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 2i44_1_A DATA FIRST_RESID 12 DATA SEQUENCE DVPPTIHVPL PPTSYPAFDA AIFTDIGGRK HQEDRFTLCP QLVPGRDDCA DATA SEQUENCE FFGVFDGTVG DFASENVKDL VVPQLISSPA WQEVTEXLRS DVPATEVDEK DATA SEQUENCE LPQLLDQAVD DXYKNADNEL VKXCEQLNKD YASSTSVTAV LAKGFVAVGH DATA SEQUENCE LGDSRIAXGV ETPNGLNCEF LTVDHKPDXP HEKLRIXRNG GSVEYLHNHN DATA SEQUENCE NKPFIRGGDF SFRKSRGEQP XQLQYSRAFG GKDLKXYGLS NQPDVRVVRV DATA SEQUENCE TPQHRVXILA TDGLWDVXSA AQAVEIAXQA RQEGRNPAQA LVEXTLAEQQ DATA SEQUENCE SRNQSADNIT AXTVFFK 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.293 176.300 -0.011 0.000 2.045 12 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 12 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 13 V N 2.843 122.742 119.914 -0.025 0.000 2.398 13 V HA 0.590 4.711 4.120 0.001 0.000 0.286 13 V C -2.007 174.067 176.094 -0.033 0.000 1.026 13 V CA -1.235 61.037 62.300 -0.046 0.000 0.868 13 V CB 1.294 33.078 31.823 -0.066 0.000 0.982 13 V HN 0.063 nan 8.190 nan 0.000 0.443 14 P HA 0.221 nan 4.420 nan 0.000 0.269 14 P C -2.477 174.805 177.300 -0.029 0.000 1.209 14 P CA -0.951 62.137 63.100 -0.020 0.000 0.776 14 P CB -0.143 31.547 31.700 -0.017 0.000 0.876 15 P HA -0.002 nan 4.420 nan 0.000 0.264 15 P C -0.557 176.722 177.300 -0.035 0.000 1.183 15 P CA 0.306 63.400 63.100 -0.009 0.000 0.763 15 P CB 0.306 32.013 31.700 0.011 0.000 0.807 16 T N 0.348 114.871 114.554 -0.052 0.000 2.916 16 T HA 0.722 5.073 4.350 0.001 0.000 0.292 16 T C -0.010 174.553 174.700 -0.229 0.000 1.055 16 T CA -0.897 61.116 62.100 -0.146 0.000 1.009 16 T CB 1.251 70.018 68.868 -0.168 0.000 1.118 16 T HN 0.226 nan 8.240 nan 0.000 0.497 17 I N 1.783 122.174 120.570 -0.299 0.000 2.441 17 I HA 0.390 4.560 4.170 0.001 0.000 0.295 17 I C 0.252 176.170 176.117 -0.333 0.000 0.994 17 I CA -0.970 60.224 61.300 -0.177 0.000 1.144 17 I CB 1.511 39.536 38.000 0.043 0.000 1.314 17 I HN 0.792 nan 8.210 nan 0.000 0.445 18 H N 5.026 124.197 119.070 0.169 0.000 3.007 18 H HA 0.268 4.825 4.556 0.002 0.000 0.251 18 H C -0.502 174.799 175.328 -0.044 0.000 1.188 18 H CA 0.096 56.145 56.048 0.002 0.000 1.017 18 H CB 0.802 30.482 29.762 -0.136 0.000 1.805 18 H HN 0.384 nan 8.280 nan 0.000 0.659 19 V N -1.938 118.212 119.914 0.394 0.000 3.074 19 V HA 0.616 4.737 4.120 0.001 0.000 0.314 19 V C -2.753 173.637 176.094 0.492 0.000 1.117 19 V CA -3.011 59.512 62.300 0.372 0.000 1.014 19 V CB 2.284 34.220 31.823 0.188 0.000 1.057 19 V HN -0.199 nan 8.190 nan 0.000 0.438 20 P HA 0.206 nan 4.420 nan 0.000 0.263 20 P C -0.950 176.429 177.300 0.132 0.000 1.175 20 P CA 0.360 63.546 63.100 0.143 0.000 0.761 20 P CB 0.207 31.941 31.700 0.056 0.000 0.794 21 L N 6.777 128.054 121.223 0.089 0.000 2.345 21 L HA 0.536 4.877 4.340 0.001 0.000 0.274 21 L C -2.639 174.300 176.870 0.115 0.000 0.999 21 L CA -2.444 52.465 54.840 0.116 0.000 0.849 21 L CB 1.542 43.681 42.059 0.134 0.000 1.220 21 L HN 0.211 nan 8.230 nan 0.000 0.422 22 P HA 0.237 nan 4.420 nan 0.000 0.274 22 P C -2.622 174.719 177.300 0.067 0.000 1.260 22 P CA -1.186 61.965 63.100 0.086 0.000 0.793 22 P CB -0.142 31.598 31.700 0.066 0.000 1.048 23 P HA -0.036 nan 4.420 nan 0.000 0.253 23 P C -0.794 176.501 177.300 -0.009 0.000 1.159 23 P CA 1.258 64.372 63.100 0.024 0.000 0.779 23 P CB -0.480 31.210 31.700 -0.017 0.000 0.745 24 T N 2.003 116.554 114.554 -0.005 0.000 2.841 24 T HA 0.318 4.669 4.350 0.001 0.000 0.285 24 T C -0.241 174.271 174.700 -0.313 0.000 0.991 24 T CA -0.563 61.439 62.100 -0.163 0.000 0.966 24 T CB 1.156 69.932 68.868 -0.154 0.000 0.962 24 T HN 0.075 nan 8.240 nan 0.000 0.438 25 S N 2.806 118.270 115.700 -0.393 0.000 2.489 25 S HA 0.603 5.074 4.470 0.001 0.000 0.277 25 S C -1.196 173.035 174.600 -0.615 0.000 1.230 25 S CA -0.403 57.579 58.200 -0.363 0.000 1.053 25 S CB -0.024 63.052 63.200 -0.207 0.000 0.955 25 S HN 0.500 nan 8.310 nan 0.000 0.488 26 Y N 3.706 123.822 120.300 -0.306 0.000 2.598 26 Y HA 0.416 4.967 4.550 0.002 0.000 0.340 26 Y C -1.585 174.117 175.900 -0.331 0.000 1.038 26 Y CA -2.002 55.842 58.100 -0.426 0.000 1.100 26 Y CB 0.688 38.589 38.460 -0.932 0.000 1.281 26 Y HN 0.414 nan 8.280 nan 0.000 0.488 27 P HA -0.254 nan 4.420 nan 0.000 0.215 27 P C 0.563 177.891 177.300 0.046 0.000 1.163 27 P CA 3.002 66.107 63.100 0.010 0.000 0.894 27 P CB 0.180 31.913 31.700 0.054 0.000 0.791 28 A N -2.669 120.206 122.820 0.092 0.000 2.387 28 A HA 0.436 4.757 4.320 0.001 0.000 0.234 28 A C 0.262 178.128 177.584 0.470 0.000 1.253 28 A CA -0.123 52.089 52.037 0.292 0.000 0.894 28 A CB -0.607 18.643 19.000 0.417 0.000 0.963 28 A HN 0.311 nan 8.150 nan 0.000 0.508 29 F N -3.691 116.411 119.950 0.253 0.000 2.829 29 F HA 0.550 5.078 4.527 0.002 0.000 0.319 29 F C -2.280 173.680 175.800 0.266 0.000 1.153 29 F CA -1.702 56.433 58.000 0.225 0.000 0.912 29 F CB 0.336 39.442 39.000 0.177 0.000 1.292 29 F HN -0.176 nan 8.300 nan 0.000 0.447 30 D N 1.524 122.151 120.400 0.378 0.000 2.248 30 D HA 0.720 5.361 4.640 0.001 0.000 0.246 30 D C -0.815 175.782 176.300 0.496 0.000 1.027 30 D CA -0.210 53.970 54.000 0.300 0.000 0.853 30 D CB 2.079 42.975 40.800 0.159 0.000 1.243 30 D HN 0.978 nan 8.370 nan 0.000 0.462 31 A N 0.500 123.609 122.820 0.481 0.000 2.515 31 A HA 0.906 5.226 4.320 0.001 0.000 0.296 31 A C -1.398 176.355 177.584 0.281 0.000 1.094 31 A CA -0.631 51.659 52.037 0.422 0.000 0.718 31 A CB 1.990 21.351 19.000 0.602 0.000 1.307 31 A HN 0.602 nan 8.150 nan 0.000 0.408 32 A N 0.606 123.537 122.820 0.185 0.000 2.549 32 A HA 0.800 5.121 4.320 0.001 0.000 0.297 32 A C -1.297 176.313 177.584 0.043 0.000 1.061 32 A CA -0.323 51.788 52.037 0.124 0.000 0.690 32 A CB 0.957 20.030 19.000 0.122 0.000 1.287 32 A HN 0.926 nan 8.150 nan 0.000 0.402 33 I N 1.036 121.611 120.570 0.007 0.000 2.607 33 I HA 0.561 4.732 4.170 0.001 0.000 0.290 33 I C -1.445 174.644 176.117 -0.046 0.000 1.129 33 I CA -0.262 60.946 61.300 -0.154 0.000 1.042 33 I CB 2.147 39.884 38.000 -0.438 0.000 1.242 33 I HN 0.651 nan 8.210 nan 0.000 0.421 34 F N 4.080 123.905 119.950 -0.208 0.000 2.591 34 F HA 0.713 5.241 4.527 0.002 0.000 0.309 34 F C -0.436 175.318 175.800 -0.076 0.000 1.098 34 F CA -0.171 57.768 58.000 -0.102 0.000 0.937 34 F CB 2.284 41.250 39.000 -0.057 0.000 1.250 34 F HN 0.402 nan 8.300 nan 0.000 0.447 35 T N 3.654 117.873 114.554 -0.560 0.000 2.896 35 T HA 0.438 4.789 4.350 0.001 0.000 0.297 35 T C -2.308 172.185 174.700 -0.345 0.000 1.108 35 T CA -0.412 61.549 62.100 -0.231 0.000 1.004 35 T CB 1.583 70.470 68.868 0.031 0.000 1.159 35 T HN 0.733 nan 8.240 nan 0.000 0.499 36 D N 2.180 122.531 120.400 -0.081 0.000 2.837 36 D HA 0.247 4.888 4.640 0.001 0.000 0.220 36 D C 0.621 176.934 176.300 0.022 0.000 1.236 36 D CA -0.518 53.467 54.000 -0.025 0.000 0.838 36 D CB 2.158 43.011 40.800 0.090 0.000 1.647 36 D HN 0.556 nan 8.370 nan 0.000 0.486 37 I N 2.161 122.747 120.570 0.028 0.000 2.676 37 I HA 0.048 4.219 4.170 0.001 0.000 0.259 37 I C 1.365 177.513 176.117 0.051 0.000 1.194 37 I CA 1.709 63.037 61.300 0.046 0.000 1.473 37 I CB -0.231 37.799 38.000 0.049 0.000 1.096 37 I HN 0.759 nan 8.210 nan 0.000 0.443 38 G N 0.339 109.169 108.800 0.050 0.000 2.550 38 G HA2 -0.349 3.612 3.960 0.001 0.000 0.277 38 G HA3 -0.349 3.612 3.960 0.001 0.000 0.277 38 G C 0.688 175.614 174.900 0.043 0.000 1.190 38 G CA -0.038 45.091 45.100 0.048 0.000 0.971 38 G HN 0.543 nan 8.290 nan 0.000 0.559 39 G N 0.280 109.104 108.800 0.039 0.000 3.337 39 G HA2 0.447 4.408 3.960 0.001 0.000 0.246 39 G HA3 0.447 4.408 3.960 0.001 0.000 0.246 39 G C 0.743 175.661 174.900 0.029 0.000 1.131 39 G CA 0.346 45.466 45.100 0.033 0.000 0.773 39 G HN 0.573 nan 8.290 nan 0.000 0.544 40 R N 0.735 121.257 120.500 0.036 0.000 2.560 40 R HA 0.226 4.566 4.340 0.001 0.000 0.270 40 R C 1.256 177.567 176.300 0.018 0.000 1.074 40 R CA -0.458 55.659 56.100 0.027 0.000 1.140 40 R CB 0.698 31.028 30.300 0.050 0.000 1.073 40 R HN 0.382 nan 8.270 nan 0.000 0.527 41 K N 0.217 120.593 120.400 -0.041 0.000 2.366 41 K HA 0.001 4.321 4.320 0.001 0.000 0.198 41 K C 0.032 176.667 176.600 0.057 0.000 1.044 41 K CA 1.040 57.286 56.287 -0.068 0.000 0.973 41 K CB 0.160 32.528 32.500 -0.220 0.000 0.767 41 K HN 0.561 nan 8.250 nan 0.000 0.475 42 H N -0.301 118.793 119.070 0.040 0.000 2.865 42 H HA 0.195 4.752 4.556 0.001 0.000 0.372 42 H C -1.426 173.928 175.328 0.043 0.000 1.173 42 H CA -1.349 54.724 56.048 0.041 0.000 1.147 42 H CB 2.046 31.837 29.762 0.048 0.000 1.805 42 H HN -0.143 nan 8.280 nan 0.000 0.553 43 Q N 1.934 121.830 119.800 0.160 0.000 2.430 43 Q HA 0.144 4.485 4.340 0.001 0.000 0.245 43 Q C -0.492 175.561 176.000 0.088 0.000 1.021 43 Q CA -0.071 55.790 55.803 0.098 0.000 0.867 43 Q CB 0.559 29.330 28.738 0.055 0.000 1.210 43 Q HN 0.688 nan 8.270 nan 0.000 0.487 44 E N 2.236 122.504 120.200 0.114 0.000 2.501 44 E HA 0.127 4.478 4.350 0.001 0.000 0.201 44 E C -0.631 176.042 176.600 0.121 0.000 1.016 44 E CA -0.123 56.345 56.400 0.114 0.000 0.920 44 E CB 0.673 30.465 29.700 0.152 0.000 1.023 44 E HN 0.539 nan 8.360 nan 0.000 0.474 45 D N 1.163 121.634 120.400 0.118 0.000 2.255 45 D HA 0.276 4.917 4.640 0.001 0.000 0.249 45 D C 0.156 176.540 176.300 0.139 0.000 1.078 45 D CA 0.046 54.137 54.000 0.152 0.000 0.896 45 D CB 0.850 41.741 40.800 0.152 0.000 1.194 45 D HN -0.179 nan 8.370 nan 0.000 0.429 46 R N 0.970 121.595 120.500 0.210 0.000 2.817 46 R HA 0.673 5.014 4.340 0.001 0.000 0.268 46 R C -0.938 175.577 176.300 0.357 0.000 1.027 46 R CA -0.813 55.362 56.100 0.125 0.000 0.928 46 R CB 1.379 31.737 30.300 0.097 0.000 1.228 46 R HN 0.548 nan 8.270 nan 0.000 0.469 47 F N -2.673 117.496 119.950 0.364 0.000 2.741 47 F HA 0.688 5.216 4.527 0.001 0.000 0.311 47 F C -1.204 174.870 175.800 0.456 0.000 1.149 47 F CA -0.785 57.397 58.000 0.303 0.000 0.930 47 F CB 1.780 40.850 39.000 0.117 0.000 1.312 47 F HN 0.247 nan 8.300 nan 0.000 0.450 48 T N 2.743 117.697 114.554 0.667 0.000 3.032 48 T HA 0.630 4.981 4.350 0.001 0.000 0.312 48 T C -1.853 173.039 174.700 0.320 0.000 1.078 48 T CA -0.462 61.935 62.100 0.496 0.000 1.028 48 T CB 1.732 71.008 68.868 0.680 0.000 1.091 48 T HN 0.931 nan 8.240 nan 0.000 0.457 49 L N 2.577 123.874 121.223 0.122 0.000 2.439 49 L HA 0.705 5.045 4.340 0.001 0.000 0.270 49 L C -1.013 175.810 176.870 -0.078 0.000 0.972 49 L CA -0.627 54.222 54.840 0.015 0.000 0.836 49 L CB 1.030 43.132 42.059 0.072 0.000 1.255 49 L HN 0.857 nan 8.230 nan 0.000 0.404 50 C N 7.775 126.997 119.300 -0.130 0.000 2.250 50 C HA 0.467 4.928 4.460 0.001 0.000 0.319 50 C C -0.837 174.034 174.990 -0.200 0.000 1.124 50 C CA -1.714 57.229 59.018 -0.124 0.000 1.527 50 C CB 0.491 28.187 27.740 -0.073 0.000 2.001 50 C HN 0.740 nan 8.230 nan 0.000 0.435 51 P HA -0.186 nan 4.420 nan 0.000 0.216 51 P C 0.099 177.366 177.300 -0.055 0.000 1.150 51 P CA 1.493 64.449 63.100 -0.240 0.000 0.837 51 P CB 0.235 31.662 31.700 -0.456 0.000 0.786 52 Q N -0.483 119.307 119.800 -0.016 0.000 2.558 52 Q HA 0.256 4.597 4.340 0.001 0.000 0.252 52 Q C 0.428 176.458 176.000 0.050 0.000 1.015 52 Q CA -0.461 55.371 55.803 0.049 0.000 0.720 52 Q CB 1.024 29.799 28.738 0.061 0.000 1.215 52 Q HN -0.147 nan 8.270 nan 0.000 0.500 53 L N 3.776 125.045 121.223 0.077 0.000 2.179 53 L HA 0.162 4.503 4.340 0.001 0.000 0.208 53 L C -0.150 176.832 176.870 0.187 0.000 1.096 53 L CA 1.279 56.175 54.840 0.092 0.000 0.779 53 L CB 0.817 42.944 42.059 0.113 0.000 0.922 53 L HN 0.439 nan 8.230 nan 0.000 0.443 54 V N 1.405 121.446 119.914 0.211 0.000 2.326 54 V HA 0.359 4.479 4.120 0.001 0.000 0.281 54 V C -2.227 173.944 176.094 0.127 0.000 1.015 54 V CA -1.726 60.700 62.300 0.210 0.000 0.823 54 V CB 0.815 32.761 31.823 0.206 0.000 1.009 54 V HN 0.078 nan 8.190 nan 0.000 0.436 55 P HA 0.187 nan 4.420 nan 0.000 0.262 55 P C 1.084 178.422 177.300 0.063 0.000 1.182 55 P CA 1.542 64.686 63.100 0.074 0.000 0.761 55 P CB 0.599 32.337 31.700 0.063 0.000 0.795 56 G N 2.120 110.953 108.800 0.056 0.000 2.217 56 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 56 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 56 G C 0.255 175.187 174.900 0.053 0.000 0.990 56 G CA -0.316 44.813 45.100 0.047 0.000 0.627 56 G HN 0.566 nan 8.290 nan 0.000 0.522 57 R N 0.150 120.691 120.500 0.067 0.000 2.873 57 R HA 0.586 4.927 4.340 0.001 0.000 0.264 57 R C -0.251 176.104 176.300 0.091 0.000 1.026 57 R CA -0.152 55.994 56.100 0.076 0.000 1.002 57 R CB 0.989 31.340 30.300 0.084 0.000 1.174 57 R HN 0.238 nan 8.270 nan 0.000 0.488 58 D N -0.559 119.899 120.400 0.098 0.000 2.620 58 D HA -0.023 4.618 4.640 0.001 0.000 0.260 58 D C -0.218 176.173 176.300 0.151 0.000 1.367 58 D CA -0.162 53.906 54.000 0.113 0.000 0.805 58 D CB 0.262 41.115 40.800 0.089 0.000 1.096 58 D HN 0.561 nan 8.370 nan 0.000 0.488 59 D N -0.274 120.223 120.400 0.162 0.000 2.650 59 D HA 0.151 4.792 4.640 0.001 0.000 0.265 59 D C -0.535 175.900 176.300 0.225 0.000 1.339 59 D CA -0.333 53.786 54.000 0.198 0.000 0.816 59 D CB -0.763 40.123 40.800 0.145 0.000 1.091 59 D HN -0.014 nan 8.370 nan 0.000 0.483 60 C N 0.774 120.212 119.300 0.230 0.000 2.482 60 C HA 0.980 5.441 4.460 0.001 0.000 0.317 60 C C -0.061 175.045 174.990 0.193 0.000 1.197 60 C CA -0.414 58.746 59.018 0.237 0.000 1.432 60 C CB 0.864 28.759 27.740 0.259 0.000 2.062 60 C HN 0.581 nan 8.230 nan 0.000 0.471 61 A N 2.197 125.087 122.820 0.116 0.000 2.612 61 A HA 0.877 5.198 4.320 0.001 0.000 0.293 61 A C -1.730 175.690 177.584 -0.274 0.000 1.075 61 A CA -0.369 51.586 52.037 -0.136 0.000 0.680 61 A CB 1.143 19.957 19.000 -0.309 0.000 1.279 61 A HN 0.856 nan 8.150 nan 0.000 0.411 62 F N 0.583 120.147 119.950 -0.644 0.000 2.520 62 F HA 0.851 5.379 4.527 0.001 0.000 0.322 62 F C -1.762 173.545 175.800 -0.822 0.000 1.103 62 F CA -1.120 56.572 58.000 -0.513 0.000 0.926 62 F CB 1.393 40.217 39.000 -0.294 0.000 1.154 62 F HN 0.405 nan 8.300 nan 0.000 0.453 63 F N 3.410 122.798 119.950 -0.937 0.000 2.547 63 F HA 0.728 5.256 4.527 0.001 0.000 0.316 63 F C 0.174 175.453 175.800 -0.868 0.000 1.121 63 F CA -1.065 56.549 58.000 -0.644 0.000 0.911 63 F CB 2.242 40.990 39.000 -0.420 0.000 1.179 63 F HN 0.678 nan 8.300 nan 0.000 0.443 64 G N 1.573 110.197 108.800 -0.293 0.000 2.753 64 G HA2 0.634 4.595 3.960 0.001 0.000 0.297 64 G HA3 0.634 4.595 3.960 0.001 0.000 0.297 64 G C -2.291 172.333 174.900 -0.460 0.000 1.430 64 G CA -0.781 44.109 45.100 -0.349 0.000 1.040 64 G HN 0.504 nan 8.290 nan 0.000 0.530 65 V N 1.259 120.727 119.914 -0.743 0.000 2.709 65 V HA 0.719 4.840 4.120 0.001 0.000 0.308 65 V C -1.258 174.371 176.094 -0.775 0.000 1.062 65 V CA -0.737 61.260 62.300 -0.506 0.000 0.901 65 V CB 1.709 33.449 31.823 -0.139 0.000 1.003 65 V HN 0.628 nan 8.190 nan 0.000 0.425 66 F N 1.818 121.892 119.950 0.206 0.000 2.536 66 F HA 0.463 4.991 4.527 0.001 0.000 0.322 66 F C -0.184 175.702 175.800 0.143 0.000 1.144 66 F CA -0.849 57.259 58.000 0.180 0.000 0.924 66 F CB 1.587 40.684 39.000 0.161 0.000 1.181 66 F HN 0.387 nan 8.300 nan 0.000 0.438 67 D N 2.708 123.266 120.400 0.264 0.000 2.428 67 D HA 0.338 4.979 4.640 0.001 0.000 0.221 67 D C 0.285 176.720 176.300 0.225 0.000 1.123 67 D CA 0.076 54.191 54.000 0.192 0.000 0.869 67 D CB 1.096 41.962 40.800 0.110 0.000 1.032 67 D HN 0.708 nan 8.370 nan 0.000 0.506 68 G N 1.813 110.747 108.800 0.223 0.000 2.537 68 G HA2 0.478 4.439 3.960 0.001 0.000 0.273 68 G HA3 0.478 4.439 3.960 0.001 0.000 0.273 68 G C -0.371 174.672 174.900 0.238 0.000 1.189 68 G CA -0.261 44.976 45.100 0.229 0.000 0.881 68 G HN 0.400 nan 8.290 nan 0.000 0.535 69 T N -1.834 112.875 114.554 0.258 0.000 2.932 69 T HA 0.385 4.736 4.350 0.001 0.000 0.318 69 T C -0.335 174.494 174.700 0.216 0.000 1.265 69 T CA 0.309 62.553 62.100 0.239 0.000 1.036 69 T CB 1.212 70.247 68.868 0.280 0.000 1.209 69 T HN 1.586 nan 8.240 nan 0.000 0.484 70 V N 2.169 122.194 119.914 0.185 0.000 6.358 70 V HA 0.126 4.247 4.120 0.001 0.000 0.310 70 V C 0.854 177.059 176.094 0.185 0.000 0.525 70 V CA 1.151 63.553 62.300 0.171 0.000 0.682 70 V CB -2.264 29.667 31.823 0.180 0.000 0.430 70 V HN 2.026 nan 8.190 nan 0.000 0.720 71 G N 2.049 110.968 108.800 0.199 0.000 2.746 71 G HA2 0.156 4.117 3.960 0.001 0.000 0.685 71 G HA3 0.156 4.117 3.960 0.001 0.000 0.685 71 G C -0.160 174.840 174.900 0.166 0.000 1.350 71 G CA 0.464 45.672 45.100 0.179 0.000 0.837 71 G HN 1.572 nan 8.290 nan 0.000 0.564 72 D N -0.953 119.514 120.400 0.112 0.000 2.340 72 D HA 0.197 4.838 4.640 0.001 0.000 0.217 72 D C 1.576 177.920 176.300 0.073 0.000 1.081 72 D CA 0.419 54.467 54.000 0.080 0.000 0.842 72 D CB -0.019 40.786 40.800 0.010 0.000 0.934 72 D HN 0.395 nan 8.370 nan 0.000 0.511 73 F N 2.179 122.125 119.950 -0.006 0.000 2.065 73 F HA -0.189 4.338 4.527 0.002 0.000 0.298 73 F C 2.358 178.134 175.800 -0.040 0.000 1.112 73 F CA 2.173 60.157 58.000 -0.028 0.000 1.212 73 F CB -0.375 38.618 39.000 -0.012 0.000 0.975 73 F HN 0.074 nan 8.300 nan 0.000 0.476 74 A N -0.198 122.685 122.820 0.104 0.000 1.877 74 A HA -0.200 4.121 4.320 0.001 0.000 0.216 74 A C 2.353 179.841 177.584 -0.160 0.000 1.186 74 A CA 2.400 54.429 52.037 -0.013 0.000 0.620 74 A CB -1.462 17.645 19.000 0.178 0.000 0.822 74 A HN 0.542 nan 8.150 nan 0.000 0.443 75 S N -0.112 115.552 115.700 -0.059 0.000 2.383 75 S HA -0.183 4.288 4.470 0.001 0.000 0.227 75 S C 1.811 176.267 174.600 -0.240 0.000 1.026 75 S CA 1.528 59.673 58.200 -0.092 0.000 0.981 75 S CB -0.389 62.865 63.200 0.089 0.000 0.818 75 S HN 0.556 nan 8.310 nan 0.000 0.472 76 E N 2.474 122.533 120.200 -0.235 0.000 2.110 76 E HA -0.119 4.232 4.350 0.001 0.000 0.193 76 E C 1.863 178.217 176.600 -0.411 0.000 0.988 76 E CA 1.680 57.905 56.400 -0.293 0.000 0.804 76 E CB -0.437 29.116 29.700 -0.246 0.000 0.745 76 E HN 0.623 nan 8.360 nan 0.000 0.458 77 N N -0.381 118.009 118.700 -0.516 0.000 2.258 77 N HA -0.084 4.657 4.740 0.001 0.000 0.183 77 N C 1.857 177.042 175.510 -0.541 0.000 1.029 77 N CA 1.076 53.801 53.050 -0.543 0.000 0.857 77 N CB -0.356 37.715 38.487 -0.694 0.000 1.008 77 N HN 0.090 nan 8.380 nan 0.000 0.433 78 V N 3.581 123.125 119.914 -0.617 0.000 2.546 78 V HA -0.265 3.855 4.120 0.001 0.000 0.254 78 V C 2.503 178.073 176.094 -0.874 0.000 1.076 78 V CA 1.884 63.702 62.300 -0.803 0.000 1.087 78 V CB -0.491 30.706 31.823 -1.044 0.000 0.674 78 V HN 0.438 nan 8.190 nan 0.000 0.470 79 K N -0.735 119.160 120.400 -0.841 0.000 2.209 79 K HA -0.182 4.139 4.320 0.001 0.000 0.204 79 K C 1.233 177.635 176.600 -0.330 0.000 1.048 79 K CA 2.006 57.920 56.287 -0.623 0.000 0.940 79 K CB -0.330 31.962 32.500 -0.346 0.000 0.729 79 K HN 0.460 nan 8.250 nan 0.000 0.451 80 D N 0.554 120.713 120.400 -0.402 0.000 2.349 80 D HA 0.080 4.721 4.640 0.001 0.000 0.214 80 D C 1.638 177.771 176.300 -0.278 0.000 1.063 80 D CA 0.324 54.145 54.000 -0.299 0.000 0.847 80 D CB 0.409 41.020 40.800 -0.315 0.000 0.933 80 D HN 0.275 nan 8.370 nan 0.000 0.513 81 L N 0.515 121.527 121.223 -0.353 0.000 2.408 81 L HA 0.001 4.342 4.340 0.001 0.000 0.215 81 L C 2.526 179.193 176.870 -0.339 0.000 1.081 81 L CA 0.178 54.821 54.840 -0.329 0.000 0.840 81 L CB -0.152 41.689 42.059 -0.363 0.000 1.002 81 L HN -0.087 nan 8.230 nan 0.000 0.468 82 V N -3.012 116.669 119.914 -0.389 0.000 2.295 82 V HA -0.195 3.926 4.120 0.001 0.000 0.246 82 V C 2.250 178.017 176.094 -0.545 0.000 1.049 82 V CA 1.575 63.632 62.300 -0.405 0.000 1.024 82 V CB -0.972 30.687 31.823 -0.274 0.000 0.648 82 V HN 0.155 nan 8.190 nan 0.000 0.447 83 V N 0.945 120.485 119.914 -0.622 0.000 2.307 83 V HA -0.084 4.037 4.120 0.001 0.000 0.245 83 V C 0.534 176.378 176.094 -0.417 0.000 1.045 83 V CA 2.727 64.641 62.300 -0.645 0.000 1.024 83 V CB -1.798 29.707 31.823 -0.530 0.000 0.651 83 V HN 0.484 nan 8.190 nan 0.000 0.449 84 P HA -0.150 nan 4.420 nan 0.000 0.215 84 P C 1.816 178.996 177.300 -0.200 0.000 1.153 84 P CA 1.216 64.189 63.100 -0.212 0.000 0.853 84 P CB -0.063 31.535 31.700 -0.170 0.000 0.788 85 Q N -0.933 118.739 119.800 -0.213 0.000 2.119 85 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 85 Q C 2.145 178.043 176.000 -0.170 0.000 0.972 85 Q CA 1.048 56.755 55.803 -0.160 0.000 0.847 85 Q CB -1.256 27.393 28.738 -0.149 0.000 0.903 85 Q HN 0.228 nan 8.270 nan 0.000 0.433 86 L N 1.401 122.456 121.223 -0.278 0.000 1.970 86 L HA -0.152 4.189 4.340 0.001 0.000 0.212 86 L C 2.182 178.813 176.870 -0.398 0.000 1.071 86 L CA 1.721 56.355 54.840 -0.344 0.000 0.751 86 L CB -0.759 40.974 42.059 -0.544 0.000 0.889 86 L HN 0.331 nan 8.230 nan 0.000 0.432 87 I N -3.568 116.709 120.570 -0.487 0.000 3.001 87 I HA -0.042 4.129 4.170 0.001 0.000 0.268 87 I C 1.587 177.718 176.117 0.023 0.000 1.267 87 I CA 1.058 62.153 61.300 -0.343 0.000 1.472 87 I CB -0.518 37.333 38.000 -0.249 0.000 1.089 87 I HN 0.140 nan 8.210 nan 0.000 0.468 88 S N 0.596 116.279 115.700 -0.028 0.000 2.558 88 S HA 0.038 4.509 4.470 0.001 0.000 0.217 88 S C 1.053 175.690 174.600 0.061 0.000 0.975 88 S CA 0.192 58.404 58.200 0.021 0.000 0.912 88 S CB -0.232 62.956 63.200 -0.020 0.000 0.776 88 S HN 0.613 nan 8.310 nan 0.000 0.526 89 S N 2.578 118.332 115.700 0.091 0.000 2.516 89 S HA 0.153 4.623 4.470 0.001 0.000 0.282 89 S C -1.816 172.878 174.600 0.158 0.000 1.286 89 S CA -1.430 56.845 58.200 0.125 0.000 1.066 89 S CB 0.836 64.129 63.200 0.155 0.000 0.884 89 S HN 0.001 nan 8.310 nan 0.000 0.491 90 P HA -0.058 nan 4.420 nan 0.000 0.219 90 P C 1.230 178.583 177.300 0.088 0.000 1.146 90 P CA 1.343 64.492 63.100 0.081 0.000 0.808 90 P CB 0.029 31.761 31.700 0.054 0.000 0.779 91 A N -1.321 121.568 122.820 0.114 0.000 1.930 91 A HA -0.176 4.144 4.320 0.001 0.000 0.217 91 A C 2.135 179.807 177.584 0.147 0.000 1.175 91 A CA 0.997 53.102 52.037 0.113 0.000 0.627 91 A CB -1.789 17.289 19.000 0.131 0.000 0.815 91 A HN 0.314 nan 8.150 nan 0.000 0.443 92 W N 0.751 122.063 121.300 0.020 0.000 2.476 92 W HA -0.122 4.539 4.660 0.001 0.000 0.281 92 W C 1.895 178.424 176.519 0.016 0.000 1.230 92 W CA 1.441 58.799 57.345 0.021 0.000 1.287 92 W CB -0.128 29.343 29.460 0.019 0.000 1.108 92 W HN 0.538 nan 8.180 nan 0.000 0.567 93 Q N 0.397 120.243 119.800 0.077 0.000 2.124 93 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 93 Q C 1.863 177.801 176.000 -0.103 0.000 0.977 93 Q CA 1.785 57.581 55.803 -0.011 0.000 0.850 93 Q CB -0.410 28.353 28.738 0.041 0.000 0.901 93 Q HN 0.419 nan 8.270 nan 0.000 0.429 94 E N 0.201 120.353 120.200 -0.080 0.000 2.208 94 E HA -0.105 4.246 4.350 0.001 0.000 0.193 94 E C 2.037 178.533 176.600 -0.173 0.000 0.988 94 E CA 0.870 57.214 56.400 -0.093 0.000 0.828 94 E CB 0.112 29.783 29.700 -0.049 0.000 0.763 94 E HN 0.148 nan 8.360 nan 0.000 0.478 95 V N 1.172 120.906 119.914 -0.300 0.000 2.379 95 V HA -0.189 3.932 4.120 0.001 0.000 0.245 95 V C 2.284 178.094 176.094 -0.473 0.000 1.044 95 V CA 1.911 63.944 62.300 -0.445 0.000 1.036 95 V CB -0.420 30.928 31.823 -0.792 0.000 0.664 95 V HN 0.287 nan 8.190 nan 0.000 0.453 96 T N -0.531 113.701 114.554 -0.536 0.000 2.737 96 T HA -0.083 4.268 4.350 0.001 0.000 0.265 96 T C 0.882 175.475 174.700 -0.179 0.000 1.038 96 T CA 0.805 62.697 62.100 -0.346 0.000 1.144 96 T CB -0.131 68.582 68.868 -0.258 0.000 0.866 96 T HN 0.597 nan 8.240 nan 0.000 0.434 100 R N 0.697 121.172 120.500 -0.042 0.000 2.359 100 R HA 0.185 4.526 4.340 0.001 0.000 0.231 100 R C 0.791 177.080 176.300 -0.018 0.000 0.913 100 R CA 0.368 56.453 56.100 -0.024 0.000 1.075 100 R CB 0.652 30.937 30.300 -0.025 0.000 1.087 100 R HN 0.334 nan 8.270 nan 0.000 0.515 101 S N -1.091 114.597 115.700 -0.021 0.000 2.758 101 S HA 0.225 4.696 4.470 0.001 0.000 0.292 101 S C 0.442 175.037 174.600 -0.009 0.000 1.131 101 S CA -0.894 57.296 58.200 -0.015 0.000 0.997 101 S CB 1.720 64.908 63.200 -0.020 0.000 1.111 101 S HN -0.101 nan 8.310 nan 0.000 0.552 102 D N 0.115 120.511 120.400 -0.006 0.000 2.213 102 D HA 0.077 4.718 4.640 0.001 0.000 0.205 102 D C 0.304 176.603 176.300 -0.001 0.000 0.961 102 D CA 0.432 54.431 54.000 -0.002 0.000 0.853 102 D CB -0.462 40.337 40.800 -0.001 0.000 0.967 102 D HN 0.392 nan 8.370 nan 0.000 0.496 103 V N 3.503 123.414 119.914 -0.004 0.000 3.099 103 V HA -0.185 3.935 4.120 0.001 0.000 0.272 103 V C -2.012 174.083 176.094 0.002 0.000 1.559 103 V CA -0.178 62.120 62.300 -0.004 0.000 1.518 103 V CB -0.719 31.099 31.823 -0.009 0.000 0.834 103 V HN 0.085 nan 8.190 nan 0.000 0.466 104 P HA 0.088 nan 4.420 nan 0.000 0.265 104 P C 0.693 178.001 177.300 0.014 0.000 1.187 104 P CA 0.770 63.875 63.100 0.008 0.000 0.766 104 P CB 0.629 32.334 31.700 0.007 0.000 0.820 105 A N 3.536 126.367 122.820 0.018 0.000 1.849 105 A HA -0.234 4.087 4.320 0.001 0.000 0.217 105 A C 2.150 179.756 177.584 0.037 0.000 1.202 105 A CA 2.669 54.723 52.037 0.028 0.000 0.629 105 A CB -2.050 16.965 19.000 0.025 0.000 0.834 105 A HN 0.534 nan 8.150 nan 0.000 0.447 106 T N -0.654 113.918 114.554 0.030 0.000 2.714 106 T HA -0.247 4.103 4.350 0.001 0.000 0.268 106 T C 1.807 176.526 174.700 0.032 0.000 1.036 106 T CA 1.985 64.105 62.100 0.034 0.000 1.148 106 T CB -0.300 68.582 68.868 0.023 0.000 0.856 106 T HN 0.681 nan 8.240 nan 0.000 0.462 107 E N -0.200 120.012 120.200 0.021 0.000 2.072 107 E HA -0.083 4.267 4.350 0.001 0.000 0.190 107 E C 2.253 178.859 176.600 0.010 0.000 0.982 107 E CA 0.680 57.086 56.400 0.011 0.000 0.803 107 E CB 0.020 29.723 29.700 0.004 0.000 0.755 107 E HN 0.263 nan 8.360 nan 0.000 0.453 108 V N 1.671 121.597 119.914 0.021 0.000 2.220 108 V HA -0.286 3.835 4.120 0.001 0.000 0.246 108 V C 1.626 177.744 176.094 0.041 0.000 1.049 108 V CA 2.313 64.627 62.300 0.023 0.000 1.003 108 V CB -0.569 31.280 31.823 0.044 0.000 0.634 108 V HN 0.265 nan 8.190 nan 0.000 0.444 109 D N -0.682 119.788 120.400 0.117 0.000 2.322 109 D HA -0.202 4.439 4.640 0.001 0.000 0.210 109 D C 2.084 178.426 176.300 0.070 0.000 0.983 109 D CA 1.392 55.527 54.000 0.225 0.000 0.902 109 D CB -0.093 40.868 40.800 0.268 0.000 0.905 109 D HN 0.669 nan 8.370 nan 0.000 0.483 110 E N -0.194 120.016 120.200 0.016 0.000 2.216 110 E HA -0.008 4.343 4.350 0.001 0.000 0.192 110 E C 1.377 177.937 176.600 -0.067 0.000 0.973 110 E CA 0.433 56.821 56.400 -0.019 0.000 0.851 110 E CB 0.327 30.028 29.700 0.000 0.000 0.804 110 E HN 0.099 nan 8.360 nan 0.000 0.477 111 K N -0.084 120.273 120.400 -0.071 0.000 2.335 111 K HA 0.055 4.376 4.320 0.001 0.000 0.195 111 K C 1.927 178.451 176.600 -0.127 0.000 1.058 111 K CA -0.019 56.219 56.287 -0.082 0.000 0.988 111 K CB 0.182 32.650 32.500 -0.053 0.000 0.880 111 K HN 0.029 nan 8.250 nan 0.000 0.513 112 L N 2.595 123.717 121.223 -0.167 0.000 2.043 112 L HA -0.126 4.215 4.340 0.001 0.000 0.212 112 L C -1.178 175.510 176.870 -0.303 0.000 1.075 112 L CA 1.967 56.678 54.840 -0.215 0.000 0.752 112 L CB -0.849 41.093 42.059 -0.196 0.000 0.891 112 L HN -0.005 nan 8.230 nan 0.000 0.432 113 P HA -0.177 nan 4.420 nan 0.000 0.215 113 P C 1.452 178.652 177.300 -0.166 0.000 1.157 113 P CA 1.317 64.177 63.100 -0.401 0.000 0.868 113 P CB -0.058 31.383 31.700 -0.431 0.000 0.788 114 Q N -0.958 118.769 119.800 -0.122 0.000 2.224 114 Q HA -0.023 4.317 4.340 0.001 0.000 0.203 114 Q C 2.230 178.217 176.000 -0.022 0.000 0.970 114 Q CA 1.081 56.852 55.803 -0.053 0.000 0.865 114 Q CB -0.916 27.797 28.738 -0.042 0.000 0.922 114 Q HN 0.350 nan 8.270 nan 0.000 0.445 115 L N -0.268 120.932 121.223 -0.039 0.000 2.093 115 L HA -0.133 4.208 4.340 0.001 0.000 0.208 115 L C 2.269 179.173 176.870 0.057 0.000 1.085 115 L CA 0.720 55.557 54.840 -0.004 0.000 0.755 115 L CB -0.390 41.642 42.059 -0.044 0.000 0.904 115 L HN 0.184 nan 8.230 nan 0.000 0.435 116 L N -0.553 120.698 121.223 0.047 0.000 2.056 116 L HA -0.221 4.120 4.340 0.001 0.000 0.207 116 L C 2.443 179.402 176.870 0.149 0.000 1.078 116 L CA 1.196 56.124 54.840 0.148 0.000 0.749 116 L CB -0.661 41.467 42.059 0.116 0.000 0.901 116 L HN 0.386 nan 8.230 nan 0.000 0.433 117 D N 0.122 120.571 120.400 0.083 0.000 2.092 117 D HA -0.281 4.360 4.640 0.001 0.000 0.193 117 D C 2.094 178.458 176.300 0.106 0.000 0.994 117 D CA 1.749 55.800 54.000 0.085 0.000 0.828 117 D CB 0.144 40.969 40.800 0.042 0.000 0.963 117 D HN 0.198 nan 8.370 nan 0.000 0.450 118 Q N 0.634 120.487 119.800 0.089 0.000 2.135 118 Q HA -0.086 4.254 4.340 0.001 0.000 0.204 118 Q C 1.939 178.019 176.000 0.133 0.000 0.981 118 Q CA 2.305 58.164 55.803 0.094 0.000 0.856 118 Q CB -0.673 28.107 28.738 0.070 0.000 0.902 118 Q HN 0.321 nan 8.270 nan 0.000 0.425 119 A N -0.767 122.159 122.820 0.176 0.000 1.898 119 A HA -0.103 4.217 4.320 0.001 0.000 0.216 119 A C 2.266 179.969 177.584 0.200 0.000 1.181 119 A CA 1.557 53.728 52.037 0.225 0.000 0.620 119 A CB -0.744 18.488 19.000 0.388 0.000 0.819 119 A HN 0.270 nan 8.150 nan 0.000 0.442 120 V N 0.312 120.361 119.914 0.224 0.000 2.427 120 V HA -0.248 3.873 4.120 0.001 0.000 0.248 120 V C 2.262 178.556 176.094 0.333 0.000 1.051 120 V CA 2.426 64.894 62.300 0.280 0.000 1.048 120 V CB -0.793 31.212 31.823 0.304 0.000 0.666 120 V HN 0.691 nan 8.190 nan 0.000 0.456 121 D N -0.448 120.091 120.400 0.231 0.000 2.097 121 D HA -0.117 4.524 4.640 0.001 0.000 0.195 121 D C 0.940 177.358 176.300 0.196 0.000 0.989 121 D CA 0.965 55.081 54.000 0.194 0.000 0.827 121 D CB -0.037 40.829 40.800 0.110 0.000 0.966 121 D HN 0.437 nan 8.370 nan 0.000 0.456 125 K N 0.843 121.414 120.400 0.284 0.000 2.057 125 K HA -0.108 4.213 4.320 0.001 0.000 0.207 125 K C 1.145 177.830 176.600 0.141 0.000 1.049 125 K CA 1.734 58.129 56.287 0.179 0.000 0.931 125 K CB -0.130 32.440 32.500 0.116 0.000 0.714 125 K HN 0.247 nan 8.250 nan 0.000 0.440 126 N N 0.761 119.526 118.700 0.109 0.000 2.216 126 N HA -0.078 4.663 4.740 0.001 0.000 0.183 126 N C 1.690 177.218 175.510 0.030 0.000 1.017 126 N CA 1.205 54.287 53.050 0.054 0.000 0.861 126 N CB -0.219 38.283 38.487 0.025 0.000 0.986 126 N HN 0.162 nan 8.380 nan 0.000 0.428 127 A N 0.650 123.491 122.820 0.035 0.000 1.969 127 A HA -0.142 4.179 4.320 0.001 0.000 0.218 127 A C 1.986 179.559 177.584 -0.018 0.000 1.169 127 A CA 1.652 53.645 52.037 -0.074 0.000 0.635 127 A CB -0.491 18.391 19.000 -0.197 0.000 0.810 127 A HN 0.223 nan 8.150 nan 0.000 0.445 128 D N -0.335 120.198 120.400 0.221 0.000 2.149 128 D HA -0.109 4.532 4.640 0.001 0.000 0.201 128 D C 1.707 178.085 176.300 0.129 0.000 0.972 128 D CA 1.152 55.322 54.000 0.283 0.000 0.835 128 D CB -0.112 40.930 40.800 0.404 0.000 0.966 128 D HN 0.321 nan 8.370 nan 0.000 0.476 129 N N 0.550 119.304 118.700 0.090 0.000 2.120 129 N HA -0.171 4.570 4.740 0.001 0.000 0.188 129 N C 1.625 177.148 175.510 0.022 0.000 1.024 129 N CA 0.808 53.888 53.050 0.049 0.000 0.852 129 N CB -0.354 38.155 38.487 0.036 0.000 1.003 129 N HN 0.450 nan 8.380 nan 0.000 0.424 130 E N 0.233 120.432 120.200 -0.002 0.000 2.072 130 E HA -0.140 4.211 4.350 0.001 0.000 0.191 130 E C 1.915 178.497 176.600 -0.030 0.000 0.985 130 E CA 0.516 56.898 56.400 -0.030 0.000 0.801 130 E CB -0.023 29.637 29.700 -0.067 0.000 0.750 130 E HN 0.105 nan 8.360 nan 0.000 0.452 131 L N 0.476 121.673 121.223 -0.043 0.000 2.017 131 L HA -0.154 4.187 4.340 0.001 0.000 0.208 131 L C 2.276 179.186 176.870 0.067 0.000 1.073 131 L CA 1.391 56.212 54.840 -0.032 0.000 0.745 131 L CB -0.537 41.473 42.059 -0.081 0.000 0.894 131 L HN 0.007 nan 8.230 nan 0.000 0.432 132 V N -0.420 119.536 119.914 0.069 0.000 2.392 132 V HA -0.240 3.881 4.120 0.001 0.000 0.249 132 V C 1.764 177.885 176.094 0.044 0.000 1.059 132 V CA 1.310 63.651 62.300 0.069 0.000 1.051 132 V CB -0.770 31.086 31.823 0.056 0.000 0.658 132 V HN 0.397 nan 8.190 nan 0.000 0.455 136 E N 1.691 121.866 120.200 -0.042 0.000 2.107 136 E HA -0.127 4.224 4.350 0.001 0.000 0.191 136 E C 2.033 178.599 176.600 -0.057 0.000 0.982 136 E CA 1.781 58.148 56.400 -0.053 0.000 0.809 136 E CB -0.105 29.576 29.700 -0.033 0.000 0.756 136 E HN 0.532 nan 8.360 nan 0.000 0.459 137 Q N 0.026 119.804 119.800 -0.038 0.000 2.020 137 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 137 Q C 2.023 177.987 176.000 -0.061 0.000 0.982 137 Q CA 1.266 57.048 55.803 -0.034 0.000 0.838 137 Q CB -0.222 28.512 28.738 -0.006 0.000 0.899 137 Q HN 0.393 nan 8.270 nan 0.000 0.423 138 L N 0.737 121.900 121.223 -0.100 0.000 2.629 138 L HA 0.111 4.452 4.340 0.001 0.000 0.230 138 L C -0.497 176.245 176.870 -0.214 0.000 1.151 138 L CA -0.204 54.540 54.840 -0.160 0.000 0.924 138 L CB -0.711 41.219 42.059 -0.215 0.000 1.137 138 L HN 0.240 nan 8.230 nan 0.000 0.457 139 N N 0.406 119.003 118.700 -0.172 0.000 2.725 139 N HA -0.160 4.580 4.740 0.001 0.000 0.251 139 N C -0.554 174.834 175.510 -0.203 0.000 1.031 139 N CA 0.511 53.467 53.050 -0.156 0.000 0.720 139 N CB -0.660 37.762 38.487 -0.108 0.000 0.930 139 N HN 0.186 nan 8.380 nan 0.000 0.543 140 K N 0.855 121.080 120.400 -0.292 0.000 2.231 140 K HA 0.134 4.454 4.320 0.001 0.000 0.255 140 K C 0.112 176.601 176.600 -0.185 0.000 1.108 140 K CA -0.268 55.835 56.287 -0.307 0.000 0.997 140 K CB 0.872 32.996 32.500 -0.627 0.000 1.549 140 K HN 0.155 nan 8.250 nan 0.000 0.419 141 D N 0.448 120.750 120.400 -0.164 0.000 2.144 141 D HA -0.141 4.499 4.640 0.001 0.000 0.200 141 D C 0.726 176.718 176.300 -0.514 0.000 0.978 141 D CA 1.643 55.443 54.000 -0.334 0.000 0.833 141 D CB 0.167 40.743 40.800 -0.373 0.000 0.961 141 D HN 0.489 nan 8.370 nan 0.000 0.470 142 Y N -0.265 120.056 120.300 0.036 0.000 2.563 142 Y HA 0.446 4.996 4.550 0.001 0.000 0.250 142 Y C 0.552 176.510 175.900 0.097 0.000 1.126 142 Y CA -0.625 57.516 58.100 0.069 0.000 1.231 142 Y CB 0.177 38.676 38.460 0.065 0.000 1.288 142 Y HN -0.208 nan 8.280 nan 0.000 0.537 143 A N 1.126 124.067 122.820 0.201 0.000 2.561 143 A HA 0.377 4.698 4.320 0.001 0.000 0.251 143 A C 0.354 178.092 177.584 0.256 0.000 1.062 143 A CA 0.808 52.986 52.037 0.233 0.000 0.761 143 A CB -0.223 18.935 19.000 0.264 0.000 0.986 143 A HN 0.243 nan 8.150 nan 0.000 0.510 144 S N 0.589 116.452 115.700 0.271 0.000 2.697 144 S HA 0.863 5.334 4.470 0.001 0.000 0.289 144 S C -0.381 174.424 174.600 0.342 0.000 1.149 144 S CA -0.379 58.005 58.200 0.306 0.000 0.850 144 S CB 1.948 65.332 63.200 0.306 0.000 1.151 144 S HN 1.258 nan 8.310 nan 0.000 0.491 145 S N 0.875 116.820 115.700 0.407 0.000 2.542 145 S HA 0.614 5.085 4.470 0.001 0.000 0.276 145 S C -0.507 174.324 174.600 0.384 0.000 1.148 145 S CA -0.523 57.912 58.200 0.391 0.000 0.886 145 S CB 0.992 64.395 63.200 0.338 0.000 1.109 145 S HN 0.945 nan 8.310 nan 0.000 0.458 146 T N 0.729 115.407 114.554 0.206 0.000 2.770 146 T HA 0.779 5.130 4.350 0.001 0.000 0.281 146 T C 0.135 175.040 174.700 0.342 0.000 0.981 146 T CA -0.441 61.688 62.100 0.049 0.000 0.955 146 T CB 1.282 70.041 68.868 -0.181 0.000 1.060 146 T HN 0.960 nan 8.240 nan 0.000 0.531 147 S N -0.420 115.460 115.700 0.300 0.000 2.548 147 S HA 0.538 5.009 4.470 0.001 0.000 0.278 147 S C -1.481 173.307 174.600 0.313 0.000 1.150 147 S CA -0.594 57.876 58.200 0.450 0.000 0.907 147 S CB 0.969 64.664 63.200 0.824 0.000 1.108 147 S HN 1.528 nan 8.310 nan 0.000 0.459 148 V N 1.942 121.953 119.914 0.163 0.000 2.525 148 V HA 0.937 5.058 4.120 0.001 0.000 0.299 148 V C -0.256 175.869 176.094 0.052 0.000 1.034 148 V CA -0.299 62.081 62.300 0.133 0.000 0.863 148 V CB 0.782 32.626 31.823 0.035 0.000 0.999 148 V HN 1.026 nan 8.190 nan 0.000 0.423 149 T N 1.298 115.941 114.554 0.149 0.000 2.916 149 T HA 0.954 5.305 4.350 0.001 0.000 0.292 149 T C -0.347 174.346 174.700 -0.012 0.000 1.055 149 T CA -0.329 61.767 62.100 -0.007 0.000 1.009 149 T CB 2.092 71.055 68.868 0.157 0.000 1.118 149 T HN 2.012 nan 8.240 nan 0.000 0.497 150 A N 1.353 124.078 122.820 -0.159 0.000 2.408 150 A HA 0.691 5.012 4.320 0.001 0.000 0.295 150 A C -1.032 176.559 177.584 0.012 0.000 1.040 150 A CA -0.765 51.275 52.037 0.005 0.000 0.707 150 A CB 1.677 20.704 19.000 0.046 0.000 1.235 150 A HN 0.889 nan 8.150 nan 0.000 0.418 151 V N 3.505 123.499 119.914 0.132 0.000 2.334 151 V HA 0.372 4.493 4.120 0.001 0.000 0.281 151 V C -0.432 175.806 176.094 0.240 0.000 1.016 151 V CA -0.416 62.001 62.300 0.194 0.000 0.832 151 V CB 1.076 33.055 31.823 0.260 0.000 0.999 151 V HN 0.818 nan 8.190 nan 0.000 0.439 152 L N 5.429 126.799 121.223 0.245 0.000 2.276 152 L HA 0.850 5.191 4.340 0.001 0.000 0.286 152 L C 0.156 177.188 176.870 0.270 0.000 1.061 152 L CA 0.221 55.216 54.840 0.259 0.000 0.807 152 L CB 0.972 43.208 42.059 0.294 0.000 1.177 152 L HN 0.753 nan 8.230 nan 0.000 0.429 153 A N 4.955 127.934 122.820 0.265 0.000 2.485 153 A HA 0.400 4.721 4.320 0.001 0.000 0.285 153 A C -0.046 177.675 177.584 0.228 0.000 1.045 153 A CA -0.566 51.625 52.037 0.257 0.000 0.792 153 A CB 0.532 19.706 19.000 0.290 0.000 1.307 153 A HN 0.755 nan 8.150 nan 0.000 0.406 154 K N 1.633 122.131 120.400 0.162 0.000 3.490 154 K HA -0.210 4.111 4.320 0.001 0.000 0.273 154 K C 1.116 177.721 176.600 0.008 0.000 0.916 154 K CA 1.551 57.904 56.287 0.108 0.000 0.718 154 K CB -1.406 31.173 32.500 0.131 0.000 1.477 154 K HN 2.629 nan 8.250 nan 0.000 0.452 155 G N -0.507 108.251 108.800 -0.069 0.000 2.184 155 G HA2 -0.312 3.649 3.960 0.001 0.000 0.264 155 G HA3 -0.312 3.649 3.960 0.001 0.000 0.264 155 G C -0.128 174.467 174.900 -0.508 0.000 0.975 155 G CA 0.495 45.410 45.100 -0.309 0.000 0.642 155 G HN 0.349 nan 8.290 nan 0.000 0.536 156 F N -0.456 119.479 119.950 -0.026 0.000 2.508 156 F HA 0.699 5.227 4.527 0.002 0.000 0.325 156 F C 0.211 176.016 175.800 0.007 0.000 1.090 156 F CA -1.154 56.827 58.000 -0.032 0.000 0.945 156 F CB 2.478 41.481 39.000 0.005 0.000 1.156 156 F HN -0.026 nan 8.300 nan 0.000 0.463 157 V N 2.596 122.624 119.914 0.191 0.000 2.407 157 V HA 0.635 4.756 4.120 0.001 0.000 0.291 157 V C -0.386 175.803 176.094 0.159 0.000 1.018 157 V CA -0.998 61.394 62.300 0.153 0.000 0.842 157 V CB 1.370 33.242 31.823 0.081 0.000 0.996 157 V HN 0.870 nan 8.190 nan 0.000 0.426 158 A N 5.558 128.485 122.820 0.179 0.000 2.391 158 A HA 0.678 4.999 4.320 0.001 0.000 0.316 158 A C -0.272 177.405 177.584 0.155 0.000 1.381 158 A CA -0.306 51.828 52.037 0.162 0.000 0.998 158 A CB 0.342 19.456 19.000 0.191 0.000 1.147 158 A HN 0.644 nan 8.150 nan 0.000 0.545 159 V N 2.643 122.632 119.914 0.126 0.000 2.498 159 V HA 0.661 4.782 4.120 0.001 0.000 0.279 159 V C 0.916 177.103 176.094 0.154 0.000 1.048 159 V CA 0.386 62.758 62.300 0.120 0.000 0.967 159 V CB 1.344 33.211 31.823 0.074 0.000 0.988 159 V HN 1.031 nan 8.190 nan 0.000 0.473 160 G N 3.475 112.402 108.800 0.212 0.000 2.612 160 G HA2 0.775 4.736 3.960 0.001 0.000 0.298 160 G HA3 0.775 4.736 3.960 0.001 0.000 0.298 160 G C -1.310 173.746 174.900 0.260 0.000 1.336 160 G CA -0.430 44.799 45.100 0.214 0.000 0.953 160 G HN 0.989 nan 8.290 nan 0.000 0.482 161 H N -0.583 118.415 119.070 -0.119 0.000 3.037 161 H HA 0.566 5.123 4.556 0.002 0.000 0.336 161 H C -2.353 172.928 175.328 -0.079 0.000 1.323 161 H CA -0.993 55.035 56.048 -0.033 0.000 1.159 161 H CB 1.226 30.975 29.762 -0.022 0.000 1.882 161 H HN 0.508 nan 8.280 nan 0.000 0.535 162 L N 1.927 123.091 121.223 -0.097 0.000 2.476 162 L HA 0.551 4.891 4.340 0.001 0.000 0.269 162 L C 0.525 177.455 176.870 0.099 0.000 0.965 162 L CA 0.204 54.984 54.840 -0.101 0.000 0.845 162 L CB 1.698 43.620 42.059 -0.228 0.000 1.259 162 L HN 1.239 nan 8.230 nan 0.000 0.403 163 G N 2.946 111.917 108.800 0.285 0.000 2.445 163 G HA2 -0.187 3.774 3.960 0.001 0.000 0.212 163 G HA3 -0.187 3.774 3.960 0.001 0.000 0.212 163 G C -0.586 174.305 174.900 -0.014 0.000 1.217 163 G CA 0.145 45.242 45.100 -0.004 0.000 1.002 163 G HN 0.812 nan 8.290 nan 0.000 0.574 164 D N -0.346 119.936 120.400 -0.197 0.000 2.538 164 D HA 0.479 5.119 4.640 0.001 0.000 0.231 164 D C 0.722 176.971 176.300 -0.086 0.000 1.229 164 D CA 0.456 54.390 54.000 -0.110 0.000 0.828 164 D CB 0.381 41.149 40.800 -0.053 0.000 1.035 164 D HN 0.463 nan 8.370 nan 0.000 0.495 165 S N 0.060 115.730 115.700 -0.050 0.000 2.632 165 S HA 0.648 5.118 4.470 0.001 0.000 0.271 165 S C 0.205 174.776 174.600 -0.049 0.000 1.260 165 S CA -0.649 57.577 58.200 0.042 0.000 1.010 165 S CB 1.287 64.523 63.200 0.060 0.000 0.965 165 S HN 0.174 nan 8.310 nan 0.000 0.534 166 R N 0.468 120.987 120.500 0.032 0.000 2.836 166 R HA 0.617 4.957 4.340 0.001 0.000 0.269 166 R C -1.217 175.078 176.300 -0.009 0.000 1.010 166 R CA -0.726 55.199 56.100 -0.292 0.000 0.930 166 R CB 1.400 31.040 30.300 -1.100 0.000 1.218 166 R HN 0.471 nan 8.270 nan 0.000 0.473 167 I N 1.352 121.858 120.570 -0.107 0.000 2.418 167 I HA 0.492 4.663 4.170 0.001 0.000 0.287 167 I C -0.166 175.977 176.117 0.043 0.000 1.008 167 I CA -0.614 60.702 61.300 0.027 0.000 1.104 167 I CB 1.915 39.900 38.000 -0.024 0.000 1.264 167 I HN 0.690 nan 8.210 nan 0.000 0.438 171 V N 1.885 121.707 119.914 -0.154 0.000 2.531 171 V HA 0.477 4.598 4.120 0.001 0.000 0.301 171 V C 0.238 176.250 176.094 -0.137 0.000 1.034 171 V CA -0.873 61.285 62.300 -0.238 0.000 0.865 171 V CB 1.804 33.365 31.823 -0.437 0.000 0.995 171 V HN 0.862 nan 8.190 nan 0.000 0.424 172 E N 2.993 123.139 120.200 -0.090 0.000 2.338 172 E HA 0.468 4.819 4.350 0.001 0.000 0.272 172 E C -0.121 176.445 176.600 -0.056 0.000 1.029 172 E CA -0.113 56.256 56.400 -0.051 0.000 0.872 172 E CB 1.061 30.751 29.700 -0.018 0.000 1.015 172 E HN 0.903 nan 8.360 nan 0.000 0.417 173 T N 0.795 115.322 114.554 -0.045 0.000 2.907 173 T HA 0.421 4.771 4.350 0.001 0.000 0.290 173 T C -1.907 172.778 174.700 -0.026 0.000 1.066 173 T CA -1.513 60.564 62.100 -0.039 0.000 1.012 173 T CB 1.556 70.398 68.868 -0.043 0.000 1.184 173 T HN 0.289 nan 8.240 nan 0.000 0.522 174 P HA -0.018 nan 4.420 nan 0.000 0.222 174 P C 0.399 177.689 177.300 -0.017 0.000 1.147 174 P CA 0.925 64.015 63.100 -0.016 0.000 0.790 174 P CB -0.252 31.440 31.700 -0.013 0.000 0.780 175 N N -0.421 118.266 118.700 -0.020 0.000 2.251 175 N HA 0.356 5.097 4.740 0.001 0.000 0.217 175 N C 0.640 176.137 175.510 -0.023 0.000 1.124 175 N CA 0.307 53.345 53.050 -0.020 0.000 0.843 175 N CB 0.609 39.083 38.487 -0.021 0.000 1.024 175 N HN 0.155 nan 8.380 nan 0.000 0.501 176 G N 0.258 109.044 108.800 -0.024 0.000 2.384 176 G HA2 -0.104 3.856 3.960 0.001 0.000 0.668 176 G HA3 -0.104 3.856 3.960 0.001 0.000 0.668 176 G C -1.638 173.242 174.900 -0.033 0.000 1.280 176 G CA -1.117 43.968 45.100 -0.025 0.000 0.992 176 G HN 0.059 nan 8.290 nan 0.000 0.512 177 L N 1.676 122.879 121.223 -0.033 0.000 2.361 177 L HA 0.436 4.777 4.340 0.001 0.000 0.278 177 L C 0.691 177.524 176.870 -0.061 0.000 1.113 177 L CA -0.726 54.088 54.840 -0.043 0.000 0.849 177 L CB 0.826 42.866 42.059 -0.031 0.000 1.155 177 L HN 0.668 nan 8.230 nan 0.000 0.452 178 N N 4.557 123.209 118.700 -0.080 0.000 2.419 178 N HA 0.205 4.946 4.740 0.001 0.000 0.264 178 N C -1.576 173.864 175.510 -0.116 0.000 1.031 178 N CA -0.295 52.698 53.050 -0.094 0.000 0.951 178 N CB 0.702 39.129 38.487 -0.099 0.000 1.101 178 N HN 0.564 nan 8.380 nan 0.000 0.488 179 C N 3.478 122.700 119.300 -0.130 0.000 2.369 179 C HA 0.572 5.033 4.460 0.001 0.000 0.322 179 C C -0.139 174.707 174.990 -0.240 0.000 1.258 179 C CA -0.762 58.149 59.018 -0.178 0.000 1.487 179 C CB 0.218 27.854 27.740 -0.173 0.000 2.165 179 C HN 0.802 nan 8.230 nan 0.000 0.483 180 E N 1.345 121.374 120.200 -0.284 0.000 2.430 180 E HA 0.671 5.022 4.350 0.001 0.000 0.279 180 E C -1.716 174.652 176.600 -0.387 0.000 1.003 180 E CA -0.701 55.508 56.400 -0.319 0.000 0.801 180 E CB 0.930 30.533 29.700 -0.162 0.000 1.313 180 E HN 0.282 nan 8.360 nan 0.000 0.459 181 F N 0.975 120.790 119.950 -0.227 0.000 2.385 181 F HA 0.331 4.859 4.527 0.002 0.000 0.336 181 F C 0.938 176.605 175.800 -0.223 0.000 1.100 181 F CA -0.801 57.017 58.000 -0.304 0.000 1.116 181 F CB 1.212 39.977 39.000 -0.391 0.000 1.166 181 F HN 0.459 nan 8.300 nan 0.000 0.511 182 L N 1.269 122.489 121.223 -0.005 0.000 2.592 182 L HA 0.144 4.484 4.340 0.001 0.000 0.227 182 L C 0.384 177.184 176.870 -0.118 0.000 1.127 182 L CA 0.208 55.022 54.840 -0.043 0.000 0.884 182 L CB -0.428 41.617 42.059 -0.022 0.000 1.065 182 L HN 0.682 nan 8.230 nan 0.000 0.457 183 T N -2.820 111.594 114.554 -0.234 0.000 2.893 183 T HA 0.635 4.986 4.350 0.001 0.000 0.293 183 T C -0.594 173.823 174.700 -0.471 0.000 1.027 183 T CA -0.635 61.169 62.100 -0.494 0.000 0.988 183 T CB 2.619 70.895 68.868 -0.987 0.000 1.043 183 T HN -0.259 nan 8.240 nan 0.000 0.461 184 V N 2.686 122.370 119.914 -0.382 0.000 2.417 184 V HA 0.351 4.472 4.120 0.001 0.000 0.291 184 V C -0.326 175.616 176.094 -0.254 0.000 1.024 184 V CA -0.912 61.229 62.300 -0.266 0.000 0.861 184 V CB 1.489 33.232 31.823 -0.133 0.000 0.985 184 V HN 0.956 nan 8.190 nan 0.000 0.436 185 D N 2.200 122.453 120.400 -0.245 0.000 2.472 185 D HA 0.063 4.704 4.640 0.001 0.000 0.237 185 D C 0.032 176.258 176.300 -0.122 0.000 1.141 185 D CA 0.515 54.414 54.000 -0.167 0.000 0.875 185 D CB 0.270 40.997 40.800 -0.122 0.000 1.192 185 D HN 0.599 nan 8.370 nan 0.000 0.450 186 H N 1.659 120.777 119.070 0.079 0.000 2.820 186 H HA 0.201 4.758 4.556 0.002 0.000 0.278 186 H C 0.079 175.449 175.328 0.069 0.000 1.142 186 H CA -0.422 55.654 56.048 0.046 0.000 1.346 186 H CB 0.563 30.329 29.762 0.006 0.000 1.438 186 H HN -0.175 nan 8.280 nan 0.000 0.473 187 K N 4.445 124.926 120.400 0.134 0.000 2.182 187 K HA 0.152 4.473 4.320 0.001 0.000 0.262 187 K C -1.789 174.843 176.600 0.054 0.000 0.957 187 K CA -2.503 53.830 56.287 0.076 0.000 0.842 187 K CB 1.823 34.341 32.500 0.030 0.000 1.099 187 K HN 0.371 nan 8.250 nan 0.000 0.438 188 P HA -0.185 nan 4.420 nan 0.000 0.219 188 P C -0.050 177.247 177.300 -0.005 0.000 1.146 188 P CA 1.220 64.309 63.100 -0.019 0.000 0.808 188 P CB 0.197 31.843 31.700 -0.089 0.000 0.779 192 H N 0.248 119.337 119.070 0.032 0.000 2.457 192 H HA 0.002 4.559 4.556 0.002 0.000 0.294 192 H C 1.350 176.693 175.328 0.025 0.000 1.064 192 H CA 0.809 56.873 56.048 0.026 0.000 1.330 192 H CB 0.595 30.369 29.762 0.021 0.000 1.395 192 H HN 0.266 nan 8.280 nan 0.000 0.541 193 E N 1.203 121.493 120.200 0.150 0.000 2.046 193 E HA -0.136 4.215 4.350 0.001 0.000 0.190 193 E C 2.094 178.736 176.600 0.070 0.000 0.982 193 E CA 0.586 57.039 56.400 0.088 0.000 0.800 193 E CB -0.062 29.685 29.700 0.079 0.000 0.756 193 E HN 0.392 nan 8.360 nan 0.000 0.449 194 K N 0.880 121.329 120.400 0.081 0.000 2.063 194 K HA -0.117 4.204 4.320 0.001 0.000 0.208 194 K C 2.368 179.007 176.600 0.064 0.000 1.048 194 K CA 0.840 57.170 56.287 0.072 0.000 0.928 194 K CB -0.176 32.382 32.500 0.098 0.000 0.713 194 K HN 0.027 nan 8.250 nan 0.000 0.442 195 L N 0.555 121.820 121.223 0.069 0.000 2.042 195 L HA -0.207 4.134 4.340 0.001 0.000 0.210 195 L C 2.845 179.728 176.870 0.021 0.000 1.076 195 L CA 1.417 56.279 54.840 0.037 0.000 0.749 195 L CB -0.318 41.746 42.059 0.008 0.000 0.893 195 L HN 0.274 nan 8.230 nan 0.000 0.432 196 R N 0.204 120.717 120.500 0.022 0.000 2.081 196 R HA -0.094 4.247 4.340 0.001 0.000 0.235 196 R C 1.227 177.547 176.300 0.034 0.000 1.131 196 R CA 0.660 56.769 56.100 0.016 0.000 0.960 196 R CB -0.176 30.130 30.300 0.011 0.000 0.856 196 R HN 0.200 nan 8.270 nan 0.000 0.436 200 N N 1.005 119.747 118.700 0.070 0.000 2.313 200 N HA 0.078 4.819 4.740 0.001 0.000 0.207 200 N C 0.684 176.308 175.510 0.190 0.000 1.141 200 N CA 1.123 54.228 53.050 0.091 0.000 0.830 200 N CB 1.414 39.944 38.487 0.071 0.000 1.008 200 N HN 0.468 nan 8.380 nan 0.000 0.481 201 G N 0.070 108.972 108.800 0.171 0.000 2.162 201 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 201 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 201 G C 0.501 175.506 174.900 0.176 0.000 0.976 201 G CA 0.237 45.463 45.100 0.210 0.000 0.655 201 G HN 0.558 nan 8.290 nan 0.000 0.533 202 G N -0.688 108.206 108.800 0.156 0.000 2.568 202 G HA2 0.872 4.833 3.960 0.001 0.000 0.293 202 G HA3 0.872 4.833 3.960 0.001 0.000 0.293 202 G C 0.160 175.050 174.900 -0.016 0.000 1.347 202 G CA 0.663 45.770 45.100 0.012 0.000 1.039 202 G HN 1.724 nan 8.290 nan 0.000 0.523 203 S N -2.555 113.110 115.700 -0.058 0.000 2.618 203 S HA 0.637 5.108 4.470 0.001 0.000 0.277 203 S C -1.443 173.117 174.600 -0.066 0.000 1.138 203 S CA -0.721 57.451 58.200 -0.047 0.000 0.844 203 S CB 1.938 65.099 63.200 -0.066 0.000 1.127 203 S HN 0.700 nan 8.310 nan 0.000 0.474 204 V N 2.239 122.124 119.914 -0.049 0.000 2.350 204 V HA 0.498 4.619 4.120 0.001 0.000 0.285 204 V C -0.782 175.213 176.094 -0.166 0.000 1.014 204 V CA -0.469 61.754 62.300 -0.127 0.000 0.831 204 V CB 1.219 32.978 31.823 -0.108 0.000 1.000 204 V HN 0.854 nan 8.190 nan 0.000 0.433 205 E N 4.014 124.093 120.200 -0.201 0.000 2.197 205 E HA 0.384 4.735 4.350 0.001 0.000 0.281 205 E C -1.342 175.160 176.600 -0.162 0.000 0.995 205 E CA -0.391 55.945 56.400 -0.108 0.000 0.808 205 E CB 1.767 31.403 29.700 -0.106 0.000 1.093 205 E HN 0.580 nan 8.360 nan 0.000 0.394 206 Y N 2.570 122.914 120.300 0.073 0.000 2.587 206 Y HA 0.273 4.823 4.550 0.001 0.000 0.328 206 Y C 0.402 176.375 175.900 0.121 0.000 0.980 206 Y CA -0.514 57.640 58.100 0.090 0.000 1.272 206 Y CB 0.615 39.106 38.460 0.053 0.000 1.094 206 Y HN 0.216 nan 8.280 nan 0.000 0.503 207 L N 2.393 123.782 121.223 0.277 0.000 2.418 207 L HA 0.235 4.575 4.340 0.001 0.000 0.265 207 L C 0.543 177.597 176.870 0.306 0.000 1.143 207 L CA -0.936 54.052 54.840 0.247 0.000 0.809 207 L CB 0.403 42.577 42.059 0.191 0.000 1.124 207 L HN 0.587 nan 8.230 nan 0.000 0.456 208 H N 3.755 122.928 119.070 0.171 0.000 3.167 208 H HA -0.116 4.441 4.556 0.001 0.000 0.306 208 H C 0.649 176.130 175.328 0.255 0.000 0.965 208 H CA 0.967 57.113 56.048 0.162 0.000 1.408 208 H CB 0.150 29.978 29.762 0.110 0.000 1.406 208 H HN 0.601 nan 8.280 nan 0.000 0.576 209 N N 2.689 121.225 118.700 -0.273 0.000 2.863 209 N HA -0.258 4.483 4.740 0.001 0.000 0.245 209 N C -0.643 174.660 175.510 -0.344 0.000 1.001 209 N CA 1.622 54.474 53.050 -0.331 0.000 0.901 209 N CB -1.413 36.828 38.487 -0.410 0.000 1.124 209 N HN 0.785 nan 8.380 nan 0.000 0.582 210 H N -1.353 117.718 119.070 0.003 0.000 2.750 210 H HA 0.338 4.895 4.556 0.002 0.000 0.239 210 H C 0.878 176.244 175.328 0.063 0.000 1.210 210 H CA -0.484 55.587 56.048 0.038 0.000 0.936 210 H CB 0.141 29.956 29.762 0.088 0.000 2.074 210 H HN 0.041 nan 8.280 nan 0.000 0.622 211 N N 0.396 119.182 118.700 0.143 0.000 2.258 211 N HA -0.156 4.585 4.740 0.001 0.000 0.187 211 N C 0.935 176.562 175.510 0.194 0.000 1.012 211 N CA 1.232 54.395 53.050 0.190 0.000 0.870 211 N CB -0.029 38.514 38.487 0.094 0.000 0.977 211 N HN 0.533 nan 8.380 nan 0.000 0.434 212 N N -0.418 118.337 118.700 0.092 0.000 2.463 212 N HA 0.060 4.801 4.740 0.001 0.000 0.181 212 N C -0.275 175.244 175.510 0.015 0.000 1.078 212 N CA 0.494 53.579 53.050 0.058 0.000 0.902 212 N CB 0.339 38.836 38.487 0.018 0.000 0.970 212 N HN 0.093 nan 8.380 nan 0.000 0.451 213 K N 1.348 121.732 120.400 -0.026 0.000 2.877 213 K HA 0.232 4.553 4.320 0.001 0.000 0.176 213 K C -2.667 173.680 176.600 -0.421 0.000 1.075 213 K CA -1.501 54.678 56.287 -0.181 0.000 0.939 213 K CB 1.449 33.848 32.500 -0.168 0.000 1.237 213 K HN 0.051 nan 8.250 nan 0.000 0.607 214 P HA 0.027 nan 4.420 nan 0.000 0.271 214 P C -0.600 176.332 177.300 -0.613 0.000 1.233 214 P CA 0.105 62.876 63.100 -0.548 0.000 0.789 214 P CB 0.544 31.695 31.700 -0.916 0.000 0.951 215 F N -0.010 119.758 119.950 -0.303 0.000 2.538 215 F HA 0.493 5.020 4.527 0.001 0.000 0.325 215 F C 0.817 176.466 175.800 -0.252 0.000 1.066 215 F CA -1.110 56.742 58.000 -0.246 0.000 0.946 215 F CB 1.441 40.288 39.000 -0.255 0.000 1.199 215 F HN 0.150 nan 8.300 nan 0.000 0.473 216 I N 3.282 123.848 120.570 -0.007 0.000 2.342 216 I HA 0.439 4.610 4.170 0.001 0.000 0.291 216 I C -0.586 175.488 176.117 -0.071 0.000 1.010 216 I CA -0.361 60.911 61.300 -0.047 0.000 1.308 216 I CB 0.526 38.510 38.000 -0.026 0.000 1.400 216 I HN 0.673 nan 8.210 nan 0.000 0.488 217 R N 5.808 126.229 120.500 -0.132 0.000 2.534 217 R HA 0.559 4.900 4.340 0.001 0.000 0.301 217 R C -0.228 175.964 176.300 -0.179 0.000 0.961 217 R CA -0.608 55.352 56.100 -0.232 0.000 0.871 217 R CB 1.658 31.682 30.300 -0.459 0.000 1.170 217 R HN 0.826 nan 8.270 nan 0.000 0.446 218 G N 0.784 109.504 108.800 -0.133 0.000 2.636 218 G HA2 0.155 4.116 3.960 0.001 0.000 0.246 218 G HA3 0.155 4.116 3.960 0.001 0.000 0.246 218 G C 0.830 175.307 174.900 -0.706 0.000 1.216 218 G CA -0.162 44.651 45.100 -0.479 0.000 0.854 218 G HN 0.789 nan 8.290 nan 0.000 0.572 219 G N -0.275 107.593 108.800 -1.553 0.000 2.534 219 G HA2 -0.086 3.874 3.960 0.001 0.000 0.217 219 G HA3 -0.086 3.874 3.960 0.001 0.000 0.217 219 G C 1.038 175.805 174.900 -0.223 0.000 1.128 219 G CA 1.213 45.933 45.100 -0.634 0.000 0.784 219 G HN 0.676 nan 8.290 nan 0.000 0.542 220 D N -0.553 119.738 120.400 -0.182 0.000 2.349 220 D HA 0.043 4.684 4.640 0.001 0.000 0.214 220 D C 1.602 177.977 176.300 0.125 0.000 1.063 220 D CA -0.775 53.306 54.000 0.136 0.000 0.847 220 D CB -0.495 40.453 40.800 0.246 0.000 0.933 220 D HN 0.239 nan 8.370 nan 0.000 0.513 221 F N 1.752 121.648 119.950 -0.090 0.000 2.065 221 F HA -0.273 4.254 4.527 0.001 0.000 0.298 221 F C 2.452 178.203 175.800 -0.082 0.000 1.112 221 F CA 1.924 59.873 58.000 -0.084 0.000 1.212 221 F CB -0.307 38.605 39.000 -0.147 0.000 0.975 221 F HN 0.028 nan 8.300 nan 0.000 0.476 222 S N -0.394 115.346 115.700 0.067 0.000 2.359 222 S HA -0.204 4.267 4.470 0.001 0.000 0.224 222 S C 2.052 176.548 174.600 -0.173 0.000 1.035 222 S CA 1.626 59.763 58.200 -0.104 0.000 1.018 222 S CB -0.696 62.377 63.200 -0.212 0.000 0.876 222 S HN 0.351 nan 8.310 nan 0.000 0.448 223 F N 1.777 121.703 119.950 -0.041 0.000 2.134 223 F HA 0.077 4.605 4.527 0.001 0.000 0.299 223 F C 2.518 178.269 175.800 -0.082 0.000 1.097 223 F CA 1.089 59.062 58.000 -0.045 0.000 1.264 223 F CB -0.523 38.470 39.000 -0.012 0.000 1.001 223 F HN 0.151 nan 8.300 nan 0.000 0.479 224 R N -0.371 120.172 120.500 0.072 0.000 2.148 224 R HA -0.129 4.211 4.340 0.001 0.000 0.227 224 R C 2.025 178.235 176.300 -0.150 0.000 1.103 224 R CA 0.977 57.059 56.100 -0.031 0.000 0.983 224 R CB -0.253 30.026 30.300 -0.036 0.000 0.874 224 R HN 0.042 nan 8.270 nan 0.000 0.451 225 K N 0.867 121.098 120.400 -0.281 0.000 2.103 225 K HA -0.054 4.267 4.320 0.001 0.000 0.204 225 K C 2.031 178.540 176.600 -0.152 0.000 1.052 225 K CA 1.670 57.762 56.287 -0.326 0.000 0.945 225 K CB -0.044 32.158 32.500 -0.497 0.000 0.722 225 K HN 0.129 nan 8.250 nan 0.000 0.443 226 S N -0.394 115.257 115.700 -0.081 0.000 2.428 226 S HA -0.075 4.396 4.470 0.001 0.000 0.230 226 S C 1.886 176.483 174.600 -0.006 0.000 1.014 226 S CA 0.568 58.754 58.200 -0.024 0.000 0.957 226 S CB -0.232 62.986 63.200 0.030 0.000 0.784 226 S HN 0.196 nan 8.310 nan 0.000 0.499 227 R N 1.764 122.264 120.500 -0.000 0.000 2.346 227 R HA 0.223 4.564 4.340 0.001 0.000 0.199 227 R C 1.442 177.728 176.300 -0.024 0.000 1.015 227 R CA 0.437 56.536 56.100 -0.002 0.000 1.058 227 R CB -1.312 28.991 30.300 0.006 0.000 0.921 227 R HN 0.655 nan 8.270 nan 0.000 0.475 228 G N -0.277 108.497 108.800 -0.043 0.000 2.155 228 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 228 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 228 G C -0.100 174.766 174.900 -0.057 0.000 0.983 228 G CA 0.653 45.724 45.100 -0.048 0.000 0.676 228 G HN 0.523 nan 8.290 nan 0.000 0.528 229 E N -0.692 119.466 120.200 -0.070 0.000 2.849 229 E HA 0.556 4.907 4.350 0.001 0.000 0.257 229 E C 0.436 176.969 176.600 -0.112 0.000 1.306 229 E CA -0.420 55.940 56.400 -0.067 0.000 1.058 229 E CB 0.378 30.050 29.700 -0.046 0.000 1.249 229 E HN 0.340 nan 8.360 nan 0.000 0.638 230 Q N 1.282 121.023 119.800 -0.098 0.000 2.965 230 Q HA 0.244 4.584 4.340 0.001 0.000 0.288 230 Q C -2.218 173.665 176.000 -0.195 0.000 0.974 230 Q CA -1.294 54.424 55.803 -0.141 0.000 0.849 230 Q CB 1.014 29.704 28.738 -0.080 0.000 1.280 230 Q HN 0.334 nan 8.270 nan 0.000 0.441 234 L N 0.716 121.954 121.223 0.025 0.000 2.371 234 L HA 0.460 4.801 4.340 0.001 0.000 0.262 234 L C -0.010 176.795 176.870 -0.108 0.000 1.006 234 L CA -0.603 54.159 54.840 -0.129 0.000 0.818 234 L CB 2.104 43.904 42.059 -0.431 0.000 1.354 234 L HN 0.687 nan 8.230 nan 0.000 0.415 235 Q N 0.829 120.506 119.800 -0.206 0.000 2.220 235 Q HA 0.161 4.502 4.340 0.001 0.000 0.205 235 Q C -1.416 174.570 176.000 -0.024 0.000 0.865 235 Q CA 0.032 55.710 55.803 -0.209 0.000 0.960 235 Q CB 0.432 29.017 28.738 -0.256 0.000 1.097 235 Q HN 0.504 nan 8.270 nan 0.000 0.493 236 Y N -3.757 116.548 120.300 0.008 0.000 2.512 236 Y HA 0.457 5.008 4.550 0.002 0.000 0.348 236 Y C 0.673 176.602 175.900 0.048 0.000 0.990 236 Y CA -1.241 56.882 58.100 0.038 0.000 1.033 236 Y CB 0.871 39.376 38.460 0.075 0.000 1.259 236 Y HN -0.096 nan 8.280 nan 0.000 0.461 237 S N 0.781 116.599 115.700 0.197 0.000 2.575 237 S HA 0.412 4.883 4.470 0.001 0.000 0.215 237 S C 0.152 174.786 174.600 0.056 0.000 0.966 237 S CA -0.416 57.838 58.200 0.091 0.000 0.911 237 S CB -0.221 63.016 63.200 0.062 0.000 0.780 237 S HN 0.692 nan 8.310 nan 0.000 0.514 238 R N 0.452 121.022 120.500 0.117 0.000 2.673 238 R HA 0.831 5.172 4.340 0.001 0.000 0.281 238 R C -1.139 175.242 176.300 0.136 0.000 0.991 238 R CA -0.312 55.761 56.100 -0.045 0.000 0.896 238 R CB 2.273 32.280 30.300 -0.489 0.000 1.201 238 R HN 0.264 nan 8.270 nan 0.000 0.457 239 A N 1.833 124.694 122.820 0.067 0.000 2.522 239 A HA 0.540 4.861 4.320 0.001 0.000 0.291 239 A C -1.930 175.709 177.584 0.091 0.000 1.039 239 A CA -0.815 51.312 52.037 0.149 0.000 0.643 239 A CB 0.642 19.930 19.000 0.480 0.000 1.310 239 A HN 0.416 nan 8.150 nan 0.000 0.436 240 F N 1.157 121.242 119.950 0.226 0.000 2.384 240 F HA 0.584 5.112 4.527 0.001 0.000 0.338 240 F C 1.434 177.326 175.800 0.153 0.000 1.103 240 F CA 1.308 59.405 58.000 0.162 0.000 1.157 240 F CB 1.295 40.367 39.000 0.120 0.000 1.167 240 F HN 1.770 nan 8.300 nan 0.000 0.529 241 G N 1.465 110.468 108.800 0.337 0.000 2.498 241 G HA2 0.209 4.169 3.960 0.001 0.000 0.245 241 G HA3 0.209 4.169 3.960 0.001 0.000 0.245 241 G C 0.615 175.626 174.900 0.185 0.000 1.204 241 G CA -0.038 45.204 45.100 0.237 0.000 0.933 241 G HN 1.886 nan 8.290 nan 0.000 0.574 242 G N -0.231 108.674 108.800 0.174 0.000 2.323 242 G HA2 -0.154 3.806 3.960 0.001 0.000 0.292 242 G HA3 -0.154 3.806 3.960 0.001 0.000 0.292 242 G C 1.049 175.982 174.900 0.055 0.000 1.040 242 G CA 1.576 46.763 45.100 0.144 0.000 0.942 242 G HN 1.565 nan 8.290 nan 0.000 0.506 243 K N -0.441 119.957 120.400 -0.004 0.000 2.032 243 K HA -0.227 4.094 4.320 0.001 0.000 0.218 243 K C 1.373 177.912 176.600 -0.103 0.000 1.054 243 K CA 2.096 58.349 56.287 -0.056 0.000 0.941 243 K CB -0.129 32.316 32.500 -0.092 0.000 0.720 243 K HN 0.324 nan 8.250 nan 0.000 0.449 244 D N -0.084 120.168 120.400 -0.246 0.000 2.346 244 D HA 0.051 4.692 4.640 0.001 0.000 0.248 244 D C 0.740 177.106 176.300 0.110 0.000 1.173 244 D CA 0.477 54.360 54.000 -0.196 0.000 0.878 244 D CB 0.289 40.772 40.800 -0.528 0.000 0.919 244 D HN 0.293 nan 8.370 nan 0.000 0.513 245 L N -1.236 120.069 121.223 0.137 0.000 3.076 245 L HA 0.159 4.500 4.340 0.001 0.000 0.271 245 L C 0.996 177.954 176.870 0.147 0.000 1.152 245 L CA -0.293 54.711 54.840 0.272 0.000 0.996 245 L CB 0.495 42.710 42.059 0.260 0.000 1.453 245 L HN -0.249 nan 8.230 nan 0.000 0.571 249 G N 0.088 108.960 108.800 0.120 0.000 2.253 249 G HA2 -0.239 3.722 3.960 0.001 0.000 0.209 249 G HA3 -0.239 3.722 3.960 0.001 0.000 0.209 249 G C -0.297 174.632 174.900 0.048 0.000 0.997 249 G CA -0.285 44.860 45.100 0.075 0.000 0.640 249 G HN 0.162 nan 8.290 nan 0.000 0.496 250 L N 2.931 124.193 121.223 0.065 0.000 2.433 250 L HA 0.697 5.038 4.340 0.001 0.000 0.275 250 L C 0.689 177.567 176.870 0.013 0.000 1.128 250 L CA 0.475 55.343 54.840 0.045 0.000 0.875 250 L CB 0.988 43.093 42.059 0.077 0.000 1.171 250 L HN 0.317 nan 8.230 nan 0.000 0.463 251 S N 3.113 118.795 115.700 -0.031 0.000 2.651 251 S HA 0.471 4.942 4.470 0.001 0.000 0.291 251 S C 0.639 175.179 174.600 -0.101 0.000 1.141 251 S CA -0.394 57.765 58.200 -0.069 0.000 1.027 251 S CB 0.869 64.001 63.200 -0.113 0.000 1.043 251 S HN 0.805 nan 8.310 nan 0.000 0.530 252 N N 1.664 120.311 118.700 -0.088 0.000 2.204 252 N HA 0.129 4.870 4.740 0.001 0.000 0.219 252 N C -0.353 175.069 175.510 -0.147 0.000 1.151 252 N CA -0.351 52.636 53.050 -0.105 0.000 0.867 252 N CB 0.031 38.524 38.487 0.009 0.000 1.043 252 N HN 0.471 nan 8.380 nan 0.000 0.516 253 Q N 2.951 122.643 119.800 -0.180 0.000 2.307 253 Q HA 0.309 4.650 4.340 0.001 0.000 0.261 253 Q C -2.507 173.293 176.000 -0.334 0.000 1.051 253 Q CA -1.932 53.758 55.803 -0.189 0.000 0.911 253 Q CB 0.947 29.600 28.738 -0.142 0.000 1.227 253 Q HN 0.252 nan 8.270 nan 0.000 0.418 254 P HA 0.220 nan 4.420 nan 0.000 0.282 254 P C -0.930 176.200 177.300 -0.283 0.000 1.259 254 P CA -0.441 62.323 63.100 -0.561 0.000 0.826 254 P CB 1.145 32.183 31.700 -1.103 0.000 1.064 255 D N 0.516 120.802 120.400 -0.191 0.000 2.210 255 D HA 0.329 4.970 4.640 0.001 0.000 0.249 255 D C -0.311 175.996 176.300 0.013 0.000 1.078 255 D CA -0.081 53.911 54.000 -0.013 0.000 0.875 255 D CB 1.538 42.408 40.800 0.117 0.000 1.175 255 D HN 0.031 nan 8.370 nan 0.000 0.440 256 V N 2.861 122.792 119.914 0.028 0.000 2.680 256 V HA 0.533 4.654 4.120 0.001 0.000 0.309 256 V C 0.045 176.175 176.094 0.061 0.000 1.052 256 V CA -0.845 61.489 62.300 0.056 0.000 0.908 256 V CB 2.440 34.297 31.823 0.057 0.000 1.001 256 V HN 0.425 nan 8.190 nan 0.000 0.431 257 R N 2.707 123.250 120.500 0.072 0.000 2.515 257 R HA 0.693 5.034 4.340 0.001 0.000 0.291 257 R C -2.155 174.187 176.300 0.069 0.000 1.046 257 R CA -0.394 55.742 56.100 0.059 0.000 0.914 257 R CB 2.156 32.485 30.300 0.049 0.000 1.191 257 R HN 0.541 nan 8.270 nan 0.000 0.435 258 V N 5.267 125.218 119.914 0.061 0.000 2.370 258 V HA 0.394 4.515 4.120 0.001 0.000 0.279 258 V C -0.245 175.910 176.094 0.102 0.000 1.029 258 V CA -0.639 61.709 62.300 0.079 0.000 0.870 258 V CB 1.399 33.238 31.823 0.026 0.000 0.984 258 V HN 0.547 nan 8.190 nan 0.000 0.451 259 V N 6.753 126.734 119.914 0.113 0.000 2.628 259 V HA 0.604 4.725 4.120 0.001 0.000 0.306 259 V C 0.058 176.174 176.094 0.036 0.000 1.045 259 V CA -0.842 61.496 62.300 0.064 0.000 0.905 259 V CB 1.940 33.767 31.823 0.006 0.000 0.997 259 V HN 0.914 nan 8.190 nan 0.000 0.436 260 R N 4.250 124.728 120.500 -0.035 0.000 2.298 260 R HA 0.465 4.806 4.340 0.001 0.000 0.310 260 R C -0.786 175.188 176.300 -0.543 0.000 1.068 260 R CA -0.497 55.443 56.100 -0.267 0.000 0.957 260 R CB 1.429 31.609 30.300 -0.201 0.000 1.003 260 R HN 0.644 nan 8.270 nan 0.000 0.454 261 V N 4.143 123.671 119.914 -0.644 0.000 2.405 261 V HA 0.044 4.165 4.120 0.001 0.000 0.264 261 V C 0.954 176.730 176.094 -0.529 0.000 1.048 261 V CA -0.160 61.628 62.300 -0.854 0.000 0.966 261 V CB 0.494 31.855 31.823 -0.770 0.000 1.015 261 V HN 0.890 nan 8.190 nan 0.000 0.477 262 T N 3.222 117.566 114.554 -0.350 0.000 2.912 262 T HA 0.423 4.774 4.350 0.001 0.000 0.280 262 T C -1.710 173.004 174.700 0.024 0.000 0.989 262 T CA -2.072 60.001 62.100 -0.044 0.000 0.995 262 T CB 1.726 70.662 68.868 0.113 0.000 1.077 262 T HN 0.340 nan 8.240 nan 0.000 0.531 263 P HA -0.057 nan 4.420 nan 0.000 0.219 263 P C 1.239 178.575 177.300 0.061 0.000 1.146 263 P CA 0.951 64.071 63.100 0.033 0.000 0.808 263 P CB 0.021 31.732 31.700 0.018 0.000 0.779 264 Q N -2.299 117.536 119.800 0.058 0.000 2.389 264 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 264 Q C 0.560 176.560 176.000 0.000 0.000 0.944 264 Q CA 0.487 56.301 55.803 0.018 0.000 0.908 264 Q CB -0.705 28.014 28.738 -0.033 0.000 1.002 264 Q HN 0.482 nan 8.270 nan 0.000 0.493 265 H N 0.969 120.029 119.070 -0.016 0.000 3.026 265 H HA 0.081 4.638 4.556 0.001 0.000 0.289 265 H C 0.732 176.195 175.328 0.225 0.000 1.022 265 H CA 0.315 56.376 56.048 0.022 0.000 1.477 265 H CB 0.835 30.459 29.762 -0.231 0.000 1.510 265 H HN 0.126 nan 8.280 nan 0.000 0.535 266 R N 2.323 122.988 120.500 0.276 0.000 2.142 266 R HA 0.138 4.479 4.340 0.001 0.000 0.204 266 R C 0.542 176.971 176.300 0.215 0.000 1.059 266 R CA 0.252 56.517 56.100 0.276 0.000 1.055 266 R CB 0.580 30.976 30.300 0.160 0.000 0.976 266 R HN 0.418 nan 8.270 nan 0.000 0.483 270 L N 5.956 127.173 121.223 -0.010 0.000 2.282 270 L HA 0.938 5.279 4.340 0.001 0.000 0.288 270 L C 0.205 177.113 176.870 0.065 0.000 1.033 270 L CA 0.062 54.929 54.840 0.045 0.000 0.807 270 L CB 1.632 43.654 42.059 -0.062 0.000 1.209 270 L HN 0.714 nan 8.230 nan 0.000 0.423 271 A N 0.978 123.915 122.820 0.195 0.000 2.612 271 A HA 0.786 5.106 4.320 0.001 0.000 0.293 271 A C -0.317 177.312 177.584 0.075 0.000 1.075 271 A CA -0.380 51.660 52.037 0.004 0.000 0.680 271 A CB 1.226 19.991 19.000 -0.393 0.000 1.279 271 A HN 0.612 nan 8.150 nan 0.000 0.411 272 T N -1.379 113.145 114.554 -0.051 0.000 2.788 272 T HA 0.411 4.762 4.350 0.001 0.000 0.280 272 T C 0.691 175.388 174.700 -0.005 0.000 0.984 272 T CA 0.422 62.536 62.100 0.024 0.000 0.972 272 T CB 0.684 69.570 68.868 0.030 0.000 1.039 272 T HN 0.756 nan 8.240 nan 0.000 0.530 273 D N -0.431 120.021 120.400 0.087 0.000 2.351 273 D HA 0.003 4.643 4.640 0.001 0.000 0.216 273 D C 1.992 178.311 176.300 0.031 0.000 0.968 273 D CA 0.950 55.018 54.000 0.114 0.000 0.899 273 D CB -1.014 39.846 40.800 0.101 0.000 0.907 273 D HN 0.740 nan 8.370 nan 0.000 0.514 274 G N 0.303 109.095 108.800 -0.013 0.000 2.470 274 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 274 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 274 G C 1.403 176.249 174.900 -0.089 0.000 1.121 274 G CA 0.964 46.050 45.100 -0.023 0.000 0.766 274 G HN 0.386 nan 8.290 nan 0.000 0.553 275 L N -1.831 119.251 121.223 -0.234 0.000 2.269 275 L HA 0.389 4.730 4.340 0.001 0.000 0.200 275 L C 2.356 179.060 176.870 -0.278 0.000 1.069 275 L CA 0.663 55.270 54.840 -0.389 0.000 0.804 275 L CB -0.538 41.053 42.059 -0.779 0.000 0.987 275 L HN 0.329 nan 8.230 nan 0.000 0.468 276 W N 0.229 121.548 121.300 0.031 0.000 2.425 276 W HA -0.093 4.567 4.660 0.001 0.000 0.277 276 W C 1.820 178.353 176.519 0.024 0.000 1.231 276 W CA 0.270 57.637 57.345 0.038 0.000 1.248 276 W CB -0.209 29.220 29.460 -0.053 0.000 1.117 276 W HN 0.160 nan 8.180 nan 0.000 0.568 277 D N 0.154 120.670 120.400 0.195 0.000 2.309 277 D HA -0.061 4.580 4.640 0.001 0.000 0.212 277 D C 0.976 177.341 176.300 0.109 0.000 0.968 277 D CA 0.888 54.964 54.000 0.126 0.000 0.882 277 D CB -0.206 40.643 40.800 0.082 0.000 0.918 277 D HN -0.055 nan 8.370 nan 0.000 0.503 281 A N 1.444 124.082 122.820 -0.302 0.000 1.883 281 A HA 0.260 4.581 4.320 0.001 0.000 0.217 281 A C 2.407 179.864 177.584 -0.212 0.000 1.186 281 A CA 2.603 54.277 52.037 -0.605 0.000 0.624 281 A CB -1.738 16.457 19.000 -1.341 0.000 0.822 281 A HN 1.873 nan 8.150 nan 0.000 0.444 282 A N -0.866 121.847 122.820 -0.178 0.000 1.902 282 A HA -0.232 4.089 4.320 0.001 0.000 0.217 282 A C 2.131 179.700 177.584 -0.025 0.000 1.181 282 A CA 1.744 53.725 52.037 -0.094 0.000 0.623 282 A CB -0.603 18.347 19.000 -0.082 0.000 0.818 282 A HN 0.677 nan 8.150 nan 0.000 0.443 283 Q N -0.734 119.073 119.800 0.012 0.000 2.084 283 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 283 Q C 2.453 178.484 176.000 0.052 0.000 0.978 283 Q CA 1.360 57.186 55.803 0.037 0.000 0.844 283 Q CB -0.379 28.393 28.738 0.057 0.000 0.898 283 Q HN 0.695 nan 8.270 nan 0.000 0.426 284 A N 0.341 123.227 122.820 0.110 0.000 1.873 284 A HA -0.135 4.186 4.320 0.001 0.000 0.215 284 A C 2.342 179.961 177.584 0.059 0.000 1.186 284 A CA 1.318 53.419 52.037 0.107 0.000 0.616 284 A CB -0.747 18.425 19.000 0.286 0.000 0.823 284 A HN 0.206 nan 8.150 nan 0.000 0.442 285 V N 0.229 120.168 119.914 0.041 0.000 2.295 285 V HA -0.301 3.820 4.120 0.001 0.000 0.246 285 V C 2.563 178.673 176.094 0.027 0.000 1.049 285 V CA 2.437 64.742 62.300 0.008 0.000 1.024 285 V CB -0.773 31.031 31.823 -0.031 0.000 0.648 285 V HN 0.815 nan 8.190 nan 0.000 0.447 286 E N 0.203 120.413 120.200 0.017 0.000 2.038 286 E HA -0.243 4.108 4.350 0.001 0.000 0.195 286 E C 2.205 178.821 176.600 0.027 0.000 1.000 286 E CA 2.008 58.419 56.400 0.019 0.000 0.803 286 E CB -0.228 29.475 29.700 0.007 0.000 0.750 286 E HN 0.602 nan 8.360 nan 0.000 0.448 287 I N 1.530 122.113 120.570 0.021 0.000 2.163 287 I HA -0.211 3.960 4.170 0.001 0.000 0.243 287 I C 1.698 177.836 176.117 0.035 0.000 1.085 287 I CA 0.598 61.906 61.300 0.014 0.000 1.347 287 I CB -0.526 37.474 38.000 -0.001 0.000 1.044 287 I HN 0.170 nan 8.210 nan 0.000 0.408 291 A N 1.826 124.637 122.820 -0.016 0.000 1.892 291 A HA -0.213 4.107 4.320 0.001 0.000 0.218 291 A C 1.987 179.519 177.584 -0.086 0.000 1.188 291 A CA 1.862 53.874 52.037 -0.041 0.000 0.631 291 A CB -0.686 18.301 19.000 -0.021 0.000 0.822 291 A HN 0.433 nan 8.150 nan 0.000 0.447 292 R N -0.896 119.521 120.500 -0.137 0.000 2.080 292 R HA -0.242 4.099 4.340 0.001 0.000 0.236 292 R C 2.449 178.632 176.300 -0.195 0.000 1.137 292 R CA 2.061 57.990 56.100 -0.285 0.000 0.943 292 R CB -0.346 29.571 30.300 -0.638 0.000 0.846 292 R HN 0.564 nan 8.270 nan 0.000 0.431 293 Q N 1.089 120.806 119.800 -0.139 0.000 2.197 293 Q HA -0.191 4.150 4.340 0.001 0.000 0.207 293 Q C 0.585 176.538 176.000 -0.077 0.000 0.984 293 Q CA 2.088 57.836 55.803 -0.093 0.000 0.869 293 Q CB 0.036 28.740 28.738 -0.057 0.000 0.906 293 Q HN 0.508 nan 8.270 nan 0.000 0.426 294 E N -1.774 118.382 120.200 -0.073 0.000 2.465 294 E HA 0.270 4.621 4.350 0.001 0.000 0.195 294 E C 0.407 176.967 176.600 -0.067 0.000 1.028 294 E CA 0.244 56.608 56.400 -0.060 0.000 0.899 294 E CB 0.327 29.998 29.700 -0.049 0.000 1.032 294 E HN 0.492 nan 8.360 nan 0.000 0.468 295 G N 2.262 111.010 108.800 -0.086 0.000 2.160 295 G HA2 -0.341 3.620 3.960 0.001 0.000 0.251 295 G HA3 -0.341 3.620 3.960 0.001 0.000 0.251 295 G C 0.160 175.013 174.900 -0.077 0.000 1.008 295 G CA 0.239 45.288 45.100 -0.085 0.000 0.724 295 G HN 0.171 nan 8.290 nan 0.000 0.514 296 R N -0.466 119.987 120.500 -0.079 0.000 2.596 296 R HA 0.364 4.705 4.340 0.001 0.000 0.267 296 R C 0.241 176.497 176.300 -0.073 0.000 1.026 296 R CA -0.919 55.137 56.100 -0.073 0.000 1.087 296 R CB 0.401 30.658 30.300 -0.070 0.000 1.132 296 R HN 0.126 nan 8.270 nan 0.000 0.531 297 N N 2.472 121.127 118.700 -0.075 0.000 2.406 297 N HA 0.005 4.746 4.740 0.001 0.000 0.274 297 N C -1.941 173.536 175.510 -0.055 0.000 1.249 297 N CA -1.442 51.571 53.050 -0.062 0.000 0.951 297 N CB 0.940 39.373 38.487 -0.090 0.000 1.241 297 N HN 0.274 nan 8.380 nan 0.000 0.485 298 P HA -0.140 nan 4.420 nan 0.000 0.215 298 P C 0.806 178.118 177.300 0.020 0.000 1.157 298 P CA 1.603 64.746 63.100 0.073 0.000 0.874 298 P CB 0.199 32.073 31.700 0.289 0.000 0.790 299 A N -0.496 122.337 122.820 0.022 0.000 1.930 299 A HA -0.244 4.077 4.320 0.001 0.000 0.217 299 A C 2.385 179.934 177.584 -0.058 0.000 1.175 299 A CA 1.607 53.645 52.037 0.003 0.000 0.627 299 A CB -1.366 17.663 19.000 0.048 0.000 0.815 299 A HN 0.199 nan 8.150 nan 0.000 0.443 300 Q N -0.569 119.100 119.800 -0.218 0.000 2.123 300 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 300 Q C 2.170 177.922 176.000 -0.413 0.000 0.966 300 Q CA 1.253 56.639 55.803 -0.696 0.000 0.845 300 Q CB -0.306 27.909 28.738 -0.873 0.000 0.907 300 Q HN 0.595 nan 8.270 nan 0.000 0.439 301 A N 0.979 123.663 122.820 -0.226 0.000 1.883 301 A HA -0.177 4.144 4.320 0.001 0.000 0.217 301 A C 2.047 179.563 177.584 -0.113 0.000 1.186 301 A CA 1.208 53.158 52.037 -0.145 0.000 0.624 301 A CB -0.763 18.186 19.000 -0.085 0.000 0.822 301 A HN 0.450 nan 8.150 nan 0.000 0.444 302 L N -0.627 120.539 121.223 -0.096 0.000 2.046 302 L HA -0.177 4.164 4.340 0.001 0.000 0.208 302 L C 2.544 179.363 176.870 -0.086 0.000 1.077 302 L CA 1.200 55.985 54.840 -0.091 0.000 0.747 302 L CB -0.488 41.505 42.059 -0.109 0.000 0.896 302 L HN 0.273 nan 8.230 nan 0.000 0.432 303 V N -0.839 119.041 119.914 -0.057 0.000 2.323 303 V HA -0.152 3.969 4.120 0.001 0.000 0.244 303 V C 1.414 177.507 176.094 -0.002 0.000 1.041 303 V CA 1.071 63.384 62.300 0.021 0.000 1.025 303 V CB -0.393 31.586 31.823 0.259 0.000 0.656 303 V HN 0.402 nan 8.190 nan 0.000 0.451 307 L N 1.747 122.973 121.223 0.005 0.000 2.083 307 L HA 0.053 4.394 4.340 0.001 0.000 0.209 307 L C 2.982 179.859 176.870 0.013 0.000 1.083 307 L CA 1.730 56.581 54.840 0.018 0.000 0.752 307 L CB -0.493 41.587 42.059 0.034 0.000 0.899 307 L HN 0.402 nan 8.230 nan 0.000 0.433 308 A N -0.062 122.761 122.820 0.005 0.000 1.902 308 A HA -0.254 4.066 4.320 0.001 0.000 0.217 308 A C 2.194 179.781 177.584 0.005 0.000 1.181 308 A CA 1.890 53.929 52.037 0.003 0.000 0.623 308 A CB -0.463 18.534 19.000 -0.004 0.000 0.818 308 A HN 0.381 nan 8.150 nan 0.000 0.443 309 E N -0.096 120.106 120.200 0.004 0.000 2.077 309 E HA -0.192 4.159 4.350 0.001 0.000 0.193 309 E C 2.146 178.753 176.600 0.011 0.000 0.989 309 E CA 1.608 58.013 56.400 0.007 0.000 0.800 309 E CB -0.273 29.431 29.700 0.008 0.000 0.746 309 E HN 0.556 nan 8.360 nan 0.000 0.452 310 Q N 0.138 119.945 119.800 0.013 0.000 2.084 310 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 310 Q C 2.249 178.259 176.000 0.017 0.000 0.978 310 Q CA 1.595 57.408 55.803 0.017 0.000 0.844 310 Q CB -0.239 28.511 28.738 0.019 0.000 0.898 310 Q HN 0.556 nan 8.270 nan 0.000 0.426 311 Q N -0.124 119.685 119.800 0.015 0.000 2.050 311 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 311 Q C 2.196 178.204 176.000 0.013 0.000 0.980 311 Q CA 1.425 57.237 55.803 0.015 0.000 0.840 311 Q CB -0.267 28.479 28.738 0.014 0.000 0.898 311 Q HN 0.195 nan 8.270 nan 0.000 0.424 312 S N 0.282 115.989 115.700 0.011 0.000 2.419 312 S HA -0.132 4.339 4.470 0.001 0.000 0.235 312 S C 1.595 176.202 174.600 0.010 0.000 1.019 312 S CA 1.106 59.312 58.200 0.009 0.000 0.982 312 S CB 0.013 63.217 63.200 0.008 0.000 0.789 312 S HN 0.272 nan 8.310 nan 0.000 0.490 313 R N 0.458 120.965 120.500 0.012 0.000 2.334 313 R HA 0.287 4.628 4.340 0.001 0.000 0.216 313 R C 0.422 176.730 176.300 0.014 0.000 0.905 313 R CA 0.117 56.225 56.100 0.013 0.000 1.064 313 R CB 0.004 30.313 30.300 0.015 0.000 1.046 313 R HN 0.324 nan 8.270 nan 0.000 0.508 314 N N 1.127 119.836 118.700 0.014 0.000 2.776 314 N HA -0.155 4.586 4.740 0.001 0.000 0.250 314 N C -0.909 174.612 175.510 0.018 0.000 1.112 314 N CA 0.833 53.892 53.050 0.015 0.000 0.733 314 N CB -0.311 38.184 38.487 0.014 0.000 1.097 314 N HN 0.268 nan 8.380 nan 0.000 0.558 315 Q N 0.501 120.313 119.800 0.020 0.000 2.271 315 Q HA 0.263 4.604 4.340 0.001 0.000 0.258 315 Q C -0.145 175.870 176.000 0.025 0.000 0.936 315 Q CA -0.073 55.745 55.803 0.024 0.000 0.909 315 Q CB 1.842 30.595 28.738 0.025 0.000 1.253 315 Q HN 0.181 nan 8.270 nan 0.000 0.440 316 S N 1.548 117.265 115.700 0.028 0.000 2.510 316 S HA 0.392 4.863 4.470 0.001 0.000 0.279 316 S C -0.255 174.365 174.600 0.032 0.000 1.284 316 S CA -0.390 57.827 58.200 0.029 0.000 1.059 316 S CB 0.170 63.387 63.200 0.029 0.000 0.901 316 S HN 0.574 nan 8.310 nan 0.000 0.491 317 A N 4.305 127.145 122.820 0.032 0.000 2.371 317 A HA 0.404 4.724 4.320 0.001 0.000 0.257 317 A C 0.254 177.861 177.584 0.039 0.000 1.089 317 A CA -0.606 51.451 52.037 0.034 0.000 0.794 317 A CB 0.280 19.299 19.000 0.032 0.000 1.029 317 A HN 0.898 nan 8.150 nan 0.000 0.488 318 D N 0.776 121.200 120.400 0.040 0.000 2.411 318 D HA 0.119 4.760 4.640 0.001 0.000 0.251 318 D C 0.019 176.348 176.300 0.049 0.000 1.201 318 D CA -0.282 53.748 54.000 0.049 0.000 0.996 318 D CB 0.455 41.287 40.800 0.053 0.000 1.101 318 D HN 0.442 nan 8.370 nan 0.000 0.504 319 N N 0.135 118.871 118.700 0.060 0.000 2.454 319 N HA 0.182 4.923 4.740 0.001 0.000 0.254 319 N C -0.555 174.981 175.510 0.044 0.000 1.228 319 N CA 0.445 53.532 53.050 0.061 0.000 0.900 319 N CB 0.356 38.892 38.487 0.081 0.000 1.089 319 N HN 0.314 nan 8.380 nan 0.000 0.449 320 I N 0.745 121.337 120.570 0.037 0.000 2.499 320 I HA 0.263 4.434 4.170 0.001 0.000 0.288 320 I C -0.395 175.733 176.117 0.019 0.000 1.048 320 I CA -0.498 60.807 61.300 0.008 0.000 1.062 320 I CB 2.170 40.173 38.000 0.005 0.000 1.238 320 I HN 0.167 nan 8.210 nan 0.000 0.426 321 T N 4.482 119.030 114.554 -0.010 0.000 2.921 321 T HA 0.795 5.146 4.350 0.001 0.000 0.297 321 T C -0.514 174.141 174.700 -0.074 0.000 1.013 321 T CA -0.515 61.584 62.100 -0.000 0.000 0.990 321 T CB 2.073 70.992 68.868 0.085 0.000 1.023 321 T HN 0.736 nan 8.240 nan 0.000 0.447 325 V N 3.165 122.709 119.914 -0.618 0.000 2.443 325 V HA 0.617 4.738 4.120 0.001 0.000 0.293 325 V C -1.096 174.488 176.094 -0.849 0.000 1.021 325 V CA -0.777 61.136 62.300 -0.646 0.000 0.848 325 V CB 1.141 32.327 31.823 -1.061 0.000 0.998 325 V HN 0.902 nan 8.190 nan 0.000 0.424 326 F N 4.584 124.360 119.950 -0.289 0.000 2.388 326 F HA 0.633 5.161 4.527 0.002 0.000 0.358 326 F C 0.201 175.917 175.800 -0.140 0.000 1.122 326 F CA -0.580 57.283 58.000 -0.229 0.000 1.056 326 F CB 0.986 39.950 39.000 -0.061 0.000 1.155 326 F HN 0.317 nan 8.300 nan 0.000 0.461 327 F N 2.755 122.836 119.950 0.218 0.000 2.490 327 F HA 0.401 4.928 4.527 0.001 0.000 0.336 327 F C 0.570 176.488 175.800 0.197 0.000 1.178 327 F CA -0.283 57.839 58.000 0.203 0.000 1.301 327 F CB 0.509 39.586 39.000 0.128 0.000 1.175 327 F HN 0.349 nan 8.300 nan 0.000 0.593 328 K N 0.000 120.628 120.400 0.380 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.425 56.287 0.230 0.000 0.838 328 K CB 0.000 32.606 32.500 0.176 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543