 56.987 56.400 -0.023 0.000 0.862 342 E CB -0.120 29.563 29.700 -0.029 0.000 0.799 342 E HN 0.786 nan 8.360 nan 0.000 0.518 343 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 343 Q HA 0.000 4.144 4.340 -0.327 0.000 0.214 343 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 343 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 343 Q HN 0.000 nan 8.270 nan 0.000 0.481