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 2vus_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 3 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 Q N 2.156 121.943 119.800 -0.022 0.000 2.352 4 Q HA 0.241 4.581 4.340 -0.000 0.000 0.260 4 Q C -0.583 175.387 176.000 -0.049 0.000 0.976 4 Q CA 0.097 55.870 55.803 -0.050 0.000 0.881 4 Q CB 0.475 29.175 28.738 -0.063 0.000 1.235 4 Q HN 0.161 nan 8.270 nan 0.000 0.419 5 K N 2.458 122.785 120.400 -0.123 0.000 2.412 5 K HA 0.173 4.493 4.320 -0.000 0.000 0.281 5 K C 0.177 176.795 176.600 0.030 0.000 1.027 5 K CA 0.131 56.292 56.287 -0.211 0.000 0.989 5 K CB 0.543 32.765 32.500 -0.464 0.000 0.935 5 K HN 0.409 nan 8.250 nan 0.000 0.475 6 K N 0.645 121.235 120.400 0.317 0.000 2.245 6 K HA 0.352 4.672 4.320 -0.000 0.000 0.234 6 K C -0.170 176.600 176.600 0.282 0.000 1.021 6 K CA -0.717 55.765 56.287 0.326 0.000 0.898 6 K CB 0.974 33.629 32.500 0.258 0.000 1.163 6 K HN 0.333 nan 8.250 nan 0.000 0.459 7 T N 1.615 116.302 114.554 0.221 0.000 2.767 7 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 7 T C -0.058 174.600 174.700 -0.070 0.000 0.963 7 T CA -0.430 61.671 62.100 0.002 0.000 1.019 7 T CB 0.064 68.836 68.868 -0.159 0.000 0.923 7 T HN 0.267 nan 8.240 nan 0.000 0.468 8 I N 2.534 123.076 120.570 -0.047 0.000 2.404 8 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 8 I C 0.274 176.391 176.117 -0.001 0.000 0.992 8 I CA -1.124 60.122 61.300 -0.090 0.000 1.149 8 I CB 1.580 39.470 38.000 -0.184 0.000 1.315 8 I HN 0.592 nan 8.210 nan 0.000 0.446 9 A N 6.385 129.232 122.820 0.045 0.000 2.292 9 A HA 0.844 5.164 4.320 -0.000 0.000 0.319 9 A C -0.618 176.990 177.584 0.040 0.000 1.206 9 A CA -0.429 51.614 52.037 0.008 0.000 0.835 9 A CB 1.084 20.069 19.000 -0.025 0.000 1.164 9 A HN 0.484 nan 8.150 nan 0.000 0.505 10 V N 2.240 122.151 119.914 -0.005 0.000 3.049 10 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 10 V C -0.208 175.869 176.094 -0.028 0.000 1.148 10 V CA -0.428 61.894 62.300 0.035 0.000 0.990 10 V CB 2.054 33.942 31.823 0.108 0.000 1.039 10 V HN 1.209 nan 8.190 nan 0.000 0.430 11 V N -0.110 119.785 119.914 -0.031 0.000 3.046 11 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 11 V C 0.390 176.454 176.094 -0.049 0.000 1.104 11 V CA -0.893 61.373 62.300 -0.058 0.000 1.006 11 V CB 1.770 33.562 31.823 -0.052 0.000 1.058 11 V HN 0.899 nan 8.190 nan 0.000 0.440 12 N N 0.033 118.669 118.700 -0.106 0.000 2.725 12 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 12 N C 1.250 176.746 175.510 -0.024 0.000 1.031 12 N CA 0.886 53.882 53.050 -0.090 0.000 0.720 12 N CB -0.595 37.880 38.487 -0.019 0.000 0.930 12 N HN 1.380 nan 8.380 nan 0.000 0.543 13 A N -0.144 122.658 122.820 -0.031 0.000 1.997 13 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 13 A C 2.182 179.770 177.584 0.008 0.000 1.172 13 A CA 2.560 54.598 52.037 0.001 0.000 0.645 13 A CB -0.715 18.279 19.000 -0.009 0.000 0.813 13 A HN 0.721 nan 8.150 nan 0.000 0.454 14 T N -2.458 112.099 114.554 0.005 0.000 3.055 14 T HA 0.276 4.626 4.350 -0.000 0.000 0.265 14 T C 1.110 175.825 174.700 0.026 0.000 1.111 14 T CA 0.500 62.609 62.100 0.016 0.000 1.118 14 T CB -0.677 68.207 68.868 0.026 0.000 0.909 14 T HN 0.581 nan 8.240 nan 0.000 0.501 15 G N 0.651 109.475 108.800 0.039 0.000 2.554 15 G HA2 0.241 4.201 3.960 -0.000 0.000 0.238 15 G HA3 0.241 4.201 3.960 -0.000 0.000 0.238 15 G C 0.692 175.613 174.900 0.035 0.000 1.259 15 G CA -0.709 44.425 45.100 0.057 0.000 0.843 15 G HN 0.331 nan 8.290 nan 0.000 0.582 16 R N 0.230 120.735 120.500 0.008 0.000 2.091 16 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 16 R C 2.776 179.015 176.300 -0.101 0.000 1.136 16 R CA 2.048 58.086 56.100 -0.103 0.000 0.959 16 R CB -0.114 30.001 30.300 -0.308 0.000 0.856 16 R HN 0.718 nan 8.270 nan 0.000 0.437 17 Q N -0.549 119.255 119.800 0.007 0.000 2.046 17 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 17 Q C 2.219 178.251 176.000 0.054 0.000 0.975 17 Q CA 1.532 57.373 55.803 0.063 0.000 0.836 17 Q CB -0.096 28.830 28.738 0.313 0.000 0.896 17 Q HN 0.371 nan 8.270 nan 0.000 0.428 18 A N 1.101 124.024 122.820 0.172 0.000 1.877 18 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 18 A C 2.315 179.914 177.584 0.026 0.000 1.186 18 A CA 1.628 53.756 52.037 0.151 0.000 0.620 18 A CB -0.950 18.143 19.000 0.156 0.000 0.822 18 A HN 0.409 nan 8.150 nan 0.000 0.443 19 A N -0.711 122.111 122.820 0.004 0.000 1.917 19 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 19 A C 2.492 180.041 177.584 -0.057 0.000 1.182 19 A CA 2.401 54.424 52.037 -0.023 0.000 0.633 19 A CB -1.067 17.919 19.000 -0.024 0.000 0.819 19 A HN 0.584 nan 8.150 nan 0.000 0.448 20 S N -0.780 114.868 115.700 -0.088 0.000 2.359 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 20 S C 1.962 176.470 174.600 -0.153 0.000 1.035 20 S CA 1.669 59.790 58.200 -0.131 0.000 1.018 20 S CB -0.479 62.621 63.200 -0.167 0.000 0.876 20 S HN 0.608 nan 8.310 nan 0.000 0.448 21 L N 1.711 122.830 121.223 -0.174 0.000 2.046 21 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 21 L C 2.040 178.857 176.870 -0.089 0.000 1.077 21 L CA 1.751 56.485 54.840 -0.178 0.000 0.747 21 L CB -0.654 41.262 42.059 -0.238 0.000 0.896 21 L HN 0.444 nan 8.230 nan 0.000 0.432 22 I N -0.619 119.922 120.570 -0.049 0.000 2.179 22 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 22 I C 2.656 178.757 176.117 -0.026 0.000 1.088 22 I CA 1.403 62.691 61.300 -0.020 0.000 1.357 22 I CB -0.499 37.497 38.000 -0.008 0.000 1.051 22 I HN 0.271 nan 8.210 nan 0.000 0.409 23 R N 0.438 120.911 120.500 -0.044 0.000 2.080 23 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 23 R C 2.377 178.650 176.300 -0.045 0.000 1.137 23 R CA 1.372 57.445 56.100 -0.044 0.000 0.943 23 R CB -0.806 29.460 30.300 -0.057 0.000 0.846 23 R HN 0.193 nan 8.270 nan 0.000 0.431 24 V N 1.246 121.116 119.914 -0.073 0.000 2.255 24 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 24 V C 2.516 178.605 176.094 -0.008 0.000 1.051 24 V CA 2.111 64.364 62.300 -0.078 0.000 1.018 24 V CB -0.751 30.980 31.823 -0.153 0.000 0.641 24 V HN 0.476 nan 8.190 nan 0.000 0.445 25 A N -0.290 122.538 122.820 0.013 0.000 1.883 25 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 25 A C 2.425 180.106 177.584 0.162 0.000 1.186 25 A CA 2.378 54.490 52.037 0.126 0.000 0.624 25 A CB -0.987 18.023 19.000 0.017 0.000 0.822 25 A HN 0.624 nan 8.150 nan 0.000 0.444 26 A N -0.123 122.745 122.820 0.080 0.000 1.883 26 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 26 A C 2.551 180.163 177.584 0.047 0.000 1.186 26 A CA 2.505 54.582 52.037 0.067 0.000 0.624 26 A CB -1.199 17.814 19.000 0.022 0.000 0.822 26 A HN 1.185 nan 8.150 nan 0.000 0.444 27 A N -0.144 122.690 122.820 0.024 0.000 1.873 27 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 27 A C 2.317 179.906 177.584 0.008 0.000 1.193 27 A CA 2.560 54.600 52.037 0.006 0.000 0.629 27 A CB -1.363 17.631 19.000 -0.011 0.000 0.826 27 A HN 1.326 nan 8.150 nan 0.000 0.447 28 V N -3.482 116.445 119.914 0.022 0.000 3.305 28 V HA 0.436 4.556 4.120 -0.000 0.000 0.269 28 V C 1.373 177.422 176.094 -0.075 0.000 1.157 28 V CA 1.692 63.986 62.300 -0.009 0.000 1.157 28 V CB -0.408 31.426 31.823 0.019 0.000 0.772 28 V HN 1.612 nan 8.190 nan 0.000 0.498 29 G N -1.154 107.619 108.800 -0.045 0.000 2.260 29 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.179 29 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.179 29 G C 0.018 174.890 174.900 -0.046 0.000 1.002 29 G CA 0.058 45.118 45.100 -0.067 0.000 0.677 29 G HN 0.682 nan 8.290 nan 0.000 0.486 30 H N 0.804 119.913 119.070 0.064 0.000 2.690 30 H HA 0.304 4.860 4.556 -0.000 0.000 0.365 30 H C 0.044 175.488 175.328 0.193 0.000 1.142 30 H CA 0.281 56.371 56.048 0.070 0.000 1.417 30 H CB 0.408 30.181 29.762 0.018 0.000 1.446 30 H HN 0.402 nan 8.280 nan 0.000 0.599 31 H N 0.708 119.854 119.070 0.127 0.000 2.502 31 H HA 0.276 4.832 4.556 -0.000 0.000 0.327 31 H C -0.372 174.985 175.328 0.049 0.000 1.099 31 H CA -0.768 55.319 56.048 0.064 0.000 1.323 31 H CB 1.269 31.060 29.762 0.048 0.000 1.450 31 H HN 0.142 nan 8.280 nan 0.000 0.502 32 V N 4.673 124.660 119.914 0.121 0.000 2.495 32 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 32 V C -0.004 176.130 176.094 0.067 0.000 1.031 32 V CA -0.760 61.582 62.300 0.071 0.000 0.871 32 V CB 1.665 33.514 31.823 0.043 0.000 0.988 32 V HN 0.761 nan 8.190 nan 0.000 0.432 33 R N 3.077 123.627 120.500 0.084 0.000 2.337 33 R HA 0.795 5.135 4.340 -0.000 0.000 0.319 33 R C -0.528 175.844 176.300 0.120 0.000 0.954 33 R CA -0.226 55.976 56.100 0.170 0.000 0.840 33 R CB 1.905 32.290 30.300 0.141 0.000 1.164 33 R HN 0.840 nan 8.270 nan 0.000 0.472 34 A N 2.222 125.140 122.820 0.163 0.000 2.413 34 A HA 0.420 4.740 4.320 -0.000 0.000 0.307 34 A C -1.265 176.407 177.584 0.148 0.000 1.087 34 A CA -0.697 51.394 52.037 0.091 0.000 0.750 34 A CB 1.986 21.008 19.000 0.037 0.000 1.296 34 A HN 0.503 nan 8.150 nan 0.000 0.423 35 Q N 1.201 121.024 119.800 0.039 0.000 2.293 35 Q HA 0.598 4.938 4.340 -0.000 0.000 0.261 35 Q C -1.237 174.720 176.000 -0.073 0.000 0.960 35 Q CA -0.445 55.365 55.803 0.013 0.000 0.882 35 Q CB 1.483 30.183 28.738 -0.063 0.000 1.275 35 Q HN 1.012 nan 8.270 nan 0.000 0.445 36 V N 1.585 121.459 119.914 -0.065 0.000 3.001 36 V HA 0.439 4.559 4.120 -0.000 0.000 0.314 36 V C 0.714 176.749 176.094 -0.099 0.000 1.099 36 V CA -0.757 61.477 62.300 -0.111 0.000 0.989 36 V CB 1.693 33.494 31.823 -0.037 0.000 1.040 36 V HN 0.861 nan 8.190 nan 0.000 0.434 37 H N 1.022 120.108 119.070 0.026 0.000 2.448 37 H HA 0.279 4.835 4.556 -0.000 0.000 0.292 37 H C 1.033 176.373 175.328 0.020 0.000 1.035 37 H CA 1.477 57.539 56.048 0.024 0.000 1.349 37 H CB 0.834 30.608 29.762 0.021 0.000 1.425 37 H HN 0.780 nan 8.280 nan 0.000 0.539 38 S N -0.589 115.190 115.700 0.130 0.000 2.536 38 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 38 S C 0.438 175.062 174.600 0.040 0.000 1.134 38 S CA -0.719 57.526 58.200 0.075 0.000 0.897 38 S CB 0.932 64.176 63.200 0.073 0.000 1.094 38 S HN 0.116 nan 8.310 nan 0.000 0.473 39 L N 2.393 123.629 121.223 0.022 0.000 2.554 39 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 39 L C 0.627 177.501 176.870 0.007 0.000 1.137 39 L CA 0.484 55.326 54.840 0.003 0.000 0.863 39 L CB -0.193 41.860 42.059 -0.009 0.000 0.985 39 L HN 0.514 nan 8.230 nan 0.000 0.451 40 K N 0.855 121.265 120.400 0.017 0.000 2.234 40 K HA 0.563 4.883 4.320 -0.000 0.000 0.282 40 K C 0.145 176.757 176.600 0.020 0.000 1.039 40 K CA 0.028 56.325 56.287 0.016 0.000 0.928 40 K CB 1.320 33.832 32.500 0.019 0.000 1.039 40 K HN 0.085 nan 8.250 nan 0.000 0.470 41 G N 1.248 110.058 108.800 0.016 0.000 2.348 41 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.606 41 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.606 41 G C -0.323 174.585 174.900 0.013 0.000 1.466 41 G CA -0.833 44.278 45.100 0.019 0.000 0.950 41 G HN 0.451 nan 8.290 nan 0.000 0.657 42 L N 1.656 122.888 121.223 0.015 0.000 1.955 42 L HA 0.049 4.389 4.340 -0.000 0.000 0.213 42 L C 2.820 179.694 176.870 0.006 0.000 1.072 42 L CA 2.637 57.483 54.840 0.011 0.000 0.755 42 L CB -1.070 40.998 42.059 0.015 0.000 0.888 42 L HN 0.725 nan 8.230 nan 0.000 0.432 43 I N -0.044 120.531 120.570 0.009 0.000 2.118 43 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 43 I C 2.672 178.788 176.117 -0.002 0.000 1.070 43 I CA 1.546 62.847 61.300 0.003 0.000 1.327 43 I CB -0.936 37.069 38.000 0.007 0.000 1.034 43 I HN 0.483 nan 8.210 nan 0.000 0.405 44 A N 1.302 124.123 122.820 0.002 0.000 1.869 44 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 44 A C 2.301 179.877 177.584 -0.014 0.000 1.203 44 A CA 2.475 54.509 52.037 -0.005 0.000 0.638 44 A CB -1.064 17.938 19.000 0.003 0.000 0.831 44 A HN 0.674 nan 8.150 nan 0.000 0.450 45 E N -0.226 119.968 120.200 -0.010 0.000 2.118 45 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 45 E C 1.947 178.536 176.600 -0.019 0.000 0.992 45 E CA 1.542 57.933 56.400 -0.015 0.000 0.804 45 E CB -0.405 29.290 29.700 -0.009 0.000 0.741 45 E HN 0.782 nan 8.360 nan 0.000 0.458 46 E N 1.012 121.203 120.200 -0.015 0.000 2.017 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 46 E C 2.344 178.929 176.600 -0.024 0.000 0.997 46 E CA 1.378 57.768 56.400 -0.017 0.000 0.804 46 E CB -0.172 29.520 29.700 -0.013 0.000 0.757 46 E HN 0.418 nan 8.360 nan 0.000 0.448 47 L N 0.683 121.892 121.223 -0.024 0.000 2.263 47 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 47 L C 2.668 179.514 176.870 -0.041 0.000 1.111 47 L CA 0.959 55.782 54.840 -0.029 0.000 0.773 47 L CB -0.357 41.686 42.059 -0.026 0.000 0.906 47 L HN 0.240 nan 8.230 nan 0.000 0.439 48 Q N 0.135 119.910 119.800 -0.041 0.000 2.269 48 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 48 Q C 2.140 178.110 176.000 -0.049 0.000 0.946 48 Q CA 1.397 57.168 55.803 -0.053 0.000 0.877 48 Q CB -0.041 28.668 28.738 -0.049 0.000 0.963 48 Q HN 0.404 nan 8.270 nan 0.000 0.472 49 A N -0.205 122.592 122.820 -0.038 0.000 2.119 49 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 49 A C 0.619 178.181 177.584 -0.036 0.000 1.152 49 A CA 0.085 52.101 52.037 -0.035 0.000 0.708 49 A CB -0.343 18.641 19.000 -0.027 0.000 0.805 49 A HN 0.347 nan 8.150 nan 0.000 0.460 50 I N 0.554 121.101 120.570 -0.039 0.000 2.396 50 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 50 I C -1.463 174.624 176.117 -0.051 0.000 1.056 50 I CA -1.870 59.407 61.300 -0.038 0.000 1.365 50 I CB 1.062 39.042 38.000 -0.032 0.000 1.407 50 I HN 0.043 nan 8.210 nan 0.000 0.509 51 P HA -0.215 nan 4.420 nan 0.000 0.209 51 P C 0.315 177.552 177.300 -0.105 0.000 1.167 51 P CA 1.708 64.768 63.100 -0.067 0.000 0.941 51 P CB 0.011 31.681 31.700 -0.050 0.000 0.787 52 N N -1.014 117.615 118.700 -0.117 0.000 2.441 52 N HA 0.141 4.881 4.740 -0.000 0.000 0.225 52 N C -0.897 174.514 175.510 -0.164 0.000 1.208 52 N CA -0.353 52.560 53.050 -0.228 0.000 0.847 52 N CB -0.147 38.194 38.487 -0.244 0.000 1.121 52 N HN -0.042 nan 8.380 nan 0.000 0.479 53 V N 0.825 120.671 119.914 -0.114 0.000 2.384 53 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 53 V C 0.154 176.180 176.094 -0.113 0.000 1.020 53 V CA -0.500 61.752 62.300 -0.081 0.000 0.850 53 V CB 1.625 33.413 31.823 -0.058 0.000 0.987 53 V HN 0.067 nan 8.190 nan 0.000 0.436 54 T N 6.978 121.466 114.554 -0.109 0.000 2.771 54 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 54 T C -0.322 174.194 174.700 -0.306 0.000 0.982 54 T CA -0.255 61.714 62.100 -0.219 0.000 0.978 54 T CB 0.847 69.598 68.868 -0.195 0.000 0.930 54 T HN 0.319 nan 8.240 nan 0.000 0.447 55 L N 3.223 124.188 121.223 -0.430 0.000 2.331 55 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 55 L C -1.049 175.408 176.870 -0.688 0.000 1.022 55 L CA -0.949 53.669 54.840 -0.370 0.000 0.812 55 L CB 1.297 43.245 42.059 -0.185 0.000 1.257 55 L HN 0.602 nan 8.230 nan 0.000 0.435 56 F N 0.971 120.887 119.950 -0.056 0.000 2.500 56 F HA 0.317 4.844 4.527 -0.000 0.000 0.349 56 F C 0.156 175.929 175.800 -0.045 0.000 1.127 56 F CA -0.491 57.479 58.000 -0.050 0.000 0.998 56 F CB 1.474 40.435 39.000 -0.064 0.000 1.237 56 F HN 0.390 nan 8.300 nan 0.000 0.439 57 Q N 2.770 122.616 119.800 0.076 0.000 2.294 57 Q HA 0.653 4.993 4.340 -0.000 0.000 0.257 57 Q C -0.172 175.876 176.000 0.081 0.000 0.955 57 Q CA -0.203 55.635 55.803 0.058 0.000 0.936 57 Q CB 1.270 30.025 28.738 0.029 0.000 1.188 57 Q HN 0.982 nan 8.270 nan 0.000 0.420 58 G N 3.962 112.812 108.800 0.084 0.000 2.325 58 G HA2 0.219 4.179 3.960 -0.000 0.000 0.297 58 G HA3 0.219 4.179 3.960 -0.000 0.000 0.297 58 G C -3.225 171.750 174.900 0.126 0.000 1.448 58 G CA -0.868 44.287 45.100 0.093 0.000 0.838 58 G HN 0.501 nan 8.290 nan 0.000 0.579 59 P HA 0.416 nan 4.420 nan 0.000 0.278 59 P C 0.515 177.891 177.300 0.127 0.000 1.258 59 P CA -0.573 62.641 63.100 0.190 0.000 0.811 59 P CB 1.907 33.678 31.700 0.118 0.000 1.063 60 L N -0.282 121.032 121.223 0.152 0.000 2.357 60 L HA 0.125 4.465 4.340 -0.000 0.000 0.211 60 L C 1.342 178.259 176.870 0.078 0.000 1.075 60 L CA 0.008 54.905 54.840 0.096 0.000 0.830 60 L CB -0.294 41.829 42.059 0.107 0.000 0.996 60 L HN 0.262 nan 8.230 nan 0.000 0.467 61 L N 1.510 122.781 121.223 0.080 0.000 2.534 61 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 61 L C 0.664 177.557 176.870 0.039 0.000 1.178 61 L CA 0.761 55.632 54.840 0.053 0.000 0.907 61 L CB -0.603 41.483 42.059 0.045 0.000 1.164 61 L HN 0.305 nan 8.230 nan 0.000 0.482 62 N N 2.124 120.843 118.700 0.030 0.000 2.708 62 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 62 N C -0.289 175.236 175.510 0.026 0.000 1.123 62 N CA 0.952 54.016 53.050 0.023 0.000 0.739 62 N CB -0.893 37.606 38.487 0.019 0.000 1.113 62 N HN 0.719 nan 8.380 nan 0.000 0.561 63 N N 0.401 119.120 118.700 0.031 0.000 2.990 63 N HA 0.272 5.012 4.740 -0.000 0.000 0.288 63 N C 0.708 176.232 175.510 0.023 0.000 1.624 63 N CA -0.295 52.772 53.050 0.027 0.000 0.961 63 N CB 0.574 39.081 38.487 0.033 0.000 1.259 63 N HN -0.009 nan 8.380 nan 0.000 0.489 64 V N 1.439 121.368 119.914 0.024 0.000 2.594 64 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 64 V C -0.838 175.266 176.094 0.016 0.000 1.069 64 V CA 1.373 63.691 62.300 0.030 0.000 1.082 64 V CB -1.026 30.815 31.823 0.031 0.000 0.680 64 V HN 0.440 nan 8.190 nan 0.000 0.469 65 P HA -0.139 nan 4.420 nan 0.000 0.217 65 P C 1.976 179.249 177.300 -0.045 0.000 1.150 65 P CA 1.050 64.145 63.100 -0.008 0.000 0.832 65 P CB -0.032 31.669 31.700 0.002 0.000 0.787 66 L N -1.361 119.834 121.223 -0.047 0.000 2.042 66 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 66 L C 2.226 178.978 176.870 -0.196 0.000 1.076 66 L CA 2.037 56.812 54.840 -0.108 0.000 0.749 66 L CB -1.009 41.017 42.059 -0.055 0.000 0.893 66 L HN -0.124 nan 8.230 nan 0.000 0.432 67 M N -0.802 118.735 119.600 -0.105 0.000 2.117 67 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 67 M C 1.908 178.180 176.300 -0.047 0.000 1.065 67 M CA 1.809 57.057 55.300 -0.086 0.000 1.114 67 M CB -0.741 31.910 32.600 0.085 0.000 1.361 67 M HN 0.267 nan 8.290 nan 0.000 0.408 68 D N 0.097 120.496 120.400 -0.002 0.000 2.092 68 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 68 D C 2.004 178.265 176.300 -0.066 0.000 0.994 68 D CA 1.706 55.723 54.000 0.028 0.000 0.828 68 D CB -0.443 40.366 40.800 0.015 0.000 0.963 68 D HN 0.305 nan 8.370 nan 0.000 0.450 69 T N 1.443 115.887 114.554 -0.183 0.000 2.720 69 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 69 T C 1.959 176.353 174.700 -0.509 0.000 1.037 69 T CA 0.564 62.478 62.100 -0.309 0.000 1.144 69 T CB -0.388 68.239 68.868 -0.402 0.000 0.864 69 T HN 0.021 nan 8.240 nan 0.000 0.444 70 L N 0.468 121.291 121.223 -0.665 0.000 2.043 70 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 70 L C 1.501 178.042 176.870 -0.547 0.000 1.075 70 L CA 1.834 56.212 54.840 -0.771 0.000 0.752 70 L CB -0.666 40.895 42.059 -0.831 0.000 0.891 70 L HN 0.209 nan 8.230 nan 0.000 0.432 71 F N -0.075 119.800 119.950 -0.125 0.000 2.797 71 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 71 F C 1.020 176.783 175.800 -0.062 0.000 1.130 71 F CA -0.502 57.462 58.000 -0.060 0.000 1.387 71 F CB -0.726 38.270 39.000 -0.008 0.000 1.107 71 F HN 0.086 nan 8.300 nan 0.000 0.577 72 E N 0.397 120.620 120.200 0.037 0.000 2.328 72 E HA 0.271 4.621 4.350 -0.000 0.000 0.265 72 E C 1.280 177.886 176.600 0.011 0.000 1.057 72 E CA 0.577 56.993 56.400 0.027 0.000 0.916 72 E CB 0.095 29.794 29.700 -0.001 0.000 0.993 72 E HN 0.440 nan 8.360 nan 0.000 0.446 73 G N 2.683 111.486 108.800 0.005 0.000 2.162 73 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 73 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 73 G C 0.298 175.037 174.900 -0.268 0.000 0.976 73 G CA 0.056 45.121 45.100 -0.059 0.000 0.655 73 G HN 0.725 nan 8.290 nan 0.000 0.533 74 A N 0.023 122.752 122.820 -0.151 0.000 2.328 74 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 74 A C 0.997 178.463 177.584 -0.196 0.000 1.160 74 A CA 0.235 52.158 52.037 -0.190 0.000 0.818 74 A CB 0.300 19.365 19.000 0.109 0.000 1.087 74 A HN 0.444 nan 8.150 nan 0.000 0.504 75 H N 2.125 121.229 119.070 0.056 0.000 2.681 75 H HA 0.320 4.876 4.556 -0.000 0.000 0.268 75 H C -0.056 175.286 175.328 0.023 0.000 0.967 75 H CA 0.494 56.562 56.048 0.033 0.000 1.233 75 H CB 0.117 29.881 29.762 0.005 0.000 1.445 75 H HN 0.504 nan 8.280 nan 0.000 0.494 76 L N 0.095 121.334 121.223 0.028 0.000 2.333 76 L HA 0.781 5.121 4.340 -0.000 0.000 0.263 76 L C -0.659 176.220 176.870 0.015 0.000 1.014 76 L CA -1.278 53.505 54.840 -0.095 0.000 0.820 76 L CB 2.559 44.185 42.059 -0.722 0.000 1.352 76 L HN 0.000 nan 8.230 nan 0.000 0.421 77 A N 1.365 124.275 122.820 0.149 0.000 2.513 77 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 77 A C -1.899 175.797 177.584 0.187 0.000 1.052 77 A CA -0.312 51.831 52.037 0.178 0.000 0.714 77 A CB 1.360 20.492 19.000 0.219 0.000 1.279 77 A HN 0.580 nan 8.150 nan 0.000 0.397 78 F N 4.486 124.471 119.950 0.057 0.000 2.427 78 F HA 0.716 5.243 4.527 -0.000 0.000 0.348 78 F C -1.130 174.631 175.800 -0.066 0.000 1.125 78 F CA -0.884 57.102 58.000 -0.023 0.000 0.989 78 F CB 0.854 39.872 39.000 0.030 0.000 1.165 78 F HN 0.377 nan 8.300 nan 0.000 0.442 79 I N 5.410 125.517 120.570 -0.772 0.000 2.389 79 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 79 I C -1.005 174.701 176.117 -0.685 0.000 0.999 79 I CA -0.700 60.306 61.300 -0.489 0.000 1.129 79 I CB 1.296 39.271 38.000 -0.043 0.000 1.288 79 I HN 0.619 nan 8.210 nan 0.000 0.444 80 N N 4.432 122.825 118.700 -0.512 0.000 2.607 80 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 80 N C -0.482 174.953 175.510 -0.125 0.000 1.142 80 N CA -0.318 52.493 53.050 -0.398 0.000 0.810 80 N CB 1.181 39.464 38.487 -0.339 0.000 1.306 80 N HN 0.669 nan 8.380 nan 0.000 0.536 81 T N -0.306 114.228 114.554 -0.033 0.000 2.874 81 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 81 T C 0.331 175.075 174.700 0.074 0.000 0.994 81 T CA -0.524 61.615 62.100 0.066 0.000 1.015 81 T CB 1.096 70.052 68.868 0.147 0.000 1.028 81 T HN 0.431 nan 8.240 nan 0.000 0.523 82 T N -1.681 112.935 114.554 0.103 0.000 2.885 82 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 82 T C 1.301 176.058 174.700 0.095 0.000 1.019 82 T CA -0.371 61.787 62.100 0.098 0.000 1.010 82 T CB 1.579 70.508 68.868 0.100 0.000 1.022 82 T HN 0.720 nan 8.240 nan 0.000 0.466 83 S N 1.215 116.964 115.700 0.082 0.000 2.474 83 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 83 S C 1.649 176.278 174.600 0.047 0.000 0.997 83 S CA 0.375 58.618 58.200 0.072 0.000 0.949 83 S CB -0.621 62.622 63.200 0.071 0.000 0.766 83 S HN 0.777 nan 8.310 nan 0.000 0.517 84 Q N 1.306 121.125 119.800 0.032 0.000 2.123 84 Q HA 0.131 4.471 4.340 -0.000 0.000 0.199 84 Q C 2.391 178.380 176.000 -0.018 0.000 0.966 84 Q CA 1.174 56.977 55.803 -0.001 0.000 0.845 84 Q CB -0.486 28.238 28.738 -0.024 0.000 0.907 84 Q HN 0.744 nan 8.270 nan 0.000 0.439 85 A N 0.812 123.644 122.820 0.020 0.000 2.259 85 A HA 0.212 4.532 4.320 -0.000 0.000 0.212 85 A C 1.041 178.644 177.584 0.032 0.000 1.178 85 A CA 1.187 53.239 52.037 0.025 0.000 0.734 85 A CB -0.482 18.628 19.000 0.185 0.000 0.774 85 A HN 0.471 nan 8.150 nan 0.000 0.481 86 G N -0.912 107.906 108.800 0.030 0.000 2.342 86 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 86 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 86 G C -0.945 173.981 174.900 0.043 0.000 1.243 86 G CA -0.197 44.921 45.100 0.030 0.000 1.083 86 G HN 0.415 nan 8.290 nan 0.000 0.500 87 D N 0.718 121.140 120.400 0.037 0.000 2.389 87 D HA 0.277 4.917 4.640 -0.000 0.000 0.263 87 D C 1.577 177.907 176.300 0.051 0.000 1.255 87 D CA 0.594 54.617 54.000 0.039 0.000 0.914 87 D CB 0.539 41.353 40.800 0.024 0.000 1.116 87 D HN 0.449 nan 8.370 nan 0.000 0.502 88 E N 2.971 123.213 120.200 0.071 0.000 2.077 88 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 88 E C 1.912 178.557 176.600 0.076 0.000 0.989 88 E CA 0.788 57.246 56.400 0.097 0.000 0.800 88 E CB 0.109 29.888 29.700 0.132 0.000 0.746 88 E HN 0.666 nan 8.360 nan 0.000 0.452 89 I N 1.087 121.685 120.570 0.047 0.000 2.179 89 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 89 I C 2.596 178.676 176.117 -0.062 0.000 1.088 89 I CA 1.079 62.376 61.300 -0.006 0.000 1.357 89 I CB -0.344 37.650 38.000 -0.010 0.000 1.051 89 I HN 0.065 nan 8.210 nan 0.000 0.409 90 A N 0.860 123.654 122.820 -0.043 0.000 1.898 90 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 90 A C 2.313 179.872 177.584 -0.042 0.000 1.181 90 A CA 1.351 53.350 52.037 -0.064 0.000 0.620 90 A CB -0.723 18.257 19.000 -0.034 0.000 0.819 90 A HN 0.361 nan 8.150 nan 0.000 0.442 91 I N -0.401 120.173 120.570 0.007 0.000 2.202 91 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 91 I C 2.689 178.836 176.117 0.050 0.000 1.091 91 I CA 1.204 62.530 61.300 0.043 0.000 1.368 91 I CB -0.632 37.414 38.000 0.077 0.000 1.058 91 I HN 0.404 nan 8.210 nan 0.000 0.410 92 G N 0.611 109.439 108.800 0.046 0.000 2.470 92 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 92 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 92 G C 1.730 176.595 174.900 -0.058 0.000 1.121 92 G CA 0.587 45.705 45.100 0.030 0.000 0.766 92 G HN 0.353 nan 8.290 nan 0.000 0.553 93 K N -0.070 120.239 120.400 -0.152 0.000 2.211 93 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 93 K C 1.853 178.382 176.600 -0.119 0.000 1.052 93 K CA 0.734 56.821 56.287 -0.334 0.000 0.973 93 K CB 0.104 32.181 32.500 -0.705 0.000 0.766 93 K HN 0.062 nan 8.250 nan 0.000 0.466 94 D N 1.400 121.772 120.400 -0.047 0.000 2.117 94 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 94 D C 1.922 178.284 176.300 0.103 0.000 0.982 94 D CA 0.942 54.958 54.000 0.025 0.000 0.828 94 D CB -0.096 40.723 40.800 0.030 0.000 0.967 94 D HN 0.080 nan 8.370 nan 0.000 0.464 95 L N 0.744 122.059 121.223 0.153 0.000 2.046 95 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 95 L C 2.532 179.527 176.870 0.209 0.000 1.077 95 L CA 1.228 56.252 54.840 0.307 0.000 0.747 95 L CB -0.415 41.867 42.059 0.371 0.000 0.896 95 L HN -0.021 nan 8.230 nan 0.000 0.432 96 A N -0.332 122.541 122.820 0.089 0.000 1.933 96 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 96 A C 1.924 179.451 177.584 -0.094 0.000 1.175 96 A CA 1.924 53.886 52.037 -0.124 0.000 0.628 96 A CB -0.464 18.527 19.000 -0.015 0.000 0.814 96 A HN 0.364 nan 8.150 nan 0.000 0.444 97 D N 0.087 120.518 120.400 0.052 0.000 2.117 97 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 97 D C 2.265 178.558 176.300 -0.012 0.000 0.982 97 D CA 1.448 55.470 54.000 0.036 0.000 0.828 97 D CB -0.438 40.411 40.800 0.082 0.000 0.967 97 D HN 0.415 nan 8.370 nan 0.000 0.464 98 A N 1.304 124.144 122.820 0.033 0.000 1.877 98 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 98 A C 2.356 179.876 177.584 -0.105 0.000 1.186 98 A CA 2.347 54.434 52.037 0.082 0.000 0.620 98 A CB -0.858 18.332 19.000 0.317 0.000 0.822 98 A HN 0.226 nan 8.150 nan 0.000 0.443 99 A N -0.302 122.231 122.820 -0.478 0.000 1.892 99 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 99 A C 2.175 179.542 177.584 -0.361 0.000 1.188 99 A CA 2.225 53.755 52.037 -0.845 0.000 0.631 99 A CB -0.509 17.977 19.000 -0.857 0.000 0.822 99 A HN 0.557 nan 8.150 nan 0.000 0.447 100 K N -0.672 119.573 120.400 -0.258 0.000 2.097 100 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 100 K C 2.247 178.790 176.600 -0.095 0.000 1.050 100 K CA 1.071 57.260 56.287 -0.164 0.000 0.938 100 K CB -0.147 32.261 32.500 -0.154 0.000 0.718 100 K HN 0.441 nan 8.250 nan 0.000 0.442 101 R N -0.159 120.300 120.500 -0.069 0.000 2.148 101 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 101 R C 2.207 178.501 176.300 -0.009 0.000 1.103 101 R CA 0.965 57.050 56.100 -0.025 0.000 0.983 101 R CB -0.180 30.120 30.300 0.001 0.000 0.874 101 R HN 0.195 nan 8.270 nan 0.000 0.451 102 A N 0.357 123.168 122.820 -0.014 0.000 2.015 102 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 102 A C 1.841 179.432 177.584 0.012 0.000 1.163 102 A CA 1.256 53.306 52.037 0.023 0.000 0.646 102 A CB -0.539 18.497 19.000 0.061 0.000 0.806 102 A HN 0.457 nan 8.150 nan 0.000 0.448 103 G N -1.503 107.288 108.800 -0.016 0.000 2.205 103 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.269 103 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.269 103 G C 0.946 175.859 174.900 0.020 0.000 0.977 103 G CA 1.906 47.003 45.100 -0.006 0.000 0.652 103 G HN 1.399 nan 8.290 nan 0.000 0.539 104 T N -1.990 112.588 114.554 0.040 0.000 3.023 104 T HA 0.519 4.869 4.350 -0.000 0.000 0.253 104 T C 0.993 175.762 174.700 0.114 0.000 1.038 104 T CA -0.153 62.001 62.100 0.090 0.000 0.962 104 T CB 0.528 69.467 68.868 0.119 0.000 1.018 104 T HN 0.272 nan 8.240 nan 0.000 0.521 105 I N 3.156 123.768 120.570 0.070 0.000 2.517 105 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 105 I C 1.158 177.344 176.117 0.115 0.000 1.106 105 I CA 0.389 61.751 61.300 0.102 0.000 1.402 105 I CB 0.698 38.735 38.000 0.063 0.000 1.399 105 I HN 0.401 nan 8.210 nan 0.000 0.535 106 Q N 4.507 124.402 119.800 0.158 0.000 2.373 106 Q HA 0.144 4.484 4.340 -0.000 0.000 0.210 106 Q C 0.253 176.376 176.000 0.204 0.000 0.913 106 Q CA 0.540 56.424 55.803 0.135 0.000 0.911 106 Q CB 0.691 29.498 28.738 0.115 0.000 1.040 106 Q HN 0.638 nan 8.270 nan 0.000 0.521 107 H N -0.634 118.549 119.070 0.189 0.000 3.096 107 H HA 0.230 4.786 4.556 -0.000 0.000 0.335 107 H C -2.094 173.446 175.328 0.352 0.000 0.990 107 H CA -0.820 55.389 56.048 0.267 0.000 1.393 107 H CB 1.225 31.214 29.762 0.379 0.000 1.742 107 H HN 0.077 nan 8.280 nan 0.000 0.501 108 Y N 7.093 127.578 120.300 0.309 0.000 2.478 108 Y HA 0.363 4.913 4.550 -0.000 0.000 0.329 108 Y C -1.017 174.924 175.900 0.068 0.000 0.967 108 Y CA -0.709 57.491 58.100 0.166 0.000 1.255 108 Y CB 0.310 38.812 38.460 0.071 0.000 1.103 108 Y HN 0.491 nan 8.280 nan 0.000 0.497 109 I N 7.117 127.653 120.570 -0.056 0.000 2.325 109 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 109 I C -0.956 175.113 176.117 -0.081 0.000 1.019 109 I CA -0.658 60.582 61.300 -0.100 0.000 1.302 109 I CB 0.557 38.462 38.000 -0.158 0.000 1.401 109 I HN 0.535 nan 8.210 nan 0.000 0.485 110 Y N 5.689 125.969 120.300 -0.034 0.000 2.377 110 Y HA 0.347 4.897 4.550 -0.000 0.000 0.339 110 Y C 0.191 176.130 175.900 0.065 0.000 1.011 110 Y CA -0.756 57.365 58.100 0.036 0.000 1.093 110 Y CB 1.900 40.603 38.460 0.406 0.000 1.201 110 Y HN 0.483 nan 8.280 nan 0.000 0.455 111 S N 4.491 119.734 115.700 -0.761 0.000 2.399 111 S HA 0.406 4.876 4.470 -0.000 0.000 0.301 111 S C -0.404 173.785 174.600 -0.685 0.000 1.093 111 S CA -0.264 57.639 58.200 -0.496 0.000 1.077 111 S CB -0.266 62.702 63.200 -0.386 0.000 0.980 111 S HN 0.724 nan 8.310 nan 0.000 0.494 112 S N 4.757 120.200 115.700 -0.429 0.000 2.681 112 S HA 0.831 5.301 4.470 -0.000 0.000 0.299 112 S C -0.862 173.343 174.600 -0.659 0.000 1.113 112 S CA -0.726 57.213 58.200 -0.435 0.000 1.013 112 S CB 0.676 63.698 63.200 -0.297 0.000 1.076 112 S HN 0.708 nan 8.310 nan 0.000 0.534 113 M N 2.295 121.694 119.600 -0.334 0.000 2.484 113 M HA 0.499 4.979 4.480 -0.000 0.000 0.289 113 M C -2.690 173.674 176.300 0.107 0.000 1.206 113 M CA -2.241 52.948 55.300 -0.186 0.000 0.892 113 M CB 1.332 33.836 32.600 -0.159 0.000 1.712 113 M HN 0.374 nan 8.290 nan 0.000 0.462 114 P HA 0.092 nan 4.420 nan 0.000 0.272 114 P C -0.756 176.646 177.300 0.170 0.000 1.254 114 P CA 0.084 63.256 63.100 0.120 0.000 0.795 114 P CB 0.524 32.219 31.700 -0.008 0.000 1.022 115 D N -0.832 119.604 120.400 0.060 0.000 2.389 115 D HA 0.133 4.773 4.640 -0.000 0.000 0.256 115 D C 0.505 176.970 176.300 0.276 0.000 1.239 115 D CA -0.267 53.846 54.000 0.188 0.000 0.925 115 D CB 0.000 40.853 40.800 0.088 0.000 1.145 115 D HN 0.272 nan 8.370 nan 0.000 0.542 116 H N 0.842 120.085 119.070 0.289 0.000 2.387 116 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 116 H C 2.136 177.703 175.328 0.399 0.000 1.099 116 H CA 2.149 58.452 56.048 0.425 0.000 1.315 116 H CB 0.255 30.212 29.762 0.325 0.000 1.380 116 H HN 0.401 nan 8.280 nan 0.000 0.513 117 S N 0.308 116.179 115.700 0.285 0.000 2.465 117 S HA -0.123 4.347 4.470 -0.000 0.000 0.241 117 S C 1.731 176.279 174.600 -0.088 0.000 1.000 117 S CA 0.913 59.154 58.200 0.067 0.000 0.964 117 S CB -0.488 62.738 63.200 0.043 0.000 0.763 117 S HN 0.387 nan 8.310 nan 0.000 0.512 118 L N -0.773 120.380 121.223 -0.118 0.000 2.599 118 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 118 L C 0.565 176.912 176.870 -0.871 0.000 1.141 118 L CA 0.464 54.994 54.840 -0.517 0.000 0.877 118 L CB -0.337 41.294 42.059 -0.714 0.000 1.009 118 L HN 0.369 nan 8.230 nan 0.000 0.447 119 Y N -0.967 119.170 120.300 -0.272 0.000 2.767 119 Y HA 0.571 5.121 4.550 -0.000 0.000 0.254 119 Y C 0.844 176.148 175.900 -0.993 0.000 1.133 119 Y CA -0.602 57.257 58.100 -0.401 0.000 1.225 119 Y CB 0.802 39.173 38.460 -0.147 0.000 1.312 119 Y HN -0.036 nan 8.280 nan 0.000 0.560 120 G N 0.175 108.371 108.800 -1.006 0.000 2.316 120 G HA2 0.191 4.151 3.960 -0.000 0.000 0.296 120 G HA3 0.191 4.151 3.960 -0.000 0.000 0.296 120 G C -2.566 171.719 174.900 -1.025 0.000 1.399 120 G CA -0.938 43.259 45.100 -1.506 0.000 0.833 120 G HN -0.305 nan 8.290 nan 0.000 0.565 121 P HA 0.022 nan 4.420 nan 0.000 0.242 121 P C -0.064 177.090 177.300 -0.245 0.000 1.198 121 P CA 0.221 63.109 63.100 -0.353 0.000 0.756 121 P CB -0.027 31.558 31.700 -0.192 0.000 0.911 122 W N 2.468 123.601 121.300 -0.278 0.000 2.158 122 W HA 0.189 4.849 4.660 -0.000 0.000 0.339 122 W C -1.659 174.796 176.519 -0.106 0.000 1.294 122 W CA -2.688 54.485 57.345 -0.287 0.000 1.231 122 W CB -1.101 28.241 29.460 -0.196 0.000 1.143 122 W HN 0.061 nan 8.180 nan 0.000 0.571 123 P HA 0.367 nan 4.420 nan 0.000 0.297 123 P C -0.956 176.413 177.300 0.115 0.000 1.303 123 P CA -0.352 62.800 63.100 0.086 0.000 0.753 123 P CB 0.759 32.488 31.700 0.048 0.000 1.281 124 A N -0.010 122.860 122.820 0.082 0.000 2.276 124 A HA 0.432 4.752 4.320 -0.000 0.000 0.316 124 A C -0.197 177.413 177.584 0.043 0.000 1.229 124 A CA -0.703 51.402 52.037 0.114 0.000 0.851 124 A CB 0.193 19.259 19.000 0.109 0.000 1.165 124 A HN 0.261 nan 8.150 nan 0.000 0.513 125 V N 6.188 126.123 119.914 0.034 0.000 2.397 125 V HA 0.108 4.228 4.120 -0.000 0.000 0.262 125 V C -0.942 175.113 176.094 -0.066 0.000 1.047 125 V CA -0.650 61.548 62.300 -0.171 0.000 1.003 125 V CB 0.680 32.204 31.823 -0.499 0.000 1.037 125 V HN 0.907 nan 8.190 nan 0.000 0.480 126 P HA -0.241 nan 4.420 nan 0.000 0.218 126 P C 1.298 178.626 177.300 0.048 0.000 1.154 126 P CA 1.803 64.906 63.100 0.006 0.000 0.872 126 P CB 0.240 31.933 31.700 -0.011 0.000 0.790 127 M N -3.758 115.837 119.600 -0.009 0.000 2.561 127 M HA 0.027 4.507 4.480 -0.000 0.000 0.238 127 M C 1.289 177.818 176.300 0.382 0.000 1.131 127 M CA 0.769 56.140 55.300 0.117 0.000 1.046 127 M CB -0.168 32.476 32.600 0.073 0.000 1.532 127 M HN 0.021 nan 8.290 nan 0.000 0.497 128 W N -0.562 120.793 121.300 0.090 0.000 3.412 128 W HA 0.393 5.053 4.660 -0.000 0.000 0.236 128 W C 2.468 179.067 176.519 0.134 0.000 1.030 128 W CA 0.206 57.612 57.345 0.101 0.000 1.850 128 W CB -1.330 28.192 29.460 0.103 0.000 0.979 128 W HN 0.099 nan 8.180 nan 0.000 0.716 129 A N 1.673 124.724 122.820 0.385 0.000 1.884 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 129 A C -0.128 177.624 177.584 0.280 0.000 1.197 129 A CA 2.578 54.794 52.037 0.298 0.000 0.637 129 A CB -2.040 17.091 19.000 0.219 0.000 0.827 129 A HN 0.140 nan 8.150 nan 0.000 0.450 130 P HA -0.144 nan 4.420 nan 0.000 0.219 130 P C 1.060 178.493 177.300 0.223 0.000 1.146 130 P CA 1.456 64.671 63.100 0.191 0.000 0.808 130 P CB -0.080 31.711 31.700 0.151 0.000 0.779 131 K N -2.022 118.541 120.400 0.272 0.000 2.280 131 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 131 K C 1.799 178.592 176.600 0.322 0.000 1.047 131 K CA 0.977 57.464 56.287 0.334 0.000 0.942 131 K CB -0.526 32.109 32.500 0.226 0.000 0.739 131 K HN 0.142 nan 8.250 nan 0.000 0.457 132 F N 1.541 121.566 119.950 0.124 0.000 2.293 132 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 132 F C 2.119 177.940 175.800 0.036 0.000 1.089 132 F CA 1.161 59.205 58.000 0.074 0.000 1.377 132 F CB -0.173 38.898 39.000 0.117 0.000 1.051 132 F HN -0.112 nan 8.300 nan 0.000 0.511 133 T N -0.344 114.267 114.554 0.095 0.000 2.777 133 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 133 T C 2.208 176.868 174.700 -0.067 0.000 1.040 133 T CA 1.555 63.655 62.100 -0.001 0.000 1.141 133 T CB -0.500 68.398 68.868 0.051 0.000 0.868 133 T HN 0.063 nan 8.240 nan 0.000 0.444 134 V N 1.494 121.373 119.914 -0.057 0.000 2.427 134 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 134 V C 2.479 178.420 176.094 -0.254 0.000 1.051 134 V CA 1.758 63.958 62.300 -0.167 0.000 1.048 134 V CB -0.608 31.041 31.823 -0.289 0.000 0.666 134 V HN 0.557 nan 8.190 nan 0.000 0.456 135 E N 0.985 121.017 120.200 -0.280 0.000 2.038 135 E HA -0.329 4.021 4.350 -0.000 0.000 0.195 135 E C 2.093 178.426 176.600 -0.445 0.000 1.000 135 E CA 1.963 58.076 56.400 -0.479 0.000 0.803 135 E CB -0.233 29.003 29.700 -0.772 0.000 0.750 135 E HN 0.636 nan 8.360 nan 0.000 0.448 136 N N -0.722 117.724 118.700 -0.424 0.000 2.149 136 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 136 N C 1.709 177.148 175.510 -0.118 0.000 1.019 136 N CA 1.474 54.354 53.050 -0.284 0.000 0.857 136 N CB -0.337 37.989 38.487 -0.268 0.000 0.997 136 N HN 0.323 nan 8.380 nan 0.000 0.426 137 Y N -0.060 120.129 120.300 -0.186 0.000 2.242 137 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 137 Y C 2.006 177.828 175.900 -0.130 0.000 1.137 137 Y CA 1.059 59.075 58.100 -0.139 0.000 1.181 137 Y CB -0.159 38.218 38.460 -0.138 0.000 0.989 137 Y HN -0.070 nan 8.280 nan 0.000 0.527 138 V N 0.904 120.786 119.914 -0.053 0.000 2.287 138 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 138 V C 2.332 178.374 176.094 -0.087 0.000 1.053 138 V CA 2.376 64.621 62.300 -0.091 0.000 1.027 138 V CB -0.603 31.302 31.823 0.137 0.000 0.646 138 V HN 0.365 nan 8.190 nan 0.000 0.447 139 R N -0.354 120.168 120.500 0.037 0.000 2.105 139 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 139 R C 2.416 178.660 176.300 -0.094 0.000 1.135 139 R CA 1.767 57.891 56.100 0.040 0.000 0.967 139 R CB -0.390 29.949 30.300 0.064 0.000 0.861 139 R HN 0.591 nan 8.270 nan 0.000 0.442 140 Q N 0.913 120.599 119.800 -0.190 0.000 2.170 140 Q HA -0.117 4.222 4.340 -0.000 0.000 0.203 140 Q C 1.901 177.727 176.000 -0.291 0.000 0.976 140 Q CA 1.144 56.803 55.803 -0.240 0.000 0.858 140 Q CB 0.080 28.636 28.738 -0.302 0.000 0.907 140 Q HN 0.377 nan 8.270 nan 0.000 0.433 141 L N -1.251 119.735 121.223 -0.395 0.000 2.395 141 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 141 L C 1.401 178.149 176.870 -0.203 0.000 1.130 141 L CA 0.754 55.391 54.840 -0.337 0.000 0.826 141 L CB -0.230 41.585 42.059 -0.406 0.000 0.941 141 L HN 0.580 nan 8.230 nan 0.000 0.451 142 G N 0.453 109.158 108.800 -0.158 0.000 2.141 142 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 142 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 142 G C 0.247 175.093 174.900 -0.089 0.000 0.982 142 G CA -0.333 44.708 45.100 -0.098 0.000 0.662 142 G HN 0.214 nan 8.290 nan 0.000 0.527 143 L N 2.248 123.395 121.223 -0.127 0.000 2.499 143 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 143 L C -1.181 175.671 176.870 -0.031 0.000 1.195 143 L CA -1.404 53.366 54.840 -0.116 0.000 0.882 143 L CB 0.315 42.222 42.059 -0.253 0.000 1.133 143 L HN 0.038 nan 8.230 nan 0.000 0.483 144 P HA 0.037 nan 4.420 nan 0.000 0.264 144 P C -0.767 176.616 177.300 0.138 0.000 1.229 144 P CA 0.006 63.131 63.100 0.041 0.000 0.780 144 P CB 0.670 32.383 31.700 0.023 0.000 0.808 145 S N 2.377 118.129 115.700 0.086 0.000 2.704 145 S HA 0.842 5.312 4.470 -0.000 0.000 0.296 145 S C -0.570 173.989 174.600 -0.070 0.000 1.138 145 S CA -0.649 57.574 58.200 0.039 0.000 0.875 145 S CB 1.738 64.836 63.200 -0.171 0.000 1.151 145 S HN 0.333 nan 8.310 nan 0.000 0.500 146 T N 1.258 115.635 114.554 -0.295 0.000 3.041 146 T HA 0.570 4.920 4.350 -0.000 0.000 0.321 146 T C -1.870 172.561 174.700 -0.449 0.000 1.184 146 T CA -0.384 61.583 62.100 -0.222 0.000 1.050 146 T CB 0.659 69.564 68.868 0.061 0.000 1.159 146 T HN 0.468 nan 8.240 nan 0.000 0.469 147 F N 2.359 122.469 119.950 0.266 0.000 2.449 147 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 147 F C 0.352 176.336 175.800 0.307 0.000 1.127 147 F CA -1.186 56.993 58.000 0.298 0.000 0.975 147 F CB 1.401 40.651 39.000 0.416 0.000 1.146 147 F HN 0.353 nan 8.300 nan 0.000 0.444 148 V N 0.946 121.061 119.914 0.335 0.000 2.472 148 V HA 0.561 4.681 4.120 -0.000 0.000 0.290 148 V C -1.431 174.811 176.094 0.247 0.000 1.037 148 V CA -0.831 61.618 62.300 0.247 0.000 0.908 148 V CB 1.258 33.144 31.823 0.105 0.000 0.985 148 V HN 0.549 nan 8.190 nan 0.000 0.454 149 Y N 3.194 123.453 120.300 -0.067 0.000 2.388 149 Y HA 0.761 5.311 4.550 -0.000 0.000 0.328 149 Y C 0.678 176.525 175.900 -0.088 0.000 0.963 149 Y CA -0.615 57.414 58.100 -0.118 0.000 1.240 149 Y CB 1.439 39.641 38.460 -0.431 0.000 1.118 149 Y HN 1.043 nan 8.280 nan 0.000 0.484 150 A N 2.481 125.393 122.820 0.153 0.000 2.401 150 A HA 0.597 4.917 4.320 -0.000 0.000 0.259 150 A C 0.863 178.540 177.584 0.156 0.000 1.103 150 A CA 0.183 52.312 52.037 0.154 0.000 0.789 150 A CB -0.008 19.094 19.000 0.171 0.000 1.035 150 A HN 0.859 nan 8.150 nan 0.000 0.491 151 G N 0.890 109.718 108.800 0.046 0.000 2.599 151 G HA2 0.474 4.434 3.960 -0.000 0.000 0.264 151 G HA3 0.474 4.434 3.960 -0.000 0.000 0.264 151 G C 0.100 174.778 174.900 -0.369 0.000 1.200 151 G CA -0.882 44.047 45.100 -0.284 0.000 0.896 151 G HN 0.793 nan 8.290 nan 0.000 0.536 152 I N 0.439 120.555 120.570 -0.757 0.000 2.752 152 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 152 I C -0.173 175.822 176.117 -0.203 0.000 1.197 152 I CA -0.247 60.669 61.300 -0.640 0.000 1.432 152 I CB 0.043 37.378 38.000 -1.108 0.000 1.359 152 I HN 0.236 nan 8.210 nan 0.000 0.571 153 Y N 5.724 125.892 120.300 -0.220 0.000 2.610 153 Y HA -0.004 4.546 4.550 -0.000 0.000 0.332 153 Y C 1.433 177.246 175.900 -0.145 0.000 1.201 153 Y CA -0.362 57.655 58.100 -0.138 0.000 1.465 153 Y CB -0.231 38.155 38.460 -0.123 0.000 1.283 153 Y HN 0.514 nan 8.280 nan 0.000 0.563 154 N N 2.136 120.833 118.700 -0.006 0.000 2.188 154 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 154 N C 0.923 176.147 175.510 -0.478 0.000 1.018 154 N CA 1.483 54.343 53.050 -0.316 0.000 0.858 154 N CB -0.370 37.682 38.487 -0.724 0.000 0.989 154 N HN 0.745 nan 8.380 nan 0.000 0.426 155 N N -0.013 118.492 118.700 -0.324 0.000 2.413 155 N HA 0.063 4.803 4.740 -0.000 0.000 0.207 155 N C 0.521 176.114 175.510 0.139 0.000 1.206 155 N CA 0.091 53.150 53.050 0.016 0.000 0.832 155 N CB 0.000 38.559 38.487 0.119 0.000 1.037 155 N HN -0.011 nan 8.380 nan 0.000 0.467 156 N N 0.084 118.782 118.700 -0.004 0.000 2.376 156 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 156 N C -0.535 175.030 175.510 0.093 0.000 1.024 156 N CA 0.232 53.264 53.050 -0.031 0.000 0.893 156 N CB -0.155 38.083 38.487 -0.416 0.000 0.980 156 N HN 0.215 nan 8.380 nan 0.000 0.439 157 F N 0.631 120.709 119.950 0.214 0.000 2.563 157 F HA 0.176 4.702 4.527 -0.000 0.000 0.363 157 F C 1.341 177.445 175.800 0.507 0.000 1.123 157 F CA 0.439 58.633 58.000 0.323 0.000 1.307 157 F CB 0.529 39.669 39.000 0.233 0.000 1.115 157 F HN -0.242 nan 8.300 nan 0.000 0.592 158 T N 0.403 115.370 114.554 0.689 0.000 2.827 158 T HA 0.195 4.545 4.350 -0.000 0.000 0.328 158 T C 0.271 175.224 174.700 0.422 0.000 1.598 158 T CA -0.292 62.113 62.100 0.509 0.000 1.043 158 T CB 1.368 70.490 68.868 0.423 0.000 1.447 158 T HN 0.487 nan 8.240 nan 0.000 0.491 159 S N 1.524 117.396 115.700 0.287 0.000 2.501 159 S HA 0.337 4.807 4.470 -0.000 0.000 0.220 159 S C 0.905 175.578 174.600 0.122 0.000 0.997 159 S CA -0.125 58.212 58.200 0.228 0.000 0.919 159 S CB -0.598 62.693 63.200 0.152 0.000 0.778 159 S HN 0.547 nan 8.310 nan 0.000 0.523 160 L N 2.968 124.234 121.223 0.072 0.000 2.483 160 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 160 L C -1.687 175.087 176.870 -0.160 0.000 1.220 160 L CA -1.217 53.549 54.840 -0.124 0.000 0.833 160 L CB -0.153 41.716 42.059 -0.315 0.000 1.102 160 L HN 0.105 nan 8.230 nan 0.000 0.490 161 P HA -0.039 nan 4.420 nan 0.000 0.262 161 P C -0.999 176.247 177.300 -0.090 0.000 1.647 161 P CA 0.245 63.264 63.100 -0.135 0.000 0.865 161 P CB -0.358 31.268 31.700 -0.123 0.000 1.834 162 Y N 2.107 122.491 120.300 0.141 0.000 2.334 162 Y HA 0.325 4.875 4.550 -0.000 0.000 0.328 162 Y C -1.407 174.585 175.900 0.153 0.000 1.130 162 Y CA -3.539 54.658 58.100 0.161 0.000 1.163 162 Y CB 0.066 38.653 38.460 0.212 0.000 1.207 162 Y HN 0.111 nan 8.280 nan 0.000 0.471 163 P HA -0.065 nan 4.420 nan 0.000 0.266 163 P C 0.590 177.964 177.300 0.123 0.000 1.193 163 P CA 0.167 63.325 63.100 0.097 0.000 0.770 163 P CB 1.277 32.913 31.700 -0.107 0.000 0.836 164 L N 2.006 123.225 121.223 -0.006 0.000 4.252 164 L HA -0.266 4.074 4.340 -0.000 0.000 0.370 164 L C 0.345 177.154 176.870 -0.102 0.000 0.743 164 L CA 1.956 56.697 54.840 -0.164 0.000 2.767 164 L CB -1.965 39.946 42.059 -0.248 0.000 0.809 164 L HN 0.446 nan 8.230 nan 0.000 0.696 165 F N 0.695 120.909 119.950 0.440 0.000 2.879 165 F HA 0.408 4.935 4.527 -0.000 0.000 0.354 165 F C 0.947 176.989 175.800 0.403 0.000 1.291 165 F CA -0.139 58.111 58.000 0.417 0.000 1.238 165 F CB 0.299 39.187 39.000 -0.186 0.000 1.005 165 F HN 0.155 nan 8.300 nan 0.000 0.508 166 Q N 1.564 121.763 119.800 0.664 0.000 2.267 166 Q HA 0.270 4.610 4.340 -0.000 0.000 0.255 166 Q C 0.007 176.343 176.000 0.561 0.000 0.923 166 Q CA -0.354 55.761 55.803 0.521 0.000 0.925 166 Q CB 0.962 29.901 28.738 0.336 0.000 1.195 166 Q HN 0.192 nan 8.270 nan 0.000 0.417 167 M N 4.038 123.880 119.600 0.404 0.000 3.371 167 M HA 0.186 4.666 4.480 -0.000 0.000 0.212 167 M C -0.540 175.996 176.300 0.394 0.000 1.200 167 M CA -0.134 55.316 55.300 0.251 0.000 1.211 167 M CB -0.013 32.542 32.600 -0.075 0.000 1.210 167 M HN 0.696 nan 8.290 nan 0.000 0.601 168 E N 1.391 121.779 120.200 0.313 0.000 2.442 168 E HA -0.032 4.318 4.350 -0.000 0.000 0.262 168 E C -0.799 175.871 176.600 0.117 0.000 1.004 168 E CA -0.102 56.407 56.400 0.181 0.000 0.928 168 E CB 0.825 30.570 29.700 0.076 0.000 0.937 168 E HN 0.345 nan 8.360 nan 0.000 0.446 169 L N 6.616 127.792 121.223 -0.080 0.000 2.288 169 L HA 0.188 4.528 4.340 -0.000 0.000 0.283 169 L C -0.532 176.168 176.870 -0.283 0.000 1.072 169 L CA -0.364 54.200 54.840 -0.460 0.000 0.862 169 L CB 0.328 42.109 42.059 -0.464 0.000 1.245 169 L HN 0.614 nan 8.230 nan 0.000 0.432 170 M N 6.024 125.470 119.600 -0.256 0.000 2.150 170 M HA 0.151 4.631 4.480 -0.000 0.000 0.278 170 M C -1.009 175.208 176.300 -0.139 0.000 1.213 170 M CA -1.823 53.391 55.300 -0.142 0.000 1.147 170 M CB -0.953 31.590 32.600 -0.096 0.000 1.371 170 M HN 0.355 nan 8.290 nan 0.000 0.444 171 P HA -0.099 nan 4.420 nan 0.000 0.219 171 P C 0.343 177.606 177.300 -0.062 0.000 1.154 171 P CA 1.193 64.254 63.100 -0.065 0.000 0.826 171 P CB -0.239 31.436 31.700 -0.041 0.000 0.795 172 D N 0.207 120.573 120.400 -0.058 0.000 2.370 172 D HA -0.002 4.638 4.640 -0.000 0.000 0.256 172 D C 1.113 177.379 176.300 -0.056 0.000 1.197 172 D CA 0.547 54.522 54.000 -0.043 0.000 0.922 172 D CB -1.482 39.300 40.800 -0.029 0.000 0.911 172 D HN 0.246 nan 8.370 nan 0.000 0.517 173 G N 0.660 109.405 108.800 -0.092 0.000 2.273 173 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 173 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 173 G C 0.317 175.126 174.900 -0.151 0.000 1.047 173 G CA 0.817 45.852 45.100 -0.108 0.000 0.869 173 G HN 0.831 nan 8.290 nan 0.000 0.502 174 T N -2.985 111.431 114.554 -0.230 0.000 2.864 174 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 174 T C -0.582 173.894 174.700 -0.372 0.000 1.082 174 T CA -1.107 60.886 62.100 -0.179 0.000 1.009 174 T CB 2.209 71.054 68.868 -0.038 0.000 1.234 174 T HN 0.416 nan 8.240 nan 0.000 0.526 175 F N 0.263 120.200 119.950 -0.023 0.000 2.520 175 F HA 0.590 5.117 4.527 -0.000 0.000 0.322 175 F C 0.536 176.342 175.800 0.010 0.000 1.103 175 F CA -0.735 57.239 58.000 -0.042 0.000 0.926 175 F CB 2.191 41.117 39.000 -0.124 0.000 1.154 175 F HN 0.578 nan 8.300 nan 0.000 0.453 176 E N 1.806 122.158 120.200 0.252 0.000 2.238 176 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 176 E C -1.862 174.981 176.600 0.405 0.000 0.887 176 E CA -0.926 55.629 56.400 0.257 0.000 0.769 176 E CB 2.742 32.577 29.700 0.226 0.000 1.187 176 E HN 0.569 nan 8.360 nan 0.000 0.416 177 W N 3.356 124.767 121.300 0.186 0.000 2.499 177 W HA 0.303 4.963 4.660 -0.000 0.000 0.320 177 W C -1.295 175.342 176.519 0.196 0.000 1.010 177 W CA -0.638 56.869 57.345 0.270 0.000 1.267 177 W CB 0.489 30.125 29.460 0.294 0.000 1.316 177 W HN 0.516 nan 8.180 nan 0.000 0.431 178 H N 4.374 123.278 119.070 -0.276 0.000 2.604 178 H HA 0.732 5.288 4.556 -0.000 0.000 0.306 178 H C 0.001 174.905 175.328 -0.707 0.000 1.075 178 H CA 0.212 55.966 56.048 -0.490 0.000 1.357 178 H CB 1.134 30.746 29.762 -0.250 0.000 1.426 178 H HN 0.483 nan 8.280 nan 0.000 0.470 179 A N 4.415 126.789 122.820 -0.744 0.000 2.612 179 A HA 0.452 4.772 4.320 -0.000 0.000 0.293 179 A C -2.309 174.974 177.584 -0.501 0.000 1.075 179 A CA -1.459 50.192 52.037 -0.643 0.000 0.680 179 A CB 1.159 19.699 19.000 -0.766 0.000 1.279 179 A HN 0.459 nan 8.150 nan 0.000 0.411 180 P HA 0.084 nan 4.420 nan 0.000 0.220 180 P C 0.059 177.196 177.300 -0.271 0.000 1.152 180 P CA 0.528 63.362 63.100 -0.443 0.000 0.812 180 P CB -0.099 31.290 31.700 -0.518 0.000 0.792 181 F N 1.217 121.150 119.950 -0.027 0.000 2.635 181 F HA -0.055 4.472 4.527 -0.000 0.000 0.379 181 F C 1.417 177.295 175.800 0.130 0.000 1.094 181 F CA -0.292 57.739 58.000 0.052 0.000 1.300 181 F CB -0.848 38.161 39.000 0.015 0.000 1.035 181 F HN -0.044 nan 8.300 nan 0.000 0.581 182 D N 4.828 125.403 120.400 0.290 0.000 2.488 182 D HA -0.032 4.608 4.640 -0.000 0.000 0.238 182 D C -1.676 174.765 176.300 0.235 0.000 1.138 182 D CA -1.174 52.953 54.000 0.212 0.000 0.873 182 D CB 1.354 42.247 40.800 0.155 0.000 1.183 182 D HN 0.192 nan 8.370 nan 0.000 0.458 183 P HA -0.076 nan 4.420 nan 0.000 0.218 183 P C -0.087 177.285 177.300 0.119 0.000 1.149 183 P CA 1.152 64.397 63.100 0.243 0.000 0.817 183 P CB 0.274 32.156 31.700 0.304 0.000 0.785 184 D N -1.853 118.616 120.400 0.114 0.000 2.369 184 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 184 D C 0.375 176.727 176.300 0.088 0.000 1.077 184 D CA 0.079 54.133 54.000 0.090 0.000 0.842 184 D CB -0.120 40.727 40.800 0.080 0.000 0.947 184 D HN 0.176 nan 8.370 nan 0.000 0.509 185 I N 2.271 122.902 120.570 0.101 0.000 2.291 185 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 185 I C -2.197 173.974 176.117 0.089 0.000 1.064 185 I CA -2.239 59.120 61.300 0.097 0.000 1.269 185 I CB 0.999 39.069 38.000 0.117 0.000 1.418 185 I HN -0.345 nan 8.210 nan 0.000 0.485 186 P HA 0.058 nan 4.420 nan 0.000 0.262 186 P C -0.782 176.527 177.300 0.014 0.000 1.182 186 P CA 0.407 63.552 63.100 0.076 0.000 0.761 186 P CB 0.448 32.185 31.700 0.062 0.000 0.795 187 L N 5.501 126.715 121.223 -0.015 0.000 2.333 187 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 187 L C -2.241 174.321 176.870 -0.513 0.000 1.010 187 L CA -2.537 52.102 54.840 -0.335 0.000 0.818 187 L CB 2.558 44.276 42.059 -0.568 0.000 1.306 187 L HN 0.177 nan 8.230 nan 0.000 0.430 188 P HA 0.139 nan 4.420 nan 0.000 0.287 188 P C -1.541 175.252 177.300 -0.845 0.000 1.307 188 P CA -0.298 62.422 63.100 -0.633 0.000 0.777 188 P CB 0.382 31.718 31.700 -0.607 0.000 0.883 189 W N 4.242 125.400 121.300 -0.236 0.000 2.576 189 W HA 0.657 5.317 4.660 -0.000 0.000 0.360 189 W C -0.279 176.200 176.519 -0.067 0.000 1.109 189 W CA -0.656 56.581 57.345 -0.179 0.000 1.237 189 W CB 1.197 30.586 29.460 -0.118 0.000 1.369 189 W HN 0.171 nan 8.180 nan 0.000 0.609 190 L N 1.704 123.074 121.223 0.244 0.000 2.549 190 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 190 L C -1.392 175.580 176.870 0.169 0.000 0.934 190 L CA -0.434 54.555 54.840 0.248 0.000 0.865 190 L CB 1.944 44.150 42.059 0.245 0.000 1.352 190 L HN 0.350 nan 8.230 nan 0.000 0.410 191 D N 3.703 124.165 120.400 0.103 0.000 2.479 191 D HA 0.400 5.040 4.640 -0.000 0.000 0.218 191 D C 0.923 177.208 176.300 -0.025 0.000 1.131 191 D CA 0.616 54.619 54.000 0.005 0.000 0.916 191 D CB 1.865 42.672 40.800 0.011 0.000 1.022 191 D HN 0.802 nan 8.370 nan 0.000 0.515 192 A N 4.010 126.738 122.820 -0.153 0.000 1.859 192 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 192 A C 1.940 179.423 177.584 -0.169 0.000 1.209 192 A CA 1.861 53.726 52.037 -0.286 0.000 0.639 192 A CB -0.492 18.064 19.000 -0.740 0.000 0.835 192 A HN 0.694 nan 8.150 nan 0.000 0.450 193 E N -1.749 118.380 120.200 -0.119 0.000 2.058 193 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 193 E C 2.107 178.694 176.600 -0.021 0.000 0.997 193 E CA 1.448 57.813 56.400 -0.058 0.000 0.801 193 E CB -0.311 29.389 29.700 -0.000 0.000 0.746 193 E HN 0.781 nan 8.360 nan 0.000 0.450 194 H N -0.273 118.762 119.070 -0.059 0.000 2.403 194 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 194 H C 0.738 176.020 175.328 -0.075 0.000 1.059 194 H CA 1.544 57.574 56.048 -0.030 0.000 1.363 194 H CB 0.498 30.284 29.762 0.040 0.000 1.410 194 H HN 0.241 nan 8.280 nan 0.000 0.528 195 D N -0.527 119.908 120.400 0.058 0.000 2.474 195 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 195 D C 2.099 178.278 176.300 -0.201 0.000 1.120 195 D CA 0.039 53.971 54.000 -0.114 0.000 0.836 195 D CB 0.694 41.352 40.800 -0.236 0.000 1.019 195 D HN 0.150 nan 8.370 nan 0.000 0.507 196 V N 1.345 121.169 119.914 -0.150 0.000 2.307 196 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 196 V C 2.580 178.491 176.094 -0.304 0.000 1.045 196 V CA 2.220 64.418 62.300 -0.169 0.000 1.024 196 V CB -0.808 30.913 31.823 -0.170 0.000 0.651 196 V HN 0.221 nan 8.190 nan 0.000 0.449 197 G N 1.418 110.025 108.800 -0.322 0.000 2.587 197 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 197 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 197 G C 0.104 174.760 174.900 -0.407 0.000 1.240 197 G CA 1.363 46.258 45.100 -0.343 0.000 0.794 197 G HN 0.540 nan 8.290 nan 0.000 0.580 198 P HA -0.150 nan 4.420 nan 0.000 0.216 198 P C 2.042 179.042 177.300 -0.500 0.000 1.153 198 P CA 2.325 64.947 63.100 -0.796 0.000 0.858 198 P CB -0.257 30.318 31.700 -1.876 0.000 0.789 199 A N 0.219 122.808 122.820 -0.385 0.000 1.877 199 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 199 A C 2.516 179.975 177.584 -0.209 0.000 1.186 199 A CA 1.451 53.433 52.037 -0.091 0.000 0.620 199 A CB -1.595 17.481 19.000 0.126 0.000 0.822 199 A HN 0.112 nan 8.150 nan 0.000 0.443 200 L N -0.623 120.402 121.223 -0.330 0.000 2.042 200 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 200 L C 2.636 179.287 176.870 -0.366 0.000 1.076 200 L CA 1.095 55.644 54.840 -0.485 0.000 0.749 200 L CB -0.604 41.084 42.059 -0.619 0.000 0.893 200 L HN 0.398 nan 8.230 nan 0.000 0.432 201 L N -0.518 120.603 121.223 -0.169 0.000 2.012 201 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 201 L C 2.727 179.638 176.870 0.068 0.000 1.073 201 L CA 1.413 56.264 54.840 0.020 0.000 0.748 201 L CB -0.396 41.650 42.059 -0.023 0.000 0.891 201 L HN 0.341 nan 8.230 nan 0.000 0.431 202 Q N 0.469 120.277 119.800 0.014 0.000 2.124 202 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 202 Q C 1.981 178.048 176.000 0.113 0.000 0.977 202 Q CA 1.688 57.552 55.803 0.101 0.000 0.850 202 Q CB -0.233 28.587 28.738 0.137 0.000 0.901 202 Q HN 0.498 nan 8.270 nan 0.000 0.429 203 I N -0.673 119.849 120.570 -0.078 0.000 2.226 203 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 203 I C 1.788 177.984 176.117 0.133 0.000 1.100 203 I CA 1.128 62.328 61.300 -0.167 0.000 1.374 203 I CB -0.348 37.311 38.000 -0.568 0.000 1.057 203 I HN 0.195 nan 8.210 nan 0.000 0.413 204 F N 1.260 121.257 119.950 0.078 0.000 2.146 204 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 204 F C 2.558 178.485 175.800 0.212 0.000 1.096 204 F CA 1.030 59.128 58.000 0.162 0.000 1.275 204 F CB -0.199 38.806 39.000 0.008 0.000 1.008 204 F HN -0.092 nan 8.300 nan 0.000 0.480 205 K N -0.019 120.597 120.400 0.360 0.000 2.147 205 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 205 K C 1.344 178.094 176.600 0.249 0.000 1.049 205 K CA 1.520 57.966 56.287 0.265 0.000 0.936 205 K CB -0.237 32.391 32.500 0.214 0.000 0.722 205 K HN 0.225 nan 8.250 nan 0.000 0.446 206 D N -0.274 120.317 120.400 0.318 0.000 2.123 206 D HA 0.003 4.643 4.640 -0.000 0.000 0.200 206 D C 1.050 177.481 176.300 0.217 0.000 0.976 206 D CA 1.234 55.408 54.000 0.291 0.000 0.831 206 D CB -0.122 40.987 40.800 0.515 0.000 0.974 206 D HN 0.308 nan 8.370 nan 0.000 0.469 207 G N 0.447 109.447 108.800 0.333 0.000 2.746 207 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.685 207 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.685 207 G C -2.045 172.744 174.900 -0.185 0.000 1.350 207 G CA -0.196 44.970 45.100 0.109 0.000 0.837 207 G HN -0.022 nan 8.290 nan 0.000 0.564 208 P HA -0.102 nan 4.420 nan 0.000 0.226 208 P C 1.624 178.784 177.300 -0.234 0.000 1.153 208 P CA 1.617 64.440 63.100 -0.461 0.000 0.777 208 P CB 0.036 31.492 31.700 -0.407 0.000 0.794 209 Q N 0.502 120.188 119.800 -0.189 0.000 2.439 209 Q HA -0.121 4.219 4.340 -0.000 0.000 0.211 209 Q C 1.586 177.440 176.000 -0.242 0.000 0.978 209 Q CA 1.385 57.089 55.803 -0.164 0.000 0.897 209 Q CB -0.356 28.314 28.738 -0.114 0.000 0.956 209 Q HN 0.248 nan 8.270 nan 0.000 0.483 210 K N -0.317 119.872 120.400 -0.351 0.000 2.424 210 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 210 K C 0.709 176.716 176.600 -0.988 0.000 1.279 210 K CA 0.387 56.277 56.287 -0.662 0.000 0.918 210 K CB -0.109 31.931 32.500 -0.766 0.000 1.287 210 K HN 0.173 nan 8.250 nan 0.000 0.502 211 W N 1.423 122.570 121.300 -0.255 0.000 3.103 211 W HA 0.352 5.012 4.660 -0.000 0.000 0.325 211 W C 0.028 176.438 176.519 -0.182 0.000 1.170 211 W CA -0.826 56.363 57.345 -0.260 0.000 1.712 211 W CB 0.162 29.641 29.460 0.032 0.000 1.068 211 W HN -0.022 nan 8.180 nan 0.000 0.592 212 N N 1.115 119.799 118.700 -0.027 0.000 2.414 212 N HA 0.196 4.936 4.740 -0.000 0.000 0.268 212 N C 1.079 176.658 175.510 0.115 0.000 1.286 212 N CA 2.007 55.072 53.050 0.025 0.000 0.896 212 N CB 0.468 38.926 38.487 -0.048 0.000 1.093 212 N HN 0.289 nan 8.380 nan 0.000 0.480 213 G N 2.120 111.027 108.800 0.179 0.000 2.217 213 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 213 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 213 G C 0.047 175.216 174.900 0.448 0.000 0.990 213 G CA 0.077 45.354 45.100 0.294 0.000 0.627 213 G HN 0.757 nan 8.290 nan 0.000 0.522 214 H N 0.407 119.631 119.070 0.257 0.000 2.547 214 H HA 0.532 5.088 4.556 -0.000 0.000 0.362 214 H C 0.456 175.989 175.328 0.341 0.000 1.181 214 H CA -0.303 55.928 56.048 0.306 0.000 1.376 214 H CB 0.669 30.707 29.762 0.459 0.000 1.488 214 H HN 0.160 nan 8.280 nan 0.000 0.583 215 R N 1.975 122.680 120.500 0.342 0.000 2.494 215 R HA 0.439 4.779 4.340 -0.000 0.000 0.305 215 R C -0.792 175.652 176.300 0.240 0.000 0.959 215 R CA -0.558 55.728 56.100 0.310 0.000 0.864 215 R CB 1.423 31.732 30.300 0.014 0.000 1.159 215 R HN 0.445 nan 8.270 nan 0.000 0.446 216 I N 1.975 122.682 120.570 0.229 0.000 2.418 216 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 216 I C -0.029 176.032 176.117 -0.093 0.000 1.008 216 I CA -0.901 60.429 61.300 0.050 0.000 1.104 216 I CB 2.114 40.011 38.000 -0.172 0.000 1.264 216 I HN 0.633 nan 8.210 nan 0.000 0.438 217 A N 7.566 130.161 122.820 -0.374 0.000 2.410 217 A HA 0.364 4.684 4.320 -0.000 0.000 0.292 217 A C 0.073 177.356 177.584 -0.502 0.000 1.232 217 A CA -0.182 51.335 52.037 -0.866 0.000 0.893 217 A CB -0.079 18.071 19.000 -1.416 0.000 1.131 217 A HN 0.788 nan 8.150 nan 0.000 0.530 218 L N 3.720 124.749 121.223 -0.322 0.000 2.391 218 L HA 0.197 4.537 4.340 -0.000 0.000 0.249 218 L C 0.541 177.288 176.870 -0.206 0.000 1.308 218 L CA 0.164 54.857 54.840 -0.245 0.000 1.209 218 L CB -0.225 41.809 42.059 -0.040 0.000 1.401 218 L HN 0.761 nan 8.230 nan 0.000 0.416 219 T N -0.472 113.821 114.554 -0.435 0.000 2.971 219 T HA 0.387 4.737 4.350 -0.000 0.000 0.304 219 T C 0.107 174.484 174.700 -0.539 0.000 1.038 219 T CA -0.367 61.575 62.100 -0.265 0.000 1.007 219 T CB 0.846 69.614 68.868 -0.166 0.000 1.055 219 T HN 0.194 nan 8.240 nan 0.000 0.451 220 F N 2.476 122.268 119.950 -0.262 0.000 2.678 220 F HA 0.385 4.912 4.527 -0.000 0.000 0.305 220 F C 1.022 176.372 175.800 -0.750 0.000 1.090 220 F CA -0.525 57.113 58.000 -0.603 0.000 1.272 220 F CB 0.517 39.102 39.000 -0.693 0.000 1.060 220 F HN 0.735 nan 8.300 nan 0.000 0.576 221 E N -1.023 119.062 120.200 -0.191 0.000 2.400 221 E HA 0.384 4.734 4.350 -0.000 0.000 0.285 221 E C -1.242 175.401 176.600 0.073 0.000 1.005 221 E CA -1.016 55.328 56.400 -0.093 0.000 0.816 221 E CB 1.224 30.932 29.700 0.014 0.000 1.220 221 E HN -0.044 nan 8.360 nan 0.000 0.426 222 T N 1.593 116.191 114.554 0.073 0.000 2.791 222 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 222 T C -0.188 174.625 174.700 0.189 0.000 0.999 222 T CA -0.681 61.497 62.100 0.131 0.000 0.952 222 T CB 0.362 69.245 68.868 0.024 0.000 0.938 222 T HN 0.426 nan 8.240 nan 0.000 0.444 223 L N 2.675 124.114 121.223 0.361 0.000 2.354 223 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 223 L C 0.660 177.724 176.870 0.323 0.000 1.005 223 L CA -1.112 53.869 54.840 0.236 0.000 0.819 223 L CB 2.445 44.529 42.059 0.040 0.000 1.311 223 L HN 0.876 nan 8.230 nan 0.000 0.423 224 S N 1.088 116.894 115.700 0.175 0.000 2.632 224 S HA 0.376 4.846 4.470 -0.000 0.000 0.271 224 S C -2.069 172.613 174.600 0.136 0.000 1.260 224 S CA -1.112 57.179 58.200 0.152 0.000 1.010 224 S CB 1.530 64.786 63.200 0.093 0.000 0.965 224 S HN 0.375 nan 8.310 nan 0.000 0.534 225 P HA -0.141 nan 4.420 nan 0.000 0.216 225 P C 1.584 178.841 177.300 -0.072 0.000 1.154 225 P CA 0.945 64.007 63.100 -0.063 0.000 0.865 225 P CB -0.112 31.032 31.700 -0.927 0.000 0.789 226 V N -0.468 119.425 119.914 -0.036 0.000 2.332 226 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 226 V C 2.451 178.572 176.094 0.045 0.000 1.055 226 V CA 1.910 64.247 62.300 0.061 0.000 1.038 226 V CB -1.211 30.663 31.823 0.085 0.000 0.651 226 V HN 0.226 nan 8.190 nan 0.000 0.450 227 Q N -0.787 119.032 119.800 0.032 0.000 2.079 227 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 227 Q C 2.337 178.314 176.000 -0.040 0.000 0.974 227 Q CA 1.650 57.459 55.803 0.010 0.000 0.840 227 Q CB -0.308 28.444 28.738 0.023 0.000 0.898 227 Q HN 0.551 nan 8.270 nan 0.000 0.430 228 V N 0.273 120.139 119.914 -0.079 0.000 2.343 228 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 228 V C 2.280 178.318 176.094 -0.093 0.000 1.051 228 V CA 1.522 63.698 62.300 -0.207 0.000 1.036 228 V CB -0.498 31.097 31.823 -0.381 0.000 0.654 228 V HN 0.509 nan 8.190 nan 0.000 0.451 229 C N 0.081 119.343 119.300 -0.064 0.000 2.435 229 C HA 0.026 4.486 4.460 -0.000 0.000 0.279 229 C C 3.018 178.026 174.990 0.029 0.000 1.321 229 C CA 0.546 59.539 59.018 -0.040 0.000 1.752 229 C CB -1.250 26.529 27.740 0.065 0.000 1.959 229 C HN 0.629 nan 8.230 nan 0.000 0.500 230 A N 0.292 123.126 122.820 0.023 0.000 2.015 230 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 230 A C 2.289 179.869 177.584 -0.006 0.000 1.163 230 A CA 1.764 53.812 52.037 0.018 0.000 0.646 230 A CB -0.547 18.461 19.000 0.015 0.000 0.806 230 A HN 0.547 nan 8.150 nan 0.000 0.448 231 A N -0.771 122.033 122.820 -0.027 0.000 1.855 231 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 231 A C 1.900 179.388 177.584 -0.159 0.000 1.191 231 A CA 1.410 53.380 52.037 -0.111 0.000 0.613 231 A CB -0.707 18.181 19.000 -0.186 0.000 0.829 231 A HN 0.424 nan 8.150 nan 0.000 0.442 232 F N 0.110 119.885 119.950 -0.292 0.000 2.113 232 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 232 F C 2.994 178.681 175.800 -0.189 0.000 1.103 232 F CA 1.574 59.373 58.000 -0.335 0.000 1.248 232 F CB -0.676 38.006 39.000 -0.531 0.000 0.999 232 F HN 0.237 nan 8.300 nan 0.000 0.475 233 S N -0.249 115.498 115.700 0.078 0.000 2.399 233 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 233 S C 2.239 176.861 174.600 0.036 0.000 1.022 233 S CA 1.138 59.379 58.200 0.067 0.000 0.983 233 S CB -0.291 62.948 63.200 0.064 0.000 0.803 233 S HN 0.315 nan 8.310 nan 0.000 0.480 234 R N -0.122 120.379 120.500 0.001 0.000 2.300 234 R HA 0.261 4.600 4.340 -0.000 0.000 0.199 234 R C 1.293 177.570 176.300 -0.039 0.000 0.920 234 R CA 0.783 56.874 56.100 -0.014 0.000 1.046 234 R CB -0.122 30.163 30.300 -0.025 0.000 0.984 234 R HN 0.397 nan 8.270 nan 0.000 0.493 235 A N 0.049 122.830 122.820 -0.065 0.000 2.431 235 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 235 A C 1.027 178.582 177.584 -0.048 0.000 1.230 235 A CA -0.217 51.761 52.037 -0.098 0.000 0.928 235 A CB 0.564 19.439 19.000 -0.208 0.000 1.006 235 A HN 0.278 nan 8.150 nan 0.000 0.520 236 L N -1.315 119.921 121.223 0.021 0.000 3.386 236 L HA 0.191 4.531 4.340 -0.000 0.000 0.307 236 L C 0.246 177.200 176.870 0.140 0.000 1.235 236 L CA -0.078 54.827 54.840 0.110 0.000 1.056 236 L CB 0.206 42.392 42.059 0.211 0.000 1.453 236 L HN 0.349 nan 8.230 nan 0.000 0.615 237 N N -0.050 118.705 118.700 0.092 0.000 2.961 237 N HA -0.148 4.592 4.740 -0.000 0.000 0.223 237 N C 0.458 176.039 175.510 0.118 0.000 0.866 237 N CA 1.108 54.212 53.050 0.090 0.000 1.030 237 N CB -0.505 38.033 38.487 0.085 0.000 1.037 237 N HN 0.275 nan 8.380 nan 0.000 0.608 238 R N 1.395 121.998 120.500 0.171 0.000 2.541 238 R HA 0.342 4.682 4.340 -0.000 0.000 0.263 238 R C 0.792 177.185 176.300 0.153 0.000 1.112 238 R CA -0.461 55.758 56.100 0.198 0.000 1.170 238 R CB 0.628 31.139 30.300 0.351 0.000 1.167 238 R HN 0.207 nan 8.270 nan 0.000 0.582 239 R N 0.704 121.287 120.500 0.139 0.000 2.255 239 R HA 0.378 4.718 4.340 -0.000 0.000 0.326 239 R C -1.211 175.170 176.300 0.134 0.000 0.986 239 R CA -0.358 55.806 56.100 0.106 0.000 0.847 239 R CB 0.794 31.137 30.300 0.072 0.000 1.111 239 R HN 0.257 nan 8.270 nan 0.000 0.452 240 V N 4.090 124.074 119.914 0.117 0.000 2.531 240 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 240 V C -0.219 175.938 176.094 0.105 0.000 1.034 240 V CA -0.701 61.670 62.300 0.118 0.000 0.865 240 V CB 1.944 33.802 31.823 0.058 0.000 0.995 240 V HN 0.977 nan 8.190 nan 0.000 0.424 241 T N 1.390 116.019 114.554 0.126 0.000 2.908 241 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 241 T C -1.128 173.696 174.700 0.206 0.000 1.034 241 T CA -0.715 61.465 62.100 0.134 0.000 1.010 241 T CB 1.984 70.898 68.868 0.077 0.000 1.068 241 T HN 0.451 nan 8.240 nan 0.000 0.481 242 Y N 1.602 121.940 120.300 0.063 0.000 2.341 242 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 242 Y C -0.925 174.925 175.900 -0.083 0.000 1.014 242 Y CA -1.440 56.690 58.100 0.050 0.000 1.111 242 Y CB 1.468 39.998 38.460 0.116 0.000 1.194 242 Y HN 0.716 nan 8.280 nan 0.000 0.462 243 V N 7.828 127.216 119.914 -0.876 0.000 2.407 243 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 243 V C -0.876 174.526 176.094 -1.153 0.000 1.018 243 V CA -0.570 61.223 62.300 -0.846 0.000 0.842 243 V CB 1.339 32.673 31.823 -0.814 0.000 0.996 243 V HN 0.885 nan 8.190 nan 0.000 0.426 244 Q N 5.161 124.470 119.800 -0.818 0.000 2.293 244 Q HA 0.527 4.867 4.340 -0.000 0.000 0.263 244 Q C -0.730 175.026 176.000 -0.407 0.000 1.002 244 Q CA -0.324 55.129 55.803 -0.584 0.000 0.910 244 Q CB 1.430 30.026 28.738 -0.237 0.000 1.185 244 Q HN 0.857 nan 8.270 nan 0.000 0.401 245 V N 2.844 122.528 119.914 -0.384 0.000 2.555 245 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 245 V C -1.978 173.985 176.094 -0.218 0.000 1.038 245 V CA -1.868 60.275 62.300 -0.262 0.000 0.887 245 V CB 1.433 33.126 31.823 -0.216 0.000 0.991 245 V HN 0.789 nan 8.190 nan 0.000 0.434 246 P HA -0.042 nan 4.420 nan 0.000 0.220 246 P C 0.137 177.343 177.300 -0.157 0.000 1.148 246 P CA 1.106 64.117 63.100 -0.148 0.000 0.803 246 P CB 0.498 32.128 31.700 -0.117 0.000 0.782 247 K N -0.633 119.673 120.400 -0.157 0.000 2.426 247 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 247 K C -1.038 175.457 176.600 -0.175 0.000 0.941 247 K CA -0.874 55.320 56.287 -0.155 0.000 0.808 247 K CB 2.514 34.942 32.500 -0.119 0.000 1.265 247 K HN -0.366 nan 8.250 nan 0.000 0.432 248 V N 3.055 122.854 119.914 -0.192 0.000 2.686 248 V HA 0.092 4.212 4.120 -0.000 0.000 0.295 248 V C -0.351 175.653 176.094 -0.151 0.000 1.055 248 V CA -0.065 62.113 62.300 -0.202 0.000 1.050 248 V CB 1.184 32.869 31.823 -0.231 0.000 0.984 248 V HN 0.758 nan 8.190 nan 0.000 0.482 249 E N 4.361 124.483 120.200 -0.129 0.000 2.046 249 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 249 E C -1.086 175.464 176.600 -0.084 0.000 0.989 249 E CA -0.491 55.848 56.400 -0.102 0.000 0.798 249 E CB 1.007 30.643 29.700 -0.105 0.000 1.086 249 E HN 0.410 nan 8.360 nan 0.000 0.399 250 I N 3.824 124.346 120.570 -0.080 0.000 2.287 250 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 250 I C 0.679 176.776 176.117 -0.032 0.000 1.069 250 I CA 0.060 61.324 61.300 -0.060 0.000 1.237 250 I CB 0.629 38.585 38.000 -0.074 0.000 1.418 250 I HN 0.327 nan 8.210 nan 0.000 0.481 251 K N 5.051 125.444 120.400 -0.011 0.000 2.397 251 K HA 0.352 4.672 4.320 -0.000 0.000 0.202 251 K C -0.626 175.980 176.600 0.011 0.000 1.022 251 K CA 0.052 56.331 56.287 -0.013 0.000 1.141 251 K CB 0.448 32.931 32.500 -0.030 0.000 0.857 251 K HN 0.465 nan 8.250 nan 0.000 0.514 252 V N -1.835 118.104 119.914 0.043 0.000 2.891 252 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 252 V C -1.019 175.125 176.094 0.083 0.000 1.171 252 V CA -1.509 60.836 62.300 0.075 0.000 0.943 252 V CB 1.475 33.382 31.823 0.139 0.000 1.037 252 V HN -0.007 nan 8.190 nan 0.000 0.427 253 N N 4.089 122.831 118.700 0.071 0.000 2.381 253 N HA 0.187 4.927 4.740 -0.000 0.000 0.288 253 N C -0.021 175.544 175.510 0.092 0.000 1.346 253 N CA 0.438 53.527 53.050 0.065 0.000 0.970 253 N CB -0.283 38.236 38.487 0.053 0.000 1.351 253 N HN 0.917 nan 8.380 nan 0.000 0.488 254 I N -0.324 120.302 120.570 0.092 0.000 3.062 254 I HA 0.720 4.890 4.170 -0.000 0.000 0.316 254 I C -1.882 174.301 176.117 0.110 0.000 1.041 254 I CA -2.122 59.259 61.300 0.135 0.000 1.069 254 I CB 1.133 39.232 38.000 0.166 0.000 1.300 254 I HN 0.165 nan 8.210 nan 0.000 0.518 255 P HA 0.187 nan 4.420 nan 0.000 0.276 255 P C 0.832 178.191 177.300 0.098 0.000 1.252 255 P CA -0.504 62.656 63.100 0.101 0.000 0.802 255 P CB 1.897 33.652 31.700 0.092 0.000 1.035 256 V N 1.721 121.673 119.914 0.063 0.000 2.214 256 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 256 V C 2.790 178.923 176.094 0.064 0.000 1.051 256 V CA 2.782 65.111 62.300 0.047 0.000 1.003 256 V CB -2.028 29.814 31.823 0.031 0.000 0.635 256 V HN 0.884 nan 8.190 nan 0.000 0.447 257 G N -1.300 107.541 108.800 0.069 0.000 2.606 257 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.221 257 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.221 257 G C 1.585 176.569 174.900 0.140 0.000 1.152 257 G CA 1.710 46.858 45.100 0.079 0.000 0.765 257 G HN 0.521 nan 8.290 nan 0.000 0.595 258 Y N 1.835 122.132 120.300 -0.005 0.000 2.333 258 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 258 Y C 2.867 178.755 175.900 -0.020 0.000 1.144 258 Y CA 1.102 59.198 58.100 -0.006 0.000 1.228 258 Y CB -0.347 38.119 38.460 0.011 0.000 0.985 258 Y HN 0.206 nan 8.280 nan 0.000 0.542 259 R N 0.139 120.647 120.500 0.013 0.000 2.070 259 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 259 R C 2.182 178.434 176.300 -0.080 0.000 1.147 259 R CA 1.656 57.701 56.100 -0.092 0.000 0.924 259 R CB -0.464 29.806 30.300 -0.050 0.000 0.827 259 R HN 0.387 nan 8.270 nan 0.000 0.431 260 E N 0.853 121.032 120.200 -0.036 0.000 2.136 260 E HA -0.354 3.996 4.350 -0.000 0.000 0.202 260 E C 2.037 178.599 176.600 -0.063 0.000 1.019 260 E CA 1.725 58.102 56.400 -0.040 0.000 0.819 260 E CB -0.230 29.461 29.700 -0.015 0.000 0.739 260 E HN 0.252 nan 8.360 nan 0.000 0.458 261 Q N 1.481 121.253 119.800 -0.046 0.000 2.061 261 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 261 Q C 2.093 178.007 176.000 -0.143 0.000 0.984 261 Q CA 1.534 57.284 55.803 -0.089 0.000 0.846 261 Q CB -0.342 28.413 28.738 0.029 0.000 0.902 261 Q HN 0.395 nan 8.270 nan 0.000 0.421 262 L N 0.313 121.448 121.223 -0.146 0.000 2.093 262 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 262 L C 2.425 179.197 176.870 -0.164 0.000 1.085 262 L CA 1.614 56.340 54.840 -0.191 0.000 0.755 262 L CB -0.651 41.245 42.059 -0.271 0.000 0.904 262 L HN 0.359 nan 8.230 nan 0.000 0.435 263 E N 0.645 120.764 120.200 -0.135 0.000 2.077 263 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 263 E C 2.316 178.855 176.600 -0.103 0.000 0.989 263 E CA 1.264 57.598 56.400 -0.111 0.000 0.800 263 E CB -0.232 29.417 29.700 -0.085 0.000 0.746 263 E HN 0.515 nan 8.360 nan 0.000 0.452 264 A N 1.757 124.509 122.820 -0.113 0.000 1.902 264 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 264 A C 2.262 179.765 177.584 -0.135 0.000 1.181 264 A CA 1.124 53.087 52.037 -0.124 0.000 0.623 264 A CB -0.658 18.244 19.000 -0.164 0.000 0.818 264 A HN 0.138 nan 8.150 nan 0.000 0.443 265 I N -0.436 120.075 120.570 -0.097 0.000 2.179 265 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 265 I C 2.483 178.669 176.117 0.115 0.000 1.088 265 I CA 1.790 63.174 61.300 0.140 0.000 1.357 265 I CB -0.630 37.363 38.000 -0.012 0.000 1.051 265 I HN 0.430 nan 8.210 nan 0.000 0.409 266 E N 0.551 120.702 120.200 -0.082 0.000 2.070 266 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 266 E C 2.232 178.776 176.600 -0.093 0.000 1.004 266 E CA 1.902 58.225 56.400 -0.127 0.000 0.805 266 E CB -0.200 29.412 29.700 -0.148 0.000 0.744 266 E HN 0.362 nan 8.360 nan 0.000 0.451 267 V N 0.681 120.546 119.914 -0.081 0.000 2.270 267 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 267 V C 2.358 178.436 176.094 -0.026 0.000 1.043 267 V CA 1.401 63.665 62.300 -0.059 0.000 1.014 267 V CB -0.695 31.138 31.823 0.017 0.000 0.645 267 V HN 0.110 nan 8.190 nan 0.000 0.447 268 V N -0.103 119.717 119.914 -0.157 0.000 2.295 268 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 268 V C 2.194 177.947 176.094 -0.569 0.000 1.049 268 V CA 2.403 64.412 62.300 -0.485 0.000 1.024 268 V CB -0.766 30.442 31.823 -1.025 0.000 0.648 268 V HN 0.508 nan 8.190 nan 0.000 0.447 269 F N 0.486 120.340 119.950 -0.158 0.000 2.505 269 F HA 0.345 4.872 4.527 -0.000 0.000 0.289 269 F C 2.309 178.052 175.800 -0.095 0.000 1.101 269 F CA 0.757 58.717 58.000 -0.067 0.000 1.446 269 F CB -1.171 37.914 39.000 0.140 0.000 1.123 269 F HN 0.120 nan 8.300 nan 0.000 0.564 270 G N -0.273 108.548 108.800 0.035 0.000 2.395 270 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 270 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 270 G C 1.495 176.335 174.900 -0.100 0.000 1.177 270 G CA 0.671 45.733 45.100 -0.064 0.000 0.794 270 G HN 0.398 nan 8.290 nan 0.000 0.532 271 E N -0.853 119.246 120.200 -0.167 0.000 2.276 271 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 271 E C 1.597 177.953 176.600 -0.406 0.000 0.983 271 E CA 0.214 56.438 56.400 -0.293 0.000 0.861 271 E CB 0.083 29.555 29.700 -0.381 0.000 0.817 271 E HN 0.493 nan 8.360 nan 0.000 0.485 272 H N 0.078 119.079 119.070 -0.116 0.000 2.874 272 H HA 0.182 4.738 4.556 -0.000 0.000 0.264 272 H C -0.030 175.187 175.328 -0.186 0.000 1.007 272 H CA 0.199 56.162 56.048 -0.142 0.000 1.207 272 H CB 0.825 30.407 29.762 -0.299 0.000 1.487 272 H HN -0.033 nan 8.280 nan 0.000 0.505 273 K N 0.646 121.007 120.400 -0.066 0.000 3.278 273 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 273 K C -0.059 176.455 176.600 -0.144 0.000 0.955 273 K CA 0.605 56.876 56.287 -0.026 0.000 0.723 273 K CB -2.092 30.424 32.500 0.026 0.000 1.382 273 K HN 0.391 nan 8.250 nan 0.000 0.461 274 A N 1.857 124.436 122.820 -0.401 0.000 2.301 274 A HA 0.496 4.816 4.320 -0.000 0.000 0.298 274 A C -1.739 175.647 177.584 -0.329 0.000 1.185 274 A CA -1.354 50.239 52.037 -0.739 0.000 0.830 274 A CB 0.400 18.396 19.000 -1.672 0.000 1.112 274 A HN 0.078 nan 8.150 nan 0.000 0.508 275 P HA -0.111 nan 4.420 nan 0.000 0.262 275 P C 0.236 177.642 177.300 0.176 0.000 1.182 275 P CA 0.371 63.505 63.100 0.057 0.000 0.761 275 P CB 0.378 32.118 31.700 0.068 0.000 0.795 276 Y N 3.601 123.950 120.300 0.081 0.000 2.062 276 Y HA -0.209 4.341 4.550 -0.000 0.000 0.276 276 Y C 0.907 176.733 175.900 -0.122 0.000 1.189 276 Y CA 1.872 59.983 58.100 0.019 0.000 1.130 276 Y CB -0.291 37.882 38.460 -0.478 0.000 0.959 276 Y HN 0.153 nan 8.280 nan 0.000 0.499 277 F N 2.187 122.276 119.950 0.231 0.000 2.318 277 F HA 0.315 4.842 4.527 -0.000 0.000 0.356 277 F C -1.573 174.194 175.800 -0.055 0.000 1.109 277 F CA -3.585 54.460 58.000 0.076 0.000 1.234 277 F CB 0.310 39.343 39.000 0.054 0.000 1.545 277 F HN 0.013 nan 8.300 nan 0.000 0.534 278 P HA -0.101 nan 4.420 nan 0.000 0.234 278 P C 0.284 177.239 177.300 -0.575 0.000 1.167 278 P CA 0.562 63.443 63.100 -0.364 0.000 0.763 278 P CB 0.374 31.735 31.700 -0.564 0.000 0.835 279 L N 1.296 122.262 121.223 -0.430 0.000 2.453 279 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 279 L C -0.991 175.809 176.870 -0.117 0.000 1.182 279 L CA -1.208 53.462 54.840 -0.284 0.000 0.858 279 L CB -0.600 41.297 42.059 -0.270 0.000 1.120 279 L HN -0.172 nan 8.230 nan 0.000 0.474 280 P HA -0.236 nan 4.420 nan 0.000 0.216 280 P C 1.141 178.394 177.300 -0.078 0.000 1.157 280 P CA 1.479 64.567 63.100 -0.020 0.000 0.880 280 P CB 0.072 31.775 31.700 0.005 0.000 0.791 281 E N -1.165 118.895 120.200 -0.233 0.000 2.331 281 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 281 E C 1.006 177.509 176.600 -0.160 0.000 1.008 281 E CA 0.943 57.160 56.400 -0.305 0.000 0.843 281 E CB -1.020 28.338 29.700 -0.569 0.000 0.761 281 E HN 0.357 nan 8.360 nan 0.000 0.507 282 F N 0.926 120.814 119.950 -0.103 0.000 2.639 282 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 282 F C 0.654 176.455 175.800 0.001 0.000 1.097 282 F CA -0.916 57.033 58.000 -0.085 0.000 1.294 282 F CB 0.909 39.822 39.000 -0.144 0.000 1.027 282 F HN -0.102 nan 8.300 nan 0.000 0.550 317 V N 2.159 122.068 119.914 -0.009 0.000 2.380 317 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 317 V C 2.013 178.020 176.094 -0.145 0.000 1.063 317 V CA 3.193 65.466 62.300 -0.045 0.000 1.055 317 V CB -0.246 31.545 31.823 -0.053 0.000 0.657 317 V HN 0.922 nan 8.190 nan 0.000 0.455 318 T N -3.762 110.696 114.554 -0.160 0.000 3.085 318 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 318 T C 1.365 175.922 174.700 -0.237 0.000 1.127 318 T CA 0.994 62.935 62.100 -0.265 0.000 1.103 318 T CB -0.478 68.226 68.868 -0.273 0.000 0.921 318 T HN 0.507 nan 8.240 nan 0.000 0.510 319 D N 1.928 122.256 120.400 -0.119 0.000 2.127 319 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 319 D C 2.299 178.575 176.300 -0.040 0.000 1.000 319 D CA 1.354 55.323 54.000 -0.052 0.000 0.839 319 D CB -0.222 40.579 40.800 0.001 0.000 0.955 319 D HN 0.359 nan 8.370 nan 0.000 0.446 320 E N 0.330 120.512 120.200 -0.029 0.000 2.097 320 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 320 E C 2.078 178.631 176.600 -0.078 0.000 1.000 320 E CA 1.094 57.506 56.400 0.021 0.000 0.804 320 E CB -0.390 29.345 29.700 0.058 0.000 0.740 320 E HN 0.276 nan 8.360 nan 0.000 0.454 321 A N 1.659 124.312 122.820 -0.278 0.000 1.858 321 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 321 A C 2.156 179.630 177.584 -0.183 0.000 1.190 321 A CA 1.621 53.361 52.037 -0.494 0.000 0.617 321 A CB -0.570 17.707 19.000 -1.205 0.000 0.827 321 A HN 0.151 nan 8.150 nan 0.000 0.443 322 R N -0.869 119.533 120.500 -0.164 0.000 2.241 322 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 322 R C 2.043 178.471 176.300 0.212 0.000 1.101 322 R CA 1.156 57.327 56.100 0.118 0.000 0.995 322 R CB -0.136 30.191 30.300 0.046 0.000 0.870 322 R HN 0.297 nan 8.270 nan 0.000 0.463 323 K N 1.295 121.786 120.400 0.152 0.000 2.098 323 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 323 K C 1.947 178.685 176.600 0.230 0.000 1.051 323 K CA 0.874 57.267 56.287 0.177 0.000 0.957 323 K CB -0.084 32.514 32.500 0.164 0.000 0.738 323 K HN 0.162 nan 8.250 nan 0.000 0.447 324 L N -0.731 120.632 121.223 0.235 0.000 2.079 324 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 324 L C 1.053 178.181 176.870 0.430 0.000 1.081 324 L CA 0.801 55.801 54.840 0.268 0.000 0.752 324 L CB -0.047 42.094 42.059 0.136 0.000 0.896 324 L HN 0.285 nan 8.230 nan 0.000 0.433 325 W N -0.708 120.753 121.300 0.269 0.000 3.423 325 W HA 0.161 4.821 4.660 -0.000 0.000 0.330 325 W C 0.141 176.916 176.519 0.427 0.000 1.102 325 W CA -0.388 57.130 57.345 0.288 0.000 1.261 325 W CB 1.332 30.942 29.460 0.251 0.000 1.283 325 W HN -0.105 nan 8.180 nan 0.000 0.447 326 S N 2.018 117.591 115.700 -0.211 0.000 2.535 326 S HA 0.128 4.597 4.470 -0.000 0.000 0.214 326 S C 1.204 175.400 174.600 -0.672 0.000 0.980 326 S CA 0.669 58.781 58.200 -0.148 0.000 0.907 326 S CB 0.598 63.756 63.200 -0.070 0.000 0.790 326 S HN 0.625 nan 8.310 nan 0.000 0.510 327 G N 3.201 111.035 108.800 -1.609 0.000 3.530 327 G HA2 0.256 4.216 3.960 -0.000 0.000 0.269 327 G HA3 0.256 4.216 3.960 -0.000 0.000 0.269 327 G C 0.328 174.878 174.900 -0.584 0.000 1.314 327 G CA -0.981 43.364 45.100 -1.257 0.000 1.441 327 G HN 0.609 nan 8.290 nan 0.000 0.595 328 W N -0.381 120.590 121.300 -0.547 0.000 2.184 328 W HA 0.544 5.204 4.660 -0.000 0.000 0.338 328 W C -0.134 176.235 176.519 -0.251 0.000 1.257 328 W CA -1.621 55.559 57.345 -0.275 0.000 1.243 328 W CB 0.613 29.847 29.460 -0.376 0.000 1.122 328 W HN 0.031 nan 8.180 nan 0.000 0.585 329 R N 2.806 123.230 120.500 -0.127 0.000 2.246 329 R HA 0.135 4.475 4.340 -0.000 0.000 0.332 329 R C -0.182 176.134 176.300 0.026 0.000 0.974 329 R CA -0.394 55.521 56.100 -0.308 0.000 0.837 329 R CB 0.422 30.267 30.300 -0.757 0.000 1.145 329 R HN 0.535 nan 8.270 nan 0.000 0.467 330 D N 3.430 123.874 120.400 0.072 0.000 2.433 330 D HA -0.038 4.602 4.640 -0.000 0.000 0.255 330 D C 0.974 177.288 176.300 0.024 0.000 1.226 330 D CA -0.553 53.550 54.000 0.172 0.000 1.015 330 D CB 0.521 41.445 40.800 0.207 0.000 1.091 330 D HN 0.381 nan 8.370 nan 0.000 0.527 331 M N -0.633 118.945 119.600 -0.037 0.000 2.279 331 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 331 M C 1.736 177.902 176.300 -0.224 0.000 1.062 331 M CA 1.643 56.850 55.300 -0.155 0.000 1.099 331 M CB -0.668 31.758 32.600 -0.291 0.000 1.394 331 M HN 0.672 nan 8.290 nan 0.000 0.426 332 E N -0.443 119.651 120.200 -0.178 0.000 2.047 332 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 332 E C 1.941 178.414 176.600 -0.211 0.000 0.987 332 E CA 1.597 57.870 56.400 -0.211 0.000 0.799 332 E CB -0.258 29.357 29.700 -0.143 0.000 0.752 332 E HN 0.724 nan 8.360 nan 0.000 0.449 333 E N -0.579 119.527 120.200 -0.156 0.000 2.072 333 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 333 E C 2.040 178.542 176.600 -0.163 0.000 0.985 333 E CA 1.153 57.462 56.400 -0.152 0.000 0.801 333 E CB -0.385 29.227 29.700 -0.147 0.000 0.750 333 E HN 0.469 nan 8.360 nan 0.000 0.452 334 Y N 0.692 120.866 120.300 -0.209 0.000 2.128 334 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 334 Y C 2.106 177.882 175.900 -0.207 0.000 1.154 334 Y CA 2.050 60.046 58.100 -0.173 0.000 1.149 334 Y CB -0.497 37.868 38.460 -0.158 0.000 0.976 334 Y HN 0.149 nan 8.280 nan 0.000 0.505 335 A N 0.647 123.076 122.820 -0.650 0.000 1.930 335 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 335 A C 2.394 179.703 177.584 -0.459 0.000 1.175 335 A CA 1.687 53.203 52.037 -0.868 0.000 0.627 335 A CB -0.699 17.524 19.000 -1.294 0.000 0.815 335 A HN 0.556 nan 8.150 nan 0.000 0.443 336 R N -1.006 119.296 120.500 -0.330 0.000 2.173 336 R HA -0.004 4.336 4.340 -0.000 0.000 0.208 336 R C 1.115 177.322 176.300 -0.155 0.000 1.035 336 R CA 1.053 57.039 56.100 -0.189 0.000 1.004 336 R CB 0.098 30.306 30.300 -0.154 0.000 0.917 336 R HN 0.443 nan 8.270 nan 0.000 0.462 337 E N -0.574 119.512 120.200 -0.190 0.000 2.372 337 E HA 0.029 4.379 4.350 -0.000 0.000 0.201 337 E C 1.635 178.145 176.600 -0.150 0.000 0.938 337 E CA 0.526 56.841 56.400 -0.142 0.000 0.944 337 E CB 0.954 30.589 29.700 -0.109 0.000 0.937 337 E HN 0.140 nan 8.360 nan 0.000 0.495 338 V N 0.226 119.986 119.914 -0.257 0.000 2.911 338 V HA 0.005 4.125 4.120 -0.000 0.000 0.237 338 V C 1.919 177.868 176.094 -0.241 0.000 1.156 338 V CA 0.216 62.377 62.300 -0.230 0.000 1.180 338 V CB -0.483 31.221 31.823 -0.198 0.000 0.932 338 V HN 0.026 nan 8.190 nan 0.000 0.483 339 F N 2.819 122.406 119.950 -0.604 0.000 2.045 339 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 339 F C -0.217 175.597 175.800 0.023 0.000 1.114 339 F CA 2.655 60.484 58.000 -0.284 0.000 1.207 339 F CB -1.558 37.259 39.000 -0.305 0.000 0.964 339 F HN 0.201 nan 8.300 nan 0.000 0.486 340 P HA -0.199 nan 4.420 nan 0.000 0.218 340 P C 1.914 179.115 177.300 -0.165 0.000 1.148 340 P CA 1.559 64.614 63.100 -0.075 0.000 0.822 340 P CB -0.092 31.533 31.700 -0.124 0.000 0.784 341 I N -0.428 120.065 120.570 -0.127 0.000 2.333 341 I HA -0.121 4.049 4.170 -0.000 0.000 0.246 341 I C 2.052 178.126 176.117 -0.072 0.000 1.106 341 I CA 1.425 62.665 61.300 -0.100 0.000 1.411 341 I CB -1.572 36.385 38.000 -0.072 0.000 1.082 341 I HN 0.104 nan 8.210 nan 0.000 0.420 342 E N 0.626 120.785 120.200 -0.068 0.000 2.110 342 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 342 E C 2.000 178.586 176.600 -0.024 0.000 0.988 342 E CA 0.834 57.220 56.400 -0.023 0.000 0.804 342 E CB 0.013 29.726 29.700 0.022 0.000 0.745 342 E HN 0.451 nan 8.360 nan 0.000 0.458 343 E N 0.997 121.150 120.200 -0.078 0.000 2.031 343 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 343 E C 2.034 178.684 176.600 0.084 0.000 0.994 343 E CA 0.877 57.310 56.400 0.054 0.000 0.800 343 E CB -0.207 29.689 29.700 0.326 0.000 0.752 343 E HN 0.347 nan 8.360 nan 0.000 0.447 344 E N 0.725 120.921 120.200 -0.007 0.000 2.021 344 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 344 E C 2.011 178.610 176.600 -0.002 0.000 1.015 344 E CA 1.373 57.749 56.400 -0.041 0.000 0.824 344 E CB -0.151 29.483 29.700 -0.110 0.000 0.762 344 E HN 0.159 nan 8.360 nan 0.000 0.454 345 A N 1.003 123.819 122.820 -0.006 0.000 2.084 345 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 345 A C 1.917 179.522 177.584 0.035 0.000 1.161 345 A CA 1.482 53.525 52.037 0.010 0.000 0.653 345 A CB -0.559 18.447 19.000 0.009 0.000 0.802 345 A HN 0.297 nan 8.150 nan 0.000 0.457 346 N N -0.744 117.987 118.700 0.051 0.000 2.467 346 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 346 N C 0.921 176.479 175.510 0.080 0.000 1.106 346 N CA 1.161 54.258 53.050 0.079 0.000 0.892 346 N CB 0.179 38.727 38.487 0.100 0.000 0.969 346 N HN 0.633 nan 8.380 nan 0.000 0.454 347 G N 0.221 109.062 108.800 0.069 0.000 2.181 347 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.152 347 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.152 347 G C -0.586 174.370 174.900 0.094 0.000 1.026 347 G CA -0.388 44.753 45.100 0.068 0.000 0.699 347 G HN 0.166 nan 8.290 nan 0.000 0.497 348 L N 0.341 121.635 121.223 0.118 0.000 2.388 348 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 348 L C 0.076 176.999 176.870 0.088 0.000 0.998 348 L CA -0.778 54.183 54.840 0.201 0.000 0.817 348 L CB 1.907 44.235 42.059 0.448 0.000 1.338 348 L HN 0.253 nan 8.230 nan 0.000 0.414 349 D N 0.010 120.467 120.400 0.095 0.000 2.513 349 D HA -0.060 4.580 4.640 -0.000 0.000 0.222 349 D C 1.346 177.620 176.300 -0.043 0.000 1.210 349 D CA -0.265 53.713 54.000 -0.037 0.000 0.825 349 D CB 0.127 40.926 40.800 -0.000 0.000 1.037 349 D HN 0.741 nan 8.370 nan 0.000 0.506 350 W N 2.161 123.495 121.300 0.056 0.000 2.331 350 W HA -0.216 4.444 4.660 -0.000 0.000 0.291 350 W C 1.603 178.175 176.519 0.089 0.000 1.214 350 W CA 0.906 58.298 57.345 0.078 0.000 1.228 350 W CB -0.882 28.657 29.460 0.132 0.000 1.135 350 W HN -0.023 nan 8.180 nan 0.000 0.537 351 M N 1.301 120.380 119.600 -0.868 0.000 2.193 351 M HA 0.092 4.572 4.480 -0.000 0.000 0.265 351 M C 1.458 177.565 176.300 -0.321 0.000 1.071 351 M CA 0.820 55.654 55.300 -0.777 0.000 1.140 351 M CB -1.850 30.075 32.600 -1.125 0.000 1.369 351 M HN -0.068 nan 8.290 nan 0.000 0.423 352 L N 0.000 121.066 121.223 -0.262 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 352 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502