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 1g7y_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPDDSXXX XLDIASYLVR DATA SEQUENCE NVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 2.244 122.667 120.400 0.038 0.000 2.225 2 D HA 0.642 5.282 4.640 0.001 0.000 0.248 2 D C -0.198 176.131 176.300 0.049 0.000 1.096 2 D CA -0.091 53.936 54.000 0.045 0.000 0.863 2 D CB 1.005 nan 40.800 nan 0.000 1.156 2 D HN 0.581 nan 8.370 nan 0.000 0.450 3 I N 1.395 121.992 120.570 0.046 0.000 2.359 3 I HA 0.268 4.438 4.170 0.001 0.000 0.294 3 I C 0.070 176.225 176.117 0.064 0.000 0.987 3 I CA -0.544 60.782 61.300 0.042 0.000 1.225 3 I CB 1.880 39.894 38.000 0.023 0.000 1.366 3 I HN 0.522 nan 8.210 nan 0.000 0.466 4 Q N 4.982 124.831 119.800 0.081 0.000 2.333 4 Q HA 0.598 4.938 4.340 0.001 0.000 0.267 4 Q C -0.932 175.122 176.000 0.089 0.000 1.012 4 Q CA -0.644 55.239 55.803 0.133 0.000 0.824 4 Q CB 2.465 31.330 28.738 0.211 0.000 1.290 4 Q HN 0.760 nan 8.270 nan 0.000 0.449 5 S N 1.497 117.242 115.700 0.074 0.000 2.543 5 S HA 0.792 5.262 4.470 0.001 0.000 0.274 5 S C -1.315 173.267 174.600 -0.029 0.000 1.149 5 S CA -0.865 57.300 58.200 -0.058 0.000 0.866 5 S CB 0.948 64.109 63.200 -0.067 0.000 1.111 5 S HN 0.568 nan 8.310 nan 0.000 0.457 6 F N -1.115 118.735 119.950 -0.167 0.000 2.662 6 F HA 0.915 5.443 4.527 0.000 0.000 0.312 6 F C -0.701 174.845 175.800 -0.424 0.000 1.113 6 F CA -0.839 56.942 58.000 -0.366 0.000 0.951 6 F CB 1.454 40.118 39.000 -0.560 0.000 1.344 6 F HN 0.787 nan 8.300 nan 0.000 0.462 7 S N 1.379 116.924 115.700 -0.259 0.000 2.668 7 S HA 0.725 5.195 4.470 0.001 0.000 0.277 7 S C -2.164 172.255 174.600 -0.302 0.000 1.170 7 S CA -0.361 57.723 58.200 -0.193 0.000 0.994 7 S CB 0.323 63.442 63.200 -0.135 0.000 1.051 7 S HN 0.531 nan 8.310 nan 0.000 0.484 8 F N 3.359 123.482 119.950 0.290 0.000 2.403 8 F HA 0.504 5.032 4.527 0.000 0.000 0.355 8 F C 1.188 176.975 175.800 -0.022 0.000 1.119 8 F CA -0.753 57.346 58.000 0.165 0.000 1.007 8 F CB 1.479 40.684 39.000 0.341 0.000 1.194 8 F HN 0.696 nan 8.300 nan 0.000 0.443 9 K N 2.003 122.456 120.400 0.088 0.000 2.432 9 K HA 0.142 4.462 4.320 0.001 0.000 0.196 9 K C 0.216 176.729 176.600 -0.145 0.000 1.038 9 K CA 1.550 57.830 56.287 -0.011 0.000 0.986 9 K CB -0.994 31.507 32.500 0.002 0.000 0.782 9 K HN 0.865 nan 8.250 nan 0.000 0.485 10 N N -2.484 116.056 118.700 -0.267 0.000 3.185 10 N HA 0.528 5.268 4.740 0.001 0.000 0.238 10 N C -1.239 173.916 175.510 -0.592 0.000 1.451 10 N CA -1.013 51.768 53.050 -0.448 0.000 0.888 10 N CB 0.431 38.819 38.487 -0.165 0.000 1.413 10 N HN -0.014 nan 8.380 nan 0.000 0.511 11 F N -0.541 119.372 119.950 -0.062 0.000 2.522 11 F HA 0.480 5.007 4.527 0.001 0.000 0.324 11 F C 0.108 175.769 175.800 -0.233 0.000 1.077 11 F CA -0.913 56.929 58.000 -0.263 0.000 0.944 11 F CB 1.965 40.705 39.000 -0.433 0.000 1.175 11 F HN 0.713 nan 8.300 nan 0.000 0.468 12 N N 0.456 119.100 118.700 -0.092 0.000 2.642 12 N HA 0.397 5.137 4.740 0.001 0.000 0.308 12 N C 0.274 175.705 175.510 -0.131 0.000 1.914 12 N CA 0.215 53.215 53.050 -0.083 0.000 0.893 12 N CB 0.528 38.990 38.487 -0.042 0.000 1.322 12 N HN 0.873 nan 8.380 nan 0.000 0.490 13 S N 1.093 116.678 115.700 -0.193 0.000 4.159 13 S HA -0.370 4.100 4.470 0.001 0.000 0.538 13 S C 1.038 175.545 174.600 -0.155 0.000 1.709 13 S CA 2.509 60.603 58.200 -0.176 0.000 4.084 13 S CB -2.422 60.724 63.200 -0.089 0.000 1.097 13 S HN 1.712 nan 8.310 nan 0.000 0.454 14 S N 1.482 117.132 115.700 -0.084 0.000 2.945 14 S HA 0.361 4.832 4.470 0.001 0.000 0.317 14 S C 0.830 175.409 174.600 -0.036 0.000 0.836 14 S CA 1.342 59.516 58.200 -0.043 0.000 2.148 14 S CB -0.954 62.231 63.200 -0.024 0.000 1.289 14 S HN 2.382 nan 8.310 nan 0.000 0.689 15 S N 0.650 116.352 115.700 0.003 0.000 1.491 15 S HA 0.169 4.640 4.470 0.001 0.000 0.162 15 S C -0.130 174.685 174.600 0.358 0.000 0.631 15 S CA -0.614 57.644 58.200 0.096 0.000 1.580 15 S CB -0.627 62.542 63.200 -0.052 0.000 0.891 15 S HN 0.535 nan 8.310 nan 0.000 0.324 16 F N 2.294 122.180 119.950 -0.107 0.000 2.425 16 F HA 0.613 5.141 4.527 0.001 0.000 0.331 16 F C 0.089 175.862 175.800 -0.046 0.000 1.085 16 F CA -1.390 56.573 58.000 -0.060 0.000 1.028 16 F CB 1.315 40.256 39.000 -0.099 0.000 1.177 16 F HN 0.054 nan 8.300 nan 0.000 0.487 17 I N 4.541 125.204 120.570 0.154 0.000 2.301 17 I HA 0.163 4.334 4.170 0.001 0.000 0.292 17 I C -0.561 175.621 176.117 0.108 0.000 1.046 17 I CA -0.228 61.135 61.300 0.105 0.000 1.282 17 I CB 0.569 38.632 38.000 0.105 0.000 1.409 17 I HN 0.306 nan 8.210 nan 0.000 0.484 18 L N 7.479 128.744 121.223 0.070 0.000 2.292 18 L HA 0.445 4.786 4.340 0.001 0.000 0.284 18 L C -0.139 176.746 176.870 0.024 0.000 1.065 18 L CA -0.456 54.403 54.840 0.032 0.000 0.806 18 L CB 0.822 42.889 42.059 0.014 0.000 1.175 18 L HN 0.574 nan 8.230 nan 0.000 0.431 19 Q N 1.363 121.168 119.800 0.009 0.000 2.433 19 Q HA 0.634 4.974 4.340 0.001 0.000 0.279 19 Q C 0.443 176.440 176.000 -0.006 0.000 1.105 19 Q CA -0.323 55.490 55.803 0.016 0.000 0.815 19 Q CB 2.485 31.255 28.738 0.053 0.000 1.403 19 Q HN 0.804 nan 8.270 nan 0.000 0.435 20 G N 1.747 110.546 108.800 -0.002 0.000 2.574 20 G HA2 -0.321 3.639 3.960 0.001 0.000 0.286 20 G HA3 -0.321 3.639 3.960 0.001 0.000 0.286 20 G C -0.036 174.860 174.900 -0.007 0.000 1.212 20 G CA 0.424 45.521 45.100 -0.005 0.000 0.979 20 G HN 0.776 nan 8.290 nan 0.000 0.557 21 D N 1.955 122.351 120.400 -0.006 0.000 2.340 21 D HA 0.381 5.021 4.640 0.001 0.000 0.220 21 D C 1.528 177.822 176.300 -0.010 0.000 1.039 21 D CA 0.876 54.874 54.000 -0.003 0.000 0.866 21 D CB -0.308 40.497 40.800 0.008 0.000 0.913 21 D HN 0.890 nan 8.370 nan 0.000 0.523 22 A N 0.717 123.523 122.820 -0.024 0.000 2.567 22 A HA 0.268 4.588 4.320 0.001 0.000 0.240 22 A C 0.627 178.192 177.584 -0.032 0.000 1.053 22 A CA 0.633 52.647 52.037 -0.038 0.000 0.755 22 A CB 0.280 19.245 19.000 -0.059 0.000 0.978 22 A HN 0.076 nan 8.150 nan 0.000 0.507 23 T N 1.117 115.647 114.554 -0.039 0.000 2.868 23 T HA 0.524 4.874 4.350 0.001 0.000 0.306 23 T C -1.311 173.355 174.700 -0.057 0.000 1.224 23 T CA -0.369 61.708 62.100 -0.039 0.000 1.012 23 T CB 1.240 70.096 68.868 -0.021 0.000 1.221 23 T HN 0.738 nan 8.240 nan 0.000 0.499 24 V N 3.580 123.458 119.914 -0.060 0.000 2.448 24 V HA 0.841 4.962 4.120 0.001 0.000 0.295 24 V C -0.324 175.752 176.094 -0.029 0.000 1.025 24 V CA -0.514 61.747 62.300 -0.064 0.000 0.859 24 V CB 1.272 33.031 31.823 -0.107 0.000 0.988 24 V HN 1.056 nan 8.190 nan 0.000 0.431 25 S N 2.101 117.797 115.700 -0.007 0.000 2.537 25 S HA 0.563 5.033 4.470 0.001 0.000 0.271 25 S C -0.134 174.473 174.600 0.011 0.000 1.148 25 S CA 0.002 58.202 58.200 -0.000 0.000 0.868 25 S CB 1.895 65.095 63.200 -0.001 0.000 1.115 25 S HN 1.128 nan 8.310 nan 0.000 0.461 26 S N 1.412 117.116 115.700 0.007 0.000 3.587 26 S HA -0.205 4.265 4.470 0.001 0.000 0.337 26 S C 0.740 175.350 174.600 0.015 0.000 1.119 26 S CA 1.695 59.900 58.200 0.008 0.000 0.976 26 S CB -2.518 60.688 63.200 0.009 0.000 0.922 26 S HN 2.542 nan 8.310 nan 0.000 0.503 27 S N -1.965 113.746 115.700 0.017 0.000 3.587 27 S HA -0.312 4.159 4.470 0.001 0.000 0.337 27 S C -0.189 174.457 174.600 0.077 0.000 1.119 27 S CA 1.808 60.023 58.200 0.024 0.000 0.976 27 S CB -1.873 61.323 63.200 -0.008 0.000 0.922 27 S HN 1.337 nan 8.310 nan 0.000 0.503 28 K N -0.613 119.860 120.400 0.122 0.000 2.395 28 K HA 0.797 5.118 4.320 0.001 0.000 0.247 28 K C -0.717 175.993 176.600 0.184 0.000 0.973 28 K CA -1.515 54.912 56.287 0.233 0.000 0.828 28 K CB 1.337 33.916 32.500 0.131 0.000 1.272 28 K HN 0.210 nan 8.250 nan 0.000 0.439 29 L N 2.468 123.795 121.223 0.173 0.000 2.261 29 L HA 0.315 4.656 4.340 0.001 0.000 0.289 29 L C -0.735 176.089 176.870 -0.075 0.000 1.059 29 L CA -0.109 54.655 54.840 -0.127 0.000 0.816 29 L CB 0.350 42.122 42.059 -0.479 0.000 1.191 29 L HN 0.575 nan 8.230 nan 0.000 0.431 30 R N 6.270 126.739 120.500 -0.051 0.000 2.239 30 R HA 0.272 4.612 4.340 0.001 0.000 0.332 30 R C 0.617 176.903 176.300 -0.024 0.000 0.988 30 R CA -0.475 55.615 56.100 -0.015 0.000 0.859 30 R CB 0.905 31.210 30.300 0.007 0.000 1.148 30 R HN 0.772 nan 8.270 nan 0.000 0.482 31 L N 1.014 122.226 121.223 -0.018 0.000 2.109 31 L HA -0.066 4.274 4.340 0.001 0.000 0.207 31 L C 1.184 178.064 176.870 0.016 0.000 1.086 31 L CA 1.227 56.050 54.840 -0.029 0.000 0.760 31 L CB -0.262 41.763 42.059 -0.057 0.000 0.910 31 L HN 0.601 nan 8.230 nan 0.000 0.437 32 T N -2.792 111.816 114.554 0.089 0.000 2.940 32 T HA 0.593 4.943 4.350 0.001 0.000 0.288 32 T C -0.093 174.651 174.700 0.073 0.000 1.033 32 T CA -0.874 61.287 62.100 0.101 0.000 1.033 32 T CB 1.593 70.593 68.868 0.221 0.000 1.079 32 T HN 0.073 nan 8.240 nan 0.000 0.496 33 K N 0.796 121.229 120.400 0.054 0.000 2.382 33 K HA 0.576 4.897 4.320 0.001 0.000 0.275 33 K C -0.269 176.356 176.600 0.041 0.000 1.009 33 K CA -0.543 55.767 56.287 0.039 0.000 0.970 33 K CB 0.017 32.534 32.500 0.029 0.000 0.934 33 K HN 0.705 nan 8.250 nan 0.000 0.479 34 V N 1.666 121.600 119.914 0.034 0.000 2.588 34 V HA 0.691 4.811 4.120 0.001 0.000 0.304 34 V C 0.649 176.759 176.094 0.027 0.000 1.042 34 V CA -0.934 61.387 62.300 0.035 0.000 0.877 34 V CB 1.032 32.879 31.823 0.039 0.000 0.996 34 V HN 1.217 nan 8.190 nan 0.000 0.425 35 K N 1.979 122.394 120.400 0.026 0.000 2.136 35 K HA 0.567 4.887 4.320 0.001 0.000 0.237 35 K C 1.591 178.202 176.600 0.019 0.000 1.048 35 K CA 0.271 56.570 56.287 0.020 0.000 0.880 35 K CB -0.296 32.215 32.500 0.019 0.000 1.105 35 K HN 1.087 nan 8.250 nan 0.000 0.507 36 G N 0.751 109.560 108.800 0.014 0.000 2.440 36 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 36 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 36 G C 1.190 176.098 174.900 0.012 0.000 1.154 36 G CA 1.275 46.382 45.100 0.011 0.000 0.767 36 G HN 0.895 nan 8.290 nan 0.000 0.552 37 N N 0.906 119.615 118.700 0.015 0.000 2.571 37 N HA 0.095 4.835 4.740 0.001 0.000 0.189 37 N C 1.506 177.031 175.510 0.024 0.000 1.154 37 N CA 1.230 54.290 53.050 0.017 0.000 0.907 37 N CB -0.444 38.054 38.487 0.019 0.000 0.977 37 N HN 0.655 nan 8.380 nan 0.000 0.449 38 G N -0.093 108.724 108.800 0.028 0.000 2.136 38 G HA2 -0.231 3.730 3.960 0.001 0.000 0.242 38 G HA3 -0.231 3.730 3.960 0.001 0.000 0.242 38 G C -0.401 174.542 174.900 0.072 0.000 0.989 38 G CA 0.106 45.229 45.100 0.038 0.000 0.682 38 G HN 0.345 nan 8.290 nan 0.000 0.522 39 L N 0.396 121.657 121.223 0.063 0.000 2.322 39 L HA 0.479 4.819 4.340 0.001 0.000 0.279 39 L C -1.853 175.046 176.870 0.049 0.000 1.036 39 L CA -2.403 52.481 54.840 0.073 0.000 0.807 39 L CB 1.634 43.724 42.059 0.052 0.000 1.226 39 L HN -0.133 nan 8.230 nan 0.000 0.433 40 P HA 0.082 nan 4.420 nan 0.000 0.269 40 P C -0.560 176.751 177.300 0.019 0.000 1.215 40 P CA -0.008 63.105 63.100 0.021 0.000 0.780 40 P CB 0.630 32.320 31.700 -0.017 0.000 0.898 41 T N 1.475 116.047 114.554 0.030 0.000 2.952 41 T HA 0.526 4.876 4.350 0.001 0.000 0.286 41 T C -0.019 174.702 174.700 0.034 0.000 1.024 41 T CA -0.564 61.553 62.100 0.028 0.000 1.029 41 T CB 0.333 69.219 68.868 0.030 0.000 1.094 41 T HN 0.131 nan 8.240 nan 0.000 0.515 42 L N 1.005 122.246 121.223 0.029 0.000 2.375 42 L HA 0.391 4.731 4.340 0.001 0.000 0.268 42 L C 0.875 177.764 176.870 0.031 0.000 1.058 42 L CA -0.681 54.178 54.840 0.032 0.000 0.803 42 L CB 1.236 43.312 42.059 0.028 0.000 1.212 42 L HN 0.788 nan 8.230 nan 0.000 0.451 43 S N 0.118 115.837 115.700 0.031 0.000 3.587 43 S HA -0.178 4.292 4.470 0.001 0.000 0.337 43 S C 0.183 174.803 174.600 0.033 0.000 1.119 43 S CA 0.931 59.149 58.200 0.030 0.000 0.976 43 S CB -1.056 62.158 63.200 0.023 0.000 0.922 43 S HN 0.720 nan 8.310 nan 0.000 0.503 44 S N 0.172 115.898 115.700 0.042 0.000 2.585 44 S HA 0.808 5.278 4.470 0.001 0.000 0.277 44 S C -0.429 174.190 174.600 0.033 0.000 1.241 44 S CA -0.595 57.629 58.200 0.040 0.000 1.041 44 S CB 1.119 64.354 63.200 0.058 0.000 0.987 44 S HN 0.542 nan 8.310 nan 0.000 0.512 45 L N 3.501 124.734 121.223 0.018 0.000 2.562 45 L HA 0.772 5.112 4.340 0.001 0.000 0.266 45 L C -0.524 176.339 176.870 -0.013 0.000 0.949 45 L CA -0.146 54.694 54.840 0.001 0.000 0.879 45 L CB 1.486 43.549 42.059 0.008 0.000 1.278 45 L HN 0.827 nan 8.230 nan 0.000 0.404 46 G N 4.249 113.027 108.800 -0.037 0.000 2.667 46 G HA2 0.735 4.695 3.960 0.001 0.000 0.298 46 G HA3 0.735 4.695 3.960 0.001 0.000 0.298 46 G C -1.781 173.058 174.900 -0.103 0.000 1.377 46 G CA -0.687 44.381 45.100 -0.053 0.000 0.964 46 G HN 0.555 nan 8.290 nan 0.000 0.493 47 R N -0.257 120.164 120.500 -0.132 0.000 2.771 47 R HA 0.808 5.148 4.340 0.001 0.000 0.274 47 R C -1.211 174.875 176.300 -0.356 0.000 0.987 47 R CA -0.980 54.948 56.100 -0.286 0.000 0.908 47 R CB 2.697 32.870 30.300 -0.212 0.000 1.213 47 R HN 0.839 nan 8.270 nan 0.000 0.468 48 A N 2.259 124.686 122.820 -0.654 0.000 2.437 48 A HA 0.747 5.068 4.320 0.001 0.000 0.293 48 A C -1.582 175.493 177.584 -0.847 0.000 1.038 48 A CA -0.568 51.191 52.037 -0.463 0.000 0.708 48 A CB 0.917 19.842 19.000 -0.126 0.000 1.251 48 A HN 0.503 nan 8.150 nan 0.000 0.409 49 F N 0.412 120.257 119.950 -0.175 0.000 2.577 49 F HA 0.514 5.042 4.527 0.000 0.000 0.318 49 F C -0.188 175.494 175.800 -0.196 0.000 1.065 49 F CA -0.784 57.097 58.000 -0.197 0.000 0.929 49 F CB 1.408 40.313 39.000 -0.158 0.000 1.237 49 F HN 0.621 nan 8.300 nan 0.000 0.468 50 Y N 1.480 121.758 120.300 -0.037 0.000 2.526 50 Y HA 0.122 4.672 4.550 0.000 0.000 0.330 50 Y C 1.606 177.465 175.900 -0.068 0.000 1.156 50 Y CA -0.212 57.772 58.100 -0.193 0.000 1.419 50 Y CB 1.191 39.507 38.460 -0.240 0.000 1.250 50 Y HN 0.657 nan 8.280 nan 0.000 0.540 51 S N 1.965 117.390 115.700 -0.457 0.000 2.507 51 S HA -0.068 4.402 4.470 0.001 0.000 0.235 51 S C 0.747 175.122 174.600 -0.375 0.000 0.988 51 S CA 0.489 58.492 58.200 -0.328 0.000 0.944 51 S CB -0.344 62.706 63.200 -0.250 0.000 0.762 51 S HN 0.540 nan 8.310 nan 0.000 0.526 52 S N 2.489 117.821 115.700 -0.613 0.000 2.433 52 S HA 0.611 5.081 4.470 0.001 0.000 0.310 52 S C -2.905 171.691 174.600 -0.006 0.000 1.097 52 S CA -1.877 56.162 58.200 -0.268 0.000 1.103 52 S CB 0.727 63.787 63.200 -0.233 0.000 0.992 52 S HN 0.099 nan 8.310 nan 0.000 0.469 53 P HA 0.211 nan 4.420 nan 0.000 0.269 53 P C -1.003 176.375 177.300 0.130 0.000 1.217 53 P CA -0.208 62.923 63.100 0.052 0.000 0.783 53 P CB 0.304 32.032 31.700 0.047 0.000 0.898 54 I N 1.170 121.784 120.570 0.073 0.000 2.509 54 I HA 0.245 4.416 4.170 0.001 0.000 0.293 54 I C 0.200 176.281 176.117 -0.059 0.000 1.020 54 I CA -0.420 60.904 61.300 0.040 0.000 1.088 54 I CB 1.714 39.674 38.000 -0.067 0.000 1.267 54 I HN 0.258 nan 8.210 nan 0.000 0.430 55 Q N 5.420 125.135 119.800 -0.142 0.000 2.337 55 Q HA 0.278 4.618 4.340 0.001 0.000 0.255 55 Q C 0.241 176.080 176.000 -0.268 0.000 0.997 55 Q CA -0.286 55.213 55.803 -0.507 0.000 0.925 55 Q CB 0.749 29.132 28.738 -0.592 0.000 1.212 55 Q HN 0.553 nan 8.270 nan 0.000 0.436 56 I N 4.406 124.803 120.570 -0.289 0.000 2.500 56 I HA -0.043 4.127 4.170 0.001 0.000 0.252 56 I C 0.387 176.586 176.117 0.136 0.000 1.142 56 I CA 1.082 62.364 61.300 -0.029 0.000 1.451 56 I CB -1.006 37.013 38.000 0.032 0.000 1.093 56 I HN 0.617 nan 8.210 nan 0.000 0.430 57 Y N -2.034 118.221 120.300 -0.076 0.000 2.713 57 Y HA 0.608 5.159 4.550 0.001 0.000 0.335 57 Y C -1.116 174.736 175.900 -0.080 0.000 1.222 57 Y CA -1.778 56.304 58.100 -0.031 0.000 1.061 57 Y CB 0.750 39.219 38.460 0.015 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.120 121.614 120.400 0.155 0.000 2.440 58 D HA 0.278 4.918 4.640 0.001 0.000 0.239 58 D C 0.650 177.060 176.300 0.184 0.000 1.084 58 D CA 0.283 54.322 54.000 0.065 0.000 0.843 58 D CB 2.083 42.911 40.800 0.046 0.000 1.097 58 D HN 0.977 nan 8.370 nan 0.000 0.531 59 K N 1.790 122.301 120.400 0.185 0.000 2.063 59 K HA -0.174 4.147 4.320 0.001 0.000 0.208 59 K C 1.883 178.553 176.600 0.118 0.000 1.048 59 K CA 2.180 58.589 56.287 0.203 0.000 0.928 59 K CB -0.994 31.611 32.500 0.176 0.000 0.713 59 K HN 0.562 nan 8.250 nan 0.000 0.442 60 S N 0.139 115.892 115.700 0.087 0.000 2.461 60 S HA -0.108 4.362 4.470 0.001 0.000 0.228 60 S C 2.064 176.698 174.600 0.057 0.000 1.005 60 S CA 1.654 59.892 58.200 0.064 0.000 0.942 60 S CB -0.381 62.851 63.200 0.053 0.000 0.776 60 S HN 0.774 nan 8.310 nan 0.000 0.514 61 T N -3.745 110.847 114.554 0.063 0.000 3.023 61 T HA 0.530 4.880 4.350 0.001 0.000 0.253 61 T C 1.596 176.330 174.700 0.057 0.000 1.038 61 T CA 0.598 62.730 62.100 0.053 0.000 0.962 61 T CB -0.009 68.889 68.868 0.049 0.000 1.018 61 T HN 1.086 nan 8.240 nan 0.000 0.521 62 G N 1.644 110.488 108.800 0.074 0.000 2.189 62 G HA2 -0.128 3.832 3.960 0.001 0.000 0.267 62 G HA3 -0.128 3.832 3.960 0.001 0.000 0.267 62 G C 0.377 175.321 174.900 0.074 0.000 0.975 62 G CA 0.030 45.169 45.100 0.065 0.000 0.644 62 G HN 1.272 nan 8.290 nan 0.000 0.537 63 A N -0.458 122.415 122.820 0.089 0.000 2.440 63 A HA 0.651 4.971 4.320 0.001 0.000 0.251 63 A C 0.289 177.959 177.584 0.144 0.000 1.089 63 A CA 0.518 52.611 52.037 0.093 0.000 0.779 63 A CB 1.032 20.078 19.000 0.077 0.000 1.022 63 A HN 1.184 nan 8.150 nan 0.000 0.492 64 V N 2.088 122.086 119.914 0.139 0.000 2.487 64 V HA 0.587 4.707 4.120 0.001 0.000 0.298 64 V C 0.662 176.881 176.094 0.209 0.000 1.028 64 V CA -0.379 62.044 62.300 0.206 0.000 0.860 64 V CB 1.262 33.195 31.823 0.183 0.000 0.991 64 V HN 1.230 nan 8.190 nan 0.000 0.427 65 A N 3.640 126.621 122.820 0.269 0.000 2.351 65 A HA 0.700 5.020 4.320 0.001 0.000 0.257 65 A C 0.368 178.162 177.584 0.350 0.000 1.087 65 A CA -0.088 52.114 52.037 0.275 0.000 0.798 65 A CB 0.488 19.663 19.000 0.292 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.546 117.371 115.700 0.208 0.000 2.472 66 S HA 0.759 5.229 4.470 0.001 0.000 0.303 66 S C -0.751 173.904 174.600 0.092 0.000 1.099 66 S CA -0.441 57.786 58.200 0.045 0.000 1.077 66 S CB 0.610 63.760 63.200 -0.084 0.000 1.031 66 S HN 0.731 nan 8.310 nan 0.000 0.487 67 W N 0.425 121.713 121.300 -0.020 0.000 3.018 67 W HA 0.846 5.507 4.660 0.000 0.000 0.352 67 W C -1.393 174.948 176.519 -0.298 0.000 1.230 67 W CA -1.349 55.854 57.345 -0.238 0.000 1.162 67 W CB 1.063 30.412 29.460 -0.186 0.000 1.483 67 W HN 0.759 nan 8.180 nan 0.000 0.584 68 A N 0.975 123.655 122.820 -0.232 0.000 2.574 68 A HA 0.695 5.015 4.320 0.001 0.000 0.297 68 A C -1.528 175.896 177.584 -0.268 0.000 1.062 68 A CA -0.463 51.379 52.037 -0.325 0.000 0.686 68 A CB 1.912 20.465 19.000 -0.746 0.000 1.285 68 A HN 0.672 nan 8.150 nan 0.000 0.403 69 T N 0.359 114.946 114.554 0.056 0.000 2.916 69 T HA 0.771 5.121 4.350 0.001 0.000 0.305 69 T C -0.900 174.007 174.700 0.345 0.000 1.119 69 T CA 0.302 62.571 62.100 0.281 0.000 1.008 69 T CB 1.231 70.331 68.868 0.387 0.000 1.129 69 T HN 1.972 nan 8.240 nan 0.000 0.480 70 S N 2.899 118.914 115.700 0.525 0.000 2.540 70 S HA 0.924 5.394 4.470 0.001 0.000 0.275 70 S C -1.170 173.819 174.600 0.648 0.000 1.123 70 S CA -0.840 57.600 58.200 0.399 0.000 0.907 70 S CB 1.368 64.740 63.200 0.286 0.000 1.081 70 S HN 0.915 nan 8.310 nan 0.000 0.476 71 F N -1.731 118.409 119.950 0.316 0.000 2.693 71 F HA 0.808 5.336 4.527 0.000 0.000 0.309 71 F C -1.087 174.801 175.800 0.146 0.000 1.129 71 F CA -0.901 57.301 58.000 0.338 0.000 0.948 71 F CB 1.128 40.372 39.000 0.407 0.000 1.315 71 F HN 0.473 nan 8.300 nan 0.000 0.447 72 T N 1.947 116.681 114.554 0.300 0.000 2.779 72 T HA 0.805 5.155 4.350 0.001 0.000 0.280 72 T C -0.464 174.351 174.700 0.192 0.000 0.987 72 T CA -0.372 61.803 62.100 0.125 0.000 0.966 72 T CB 1.229 70.166 68.868 0.115 0.000 0.933 72 T HN 0.965 nan 8.240 nan 0.000 0.442 73 A N 3.389 126.274 122.820 0.108 0.000 2.356 73 A HA 0.834 5.154 4.320 0.001 0.000 0.323 73 A C -0.470 177.185 177.584 0.119 0.000 1.119 73 A CA -0.849 51.263 52.037 0.125 0.000 0.790 73 A CB 1.167 20.246 19.000 0.131 0.000 1.273 73 A HN 0.681 nan 8.150 nan 0.000 0.452 74 N N 1.448 120.224 118.700 0.127 0.000 2.480 74 N HA 0.444 5.184 4.740 0.001 0.000 0.289 74 N C -1.881 173.719 175.510 0.149 0.000 1.073 74 N CA -0.186 52.951 53.050 0.145 0.000 0.885 74 N CB 1.105 39.657 38.487 0.108 0.000 1.421 74 N HN 0.562 nan 8.380 nan 0.000 0.503 75 I N 3.586 124.270 120.570 0.190 0.000 2.382 75 I HA 0.341 4.512 4.170 0.001 0.000 0.286 75 I C -0.991 175.224 176.117 0.163 0.000 1.002 75 I CA -0.842 60.541 61.300 0.139 0.000 1.135 75 I CB 1.184 39.314 38.000 0.218 0.000 1.288 75 I HN 0.378 nan 8.210 nan 0.000 0.448 76 F N 7.238 127.155 119.950 -0.055 0.000 2.445 76 F HA 0.727 5.254 4.527 0.001 0.000 0.348 76 F C -0.333 175.422 175.800 -0.075 0.000 1.125 76 F CA -0.870 57.099 58.000 -0.051 0.000 0.983 76 F CB 1.219 40.196 39.000 -0.038 0.000 1.198 76 F HN 0.420 nan 8.300 nan 0.000 0.436 77 A N 8.243 130.619 122.820 -0.741 0.000 2.256 77 A HA 0.561 4.881 4.320 0.001 0.000 0.317 77 A C -2.109 174.893 177.584 -0.969 0.000 1.318 77 A CA -1.641 49.993 52.037 -0.671 0.000 0.894 77 A CB 0.526 19.320 19.000 -0.343 0.000 1.165 77 A HN 0.628 nan 8.150 nan 0.000 0.525 78 P HA -0.159 nan 4.420 nan 0.000 0.216 78 P C 0.304 177.406 177.300 -0.330 0.000 1.154 78 P CA 1.372 64.127 63.100 -0.573 0.000 0.865 78 P CB 0.215 31.757 31.700 -0.263 0.000 0.789 79 N N -1.677 116.845 118.700 -0.297 0.000 2.626 79 N HA 0.191 4.931 4.740 0.001 0.000 0.242 79 N C 1.078 176.453 175.510 -0.224 0.000 1.005 79 N CA -0.012 52.908 53.050 -0.216 0.000 0.905 79 N CB 0.572 38.936 38.487 -0.205 0.000 1.128 79 N HN -0.206 nan 8.380 nan 0.000 0.512 80 K N 1.438 121.725 120.400 -0.188 0.000 2.052 80 K HA -0.213 4.107 4.320 0.001 0.000 0.215 80 K C 1.790 178.308 176.600 -0.135 0.000 1.053 80 K CA 2.508 58.699 56.287 -0.161 0.000 0.934 80 K CB -1.423 31.007 32.500 -0.117 0.000 0.717 80 K HN 0.739 nan 8.250 nan 0.000 0.450 81 S N -0.612 115.017 115.700 -0.118 0.000 2.595 81 S HA 0.030 4.501 4.470 0.001 0.000 0.235 81 S C 1.801 176.335 174.600 -0.110 0.000 0.974 81 S CA 1.145 59.293 58.200 -0.088 0.000 0.942 81 S CB -0.067 63.094 63.200 -0.065 0.000 0.766 81 S HN 0.518 nan 8.310 nan 0.000 0.536 82 S N 1.731 117.298 115.700 -0.222 0.000 2.578 82 S HA 0.253 4.724 4.470 0.001 0.000 0.231 82 S C 0.579 175.005 174.600 -0.291 0.000 0.994 82 S CA -0.127 57.785 58.200 -0.480 0.000 0.956 82 S CB -0.507 62.314 63.200 -0.631 0.000 0.870 82 S HN 0.691 nan 8.310 nan 0.000 0.494 83 S N 1.735 117.377 115.700 -0.097 0.000 2.563 83 S HA 0.584 5.054 4.470 0.001 0.000 0.294 83 S C -0.026 174.680 174.600 0.176 0.000 1.279 83 S CA 0.066 58.261 58.200 -0.009 0.000 1.069 83 S CB 0.716 63.900 63.200 -0.026 0.000 0.828 83 S HN 0.844 nan 8.310 nan 0.000 0.497 84 A N 2.149 125.063 122.820 0.157 0.000 2.594 84 A HA 0.590 4.911 4.320 0.001 0.000 0.296 84 A C -0.093 177.632 177.584 0.235 0.000 1.061 84 A CA -0.713 51.452 52.037 0.213 0.000 0.689 84 A CB 1.012 20.048 19.000 0.061 0.000 1.280 84 A HN 0.718 nan 8.150 nan 0.000 0.406 85 D N 0.041 120.600 120.400 0.265 0.000 2.455 85 D HA 0.415 5.055 4.640 0.001 0.000 0.228 85 D C 0.845 177.321 176.300 0.292 0.000 1.070 85 D CA 1.729 55.875 54.000 0.243 0.000 0.881 85 D CB 1.350 42.241 40.800 0.151 0.000 1.087 85 D HN 1.423 nan 8.370 nan 0.000 0.498 86 G N 0.824 109.806 108.800 0.302 0.000 2.361 86 G HA2 0.108 4.069 3.960 0.001 0.000 0.331 86 G HA3 0.108 4.069 3.960 0.001 0.000 0.331 86 G C -1.825 173.101 174.900 0.043 0.000 1.324 86 G CA -0.617 44.676 45.100 0.321 0.000 0.984 86 G HN 0.111 nan 8.290 nan 0.000 0.586 87 I N -0.089 120.620 120.570 0.232 0.000 2.730 87 I HA 0.839 5.009 4.170 0.001 0.000 0.298 87 I C -0.216 176.107 176.117 0.343 0.000 1.089 87 I CA -0.946 60.459 61.300 0.175 0.000 1.041 87 I CB 1.927 40.074 38.000 0.244 0.000 1.235 87 I HN 1.598 nan 8.210 nan 0.000 0.423 88 A N 5.672 128.649 122.820 0.263 0.000 2.449 88 A HA 0.618 4.938 4.320 0.001 0.000 0.302 88 A C -1.666 176.080 177.584 0.270 0.000 1.048 88 A CA -0.433 51.787 52.037 0.306 0.000 0.708 88 A CB 1.231 20.323 19.000 0.153 0.000 1.274 88 A HN 0.634 nan 8.150 nan 0.000 0.410 89 F N 2.371 122.456 119.950 0.226 0.000 2.411 89 F HA 0.692 5.219 4.527 0.000 0.000 0.350 89 F C 0.188 175.980 175.800 -0.013 0.000 1.114 89 F CA -0.198 57.788 58.000 -0.023 0.000 1.135 89 F CB 0.962 40.073 39.000 0.185 0.000 1.120 89 F HN 0.847 nan 8.300 nan 0.000 0.495 90 A N 5.924 128.205 122.820 -0.900 0.000 2.498 90 A HA 0.805 5.126 4.320 0.001 0.000 0.298 90 A C -2.051 175.154 177.584 -0.630 0.000 1.075 90 A CA -0.753 50.944 52.037 -0.567 0.000 0.714 90 A CB 1.394 20.229 19.000 -0.275 0.000 1.299 90 A HN 0.691 nan 8.150 nan 0.000 0.407 91 L N 1.685 122.679 121.223 -0.381 0.000 2.316 91 L HA 0.621 4.962 4.340 0.001 0.000 0.280 91 L C 0.040 176.768 176.870 -0.238 0.000 1.006 91 L CA -0.389 54.260 54.840 -0.319 0.000 0.836 91 L CB 1.426 43.335 42.059 -0.250 0.000 1.221 91 L HN 0.727 nan 8.230 nan 0.000 0.418 92 V N 1.391 121.133 119.914 -0.287 0.000 3.126 92 V HA 0.808 4.929 4.120 0.001 0.000 0.314 92 V C -2.710 173.213 176.094 -0.285 0.000 1.138 92 V CA -2.867 59.258 62.300 -0.290 0.000 1.034 92 V CB 2.105 33.704 31.823 -0.373 0.000 1.075 92 V HN 0.410 nan 8.190 nan 0.000 0.442 93 P HA 0.182 nan 4.420 nan 0.000 0.265 93 P C 1.138 178.293 177.300 -0.242 0.000 1.193 93 P CA 0.196 63.186 63.100 -0.183 0.000 0.765 93 P CB 0.897 32.511 31.700 -0.144 0.000 0.823 94 V N 3.874 123.671 119.914 -0.196 0.000 2.233 94 V HA -0.282 3.838 4.120 0.001 0.000 0.252 94 V C 2.233 178.184 176.094 -0.239 0.000 1.063 94 V CA 2.811 64.981 62.300 -0.216 0.000 1.032 94 V CB -1.607 30.124 31.823 -0.153 0.000 0.645 94 V HN 0.872 nan 8.190 nan 0.000 0.446 95 G N -1.147 107.542 108.800 -0.186 0.000 2.985 95 G HA2 -0.009 3.951 3.960 0.001 0.000 0.209 95 G HA3 -0.009 3.951 3.960 0.001 0.000 0.209 95 G C 0.699 175.493 174.900 -0.177 0.000 1.165 95 G CA 0.649 45.649 45.100 -0.166 0.000 0.776 95 G HN 0.484 nan 8.290 nan 0.000 0.541 96 S N -0.003 115.562 115.700 -0.227 0.000 2.817 96 S HA -0.050 4.420 4.470 0.001 0.000 0.333 96 S C 0.210 174.711 174.600 -0.165 0.000 1.227 96 S CA 0.240 58.311 58.200 -0.216 0.000 1.027 96 S CB 0.558 63.579 63.200 -0.299 0.000 0.732 96 S HN 0.451 nan 8.310 nan 0.000 0.499 97 E N 3.988 124.122 120.200 -0.110 0.000 2.222 97 E HA 0.580 4.930 4.350 0.001 0.000 0.267 97 E C -2.478 174.092 176.600 -0.050 0.000 0.963 97 E CA -2.193 54.169 56.400 -0.063 0.000 0.837 97 E CB 0.985 30.651 29.700 -0.057 0.000 1.183 97 E HN 0.395 nan 8.360 nan 0.000 0.403 98 P HA 0.014 nan 4.420 nan 0.000 0.266 98 P C -0.850 176.423 177.300 -0.044 0.000 1.193 98 P CA 0.069 63.158 63.100 -0.018 0.000 0.770 98 P CB 0.603 32.300 31.700 -0.005 0.000 0.836 99 K N 0.459 120.826 120.400 -0.054 0.000 2.415 99 K HA 0.471 4.791 4.320 0.001 0.000 0.275 99 K C 0.183 176.753 176.600 -0.049 0.000 1.019 99 K CA -0.473 55.772 56.287 -0.070 0.000 1.173 99 K CB -0.216 32.227 32.500 -0.095 0.000 1.602 99 K HN 0.267 nan 8.250 nan 0.000 0.717 100 S N 0.829 116.480 115.700 -0.082 0.000 2.573 100 S HA 0.049 4.519 4.470 0.001 0.000 0.277 100 S C 0.287 174.950 174.600 0.105 0.000 1.346 100 S CA -0.359 57.804 58.200 -0.062 0.000 1.034 100 S CB -0.321 62.666 63.200 -0.355 0.000 0.879 100 S HN 0.610 nan 8.310 nan 0.000 0.528 101 N N 0.333 119.113 118.700 0.133 0.000 2.514 101 N HA 0.462 5.202 4.740 0.001 0.000 0.299 101 N C 0.670 176.320 175.510 0.234 0.000 1.292 101 N CA -0.312 52.828 53.050 0.150 0.000 0.963 101 N CB 0.260 38.799 38.487 0.087 0.000 1.124 101 N HN 0.514 nan 8.380 nan 0.000 0.580 102 S N -1.168 114.620 115.700 0.147 0.000 4.112 102 S HA -0.301 4.170 4.470 0.001 0.000 0.602 102 S C 1.470 176.169 174.600 0.165 0.000 1.939 102 S CA 1.594 59.867 58.200 0.122 0.000 4.230 102 S CB -2.075 61.183 63.200 0.098 0.000 0.245 102 S HN 1.051 nan 8.310 nan 0.000 0.530 103 G N -0.286 108.618 108.800 0.174 0.000 2.499 103 G HA2 -0.072 3.888 3.960 0.001 0.000 0.221 103 G HA3 -0.072 3.888 3.960 0.001 0.000 0.221 103 G C 0.970 175.914 174.900 0.073 0.000 1.109 103 G CA 1.311 46.532 45.100 0.202 0.000 0.749 103 G HN 0.543 nan 8.290 nan 0.000 0.568 104 F N -0.175 119.910 119.950 0.226 0.000 2.797 104 F HA 0.356 4.883 4.527 0.000 0.000 0.302 104 F C 1.425 177.295 175.800 0.116 0.000 1.130 104 F CA -0.237 57.843 58.000 0.134 0.000 1.387 104 F CB 0.083 39.133 39.000 0.084 0.000 1.107 104 F HN -0.091 nan 8.300 nan 0.000 0.577 105 L N 0.005 121.360 121.223 0.220 0.000 4.312 105 L HA -0.354 3.986 4.340 0.001 0.000 0.427 105 L C 1.508 178.413 176.870 0.058 0.000 1.149 105 L CA 0.633 55.545 54.840 0.120 0.000 0.978 105 L CB -2.316 39.816 42.059 0.122 0.000 1.963 105 L HN 0.499 nan 8.230 nan 0.000 0.970 106 G N -1.109 107.741 108.800 0.084 0.000 2.162 106 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 106 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 106 G C 0.535 175.396 174.900 -0.065 0.000 0.976 106 G CA 0.810 45.918 45.100 0.013 0.000 0.655 106 G HN 0.942 nan 8.290 nan 0.000 0.533 107 V N -4.689 115.141 119.914 -0.139 0.000 3.562 107 V HA 0.736 4.857 4.120 0.001 0.000 0.270 107 V C 0.654 176.337 176.094 -0.686 0.000 1.418 107 V CA 0.152 62.190 62.300 -0.436 0.000 1.033 107 V CB -0.222 31.227 31.823 -0.625 0.000 0.820 107 V HN 0.263 nan 8.190 nan 0.000 0.441 108 F N 0.338 120.309 119.950 0.035 0.000 2.640 108 F HA 0.721 5.248 4.527 0.001 0.000 0.324 108 F C 0.746 176.490 175.800 -0.094 0.000 1.077 108 F CA -1.053 56.949 58.000 0.003 0.000 0.965 108 F CB 1.585 40.614 39.000 0.048 0.000 1.351 108 F HN -0.246 nan 8.300 nan 0.000 0.487 109 D N -0.788 119.619 120.400 0.012 0.000 2.473 109 D HA 0.113 4.753 4.640 0.001 0.000 0.230 109 D C 0.128 176.125 176.300 -0.504 0.000 1.097 109 D CA 0.744 54.513 54.000 -0.384 0.000 0.861 109 D CB 0.832 41.500 40.800 -0.220 0.000 1.114 109 D HN 0.420 nan 8.370 nan 0.000 0.500 110 S N 0.078 115.733 115.700 -0.076 0.000 2.705 110 S HA 0.324 4.794 4.470 0.001 0.000 0.280 110 S C -0.538 174.091 174.600 0.048 0.000 1.174 110 S CA -0.721 57.528 58.200 0.082 0.000 0.823 110 S CB 2.014 65.218 63.200 0.007 0.000 1.162 110 S HN -0.086 nan 8.310 nan 0.000 0.487 111 D N -0.140 120.265 120.400 0.009 0.000 2.388 111 D HA 0.209 4.849 4.640 0.001 0.000 0.221 111 D C -0.190 176.087 176.300 -0.038 0.000 1.133 111 D CA -0.113 53.804 54.000 -0.139 0.000 0.831 111 D CB 0.040 40.812 40.800 -0.046 0.000 0.962 111 D HN 0.262 nan 8.370 nan 0.000 0.502 112 V N 1.753 121.660 119.914 -0.012 0.000 2.398 112 V HA 0.139 4.259 4.120 0.001 0.000 0.286 112 V C -0.551 175.552 176.094 0.016 0.000 1.026 112 V CA -1.251 61.066 62.300 0.027 0.000 0.868 112 V CB 1.069 32.917 31.823 0.042 0.000 0.982 112 V HN 0.137 nan 8.190 nan 0.000 0.443 113 Y N 4.368 124.633 120.300 -0.059 0.000 2.865 113 Y HA 0.061 4.611 4.550 0.001 0.000 0.338 113 Y C 0.210 176.092 175.900 -0.031 0.000 1.269 113 Y CA 0.688 58.752 58.100 -0.059 0.000 1.585 113 Y CB 0.256 38.691 38.460 -0.042 0.000 1.224 113 Y HN 0.753 nan 8.280 nan 0.000 0.554 114 D N 5.264 125.301 120.400 -0.604 0.000 2.358 114 D HA 0.093 4.733 4.640 0.001 0.000 0.253 114 D C 0.416 176.390 176.300 -0.544 0.000 1.288 114 D CA -0.460 53.294 54.000 -0.411 0.000 0.950 114 D CB 0.261 40.952 40.800 -0.182 0.000 1.197 114 D HN 0.696 nan 8.370 nan 0.000 0.550 115 N N 1.512 119.861 118.700 -0.584 0.000 2.258 115 N HA -0.234 4.506 4.740 0.001 0.000 0.187 115 N C 1.542 176.965 175.510 -0.144 0.000 1.012 115 N CA 1.978 54.834 53.050 -0.324 0.000 0.870 115 N CB 0.267 38.739 38.487 -0.025 0.000 0.977 115 N HN 0.335 nan 8.380 nan 0.000 0.434 116 S N -1.050 114.582 115.700 -0.114 0.000 2.469 116 S HA -0.013 4.458 4.470 0.001 0.000 0.238 116 S C 1.984 176.545 174.600 -0.066 0.000 0.998 116 S CA 0.710 58.871 58.200 -0.066 0.000 0.957 116 S CB -0.474 62.695 63.200 -0.052 0.000 0.764 116 S HN 0.417 nan 8.310 nan 0.000 0.514 117 A N 0.865 123.637 122.820 -0.080 0.000 2.015 117 A HA 0.005 4.325 4.320 0.001 0.000 0.219 117 A C 1.233 178.794 177.584 -0.039 0.000 1.163 117 A CA 1.019 53.031 52.037 -0.042 0.000 0.646 117 A CB -0.563 18.454 19.000 0.029 0.000 0.806 117 A HN 0.449 nan 8.150 nan 0.000 0.448 118 Q N -0.183 119.597 119.800 -0.035 0.000 2.435 118 Q HA -0.150 4.191 4.340 0.001 0.000 0.312 118 Q C -0.751 175.239 176.000 -0.018 0.000 1.333 118 Q CA 1.506 57.299 55.803 -0.015 0.000 0.883 118 Q CB -2.506 26.218 28.738 -0.024 0.000 1.170 118 Q HN 0.598 nan 8.270 nan 0.000 0.443 119 T N -0.814 113.757 114.554 0.030 0.000 2.916 119 T HA 0.662 5.012 4.350 0.001 0.000 0.298 119 T C -0.314 174.485 174.700 0.165 0.000 1.031 119 T CA -0.504 61.604 62.100 0.014 0.000 0.993 119 T CB 2.508 71.289 68.868 -0.144 0.000 1.045 119 T HN 0.009 nan 8.240 nan 0.000 0.454 120 V N 1.918 121.893 119.914 0.102 0.000 2.735 120 V HA 0.967 5.088 4.120 0.001 0.000 0.310 120 V C -0.421 175.764 176.094 0.152 0.000 1.061 120 V CA -0.660 61.753 62.300 0.190 0.000 0.913 120 V CB 1.757 33.671 31.823 0.151 0.000 1.005 120 V HN 1.156 nan 8.190 nan 0.000 0.428 121 A N 3.418 126.388 122.820 0.249 0.000 2.594 121 A HA 0.873 5.194 4.320 0.001 0.000 0.295 121 A C -1.548 176.177 177.584 0.236 0.000 1.071 121 A CA -0.539 51.616 52.037 0.196 0.000 0.685 121 A CB 2.117 21.206 19.000 0.150 0.000 1.285 121 A HN 0.645 nan 8.150 nan 0.000 0.405 122 V N 2.402 122.474 119.914 0.265 0.000 2.357 122 V HA 0.438 4.558 4.120 0.001 0.000 0.284 122 V C -0.016 176.075 176.094 -0.005 0.000 1.018 122 V CA -0.315 62.078 62.300 0.154 0.000 0.841 122 V CB 1.105 33.100 31.823 0.287 0.000 0.991 122 V HN 1.002 nan 8.190 nan 0.000 0.437 123 E N 4.106 124.186 120.200 -0.200 0.000 2.212 123 E HA 0.666 5.016 4.350 0.001 0.000 0.270 123 E C -1.581 174.584 176.600 -0.726 0.000 0.956 123 E CA -0.741 55.523 56.400 -0.227 0.000 0.825 123 E CB 1.780 31.483 29.700 0.006 0.000 1.167 123 E HN 0.414 nan 8.360 nan 0.000 0.400 124 F N 1.287 121.276 119.950 0.066 0.000 2.564 124 F HA 0.212 4.739 4.527 0.001 0.000 0.368 124 F C -0.341 175.589 175.800 0.216 0.000 1.127 124 F CA -0.949 57.030 58.000 -0.034 0.000 1.170 124 F CB 1.145 40.021 39.000 -0.207 0.000 1.397 124 F HN 0.424 nan 8.300 nan 0.000 0.493 125 D N 1.720 122.196 120.400 0.126 0.000 2.336 125 D HA 0.088 4.728 4.640 0.001 0.000 0.249 125 D C 1.189 177.592 176.300 0.171 0.000 1.213 125 D CA 0.268 54.294 54.000 0.043 0.000 0.870 125 D CB 1.364 41.881 40.800 -0.472 0.000 1.076 125 D HN 0.568 nan 8.370 nan 0.000 0.483 126 T N 0.937 115.664 114.554 0.287 0.000 3.060 126 T HA 0.136 4.487 4.350 0.001 0.000 0.249 126 T C 0.484 175.323 174.700 0.232 0.000 1.079 126 T CA -0.322 61.896 62.100 0.196 0.000 1.013 126 T CB -0.021 68.973 68.868 0.209 0.000 0.975 126 T HN 0.248 nan 8.240 nan 0.000 0.518 127 F N 1.770 121.794 119.950 0.124 0.000 2.518 127 F HA 0.628 5.155 4.527 0.000 0.000 0.323 127 F C -0.313 175.558 175.800 0.118 0.000 1.129 127 F CA -1.187 56.886 58.000 0.121 0.000 0.920 127 F CB 2.174 41.259 39.000 0.141 0.000 1.160 127 F HN -0.074 nan 8.300 nan 0.000 0.440 128 S N 5.049 120.349 115.700 -0.668 0.000 2.416 128 S HA 0.267 4.738 4.470 0.001 0.000 0.302 128 S C -0.561 173.573 174.600 -0.777 0.000 1.120 128 S CA -0.481 57.412 58.200 -0.511 0.000 1.067 128 S CB -0.777 62.212 63.200 -0.350 0.000 1.057 128 S HN 0.689 nan 8.310 nan 0.000 0.518 129 N N 3.066 121.475 118.700 -0.485 0.000 2.401 129 N HA 0.124 4.864 4.740 0.001 0.000 0.255 129 N C 1.457 176.531 175.510 -0.727 0.000 1.110 129 N CA -0.157 52.524 53.050 -0.615 0.000 0.949 129 N CB 1.259 39.196 38.487 -0.917 0.000 1.110 129 N HN 0.651 nan 8.380 nan 0.000 0.490 130 T N -1.512 112.734 114.554 -0.513 0.000 2.849 130 T HA -0.172 4.179 4.350 0.001 0.000 0.270 130 T C 0.955 175.448 174.700 -0.345 0.000 1.066 130 T CA 1.062 62.941 62.100 -0.368 0.000 1.130 130 T CB -0.009 68.713 68.868 -0.244 0.000 0.864 130 T HN 0.318 nan 8.240 nan 0.000 0.481 131 D N 0.333 120.459 120.400 -0.457 0.000 2.363 131 D HA 0.068 4.708 4.640 0.001 0.000 0.220 131 D C 0.987 177.263 176.300 -0.039 0.000 0.994 131 D CA 0.677 54.545 54.000 -0.221 0.000 0.890 131 D CB 0.016 40.749 40.800 -0.112 0.000 0.906 131 D HN 0.935 nan 8.370 nan 0.000 0.530 132 W N -1.026 120.246 121.300 -0.046 0.000 1.320 132 W HA 0.310 4.971 4.660 0.000 0.000 0.188 132 W C -0.575 175.901 176.519 -0.072 0.000 0.754 132 W CA -0.435 56.880 57.345 -0.050 0.000 0.819 132 W CB -0.024 29.409 29.460 -0.045 0.000 0.850 132 W HN -0.398 nan 8.180 nan 0.000 0.474 133 D N 2.096 122.400 120.400 -0.161 0.000 2.332 133 D HA 0.443 5.084 4.640 0.001 0.000 0.252 133 D C -2.105 174.084 176.300 -0.186 0.000 1.050 133 D CA -1.377 52.572 54.000 -0.086 0.000 0.970 133 D CB 1.287 42.039 40.800 -0.080 0.000 1.141 133 D HN -0.253 nan 8.370 nan 0.000 0.485 134 P HA 0.217 nan 4.420 nan 0.000 0.277 134 P C 0.722 177.920 177.300 -0.169 0.000 1.271 134 P CA -0.307 62.652 63.100 -0.235 0.000 0.795 134 P CB 0.565 32.075 31.700 -0.317 0.000 1.101 135 T N -1.384 113.106 114.554 -0.108 0.000 2.746 135 T HA -0.046 4.304 4.350 0.001 0.000 0.267 135 T C 1.035 175.701 174.700 -0.056 0.000 1.039 135 T CA 1.564 63.613 62.100 -0.085 0.000 1.142 135 T CB -0.365 68.467 68.868 -0.060 0.000 0.866 135 T HN 0.628 nan 8.240 nan 0.000 0.444 136 S N 0.193 115.890 115.700 -0.005 0.000 2.767 136 S HA 0.579 5.049 4.470 0.001 0.000 0.300 136 S C -0.235 174.469 174.600 0.175 0.000 1.123 136 S CA -1.195 57.027 58.200 0.036 0.000 0.992 136 S CB 1.335 64.550 63.200 0.025 0.000 1.138 136 S HN 0.212 nan 8.310 nan 0.000 0.550 137 R N 1.621 122.178 120.500 0.094 0.000 2.679 137 R HA 0.299 4.640 4.340 0.001 0.000 0.268 137 R C 0.079 176.560 176.300 0.302 0.000 1.044 137 R CA 0.141 56.308 56.100 0.112 0.000 1.105 137 R CB -0.049 30.128 30.300 -0.205 0.000 0.989 137 R HN 0.886 nan 8.270 nan 0.000 0.447 138 H N -0.087 119.177 119.070 0.323 0.000 2.981 138 H HA 0.399 4.956 4.556 0.001 0.000 0.327 138 H C -0.914 174.574 175.328 0.266 0.000 1.342 138 H CA -0.966 55.259 56.048 0.294 0.000 1.123 138 H CB 0.987 30.840 29.762 0.152 0.000 1.851 138 H HN 0.357 nan 8.280 nan 0.000 0.531 139 I N 0.729 121.394 120.570 0.159 0.000 2.412 139 I HA 0.588 4.758 4.170 0.001 0.000 0.296 139 I C 0.430 176.549 176.117 0.003 0.000 0.987 139 I CA -0.415 60.802 61.300 -0.138 0.000 1.180 139 I CB 1.925 39.841 38.000 -0.140 0.000 1.340 139 I HN 0.795 nan 8.210 nan 0.000 0.455 140 G N 5.916 114.663 108.800 -0.087 0.000 2.696 140 G HA2 0.694 4.654 3.960 0.001 0.000 0.295 140 G HA3 0.694 4.654 3.960 0.001 0.000 0.295 140 G C -1.256 173.651 174.900 0.011 0.000 1.398 140 G CA -0.528 44.602 45.100 0.049 0.000 0.920 140 G HN 0.442 nan 8.290 nan 0.000 0.492 141 I N 1.723 122.326 120.570 0.055 0.000 2.330 141 I HA 0.247 4.417 4.170 0.001 0.000 0.289 141 I C -0.994 175.171 176.117 0.080 0.000 1.001 141 I CA -0.716 60.634 61.300 0.082 0.000 1.193 141 I CB 1.639 39.694 38.000 0.092 0.000 1.345 141 I HN 0.203 nan 8.210 nan 0.000 0.461 142 D N 6.742 127.208 120.400 0.109 0.000 2.303 142 D HA 0.330 4.971 4.640 0.001 0.000 0.236 142 D C -0.445 175.920 176.300 0.108 0.000 1.068 142 D CA -0.165 53.867 54.000 0.052 0.000 0.830 142 D CB 2.459 43.325 40.800 0.109 0.000 1.109 142 D HN 0.052 nan 8.370 nan 0.000 0.496 143 V N 3.858 123.786 119.914 0.023 0.000 2.284 143 V HA 0.208 4.329 4.120 0.001 0.000 0.274 143 V C 0.350 176.466 176.094 0.036 0.000 1.023 143 V CA -0.901 61.464 62.300 0.108 0.000 0.808 143 V CB 0.337 32.252 31.823 0.154 0.000 1.035 143 V HN 0.563 nan 8.190 nan 0.000 0.445 144 N N 2.141 120.867 118.700 0.043 0.000 2.721 144 N HA -0.186 4.554 4.740 0.001 0.000 0.249 144 N C -0.032 175.240 175.510 -0.398 0.000 1.072 144 N CA 1.542 54.544 53.050 -0.079 0.000 0.710 144 N CB -0.489 37.798 38.487 -0.334 0.000 0.993 144 N HN 0.891 nan 8.380 nan 0.000 0.547 145 S N -1.004 114.111 115.700 -0.976 0.000 2.608 145 S HA 0.349 4.819 4.470 0.001 0.000 0.285 145 S C 0.242 174.065 174.600 -1.295 0.000 1.108 145 S CA -0.702 56.963 58.200 -0.891 0.000 0.858 145 S CB 0.711 63.700 63.200 -0.353 0.000 1.077 145 S HN 0.019 nan 8.310 nan 0.000 0.450 146 I N 3.015 123.052 120.570 -0.889 0.000 3.111 146 I HA 0.317 4.488 4.170 0.001 0.000 0.272 146 I C 1.186 176.932 176.117 -0.619 0.000 1.268 146 I CA 1.320 62.195 61.300 -0.709 0.000 1.467 146 I CB -0.809 36.724 38.000 -0.779 0.000 1.087 146 I HN 0.747 nan 8.210 nan 0.000 0.467 147 K N 1.052 121.163 120.400 -0.482 0.000 2.273 147 K HA 0.520 4.841 4.320 0.001 0.000 0.287 147 K C 0.464 176.998 176.600 -0.110 0.000 1.089 147 K CA -0.124 56.044 56.287 -0.198 0.000 0.909 147 K CB -0.803 nan 32.500 nan 0.000 1.123 147 K HN 0.347 nan 8.250 nan 0.000 0.473 148 S N 1.418 117.101 115.700 -0.028 0.000 2.558 148 S HA 0.066 4.536 4.470 0.001 0.000 0.288 148 S C 1.515 176.121 174.600 0.009 0.000 1.318 148 S CA 0.153 58.356 58.200 0.005 0.000 1.056 148 S CB 0.124 63.365 63.200 0.069 0.000 0.853 148 S HN 0.746 nan 8.310 nan 0.000 0.505 149 I N -1.318 119.261 120.570 0.015 0.000 3.428 149 I HA 0.390 4.560 4.170 0.001 0.000 0.286 149 I C 0.597 176.728 176.117 0.024 0.000 1.287 149 I CA 0.319 61.629 61.300 0.017 0.000 1.396 149 I CB 0.043 38.057 38.000 0.022 0.000 1.062 149 I HN 0.335 nan 8.210 nan 0.000 0.471 150 R N 1.311 121.832 120.500 0.035 0.000 2.633 150 R HA 0.425 4.765 4.340 0.001 0.000 0.255 150 R C -1.050 175.283 176.300 0.055 0.000 1.106 150 R CA 0.193 56.316 56.100 0.039 0.000 0.959 150 R CB 1.150 31.474 30.300 0.041 0.000 1.259 150 R HN 0.365 nan 8.270 nan 0.000 0.453 151 T N 0.262 114.849 114.554 0.055 0.000 2.865 151 T HA 0.957 5.307 4.350 0.001 0.000 0.294 151 T C -1.035 173.723 174.700 0.097 0.000 1.119 151 T CA -0.423 61.731 62.100 0.089 0.000 1.007 151 T CB 1.992 70.898 68.868 0.064 0.000 1.225 151 T HN 0.794 nan 8.240 nan 0.000 0.515 152 A N 0.782 123.689 122.820 0.145 0.000 2.520 152 A HA 0.732 5.052 4.320 0.001 0.000 0.298 152 A C -0.146 177.566 177.584 0.215 0.000 1.051 152 A CA -0.847 51.286 52.037 0.160 0.000 0.690 152 A CB 1.529 20.627 19.000 0.162 0.000 1.281 152 A HN 0.856 nan 8.150 nan 0.000 0.402 153 S N 0.886 116.708 115.700 0.202 0.000 2.560 153 S HA 0.346 4.816 4.470 0.001 0.000 0.284 153 S C -0.743 173.955 174.600 0.164 0.000 1.327 153 S CA 0.516 58.834 58.200 0.198 0.000 1.055 153 S CB 0.130 63.428 63.200 0.162 0.000 0.868 153 S HN 0.857 nan 8.310 nan 0.000 0.506 154 W N 2.466 123.650 121.300 -0.194 0.000 2.781 154 W HA 0.615 5.275 4.660 0.000 0.000 0.333 154 W C -0.324 175.935 176.519 -0.434 0.000 1.047 154 W CA -1.481 55.483 57.345 -0.634 0.000 1.236 154 W CB 0.725 29.984 29.460 -0.334 0.000 1.394 154 W HN 0.632 nan 8.180 nan 0.000 0.466 155 G N 6.227 114.664 108.800 -0.605 0.000 2.475 155 G HA2 0.390 4.351 3.960 0.001 0.000 0.322 155 G HA3 0.390 4.351 3.960 0.001 0.000 0.322 155 G C -1.308 173.369 174.900 -0.371 0.000 1.044 155 G CA -0.793 44.142 45.100 -0.274 0.000 1.047 155 G HN 0.643 nan 8.290 nan 0.000 0.436 156 L N 3.473 124.227 121.223 -0.780 0.000 2.500 156 L HA 0.486 4.826 4.340 0.001 0.000 0.272 156 L C 0.783 177.485 176.870 -0.279 0.000 1.149 156 L CA -0.322 54.147 54.840 -0.618 0.000 0.897 156 L CB 0.397 41.991 42.059 -0.776 0.000 1.178 156 L HN 0.471 nan 8.230 nan 0.000 0.473 157 A N 4.800 127.382 122.820 -0.396 0.000 2.798 157 A HA 0.252 4.572 4.320 0.001 0.000 0.316 157 A C 0.297 177.750 177.584 -0.219 0.000 1.506 157 A CA -0.570 51.212 52.037 -0.425 0.000 1.162 157 A CB -0.886 17.640 19.000 -0.790 0.000 1.138 157 A HN 0.831 nan 8.150 nan 0.000 0.532 158 N N 1.878 120.520 118.700 -0.097 0.000 2.301 158 N HA 0.196 4.936 4.740 0.001 0.000 0.267 158 N C 1.406 176.993 175.510 0.128 0.000 1.304 158 N CA 1.949 55.010 53.050 0.018 0.000 0.851 158 N CB 0.207 38.697 38.487 0.004 0.000 1.070 158 N HN 1.138 nan 8.380 nan 0.000 0.483 159 G N 1.854 110.794 108.800 0.234 0.000 2.168 159 G HA2 -0.254 3.706 3.960 0.001 0.000 0.263 159 G HA3 -0.254 3.706 3.960 0.001 0.000 0.263 159 G C -0.322 174.629 174.900 0.085 0.000 0.977 159 G CA 0.280 45.511 45.100 0.218 0.000 0.659 159 G HN 0.646 nan 8.290 nan 0.000 0.533 160 Q N 0.245 120.089 119.800 0.073 0.000 2.274 160 Q HA 0.312 4.652 4.340 0.001 0.000 0.260 160 Q C 0.310 176.416 176.000 0.176 0.000 0.974 160 Q CA -0.706 55.136 55.803 0.066 0.000 0.876 160 Q CB 0.993 29.716 28.738 -0.025 0.000 1.297 160 Q HN 0.542 nan 8.270 nan 0.000 0.446 161 N N 0.425 119.225 118.700 0.166 0.000 2.407 161 N HA 0.179 4.919 4.740 0.001 0.000 0.250 161 N C -0.747 174.940 175.510 0.294 0.000 1.236 161 N CA 0.065 53.225 53.050 0.184 0.000 0.879 161 N CB 0.497 39.054 38.487 0.115 0.000 1.088 161 N HN 0.523 nan 8.380 nan 0.000 0.450 162 A N 2.374 125.293 122.820 0.165 0.000 2.291 162 A HA 0.257 4.577 4.320 0.001 0.000 0.311 162 A C -0.542 176.948 177.584 -0.157 0.000 1.224 162 A CA -0.642 51.366 52.037 -0.047 0.000 0.821 162 A CB 0.685 19.607 19.000 -0.131 0.000 1.172 162 A HN 0.661 nan 8.150 nan 0.000 0.494 163 E N 2.369 122.470 120.200 -0.166 0.000 2.081 163 E HA 0.420 4.770 4.350 0.001 0.000 0.281 163 E C -0.936 175.493 176.600 -0.285 0.000 0.986 163 E CA 0.005 56.300 56.400 -0.176 0.000 0.796 163 E CB 1.158 30.813 29.700 -0.075 0.000 1.085 163 E HN 0.636 nan 8.360 nan 0.000 0.398 164 I N 3.677 123.954 120.570 -0.488 0.000 2.460 164 I HA 0.321 4.491 4.170 0.001 0.000 0.298 164 I C -0.771 175.134 176.117 -0.353 0.000 0.989 164 I CA -0.994 59.965 61.300 -0.568 0.000 1.173 164 I CB 1.169 38.474 38.000 -1.159 0.000 1.338 164 I HN 0.295 nan 8.210 nan 0.000 0.456 165 L N 7.965 129.097 121.223 -0.152 0.000 2.406 165 L HA 0.627 4.968 4.340 0.001 0.000 0.272 165 L C -1.194 175.689 176.870 0.022 0.000 0.980 165 L CA -0.070 54.755 54.840 -0.024 0.000 0.831 165 L CB 1.330 43.392 42.059 0.005 0.000 1.253 165 L HN 0.404 nan 8.230 nan 0.000 0.406 166 I N 4.182 124.786 120.570 0.057 0.000 2.436 166 I HA 0.597 4.767 4.170 0.001 0.000 0.289 166 I C -0.395 175.728 176.117 0.009 0.000 1.010 166 I CA -0.429 60.925 61.300 0.090 0.000 1.098 166 I CB 2.282 40.400 38.000 0.197 0.000 1.266 166 I HN 0.701 nan 8.210 nan 0.000 0.434 167 T N 1.857 116.348 114.554 -0.105 0.000 2.906 167 T HA 0.558 4.908 4.350 0.001 0.000 0.295 167 T C -1.301 173.133 174.700 -0.443 0.000 1.061 167 T CA -0.815 61.109 62.100 -0.293 0.000 1.000 167 T CB 2.142 70.864 68.868 -0.244 0.000 1.103 167 T HN 0.400 nan 8.240 nan 0.000 0.486 168 Y N 2.365 122.118 120.300 -0.911 0.000 2.338 168 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 168 Y C -0.828 174.733 175.900 -0.566 0.000 0.968 168 Y CA -1.271 56.301 58.100 -0.879 0.000 1.123 168 Y CB 1.637 39.168 38.460 -1.549 0.000 1.165 168 Y HN 0.821 nan 8.280 nan 0.000 0.452 169 N N 4.617 122.755 118.700 -0.936 0.000 2.527 169 N HA 0.299 5.039 4.740 0.001 0.000 0.236 169 N C 0.499 175.565 175.510 -0.740 0.000 0.999 169 N CA 0.522 53.192 53.050 -0.634 0.000 0.935 169 N CB 1.569 39.811 38.487 -0.407 0.000 1.132 169 N HN 0.905 nan 8.380 nan 0.000 0.511 170 A N 3.674 126.201 122.820 -0.488 0.000 1.978 170 A HA -0.132 4.188 4.320 0.001 0.000 0.220 170 A C 2.056 179.533 177.584 -0.179 0.000 1.170 170 A CA 1.960 53.852 52.037 -0.242 0.000 0.636 170 A CB -0.596 18.407 19.000 0.005 0.000 0.810 170 A HN 0.707 nan 8.150 nan 0.000 0.448 171 A N -0.564 122.152 122.820 -0.174 0.000 1.902 171 A HA -0.082 4.239 4.320 0.001 0.000 0.217 171 A C 2.287 179.794 177.584 -0.128 0.000 1.181 171 A CA 2.409 54.374 52.037 -0.120 0.000 0.623 171 A CB -0.948 17.988 19.000 -0.107 0.000 0.818 171 A HN 0.839 nan 8.150 nan 0.000 0.443 172 T N -5.499 108.945 114.554 -0.184 0.000 3.023 172 T HA 0.282 4.632 4.350 0.001 0.000 0.253 172 T C 0.665 175.263 174.700 -0.170 0.000 1.038 172 T CA 0.883 62.890 62.100 -0.155 0.000 0.962 172 T CB 0.039 68.817 68.868 -0.151 0.000 1.018 172 T HN 0.588 nan 8.240 nan 0.000 0.521 173 S N 0.076 115.616 115.700 -0.267 0.000 3.476 173 S HA -0.132 4.339 4.470 0.001 0.000 0.309 173 S C -0.187 174.301 174.600 -0.186 0.000 1.222 173 S CA 0.351 58.427 58.200 -0.208 0.000 0.922 173 S CB -1.912 61.287 63.200 -0.001 0.000 1.023 173 S HN 0.664 nan 8.310 nan 0.000 0.591 174 L N 1.461 122.485 121.223 -0.331 0.000 2.289 174 L HA 0.716 5.056 4.340 0.001 0.000 0.285 174 L C -0.211 176.549 176.870 -0.183 0.000 1.049 174 L CA -0.138 54.594 54.840 -0.180 0.000 0.804 174 L CB 1.241 43.208 42.059 -0.155 0.000 1.195 174 L HN 0.397 nan 8.230 nan 0.000 0.428 175 L N 5.980 127.222 121.223 0.032 0.000 2.287 175 L HA 0.686 5.027 4.340 0.001 0.000 0.287 175 L C -1.272 175.618 176.870 0.032 0.000 1.022 175 L CA -0.523 54.376 54.840 0.098 0.000 0.814 175 L CB 1.485 43.688 42.059 0.240 0.000 1.217 175 L HN 0.429 nan 8.230 nan 0.000 0.420 176 V N 4.135 124.042 119.914 -0.012 0.000 2.604 176 V HA 0.837 4.957 4.120 0.001 0.000 0.305 176 V C -0.220 175.893 176.094 0.032 0.000 1.043 176 V CA -0.513 61.788 62.300 0.001 0.000 0.888 176 V CB 1.612 33.413 31.823 -0.036 0.000 0.995 176 V HN 0.851 nan 8.190 nan 0.000 0.429 177 A N 3.171 126.027 122.820 0.059 0.000 2.381 177 A HA 0.905 5.226 4.320 0.001 0.000 0.299 177 A C -0.310 177.326 177.584 0.086 0.000 1.049 177 A CA -0.360 51.734 52.037 0.095 0.000 0.715 177 A CB 1.824 20.904 19.000 0.134 0.000 1.222 177 A HN 1.117 nan 8.150 nan 0.000 0.428 178 S N 1.719 117.461 115.700 0.071 0.000 2.568 178 S HA 0.854 5.324 4.470 0.001 0.000 0.293 178 S C -0.911 173.702 174.600 0.021 0.000 1.089 178 S CA -0.687 57.547 58.200 0.056 0.000 0.945 178 S CB 1.599 64.812 63.200 0.023 0.000 1.077 178 S HN 1.399 nan 8.310 nan 0.000 0.485 179 L N 2.045 123.285 121.223 0.028 0.000 2.436 179 L HA 0.844 5.185 4.340 0.001 0.000 0.268 179 L C -1.871 174.985 176.870 -0.023 0.000 0.974 179 L CA -0.701 54.088 54.840 -0.085 0.000 0.826 179 L CB 1.856 43.800 42.059 -0.192 0.000 1.291 179 L HN 0.709 nan 8.230 nan 0.000 0.406 180 V N 3.207 123.056 119.914 -0.108 0.000 2.588 180 V HA 0.376 4.496 4.120 0.001 0.000 0.304 180 V C -1.025 175.038 176.094 -0.052 0.000 1.042 180 V CA -0.470 61.805 62.300 -0.041 0.000 0.877 180 V CB 1.896 33.703 31.823 -0.027 0.000 0.996 180 V HN 0.722 nan 8.190 nan 0.000 0.425 181 H N 6.288 125.447 119.070 0.148 0.000 2.683 181 H HA 0.272 4.828 4.556 0.000 0.000 0.270 181 H C -1.555 173.829 175.328 0.093 0.000 1.201 181 H CA -1.780 54.358 56.048 0.150 0.000 1.277 181 H CB 1.681 31.583 29.762 0.233 0.000 1.400 181 H HN 0.474 nan 8.280 nan 0.000 0.504 182 P HA -0.224 nan 4.420 nan 0.000 0.216 182 P C 1.520 178.876 177.300 0.094 0.000 1.150 182 P CA 1.338 64.499 63.100 0.102 0.000 0.837 182 P CB 0.371 32.113 31.700 0.070 0.000 0.786 183 S N -1.044 114.719 115.700 0.104 0.000 2.481 183 S HA -0.046 4.424 4.470 0.001 0.000 0.231 183 S C 2.045 176.683 174.600 0.062 0.000 0.996 183 S CA 1.109 59.350 58.200 0.068 0.000 0.942 183 S CB -1.052 62.180 63.200 0.053 0.000 0.768 183 S HN 0.228 nan 8.310 nan 0.000 0.520 184 R N 0.799 121.354 120.500 0.092 0.000 2.476 184 R HA 0.460 4.801 4.340 0.001 0.000 0.276 184 R C 1.001 177.355 176.300 0.090 0.000 0.941 184 R CA 0.253 56.402 56.100 0.082 0.000 1.088 184 R CB -0.893 29.459 30.300 0.087 0.000 1.216 184 R HN 0.527 nan 8.270 nan 0.000 0.533 185 R N 0.499 121.053 120.500 0.091 0.000 3.863 185 R HA -0.152 4.189 4.340 0.001 0.000 0.313 185 R C 0.050 176.377 176.300 0.046 0.000 1.202 185 R CA 1.162 57.298 56.100 0.060 0.000 0.852 185 R CB -2.877 27.444 30.300 0.035 0.000 1.292 185 R HN 0.701 nan 8.270 nan 0.000 0.519 186 T N -2.021 112.589 114.554 0.093 0.000 2.927 186 T HA 0.673 5.024 4.350 0.001 0.000 0.281 186 T C 0.224 174.868 174.700 -0.093 0.000 0.998 186 T CA -0.108 61.993 62.100 0.002 0.000 1.019 186 T CB 2.219 71.172 68.868 0.141 0.000 1.061 186 T HN 0.257 nan 8.240 nan 0.000 0.518 187 S N 0.319 115.762 115.700 -0.429 0.000 2.533 187 S HA 0.685 5.156 4.470 0.001 0.000 0.271 187 S C -1.866 172.305 174.600 -0.714 0.000 1.143 187 S CA -1.011 56.969 58.200 -0.367 0.000 0.891 187 S CB 0.772 63.875 63.200 -0.161 0.000 1.105 187 S HN 0.787 nan 8.310 nan 0.000 0.468 188 Y N 0.759 121.100 120.300 0.068 0.000 2.609 188 Y HA 0.837 5.388 4.550 0.000 0.000 0.342 188 Y C -0.282 175.645 175.900 0.046 0.000 1.058 188 Y CA -1.194 56.957 58.100 0.084 0.000 1.055 188 Y CB 1.750 40.295 38.460 0.142 0.000 1.292 188 Y HN 0.933 nan 8.280 nan 0.000 0.476 189 I N 1.384 122.077 120.570 0.205 0.000 2.842 189 I HA 0.695 4.865 4.170 0.001 0.000 0.297 189 I C -1.855 174.327 176.117 0.109 0.000 1.380 189 I CA -0.917 60.455 61.300 0.119 0.000 1.018 189 I CB 1.948 39.987 38.000 0.065 0.000 1.311 189 I HN 0.480 nan 8.210 nan 0.000 0.439 190 V N 2.694 122.657 119.914 0.080 0.000 3.049 190 V HA 0.906 5.026 4.120 0.001 0.000 0.309 190 V C -0.665 175.459 176.094 0.050 0.000 1.148 190 V CA -0.586 61.754 62.300 0.067 0.000 0.990 190 V CB 1.475 33.335 31.823 0.063 0.000 1.039 190 V HN 0.812 nan 8.190 nan 0.000 0.430 191 S N 0.715 116.440 115.700 0.042 0.000 2.537 191 S HA 0.928 5.398 4.470 0.001 0.000 0.270 191 S C -1.141 173.478 174.600 0.033 0.000 1.142 191 S CA -0.527 57.692 58.200 0.031 0.000 0.870 191 S CB 2.586 65.793 63.200 0.011 0.000 1.112 191 S HN 1.347 nan 8.310 nan 0.000 0.466 192 E N 0.489 120.711 120.200 0.038 0.000 2.388 192 E HA 0.425 4.775 4.350 0.001 0.000 0.281 192 E C -1.369 175.262 176.600 0.053 0.000 1.046 192 E CA -0.506 55.919 56.400 0.041 0.000 0.825 192 E CB 1.615 31.346 29.700 0.050 0.000 1.243 192 E HN 0.798 nan 8.360 nan 0.000 0.438 193 R N 1.479 122.006 120.500 0.044 0.000 2.441 193 R HA 0.681 5.021 4.340 0.001 0.000 0.284 193 R C -1.124 175.237 176.300 0.102 0.000 1.070 193 R CA -0.354 55.782 56.100 0.059 0.000 1.047 193 R CB 0.795 31.112 30.300 0.028 0.000 1.016 193 R HN 0.260 nan 8.270 nan 0.000 0.477 194 V N 3.753 123.770 119.914 0.172 0.000 2.612 194 V HA 0.111 4.232 4.120 0.001 0.000 0.301 194 V C -1.043 175.161 176.094 0.184 0.000 1.059 194 V CA -0.849 61.555 62.300 0.173 0.000 0.886 194 V CB 1.704 33.644 31.823 0.194 0.000 1.007 194 V HN 0.815 nan 8.190 nan 0.000 0.426 195 D N 3.719 124.182 120.400 0.105 0.000 2.508 195 D HA 0.167 4.808 4.640 0.001 0.000 0.224 195 D C 0.992 177.318 176.300 0.042 0.000 1.171 195 D CA -0.117 53.927 54.000 0.074 0.000 1.006 195 D CB 0.642 41.461 40.800 0.032 0.000 1.073 195 D HN 0.429 nan 8.370 nan 0.000 0.513 196 I N 2.242 122.840 120.570 0.047 0.000 2.151 196 I HA -0.310 3.861 4.170 0.001 0.000 0.243 196 I C 2.439 178.498 176.117 -0.097 0.000 1.080 196 I CA 1.910 63.193 61.300 -0.028 0.000 1.339 196 I CB -0.387 37.539 38.000 -0.123 0.000 1.039 196 I HN 0.525 nan 8.210 nan 0.000 0.409 197 T N -2.100 112.281 114.554 -0.288 0.000 2.977 197 T HA -0.187 4.163 4.350 0.001 0.000 0.271 197 T C 1.759 176.257 174.700 -0.338 0.000 1.105 197 T CA 1.548 63.199 62.100 -0.748 0.000 1.116 197 T CB -0.656 67.753 68.868 -0.766 0.000 0.878 197 T HN 0.503 nan 8.240 nan 0.000 0.509 198 N N 0.437 119.062 118.700 -0.126 0.000 2.356 198 N HA -0.025 4.715 4.740 0.001 0.000 0.178 198 N C 1.189 176.729 175.510 0.051 0.000 1.075 198 N CA 0.369 53.406 53.050 -0.022 0.000 0.889 198 N CB 0.361 38.847 38.487 -0.002 0.000 0.999 198 N HN 0.418 nan 8.380 nan 0.000 0.464 199 E N 0.103 120.340 120.200 0.062 0.000 2.431 199 E HA 0.248 4.598 4.350 0.001 0.000 0.200 199 E C 0.251 176.902 176.600 0.085 0.000 0.995 199 E CA 0.104 56.563 56.400 0.098 0.000 0.915 199 E CB 1.310 31.081 29.700 0.119 0.000 0.930 199 E HN 0.340 nan 8.360 nan 0.000 0.496 200 L N 1.307 122.596 121.223 0.110 0.000 2.359 200 L HA 0.442 4.783 4.340 0.001 0.000 0.256 200 L C -2.468 174.532 176.870 0.216 0.000 1.026 200 L CA -2.303 52.613 54.840 0.127 0.000 0.828 200 L CB 2.533 44.660 42.059 0.114 0.000 1.406 200 L HN -0.205 nan 8.230 nan 0.000 0.413 201 P HA 0.098 nan 4.420 nan 0.000 0.276 201 P C -0.005 177.235 177.300 -0.101 0.000 1.261 201 P CA -0.315 62.832 63.100 0.079 0.000 0.800 201 P CB 1.145 32.853 31.700 0.013 0.000 1.066 202 E N -0.220 119.788 120.200 -0.320 0.000 2.085 202 E HA -0.165 4.185 4.350 0.001 0.000 0.194 202 E C -0.202 176.001 176.600 -0.662 0.000 0.994 202 E CA 1.299 57.173 56.400 -0.876 0.000 0.801 202 E CB -0.129 29.284 29.700 -0.479 0.000 0.743 202 E HN 0.418 nan 8.360 nan 0.000 0.453 203 Y N -0.482 119.659 120.300 -0.264 0.000 2.393 203 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 203 Y C -0.103 175.693 175.900 -0.174 0.000 0.988 203 Y CA -1.030 56.956 58.100 -0.191 0.000 1.078 203 Y CB 1.935 40.306 38.460 -0.148 0.000 1.203 203 Y HN -0.161 nan 8.280 nan 0.000 0.453 204 V N -1.396 118.491 119.914 -0.046 0.000 3.160 204 V HA 0.755 4.875 4.120 0.001 0.000 0.310 204 V C -0.603 175.395 176.094 -0.159 0.000 1.181 204 V CA -1.004 61.219 62.300 -0.129 0.000 1.047 204 V CB 1.994 33.712 31.823 -0.176 0.000 1.068 204 V HN 0.610 nan 8.190 nan 0.000 0.441 205 S N 2.163 117.710 115.700 -0.255 0.000 2.451 205 S HA 0.772 5.243 4.470 0.001 0.000 0.301 205 S C -0.238 174.221 174.600 -0.235 0.000 1.116 205 S CA -0.540 57.498 58.200 -0.269 0.000 1.093 205 S CB 0.964 63.857 63.200 -0.513 0.000 1.017 205 S HN 0.955 nan 8.310 nan 0.000 0.482 206 I N 0.233 120.747 120.570 -0.094 0.000 2.525 206 I HA 1.028 5.198 4.170 0.001 0.000 0.301 206 I C 0.395 176.567 176.117 0.091 0.000 0.992 206 I CA -0.536 60.671 61.300 -0.154 0.000 1.162 206 I CB 1.517 39.363 38.000 -0.257 0.000 1.332 206 I HN 0.729 nan 8.210 nan 0.000 0.458 207 G N 3.896 112.464 108.800 -0.386 0.000 2.356 207 G HA2 0.433 4.393 3.960 0.001 0.000 0.281 207 G HA3 0.433 4.393 3.960 0.001 0.000 0.281 207 G C -1.859 172.260 174.900 -1.303 0.000 1.246 207 G CA -0.819 43.770 45.100 -0.851 0.000 0.889 207 G HN 0.564 nan 8.290 nan 0.000 0.486 208 F N 0.045 119.485 119.950 -0.849 0.000 2.561 208 F HA 0.849 5.376 4.527 0.000 0.000 0.321 208 F C 0.496 175.961 175.800 -0.558 0.000 1.065 208 F CA -0.847 56.784 58.000 -0.614 0.000 0.934 208 F CB 2.661 41.305 39.000 -0.593 0.000 1.215 208 F HN 0.495 nan 8.300 nan 0.000 0.471 209 S N 0.954 116.572 115.700 -0.137 0.000 2.548 209 S HA 0.905 5.375 4.470 0.001 0.000 0.276 209 S C -1.410 173.133 174.600 -0.095 0.000 1.129 209 S CA -0.316 57.799 58.200 -0.142 0.000 0.931 209 S CB 1.298 64.426 63.200 -0.119 0.000 1.068 209 S HN 1.032 nan 8.310 nan 0.000 0.480 210 A N 2.399 125.135 122.820 -0.139 0.000 2.572 210 A HA 0.938 5.258 4.320 0.001 0.000 0.295 210 A C -0.442 177.012 177.584 -0.216 0.000 1.072 210 A CA -0.530 51.346 52.037 -0.269 0.000 0.691 210 A CB 1.601 20.331 19.000 -0.450 0.000 1.291 210 A HN 1.206 nan 8.150 nan 0.000 0.404 211 T N -1.564 112.843 114.554 -0.245 0.000 2.843 211 T HA 0.852 5.202 4.350 0.001 0.000 0.302 211 T C -0.243 174.483 174.700 0.043 0.000 1.232 211 T CA -0.020 62.047 62.100 -0.055 0.000 1.009 211 T CB 1.401 70.281 68.868 0.020 0.000 1.254 211 T HN 1.691 nan 8.240 nan 0.000 0.504 212 T N -1.391 113.220 114.554 0.095 0.000 2.930 212 T HA 0.803 5.154 4.350 0.001 0.000 0.290 212 T C 0.736 175.466 174.700 0.051 0.000 1.052 212 T CA -0.528 61.648 62.100 0.128 0.000 1.017 212 T CB 1.261 70.206 68.868 0.127 0.000 1.137 212 T HN 1.112 nan 8.240 nan 0.000 0.511 213 G N -0.286 108.525 108.800 0.018 0.000 2.634 213 G HA2 0.467 4.428 3.960 0.001 0.000 0.255 213 G HA3 0.467 4.428 3.960 0.001 0.000 0.255 213 G C 0.522 175.403 174.900 -0.031 0.000 1.205 213 G CA -0.946 44.112 45.100 -0.069 0.000 0.884 213 G HN 0.815 nan 8.290 nan 0.000 0.549 214 L N 0.354 121.533 121.223 -0.075 0.000 2.585 214 L HA 0.139 4.479 4.340 0.001 0.000 0.226 214 L C 2.057 178.909 176.870 -0.029 0.000 1.113 214 L CA -0.058 54.762 54.840 -0.035 0.000 0.876 214 L CB -0.154 41.887 42.059 -0.030 0.000 1.072 214 L HN 0.381 nan 8.230 nan 0.000 0.468 215 S N -0.126 115.544 115.700 -0.049 0.000 2.215 215 S HA 0.041 4.511 4.470 0.001 0.000 0.153 215 S C 1.353 176.005 174.600 0.087 0.000 1.352 215 S CA 0.168 58.366 58.200 -0.003 0.000 2.310 215 S CB 0.461 63.602 63.200 -0.098 0.000 0.348 215 S HN 0.243 nan 8.310 nan 0.000 0.354 216 E N 0.150 120.467 120.200 0.194 0.000 2.176 216 E HA 0.204 4.555 4.350 0.001 0.000 0.194 216 E C 1.491 178.140 176.600 0.081 0.000 0.947 216 E CA 0.423 56.897 56.400 0.123 0.000 0.960 216 E CB -0.353 29.412 29.700 0.108 0.000 1.002 216 E HN 0.554 nan 8.360 nan 0.000 0.479 217 G N -0.164 108.662 108.800 0.044 0.000 3.575 217 G HA2 0.033 3.994 3.960 0.001 0.000 0.273 217 G HA3 0.033 3.994 3.960 0.001 0.000 0.273 217 G C -0.440 174.331 174.900 -0.214 0.000 1.053 217 G CA -0.279 44.756 45.100 -0.108 0.000 0.803 217 G HN 0.034 nan 8.290 nan 0.000 0.528 218 Y N 1.889 122.151 120.300 -0.064 0.000 2.530 218 Y HA 0.471 5.022 4.550 0.001 0.000 0.340 218 Y C 0.943 176.796 175.900 -0.077 0.000 1.247 218 Y CA 0.150 58.195 58.100 -0.091 0.000 1.727 218 Y CB 0.215 38.564 38.460 -0.184 0.000 1.613 218 Y HN 0.039 nan 8.280 nan 0.000 0.464 219 T N 1.772 116.311 114.554 -0.025 0.000 2.769 219 T HA 0.640 4.990 4.350 0.001 0.000 0.306 219 T C -1.581 173.070 174.700 -0.082 0.000 1.400 219 T CA -0.710 61.386 62.100 -0.006 0.000 1.007 219 T CB 1.721 70.586 68.868 -0.004 0.000 1.392 219 T HN 0.620 nan 8.240 nan 0.000 0.500 220 E N -0.236 119.909 120.200 -0.092 0.000 2.417 220 E HA 0.443 4.793 4.350 0.001 0.000 0.280 220 E C -1.246 175.185 176.600 -0.280 0.000 1.112 220 E CA -1.073 55.194 56.400 -0.221 0.000 0.863 220 E CB 0.560 30.111 29.700 -0.249 0.000 1.346 220 E HN 0.730 nan 8.360 nan 0.000 0.443 221 T N -1.063 113.351 114.554 -0.234 0.000 2.899 221 T HA 0.400 4.750 4.350 0.001 0.000 0.284 221 T C -0.221 174.228 174.700 -0.418 0.000 1.004 221 T CA -0.521 61.481 62.100 -0.163 0.000 1.043 221 T CB 0.664 69.556 68.868 0.039 0.000 1.013 221 T HN 0.509 nan 8.240 nan 0.000 0.518 222 H N 1.430 120.541 119.070 0.069 0.000 2.607 222 H HA 0.320 4.876 4.556 0.000 0.000 0.248 222 H C -1.106 174.224 175.328 0.003 0.000 1.355 222 H CA -0.656 55.424 56.048 0.053 0.000 1.524 222 H CB 0.494 30.281 29.762 0.042 0.000 1.563 222 H HN 0.660 nan 8.280 nan 0.000 0.509 223 D N 1.966 122.416 120.400 0.084 0.000 2.185 223 D HA 0.294 4.935 4.640 0.001 0.000 0.247 223 D C 0.255 176.564 176.300 0.015 0.000 1.027 223 D CA -0.605 53.418 54.000 0.039 0.000 0.861 223 D CB 3.333 44.167 40.800 0.057 0.000 1.202 223 D HN 0.082 nan 8.370 nan 0.000 0.453 224 V N 2.857 122.750 119.914 -0.036 0.000 2.417 224 V HA 0.207 4.328 4.120 0.001 0.000 0.291 224 V C 1.242 177.517 176.094 0.302 0.000 1.024 224 V CA -0.522 61.772 62.300 -0.010 0.000 0.861 224 V CB 1.689 33.237 31.823 -0.458 0.000 0.985 224 V HN 0.459 nan 8.190 nan 0.000 0.436 225 L N 2.925 124.320 121.223 0.287 0.000 2.408 225 L HA 0.287 4.628 4.340 0.001 0.000 0.215 225 L C 0.811 177.747 176.870 0.111 0.000 1.081 225 L CA 0.468 55.438 54.840 0.216 0.000 0.840 225 L CB 0.318 42.448 42.059 0.118 0.000 1.002 225 L HN 0.801 nan 8.230 nan 0.000 0.468 226 S N -2.187 113.685 115.700 0.287 0.000 2.565 226 S HA 0.559 5.029 4.470 0.001 0.000 0.269 226 S C -2.119 172.931 174.600 0.750 0.000 1.153 226 S CA -0.695 57.655 58.200 0.250 0.000 0.835 226 S CB 2.495 65.792 63.200 0.162 0.000 1.122 226 S HN 0.165 nan 8.310 nan 0.000 0.462 227 W N 1.257 122.919 121.300 0.604 0.000 3.615 227 W HA 0.714 5.374 4.660 0.000 0.000 0.319 227 W C -1.709 175.205 176.519 0.658 0.000 1.172 227 W CA -0.308 57.512 57.345 0.792 0.000 1.240 227 W CB 1.517 31.657 29.460 1.133 0.000 1.313 227 W HN 0.857 nan 8.180 nan 0.000 0.487 228 S N 4.766 120.755 115.700 0.481 0.000 2.568 228 S HA 0.850 5.320 4.470 0.001 0.000 0.293 228 S C -1.857 172.665 174.600 -0.131 0.000 1.089 228 S CA -0.498 57.718 58.200 0.027 0.000 0.945 228 S CB 1.996 65.213 63.200 0.029 0.000 1.077 228 S HN 0.346 nan 8.310 nan 0.000 0.485 229 F N 1.144 120.639 119.950 -0.759 0.000 2.628 229 F HA 0.698 5.225 4.527 0.000 0.000 0.309 229 F C -1.388 174.125 175.800 -0.477 0.000 1.108 229 F CA -0.286 57.298 58.000 -0.693 0.000 0.971 229 F CB 1.100 39.324 39.000 -1.293 0.000 1.279 229 F HN 0.715 nan 8.300 nan 0.000 0.441 230 A N 3.431 125.605 122.820 -1.077 0.000 2.455 230 A HA 0.766 5.086 4.320 0.001 0.000 0.300 230 A C -1.527 175.589 177.584 -0.780 0.000 1.040 230 A CA -0.502 51.152 52.037 -0.638 0.000 0.697 230 A CB 1.859 20.699 19.000 -0.267 0.000 1.265 230 A HN 0.824 nan 8.150 nan 0.000 0.407 231 S N 0.676 116.180 115.700 -0.328 0.000 2.549 231 S HA 0.740 5.211 4.470 0.001 0.000 0.280 231 S C -1.113 173.494 174.600 0.011 0.000 1.109 231 S CA -0.558 57.597 58.200 -0.076 0.000 0.905 231 S CB 1.367 64.664 63.200 0.162 0.000 1.081 231 S HN 0.751 nan 8.310 nan 0.000 0.477 232 K N 3.587 124.021 120.400 0.057 0.000 2.613 232 K HA 0.503 4.823 4.320 0.001 0.000 0.248 232 K C -2.003 174.642 176.600 0.076 0.000 0.959 232 K CA -0.646 55.668 56.287 0.045 0.000 0.855 232 K CB 1.167 33.671 32.500 0.007 0.000 1.143 232 K HN 0.505 nan 8.250 nan 0.000 0.437 233 L N 6.590 127.854 121.223 0.069 0.000 2.294 233 L HA 0.513 4.853 4.340 0.001 0.000 0.283 233 L C -2.508 174.393 176.870 0.052 0.000 1.015 233 L CA -1.836 53.046 54.840 0.071 0.000 0.831 233 L CB 1.109 43.203 42.059 0.058 0.000 1.217 233 L HN 0.515 nan 8.230 nan 0.000 0.420 234 P HA 0.226 nan 4.420 nan 0.000 0.271 234 P C 0.206 177.528 177.300 0.037 0.000 1.233 234 P CA 0.491 63.614 63.100 0.037 0.000 0.789 234 P CB 0.537 32.257 31.700 0.034 0.000 0.951 235 D N -1.104 119.314 120.400 0.030 0.000 2.305 235 D HA 0.162 4.803 4.640 0.001 0.000 0.206 235 D C 0.866 177.183 176.300 0.029 0.000 0.974 235 D CA 1.389 55.407 54.000 0.029 0.000 0.871 235 D CB -0.443 nan 40.800 nan 0.000 0.947 235 D HN 0.622 nan 8.370 nan 0.000 0.516 236 D N -1.475 118.942 120.400 0.027 0.000 2.723 236 D HA 0.729 5.369 4.640 0.001 0.000 0.247 236 D C 0.850 177.168 176.300 0.030 0.000 1.134 236 D CA 0.406 54.422 54.000 0.026 0.000 1.099 236 D CB 0.204 nan 40.800 nan 0.000 1.287 236 D HN 0.671 nan 8.370 nan 0.000 0.634 243 D N 1.493 121.852 120.400 -0.067 0.000 2.467 243 D HA 0.348 4.988 4.640 0.001 0.000 0.220 243 D C 1.064 177.354 176.300 -0.016 0.000 1.103 243 D CA -0.243 53.735 54.000 -0.037 0.000 0.886 243 D CB 0.565 41.356 40.800 -0.014 0.000 1.025 243 D HN 0.428 nan 8.370 nan 0.000 0.514 244 I N 2.799 123.351 120.570 -0.030 0.000 2.394 244 I HA -0.159 4.012 4.170 0.001 0.000 0.251 244 I C 2.139 178.299 176.117 0.071 0.000 1.136 244 I CA 0.732 62.037 61.300 0.009 0.000 1.425 244 I CB -1.194 36.789 38.000 -0.028 0.000 1.079 244 I HN 0.463 nan 8.210 nan 0.000 0.425 245 A N 0.097 122.936 122.820 0.031 0.000 1.858 245 A HA -0.231 4.089 4.320 0.001 0.000 0.216 245 A C 2.632 180.235 177.584 0.032 0.000 1.190 245 A CA 2.263 54.316 52.037 0.026 0.000 0.617 245 A CB -0.926 18.078 19.000 0.006 0.000 0.827 245 A HN 0.395 nan 8.150 nan 0.000 0.443 246 S N -2.144 113.578 115.700 0.036 0.000 2.383 246 S HA -0.162 4.308 4.470 0.001 0.000 0.227 246 S C 1.832 176.455 174.600 0.038 0.000 1.026 246 S CA 1.522 59.737 58.200 0.026 0.000 0.981 246 S CB -0.546 62.667 63.200 0.022 0.000 0.818 246 S HN 0.635 nan 8.310 nan 0.000 0.472 247 Y N 2.159 122.427 120.300 -0.053 0.000 2.036 247 Y HA -0.136 4.414 4.550 0.001 0.000 0.273 247 Y C 1.930 177.800 175.900 -0.050 0.000 1.135 247 Y CA 1.983 60.045 58.100 -0.063 0.000 1.106 247 Y CB -0.876 37.535 38.460 -0.080 0.000 0.976 247 Y HN 0.221 nan 8.280 nan 0.000 0.483 248 L N -0.520 120.695 121.223 -0.013 0.000 1.976 248 L HA -0.363 3.977 4.340 0.001 0.000 0.223 248 L C 2.365 179.148 176.870 -0.145 0.000 1.081 248 L CA 2.128 56.907 54.840 -0.101 0.000 0.784 248 L CB -1.247 40.834 42.059 0.037 0.000 0.896 248 L HN 0.211 nan 8.230 nan 0.000 0.438 249 V N -0.271 119.598 119.914 -0.076 0.000 2.469 249 V HA -0.304 3.816 4.120 0.001 0.000 0.251 249 V C 2.782 178.818 176.094 -0.096 0.000 1.064 249 V CA 2.409 64.669 62.300 -0.068 0.000 1.066 249 V CB -1.294 30.506 31.823 -0.038 0.000 0.667 249 V HN 0.620 nan 8.190 nan 0.000 0.461 250 R N -0.258 120.164 120.500 -0.131 0.000 2.388 250 R HA 0.222 4.563 4.340 0.001 0.000 0.247 250 R C 1.108 177.280 176.300 -0.215 0.000 0.931 250 R CA 0.791 56.809 56.100 -0.137 0.000 1.082 250 R CB -0.848 29.392 30.300 -0.099 0.000 1.135 250 R HN 0.714 nan 8.270 nan 0.000 0.525 251 N N -1.674 116.842 118.700 -0.306 0.000 1.900 251 N HA -0.003 4.737 4.740 0.001 0.000 0.227 251 N C 0.709 176.070 175.510 -0.249 0.000 1.411 251 N CA 1.318 54.158 53.050 -0.350 0.000 0.780 251 N CB 1.607 39.698 38.487 -0.661 0.000 1.082 251 N HN 0.303 nan 8.380 nan 0.000 0.505 252 V N -1.482 118.314 119.914 -0.197 0.000 3.180 252 V HA 0.402 4.523 4.120 0.001 0.000 0.246 252 V C 0.358 176.421 176.094 -0.052 0.000 1.545 252 V CA -0.043 62.202 62.300 -0.091 0.000 1.138 252 V CB 0.422 32.208 31.823 -0.063 0.000 0.978 252 V HN -0.118 nan 8.190 nan 0.000 0.437 253 L N 0.000 121.187 121.223 -0.061 0.000 2.949 253 L HA 0.000 4.340 4.340 0.001 0.000 0.249 253 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 253 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502