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 1dea_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 R N 2.718 123.233 120.500 0.026 0.000 2.474 2 R HA 0.801 5.144 4.340 0.004 0.000 0.295 2 R C -1.301 174.813 176.300 -0.311 0.000 0.980 2 R CA -0.741 55.337 56.100 -0.037 0.000 0.934 2 R CB 2.114 32.398 30.300 -0.027 0.000 1.101 2 R HN 0.705 nan 8.270 nan 0.000 0.469 3 L N 3.753 124.602 121.223 -0.624 0.000 2.381 3 L HA 0.484 4.827 4.340 0.004 0.000 0.274 3 L C -1.234 175.302 176.870 -0.557 0.000 0.988 3 L CA -0.827 53.554 54.840 -0.765 0.000 0.824 3 L CB 1.471 42.721 42.059 -1.349 0.000 1.263 3 L HN 0.507 nan 8.230 nan 0.000 0.410 4 I N 6.725 126.984 120.570 -0.519 0.000 2.330 4 I HA 0.347 4.519 4.170 0.004 0.000 0.286 4 I C -2.264 173.618 176.117 -0.391 0.000 1.025 4 I CA -2.483 58.491 61.300 -0.544 0.000 1.197 4 I CB 0.893 38.283 38.000 -1.017 0.000 1.358 4 I HN 0.398 nan 8.210 nan 0.000 0.467 5 P HA 0.428 nan 4.420 nan 0.000 0.284 5 P C -0.541 176.679 177.300 -0.134 0.000 1.432 5 P CA -0.181 62.823 63.100 -0.161 0.000 0.929 5 P CB 1.042 32.693 31.700 -0.082 0.000 1.158 6 L N 2.103 123.245 121.223 -0.135 0.000 2.347 6 L HA 0.489 4.831 4.340 0.004 0.000 0.268 6 L C 1.751 178.590 176.870 -0.051 0.000 1.019 6 L CA -0.533 54.255 54.840 -0.085 0.000 0.806 6 L CB 0.722 42.728 42.059 -0.087 0.000 1.339 6 L HN 0.107 nan 8.230 nan 0.000 0.463 7 T N -2.052 112.486 114.554 -0.026 0.000 3.004 7 T HA 0.040 4.393 4.350 0.004 0.000 0.243 7 T C 0.513 175.206 174.700 -0.012 0.000 1.020 7 T CA 0.736 62.826 62.100 -0.017 0.000 1.145 7 T CB 0.115 68.980 68.868 -0.006 0.000 0.876 7 T HN 0.773 nan 8.240 nan 0.000 0.449 8 T N -0.959 113.593 114.554 -0.005 0.000 2.942 8 T HA 0.773 5.126 4.350 0.004 0.000 0.289 8 T C 1.450 176.152 174.700 0.003 0.000 1.044 8 T CA -0.300 61.801 62.100 0.001 0.000 1.023 8 T CB 1.779 70.652 68.868 0.009 0.000 1.123 8 T HN 0.018 nan 8.240 nan 0.000 0.512 9 A N 0.358 123.181 122.820 0.006 0.000 1.978 9 A HA -0.050 4.272 4.320 0.004 0.000 0.220 9 A C 2.176 179.770 177.584 0.018 0.000 1.170 9 A CA 1.978 54.021 52.037 0.009 0.000 0.636 9 A CB -1.131 17.878 19.000 0.015 0.000 0.810 9 A HN 0.940 nan 8.150 nan 0.000 0.448 10 E N -0.035 120.178 120.200 0.021 0.000 2.077 10 E HA -0.189 4.163 4.350 0.004 0.000 0.193 10 E C 2.204 178.827 176.600 0.039 0.000 0.989 10 E CA 1.702 58.118 56.400 0.027 0.000 0.800 10 E CB -0.261 29.454 29.700 0.025 0.000 0.746 10 E HN 0.742 nan 8.360 nan 0.000 0.452 11 Q N -0.677 119.147 119.800 0.040 0.000 2.079 11 Q HA -0.109 4.234 4.340 0.004 0.000 0.200 11 Q C 2.245 178.301 176.000 0.093 0.000 0.974 11 Q CA 1.435 57.276 55.803 0.064 0.000 0.840 11 Q CB 0.012 28.780 28.738 0.049 0.000 0.898 11 Q HN 0.179 nan 8.270 nan 0.000 0.430 12 V N 0.488 120.435 119.914 0.055 0.000 2.287 12 V HA -0.241 3.882 4.120 0.004 0.000 0.248 12 V C 2.221 178.372 176.094 0.095 0.000 1.053 12 V CA 2.066 64.401 62.300 0.058 0.000 1.027 12 V CB -1.194 30.628 31.823 -0.001 0.000 0.646 12 V HN 0.561 nan 8.190 nan 0.000 0.447 13 G N -0.618 108.214 108.800 0.053 0.000 2.446 13 G HA2 -0.321 3.642 3.960 0.004 0.000 0.217 13 G HA3 -0.321 3.642 3.960 0.004 0.000 0.217 13 G C 1.642 176.577 174.900 0.058 0.000 1.168 13 G CA 1.188 46.308 45.100 0.033 0.000 0.771 13 G HN 0.422 nan 8.290 nan 0.000 0.551 14 K N -0.510 119.935 120.400 0.075 0.000 2.097 14 K HA -0.038 4.285 4.320 0.004 0.000 0.205 14 K C 1.909 178.561 176.600 0.086 0.000 1.050 14 K CA 0.838 57.166 56.287 0.068 0.000 0.938 14 K CB -0.429 32.109 32.500 0.063 0.000 0.718 14 K HN 0.507 nan 8.250 nan 0.000 0.442 15 W N 0.467 121.766 121.300 -0.003 0.000 2.379 15 W HA -0.117 4.544 4.660 0.003 0.000 0.307 15 W C 1.940 178.473 176.519 0.024 0.000 1.200 15 W CA 2.087 59.435 57.345 0.004 0.000 1.297 15 W CB -0.357 29.091 29.460 -0.020 0.000 1.140 15 W HN 0.098 nan 8.180 nan 0.000 0.507 16 A N 0.684 123.701 122.820 0.328 0.000 1.865 16 A HA -0.156 4.167 4.320 0.004 0.000 0.217 16 A C 2.058 179.683 177.584 0.068 0.000 1.191 16 A CA 2.764 54.937 52.037 0.226 0.000 0.623 16 A CB -1.610 17.470 19.000 0.133 0.000 0.826 16 A HN 0.395 nan 8.150 nan 0.000 0.444 17 A N -0.424 122.409 122.820 0.022 0.000 1.902 17 A HA -0.191 4.132 4.320 0.004 0.000 0.217 17 A C 2.284 179.845 177.584 -0.038 0.000 1.181 17 A CA 1.869 53.908 52.037 0.004 0.000 0.623 17 A CB -0.544 18.470 19.000 0.023 0.000 0.818 17 A HN 0.583 nan 8.150 nan 0.000 0.443 18 R N -1.319 119.124 120.500 -0.095 0.000 2.081 18 R HA -0.207 4.135 4.340 0.004 0.000 0.235 18 R C 2.239 178.404 176.300 -0.225 0.000 1.131 18 R CA 1.751 57.750 56.100 -0.168 0.000 0.960 18 R CB -0.585 29.581 30.300 -0.223 0.000 0.856 18 R HN 0.799 nan 8.270 nan 0.000 0.436 19 H N 0.417 119.245 119.070 -0.404 0.000 2.353 19 H HA -0.090 4.468 4.556 0.004 0.000 0.300 19 H C 2.077 177.304 175.328 -0.169 0.000 1.090 19 H CA 1.961 57.781 56.048 -0.379 0.000 1.327 19 H CB 0.030 29.502 29.762 -0.482 0.000 1.383 19 H HN 0.255 nan 8.280 nan 0.000 0.508 20 I N 0.266 120.758 120.570 -0.130 0.000 2.226 20 I HA -0.245 3.928 4.170 0.004 0.000 0.245 20 I C 2.640 178.618 176.117 -0.231 0.000 1.100 20 I CA 0.804 62.026 61.300 -0.131 0.000 1.374 20 I CB -0.183 37.821 38.000 0.007 0.000 1.057 20 I HN 0.094 nan 8.210 nan 0.000 0.413 21 V N 1.104 120.909 119.914 -0.182 0.000 2.343 21 V HA -0.284 3.839 4.120 0.004 0.000 0.247 21 V C 1.932 177.881 176.094 -0.242 0.000 1.051 21 V CA 2.253 64.428 62.300 -0.207 0.000 1.036 21 V CB -0.968 30.775 31.823 -0.133 0.000 0.654 21 V HN 0.471 nan 8.190 nan 0.000 0.451 22 N N -0.420 118.138 118.700 -0.238 0.000 2.188 22 N HA -0.132 4.610 4.740 0.004 0.000 0.184 22 N C 2.035 177.409 175.510 -0.227 0.000 1.018 22 N CA 0.806 53.728 53.050 -0.212 0.000 0.858 22 N CB -0.081 38.284 38.487 -0.203 0.000 0.989 22 N HN 0.293 nan 8.380 nan 0.000 0.426 23 R N 0.828 121.141 120.500 -0.313 0.000 2.075 23 R HA 0.021 4.364 4.340 0.004 0.000 0.232 23 R C 2.110 178.185 176.300 -0.375 0.000 1.126 23 R CA 0.767 56.718 56.100 -0.248 0.000 0.963 23 R CB -0.799 29.389 30.300 -0.186 0.000 0.858 23 R HN 0.355 nan 8.270 nan 0.000 0.435 24 I N 1.468 121.630 120.570 -0.680 0.000 2.179 24 I HA -0.277 3.895 4.170 0.004 0.000 0.242 24 I C 1.751 177.701 176.117 -0.278 0.000 1.088 24 I CA 1.210 62.046 61.300 -0.774 0.000 1.357 24 I CB -0.360 37.196 38.000 -0.740 0.000 1.051 24 I HN 0.105 nan 8.210 nan 0.000 0.409 25 N N 1.094 119.661 118.700 -0.222 0.000 2.188 25 N HA -0.101 4.641 4.740 0.004 0.000 0.184 25 N C 1.854 177.327 175.510 -0.062 0.000 1.018 25 N CA 1.530 54.507 53.050 -0.122 0.000 0.858 25 N CB -0.373 38.039 38.487 -0.124 0.000 0.989 25 N HN 0.343 nan 8.380 nan 0.000 0.426 26 A N 0.036 122.824 122.820 -0.053 0.000 1.969 26 A HA -0.083 4.240 4.320 0.004 0.000 0.218 26 A C 2.052 179.661 177.584 0.043 0.000 1.169 26 A CA 0.720 52.752 52.037 -0.008 0.000 0.635 26 A CB -0.799 18.202 19.000 0.002 0.000 0.810 26 A HN 0.288 nan 8.150 nan 0.000 0.445 27 F N -0.006 119.897 119.950 -0.079 0.000 2.206 27 F HA 0.025 4.553 4.527 0.001 0.000 0.298 27 F C 0.553 176.332 175.800 -0.035 0.000 1.090 27 F CA 1.384 59.366 58.000 -0.029 0.000 1.323 27 F CB -0.080 38.953 39.000 0.054 0.000 1.028 27 F HN 0.188 nan 8.300 nan 0.000 0.492 28 K N 0.916 121.372 120.400 0.093 0.000 3.974 28 K HA -0.159 4.164 4.320 0.004 0.000 0.280 28 K C -2.532 174.114 176.600 0.078 0.000 0.949 28 K CA 0.217 56.520 56.287 0.026 0.000 0.817 28 K CB -1.843 30.621 32.500 -0.060 0.000 1.535 28 K HN 0.244 nan 8.250 nan 0.000 0.444 29 P HA 0.007 nan 4.420 nan 0.000 0.271 29 P C 0.062 177.411 177.300 0.081 0.000 1.218 29 P CA 0.090 63.408 63.100 0.363 0.000 0.780 29 P CB 1.225 33.196 31.700 0.451 0.000 0.901 30 T N -2.041 112.478 114.554 -0.059 0.000 2.883 30 T HA 0.591 4.944 4.350 0.004 0.000 0.284 30 T C 1.261 175.638 174.700 -0.539 0.000 1.041 30 T CA -0.249 61.621 62.100 -0.383 0.000 1.007 30 T CB 0.940 69.695 68.868 -0.189 0.000 1.220 30 T HN 0.249 nan 8.240 nan 0.000 0.552 31 A N 0.099 122.549 122.820 -0.618 0.000 2.015 31 A HA 0.023 4.346 4.320 0.004 0.000 0.219 31 A C 1.678 179.266 177.584 0.006 0.000 1.163 31 A CA 1.368 53.305 52.037 -0.167 0.000 0.646 31 A CB -0.795 18.208 19.000 0.005 0.000 0.806 31 A HN 0.872 nan 8.150 nan 0.000 0.448 32 D N -1.608 118.778 120.400 -0.023 0.000 2.354 32 D HA 0.051 4.694 4.640 0.004 0.000 0.209 32 D C 0.893 177.240 176.300 0.078 0.000 1.015 32 D CA 0.353 54.372 54.000 0.031 0.000 0.867 32 D CB 0.223 41.025 40.800 0.003 0.000 0.933 32 D HN 0.404 nan 8.370 nan 0.000 0.520 33 R N 1.436 121.992 120.500 0.094 0.000 2.818 33 R HA 0.195 4.538 4.340 0.004 0.000 0.258 33 R C -2.951 173.542 176.300 0.322 0.000 1.797 33 R CA -1.233 54.985 56.100 0.196 0.000 1.532 33 R CB 1.698 32.060 30.300 0.104 0.000 1.413 33 R HN -0.133 nan 8.270 nan 0.000 0.622 34 P HA 0.046 nan 4.420 nan 0.000 0.274 34 P C -0.778 176.683 177.300 0.268 0.000 1.237 34 P CA -0.282 62.997 63.100 0.298 0.000 0.793 34 P CB 0.734 32.562 31.700 0.214 0.000 0.977 35 F N 2.163 122.083 119.950 -0.049 0.000 2.384 35 F HA 0.312 4.843 4.527 0.008 0.000 0.338 35 F C -0.489 175.267 175.800 -0.072 0.000 1.103 35 F CA -0.094 57.668 58.000 -0.398 0.000 1.157 35 F CB 0.826 39.546 39.000 -0.467 0.000 1.167 35 F HN -0.009 nan 8.300 nan 0.000 0.529 36 V N 7.793 127.514 119.914 -0.321 0.000 2.378 36 V HA 0.337 4.460 4.120 0.004 0.000 0.288 36 V C -0.455 175.432 176.094 -0.345 0.000 1.016 36 V CA -0.836 61.303 62.300 -0.268 0.000 0.840 36 V CB 1.397 33.022 31.823 -0.330 0.000 0.994 36 V HN 0.655 nan 8.190 nan 0.000 0.431 37 L N 4.146 125.312 121.223 -0.094 0.000 2.313 37 L HA 0.768 5.110 4.340 0.004 0.000 0.283 37 L C 0.618 177.372 176.870 -0.194 0.000 1.013 37 L CA -0.285 54.533 54.840 -0.036 0.000 0.816 37 L CB 1.639 43.814 42.059 0.194 0.000 1.236 37 L HN 0.793 nan 8.230 nan 0.000 0.419 38 G N 5.349 113.846 108.800 -0.503 0.000 2.348 38 G HA2 0.625 4.588 3.960 0.004 0.000 0.312 38 G HA3 0.625 4.588 3.960 0.004 0.000 0.312 38 G C -0.982 173.677 174.900 -0.401 0.000 1.126 38 G CA -0.413 44.039 45.100 -1.080 0.000 0.865 38 G HN 0.469 nan 8.290 nan 0.000 0.474 39 L N 3.402 124.581 121.223 -0.073 0.000 2.388 39 L HA 0.611 4.954 4.340 0.004 0.000 0.264 39 L C -2.225 174.726 176.870 0.136 0.000 0.998 39 L CA -1.993 52.893 54.840 0.076 0.000 0.817 39 L CB 3.482 45.580 42.059 0.064 0.000 1.338 39 L HN 0.393 nan 8.230 nan 0.000 0.414 40 P HA 0.488 nan 4.420 nan 0.000 0.290 40 P C -1.341 175.824 177.300 -0.226 0.000 1.302 40 P CA -0.424 62.619 63.100 -0.096 0.000 0.893 40 P CB 2.417 34.053 31.700 -0.107 0.000 1.272 41 T N -4.069 110.124 114.554 -0.601 0.000 2.807 41 T HA 0.835 5.187 4.350 0.004 0.000 0.277 41 T C 0.251 174.399 174.700 -0.920 0.000 1.006 41 T CA -0.324 61.081 62.100 -1.157 0.000 1.006 41 T CB 0.878 68.617 68.868 -1.882 0.000 1.274 41 T HN 0.861 nan 8.240 nan 0.000 0.569 42 G N -1.100 107.077 108.800 -1.038 0.000 2.384 42 G HA2 0.343 4.305 3.960 0.004 0.000 0.668 42 G HA3 0.343 4.305 3.960 0.004 0.000 0.668 42 G C 0.565 175.438 174.900 -0.045 0.000 1.280 42 G CA -0.004 44.849 45.100 -0.410 0.000 0.992 42 G HN 1.352 nan 8.290 nan 0.000 0.512 43 G N -1.169 107.749 108.800 0.197 0.000 2.402 43 G HA2 0.122 4.085 3.960 0.004 0.000 0.216 43 G HA3 0.122 4.085 3.960 0.004 0.000 0.216 43 G C 1.881 176.870 174.900 0.147 0.000 1.162 43 G CA 2.536 47.798 45.100 0.270 0.000 0.777 43 G HN 1.293 nan 8.290 nan 0.000 0.539 44 T N 2.127 116.725 114.554 0.073 0.000 2.624 44 T HA -0.119 4.234 4.350 0.004 0.000 0.268 44 T C 0.099 174.792 174.700 -0.010 0.000 1.041 44 T CA 1.703 63.815 62.100 0.019 0.000 1.159 44 T CB -0.914 67.942 68.868 -0.021 0.000 0.863 44 T HN 0.376 nan 8.240 nan 0.000 0.434 45 P HA 0.169 nan 4.420 nan 0.000 0.253 45 P C 1.202 178.439 177.300 -0.106 0.000 1.260 45 P CA 0.336 63.331 63.100 -0.175 0.000 0.800 45 P CB -0.114 31.383 31.700 -0.338 0.000 1.162 46 M N 0.692 120.348 119.600 0.093 0.000 2.086 46 M HA -0.089 4.393 4.480 0.004 0.000 0.261 46 M C 2.131 178.473 176.300 0.069 0.000 1.067 46 M CA 2.418 57.808 55.300 0.150 0.000 1.116 46 M CB -2.171 30.517 32.600 0.147 0.000 1.348 46 M HN 0.116 nan 8.290 nan 0.000 0.407 47 T N -3.040 111.530 114.554 0.026 0.000 2.915 47 T HA -0.075 4.278 4.350 0.004 0.000 0.269 47 T C 1.749 176.444 174.700 -0.009 0.000 1.071 47 T CA 1.781 63.892 62.100 0.018 0.000 1.132 47 T CB -0.787 68.092 68.868 0.018 0.000 0.878 47 T HN 0.277 nan 8.240 nan 0.000 0.479 48 T N 0.886 115.387 114.554 -0.087 0.000 2.777 48 T HA 0.014 4.366 4.350 0.004 0.000 0.266 48 T C 1.482 176.093 174.700 -0.148 0.000 1.040 48 T CA 1.092 63.101 62.100 -0.152 0.000 1.141 48 T CB -0.468 68.227 68.868 -0.288 0.000 0.868 48 T HN 0.414 nan 8.240 nan 0.000 0.444 49 Y N 1.497 121.755 120.300 -0.070 0.000 2.200 49 Y HA 0.008 4.560 4.550 0.004 0.000 0.290 49 Y C 2.446 178.352 175.900 0.010 0.000 1.137 49 Y CA 0.593 58.638 58.100 -0.091 0.000 1.163 49 Y CB -0.494 37.897 38.460 -0.115 0.000 0.988 49 Y HN 0.017 nan 8.280 nan 0.000 0.518 50 K N 0.223 120.712 120.400 0.148 0.000 2.020 50 K HA -0.176 4.147 4.320 0.004 0.000 0.212 50 K C 2.365 179.016 176.600 0.084 0.000 1.050 50 K CA 1.614 57.951 56.287 0.084 0.000 0.929 50 K CB -0.847 31.680 32.500 0.046 0.000 0.714 50 K HN 0.252 nan 8.250 nan 0.000 0.443 51 A N 0.322 123.184 122.820 0.070 0.000 1.933 51 A HA -0.112 4.210 4.320 0.004 0.000 0.218 51 A C 2.202 179.852 177.584 0.110 0.000 1.175 51 A CA 1.301 53.378 52.037 0.068 0.000 0.628 51 A CB -0.614 18.412 19.000 0.044 0.000 0.814 51 A HN 0.229 nan 8.150 nan 0.000 0.444 52 L N -0.601 120.713 121.223 0.152 0.000 2.046 52 L HA -0.165 4.177 4.340 0.004 0.000 0.208 52 L C 2.568 179.646 176.870 0.346 0.000 1.077 52 L CA 1.143 56.143 54.840 0.266 0.000 0.747 52 L CB -0.487 41.763 42.059 0.319 0.000 0.896 52 L HN 0.263 nan 8.230 nan 0.000 0.432 53 V N -0.125 119.973 119.914 0.307 0.000 2.287 53 V HA -0.307 3.815 4.120 0.004 0.000 0.248 53 V C 2.347 178.558 176.094 0.195 0.000 1.053 53 V CA 1.903 64.360 62.300 0.261 0.000 1.027 53 V CB -0.536 31.374 31.823 0.145 0.000 0.646 53 V HN 0.465 nan 8.190 nan 0.000 0.447 54 E N -0.286 119.987 120.200 0.120 0.000 2.049 54 E HA -0.297 4.056 4.350 0.004 0.000 0.198 54 E C 2.218 178.868 176.600 0.083 0.000 1.007 54 E CA 1.940 58.384 56.400 0.074 0.000 0.809 54 E CB -0.286 29.443 29.700 0.049 0.000 0.749 54 E HN 0.532 nan 8.360 nan 0.000 0.450 55 M N -0.208 119.458 119.600 0.111 0.000 2.213 55 M HA -0.171 4.312 4.480 0.004 0.000 0.263 55 M C 2.413 178.783 176.300 0.116 0.000 1.062 55 M CA 1.242 56.596 55.300 0.090 0.000 1.105 55 M CB -0.407 32.246 32.600 0.088 0.000 1.385 55 M HN 0.275 nan 8.290 nan 0.000 0.417 56 H N 1.076 120.220 119.070 0.124 0.000 2.326 56 H HA -0.122 4.437 4.556 0.005 0.000 0.301 56 H C 1.718 177.087 175.328 0.068 0.000 1.081 56 H CA 1.586 57.710 56.048 0.128 0.000 1.334 56 H CB 0.156 30.074 29.762 0.261 0.000 1.385 56 H HN 0.316 nan 8.280 nan 0.000 0.504 57 K N 0.254 120.613 120.400 -0.069 0.000 2.147 57 K HA -0.029 4.293 4.320 0.004 0.000 0.205 57 K C 1.986 178.517 176.600 -0.116 0.000 1.049 57 K CA 0.795 56.999 56.287 -0.138 0.000 0.936 57 K CB 0.069 32.551 32.500 -0.030 0.000 0.722 57 K HN 0.240 nan 8.250 nan 0.000 0.446 58 A N 0.554 123.336 122.820 -0.064 0.000 2.259 58 A HA 0.197 4.519 4.320 0.004 0.000 0.208 58 A C 1.314 178.858 177.584 -0.066 0.000 1.201 58 A CA 0.697 52.703 52.037 -0.051 0.000 0.824 58 A CB -0.479 18.508 19.000 -0.023 0.000 0.838 58 A HN 0.412 nan 8.150 nan 0.000 0.485 59 G N -1.115 107.621 108.800 -0.107 0.000 2.148 59 G HA2 -0.345 3.617 3.960 0.004 0.000 0.254 59 G HA3 -0.345 3.617 3.960 0.004 0.000 0.254 59 G C 0.711 175.574 174.900 -0.062 0.000 0.981 59 G CA 0.752 45.794 45.100 -0.096 0.000 0.670 59 G HN 0.560 nan 8.290 nan 0.000 0.528 60 Q N -1.056 118.718 119.800 -0.043 0.000 2.269 60 Q HA 0.346 4.688 4.340 0.004 0.000 0.201 60 Q C 0.975 176.933 176.000 -0.070 0.000 0.946 60 Q CA 1.494 57.269 55.803 -0.046 0.000 0.877 60 Q CB 0.476 29.195 28.738 -0.032 0.000 0.963 60 Q HN 0.801 nan 8.270 nan 0.000 0.472 61 V N -2.050 117.829 119.914 -0.060 0.000 2.971 61 V HA 0.561 4.684 4.120 0.004 0.000 0.309 61 V C -0.853 175.163 176.094 -0.130 0.000 1.130 61 V CA -1.142 61.043 62.300 -0.191 0.000 0.964 61 V CB 1.989 33.558 31.823 -0.424 0.000 1.029 61 V HN -0.149 nan 8.190 nan 0.000 0.427 62 S N 0.825 116.365 115.700 -0.268 0.000 2.521 62 S HA 0.742 5.215 4.470 0.004 0.000 0.295 62 S C -0.501 173.853 174.600 -0.410 0.000 1.098 62 S CA -0.425 57.675 58.200 -0.167 0.000 0.999 62 S CB 1.131 64.302 63.200 -0.049 0.000 1.034 62 S HN 0.541 nan 8.310 nan 0.000 0.483 63 F N 3.011 122.912 119.950 -0.082 0.000 2.693 63 F HA 0.324 4.853 4.527 0.003 0.000 0.303 63 F C 1.979 177.721 175.800 -0.096 0.000 1.097 63 F CA -0.301 57.651 58.000 -0.080 0.000 1.330 63 F CB 0.102 39.021 39.000 -0.134 0.000 1.067 63 F HN 0.568 nan 8.300 nan 0.000 0.565 64 K N 0.756 121.134 120.400 -0.037 0.000 2.127 64 K HA -0.214 4.108 4.320 0.004 0.000 0.208 64 K C 0.435 176.866 176.600 -0.282 0.000 1.047 64 K CA 1.989 58.157 56.287 -0.199 0.000 0.927 64 K CB -0.540 31.773 32.500 -0.311 0.000 0.716 64 K HN 0.419 nan 8.250 nan 0.000 0.450 65 H N -0.982 118.128 119.070 0.066 0.000 2.481 65 H HA 0.336 4.895 4.556 0.005 0.000 0.273 65 H C -1.300 174.098 175.328 0.118 0.000 1.145 65 H CA -0.767 55.334 56.048 0.089 0.000 0.964 65 H CB 0.857 30.678 29.762 0.098 0.000 1.722 65 H HN -0.140 nan 8.280 nan 0.000 0.573 66 V N 1.753 121.787 119.914 0.201 0.000 2.459 66 V HA 0.237 4.360 4.120 0.004 0.000 0.295 66 V C -0.107 176.048 176.094 0.101 0.000 1.029 66 V CA -0.834 61.600 62.300 0.222 0.000 0.874 66 V CB 2.221 34.256 31.823 0.355 0.000 0.985 66 V HN 0.059 nan 8.190 nan 0.000 0.438 67 V N 4.317 124.223 119.914 -0.013 0.000 2.435 67 V HA 0.593 4.715 4.120 0.004 0.000 0.290 67 V C 0.365 176.346 176.094 -0.188 0.000 1.030 67 V CA -0.325 61.848 62.300 -0.213 0.000 0.881 67 V CB 2.157 33.653 31.823 -0.544 0.000 0.983 67 V HN 1.044 nan 8.190 nan 0.000 0.445 68 T N 1.598 116.012 114.554 -0.232 0.000 2.888 68 T HA 0.789 5.141 4.350 0.004 0.000 0.284 68 T C -1.004 173.484 174.700 -0.353 0.000 1.017 68 T CA -0.513 61.509 62.100 -0.129 0.000 1.022 68 T CB 1.472 70.398 68.868 0.096 0.000 1.013 68 T HN 0.191 nan 8.240 nan 0.000 0.465 69 F N 1.175 121.068 119.950 -0.096 0.000 2.529 69 F HA 0.516 5.047 4.527 0.008 0.000 0.320 69 F C 0.275 176.125 175.800 0.083 0.000 1.118 69 F CA -0.934 57.054 58.000 -0.021 0.000 0.915 69 F CB 2.234 41.127 39.000 -0.179 0.000 1.161 69 F HN 0.567 nan 8.300 nan 0.000 0.445 70 N N 2.057 121.008 118.700 0.418 0.000 2.508 70 N HA 0.389 5.132 4.740 0.004 0.000 0.285 70 N C 0.947 176.721 175.510 0.441 0.000 1.144 70 N CA -0.461 52.791 53.050 0.338 0.000 0.978 70 N CB 1.193 39.829 38.487 0.250 0.000 1.180 70 N HN 0.698 nan 8.380 nan 0.000 0.484 71 M N 0.252 120.066 119.600 0.357 0.000 2.086 71 M HA -0.147 4.335 4.480 0.004 0.000 0.261 71 M C -0.470 175.922 176.300 0.154 0.000 1.067 71 M CA 1.784 57.255 55.300 0.285 0.000 1.116 71 M CB -0.077 32.575 32.600 0.088 0.000 1.348 71 M HN 0.703 nan 8.290 nan 0.000 0.407 72 D N -2.508 117.958 120.400 0.111 0.000 2.692 72 D HA 0.565 5.208 4.640 0.004 0.000 0.303 72 D C -1.188 175.262 176.300 0.250 0.000 1.278 72 D CA -0.791 53.291 54.000 0.136 0.000 0.852 72 D CB 1.021 41.876 40.800 0.092 0.000 1.375 72 D HN -0.104 nan 8.370 nan 0.000 0.453 73 E N -1.497 118.807 120.200 0.173 0.000 2.380 73 E HA 0.355 4.708 4.350 0.004 0.000 0.281 73 E C -1.957 174.586 176.600 -0.096 0.000 0.999 73 E CA -0.648 55.770 56.400 0.030 0.000 0.800 73 E CB 0.764 30.516 29.700 0.087 0.000 1.228 73 E HN 0.374 nan 8.360 nan 0.000 0.436 74 Y N 1.122 121.298 120.300 -0.206 0.000 2.497 74 Y HA 0.287 4.840 4.550 0.005 0.000 0.334 74 Y C 0.498 176.347 175.900 -0.084 0.000 1.199 74 Y CA -0.214 57.778 58.100 -0.181 0.000 1.425 74 Y CB 0.727 39.042 38.460 -0.242 0.000 1.291 74 Y HN 0.258 nan 8.280 nan 0.000 0.562 75 V N 2.493 122.486 119.914 0.132 0.000 2.546 75 V HA 0.391 4.514 4.120 0.004 0.000 0.284 75 V C 0.868 176.994 176.094 0.053 0.000 1.050 75 V CA 0.316 62.665 62.300 0.081 0.000 0.981 75 V CB 0.780 32.662 31.823 0.099 0.000 0.990 75 V HN 1.038 nan 8.190 nan 0.000 0.474 76 G N 4.253 113.069 108.800 0.027 0.000 2.153 76 G HA2 -0.224 3.739 3.960 0.004 0.000 0.252 76 G HA3 -0.224 3.739 3.960 0.004 0.000 0.252 76 G C -0.053 174.837 174.900 -0.015 0.000 0.994 76 G CA 0.255 45.357 45.100 0.005 0.000 0.698 76 G HN 0.539 nan 8.290 nan 0.000 0.521 77 L N 0.754 121.975 121.223 -0.004 0.000 2.307 77 L HA 0.422 4.765 4.340 0.004 0.000 0.282 77 L C -1.797 175.093 176.870 0.032 0.000 1.051 77 L CA -2.121 52.705 54.840 -0.024 0.000 0.804 77 L CB 1.621 43.669 42.059 -0.017 0.000 1.197 77 L HN -0.133 nan 8.230 nan 0.000 0.431 78 P HA 0.027 nan 4.420 nan 0.000 0.264 78 P C 0.034 177.392 177.300 0.097 0.000 1.193 78 P CA 0.051 63.194 63.100 0.072 0.000 0.763 78 P CB 0.586 32.346 31.700 0.099 0.000 0.810 79 K N 2.405 122.820 120.400 0.025 0.000 2.218 79 K HA -0.190 4.133 4.320 0.004 0.000 0.205 79 K C 1.374 178.027 176.600 0.089 0.000 1.046 79 K CA 1.343 57.617 56.287 -0.022 0.000 0.933 79 K CB 0.108 32.451 32.500 -0.263 0.000 0.728 79 K HN 0.567 nan 8.250 nan 0.000 0.454 80 E N -0.147 120.109 120.200 0.093 0.000 2.463 80 E HA -0.067 4.285 4.350 0.004 0.000 0.193 80 E C -0.145 176.544 176.600 0.147 0.000 1.041 80 E CA 0.009 56.482 56.400 0.121 0.000 0.879 80 E CB -0.303 29.433 29.700 0.059 0.000 0.997 80 E HN 0.280 nan 8.360 nan 0.000 0.478 81 H N 3.710 122.837 119.070 0.095 0.000 2.803 81 H HA 0.071 4.630 4.556 0.004 0.000 0.330 81 H C -1.448 173.939 175.328 0.098 0.000 1.057 81 H CA -1.356 54.745 56.048 0.088 0.000 1.458 81 H CB 1.569 31.395 29.762 0.106 0.000 1.470 81 H HN -0.132 nan 8.280 nan 0.000 0.560 82 P HA -0.149 nan 4.420 nan 0.000 0.222 82 P C 0.435 177.826 177.300 0.152 0.000 1.142 82 P CA 1.078 64.193 63.100 0.025 0.000 0.788 82 P CB 0.517 32.167 31.700 -0.084 0.000 0.767 83 E N -0.138 120.240 120.200 0.296 0.000 2.476 83 E HA 0.067 4.420 4.350 0.004 0.000 0.196 83 E C 0.817 177.652 176.600 0.392 0.000 1.029 83 E CA 0.041 56.590 56.400 0.250 0.000 0.896 83 E CB 0.023 29.630 29.700 -0.155 0.000 1.012 83 E HN 0.326 nan 8.360 nan 0.000 0.475 84 S N 0.020 115.968 115.700 0.413 0.000 2.579 84 S HA 0.080 4.553 4.470 0.004 0.000 0.275 84 S C 0.920 175.813 174.600 0.488 0.000 1.345 84 S CA -0.449 57.984 58.200 0.388 0.000 1.031 84 S CB 0.563 63.972 63.200 0.348 0.000 0.892 84 S HN 0.013 nan 8.310 nan 0.000 0.529 85 Y N 0.536 120.984 120.300 0.246 0.000 2.421 85 Y HA -0.044 4.508 4.550 0.004 0.000 0.292 85 Y C 2.040 178.088 175.900 0.247 0.000 1.136 85 Y CA 0.328 58.517 58.100 0.149 0.000 1.255 85 Y CB -1.416 37.046 38.460 0.004 0.000 0.991 85 Y HN 0.930 nan 8.280 nan 0.000 0.552 86 Y N 0.560 121.071 120.300 0.351 0.000 2.114 86 Y HA -0.286 4.266 4.550 0.004 0.000 0.284 86 Y C 2.516 178.654 175.900 0.398 0.000 1.143 86 Y CA 2.140 60.451 58.100 0.352 0.000 1.135 86 Y CB -0.394 38.227 38.460 0.268 0.000 0.980 86 Y HN -0.025 nan 8.280 nan 0.000 0.499 87 S N 0.442 116.400 115.700 0.431 0.000 2.368 87 S HA -0.217 4.255 4.470 0.004 0.000 0.225 87 S C 1.764 176.462 174.600 0.163 0.000 1.030 87 S CA 1.341 59.702 58.200 0.270 0.000 0.999 87 S CB -1.010 62.346 63.200 0.260 0.000 0.844 87 S HN 0.585 nan 8.310 nan 0.000 0.459 88 F N 2.409 122.399 119.950 0.067 0.000 2.065 88 F HA -0.193 4.337 4.527 0.004 0.000 0.298 88 F C 2.213 177.888 175.800 -0.208 0.000 1.112 88 F CA 1.543 59.510 58.000 -0.054 0.000 1.212 88 F CB -0.283 38.680 39.000 -0.061 0.000 0.975 88 F HN 0.081 nan 8.300 nan 0.000 0.476 89 M N -0.510 119.101 119.600 0.019 0.000 2.175 89 M HA -0.173 4.309 4.480 0.004 0.000 0.264 89 M C 2.165 178.040 176.300 -0.708 0.000 1.063 89 M CA 1.681 56.711 55.300 -0.450 0.000 1.119 89 M CB -1.716 30.635 32.600 -0.415 0.000 1.377 89 M HN 0.283 nan 8.290 nan 0.000 0.415 90 H N -0.880 118.025 119.070 -0.275 0.000 2.299 90 H HA -0.026 4.533 4.556 0.004 0.000 0.302 90 H C 2.325 177.471 175.328 -0.302 0.000 1.078 90 H CA 1.851 57.776 56.048 -0.206 0.000 1.323 90 H CB -0.051 29.592 29.762 -0.197 0.000 1.381 90 H HN 0.241 nan 8.280 nan 0.000 0.498 91 R N 0.514 120.924 120.500 -0.150 0.000 2.080 91 R HA -0.128 4.215 4.340 0.004 0.000 0.236 91 R C 1.206 177.395 176.300 -0.186 0.000 1.137 91 R CA 1.852 57.851 56.100 -0.169 0.000 0.943 91 R CB 0.057 30.266 30.300 -0.152 0.000 0.846 91 R HN 0.365 nan 8.270 nan 0.000 0.431 92 N N -1.318 117.156 118.700 -0.377 0.000 2.422 92 N HA -0.047 4.695 4.740 0.004 0.000 0.181 92 N C 0.615 176.004 175.510 -0.201 0.000 1.080 92 N CA 0.726 53.569 53.050 -0.345 0.000 0.893 92 N CB 0.515 38.557 38.487 -0.741 0.000 0.973 92 N HN 0.211 nan 8.380 nan 0.000 0.456 93 F N -0.931 118.683 119.950 -0.560 0.000 1.890 93 F HA 0.221 4.751 4.527 0.004 0.000 0.261 93 F C 0.981 176.517 175.800 -0.441 0.000 1.066 93 F CA -0.270 57.405 58.000 -0.542 0.000 1.235 93 F CB -0.445 37.946 39.000 -1.016 0.000 1.548 93 F HN -0.316 nan 8.300 nan 0.000 0.593 94 F N 2.064 121.645 119.950 -0.615 0.000 2.171 94 F HA -0.111 4.418 4.527 0.004 0.000 0.300 94 F C 2.160 177.637 175.800 -0.537 0.000 1.090 94 F CA 1.576 59.166 58.000 -0.685 0.000 1.293 94 F CB -1.216 37.388 39.000 -0.661 0.000 1.013 94 F HN 0.035 nan 8.300 nan 0.000 0.486 95 D N -1.214 118.967 120.400 -0.366 0.000 2.263 95 D HA -0.144 4.499 4.640 0.004 0.000 0.208 95 D C 1.875 177.901 176.300 -0.457 0.000 0.971 95 D CA 1.211 54.958 54.000 -0.422 0.000 0.867 95 D CB -0.342 40.122 40.800 -0.560 0.000 0.929 95 D HN 0.395 nan 8.370 nan 0.000 0.492 96 H N -0.989 117.980 119.070 -0.168 0.000 2.622 96 H HA 0.187 4.745 4.556 0.004 0.000 0.269 96 H C 0.894 176.148 175.328 -0.123 0.000 0.977 96 H CA 0.058 56.038 56.048 -0.114 0.000 1.179 96 H CB 0.475 30.184 29.762 -0.089 0.000 1.458 96 H HN 0.032 nan 8.280 nan 0.000 0.531 97 V N -0.584 119.179 119.914 -0.252 0.000 3.158 97 V HA 0.305 4.428 4.120 0.004 0.000 0.315 97 V C 0.316 176.253 176.094 -0.261 0.000 1.148 97 V CA -1.045 61.020 62.300 -0.392 0.000 1.042 97 V CB 2.384 33.721 31.823 -0.811 0.000 1.101 97 V HN 0.057 nan 8.190 nan 0.000 0.448 98 D N 0.632 120.890 120.400 -0.237 0.000 3.072 98 D HA 0.219 4.862 4.640 0.004 0.000 0.250 98 D C 0.108 176.362 176.300 -0.076 0.000 1.304 98 D CA -0.069 53.892 54.000 -0.065 0.000 0.861 98 D CB 0.283 41.127 40.800 0.073 0.000 1.062 98 D HN 0.687 nan 8.370 nan 0.000 0.481 99 I N 0.569 121.057 120.570 -0.138 0.000 2.365 99 I HA 0.278 4.450 4.170 0.004 0.000 0.291 99 I C -2.341 173.691 176.117 -0.142 0.000 1.004 99 I CA -2.307 58.925 61.300 -0.114 0.000 1.311 99 I CB 1.313 39.211 38.000 -0.170 0.000 1.401 99 I HN -0.206 nan 8.210 nan 0.000 0.491 100 P HA 0.097 nan 4.420 nan 0.000 0.268 100 P C 0.128 177.346 177.300 -0.136 0.000 1.204 100 P CA -0.127 62.915 63.100 -0.097 0.000 0.768 100 P CB 1.026 32.691 31.700 -0.059 0.000 0.842 101 A N 3.901 126.649 122.820 -0.119 0.000 1.978 101 A HA -0.211 4.111 4.320 0.004 0.000 0.220 101 A C 1.743 179.260 177.584 -0.112 0.000 1.170 101 A CA 1.519 53.478 52.037 -0.131 0.000 0.636 101 A CB -0.867 18.092 19.000 -0.068 0.000 0.810 101 A HN 0.697 nan 8.150 nan 0.000 0.448 102 E N -0.236 119.922 120.200 -0.069 0.000 2.418 102 E HA -0.138 4.215 4.350 0.004 0.000 0.197 102 E C 0.457 177.026 176.600 -0.053 0.000 1.026 102 E CA 1.026 57.403 56.400 -0.038 0.000 0.862 102 E CB -0.451 29.248 29.700 -0.001 0.000 0.799 102 E HN 0.515 nan 8.360 nan 0.000 0.518 103 N N 0.516 119.153 118.700 -0.105 0.000 2.336 103 N HA 0.212 4.955 4.740 0.004 0.000 0.189 103 N C 0.001 175.353 175.510 -0.263 0.000 1.113 103 N CA 0.150 53.115 53.050 -0.141 0.000 0.858 103 N CB 0.468 38.890 38.487 -0.107 0.000 0.970 103 N HN 0.232 nan 8.380 nan 0.000 0.471 104 I N 1.073 121.460 120.570 -0.304 0.000 2.353 104 I HA 0.195 4.367 4.170 0.004 0.000 0.293 104 I C -0.363 175.592 176.117 -0.269 0.000 0.992 104 I CA -0.436 60.618 61.300 -0.409 0.000 1.268 104 I CB 0.876 38.483 38.000 -0.655 0.000 1.387 104 I HN -0.092 nan 8.210 nan 0.000 0.478 105 N N 8.042 126.574 118.700 -0.279 0.000 2.346 105 N HA 0.638 5.381 4.740 0.004 0.000 0.289 105 N C -1.233 174.384 175.510 0.179 0.000 1.027 105 N CA -0.509 52.460 53.050 -0.135 0.000 0.864 105 N CB 2.904 41.023 38.487 -0.614 0.000 1.370 105 N HN 0.359 nan 8.380 nan 0.000 0.481 106 L N 1.671 123.083 121.223 0.315 0.000 2.422 106 L HA 0.502 4.844 4.340 0.004 0.000 0.264 106 L C -0.400 176.585 176.870 0.191 0.000 0.984 106 L CA -0.721 54.307 54.840 0.314 0.000 0.819 106 L CB 2.555 44.817 42.059 0.338 0.000 1.330 106 L HN 0.264 nan 8.230 nan 0.000 0.410 107 L N 2.187 123.378 121.223 -0.053 0.000 2.439 107 L HA 0.226 4.569 4.340 0.004 0.000 0.269 107 L C 0.196 177.057 176.870 -0.015 0.000 1.179 107 L CA -0.027 54.681 54.840 -0.220 0.000 0.828 107 L CB 0.447 42.301 42.059 -0.340 0.000 1.106 107 L HN 0.521 nan 8.230 nan 0.000 0.467 108 N N 1.457 120.150 118.700 -0.011 0.000 2.462 108 N HA 0.165 4.907 4.740 0.004 0.000 0.242 108 N C 0.769 176.282 175.510 0.004 0.000 1.010 108 N CA -0.175 52.883 53.050 0.014 0.000 0.939 108 N CB 1.679 40.175 38.487 0.015 0.000 1.127 108 N HN 0.667 nan 8.380 nan 0.000 0.509 109 G N 2.491 111.303 108.800 0.019 0.000 2.559 109 G HA2 -0.160 3.803 3.960 0.004 0.000 0.216 109 G HA3 -0.160 3.803 3.960 0.004 0.000 0.216 109 G C 0.689 175.596 174.900 0.011 0.000 1.126 109 G CA 0.191 45.304 45.100 0.023 0.000 0.778 109 G HN 0.614 nan 8.290 nan 0.000 0.543 110 N N 0.587 119.288 118.700 0.002 0.000 2.275 110 N HA 0.261 5.004 4.740 0.004 0.000 0.236 110 N C 0.533 176.037 175.510 -0.009 0.000 1.154 110 N CA -0.067 52.980 53.050 -0.006 0.000 0.866 110 N CB 1.078 39.559 38.487 -0.010 0.000 1.093 110 N HN 0.236 nan 8.380 nan 0.000 0.515 111 A N 2.214 125.029 122.820 -0.007 0.000 2.477 111 A HA 0.221 4.543 4.320 0.004 0.000 0.246 111 A C -0.547 177.031 177.584 -0.011 0.000 1.078 111 A CA -0.734 51.300 52.037 -0.005 0.000 0.770 111 A CB 0.433 19.433 19.000 0.001 0.000 1.011 111 A HN 0.052 nan 8.150 nan 0.000 0.494 112 P HA -0.082 nan 4.420 nan 0.000 0.217 112 P C -0.024 177.267 177.300 -0.016 0.000 1.150 112 P CA 1.166 64.258 63.100 -0.013 0.000 0.832 112 P CB 0.149 31.844 31.700 -0.009 0.000 0.787 113 D N -0.596 119.799 120.400 -0.009 0.000 2.461 113 D HA 0.206 4.848 4.640 0.004 0.000 0.240 113 D C 1.239 177.535 176.300 -0.007 0.000 1.094 113 D CA -0.643 53.351 54.000 -0.010 0.000 0.868 113 D CB 0.396 41.195 40.800 -0.002 0.000 1.062 113 D HN -0.114 nan 8.370 nan 0.000 0.530 114 I N 2.082 122.641 120.570 -0.019 0.000 2.179 114 I HA -0.252 3.921 4.170 0.004 0.000 0.242 114 I C 1.493 177.608 176.117 -0.004 0.000 1.088 114 I CA 0.886 62.174 61.300 -0.019 0.000 1.357 114 I CB 0.184 38.158 38.000 -0.043 0.000 1.051 114 I HN 0.355 nan 8.210 nan 0.000 0.409 115 D N 1.012 121.410 120.400 -0.004 0.000 2.123 115 D HA -0.184 4.459 4.640 0.004 0.000 0.196 115 D C 2.220 178.534 176.300 0.023 0.000 0.992 115 D CA 1.648 55.653 54.000 0.009 0.000 0.833 115 D CB -0.218 40.584 40.800 0.004 0.000 0.954 115 D HN 0.390 nan 8.370 nan 0.000 0.455 116 A N 0.783 123.616 122.820 0.022 0.000 1.930 116 A HA -0.185 4.138 4.320 0.004 0.000 0.217 116 A C 2.132 179.746 177.584 0.051 0.000 1.175 116 A CA 1.741 53.798 52.037 0.033 0.000 0.627 116 A CB -0.399 18.616 19.000 0.026 0.000 0.815 116 A HN 0.134 nan 8.150 nan 0.000 0.443 117 E N -0.011 120.215 120.200 0.043 0.000 2.031 117 E HA -0.169 4.184 4.350 0.004 0.000 0.193 117 E C 1.907 178.560 176.600 0.088 0.000 0.994 117 E CA 1.906 58.340 56.400 0.058 0.000 0.800 117 E CB -0.911 28.804 29.700 0.025 0.000 0.752 117 E HN 0.534 nan 8.360 nan 0.000 0.447 118 C N 0.611 119.950 119.300 0.065 0.000 2.413 118 C HA -0.067 4.396 4.460 0.004 0.000 0.276 118 C C 2.774 177.846 174.990 0.136 0.000 1.236 118 C CA 1.169 60.242 59.018 0.093 0.000 1.735 118 C CB -1.070 26.704 27.740 0.058 0.000 2.031 118 C HN 0.509 nan 8.230 nan 0.000 0.474 119 R N 0.741 121.300 120.500 0.098 0.000 2.083 119 R HA -0.200 4.142 4.340 0.004 0.000 0.237 119 R C 2.203 178.570 176.300 0.112 0.000 1.137 119 R CA 1.844 57.998 56.100 0.089 0.000 0.951 119 R CB -0.359 29.976 30.300 0.059 0.000 0.851 119 R HN 0.612 nan 8.270 nan 0.000 0.434 120 Q N -1.047 118.829 119.800 0.126 0.000 2.170 120 Q HA -0.211 4.132 4.340 0.004 0.000 0.203 120 Q C 1.753 177.882 176.000 0.214 0.000 0.976 120 Q CA 1.628 57.516 55.803 0.141 0.000 0.858 120 Q CB -0.185 28.634 28.738 0.136 0.000 0.907 120 Q HN 0.399 nan 8.270 nan 0.000 0.433 121 Y N 1.610 121.975 120.300 0.109 0.000 2.181 121 Y HA -0.207 4.347 4.550 0.006 0.000 0.288 121 Y C 2.086 178.049 175.900 0.106 0.000 1.146 121 Y CA 1.331 59.526 58.100 0.158 0.000 1.164 121 Y CB 0.201 38.755 38.460 0.157 0.000 0.982 121 Y HN 0.058 nan 8.280 nan 0.000 0.515 122 E N 0.173 120.462 120.200 0.149 0.000 2.077 122 E HA -0.215 4.138 4.350 0.004 0.000 0.193 122 E C 2.030 178.620 176.600 -0.017 0.000 0.989 122 E CA 1.524 57.938 56.400 0.023 0.000 0.800 122 E CB -0.195 29.539 29.700 0.056 0.000 0.746 122 E HN 0.663 nan 8.360 nan 0.000 0.452 123 E N 0.572 120.790 120.200 0.031 0.000 2.110 123 E HA -0.157 4.195 4.350 0.004 0.000 0.193 123 E C 2.133 178.743 176.600 0.016 0.000 0.988 123 E CA 0.672 57.083 56.400 0.020 0.000 0.804 123 E CB 0.069 29.792 29.700 0.038 0.000 0.745 123 E HN -0.046 nan 8.360 nan 0.000 0.458 124 K N 0.954 121.388 120.400 0.057 0.000 2.057 124 K HA -0.099 4.224 4.320 0.004 0.000 0.206 124 K C 2.033 178.732 176.600 0.165 0.000 1.050 124 K CA 0.853 57.228 56.287 0.146 0.000 0.935 124 K CB -0.245 32.420 32.500 0.276 0.000 0.715 124 K HN 0.172 nan 8.250 nan 0.000 0.439 125 I N 0.554 121.024 120.570 -0.167 0.000 2.179 125 I HA -0.290 3.882 4.170 0.004 0.000 0.242 125 I C 2.480 178.532 176.117 -0.107 0.000 1.088 125 I CA 1.157 62.205 61.300 -0.420 0.000 1.357 125 I CB -0.253 37.349 38.000 -0.663 0.000 1.051 125 I HN 0.066 nan 8.210 nan 0.000 0.409 126 R N 1.655 122.106 120.500 -0.083 0.000 2.152 126 R HA -0.139 4.203 4.340 0.004 0.000 0.232 126 R C 2.259 178.539 176.300 -0.033 0.000 1.117 126 R CA 2.007 58.079 56.100 -0.047 0.000 0.981 126 R CB -0.772 29.506 30.300 -0.037 0.000 0.870 126 R HN 0.491 nan 8.270 nan 0.000 0.451 127 S N -1.211 114.455 115.700 -0.057 0.000 2.428 127 S HA -0.106 4.366 4.470 0.004 0.000 0.230 127 S C 1.655 176.136 174.600 -0.197 0.000 1.014 127 S CA 0.718 58.834 58.200 -0.141 0.000 0.957 127 S CB -0.513 62.557 63.200 -0.215 0.000 0.784 127 S HN 0.419 nan 8.310 nan 0.000 0.499 128 Y N 2.155 122.467 120.300 0.021 0.000 2.475 128 Y HA 0.353 4.905 4.550 0.003 0.000 0.289 128 Y C 2.310 178.204 175.900 -0.010 0.000 1.121 128 Y CA 0.239 58.357 58.100 0.030 0.000 1.257 128 Y CB -0.282 38.214 38.460 0.059 0.000 1.026 128 Y HN 0.498 nan 8.280 nan 0.000 0.555 129 G N 0.252 109.098 108.800 0.078 0.000 3.597 129 G HA2 -0.215 3.748 3.960 0.004 0.000 0.202 129 G HA3 -0.215 3.748 3.960 0.004 0.000 0.202 129 G C 0.017 174.890 174.900 -0.045 0.000 1.702 129 G CA -0.025 45.088 45.100 0.021 0.000 1.354 129 G HN 0.380 nan 8.290 nan 0.000 0.609 130 K N -0.345 119.979 120.400 -0.127 0.000 2.555 130 K HA 0.764 5.086 4.320 0.004 0.000 0.279 130 K C -0.976 175.353 176.600 -0.453 0.000 0.986 130 K CA -1.162 54.982 56.287 -0.237 0.000 0.880 130 K CB 1.715 34.102 32.500 -0.188 0.000 1.474 130 K HN 0.342 nan 8.250 nan 0.000 0.433 131 I N 3.044 123.389 120.570 -0.375 0.000 2.371 131 I HA 0.111 4.284 4.170 0.004 0.000 0.290 131 I C 0.992 176.839 176.117 -0.450 0.000 1.028 131 I CA -0.772 60.270 61.300 -0.429 0.000 1.345 131 I CB 0.747 38.575 38.000 -0.287 0.000 1.407 131 I HN 0.653 nan 8.210 nan 0.000 0.501 132 H N 5.465 124.275 119.070 -0.432 0.000 2.448 132 H HA 0.178 4.737 4.556 0.004 0.000 0.292 132 H C -0.110 175.062 175.328 -0.260 0.000 1.035 132 H CA 0.725 56.495 56.048 -0.462 0.000 1.349 132 H CB 0.602 29.723 29.762 -1.068 0.000 1.425 132 H HN 0.292 nan 8.280 nan 0.000 0.539 133 L N 0.075 121.213 121.223 -0.142 0.000 2.516 133 L HA 0.326 4.669 4.340 0.004 0.000 0.267 133 L C -1.949 174.940 176.870 0.032 0.000 0.957 133 L CA -0.806 54.073 54.840 0.064 0.000 0.860 133 L CB 1.721 43.913 42.059 0.222 0.000 1.265 133 L HN -0.211 nan 8.230 nan 0.000 0.403 134 F N 5.754 125.706 119.950 0.004 0.000 2.402 134 F HA 0.618 5.146 4.527 0.002 0.000 0.355 134 F C -0.073 175.723 175.800 -0.006 0.000 1.123 134 F CA -0.573 57.422 58.000 -0.008 0.000 1.021 134 F CB 1.618 40.592 39.000 -0.043 0.000 1.160 134 F HN 0.604 nan 8.300 nan 0.000 0.451 135 M N 4.897 124.684 119.600 0.312 0.000 2.264 135 M HA 0.703 5.186 4.480 0.004 0.000 0.352 135 M C -0.294 176.108 176.300 0.171 0.000 1.173 135 M CA 0.030 55.431 55.300 0.168 0.000 1.075 135 M CB 1.046 33.676 32.600 0.050 0.000 1.621 135 M HN 0.710 nan 8.290 nan 0.000 0.457 136 G N 1.922 110.748 108.800 0.044 0.000 2.727 136 G HA2 0.732 4.695 3.960 0.004 0.000 0.289 136 G HA3 0.732 4.695 3.960 0.004 0.000 0.289 136 G C -1.294 173.568 174.900 -0.063 0.000 1.418 136 G CA -0.617 44.468 45.100 -0.025 0.000 0.818 136 G HN 0.937 nan 8.290 nan 0.000 0.486 137 G N -2.036 106.714 108.800 -0.084 0.000 2.887 137 G HA2 0.729 4.691 3.960 0.004 0.000 0.277 137 G HA3 0.729 4.691 3.960 0.004 0.000 0.277 137 G C -1.301 173.560 174.900 -0.065 0.000 1.346 137 G CA -0.462 44.593 45.100 -0.075 0.000 1.058 137 G HN 1.438 nan 8.290 nan 0.000 0.535 138 V N -0.779 119.098 119.914 -0.061 0.000 2.789 138 V HA 0.806 4.929 4.120 0.004 0.000 0.311 138 V C 0.596 176.601 176.094 -0.149 0.000 1.073 138 V CA 0.081 62.339 62.300 -0.070 0.000 0.921 138 V CB 1.683 33.482 31.823 -0.040 0.000 1.009 138 V HN 1.181 nan 8.190 nan 0.000 0.426 139 G N 3.146 111.716 108.800 -0.384 0.000 2.562 139 G HA2 0.217 4.180 3.960 0.004 0.000 0.275 139 G HA3 0.217 4.180 3.960 0.004 0.000 0.275 139 G C 0.523 175.243 174.900 -0.300 0.000 1.196 139 G CA -0.287 44.407 45.100 -0.677 0.000 0.908 139 G HN 0.790 nan 8.290 nan 0.000 0.524 140 N N 0.385 118.976 118.700 -0.183 0.000 2.149 140 N HA -0.122 4.621 4.740 0.004 0.000 0.188 140 N C 1.560 177.054 175.510 -0.027 0.000 1.019 140 N CA 1.631 54.653 53.050 -0.046 0.000 0.857 140 N CB -0.083 38.394 38.487 -0.015 0.000 0.997 140 N HN 0.720 nan 8.380 nan 0.000 0.426 141 D N -1.550 118.750 120.400 -0.166 0.000 2.319 141 D HA 0.196 4.839 4.640 0.004 0.000 0.230 141 D C 1.061 177.095 176.300 -0.445 0.000 1.094 141 D CA 0.384 54.167 54.000 -0.363 0.000 0.856 141 D CB -0.367 40.244 40.800 -0.315 0.000 0.915 141 D HN 0.218 nan 8.370 nan 0.000 0.517 142 G N 0.636 109.402 108.800 -0.056 0.000 2.157 142 G HA2 -0.276 3.687 3.960 0.004 0.000 0.239 142 G HA3 -0.276 3.687 3.960 0.004 0.000 0.239 142 G C 0.213 175.151 174.900 0.063 0.000 0.982 142 G CA 0.101 45.314 45.100 0.187 0.000 0.650 142 G HN 0.837 nan 8.290 nan 0.000 0.527 143 H N -0.691 118.387 119.070 0.012 0.000 2.732 143 H HA 0.567 5.126 4.556 0.004 0.000 0.351 143 H C 0.001 175.323 175.328 -0.010 0.000 1.090 143 H CA -0.059 55.992 56.048 0.006 0.000 1.431 143 H CB 1.634 31.413 29.762 0.028 0.000 1.447 143 H HN 0.303 nan 8.280 nan 0.000 0.582 144 I N 2.861 123.515 120.570 0.140 0.000 2.377 144 I HA 0.412 4.585 4.170 0.004 0.000 0.293 144 I C 0.678 176.783 176.117 -0.020 0.000 0.987 144 I CA 0.277 61.595 61.300 0.030 0.000 1.185 144 I CB 0.846 38.831 38.000 -0.026 0.000 1.341 144 I HN 1.134 nan 8.210 nan 0.000 0.455 145 A N 5.633 128.384 122.820 -0.116 0.000 5.578 145 A HA -0.331 3.992 4.320 0.004 0.000 0.312 145 A C 0.025 177.401 177.584 -0.346 0.000 1.861 145 A CA 1.588 53.472 52.037 -0.255 0.000 0.719 145 A CB -1.312 17.574 19.000 -0.190 0.000 1.323 145 A HN 0.722 nan 8.150 nan 0.000 0.387 146 F N 1.691 121.546 119.950 -0.158 0.000 2.983 146 F HA 0.279 4.808 4.527 0.004 0.000 0.307 146 F C 0.845 176.532 175.800 -0.187 0.000 1.218 146 F CA -0.699 57.124 58.000 -0.294 0.000 1.323 146 F CB -0.067 38.809 39.000 -0.205 0.000 0.989 146 F HN 0.327 nan 8.300 nan 0.000 0.509 147 N N 2.264 120.982 118.700 0.031 0.000 2.739 147 N HA 0.017 4.760 4.740 0.004 0.000 0.266 147 N C 0.349 175.887 175.510 0.046 0.000 1.168 147 N CA 0.066 53.137 53.050 0.035 0.000 1.055 147 N CB 0.440 38.942 38.487 0.026 0.000 1.393 147 N HN 0.273 nan 8.380 nan 0.000 0.514 148 E N 1.326 121.536 120.200 0.017 0.000 2.425 148 E HA 0.110 4.462 4.350 0.004 0.000 0.258 148 E C -2.111 174.459 176.600 -0.049 0.000 1.151 148 E CA -1.406 54.998 56.400 0.007 0.000 0.958 148 E CB -0.047 29.636 29.700 -0.028 0.000 0.968 148 E HN 0.218 nan 8.360 nan 0.000 0.451 149 P HA -0.091 nan 4.420 nan 0.000 0.261 149 P C -0.333 176.820 177.300 -0.246 0.000 1.173 149 P CA 1.530 64.516 63.100 -0.191 0.000 0.760 149 P CB 0.251 31.819 31.700 -0.220 0.000 0.783 150 A N 1.928 124.477 122.820 -0.452 0.000 3.061 150 A HA -0.154 4.169 4.320 0.004 0.000 0.244 150 A C 0.567 177.945 177.584 -0.342 0.000 1.357 150 A CA 0.543 52.108 52.037 -0.787 0.000 0.889 150 A CB -2.424 16.302 19.000 -0.457 0.000 1.092 150 A HN 0.406 nan 8.150 nan 0.000 0.694 151 S N 0.543 116.144 115.700 -0.164 0.000 2.537 151 S HA 0.528 5.001 4.470 0.004 0.000 0.275 151 S C 0.610 175.252 174.600 0.069 0.000 1.272 151 S CA 0.455 58.641 58.200 -0.022 0.000 1.050 151 S CB 1.453 64.653 63.200 0.001 0.000 0.961 151 S HN 1.374 nan 8.310 nan 0.000 0.496 152 S N 2.231 117.986 115.700 0.092 0.000 2.558 152 S HA 0.099 4.571 4.470 0.004 0.000 0.288 152 S C 1.082 175.738 174.600 0.093 0.000 1.318 152 S CA -0.504 57.767 58.200 0.118 0.000 1.056 152 S CB -0.061 63.187 63.200 0.080 0.000 0.853 152 S HN 0.625 nan 8.310 nan 0.000 0.505 153 L N 3.442 124.722 121.223 0.095 0.000 2.610 153 L HA 0.128 4.471 4.340 0.004 0.000 0.232 153 L C 1.802 178.702 176.870 0.049 0.000 1.149 153 L CA 0.649 55.532 54.840 0.071 0.000 0.872 153 L CB -0.471 41.629 42.059 0.069 0.000 0.992 153 L HN 0.792 nan 8.230 nan 0.000 0.447 154 A N -0.589 122.258 122.820 0.045 0.000 2.594 154 A HA 0.249 4.572 4.320 0.004 0.000 0.287 154 A C 0.901 178.505 177.584 0.033 0.000 1.227 154 A CA -0.294 51.764 52.037 0.035 0.000 0.952 154 A CB -0.042 18.976 19.000 0.029 0.000 1.161 154 A HN 0.274 nan 8.150 nan 0.000 0.524 155 S N 0.267 115.989 115.700 0.037 0.000 2.585 155 S HA 0.581 5.053 4.470 0.004 0.000 0.273 155 S C 0.330 174.948 174.600 0.031 0.000 1.339 155 S CA -0.484 57.736 58.200 0.034 0.000 1.028 155 S CB 1.352 64.573 63.200 0.036 0.000 0.906 155 S HN 0.409 nan 8.310 nan 0.000 0.528 156 R N 0.334 120.855 120.500 0.035 0.000 2.867 156 R HA 0.499 4.842 4.340 0.004 0.000 0.227 156 R C -0.060 176.273 176.300 0.055 0.000 1.372 156 R CA -0.780 55.346 56.100 0.042 0.000 1.083 156 R CB 0.005 30.329 30.300 0.041 0.000 1.596 156 R HN 0.729 nan 8.270 nan 0.000 0.522 157 T N 3.101 117.703 114.554 0.080 0.000 2.888 157 T HA 0.243 4.595 4.350 0.004 0.000 0.301 157 T C 0.479 175.220 174.700 0.068 0.000 1.001 157 T CA 0.142 62.300 62.100 0.097 0.000 1.147 157 T CB 0.202 69.174 68.868 0.172 0.000 0.931 157 T HN 0.454 nan 8.240 nan 0.000 0.541 158 R N 2.259 122.790 120.500 0.053 0.000 2.756 158 R HA 0.502 4.845 4.340 0.004 0.000 0.273 158 R C -1.416 174.902 176.300 0.030 0.000 1.030 158 R CA -1.023 55.098 56.100 0.035 0.000 0.887 158 R CB 1.033 31.351 30.300 0.030 0.000 1.274 158 R HN 0.549 nan 8.270 nan 0.000 0.461 159 I N 1.036 121.614 120.570 0.014 0.000 2.472 159 I HA 0.341 4.514 4.170 0.004 0.000 0.290 159 I C -0.807 175.329 176.117 0.032 0.000 1.016 159 I CA -0.514 60.795 61.300 0.015 0.000 1.348 159 I CB 0.788 38.769 38.000 -0.032 0.000 1.417 159 I HN 0.454 nan 8.210 nan 0.000 0.521 160 K N 4.621 125.054 120.400 0.056 0.000 2.464 160 K HA 0.374 4.697 4.320 0.004 0.000 0.253 160 K C -1.081 175.570 176.600 0.084 0.000 0.933 160 K CA -0.683 55.635 56.287 0.051 0.000 0.801 160 K CB 2.167 34.684 32.500 0.027 0.000 1.271 160 K HN 0.530 nan 8.250 nan 0.000 0.430 161 T N 2.949 117.556 114.554 0.089 0.000 2.780 161 T HA 0.333 4.686 4.350 0.004 0.000 0.294 161 T C 0.622 175.254 174.700 -0.114 0.000 0.949 161 T CA -0.489 61.632 62.100 0.035 0.000 1.074 161 T CB 0.231 69.139 68.868 0.068 0.000 0.910 161 T HN 0.213 nan 8.240 nan 0.000 0.501 162 L N 2.897 123.979 121.223 -0.235 0.000 2.380 162 L HA 0.218 4.561 4.340 0.004 0.000 0.273 162 L C 1.350 178.122 176.870 -0.163 0.000 1.138 162 L CA -0.521 54.168 54.840 -0.252 0.000 0.832 162 L CB 0.238 42.080 42.059 -0.361 0.000 1.124 162 L HN 0.564 nan 8.230 nan 0.000 0.454 163 T N 1.193 115.686 114.554 -0.102 0.000 2.932 163 T HA -0.082 4.270 4.350 0.004 0.000 0.312 163 T C 1.328 176.009 174.700 -0.031 0.000 1.071 163 T CA 0.054 62.128 62.100 -0.044 0.000 1.128 163 T CB 0.261 69.118 68.868 -0.019 0.000 0.984 163 T HN 0.581 nan 8.240 nan 0.000 0.549 164 H N 2.797 121.819 119.070 -0.080 0.000 2.387 164 H HA -0.124 4.434 4.556 0.004 0.000 0.299 164 H C 1.389 176.691 175.328 -0.044 0.000 1.099 164 H CA 2.089 58.093 56.048 -0.073 0.000 1.315 164 H CB 0.293 30.017 29.762 -0.064 0.000 1.380 164 H HN 0.688 nan 8.280 nan 0.000 0.513 165 D N -0.337 120.034 120.400 -0.048 0.000 2.117 165 D HA -0.112 4.530 4.640 0.004 0.000 0.197 165 D C 1.888 178.160 176.300 -0.046 0.000 0.987 165 D CA 1.548 55.511 54.000 -0.062 0.000 0.829 165 D CB -0.297 40.500 40.800 -0.005 0.000 0.961 165 D HN 0.396 nan 8.370 nan 0.000 0.460 166 T N 1.214 115.772 114.554 0.007 0.000 2.777 166 T HA -0.081 4.271 4.350 0.004 0.000 0.266 166 T C 2.037 176.758 174.700 0.035 0.000 1.040 166 T CA 0.679 62.841 62.100 0.103 0.000 1.141 166 T CB 0.073 69.027 68.868 0.143 0.000 0.868 166 T HN 0.142 nan 8.240 nan 0.000 0.444 167 R N 0.521 120.963 120.500 -0.098 0.000 2.073 167 R HA -0.033 4.310 4.340 0.004 0.000 0.234 167 R C 2.529 178.744 176.300 -0.141 0.000 1.134 167 R CA 1.055 57.066 56.100 -0.149 0.000 0.952 167 R CB -1.022 29.133 30.300 -0.242 0.000 0.850 167 R HN 0.256 nan 8.270 nan 0.000 0.433 168 V N 1.441 121.211 119.914 -0.240 0.000 2.332 168 V HA -0.281 3.841 4.120 0.004 0.000 0.248 168 V C 2.554 178.615 176.094 -0.055 0.000 1.055 168 V CA 2.040 64.234 62.300 -0.177 0.000 1.038 168 V CB -0.788 30.897 31.823 -0.230 0.000 0.651 168 V HN 0.418 nan 8.190 nan 0.000 0.450 169 A N 0.198 123.013 122.820 -0.007 0.000 1.902 169 A HA -0.203 4.119 4.320 0.004 0.000 0.217 169 A C 1.940 179.590 177.584 0.110 0.000 1.181 169 A CA 2.102 54.170 52.037 0.053 0.000 0.623 169 A CB -0.593 18.466 19.000 0.098 0.000 0.818 169 A HN 0.590 nan 8.150 nan 0.000 0.443 170 N N 0.143 118.960 118.700 0.196 0.000 2.467 170 N HA -0.054 4.689 4.740 0.004 0.000 0.184 170 N C 1.682 177.399 175.510 0.345 0.000 1.106 170 N CA 1.067 54.352 53.050 0.393 0.000 0.892 170 N CB -0.216 38.587 38.487 0.526 0.000 0.969 170 N HN 0.604 nan 8.380 nan 0.000 0.454 171 S N 0.244 116.033 115.700 0.147 0.000 2.465 171 S HA -0.098 4.375 4.470 0.004 0.000 0.241 171 S C 1.830 176.493 174.600 0.105 0.000 1.000 171 S CA 0.409 58.694 58.200 0.142 0.000 0.964 171 S CB -0.136 63.079 63.200 0.026 0.000 0.763 171 S HN 0.200 nan 8.310 nan 0.000 0.512 172 R N 0.167 120.619 120.500 -0.079 0.000 2.134 172 R HA -0.137 4.206 4.340 0.004 0.000 0.248 172 R C 1.550 177.672 176.300 -0.296 0.000 1.143 172 R CA 2.242 58.149 56.100 -0.322 0.000 0.957 172 R CB -0.559 29.285 30.300 -0.761 0.000 0.867 172 R HN 0.573 nan 8.270 nan 0.000 0.441 173 F N -1.625 118.436 119.950 0.185 0.000 2.710 173 F HA 0.043 4.573 4.527 0.005 0.000 0.298 173 F C 0.717 176.451 175.800 -0.110 0.000 1.137 173 F CA 0.403 58.438 58.000 0.059 0.000 1.444 173 F CB 0.202 39.252 39.000 0.085 0.000 1.111 173 F HN -0.116 nan 8.300 nan 0.000 0.580 174 F N 0.362 120.430 119.950 0.195 0.000 2.798 174 F HA 0.259 4.788 4.527 0.004 0.000 0.333 174 F C 0.101 175.946 175.800 0.074 0.000 1.324 174 F CA -1.251 56.834 58.000 0.141 0.000 1.183 174 F CB -0.604 38.443 39.000 0.077 0.000 1.132 174 F HN -0.167 nan 8.300 nan 0.000 0.521 175 D N 1.481 121.969 120.400 0.147 0.000 2.779 175 D HA -0.302 4.340 4.640 0.004 0.000 0.223 175 D C 0.255 176.602 176.300 0.077 0.000 1.227 175 D CA 0.966 55.018 54.000 0.086 0.000 0.653 175 D CB -0.973 39.872 40.800 0.074 0.000 0.973 175 D HN 0.633 nan 8.370 nan 0.000 0.402 176 N N -0.407 118.333 118.700 0.067 0.000 2.693 176 N HA -0.246 4.497 4.740 0.004 0.000 0.249 176 N C -0.658 174.876 175.510 0.040 0.000 1.119 176 N CA 1.328 54.402 53.050 0.039 0.000 0.717 176 N CB -0.264 38.231 38.487 0.014 0.000 1.071 176 N HN 0.410 nan 8.380 nan 0.000 0.555 177 D N -0.317 120.122 120.400 0.066 0.000 2.441 177 D HA 0.317 4.960 4.640 0.004 0.000 0.231 177 D C 1.006 177.302 176.300 -0.006 0.000 1.073 177 D CA -0.564 53.456 54.000 0.033 0.000 0.850 177 D CB 1.023 41.850 40.800 0.046 0.000 1.062 177 D HN -0.094 nan 8.370 nan 0.000 0.524 178 V N 3.958 123.848 119.914 -0.039 0.000 2.469 178 V HA -0.242 3.881 4.120 0.004 0.000 0.251 178 V C 1.786 177.799 176.094 -0.135 0.000 1.064 178 V CA 1.400 63.640 62.300 -0.099 0.000 1.066 178 V CB -0.486 31.282 31.823 -0.092 0.000 0.667 178 V HN 0.589 nan 8.190 nan 0.000 0.461 179 N N 0.086 118.733 118.700 -0.089 0.000 2.453 179 N HA -0.137 4.606 4.740 0.004 0.000 0.183 179 N C 1.719 177.137 175.510 -0.152 0.000 1.041 179 N CA 0.855 53.845 53.050 -0.102 0.000 0.900 179 N CB -0.216 38.238 38.487 -0.054 0.000 0.961 179 N HN 0.605 nan 8.380 nan 0.000 0.443 180 Q N 0.178 119.878 119.800 -0.168 0.000 2.424 180 Q HA 0.120 4.463 4.340 0.004 0.000 0.204 180 Q C 0.019 175.619 176.000 -0.667 0.000 0.933 180 Q CA 0.120 55.785 55.803 -0.230 0.000 0.929 180 Q CB 0.693 29.434 28.738 0.006 0.000 1.037 180 Q HN 0.122 nan 8.270 nan 0.000 0.511 181 V N 3.520 122.989 119.914 -0.742 0.000 2.555 181 V HA 0.099 4.222 4.120 0.004 0.000 0.286 181 V C -2.067 173.532 176.094 -0.825 0.000 1.044 181 V CA -1.330 60.303 62.300 -1.111 0.000 1.026 181 V CB 0.434 31.881 31.823 -0.627 0.000 0.981 181 V HN 0.065 nan 8.190 nan 0.000 0.480 182 P HA 0.097 nan 4.420 nan 0.000 0.267 182 P C 0.345 177.360 177.300 -0.474 0.000 1.200 182 P CA 0.073 62.812 63.100 -0.602 0.000 0.772 182 P CB 0.523 31.859 31.700 -0.606 0.000 0.855 183 K N 1.112 121.232 120.400 -0.467 0.000 2.361 183 K HA 0.043 4.366 4.320 0.004 0.000 0.196 183 K C -0.068 176.043 176.600 -0.815 0.000 1.039 183 K CA 0.830 56.708 56.287 -0.683 0.000 1.001 183 K CB 0.040 31.996 32.500 -0.906 0.000 0.795 183 K HN 0.486 nan 8.250 nan 0.000 0.495 184 Y N -0.552 119.657 120.300 -0.151 0.000 2.576 184 Y HA 0.633 5.186 4.550 0.004 0.000 0.346 184 Y C -0.403 175.431 175.900 -0.111 0.000 1.018 184 Y CA -1.510 56.510 58.100 -0.132 0.000 1.050 184 Y CB 1.939 40.345 38.460 -0.089 0.000 1.280 184 Y HN -0.207 nan 8.280 nan 0.000 0.474 185 A N 1.170 124.016 122.820 0.044 0.000 2.587 185 A HA 0.767 5.089 4.320 0.004 0.000 0.293 185 A C -2.258 175.369 177.584 0.071 0.000 1.087 185 A CA -0.669 51.382 52.037 0.023 0.000 0.692 185 A CB 1.416 20.337 19.000 -0.131 0.000 1.291 185 A HN 0.544 nan 8.150 nan 0.000 0.407 186 L N 0.901 122.169 121.223 0.075 0.000 2.307 186 L HA 0.792 5.134 4.340 0.004 0.000 0.282 186 L C 0.500 177.424 176.870 0.090 0.000 1.051 186 L CA 0.508 55.378 54.840 0.050 0.000 0.804 186 L CB 1.525 43.583 42.059 -0.001 0.000 1.197 186 L HN 0.840 nan 8.230 nan 0.000 0.431 187 T N 2.624 117.228 114.554 0.083 0.000 2.956 187 T HA 0.535 4.887 4.350 0.004 0.000 0.312 187 T C -0.745 174.003 174.700 0.080 0.000 1.151 187 T CA -0.560 61.599 62.100 0.098 0.000 1.024 187 T CB 1.068 70.021 68.868 0.143 0.000 1.140 187 T HN 0.459 nan 8.240 nan 0.000 0.473 188 V N 2.788 122.760 119.914 0.096 0.000 2.999 188 V HA 0.745 4.868 4.120 0.004 0.000 0.307 188 V C 1.052 177.163 176.094 0.028 0.000 1.084 188 V CA 0.123 62.485 62.300 0.104 0.000 1.155 188 V CB 0.051 31.952 31.823 0.131 0.000 0.975 188 V HN 1.020 nan 8.190 nan 0.000 0.490 189 G N 1.524 110.341 108.800 0.029 0.000 2.557 189 G HA2 0.423 4.386 3.960 0.004 0.000 0.292 189 G HA3 0.423 4.386 3.960 0.004 0.000 0.292 189 G C 0.695 175.581 174.900 -0.023 0.000 1.237 189 G CA -0.183 44.923 45.100 0.011 0.000 0.978 189 G HN 0.848 nan 8.290 nan 0.000 0.498 190 V N 1.011 120.920 119.914 -0.008 0.000 2.358 190 V HA -0.074 4.049 4.120 0.004 0.000 0.246 190 V C 3.046 179.138 176.094 -0.003 0.000 1.047 190 V CA 2.386 64.678 62.300 -0.013 0.000 1.035 190 V CB -0.968 30.867 31.823 0.020 0.000 0.658 190 V HN 0.827 nan 8.190 nan 0.000 0.452 191 G N -0.062 108.747 108.800 0.014 0.000 2.422 191 G HA2 -0.234 3.728 3.960 0.004 0.000 0.218 191 G HA3 -0.234 3.728 3.960 0.004 0.000 0.218 191 G C 1.672 176.583 174.900 0.017 0.000 1.146 191 G CA 1.551 46.664 45.100 0.022 0.000 0.769 191 G HN 0.490 nan 8.290 nan 0.000 0.547 192 T N 1.509 116.068 114.554 0.008 0.000 2.708 192 T HA -0.074 4.279 4.350 0.004 0.000 0.266 192 T C 2.415 177.114 174.700 -0.000 0.000 1.037 192 T CA 1.069 63.176 62.100 0.012 0.000 1.146 192 T CB -0.238 68.648 68.868 0.030 0.000 0.865 192 T HN 0.165 nan 8.240 nan 0.000 0.435 193 L N 0.291 121.463 121.223 -0.085 0.000 2.093 193 L HA 0.027 4.369 4.340 0.004 0.000 0.208 193 L C 2.429 179.287 176.870 -0.020 0.000 1.085 193 L CA 0.976 55.712 54.840 -0.174 0.000 0.755 193 L CB -0.560 41.314 42.059 -0.308 0.000 0.904 193 L HN 0.224 nan 8.230 nan 0.000 0.435 194 L N -0.590 120.661 121.223 0.048 0.000 2.275 194 L HA -0.172 4.171 4.340 0.004 0.000 0.215 194 L C 1.684 178.678 176.870 0.206 0.000 1.119 194 L CA 0.598 55.553 54.840 0.192 0.000 0.790 194 L CB -0.470 41.668 42.059 0.132 0.000 0.919 194 L HN 0.266 nan 8.230 nan 0.000 0.443 195 D N 0.559 121.026 120.400 0.112 0.000 2.348 195 D HA 0.038 4.681 4.640 0.004 0.000 0.216 195 D C 1.058 177.424 176.300 0.109 0.000 0.970 195 D CA 0.381 54.431 54.000 0.083 0.000 0.889 195 D CB 0.067 40.886 40.800 0.033 0.000 0.912 195 D HN 0.227 nan 8.370 nan 0.000 0.524 196 A N 0.714 123.635 122.820 0.169 0.000 2.407 196 A HA 0.036 4.358 4.320 0.004 0.000 0.248 196 A C 1.433 179.155 177.584 0.230 0.000 1.082 196 A CA -0.220 51.909 52.037 0.152 0.000 0.785 196 A CB 0.592 19.719 19.000 0.212 0.000 1.020 196 A HN 0.055 nan 8.150 nan 0.000 0.489 197 E N 0.308 120.590 120.200 0.136 0.000 2.110 197 E HA -0.129 4.224 4.350 0.004 0.000 0.193 197 E C 0.470 177.253 176.600 0.305 0.000 0.988 197 E CA 1.361 57.869 56.400 0.181 0.000 0.804 197 E CB 0.152 29.934 29.700 0.136 0.000 0.745 197 E HN 0.743 nan 8.360 nan 0.000 0.458 198 E N -0.622 119.724 120.200 0.244 0.000 2.331 198 E HA 0.361 4.714 4.350 0.004 0.000 0.275 198 E C -1.856 174.792 176.600 0.080 0.000 0.895 198 E CA -0.674 55.861 56.400 0.225 0.000 0.753 198 E CB 2.297 32.141 29.700 0.239 0.000 1.216 198 E HN -0.089 nan 8.360 nan 0.000 0.434 199 V N 4.510 124.390 119.914 -0.058 0.000 2.588 199 V HA 0.481 4.604 4.120 0.004 0.000 0.304 199 V C -0.414 175.677 176.094 -0.004 0.000 1.042 199 V CA -0.687 61.562 62.300 -0.084 0.000 0.877 199 V CB 1.749 33.380 31.823 -0.319 0.000 0.996 199 V HN 0.793 nan 8.190 nan 0.000 0.425 200 M N 6.211 125.841 119.600 0.050 0.000 2.142 200 M HA 0.592 5.075 4.480 0.004 0.000 0.299 200 M C -1.926 174.380 176.300 0.010 0.000 0.960 200 M CA -0.453 54.876 55.300 0.049 0.000 0.920 200 M CB 1.124 33.807 32.600 0.138 0.000 1.541 200 M HN 0.432 nan 8.290 nan 0.000 0.429 201 I N 5.429 125.977 120.570 -0.037 0.000 2.377 201 I HA 0.392 4.565 4.170 0.004 0.000 0.293 201 I C -0.777 175.300 176.117 -0.067 0.000 0.987 201 I CA -0.803 60.465 61.300 -0.054 0.000 1.185 201 I CB 1.486 39.445 38.000 -0.069 0.000 1.341 201 I HN 0.592 nan 8.210 nan 0.000 0.455 202 L N 6.994 128.180 121.223 -0.062 0.000 2.295 202 L HA 0.485 4.827 4.340 0.004 0.000 0.285 202 L C -0.069 176.762 176.870 -0.065 0.000 1.035 202 L CA -0.541 54.260 54.840 -0.065 0.000 0.806 202 L CB 1.591 43.614 42.059 -0.060 0.000 1.214 202 L HN 0.204 nan 8.230 nan 0.000 0.426 203 V N 5.542 125.413 119.914 -0.071 0.000 2.409 203 V HA 0.519 4.641 4.120 0.004 0.000 0.290 203 V C -0.280 175.785 176.094 -0.049 0.000 1.017 203 V CA -0.560 61.704 62.300 -0.060 0.000 0.841 203 V CB 1.718 33.497 31.823 -0.074 0.000 1.003 203 V HN 0.473 nan 8.190 nan 0.000 0.426 204 L N 4.368 125.573 121.223 -0.029 0.000 2.381 204 L HA 0.941 5.284 4.340 0.004 0.000 0.274 204 L C 0.482 177.348 176.870 -0.007 0.000 0.988 204 L CA -0.373 54.457 54.840 -0.018 0.000 0.824 204 L CB 1.892 43.947 42.059 -0.006 0.000 1.263 204 L HN 0.925 nan 8.230 nan 0.000 0.410 205 G N 1.256 110.051 108.800 -0.007 0.000 2.675 205 G HA2 -0.188 3.774 3.960 0.004 0.000 0.686 205 G HA3 -0.188 3.774 3.960 0.004 0.000 0.686 205 G C 0.446 175.345 174.900 -0.001 0.000 1.215 205 G CA -0.201 44.899 45.100 0.000 0.000 0.777 205 G HN 0.790 nan 8.290 nan 0.000 0.638 206 S N -0.398 115.303 115.700 0.002 0.000 2.447 206 S HA -0.106 4.366 4.470 0.004 0.000 0.233 206 S C 1.843 176.450 174.600 0.010 0.000 1.006 206 S CA 1.751 59.953 58.200 0.003 0.000 0.957 206 S CB -0.059 63.143 63.200 0.004 0.000 0.773 206 S HN 0.754 nan 8.310 nan 0.000 0.507 207 Q N 0.599 120.407 119.800 0.014 0.000 2.291 207 Q HA 0.027 4.369 4.340 0.004 0.000 0.206 207 Q C 1.084 177.100 176.000 0.026 0.000 0.976 207 Q CA 0.759 56.575 55.803 0.021 0.000 0.875 207 Q CB 0.045 28.795 28.738 0.020 0.000 0.927 207 Q HN 0.412 nan 8.270 nan 0.000 0.450 208 K N -0.924 119.486 120.400 0.016 0.000 2.387 208 K HA 0.196 4.518 4.320 0.004 0.000 0.198 208 K C 1.297 177.905 176.600 0.012 0.000 1.022 208 K CA 0.351 56.648 56.287 0.017 0.000 1.128 208 K CB 0.530 33.028 32.500 -0.003 0.000 0.853 208 K HN 0.074 nan 8.250 nan 0.000 0.523 209 A N 1.371 124.195 122.820 0.007 0.000 1.933 209 A HA -0.081 4.241 4.320 0.004 0.000 0.218 209 A C 2.133 179.701 177.584 -0.028 0.000 1.175 209 A CA 1.080 53.109 52.037 -0.012 0.000 0.628 209 A CB -0.449 18.545 19.000 -0.009 0.000 0.814 209 A HN 0.200 nan 8.150 nan 0.000 0.444 210 L N -1.006 120.216 121.223 -0.001 0.000 2.109 210 L HA -0.127 4.215 4.340 0.004 0.000 0.207 210 L C 3.063 179.845 176.870 -0.147 0.000 1.086 210 L CA 0.874 55.679 54.840 -0.058 0.000 0.760 210 L CB -0.517 41.577 42.059 0.058 0.000 0.910 210 L HN 0.433 nan 8.230 nan 0.000 0.437 211 A N -0.099 122.761 122.820 0.065 0.000 1.933 211 A HA -0.181 4.142 4.320 0.004 0.000 0.218 211 A C 2.290 179.856 177.584 -0.030 0.000 1.175 211 A CA 1.249 53.362 52.037 0.127 0.000 0.628 211 A CB -0.589 18.528 19.000 0.195 0.000 0.814 211 A HN 0.346 nan 8.150 nan 0.000 0.444 212 L N -0.626 120.568 121.223 -0.049 0.000 2.056 212 L HA -0.199 4.144 4.340 0.004 0.000 0.207 212 L C 2.789 179.596 176.870 -0.104 0.000 1.078 212 L CA 2.141 56.938 54.840 -0.071 0.000 0.749 212 L CB -0.519 41.500 42.059 -0.067 0.000 0.901 212 L HN 0.650 nan 8.230 nan 0.000 0.433 213 Q N -0.394 119.325 119.800 -0.134 0.000 2.084 213 Q HA -0.219 4.123 4.340 0.004 0.000 0.202 213 Q C 2.101 177.967 176.000 -0.224 0.000 0.978 213 Q CA 1.795 57.506 55.803 -0.154 0.000 0.844 213 Q CB 0.020 28.661 28.738 -0.162 0.000 0.898 213 Q HN 0.585 nan 8.270 nan 0.000 0.426 214 A N 0.801 123.396 122.820 -0.376 0.000 1.902 214 A HA -0.118 4.205 4.320 0.004 0.000 0.217 214 A C 2.282 179.741 177.584 -0.210 0.000 1.181 214 A CA 1.721 53.476 52.037 -0.471 0.000 0.623 214 A CB -0.914 17.532 19.000 -0.923 0.000 0.818 214 A HN 0.550 nan 8.150 nan 0.000 0.443 215 A N -0.835 121.913 122.820 -0.120 0.000 1.902 215 A HA 0.028 4.351 4.320 0.004 0.000 0.217 215 A C 2.203 179.763 177.584 -0.041 0.000 1.181 215 A CA 1.998 54.007 52.037 -0.047 0.000 0.623 215 A CB -0.684 18.295 19.000 -0.034 0.000 0.818 215 A HN 0.411 nan 8.150 nan 0.000 0.443 216 V N -0.821 119.062 119.914 -0.051 0.000 2.575 216 V HA -0.048 4.074 4.120 0.004 0.000 0.242 216 V C 1.960 178.054 176.094 -0.001 0.000 1.045 216 V CA 1.737 64.033 62.300 -0.007 0.000 1.065 216 V CB -0.445 31.383 31.823 0.009 0.000 0.717 216 V HN 0.605 nan 8.190 nan 0.000 0.467 217 E N -0.073 120.103 120.200 -0.040 0.000 2.489 217 E HA 0.238 4.590 4.350 0.004 0.000 0.204 217 E C 1.116 177.674 176.600 -0.070 0.000 1.006 217 E CA 0.260 56.633 56.400 -0.045 0.000 0.936 217 E CB 0.644 30.314 29.700 -0.049 0.000 1.002 217 E HN 0.576 nan 8.360 nan 0.000 0.488 218 G N 0.340 109.080 108.800 -0.101 0.000 2.543 218 G HA2 0.266 4.228 3.960 0.004 0.000 0.290 218 G HA3 0.266 4.228 3.960 0.004 0.000 0.290 218 G C -0.137 174.728 174.900 -0.058 0.000 1.310 218 G CA -0.538 44.494 45.100 -0.114 0.000 1.025 218 G HN 0.125 nan 8.290 nan 0.000 0.502 219 C N -1.484 117.793 119.300 -0.039 0.000 2.325 219 C HA 0.526 4.988 4.460 0.004 0.000 0.370 219 C C 0.679 175.682 174.990 0.021 0.000 1.217 219 C CA -0.589 58.425 59.018 -0.006 0.000 2.254 219 C CB 1.268 29.009 27.740 0.002 0.000 2.282 219 C HN 0.438 nan 8.230 nan 0.000 0.564 220 V N 3.506 123.438 119.914 0.029 0.000 2.521 220 V HA 0.269 4.391 4.120 0.004 0.000 0.286 220 V C 0.013 176.146 176.094 0.065 0.000 1.034 220 V CA 0.598 62.928 62.300 0.049 0.000 1.045 220 V CB -0.059 31.786 31.823 0.036 0.000 0.974 220 V HN 1.109 nan 8.190 nan 0.000 0.480 221 N N 1.212 119.980 118.700 0.113 0.000 2.745 221 N HA 0.247 4.990 4.740 0.004 0.000 0.256 221 N C 0.046 175.696 175.510 0.233 0.000 1.268 221 N CA -0.635 52.502 53.050 0.145 0.000 0.887 221 N CB 0.826 39.429 38.487 0.193 0.000 1.575 221 N HN 0.696 nan 8.380 nan 0.000 0.496 222 H N 0.167 119.288 119.070 0.085 0.000 2.547 222 H HA 0.241 4.799 4.556 0.004 0.000 0.266 222 H C 0.463 175.822 175.328 0.051 0.000 0.988 222 H CA -0.366 55.721 56.048 0.065 0.000 1.147 222 H CB 0.184 29.972 29.762 0.042 0.000 1.365 222 H HN 0.329 nan 8.280 nan 0.000 0.589 223 M N 0.208 119.950 119.600 0.236 0.000 2.236 223 M HA -0.024 4.458 4.480 0.004 0.000 0.266 223 M C -0.302 175.891 176.300 -0.178 0.000 1.070 223 M CA 0.750 56.030 55.300 -0.033 0.000 1.137 223 M CB -0.310 32.303 32.600 0.022 0.000 1.378 223 M HN 0.401 nan 8.290 nan 0.000 0.426 224 W N 1.285 122.620 121.300 0.058 0.000 2.347 224 W HA 0.255 4.917 4.660 0.003 0.000 0.321 224 W C 1.306 177.852 176.519 0.044 0.000 0.971 224 W CA -0.410 56.958 57.345 0.038 0.000 1.508 224 W CB 0.030 29.505 29.460 0.024 0.000 1.299 224 W HN 0.192 nan 8.180 nan 0.000 0.399 225 T N -1.588 113.063 114.554 0.163 0.000 3.051 225 T HA -0.210 4.143 4.350 0.004 0.000 0.269 225 T C 1.707 176.474 174.700 0.113 0.000 1.127 225 T CA 0.631 62.808 62.100 0.130 0.000 1.107 225 T CB -0.033 68.887 68.868 0.086 0.000 0.898 225 T HN 0.275 nan 8.240 nan 0.000 0.517 226 I N 3.221 123.868 120.570 0.129 0.000 2.530 226 I HA -0.153 4.020 4.170 0.004 0.000 0.257 226 I C 2.357 178.519 176.117 0.075 0.000 1.179 226 I CA 1.010 62.360 61.300 0.083 0.000 1.440 226 I CB -0.489 37.565 38.000 0.090 0.000 1.087 226 I HN 0.456 nan 8.210 nan 0.000 0.440 227 S N -0.535 115.231 115.700 0.110 0.000 2.507 227 S HA -0.203 4.270 4.470 0.004 0.000 0.235 227 S C 2.327 176.967 174.600 0.067 0.000 0.988 227 S CA 0.666 58.914 58.200 0.079 0.000 0.944 227 S CB -1.933 61.327 63.200 0.100 0.000 0.762 227 S HN 0.716 nan 8.310 nan 0.000 0.526 228 C N 1.031 120.372 119.300 0.070 0.000 2.419 228 C HA 0.153 4.616 4.460 0.004 0.000 0.283 228 C C 2.303 177.332 174.990 0.065 0.000 1.373 228 C CA -0.046 59.010 59.018 0.062 0.000 1.781 228 C CB -1.947 25.825 27.740 0.054 0.000 1.886 228 C HN 0.597 nan 8.230 nan 0.000 0.520 229 L N 0.655 121.908 121.223 0.050 0.000 2.362 229 L HA -0.135 4.208 4.340 0.004 0.000 0.219 229 L C 2.944 179.864 176.870 0.084 0.000 1.134 229 L CA 1.283 56.159 54.840 0.060 0.000 0.807 229 L CB -0.778 41.288 42.059 0.013 0.000 0.927 229 L HN 0.505 nan 8.230 nan 0.000 0.447 230 Q N 0.046 119.884 119.800 0.063 0.000 2.291 230 Q HA -0.125 4.218 4.340 0.004 0.000 0.206 230 Q C 1.912 177.950 176.000 0.063 0.000 0.976 230 Q CA 1.008 56.846 55.803 0.058 0.000 0.875 230 Q CB 0.031 28.794 28.738 0.041 0.000 0.927 230 Q HN 0.581 nan 8.270 nan 0.000 0.450 231 L N -0.572 120.694 121.223 0.073 0.000 2.607 231 L HA 0.117 4.460 4.340 0.004 0.000 0.228 231 L C 0.921 177.833 176.870 0.070 0.000 1.123 231 L CA -0.182 54.693 54.840 0.059 0.000 0.890 231 L CB 0.081 42.171 42.059 0.052 0.000 1.103 231 L HN 0.217 nan 8.230 nan 0.000 0.468 232 H N 2.470 121.556 119.070 0.027 0.000 2.527 232 H HA 0.182 4.741 4.556 0.006 0.000 0.321 232 H C -1.583 173.768 175.328 0.040 0.000 1.087 232 H CA -1.582 54.485 56.048 0.031 0.000 1.337 232 H CB 2.149 31.929 29.762 0.030 0.000 1.440 232 H HN -0.096 nan 8.280 nan 0.000 0.490 233 P HA -0.031 nan 4.420 nan 0.000 0.226 233 P C -0.095 177.254 177.300 0.081 0.000 1.153 233 P CA 0.874 63.933 63.100 -0.068 0.000 0.777 233 P CB 0.664 32.294 31.700 -0.118 0.000 0.794 234 K N -0.008 120.571 120.400 0.298 0.000 2.950 234 K HA 0.543 4.866 4.320 0.004 0.000 0.199 234 K C -1.409 175.389 176.600 0.330 0.000 1.144 234 K CA -0.393 56.079 56.287 0.308 0.000 0.983 234 K CB 0.856 33.512 32.500 0.261 0.000 1.187 234 K HN -0.097 nan 8.250 nan 0.000 0.595 235 A N 3.416 126.359 122.820 0.206 0.000 2.350 235 A HA 0.799 5.122 4.320 0.004 0.000 0.324 235 A C -0.784 176.815 177.584 0.025 0.000 1.118 235 A CA -0.732 51.345 52.037 0.065 0.000 0.783 235 A CB 0.670 19.696 19.000 0.043 0.000 1.236 235 A HN 0.560 nan 8.150 nan 0.000 0.457 236 I N 1.808 122.365 120.570 -0.022 0.000 2.582 236 I HA 0.392 4.565 4.170 0.004 0.000 0.292 236 I C -0.584 175.455 176.117 -0.130 0.000 1.066 236 I CA -0.232 61.017 61.300 -0.086 0.000 1.053 236 I CB 2.201 40.153 38.000 -0.080 0.000 1.241 236 I HN 0.581 nan 8.210 nan 0.000 0.421 237 M N 5.845 125.318 119.600 -0.211 0.000 2.243 237 M HA 0.523 5.005 4.480 0.004 0.000 0.324 237 M C -1.137 174.988 176.300 -0.292 0.000 1.031 237 M CA -0.874 54.299 55.300 -0.211 0.000 0.949 237 M CB 2.451 34.926 32.600 -0.209 0.000 1.615 237 M HN 0.204 nan 8.290 nan 0.000 0.430 238 V N 2.818 122.583 119.914 -0.248 0.000 2.378 238 V HA 0.433 4.555 4.120 0.004 0.000 0.288 238 V C -0.556 175.415 176.094 -0.206 0.000 1.016 238 V CA -0.609 61.507 62.300 -0.307 0.000 0.840 238 V CB 1.383 33.064 31.823 -0.237 0.000 0.994 238 V HN 0.981 nan 8.190 nan 0.000 0.431 239 C N 3.956 123.127 119.300 -0.217 0.000 2.493 239 C HA 0.713 5.175 4.460 0.004 0.000 0.326 239 C C 0.075 174.996 174.990 -0.115 0.000 1.200 239 C CA -0.857 58.072 59.018 -0.148 0.000 1.739 239 C CB 1.557 29.205 27.740 -0.152 0.000 2.300 239 C HN 0.965 nan 8.230 nan 0.000 0.500 240 D N 0.495 120.850 120.400 -0.075 0.000 2.506 240 D HA 0.151 4.793 4.640 0.004 0.000 0.272 240 D C 0.768 177.039 176.300 -0.047 0.000 1.214 240 D CA -0.556 53.413 54.000 -0.053 0.000 1.067 240 D CB 0.335 41.116 40.800 -0.031 0.000 1.117 240 D HN 0.727 nan 8.370 nan 0.000 0.578 241 E N -0.592 119.589 120.200 -0.032 0.000 2.028 241 E HA -0.072 4.280 4.350 0.004 0.000 0.190 241 E C -0.866 175.722 176.600 -0.020 0.000 0.984 241 E CA 0.565 56.950 56.400 -0.025 0.000 0.800 241 E CB -0.892 28.799 29.700 -0.016 0.000 0.758 241 E HN 0.282 nan 8.360 nan 0.000 0.448 242 P HA -0.163 nan 4.420 nan 0.000 0.217 242 P C 1.372 178.663 177.300 -0.015 0.000 1.148 242 P CA 1.925 65.018 63.100 -0.011 0.000 0.828 242 P CB -0.120 31.576 31.700 -0.006 0.000 0.783 243 S N -1.885 113.800 115.700 -0.023 0.000 2.522 243 S HA -0.067 4.406 4.470 0.004 0.000 0.227 243 S C 1.609 176.188 174.600 -0.034 0.000 0.986 243 S CA 1.315 59.498 58.200 -0.028 0.000 0.929 243 S CB -1.662 61.515 63.200 -0.038 0.000 0.769 243 S HN 0.280 nan 8.310 nan 0.000 0.529 244 T N -1.264 113.270 114.554 -0.032 0.000 3.107 244 T HA 0.298 4.650 4.350 0.004 0.000 0.249 244 T C 1.545 176.235 174.700 -0.017 0.000 1.096 244 T CA -0.221 61.862 62.100 -0.028 0.000 1.012 244 T CB -0.322 68.531 68.868 -0.026 0.000 0.977 244 T HN 0.117 nan 8.240 nan 0.000 0.527 245 M N 1.491 121.082 119.600 -0.016 0.000 2.346 245 M HA 0.047 4.530 4.480 0.004 0.000 0.263 245 M C 1.532 177.824 176.300 -0.013 0.000 1.064 245 M CA 1.135 56.428 55.300 -0.011 0.000 1.083 245 M CB -0.750 31.845 32.600 -0.009 0.000 1.399 245 M HN 0.321 nan 8.290 nan 0.000 0.435 246 E N 0.047 120.234 120.200 -0.021 0.000 2.474 246 E HA 0.254 4.606 4.350 0.004 0.000 0.195 246 E C 0.561 177.142 176.600 -0.031 0.000 1.039 246 E CA -0.011 56.372 56.400 -0.029 0.000 0.881 246 E CB 0.385 30.059 29.700 -0.044 0.000 0.970 246 E HN 0.447 nan 8.360 nan 0.000 0.486 247 L N 1.221 122.432 121.223 -0.019 0.000 2.453 247 L HA 0.179 4.522 4.340 0.004 0.000 0.261 247 L C 0.795 177.665 176.870 -0.001 0.000 1.179 247 L CA -0.265 54.571 54.840 -0.006 0.000 0.813 247 L CB 0.512 42.584 42.059 0.020 0.000 1.110 247 L HN -0.290 nan 8.230 nan 0.000 0.466 248 K N 0.447 120.848 120.400 0.001 0.000 2.355 248 K HA 0.060 4.382 4.320 0.004 0.000 0.270 248 K C 0.991 177.597 176.600 0.010 0.000 1.003 248 K CA -0.466 55.819 56.287 -0.002 0.000 0.957 248 K CB 1.242 33.735 32.500 -0.012 0.000 0.939 248 K HN 0.333 nan 8.250 nan 0.000 0.482 249 V N 3.434 123.351 119.914 0.005 0.000 2.324 249 V HA -0.333 3.790 4.120 0.004 0.000 0.250 249 V C 2.229 178.331 176.094 0.013 0.000 1.060 249 V CA 2.127 64.433 62.300 0.010 0.000 1.042 249 V CB -0.692 31.132 31.823 0.003 0.000 0.650 249 V HN 0.844 nan 8.190 nan 0.000 0.450 250 K N -0.348 120.052 120.400 0.000 0.000 2.211 250 K HA -0.136 4.186 4.320 0.004 0.000 0.203 250 K C 1.914 178.510 176.600 -0.007 0.000 1.050 250 K CA 1.820 58.102 56.287 -0.007 0.000 0.945 250 K CB -0.674 31.808 32.500 -0.031 0.000 0.732 250 K HN 0.441 nan 8.250 nan 0.000 0.451 251 T N 1.907 116.463 114.554 0.003 0.000 2.770 251 T HA -0.083 4.270 4.350 0.004 0.000 0.263 251 T C 1.716 176.498 174.700 0.136 0.000 1.039 251 T CA 0.978 63.094 62.100 0.027 0.000 1.142 251 T CB -0.192 68.723 68.868 0.078 0.000 0.868 251 T HN 0.094 nan 8.240 nan 0.000 0.435 252 L N 1.338 122.644 121.223 0.139 0.000 2.093 252 L HA 0.092 4.435 4.340 0.004 0.000 0.208 252 L C 2.518 179.460 176.870 0.120 0.000 1.085 252 L CA 1.598 56.537 54.840 0.165 0.000 0.755 252 L CB -0.570 41.542 42.059 0.088 0.000 0.904 252 L HN 0.079 nan 8.230 nan 0.000 0.435 253 R N -1.977 118.564 120.500 0.068 0.000 2.091 253 R HA -0.267 4.075 4.340 0.004 0.000 0.238 253 R C 2.385 178.705 176.300 0.033 0.000 1.136 253 R CA 1.978 58.103 56.100 0.042 0.000 0.959 253 R CB -0.615 29.703 30.300 0.030 0.000 0.856 253 R HN 0.467 nan 8.270 nan 0.000 0.437 254 Y N 0.198 120.418 120.300 -0.133 0.000 2.145 254 Y HA -0.222 4.331 4.550 0.004 0.000 0.286 254 Y C 1.655 177.425 175.900 -0.217 0.000 1.145 254 Y CA 1.854 59.811 58.100 -0.239 0.000 1.148 254 Y CB -0.424 37.778 38.460 -0.430 0.000 0.981 254 Y HN 0.010 nan 8.280 nan 0.000 0.507 255 F N 0.438 120.390 119.950 0.003 0.000 2.234 255 F HA -0.176 4.353 4.527 0.004 0.000 0.299 255 F C 2.312 178.035 175.800 -0.129 0.000 1.087 255 F CA 1.235 59.175 58.000 -0.099 0.000 1.340 255 F CB -0.875 38.113 39.000 -0.021 0.000 1.031 255 F HN 0.129 nan 8.300 nan 0.000 0.500 256 N N 0.487 119.236 118.700 0.081 0.000 2.120 256 N HA -0.166 4.576 4.740 0.004 0.000 0.188 256 N C 1.802 177.292 175.510 -0.033 0.000 1.024 256 N CA 1.407 54.467 53.050 0.016 0.000 0.852 256 N CB -0.286 38.211 38.487 0.015 0.000 1.003 256 N HN 0.417 nan 8.380 nan 0.000 0.424 257 E N 0.428 120.580 120.200 -0.080 0.000 2.047 257 E HA -0.129 4.223 4.350 0.004 0.000 0.191 257 E C 2.019 178.541 176.600 -0.131 0.000 0.987 257 E CA 0.513 56.850 56.400 -0.104 0.000 0.799 257 E CB -0.128 29.493 29.700 -0.132 0.000 0.752 257 E HN 0.085 nan 8.360 nan 0.000 0.449 258 L N 1.293 122.380 121.223 -0.228 0.000 2.021 258 L HA -0.227 4.115 4.340 0.004 0.000 0.215 258 L C 1.916 178.746 176.870 -0.066 0.000 1.074 258 L CA 1.750 56.471 54.840 -0.198 0.000 0.760 258 L CB -0.087 41.818 42.059 -0.258 0.000 0.889 258 L HN 0.068 nan 8.230 nan 0.000 0.433 259 E N -1.331 118.849 120.200 -0.034 0.000 2.474 259 E HA 0.170 4.522 4.350 0.004 0.000 0.195 259 E C 2.024 178.628 176.600 0.007 0.000 1.039 259 E CA 0.640 57.037 56.400 -0.004 0.000 0.881 259 E CB 0.052 29.734 29.700 -0.030 0.000 0.970 259 E HN 0.448 nan 8.360 nan 0.000 0.486 260 A N 1.928 124.745 122.820 -0.004 0.000 1.884 260 A HA -0.260 4.063 4.320 0.004 0.000 0.219 260 A C 1.992 179.592 177.584 0.026 0.000 1.197 260 A CA 1.590 53.630 52.037 0.006 0.000 0.637 260 A CB -0.232 18.766 19.000 -0.004 0.000 0.827 260 A HN 0.078 nan 8.150 nan 0.000 0.450 261 E N -0.551 119.667 120.200 0.030 0.000 2.106 261 E HA -0.176 4.177 4.350 0.004 0.000 0.192 261 E C 1.712 178.356 176.600 0.073 0.000 0.984 261 E CA 1.451 57.877 56.400 0.043 0.000 0.806 261 E CB -0.624 29.097 29.700 0.035 0.000 0.750 261 E HN 0.805 nan 8.360 nan 0.000 0.458 262 N N 0.946 119.707 118.700 0.102 0.000 2.515 262 N HA -0.067 4.676 4.740 0.004 0.000 0.185 262 N C 1.606 177.277 175.510 0.268 0.000 1.109 262 N CA 0.411 53.569 53.050 0.180 0.000 0.903 262 N CB -0.001 38.616 38.487 0.217 0.000 0.969 262 N HN 0.261 nan 8.380 nan 0.000 0.450 263 I N -4.029 116.644 120.570 0.172 0.000 4.018 263 I HA 0.308 4.481 4.170 0.004 0.000 0.337 263 I C -0.290 175.903 176.117 0.128 0.000 1.327 263 I CA -0.256 61.151 61.300 0.179 0.000 1.100 263 I CB 0.274 38.302 38.000 0.047 0.000 1.025 263 I HN -0.133 nan 8.210 nan 0.000 0.396 264 K N 2.311 122.768 120.400 0.095 0.000 2.535 264 K HA 0.359 4.682 4.320 0.004 0.000 0.242 264 K C 1.308 177.943 176.600 0.059 0.000 1.210 264 K CA -0.090 56.235 56.287 0.064 0.000 1.178 264 K CB 0.937 33.463 32.500 0.044 0.000 1.778 264 K HN 0.411 nan 8.250 nan 0.000 0.372 265 G N 1.611 110.454 108.800 0.071 0.000 2.434 265 G HA2 -0.121 3.842 3.960 0.004 0.000 0.214 265 G HA3 -0.121 3.842 3.960 0.004 0.000 0.214 265 G C 0.495 175.415 174.900 0.033 0.000 1.202 265 G CA 0.252 45.381 45.100 0.048 0.000 0.788 265 G HN 0.510 nan 8.290 nan 0.000 0.539 266 L N 0.000 121.246 121.223 0.038 0.000 2.949 266 L HA 0.000 4.343 4.340 0.004 0.000 0.249 266 L CA 0.000 54.857 54.840 0.028 0.000 0.813 266 L CB 0.000 42.073 42.059 0.024 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502