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 3igx_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKSVLEQLKQ VTXVVADTGD FELIKKYKPV DATTNPSLIL KAVKEQKYSN DATA SEQUENCE LVAETISKVK ANNPDLNSDD LVKEIAIEIL VSFGIKILDV IEGKVSSEVD DATA SEQUENCE ARVSFNSATT IDYAKRIIAR YESNGIPKDR VLIKIAATWE GIKAAKLLQK DATA SEQUENCE EGINCNLTLI FDKAQAKACA EAGVYLVSPF VGRITDWQXQ QNNLKTFPAI DATA SEQUENCE ADDDGVNSVK AIYKLYKSHG FKTIVXGASF RNVEQVIALA GCDALTISPV DATA SEQUENCE LLEELKNRDE HLEVKLTKND DVVTQSPQIS EADFRWLXNE NAXATHKLAE DATA SEQUENCE GIRLFTKDTI ELENIIKQNL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.014 176.000 0.023 0.000 1.003 2 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 2 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 3 K N 0.827 121.241 120.400 0.024 0.000 2.168 3 K HA 0.607 4.985 4.320 0.096 0.000 0.258 3 K C -0.030 176.575 176.600 0.009 0.000 1.010 3 K CA -0.186 56.110 56.287 0.015 0.000 0.929 3 K CB 0.875 33.383 32.500 0.014 0.000 0.998 3 K HN 0.704 nan 8.250 nan 0.000 0.479 4 S N 0.546 116.249 115.700 0.005 0.000 2.576 4 S HA -0.038 4.490 4.470 0.096 0.000 0.272 4 S C 1.363 175.952 174.600 -0.019 0.000 1.352 4 S CA -0.673 57.526 58.200 -0.002 0.000 1.021 4 S CB 0.847 64.052 63.200 0.007 0.000 0.887 4 S HN 0.446 nan 8.310 nan 0.000 0.542 5 V N 1.950 121.844 119.914 -0.034 0.000 2.490 5 V HA -0.135 4.043 4.120 0.096 0.000 0.250 5 V C 2.311 178.367 176.094 -0.063 0.000 1.061 5 V CA 1.818 64.081 62.300 -0.062 0.000 1.064 5 V CB -1.179 30.599 31.823 -0.075 0.000 0.670 5 V HN 0.842 nan 8.190 nan 0.000 0.461 6 L N 0.352 121.548 121.223 -0.045 0.000 2.017 6 L HA -0.141 4.257 4.340 0.096 0.000 0.208 6 L C 2.494 179.350 176.870 -0.024 0.000 1.073 6 L CA 1.996 56.813 54.840 -0.039 0.000 0.745 6 L CB -0.830 41.226 42.059 -0.006 0.000 0.894 6 L HN 0.258 nan 8.230 nan 0.000 0.432 7 E N -0.366 119.829 120.200 -0.009 0.000 2.106 7 E HA -0.224 4.184 4.350 0.096 0.000 0.192 7 E C 2.172 178.762 176.600 -0.017 0.000 0.984 7 E CA 1.274 57.672 56.400 -0.003 0.000 0.806 7 E CB -0.242 29.462 29.700 0.007 0.000 0.750 7 E HN 0.697 nan 8.360 nan 0.000 0.458 8 Q N 0.146 119.926 119.800 -0.033 0.000 2.079 8 Q HA -0.112 4.286 4.340 0.096 0.000 0.200 8 Q C 2.294 178.258 176.000 -0.061 0.000 0.974 8 Q CA 0.774 56.547 55.803 -0.049 0.000 0.840 8 Q CB -0.180 28.509 28.738 -0.083 0.000 0.898 8 Q HN 0.123 nan 8.270 nan 0.000 0.430 9 L N 1.480 122.661 121.223 -0.071 0.000 2.083 9 L HA -0.186 4.211 4.340 0.096 0.000 0.209 9 L C 1.768 178.608 176.870 -0.051 0.000 1.083 9 L CA 1.823 56.617 54.840 -0.077 0.000 0.752 9 L CB -0.210 41.791 42.059 -0.096 0.000 0.899 9 L HN -0.006 nan 8.230 nan 0.000 0.433 10 K N -0.842 119.538 120.400 -0.033 0.000 2.281 10 K HA -0.199 4.179 4.320 0.096 0.000 0.203 10 K C 1.981 178.576 176.600 -0.008 0.000 1.046 10 K CA 1.567 57.846 56.287 -0.014 0.000 0.938 10 K CB -0.160 32.339 32.500 -0.001 0.000 0.737 10 K HN 0.577 nan 8.250 nan 0.000 0.458 11 Q N 0.018 119.811 119.800 -0.013 0.000 2.230 11 Q HA -0.077 4.320 4.340 0.096 0.000 0.202 11 Q C 1.871 177.869 176.000 -0.004 0.000 0.963 11 Q CA 1.351 57.151 55.803 -0.005 0.000 0.866 11 Q CB 0.301 29.036 28.738 -0.005 0.000 0.931 11 Q HN 0.311 nan 8.270 nan 0.000 0.452 12 V N -5.081 114.824 119.914 -0.016 0.000 3.556 12 V HA 0.300 4.478 4.120 0.096 0.000 0.287 12 V C 0.563 176.652 176.094 -0.009 0.000 1.422 12 V CA -0.045 62.247 62.300 -0.013 0.000 1.038 12 V CB 1.065 32.870 31.823 -0.030 0.000 0.850 12 V HN -0.043 nan 8.190 nan 0.000 0.437 16 V N 2.787 122.709 119.914 0.014 0.000 2.656 16 V HA 0.900 5.077 4.120 0.096 0.000 0.307 16 V C 0.256 176.365 176.094 0.024 0.000 1.051 16 V CA -0.396 61.922 62.300 0.031 0.000 0.893 16 V CB 2.152 33.998 31.823 0.038 0.000 0.999 16 V HN 1.145 nan 8.190 nan 0.000 0.426 17 A N 2.008 124.853 122.820 0.042 0.000 2.274 17 A HA 0.623 5.001 4.320 0.096 0.000 0.309 17 A C -0.426 177.183 177.584 0.042 0.000 1.226 17 A CA -0.254 51.808 52.037 0.041 0.000 0.853 17 A CB 0.457 19.510 19.000 0.088 0.000 1.146 17 A HN 0.799 nan 8.150 nan 0.000 0.518 18 D N 1.686 122.102 120.400 0.027 0.000 2.485 18 D HA 0.515 5.213 4.640 0.096 0.000 0.221 18 D C -0.339 175.979 176.300 0.030 0.000 1.112 18 D CA 0.699 54.714 54.000 0.024 0.000 0.911 18 D CB 0.401 41.209 40.800 0.013 0.000 1.019 18 D HN 0.514 nan 8.370 nan 0.000 0.516 19 T N 0.344 114.923 114.554 0.041 0.000 2.907 19 T HA 0.498 4.906 4.350 0.096 0.000 0.344 19 T C 0.615 175.341 174.700 0.043 0.000 1.675 19 T CA -0.293 61.831 62.100 0.042 0.000 1.076 19 T CB 0.888 69.796 68.868 0.067 0.000 1.483 19 T HN 0.104 nan 8.240 nan 0.000 0.487 20 G N 0.843 109.640 108.800 -0.005 0.000 3.020 20 G HA2 0.173 4.191 3.960 0.096 0.000 0.217 20 G HA3 0.173 4.191 3.960 0.096 0.000 0.217 20 G C 0.273 175.183 174.900 0.016 0.000 1.144 20 G CA -0.013 45.060 45.100 -0.045 0.000 0.760 20 G HN 0.670 nan 8.290 nan 0.000 0.548 21 D N 1.315 121.738 120.400 0.039 0.000 2.483 21 D HA 0.115 4.813 4.640 0.096 0.000 0.220 21 D C 1.535 177.876 176.300 0.068 0.000 1.173 21 D CA -0.869 53.160 54.000 0.048 0.000 0.964 21 D CB -0.099 40.775 40.800 0.123 0.000 1.046 21 D HN 0.267 nan 8.370 nan 0.000 0.517 22 F N 1.662 121.716 119.950 0.173 0.000 2.250 22 F HA -0.051 4.533 4.527 0.096 0.000 0.301 22 F C 1.624 177.524 175.800 0.167 0.000 1.077 22 F CA 0.525 58.616 58.000 0.151 0.000 1.348 22 F CB -0.565 38.501 39.000 0.111 0.000 1.040 22 F HN 0.191 nan 8.300 nan 0.000 0.509 23 E N 1.039 121.204 120.200 -0.058 0.000 2.338 23 E HA -0.088 4.320 4.350 0.096 0.000 0.197 23 E C 2.061 178.689 176.600 0.047 0.000 1.007 23 E CA 0.897 57.315 56.400 0.029 0.000 0.849 23 E CB -0.234 29.424 29.700 -0.069 0.000 0.774 23 E HN 0.553 nan 8.360 nan 0.000 0.506 24 L N 0.241 121.509 121.223 0.074 0.000 2.446 24 L HA 0.031 4.429 4.340 0.096 0.000 0.219 24 L C 2.144 179.093 176.870 0.131 0.000 1.116 24 L CA 0.181 55.080 54.840 0.099 0.000 0.844 24 L CB -0.048 42.108 42.059 0.161 0.000 0.970 24 L HN 0.134 nan 8.230 nan 0.000 0.457 25 I N -0.255 120.412 120.570 0.162 0.000 2.286 25 I HA -0.221 4.006 4.170 0.096 0.000 0.245 25 I C 2.684 178.863 176.117 0.104 0.000 1.104 25 I CA 0.844 62.260 61.300 0.192 0.000 1.397 25 I CB -0.273 37.841 38.000 0.190 0.000 1.072 25 I HN 0.167 nan 8.210 nan 0.000 0.417 26 K N 2.339 122.771 120.400 0.052 0.000 2.063 26 K HA -0.212 4.166 4.320 0.096 0.000 0.208 26 K C 1.931 178.489 176.600 -0.070 0.000 1.048 26 K CA 1.800 58.096 56.287 0.014 0.000 0.928 26 K CB -0.290 32.223 32.500 0.023 0.000 0.713 26 K HN 0.464 nan 8.250 nan 0.000 0.442 27 K N -1.038 119.235 120.400 -0.210 0.000 2.442 27 K HA -0.158 4.219 4.320 0.096 0.000 0.199 27 K C 1.069 177.400 176.600 -0.448 0.000 1.044 27 K CA 1.389 57.455 56.287 -0.370 0.000 0.941 27 K CB -0.273 31.920 32.500 -0.512 0.000 0.759 27 K HN 0.134 nan 8.250 nan 0.000 0.472 28 Y N 0.862 121.174 120.300 0.021 0.000 2.442 28 Y HA 0.281 4.890 4.550 0.097 0.000 0.250 28 Y C -0.272 175.636 175.900 0.013 0.000 1.113 28 Y CA -0.786 57.321 58.100 0.012 0.000 1.273 28 Y CB 0.450 38.916 38.460 0.010 0.000 1.138 28 Y HN -0.100 nan 8.280 nan 0.000 0.522 29 K N 1.063 121.531 120.400 0.115 0.000 3.451 29 K HA -0.175 4.202 4.320 0.096 0.000 0.273 29 K C -2.791 173.862 176.600 0.087 0.000 0.944 29 K CA 0.093 56.428 56.287 0.080 0.000 0.734 29 K CB -1.169 31.360 32.500 0.049 0.000 1.437 29 K HN 0.287 nan 8.250 nan 0.000 0.454 30 P HA 0.056 nan 4.420 nan 0.000 0.276 30 P C 0.920 178.256 177.300 0.060 0.000 1.261 30 P CA -0.459 62.687 63.100 0.077 0.000 0.800 30 P CB 1.076 32.826 31.700 0.085 0.000 1.066 31 V N -0.249 119.694 119.914 0.048 0.000 2.302 31 V HA -0.019 4.159 4.120 0.096 0.000 0.243 31 V C 0.828 176.949 176.094 0.045 0.000 1.036 31 V CA 1.865 64.191 62.300 0.043 0.000 1.020 31 V CB -0.759 31.088 31.823 0.041 0.000 0.657 31 V HN 0.535 nan 8.190 nan 0.000 0.453 32 D N -1.672 118.757 120.400 0.049 0.000 2.525 32 D HA 0.773 5.471 4.640 0.096 0.000 0.249 32 D C -0.416 175.917 176.300 0.054 0.000 1.072 32 D CA 0.091 54.120 54.000 0.049 0.000 1.067 32 D CB 1.995 42.828 40.800 0.055 0.000 1.282 32 D HN 0.320 nan 8.370 nan 0.000 0.587 33 A N -0.341 122.511 122.820 0.052 0.000 2.539 33 A HA 0.744 5.122 4.320 0.096 0.000 0.296 33 A C -0.830 176.785 177.584 0.050 0.000 1.073 33 A CA -0.641 51.431 52.037 0.060 0.000 0.700 33 A CB 1.597 20.645 19.000 0.080 0.000 1.296 33 A HN 0.494 nan 8.150 nan 0.000 0.405 34 T N -0.927 113.655 114.554 0.046 0.000 2.876 34 T HA 0.809 5.217 4.350 0.096 0.000 0.289 34 T C -0.156 174.559 174.700 0.026 0.000 1.014 34 T CA -0.033 62.087 62.100 0.033 0.000 0.986 34 T CB 1.450 70.333 68.868 0.025 0.000 1.021 34 T HN 1.587 nan 8.240 nan 0.000 0.458 35 T N -0.117 114.444 114.554 0.012 0.000 2.907 35 T HA 0.844 5.252 4.350 0.096 0.000 0.290 35 T C -0.788 173.869 174.700 -0.072 0.000 1.066 35 T CA -0.862 61.227 62.100 -0.017 0.000 1.012 35 T CB 1.737 70.602 68.868 -0.005 0.000 1.184 35 T HN 1.042 nan 8.240 nan 0.000 0.522 36 N N -0.918 117.704 118.700 -0.129 0.000 2.934 36 N HA 0.512 5.310 4.740 0.096 0.000 0.253 36 N C -2.833 172.494 175.510 -0.305 0.000 1.466 36 N CA -1.960 50.902 53.050 -0.312 0.000 0.858 36 N CB 0.659 38.919 38.487 -0.378 0.000 1.459 36 N HN 0.241 nan 8.380 nan 0.000 0.532 37 P HA -0.042 nan 4.420 nan 0.000 0.218 37 P C 0.720 178.002 177.300 -0.030 0.000 1.148 37 P CA 1.449 64.424 63.100 -0.209 0.000 0.822 37 P CB 0.174 31.756 31.700 -0.197 0.000 0.784 38 S N -0.779 114.979 115.700 0.097 0.000 2.371 38 S HA -0.039 4.489 4.470 0.096 0.000 0.224 38 S C 1.806 176.434 174.600 0.047 0.000 1.029 38 S CA 0.978 59.272 58.200 0.157 0.000 0.978 38 S CB -0.995 62.385 63.200 0.300 0.000 0.833 38 S HN 0.124 nan 8.310 nan 0.000 0.466 39 L N 1.070 122.298 121.223 0.009 0.000 2.093 39 L HA -0.059 4.339 4.340 0.096 0.000 0.208 39 L C 2.130 178.910 176.870 -0.150 0.000 1.085 39 L CA 0.655 55.467 54.840 -0.046 0.000 0.755 39 L CB -0.529 41.508 42.059 -0.036 0.000 0.904 39 L HN 0.283 nan 8.230 nan 0.000 0.435 40 I N -0.250 120.211 120.570 -0.183 0.000 2.179 40 I HA -0.270 3.958 4.170 0.096 0.000 0.242 40 I C 2.536 178.497 176.117 -0.260 0.000 1.088 40 I CA 1.376 62.483 61.300 -0.321 0.000 1.357 40 I CB -0.907 36.970 38.000 -0.205 0.000 1.051 40 I HN 0.251 nan 8.210 nan 0.000 0.409 41 L N 1.305 122.463 121.223 -0.109 0.000 2.012 41 L HA -0.226 4.172 4.340 0.096 0.000 0.210 41 L C 2.583 179.429 176.870 -0.039 0.000 1.073 41 L CA 1.997 56.811 54.840 -0.044 0.000 0.748 41 L CB -0.830 41.234 42.059 0.008 0.000 0.891 41 L HN 0.151 nan 8.230 nan 0.000 0.431 42 K N -0.814 119.561 120.400 -0.041 0.000 2.032 42 K HA -0.204 4.174 4.320 0.096 0.000 0.209 42 K C 1.989 178.584 176.600 -0.009 0.000 1.048 42 K CA 1.547 57.827 56.287 -0.011 0.000 0.927 42 K CB -0.298 32.201 32.500 -0.002 0.000 0.712 42 K HN 0.465 nan 8.250 nan 0.000 0.441 43 A N 0.577 123.333 122.820 -0.107 0.000 1.877 43 A HA -0.110 4.268 4.320 0.096 0.000 0.216 43 A C 2.242 179.876 177.584 0.084 0.000 1.186 43 A CA 1.637 53.621 52.037 -0.088 0.000 0.620 43 A CB -0.693 17.942 19.000 -0.610 0.000 0.822 43 A HN 0.188 nan 8.150 nan 0.000 0.443 44 V N 0.284 120.175 119.914 -0.038 0.000 2.469 44 V HA -0.259 3.919 4.120 0.096 0.000 0.251 44 V C 2.182 178.374 176.094 0.163 0.000 1.064 44 V CA 2.310 64.705 62.300 0.158 0.000 1.066 44 V CB -0.610 31.271 31.823 0.097 0.000 0.667 44 V HN 0.551 nan 8.190 nan 0.000 0.461 45 K N -0.398 120.064 120.400 0.104 0.000 2.444 45 K HA 0.062 4.440 4.320 0.096 0.000 0.193 45 K C 0.424 177.077 176.600 0.088 0.000 1.024 45 K CA -0.049 56.290 56.287 0.087 0.000 1.077 45 K CB 0.146 32.680 32.500 0.056 0.000 0.833 45 K HN 0.448 nan 8.250 nan 0.000 0.517 46 E N 1.490 121.766 120.200 0.126 0.000 2.344 46 E HA -0.063 4.345 4.350 0.096 0.000 0.270 46 E C 0.735 177.359 176.600 0.040 0.000 1.021 46 E CA 0.179 56.621 56.400 0.071 0.000 0.887 46 E CB 1.481 31.226 29.700 0.075 0.000 0.997 46 E HN 0.043 nan 8.360 nan 0.000 0.429 47 Q N 4.037 123.830 119.800 -0.011 0.000 2.135 47 Q HA -0.215 4.183 4.340 0.096 0.000 0.204 47 Q C 1.712 177.676 176.000 -0.060 0.000 0.981 47 Q CA 2.049 57.842 55.803 -0.016 0.000 0.856 47 Q CB -0.033 28.691 28.738 -0.023 0.000 0.902 47 Q HN 0.545 nan 8.270 nan 0.000 0.425 48 K N -1.569 118.723 120.400 -0.179 0.000 2.280 48 K HA -0.166 4.212 4.320 0.096 0.000 0.202 48 K C 0.450 176.860 176.600 -0.317 0.000 1.047 48 K CA 1.365 57.465 56.287 -0.311 0.000 0.942 48 K CB -0.221 31.975 32.500 -0.506 0.000 0.739 48 K HN 0.249 nan 8.250 nan 0.000 0.457 49 Y N 0.939 121.282 120.300 0.071 0.000 2.555 49 Y HA 0.219 4.826 4.550 0.096 0.000 0.259 49 Y C 2.277 178.245 175.900 0.114 0.000 1.179 49 Y CA -0.604 57.573 58.100 0.129 0.000 1.230 49 Y CB 0.425 39.053 38.460 0.280 0.000 1.146 49 Y HN 0.127 nan 8.280 nan 0.000 0.526 50 S N 0.815 116.615 115.700 0.168 0.000 2.359 50 S HA -0.216 4.312 4.470 0.096 0.000 0.224 50 S C 1.952 176.613 174.600 0.102 0.000 1.035 50 S CA 2.085 60.358 58.200 0.122 0.000 1.018 50 S CB -0.104 63.137 63.200 0.069 0.000 0.876 50 S HN 0.504 nan 8.310 nan 0.000 0.448 51 N N 1.387 120.138 118.700 0.085 0.000 2.120 51 N HA -0.059 4.739 4.740 0.096 0.000 0.188 51 N C 1.651 177.197 175.510 0.061 0.000 1.024 51 N CA 1.173 54.260 53.050 0.062 0.000 0.852 51 N CB -0.873 37.644 38.487 0.049 0.000 1.003 51 N HN 0.389 nan 8.380 nan 0.000 0.424 52 L N 0.935 122.211 121.223 0.088 0.000 2.012 52 L HA -0.084 4.313 4.340 0.096 0.000 0.210 52 L C 1.952 178.826 176.870 0.006 0.000 1.073 52 L CA 1.367 56.226 54.840 0.032 0.000 0.748 52 L CB -0.655 41.423 42.059 0.033 0.000 0.891 52 L HN -0.082 nan 8.230 nan 0.000 0.431 53 V N 0.169 120.126 119.914 0.072 0.000 2.295 53 V HA -0.278 3.900 4.120 0.096 0.000 0.246 53 V C 2.824 178.950 176.094 0.054 0.000 1.049 53 V CA 1.676 64.028 62.300 0.085 0.000 1.024 53 V CB -1.453 30.465 31.823 0.158 0.000 0.648 53 V HN 0.618 nan 8.190 nan 0.000 0.447 54 A N 0.072 122.924 122.820 0.053 0.000 1.933 54 A HA -0.259 4.119 4.320 0.096 0.000 0.218 54 A C 2.195 179.790 177.584 0.019 0.000 1.175 54 A CA 2.079 54.138 52.037 0.036 0.000 0.628 54 A CB -0.499 18.523 19.000 0.036 0.000 0.814 54 A HN 0.583 nan 8.150 nan 0.000 0.444 55 E N -0.079 120.128 120.200 0.011 0.000 2.072 55 E HA -0.115 4.293 4.350 0.096 0.000 0.191 55 E C 1.946 178.537 176.600 -0.016 0.000 0.985 55 E CA 2.112 58.509 56.400 -0.004 0.000 0.801 55 E CB -0.675 29.019 29.700 -0.011 0.000 0.750 55 E HN 0.496 nan 8.360 nan 0.000 0.452 56 T N 0.857 115.398 114.554 -0.022 0.000 2.674 56 T HA -0.084 4.324 4.350 0.096 0.000 0.265 56 T C 1.951 176.642 174.700 -0.014 0.000 1.039 56 T CA 1.544 63.625 62.100 -0.032 0.000 1.150 56 T CB -0.335 68.507 68.868 -0.043 0.000 0.864 56 T HN 0.157 nan 8.240 nan 0.000 0.427 57 I N 1.153 121.725 120.570 0.003 0.000 2.151 57 I HA -0.224 4.004 4.170 0.096 0.000 0.243 57 I C 2.810 178.929 176.117 0.003 0.000 1.080 57 I CA 1.247 62.553 61.300 0.010 0.000 1.339 57 I CB -0.446 37.567 38.000 0.022 0.000 1.039 57 I HN 0.253 nan 8.210 nan 0.000 0.409 58 S N 0.515 116.215 115.700 0.001 0.000 2.368 58 S HA -0.241 4.287 4.470 0.096 0.000 0.224 58 S C 2.141 176.736 174.600 -0.008 0.000 1.029 58 S CA 1.657 59.856 58.200 -0.002 0.000 0.988 58 S CB -0.160 63.040 63.200 -0.000 0.000 0.838 58 S HN 0.353 nan 8.310 nan 0.000 0.462 59 K N 0.319 120.710 120.400 -0.015 0.000 2.025 59 K HA -0.042 4.335 4.320 0.096 0.000 0.207 59 K C 1.953 178.540 176.600 -0.022 0.000 1.049 59 K CA 1.585 57.860 56.287 -0.021 0.000 0.933 59 K CB -0.285 32.197 32.500 -0.031 0.000 0.714 59 K HN 0.301 nan 8.250 nan 0.000 0.438 60 V N 1.858 121.759 119.914 -0.023 0.000 2.295 60 V HA -0.247 3.931 4.120 0.096 0.000 0.246 60 V C 2.456 178.540 176.094 -0.015 0.000 1.049 60 V CA 2.056 64.342 62.300 -0.023 0.000 1.024 60 V CB -0.518 31.292 31.823 -0.022 0.000 0.648 60 V HN 0.431 nan 8.190 nan 0.000 0.447 61 K N 0.391 120.786 120.400 -0.009 0.000 2.044 61 K HA -0.257 4.121 4.320 0.096 0.000 0.210 61 K C 2.163 178.758 176.600 -0.007 0.000 1.049 61 K CA 1.933 58.217 56.287 -0.005 0.000 0.927 61 K CB -0.398 32.102 32.500 -0.001 0.000 0.713 61 K HN 0.429 nan 8.250 nan 0.000 0.443 62 A N 1.269 124.084 122.820 -0.009 0.000 1.902 62 A HA -0.140 4.237 4.320 0.096 0.000 0.217 62 A C 1.600 179.177 177.584 -0.012 0.000 1.181 62 A CA 1.745 53.776 52.037 -0.010 0.000 0.623 62 A CB -0.470 18.524 19.000 -0.010 0.000 0.818 62 A HN 0.421 nan 8.150 nan 0.000 0.443 63 N N 0.483 119.173 118.700 -0.016 0.000 2.461 63 N HA 0.006 4.804 4.740 0.096 0.000 0.188 63 N C -0.350 175.149 175.510 -0.017 0.000 1.134 63 N CA 0.372 53.411 53.050 -0.018 0.000 0.878 63 N CB 0.040 38.513 38.487 -0.024 0.000 0.972 63 N HN 0.436 nan 8.380 nan 0.000 0.456 64 N N 0.332 119.024 118.700 -0.015 0.000 2.672 64 N HA 0.140 4.938 4.740 0.096 0.000 0.295 64 N C -2.074 173.430 175.510 -0.009 0.000 1.924 64 N CA -0.706 52.336 53.050 -0.013 0.000 0.851 64 N CB 1.796 40.274 38.487 -0.015 0.000 1.281 64 N HN 0.108 nan 8.380 nan 0.000 0.494 65 P HA -0.028 nan 4.420 nan 0.000 0.222 65 P C 0.259 177.557 177.300 -0.003 0.000 1.147 65 P CA 1.114 64.211 63.100 -0.005 0.000 0.790 65 P CB 0.527 32.224 31.700 -0.005 0.000 0.780 66 D N -0.663 119.734 120.400 -0.005 0.000 2.339 66 D HA 0.120 4.818 4.640 0.096 0.000 0.217 66 D C 0.853 177.152 176.300 -0.002 0.000 1.050 66 D CA 0.075 54.073 54.000 -0.003 0.000 0.856 66 D CB 0.027 40.824 40.800 -0.004 0.000 0.922 66 D HN 0.238 nan 8.370 nan 0.000 0.518 67 L N 2.260 123.482 121.223 -0.003 0.000 2.380 67 L HA 0.089 4.487 4.340 0.096 0.000 0.273 67 L C 0.928 177.799 176.870 0.002 0.000 1.138 67 L CA -0.716 54.123 54.840 -0.001 0.000 0.832 67 L CB 0.378 42.435 42.059 -0.003 0.000 1.124 67 L HN -0.019 nan 8.230 nan 0.000 0.454 68 N N 0.930 119.633 118.700 0.004 0.000 2.288 68 N HA -0.042 4.756 4.740 0.096 0.000 0.237 68 N C 0.839 176.354 175.510 0.009 0.000 1.311 68 N CA 0.064 53.118 53.050 0.007 0.000 0.909 68 N CB 0.359 38.851 38.487 0.008 0.000 1.167 68 N HN 0.559 nan 8.380 nan 0.000 0.476 69 S N -0.708 114.998 115.700 0.011 0.000 2.365 69 S HA -0.293 4.235 4.470 0.096 0.000 0.221 69 S C 1.322 175.932 174.600 0.017 0.000 1.037 69 S CA 1.964 60.172 58.200 0.014 0.000 1.060 69 S CB -0.860 62.348 63.200 0.014 0.000 0.974 69 S HN 0.725 nan 8.310 nan 0.000 0.427 70 D N 0.566 120.977 120.400 0.019 0.000 2.117 70 D HA -0.096 4.602 4.640 0.096 0.000 0.197 70 D C 1.579 177.894 176.300 0.025 0.000 0.987 70 D CA 1.490 55.505 54.000 0.024 0.000 0.829 70 D CB -0.502 40.314 40.800 0.026 0.000 0.961 70 D HN 0.398 nan 8.370 nan 0.000 0.460 71 D N -0.356 120.055 120.400 0.019 0.000 2.144 71 D HA -0.134 4.564 4.640 0.096 0.000 0.199 71 D C 2.044 178.351 176.300 0.012 0.000 0.984 71 D CA 0.394 54.404 54.000 0.016 0.000 0.834 71 D CB -0.329 40.476 40.800 0.008 0.000 0.955 71 D HN 0.246 nan 8.370 nan 0.000 0.465 72 L N 0.538 121.767 121.223 0.011 0.000 2.027 72 L HA -0.121 4.277 4.340 0.096 0.000 0.206 72 L C 2.219 179.097 176.870 0.014 0.000 1.074 72 L CA 1.302 56.147 54.840 0.008 0.000 0.745 72 L CB -0.551 41.512 42.059 0.007 0.000 0.898 72 L HN -0.132 nan 8.230 nan 0.000 0.433 73 V N 0.113 120.040 119.914 0.021 0.000 2.287 73 V HA -0.291 3.887 4.120 0.096 0.000 0.248 73 V C 2.739 178.855 176.094 0.038 0.000 1.053 73 V CA 1.841 64.158 62.300 0.029 0.000 1.027 73 V CB -0.805 31.038 31.823 0.032 0.000 0.646 73 V HN 0.427 nan 8.190 nan 0.000 0.447 74 K N -0.070 120.355 120.400 0.042 0.000 2.057 74 K HA -0.212 4.166 4.320 0.096 0.000 0.207 74 K C 2.138 178.760 176.600 0.037 0.000 1.049 74 K CA 1.626 57.949 56.287 0.061 0.000 0.931 74 K CB -0.335 32.206 32.500 0.069 0.000 0.714 74 K HN 0.491 nan 8.250 nan 0.000 0.440 75 E N 1.215 121.419 120.200 0.008 0.000 2.072 75 E HA -0.072 4.336 4.350 0.096 0.000 0.191 75 E C 1.942 178.535 176.600 -0.013 0.000 0.985 75 E CA 0.913 57.302 56.400 -0.019 0.000 0.801 75 E CB -0.188 29.498 29.700 -0.024 0.000 0.750 75 E HN 0.266 nan 8.360 nan 0.000 0.452 76 I N 0.268 120.841 120.570 0.004 0.000 2.226 76 I HA -0.253 3.975 4.170 0.096 0.000 0.245 76 I C 2.367 178.499 176.117 0.026 0.000 1.100 76 I CA 1.017 62.323 61.300 0.010 0.000 1.374 76 I CB -0.435 37.575 38.000 0.018 0.000 1.057 76 I HN 0.179 nan 8.210 nan 0.000 0.413 77 A N 0.759 123.606 122.820 0.045 0.000 1.908 77 A HA -0.231 4.146 4.320 0.096 0.000 0.218 77 A C 2.404 180.032 177.584 0.073 0.000 1.181 77 A CA 1.666 53.744 52.037 0.069 0.000 0.627 77 A CB -0.812 18.240 19.000 0.086 0.000 0.818 77 A HN 0.474 nan 8.150 nan 0.000 0.445 78 I N -1.018 119.585 120.570 0.054 0.000 2.353 78 I HA -0.189 4.038 4.170 0.096 0.000 0.248 78 I C 2.345 178.439 176.117 -0.038 0.000 1.119 78 I CA 1.908 63.219 61.300 0.019 0.000 1.417 78 I CB -0.056 37.892 38.000 -0.087 0.000 1.078 78 I HN 0.430 nan 8.210 nan 0.000 0.421 79 E N 1.106 121.278 120.200 -0.047 0.000 2.110 79 E HA -0.210 4.198 4.350 0.096 0.000 0.193 79 E C 2.026 178.591 176.600 -0.058 0.000 0.988 79 E CA 1.528 57.882 56.400 -0.078 0.000 0.804 79 E CB -0.200 29.463 29.700 -0.062 0.000 0.745 79 E HN 0.548 nan 8.360 nan 0.000 0.458 80 I N -0.016 120.561 120.570 0.011 0.000 2.202 80 I HA -0.229 3.999 4.170 0.096 0.000 0.242 80 I C 2.273 178.496 176.117 0.177 0.000 1.091 80 I CA 0.660 62.015 61.300 0.093 0.000 1.368 80 I CB -0.296 37.796 38.000 0.154 0.000 1.058 80 I HN 0.241 nan 8.210 nan 0.000 0.410 81 L N 0.714 122.008 121.223 0.117 0.000 1.990 81 L HA -0.205 4.193 4.340 0.096 0.000 0.213 81 L C 2.378 179.283 176.870 0.057 0.000 1.072 81 L CA 1.991 56.897 54.840 0.111 0.000 0.755 81 L CB -0.620 41.487 42.059 0.081 0.000 0.889 81 L HN -0.012 nan 8.230 nan 0.000 0.432 82 V N -0.819 119.031 119.914 -0.108 0.000 2.427 82 V HA -0.232 3.946 4.120 0.096 0.000 0.248 82 V C 2.587 178.503 176.094 -0.297 0.000 1.051 82 V CA 1.718 63.778 62.300 -0.400 0.000 1.048 82 V CB -0.668 30.776 31.823 -0.633 0.000 0.666 82 V HN 0.527 nan 8.190 nan 0.000 0.456 83 S N -0.114 115.468 115.700 -0.196 0.000 2.359 83 S HA -0.167 4.361 4.470 0.096 0.000 0.224 83 S C 1.772 176.201 174.600 -0.286 0.000 1.035 83 S CA 1.755 59.804 58.200 -0.252 0.000 1.018 83 S CB -0.437 62.590 63.200 -0.288 0.000 0.876 83 S HN 0.538 nan 8.310 nan 0.000 0.448 84 F N 1.749 121.630 119.950 -0.116 0.000 2.134 84 F HA 0.007 4.592 4.527 0.097 0.000 0.299 84 F C 2.646 178.402 175.800 -0.073 0.000 1.097 84 F CA 0.958 58.904 58.000 -0.090 0.000 1.264 84 F CB -1.128 37.861 39.000 -0.019 0.000 1.001 84 F HN 0.290 nan 8.300 nan 0.000 0.479 85 G N 0.258 109.157 108.800 0.166 0.000 2.440 85 G HA2 -0.234 3.784 3.960 0.096 0.000 0.218 85 G HA3 -0.234 3.784 3.960 0.096 0.000 0.218 85 G C 1.779 176.772 174.900 0.156 0.000 1.154 85 G CA 1.083 46.315 45.100 0.219 0.000 0.767 85 G HN 0.358 nan 8.290 nan 0.000 0.552 86 I N 0.249 120.851 120.570 0.054 0.000 2.226 86 I HA -0.140 4.087 4.170 0.096 0.000 0.245 86 I C 2.708 178.736 176.117 -0.149 0.000 1.100 86 I CA 0.991 62.283 61.300 -0.014 0.000 1.374 86 I CB -0.093 37.850 38.000 -0.095 0.000 1.057 86 I HN 0.015 nan 8.210 nan 0.000 0.413 87 K N 0.706 120.898 120.400 -0.347 0.000 2.097 87 K HA -0.076 4.302 4.320 0.096 0.000 0.206 87 K C 2.019 178.379 176.600 -0.400 0.000 1.049 87 K CA 1.396 57.278 56.287 -0.674 0.000 0.933 87 K CB -0.321 31.176 32.500 -1.673 0.000 0.717 87 K HN 0.386 nan 8.250 nan 0.000 0.442 88 I N 0.896 121.379 120.570 -0.144 0.000 2.233 88 I HA -0.240 3.988 4.170 0.096 0.000 0.243 88 I C 2.203 178.340 176.117 0.033 0.000 1.093 88 I CA 0.843 62.177 61.300 0.057 0.000 1.380 88 I CB -0.245 37.831 38.000 0.128 0.000 1.067 88 I HN 0.015 nan 8.210 nan 0.000 0.413 89 L N 0.327 121.557 121.223 0.013 0.000 2.187 89 L HA -0.248 4.149 4.340 0.096 0.000 0.213 89 L C 1.912 178.780 176.870 -0.004 0.000 1.100 89 L CA 1.041 55.885 54.840 0.008 0.000 0.765 89 L CB -0.686 41.379 42.059 0.010 0.000 0.904 89 L HN 0.286 nan 8.230 nan 0.000 0.437 90 D N -0.334 120.050 120.400 -0.027 0.000 2.219 90 D HA -0.109 4.589 4.640 0.096 0.000 0.205 90 D C 1.858 178.164 176.300 0.009 0.000 0.970 90 D CA 1.462 55.448 54.000 -0.023 0.000 0.851 90 D CB 0.196 40.963 40.800 -0.055 0.000 0.943 90 D HN 0.374 nan 8.370 nan 0.000 0.488 91 V N -1.239 118.695 119.914 0.033 0.000 3.427 91 V HA 0.311 4.489 4.120 0.096 0.000 0.305 91 V C 0.579 176.707 176.094 0.057 0.000 1.412 91 V CA -0.438 61.898 62.300 0.060 0.000 1.086 91 V CB -0.748 31.139 31.823 0.106 0.000 0.964 91 V HN 0.049 nan 8.190 nan 0.000 0.439 92 I N -4.345 116.252 120.570 0.045 0.000 3.145 92 I HA 0.689 4.917 4.170 0.096 0.000 0.313 92 I C 0.702 176.834 176.117 0.026 0.000 1.122 92 I CA -0.759 60.566 61.300 0.043 0.000 0.987 92 I CB 2.103 40.134 38.000 0.051 0.000 1.236 92 I HN -0.230 nan 8.210 nan 0.000 0.453 93 E N 1.968 122.182 120.200 0.025 0.000 2.340 93 E HA 0.200 4.608 4.350 0.096 0.000 0.194 93 E C 0.935 177.541 176.600 0.010 0.000 0.996 93 E CA 0.539 56.948 56.400 0.016 0.000 0.869 93 E CB 0.545 30.256 29.700 0.018 0.000 0.835 93 E HN 0.889 nan 8.360 nan 0.000 0.493 94 G N 0.991 109.800 108.800 0.016 0.000 2.882 94 G HA2 0.288 4.305 3.960 0.096 0.000 0.164 94 G HA3 0.288 4.305 3.960 0.096 0.000 0.164 94 G C -0.041 174.854 174.900 -0.008 0.000 1.429 94 G CA -0.404 44.703 45.100 0.011 0.000 1.059 94 G HN -0.084 nan 8.290 nan 0.000 0.581 95 K N -1.313 119.083 120.400 -0.007 0.000 2.139 95 K HA 0.616 4.994 4.320 0.096 0.000 0.243 95 K C -1.309 175.277 176.600 -0.022 0.000 0.983 95 K CA -0.644 55.619 56.287 -0.041 0.000 0.890 95 K CB 2.432 34.901 32.500 -0.051 0.000 1.090 95 K HN 0.205 nan 8.250 nan 0.000 0.445 96 V N 0.776 120.655 119.914 -0.057 0.000 2.680 96 V HA 0.327 4.504 4.120 0.096 0.000 0.309 96 V C -1.071 175.003 176.094 -0.032 0.000 1.052 96 V CA -0.416 61.873 62.300 -0.018 0.000 0.908 96 V CB 2.060 33.892 31.823 0.014 0.000 1.001 96 V HN 0.775 nan 8.190 nan 0.000 0.431 97 S N 4.060 119.766 115.700 0.010 0.000 2.457 97 S HA 0.620 5.148 4.470 0.096 0.000 0.289 97 S C -0.399 174.221 174.600 0.035 0.000 1.163 97 S CA -0.412 57.795 58.200 0.012 0.000 1.078 97 S CB 1.362 64.576 63.200 0.022 0.000 0.987 97 S HN 0.815 nan 8.310 nan 0.000 0.482 98 S N 2.306 118.036 115.700 0.050 0.000 2.561 98 S HA 0.316 4.844 4.470 0.096 0.000 0.303 98 S C -0.510 174.117 174.600 0.045 0.000 1.110 98 S CA -0.806 57.445 58.200 0.086 0.000 1.034 98 S CB 1.499 64.829 63.200 0.216 0.000 1.010 98 S HN 0.781 nan 8.310 nan 0.000 0.482 99 E N 2.588 122.778 120.200 -0.017 0.000 2.249 99 E HA 0.426 4.834 4.350 0.096 0.000 0.280 99 E C 0.182 176.743 176.600 -0.066 0.000 1.016 99 E CA -0.829 55.525 56.400 -0.077 0.000 0.830 99 E CB 0.851 30.424 29.700 -0.212 0.000 1.081 99 E HN 0.522 nan 8.360 nan 0.000 0.395 100 V N 1.802 121.664 119.914 -0.087 0.000 3.237 100 V HA 0.079 4.257 4.120 0.096 0.000 0.305 100 V C 0.504 176.317 176.094 -0.468 0.000 1.096 100 V CA -0.698 61.462 62.300 -0.234 0.000 1.130 100 V CB 1.058 32.788 31.823 -0.155 0.000 1.048 100 V HN 0.770 nan 8.190 nan 0.000 0.484 101 D N 2.081 121.891 120.400 -0.984 0.000 2.472 101 D HA 0.131 4.829 4.640 0.096 0.000 0.248 101 D C 1.141 177.244 176.300 -0.328 0.000 1.174 101 D CA 0.803 54.431 54.000 -0.620 0.000 0.883 101 D CB 1.574 41.923 40.800 -0.752 0.000 1.149 101 D HN 0.921 nan 8.370 nan 0.000 0.488 102 A N 5.356 128.076 122.820 -0.167 0.000 2.076 102 A HA -0.192 4.186 4.320 0.096 0.000 0.220 102 A C 2.048 179.597 177.584 -0.058 0.000 1.160 102 A CA 1.014 53.010 52.037 -0.069 0.000 0.653 102 A CB -0.152 18.891 19.000 0.072 0.000 0.801 102 A HN 0.691 nan 8.150 nan 0.000 0.455 103 R N -0.470 119.997 120.500 -0.054 0.000 2.285 103 R HA -0.050 4.348 4.340 0.096 0.000 0.213 103 R C 1.391 177.693 176.300 0.003 0.000 1.068 103 R CA 1.207 57.308 56.100 0.002 0.000 1.004 103 R CB -0.312 29.994 30.300 0.011 0.000 0.873 103 R HN 0.578 nan 8.270 nan 0.000 0.467 104 V N -3.332 116.542 119.914 -0.067 0.000 3.444 104 V HA 0.173 4.350 4.120 0.096 0.000 0.308 104 V C 1.270 177.307 176.094 -0.094 0.000 1.371 104 V CA 0.223 62.495 62.300 -0.046 0.000 1.141 104 V CB 0.885 32.676 31.823 -0.053 0.000 1.037 104 V HN -0.009 nan 8.190 nan 0.000 0.433 105 S N 1.194 116.779 115.700 -0.191 0.000 2.440 105 S HA 0.026 4.554 4.470 0.096 0.000 0.238 105 S C 0.997 175.216 174.600 -0.635 0.000 1.010 105 S CA 1.806 59.741 58.200 -0.443 0.000 0.972 105 S CB -0.452 62.383 63.200 -0.609 0.000 0.774 105 S HN 0.776 nan 8.310 nan 0.000 0.501 106 F N 1.035 120.996 119.950 0.018 0.000 2.708 106 F HA 0.417 5.001 4.527 0.096 0.000 0.300 106 F C 0.572 176.389 175.800 0.028 0.000 1.118 106 F CA -0.614 57.406 58.000 0.033 0.000 1.307 106 F CB 0.153 39.176 39.000 0.039 0.000 0.986 106 F HN 0.005 nan 8.300 nan 0.000 0.522 107 N N -0.092 118.663 118.700 0.091 0.000 2.577 107 N HA 0.129 4.927 4.740 0.096 0.000 0.275 107 N C 0.456 175.977 175.510 0.019 0.000 1.091 107 N CA 0.119 53.211 53.050 0.071 0.000 0.843 107 N CB 1.369 39.900 38.487 0.073 0.000 1.295 107 N HN -0.133 nan 8.380 nan 0.000 0.530 108 S N 1.675 117.380 115.700 0.008 0.000 2.370 108 S HA -0.141 4.387 4.470 0.096 0.000 0.226 108 S C 1.950 176.543 174.600 -0.012 0.000 1.033 108 S CA 1.541 59.724 58.200 -0.028 0.000 1.011 108 S CB -0.064 63.107 63.200 -0.047 0.000 0.852 108 S HN 0.723 nan 8.310 nan 0.000 0.457 109 A N 1.703 124.527 122.820 0.006 0.000 1.883 109 A HA -0.164 4.214 4.320 0.096 0.000 0.217 109 A C 2.467 180.065 177.584 0.023 0.000 1.186 109 A CA 2.324 54.368 52.037 0.012 0.000 0.624 109 A CB -1.483 17.528 19.000 0.018 0.000 0.822 109 A HN 0.649 nan 8.150 nan 0.000 0.444 110 T N -4.084 110.491 114.554 0.034 0.000 3.023 110 T HA -0.051 4.356 4.350 0.096 0.000 0.266 110 T C 1.702 176.445 174.700 0.072 0.000 1.093 110 T CA 1.780 63.914 62.100 0.057 0.000 1.129 110 T CB -0.644 68.261 68.868 0.062 0.000 0.899 110 T HN 0.297 nan 8.240 nan 0.000 0.491 111 T N 2.106 116.681 114.554 0.034 0.000 2.737 111 T HA 0.147 4.554 4.350 0.096 0.000 0.265 111 T C 1.839 176.570 174.700 0.052 0.000 1.038 111 T CA 1.145 63.260 62.100 0.024 0.000 1.144 111 T CB -0.399 68.450 68.868 -0.032 0.000 0.866 111 T HN 0.381 nan 8.240 nan 0.000 0.434 112 I N 1.306 121.890 120.570 0.024 0.000 2.179 112 I HA -0.197 4.031 4.170 0.096 0.000 0.242 112 I C 2.321 178.458 176.117 0.033 0.000 1.088 112 I CA 1.214 62.524 61.300 0.016 0.000 1.357 112 I CB -0.346 37.652 38.000 -0.004 0.000 1.051 112 I HN 0.155 nan 8.210 nan 0.000 0.409 113 D N 0.002 120.428 120.400 0.044 0.000 2.104 113 D HA -0.247 4.451 4.640 0.096 0.000 0.194 113 D C 1.987 178.310 176.300 0.038 0.000 0.994 113 D CA 1.568 55.588 54.000 0.034 0.000 0.830 113 D CB -0.419 40.406 40.800 0.041 0.000 0.959 113 D HN 0.367 nan 8.370 nan 0.000 0.452 114 Y N 1.365 121.659 120.300 -0.010 0.000 2.200 114 Y HA -0.146 4.462 4.550 0.097 0.000 0.290 114 Y C 2.386 178.283 175.900 -0.005 0.000 1.137 114 Y CA 1.565 59.661 58.100 -0.008 0.000 1.163 114 Y CB -0.197 38.256 38.460 -0.011 0.000 0.988 114 Y HN -0.054 nan 8.280 nan 0.000 0.518 115 A N 0.360 123.287 122.820 0.179 0.000 1.873 115 A HA -0.280 4.098 4.320 0.096 0.000 0.218 115 A C 2.158 179.762 177.584 0.034 0.000 1.193 115 A CA 2.319 54.417 52.037 0.102 0.000 0.629 115 A CB -0.641 18.392 19.000 0.055 0.000 0.826 115 A HN 0.501 nan 8.150 nan 0.000 0.447 116 K N -0.911 119.492 120.400 0.005 0.000 2.097 116 K HA -0.107 4.271 4.320 0.096 0.000 0.206 116 K C 2.321 178.894 176.600 -0.047 0.000 1.049 116 K CA 1.432 57.709 56.287 -0.018 0.000 0.933 116 K CB -0.165 32.323 32.500 -0.020 0.000 0.717 116 K HN 0.393 nan 8.250 nan 0.000 0.442 117 R N 0.587 121.023 120.500 -0.105 0.000 2.092 117 R HA -0.031 4.366 4.340 0.096 0.000 0.231 117 R C 2.266 178.481 176.300 -0.142 0.000 1.119 117 R CA 1.103 57.103 56.100 -0.167 0.000 0.970 117 R CB -0.239 29.877 30.300 -0.307 0.000 0.864 117 R HN 0.176 nan 8.270 nan 0.000 0.440 118 I N 0.611 121.115 120.570 -0.110 0.000 2.142 118 I HA -0.306 3.922 4.170 0.096 0.000 0.240 118 I C 2.057 178.253 176.117 0.133 0.000 1.078 118 I CA 1.072 62.380 61.300 0.013 0.000 1.343 118 I CB -0.258 37.818 38.000 0.126 0.000 1.046 118 I HN 0.126 nan 8.210 nan 0.000 0.405 119 I N 1.155 121.787 120.570 0.103 0.000 2.163 119 I HA -0.288 3.940 4.170 0.096 0.000 0.243 119 I C 2.881 179.047 176.117 0.082 0.000 1.085 119 I CA 1.803 63.167 61.300 0.107 0.000 1.347 119 I CB -1.639 36.376 38.000 0.025 0.000 1.044 119 I HN 0.199 nan 8.210 nan 0.000 0.408 120 A N 0.773 123.603 122.820 0.018 0.000 1.940 120 A HA -0.209 4.169 4.320 0.096 0.000 0.219 120 A C 2.362 179.938 177.584 -0.014 0.000 1.176 120 A CA 1.337 53.370 52.037 -0.008 0.000 0.631 120 A CB -0.399 18.580 19.000 -0.036 0.000 0.814 120 A HN 0.259 nan 8.150 nan 0.000 0.446 121 R N -1.411 119.065 120.500 -0.041 0.000 2.075 121 R HA -0.107 4.291 4.340 0.096 0.000 0.232 121 R C 1.938 178.180 176.300 -0.097 0.000 1.126 121 R CA 1.574 57.612 56.100 -0.103 0.000 0.963 121 R CB -1.169 29.022 30.300 -0.181 0.000 0.858 121 R HN 0.691 nan 8.270 nan 0.000 0.435 122 Y N 1.658 121.928 120.300 -0.050 0.000 2.145 122 Y HA -0.161 4.446 4.550 0.096 0.000 0.286 122 Y C 2.433 178.306 175.900 -0.046 0.000 1.145 122 Y CA 1.502 59.574 58.100 -0.047 0.000 1.148 122 Y CB -0.213 38.221 38.460 -0.044 0.000 0.981 122 Y HN 0.199 nan 8.280 nan 0.000 0.507 123 E N -0.725 119.546 120.200 0.118 0.000 2.110 123 E HA -0.165 4.243 4.350 0.096 0.000 0.193 123 E C 2.188 178.797 176.600 0.016 0.000 0.988 123 E CA 1.348 57.777 56.400 0.049 0.000 0.804 123 E CB -0.228 29.487 29.700 0.024 0.000 0.745 123 E HN 0.331 nan 8.360 nan 0.000 0.458 124 S N 1.085 116.783 115.700 -0.002 0.000 2.442 124 S HA -0.047 4.481 4.470 0.096 0.000 0.236 124 S C 1.324 175.909 174.600 -0.026 0.000 1.007 124 S CA 0.556 58.743 58.200 -0.022 0.000 0.965 124 S CB -0.044 63.133 63.200 -0.038 0.000 0.773 124 S HN 0.260 nan 8.310 nan 0.000 0.504 125 N N 0.373 119.060 118.700 -0.021 0.000 2.270 125 N HA 0.146 4.943 4.740 0.096 0.000 0.198 125 N C 1.058 176.565 175.510 -0.005 0.000 1.117 125 N CA 0.614 53.648 53.050 -0.027 0.000 0.845 125 N CB 0.815 39.270 38.487 -0.055 0.000 0.980 125 N HN 0.485 nan 8.380 nan 0.000 0.486 126 G N 1.051 109.854 108.800 0.005 0.000 2.148 126 G HA2 -0.230 3.787 3.960 0.096 0.000 0.254 126 G HA3 -0.230 3.787 3.960 0.096 0.000 0.254 126 G C 0.047 174.956 174.900 0.015 0.000 0.981 126 G CA -0.277 44.825 45.100 0.005 0.000 0.670 126 G HN 0.219 nan 8.290 nan 0.000 0.528 127 I N 1.374 121.972 120.570 0.046 0.000 2.395 127 I HA 0.270 4.498 4.170 0.096 0.000 0.289 127 I C -1.821 174.301 176.117 0.008 0.000 1.023 127 I CA -2.772 58.557 61.300 0.048 0.000 1.350 127 I CB 0.688 38.776 38.000 0.147 0.000 1.409 127 I HN -0.137 nan 8.210 nan 0.000 0.507 128 P HA 0.106 nan 4.420 nan 0.000 0.271 128 P C 0.619 177.870 177.300 -0.081 0.000 1.226 128 P CA -0.331 62.742 63.100 -0.045 0.000 0.765 128 P CB 0.407 32.079 31.700 -0.047 0.000 0.835 129 K N 2.173 122.528 120.400 -0.075 0.000 2.211 129 K HA -0.233 4.144 4.320 0.096 0.000 0.204 129 K C 1.079 177.589 176.600 -0.150 0.000 1.047 129 K CA 1.598 57.819 56.287 -0.110 0.000 0.935 129 K CB -0.449 32.007 32.500 -0.074 0.000 0.728 129 K HN 0.201 nan 8.250 nan 0.000 0.452 130 D N 1.333 121.656 120.400 -0.128 0.000 2.310 130 D HA -0.077 4.620 4.640 0.096 0.000 0.212 130 D C 1.291 177.489 176.300 -0.171 0.000 0.965 130 D CA 0.658 54.569 54.000 -0.148 0.000 0.879 130 D CB 0.172 40.904 40.800 -0.113 0.000 0.921 130 D HN 0.251 nan 8.370 nan 0.000 0.510 131 R N -0.600 119.798 120.500 -0.170 0.000 2.320 131 R HA 0.147 4.545 4.340 0.096 0.000 0.211 131 R C -0.322 175.831 176.300 -0.244 0.000 0.931 131 R CA 0.024 56.021 56.100 -0.172 0.000 1.071 131 R CB 0.873 31.090 30.300 -0.138 0.000 1.025 131 R HN 0.056 nan 8.270 nan 0.000 0.495 132 V N 1.710 121.445 119.914 -0.300 0.000 2.604 132 V HA 0.377 4.555 4.120 0.096 0.000 0.305 132 V C -0.285 175.671 176.094 -0.230 0.000 1.043 132 V CA -0.797 61.292 62.300 -0.352 0.000 0.888 132 V CB 2.500 33.984 31.823 -0.566 0.000 0.995 132 V HN 0.080 nan 8.190 nan 0.000 0.429 133 L N 4.868 125.997 121.223 -0.157 0.000 2.341 133 L HA 0.569 4.966 4.340 0.096 0.000 0.278 133 L C -0.813 176.030 176.870 -0.045 0.000 1.005 133 L CA -0.703 54.083 54.840 -0.090 0.000 0.818 133 L CB 1.912 43.959 42.059 -0.020 0.000 1.259 133 L HN 0.394 nan 8.230 nan 0.000 0.418 134 I N 3.308 123.862 120.570 -0.027 0.000 2.325 134 I HA 0.214 4.441 4.170 0.096 0.000 0.291 134 I C 0.277 176.398 176.117 0.006 0.000 1.019 134 I CA -0.180 61.124 61.300 0.006 0.000 1.302 134 I CB 1.187 39.195 38.000 0.013 0.000 1.401 134 I HN 0.572 nan 8.210 nan 0.000 0.485 135 K N 7.139 127.542 120.400 0.004 0.000 2.227 135 K HA 0.654 5.032 4.320 0.096 0.000 0.280 135 K C -1.016 175.566 176.600 -0.030 0.000 1.041 135 K CA -0.380 55.901 56.287 -0.008 0.000 0.905 135 K CB 1.003 33.492 32.500 -0.019 0.000 1.068 135 K HN 0.498 nan 8.250 nan 0.000 0.470 136 I N 3.006 123.558 120.570 -0.030 0.000 2.619 136 I HA 0.286 4.514 4.170 0.096 0.000 0.292 136 I C -0.328 175.758 176.117 -0.051 0.000 1.100 136 I CA -1.125 60.142 61.300 -0.054 0.000 1.043 136 I CB 2.076 40.039 38.000 -0.061 0.000 1.239 136 I HN 0.659 nan 8.210 nan 0.000 0.420 137 A N 4.097 126.878 122.820 -0.065 0.000 2.488 137 A HA 0.511 4.889 4.320 0.096 0.000 0.249 137 A C 0.792 178.332 177.584 -0.074 0.000 1.083 137 A CA -0.077 51.925 52.037 -0.058 0.000 0.768 137 A CB 0.335 19.290 19.000 -0.074 0.000 1.017 137 A HN 0.906 nan 8.150 nan 0.000 0.496 138 A N 3.612 126.407 122.820 -0.041 0.000 2.958 138 A HA 0.439 4.817 4.320 0.096 0.000 0.247 138 A C 1.109 178.756 177.584 0.105 0.000 1.679 138 A CA 0.411 52.451 52.037 0.005 0.000 1.345 138 A CB -1.554 17.460 19.000 0.024 0.000 1.013 138 A HN 1.147 nan 8.150 nan 0.000 0.641 139 T N -3.843 110.731 114.554 0.033 0.000 2.816 139 T HA 0.114 4.522 4.350 0.096 0.000 0.282 139 T C 1.051 175.794 174.700 0.071 0.000 0.993 139 T CA -0.543 61.639 62.100 0.136 0.000 0.994 139 T CB 0.603 69.446 68.868 -0.041 0.000 1.025 139 T HN 0.584 nan 8.240 nan 0.000 0.529 140 W N 1.084 122.318 121.300 -0.110 0.000 2.338 140 W HA -0.168 4.555 4.660 0.105 0.000 0.304 140 W C 1.455 177.843 176.519 -0.218 0.000 1.212 140 W CA 1.816 58.906 57.345 -0.426 0.000 1.264 140 W CB -0.202 29.038 29.460 -0.366 0.000 1.142 140 W HN 0.833 nan 8.180 nan 0.000 0.512 141 E N -0.225 119.954 120.200 -0.034 0.000 2.106 141 E HA -0.102 4.306 4.350 0.096 0.000 0.192 141 E C 2.453 178.935 176.600 -0.197 0.000 0.984 141 E CA 1.715 58.053 56.400 -0.102 0.000 0.806 141 E CB -1.106 28.619 29.700 0.041 0.000 0.750 141 E HN 0.322 nan 8.360 nan 0.000 0.458 142 G N 0.681 109.366 108.800 -0.191 0.000 2.402 142 G HA2 -0.212 3.806 3.960 0.096 0.000 0.216 142 G HA3 -0.212 3.806 3.960 0.096 0.000 0.216 142 G C 1.622 176.388 174.900 -0.223 0.000 1.162 142 G CA 0.683 45.674 45.100 -0.181 0.000 0.777 142 G HN 0.180 nan 8.290 nan 0.000 0.539 143 I N 0.382 120.762 120.570 -0.317 0.000 2.226 143 I HA -0.139 4.088 4.170 0.096 0.000 0.245 143 I C 2.722 178.570 176.117 -0.448 0.000 1.100 143 I CA 0.957 62.021 61.300 -0.392 0.000 1.374 143 I CB -0.101 37.585 38.000 -0.523 0.000 1.057 143 I HN -0.005 nan 8.210 nan 0.000 0.413 144 K N 1.058 121.112 120.400 -0.577 0.000 2.057 144 K HA -0.120 4.258 4.320 0.096 0.000 0.207 144 K C 2.227 178.675 176.600 -0.253 0.000 1.049 144 K CA 1.614 57.629 56.287 -0.453 0.000 0.931 144 K CB -0.549 31.689 32.500 -0.437 0.000 0.714 144 K HN 0.340 nan 8.250 nan 0.000 0.440 145 A N 1.518 124.214 122.820 -0.206 0.000 1.877 145 A HA -0.074 4.304 4.320 0.096 0.000 0.216 145 A C 2.448 179.963 177.584 -0.115 0.000 1.186 145 A CA 2.067 54.028 52.037 -0.128 0.000 0.620 145 A CB -0.647 18.293 19.000 -0.100 0.000 0.822 145 A HN 0.301 nan 8.150 nan 0.000 0.443 146 A N -0.257 122.483 122.820 -0.133 0.000 1.933 146 A HA -0.186 4.192 4.320 0.096 0.000 0.218 146 A C 2.120 179.641 177.584 -0.105 0.000 1.175 146 A CA 2.057 54.032 52.037 -0.104 0.000 0.628 146 A CB -0.476 18.461 19.000 -0.105 0.000 0.814 146 A HN 0.574 nan 8.150 nan 0.000 0.444 147 K N -0.844 119.469 120.400 -0.145 0.000 2.032 147 K HA -0.168 4.210 4.320 0.096 0.000 0.209 147 K C 1.893 178.438 176.600 -0.091 0.000 1.048 147 K CA 1.669 57.878 56.287 -0.130 0.000 0.927 147 K CB -0.279 32.118 32.500 -0.171 0.000 0.712 147 K HN 0.348 nan 8.250 nan 0.000 0.441 148 L N 1.387 122.557 121.223 -0.090 0.000 2.056 148 L HA -0.086 4.312 4.340 0.096 0.000 0.207 148 L C 1.953 178.793 176.870 -0.050 0.000 1.078 148 L CA 1.416 56.218 54.840 -0.063 0.000 0.749 148 L CB -0.372 41.652 42.059 -0.059 0.000 0.901 148 L HN 0.216 nan 8.230 nan 0.000 0.433 149 L N -0.913 120.279 121.223 -0.052 0.000 2.046 149 L HA -0.230 4.168 4.340 0.096 0.000 0.208 149 L C 2.706 179.552 176.870 -0.039 0.000 1.077 149 L CA 1.127 55.943 54.840 -0.041 0.000 0.747 149 L CB -0.711 41.325 42.059 -0.038 0.000 0.896 149 L HN 0.348 nan 8.230 nan 0.000 0.432 150 Q N 0.275 120.051 119.800 -0.040 0.000 2.124 150 Q HA -0.216 4.182 4.340 0.096 0.000 0.202 150 Q C 2.185 178.168 176.000 -0.028 0.000 0.977 150 Q CA 1.414 57.199 55.803 -0.030 0.000 0.850 150 Q CB -0.214 28.510 28.738 -0.024 0.000 0.901 150 Q HN 0.527 nan 8.270 nan 0.000 0.429 151 K N 0.734 121.114 120.400 -0.033 0.000 2.147 151 K HA -0.127 4.250 4.320 0.096 0.000 0.205 151 K C 1.588 178.173 176.600 -0.025 0.000 1.049 151 K CA 0.913 57.184 56.287 -0.027 0.000 0.936 151 K CB 0.059 32.541 32.500 -0.029 0.000 0.722 151 K HN 0.285 nan 8.250 nan 0.000 0.446 152 E N -0.455 119.728 120.200 -0.028 0.000 2.489 152 E HA 0.026 4.434 4.350 0.096 0.000 0.193 152 E C 0.490 177.072 176.600 -0.030 0.000 1.057 152 E CA 0.220 56.604 56.400 -0.027 0.000 0.866 152 E CB 0.514 30.199 29.700 -0.026 0.000 0.916 152 E HN 0.462 nan 8.360 nan 0.000 0.500 153 G N 1.815 110.595 108.800 -0.033 0.000 2.132 153 G HA2 -0.262 3.756 3.960 0.096 0.000 0.228 153 G HA3 -0.262 3.756 3.960 0.096 0.000 0.228 153 G C 0.070 174.935 174.900 -0.058 0.000 1.000 153 G CA -0.259 44.816 45.100 -0.042 0.000 0.693 153 G HN 0.227 nan 8.290 nan 0.000 0.515 154 I N 1.333 121.870 120.570 -0.055 0.000 2.354 154 I HA 0.240 4.468 4.170 0.096 0.000 0.286 154 I C -0.187 175.887 176.117 -0.071 0.000 1.007 154 I CA -0.998 60.263 61.300 -0.066 0.000 1.167 154 I CB 0.963 38.936 38.000 -0.046 0.000 1.320 154 I HN -0.029 nan 8.210 nan 0.000 0.458 155 N N 5.297 123.926 118.700 -0.118 0.000 2.513 155 N HA 0.231 5.029 4.740 0.096 0.000 0.268 155 N C -0.812 174.662 175.510 -0.060 0.000 1.180 155 N CA -0.056 52.919 53.050 -0.126 0.000 0.948 155 N CB 1.181 39.433 38.487 -0.392 0.000 1.083 155 N HN 0.492 nan 8.380 nan 0.000 0.455 156 C N 1.407 120.721 119.300 0.024 0.000 2.614 156 C HA 0.436 4.954 4.460 0.096 0.000 0.320 156 C C 0.417 175.460 174.990 0.089 0.000 1.200 156 C CA -0.928 58.109 59.018 0.032 0.000 1.700 156 C CB 1.349 29.091 27.740 0.004 0.000 2.275 156 C HN 0.665 nan 8.230 nan 0.000 0.492 157 N N 2.138 120.874 118.700 0.059 0.000 2.564 157 N HA 0.334 5.132 4.740 0.096 0.000 0.248 157 N C -1.264 174.266 175.510 0.034 0.000 0.986 157 N CA -0.304 52.786 53.050 0.068 0.000 0.921 157 N CB 0.428 38.956 38.487 0.068 0.000 1.136 157 N HN 0.546 nan 8.380 nan 0.000 0.509 158 L N 2.494 123.732 121.223 0.024 0.000 2.315 158 L HA 0.312 4.709 4.340 0.096 0.000 0.283 158 L C 1.027 177.902 176.870 0.008 0.000 1.089 158 L CA 0.134 54.974 54.840 -0.000 0.000 0.833 158 L CB 0.588 42.638 42.059 -0.015 0.000 1.170 158 L HN 0.525 nan 8.230 nan 0.000 0.442 159 T N 3.409 117.966 114.554 0.004 0.000 2.919 159 T HA 0.566 4.974 4.350 0.096 0.000 0.282 159 T C 0.655 175.261 174.700 -0.157 0.000 1.020 159 T CA -0.499 61.615 62.100 0.023 0.000 0.994 159 T CB 0.754 69.708 68.868 0.143 0.000 1.180 159 T HN 0.543 nan 8.240 nan 0.000 0.566 160 L N 0.763 121.693 121.223 -0.489 0.000 3.597 160 L HA -0.132 4.266 4.340 0.096 0.000 0.440 160 L C -0.411 175.959 176.870 -0.833 0.000 1.277 160 L CA 0.025 54.301 54.840 -0.940 0.000 0.852 160 L CB -1.598 40.288 42.059 -0.289 0.000 1.708 160 L HN 0.519 nan 8.230 nan 0.000 0.885 161 I N -0.010 120.048 120.570 -0.855 0.000 2.312 161 I HA 0.150 4.378 4.170 0.096 0.000 0.291 161 I C 0.727 176.386 176.117 -0.764 0.000 1.031 161 I CA 0.070 61.059 61.300 -0.519 0.000 1.293 161 I CB 0.687 38.552 38.000 -0.224 0.000 1.403 161 I HN 0.101 nan 8.210 nan 0.000 0.484 162 F N 3.028 122.897 119.950 -0.136 0.000 2.746 162 F HA 0.257 4.842 4.527 0.096 0.000 0.320 162 F C 0.432 176.160 175.800 -0.121 0.000 1.097 162 F CA -0.484 57.436 58.000 -0.134 0.000 1.195 162 F CB 0.470 39.354 39.000 -0.193 0.000 1.056 162 F HN 0.351 nan 8.300 nan 0.000 0.562 163 D N -0.385 120.027 120.400 0.022 0.000 2.756 163 D HA 0.235 4.933 4.640 0.096 0.000 0.226 163 D C 0.757 177.048 176.300 -0.015 0.000 1.186 163 D CA -0.506 53.481 54.000 -0.022 0.000 0.845 163 D CB 1.474 42.224 40.800 -0.083 0.000 1.610 163 D HN 0.028 nan 8.370 nan 0.000 0.465 164 K N 1.589 121.988 120.400 -0.001 0.000 2.097 164 K HA -0.056 4.322 4.320 0.096 0.000 0.206 164 K C 1.572 178.210 176.600 0.062 0.000 1.049 164 K CA 1.279 57.587 56.287 0.035 0.000 0.933 164 K CB -0.143 32.386 32.500 0.049 0.000 0.717 164 K HN 0.233 nan 8.250 nan 0.000 0.442 165 A N 1.459 124.295 122.820 0.027 0.000 1.933 165 A HA -0.214 4.164 4.320 0.096 0.000 0.218 165 A C 2.253 179.924 177.584 0.144 0.000 1.175 165 A CA 1.588 53.660 52.037 0.058 0.000 0.628 165 A CB -0.595 18.384 19.000 -0.035 0.000 0.814 165 A HN 0.543 nan 8.150 nan 0.000 0.444 166 Q N -0.760 119.085 119.800 0.074 0.000 2.050 166 Q HA -0.121 4.277 4.340 0.096 0.000 0.202 166 Q C 2.296 178.424 176.000 0.213 0.000 0.980 166 Q CA 1.433 57.383 55.803 0.245 0.000 0.840 166 Q CB -0.303 28.491 28.738 0.093 0.000 0.898 166 Q HN 0.638 nan 8.270 nan 0.000 0.424 167 A N 1.011 123.908 122.820 0.128 0.000 1.933 167 A HA -0.220 4.158 4.320 0.096 0.000 0.218 167 A C 1.970 179.687 177.584 0.221 0.000 1.175 167 A CA 1.705 53.835 52.037 0.155 0.000 0.628 167 A CB -0.472 18.571 19.000 0.071 0.000 0.814 167 A HN 0.329 nan 8.150 nan 0.000 0.444 168 K N -0.290 120.210 120.400 0.168 0.000 2.057 168 K HA -0.060 4.318 4.320 0.096 0.000 0.207 168 K C 2.117 178.669 176.600 -0.081 0.000 1.049 168 K CA 1.213 57.518 56.287 0.030 0.000 0.931 168 K CB -0.333 32.220 32.500 0.089 0.000 0.714 168 K HN 0.350 nan 8.250 nan 0.000 0.440 169 A N 0.624 123.499 122.820 0.092 0.000 1.933 169 A HA -0.164 4.214 4.320 0.096 0.000 0.218 169 A C 2.375 179.898 177.584 -0.102 0.000 1.175 169 A CA 1.618 53.696 52.037 0.067 0.000 0.628 169 A CB -0.952 18.212 19.000 0.273 0.000 0.814 169 A HN 0.564 nan 8.150 nan 0.000 0.444 170 C N -1.087 118.170 119.300 -0.071 0.000 2.432 170 C HA 0.054 4.572 4.460 0.096 0.000 0.277 170 C C 3.317 178.170 174.990 -0.229 0.000 1.249 170 C CA 0.804 59.753 59.018 -0.115 0.000 1.725 170 C CB -1.320 26.409 27.740 -0.017 0.000 2.028 170 C HN 0.711 nan 8.230 nan 0.000 0.477 171 A N 0.507 123.080 122.820 -0.412 0.000 1.933 171 A HA -0.197 4.181 4.320 0.096 0.000 0.218 171 A C 1.966 179.115 177.584 -0.726 0.000 1.175 171 A CA 1.625 53.166 52.037 -0.826 0.000 0.628 171 A CB -0.562 17.288 19.000 -1.917 0.000 0.814 171 A HN 0.723 nan 8.150 nan 0.000 0.444 172 E N -0.337 119.520 120.200 -0.572 0.000 2.204 172 E HA -0.028 4.380 4.350 0.096 0.000 0.194 172 E C 1.873 178.363 176.600 -0.183 0.000 0.989 172 E CA 0.718 56.946 56.400 -0.287 0.000 0.824 172 E CB -0.192 29.424 29.700 -0.139 0.000 0.756 172 E HN 0.616 nan 8.360 nan 0.000 0.477 173 A N 0.374 123.070 122.820 -0.207 0.000 2.238 173 A HA 0.238 4.616 4.320 0.096 0.000 0.208 173 A C 1.650 179.154 177.584 -0.133 0.000 1.177 173 A CA 0.676 52.609 52.037 -0.172 0.000 0.804 173 A CB -0.358 18.515 19.000 -0.212 0.000 0.823 173 A HN 0.295 nan 8.150 nan 0.000 0.482 174 G N -0.297 108.418 108.800 -0.143 0.000 2.176 174 G HA2 -0.143 3.875 3.960 0.096 0.000 0.252 174 G HA3 -0.143 3.875 3.960 0.096 0.000 0.252 174 G C 0.407 175.273 174.900 -0.057 0.000 1.024 174 G CA 0.540 45.586 45.100 -0.091 0.000 0.755 174 G HN 1.783 nan 8.290 nan 0.000 0.507 175 V N -2.520 117.348 119.914 -0.076 0.000 2.843 175 V HA 0.533 4.711 4.120 0.096 0.000 0.305 175 V C 1.512 177.628 176.094 0.036 0.000 1.065 175 V CA 0.286 62.577 62.300 -0.014 0.000 1.116 175 V CB 0.945 32.751 31.823 -0.029 0.000 0.968 175 V HN 0.460 nan 8.190 nan 0.000 0.487 176 Y N 4.188 124.470 120.300 -0.029 0.000 2.200 176 Y HA 0.213 4.821 4.550 0.096 0.000 0.290 176 Y C 0.693 176.602 175.900 0.016 0.000 1.137 176 Y CA 2.001 60.095 58.100 -0.009 0.000 1.163 176 Y CB 0.265 38.717 38.460 -0.014 0.000 0.988 176 Y HN 0.707 nan 8.280 nan 0.000 0.518 177 L N 0.214 121.449 121.223 0.020 0.000 2.506 177 L HA 0.550 4.947 4.340 0.096 0.000 0.257 177 L C -1.657 175.234 176.870 0.036 0.000 0.964 177 L CA -1.094 53.727 54.840 -0.031 0.000 0.836 177 L CB 2.059 44.125 42.059 0.012 0.000 1.384 177 L HN -0.163 nan 8.230 nan 0.000 0.410 178 V N -0.089 119.842 119.914 0.029 0.000 2.769 178 V HA 0.710 4.887 4.120 0.096 0.000 0.312 178 V C -0.371 175.728 176.094 0.007 0.000 1.061 178 V CA -0.397 61.916 62.300 0.022 0.000 0.931 178 V CB 1.741 33.579 31.823 0.024 0.000 1.010 178 V HN 0.739 nan 8.190 nan 0.000 0.433 179 S N 4.927 120.642 115.700 0.024 0.000 2.252 179 S HA 0.445 4.973 4.470 0.096 0.000 0.180 179 S C -2.576 172.071 174.600 0.077 0.000 1.534 179 S CA -0.869 57.363 58.200 0.052 0.000 1.141 179 S CB 0.546 63.817 63.200 0.120 0.000 1.122 179 S HN 0.838 nan 8.310 nan 0.000 0.475 180 P HA 0.221 nan 4.420 nan 0.000 0.276 180 P C -0.646 176.659 177.300 0.008 0.000 1.235 180 P CA -0.359 62.711 63.100 -0.051 0.000 0.772 180 P CB 0.342 31.984 31.700 -0.097 0.000 0.871 181 F N 2.254 121.960 119.950 -0.407 0.000 2.389 181 F HA 0.080 4.666 4.527 0.098 0.000 0.337 181 F C 1.650 177.303 175.800 -0.245 0.000 1.112 181 F CA -0.242 57.542 58.000 -0.361 0.000 1.192 181 F CB 0.622 39.366 39.000 -0.427 0.000 1.185 181 F HN 0.091 nan 8.300 nan 0.000 0.552 182 V N 1.731 121.514 119.914 -0.219 0.000 2.870 182 V HA 0.091 4.269 4.120 0.096 0.000 0.232 182 V C 2.100 178.160 176.094 -0.058 0.000 1.161 182 V CA 1.341 63.537 62.300 -0.173 0.000 1.204 182 V CB -0.686 30.915 31.823 -0.371 0.000 1.003 182 V HN 0.926 nan 8.190 nan 0.000 0.499 183 G N 0.570 109.275 108.800 -0.158 0.000 2.476 183 G HA2 -0.260 3.758 3.960 0.096 0.000 0.218 183 G HA3 -0.260 3.758 3.960 0.096 0.000 0.218 183 G C 1.635 176.613 174.900 0.129 0.000 1.164 183 G CA 0.973 46.066 45.100 -0.012 0.000 0.768 183 G HN 0.422 nan 8.290 nan 0.000 0.560 184 R N -0.172 120.461 120.500 0.222 0.000 2.148 184 R HA 0.097 4.495 4.340 0.096 0.000 0.227 184 R C 2.520 178.987 176.300 0.278 0.000 1.103 184 R CA 0.797 57.077 56.100 0.300 0.000 0.983 184 R CB -0.299 30.281 30.300 0.466 0.000 0.874 184 R HN 0.420 nan 8.270 nan 0.000 0.451 185 I N 0.154 120.895 120.570 0.285 0.000 2.286 185 I HA -0.187 4.041 4.170 0.096 0.000 0.245 185 I C 1.846 178.100 176.117 0.228 0.000 1.104 185 I CA 1.221 62.660 61.300 0.232 0.000 1.397 185 I CB -0.425 37.697 38.000 0.203 0.000 1.072 185 I HN 0.118 nan 8.210 nan 0.000 0.417 186 T N 0.084 114.753 114.554 0.193 0.000 2.788 186 T HA -0.155 4.252 4.350 0.096 0.000 0.268 186 T C 1.452 176.278 174.700 0.211 0.000 1.044 186 T CA 1.332 63.550 62.100 0.196 0.000 1.139 186 T CB -0.312 68.669 68.868 0.187 0.000 0.867 186 T HN 0.282 nan 8.240 nan 0.000 0.454 187 D N 0.319 120.846 120.400 0.212 0.000 2.104 187 D HA -0.109 4.589 4.640 0.096 0.000 0.194 187 D C 1.695 178.095 176.300 0.166 0.000 0.994 187 D CA 0.739 54.845 54.000 0.176 0.000 0.830 187 D CB -0.399 40.504 40.800 0.172 0.000 0.959 187 D HN 0.468 nan 8.370 nan 0.000 0.452 188 W N 2.220 123.535 121.300 0.024 0.000 2.335 188 W HA -0.130 4.587 4.660 0.094 0.000 0.311 188 W C 1.254 177.766 176.519 -0.013 0.000 1.213 188 W CA 0.915 58.251 57.345 -0.016 0.000 1.274 188 W CB -0.450 28.991 29.460 -0.031 0.000 1.148 188 W HN 0.039 nan 8.180 nan 0.000 0.498 192 Q N 0.795 120.356 119.800 -0.398 0.000 2.173 192 Q HA -0.047 4.351 4.340 0.096 0.000 0.208 192 Q C 0.513 176.381 176.000 -0.220 0.000 0.989 192 Q CA 1.489 57.059 55.803 -0.390 0.000 0.872 192 Q CB -0.028 28.490 28.738 -0.367 0.000 0.909 192 Q HN 0.394 nan 8.270 nan 0.000 0.420 193 N N 0.313 118.919 118.700 -0.157 0.000 2.351 193 N HA 0.034 4.832 4.740 0.096 0.000 0.254 193 N C -0.699 174.755 175.510 -0.094 0.000 1.241 193 N CA -0.116 52.870 53.050 -0.107 0.000 0.883 193 N CB 0.551 38.994 38.487 -0.074 0.000 1.202 193 N HN 0.100 nan 8.380 nan 0.000 0.512 194 N N 0.960 119.594 118.700 -0.110 0.000 2.716 194 N HA -0.184 4.613 4.740 0.096 0.000 0.250 194 N C -0.669 174.792 175.510 -0.083 0.000 1.033 194 N CA 0.732 53.725 53.050 -0.095 0.000 0.727 194 N CB -1.307 37.130 38.487 -0.083 0.000 0.950 194 N HN 0.448 nan 8.380 nan 0.000 0.541 195 L N 0.165 121.338 121.223 -0.084 0.000 2.305 195 L HA 0.186 4.584 4.340 0.096 0.000 0.281 195 L C 1.549 178.352 176.870 -0.111 0.000 1.085 195 L CA -0.237 54.555 54.840 -0.081 0.000 0.813 195 L CB 0.972 42.995 42.059 -0.061 0.000 1.157 195 L HN -0.022 nan 8.230 nan 0.000 0.436 196 K N 0.365 120.691 120.400 -0.123 0.000 2.354 196 K HA 0.085 4.463 4.320 0.096 0.000 0.194 196 K C 0.494 176.937 176.600 -0.261 0.000 1.038 196 K CA 0.133 56.319 56.287 -0.168 0.000 1.052 196 K CB 0.561 32.988 32.500 -0.122 0.000 0.861 196 K HN 0.752 nan 8.250 nan 0.000 0.535 197 T N -1.430 112.997 114.554 -0.211 0.000 2.895 197 T HA 0.442 4.849 4.350 0.096 0.000 0.283 197 T C -0.052 174.531 174.700 -0.195 0.000 1.014 197 T CA -0.840 61.122 62.100 -0.231 0.000 1.037 197 T CB 0.759 69.575 68.868 -0.086 0.000 1.006 197 T HN -0.191 nan 8.240 nan 0.000 0.468 198 F N 2.925 122.883 119.950 0.013 0.000 2.459 198 F HA 0.387 4.971 4.527 0.095 0.000 0.346 198 F C -1.230 174.582 175.800 0.019 0.000 1.128 198 F CA -1.764 56.248 58.000 0.020 0.000 1.268 198 F CB -0.239 38.777 39.000 0.026 0.000 1.161 198 F HN 0.470 nan 8.300 nan 0.000 0.583 199 P HA 0.253 nan 4.420 nan 0.000 0.274 199 P C -0.936 176.435 177.300 0.118 0.000 1.246 199 P CA -0.549 62.631 63.100 0.134 0.000 0.795 199 P CB 0.511 32.280 31.700 0.114 0.000 1.006 200 A N 1.922 124.789 122.820 0.079 0.000 2.483 200 A HA 0.043 4.421 4.320 0.096 0.000 0.238 200 A C 1.801 179.415 177.584 0.051 0.000 1.070 200 A CA -0.318 51.754 52.037 0.059 0.000 0.770 200 A CB -0.499 18.526 19.000 0.042 0.000 1.008 200 A HN 0.509 nan 8.150 nan 0.000 0.497 201 I N 1.548 122.138 120.570 0.033 0.000 2.194 201 I HA -0.325 3.903 4.170 0.096 0.000 0.246 201 I C 2.754 178.886 176.117 0.025 0.000 1.093 201 I CA 2.345 63.658 61.300 0.021 0.000 1.355 201 I CB -1.646 36.355 38.000 0.002 0.000 1.046 201 I HN 0.762 nan 8.210 nan 0.000 0.413 202 A N -0.038 122.797 122.820 0.024 0.000 2.019 202 A HA -0.179 4.199 4.320 0.096 0.000 0.219 202 A C 1.606 179.209 177.584 0.033 0.000 1.164 202 A CA 1.688 53.739 52.037 0.025 0.000 0.644 202 A CB -0.392 18.621 19.000 0.022 0.000 0.805 202 A HN 0.429 nan 8.150 nan 0.000 0.449 203 D N -0.340 120.084 120.400 0.040 0.000 2.395 203 D HA 0.052 4.750 4.640 0.096 0.000 0.213 203 D C -0.360 175.976 176.300 0.060 0.000 1.110 203 D CA -0.077 53.952 54.000 0.047 0.000 0.835 203 D CB 0.114 40.942 40.800 0.047 0.000 0.965 203 D HN 0.320 nan 8.370 nan 0.000 0.505 204 D N 1.606 122.042 120.400 0.061 0.000 2.352 204 D HA -0.011 4.687 4.640 0.096 0.000 0.245 204 D C 0.725 177.068 176.300 0.072 0.000 1.224 204 D CA -0.171 53.873 54.000 0.074 0.000 0.879 204 D CB 1.082 41.920 40.800 0.062 0.000 1.057 204 D HN -0.173 nan 8.370 nan 0.000 0.491 205 D N 2.993 123.446 120.400 0.088 0.000 2.149 205 D HA -0.140 4.558 4.640 0.096 0.000 0.198 205 D C 1.932 178.279 176.300 0.079 0.000 0.990 205 D CA 1.202 55.253 54.000 0.086 0.000 0.839 205 D CB -0.169 40.697 40.800 0.110 0.000 0.948 205 D HN 0.658 nan 8.370 nan 0.000 0.460 206 G N 0.625 109.477 108.800 0.086 0.000 2.421 206 G HA2 -0.197 3.821 3.960 0.096 0.000 0.216 206 G HA3 -0.197 3.821 3.960 0.096 0.000 0.216 206 G C 1.886 176.811 174.900 0.041 0.000 1.171 206 G CA 0.815 45.956 45.100 0.067 0.000 0.775 206 G HN 0.246 nan 8.290 nan 0.000 0.543 207 V N 1.685 121.627 119.914 0.047 0.000 2.295 207 V HA -0.206 3.971 4.120 0.096 0.000 0.246 207 V C 2.662 178.776 176.094 0.034 0.000 1.049 207 V CA 1.900 64.228 62.300 0.045 0.000 1.024 207 V CB -0.510 31.338 31.823 0.042 0.000 0.648 207 V HN 0.316 nan 8.190 nan 0.000 0.447 208 N N -0.106 118.616 118.700 0.038 0.000 2.223 208 N HA -0.148 4.650 4.740 0.096 0.000 0.185 208 N C 2.138 177.669 175.510 0.035 0.000 1.016 208 N CA 1.695 54.766 53.050 0.036 0.000 0.863 208 N CB -0.398 38.113 38.487 0.040 0.000 0.983 208 N HN 0.478 nan 8.380 nan 0.000 0.429 209 S N 0.256 115.976 115.700 0.034 0.000 2.356 209 S HA -0.052 4.476 4.470 0.096 0.000 0.223 209 S C 2.051 176.658 174.600 0.011 0.000 1.032 209 S CA 0.938 59.153 58.200 0.025 0.000 1.005 209 S CB -0.223 62.995 63.200 0.030 0.000 0.867 209 S HN 0.062 nan 8.310 nan 0.000 0.449 210 V N 1.984 121.902 119.914 0.007 0.000 2.358 210 V HA -0.129 4.049 4.120 0.096 0.000 0.246 210 V C 2.475 178.588 176.094 0.031 0.000 1.047 210 V CA 1.889 64.189 62.300 0.001 0.000 1.035 210 V CB -0.652 31.173 31.823 0.003 0.000 0.658 210 V HN 0.462 nan 8.190 nan 0.000 0.452 211 K N 0.390 120.807 120.400 0.028 0.000 2.063 211 K HA -0.177 4.200 4.320 0.096 0.000 0.208 211 K C 2.281 178.939 176.600 0.097 0.000 1.048 211 K CA 1.612 57.925 56.287 0.043 0.000 0.928 211 K CB -0.414 32.098 32.500 0.021 0.000 0.713 211 K HN 0.493 nan 8.250 nan 0.000 0.442 212 A N 1.186 124.049 122.820 0.070 0.000 1.897 212 A HA -0.096 4.281 4.320 0.096 0.000 0.215 212 A C 2.097 179.730 177.584 0.082 0.000 1.181 212 A CA 1.098 53.182 52.037 0.078 0.000 0.620 212 A CB -0.445 18.590 19.000 0.058 0.000 0.821 212 A HN 0.157 nan 8.150 nan 0.000 0.443 213 I N -2.066 118.524 120.570 0.034 0.000 2.252 213 I HA -0.244 3.983 4.170 0.096 0.000 0.245 213 I C 2.438 178.512 176.117 -0.071 0.000 1.102 213 I CA 1.619 62.884 61.300 -0.058 0.000 1.385 213 I CB -0.397 37.498 38.000 -0.175 0.000 1.064 213 I HN 0.528 nan 8.210 nan 0.000 0.414 214 Y N 1.930 122.163 120.300 -0.112 0.000 2.128 214 Y HA -0.353 4.254 4.550 0.096 0.000 0.284 214 Y C 2.676 178.615 175.900 0.065 0.000 1.154 214 Y CA 2.102 60.175 58.100 -0.044 0.000 1.149 214 Y CB -0.170 38.276 38.460 -0.024 0.000 0.976 214 Y HN -0.021 nan 8.280 nan 0.000 0.505 215 K N 0.342 120.888 120.400 0.244 0.000 2.057 215 K HA -0.225 4.153 4.320 0.096 0.000 0.207 215 K C 2.263 178.948 176.600 0.143 0.000 1.049 215 K CA 1.673 58.066 56.287 0.177 0.000 0.931 215 K CB -0.508 32.093 32.500 0.170 0.000 0.714 215 K HN 0.544 nan 8.250 nan 0.000 0.440 216 L N 0.158 121.492 121.223 0.185 0.000 2.012 216 L HA -0.227 4.171 4.340 0.096 0.000 0.210 216 L C 2.057 179.130 176.870 0.339 0.000 1.073 216 L CA 1.520 56.517 54.840 0.262 0.000 0.748 216 L CB -0.391 41.814 42.059 0.244 0.000 0.891 216 L HN 0.332 nan 8.230 nan 0.000 0.431 217 Y N 0.127 120.479 120.300 0.087 0.000 2.128 217 Y HA -0.280 4.327 4.550 0.095 0.000 0.284 217 Y C 2.689 178.562 175.900 -0.045 0.000 1.154 217 Y CA 0.978 59.154 58.100 0.126 0.000 1.149 217 Y CB -0.014 38.485 38.460 0.065 0.000 0.976 217 Y HN 0.156 nan 8.280 nan 0.000 0.505 218 K N 0.107 120.512 120.400 0.008 0.000 2.097 218 K HA -0.121 4.257 4.320 0.096 0.000 0.205 218 K C 2.125 178.689 176.600 -0.061 0.000 1.050 218 K CA 1.495 57.726 56.287 -0.092 0.000 0.938 218 K CB -0.980 31.399 32.500 -0.202 0.000 0.718 218 K HN 0.352 nan 8.250 nan 0.000 0.442 219 S N 0.237 115.933 115.700 -0.007 0.000 2.447 219 S HA -0.124 4.404 4.470 0.096 0.000 0.233 219 S C 1.509 175.997 174.600 -0.186 0.000 1.006 219 S CA 0.943 59.112 58.200 -0.052 0.000 0.957 219 S CB -0.338 62.861 63.200 -0.001 0.000 0.773 219 S HN 0.375 nan 8.310 nan 0.000 0.507 220 H N 0.791 119.665 119.070 -0.326 0.000 2.575 220 H HA 0.427 5.040 4.556 0.096 0.000 0.267 220 H C 1.622 176.564 175.328 -0.642 0.000 0.966 220 H CA 0.012 55.700 56.048 -0.601 0.000 1.165 220 H CB 0.112 29.175 29.762 -1.164 0.000 1.433 220 H HN 0.529 nan 8.280 nan 0.000 0.544 221 G N 0.435 109.053 108.800 -0.304 0.000 2.198 221 G HA2 -0.303 3.715 3.960 0.096 0.000 0.260 221 G HA3 -0.303 3.715 3.960 0.096 0.000 0.260 221 G C -0.325 174.488 174.900 -0.145 0.000 1.025 221 G CA -0.122 44.862 45.100 -0.193 0.000 0.769 221 G HN 0.167 nan 8.290 nan 0.000 0.507 222 F N 0.108 119.996 119.950 -0.103 0.000 2.471 222 F HA 0.391 4.975 4.527 0.095 0.000 0.353 222 F C 1.716 177.427 175.800 -0.150 0.000 1.113 222 F CA -0.287 57.587 58.000 -0.211 0.000 1.262 222 F CB 0.872 39.550 39.000 -0.536 0.000 1.146 222 F HN -0.003 nan 8.300 nan 0.000 0.578 223 K N 0.264 120.714 120.400 0.083 0.000 2.393 223 K HA 0.062 4.440 4.320 0.096 0.000 0.193 223 K C 0.414 177.005 176.600 -0.016 0.000 1.026 223 K CA 0.188 56.489 56.287 0.023 0.000 1.064 223 K CB -0.020 32.489 32.500 0.015 0.000 0.833 223 K HN 0.581 nan 8.250 nan 0.000 0.521 224 T N 2.347 116.881 114.554 -0.033 0.000 2.908 224 T HA 0.031 4.439 4.350 0.096 0.000 0.301 224 T C 0.523 175.261 174.700 0.063 0.000 1.019 224 T CA 0.231 62.314 62.100 -0.028 0.000 1.152 224 T CB 0.399 69.259 68.868 -0.012 0.000 0.966 224 T HN 0.053 nan 8.240 nan 0.000 0.540 225 I N 3.712 124.226 120.570 -0.094 0.000 2.556 225 I HA 0.118 4.346 4.170 0.096 0.000 0.284 225 I C 0.671 176.794 176.117 0.010 0.000 1.114 225 I CA -0.320 60.937 61.300 -0.073 0.000 1.418 225 I CB 0.538 38.405 38.000 -0.221 0.000 1.394 225 I HN 0.327 nan 8.210 nan 0.000 0.552 229 A N 0.580 123.172 122.820 -0.381 0.000 2.566 229 A HA 1.037 5.415 4.320 0.096 0.000 0.292 229 A C 0.351 177.283 177.584 -1.087 0.000 1.112 229 A CA 0.164 51.853 52.037 -0.579 0.000 0.707 229 A CB 1.467 20.168 19.000 -0.498 0.000 1.302 229 A HN 2.627 nan 8.150 nan 0.000 0.409 230 S N -0.970 114.177 115.700 -0.922 0.000 3.392 230 S HA -0.053 4.474 4.470 0.096 0.000 0.693 230 S C -0.975 173.137 174.600 -0.813 0.000 0.620 230 S CA 0.428 58.181 58.200 -0.745 0.000 1.452 230 S CB -1.550 61.164 63.200 -0.810 0.000 0.988 230 S HN 1.398 nan 8.310 nan 0.000 0.932 231 F N 4.601 124.470 119.950 -0.136 0.000 2.563 231 F HA 0.672 5.257 4.527 0.097 0.000 0.316 231 F C 1.337 177.082 175.800 -0.091 0.000 1.076 231 F CA -1.050 56.880 58.000 -0.117 0.000 0.921 231 F CB 1.423 40.344 39.000 -0.132 0.000 1.209 231 F HN 0.356 nan 8.300 nan 0.000 0.462 232 R N 0.864 121.399 120.500 0.058 0.000 2.279 232 R HA 0.218 4.616 4.340 0.096 0.000 0.195 232 R C -0.581 175.632 176.300 -0.144 0.000 0.905 232 R CA 0.179 56.271 56.100 -0.013 0.000 1.044 232 R CB -0.183 30.108 30.300 -0.015 0.000 1.056 232 R HN 0.856 nan 8.270 nan 0.000 0.535 233 N N -2.851 115.716 118.700 -0.223 0.000 2.708 233 N HA 0.013 4.811 4.740 0.096 0.000 0.257 233 N C 0.116 175.519 175.510 -0.177 0.000 1.373 233 N CA -0.628 52.284 53.050 -0.231 0.000 0.843 233 N CB 1.141 39.369 38.487 -0.433 0.000 1.503 233 N HN -0.278 nan 8.380 nan 0.000 0.504 234 V N 0.000 119.823 119.914 -0.152 0.000 2.667 234 V HA -0.088 4.090 4.120 0.096 0.000 0.252 234 V C 1.428 177.414 176.094 -0.179 0.000 1.065 234 V CA 1.672 63.869 62.300 -0.172 0.000 1.083 234 V CB -0.688 31.056 31.823 -0.131 0.000 0.692 234 V HN 0.661 nan 8.190 nan 0.000 0.468 235 E N -0.248 119.862 120.200 -0.150 0.000 2.150 235 E HA -0.232 4.176 4.350 0.096 0.000 0.193 235 E C 2.173 178.696 176.600 -0.128 0.000 0.985 235 E CA 1.248 57.574 56.400 -0.124 0.000 0.814 235 E CB -0.204 29.441 29.700 -0.091 0.000 0.752 235 E HN 0.734 nan 8.360 nan 0.000 0.466 236 Q N 0.220 119.940 119.800 -0.134 0.000 2.124 236 Q HA -0.095 4.303 4.340 0.096 0.000 0.202 236 Q C 2.354 178.278 176.000 -0.126 0.000 0.977 236 Q CA 1.200 56.975 55.803 -0.047 0.000 0.850 236 Q CB 0.017 28.813 28.738 0.096 0.000 0.901 236 Q HN 0.111 nan 8.270 nan 0.000 0.429 237 V N 1.013 120.695 119.914 -0.387 0.000 2.307 237 V HA -0.255 3.923 4.120 0.096 0.000 0.245 237 V C 2.142 178.039 176.094 -0.328 0.000 1.045 237 V CA 1.565 63.479 62.300 -0.644 0.000 1.024 237 V CB -0.453 30.922 31.823 -0.746 0.000 0.651 237 V HN 0.347 nan 8.190 nan 0.000 0.449 238 I N 0.730 121.156 120.570 -0.239 0.000 2.264 238 I HA -0.266 3.961 4.170 0.096 0.000 0.248 238 I C 2.583 178.619 176.117 -0.134 0.000 1.111 238 I CA 1.513 62.712 61.300 -0.169 0.000 1.382 238 I CB -0.535 37.383 38.000 -0.137 0.000 1.060 238 I HN 0.303 nan 8.210 nan 0.000 0.418 239 A N 0.338 123.090 122.820 -0.113 0.000 2.070 239 A HA -0.065 4.313 4.320 0.096 0.000 0.220 239 A C 2.004 179.537 177.584 -0.085 0.000 1.159 239 A CA 1.182 53.171 52.037 -0.079 0.000 0.656 239 A CB -0.513 18.458 19.000 -0.048 0.000 0.800 239 A HN 0.476 nan 8.150 nan 0.000 0.453 240 L N -0.452 120.710 121.223 -0.101 0.000 2.769 240 L HA 0.284 4.681 4.340 0.096 0.000 0.240 240 L C 1.004 177.786 176.870 -0.146 0.000 1.163 240 L CA -0.357 54.417 54.840 -0.110 0.000 0.962 240 L CB -0.090 41.943 42.059 -0.044 0.000 1.258 240 L HN 0.318 nan 8.230 nan 0.000 0.513 241 A N 0.382 123.116 122.820 -0.143 0.000 2.566 241 A HA 0.381 4.759 4.320 0.096 0.000 0.245 241 A C 1.394 178.893 177.584 -0.141 0.000 1.056 241 A CA 1.039 52.995 52.037 -0.136 0.000 0.757 241 A CB -0.201 18.720 19.000 -0.131 0.000 0.979 241 A HN 0.631 nan 8.150 nan 0.000 0.508 242 G N 0.617 109.343 108.800 -0.122 0.000 2.238 242 G HA2 -0.211 3.806 3.960 0.096 0.000 0.217 242 G HA3 -0.211 3.806 3.960 0.096 0.000 0.217 242 G C 0.734 175.547 174.900 -0.145 0.000 0.996 242 G CA 0.117 45.147 45.100 -0.116 0.000 0.632 242 G HN 1.527 nan 8.290 nan 0.000 0.503 243 C N 1.607 120.792 119.300 -0.192 0.000 2.703 243 C HA 0.410 4.928 4.460 0.096 0.000 0.411 243 C C 2.123 177.148 174.990 0.057 0.000 1.290 243 C CA 0.740 59.676 59.018 -0.137 0.000 2.054 243 C CB -0.039 27.646 27.740 -0.092 0.000 2.732 243 C HN 0.522 nan 8.230 nan 0.000 0.650 244 D N 1.577 122.097 120.400 0.201 0.000 2.116 244 D HA 0.005 4.703 4.640 0.096 0.000 0.193 244 D C 0.570 176.909 176.300 0.065 0.000 0.998 244 D CA 2.299 56.381 54.000 0.137 0.000 0.836 244 D CB -0.129 40.742 40.800 0.120 0.000 0.951 244 D HN 0.818 nan 8.370 nan 0.000 0.449 245 A N -0.985 121.867 122.820 0.054 0.000 2.609 245 A HA 0.710 5.087 4.320 0.096 0.000 0.291 245 A C -1.682 175.925 177.584 0.038 0.000 1.096 245 A CA -0.615 51.443 52.037 0.035 0.000 0.684 245 A CB 1.350 20.371 19.000 0.034 0.000 1.282 245 A HN 0.070 nan 8.150 nan 0.000 0.412 246 L N 0.618 121.860 121.223 0.032 0.000 2.505 246 L HA 0.544 4.942 4.340 0.096 0.000 0.266 246 L C -0.367 176.540 176.870 0.061 0.000 0.954 246 L CA -0.428 54.451 54.840 0.065 0.000 0.852 246 L CB 2.487 44.532 42.059 -0.023 0.000 1.282 246 L HN 0.738 nan 8.230 nan 0.000 0.403 247 T N 4.291 118.919 114.554 0.122 0.000 2.767 247 T HA 0.771 5.179 4.350 0.096 0.000 0.284 247 T C -0.631 174.149 174.700 0.134 0.000 0.973 247 T CA -0.136 62.011 62.100 0.079 0.000 0.996 247 T CB 0.222 69.114 68.868 0.041 0.000 0.927 247 T HN 0.358 nan 8.240 nan 0.000 0.456 248 I N 3.894 124.489 120.570 0.041 0.000 2.582 248 I HA 0.352 4.579 4.170 0.096 0.000 0.292 248 I C 0.575 176.672 176.117 -0.033 0.000 1.066 248 I CA -1.084 60.218 61.300 0.003 0.000 1.053 248 I CB 2.435 40.352 38.000 -0.139 0.000 1.241 248 I HN 0.681 nan 8.210 nan 0.000 0.421 249 S N 4.590 120.280 115.700 -0.017 0.000 2.576 249 S HA 0.217 4.744 4.470 0.096 0.000 0.272 249 S C -1.982 172.551 174.600 -0.112 0.000 1.352 249 S CA -0.722 57.458 58.200 -0.033 0.000 1.021 249 S CB 0.659 63.855 63.200 -0.006 0.000 0.887 249 S HN 0.414 nan 8.310 nan 0.000 0.542 250 P HA -0.070 nan 4.420 nan 0.000 0.216 250 P C 1.595 178.797 177.300 -0.164 0.000 1.150 250 P CA 0.586 63.603 63.100 -0.138 0.000 0.837 250 P CB -0.132 31.611 31.700 0.072 0.000 0.786 251 V N -0.483 119.391 119.914 -0.067 0.000 2.287 251 V HA -0.238 3.939 4.120 0.096 0.000 0.248 251 V C 2.417 178.452 176.094 -0.097 0.000 1.053 251 V CA 1.761 64.033 62.300 -0.046 0.000 1.027 251 V CB -1.179 30.639 31.823 -0.008 0.000 0.646 251 V HN 0.083 nan 8.190 nan 0.000 0.447 252 L N -1.059 120.090 121.223 -0.123 0.000 2.156 252 L HA -0.111 4.287 4.340 0.096 0.000 0.208 252 L C 2.328 179.060 176.870 -0.229 0.000 1.095 252 L CA 1.059 55.808 54.840 -0.152 0.000 0.770 252 L CB -0.420 41.554 42.059 -0.142 0.000 0.914 252 L HN 0.306 nan 8.230 nan 0.000 0.439 253 L N -0.317 120.690 121.223 -0.361 0.000 2.083 253 L HA -0.212 4.186 4.340 0.096 0.000 0.209 253 L C 2.603 179.204 176.870 -0.448 0.000 1.083 253 L CA 1.040 55.558 54.840 -0.537 0.000 0.752 253 L CB -0.364 41.090 42.059 -1.009 0.000 0.899 253 L HN 0.236 nan 8.230 nan 0.000 0.433 254 E N 0.665 120.648 120.200 -0.363 0.000 2.110 254 E HA -0.227 4.181 4.350 0.096 0.000 0.193 254 E C 1.957 178.552 176.600 -0.010 0.000 0.988 254 E CA 1.404 57.803 56.400 -0.000 0.000 0.804 254 E CB 0.041 29.799 29.700 0.098 0.000 0.745 254 E HN 0.426 nan 8.360 nan 0.000 0.458 255 E N -0.113 120.049 120.200 -0.063 0.000 2.077 255 E HA -0.152 4.255 4.350 0.096 0.000 0.193 255 E C 2.208 178.775 176.600 -0.054 0.000 0.989 255 E CA 1.174 57.545 56.400 -0.048 0.000 0.800 255 E CB -0.162 29.500 29.700 -0.062 0.000 0.746 255 E HN 0.309 nan 8.360 nan 0.000 0.452 256 L N 0.980 122.150 121.223 -0.089 0.000 2.141 256 L HA -0.162 4.235 4.340 0.096 0.000 0.209 256 L C 2.586 179.434 176.870 -0.037 0.000 1.094 256 L CA 1.046 55.837 54.840 -0.083 0.000 0.763 256 L CB -0.270 41.715 42.059 -0.123 0.000 0.908 256 L HN 0.034 nan 8.230 nan 0.000 0.437 257 K N 0.078 120.477 120.400 -0.002 0.000 2.288 257 K HA -0.092 4.286 4.320 0.096 0.000 0.201 257 K C 1.006 177.627 176.600 0.035 0.000 1.048 257 K CA 0.890 57.207 56.287 0.050 0.000 0.956 257 K CB 0.183 32.772 32.500 0.149 0.000 0.746 257 K HN 0.303 nan 8.250 nan 0.000 0.461 258 N N 1.389 120.102 118.700 0.021 0.000 2.251 258 N HA 0.020 4.817 4.740 0.096 0.000 0.217 258 N C -0.761 174.751 175.510 0.004 0.000 1.124 258 N CA 0.085 53.145 53.050 0.016 0.000 0.843 258 N CB 0.585 39.085 38.487 0.022 0.000 1.024 258 N HN 0.299 nan 8.380 nan 0.000 0.501 259 R N -0.039 120.458 120.500 -0.005 0.000 2.744 259 R HA 0.426 4.823 4.340 0.096 0.000 0.279 259 R C -1.206 175.088 176.300 -0.009 0.000 0.977 259 R CA -0.677 55.418 56.100 -0.010 0.000 0.906 259 R CB 0.948 31.236 30.300 -0.020 0.000 1.197 259 R HN -0.215 nan 8.270 nan 0.000 0.463 260 D N 0.143 120.542 120.400 -0.003 0.000 2.760 260 D HA -0.022 4.675 4.640 0.096 0.000 0.314 260 D C -0.237 176.071 176.300 0.013 0.000 1.464 260 D CA -0.456 53.545 54.000 0.003 0.000 0.797 260 D CB 0.250 41.056 40.800 0.009 0.000 1.149 260 D HN 0.606 nan 8.370 nan 0.000 0.455 261 E N 0.406 120.611 120.200 0.008 0.000 2.369 261 E HA 0.060 4.468 4.350 0.096 0.000 0.255 261 E C -0.412 176.214 176.600 0.042 0.000 1.172 261 E CA -0.476 55.942 56.400 0.030 0.000 0.932 261 E CB 0.704 30.415 29.700 0.020 0.000 1.040 261 E HN 0.289 nan 8.360 nan 0.000 0.454 262 H N 0.567 119.628 119.070 -0.015 0.000 2.886 262 H HA 0.198 4.812 4.556 0.096 0.000 0.329 262 H C -0.688 174.627 175.328 -0.022 0.000 1.044 262 H CA -0.372 55.667 56.048 -0.016 0.000 1.456 262 H CB 0.383 30.138 29.762 -0.013 0.000 1.464 262 H HN 0.340 nan 8.280 nan 0.000 0.573 263 L N 4.985 125.836 121.223 -0.621 0.000 2.278 263 L HA 0.219 4.617 4.340 0.096 0.000 0.287 263 L C -0.086 176.456 176.870 -0.547 0.000 1.072 263 L CA -0.112 54.462 54.840 -0.443 0.000 0.819 263 L CB 0.585 42.469 42.059 -0.293 0.000 1.176 263 L HN 0.804 nan 8.230 nan 0.000 0.435 264 E N 4.048 124.098 120.200 -0.250 0.000 2.259 264 E HA 0.276 4.683 4.350 0.096 0.000 0.281 264 E C -1.093 175.446 176.600 -0.102 0.000 1.037 264 E CA -0.711 55.624 56.400 -0.109 0.000 0.854 264 E CB 1.016 30.709 29.700 -0.012 0.000 1.051 264 E HN 0.549 nan 8.360 nan 0.000 0.409 265 V N 6.636 126.508 119.914 -0.071 0.000 2.470 265 V HA 0.039 4.217 4.120 0.096 0.000 0.276 265 V C 0.997 177.056 176.094 -0.058 0.000 1.040 265 V CA -0.103 62.155 62.300 -0.069 0.000 1.008 265 V CB 1.010 32.807 31.823 -0.043 0.000 0.990 265 V HN 0.715 nan 8.190 nan 0.000 0.477 266 K N 3.952 124.300 120.400 -0.086 0.000 2.335 266 K HA 0.361 4.738 4.320 0.096 0.000 0.195 266 K C 0.047 176.576 176.600 -0.117 0.000 1.058 266 K CA 0.537 56.773 56.287 -0.085 0.000 0.988 266 K CB 0.509 32.955 32.500 -0.091 0.000 0.880 266 K HN 0.471 nan 8.250 nan 0.000 0.513 267 L N 1.798 122.910 121.223 -0.185 0.000 2.356 267 L HA 0.351 4.749 4.340 0.096 0.000 0.277 267 L C -0.259 176.525 176.870 -0.143 0.000 0.996 267 L CA -0.625 54.029 54.840 -0.310 0.000 0.822 267 L CB 2.026 43.613 42.059 -0.787 0.000 1.256 267 L HN 0.003 nan 8.230 nan 0.000 0.413 268 T N -0.777 113.796 114.554 0.031 0.000 2.903 268 T HA 0.508 4.915 4.350 0.096 0.000 0.299 268 T C -0.643 174.189 174.700 0.221 0.000 1.093 268 T CA -1.135 61.033 62.100 0.114 0.000 1.002 268 T CB 2.160 71.066 68.868 0.063 0.000 1.127 268 T HN 0.357 nan 8.240 nan 0.000 0.488 269 K N 1.915 122.420 120.400 0.176 0.000 2.144 269 K HA 0.601 4.979 4.320 0.096 0.000 0.270 269 K C -0.052 176.594 176.600 0.076 0.000 1.005 269 K CA -0.733 55.630 56.287 0.127 0.000 0.932 269 K CB 0.676 33.232 32.500 0.093 0.000 1.021 269 K HN 0.857 nan 8.250 nan 0.000 0.462 270 N N -0.813 117.917 118.700 0.050 0.000 3.157 270 N HA 0.118 4.916 4.740 0.096 0.000 0.291 270 N C -1.116 174.403 175.510 0.014 0.000 1.515 270 N CA -0.791 52.278 53.050 0.033 0.000 0.807 270 N CB 0.653 39.161 38.487 0.035 0.000 1.672 270 N HN 0.349 nan 8.380 nan 0.000 0.592 271 D N -1.122 119.284 120.400 0.008 0.000 2.525 271 D HA 0.231 4.929 4.640 0.096 0.000 0.229 271 D C -0.962 175.333 176.300 -0.008 0.000 1.202 271 D CA -0.276 53.724 54.000 -0.001 0.000 0.828 271 D CB -0.289 40.512 40.800 0.001 0.000 1.008 271 D HN 0.371 nan 8.370 nan 0.000 0.493 272 D N 0.161 120.556 120.400 -0.009 0.000 2.382 272 D HA 0.000 4.698 4.640 0.096 0.000 0.240 272 D C 0.608 176.889 176.300 -0.032 0.000 1.146 272 D CA -0.201 53.789 54.000 -0.016 0.000 0.897 272 D CB 1.317 42.111 40.800 -0.011 0.000 1.197 272 D HN 0.034 nan 8.370 nan 0.000 0.432 273 V N 0.028 119.921 119.914 -0.036 0.000 2.458 273 V HA 0.142 4.319 4.120 0.096 0.000 0.287 273 V C 0.557 176.605 176.094 -0.075 0.000 1.009 273 V CA -0.749 61.522 62.300 -0.049 0.000 1.091 273 V CB -0.114 31.683 31.823 -0.044 0.000 0.960 273 V HN 0.291 nan 8.190 nan 0.000 0.476 274 V N 3.156 123.015 119.914 -0.092 0.000 2.732 274 V HA 0.865 5.042 4.120 0.096 0.000 0.297 274 V C 0.445 176.439 176.094 -0.168 0.000 1.060 274 V CA 0.376 62.592 62.300 -0.141 0.000 1.038 274 V CB 1.153 32.889 31.823 -0.144 0.000 1.003 274 V HN 1.253 nan 8.190 nan 0.000 0.481 275 T N 2.256 116.653 114.554 -0.261 0.000 2.863 275 T HA 0.677 5.085 4.350 0.096 0.000 0.285 275 T C -0.635 173.854 174.700 -0.351 0.000 1.009 275 T CA -0.798 61.143 62.100 -0.264 0.000 0.989 275 T CB 1.942 70.654 68.868 -0.260 0.000 1.004 275 T HN 1.104 nan 8.240 nan 0.000 0.455 276 Q N 1.520 121.205 119.800 -0.191 0.000 2.266 276 Q HA 0.678 5.076 4.340 0.096 0.000 0.261 276 Q C -0.824 175.167 176.000 -0.014 0.000 0.985 276 Q CA -0.849 54.899 55.803 -0.093 0.000 0.873 276 Q CB 1.768 30.487 28.738 -0.032 0.000 1.306 276 Q HN 0.879 nan 8.270 nan 0.000 0.447 277 S N 0.698 116.469 115.700 0.118 0.000 2.599 277 S HA 0.783 5.311 4.470 0.096 0.000 0.294 277 S C -2.601 172.085 174.600 0.143 0.000 1.094 277 S CA -1.252 57.030 58.200 0.137 0.000 0.931 277 S CB 0.940 64.274 63.200 0.222 0.000 1.093 277 S HN 0.508 nan 8.310 nan 0.000 0.488 278 P HA 0.212 nan 4.420 nan 0.000 0.269 278 P C -0.651 176.723 177.300 0.124 0.000 1.209 278 P CA -0.217 62.943 63.100 0.100 0.000 0.776 278 P CB 0.223 31.970 31.700 0.077 0.000 0.876 279 Q N 1.055 120.925 119.800 0.116 0.000 2.392 279 Q HA 0.185 4.583 4.340 0.096 0.000 0.262 279 Q C 0.326 176.409 176.000 0.138 0.000 1.003 279 Q CA -0.289 55.589 55.803 0.126 0.000 0.888 279 Q CB 0.740 29.541 28.738 0.105 0.000 1.260 279 Q HN 0.491 nan 8.270 nan 0.000 0.435 280 I N 1.961 122.632 120.570 0.169 0.000 2.556 280 I HA -0.025 4.203 4.170 0.096 0.000 0.284 280 I C 0.330 176.576 176.117 0.214 0.000 1.114 280 I CA 0.092 61.508 61.300 0.194 0.000 1.418 280 I CB 0.598 38.748 38.000 0.249 0.000 1.394 280 I HN 0.716 nan 8.210 nan 0.000 0.552 281 S N 4.770 120.541 115.700 0.118 0.000 2.632 281 S HA 0.129 4.656 4.470 0.096 0.000 0.267 281 S C 0.984 175.451 174.600 -0.223 0.000 1.276 281 S CA -0.328 57.893 58.200 0.034 0.000 0.998 281 S CB 1.509 64.709 63.200 0.001 0.000 0.953 281 S HN 0.833 nan 8.310 nan 0.000 0.547 282 E N 1.032 120.906 120.200 -0.543 0.000 2.085 282 E HA -0.190 4.218 4.350 0.096 0.000 0.194 282 E C 2.115 178.383 176.600 -0.554 0.000 0.994 282 E CA 1.303 56.931 56.400 -1.286 0.000 0.801 282 E CB -0.597 28.452 29.700 -1.085 0.000 0.743 282 E HN 0.830 nan 8.360 nan 0.000 0.453 283 A N 1.208 123.872 122.820 -0.261 0.000 1.902 283 A HA -0.208 4.169 4.320 0.096 0.000 0.217 283 A C 1.827 179.416 177.584 0.008 0.000 1.181 283 A CA 1.861 53.840 52.037 -0.098 0.000 0.623 283 A CB -0.485 18.475 19.000 -0.067 0.000 0.818 283 A HN 0.282 nan 8.150 nan 0.000 0.443 284 D N -1.196 119.213 120.400 0.015 0.000 2.144 284 D HA -0.108 4.590 4.640 0.096 0.000 0.200 284 D C 1.611 178.009 176.300 0.163 0.000 0.978 284 D CA 1.138 55.202 54.000 0.108 0.000 0.833 284 D CB -0.424 40.431 40.800 0.091 0.000 0.961 284 D HN 0.518 nan 8.370 nan 0.000 0.470 285 F N 1.946 121.862 119.950 -0.057 0.000 2.075 285 F HA -0.147 4.439 4.527 0.098 0.000 0.297 285 F C 2.324 178.115 175.800 -0.014 0.000 1.113 285 F CA 1.445 59.433 58.000 -0.021 0.000 1.218 285 F CB 0.070 39.026 39.000 -0.074 0.000 0.984 285 F HN -0.219 nan 8.300 nan 0.000 0.472 286 R N -0.177 120.431 120.500 0.180 0.000 2.096 286 R HA -0.233 4.165 4.340 0.096 0.000 0.235 286 R C 2.315 178.624 176.300 0.015 0.000 1.127 286 R CA 1.681 57.835 56.100 0.090 0.000 0.968 286 R CB -1.130 29.228 30.300 0.096 0.000 0.861 286 R HN 0.608 nan 8.270 nan 0.000 0.440 287 W N 2.254 123.511 121.300 -0.072 0.000 2.355 287 W HA -0.089 4.567 4.660 -0.006 0.000 0.309 287 W C 0.515 176.979 176.519 -0.091 0.000 1.206 287 W CA 0.953 58.257 57.345 -0.067 0.000 1.284 287 W CB -0.267 29.164 29.460 -0.048 0.000 1.145 287 W HN -0.042 nan 8.180 nan 0.000 0.502 291 E N 0.414 120.260 120.200 -0.591 0.000 2.338 291 E HA -0.042 4.366 4.350 0.096 0.000 0.197 291 E C -0.136 176.293 176.600 -0.286 0.000 1.007 291 E CA 0.656 56.767 56.400 -0.481 0.000 0.849 291 E CB -0.251 29.149 29.700 -0.499 0.000 0.774 291 E HN 0.255 nan 8.360 nan 0.000 0.506 292 N N 1.044 119.579 118.700 -0.276 0.000 2.678 292 N HA 0.181 4.979 4.740 0.096 0.000 0.231 292 N C -0.646 174.700 175.510 -0.273 0.000 1.038 292 N CA -0.053 52.856 53.050 -0.236 0.000 0.932 292 N CB 0.601 38.958 38.487 -0.217 0.000 1.176 292 N HN -0.105 nan 8.380 nan 0.000 0.511 296 T N -0.342 114.037 114.554 -0.293 0.000 2.684 296 T HA -0.160 4.248 4.350 0.096 0.000 0.267 296 T C 1.696 176.278 174.700 -0.198 0.000 1.036 296 T CA 2.302 64.283 62.100 -0.199 0.000 1.148 296 T CB -0.430 68.340 68.868 -0.163 0.000 0.863 296 T HN 0.659 nan 8.240 nan 0.000 0.436 297 H N 1.240 120.105 119.070 -0.342 0.000 2.326 297 H HA 0.053 4.666 4.556 0.095 0.000 0.301 297 H C 2.237 177.375 175.328 -0.317 0.000 1.081 297 H CA 1.359 57.250 56.048 -0.261 0.000 1.334 297 H CB 0.105 29.747 29.762 -0.199 0.000 1.385 297 H HN -0.006 nan 8.280 nan 0.000 0.504 298 K N 0.174 120.236 120.400 -0.565 0.000 2.097 298 K HA -0.083 4.295 4.320 0.096 0.000 0.205 298 K C 2.244 178.410 176.600 -0.722 0.000 1.050 298 K CA 0.827 56.611 56.287 -0.838 0.000 0.938 298 K CB -0.585 31.022 32.500 -1.488 0.000 0.718 298 K HN 0.291 nan 8.250 nan 0.000 0.442 299 L N 1.183 122.111 121.223 -0.492 0.000 2.017 299 L HA -0.087 4.311 4.340 0.096 0.000 0.208 299 L C 2.175 178.985 176.870 -0.099 0.000 1.073 299 L CA 2.008 56.799 54.840 -0.082 0.000 0.745 299 L CB -0.830 41.254 42.059 0.041 0.000 0.894 299 L HN 0.122 nan 8.230 nan 0.000 0.432 300 A N -0.841 121.896 122.820 -0.140 0.000 1.898 300 A HA -0.251 4.127 4.320 0.096 0.000 0.216 300 A C 2.338 179.826 177.584 -0.160 0.000 1.181 300 A CA 1.686 53.675 52.037 -0.080 0.000 0.620 300 A CB -0.778 18.165 19.000 -0.095 0.000 0.819 300 A HN 0.627 nan 8.150 nan 0.000 0.442 301 E N -0.477 119.526 120.200 -0.328 0.000 2.077 301 E HA -0.129 4.279 4.350 0.096 0.000 0.193 301 E C 2.042 178.497 176.600 -0.240 0.000 0.989 301 E CA 1.084 57.293 56.400 -0.319 0.000 0.800 301 E CB -0.432 28.998 29.700 -0.449 0.000 0.746 301 E HN 0.510 nan 8.360 nan 0.000 0.452 302 G N 1.146 109.792 108.800 -0.257 0.000 2.418 302 G HA2 -0.237 3.781 3.960 0.096 0.000 0.217 302 G HA3 -0.237 3.781 3.960 0.096 0.000 0.217 302 G C 1.580 176.285 174.900 -0.326 0.000 1.158 302 G CA 0.888 45.775 45.100 -0.354 0.000 0.771 302 G HN 0.252 nan 8.290 nan 0.000 0.545 303 I N -0.007 120.497 120.570 -0.111 0.000 2.252 303 I HA -0.132 4.096 4.170 0.096 0.000 0.245 303 I C 3.053 179.183 176.117 0.022 0.000 1.102 303 I CA 0.859 62.167 61.300 0.013 0.000 1.385 303 I CB -0.201 37.821 38.000 0.037 0.000 1.064 303 I HN 0.076 nan 8.210 nan 0.000 0.414 304 R N 0.609 121.097 120.500 -0.019 0.000 2.083 304 R HA -0.152 4.246 4.340 0.096 0.000 0.237 304 R C 2.335 178.626 176.300 -0.014 0.000 1.137 304 R CA 1.395 57.491 56.100 -0.007 0.000 0.951 304 R CB -0.477 29.804 30.300 -0.032 0.000 0.851 304 R HN 0.352 nan 8.270 nan 0.000 0.434 305 L N -0.508 120.665 121.223 -0.084 0.000 2.056 305 L HA -0.154 4.244 4.340 0.096 0.000 0.207 305 L C 2.229 179.114 176.870 0.024 0.000 1.078 305 L CA 1.052 55.845 54.840 -0.077 0.000 0.749 305 L CB -0.404 41.551 42.059 -0.174 0.000 0.901 305 L HN 0.085 nan 8.230 nan 0.000 0.433 306 F N 0.189 120.148 119.950 0.014 0.000 2.234 306 F HA -0.160 4.425 4.527 0.097 0.000 0.299 306 F C 2.692 178.490 175.800 -0.004 0.000 1.087 306 F CA 1.207 59.210 58.000 0.006 0.000 1.340 306 F CB -1.394 37.604 39.000 -0.003 0.000 1.031 306 F HN 0.005 nan 8.300 nan 0.000 0.500 307 T N -0.299 114.361 114.554 0.176 0.000 2.777 307 T HA -0.214 4.194 4.350 0.096 0.000 0.266 307 T C 2.090 176.837 174.700 0.078 0.000 1.040 307 T CA 1.489 63.648 62.100 0.098 0.000 1.141 307 T CB -0.205 68.708 68.868 0.074 0.000 0.868 307 T HN 0.171 nan 8.240 nan 0.000 0.444 308 K N 0.779 121.222 120.400 0.071 0.000 2.063 308 K HA -0.187 4.191 4.320 0.096 0.000 0.208 308 K C 1.673 178.312 176.600 0.065 0.000 1.048 308 K CA 1.827 58.148 56.287 0.056 0.000 0.928 308 K CB -0.106 32.419 32.500 0.042 0.000 0.713 308 K HN 0.163 nan 8.250 nan 0.000 0.442 309 D N -0.266 120.188 120.400 0.091 0.000 2.178 309 D HA -0.087 4.611 4.640 0.096 0.000 0.202 309 D C 1.706 178.046 176.300 0.066 0.000 0.974 309 D CA 1.203 55.256 54.000 0.088 0.000 0.841 309 D CB -0.243 40.634 40.800 0.128 0.000 0.953 309 D HN 0.264 nan 8.370 nan 0.000 0.478 310 T N 0.746 115.339 114.554 0.065 0.000 2.812 310 T HA -0.003 4.405 4.350 0.096 0.000 0.264 310 T C 2.195 176.919 174.700 0.041 0.000 1.042 310 T CA 0.409 62.533 62.100 0.041 0.000 1.140 310 T CB -0.040 68.842 68.868 0.024 0.000 0.870 310 T HN 0.152 nan 8.240 nan 0.000 0.445 311 I N 0.972 121.568 120.570 0.044 0.000 2.226 311 I HA -0.147 4.081 4.170 0.096 0.000 0.245 311 I C 2.735 178.875 176.117 0.039 0.000 1.100 311 I CA 1.315 62.639 61.300 0.040 0.000 1.374 311 I CB -0.321 37.702 38.000 0.038 0.000 1.057 311 I HN 0.329 nan 8.210 nan 0.000 0.413 312 E N 1.104 121.329 120.200 0.041 0.000 2.077 312 E HA -0.271 4.137 4.350 0.096 0.000 0.193 312 E C 2.225 178.849 176.600 0.041 0.000 0.989 312 E CA 1.147 57.571 56.400 0.040 0.000 0.800 312 E CB 0.002 29.727 29.700 0.041 0.000 0.746 312 E HN 0.302 nan 8.360 nan 0.000 0.452 313 L N 1.558 122.807 121.223 0.042 0.000 2.046 313 L HA -0.158 4.240 4.340 0.096 0.000 0.208 313 L C 1.852 178.750 176.870 0.047 0.000 1.077 313 L CA 1.872 56.740 54.840 0.046 0.000 0.747 313 L CB -0.366 41.719 42.059 0.044 0.000 0.896 313 L HN 0.129 nan 8.230 nan 0.000 0.432 314 E N -0.552 119.674 120.200 0.044 0.000 2.110 314 E HA -0.216 4.191 4.350 0.096 0.000 0.193 314 E C 1.835 178.458 176.600 0.038 0.000 0.988 314 E CA 1.221 57.647 56.400 0.042 0.000 0.804 314 E CB -0.176 29.548 29.700 0.041 0.000 0.745 314 E HN 0.565 nan 8.360 nan 0.000 0.458 315 N N 0.793 119.515 118.700 0.037 0.000 2.188 315 N HA -0.105 4.692 4.740 0.096 0.000 0.184 315 N C 1.905 177.435 175.510 0.035 0.000 1.018 315 N CA 0.830 53.900 53.050 0.033 0.000 0.858 315 N CB -0.144 38.362 38.487 0.031 0.000 0.989 315 N HN 0.198 nan 8.380 nan 0.000 0.426 316 I N 0.944 121.538 120.570 0.040 0.000 2.226 316 I HA -0.225 4.003 4.170 0.096 0.000 0.245 316 I C 2.005 178.149 176.117 0.044 0.000 1.100 316 I CA 0.867 62.194 61.300 0.044 0.000 1.374 316 I CB -0.203 37.828 38.000 0.052 0.000 1.057 316 I HN 0.030 nan 8.210 nan 0.000 0.413 317 I N 0.763 121.360 120.570 0.045 0.000 2.127 317 I HA -0.327 3.901 4.170 0.096 0.000 0.241 317 I C 2.504 178.641 176.117 0.033 0.000 1.075 317 I CA 1.633 62.958 61.300 0.041 0.000 1.334 317 I CB -0.402 37.623 38.000 0.042 0.000 1.040 317 I HN 0.144 nan 8.210 nan 0.000 0.405 318 K N 0.212 120.630 120.400 0.031 0.000 2.103 318 K HA -0.209 4.169 4.320 0.096 0.000 0.207 318 K C 2.122 178.737 176.600 0.025 0.000 1.048 318 K CA 1.089 57.391 56.287 0.026 0.000 0.930 318 K CB -0.147 32.368 32.500 0.025 0.000 0.716 318 K HN 0.312 nan 8.250 nan 0.000 0.444 319 Q N 0.413 120.229 119.800 0.027 0.000 2.291 319 Q HA -0.067 4.331 4.340 0.096 0.000 0.206 319 Q C 0.937 176.952 176.000 0.025 0.000 0.976 319 Q CA 0.969 56.788 55.803 0.026 0.000 0.875 319 Q CB -0.010 28.744 28.738 0.028 0.000 0.927 319 Q HN 0.381 nan 8.270 nan 0.000 0.450 320 N N -0.334 118.382 118.700 0.027 0.000 2.203 320 N HA 0.159 4.957 4.740 0.096 0.000 0.207 320 N C 0.257 175.780 175.510 0.021 0.000 1.130 320 N CA 0.066 53.132 53.050 0.026 0.000 0.861 320 N CB 1.005 39.511 38.487 0.032 0.000 1.005 320 N HN 0.163 nan 8.380 nan 0.000 0.507 321 L N 0.000 121.235 121.223 0.020 0.000 2.949 321 L HA 0.000 4.398 4.340 0.096 0.000 0.249 321 L CA 0.000 54.850 54.840 0.016 0.000 0.813 321 L CB 0.000 42.069 42.059 0.016 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502