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 2woo_1_E DATA FIRST_RESID 7 DATA SEQUENCE PGTLENLLEQ TSLKWIFVGG KGGVGKTTTS CSLAIQMSKV RSSVLLISTD DATA SEQUENCE PAHNLSDAFG TKFGKDARKV PGFDNLSAME IDPNLSIQEM TEQAXXXXXX DATA SEQUENCE XXLSGMMQDL AFTIPGIDEA LAFAEILKQI KSMEFDCVIF DTAPTGHTLR DATA SEQUENCE FLNFPTVLEK ALGKLGGLSS RFGPMINQMG SIMGXXXXXQ DLFGKMESMR DATA SEQUENCE ANISEVNKQF KNPDLTTFVC VCISEFLSLY ETERMIQELT SYEIDTHNIV DATA SEQUENCE VNQLLLDPNT TCPQCMARRK MQQKYLAQIE ELYEDFHVVK VPQVPAEVRG DATA SEQUENCE TEALKSFSEM LVKPYV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.402 177.300 0.170 0.000 1.155 7 P CA 0.000 63.137 63.100 0.062 0.000 0.800 7 P CB 0.000 31.735 31.700 0.058 0.000 0.726 8 G N 0.539 109.412 108.800 0.122 0.000 2.991 8 G HA2 0.389 4.347 3.960 -0.003 0.000 0.262 8 G HA3 0.389 4.347 3.960 -0.003 0.000 0.262 8 G C -0.078 174.899 174.900 0.128 0.000 0.765 8 G CA 0.598 45.779 45.100 0.134 0.000 2.051 8 G HN 0.498 nan 8.290 nan 0.000 0.602 9 T N 0.205 114.858 114.554 0.166 0.000 2.957 9 T HA 0.208 4.556 4.350 -0.003 0.000 0.336 9 T C 0.614 175.332 174.700 0.029 0.000 1.462 9 T CA -0.693 61.458 62.100 0.085 0.000 1.073 9 T CB 0.870 69.777 68.868 0.066 0.000 1.319 9 T HN 0.047 nan 8.240 nan 0.000 0.485 10 L N 2.966 124.176 121.223 -0.022 0.000 2.713 10 L HA 0.151 4.489 4.340 -0.003 0.000 0.245 10 L C 1.963 178.777 176.870 -0.094 0.000 1.169 10 L CA 0.321 55.109 54.840 -0.087 0.000 0.962 10 L CB -0.216 41.804 42.059 -0.065 0.000 1.161 10 L HN 0.736 nan 8.230 nan 0.000 0.427 11 E N 1.416 121.576 120.200 -0.066 0.000 2.118 11 E HA -0.251 4.097 4.350 -0.003 0.000 0.195 11 E C 1.722 178.284 176.600 -0.063 0.000 0.992 11 E CA 1.748 58.123 56.400 -0.041 0.000 0.804 11 E CB 0.048 29.746 29.700 -0.003 0.000 0.741 11 E HN 0.705 nan 8.360 nan 0.000 0.458 12 N N -0.722 117.898 118.700 -0.133 0.000 2.585 12 N HA -0.149 4.588 4.740 -0.003 0.000 0.188 12 N C 1.146 176.627 175.510 -0.048 0.000 1.102 12 N CA 0.663 53.650 53.050 -0.105 0.000 0.920 12 N CB 0.004 38.353 38.487 -0.230 0.000 0.963 12 N HN 0.095 nan 8.380 nan 0.000 0.447 13 L N 0.056 121.235 121.223 -0.073 0.000 2.253 13 L HA 0.239 4.577 4.340 -0.003 0.000 0.205 13 L C 1.974 178.825 176.870 -0.031 0.000 1.078 13 L CA 0.854 55.667 54.840 -0.045 0.000 0.805 13 L CB -0.631 41.381 42.059 -0.078 0.000 0.963 13 L HN 0.242 nan 8.230 nan 0.000 0.459 14 L N -0.907 120.296 121.223 -0.034 0.000 2.217 14 L HA -0.142 4.196 4.340 -0.003 0.000 0.211 14 L C 2.415 179.276 176.870 -0.014 0.000 1.107 14 L CA 0.964 55.790 54.840 -0.024 0.000 0.783 14 L CB -0.402 41.645 42.059 -0.020 0.000 0.919 14 L HN 0.362 nan 8.230 nan 0.000 0.442 15 E N 0.708 120.901 120.200 -0.010 0.000 2.046 15 E HA -0.205 4.143 4.350 -0.003 0.000 0.190 15 E C 1.252 177.853 176.600 0.003 0.000 0.982 15 E CA 0.352 56.751 56.400 -0.001 0.000 0.800 15 E CB 0.176 29.878 29.700 0.004 0.000 0.756 15 E HN 0.353 nan 8.360 nan 0.000 0.449 16 Q N 1.447 121.252 119.800 0.009 0.000 2.337 16 Q HA -0.019 4.319 4.340 -0.003 0.000 0.255 16 Q C 0.459 176.464 176.000 0.008 0.000 1.205 16 Q CA 0.249 56.062 55.803 0.017 0.000 0.902 16 Q CB 0.380 29.142 28.738 0.040 0.000 1.433 16 Q HN 0.251 nan 8.270 nan 0.000 0.471 17 T N -1.751 112.803 114.554 0.001 0.000 3.113 17 T HA -0.055 4.293 4.350 -0.003 0.000 0.256 17 T C 1.563 176.256 174.700 -0.013 0.000 1.131 17 T CA 0.697 62.791 62.100 -0.009 0.000 1.074 17 T CB 0.110 68.972 68.868 -0.011 0.000 0.944 17 T HN 0.489 nan 8.240 nan 0.000 0.516 18 S N 1.138 116.837 115.700 -0.000 0.000 2.453 18 S HA 0.134 4.602 4.470 -0.003 0.000 0.231 18 S C 0.739 175.338 174.600 -0.001 0.000 1.005 18 S CA -0.301 57.900 58.200 0.001 0.000 0.949 18 S CB -0.744 62.468 63.200 0.019 0.000 0.774 18 S HN 0.309 nan 8.310 nan 0.000 0.510 19 L N 2.621 123.850 121.223 0.010 0.000 2.601 19 L HA 0.176 4.514 4.340 -0.003 0.000 0.277 19 L C 1.221 178.056 176.870 -0.059 0.000 1.219 19 L CA 0.800 55.651 54.840 0.018 0.000 0.915 19 L CB 0.077 42.155 42.059 0.031 0.000 1.160 19 L HN 0.251 nan 8.230 nan 0.000 0.494 20 K N 2.949 123.288 120.400 -0.101 0.000 2.387 20 K HA 0.149 4.467 4.320 -0.003 0.000 0.197 20 K C -0.493 175.817 176.600 -0.482 0.000 1.127 20 K CA 0.198 56.253 56.287 -0.387 0.000 0.950 20 K CB 0.670 32.756 32.500 -0.690 0.000 1.017 20 K HN 0.394 nan 8.250 nan 0.000 0.519 21 W N 1.831 123.217 121.300 0.143 0.000 2.600 21 W HA 0.484 5.142 4.660 -0.004 0.000 0.325 21 W C -0.820 175.745 176.519 0.077 0.000 1.034 21 W CA -0.772 56.660 57.345 0.145 0.000 1.226 21 W CB 0.895 30.549 29.460 0.323 0.000 1.379 21 W HN -0.149 nan 8.180 nan 0.000 0.466 22 I N 3.847 124.507 120.570 0.150 0.000 2.410 22 I HA 0.290 4.458 4.170 -0.003 0.000 0.286 22 I C -0.789 175.269 176.117 -0.099 0.000 1.009 22 I CA -0.766 60.565 61.300 0.053 0.000 1.111 22 I CB 1.039 39.022 38.000 -0.028 0.000 1.262 22 I HN 0.062 nan 8.210 nan 0.000 0.443 23 F N 5.894 125.797 119.950 -0.078 0.000 2.408 23 F HA 0.505 5.030 4.527 -0.003 0.000 0.344 23 F C 0.234 175.608 175.800 -0.710 0.000 1.112 23 F CA -0.673 57.149 58.000 -0.297 0.000 1.096 23 F CB 1.746 40.566 39.000 -0.300 0.000 1.129 23 F HN 0.150 nan 8.300 nan 0.000 0.486 24 V N 3.260 122.931 119.914 -0.404 0.000 2.540 24 V HA 0.983 5.101 4.120 -0.003 0.000 0.302 24 V C -0.594 175.290 176.094 -0.350 0.000 1.035 24 V CA -0.073 61.932 62.300 -0.491 0.000 0.873 24 V CB 1.221 32.887 31.823 -0.261 0.000 0.992 24 V HN 0.851 nan 8.190 nan 0.000 0.428 25 G N 3.172 111.786 108.800 -0.310 0.000 2.692 25 G HA2 0.851 4.809 3.960 -0.003 0.000 0.291 25 G HA3 0.851 4.809 3.960 -0.003 0.000 0.291 25 G C -0.514 174.439 174.900 0.090 0.000 1.423 25 G CA -0.357 44.751 45.100 0.015 0.000 0.843 25 G HN 1.656 nan 8.290 nan 0.000 0.486 26 G N 0.119 108.962 108.800 0.071 0.000 2.498 26 G HA2 0.430 4.388 3.960 -0.003 0.000 0.301 26 G HA3 0.430 4.388 3.960 -0.003 0.000 0.301 26 G C -1.042 173.867 174.900 0.016 0.000 1.577 26 G CA -0.934 44.190 45.100 0.040 0.000 0.868 26 G HN 0.439 nan 8.290 nan 0.000 0.599 27 K N 1.664 122.062 120.400 -0.002 0.000 2.250 27 K HA 0.247 4.565 4.320 -0.003 0.000 0.277 27 K C 1.384 177.980 176.600 -0.007 0.000 1.091 27 K CA 0.460 56.741 56.287 -0.010 0.000 1.046 27 K CB 0.144 32.628 32.500 -0.027 0.000 0.982 27 K HN 1.069 nan 8.250 nan 0.000 0.429 28 G N 0.947 109.746 108.800 -0.002 0.000 2.996 28 G HA2 0.035 3.993 3.960 -0.003 0.000 0.224 28 G HA3 0.035 3.993 3.960 -0.003 0.000 0.224 28 G C 0.899 175.796 174.900 -0.006 0.000 1.104 28 G CA 0.411 45.509 45.100 -0.003 0.000 0.874 28 G HN 0.861 nan 8.290 nan 0.000 0.508 29 G N -1.428 107.366 108.800 -0.010 0.000 2.135 29 G HA2 0.080 4.038 3.960 -0.003 0.000 0.183 29 G HA3 0.080 4.038 3.960 -0.003 0.000 0.183 29 G C 0.565 175.458 174.900 -0.012 0.000 1.004 29 G CA 0.658 45.752 45.100 -0.010 0.000 0.677 29 G HN 2.365 nan 8.290 nan 0.000 0.512 30 V N -3.394 116.512 119.914 -0.015 0.000 3.111 30 V HA 0.691 4.809 4.120 -0.003 0.000 0.343 30 V C 1.467 177.553 176.094 -0.014 0.000 1.417 30 V CA 0.767 63.061 62.300 -0.011 0.000 1.142 30 V CB 0.119 31.938 31.823 -0.008 0.000 1.114 30 V HN 2.107 nan 8.190 nan 0.000 0.520 31 G N 1.626 110.407 108.800 -0.031 0.000 2.221 31 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.265 31 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.265 31 G C 0.978 175.849 174.900 -0.049 0.000 1.041 31 G CA 0.868 45.936 45.100 -0.054 0.000 0.807 31 G HN 0.618 nan 8.290 nan 0.000 0.502 32 K N -0.275 120.100 120.400 -0.042 0.000 2.032 32 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 32 K C 2.395 178.956 176.600 -0.066 0.000 1.048 32 K CA 2.205 58.466 56.287 -0.043 0.000 0.927 32 K CB -0.531 31.950 32.500 -0.033 0.000 0.712 32 K HN 0.400 nan 8.250 nan 0.000 0.441 33 T N 0.652 115.158 114.554 -0.079 0.000 2.708 33 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 33 T C 1.835 176.450 174.700 -0.141 0.000 1.037 33 T CA 1.964 64.003 62.100 -0.102 0.000 1.146 33 T CB -0.411 68.398 68.868 -0.098 0.000 0.865 33 T HN 0.368 nan 8.240 nan 0.000 0.435 34 T N 1.732 116.180 114.554 -0.177 0.000 2.699 34 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 34 T C 2.244 176.872 174.700 -0.119 0.000 1.036 34 T CA 1.763 63.710 62.100 -0.255 0.000 1.147 34 T CB -0.694 67.914 68.868 -0.433 0.000 0.862 34 T HN 0.399 nan 8.240 nan 0.000 0.446 35 T N 1.716 116.247 114.554 -0.038 0.000 2.708 35 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 35 T C 2.437 177.119 174.700 -0.030 0.000 1.037 35 T CA 1.439 63.555 62.100 0.027 0.000 1.146 35 T CB -0.417 68.462 68.868 0.018 0.000 0.865 35 T HN 0.333 nan 8.240 nan 0.000 0.435 36 S N 0.724 116.379 115.700 -0.075 0.000 2.359 36 S HA -0.160 4.308 4.470 -0.003 0.000 0.224 36 S C 2.475 177.016 174.600 -0.098 0.000 1.035 36 S CA 1.264 59.403 58.200 -0.103 0.000 1.018 36 S CB -0.742 62.387 63.200 -0.119 0.000 0.876 36 S HN 0.594 nan 8.310 nan 0.000 0.448 37 C N 1.469 120.709 119.300 -0.100 0.000 2.442 37 C HA -0.033 4.425 4.460 -0.003 0.000 0.279 37 C C 3.086 178.051 174.990 -0.042 0.000 1.237 37 C CA 0.929 59.895 59.018 -0.086 0.000 1.722 37 C CB -1.515 26.087 27.740 -0.230 0.000 2.056 37 C HN 0.567 nan 8.230 nan 0.000 0.469 38 S N 1.090 116.788 115.700 -0.003 0.000 2.387 38 S HA -0.211 4.257 4.470 -0.003 0.000 0.230 38 S C 1.669 176.282 174.600 0.021 0.000 1.035 38 S CA 1.610 59.855 58.200 0.074 0.000 1.014 38 S CB -0.515 62.815 63.200 0.217 0.000 0.836 38 S HN 0.559 nan 8.310 nan 0.000 0.466 39 L N 1.397 122.610 121.223 -0.017 0.000 2.156 39 L HA 0.180 4.518 4.340 -0.003 0.000 0.208 39 L C 2.212 179.036 176.870 -0.076 0.000 1.095 39 L CA 1.465 56.277 54.840 -0.048 0.000 0.770 39 L CB -0.848 41.170 42.059 -0.070 0.000 0.914 39 L HN 0.218 nan 8.230 nan 0.000 0.439 40 A N -0.218 122.542 122.820 -0.100 0.000 1.898 40 A HA -0.059 4.259 4.320 -0.003 0.000 0.214 40 A C 2.199 179.684 177.584 -0.165 0.000 1.183 40 A CA 1.572 53.520 52.037 -0.149 0.000 0.622 40 A CB -0.687 18.204 19.000 -0.182 0.000 0.824 40 A HN 0.456 nan 8.150 nan 0.000 0.444 41 I N -0.394 120.084 120.570 -0.153 0.000 2.099 41 I HA -0.320 3.848 4.170 -0.003 0.000 0.239 41 I C 2.689 178.787 176.117 -0.032 0.000 1.066 41 I CA 1.435 62.641 61.300 -0.156 0.000 1.324 41 I CB -0.485 37.499 38.000 -0.027 0.000 1.037 41 I HN 0.306 nan 8.210 nan 0.000 0.401 42 Q N -0.158 119.639 119.800 -0.005 0.000 2.181 42 Q HA -0.244 4.094 4.340 -0.003 0.000 0.205 42 Q C 2.160 178.152 176.000 -0.012 0.000 0.980 42 Q CA 1.761 57.569 55.803 0.008 0.000 0.862 42 Q CB -0.411 28.328 28.738 0.001 0.000 0.905 42 Q HN 0.464 nan 8.270 nan 0.000 0.429 43 M N 0.298 119.872 119.600 -0.043 0.000 2.254 43 M HA -0.100 4.378 4.480 -0.003 0.000 0.265 43 M C 2.013 178.288 176.300 -0.042 0.000 1.066 43 M CA 1.384 56.654 55.300 -0.051 0.000 1.123 43 M CB -0.132 32.420 32.600 -0.080 0.000 1.388 43 M HN 0.179 nan 8.290 nan 0.000 0.425 44 S N -0.771 114.900 115.700 -0.049 0.000 2.447 44 S HA -0.100 4.368 4.470 -0.003 0.000 0.233 44 S C 1.815 176.431 174.600 0.026 0.000 1.006 44 S CA 0.846 59.031 58.200 -0.025 0.000 0.957 44 S CB -0.566 62.599 63.200 -0.058 0.000 0.773 44 S HN 0.552 nan 8.310 nan 0.000 0.507 45 K N 0.175 120.596 120.400 0.036 0.000 2.365 45 K HA 0.181 4.499 4.320 -0.003 0.000 0.199 45 K C 1.244 177.859 176.600 0.025 0.000 1.045 45 K CA 0.849 57.165 56.287 0.048 0.000 0.962 45 K CB 0.072 32.605 32.500 0.054 0.000 0.759 45 K HN 0.344 nan 8.250 nan 0.000 0.469 46 V N 0.911 120.831 119.914 0.010 0.000 3.252 46 V HA 0.162 4.280 4.120 -0.003 0.000 0.320 46 V C -0.914 175.177 176.094 -0.006 0.000 1.459 46 V CA -0.263 62.038 62.300 0.002 0.000 1.095 46 V CB 0.066 31.888 31.823 -0.001 0.000 0.997 46 V HN 0.087 nan 8.190 nan 0.000 0.469 47 R N -0.415 120.082 120.500 -0.006 0.000 2.836 47 R HA 0.464 4.802 4.340 -0.003 0.000 0.269 47 R C 1.191 177.488 176.300 -0.004 0.000 1.010 47 R CA 0.345 56.438 56.100 -0.012 0.000 0.930 47 R CB 1.458 31.743 30.300 -0.024 0.000 1.218 47 R HN 0.189 nan 8.270 nan 0.000 0.473 48 S N -0.445 115.250 115.700 -0.008 0.000 2.357 48 S HA 0.016 4.484 4.470 -0.003 0.000 0.221 48 S C 0.690 175.293 174.600 0.005 0.000 1.031 48 S CA 0.684 58.880 58.200 -0.007 0.000 0.982 48 S CB 0.106 63.294 63.200 -0.020 0.000 0.853 48 S HN 0.406 nan 8.310 nan 0.000 0.458 49 S N 0.261 115.972 115.700 0.019 0.000 2.736 49 S HA 0.658 5.126 4.470 -0.003 0.000 0.285 49 S C -1.304 173.389 174.600 0.156 0.000 1.163 49 S CA -0.639 57.612 58.200 0.085 0.000 1.025 49 S CB 1.569 64.782 63.200 0.022 0.000 1.030 49 S HN 0.299 nan 8.310 nan 0.000 0.486 50 V N 5.151 125.132 119.914 0.112 0.000 2.604 50 V HA 0.666 4.784 4.120 -0.003 0.000 0.305 50 V C -0.702 175.249 176.094 -0.238 0.000 1.043 50 V CA -0.795 61.474 62.300 -0.052 0.000 0.888 50 V CB 1.709 33.461 31.823 -0.118 0.000 0.995 50 V HN 0.741 nan 8.190 nan 0.000 0.429 51 L N 5.540 126.433 121.223 -0.550 0.000 2.362 51 L HA 0.743 5.081 4.340 -0.003 0.000 0.275 51 L C -1.127 175.364 176.870 -0.632 0.000 0.998 51 L CA -0.477 53.838 54.840 -0.876 0.000 0.820 51 L CB 1.659 42.727 42.059 -1.650 0.000 1.270 51 L HN 0.620 nan 8.230 nan 0.000 0.415 52 L N 6.779 127.667 121.223 -0.559 0.000 2.324 52 L HA 0.608 4.946 4.340 -0.003 0.000 0.274 52 L C -1.016 175.567 176.870 -0.478 0.000 1.012 52 L CA -0.070 54.487 54.840 -0.471 0.000 0.859 52 L CB 0.997 42.839 42.059 -0.362 0.000 1.224 52 L HN 0.704 nan 8.230 nan 0.000 0.429 53 I N 3.270 123.531 120.570 -0.516 0.000 2.460 53 I HA 0.700 4.868 4.170 -0.003 0.000 0.298 53 I C -0.776 175.159 176.117 -0.304 0.000 0.989 53 I CA -0.039 61.004 61.300 -0.428 0.000 1.173 53 I CB 1.839 39.540 38.000 -0.499 0.000 1.338 53 I HN 0.666 nan 8.210 nan 0.000 0.456 54 S N 3.248 118.829 115.700 -0.198 0.000 2.538 54 S HA 0.431 4.899 4.470 -0.003 0.000 0.288 54 S C 0.247 174.818 174.600 -0.049 0.000 1.108 54 S CA -0.090 58.041 58.200 -0.114 0.000 0.971 54 S CB 1.450 64.586 63.200 -0.108 0.000 1.041 54 S HN 0.780 nan 8.310 nan 0.000 0.483 55 T N -0.074 114.490 114.554 0.016 0.000 3.092 55 T HA 0.228 4.576 4.350 -0.003 0.000 0.258 55 T C 0.129 174.876 174.700 0.078 0.000 1.031 55 T CA -0.276 61.878 62.100 0.089 0.000 0.925 55 T CB -0.172 68.817 68.868 0.202 0.000 1.036 55 T HN 0.523 nan 8.240 nan 0.000 0.544 56 D N 3.228 123.649 120.400 0.035 0.000 2.363 56 D HA 0.152 4.790 4.640 -0.003 0.000 0.263 56 D C -1.554 174.768 176.300 0.037 0.000 1.258 56 D CA -2.095 51.928 54.000 0.038 0.000 0.907 56 D CB 1.738 42.550 40.800 0.019 0.000 1.107 56 D HN 0.077 nan 8.370 nan 0.000 0.495 57 P HA -0.041 nan 4.420 nan 0.000 0.222 57 P C 0.659 178.075 177.300 0.193 0.000 1.147 57 P CA 0.684 63.854 63.100 0.118 0.000 0.790 57 P CB 0.125 31.891 31.700 0.110 0.000 0.780 58 A N -0.688 122.209 122.820 0.130 0.000 2.247 58 A HA -0.146 4.172 4.320 -0.003 0.000 0.205 58 A C 0.388 178.091 177.584 0.198 0.000 1.261 58 A CA 0.154 52.272 52.037 0.134 0.000 0.853 58 A CB -1.794 17.250 19.000 0.074 0.000 0.793 58 A HN 0.328 nan 8.150 nan 0.000 0.487 59 H N -0.122 118.976 119.070 0.046 0.000 2.529 59 H HA -0.196 4.358 4.556 -0.003 0.000 0.319 59 H C 1.121 176.487 175.328 0.063 0.000 1.072 59 H CA 0.576 56.663 56.048 0.064 0.000 1.126 59 H CB -0.976 28.823 29.762 0.062 0.000 1.474 59 H HN 0.933 nan 8.280 nan 0.000 0.406 60 N N 0.544 119.302 118.700 0.096 0.000 2.364 60 N HA -0.116 4.622 4.740 -0.003 0.000 0.183 60 N C 1.821 177.363 175.510 0.053 0.000 1.022 60 N CA 0.768 53.849 53.050 0.051 0.000 0.883 60 N CB -0.240 38.253 38.487 0.010 0.000 0.965 60 N HN 0.341 nan 8.380 nan 0.000 0.438 61 L N 1.004 122.278 121.223 0.086 0.000 2.095 61 L HA 0.085 4.423 4.340 -0.003 0.000 0.204 61 L C 2.332 179.423 176.870 0.369 0.000 1.080 61 L CA 1.066 55.997 54.840 0.152 0.000 0.759 61 L CB -0.886 41.221 42.059 0.081 0.000 0.914 61 L HN 0.074 nan 8.230 nan 0.000 0.439 62 S N -0.274 115.650 115.700 0.373 0.000 2.343 62 S HA -0.207 4.261 4.470 -0.003 0.000 0.219 62 S C 1.538 176.246 174.600 0.180 0.000 1.033 62 S CA 1.531 59.914 58.200 0.306 0.000 1.014 62 S CB -0.488 62.849 63.200 0.228 0.000 0.915 62 S HN 0.446 nan 8.310 nan 0.000 0.435 63 D N 1.344 121.817 120.400 0.122 0.000 2.271 63 D HA -0.044 4.594 4.640 -0.003 0.000 0.207 63 D C 1.766 178.075 176.300 0.015 0.000 0.983 63 D CA 1.058 55.091 54.000 0.055 0.000 0.878 63 D CB -0.220 40.601 40.800 0.035 0.000 0.920 63 D HN 0.424 nan 8.370 nan 0.000 0.479 64 A N -0.951 121.871 122.820 0.003 0.000 1.943 64 A HA 0.051 4.369 4.320 -0.003 0.000 0.213 64 A C 1.577 179.055 177.584 -0.177 0.000 1.181 64 A CA 0.353 52.300 52.037 -0.150 0.000 0.653 64 A CB -0.305 18.523 19.000 -0.286 0.000 0.833 64 A HN 0.147 nan 8.150 nan 0.000 0.451 65 F N -0.868 119.146 119.950 0.107 0.000 2.698 65 F HA 0.325 4.850 4.527 -0.004 0.000 0.295 65 F C 2.080 177.916 175.800 0.061 0.000 1.124 65 F CA 0.648 58.726 58.000 0.130 0.000 1.426 65 F CB 0.407 39.575 39.000 0.281 0.000 1.120 65 F HN 0.396 nan 8.300 nan 0.000 0.583 66 G N -0.381 108.522 108.800 0.171 0.000 2.454 66 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.225 66 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.225 66 G C 0.751 175.652 174.900 0.002 0.000 1.138 66 G CA 0.294 45.437 45.100 0.073 0.000 0.667 66 G HN 0.266 nan 8.290 nan 0.000 0.512 67 T N 2.592 117.115 114.554 -0.052 0.000 2.748 67 T HA 0.488 4.836 4.350 -0.003 0.000 0.304 67 T C 0.236 174.700 174.700 -0.393 0.000 1.041 67 T CA 0.199 62.126 62.100 -0.288 0.000 1.033 67 T CB 1.091 69.634 68.868 -0.541 0.000 0.995 67 T HN 0.231 nan 8.240 nan 0.000 0.536 68 K N 0.978 121.129 120.400 -0.414 0.000 2.213 68 K HA 0.486 4.804 4.320 -0.003 0.000 0.270 68 K C -1.189 175.158 176.600 -0.421 0.000 1.002 68 K CA -0.288 55.828 56.287 -0.285 0.000 0.868 68 K CB 0.857 33.294 32.500 -0.105 0.000 1.093 68 K HN 0.405 nan 8.250 nan 0.000 0.454 69 F N -0.312 119.692 119.950 0.089 0.000 2.575 69 F HA 0.668 5.193 4.527 -0.003 0.000 0.330 69 F C 1.057 176.895 175.800 0.064 0.000 1.056 69 F CA -0.508 57.519 58.000 0.044 0.000 0.964 69 F CB 2.068 41.069 39.000 0.001 0.000 1.258 69 F HN 0.592 nan 8.300 nan 0.000 0.484 70 G N 0.056 109.004 108.800 0.247 0.000 2.815 70 G HA2 0.323 4.281 3.960 -0.003 0.000 0.305 70 G HA3 0.323 4.281 3.960 -0.003 0.000 0.305 70 G C -0.659 174.298 174.900 0.094 0.000 1.277 70 G CA -0.868 44.327 45.100 0.158 0.000 0.795 70 G HN 0.609 nan 8.290 nan 0.000 0.528 71 K N -0.369 120.081 120.400 0.082 0.000 2.611 71 K HA 0.123 4.441 4.320 -0.003 0.000 0.193 71 K C -0.622 176.011 176.600 0.055 0.000 1.026 71 K CA 0.773 57.096 56.287 0.060 0.000 1.063 71 K CB -0.405 32.134 32.500 0.064 0.000 0.839 71 K HN 0.412 nan 8.250 nan 0.000 0.505 72 D N -0.316 120.121 120.400 0.061 0.000 2.736 72 D HA 0.266 4.904 4.640 -0.003 0.000 0.223 72 D C -1.190 175.149 176.300 0.064 0.000 1.231 72 D CA -0.852 53.183 54.000 0.059 0.000 0.818 72 D CB 1.065 41.902 40.800 0.061 0.000 1.587 72 D HN 0.087 nan 8.370 nan 0.000 0.463 73 A N 1.822 124.679 122.820 0.062 0.000 2.545 73 A HA 0.411 4.728 4.320 -0.003 0.000 0.253 73 A C 0.049 177.685 177.584 0.086 0.000 1.074 73 A CA -0.018 52.055 52.037 0.060 0.000 0.760 73 A CB -0.216 18.869 19.000 0.141 0.000 1.005 73 A HN 0.433 nan 8.150 nan 0.000 0.506 74 R N 2.779 123.336 120.500 0.096 0.000 2.439 74 R HA 0.257 4.595 4.340 -0.003 0.000 0.310 74 R C -0.491 175.881 176.300 0.119 0.000 0.955 74 R CA -0.875 55.306 56.100 0.136 0.000 0.853 74 R CB 1.678 32.107 30.300 0.216 0.000 1.171 74 R HN 0.667 nan 8.270 nan 0.000 0.449 75 K N 1.721 122.175 120.400 0.090 0.000 2.569 75 K HA -0.033 4.285 4.320 -0.003 0.000 0.280 75 K C -0.083 176.572 176.600 0.092 0.000 0.984 75 K CA 0.390 56.718 56.287 0.069 0.000 1.064 75 K CB 0.606 33.144 32.500 0.063 0.000 0.866 75 K HN 0.270 nan 8.250 nan 0.000 0.492 76 V N 6.394 126.329 119.914 0.035 0.000 2.432 76 V HA 0.077 4.195 4.120 -0.003 0.000 0.271 76 V C -1.999 174.163 176.094 0.112 0.000 1.046 76 V CA -1.791 60.525 62.300 0.027 0.000 0.945 76 V CB 0.979 32.624 31.823 -0.296 0.000 0.992 76 V HN 0.600 nan 8.190 nan 0.000 0.471 77 P HA 0.195 nan 4.420 nan 0.000 0.256 77 P C 0.835 178.187 177.300 0.085 0.000 1.189 77 P CA 1.202 64.343 63.100 0.068 0.000 0.808 77 P CB 0.179 31.902 31.700 0.038 0.000 0.793 78 G N 1.625 110.422 108.800 -0.006 0.000 2.227 78 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.168 78 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.168 78 G C -0.293 174.239 174.900 -0.613 0.000 1.006 78 G CA -0.655 44.282 45.100 -0.271 0.000 0.684 78 G HN 0.393 nan 8.290 nan 0.000 0.489 79 F N -0.088 119.852 119.950 -0.017 0.000 2.599 79 F HA 0.603 5.128 4.527 -0.003 0.000 0.311 79 F C 0.797 176.588 175.800 -0.016 0.000 1.076 79 F CA -0.501 57.490 58.000 -0.016 0.000 0.937 79 F CB 1.709 40.690 39.000 -0.032 0.000 1.282 79 F HN -0.041 nan 8.300 nan 0.000 0.460 80 D N 0.832 121.332 120.400 0.166 0.000 2.106 80 D HA -0.135 4.503 4.640 -0.003 0.000 0.203 80 D C 1.231 177.585 176.300 0.089 0.000 0.977 80 D CA 1.886 55.940 54.000 0.091 0.000 0.844 80 D CB 0.065 40.901 40.800 0.060 0.000 1.002 80 D HN 0.550 nan 8.370 nan 0.000 0.461 81 N N -0.048 118.710 118.700 0.096 0.000 2.205 81 N HA 0.068 4.806 4.740 -0.003 0.000 0.201 81 N C -0.156 175.386 175.510 0.054 0.000 1.128 81 N CA -0.316 52.773 53.050 0.065 0.000 0.867 81 N CB 0.015 38.531 38.487 0.048 0.000 0.996 81 N HN 0.181 nan 8.380 nan 0.000 0.503 82 L N 1.294 122.530 121.223 0.021 0.000 2.257 82 L HA 0.500 4.837 4.340 -0.003 0.000 0.290 82 L C -0.592 176.210 176.870 -0.114 0.000 1.044 82 L CA -0.118 54.655 54.840 -0.111 0.000 0.810 82 L CB 1.001 42.871 42.059 -0.316 0.000 1.193 82 L HN -0.031 nan 8.230 nan 0.000 0.425 83 S N 3.518 119.142 115.700 -0.127 0.000 2.621 83 S HA 0.958 5.426 4.470 -0.003 0.000 0.302 83 S C -0.651 173.730 174.600 -0.366 0.000 1.093 83 S CA -0.425 57.690 58.200 -0.142 0.000 1.017 83 S CB 1.804 65.045 63.200 0.067 0.000 1.077 83 S HN 0.894 nan 8.310 nan 0.000 0.517 84 A N 2.404 124.969 122.820 -0.425 0.000 2.455 84 A HA 0.800 5.118 4.320 -0.003 0.000 0.300 84 A C -0.711 176.557 177.584 -0.528 0.000 1.040 84 A CA -0.847 50.788 52.037 -0.669 0.000 0.697 84 A CB 1.094 19.370 19.000 -1.207 0.000 1.265 84 A HN 0.910 nan 8.150 nan 0.000 0.407 85 M N 0.690 120.045 119.600 -0.409 0.000 2.572 85 M HA 0.827 5.305 4.480 -0.003 0.000 0.299 85 M C -1.086 175.100 176.300 -0.190 0.000 1.205 85 M CA -0.342 54.832 55.300 -0.211 0.000 0.876 85 M CB 2.316 34.839 32.600 -0.129 0.000 1.728 85 M HN 0.575 nan 8.290 nan 0.000 0.458 86 E N 2.536 122.679 120.200 -0.095 0.000 2.325 86 E HA 0.464 4.812 4.350 -0.003 0.000 0.248 86 E C -1.934 174.599 176.600 -0.112 0.000 0.912 86 E CA -0.531 55.787 56.400 -0.136 0.000 0.782 86 E CB 1.621 31.218 29.700 -0.172 0.000 1.264 86 E HN 0.657 nan 8.360 nan 0.000 0.417 87 I N 2.952 123.487 120.570 -0.057 0.000 2.493 87 I HA 0.346 4.514 4.170 -0.003 0.000 0.298 87 I C -0.880 175.265 176.117 0.048 0.000 0.998 87 I CA -0.796 60.513 61.300 0.016 0.000 1.137 87 I CB 1.832 39.872 38.000 0.067 0.000 1.310 87 I HN 0.538 nan 8.210 nan 0.000 0.445 88 D N 8.315 128.755 120.400 0.068 0.000 2.344 88 D HA 0.433 5.071 4.640 -0.003 0.000 0.239 88 D C -2.062 174.287 176.300 0.082 0.000 1.064 88 D CA -2.148 51.905 54.000 0.089 0.000 0.829 88 D CB 2.566 43.424 40.800 0.097 0.000 1.129 88 D HN 0.161 nan 8.370 nan 0.000 0.506 89 P HA -0.075 nan 4.420 nan 0.000 0.215 89 P C 0.893 178.175 177.300 -0.030 0.000 1.157 89 P CA 0.803 63.901 63.100 -0.004 0.000 0.863 89 P CB 0.344 32.004 31.700 -0.066 0.000 0.787 90 N N -0.669 118.031 118.700 0.000 0.000 2.192 90 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 90 N C 1.640 177.154 175.510 0.007 0.000 1.013 90 N CA 1.083 54.133 53.050 0.001 0.000 0.863 90 N CB -0.915 37.585 38.487 0.023 0.000 0.990 90 N HN 0.222 nan 8.380 nan 0.000 0.430 91 L N -0.490 120.747 121.223 0.022 0.000 2.049 91 L HA 0.032 4.369 4.340 -0.003 0.000 0.203 91 L C 2.094 178.972 176.870 0.014 0.000 1.074 91 L CA 0.750 55.605 54.840 0.026 0.000 0.749 91 L CB -0.691 41.396 42.059 0.047 0.000 0.907 91 L HN 0.012 nan 8.230 nan 0.000 0.439 92 S N 0.361 116.068 115.700 0.012 0.000 2.440 92 S HA -0.138 4.330 4.470 -0.003 0.000 0.240 92 S C 1.915 176.500 174.600 -0.026 0.000 1.014 92 S CA 1.222 59.422 58.200 0.000 0.000 0.980 92 S CB -0.331 62.872 63.200 0.005 0.000 0.775 92 S HN 0.262 nan 8.310 nan 0.000 0.499 93 I N 1.613 122.159 120.570 -0.040 0.000 2.162 93 I HA -0.243 3.925 4.170 -0.003 0.000 0.238 93 I C 2.796 178.898 176.117 -0.025 0.000 1.076 93 I CA 1.418 62.688 61.300 -0.050 0.000 1.353 93 I CB -0.542 37.422 38.000 -0.060 0.000 1.063 93 I HN 0.407 nan 8.210 nan 0.000 0.408 94 Q N 1.089 120.882 119.800 -0.012 0.000 2.291 94 Q HA -0.195 4.143 4.340 -0.003 0.000 0.205 94 Q C 1.683 177.683 176.000 0.001 0.000 0.970 94 Q CA 1.355 57.157 55.803 -0.002 0.000 0.876 94 Q CB -0.339 28.401 28.738 0.004 0.000 0.935 94 Q HN 0.534 nan 8.270 nan 0.000 0.455 95 E N 1.245 121.446 120.200 0.002 0.000 2.047 95 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 95 E C 2.162 178.764 176.600 0.003 0.000 0.987 95 E CA 1.790 58.194 56.400 0.007 0.000 0.799 95 E CB -0.178 29.530 29.700 0.013 0.000 0.752 95 E HN 0.691 nan 8.360 nan 0.000 0.449 96 M N 0.143 119.741 119.600 -0.004 0.000 2.349 96 M HA -0.004 4.473 4.480 -0.003 0.000 0.266 96 M C 2.309 178.605 176.300 -0.006 0.000 1.076 96 M CA 1.761 57.057 55.300 -0.006 0.000 1.126 96 M CB -0.476 32.114 32.600 -0.017 0.000 1.392 96 M HN -0.052 nan 8.290 nan 0.000 0.440 97 T N -0.032 114.518 114.554 -0.007 0.000 2.770 97 T HA -0.110 4.238 4.350 -0.003 0.000 0.258 97 T C 1.753 176.455 174.700 0.002 0.000 1.039 97 T CA 1.325 63.423 62.100 -0.003 0.000 1.143 97 T CB -0.799 68.067 68.868 -0.004 0.000 0.866 97 T HN 0.750 nan 8.240 nan 0.000 0.428 98 E N 1.277 121.478 120.200 0.003 0.000 2.204 98 E HA -0.282 4.066 4.350 -0.003 0.000 0.195 98 E C 2.325 178.928 176.600 0.005 0.000 0.990 98 E CA 1.113 57.516 56.400 0.005 0.000 0.821 98 E CB -0.511 29.192 29.700 0.006 0.000 0.750 98 E HN 0.691 nan 8.360 nan 0.000 0.477 99 Q N 1.056 120.859 119.800 0.005 0.000 2.439 99 Q HA -0.049 4.289 4.340 -0.003 0.000 0.211 99 Q C 0.682 176.685 176.000 0.005 0.000 0.978 99 Q CA 0.623 56.429 55.803 0.005 0.000 0.897 99 Q CB -0.002 28.739 28.738 0.006 0.000 0.956 99 Q HN 0.400 nan 8.270 nan 0.000 0.483 110 S N -0.390 115.325 115.700 0.024 0.000 2.497 110 S HA 0.111 4.579 4.470 -0.003 0.000 0.221 110 S C 1.412 176.036 174.600 0.040 0.000 1.037 110 S CA 0.488 58.703 58.200 0.026 0.000 0.920 110 S CB 0.478 63.688 63.200 0.017 0.000 0.800 110 S HN 0.908 nan 8.310 nan 0.000 0.505 111 G N 2.868 111.691 108.800 0.040 0.000 2.586 111 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.218 111 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.218 111 G C 1.423 176.370 174.900 0.078 0.000 1.216 111 G CA 1.644 46.775 45.100 0.050 0.000 0.786 111 G HN 0.512 nan 8.290 nan 0.000 0.583 112 M N 0.101 119.754 119.600 0.089 0.000 2.088 112 M HA -0.120 4.358 4.480 -0.003 0.000 0.256 112 M C 2.626 178.993 176.300 0.112 0.000 1.071 112 M CA 2.240 57.626 55.300 0.144 0.000 1.097 112 M CB -0.471 32.241 32.600 0.185 0.000 1.315 112 M HN 0.379 nan 8.290 nan 0.000 0.406 113 M N -0.013 119.629 119.600 0.071 0.000 2.260 113 M HA -0.295 4.183 4.480 -0.003 0.000 0.261 113 M C 1.967 178.291 176.300 0.040 0.000 1.066 113 M CA 1.804 57.125 55.300 0.035 0.000 1.082 113 M CB -0.216 32.396 32.600 0.019 0.000 1.388 113 M HN 0.338 nan 8.290 nan 0.000 0.419 114 Q N 0.440 120.284 119.800 0.074 0.000 2.046 114 Q HA -0.181 4.157 4.340 -0.003 0.000 0.200 114 Q C 1.284 177.406 176.000 0.203 0.000 0.975 114 Q CA 2.037 57.907 55.803 0.112 0.000 0.836 114 Q CB -0.068 28.733 28.738 0.105 0.000 0.896 114 Q HN 0.620 nan 8.270 nan 0.000 0.428 115 D N 0.448 120.979 120.400 0.218 0.000 2.309 115 D HA -0.136 4.502 4.640 -0.003 0.000 0.212 115 D C 1.484 177.795 176.300 0.018 0.000 0.968 115 D CA 0.703 54.916 54.000 0.354 0.000 0.882 115 D CB 0.061 41.031 40.800 0.282 0.000 0.918 115 D HN 0.169 nan 8.370 nan 0.000 0.503 116 L N -0.136 121.058 121.223 -0.048 0.000 2.249 116 L HA 0.109 4.447 4.340 -0.003 0.000 0.207 116 L C 2.135 178.868 176.870 -0.228 0.000 1.090 116 L CA 0.397 55.126 54.840 -0.185 0.000 0.802 116 L CB -0.068 41.935 42.059 -0.093 0.000 0.947 116 L HN 0.030 nan 8.230 nan 0.000 0.453 117 A N 0.381 123.158 122.820 -0.073 0.000 1.972 117 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 117 A C 1.899 179.484 177.584 0.001 0.000 1.169 117 A CA 1.772 53.800 52.037 -0.016 0.000 0.635 117 A CB -0.641 18.394 19.000 0.057 0.000 0.810 117 A HN 0.609 nan 8.150 nan 0.000 0.446 118 F N 0.049 119.998 119.950 -0.001 0.000 2.446 118 F HA 0.054 4.580 4.527 -0.003 0.000 0.292 118 F C 2.120 177.917 175.800 -0.004 0.000 1.096 118 F CA 1.358 59.358 58.000 0.000 0.000 1.438 118 F CB -1.137 37.865 39.000 0.004 0.000 1.107 118 F HN 0.100 nan 8.300 nan 0.000 0.546 119 T N -0.100 113.795 114.554 -1.097 0.000 2.812 119 T HA 0.092 4.440 4.350 -0.003 0.000 0.264 119 T C 0.919 175.444 174.700 -0.293 0.000 1.042 119 T CA 0.727 62.439 62.100 -0.646 0.000 1.140 119 T CB -0.357 68.082 68.868 -0.716 0.000 0.870 119 T HN 0.108 nan 8.240 nan 0.000 0.445 120 I N 4.048 124.456 120.570 -0.271 0.000 2.337 120 I HA 0.338 4.506 4.170 -0.003 0.000 0.285 120 I C -2.671 173.388 176.117 -0.096 0.000 1.041 120 I CA -3.342 57.867 61.300 -0.152 0.000 1.199 120 I CB 1.002 38.917 38.000 -0.142 0.000 1.370 120 I HN 0.048 nan 8.210 nan 0.000 0.470 121 P HA 0.194 nan 4.420 nan 0.000 0.276 121 P C 0.652 177.935 177.300 -0.027 0.000 1.264 121 P CA 0.294 63.380 63.100 -0.023 0.000 0.769 121 P CB 0.988 32.683 31.700 -0.008 0.000 0.840 122 G N 3.671 112.460 108.800 -0.020 0.000 2.165 122 G HA2 -0.251 3.706 3.960 -0.003 0.000 0.226 122 G HA3 -0.251 3.706 3.960 -0.003 0.000 0.226 122 G C 0.456 175.333 174.900 -0.039 0.000 1.035 122 G CA 0.040 45.126 45.100 -0.023 0.000 0.744 122 G HN 0.420 nan 8.290 nan 0.000 0.501 123 I N 0.349 120.891 120.570 -0.046 0.000 2.500 123 I HA 0.103 4.271 4.170 -0.003 0.000 0.252 123 I C 2.195 178.271 176.117 -0.069 0.000 1.142 123 I CA 1.541 62.811 61.300 -0.051 0.000 1.451 123 I CB -0.496 37.471 38.000 -0.055 0.000 1.093 123 I HN 0.226 nan 8.210 nan 0.000 0.430 124 D N 1.230 121.588 120.400 -0.071 0.000 2.117 124 D HA -0.236 4.402 4.640 -0.003 0.000 0.198 124 D C 1.969 178.169 176.300 -0.166 0.000 0.982 124 D CA 1.237 55.182 54.000 -0.091 0.000 0.828 124 D CB -0.692 40.071 40.800 -0.062 0.000 0.967 124 D HN 0.545 nan 8.370 nan 0.000 0.464 125 E N 0.292 120.379 120.200 -0.189 0.000 2.150 125 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 125 E C 1.880 178.151 176.600 -0.548 0.000 0.985 125 E CA 0.928 57.107 56.400 -0.369 0.000 0.814 125 E CB -0.054 29.507 29.700 -0.233 0.000 0.752 125 E HN 0.335 nan 8.360 nan 0.000 0.466 126 A N 0.430 123.112 122.820 -0.231 0.000 1.975 126 A HA 0.022 4.340 4.320 -0.003 0.000 0.215 126 A C 2.050 179.535 177.584 -0.165 0.000 1.170 126 A CA 0.256 52.243 52.037 -0.083 0.000 0.656 126 A CB -0.268 18.785 19.000 0.087 0.000 0.821 126 A HN 0.241 nan 8.150 nan 0.000 0.449 127 L N -0.615 120.517 121.223 -0.152 0.000 2.141 127 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 127 L C 3.021 179.777 176.870 -0.191 0.000 1.094 127 L CA 0.814 55.574 54.840 -0.134 0.000 0.763 127 L CB -0.412 41.594 42.059 -0.088 0.000 0.908 127 L HN 0.448 nan 8.230 nan 0.000 0.437 128 A N 0.285 122.952 122.820 -0.255 0.000 1.835 128 A HA -0.231 4.087 4.320 -0.003 0.000 0.215 128 A C 1.966 179.420 177.584 -0.215 0.000 1.199 128 A CA 1.577 53.467 52.037 -0.245 0.000 0.615 128 A CB -0.953 17.839 19.000 -0.347 0.000 0.838 128 A HN 0.273 nan 8.150 nan 0.000 0.444 129 F N 0.447 120.209 119.950 -0.313 0.000 2.147 129 F HA -0.228 4.296 4.527 -0.004 0.000 0.301 129 F C 2.821 178.064 175.800 -0.928 0.000 1.084 129 F CA 0.560 58.195 58.000 -0.609 0.000 1.268 129 F CB -1.220 37.157 39.000 -1.038 0.000 1.009 129 F HN 0.283 nan 8.300 nan 0.000 0.486 130 A N 0.280 122.632 122.820 -0.780 0.000 1.902 130 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 130 A C 2.221 179.679 177.584 -0.211 0.000 1.181 130 A CA 1.884 53.541 52.037 -0.634 0.000 0.623 130 A CB -0.847 17.999 19.000 -0.257 0.000 0.818 130 A HN 0.565 nan 8.150 nan 0.000 0.443 131 E N -0.637 119.493 120.200 -0.116 0.000 2.076 131 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 131 E C 1.679 178.312 176.600 0.057 0.000 0.979 131 E CA 0.953 57.345 56.400 -0.012 0.000 0.807 131 E CB -0.487 29.208 29.700 -0.008 0.000 0.761 131 E HN 0.364 nan 8.360 nan 0.000 0.454 132 I N 1.388 122.015 120.570 0.094 0.000 2.145 132 I HA -0.294 3.874 4.170 -0.003 0.000 0.244 132 I C 2.475 178.749 176.117 0.262 0.000 1.075 132 I CA 1.172 62.598 61.300 0.209 0.000 1.332 132 I CB -0.570 37.653 38.000 0.371 0.000 1.033 132 I HN 0.228 nan 8.210 nan 0.000 0.410 133 L N 1.006 122.395 121.223 0.277 0.000 2.017 133 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 133 L C 2.603 179.630 176.870 0.262 0.000 1.073 133 L CA 2.152 57.202 54.840 0.348 0.000 0.745 133 L CB -0.838 41.410 42.059 0.315 0.000 0.894 133 L HN 0.399 nan 8.230 nan 0.000 0.432 134 K N -1.192 119.308 120.400 0.167 0.000 2.103 134 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 134 K C 1.887 178.577 176.600 0.149 0.000 1.048 134 K CA 1.882 58.256 56.287 0.145 0.000 0.930 134 K CB -0.509 32.046 32.500 0.092 0.000 0.716 134 K HN 0.505 nan 8.250 nan 0.000 0.444 135 Q N 0.632 120.519 119.800 0.146 0.000 1.993 135 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 135 Q C 2.254 178.362 176.000 0.179 0.000 0.984 135 Q CA 1.780 57.666 55.803 0.138 0.000 0.837 135 Q CB -0.277 28.534 28.738 0.121 0.000 0.902 135 Q HN 0.271 nan 8.270 nan 0.000 0.423 136 I N 1.237 121.940 120.570 0.223 0.000 2.145 136 I HA -0.349 3.819 4.170 -0.003 0.000 0.244 136 I C 2.228 178.527 176.117 0.303 0.000 1.075 136 I CA 1.508 62.969 61.300 0.269 0.000 1.332 136 I CB -0.296 37.883 38.000 0.299 0.000 1.033 136 I HN 0.096 nan 8.210 nan 0.000 0.410 137 K N 0.258 120.845 120.400 0.311 0.000 2.063 137 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 137 K C 2.329 179.029 176.600 0.167 0.000 1.048 137 K CA 1.904 58.357 56.287 0.276 0.000 0.928 137 K CB -0.669 31.999 32.500 0.280 0.000 0.713 137 K HN 0.543 nan 8.250 nan 0.000 0.442 138 S N 0.734 116.518 115.700 0.139 0.000 2.402 138 S HA -0.082 4.386 4.470 -0.003 0.000 0.229 138 S C 1.977 176.600 174.600 0.038 0.000 1.021 138 S CA 0.787 59.035 58.200 0.079 0.000 0.974 138 S CB -0.250 62.992 63.200 0.071 0.000 0.800 138 S HN 0.218 nan 8.310 nan 0.000 0.484 139 M N 0.875 120.512 119.600 0.062 0.000 2.619 139 M HA 0.177 4.655 4.480 -0.003 0.000 0.251 139 M C -0.103 176.054 176.300 -0.238 0.000 1.106 139 M CA 0.435 55.700 55.300 -0.058 0.000 1.086 139 M CB -0.687 31.965 32.600 0.087 0.000 1.465 139 M HN 0.241 nan 8.290 nan 0.000 0.506 140 E N 0.898 121.057 120.200 -0.070 0.000 2.332 140 E HA -0.202 4.146 4.350 -0.003 0.000 0.162 140 E C -1.004 175.469 176.600 -0.212 0.000 1.637 140 E CA 0.106 56.448 56.400 -0.097 0.000 0.654 140 E CB -1.343 28.294 29.700 -0.105 0.000 1.072 140 E HN 0.316 nan 8.360 nan 0.000 0.336 141 F N 0.207 120.108 119.950 -0.082 0.000 2.379 141 F HA 0.113 4.638 4.527 -0.004 0.000 0.332 141 F C 1.737 177.451 175.800 -0.145 0.000 1.096 141 F CA -0.443 57.491 58.000 -0.110 0.000 1.105 141 F CB 0.882 39.803 39.000 -0.132 0.000 1.189 141 F HN 0.053 nan 8.300 nan 0.000 0.515 142 D N 0.740 121.168 120.400 0.047 0.000 2.117 142 D HA -0.160 4.477 4.640 -0.003 0.000 0.197 142 D C -0.243 176.003 176.300 -0.090 0.000 0.987 142 D CA 1.175 55.152 54.000 -0.038 0.000 0.829 142 D CB 0.262 41.044 40.800 -0.031 0.000 0.961 142 D HN 0.340 nan 8.370 nan 0.000 0.460 143 C N 0.072 119.327 119.300 -0.075 0.000 2.701 143 C HA 0.655 5.113 4.460 -0.003 0.000 0.336 143 C C -1.197 173.673 174.990 -0.200 0.000 1.123 143 C CA -0.845 58.080 59.018 -0.155 0.000 1.326 143 C CB 0.811 28.479 27.740 -0.120 0.000 1.833 143 C HN 0.023 nan 8.230 nan 0.000 0.473 144 V N 7.353 127.106 119.914 -0.269 0.000 2.487 144 V HA 0.745 4.863 4.120 -0.003 0.000 0.298 144 V C -1.112 174.767 176.094 -0.358 0.000 1.028 144 V CA -0.389 61.686 62.300 -0.374 0.000 0.860 144 V CB 1.525 33.097 31.823 -0.419 0.000 0.991 144 V HN 0.766 nan 8.190 nan 0.000 0.427 145 I N 7.652 127.959 120.570 -0.439 0.000 2.312 145 I HA 0.464 4.632 4.170 -0.003 0.000 0.290 145 I C -0.321 175.488 176.117 -0.512 0.000 1.008 145 I CA -0.043 61.036 61.300 -0.370 0.000 1.226 145 I CB 0.994 38.826 38.000 -0.279 0.000 1.371 145 I HN 0.509 nan 8.210 nan 0.000 0.468 146 F N 4.323 123.963 119.950 -0.515 0.000 2.411 146 F HA 0.263 4.788 4.527 -0.003 0.000 0.350 146 F C 0.571 176.170 175.800 -0.334 0.000 1.114 146 F CA -0.569 57.114 58.000 -0.528 0.000 1.135 146 F CB 0.864 39.318 39.000 -0.911 0.000 1.120 146 F HN 0.402 nan 8.300 nan 0.000 0.495 147 D N 3.017 123.357 120.400 -0.101 0.000 2.443 147 D HA 0.184 4.822 4.640 -0.003 0.000 0.221 147 D C -0.029 176.264 176.300 -0.012 0.000 1.097 147 D CA -0.368 53.586 54.000 -0.077 0.000 0.865 147 D CB 0.640 41.374 40.800 -0.109 0.000 1.034 147 D HN 0.533 nan 8.370 nan 0.000 0.511 148 T N 0.789 115.357 114.554 0.023 0.000 2.813 148 T HA 0.536 4.884 4.350 -0.003 0.000 0.297 148 T C 0.761 175.496 174.700 0.058 0.000 1.036 148 T CA -0.890 61.251 62.100 0.069 0.000 1.044 148 T CB 1.259 70.195 68.868 0.113 0.000 0.993 148 T HN 0.395 nan 8.240 nan 0.000 0.535 149 A N 2.184 125.056 122.820 0.085 0.000 2.406 149 A HA 0.474 4.792 4.320 -0.003 0.000 0.243 149 A C -1.369 176.247 177.584 0.053 0.000 1.082 149 A CA -1.372 50.710 52.037 0.075 0.000 0.786 149 A CB -0.389 18.673 19.000 0.103 0.000 1.029 149 A HN 0.749 nan 8.150 nan 0.000 0.495 150 P HA 0.130 nan 4.420 nan 0.000 0.251 150 P C -0.011 177.297 177.300 0.012 0.000 1.223 150 P CA 0.855 63.967 63.100 0.020 0.000 0.796 150 P CB 0.228 31.936 31.700 0.013 0.000 1.068 151 T N -4.860 109.702 114.554 0.014 0.000 2.883 151 T HA 0.653 5.001 4.350 -0.003 0.000 0.301 151 T C 0.328 175.010 174.700 -0.030 0.000 1.158 151 T CA -0.199 61.896 62.100 -0.009 0.000 1.007 151 T CB 1.944 70.809 68.868 -0.006 0.000 1.186 151 T HN 0.218 nan 8.240 nan 0.000 0.499 152 G N 1.228 109.971 108.800 -0.096 0.000 2.512 152 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.254 152 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.254 152 G C -0.609 174.141 174.900 -0.250 0.000 1.199 152 G CA -0.312 44.648 45.100 -0.235 0.000 0.941 152 G HN 1.203 nan 8.290 nan 0.000 0.569 153 H N 2.143 121.243 119.070 0.049 0.000 3.004 153 H HA 0.330 4.884 4.556 -0.003 0.000 0.267 153 H C 1.881 177.243 175.328 0.056 0.000 1.165 153 H CA 0.758 56.832 56.048 0.042 0.000 1.450 153 H CB 0.243 30.045 29.762 0.067 0.000 1.488 153 H HN 0.775 nan 8.280 nan 0.000 0.478 154 T N -0.004 114.608 114.554 0.098 0.000 3.098 154 T HA -0.059 4.289 4.350 -0.003 0.000 0.266 154 T C 1.187 175.948 174.700 0.102 0.000 1.145 154 T CA 0.382 62.538 62.100 0.094 0.000 1.092 154 T CB 0.020 68.932 68.868 0.072 0.000 0.908 154 T HN 0.145 nan 8.240 nan 0.000 0.526 155 L N 0.339 121.610 121.223 0.079 0.000 3.014 155 L HA 0.456 4.794 4.340 -0.003 0.000 0.263 155 L C 1.815 178.748 176.870 0.105 0.000 1.207 155 L CA -0.207 54.650 54.840 0.028 0.000 1.017 155 L CB 0.147 42.137 42.059 -0.116 0.000 1.360 155 L HN 0.071 nan 8.230 nan 0.000 0.560 156 R N -0.758 119.845 120.500 0.172 0.000 2.117 156 R HA -0.223 4.115 4.340 -0.003 0.000 0.243 156 R C 1.928 178.298 176.300 0.116 0.000 1.143 156 R CA 1.776 58.014 56.100 0.231 0.000 0.968 156 R CB -1.027 29.532 30.300 0.433 0.000 0.863 156 R HN 0.196 nan 8.270 nan 0.000 0.444 157 F N 1.124 120.897 119.950 -0.295 0.000 2.102 157 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 157 F C 1.783 177.428 175.800 -0.258 0.000 1.105 157 F CA 1.414 59.062 58.000 -0.586 0.000 1.239 157 F CB -0.060 38.509 39.000 -0.718 0.000 0.991 157 F HN -0.113 nan 8.300 nan 0.000 0.474 158 L N -0.112 120.956 121.223 -0.258 0.000 2.362 158 L HA -0.184 4.154 4.340 -0.003 0.000 0.219 158 L C 1.471 178.171 176.870 -0.284 0.000 1.134 158 L CA 1.071 55.612 54.840 -0.498 0.000 0.807 158 L CB -0.655 41.056 42.059 -0.579 0.000 0.927 158 L HN 0.165 nan 8.230 nan 0.000 0.447 159 N N -0.288 118.310 118.700 -0.169 0.000 2.336 159 N HA -0.094 4.644 4.740 -0.003 0.000 0.189 159 N C 1.556 176.961 175.510 -0.175 0.000 1.113 159 N CA 0.020 52.901 53.050 -0.282 0.000 0.858 159 N CB 0.068 38.448 38.487 -0.177 0.000 0.970 159 N HN 0.336 nan 8.380 nan 0.000 0.471 160 F N 0.368 120.235 119.950 -0.138 0.000 2.234 160 F HA 0.268 4.793 4.527 -0.003 0.000 0.299 160 F C -1.160 174.575 175.800 -0.108 0.000 1.087 160 F CA 0.196 58.142 58.000 -0.091 0.000 1.340 160 F CB -1.619 37.328 39.000 -0.089 0.000 1.031 160 F HN -0.029 nan 8.300 nan 0.000 0.500 161 P HA -0.092 nan 4.420 nan 0.000 0.216 161 P C 1.682 178.807 177.300 -0.292 0.000 1.153 161 P CA 2.350 65.098 63.100 -0.588 0.000 0.848 161 P CB -0.232 31.077 31.700 -0.652 0.000 0.787 162 T N -0.288 114.092 114.554 -0.291 0.000 2.635 162 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 162 T C 1.859 176.467 174.700 -0.154 0.000 1.040 162 T CA 1.596 63.559 62.100 -0.227 0.000 1.156 162 T CB -1.186 67.509 68.868 -0.288 0.000 0.863 162 T HN -0.125 nan 8.240 nan 0.000 0.430 163 V N 1.566 121.410 119.914 -0.117 0.000 2.332 163 V HA -0.147 3.971 4.120 -0.003 0.000 0.248 163 V C 2.521 178.582 176.094 -0.056 0.000 1.055 163 V CA 1.510 63.769 62.300 -0.069 0.000 1.038 163 V CB -0.766 31.043 31.823 -0.023 0.000 0.651 163 V HN 0.439 nan 8.190 nan 0.000 0.450 164 L N -0.232 120.972 121.223 -0.031 0.000 2.017 164 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 164 L C 2.618 179.448 176.870 -0.066 0.000 1.073 164 L CA 2.208 57.032 54.840 -0.027 0.000 0.745 164 L CB -0.685 41.387 42.059 0.022 0.000 0.894 164 L HN 0.415 nan 8.230 nan 0.000 0.432 165 E N 0.494 120.640 120.200 -0.090 0.000 2.160 165 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 165 E C 2.126 178.673 176.600 -0.087 0.000 0.991 165 E CA 1.165 57.508 56.400 -0.094 0.000 0.810 165 E CB 0.180 29.814 29.700 -0.109 0.000 0.742 165 E HN 0.386 nan 8.360 nan 0.000 0.466 166 K N 0.014 120.360 120.400 -0.090 0.000 2.002 166 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 166 K C 2.243 178.788 176.600 -0.092 0.000 1.048 166 K CA 1.082 57.316 56.287 -0.088 0.000 0.930 166 K CB -0.223 32.223 32.500 -0.090 0.000 0.714 166 K HN 0.121 nan 8.250 nan 0.000 0.438 167 A N 1.587 124.351 122.820 -0.093 0.000 1.948 167 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 167 A C 2.083 179.604 177.584 -0.105 0.000 1.177 167 A CA 1.419 53.395 52.037 -0.102 0.000 0.636 167 A CB -0.698 18.249 19.000 -0.089 0.000 0.815 167 A HN 0.203 nan 8.150 nan 0.000 0.449 168 L N -1.131 120.036 121.223 -0.094 0.000 2.291 168 L HA -0.069 4.269 4.340 -0.003 0.000 0.214 168 L C 2.666 179.484 176.870 -0.088 0.000 1.120 168 L CA 0.813 55.594 54.840 -0.098 0.000 0.799 168 L CB -0.598 41.405 42.059 -0.094 0.000 0.925 168 L HN 0.524 nan 8.230 nan 0.000 0.446 169 G N -0.683 108.071 108.800 -0.078 0.000 2.430 169 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.216 169 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.216 169 G C 1.747 176.605 174.900 -0.070 0.000 1.146 169 G CA 0.095 45.159 45.100 -0.061 0.000 0.793 169 G HN 0.030 nan 8.290 nan 0.000 0.537 170 K N 0.197 120.538 120.400 -0.097 0.000 2.228 170 K HA 0.222 4.539 4.320 -0.003 0.000 0.202 170 K C 2.345 178.852 176.600 -0.155 0.000 1.051 170 K CA 0.360 56.574 56.287 -0.121 0.000 0.960 170 K CB -0.222 32.191 32.500 -0.145 0.000 0.743 170 K HN 0.342 nan 8.250 nan 0.000 0.458 171 L N -0.794 120.335 121.223 -0.157 0.000 2.341 171 L HA 0.025 4.362 4.340 -0.003 0.000 0.214 171 L C 2.258 179.058 176.870 -0.115 0.000 1.115 171 L CA 0.735 55.458 54.840 -0.196 0.000 0.820 171 L CB -0.399 41.553 42.059 -0.179 0.000 0.944 171 L HN 0.177 nan 8.230 nan 0.000 0.452 172 G N 0.037 108.809 108.800 -0.048 0.000 2.422 172 G HA2 -0.200 3.757 3.960 -0.003 0.000 0.218 172 G HA3 -0.200 3.757 3.960 -0.003 0.000 0.218 172 G C 1.524 176.489 174.900 0.109 0.000 1.146 172 G CA 0.732 45.882 45.100 0.083 0.000 0.769 172 G HN 0.473 nan 8.290 nan 0.000 0.547 173 G N -0.125 108.685 108.800 0.016 0.000 2.650 173 G HA2 0.207 4.165 3.960 -0.003 0.000 0.214 173 G HA3 0.207 4.165 3.960 -0.003 0.000 0.214 173 G C 0.690 175.585 174.900 -0.007 0.000 1.136 173 G CA -0.349 44.754 45.100 0.006 0.000 0.789 173 G HN 0.360 nan 8.290 nan 0.000 0.536 174 L N 2.176 123.364 121.223 -0.058 0.000 2.380 174 L HA 0.246 4.584 4.340 -0.003 0.000 0.273 174 L C 1.396 178.312 176.870 0.075 0.000 1.138 174 L CA -0.574 54.216 54.840 -0.084 0.000 0.832 174 L CB 1.248 43.038 42.059 -0.448 0.000 1.124 174 L HN 0.253 nan 8.230 nan 0.000 0.454 175 S N 2.006 117.806 115.700 0.165 0.000 2.587 175 S HA 0.070 4.537 4.470 -0.003 0.000 0.252 175 S C 0.800 175.545 174.600 0.241 0.000 1.282 175 S CA -0.202 58.106 58.200 0.179 0.000 0.977 175 S CB 0.849 64.142 63.200 0.155 0.000 1.015 175 S HN 0.654 nan 8.310 nan 0.000 0.557 176 S N 0.310 116.114 115.700 0.173 0.000 2.459 176 S HA 0.083 4.551 4.470 -0.003 0.000 0.231 176 S C 1.389 176.078 174.600 0.150 0.000 1.353 176 S CA 0.989 59.279 58.200 0.150 0.000 0.988 176 S CB -0.716 62.535 63.200 0.087 0.000 0.860 176 S HN 1.325 nan 8.310 nan 0.000 0.494 177 R N -1.604 118.919 120.500 0.038 0.000 4.052 177 R HA -0.239 4.099 4.340 -0.003 0.000 0.436 177 R C 0.745 176.916 176.300 -0.215 0.000 0.976 177 R CA 2.427 58.468 56.100 -0.099 0.000 1.625 177 R CB -2.499 27.698 30.300 -0.171 0.000 2.267 177 R HN 0.474 nan 8.270 nan 0.000 0.525 178 F N 1.310 121.268 119.950 0.014 0.000 2.727 178 F HA 0.387 4.912 4.527 -0.003 0.000 0.302 178 F C 2.549 178.349 175.800 0.001 0.000 1.097 178 F CA 0.314 58.318 58.000 0.007 0.000 1.330 178 F CB 0.569 39.573 39.000 0.006 0.000 1.084 178 F HN 0.305 nan 8.300 nan 0.000 0.578 179 G N 1.851 110.730 108.800 0.132 0.000 2.556 179 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.220 179 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.220 179 G C -0.576 174.356 174.900 0.053 0.000 1.156 179 G CA 0.962 46.108 45.100 0.077 0.000 0.766 179 G HN 0.223 nan 8.290 nan 0.000 0.583 180 P HA -0.190 nan 4.420 nan 0.000 0.214 180 P C 2.211 179.536 177.300 0.040 0.000 1.169 180 P CA 2.152 65.267 63.100 0.024 0.000 0.908 180 P CB -0.251 31.450 31.700 0.003 0.000 0.791 181 M N -2.669 116.976 119.600 0.075 0.000 2.288 181 M HA -0.017 4.461 4.480 -0.003 0.000 0.266 181 M C 1.920 178.249 176.300 0.048 0.000 1.072 181 M CA 1.830 57.175 55.300 0.074 0.000 1.132 181 M CB -0.930 31.745 32.600 0.125 0.000 1.386 181 M HN -0.209 nan 8.290 nan 0.000 0.432 182 I N 1.388 121.990 120.570 0.054 0.000 2.179 182 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 182 I C 2.167 178.279 176.117 -0.008 0.000 1.088 182 I CA 1.393 62.696 61.300 0.004 0.000 1.357 182 I CB -0.888 37.108 38.000 -0.007 0.000 1.051 182 I HN 0.511 nan 8.210 nan 0.000 0.409 183 N N 0.240 118.943 118.700 0.005 0.000 2.309 183 N HA -0.189 4.549 4.740 -0.003 0.000 0.182 183 N C 1.894 177.404 175.510 0.001 0.000 1.018 183 N CA 0.917 53.967 53.050 0.000 0.000 0.876 183 N CB -0.028 38.463 38.487 0.007 0.000 0.972 183 N HN 0.373 nan 8.380 nan 0.000 0.434 184 Q N 0.854 120.658 119.800 0.007 0.000 2.123 184 Q HA 0.071 4.409 4.340 -0.003 0.000 0.199 184 Q C 1.991 177.991 176.000 -0.001 0.000 0.966 184 Q CA 0.866 56.673 55.803 0.006 0.000 0.845 184 Q CB -0.049 28.696 28.738 0.012 0.000 0.907 184 Q HN 0.404 nan 8.270 nan 0.000 0.439 185 M N -1.144 118.454 119.600 -0.005 0.000 2.132 185 M HA -0.095 4.383 4.480 -0.003 0.000 0.263 185 M C 2.038 178.329 176.300 -0.014 0.000 1.065 185 M CA 1.506 56.798 55.300 -0.013 0.000 1.122 185 M CB -0.555 32.032 32.600 -0.022 0.000 1.365 185 M HN 0.253 nan 8.290 nan 0.000 0.411 186 G N -0.001 108.789 108.800 -0.017 0.000 2.450 186 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 186 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 186 G C 1.625 176.521 174.900 -0.007 0.000 1.130 186 G CA 1.425 46.514 45.100 -0.018 0.000 0.760 186 G HN 0.575 nan 8.290 nan 0.000 0.557 187 S N 0.795 116.493 115.700 -0.003 0.000 2.395 187 S HA -0.033 4.435 4.470 -0.003 0.000 0.225 187 S C 2.388 176.990 174.600 0.004 0.000 1.027 187 S CA 0.898 59.099 58.200 0.002 0.000 0.965 187 S CB -0.382 62.820 63.200 0.003 0.000 0.812 187 S HN 0.683 nan 8.310 nan 0.000 0.482 188 I N -1.440 119.130 120.570 -0.000 0.000 2.830 188 I HA 0.032 4.200 4.170 -0.003 0.000 0.263 188 I C 2.046 178.163 176.117 -0.000 0.000 1.230 188 I CA 1.086 62.385 61.300 -0.002 0.000 1.480 188 I CB -0.231 37.761 38.000 -0.013 0.000 1.095 188 I HN 0.255 nan 8.210 nan 0.000 0.455 189 M N 0.711 120.314 119.600 0.004 0.000 2.556 189 M HA 0.417 4.895 4.480 -0.003 0.000 0.259 189 M C 1.074 177.389 176.300 0.024 0.000 1.175 189 M CA 0.977 56.286 55.300 0.016 0.000 1.202 189 M CB 0.326 32.937 32.600 0.018 0.000 1.298 189 M HN 0.439 nan 8.290 nan 0.000 0.492 197 D N 0.454 120.858 120.400 0.008 0.000 4.199 197 D HA -0.207 4.431 4.640 -0.003 0.000 0.291 197 D C -0.188 176.125 176.300 0.023 0.000 2.213 197 D CA 1.007 55.016 54.000 0.015 0.000 1.174 197 D CB -0.446 40.366 40.800 0.020 0.000 1.012 197 D HN 0.675 nan 8.370 nan 0.000 1.213 198 L N -3.179 118.070 121.223 0.043 0.000 1.437 198 L HA -0.288 4.050 4.340 -0.003 0.000 0.353 198 L C 1.097 178.030 176.870 0.106 0.000 1.016 198 L CA 0.407 55.294 54.840 0.078 0.000 1.221 198 L CB -1.246 40.858 42.059 0.074 0.000 0.476 198 L HN 0.626 nan 8.230 nan 0.000 0.219 199 F N 0.291 120.246 119.950 0.008 0.000 2.512 199 F HA 0.185 4.710 4.527 -0.003 0.000 0.296 199 F C 1.857 177.658 175.800 0.001 0.000 1.110 199 F CA 1.408 59.411 58.000 0.005 0.000 1.446 199 F CB 0.132 39.134 39.000 0.003 0.000 1.092 199 F HN 0.496 nan 8.300 nan 0.000 0.554 200 G N 1.218 110.098 108.800 0.133 0.000 2.440 200 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.218 200 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.218 200 G C 1.650 176.522 174.900 -0.047 0.000 1.154 200 G CA 1.097 46.233 45.100 0.059 0.000 0.767 200 G HN 0.527 nan 8.290 nan 0.000 0.552 201 K N -0.403 119.961 120.400 -0.060 0.000 2.280 201 K HA 0.035 4.353 4.320 -0.003 0.000 0.202 201 K C 2.233 178.747 176.600 -0.144 0.000 1.047 201 K CA 1.586 57.827 56.287 -0.076 0.000 0.942 201 K CB -0.259 32.212 32.500 -0.049 0.000 0.739 201 K HN 0.335 nan 8.250 nan 0.000 0.457 202 M N 1.363 120.799 119.600 -0.273 0.000 2.319 202 M HA -0.014 4.463 4.480 -0.003 0.000 0.265 202 M C 1.573 177.663 176.300 -0.351 0.000 1.068 202 M CA 1.581 56.636 55.300 -0.408 0.000 1.118 202 M CB 0.211 32.318 32.600 -0.823 0.000 1.395 202 M HN 0.233 nan 8.290 nan 0.000 0.435 203 E N -0.931 119.106 120.200 -0.271 0.000 2.472 203 E HA 0.074 4.421 4.350 -0.003 0.000 0.196 203 E C 1.512 178.072 176.600 -0.066 0.000 1.033 203 E CA 0.756 57.083 56.400 -0.122 0.000 0.886 203 E CB 0.020 29.716 29.700 -0.006 0.000 0.944 203 E HN 0.610 nan 8.360 nan 0.000 0.492 204 S N -0.840 114.817 115.700 -0.072 0.000 2.486 204 S HA 0.031 4.499 4.470 -0.003 0.000 0.220 204 S C 1.843 176.416 174.600 -0.044 0.000 1.011 204 S CA 0.066 58.241 58.200 -0.042 0.000 0.921 204 S CB -0.182 63.000 63.200 -0.029 0.000 0.785 204 S HN 0.204 nan 8.310 nan 0.000 0.517 205 M N 1.406 120.969 119.600 -0.062 0.000 2.132 205 M HA 0.076 4.554 4.480 -0.003 0.000 0.263 205 M C 2.519 178.785 176.300 -0.057 0.000 1.065 205 M CA 1.161 56.428 55.300 -0.054 0.000 1.122 205 M CB -0.480 32.081 32.600 -0.065 0.000 1.365 205 M HN 0.208 nan 8.290 nan 0.000 0.411 206 R N 0.561 121.020 120.500 -0.069 0.000 2.139 206 R HA -0.144 4.194 4.340 -0.003 0.000 0.243 206 R C 2.269 178.536 176.300 -0.056 0.000 1.145 206 R CA 1.594 57.656 56.100 -0.065 0.000 0.976 206 R CB -0.506 29.759 30.300 -0.059 0.000 0.866 206 R HN 0.431 nan 8.270 nan 0.000 0.449 207 A N 0.859 123.653 122.820 -0.044 0.000 1.970 207 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 207 A C 1.925 179.485 177.584 -0.039 0.000 1.170 207 A CA 0.838 52.853 52.037 -0.036 0.000 0.645 207 A CB -0.428 18.558 19.000 -0.022 0.000 0.816 207 A HN 0.285 nan 8.150 nan 0.000 0.447 208 N N 0.562 119.241 118.700 -0.036 0.000 2.106 208 N HA -0.119 4.619 4.740 -0.003 0.000 0.188 208 N C 1.761 177.235 175.510 -0.060 0.000 1.029 208 N CA 1.638 54.670 53.050 -0.030 0.000 0.848 208 N CB -0.211 38.270 38.487 -0.011 0.000 1.007 208 N HN 0.504 nan 8.380 nan 0.000 0.423 209 I N 0.507 121.033 120.570 -0.073 0.000 2.127 209 I HA -0.270 3.898 4.170 -0.003 0.000 0.241 209 I C 2.601 178.620 176.117 -0.164 0.000 1.075 209 I CA 1.110 62.332 61.300 -0.130 0.000 1.334 209 I CB -0.572 37.355 38.000 -0.122 0.000 1.040 209 I HN 0.170 nan 8.210 nan 0.000 0.405 210 S N 0.210 115.839 115.700 -0.117 0.000 2.402 210 S HA -0.238 4.230 4.470 -0.003 0.000 0.233 210 S C 1.993 176.525 174.600 -0.113 0.000 1.030 210 S CA 1.552 59.687 58.200 -0.108 0.000 1.003 210 S CB -0.245 62.913 63.200 -0.070 0.000 0.813 210 S HN 0.331 nan 8.310 nan 0.000 0.477 211 E N 0.618 120.757 120.200 -0.102 0.000 2.031 211 E HA -0.070 4.278 4.350 -0.003 0.000 0.193 211 E C 2.290 178.790 176.600 -0.168 0.000 0.994 211 E CA 1.289 57.635 56.400 -0.090 0.000 0.800 211 E CB -0.825 28.846 29.700 -0.048 0.000 0.752 211 E HN 0.437 nan 8.360 nan 0.000 0.447 212 V N 2.369 122.122 119.914 -0.269 0.000 2.255 212 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 212 V C 2.186 177.889 176.094 -0.652 0.000 1.051 212 V CA 1.948 63.916 62.300 -0.555 0.000 1.018 212 V CB -0.679 30.762 31.823 -0.636 0.000 0.641 212 V HN 0.207 nan 8.190 nan 0.000 0.445 213 N N 0.202 118.645 118.700 -0.429 0.000 2.061 213 N HA -0.201 4.537 4.740 -0.003 0.000 0.193 213 N C 1.816 177.251 175.510 -0.126 0.000 1.030 213 N CA 1.687 54.585 53.050 -0.253 0.000 0.856 213 N CB -0.352 38.020 38.487 -0.191 0.000 1.023 213 N HN 0.507 nan 8.380 nan 0.000 0.424 214 K N 0.642 120.978 120.400 -0.106 0.000 2.034 214 K HA -0.197 4.121 4.320 -0.003 0.000 0.214 214 K C 2.153 178.766 176.600 0.022 0.000 1.051 214 K CA 1.618 57.886 56.287 -0.031 0.000 0.931 214 K CB -0.190 32.297 32.500 -0.022 0.000 0.715 214 K HN 0.371 nan 8.250 nan 0.000 0.446 215 Q N -0.357 119.444 119.800 0.003 0.000 2.020 215 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 215 Q C 2.148 178.304 176.000 0.259 0.000 0.982 215 Q CA 1.416 57.307 55.803 0.146 0.000 0.838 215 Q CB -0.197 28.663 28.738 0.204 0.000 0.899 215 Q HN 0.216 nan 8.270 nan 0.000 0.423 216 F N 1.296 121.251 119.950 0.009 0.000 2.120 216 F HA -0.180 4.345 4.527 -0.003 0.000 0.300 216 F C 1.825 177.640 175.800 0.026 0.000 1.095 216 F CA 1.317 59.309 58.000 -0.013 0.000 1.249 216 F CB -0.334 38.575 39.000 -0.151 0.000 0.995 216 F HN 0.010 nan 8.300 nan 0.000 0.480 217 K N -0.500 120.020 120.400 0.200 0.000 2.444 217 K HA -0.022 4.296 4.320 -0.003 0.000 0.193 217 K C 0.384 177.049 176.600 0.109 0.000 1.024 217 K CA -0.029 56.327 56.287 0.115 0.000 1.077 217 K CB -0.132 32.403 32.500 0.059 0.000 0.833 217 K HN -0.039 nan 8.250 nan 0.000 0.517 218 N N 1.436 120.223 118.700 0.145 0.000 2.589 218 N HA 0.124 4.862 4.740 -0.003 0.000 0.232 218 N C -2.321 173.275 175.510 0.143 0.000 1.015 218 N CA -2.420 50.706 53.050 0.126 0.000 0.931 218 N CB 1.363 39.924 38.487 0.124 0.000 1.150 218 N HN -0.208 nan 8.380 nan 0.000 0.512 219 P HA -0.128 nan 4.420 nan 0.000 0.219 219 P C 0.349 177.720 177.300 0.119 0.000 1.144 219 P CA 1.134 64.304 63.100 0.117 0.000 0.806 219 P CB 0.410 32.152 31.700 0.070 0.000 0.771 220 D N -1.705 118.756 120.400 0.101 0.000 2.234 220 D HA 0.006 4.644 4.640 -0.003 0.000 0.205 220 D C 1.841 178.206 176.300 0.108 0.000 0.962 220 D CA 0.917 54.968 54.000 0.085 0.000 0.855 220 D CB -0.003 40.834 40.800 0.063 0.000 0.951 220 D HN 0.252 nan 8.370 nan 0.000 0.500 221 L N -0.755 120.563 121.223 0.158 0.000 2.445 221 L HA 0.118 4.456 4.340 -0.003 0.000 0.207 221 L C 1.024 178.079 176.870 0.307 0.000 1.053 221 L CA 0.385 55.348 54.840 0.204 0.000 0.841 221 L CB 0.440 42.653 42.059 0.257 0.000 1.074 221 L HN -0.086 nan 8.230 nan 0.000 0.479 222 T N -1.676 113.093 114.554 0.357 0.000 2.928 222 T HA 0.467 4.815 4.350 -0.003 0.000 0.296 222 T C -0.683 174.206 174.700 0.315 0.000 1.000 222 T CA -0.380 61.977 62.100 0.429 0.000 0.989 222 T CB 2.247 71.508 68.868 0.656 0.000 1.005 222 T HN -0.023 nan 8.240 nan 0.000 0.442 223 T N 3.167 117.892 114.554 0.285 0.000 2.888 223 T HA 0.771 5.119 4.350 -0.003 0.000 0.288 223 T C -1.761 173.096 174.700 0.263 0.000 1.063 223 T CA -0.768 61.469 62.100 0.227 0.000 1.010 223 T CB 1.365 70.320 68.868 0.146 0.000 1.214 223 T HN 0.599 nan 8.240 nan 0.000 0.533 224 F N 1.890 121.861 119.950 0.035 0.000 2.551 224 F HA 0.721 5.246 4.527 -0.003 0.000 0.316 224 F C -0.958 174.826 175.800 -0.027 0.000 1.089 224 F CA -0.748 57.276 58.000 0.041 0.000 0.915 224 F CB 1.862 40.857 39.000 -0.008 0.000 1.186 224 F HN 0.390 nan 8.300 nan 0.000 0.456 225 V N 5.833 125.593 119.914 -0.256 0.000 2.483 225 V HA 0.498 4.616 4.120 -0.003 0.000 0.297 225 V C -1.192 174.853 176.094 -0.081 0.000 1.027 225 V CA -0.566 61.678 62.300 -0.094 0.000 0.855 225 V CB 0.742 32.481 31.823 -0.140 0.000 0.995 225 V HN 0.946 nan 8.190 nan 0.000 0.424 226 C N 6.370 125.764 119.300 0.157 0.000 2.452 226 C HA 0.735 5.193 4.460 -0.003 0.000 0.379 226 C C 0.384 175.398 174.990 0.039 0.000 1.275 226 C CA -0.477 58.636 59.018 0.159 0.000 2.056 226 C CB 0.396 28.209 27.740 0.122 0.000 2.506 226 C HN 1.043 nan 8.230 nan 0.000 0.560 227 V N 3.719 123.646 119.914 0.021 0.000 2.680 227 V HA 0.949 5.067 4.120 -0.003 0.000 0.309 227 V C -0.213 175.881 176.094 -0.001 0.000 1.052 227 V CA -0.277 62.025 62.300 0.003 0.000 0.908 227 V CB 1.061 32.880 31.823 -0.006 0.000 1.001 227 V HN 1.311 nan 8.190 nan 0.000 0.431 228 C N 5.072 124.371 119.300 -0.003 0.000 3.293 228 C HA 0.843 5.301 4.460 -0.003 0.000 0.362 228 C C -0.529 174.461 174.990 0.000 0.000 1.539 228 C CA -0.505 58.508 59.018 -0.009 0.000 1.201 228 C CB 0.947 28.673 27.740 -0.023 0.000 1.770 228 C HN 1.396 nan 8.230 nan 0.000 0.440 229 I N -1.181 119.386 120.570 -0.005 0.000 2.957 229 I HA 0.653 4.821 4.170 -0.003 0.000 0.310 229 I C 0.001 176.119 176.117 0.002 0.000 1.063 229 I CA -0.229 61.074 61.300 0.005 0.000 1.033 229 I CB 2.072 40.074 38.000 0.004 0.000 1.230 229 I HN 0.671 nan 8.210 nan 0.000 0.447 230 S N 2.127 117.844 115.700 0.028 0.000 3.983 230 S HA 0.265 4.733 4.470 -0.003 0.000 0.194 230 S C -0.225 174.387 174.600 0.021 0.000 1.464 230 S CA -0.261 57.974 58.200 0.058 0.000 1.021 230 S CB -1.073 62.195 63.200 0.114 0.000 1.424 230 S HN 0.665 nan 8.310 nan 0.000 0.473 231 E N 0.221 120.351 120.200 -0.117 0.000 2.393 231 E HA 0.300 4.648 4.350 -0.003 0.000 0.265 231 E C 0.010 176.300 176.600 -0.517 0.000 0.941 231 E CA -0.835 55.409 56.400 -0.261 0.000 0.801 231 E CB 0.659 30.307 29.700 -0.087 0.000 1.313 231 E HN 0.332 nan 8.360 nan 0.000 0.435 232 F N 1.077 120.575 119.950 -0.754 0.000 2.051 232 F HA -0.115 4.410 4.527 -0.003 0.000 0.296 232 F C 1.897 177.566 175.800 -0.219 0.000 1.122 232 F CA 1.470 59.103 58.000 -0.610 0.000 1.201 232 F CB -0.026 38.774 39.000 -0.334 0.000 0.978 232 F HN 0.391 nan 8.300 nan 0.000 0.472 233 L N -0.788 120.465 121.223 0.049 0.000 2.079 233 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 233 L C 2.605 179.462 176.870 -0.020 0.000 1.081 233 L CA 1.820 56.694 54.840 0.057 0.000 0.752 233 L CB -0.568 41.556 42.059 0.108 0.000 0.896 233 L HN 0.288 nan 8.230 nan 0.000 0.433 234 S N -0.705 114.954 115.700 -0.070 0.000 2.428 234 S HA -0.067 4.401 4.470 -0.003 0.000 0.230 234 S C 1.887 176.428 174.600 -0.099 0.000 1.014 234 S CA 0.498 58.657 58.200 -0.068 0.000 0.957 234 S CB -0.014 63.153 63.200 -0.055 0.000 0.784 234 S HN 0.357 nan 8.310 nan 0.000 0.499 235 L N -0.045 121.082 121.223 -0.160 0.000 2.027 235 L HA -0.064 4.274 4.340 -0.003 0.000 0.206 235 L C 2.324 179.115 176.870 -0.132 0.000 1.074 235 L CA 1.742 56.497 54.840 -0.141 0.000 0.745 235 L CB -0.798 41.147 42.059 -0.191 0.000 0.898 235 L HN 0.442 nan 8.230 nan 0.000 0.433 236 Y N 1.441 121.539 120.300 -0.336 0.000 2.070 236 Y HA -0.282 4.266 4.550 -0.003 0.000 0.280 236 Y C 2.626 178.432 175.900 -0.157 0.000 1.148 236 Y CA 1.697 59.627 58.100 -0.284 0.000 1.125 236 Y CB -0.286 37.958 38.460 -0.360 0.000 0.975 236 Y HN 0.116 nan 8.280 nan 0.000 0.492 237 E N -0.612 119.421 120.200 -0.278 0.000 2.209 237 E HA -0.170 4.178 4.350 -0.003 0.000 0.196 237 E C 2.148 178.597 176.600 -0.251 0.000 0.993 237 E CA 1.593 57.801 56.400 -0.319 0.000 0.819 237 E CB -0.376 29.247 29.700 -0.129 0.000 0.745 237 E HN 0.522 nan 8.360 nan 0.000 0.477 238 T N 0.752 115.196 114.554 -0.183 0.000 2.896 238 T HA -0.065 4.283 4.350 -0.003 0.000 0.263 238 T C 1.687 176.291 174.700 -0.161 0.000 1.050 238 T CA 0.734 62.748 62.100 -0.144 0.000 1.140 238 T CB 0.056 68.862 68.868 -0.104 0.000 0.877 238 T HN 0.214 nan 8.240 nan 0.000 0.457 239 E N 0.850 120.959 120.200 -0.152 0.000 2.077 239 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 239 E C 2.498 178.994 176.600 -0.174 0.000 0.989 239 E CA 0.778 57.113 56.400 -0.107 0.000 0.800 239 E CB -0.063 29.593 29.700 -0.073 0.000 0.746 239 E HN 0.315 nan 8.360 nan 0.000 0.452 240 R N 0.148 120.476 120.500 -0.287 0.000 2.159 240 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 240 R C 2.297 178.455 176.300 -0.237 0.000 1.131 240 R CA 1.107 57.038 56.100 -0.282 0.000 0.982 240 R CB -0.144 29.918 30.300 -0.396 0.000 0.868 240 R HN 0.233 nan 8.270 nan 0.000 0.453 241 M N 0.120 119.579 119.600 -0.234 0.000 2.288 241 M HA -0.043 4.435 4.480 -0.003 0.000 0.266 241 M C 1.756 177.887 176.300 -0.282 0.000 1.072 241 M CA 1.429 56.577 55.300 -0.253 0.000 1.132 241 M CB 0.288 32.765 32.600 -0.205 0.000 1.386 241 M HN 0.087 nan 8.290 nan 0.000 0.432 242 I N -0.100 120.344 120.570 -0.211 0.000 2.500 242 I HA -0.244 3.924 4.170 -0.003 0.000 0.252 242 I C 2.115 178.153 176.117 -0.132 0.000 1.142 242 I CA 1.003 62.204 61.300 -0.165 0.000 1.451 242 I CB -0.461 37.470 38.000 -0.115 0.000 1.093 242 I HN 0.429 nan 8.210 nan 0.000 0.430 243 Q N 0.730 120.453 119.800 -0.128 0.000 2.020 243 Q HA -0.278 4.060 4.340 -0.003 0.000 0.202 243 Q C 2.068 177.968 176.000 -0.166 0.000 0.982 243 Q CA 1.835 57.573 55.803 -0.107 0.000 0.838 243 Q CB -0.186 28.497 28.738 -0.092 0.000 0.899 243 Q HN 0.349 nan 8.270 nan 0.000 0.423 244 E N 0.802 120.853 120.200 -0.248 0.000 2.171 244 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 244 E C 1.708 177.991 176.600 -0.528 0.000 0.997 244 E CA 0.936 57.098 56.400 -0.396 0.000 0.810 244 E CB -0.122 29.294 29.700 -0.473 0.000 0.738 244 E HN 0.276 nan 8.360 nan 0.000 0.467 245 L N -0.048 120.921 121.223 -0.423 0.000 2.007 245 L HA -0.150 4.188 4.340 -0.003 0.000 0.205 245 L C 2.805 179.570 176.870 -0.176 0.000 1.073 245 L CA 1.756 56.365 54.840 -0.385 0.000 0.744 245 L CB -0.945 40.864 42.059 -0.415 0.000 0.898 245 L HN 0.382 nan 8.230 nan 0.000 0.435 246 T N -3.612 110.877 114.554 -0.108 0.000 2.778 246 T HA -0.259 4.089 4.350 -0.003 0.000 0.269 246 T C 2.039 176.733 174.700 -0.010 0.000 1.050 246 T CA 1.711 63.792 62.100 -0.032 0.000 1.137 246 T CB -0.537 68.329 68.868 -0.002 0.000 0.860 246 T HN 0.312 nan 8.240 nan 0.000 0.468 247 S N 0.069 115.753 115.700 -0.026 0.000 2.368 247 S HA -0.102 4.366 4.470 -0.003 0.000 0.225 247 S C 1.694 176.395 174.600 0.168 0.000 1.030 247 S CA 0.661 58.886 58.200 0.042 0.000 0.999 247 S CB -0.683 62.526 63.200 0.015 0.000 0.844 247 S HN 0.610 nan 8.310 nan 0.000 0.459 248 Y N 1.601 121.833 120.300 -0.113 0.000 2.578 248 Y HA 0.262 4.811 4.550 -0.003 0.000 0.297 248 Y C 1.129 176.966 175.900 -0.104 0.000 1.176 248 Y CA 0.176 58.200 58.100 -0.126 0.000 1.315 248 Y CB -0.760 37.590 38.460 -0.184 0.000 1.031 248 Y HN 0.444 nan 8.280 nan 0.000 0.524 249 E N -0.907 119.335 120.200 0.069 0.000 3.070 249 E HA -0.204 4.144 4.350 -0.003 0.000 0.285 249 E C -0.575 176.039 176.600 0.024 0.000 0.972 249 E CA 0.159 56.576 56.400 0.030 0.000 0.915 249 E CB -1.690 28.022 29.700 0.019 0.000 1.466 249 E HN 0.141 nan 8.360 nan 0.000 0.432 250 I N 1.728 122.298 120.570 0.000 0.000 2.365 250 I HA 0.154 4.322 4.170 -0.003 0.000 0.291 250 I C 0.778 176.899 176.117 0.006 0.000 1.004 250 I CA -0.404 60.888 61.300 -0.014 0.000 1.311 250 I CB 0.827 38.761 38.000 -0.109 0.000 1.401 250 I HN 0.008 nan 8.210 nan 0.000 0.491 251 D N 4.180 124.619 120.400 0.065 0.000 2.372 251 D HA 0.225 4.863 4.640 -0.003 0.000 0.243 251 D C -0.343 176.018 176.300 0.103 0.000 1.121 251 D CA 0.437 54.488 54.000 0.086 0.000 0.898 251 D CB 0.859 41.738 40.800 0.131 0.000 1.202 251 D HN 0.609 nan 8.370 nan 0.000 0.428 252 T N 2.374 116.964 114.554 0.061 0.000 3.172 252 T HA 0.299 4.647 4.350 -0.003 0.000 0.320 252 T C -0.752 173.793 174.700 -0.257 0.000 1.085 252 T CA -0.642 61.471 62.100 0.022 0.000 1.052 252 T CB 0.544 69.485 68.868 0.122 0.000 1.107 252 T HN 0.646 nan 8.240 nan 0.000 0.458 253 H N 2.779 121.652 119.070 -0.327 0.000 3.109 253 H HA 0.389 4.943 4.556 -0.004 0.000 0.248 253 H C -0.862 174.404 175.328 -0.104 0.000 1.177 253 H CA -0.728 54.975 56.048 -0.576 0.000 0.977 253 H CB 0.005 29.590 29.762 -0.295 0.000 2.165 253 H HN 0.432 nan 8.280 nan 0.000 0.693 254 N N 1.497 120.161 118.700 -0.059 0.000 2.225 254 N HA 0.440 5.178 4.740 -0.003 0.000 0.298 254 N C -1.266 174.374 175.510 0.217 0.000 1.076 254 N CA -0.577 52.537 53.050 0.107 0.000 0.792 254 N CB 3.485 41.921 38.487 -0.085 0.000 1.498 254 N HN 0.317 nan 8.380 nan 0.000 0.474 255 I N 0.887 121.569 120.570 0.187 0.000 2.563 255 I HA 0.232 4.399 4.170 -0.003 0.000 0.285 255 I C -1.349 174.804 176.117 0.059 0.000 1.123 255 I CA -0.741 60.608 61.300 0.083 0.000 1.059 255 I CB 1.453 39.431 38.000 -0.037 0.000 1.229 255 I HN 0.263 nan 8.210 nan 0.000 0.442 256 V N 8.362 128.297 119.914 0.035 0.000 2.407 256 V HA 0.658 4.776 4.120 -0.003 0.000 0.278 256 V C -0.752 175.358 176.094 0.027 0.000 1.037 256 V CA -0.120 62.200 62.300 0.032 0.000 0.900 256 V CB 1.646 33.483 31.823 0.023 0.000 0.983 256 V HN 0.574 nan 8.190 nan 0.000 0.459 257 V N 5.570 125.504 119.914 0.033 0.000 2.347 257 V HA 0.679 4.797 4.120 -0.003 0.000 0.280 257 V C -0.140 175.973 176.094 0.031 0.000 1.021 257 V CA -0.538 61.781 62.300 0.032 0.000 0.847 257 V CB 0.959 32.807 31.823 0.042 0.000 0.990 257 V HN 0.931 nan 8.190 nan 0.000 0.444 258 N N 3.620 122.340 118.700 0.033 0.000 2.604 258 N HA 0.268 5.006 4.740 -0.003 0.000 0.297 258 N C 0.541 176.070 175.510 0.031 0.000 1.266 258 N CA 0.174 53.250 53.050 0.043 0.000 0.961 258 N CB 0.679 39.201 38.487 0.059 0.000 1.166 258 N HN 0.998 nan 8.380 nan 0.000 0.601 259 Q N -0.700 119.121 119.800 0.035 0.000 2.337 259 Q HA -0.235 4.103 4.340 -0.003 0.000 0.285 259 Q C -0.933 175.078 176.000 0.018 0.000 1.144 259 Q CA 0.800 56.616 55.803 0.022 0.000 0.931 259 Q CB -2.057 26.691 28.738 0.016 0.000 1.301 259 Q HN 0.360 nan 8.270 nan 0.000 0.526 260 L N -0.971 120.261 121.223 0.015 0.000 2.325 260 L HA 0.620 4.958 4.340 -0.003 0.000 0.279 260 L C 0.037 176.916 176.870 0.014 0.000 1.054 260 L CA -1.209 53.647 54.840 0.025 0.000 0.804 260 L CB 1.082 43.165 42.059 0.039 0.000 1.200 260 L HN 0.217 nan 8.230 nan 0.000 0.436 261 L N 2.373 123.613 121.223 0.029 0.000 2.265 261 L HA 0.633 4.971 4.340 -0.003 0.000 0.289 261 L C -0.997 175.904 176.870 0.052 0.000 1.033 261 L CA -0.683 54.176 54.840 0.032 0.000 0.814 261 L CB 1.280 43.358 42.059 0.033 0.000 1.203 261 L HN 0.721 nan 8.230 nan 0.000 0.423 262 L N 0.871 122.139 121.223 0.074 0.000 2.679 262 L HA 0.519 4.857 4.340 -0.003 0.000 0.238 262 L C -0.385 176.557 176.870 0.120 0.000 1.330 262 L CA -0.172 54.727 54.840 0.098 0.000 0.935 262 L CB 0.341 42.470 42.059 0.116 0.000 1.243 262 L HN 0.500 nan 8.230 nan 0.000 0.484 263 D N 1.802 122.255 120.400 0.087 0.000 2.454 263 D HA 0.380 5.018 4.640 -0.003 0.000 0.225 263 D C -1.714 174.616 176.300 0.049 0.000 1.081 263 D CA -1.855 52.188 54.000 0.072 0.000 0.864 263 D CB 2.295 43.134 40.800 0.066 0.000 1.040 263 D HN 0.069 nan 8.370 nan 0.000 0.517 264 P HA -0.118 nan 4.420 nan 0.000 0.216 264 P C -0.102 177.213 177.300 0.025 0.000 1.157 264 P CA 1.127 64.246 63.100 0.031 0.000 0.880 264 P CB 0.061 31.774 31.700 0.023 0.000 0.791 265 N N -0.827 117.886 118.700 0.023 0.000 2.816 265 N HA 0.172 4.910 4.740 -0.003 0.000 0.236 265 N C -0.622 174.900 175.510 0.021 0.000 1.076 265 N CA -0.189 52.872 53.050 0.019 0.000 0.902 265 N CB 0.814 39.310 38.487 0.014 0.000 1.149 265 N HN -0.101 nan 8.380 nan 0.000 0.506 266 T N -0.038 114.530 114.554 0.023 0.000 2.895 266 T HA 0.265 4.613 4.350 -0.003 0.000 0.283 266 T C 1.352 176.063 174.700 0.019 0.000 1.014 266 T CA -0.298 61.816 62.100 0.024 0.000 1.037 266 T CB 1.508 70.393 68.868 0.028 0.000 1.006 266 T HN 0.531 nan 8.240 nan 0.000 0.468 267 T N 0.233 114.798 114.554 0.018 0.000 3.015 267 T HA 0.118 4.466 4.350 -0.003 0.000 0.250 267 T C 1.331 176.039 174.700 0.014 0.000 1.057 267 T CA -0.056 62.052 62.100 0.015 0.000 1.066 267 T CB -0.634 68.242 68.868 0.013 0.000 0.959 267 T HN 0.645 nan 8.240 nan 0.000 0.488 268 C N 4.387 123.697 119.300 0.016 0.000 2.638 268 C HA 0.317 4.775 4.460 -0.003 0.000 0.410 268 C C -0.825 174.174 174.990 0.015 0.000 1.404 268 C CA -1.497 57.530 59.018 0.015 0.000 1.651 268 C CB 0.469 28.220 27.740 0.017 0.000 2.495 268 C HN 0.338 nan 8.230 nan 0.000 0.606 269 P HA -0.146 nan 4.420 nan 0.000 0.217 269 P C 1.399 178.707 177.300 0.014 0.000 1.150 269 P CA 1.538 64.645 63.100 0.012 0.000 0.832 269 P CB 0.001 31.706 31.700 0.010 0.000 0.787 270 Q N -0.840 118.969 119.800 0.014 0.000 1.990 270 Q HA -0.119 4.219 4.340 -0.003 0.000 0.200 270 Q C 2.422 178.434 176.000 0.020 0.000 0.980 270 Q CA 1.367 57.180 55.803 0.016 0.000 0.832 270 Q CB -1.725 27.023 28.738 0.015 0.000 0.897 270 Q HN 0.250 nan 8.270 nan 0.000 0.427 271 C N 0.985 120.298 119.300 0.021 0.000 2.403 271 C HA -0.110 4.348 4.460 -0.003 0.000 0.282 271 C C 2.841 177.847 174.990 0.027 0.000 1.297 271 C CA 0.708 59.741 59.018 0.025 0.000 1.785 271 C CB -0.992 26.763 27.740 0.025 0.000 1.963 271 C HN 0.462 nan 8.230 nan 0.000 0.507 272 M N 0.238 119.851 119.600 0.023 0.000 2.156 272 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 272 M C 2.595 178.909 176.300 0.022 0.000 1.067 272 M CA 1.854 57.167 55.300 0.021 0.000 1.131 272 M CB -0.588 32.022 32.600 0.017 0.000 1.368 272 M HN 0.450 nan 8.290 nan 0.000 0.416 273 A N 0.560 123.393 122.820 0.022 0.000 1.845 273 A HA -0.171 4.147 4.320 -0.003 0.000 0.215 273 A C 2.195 179.800 177.584 0.034 0.000 1.195 273 A CA 1.430 53.481 52.037 0.023 0.000 0.616 273 A CB -0.689 18.323 19.000 0.020 0.000 0.832 273 A HN 0.340 nan 8.150 nan 0.000 0.443 274 R N -0.777 119.745 120.500 0.037 0.000 2.122 274 R HA -0.224 4.114 4.340 -0.003 0.000 0.236 274 R C 2.450 178.784 176.300 0.056 0.000 1.129 274 R CA 2.096 58.226 56.100 0.049 0.000 0.925 274 R CB -0.694 29.631 30.300 0.042 0.000 0.850 274 R HN 0.650 nan 8.270 nan 0.000 0.431 275 R N 0.883 121.410 120.500 0.046 0.000 2.117 275 R HA -0.202 4.136 4.340 -0.003 0.000 0.243 275 R C 2.123 178.449 176.300 0.043 0.000 1.143 275 R CA 1.970 58.098 56.100 0.046 0.000 0.968 275 R CB -0.064 30.259 30.300 0.039 0.000 0.863 275 R HN -0.021 nan 8.270 nan 0.000 0.444 276 K N -0.182 120.237 120.400 0.033 0.000 1.985 276 K HA -0.091 4.227 4.320 -0.003 0.000 0.210 276 K C 2.059 178.670 176.600 0.018 0.000 1.047 276 K CA 1.730 58.027 56.287 0.018 0.000 0.932 276 K CB -0.170 32.336 32.500 0.009 0.000 0.716 276 K HN 0.047 nan 8.250 nan 0.000 0.439 277 M N 1.124 120.751 119.600 0.044 0.000 2.082 277 M HA -0.247 4.231 4.480 -0.003 0.000 0.258 277 M C 2.095 178.484 176.300 0.150 0.000 1.071 277 M CA 1.774 57.125 55.300 0.085 0.000 1.103 277 M CB -1.159 31.537 32.600 0.159 0.000 1.307 277 M HN 0.249 nan 8.290 nan 0.000 0.409 278 Q N -0.814 119.082 119.800 0.159 0.000 2.096 278 Q HA -0.282 4.056 4.340 -0.003 0.000 0.208 278 Q C 2.107 178.187 176.000 0.133 0.000 0.993 278 Q CA 1.955 57.863 55.803 0.175 0.000 0.862 278 Q CB -0.349 28.456 28.738 0.112 0.000 0.915 278 Q HN 0.478 nan 8.270 nan 0.000 0.416 279 Q N 0.781 120.622 119.800 0.069 0.000 2.291 279 Q HA -0.158 4.180 4.340 -0.003 0.000 0.205 279 Q C 1.697 177.703 176.000 0.009 0.000 0.970 279 Q CA 1.528 57.356 55.803 0.042 0.000 0.876 279 Q CB 0.051 28.805 28.738 0.027 0.000 0.935 279 Q HN 0.367 nan 8.270 nan 0.000 0.455 280 K N -1.986 118.384 120.400 -0.051 0.000 2.243 280 K HA -0.100 4.218 4.320 -0.003 0.000 0.201 280 K C 1.135 177.631 176.600 -0.173 0.000 1.051 280 K CA 1.014 57.211 56.287 -0.151 0.000 0.970 280 K CB -0.216 32.123 32.500 -0.268 0.000 0.755 280 K HN 0.116 nan 8.250 nan 0.000 0.465 281 Y N 0.888 121.216 120.300 0.047 0.000 2.314 281 Y HA 0.014 4.562 4.550 -0.004 0.000 0.294 281 Y C 2.038 177.959 175.900 0.035 0.000 1.119 281 Y CA 0.309 58.438 58.100 0.049 0.000 1.179 281 Y CB -0.250 38.250 38.460 0.067 0.000 1.025 281 Y HN 0.034 nan 8.280 nan 0.000 0.541 282 L N 0.200 121.529 121.223 0.176 0.000 2.191 282 L HA -0.112 4.226 4.340 -0.003 0.000 0.212 282 L C 2.219 179.134 176.870 0.075 0.000 1.103 282 L CA 1.799 56.707 54.840 0.114 0.000 0.769 282 L CB -0.868 41.246 42.059 0.092 0.000 0.908 282 L HN 0.132 nan 8.230 nan 0.000 0.438 283 A N -1.268 121.581 122.820 0.048 0.000 1.897 283 A HA -0.200 4.118 4.320 -0.003 0.000 0.215 283 A C 2.181 179.772 177.584 0.012 0.000 1.181 283 A CA 1.500 53.549 52.037 0.020 0.000 0.620 283 A CB -0.438 18.558 19.000 -0.006 0.000 0.821 283 A HN 0.612 nan 8.150 nan 0.000 0.443 284 Q N -0.345 119.470 119.800 0.025 0.000 2.050 284 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 284 Q C 2.083 178.067 176.000 -0.026 0.000 0.980 284 Q CA 1.582 57.390 55.803 0.008 0.000 0.840 284 Q CB -0.353 28.425 28.738 0.067 0.000 0.898 284 Q HN 0.724 nan 8.270 nan 0.000 0.424 285 I N 0.996 121.586 120.570 0.035 0.000 2.127 285 I HA -0.283 3.885 4.170 -0.003 0.000 0.241 285 I C 2.256 178.397 176.117 0.039 0.000 1.075 285 I CA 1.110 62.444 61.300 0.058 0.000 1.334 285 I CB -0.465 37.620 38.000 0.142 0.000 1.040 285 I HN 0.226 nan 8.210 nan 0.000 0.405 286 E N 0.458 120.689 120.200 0.052 0.000 2.171 286 E HA -0.265 4.083 4.350 -0.003 0.000 0.197 286 E C 2.005 178.614 176.600 0.015 0.000 0.997 286 E CA 1.201 57.633 56.400 0.053 0.000 0.810 286 E CB -0.219 29.508 29.700 0.045 0.000 0.738 286 E HN 0.478 nan 8.360 nan 0.000 0.467 287 E N 0.334 120.513 120.200 -0.036 0.000 2.060 287 E HA -0.084 4.264 4.350 -0.003 0.000 0.189 287 E C 2.178 178.694 176.600 -0.142 0.000 0.974 287 E CA 0.229 56.591 56.400 -0.064 0.000 0.808 287 E CB -0.005 29.660 29.700 -0.059 0.000 0.768 287 E HN 0.119 nan 8.360 nan 0.000 0.453 288 L N 0.297 121.336 121.223 -0.306 0.000 2.191 288 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 288 L C 0.584 177.067 176.870 -0.645 0.000 1.103 288 L CA 1.277 55.761 54.840 -0.594 0.000 0.769 288 L CB -0.337 41.111 42.059 -1.018 0.000 0.908 288 L HN 0.144 nan 8.230 nan 0.000 0.438 289 Y N -1.099 119.176 120.300 -0.042 0.000 2.638 289 Y HA 0.258 4.805 4.550 -0.004 0.000 0.367 289 Y C 1.305 177.278 175.900 0.122 0.000 1.001 289 Y CA -1.061 57.040 58.100 0.002 0.000 1.133 289 Y CB -0.404 37.893 38.460 -0.272 0.000 1.199 289 Y HN 0.061 nan 8.280 nan 0.000 0.642 290 E N 0.417 120.737 120.200 0.199 0.000 2.204 290 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 290 E C 0.528 177.230 176.600 0.169 0.000 0.989 290 E CA 1.266 57.750 56.400 0.140 0.000 0.824 290 E CB 0.190 29.936 29.700 0.078 0.000 0.756 290 E HN 0.710 nan 8.360 nan 0.000 0.477 291 D N -0.485 120.081 120.400 0.276 0.000 2.325 291 D HA -0.000 4.638 4.640 -0.003 0.000 0.225 291 D C -0.018 176.390 176.300 0.180 0.000 1.096 291 D CA -0.105 54.013 54.000 0.196 0.000 0.844 291 D CB -0.540 40.357 40.800 0.162 0.000 0.925 291 D HN 0.014 nan 8.370 nan 0.000 0.513 292 F N 0.217 120.234 119.950 0.111 0.000 2.495 292 F HA 0.296 4.821 4.527 -0.003 0.000 0.327 292 F C 0.284 176.134 175.800 0.083 0.000 1.103 292 F CA -1.399 56.680 58.000 0.132 0.000 0.949 292 F CB 1.266 40.321 39.000 0.092 0.000 1.142 292 F HN -0.239 nan 8.300 nan 0.000 0.457 293 H N 1.960 121.171 119.070 0.234 0.000 3.145 293 H HA 0.233 4.787 4.556 -0.004 0.000 0.263 293 H C -0.211 175.219 175.328 0.170 0.000 1.057 293 H CA 0.015 56.164 56.048 0.168 0.000 1.477 293 H CB 0.618 30.454 29.762 0.122 0.000 1.529 293 H HN 0.303 nan 8.280 nan 0.000 0.508 294 V N 6.048 126.100 119.914 0.229 0.000 2.348 294 V HA 0.302 4.420 4.120 -0.003 0.000 0.270 294 V C -0.383 175.789 176.094 0.131 0.000 1.037 294 V CA -0.678 61.724 62.300 0.171 0.000 0.872 294 V CB 0.697 32.611 31.823 0.152 0.000 1.002 294 V HN 0.533 nan 8.190 nan 0.000 0.464 295 V N 7.637 127.617 119.914 0.109 0.000 2.394 295 V HA 0.646 4.764 4.120 -0.003 0.000 0.282 295 V C -0.156 175.969 176.094 0.053 0.000 1.031 295 V CA -0.495 61.851 62.300 0.077 0.000 0.881 295 V CB 1.472 33.329 31.823 0.057 0.000 0.982 295 V HN 0.986 nan 8.190 nan 0.000 0.451 296 K N 5.981 126.411 120.400 0.049 0.000 2.235 296 K HA 0.718 5.036 4.320 -0.003 0.000 0.266 296 K C -0.873 175.727 176.600 -0.001 0.000 0.980 296 K CA -0.503 55.806 56.287 0.036 0.000 0.849 296 K CB 2.092 34.626 32.500 0.057 0.000 1.098 296 K HN 0.689 nan 8.250 nan 0.000 0.445 297 V N 2.580 122.467 119.914 -0.044 0.000 2.789 297 V HA 0.632 4.749 4.120 -0.003 0.000 0.311 297 V C -2.846 173.155 176.094 -0.155 0.000 1.073 297 V CA -2.535 59.676 62.300 -0.148 0.000 0.921 297 V CB 2.085 33.802 31.823 -0.176 0.000 1.009 297 V HN 0.541 nan 8.190 nan 0.000 0.426 298 P HA 0.278 nan 4.420 nan 0.000 0.277 298 P C -1.394 175.848 177.300 -0.097 0.000 1.271 298 P CA -0.368 62.575 63.100 -0.261 0.000 0.795 298 P CB 0.378 31.734 31.700 -0.573 0.000 1.101 299 Q N 0.839 120.608 119.800 -0.052 0.000 2.307 299 Q HA 0.313 4.651 4.340 -0.003 0.000 0.259 299 Q C -0.703 175.298 176.000 0.003 0.000 0.998 299 Q CA -0.665 55.136 55.803 -0.003 0.000 0.923 299 Q CB 0.174 28.914 28.738 0.004 0.000 1.196 299 Q HN 0.274 nan 8.270 nan 0.000 0.416 300 V N 3.333 123.269 119.914 0.037 0.000 2.461 300 V HA 0.269 4.387 4.120 -0.003 0.000 0.275 300 V C -1.934 174.170 176.094 0.017 0.000 1.047 300 V CA -1.440 60.885 62.300 0.041 0.000 0.955 300 V CB 0.712 32.584 31.823 0.082 0.000 0.988 300 V HN 0.806 nan 8.190 nan 0.000 0.471 301 P HA 0.047 nan 4.420 nan 0.000 0.216 301 P C 0.616 177.918 177.300 0.003 0.000 1.153 301 P CA 1.610 64.717 63.100 0.012 0.000 0.848 301 P CB 0.139 31.850 31.700 0.019 0.000 0.787 302 A N 0.009 122.831 122.820 0.004 0.000 2.293 302 A HA 0.236 4.554 4.320 -0.003 0.000 0.302 302 A C 0.114 177.680 177.584 -0.029 0.000 1.119 302 A CA -0.538 51.495 52.037 -0.008 0.000 0.823 302 A CB 0.015 19.014 19.000 -0.001 0.000 1.097 302 A HN 0.088 nan 8.150 nan 0.000 0.491 303 E N 1.251 121.427 120.200 -0.041 0.000 2.376 303 E HA 0.275 4.623 4.350 -0.003 0.000 0.266 303 E C -0.835 175.709 176.600 -0.094 0.000 1.009 303 E CA -0.291 56.067 56.400 -0.071 0.000 0.902 303 E CB 0.522 30.186 29.700 -0.061 0.000 0.972 303 E HN 0.368 nan 8.360 nan 0.000 0.439 304 V N 6.460 126.278 119.914 -0.161 0.000 2.415 304 V HA 0.206 4.324 4.120 -0.003 0.000 0.267 304 V C 0.429 176.417 176.094 -0.176 0.000 1.042 304 V CA 0.424 62.603 62.300 -0.202 0.000 1.000 304 V CB 0.141 31.718 31.823 -0.409 0.000 1.015 304 V HN 0.629 nan 8.190 nan 0.000 0.478 305 R N 3.322 123.755 120.500 -0.112 0.000 2.626 305 R HA 0.634 4.972 4.340 -0.003 0.000 0.274 305 R C -0.253 176.024 176.300 -0.037 0.000 1.031 305 R CA 0.157 56.205 56.100 -0.087 0.000 0.898 305 R CB 2.193 32.459 30.300 -0.057 0.000 1.222 305 R HN 1.027 nan 8.270 nan 0.000 0.455 306 G N 0.794 109.588 108.800 -0.010 0.000 2.712 306 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.686 306 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.686 306 G C 0.427 175.395 174.900 0.114 0.000 1.181 306 G CA -0.162 44.976 45.100 0.062 0.000 0.762 306 G HN 0.724 nan 8.290 nan 0.000 0.641 307 T N -2.145 112.541 114.554 0.220 0.000 3.155 307 T HA 0.123 4.471 4.350 -0.003 0.000 0.264 307 T C 1.359 176.181 174.700 0.205 0.000 1.160 307 T CA 1.994 64.295 62.100 0.335 0.000 1.075 307 T CB 0.121 69.213 68.868 0.374 0.000 0.921 307 T HN 0.480 nan 8.240 nan 0.000 0.533 308 E N 0.447 120.719 120.200 0.119 0.000 2.290 308 E HA 0.364 4.712 4.350 -0.003 0.000 0.199 308 E C 2.442 179.096 176.600 0.089 0.000 0.912 308 E CA 0.862 57.313 56.400 0.085 0.000 0.924 308 E CB -0.193 29.537 29.700 0.050 0.000 0.901 308 E HN 0.586 nan 8.360 nan 0.000 0.487 309 A N 1.285 124.148 122.820 0.071 0.000 1.930 309 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 309 A C 2.295 179.933 177.584 0.090 0.000 1.175 309 A CA 0.866 52.941 52.037 0.064 0.000 0.627 309 A CB -0.562 18.450 19.000 0.020 0.000 0.815 309 A HN 0.145 nan 8.150 nan 0.000 0.443 310 L N -0.832 120.434 121.223 0.073 0.000 2.027 310 L HA -0.181 4.157 4.340 -0.003 0.000 0.206 310 L C 2.617 179.600 176.870 0.188 0.000 1.074 310 L CA 1.636 56.525 54.840 0.080 0.000 0.745 310 L CB -0.431 41.628 42.059 -0.001 0.000 0.898 310 L HN 0.343 nan 8.230 nan 0.000 0.433 311 K N -0.369 120.159 120.400 0.214 0.000 2.020 311 K HA -0.186 4.132 4.320 -0.003 0.000 0.212 311 K C 2.248 178.944 176.600 0.161 0.000 1.050 311 K CA 1.919 58.334 56.287 0.213 0.000 0.929 311 K CB -0.175 32.438 32.500 0.189 0.000 0.714 311 K HN 0.153 nan 8.250 nan 0.000 0.443 312 S N 0.333 116.119 115.700 0.144 0.000 2.399 312 S HA -0.125 4.342 4.470 -0.003 0.000 0.231 312 S C 1.543 176.223 174.600 0.134 0.000 1.022 312 S CA 0.970 59.242 58.200 0.119 0.000 0.983 312 S CB -0.244 63.019 63.200 0.105 0.000 0.803 312 S HN 0.293 nan 8.310 nan 0.000 0.480 313 F N 2.778 122.743 119.950 0.025 0.000 2.163 313 F HA -0.111 4.414 4.527 -0.004 0.000 0.297 313 F C 2.548 178.353 175.800 0.008 0.000 1.094 313 F CA 1.452 59.455 58.000 0.004 0.000 1.290 313 F CB -0.564 38.424 39.000 -0.021 0.000 1.017 313 F HN 0.265 nan 8.300 nan 0.000 0.483 314 S N -0.370 115.442 115.700 0.187 0.000 2.462 314 S HA -0.263 4.205 4.470 -0.003 0.000 0.243 314 S C 1.845 176.431 174.600 -0.023 0.000 1.003 314 S CA 1.394 59.648 58.200 0.089 0.000 0.970 314 S CB -0.686 62.585 63.200 0.119 0.000 0.762 314 S HN 0.511 nan 8.310 nan 0.000 0.510 315 E N 1.823 122.005 120.200 -0.030 0.000 2.097 315 E HA -0.113 4.235 4.350 -0.003 0.000 0.196 315 E C 1.974 178.530 176.600 -0.072 0.000 1.000 315 E CA 1.865 58.247 56.400 -0.030 0.000 0.804 315 E CB -0.446 29.251 29.700 -0.005 0.000 0.740 315 E HN 0.778 nan 8.360 nan 0.000 0.454 316 M N -0.615 118.876 119.600 -0.181 0.000 2.619 316 M HA -0.005 4.472 4.480 -0.003 0.000 0.251 316 M C 1.025 177.243 176.300 -0.137 0.000 1.106 316 M CA 0.361 55.562 55.300 -0.166 0.000 1.086 316 M CB 0.133 32.537 32.600 -0.326 0.000 1.465 316 M HN 0.051 nan 8.290 nan 0.000 0.506 317 L N 0.208 121.353 121.223 -0.131 0.000 2.341 317 L HA -0.009 4.329 4.340 -0.003 0.000 0.214 317 L C 2.193 179.044 176.870 -0.032 0.000 1.115 317 L CA 0.986 55.784 54.840 -0.070 0.000 0.820 317 L CB -0.314 41.715 42.059 -0.049 0.000 0.944 317 L HN 0.302 nan 8.230 nan 0.000 0.452 318 V N -5.283 114.616 119.914 -0.025 0.000 3.645 318 V HA 0.271 4.388 4.120 -0.003 0.000 0.275 318 V C 0.490 176.587 176.094 0.005 0.000 1.356 318 V CA -0.129 62.167 62.300 -0.007 0.000 1.051 318 V CB -0.122 31.698 31.823 -0.004 0.000 0.828 318 V HN 0.175 nan 8.190 nan 0.000 0.441 319 K N 2.040 122.442 120.400 0.003 0.000 2.604 319 K HA 0.517 4.835 4.320 -0.003 0.000 0.247 319 K C -2.955 173.662 176.600 0.029 0.000 0.956 319 K CA -1.788 54.508 56.287 0.015 0.000 0.896 319 K CB 1.961 34.468 32.500 0.011 0.000 1.131 319 K HN 0.086 nan 8.250 nan 0.000 0.440 320 P HA -0.179 nan 4.420 nan 0.000 0.261 320 P C -1.142 176.204 177.300 0.078 0.000 1.165 320 P CA 0.301 63.436 63.100 0.058 0.000 0.759 320 P CB 0.163 31.890 31.700 0.045 0.000 0.772 321 Y N 4.530 124.812 120.300 -0.030 0.000 2.320 321 Y HA 0.487 5.035 4.550 -0.004 0.000 0.334 321 Y C -0.489 175.402 175.900 -0.015 0.000 1.055 321 Y CA -0.212 57.868 58.100 -0.033 0.000 1.143 321 Y CB 0.782 39.209 38.460 -0.055 0.000 1.193 321 Y HN 0.174 nan 8.280 nan 0.000 0.477 322 V N 0.000 119.540 119.914 -0.624 0.000 2.409 322 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 322 V CA 0.000 62.017 62.300 -0.471 0.000 1.235 322 V CB 0.000 31.705 31.823 -0.196 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556