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 3oks_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSHPEQSRHL ATAIPGPRSQ ALIDRKGTAV ARGVGTTMPV YAVRAGGGIV DATA SEQUENCE EDVDGNRLID LGSGIAVTTV GNSAPKVVEA VRSQVGDFTH TCFMVTPYEG DATA SEQUENCE YVAVCEQLNR LTPVRGDKRS ALFNSGSEAV ENAVKIARSH THKPAVVAFD DATA SEQUENCE HAYHGRTNLT MALTAKVMPY KDGFGPFAPE IYRAPLSYPF RDAEFGKELA DATA SEQUENCE TDGELAAKRA ITVIDKQIGA DNLAAVVIEP IQGEGGFIVP ADGFLPTLLD DATA SEQUENCE WCRKNDVVFI ADEVQTGFAR TGAMFACEHE GIDPDLIVTA XGIAGGLPLS DATA SEQUENCE AVTGRAEIMD SPHVSGLGGT YGGNPIACAA ALATIETIES EGLVARAQQI DATA SEQUENCE EKIMKDRLGR LQAEDDRIGD VRGRGAMIAM ELVKAGTTEP DADLTKALCA DATA SEQUENCE GAHAAGVIVL SCGTYGNVVR FLPPLSIGDD LLNEGLDVLE EVLRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.963 176.094 -0.218 0.000 1.182 2 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 2 V CB 0.000 31.730 31.823 -0.156 0.000 1.184 3 S N 5.036 120.643 115.700 -0.155 0.000 2.622 3 S HA 0.599 5.069 4.470 0.000 0.000 0.283 3 S C -0.404 174.173 174.600 -0.038 0.000 1.197 3 S CA -0.423 57.703 58.200 -0.124 0.000 1.146 3 S CB 0.079 63.247 63.200 -0.054 0.000 1.007 3 S HN 0.893 nan 8.310 nan 0.000 0.478 4 H N 3.219 122.284 119.070 -0.008 0.000 2.671 4 H HA 0.279 4.835 4.556 0.000 0.000 0.372 4 H C -1.759 173.566 175.328 -0.006 0.000 1.227 4 H CA -1.494 54.550 56.048 -0.006 0.000 1.426 4 H CB 0.279 30.038 29.762 -0.006 0.000 1.480 4 H HN 0.463 nan 8.280 nan 0.000 0.611 5 P HA -0.047 nan 4.420 nan 0.000 0.271 5 P C -0.477 176.855 177.300 0.053 0.000 1.233 5 P CA -0.193 62.945 63.100 0.063 0.000 0.789 5 P CB 0.664 32.387 31.700 0.039 0.000 0.951 6 E N 1.135 121.350 120.200 0.025 0.000 2.414 6 E HA -0.018 4.332 4.350 0.000 0.000 0.263 6 E C 0.455 177.067 176.600 0.019 0.000 1.000 6 E CA 0.235 56.644 56.400 0.014 0.000 0.914 6 E CB 0.109 29.801 29.700 -0.013 0.000 0.948 6 E HN 0.306 nan 8.360 nan 0.000 0.444 7 Q N 1.421 121.234 119.800 0.021 0.000 3.170 7 Q HA 0.129 4.469 4.340 0.000 0.000 0.346 7 Q C -0.433 175.578 176.000 0.019 0.000 1.333 7 Q CA -0.136 55.680 55.803 0.021 0.000 0.958 7 Q CB -0.388 28.364 28.738 0.023 0.000 1.600 7 Q HN 0.451 nan 8.270 nan 0.000 0.482 8 S N -0.990 114.724 115.700 0.023 0.000 2.533 8 S HA 0.541 5.012 4.470 0.000 0.000 0.271 8 S C -0.575 174.059 174.600 0.056 0.000 1.143 8 S CA -1.118 57.101 58.200 0.033 0.000 0.891 8 S CB 2.434 65.650 63.200 0.026 0.000 1.105 8 S HN 0.412 nan 8.310 nan 0.000 0.468 9 R N 0.920 121.458 120.500 0.062 0.000 2.543 9 R HA 0.417 4.757 4.340 0.000 0.000 0.277 9 R C -1.101 175.284 176.300 0.140 0.000 1.074 9 R CA 0.085 56.232 56.100 0.078 0.000 1.076 9 R CB 0.225 30.556 30.300 0.052 0.000 0.993 9 R HN 0.890 nan 8.270 nan 0.000 0.459 10 H N 3.732 122.809 119.070 0.011 0.000 3.083 10 H HA 0.262 4.818 4.556 0.000 0.000 0.339 10 H C -1.570 173.765 175.328 0.012 0.000 1.020 10 H CA -0.500 55.555 56.048 0.011 0.000 1.360 10 H CB 0.910 30.679 29.762 0.010 0.000 1.811 10 H HN 0.499 nan 8.280 nan 0.000 0.493 11 L N 5.370 126.326 121.223 -0.445 0.000 2.314 11 L HA 0.439 4.779 4.340 0.000 0.000 0.275 11 L C 1.059 177.611 176.870 -0.530 0.000 1.068 11 L CA -0.144 54.490 54.840 -0.343 0.000 0.894 11 L CB 1.124 43.082 42.059 -0.168 0.000 1.275 11 L HN 0.854 nan 8.230 nan 0.000 0.432 12 A N 2.088 124.640 122.820 -0.447 0.000 1.930 12 A HA 0.039 4.359 4.320 0.000 0.000 0.215 12 A C 1.135 178.666 177.584 -0.088 0.000 1.176 12 A CA 1.483 53.395 52.037 -0.208 0.000 0.632 12 A CB -0.050 18.978 19.000 0.048 0.000 0.819 12 A HN 0.620 nan 8.150 nan 0.000 0.445 13 T N -4.780 109.732 114.554 -0.071 0.000 2.831 13 T HA 0.699 5.049 4.350 0.000 0.000 0.287 13 T C 0.036 174.715 174.700 -0.035 0.000 1.070 13 T CA -0.283 61.797 62.100 -0.035 0.000 1.010 13 T CB 1.063 69.926 68.868 -0.008 0.000 1.264 13 T HN 0.914 nan 8.240 nan 0.000 0.532 14 A N 0.707 123.516 122.820 -0.019 0.000 2.448 14 A HA 0.547 4.867 4.320 0.000 0.000 0.239 14 A C 0.169 177.752 177.584 -0.002 0.000 1.080 14 A CA -0.490 51.541 52.037 -0.010 0.000 0.779 14 A CB -0.430 18.567 19.000 -0.004 0.000 1.026 14 A HN 0.738 nan 8.150 nan 0.000 0.499 15 I N 2.869 123.442 120.570 0.005 0.000 2.354 15 I HA 0.289 4.459 4.170 0.000 0.000 0.286 15 I C -1.942 174.189 176.117 0.024 0.000 1.007 15 I CA -1.756 59.554 61.300 0.016 0.000 1.167 15 I CB 0.834 38.846 38.000 0.021 0.000 1.320 15 I HN 0.530 nan 8.210 nan 0.000 0.458 16 P HA 0.327 nan 4.420 nan 0.000 0.277 16 P C 0.110 177.425 177.300 0.025 0.000 1.240 16 P CA -0.120 63.002 63.100 0.036 0.000 0.798 16 P CB 1.459 33.190 31.700 0.051 0.000 0.979 17 G N 1.255 110.071 108.800 0.026 0.000 2.543 17 G HA2 0.343 4.303 3.960 0.000 0.000 0.290 17 G HA3 0.343 4.303 3.960 0.000 0.000 0.290 17 G C -1.813 173.094 174.900 0.013 0.000 1.310 17 G CA -1.174 43.936 45.100 0.016 0.000 1.025 17 G HN 0.237 nan 8.290 nan 0.000 0.502 18 P HA -0.040 nan 4.420 nan 0.000 0.216 18 P C 1.910 179.201 177.300 -0.015 0.000 1.153 18 P CA 1.034 64.132 63.100 -0.004 0.000 0.848 18 P CB 0.166 31.863 31.700 -0.004 0.000 0.787 19 R N -0.714 119.780 120.500 -0.010 0.000 2.075 19 R HA -0.010 4.330 4.340 0.000 0.000 0.232 19 R C 2.444 178.712 176.300 -0.053 0.000 1.126 19 R CA 1.472 57.555 56.100 -0.028 0.000 0.963 19 R CB -0.861 29.433 30.300 -0.010 0.000 0.858 19 R HN 0.151 nan 8.270 nan 0.000 0.435 20 S N 0.802 116.501 115.700 -0.003 0.000 2.368 20 S HA -0.191 4.279 4.470 0.000 0.000 0.225 20 S C 1.839 176.422 174.600 -0.028 0.000 1.030 20 S CA 1.254 59.474 58.200 0.033 0.000 0.999 20 S CB -0.150 63.135 63.200 0.141 0.000 0.844 20 S HN 0.217 nan 8.310 nan 0.000 0.459 21 Q N 1.751 121.542 119.800 -0.015 0.000 2.084 21 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 21 Q C 2.064 178.025 176.000 -0.066 0.000 0.978 21 Q CA 1.779 57.569 55.803 -0.021 0.000 0.844 21 Q CB -0.726 28.008 28.738 -0.007 0.000 0.898 21 Q HN 0.472 nan 8.270 nan 0.000 0.426 22 A N 0.019 122.786 122.820 -0.087 0.000 1.908 22 A HA -0.160 4.160 4.320 0.000 0.000 0.218 22 A C 2.131 179.607 177.584 -0.181 0.000 1.181 22 A CA 1.542 53.515 52.037 -0.106 0.000 0.627 22 A CB -0.803 18.143 19.000 -0.090 0.000 0.818 22 A HN 0.453 nan 8.150 nan 0.000 0.445 23 L N -0.692 120.337 121.223 -0.324 0.000 2.093 23 L HA -0.143 4.197 4.340 0.000 0.000 0.208 23 L C 2.443 179.011 176.870 -0.504 0.000 1.085 23 L CA 1.039 55.506 54.840 -0.621 0.000 0.755 23 L CB -0.440 40.832 42.059 -1.312 0.000 0.904 23 L HN 0.379 nan 8.230 nan 0.000 0.435 24 I N -0.106 120.307 120.570 -0.262 0.000 2.208 24 I HA -0.329 3.841 4.170 0.000 0.000 0.245 24 I C 2.057 178.165 176.117 -0.014 0.000 1.097 24 I CA 1.285 62.591 61.300 0.011 0.000 1.363 24 I CB -0.403 37.643 38.000 0.076 0.000 1.051 24 I HN 0.293 nan 8.210 nan 0.000 0.413 25 D N 0.616 120.986 120.400 -0.050 0.000 2.117 25 D HA -0.135 4.505 4.640 0.000 0.000 0.198 25 D C 2.340 178.620 176.300 -0.034 0.000 0.982 25 D CA 1.136 55.117 54.000 -0.032 0.000 0.828 25 D CB -0.255 40.524 40.800 -0.036 0.000 0.967 25 D HN 0.277 nan 8.370 nan 0.000 0.464 26 R N 0.596 121.056 120.500 -0.067 0.000 2.081 26 R HA -0.085 4.255 4.340 0.000 0.000 0.235 26 R C 2.237 178.526 176.300 -0.019 0.000 1.131 26 R CA 0.936 57.005 56.100 -0.053 0.000 0.960 26 R CB -0.086 30.162 30.300 -0.087 0.000 0.856 26 R HN 0.034 nan 8.270 nan 0.000 0.436 27 K N 0.526 120.923 120.400 -0.005 0.000 2.063 27 K HA -0.123 4.197 4.320 0.000 0.000 0.208 27 K C 1.983 178.610 176.600 0.045 0.000 1.048 27 K CA 1.865 58.187 56.287 0.059 0.000 0.928 27 K CB -0.465 32.127 32.500 0.154 0.000 0.713 27 K HN 0.300 nan 8.250 nan 0.000 0.442 28 G N 0.160 108.980 108.800 0.034 0.000 2.448 28 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 28 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 28 G C 1.370 176.282 174.900 0.020 0.000 1.127 28 G CA 1.516 46.633 45.100 0.028 0.000 0.766 28 G HN 0.559 nan 8.290 nan 0.000 0.552 29 T N -3.556 111.006 114.554 0.013 0.000 3.069 29 T HA 0.617 4.967 4.350 0.000 0.000 0.252 29 T C 1.764 176.471 174.700 0.013 0.000 1.053 29 T CA 0.955 63.062 62.100 0.011 0.000 0.964 29 T CB 0.789 69.660 68.868 0.004 0.000 1.005 29 T HN 0.263 nan 8.240 nan 0.000 0.532 30 A N 0.631 123.462 122.820 0.017 0.000 2.141 30 A HA 0.668 4.988 4.320 0.000 0.000 0.201 30 A C 0.557 178.156 177.584 0.026 0.000 1.344 30 A CA -0.022 52.026 52.037 0.019 0.000 0.971 30 A CB 0.623 19.633 19.000 0.017 0.000 1.035 30 A HN 0.351 nan 8.150 nan 0.000 0.480 31 V N 1.216 121.150 119.914 0.033 0.000 2.483 31 V HA 0.630 4.750 4.120 0.000 0.000 0.295 31 V C 0.696 176.811 176.094 0.035 0.000 1.035 31 V CA -0.817 61.506 62.300 0.037 0.000 0.896 31 V CB 1.086 32.938 31.823 0.049 0.000 0.986 31 V HN 0.497 nan 8.190 nan 0.000 0.447 32 A N 4.337 127.177 122.820 0.034 0.000 2.540 32 A HA 0.161 4.481 4.320 0.000 0.000 0.239 32 A C 1.433 179.041 177.584 0.040 0.000 1.061 32 A CA 0.426 52.484 52.037 0.036 0.000 0.758 32 A CB -0.086 18.935 19.000 0.036 0.000 0.991 32 A HN 1.096 nan 8.150 nan 0.000 0.502 33 R N 2.305 122.829 120.500 0.041 0.000 2.193 33 R HA -0.047 4.293 4.340 0.000 0.000 0.229 33 R C 1.554 177.882 176.300 0.046 0.000 1.110 33 R CA 1.799 57.923 56.100 0.040 0.000 0.988 33 R CB -0.616 29.706 30.300 0.037 0.000 0.871 33 R HN 0.651 nan 8.270 nan 0.000 0.458 34 G N 0.951 109.786 108.800 0.058 0.000 2.498 34 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 34 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 34 G C 0.292 175.228 174.900 0.060 0.000 1.119 34 G CA 0.339 45.483 45.100 0.074 0.000 0.766 34 G HN 0.174 nan 8.290 nan 0.000 0.552 35 V N 1.961 121.902 119.914 0.045 0.000 2.352 35 V HA 0.468 4.588 4.120 0.000 0.000 0.253 35 V C 1.160 177.270 176.094 0.027 0.000 1.083 35 V CA -0.424 61.897 62.300 0.035 0.000 0.993 35 V CB 0.185 32.026 31.823 0.030 0.000 1.111 35 V HN 0.219 nan 8.190 nan 0.000 0.490 36 G N 3.789 112.603 108.800 0.023 0.000 2.507 36 G HA2 0.573 4.533 3.960 0.000 0.000 0.271 36 G HA3 0.573 4.533 3.960 0.000 0.000 0.271 36 G C 0.047 174.941 174.900 -0.010 0.000 1.189 36 G CA -0.091 45.015 45.100 0.010 0.000 0.859 36 G HN 0.713 nan 8.290 nan 0.000 0.542 37 T N -2.002 112.539 114.554 -0.022 0.000 2.861 37 T HA 0.504 4.854 4.350 0.000 0.000 0.287 37 T C 0.857 175.519 174.700 -0.063 0.000 1.003 37 T CA -0.498 61.566 62.100 -0.059 0.000 0.977 37 T CB 1.902 70.722 68.868 -0.081 0.000 0.996 37 T HN 0.236 nan 8.240 nan 0.000 0.448 38 T N 2.288 116.785 114.554 -0.095 0.000 2.814 38 T HA 0.149 4.499 4.350 0.000 0.000 0.254 38 T C 0.922 175.512 174.700 -0.184 0.000 1.037 38 T CA 0.584 62.620 62.100 -0.107 0.000 1.143 38 T CB -0.110 68.682 68.868 -0.126 0.000 0.866 38 T HN 0.493 nan 8.240 nan 0.000 0.431 39 M N 2.406 121.859 119.600 -0.246 0.000 2.233 39 M HA 0.271 4.751 4.480 0.000 0.000 0.355 39 M C -2.056 174.155 176.300 -0.149 0.000 1.191 39 M CA -3.028 52.109 55.300 -0.272 0.000 1.101 39 M CB 0.464 32.895 32.600 -0.281 0.000 1.592 39 M HN -0.061 nan 8.290 nan 0.000 0.461 40 P HA 0.145 nan 4.420 nan 0.000 0.249 40 P C -0.571 176.753 177.300 0.041 0.000 1.593 40 P CA 0.069 63.172 63.100 0.004 0.000 0.896 40 P CB -0.444 31.274 31.700 0.029 0.000 1.581 41 V N -3.328 116.576 119.914 -0.017 0.000 2.962 41 V HA 0.575 4.695 4.120 0.000 0.000 0.313 41 V C -1.337 174.737 176.094 -0.034 0.000 1.099 41 V CA -1.395 60.935 62.300 0.049 0.000 0.971 41 V CB 1.971 33.802 31.823 0.013 0.000 1.028 41 V HN -0.167 nan 8.190 nan 0.000 0.430 42 Y N 2.196 122.485 120.300 -0.019 0.000 2.328 42 Y HA 0.779 5.329 4.550 0.000 0.000 0.337 42 Y C 0.816 176.708 175.900 -0.013 0.000 1.008 42 Y CA 0.132 58.223 58.100 -0.016 0.000 1.129 42 Y CB 1.707 40.161 38.460 -0.011 0.000 1.185 42 Y HN 1.096 nan 8.280 nan 0.000 0.476 43 A N 2.673 125.503 122.820 0.016 0.000 2.388 43 A HA 0.475 4.795 4.320 0.000 0.000 0.257 43 A C 0.824 178.436 177.584 0.046 0.000 1.095 43 A CA 0.042 52.087 52.037 0.013 0.000 0.791 43 A CB 0.279 19.260 19.000 -0.033 0.000 1.029 43 A HN 0.873 nan 8.150 nan 0.000 0.489 44 V N -1.408 118.528 119.914 0.037 0.000 3.219 44 V HA 0.663 4.783 4.120 0.000 0.000 0.240 44 V C 0.840 176.949 176.094 0.025 0.000 1.222 44 V CA 0.992 63.314 62.300 0.037 0.000 1.181 44 V CB -1.218 30.628 31.823 0.039 0.000 0.941 44 V HN 1.472 nan 8.190 nan 0.000 0.471 45 R N -0.363 120.149 120.500 0.021 0.000 2.710 45 R HA 0.961 5.301 4.340 0.000 0.000 0.270 45 R C -0.817 175.488 176.300 0.008 0.000 1.021 45 R CA -0.119 55.994 56.100 0.021 0.000 0.889 45 R CB 1.166 31.486 30.300 0.033 0.000 1.243 45 R HN 1.918 nan 8.270 nan 0.000 0.464 46 A N -0.170 122.649 122.820 -0.002 0.000 2.604 46 A HA 0.996 5.316 4.320 0.000 0.000 0.295 46 A C -0.036 177.478 177.584 -0.117 0.000 1.067 46 A CA -0.331 51.678 52.037 -0.045 0.000 0.683 46 A CB 1.511 20.479 19.000 -0.053 0.000 1.281 46 A HN 2.509 nan 8.150 nan 0.000 0.407 47 G N -0.946 107.722 108.800 -0.220 0.000 2.340 47 G HA2 0.701 4.661 3.960 0.000 0.000 0.298 47 G HA3 0.701 4.661 3.960 0.000 0.000 0.298 47 G C 0.547 175.209 174.900 -0.396 0.000 1.498 47 G CA 1.084 45.830 45.100 -0.591 0.000 0.847 47 G HN 2.625 nan 8.290 nan 0.000 0.594 48 G N 0.100 108.647 108.800 -0.421 0.000 2.602 48 G HA2 0.194 4.154 3.960 0.000 0.000 0.310 48 G HA3 0.194 4.154 3.960 0.000 0.000 0.310 48 G C 1.259 176.102 174.900 -0.095 0.000 1.183 48 G CA 1.529 46.542 45.100 -0.145 0.000 0.979 48 G HN 2.318 nan 8.290 nan 0.000 0.545 49 G N -0.538 108.231 108.800 -0.052 0.000 3.774 49 G HA2 0.542 4.502 3.960 0.000 0.000 0.287 49 G HA3 0.542 4.502 3.960 0.000 0.000 0.287 49 G C 0.048 174.935 174.900 -0.022 0.000 1.030 49 G CA 0.285 45.367 45.100 -0.030 0.000 0.824 49 G HN 0.587 nan 8.290 nan 0.000 0.518 50 I N 1.046 121.593 120.570 -0.037 0.000 2.608 50 I HA 0.420 4.590 4.170 0.000 0.000 0.295 50 I C -0.774 175.325 176.117 -0.030 0.000 1.049 50 I CA -0.990 60.299 61.300 -0.019 0.000 1.063 50 I CB 2.195 40.194 38.000 -0.003 0.000 1.248 50 I HN -0.299 nan 8.210 nan 0.000 0.424 51 V N 4.662 124.566 119.914 -0.017 0.000 2.448 51 V HA 0.359 4.479 4.120 0.000 0.000 0.295 51 V C 0.035 176.129 176.094 0.001 0.000 1.025 51 V CA -0.721 61.568 62.300 -0.019 0.000 0.859 51 V CB 1.942 33.745 31.823 -0.032 0.000 0.988 51 V HN 0.727 nan 8.190 nan 0.000 0.431 52 E N 3.440 123.646 120.200 0.010 0.000 2.191 52 E HA 0.422 4.772 4.350 0.000 0.000 0.278 52 E C -1.020 175.597 176.600 0.029 0.000 0.972 52 E CA -0.662 55.754 56.400 0.027 0.000 0.804 52 E CB 1.364 31.084 29.700 0.032 0.000 1.110 52 E HN 0.890 nan 8.360 nan 0.000 0.394 53 D N 2.042 122.465 120.400 0.039 0.000 2.440 53 D HA 0.020 4.660 4.640 0.000 0.000 0.258 53 D C 1.194 177.529 176.300 0.058 0.000 1.092 53 D CA -0.439 53.590 54.000 0.049 0.000 1.016 53 D CB 0.954 41.782 40.800 0.048 0.000 1.141 53 D HN 0.230 nan 8.370 nan 0.000 0.552 54 V N -2.373 117.584 119.914 0.072 0.000 2.759 54 V HA -0.080 4.040 4.120 0.000 0.000 0.256 54 V C 0.834 176.955 176.094 0.044 0.000 1.080 54 V CA 1.543 63.877 62.300 0.058 0.000 1.101 54 V CB -0.648 31.211 31.823 0.060 0.000 0.698 54 V HN 0.469 nan 8.190 nan 0.000 0.477 55 D N 0.736 121.165 120.400 0.047 0.000 2.339 55 D HA 0.248 4.888 4.640 0.000 0.000 0.217 55 D C 1.799 178.132 176.300 0.055 0.000 1.050 55 D CA 1.007 55.032 54.000 0.041 0.000 0.856 55 D CB 0.762 41.582 40.800 0.034 0.000 0.922 55 D HN 0.732 nan 8.370 nan 0.000 0.518 56 G N 1.450 110.289 108.800 0.065 0.000 2.157 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 56 G C 0.288 175.275 174.900 0.145 0.000 0.979 56 G CA -0.411 44.745 45.100 0.093 0.000 0.650 56 G HN 0.198 nan 8.290 nan 0.000 0.529 57 N N 0.494 119.252 118.700 0.096 0.000 2.508 57 N HA 0.373 5.113 4.740 0.000 0.000 0.264 57 N C 0.364 175.929 175.510 0.092 0.000 1.216 57 N CA 0.319 53.419 53.050 0.084 0.000 0.943 57 N CB 0.442 38.945 38.487 0.025 0.000 1.113 57 N HN 0.404 nan 8.380 nan 0.000 0.447 58 R N 1.685 122.251 120.500 0.110 0.000 2.388 58 R HA 0.408 4.748 4.340 0.000 0.000 0.314 58 R C -0.852 175.483 176.300 0.058 0.000 0.959 58 R CA -0.747 55.402 56.100 0.083 0.000 0.851 58 R CB 0.923 31.282 30.300 0.099 0.000 1.168 58 R HN 0.294 nan 8.270 nan 0.000 0.472 59 L N 3.870 125.112 121.223 0.032 0.000 2.322 59 L HA 0.491 4.831 4.340 0.000 0.000 0.279 59 L C 0.269 177.151 176.870 0.019 0.000 1.036 59 L CA -0.481 54.372 54.840 0.023 0.000 0.807 59 L CB 1.279 43.342 42.059 0.006 0.000 1.226 59 L HN 0.444 nan 8.230 nan 0.000 0.433 60 I N 1.877 122.463 120.570 0.027 0.000 2.471 60 I HA 0.056 4.226 4.170 0.000 0.000 0.286 60 I C -0.047 176.085 176.117 0.025 0.000 1.079 60 I CA -0.007 61.310 61.300 0.027 0.000 1.398 60 I CB 0.608 38.630 38.000 0.038 0.000 1.403 60 I HN 0.559 nan 8.210 nan 0.000 0.530 61 D N 7.814 128.222 120.400 0.015 0.000 2.428 61 D HA 0.245 4.885 4.640 0.000 0.000 0.221 61 D C 0.263 176.582 176.300 0.031 0.000 1.123 61 D CA -0.124 53.881 54.000 0.008 0.000 0.869 61 D CB 0.815 41.606 40.800 -0.014 0.000 1.032 61 D HN 0.417 nan 8.370 nan 0.000 0.506 62 L N 2.584 123.838 121.223 0.050 0.000 2.818 62 L HA 0.361 4.701 4.340 0.000 0.000 0.243 62 L C 1.709 178.613 176.870 0.057 0.000 1.185 62 L CA -0.175 54.721 54.840 0.092 0.000 0.988 62 L CB 0.845 43.007 42.059 0.172 0.000 1.292 62 L HN 0.424 nan 8.230 nan 0.000 0.519 63 G N -0.855 107.957 108.800 0.020 0.000 2.748 63 G HA2 -0.062 3.898 3.960 0.000 0.000 0.204 63 G HA3 -0.062 3.898 3.960 0.000 0.000 0.204 63 G C 1.001 175.908 174.900 0.011 0.000 1.095 63 G CA 0.726 45.828 45.100 0.003 0.000 0.775 63 G HN 0.354 nan 8.290 nan 0.000 0.531 64 S N -0.630 115.072 115.700 0.003 0.000 3.462 64 S HA -0.029 4.441 4.470 0.000 0.000 0.370 64 S C 1.542 176.134 174.600 -0.013 0.000 1.028 64 S CA 1.086 59.282 58.200 -0.006 0.000 1.119 64 S CB -2.176 61.027 63.200 0.004 0.000 0.906 64 S HN 2.272 nan 8.310 nan 0.000 0.471 65 G N 0.882 109.668 108.800 -0.024 0.000 2.273 65 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 65 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 65 G C 0.391 175.281 174.900 -0.016 0.000 1.047 65 G CA -0.060 45.023 45.100 -0.029 0.000 0.869 65 G HN 2.032 nan 8.290 nan 0.000 0.502 66 I N -3.546 117.020 120.570 -0.006 0.000 6.793 66 I HA -0.184 3.986 4.170 0.000 0.000 0.126 66 I C 1.400 177.535 176.117 0.030 0.000 1.828 66 I CA 0.520 61.828 61.300 0.014 0.000 2.046 66 I CB -1.941 36.059 38.000 0.000 0.000 3.541 66 I HN 2.245 nan 8.210 nan 0.000 0.172 67 A N 0.807 123.649 122.820 0.037 0.000 2.905 67 A HA -0.180 4.140 4.320 0.000 0.000 0.260 67 A C 0.982 178.577 177.584 0.019 0.000 1.398 67 A CA 1.235 53.294 52.037 0.036 0.000 0.840 67 A CB -1.781 17.246 19.000 0.045 0.000 1.059 67 A HN 0.750 nan 8.150 nan 0.000 0.647 68 V N -0.359 119.557 119.914 0.004 0.000 2.581 68 V HA 0.005 4.125 4.120 0.000 0.000 0.240 68 V C 1.952 178.030 176.094 -0.028 0.000 1.054 68 V CA 2.050 64.343 62.300 -0.013 0.000 1.076 68 V CB 0.039 31.852 31.823 -0.017 0.000 0.748 68 V HN 1.162 nan 8.190 nan 0.000 0.474 69 T N -1.790 112.748 114.554 -0.027 0.000 3.607 69 T HA 0.058 4.408 4.350 0.000 0.000 0.225 69 T C 1.159 175.842 174.700 -0.029 0.000 0.904 69 T CA 0.388 62.466 62.100 -0.036 0.000 0.962 69 T CB -0.095 68.747 68.868 -0.044 0.000 1.221 69 T HN 0.321 nan 8.240 nan 0.000 0.641 70 T N 1.764 116.305 114.554 -0.021 0.000 2.699 70 T HA -0.144 4.206 4.350 0.000 0.000 0.268 70 T C 2.147 176.838 174.700 -0.015 0.000 1.036 70 T CA 1.802 63.895 62.100 -0.011 0.000 1.147 70 T CB -0.410 68.457 68.868 -0.001 0.000 0.862 70 T HN 0.684 nan 8.240 nan 0.000 0.446 71 V N -1.058 118.842 119.914 -0.023 0.000 3.510 71 V HA 0.518 4.638 4.120 0.000 0.000 0.270 71 V C 0.947 177.027 176.094 -0.022 0.000 1.201 71 V CA 0.170 62.459 62.300 -0.017 0.000 1.166 71 V CB -1.497 30.315 31.823 -0.018 0.000 0.825 71 V HN 0.674 nan 8.190 nan 0.000 0.484 72 G N 0.202 108.978 108.800 -0.040 0.000 2.650 72 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 72 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 72 G C -0.691 174.157 174.900 -0.085 0.000 1.205 72 G CA -0.326 44.729 45.100 -0.076 0.000 0.781 72 G HN 0.458 nan 8.290 nan 0.000 0.648 73 N N 0.295 118.919 118.700 -0.127 0.000 2.492 73 N HA 0.323 5.063 4.740 0.000 0.000 0.262 73 N C 1.117 176.577 175.510 -0.084 0.000 1.202 73 N CA 1.156 54.145 53.050 -0.103 0.000 0.926 73 N CB 0.566 38.986 38.487 -0.112 0.000 1.078 73 N HN 1.236 nan 8.380 nan 0.000 0.454 74 S N -0.213 115.486 115.700 -0.000 0.000 3.628 74 S HA -0.205 4.265 4.470 0.000 0.000 0.373 74 S C 0.061 174.781 174.600 0.199 0.000 0.968 74 S CA 0.501 58.755 58.200 0.088 0.000 1.215 74 S CB -1.349 61.934 63.200 0.138 0.000 0.912 74 S HN 0.807 nan 8.310 nan 0.000 0.495 75 A N 1.219 124.097 122.820 0.098 0.000 2.511 75 A HA 0.430 4.750 4.320 0.000 0.000 0.242 75 A C -0.312 177.323 177.584 0.085 0.000 1.069 75 A CA -0.859 51.243 52.037 0.108 0.000 0.763 75 A CB 0.074 19.096 19.000 0.037 0.000 1.001 75 A HN 0.304 nan 8.150 nan 0.000 0.498 76 P HA -0.201 nan 4.420 nan 0.000 0.216 76 P C 1.112 178.413 177.300 0.001 0.000 1.157 76 P CA 1.771 64.875 63.100 0.008 0.000 0.880 76 P CB 0.093 31.785 31.700 -0.013 0.000 0.791 77 K N -0.813 119.590 120.400 0.005 0.000 2.097 77 K HA -0.047 4.273 4.320 0.000 0.000 0.205 77 K C 1.992 178.586 176.600 -0.009 0.000 1.050 77 K CA 1.004 57.289 56.287 -0.004 0.000 0.938 77 K CB -0.722 31.777 32.500 -0.002 0.000 0.718 77 K HN 0.006 nan 8.250 nan 0.000 0.442 78 V N 1.072 120.981 119.914 -0.007 0.000 2.295 78 V HA -0.229 3.891 4.120 0.000 0.000 0.246 78 V C 2.278 178.362 176.094 -0.017 0.000 1.049 78 V CA 1.477 63.767 62.300 -0.017 0.000 1.024 78 V CB -0.344 31.468 31.823 -0.018 0.000 0.648 78 V HN 0.068 nan 8.190 nan 0.000 0.447 79 V N 0.115 120.025 119.914 -0.006 0.000 2.287 79 V HA -0.345 3.775 4.120 0.000 0.000 0.248 79 V C 2.488 178.571 176.094 -0.020 0.000 1.053 79 V CA 2.540 64.834 62.300 -0.009 0.000 1.027 79 V CB -0.644 31.179 31.823 -0.000 0.000 0.646 79 V HN 0.710 nan 8.190 nan 0.000 0.447 80 E N 0.173 120.361 120.200 -0.019 0.000 2.058 80 E HA -0.245 4.105 4.350 0.000 0.000 0.194 80 E C 2.220 178.804 176.600 -0.028 0.000 0.997 80 E CA 1.499 57.886 56.400 -0.022 0.000 0.801 80 E CB -0.238 29.451 29.700 -0.019 0.000 0.746 80 E HN 0.560 nan 8.360 nan 0.000 0.450 81 A N 0.565 123.367 122.820 -0.029 0.000 1.902 81 A HA -0.125 4.195 4.320 0.000 0.000 0.217 81 A C 2.424 179.976 177.584 -0.054 0.000 1.181 81 A CA 1.457 53.471 52.037 -0.038 0.000 0.623 81 A CB -0.680 18.298 19.000 -0.035 0.000 0.818 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N 0.015 119.899 119.914 -0.051 0.000 2.295 82 V HA -0.273 3.847 4.120 0.000 0.000 0.246 82 V C 2.641 178.699 176.094 -0.060 0.000 1.049 82 V CA 2.297 64.561 62.300 -0.061 0.000 1.024 82 V CB -0.808 30.985 31.823 -0.050 0.000 0.648 82 V HN 0.528 nan 8.190 nan 0.000 0.447 83 R N -0.281 120.192 120.500 -0.045 0.000 2.120 83 R HA -0.116 4.224 4.340 0.000 0.000 0.234 83 R C 2.574 178.848 176.300 -0.044 0.000 1.123 83 R CA 1.589 57.665 56.100 -0.039 0.000 0.975 83 R CB -0.399 29.884 30.300 -0.028 0.000 0.866 83 R HN 0.452 nan 8.270 nan 0.000 0.446 84 S N 0.701 116.373 115.700 -0.047 0.000 2.345 84 S HA -0.180 4.290 4.470 0.000 0.000 0.220 84 S C 1.853 176.408 174.600 -0.076 0.000 1.031 84 S CA 1.233 59.404 58.200 -0.048 0.000 0.996 84 S CB -0.171 63.005 63.200 -0.040 0.000 0.882 84 S HN 0.224 nan 8.310 nan 0.000 0.445 85 Q N 1.311 121.044 119.800 -0.111 0.000 2.084 85 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 85 Q C 2.001 177.877 176.000 -0.207 0.000 0.978 85 Q CA 1.530 57.216 55.803 -0.196 0.000 0.844 85 Q CB -0.830 27.768 28.738 -0.233 0.000 0.898 85 Q HN 0.310 nan 8.270 nan 0.000 0.426 86 V N -0.069 119.765 119.914 -0.133 0.000 2.490 86 V HA -0.094 4.026 4.120 0.000 0.000 0.250 86 V C 1.858 177.917 176.094 -0.060 0.000 1.061 86 V CA 2.105 64.345 62.300 -0.100 0.000 1.064 86 V CB -0.758 31.026 31.823 -0.065 0.000 0.670 86 V HN 0.570 nan 8.190 nan 0.000 0.461 87 G N -1.139 107.633 108.800 -0.047 0.000 2.484 87 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 87 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 87 G C 1.184 176.089 174.900 0.008 0.000 1.130 87 G CA 0.848 45.940 45.100 -0.014 0.000 0.784 87 G HN 0.561 nan 8.290 nan 0.000 0.543 88 D N -0.282 120.109 120.400 -0.014 0.000 2.202 88 D HA 0.166 4.806 4.640 0.000 0.000 0.214 88 D C 0.450 176.887 176.300 0.229 0.000 0.967 88 D CA 0.688 54.732 54.000 0.074 0.000 0.871 88 D CB 0.181 41.005 40.800 0.039 0.000 1.020 88 D HN 0.421 nan 8.370 nan 0.000 0.474 89 F N -2.434 117.496 119.950 -0.034 0.000 2.690 89 F HA 0.324 4.851 4.527 0.000 0.000 0.311 89 F C 0.730 176.502 175.800 -0.046 0.000 1.111 89 F CA -0.818 57.159 58.000 -0.039 0.000 1.003 89 F CB 0.579 39.544 39.000 -0.059 0.000 1.283 89 F HN -0.248 nan 8.300 nan 0.000 0.442 90 T N -2.154 112.486 114.554 0.143 0.000 3.031 90 T HA 0.246 4.596 4.350 0.000 0.000 0.254 90 T C -0.050 174.761 174.700 0.186 0.000 1.060 90 T CA 1.534 63.678 62.100 0.074 0.000 1.135 90 T CB -0.417 68.505 68.868 0.090 0.000 0.896 90 T HN 1.101 nan 8.240 nan 0.000 0.472 91 H N -0.309 118.875 119.070 0.189 0.000 3.153 91 H HA 0.397 4.953 4.556 0.000 0.000 0.323 91 H C 0.113 175.557 175.328 0.194 0.000 1.096 91 H CA 0.092 56.257 56.048 0.194 0.000 1.385 91 H CB 1.156 31.034 29.762 0.194 0.000 2.027 91 H HN 0.026 nan 8.280 nan 0.000 0.499 92 T N 1.003 115.360 114.554 -0.327 0.000 3.003 92 T HA 0.160 4.510 4.350 0.000 0.000 0.261 92 T C 0.365 174.832 174.700 -0.389 0.000 1.003 92 T CA 0.335 62.258 62.100 -0.295 0.000 0.917 92 T CB -0.667 68.076 68.868 -0.207 0.000 1.084 92 T HN 1.034 nan 8.240 nan 0.000 0.522 93 C N 1.574 120.453 119.300 -0.703 0.000 1.695 93 C HA -0.197 4.263 4.460 0.000 0.000 0.241 93 C C 1.045 176.087 174.990 0.086 0.000 0.721 93 C CA -0.539 58.390 59.018 -0.147 0.000 3.186 93 C CB -2.633 25.119 27.740 0.019 0.000 1.807 93 C HN 0.705 nan 8.230 nan 0.000 0.272 94 F N 4.471 124.464 119.950 0.072 0.000 2.192 94 F HA -0.127 4.400 4.527 0.000 0.000 0.301 94 F C 1.963 177.621 175.800 -0.237 0.000 1.079 94 F CA 2.519 60.378 58.000 -0.236 0.000 1.303 94 F CB -0.078 38.559 39.000 -0.605 0.000 1.024 94 F HN 0.731 nan 8.300 nan 0.000 0.494 95 M N -1.139 118.432 119.600 -0.049 0.000 2.476 95 M HA -0.111 4.370 4.480 0.000 0.000 0.262 95 M C 1.572 177.789 176.300 -0.139 0.000 1.079 95 M CA 0.562 55.805 55.300 -0.095 0.000 1.104 95 M CB -0.240 32.375 32.600 0.024 0.000 1.409 95 M HN 0.071 nan 8.290 nan 0.000 0.467 96 V N -0.994 118.842 119.914 -0.129 0.000 2.543 96 V HA 0.017 4.137 4.120 0.000 0.000 0.232 96 V C 0.748 176.730 176.094 -0.186 0.000 1.087 96 V CA 0.998 63.227 62.300 -0.118 0.000 1.113 96 V CB 0.137 31.924 31.823 -0.061 0.000 0.779 96 V HN 0.211 nan 8.190 nan 0.000 0.495 97 T N 3.422 117.865 114.554 -0.185 0.000 2.821 97 T HA 0.418 4.768 4.350 0.000 0.000 0.307 97 T C -2.622 171.923 174.700 -0.259 0.000 1.034 97 T CA -0.987 60.987 62.100 -0.210 0.000 0.953 97 T CB 1.636 70.407 68.868 -0.161 0.000 0.968 97 T HN 0.249 nan 8.240 nan 0.000 0.462 98 P HA 0.326 nan 4.420 nan 0.000 0.274 98 P C -1.311 175.850 177.300 -0.232 0.000 1.256 98 P CA -0.410 62.147 63.100 -0.904 0.000 0.795 98 P CB 0.484 31.420 31.700 -1.273 0.000 1.038 99 Y N -4.171 116.209 120.300 0.134 0.000 2.581 99 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 99 Y C 1.456 177.555 175.900 0.331 0.000 1.108 99 Y CA -1.101 57.147 58.100 0.247 0.000 1.033 99 Y CB 0.531 39.245 38.460 0.423 0.000 1.318 99 Y HN 0.392 nan 8.280 nan 0.000 0.459 100 E N 1.486 121.916 120.200 0.382 0.000 2.153 100 E HA -0.111 4.239 4.350 0.000 0.000 0.194 100 E C 1.984 178.749 176.600 0.274 0.000 0.988 100 E CA 1.763 58.321 56.400 0.264 0.000 0.811 100 E CB -0.380 29.439 29.700 0.198 0.000 0.746 100 E HN 1.069 nan 8.360 nan 0.000 0.466 101 G N -0.037 108.990 108.800 0.379 0.000 2.442 101 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 101 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 101 G C 1.327 176.364 174.900 0.227 0.000 1.141 101 G CA 1.010 46.280 45.100 0.283 0.000 0.763 101 G HN 0.378 nan 8.290 nan 0.000 0.554 102 Y N 1.215 121.579 120.300 0.106 0.000 2.114 102 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 102 Y C 2.912 178.678 175.900 -0.224 0.000 1.143 102 Y CA 1.488 59.463 58.100 -0.210 0.000 1.135 102 Y CB -0.449 37.553 38.460 -0.763 0.000 0.980 102 Y HN 0.039 nan 8.280 nan 0.000 0.499 103 V N 0.429 120.449 119.914 0.176 0.000 2.287 103 V HA -0.363 3.757 4.120 0.000 0.000 0.248 103 V C 2.668 178.800 176.094 0.064 0.000 1.053 103 V CA 1.947 64.323 62.300 0.127 0.000 1.027 103 V CB -1.696 30.216 31.823 0.148 0.000 0.646 103 V HN 0.552 nan 8.190 nan 0.000 0.447 104 A N -0.353 122.510 122.820 0.073 0.000 1.902 104 A HA -0.157 4.163 4.320 0.000 0.000 0.217 104 A C 2.402 179.996 177.584 0.017 0.000 1.181 104 A CA 2.061 54.128 52.037 0.050 0.000 0.623 104 A CB -0.689 18.350 19.000 0.065 0.000 0.818 104 A HN 0.336 nan 8.150 nan 0.000 0.443 105 V N -0.811 119.092 119.914 -0.018 0.000 2.343 105 V HA -0.324 3.796 4.120 0.000 0.000 0.247 105 V C 2.666 178.723 176.094 -0.062 0.000 1.051 105 V CA 2.063 64.332 62.300 -0.053 0.000 1.036 105 V CB -1.054 30.694 31.823 -0.124 0.000 0.654 105 V HN 0.720 nan 8.190 nan 0.000 0.451 106 C N -0.180 119.057 119.300 -0.105 0.000 2.413 106 C HA -0.165 4.295 4.460 0.000 0.000 0.276 106 C C 2.666 177.644 174.990 -0.020 0.000 1.248 106 C CA 1.076 60.046 59.018 -0.079 0.000 1.742 106 C CB -1.029 26.668 27.740 -0.071 0.000 2.017 106 C HN 0.628 nan 8.230 nan 0.000 0.481 107 E N -0.017 120.185 120.200 0.002 0.000 2.077 107 E HA -0.214 4.136 4.350 0.000 0.000 0.193 107 E C 2.413 179.027 176.600 0.023 0.000 0.989 107 E CA 0.970 57.379 56.400 0.016 0.000 0.800 107 E CB -0.146 29.570 29.700 0.026 0.000 0.746 107 E HN 0.604 nan 8.360 nan 0.000 0.452 108 Q N 0.354 120.174 119.800 0.033 0.000 2.079 108 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 108 Q C 2.418 178.462 176.000 0.075 0.000 0.974 108 Q CA 0.945 56.783 55.803 0.058 0.000 0.840 108 Q CB -0.246 28.537 28.738 0.075 0.000 0.898 108 Q HN 0.359 nan 8.270 nan 0.000 0.430 109 L N 1.120 122.384 121.223 0.068 0.000 2.012 109 L HA -0.226 4.114 4.340 0.000 0.000 0.210 109 L C 1.998 178.866 176.870 -0.004 0.000 1.073 109 L CA 1.034 55.909 54.840 0.059 0.000 0.748 109 L CB -0.526 41.555 42.059 0.036 0.000 0.891 109 L HN 0.210 nan 8.230 nan 0.000 0.431 110 N N -0.049 118.646 118.700 -0.008 0.000 2.149 110 N HA -0.221 4.519 4.740 0.000 0.000 0.188 110 N C 1.865 177.368 175.510 -0.012 0.000 1.019 110 N CA 1.220 54.257 53.050 -0.021 0.000 0.857 110 N CB -0.349 38.131 38.487 -0.012 0.000 0.997 110 N HN 0.322 nan 8.380 nan 0.000 0.426 111 R N 0.602 121.108 120.500 0.010 0.000 2.073 111 R HA 0.072 4.412 4.340 0.000 0.000 0.229 111 R C 1.822 178.138 176.300 0.026 0.000 1.120 111 R CA 0.826 56.937 56.100 0.018 0.000 0.967 111 R CB -0.070 30.247 30.300 0.029 0.000 0.862 111 R HN 0.159 nan 8.270 nan 0.000 0.436 112 L N 0.601 121.854 121.223 0.050 0.000 2.375 112 L HA 0.087 4.427 4.340 0.000 0.000 0.215 112 L C 0.856 177.799 176.870 0.122 0.000 1.108 112 L CA 0.289 55.192 54.840 0.105 0.000 0.830 112 L CB 0.049 42.207 42.059 0.165 0.000 0.959 112 L HN 0.244 nan 8.230 nan 0.000 0.457 113 T N -2.742 111.777 114.554 -0.058 0.000 2.868 113 T HA 0.151 4.501 4.350 0.000 0.000 0.292 113 T C -1.621 172.984 174.700 -0.159 0.000 1.028 113 T CA -1.488 60.420 62.100 -0.321 0.000 1.059 113 T CB 0.847 69.466 68.868 -0.416 0.000 0.991 113 T HN -0.070 nan 8.240 nan 0.000 0.531 114 P HA 0.123 nan 4.420 nan 0.000 0.245 114 P C 0.287 177.541 177.300 -0.076 0.000 1.206 114 P CA -0.154 62.903 63.100 -0.072 0.000 0.781 114 P CB -0.127 31.553 31.700 -0.034 0.000 0.994 115 V N 1.746 121.597 119.914 -0.105 0.000 2.788 115 V HA -0.043 4.077 4.120 0.000 0.000 0.307 115 V C 1.207 177.266 176.094 -0.058 0.000 1.069 115 V CA 0.505 62.760 62.300 -0.075 0.000 1.173 115 V CB -0.254 31.520 31.823 -0.082 0.000 0.925 115 V HN 0.108 nan 8.190 nan 0.000 0.492 116 R N 2.090 122.561 120.500 -0.047 0.000 2.668 116 R HA 0.684 5.024 4.340 0.000 0.000 0.279 116 R C 0.604 176.884 176.300 -0.034 0.000 0.976 116 R CA 0.292 56.369 56.100 -0.038 0.000 0.978 116 R CB 1.707 31.985 30.300 -0.036 0.000 1.133 116 R HN 1.131 nan 8.270 nan 0.000 0.484 117 G N 1.536 110.320 108.800 -0.027 0.000 2.568 117 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 117 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 117 G C -1.058 173.829 174.900 -0.021 0.000 1.321 117 G CA -0.247 44.840 45.100 -0.022 0.000 0.893 117 G HN 0.619 nan 8.290 nan 0.000 0.569 118 D N 1.192 121.580 120.400 -0.019 0.000 2.348 118 D HA 0.558 5.198 4.640 0.000 0.000 0.253 118 D C 0.362 176.649 176.300 -0.022 0.000 1.161 118 D CA 0.436 54.426 54.000 -0.016 0.000 0.876 118 D CB 0.457 41.250 40.800 -0.011 0.000 1.160 118 D HN 0.532 nan 8.370 nan 0.000 0.459 119 K N 2.862 123.249 120.400 -0.021 0.000 2.395 119 K HA 0.607 4.927 4.320 0.000 0.000 0.247 119 K C -0.335 176.253 176.600 -0.020 0.000 0.973 119 K CA -1.010 55.260 56.287 -0.028 0.000 0.828 119 K CB 2.009 34.488 32.500 -0.035 0.000 1.272 119 K HN 0.241 nan 8.250 nan 0.000 0.439 120 R N 0.384 120.871 120.500 -0.022 0.000 2.808 120 R HA 0.570 4.910 4.340 0.000 0.000 0.272 120 R C -0.903 175.387 176.300 -0.016 0.000 0.995 120 R CA -0.856 55.237 56.100 -0.012 0.000 0.917 120 R CB 2.106 32.404 30.300 -0.003 0.000 1.217 120 R HN 0.649 nan 8.270 nan 0.000 0.471 121 S N -0.361 115.329 115.700 -0.016 0.000 2.667 121 S HA 0.916 5.386 4.470 0.000 0.000 0.292 121 S C -1.235 173.343 174.600 -0.036 0.000 1.126 121 S CA -0.700 57.481 58.200 -0.031 0.000 0.881 121 S CB 2.385 65.547 63.200 -0.063 0.000 1.132 121 S HN 0.713 nan 8.310 nan 0.000 0.492 122 A N 1.173 123.946 122.820 -0.078 0.000 2.549 122 A HA 0.789 5.109 4.320 0.000 0.000 0.297 122 A C -1.812 175.439 177.584 -0.554 0.000 1.061 122 A CA -0.622 51.292 52.037 -0.205 0.000 0.690 122 A CB 0.886 19.878 19.000 -0.013 0.000 1.287 122 A HN 0.655 nan 8.150 nan 0.000 0.402 123 L N 1.466 122.139 121.223 -0.917 0.000 2.346 123 L HA 0.793 5.133 4.340 0.000 0.000 0.274 123 L C -0.905 175.248 176.870 -1.194 0.000 1.007 123 L CA -0.377 53.913 54.840 -0.915 0.000 0.818 123 L CB 1.518 43.019 42.059 -0.931 0.000 1.284 123 L HN 0.783 nan 8.230 nan 0.000 0.424 124 F N -0.316 119.630 119.950 -0.007 0.000 2.953 124 F HA 0.489 5.016 4.527 0.000 0.000 0.360 124 F C 1.037 176.869 175.800 0.054 0.000 1.249 124 F CA -0.834 57.199 58.000 0.055 0.000 1.063 124 F CB 0.513 39.542 39.000 0.049 0.000 1.500 124 F HN 0.299 nan 8.300 nan 0.000 0.517 125 N N -0.401 118.467 118.700 0.279 0.000 2.511 125 N HA 0.060 4.800 4.740 0.000 0.000 0.190 125 N C 0.112 175.696 175.510 0.123 0.000 1.037 125 N CA 0.769 53.916 53.050 0.162 0.000 0.895 125 N CB -0.004 38.584 38.487 0.169 0.000 1.149 125 N HN 0.480 nan 8.380 nan 0.000 0.437 126 S N -0.769 115.008 115.700 0.129 0.000 2.718 126 S HA 0.583 5.053 4.470 0.000 0.000 0.300 126 S C 1.262 175.914 174.600 0.088 0.000 1.117 126 S CA -0.383 57.870 58.200 0.089 0.000 1.002 126 S CB 1.771 65.013 63.200 0.071 0.000 1.092 126 S HN 0.204 nan 8.310 nan 0.000 0.542 127 G N 1.054 109.898 108.800 0.074 0.000 2.422 127 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 127 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 127 G C 1.605 176.525 174.900 0.034 0.000 1.146 127 G CA 1.077 46.219 45.100 0.070 0.000 0.769 127 G HN 1.029 nan 8.290 nan 0.000 0.547 128 S N 0.694 116.405 115.700 0.018 0.000 2.368 128 S HA -0.095 4.375 4.470 0.000 0.000 0.225 128 S C 1.974 176.544 174.600 -0.050 0.000 1.030 128 S CA 1.634 59.819 58.200 -0.024 0.000 0.999 128 S CB -0.420 62.767 63.200 -0.021 0.000 0.844 128 S HN 0.559 nan 8.310 nan 0.000 0.459 129 E N 1.728 121.908 120.200 -0.034 0.000 2.110 129 E HA -0.075 4.275 4.350 0.000 0.000 0.193 129 E C 2.427 178.876 176.600 -0.253 0.000 0.988 129 E CA 1.082 57.417 56.400 -0.108 0.000 0.804 129 E CB -0.415 29.278 29.700 -0.010 0.000 0.745 129 E HN 0.734 nan 8.360 nan 0.000 0.458 130 A N 0.833 123.590 122.820 -0.105 0.000 1.898 130 A HA -0.115 4.205 4.320 0.000 0.000 0.216 130 A C 2.492 180.004 177.584 -0.121 0.000 1.181 130 A CA 0.957 52.943 52.037 -0.086 0.000 0.620 130 A CB -0.550 18.527 19.000 0.130 0.000 0.819 130 A HN 0.103 nan 8.150 nan 0.000 0.442 131 V N 0.517 120.382 119.914 -0.082 0.000 2.287 131 V HA -0.268 3.852 4.120 0.000 0.000 0.248 131 V C 2.508 178.517 176.094 -0.142 0.000 1.053 131 V CA 2.188 64.429 62.300 -0.098 0.000 1.027 131 V CB -0.830 30.945 31.823 -0.080 0.000 0.646 131 V HN 0.554 nan 8.190 nan 0.000 0.447 132 E N 0.280 120.383 120.200 -0.161 0.000 2.097 132 E HA -0.232 4.118 4.350 0.000 0.000 0.196 132 E C 2.127 178.605 176.600 -0.204 0.000 1.000 132 E CA 1.388 57.690 56.400 -0.164 0.000 0.804 132 E CB -0.418 29.186 29.700 -0.160 0.000 0.740 132 E HN 0.640 nan 8.360 nan 0.000 0.454 133 N N 0.540 119.043 118.700 -0.327 0.000 2.188 133 N HA -0.112 4.629 4.740 0.000 0.000 0.184 133 N C 1.860 177.270 175.510 -0.166 0.000 1.018 133 N CA 1.079 53.922 53.050 -0.345 0.000 0.858 133 N CB -0.084 37.937 38.487 -0.777 0.000 0.989 133 N HN 0.093 nan 8.380 nan 0.000 0.426 134 A N 0.992 123.735 122.820 -0.129 0.000 1.902 134 A HA -0.078 4.242 4.320 0.000 0.000 0.217 134 A C 2.543 180.081 177.584 -0.075 0.000 1.181 134 A CA 1.147 53.140 52.037 -0.074 0.000 0.623 134 A CB -0.705 18.255 19.000 -0.067 0.000 0.818 134 A HN 0.093 nan 8.150 nan 0.000 0.443 135 V N 0.115 119.973 119.914 -0.094 0.000 2.295 135 V HA -0.281 3.839 4.120 0.000 0.000 0.246 135 V C 2.446 178.505 176.094 -0.059 0.000 1.049 135 V CA 2.388 64.642 62.300 -0.076 0.000 1.024 135 V CB -0.697 31.075 31.823 -0.086 0.000 0.648 135 V HN 0.562 nan 8.190 nan 0.000 0.447 136 K N -0.175 120.182 120.400 -0.071 0.000 2.063 136 K HA -0.166 4.154 4.320 0.000 0.000 0.208 136 K C 2.019 178.591 176.600 -0.046 0.000 1.048 136 K CA 1.765 58.018 56.287 -0.057 0.000 0.928 136 K CB -0.364 32.092 32.500 -0.073 0.000 0.713 136 K HN 0.386 nan 8.250 nan 0.000 0.442 137 I N 0.904 121.447 120.570 -0.045 0.000 2.179 137 I HA -0.295 3.875 4.170 0.000 0.000 0.242 137 I C 2.526 178.638 176.117 -0.008 0.000 1.088 137 I CA 1.210 62.493 61.300 -0.028 0.000 1.357 137 I CB -0.376 37.610 38.000 -0.023 0.000 1.051 137 I HN 0.173 nan 8.210 nan 0.000 0.409 138 A N 0.748 123.561 122.820 -0.011 0.000 1.902 138 A HA -0.222 4.098 4.320 0.000 0.000 0.217 138 A C 2.386 179.979 177.584 0.014 0.000 1.181 138 A CA 1.641 53.689 52.037 0.018 0.000 0.623 138 A CB -0.593 18.409 19.000 0.004 0.000 0.818 138 A HN 0.312 nan 8.150 nan 0.000 0.443 139 R N -0.818 119.672 120.500 -0.016 0.000 2.073 139 R HA -0.095 4.245 4.340 0.000 0.000 0.234 139 R C 2.684 178.924 176.300 -0.100 0.000 1.134 139 R CA 1.443 57.523 56.100 -0.035 0.000 0.952 139 R CB -0.460 29.829 30.300 -0.018 0.000 0.850 139 R HN 0.553 nan 8.270 nan 0.000 0.433 140 S N 0.053 115.699 115.700 -0.090 0.000 2.359 140 S HA -0.251 4.219 4.470 0.000 0.000 0.224 140 S C 1.941 176.354 174.600 -0.312 0.000 1.035 140 S CA 1.809 59.917 58.200 -0.153 0.000 1.018 140 S CB -0.243 62.917 63.200 -0.066 0.000 0.876 140 S HN 0.497 nan 8.310 nan 0.000 0.448 141 H N 0.465 119.392 119.070 -0.237 0.000 2.363 141 H HA 0.002 4.558 4.556 0.000 0.000 0.301 141 H C 2.285 177.482 175.328 -0.219 0.000 1.074 141 H CA 2.394 58.325 56.048 -0.195 0.000 1.354 141 H CB -0.515 29.195 29.762 -0.086 0.000 1.397 141 H HN 0.573 nan 8.280 nan 0.000 0.516 142 T N -3.087 111.318 114.554 -0.247 0.000 3.051 142 T HA -0.034 4.316 4.350 0.000 0.000 0.255 142 T C 0.433 175.105 174.700 -0.046 0.000 1.085 142 T CA 0.529 62.534 62.100 -0.159 0.000 1.109 142 T CB -0.163 68.696 68.868 -0.016 0.000 0.921 142 T HN 0.655 nan 8.240 nan 0.000 0.488 143 H N 1.101 120.147 119.070 -0.039 0.000 2.861 143 H HA -0.101 4.455 4.556 0.000 0.000 0.289 143 H C -0.372 174.951 175.328 -0.008 0.000 1.176 143 H CA 0.957 56.993 56.048 -0.019 0.000 1.146 143 H CB -1.862 27.881 29.762 -0.031 0.000 1.330 143 H HN 0.552 nan 8.280 nan 0.000 0.379 144 K N 0.553 120.987 120.400 0.056 0.000 2.259 144 K HA 0.255 4.575 4.320 0.000 0.000 0.249 144 K C -1.677 174.947 176.600 0.041 0.000 0.942 144 K CA -1.608 54.708 56.287 0.048 0.000 0.816 144 K CB 2.305 34.827 32.500 0.036 0.000 1.155 144 K HN -0.095 nan 8.250 nan 0.000 0.428 145 P HA 0.031 nan 4.420 nan 0.000 0.226 145 P C -0.118 177.223 177.300 0.068 0.000 1.160 145 P CA 0.387 63.520 63.100 0.055 0.000 0.837 145 P CB 0.441 32.179 31.700 0.064 0.000 0.860 146 A N 0.511 123.382 122.820 0.084 0.000 2.322 146 A HA 0.513 4.833 4.320 0.000 0.000 0.269 146 A C -0.210 177.432 177.584 0.096 0.000 1.094 146 A CA -0.186 51.934 52.037 0.138 0.000 0.807 146 A CB 0.516 19.592 19.000 0.127 0.000 1.047 146 A HN -0.037 nan 8.150 nan 0.000 0.487 147 V N 1.577 121.563 119.914 0.120 0.000 2.709 147 V HA 0.537 4.657 4.120 0.000 0.000 0.308 147 V C -0.504 175.629 176.094 0.064 0.000 1.062 147 V CA -0.645 61.685 62.300 0.049 0.000 0.901 147 V CB 1.607 33.426 31.823 -0.008 0.000 1.003 147 V HN 0.847 nan 8.190 nan 0.000 0.425 148 V N 4.064 123.974 119.914 -0.007 0.000 2.459 148 V HA 0.961 5.081 4.120 0.000 0.000 0.295 148 V C 0.136 176.132 176.094 -0.162 0.000 1.029 148 V CA 0.193 62.444 62.300 -0.081 0.000 0.874 148 V CB 1.344 33.073 31.823 -0.156 0.000 0.985 148 V HN 1.218 nan 8.190 nan 0.000 0.438 149 A N 5.717 128.423 122.820 -0.189 0.000 2.389 149 A HA 0.954 5.274 4.320 0.000 0.000 0.293 149 A C -1.229 176.190 177.584 -0.275 0.000 1.186 149 A CA -0.692 51.287 52.037 -0.097 0.000 0.828 149 A CB 1.351 20.363 19.000 0.020 0.000 1.369 149 A HN 0.764 nan 8.150 nan 0.000 0.446 150 F N -0.248 119.771 119.950 0.114 0.000 2.523 150 F HA 0.376 4.903 4.527 0.000 0.000 0.329 150 F C 0.563 176.409 175.800 0.076 0.000 1.061 150 F CA -0.298 57.772 58.000 0.118 0.000 0.967 150 F CB 1.127 40.235 39.000 0.181 0.000 1.218 150 F HN 0.597 nan 8.300 nan 0.000 0.480 151 D N 1.073 121.601 120.400 0.212 0.000 2.506 151 D HA -0.054 4.586 4.640 0.000 0.000 0.234 151 D C 0.646 176.980 176.300 0.056 0.000 1.143 151 D CA 1.246 55.251 54.000 0.007 0.000 0.871 151 D CB 0.139 40.923 40.800 -0.027 0.000 1.190 151 D HN 0.632 nan 8.370 nan 0.000 0.459 152 H N -1.041 118.095 119.070 0.111 0.000 3.395 152 H HA -0.201 4.355 4.556 0.000 0.000 0.222 152 H C 0.191 175.551 175.328 0.054 0.000 1.099 152 H CA 0.946 57.034 56.048 0.066 0.000 1.182 152 H CB -1.971 27.812 29.762 0.036 0.000 1.188 152 H HN 0.444 nan 8.280 nan 0.000 0.317 153 A N 0.422 123.324 122.820 0.136 0.000 2.407 153 A HA 0.456 4.777 4.320 0.000 0.000 0.248 153 A C -0.364 177.172 177.584 -0.080 0.000 1.082 153 A CA -0.066 51.987 52.037 0.027 0.000 0.785 153 A CB 0.478 19.574 19.000 0.159 0.000 1.020 153 A HN 0.339 nan 8.150 nan 0.000 0.489 154 Y N 1.388 121.420 120.300 -0.448 0.000 2.346 154 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 154 Y C 0.199 175.696 175.900 -0.671 0.000 0.985 154 Y CA -0.533 57.290 58.100 -0.462 0.000 1.112 154 Y CB 1.372 39.610 38.460 -0.370 0.000 1.170 154 Y HN 0.800 nan 8.280 nan 0.000 0.447 155 H N 3.500 122.042 119.070 -0.880 0.000 3.360 155 H HA 0.477 5.033 4.556 0.000 0.000 0.262 155 H C 0.628 175.574 175.328 -0.636 0.000 1.149 155 H CA 0.476 56.183 56.048 -0.568 0.000 1.181 155 H CB 1.451 31.038 29.762 -0.292 0.000 1.564 155 H HN 0.850 nan 8.280 nan 0.000 0.565 156 G N 0.640 108.850 108.800 -0.983 0.000 2.357 156 G HA2 -0.015 3.945 3.960 0.000 0.000 0.289 156 G HA3 -0.015 3.945 3.960 0.000 0.000 0.289 156 G C -0.456 174.296 174.900 -0.246 0.000 1.302 156 G CA -0.898 43.932 45.100 -0.451 0.000 0.936 156 G HN 0.108 nan 8.290 nan 0.000 0.513 157 R N -0.216 120.257 120.500 -0.046 0.000 2.543 157 R HA 0.264 4.604 4.340 0.000 0.000 0.323 157 R C 1.147 177.453 176.300 0.010 0.000 1.002 157 R CA 0.559 56.678 56.100 0.031 0.000 1.106 157 R CB 0.828 31.178 30.300 0.084 0.000 1.280 157 R HN 0.789 nan 8.270 nan 0.000 0.549 158 T N -2.252 112.300 114.554 -0.004 0.000 2.816 158 T HA 0.057 4.407 4.350 0.000 0.000 0.282 158 T C 1.182 175.915 174.700 0.056 0.000 0.993 158 T CA -0.673 61.432 62.100 0.008 0.000 0.994 158 T CB 1.301 70.164 68.868 -0.008 0.000 1.025 158 T HN -0.069 nan 8.240 nan 0.000 0.529 159 N N -0.114 118.633 118.700 0.079 0.000 2.036 159 N HA -0.141 4.599 4.740 0.000 0.000 0.195 159 N C 1.831 177.447 175.510 0.177 0.000 1.037 159 N CA 1.808 54.963 53.050 0.174 0.000 0.855 159 N CB -0.434 38.118 38.487 0.109 0.000 1.033 159 N HN 0.698 nan 8.380 nan 0.000 0.423 160 L N 0.785 122.050 121.223 0.070 0.000 2.109 160 L HA -0.101 4.239 4.340 0.000 0.000 0.207 160 L C 2.465 179.320 176.870 -0.024 0.000 1.086 160 L CA 1.830 56.685 54.840 0.025 0.000 0.760 160 L CB -0.629 41.424 42.059 -0.010 0.000 0.910 160 L HN 0.330 nan 8.230 nan 0.000 0.437 161 T N -3.364 111.165 114.554 -0.042 0.000 2.951 161 T HA -0.141 4.209 4.350 0.000 0.000 0.268 161 T C 1.830 176.455 174.700 -0.124 0.000 1.073 161 T CA 1.132 63.176 62.100 -0.093 0.000 1.134 161 T CB -0.340 68.460 68.868 -0.113 0.000 0.884 161 T HN 0.284 nan 8.240 nan 0.000 0.479 162 M N 1.356 120.914 119.600 -0.070 0.000 2.086 162 M HA 0.011 4.491 4.480 0.000 0.000 0.261 162 M C 2.991 179.117 176.300 -0.290 0.000 1.067 162 M CA 1.836 57.072 55.300 -0.106 0.000 1.116 162 M CB -0.651 31.997 32.600 0.080 0.000 1.348 162 M HN 0.481 nan 8.290 nan 0.000 0.407 163 A N 0.534 123.211 122.820 -0.238 0.000 1.917 163 A HA -0.173 4.147 4.320 0.000 0.000 0.219 163 A C 2.063 179.540 177.584 -0.179 0.000 1.182 163 A CA 1.597 53.478 52.037 -0.261 0.000 0.633 163 A CB -1.022 17.944 19.000 -0.057 0.000 0.819 163 A HN 0.485 nan 8.150 nan 0.000 0.448 164 L N -0.449 120.704 121.223 -0.116 0.000 2.201 164 L HA -0.048 4.292 4.340 0.000 0.000 0.212 164 L C 0.769 177.664 176.870 0.042 0.000 1.105 164 L CA 0.443 55.253 54.840 -0.052 0.000 0.775 164 L CB -0.637 41.362 42.059 -0.100 0.000 0.913 164 L HN 0.201 nan 8.230 nan 0.000 0.440 165 T N -0.280 114.240 114.554 -0.058 0.000 2.919 165 T HA 0.245 4.595 4.350 0.000 0.000 0.302 165 T C 1.055 175.731 174.700 -0.041 0.000 1.031 165 T CA 0.254 62.304 62.100 -0.083 0.000 1.127 165 T CB 1.963 70.712 68.868 -0.198 0.000 0.952 165 T HN 0.238 nan 8.240 nan 0.000 0.540 166 A N 3.474 126.300 122.820 0.010 0.000 1.878 166 A HA 0.135 4.455 4.320 0.000 0.000 0.213 166 A C 1.188 178.782 177.584 0.016 0.000 1.192 166 A CA 0.748 52.781 52.037 -0.007 0.000 0.619 166 A CB -0.073 18.913 19.000 -0.022 0.000 0.837 166 A HN 0.673 nan 8.150 nan 0.000 0.446 167 K N 0.416 120.883 120.400 0.111 0.000 2.276 167 K HA 0.389 4.709 4.320 0.000 0.000 0.283 167 K C 0.506 177.194 176.600 0.147 0.000 1.044 167 K CA -0.269 56.091 56.287 0.122 0.000 0.944 167 K CB 1.248 33.855 32.500 0.179 0.000 1.012 167 K HN 0.014 nan 8.250 nan 0.000 0.472 168 V N 3.711 123.650 119.914 0.041 0.000 2.488 168 V HA -0.098 4.022 4.120 0.000 0.000 0.246 168 V C 1.201 177.282 176.094 -0.021 0.000 1.046 168 V CA 1.820 64.134 62.300 0.023 0.000 1.053 168 V CB -0.156 31.665 31.823 -0.002 0.000 0.679 168 V HN 0.872 nan 8.190 nan 0.000 0.458 169 M N 1.311 120.863 119.600 -0.081 0.000 2.080 169 M HA 0.534 5.014 4.480 0.000 0.000 0.350 169 M C -1.686 174.417 176.300 -0.329 0.000 1.173 169 M CA -1.576 53.635 55.300 -0.148 0.000 1.052 169 M CB 0.118 32.657 32.600 -0.102 0.000 1.577 169 M HN 0.156 nan 8.290 nan 0.000 0.455 170 P HA 0.142 nan 4.420 nan 0.000 0.275 170 P C 0.157 177.434 177.300 -0.038 0.000 1.310 170 P CA 0.502 63.467 63.100 -0.226 0.000 0.904 170 P CB 0.014 31.604 31.700 -0.182 0.000 1.381 171 Y N 1.694 122.102 120.300 0.180 0.000 2.293 171 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 171 Y C 2.136 178.257 175.900 0.369 0.000 1.137 171 Y CA 1.158 59.414 58.100 0.261 0.000 1.202 171 Y CB -0.558 38.047 38.460 0.242 0.000 0.990 171 Y HN 0.007 nan 8.280 nan 0.000 0.537 172 K N -1.044 119.586 120.400 0.384 0.000 2.450 172 K HA 0.066 4.386 4.320 0.000 0.000 0.206 172 K C -0.211 176.500 176.600 0.185 0.000 1.148 172 K CA 0.018 56.545 56.287 0.399 0.000 1.014 172 K CB 0.465 33.001 32.500 0.061 0.000 0.966 172 K HN -0.052 nan 8.250 nan 0.000 0.566 173 D N 1.316 121.618 120.400 -0.163 0.000 2.412 173 D HA 0.069 4.709 4.640 0.000 0.000 0.257 173 D C 0.971 176.849 176.300 -0.703 0.000 1.217 173 D CA 1.472 55.285 54.000 -0.312 0.000 0.897 173 D CB 0.367 41.022 40.800 -0.240 0.000 1.132 173 D HN 0.421 nan 8.370 nan 0.000 0.493 174 G N 3.279 111.868 108.800 -0.352 0.000 2.148 174 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 174 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 174 G C 0.594 175.369 174.900 -0.208 0.000 0.981 174 G CA 0.271 45.188 45.100 -0.304 0.000 0.670 174 G HN 0.462 nan 8.290 nan 0.000 0.528 175 F N 1.331 121.319 119.950 0.063 0.000 2.695 175 F HA 0.458 4.985 4.527 0.000 0.000 0.303 175 F C 1.855 177.444 175.800 -0.351 0.000 1.091 175 F CA -0.584 57.408 58.000 -0.012 0.000 1.300 175 F CB -0.012 39.085 39.000 0.162 0.000 1.071 175 F HN 0.318 nan 8.300 nan 0.000 0.578 176 G N 0.719 109.187 108.800 -0.554 0.000 2.525 176 G HA2 0.461 4.421 3.960 0.000 0.000 0.287 176 G HA3 0.461 4.421 3.960 0.000 0.000 0.287 176 G C -2.037 172.584 174.900 -0.465 0.000 1.350 176 G CA -0.832 43.586 45.100 -1.137 0.000 1.039 176 G HN -0.062 nan 8.290 nan 0.000 0.513 177 P HA 0.415 nan 4.420 nan 0.000 0.276 177 P C -1.280 175.729 177.300 -0.486 0.000 1.244 177 P CA -0.267 62.583 63.100 -0.417 0.000 0.801 177 P CB 0.911 32.513 31.700 -0.163 0.000 1.006 178 F N -0.194 119.759 119.950 0.006 0.000 2.440 178 F HA 0.501 5.028 4.527 0.000 0.000 0.328 178 F C 1.096 176.885 175.800 -0.020 0.000 1.070 178 F CA -0.923 57.078 58.000 0.000 0.000 1.011 178 F CB 0.440 39.439 39.000 -0.001 0.000 1.226 178 F HN 0.340 nan 8.300 nan 0.000 0.491 179 A N 2.987 125.919 122.820 0.188 0.000 2.587 179 A HA 0.283 4.603 4.320 0.000 0.000 0.235 179 A C -2.196 175.413 177.584 0.043 0.000 1.044 179 A CA -0.750 51.336 52.037 0.081 0.000 0.754 179 A CB -1.067 17.969 19.000 0.061 0.000 0.968 179 A HN 0.431 nan 8.150 nan 0.000 0.509 180 P HA 0.322 nan 4.420 nan 0.000 0.278 180 P C -0.415 176.869 177.300 -0.027 0.000 1.258 180 P CA -0.151 62.941 63.100 -0.013 0.000 0.811 180 P CB 0.557 32.258 31.700 0.003 0.000 1.063 181 E N -1.227 118.929 120.200 -0.073 0.000 2.513 181 E HA -0.129 4.221 4.350 0.000 0.000 0.257 181 E C -0.351 176.246 176.600 -0.005 0.000 1.098 181 E CA 0.805 57.212 56.400 0.012 0.000 0.752 181 E CB -1.702 28.081 29.700 0.138 0.000 1.324 181 E HN 0.352 nan 8.360 nan 0.000 0.403 182 I N 0.897 121.336 120.570 -0.218 0.000 2.354 182 I HA 0.348 4.518 4.170 0.000 0.000 0.292 182 I C 0.515 176.417 176.117 -0.357 0.000 0.989 182 I CA -0.585 60.626 61.300 -0.149 0.000 1.188 182 I CB 0.547 38.480 38.000 -0.112 0.000 1.342 182 I HN -0.085 nan 8.210 nan 0.000 0.457 183 Y N 4.375 124.629 120.300 -0.076 0.000 2.602 183 Y HA 0.654 5.204 4.550 0.000 0.000 0.342 183 Y C 0.224 176.040 175.900 -0.140 0.000 1.029 183 Y CA -1.045 57.000 58.100 -0.091 0.000 1.080 183 Y CB 1.899 40.307 38.460 -0.087 0.000 1.284 183 Y HN 0.427 nan 8.280 nan 0.000 0.485 184 R N 1.195 121.706 120.500 0.018 0.000 2.562 184 R HA 0.868 5.208 4.340 0.000 0.000 0.298 184 R C -1.652 174.570 176.300 -0.131 0.000 0.961 184 R CA -0.490 55.558 56.100 -0.086 0.000 0.881 184 R CB 1.317 31.583 30.300 -0.056 0.000 1.159 184 R HN 0.786 nan 8.270 nan 0.000 0.450 185 A N 5.301 127.952 122.820 -0.283 0.000 2.413 185 A HA 0.752 5.072 4.320 0.000 0.000 0.307 185 A C -2.634 174.946 177.584 -0.007 0.000 1.087 185 A CA -2.007 49.879 52.037 -0.252 0.000 0.750 185 A CB 1.389 20.075 19.000 -0.524 0.000 1.296 185 A HN 0.658 nan 8.150 nan 0.000 0.423 186 P HA 0.350 nan 4.420 nan 0.000 0.271 186 P C -0.860 176.740 177.300 0.500 0.000 1.218 186 P CA -0.037 63.219 63.100 0.260 0.000 0.780 186 P CB 0.872 32.675 31.700 0.171 0.000 0.901 187 L N 1.795 123.251 121.223 0.389 0.000 2.334 187 L HA 0.483 4.823 4.340 0.000 0.000 0.273 187 L C 0.149 176.955 176.870 -0.107 0.000 1.013 187 L CA -0.599 54.380 54.840 0.231 0.000 0.816 187 L CB 1.991 44.238 42.059 0.313 0.000 1.278 187 L HN 0.294 nan 8.230 nan 0.000 0.431 188 S N 3.141 118.408 115.700 -0.722 0.000 2.481 188 S HA 0.270 4.740 4.470 0.000 0.000 0.276 188 S C -1.046 173.475 174.600 -0.131 0.000 1.247 188 S CA -0.047 57.843 58.200 -0.515 0.000 1.053 188 S CB -0.150 62.514 63.200 -0.892 0.000 0.925 188 S HN 0.510 nan 8.310 nan 0.000 0.491 189 Y N 7.813 128.049 120.300 -0.107 0.000 2.563 189 Y HA 0.420 4.970 4.550 0.000 0.000 0.351 189 Y C -2.650 173.260 175.900 0.017 0.000 1.087 189 Y CA -2.595 55.485 58.100 -0.034 0.000 1.272 189 Y CB 1.049 39.497 38.460 -0.021 0.000 1.095 189 Y HN 0.448 nan 8.280 nan 0.000 0.620 190 P HA -0.226 nan 4.420 nan 0.000 0.216 190 P C 1.727 179.113 177.300 0.144 0.000 1.153 190 P CA 1.558 64.749 63.100 0.153 0.000 0.858 190 P CB -0.009 31.774 31.700 0.138 0.000 0.789 191 F N 0.665 120.662 119.950 0.080 0.000 2.095 191 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 191 F C 2.049 177.731 175.800 -0.197 0.000 1.104 191 F CA 1.676 59.664 58.000 -0.020 0.000 1.232 191 F CB -0.427 38.623 39.000 0.084 0.000 0.987 191 F HN -0.229 nan 8.300 nan 0.000 0.475 192 R N -0.294 119.833 120.500 -0.622 0.000 2.210 192 R HA -0.035 4.305 4.340 0.000 0.000 0.203 192 R C 1.562 177.616 176.300 -0.410 0.000 1.010 192 R CA 0.874 56.520 56.100 -0.757 0.000 1.008 192 R CB -0.275 29.426 30.300 -0.998 0.000 0.923 192 R HN 0.271 nan 8.270 nan 0.000 0.469 193 D N 1.068 121.346 120.400 -0.202 0.000 2.269 193 D HA -0.058 4.582 4.640 0.000 0.000 0.208 193 D C 1.673 177.942 176.300 -0.052 0.000 0.963 193 D CA 0.870 54.869 54.000 -0.002 0.000 0.864 193 D CB 0.013 40.850 40.800 0.063 0.000 0.936 193 D HN 0.170 nan 8.370 nan 0.000 0.505 194 A N 1.087 123.819 122.820 -0.148 0.000 2.019 194 A HA -0.167 4.153 4.320 0.000 0.000 0.219 194 A C 2.274 179.741 177.584 -0.194 0.000 1.164 194 A CA 2.160 54.122 52.037 -0.125 0.000 0.644 194 A CB -0.834 18.098 19.000 -0.114 0.000 0.805 194 A HN 0.312 nan 8.150 nan 0.000 0.449 195 E N -1.110 118.861 120.200 -0.381 0.000 2.209 195 E HA -0.152 4.198 4.350 0.000 0.000 0.196 195 E C 1.328 177.646 176.600 -0.470 0.000 0.993 195 E CA 1.505 57.594 56.400 -0.519 0.000 0.819 195 E CB -0.856 28.356 29.700 -0.815 0.000 0.745 195 E HN 0.724 nan 8.360 nan 0.000 0.477 196 F N -0.494 119.408 119.950 -0.079 0.000 2.693 196 F HA 0.511 5.038 4.527 -0.000 0.000 0.303 196 F C 1.137 176.916 175.800 -0.034 0.000 1.097 196 F CA 0.385 58.355 58.000 -0.051 0.000 1.330 196 F CB 1.136 40.110 39.000 -0.044 0.000 1.067 196 F HN 0.327 nan 8.300 nan 0.000 0.565 197 G N 0.338 109.189 108.800 0.086 0.000 2.163 197 G HA2 -0.020 3.940 3.960 0.000 0.000 0.191 197 G HA3 -0.020 3.940 3.960 0.000 0.000 0.191 197 G C 0.248 175.167 174.900 0.031 0.000 1.517 197 G CA -0.938 44.196 45.100 0.057 0.000 1.024 197 G HN 0.104 nan 8.290 nan 0.000 0.664 198 K N 0.666 121.073 120.400 0.011 0.000 2.097 198 K HA -0.076 4.244 4.320 0.000 0.000 0.205 198 K C 1.979 178.593 176.600 0.024 0.000 1.050 198 K CA 1.781 58.073 56.287 0.009 0.000 0.938 198 K CB 0.236 32.738 32.500 0.003 0.000 0.718 198 K HN 0.505 nan 8.250 nan 0.000 0.442 199 E N 1.073 121.290 120.200 0.027 0.000 2.051 199 E HA -0.133 4.217 4.350 0.000 0.000 0.189 199 E C 1.793 178.417 176.600 0.039 0.000 0.979 199 E CA 0.455 56.874 56.400 0.032 0.000 0.803 199 E CB -0.245 29.473 29.700 0.029 0.000 0.761 199 E HN 0.041 nan 8.360 nan 0.000 0.451 200 L N 0.875 122.124 121.223 0.044 0.000 2.079 200 L HA -0.139 4.201 4.340 0.000 0.000 0.210 200 L C 2.042 178.944 176.870 0.053 0.000 1.081 200 L CA 2.042 56.913 54.840 0.051 0.000 0.752 200 L CB -0.818 41.276 42.059 0.058 0.000 0.896 200 L HN 0.138 nan 8.230 nan 0.000 0.433 201 A N -1.557 121.293 122.820 0.050 0.000 2.019 201 A HA -0.186 4.135 4.320 0.000 0.000 0.219 201 A C 2.136 179.748 177.584 0.046 0.000 1.164 201 A CA 2.006 54.071 52.037 0.046 0.000 0.644 201 A CB -1.086 17.934 19.000 0.033 0.000 0.805 201 A HN 0.618 nan 8.150 nan 0.000 0.449 202 T N -3.560 111.022 114.554 0.048 0.000 3.069 202 T HA 0.132 4.482 4.350 0.000 0.000 0.252 202 T C 0.167 174.900 174.700 0.056 0.000 1.053 202 T CA 0.286 62.417 62.100 0.052 0.000 0.964 202 T CB -0.008 68.890 68.868 0.051 0.000 1.005 202 T HN 0.192 nan 8.240 nan 0.000 0.532 203 D N 1.577 122.012 120.400 0.058 0.000 2.494 203 D HA 0.359 4.999 4.640 0.000 0.000 0.217 203 D C 1.467 177.823 176.300 0.094 0.000 1.153 203 D CA -0.261 53.780 54.000 0.069 0.000 0.954 203 D CB 0.615 41.453 40.800 0.063 0.000 1.034 203 D HN 0.308 nan 8.370 nan 0.000 0.518 204 G N 2.803 111.671 108.800 0.113 0.000 2.422 204 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 204 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 204 G C 1.291 176.338 174.900 0.245 0.000 1.140 204 G CA 0.335 45.549 45.100 0.190 0.000 0.775 204 G HN 0.475 nan 8.290 nan 0.000 0.545 205 E N -0.382 119.911 120.200 0.155 0.000 2.058 205 E HA -0.119 4.231 4.350 0.000 0.000 0.194 205 E C 2.382 179.059 176.600 0.127 0.000 0.997 205 E CA 0.753 57.228 56.400 0.125 0.000 0.801 205 E CB -0.185 29.564 29.700 0.082 0.000 0.746 205 E HN 0.309 nan 8.360 nan 0.000 0.450 206 L N 0.808 122.100 121.223 0.114 0.000 2.093 206 L HA -0.057 4.283 4.340 0.000 0.000 0.208 206 L C 2.199 179.149 176.870 0.134 0.000 1.085 206 L CA 1.587 56.487 54.840 0.099 0.000 0.755 206 L CB -0.747 41.356 42.059 0.075 0.000 0.904 206 L HN 0.017 nan 8.230 nan 0.000 0.435 207 A N -0.678 122.251 122.820 0.182 0.000 1.908 207 A HA -0.166 4.154 4.320 0.000 0.000 0.218 207 A C 2.456 180.299 177.584 0.432 0.000 1.181 207 A CA 1.851 54.033 52.037 0.242 0.000 0.627 207 A CB -1.008 18.070 19.000 0.129 0.000 0.818 207 A HN 0.483 nan 8.150 nan 0.000 0.445 208 A N -0.323 122.777 122.820 0.467 0.000 1.902 208 A HA -0.153 4.167 4.320 0.000 0.000 0.217 208 A C 2.099 179.725 177.584 0.070 0.000 1.181 208 A CA 1.805 53.953 52.037 0.185 0.000 0.623 208 A CB -0.419 18.562 19.000 -0.031 0.000 0.818 208 A HN 0.550 nan 8.150 nan 0.000 0.443 209 K N -0.613 119.832 120.400 0.074 0.000 2.097 209 K HA -0.110 4.210 4.320 0.000 0.000 0.206 209 K C 2.305 178.909 176.600 0.007 0.000 1.049 209 K CA 1.355 57.653 56.287 0.017 0.000 0.933 209 K CB -0.166 32.356 32.500 0.036 0.000 0.717 209 K HN 0.395 nan 8.250 nan 0.000 0.442 210 R N 0.236 120.772 120.500 0.060 0.000 2.075 210 R HA -0.070 4.270 4.340 0.000 0.000 0.232 210 R C 2.393 178.717 176.300 0.040 0.000 1.126 210 R CA 1.234 57.363 56.100 0.048 0.000 0.963 210 R CB -0.327 30.017 30.300 0.073 0.000 0.858 210 R HN 0.172 nan 8.270 nan 0.000 0.435 211 A N 1.183 124.069 122.820 0.110 0.000 1.933 211 A HA -0.135 4.185 4.320 0.000 0.000 0.218 211 A C 2.123 179.640 177.584 -0.112 0.000 1.175 211 A CA 1.194 53.287 52.037 0.093 0.000 0.628 211 A CB -0.437 18.760 19.000 0.327 0.000 0.814 211 A HN 0.185 nan 8.150 nan 0.000 0.444 212 I N -0.496 119.942 120.570 -0.219 0.000 2.315 212 I HA -0.198 3.972 4.170 0.000 0.000 0.248 212 I C 2.489 178.386 176.117 -0.367 0.000 1.117 212 I CA 1.587 62.571 61.300 -0.527 0.000 1.404 212 I CB -0.439 37.179 38.000 -0.636 0.000 1.071 212 I HN 0.244 nan 8.210 nan 0.000 0.419 213 T N 0.345 114.789 114.554 -0.183 0.000 2.746 213 T HA -0.135 4.215 4.350 0.000 0.000 0.267 213 T C 2.023 176.661 174.700 -0.103 0.000 1.039 213 T CA 1.257 63.292 62.100 -0.108 0.000 1.142 213 T CB -0.269 68.567 68.868 -0.054 0.000 0.866 213 T HN 0.106 nan 8.240 nan 0.000 0.444 214 V N 1.292 121.144 119.914 -0.103 0.000 2.295 214 V HA -0.136 3.984 4.120 0.000 0.000 0.246 214 V C 2.365 178.377 176.094 -0.137 0.000 1.049 214 V CA 1.480 63.724 62.300 -0.093 0.000 1.024 214 V CB -0.567 31.214 31.823 -0.069 0.000 0.648 214 V HN 0.485 nan 8.190 nan 0.000 0.447 215 I N 0.315 120.759 120.570 -0.210 0.000 2.202 215 I HA -0.231 3.939 4.170 0.000 0.000 0.242 215 I C 2.383 178.398 176.117 -0.168 0.000 1.091 215 I CA 2.061 63.213 61.300 -0.246 0.000 1.368 215 I CB -0.470 37.293 38.000 -0.395 0.000 1.058 215 I HN 0.398 nan 8.210 nan 0.000 0.410 216 D N 1.164 121.472 120.400 -0.154 0.000 2.092 216 D HA -0.213 4.427 4.640 0.000 0.000 0.193 216 D C 2.157 178.445 176.300 -0.021 0.000 0.994 216 D CA 1.612 55.609 54.000 -0.004 0.000 0.828 216 D CB 0.115 40.934 40.800 0.031 0.000 0.963 216 D HN -0.011 nan 8.370 nan 0.000 0.450 217 K N -0.236 120.137 120.400 -0.046 0.000 2.103 217 K HA -0.024 4.296 4.320 0.000 0.000 0.204 217 K C 2.239 178.807 176.600 -0.053 0.000 1.052 217 K CA 0.973 57.239 56.287 -0.035 0.000 0.945 217 K CB -0.181 32.301 32.500 -0.030 0.000 0.722 217 K HN 0.443 nan 8.250 nan 0.000 0.443 218 Q N -0.634 119.113 119.800 -0.088 0.000 2.384 218 Q HA 0.217 4.557 4.340 0.000 0.000 0.207 218 Q C 1.574 177.425 176.000 -0.248 0.000 0.904 218 Q CA 0.295 56.034 55.803 -0.107 0.000 0.933 218 Q CB 0.594 29.293 28.738 -0.065 0.000 1.077 218 Q HN 0.236 nan 8.270 nan 0.000 0.522 219 I N -1.855 118.545 120.570 -0.283 0.000 3.746 219 I HA 0.287 4.457 4.170 0.000 0.000 0.262 219 I C 0.546 176.565 176.117 -0.164 0.000 1.153 219 I CA 0.260 61.325 61.300 -0.393 0.000 1.395 219 I CB 0.872 38.563 38.000 -0.514 0.000 1.589 219 I HN 0.056 nan 8.210 nan 0.000 0.441 220 G N 1.405 110.168 108.800 -0.062 0.000 3.019 220 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 220 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 220 G C 0.505 175.453 174.900 0.080 0.000 1.056 220 G CA -0.230 44.888 45.100 0.029 0.000 0.774 220 G HN 0.485 nan 8.290 nan 0.000 0.583 221 A N 1.503 124.424 122.820 0.168 0.000 1.948 221 A HA -0.035 4.285 4.320 0.000 0.000 0.220 221 A C 1.972 179.570 177.584 0.024 0.000 1.177 221 A CA 2.456 54.562 52.037 0.115 0.000 0.636 221 A CB -0.238 18.737 19.000 -0.041 0.000 0.815 221 A HN 0.756 nan 8.150 nan 0.000 0.449 222 D N -0.027 120.380 120.400 0.013 0.000 2.378 222 D HA -0.042 4.598 4.640 0.000 0.000 0.227 222 D C 0.738 177.043 176.300 0.008 0.000 1.012 222 D CA 0.536 54.536 54.000 0.000 0.000 0.905 222 D CB -0.154 40.644 40.800 -0.003 0.000 0.895 222 D HN 0.482 nan 8.370 nan 0.000 0.532 223 N N 0.006 118.712 118.700 0.011 0.000 2.184 223 N HA 0.046 4.786 4.740 0.000 0.000 0.206 223 N C -0.057 175.463 175.510 0.016 0.000 1.151 223 N CA -0.190 52.866 53.050 0.009 0.000 0.878 223 N CB 1.391 39.871 38.487 -0.010 0.000 1.014 223 N HN 0.124 nan 8.380 nan 0.000 0.512 224 L N 0.950 122.189 121.223 0.027 0.000 2.287 224 L HA 0.548 4.888 4.340 0.000 0.000 0.287 224 L C 0.959 177.859 176.870 0.050 0.000 1.022 224 L CA -0.311 54.556 54.840 0.044 0.000 0.814 224 L CB 1.349 43.459 42.059 0.086 0.000 1.217 224 L HN -0.049 nan 8.230 nan 0.000 0.420 225 A N 4.354 127.201 122.820 0.046 0.000 1.935 225 A HA 0.706 5.026 4.320 0.000 0.000 0.214 225 A C 0.811 178.426 177.584 0.051 0.000 1.178 225 A CA 0.978 53.040 52.037 0.041 0.000 0.640 225 A CB -0.200 18.816 19.000 0.026 0.000 0.825 225 A HN 0.983 nan 8.150 nan 0.000 0.447 226 A N -1.899 120.952 122.820 0.051 0.000 2.605 226 A HA 0.562 4.882 4.320 0.000 0.000 0.294 226 A C -1.364 176.243 177.584 0.038 0.000 1.062 226 A CA -0.346 51.716 52.037 0.041 0.000 0.682 226 A CB 0.826 19.823 19.000 -0.004 0.000 1.278 226 A HN 0.451 nan 8.150 nan 0.000 0.410 227 V N 1.410 121.344 119.914 0.033 0.000 2.417 227 V HA 0.570 4.690 4.120 0.000 0.000 0.291 227 V C -0.444 175.572 176.094 -0.129 0.000 1.024 227 V CA -0.482 61.822 62.300 0.007 0.000 0.861 227 V CB 1.544 33.432 31.823 0.110 0.000 0.985 227 V HN 0.734 nan 8.190 nan 0.000 0.436 228 V N 6.612 126.471 119.914 -0.092 0.000 2.448 228 V HA 0.630 4.750 4.120 0.000 0.000 0.295 228 V C -0.344 175.751 176.094 0.000 0.000 1.025 228 V CA -0.522 61.677 62.300 -0.169 0.000 0.859 228 V CB 1.735 33.376 31.823 -0.303 0.000 0.988 228 V HN 0.762 nan 8.190 nan 0.000 0.431 229 I N 2.746 123.271 120.570 -0.076 0.000 2.775 229 I HA 0.488 4.658 4.170 0.000 0.000 0.295 229 I C -0.501 175.644 176.117 0.046 0.000 1.287 229 I CA -0.437 60.882 61.300 0.031 0.000 1.029 229 I CB 2.655 40.531 38.000 -0.208 0.000 1.282 229 I HN 0.672 nan 8.210 nan 0.000 0.426 230 E N 7.582 127.845 120.200 0.105 0.000 2.313 230 E HA 0.211 4.561 4.350 0.000 0.000 0.276 230 E C -1.979 174.645 176.600 0.040 0.000 1.031 230 E CA -1.382 55.057 56.400 0.065 0.000 0.857 230 E CB 0.900 30.617 29.700 0.029 0.000 1.040 230 E HN 0.401 nan 8.360 nan 0.000 0.408 231 P HA -0.073 nan 4.420 nan 0.000 0.218 231 P C -0.245 177.066 177.300 0.019 0.000 1.149 231 P CA 1.174 64.311 63.100 0.062 0.000 0.817 231 P CB 0.373 32.118 31.700 0.074 0.000 0.785 232 I N -1.203 119.350 120.570 -0.029 0.000 2.478 232 I HA 0.209 4.379 4.170 0.000 0.000 0.287 232 I C -0.430 175.638 176.117 -0.081 0.000 1.042 232 I CA -1.130 60.122 61.300 -0.080 0.000 1.067 232 I CB 2.076 39.979 38.000 -0.162 0.000 1.233 232 I HN -0.367 nan 8.210 nan 0.000 0.431 233 Q N 3.381 123.148 119.800 -0.055 0.000 2.297 233 Q HA 0.253 4.593 4.340 0.000 0.000 0.267 233 Q C 0.862 176.868 176.000 0.010 0.000 1.006 233 Q CA 0.372 56.162 55.803 -0.022 0.000 0.896 233 Q CB 1.431 30.163 28.738 -0.011 0.000 1.186 233 Q HN 0.807 nan 8.270 nan 0.000 0.392 234 G N 2.169 110.987 108.800 0.030 0.000 2.670 234 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 234 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 234 G C 0.642 175.671 174.900 0.214 0.000 1.342 234 G CA -0.067 45.107 45.100 0.123 0.000 0.902 234 G HN 0.569 nan 8.290 nan 0.000 0.553 235 E N 1.083 121.311 120.200 0.047 0.000 2.204 235 E HA -0.063 4.287 4.350 0.000 0.000 0.195 235 E C 2.534 179.151 176.600 0.029 0.000 0.990 235 E CA 0.914 57.287 56.400 -0.045 0.000 0.821 235 E CB -0.714 28.771 29.700 -0.359 0.000 0.750 235 E HN 0.374 nan 8.360 nan 0.000 0.477 236 G N 0.120 108.959 108.800 0.064 0.000 2.679 236 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 236 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 236 G C 0.994 175.892 174.900 -0.003 0.000 1.137 236 G CA 0.621 45.765 45.100 0.074 0.000 0.787 236 G HN 0.424 nan 8.290 nan 0.000 0.534 237 G N -1.242 107.572 108.800 0.024 0.000 2.215 237 G HA2 -0.019 3.941 3.960 0.000 0.000 0.187 237 G HA3 -0.019 3.941 3.960 0.000 0.000 0.187 237 G C 0.305 175.257 174.900 0.088 0.000 1.039 237 G CA -0.263 44.823 45.100 -0.023 0.000 0.771 237 G HN 0.501 nan 8.290 nan 0.000 0.507 238 F N -0.796 119.082 119.950 -0.119 0.000 3.027 238 F HA -0.176 4.351 4.527 0.000 0.000 0.276 238 F C 1.017 176.732 175.800 -0.140 0.000 0.967 238 F CA 0.300 58.240 58.000 -0.100 0.000 0.929 238 F CB -1.944 37.018 39.000 -0.063 0.000 0.873 238 F HN 0.384 nan 8.300 nan 0.000 0.787 239 I N 0.462 120.994 120.570 -0.063 0.000 2.396 239 I HA 0.222 4.392 4.170 0.000 0.000 0.289 239 I C 0.412 176.464 176.117 -0.108 0.000 1.056 239 I CA -0.548 60.632 61.300 -0.201 0.000 1.365 239 I CB 0.819 38.545 38.000 -0.457 0.000 1.407 239 I HN -0.178 nan 8.210 nan 0.000 0.509 240 V N 9.037 128.913 119.914 -0.062 0.000 2.350 240 V HA 0.281 4.401 4.120 0.000 0.000 0.276 240 V C -1.790 174.294 176.094 -0.017 0.000 1.028 240 V CA -1.630 60.650 62.300 -0.035 0.000 0.860 240 V CB 1.040 32.849 31.823 -0.025 0.000 0.990 240 V HN 0.621 nan 8.190 nan 0.000 0.453 241 P HA 0.197 nan 4.420 nan 0.000 0.272 241 P C -0.157 177.154 177.300 0.019 0.000 1.223 241 P CA -0.097 62.974 63.100 -0.047 0.000 0.784 241 P CB 0.851 32.569 31.700 0.029 0.000 0.923 242 A N 2.683 125.499 122.820 -0.007 0.000 2.520 242 A HA 0.021 4.342 4.320 0.000 0.000 0.235 242 A C 0.332 177.982 177.584 0.109 0.000 1.065 242 A CA 0.047 52.116 52.037 0.053 0.000 0.764 242 A CB -0.576 18.448 19.000 0.040 0.000 1.002 242 A HN 0.514 nan 8.150 nan 0.000 0.502 243 D N 0.446 120.910 120.400 0.108 0.000 2.488 243 D HA 0.374 5.014 4.640 0.000 0.000 0.238 243 D C 1.347 177.719 176.300 0.121 0.000 1.138 243 D CA 1.977 56.046 54.000 0.114 0.000 0.873 243 D CB 0.777 41.628 40.800 0.084 0.000 1.183 243 D HN 1.100 nan 8.370 nan 0.000 0.458 244 G N 1.608 110.481 108.800 0.122 0.000 2.234 244 G HA2 -0.349 3.611 3.960 0.000 0.000 0.235 244 G HA3 -0.349 3.611 3.960 0.000 0.000 0.235 244 G C 0.879 175.876 174.900 0.163 0.000 0.997 244 G CA 0.222 45.389 45.100 0.112 0.000 0.623 244 G HN 0.471 nan 8.290 nan 0.000 0.514 245 F N 1.481 121.455 119.950 0.040 0.000 2.060 245 F HA 0.238 4.765 4.527 -0.000 0.000 0.295 245 F C 2.614 178.443 175.800 0.049 0.000 1.120 245 F CA 2.278 60.301 58.000 0.040 0.000 1.205 245 F CB -0.444 38.572 39.000 0.027 0.000 0.986 245 F HN 0.170 nan 8.300 nan 0.000 0.470 246 L N 0.078 121.360 121.223 0.099 0.000 2.017 246 L HA -0.137 4.203 4.340 0.000 0.000 0.208 246 L C -0.452 176.375 176.870 -0.072 0.000 1.073 246 L CA 1.203 56.053 54.840 0.018 0.000 0.745 246 L CB -2.228 39.913 42.059 0.135 0.000 0.894 246 L HN 0.120 nan 8.230 nan 0.000 0.432 247 P HA -0.129 nan 4.420 nan 0.000 0.216 247 P C 1.587 178.842 177.300 -0.076 0.000 1.150 247 P CA 1.442 64.490 63.100 -0.086 0.000 0.837 247 P CB -0.069 31.611 31.700 -0.034 0.000 0.786 248 T N -0.533 113.999 114.554 -0.037 0.000 2.812 248 T HA -0.027 4.323 4.350 0.000 0.000 0.264 248 T C 1.758 176.466 174.700 0.013 0.000 1.042 248 T CA 0.894 62.992 62.100 -0.004 0.000 1.140 248 T CB -0.840 68.039 68.868 0.018 0.000 0.870 248 T HN 0.041 nan 8.240 nan 0.000 0.445 249 L N 0.517 121.708 121.223 -0.053 0.000 2.012 249 L HA -0.089 4.251 4.340 0.000 0.000 0.210 249 L C 2.464 179.436 176.870 0.170 0.000 1.073 249 L CA 0.904 55.783 54.840 0.065 0.000 0.748 249 L CB -0.623 41.449 42.059 0.022 0.000 0.891 249 L HN 0.222 nan 8.230 nan 0.000 0.431 250 L N 0.451 121.594 121.223 -0.132 0.000 2.012 250 L HA -0.271 4.069 4.340 0.000 0.000 0.210 250 L C 2.062 178.869 176.870 -0.105 0.000 1.073 250 L CA 2.225 56.827 54.840 -0.396 0.000 0.748 250 L CB -0.660 40.950 42.059 -0.748 0.000 0.891 250 L HN 0.261 nan 8.230 nan 0.000 0.431 251 D N -1.696 118.673 120.400 -0.050 0.000 2.104 251 D HA -0.327 4.313 4.640 0.000 0.000 0.194 251 D C 1.937 178.279 176.300 0.070 0.000 0.994 251 D CA 1.781 55.781 54.000 0.001 0.000 0.830 251 D CB -0.429 40.379 40.800 0.014 0.000 0.959 251 D HN 0.526 nan 8.370 nan 0.000 0.452 252 W N 0.412 121.699 121.300 -0.023 0.000 2.358 252 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 252 W C 2.361 178.892 176.519 0.020 0.000 1.208 252 W CA 1.482 58.829 57.345 0.004 0.000 1.274 252 W CB -0.589 28.881 29.460 0.016 0.000 1.138 252 W HN 0.094 nan 8.180 nan 0.000 0.515 253 C N 0.669 120.093 119.300 0.207 0.000 2.429 253 C HA -0.155 4.305 4.460 0.000 0.000 0.277 253 C C 2.727 177.650 174.990 -0.112 0.000 1.262 253 C CA 0.976 60.026 59.018 0.053 0.000 1.733 253 C CB -1.284 26.632 27.740 0.293 0.000 2.010 253 C HN 0.296 nan 8.230 nan 0.000 0.483 254 R N 1.089 121.546 120.500 -0.073 0.000 2.115 254 R HA -0.049 4.291 4.340 0.000 0.000 0.230 254 R C 2.010 178.231 176.300 -0.133 0.000 1.111 254 R CA 0.999 57.049 56.100 -0.083 0.000 0.976 254 R CB -0.411 29.849 30.300 -0.067 0.000 0.870 254 R HN 0.618 nan 8.270 nan 0.000 0.445 255 K N 0.129 120.415 120.400 -0.191 0.000 2.365 255 K HA 0.027 4.347 4.320 0.000 0.000 0.199 255 K C 0.979 177.392 176.600 -0.311 0.000 1.045 255 K CA 0.606 56.763 56.287 -0.217 0.000 0.962 255 K CB 0.176 32.555 32.500 -0.201 0.000 0.759 255 K HN 0.142 nan 8.250 nan 0.000 0.469 256 N N 0.907 119.331 118.700 -0.460 0.000 2.197 256 N HA -0.011 4.729 4.740 0.000 0.000 0.228 256 N C -1.071 174.247 175.510 -0.319 0.000 1.212 256 N CA 0.184 52.923 53.050 -0.518 0.000 0.883 256 N CB 0.970 38.806 38.487 -1.084 0.000 1.107 256 N HN -0.018 nan 8.380 nan 0.000 0.519 257 D N 0.753 121.035 120.400 -0.197 0.000 2.689 257 D HA -0.128 4.512 4.640 0.000 0.000 0.237 257 D C -0.662 175.605 176.300 -0.055 0.000 1.148 257 D CA 0.632 54.580 54.000 -0.088 0.000 0.656 257 D CB -1.230 39.532 40.800 -0.064 0.000 1.050 257 D HN 0.023 nan 8.370 nan 0.000 0.426 258 V N 0.227 120.106 119.914 -0.059 0.000 2.555 258 V HA 0.371 4.491 4.120 0.000 0.000 0.302 258 V C 0.712 176.859 176.094 0.088 0.000 1.038 258 V CA -1.002 61.313 62.300 0.026 0.000 0.887 258 V CB 2.381 34.239 31.823 0.058 0.000 0.991 258 V HN -0.021 nan 8.190 nan 0.000 0.434 259 V N 5.018 124.992 119.914 0.100 0.000 2.470 259 V HA 0.170 4.290 4.120 0.000 0.000 0.276 259 V C -0.194 175.986 176.094 0.143 0.000 1.040 259 V CA 0.001 62.364 62.300 0.104 0.000 1.008 259 V CB 0.561 32.421 31.823 0.062 0.000 0.990 259 V HN 0.677 nan 8.190 nan 0.000 0.477 260 F N 7.057 127.024 119.950 0.028 0.000 2.390 260 F HA 0.553 5.080 4.527 0.000 0.000 0.361 260 F C 0.090 175.898 175.800 0.013 0.000 1.124 260 F CA -0.640 57.383 58.000 0.039 0.000 1.149 260 F CB 0.467 39.487 39.000 0.035 0.000 1.160 260 F HN 0.345 nan 8.300 nan 0.000 0.501 261 I N 6.782 127.191 120.570 -0.268 0.000 2.328 261 I HA 0.379 4.549 4.170 0.000 0.000 0.287 261 I C -0.054 175.892 176.117 -0.286 0.000 1.012 261 I CA -0.803 60.390 61.300 -0.178 0.000 1.195 261 I CB 1.265 39.181 38.000 -0.140 0.000 1.350 261 I HN 0.701 nan 8.210 nan 0.000 0.464 262 A N 4.819 127.591 122.820 -0.081 0.000 2.302 262 A HA 0.208 4.528 4.320 0.000 0.000 0.295 262 A C -0.192 177.394 177.584 0.003 0.000 1.235 262 A CA -0.361 51.669 52.037 -0.013 0.000 0.876 262 A CB 0.140 19.216 19.000 0.127 0.000 1.133 262 A HN 0.679 nan 8.150 nan 0.000 0.533 263 D N 2.763 123.180 120.400 0.029 0.000 2.422 263 D HA 0.122 4.762 4.640 0.000 0.000 0.227 263 D C 0.214 176.569 176.300 0.093 0.000 1.190 263 D CA 0.143 54.192 54.000 0.082 0.000 0.905 263 D CB 0.435 41.349 40.800 0.189 0.000 1.034 263 D HN 0.580 nan 8.370 nan 0.000 0.507 264 E N 2.841 123.100 120.200 0.098 0.000 2.496 264 E HA 0.052 4.402 4.350 0.000 0.000 0.202 264 E C 1.558 178.257 176.600 0.165 0.000 1.021 264 E CA -0.157 56.325 56.400 0.136 0.000 1.015 264 E CB 0.996 30.808 29.700 0.186 0.000 1.102 264 E HN 0.326 nan 8.360 nan 0.000 0.452 265 V N 0.899 120.894 119.914 0.135 0.000 2.287 265 V HA -0.321 3.800 4.120 0.000 0.000 0.248 265 V C 2.415 178.581 176.094 0.121 0.000 1.053 265 V CA 2.219 64.601 62.300 0.137 0.000 1.027 265 V CB -0.234 31.658 31.823 0.115 0.000 0.646 265 V HN 0.344 nan 8.190 nan 0.000 0.447 266 Q N -0.523 119.327 119.800 0.084 0.000 2.297 266 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 266 Q C 2.207 178.216 176.000 0.015 0.000 0.931 266 Q CA 1.384 57.213 55.803 0.043 0.000 0.885 266 Q CB 0.109 28.853 28.738 0.010 0.000 0.991 266 Q HN 0.798 nan 8.270 nan 0.000 0.498 267 T N -2.562 112.004 114.554 0.020 0.000 3.067 267 T HA 0.176 4.526 4.350 0.000 0.000 0.261 267 T C 0.975 175.696 174.700 0.035 0.000 1.110 267 T CA 0.246 62.341 62.100 -0.009 0.000 1.113 267 T CB -0.049 68.815 68.868 -0.006 0.000 0.917 267 T HN 0.240 nan 8.240 nan 0.000 0.499 268 G N 0.175 109.056 108.800 0.135 0.000 2.606 268 G HA2 0.427 4.387 3.960 0.000 0.000 0.252 268 G HA3 0.427 4.387 3.960 0.000 0.000 0.252 268 G C -0.499 174.406 174.900 0.007 0.000 1.206 268 G CA -0.900 44.284 45.100 0.139 0.000 0.861 268 G HN 0.340 nan 8.290 nan 0.000 0.561 269 F N -0.819 118.824 119.950 -0.513 0.000 2.803 269 F HA -0.148 4.379 4.527 0.000 0.000 0.323 269 F C 1.507 177.149 175.800 -0.264 0.000 1.033 269 F CA 1.297 59.054 58.000 -0.404 0.000 1.066 269 F CB -1.516 37.384 39.000 -0.167 0.000 1.283 269 F HN 1.738 nan 8.300 nan 0.000 0.816 270 A N -1.066 121.613 122.820 -0.234 0.000 3.829 270 A HA -0.419 3.901 4.320 0.000 0.000 0.264 270 A C 1.719 179.252 177.584 -0.085 0.000 0.998 270 A CA 2.051 54.007 52.037 -0.134 0.000 1.270 270 A CB -1.360 17.601 19.000 -0.065 0.000 1.063 270 A HN 0.735 nan 8.150 nan 0.000 0.879 271 R N 1.206 121.665 120.500 -0.068 0.000 2.103 271 R HA -0.125 4.215 4.340 0.000 0.000 0.242 271 R C 1.946 178.205 176.300 -0.069 0.000 1.142 271 R CA 3.128 59.198 56.100 -0.050 0.000 0.960 271 R CB -1.070 29.205 30.300 -0.042 0.000 0.858 271 R HN 1.150 nan 8.270 nan 0.000 0.439 272 T N -3.688 110.814 114.554 -0.086 0.000 3.206 272 T HA 0.313 4.663 4.350 0.000 0.000 0.253 272 T C 1.011 175.666 174.700 -0.076 0.000 1.042 272 T CA 0.185 62.230 62.100 -0.093 0.000 0.931 272 T CB 0.146 68.951 68.868 -0.106 0.000 1.029 272 T HN 0.448 nan 8.240 nan 0.000 0.564 273 G N 0.307 109.070 108.800 -0.062 0.000 2.143 273 G HA2 0.121 4.081 3.960 0.000 0.000 0.248 273 G HA3 0.121 4.081 3.960 0.000 0.000 0.248 273 G C 0.143 175.023 174.900 -0.033 0.000 0.991 273 G CA -0.256 44.819 45.100 -0.042 0.000 0.689 273 G HN 1.391 nan 8.290 nan 0.000 0.522 274 A N -1.814 120.973 122.820 -0.054 0.000 2.587 274 A HA 0.839 5.159 4.320 0.000 0.000 0.293 274 A C 0.776 178.272 177.584 -0.147 0.000 1.087 274 A CA 0.436 52.441 52.037 -0.054 0.000 0.692 274 A CB 0.888 19.889 19.000 0.002 0.000 1.291 274 A HN 0.915 nan 8.150 nan 0.000 0.407 275 M N 0.370 119.855 119.600 -0.193 0.000 2.080 275 M HA 0.143 4.623 4.480 0.000 0.000 0.260 275 M C -0.628 175.149 176.300 -0.871 0.000 1.068 275 M CA 1.957 56.980 55.300 -0.461 0.000 1.109 275 M CB -0.596 31.785 32.600 -0.365 0.000 1.342 275 M HN 0.535 nan 8.290 nan 0.000 0.405 276 F N -1.850 118.031 119.950 -0.115 0.000 2.565 276 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 276 F C 0.906 176.680 175.800 -0.043 0.000 1.091 276 F CA -0.697 57.240 58.000 -0.105 0.000 0.915 276 F CB 0.983 39.907 39.000 -0.126 0.000 1.208 276 F HN -0.030 nan 8.300 nan 0.000 0.453 277 A N 0.492 123.396 122.820 0.139 0.000 2.070 277 A HA -0.121 4.199 4.320 0.000 0.000 0.220 277 A C 1.938 179.596 177.584 0.124 0.000 1.159 277 A CA 1.528 53.617 52.037 0.086 0.000 0.656 277 A CB -1.138 17.887 19.000 0.041 0.000 0.800 277 A HN 0.894 nan 8.150 nan 0.000 0.453 278 C N -0.231 119.155 119.300 0.143 0.000 2.409 278 C HA -0.106 4.354 4.460 0.000 0.000 0.284 278 C C 2.434 177.483 174.990 0.098 0.000 1.354 278 C CA 1.185 60.272 59.018 0.116 0.000 1.787 278 C CB -1.350 26.444 27.740 0.090 0.000 1.900 278 C HN 0.676 nan 8.230 nan 0.000 0.520 279 E N -0.606 119.661 120.200 0.111 0.000 2.204 279 E HA -0.222 4.128 4.350 0.000 0.000 0.194 279 E C 1.755 178.405 176.600 0.084 0.000 0.989 279 E CA 0.932 57.381 56.400 0.082 0.000 0.824 279 E CB -0.222 29.524 29.700 0.078 0.000 0.756 279 E HN 0.755 nan 8.360 nan 0.000 0.477 280 H N 1.289 120.371 119.070 0.020 0.000 2.352 280 H HA -0.072 4.484 4.556 0.000 0.000 0.299 280 H C 1.211 176.547 175.328 0.014 0.000 1.097 280 H CA 1.607 57.663 56.048 0.013 0.000 1.311 280 H CB 0.276 30.046 29.762 0.014 0.000 1.377 280 H HN 0.077 nan 8.280 nan 0.000 0.504 281 E N -1.180 119.024 120.200 0.006 0.000 2.501 281 E HA 0.171 4.522 4.350 0.000 0.000 0.201 281 E C 0.571 177.148 176.600 -0.038 0.000 1.016 281 E CA 0.250 56.620 56.400 -0.049 0.000 0.920 281 E CB 0.764 30.477 29.700 0.021 0.000 1.023 281 E HN 0.646 nan 8.360 nan 0.000 0.474 282 G N 2.253 111.039 108.800 -0.023 0.000 2.221 282 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 282 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 282 G C 0.183 175.060 174.900 -0.039 0.000 1.041 282 G CA -0.196 44.888 45.100 -0.027 0.000 0.807 282 G HN 0.174 nan 8.290 nan 0.000 0.502 283 I N 1.687 122.238 120.570 -0.032 0.000 2.533 283 I HA 0.203 4.373 4.170 0.000 0.000 0.284 283 I C 0.369 176.445 176.117 -0.069 0.000 1.109 283 I CA -0.665 60.588 61.300 -0.077 0.000 1.412 283 I CB 0.826 38.795 38.000 -0.051 0.000 1.396 283 I HN 0.437 nan 8.210 nan 0.000 0.543 284 D N 8.520 128.854 120.400 -0.109 0.000 2.472 284 D HA 0.342 4.982 4.640 0.000 0.000 0.234 284 D C -2.759 173.484 176.300 -0.096 0.000 1.088 284 D CA -1.506 52.445 54.000 -0.083 0.000 0.882 284 D CB 1.684 42.441 40.800 -0.071 0.000 1.037 284 D HN 0.209 nan 8.370 nan 0.000 0.520 285 P HA 0.145 nan 4.420 nan 0.000 0.274 285 P C 0.201 177.540 177.300 0.065 0.000 1.256 285 P CA -0.310 62.849 63.100 0.099 0.000 0.795 285 P CB 1.735 33.599 31.700 0.273 0.000 1.038 286 D N -0.468 120.008 120.400 0.126 0.000 2.120 286 D HA 0.059 4.699 4.640 0.000 0.000 0.202 286 D C 0.687 176.994 176.300 0.012 0.000 0.972 286 D CA 1.403 55.431 54.000 0.046 0.000 0.837 286 D CB 0.101 40.938 40.800 0.062 0.000 0.989 286 D HN 0.287 nan 8.370 nan 0.000 0.469 287 L N 0.410 121.654 121.223 0.035 0.000 2.354 287 L HA 0.540 4.880 4.340 0.000 0.000 0.264 287 L C -0.603 176.264 176.870 -0.006 0.000 1.008 287 L CA -0.804 54.032 54.840 -0.006 0.000 0.819 287 L CB 3.188 45.236 42.059 -0.018 0.000 1.339 287 L HN -0.157 nan 8.230 nan 0.000 0.420 288 I N 1.682 122.224 120.570 -0.046 0.000 2.533 288 I HA 0.494 4.664 4.170 0.000 0.000 0.290 288 I C -1.105 174.986 176.117 -0.043 0.000 1.056 288 I CA -0.685 60.575 61.300 -0.068 0.000 1.057 288 I CB 2.106 39.998 38.000 -0.180 0.000 1.240 288 I HN 0.244 nan 8.210 nan 0.000 0.423 289 V N 5.763 125.675 119.914 -0.004 0.000 2.439 289 V HA 0.565 4.685 4.120 0.000 0.000 0.282 289 V C 0.243 176.390 176.094 0.088 0.000 1.039 289 V CA -0.290 62.035 62.300 0.042 0.000 0.913 289 V CB 1.365 33.213 31.823 0.040 0.000 0.983 289 V HN 0.840 nan 8.190 nan 0.000 0.460 290 T N 1.454 116.091 114.554 0.137 0.000 2.906 290 T HA 0.962 5.313 4.350 0.000 0.000 0.295 290 T C -0.494 174.321 174.700 0.193 0.000 1.061 290 T CA -0.205 62.036 62.100 0.236 0.000 1.000 290 T CB 2.333 71.448 68.868 0.412 0.000 1.103 290 T HN 1.404 nan 8.240 nan 0.000 0.486 294 I N 1.199 121.461 120.570 -0.513 0.000 2.248 294 I HA 0.008 4.178 4.170 0.000 0.000 0.248 294 I C 1.888 177.675 176.117 -0.549 0.000 1.107 294 I CA 2.103 62.819 61.300 -0.974 0.000 1.373 294 I CB 0.222 37.866 38.000 -0.593 0.000 1.055 294 I HN 0.219 nan 8.210 nan 0.000 0.418 295 A N -0.531 122.112 122.820 -0.296 0.000 2.594 295 A HA 0.498 4.818 4.320 0.000 0.000 0.292 295 A C 1.080 178.586 177.584 -0.131 0.000 1.026 295 A CA 0.326 52.248 52.037 -0.191 0.000 0.983 295 A CB -0.017 18.896 19.000 -0.144 0.000 1.233 295 A HN 0.636 nan 8.150 nan 0.000 0.519 296 G N -1.329 107.393 108.800 -0.130 0.000 2.168 296 G HA2 0.106 4.066 3.960 0.000 0.000 0.257 296 G HA3 0.106 4.066 3.960 0.000 0.000 0.257 296 G C 1.537 176.398 174.900 -0.065 0.000 0.997 296 G CA 1.199 46.248 45.100 -0.085 0.000 0.708 296 G HN 2.255 nan 8.290 nan 0.000 0.520 297 G N -2.257 106.502 108.800 -0.068 0.000 2.253 297 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 297 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 297 G C 0.316 175.185 174.900 -0.052 0.000 0.997 297 G CA 0.174 45.242 45.100 -0.053 0.000 0.640 297 G HN 1.025 nan 8.290 nan 0.000 0.496 298 L N 1.735 122.922 121.223 -0.061 0.000 2.417 298 L HA 0.402 4.742 4.340 0.000 0.000 0.268 298 L C -1.877 174.959 176.870 -0.057 0.000 1.158 298 L CA -1.163 53.641 54.840 -0.060 0.000 0.819 298 L CB 0.347 42.367 42.059 -0.065 0.000 1.112 298 L HN -0.046 nan 8.230 nan 0.000 0.458 299 P HA 0.350 nan 4.420 nan 0.000 0.275 299 P C -0.876 176.410 177.300 -0.022 0.000 1.276 299 P CA -0.153 62.927 63.100 -0.034 0.000 0.782 299 P CB 0.786 32.462 31.700 -0.040 0.000 0.851 300 L N 3.061 124.273 121.223 -0.019 0.000 2.556 300 L HA 0.702 5.042 4.340 0.000 0.000 0.257 300 L C -0.819 176.055 176.870 0.005 0.000 0.955 300 L CA -0.149 54.679 54.840 -0.020 0.000 0.850 300 L CB 2.145 44.162 42.059 -0.070 0.000 1.398 300 L HN 0.447 nan 8.230 nan 0.000 0.412 301 S N 2.287 118.010 115.700 0.039 0.000 2.656 301 S HA 1.066 5.536 4.470 0.000 0.000 0.273 301 S C -1.111 173.549 174.600 0.101 0.000 1.168 301 S CA -0.144 58.113 58.200 0.095 0.000 0.817 301 S CB 1.716 65.009 63.200 0.155 0.000 1.146 301 S HN 1.705 nan 8.310 nan 0.000 0.475 302 A N 0.081 122.997 122.820 0.160 0.000 2.612 302 A HA 0.771 5.091 4.320 0.000 0.000 0.293 302 A C -1.666 176.030 177.584 0.186 0.000 1.075 302 A CA -0.714 51.402 52.037 0.131 0.000 0.680 302 A CB 1.336 20.350 19.000 0.024 0.000 1.279 302 A HN 1.399 nan 8.150 nan 0.000 0.411 303 V N 0.970 120.999 119.914 0.191 0.000 2.588 303 V HA 0.742 4.862 4.120 0.000 0.000 0.304 303 V C -0.252 175.870 176.094 0.046 0.000 1.042 303 V CA -0.355 62.018 62.300 0.122 0.000 0.877 303 V CB 1.880 33.801 31.823 0.164 0.000 0.996 303 V HN 0.968 nan 8.190 nan 0.000 0.425 304 T N 2.873 117.421 114.554 -0.010 0.000 2.863 304 T HA 0.886 5.236 4.350 0.000 0.000 0.285 304 T C 0.140 174.809 174.700 -0.051 0.000 1.009 304 T CA -0.288 61.786 62.100 -0.043 0.000 0.989 304 T CB 1.930 70.745 68.868 -0.088 0.000 1.004 304 T HN 1.173 nan 8.240 nan 0.000 0.455 305 G N 1.101 109.872 108.800 -0.048 0.000 2.488 305 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 305 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 305 G C -1.482 173.384 174.900 -0.058 0.000 1.339 305 G CA -1.124 43.943 45.100 -0.054 0.000 0.803 305 G HN 0.664 nan 8.290 nan 0.000 0.482 306 R N 0.066 120.526 120.500 -0.067 0.000 2.585 306 R HA 0.337 4.677 4.340 0.000 0.000 0.275 306 R C 1.603 177.856 176.300 -0.077 0.000 1.018 306 R CA 0.484 56.542 56.100 -0.070 0.000 1.072 306 R CB 0.970 31.222 30.300 -0.080 0.000 0.953 306 R HN 0.639 nan 8.270 nan 0.000 0.419 307 A N 3.746 126.535 122.820 -0.052 0.000 1.908 307 A HA -0.212 4.108 4.320 0.000 0.000 0.218 307 A C 1.701 179.258 177.584 -0.045 0.000 1.181 307 A CA 1.427 53.441 52.037 -0.038 0.000 0.627 307 A CB -0.279 18.711 19.000 -0.018 0.000 0.818 307 A HN 0.875 nan 8.150 nan 0.000 0.445 308 E N -0.482 119.686 120.200 -0.053 0.000 2.153 308 E HA -0.155 4.195 4.350 0.000 0.000 0.194 308 E C 1.826 178.340 176.600 -0.142 0.000 0.988 308 E CA 1.210 57.588 56.400 -0.035 0.000 0.811 308 E CB -0.269 29.437 29.700 0.010 0.000 0.746 308 E HN 0.756 nan 8.360 nan 0.000 0.466 309 I N 0.419 120.792 120.570 -0.328 0.000 2.235 309 I HA -0.209 3.961 4.170 0.000 0.000 0.241 309 I C 2.410 178.408 176.117 -0.198 0.000 1.085 309 I CA 0.577 61.536 61.300 -0.569 0.000 1.378 309 I CB -0.203 37.484 38.000 -0.522 0.000 1.076 309 I HN 0.097 nan 8.210 nan 0.000 0.415 310 M N 0.209 119.740 119.600 -0.116 0.000 2.149 310 M HA -0.215 4.265 4.480 0.000 0.000 0.261 310 M C 1.232 177.523 176.300 -0.015 0.000 1.064 310 M CA 1.685 56.958 55.300 -0.044 0.000 1.102 310 M CB -1.115 31.469 32.600 -0.027 0.000 1.369 310 M HN 0.196 nan 8.290 nan 0.000 0.408 311 D N -0.378 120.017 120.400 -0.008 0.000 2.340 311 D HA 0.066 4.707 4.640 0.000 0.000 0.220 311 D C 1.834 178.156 176.300 0.037 0.000 1.039 311 D CA 0.245 54.255 54.000 0.017 0.000 0.866 311 D CB 0.149 40.963 40.800 0.022 0.000 0.913 311 D HN 0.176 nan 8.370 nan 0.000 0.523 312 S N 0.906 116.637 115.700 0.052 0.000 2.356 312 S HA -0.045 4.425 4.470 0.000 0.000 0.223 312 S C -1.651 172.969 174.600 0.033 0.000 1.032 312 S CA 0.455 58.704 58.200 0.082 0.000 1.005 312 S CB -0.763 62.531 63.200 0.156 0.000 0.867 312 S HN 0.271 nan 8.310 nan 0.000 0.449 313 P HA 0.026 nan 4.420 nan 0.000 0.265 313 P C -0.083 177.132 177.300 -0.142 0.000 1.193 313 P CA 0.241 63.254 63.100 -0.145 0.000 0.765 313 P CB 0.115 31.706 31.700 -0.183 0.000 0.823 314 H N 0.851 119.947 119.070 0.043 0.000 2.836 314 H HA 0.067 4.623 4.556 0.000 0.000 0.368 314 H C -0.051 175.301 175.328 0.040 0.000 1.164 314 H CA -0.682 55.390 56.048 0.040 0.000 1.425 314 H CB -0.231 29.553 29.762 0.036 0.000 1.414 314 H HN 0.080 nan 8.280 nan 0.000 0.614 315 V N 2.266 122.269 119.914 0.149 0.000 2.644 315 V HA -0.160 3.960 4.120 0.000 0.000 0.305 315 V C 0.969 177.150 176.094 0.145 0.000 1.053 315 V CA 1.232 63.592 62.300 0.100 0.000 1.186 315 V CB 0.391 32.260 31.823 0.077 0.000 0.895 315 V HN 1.048 nan 8.190 nan 0.000 0.490 316 S N 2.626 118.379 115.700 0.090 0.000 2.857 316 S HA -0.191 4.279 4.470 0.000 0.000 0.268 316 S C 1.591 176.255 174.600 0.106 0.000 1.297 316 S CA 0.923 59.183 58.200 0.099 0.000 1.280 316 S CB -1.467 61.793 63.200 0.100 0.000 1.562 316 S HN 1.257 nan 8.310 nan 0.000 0.661 317 G N -0.209 108.589 108.800 -0.003 0.000 2.572 317 G HA2 0.331 4.291 3.960 0.000 0.000 0.216 317 G HA3 0.331 4.291 3.960 0.000 0.000 0.216 317 G C 0.278 175.144 174.900 -0.058 0.000 1.133 317 G CA 0.461 45.456 45.100 -0.176 0.000 0.791 317 G HN 0.504 nan 8.290 nan 0.000 0.538 318 L N -0.786 120.448 121.223 0.018 0.000 2.342 318 L HA 0.772 5.112 4.340 0.000 0.000 0.271 318 L C 0.646 177.640 176.870 0.206 0.000 1.008 318 L CA -0.204 54.716 54.840 0.133 0.000 0.818 318 L CB 2.185 44.354 42.059 0.183 0.000 1.296 318 L HN 0.266 nan 8.230 nan 0.000 0.427 319 G N 0.865 109.866 108.800 0.335 0.000 2.480 319 G HA2 0.452 4.412 3.960 0.000 0.000 0.109 319 G HA3 0.452 4.412 3.960 0.000 0.000 0.109 319 G C -0.488 174.614 174.900 0.337 0.000 1.172 319 G CA 0.238 45.533 45.100 0.325 0.000 1.091 319 G HN 1.243 nan 8.290 nan 0.000 0.464 320 G N -2.552 106.386 108.800 0.230 0.000 2.335 320 G HA2 0.488 4.448 3.960 0.000 0.000 0.592 320 G HA3 0.488 4.448 3.960 0.000 0.000 0.592 320 G C 0.439 175.453 174.900 0.190 0.000 1.442 320 G CA 0.562 45.783 45.100 0.201 0.000 0.976 320 G HN 1.385 nan 8.290 nan 0.000 0.652 321 T N 0.299 114.920 114.554 0.111 0.000 2.701 321 T HA -0.066 4.284 4.350 0.000 0.000 0.263 321 T C 1.905 176.773 174.700 0.280 0.000 1.040 321 T CA 2.493 64.650 62.100 0.097 0.000 1.147 321 T CB -0.229 68.550 68.868 -0.148 0.000 0.865 321 T HN 0.460 nan 8.240 nan 0.000 0.426 322 Y N 1.388 121.840 120.300 0.253 0.000 2.519 322 Y HA 0.361 4.911 4.550 0.000 0.000 0.287 322 Y C 1.881 177.947 175.900 0.277 0.000 1.128 322 Y CA -1.072 57.196 58.100 0.280 0.000 1.282 322 Y CB -0.858 37.700 38.460 0.164 0.000 1.027 322 Y HN 0.158 nan 8.280 nan 0.000 0.551 323 G N 0.053 109.090 108.800 0.395 0.000 2.287 323 G HA2 0.289 4.249 3.960 0.000 0.000 0.235 323 G HA3 0.289 4.249 3.960 0.000 0.000 0.235 323 G C 1.043 176.094 174.900 0.252 0.000 1.258 323 G CA 0.333 45.592 45.100 0.266 0.000 0.884 323 G HN 0.708 nan 8.290 nan 0.000 0.518 324 G N 1.305 110.153 108.800 0.080 0.000 2.246 324 G HA2 -0.320 3.640 3.960 0.000 0.000 0.273 324 G HA3 -0.320 3.640 3.960 0.000 0.000 0.273 324 G C 0.518 175.600 174.900 0.304 0.000 1.055 324 G CA 0.260 45.367 45.100 0.011 0.000 0.851 324 G HN 1.108 nan 8.290 nan 0.000 0.500 325 N N 0.664 119.506 118.700 0.236 0.000 2.356 325 N HA 0.051 4.791 4.740 0.000 0.000 0.252 325 N C -0.096 175.492 175.510 0.129 0.000 1.241 325 N CA -0.282 52.906 53.050 0.230 0.000 0.861 325 N CB 1.140 39.700 38.487 0.123 0.000 1.075 325 N HN 0.174 nan 8.380 nan 0.000 0.461 326 P HA -0.107 nan 4.420 nan 0.000 0.218 326 P C 1.583 178.777 177.300 -0.177 0.000 1.149 326 P CA 1.175 64.158 63.100 -0.196 0.000 0.817 326 P CB 0.269 31.552 31.700 -0.697 0.000 0.785 327 I N 0.138 120.612 120.570 -0.160 0.000 2.252 327 I HA -0.181 3.989 4.170 0.000 0.000 0.245 327 I C 2.650 178.717 176.117 -0.083 0.000 1.102 327 I CA 1.382 62.604 61.300 -0.130 0.000 1.385 327 I CB -0.886 37.048 38.000 -0.111 0.000 1.064 327 I HN -0.096 nan 8.210 nan 0.000 0.414 328 A N -0.007 122.778 122.820 -0.058 0.000 1.933 328 A HA -0.219 4.101 4.320 0.000 0.000 0.218 328 A C 2.449 180.000 177.584 -0.056 0.000 1.175 328 A CA 1.747 53.752 52.037 -0.055 0.000 0.628 328 A CB -1.201 17.773 19.000 -0.043 0.000 0.814 328 A HN 0.539 nan 8.150 nan 0.000 0.444 329 C N -1.044 118.238 119.300 -0.029 0.000 2.429 329 C HA 0.039 4.499 4.460 0.000 0.000 0.277 329 C C 3.320 178.293 174.990 -0.029 0.000 1.262 329 C CA 0.789 59.793 59.018 -0.023 0.000 1.733 329 C CB -1.344 26.430 27.740 0.057 0.000 2.010 329 C HN 0.708 nan 8.230 nan 0.000 0.483 330 A N 0.520 123.316 122.820 -0.040 0.000 1.902 330 A HA 0.033 4.353 4.320 0.000 0.000 0.217 330 A C 2.358 179.914 177.584 -0.047 0.000 1.181 330 A CA 2.122 54.133 52.037 -0.044 0.000 0.623 330 A CB -0.868 18.088 19.000 -0.074 0.000 0.818 330 A HN 0.584 nan 8.150 nan 0.000 0.443 331 A N -0.154 122.632 122.820 -0.058 0.000 1.902 331 A HA 0.166 4.486 4.320 0.000 0.000 0.217 331 A C 2.508 180.048 177.584 -0.074 0.000 1.181 331 A CA 2.067 54.067 52.037 -0.062 0.000 0.623 331 A CB -1.011 17.948 19.000 -0.068 0.000 0.818 331 A HN 1.048 nan 8.150 nan 0.000 0.443 332 A N -0.066 122.702 122.820 -0.087 0.000 1.877 332 A HA -0.077 4.243 4.320 0.000 0.000 0.216 332 A C 2.168 179.714 177.584 -0.063 0.000 1.186 332 A CA 1.561 53.530 52.037 -0.114 0.000 0.620 332 A CB -0.692 18.235 19.000 -0.122 0.000 0.822 332 A HN 0.481 nan 8.150 nan 0.000 0.443 333 L N -0.774 120.430 121.223 -0.032 0.000 2.042 333 L HA -0.227 4.113 4.340 0.000 0.000 0.210 333 L C 3.070 179.937 176.870 -0.004 0.000 1.076 333 L CA 1.200 56.038 54.840 -0.004 0.000 0.749 333 L CB -0.586 41.476 42.059 0.005 0.000 0.893 333 L HN 0.442 nan 8.230 nan 0.000 0.432 334 A N -0.631 122.178 122.820 -0.018 0.000 1.930 334 A HA -0.165 4.155 4.320 0.000 0.000 0.217 334 A C 2.367 179.942 177.584 -0.016 0.000 1.175 334 A CA 2.129 54.157 52.037 -0.015 0.000 0.627 334 A CB -0.797 18.191 19.000 -0.021 0.000 0.815 334 A HN 0.381 nan 8.150 nan 0.000 0.443 335 T N 0.373 114.905 114.554 -0.037 0.000 2.708 335 T HA -0.090 4.260 4.350 0.000 0.000 0.266 335 T C 1.792 176.490 174.700 -0.005 0.000 1.037 335 T CA 1.541 63.614 62.100 -0.046 0.000 1.146 335 T CB -0.393 68.403 68.868 -0.119 0.000 0.865 335 T HN 0.428 nan 8.240 nan 0.000 0.435 336 I N 0.932 121.514 120.570 0.020 0.000 2.179 336 I HA -0.177 3.993 4.170 0.000 0.000 0.242 336 I C 2.615 178.762 176.117 0.051 0.000 1.088 336 I CA 1.434 62.783 61.300 0.083 0.000 1.357 336 I CB -0.381 37.688 38.000 0.115 0.000 1.051 336 I HN 0.307 nan 8.210 nan 0.000 0.409 337 E N 0.173 120.392 120.200 0.031 0.000 2.085 337 E HA -0.204 4.146 4.350 0.000 0.000 0.194 337 E C 2.127 178.738 176.600 0.018 0.000 0.994 337 E CA 1.929 58.343 56.400 0.022 0.000 0.801 337 E CB -0.149 29.560 29.700 0.015 0.000 0.743 337 E HN 0.471 nan 8.360 nan 0.000 0.453 338 T N 1.055 115.617 114.554 0.014 0.000 2.777 338 T HA -0.098 4.252 4.350 0.000 0.000 0.266 338 T C 1.954 176.662 174.700 0.013 0.000 1.040 338 T CA 0.813 62.920 62.100 0.011 0.000 1.141 338 T CB -0.165 68.707 68.868 0.007 0.000 0.868 338 T HN 0.105 nan 8.240 nan 0.000 0.444 339 I N 1.526 122.108 120.570 0.020 0.000 2.208 339 I HA -0.190 3.980 4.170 0.000 0.000 0.245 339 I C 3.187 179.311 176.117 0.011 0.000 1.097 339 I CA 1.845 63.156 61.300 0.018 0.000 1.363 339 I CB -0.583 37.438 38.000 0.036 0.000 1.051 339 I HN 0.376 nan 8.210 nan 0.000 0.413 340 E N 0.711 120.921 120.200 0.017 0.000 2.046 340 E HA -0.215 4.135 4.350 0.000 0.000 0.190 340 E C 2.246 178.852 176.600 0.009 0.000 0.982 340 E CA 1.564 57.971 56.400 0.012 0.000 0.800 340 E CB -0.968 28.742 29.700 0.017 0.000 0.756 340 E HN 0.657 nan 8.360 nan 0.000 0.449 341 S N 0.512 116.218 115.700 0.010 0.000 2.383 341 S HA -0.116 4.354 4.470 0.000 0.000 0.227 341 S C 1.546 176.150 174.600 0.007 0.000 1.026 341 S CA 1.352 59.557 58.200 0.008 0.000 0.981 341 S CB 0.062 63.267 63.200 0.009 0.000 0.818 341 S HN 0.478 nan 8.310 nan 0.000 0.472 342 E N 1.225 121.429 120.200 0.007 0.000 2.465 342 E HA 0.236 4.586 4.350 0.000 0.000 0.191 342 E C 1.086 177.688 176.600 0.003 0.000 1.053 342 E CA 0.419 56.823 56.400 0.006 0.000 0.869 342 E CB -0.302 29.403 29.700 0.009 0.000 0.977 342 E HN 0.697 nan 8.360 nan 0.000 0.483 343 G N 2.230 111.031 108.800 0.002 0.000 2.350 343 G HA2 -0.285 3.675 3.960 0.000 0.000 0.298 343 G HA3 -0.285 3.675 3.960 0.000 0.000 0.298 343 G C 0.794 175.690 174.900 -0.005 0.000 1.037 343 G CA 0.441 45.540 45.100 -0.002 0.000 1.074 343 G HN 0.346 nan 8.290 nan 0.000 0.511 344 L N -0.849 120.370 121.223 -0.006 0.000 2.217 344 L HA -0.046 4.294 4.340 0.000 0.000 0.211 344 L C 2.846 179.705 176.870 -0.019 0.000 1.107 344 L CA 0.806 55.640 54.840 -0.009 0.000 0.783 344 L CB -0.388 41.667 42.059 -0.005 0.000 0.919 344 L HN 0.354 nan 8.230 nan 0.000 0.442 345 V N 0.422 120.320 119.914 -0.026 0.000 2.295 345 V HA -0.286 3.834 4.120 0.000 0.000 0.246 345 V C 2.788 178.867 176.094 -0.024 0.000 1.049 345 V CA 1.923 64.201 62.300 -0.036 0.000 1.024 345 V CB -0.757 31.039 31.823 -0.045 0.000 0.648 345 V HN 0.483 nan 8.190 nan 0.000 0.447 346 A N 0.184 122.994 122.820 -0.016 0.000 1.933 346 A HA -0.248 4.072 4.320 0.000 0.000 0.218 346 A C 2.283 179.860 177.584 -0.011 0.000 1.175 346 A CA 2.061 54.092 52.037 -0.011 0.000 0.628 346 A CB -0.525 18.471 19.000 -0.007 0.000 0.814 346 A HN 0.463 nan 8.150 nan 0.000 0.444 347 R N 0.343 120.837 120.500 -0.010 0.000 2.081 347 R HA -0.046 4.294 4.340 0.000 0.000 0.235 347 R C 2.116 178.409 176.300 -0.011 0.000 1.131 347 R CA 1.945 58.039 56.100 -0.009 0.000 0.960 347 R CB -0.909 29.387 30.300 -0.007 0.000 0.856 347 R HN 0.383 nan 8.270 nan 0.000 0.436 348 A N 0.271 123.082 122.820 -0.015 0.000 1.940 348 A HA -0.233 4.087 4.320 0.000 0.000 0.219 348 A C 2.072 179.644 177.584 -0.019 0.000 1.176 348 A CA 1.746 53.772 52.037 -0.018 0.000 0.631 348 A CB -0.515 18.469 19.000 -0.028 0.000 0.814 348 A HN 0.577 nan 8.150 nan 0.000 0.446 349 Q N -0.741 119.049 119.800 -0.017 0.000 2.119 349 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 349 Q C 2.275 178.267 176.000 -0.013 0.000 0.972 349 Q CA 1.594 57.389 55.803 -0.014 0.000 0.847 349 Q CB -0.192 28.542 28.738 -0.007 0.000 0.903 349 Q HN 0.786 nan 8.270 nan 0.000 0.433 350 Q N 0.317 120.110 119.800 -0.012 0.000 2.084 350 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 350 Q C 2.070 178.060 176.000 -0.018 0.000 0.978 350 Q CA 1.088 56.883 55.803 -0.013 0.000 0.844 350 Q CB -0.057 28.674 28.738 -0.011 0.000 0.898 350 Q HN 0.421 nan 8.270 nan 0.000 0.426 351 I N 0.718 121.278 120.570 -0.017 0.000 2.252 351 I HA -0.262 3.908 4.170 0.000 0.000 0.245 351 I C 2.486 178.587 176.117 -0.027 0.000 1.102 351 I CA 1.032 62.320 61.300 -0.020 0.000 1.385 351 I CB -0.280 37.714 38.000 -0.010 0.000 1.064 351 I HN 0.316 nan 8.210 nan 0.000 0.414 352 E N 1.574 121.761 120.200 -0.022 0.000 2.086 352 E HA -0.338 4.012 4.350 0.000 0.000 0.200 352 E C 2.228 178.809 176.600 -0.032 0.000 1.012 352 E CA 1.832 58.217 56.400 -0.025 0.000 0.812 352 E CB -0.029 29.656 29.700 -0.025 0.000 0.743 352 E HN 0.328 nan 8.360 nan 0.000 0.453 353 K N 0.248 120.632 120.400 -0.027 0.000 2.026 353 K HA -0.150 4.170 4.320 0.000 0.000 0.208 353 K C 2.245 178.822 176.600 -0.039 0.000 1.048 353 K CA 1.535 57.806 56.287 -0.027 0.000 0.929 353 K CB -0.146 32.343 32.500 -0.020 0.000 0.713 353 K HN 0.188 nan 8.250 nan 0.000 0.439 354 I N 0.737 121.281 120.570 -0.043 0.000 2.179 354 I HA -0.319 3.851 4.170 0.000 0.000 0.242 354 I C 2.541 178.607 176.117 -0.085 0.000 1.088 354 I CA 1.351 62.617 61.300 -0.056 0.000 1.357 354 I CB -0.174 37.795 38.000 -0.052 0.000 1.051 354 I HN 0.277 nan 8.210 nan 0.000 0.409 355 M N -0.011 119.529 119.600 -0.100 0.000 2.132 355 M HA -0.179 4.301 4.480 0.000 0.000 0.263 355 M C 2.275 178.493 176.300 -0.136 0.000 1.065 355 M CA 1.711 56.913 55.300 -0.163 0.000 1.122 355 M CB -0.375 32.119 32.600 -0.177 0.000 1.365 355 M HN 0.105 nan 8.290 nan 0.000 0.411 356 K N -0.004 120.347 120.400 -0.082 0.000 2.148 356 K HA -0.175 4.145 4.320 0.000 0.000 0.204 356 K C 1.539 178.104 176.600 -0.058 0.000 1.050 356 K CA 1.429 57.680 56.287 -0.060 0.000 0.942 356 K CB -0.165 32.314 32.500 -0.036 0.000 0.724 356 K HN 0.233 nan 8.250 nan 0.000 0.446 357 D N 0.876 121.242 120.400 -0.056 0.000 2.084 357 D HA -0.137 4.503 4.640 0.000 0.000 0.196 357 D C 1.946 178.212 176.300 -0.058 0.000 0.985 357 D CA 1.207 55.178 54.000 -0.048 0.000 0.826 357 D CB 0.252 41.027 40.800 -0.041 0.000 0.978 357 D HN -0.070 nan 8.370 nan 0.000 0.456 358 R N -0.011 120.442 120.500 -0.080 0.000 2.073 358 R HA -0.047 4.293 4.340 0.000 0.000 0.234 358 R C 2.574 178.819 176.300 -0.091 0.000 1.134 358 R CA 0.766 56.813 56.100 -0.089 0.000 0.952 358 R CB -1.005 29.221 30.300 -0.123 0.000 0.850 358 R HN 0.369 nan 8.270 nan 0.000 0.433 359 L N -0.592 120.563 121.223 -0.113 0.000 2.156 359 L HA -0.001 4.339 4.340 0.000 0.000 0.208 359 L C 2.478 179.314 176.870 -0.057 0.000 1.095 359 L CA 1.137 55.920 54.840 -0.094 0.000 0.770 359 L CB -0.724 41.268 42.059 -0.111 0.000 0.914 359 L HN 0.291 nan 8.230 nan 0.000 0.439 360 G N -0.024 108.745 108.800 -0.051 0.000 2.408 360 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 360 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 360 G C 1.993 176.875 174.900 -0.030 0.000 1.150 360 G CA 1.046 46.124 45.100 -0.036 0.000 0.776 360 G HN 0.371 nan 8.290 nan 0.000 0.542 361 R N 0.125 120.604 120.500 -0.034 0.000 2.075 361 R HA 0.190 4.530 4.340 0.000 0.000 0.232 361 R C 2.422 178.706 176.300 -0.026 0.000 1.126 361 R CA 1.554 57.637 56.100 -0.028 0.000 0.963 361 R CB -1.211 29.071 30.300 -0.029 0.000 0.858 361 R HN 0.367 nan 8.270 nan 0.000 0.435 362 L N 1.056 122.261 121.223 -0.031 0.000 2.042 362 L HA -0.171 4.169 4.340 0.000 0.000 0.210 362 L C 2.675 179.533 176.870 -0.020 0.000 1.076 362 L CA 2.651 57.476 54.840 -0.025 0.000 0.749 362 L CB -0.644 41.397 42.059 -0.029 0.000 0.893 362 L HN 0.637 nan 8.230 nan 0.000 0.432 363 Q N -1.087 118.699 119.800 -0.024 0.000 2.124 363 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 363 Q C 2.080 178.071 176.000 -0.015 0.000 0.977 363 Q CA 1.682 57.472 55.803 -0.021 0.000 0.850 363 Q CB -0.161 28.560 28.738 -0.028 0.000 0.901 363 Q HN 0.621 nan 8.270 nan 0.000 0.429 364 A N 0.298 123.110 122.820 -0.014 0.000 1.972 364 A HA -0.171 4.149 4.320 0.000 0.000 0.219 364 A C 1.925 179.504 177.584 -0.009 0.000 1.169 364 A CA 1.909 53.940 52.037 -0.010 0.000 0.635 364 A CB -0.836 18.158 19.000 -0.011 0.000 0.810 364 A HN 0.640 nan 8.150 nan 0.000 0.446 365 E N -1.057 119.137 120.200 -0.010 0.000 2.447 365 E HA 0.137 4.487 4.350 0.000 0.000 0.195 365 E C 0.119 176.714 176.600 -0.008 0.000 1.028 365 E CA 0.554 56.948 56.400 -0.009 0.000 0.876 365 E CB 0.059 29.753 29.700 -0.010 0.000 0.885 365 E HN 0.471 nan 8.360 nan 0.000 0.500 366 D N 0.132 120.527 120.400 -0.008 0.000 2.386 366 D HA 0.081 4.721 4.640 0.000 0.000 0.247 366 D C -0.539 175.758 176.300 -0.005 0.000 1.336 366 D CA -0.177 53.819 54.000 -0.007 0.000 0.976 366 D CB 1.228 42.023 40.800 -0.007 0.000 1.257 366 D HN 0.130 nan 8.370 nan 0.000 0.570 367 D N 2.401 122.800 120.400 -0.002 0.000 2.392 367 D HA -0.104 4.536 4.640 0.000 0.000 0.228 367 D C 1.122 177.426 176.300 0.007 0.000 1.003 367 D CA 0.290 54.292 54.000 0.004 0.000 0.917 367 D CB -0.017 40.786 40.800 0.005 0.000 0.890 367 D HN 0.341 nan 8.370 nan 0.000 0.532 368 R N -0.115 120.387 120.500 0.002 0.000 2.275 368 R HA 0.245 4.585 4.340 0.000 0.000 0.199 368 R C 0.548 176.847 176.300 -0.002 0.000 0.989 368 R CA 0.085 56.188 56.100 0.004 0.000 1.016 368 R CB 0.188 30.488 30.300 -0.001 0.000 0.918 368 R HN 0.241 nan 8.270 nan 0.000 0.473 369 I N 1.142 121.705 120.570 -0.012 0.000 2.294 369 I HA 0.055 4.225 4.170 0.000 0.000 0.295 369 I C 1.367 177.449 176.117 -0.057 0.000 1.098 369 I CA -0.144 61.134 61.300 -0.037 0.000 1.277 369 I CB 1.506 39.485 38.000 -0.034 0.000 1.434 369 I HN 0.172 nan 8.210 nan 0.000 0.498 370 G N 4.304 113.044 108.800 -0.100 0.000 2.453 370 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 370 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 370 G C 0.142 174.782 174.900 -0.434 0.000 1.147 370 G CA 0.453 45.477 45.100 -0.127 0.000 0.802 370 G HN 0.554 nan 8.290 nan 0.000 0.535 371 D N -1.356 118.719 120.400 -0.541 0.000 2.837 371 D HA 0.474 5.114 4.640 0.000 0.000 0.220 371 D C -1.295 174.859 176.300 -0.244 0.000 1.236 371 D CA -0.399 53.293 54.000 -0.514 0.000 0.838 371 D CB 2.341 42.567 40.800 -0.957 0.000 1.647 371 D HN -0.098 nan 8.370 nan 0.000 0.486 372 V N 3.874 123.707 119.914 -0.134 0.000 2.483 372 V HA 0.729 4.849 4.120 0.000 0.000 0.297 372 V C -0.145 175.933 176.094 -0.027 0.000 1.027 372 V CA -0.617 61.649 62.300 -0.057 0.000 0.855 372 V CB 1.529 33.328 31.823 -0.039 0.000 0.995 372 V HN 0.675 nan 8.190 nan 0.000 0.424 373 R N 3.090 123.597 120.500 0.012 0.000 2.752 373 R HA 0.949 5.289 4.340 0.000 0.000 0.271 373 R C -0.098 176.245 176.300 0.070 0.000 1.026 373 R CA -0.318 55.799 56.100 0.029 0.000 0.901 373 R CB 2.053 32.368 30.300 0.025 0.000 1.243 373 R HN 1.351 nan 8.270 nan 0.000 0.463 374 G N 0.329 109.147 108.800 0.030 0.000 2.343 374 G HA2 0.104 4.064 3.960 0.000 0.000 0.562 374 G HA3 0.104 4.064 3.960 0.000 0.000 0.562 374 G C -1.590 173.277 174.900 -0.056 0.000 1.269 374 G CA -0.927 44.175 45.100 0.004 0.000 1.011 374 G HN 0.646 nan 8.290 nan 0.000 0.498 375 R N -0.761 119.684 120.500 -0.092 0.000 2.707 375 R HA 0.638 4.978 4.340 0.000 0.000 0.272 375 R C 0.777 177.027 176.300 -0.084 0.000 1.011 375 R CA 0.056 56.088 56.100 -0.113 0.000 0.893 375 R CB 1.672 31.857 30.300 -0.193 0.000 1.233 375 R HN 2.493 nan 8.270 nan 0.000 0.464 376 G N 1.241 110.003 108.800 -0.063 0.000 2.583 376 G HA2 -0.372 3.588 3.960 0.000 0.000 0.292 376 G HA3 -0.372 3.588 3.960 0.000 0.000 0.292 376 G C 0.196 175.085 174.900 -0.017 0.000 1.203 376 G CA 0.324 45.398 45.100 -0.043 0.000 0.987 376 G HN 0.774 nan 8.290 nan 0.000 0.554 377 A N -0.584 122.231 122.820 -0.009 0.000 2.640 377 A HA 0.693 5.013 4.320 0.000 0.000 0.282 377 A C 0.704 178.325 177.584 0.062 0.000 1.357 377 A CA 1.058 53.113 52.037 0.030 0.000 0.946 377 A CB -0.241 18.774 19.000 0.025 0.000 1.065 377 A HN 1.017 nan 8.150 nan 0.000 0.541 378 M N 1.569 121.183 119.600 0.023 0.000 2.066 378 M HA 0.426 4.906 4.480 0.000 0.000 0.264 378 M C -1.966 174.419 176.300 0.142 0.000 0.886 378 M CA -0.232 55.052 55.300 -0.026 0.000 0.810 378 M CB 0.202 32.582 32.600 -0.366 0.000 1.451 378 M HN 0.091 nan 8.290 nan 0.000 0.373 379 I N 2.097 122.930 120.570 0.438 0.000 2.689 379 I HA 0.851 5.021 4.170 0.000 0.000 0.299 379 I C -0.347 176.070 176.117 0.500 0.000 1.059 379 I CA -0.628 60.905 61.300 0.388 0.000 1.055 379 I CB 1.783 39.897 38.000 0.191 0.000 1.243 379 I HN 0.635 nan 8.210 nan 0.000 0.425 380 A N 6.456 129.475 122.820 0.331 0.000 2.587 380 A HA 0.927 5.247 4.320 0.000 0.000 0.293 380 A C -0.900 176.745 177.584 0.102 0.000 1.087 380 A CA -0.679 51.439 52.037 0.135 0.000 0.692 380 A CB 2.426 21.349 19.000 -0.128 0.000 1.291 380 A HN 0.743 nan 8.150 nan 0.000 0.407 381 M N 0.203 119.839 119.600 0.059 0.000 2.395 381 M HA 0.747 5.227 4.480 0.000 0.000 0.307 381 M C -0.766 175.496 176.300 -0.062 0.000 1.091 381 M CA -0.304 54.997 55.300 0.002 0.000 0.919 381 M CB 1.935 34.567 32.600 0.054 0.000 1.662 381 M HN 0.713 nan 8.290 nan 0.000 0.440 382 E N 3.752 123.882 120.200 -0.117 0.000 2.156 382 E HA 0.540 4.890 4.350 0.000 0.000 0.279 382 E C -1.709 174.845 176.600 -0.078 0.000 0.965 382 E CA -0.636 55.704 56.400 -0.099 0.000 0.789 382 E CB 1.327 30.945 29.700 -0.138 0.000 1.098 382 E HN 0.829 nan 8.360 nan 0.000 0.397 383 L N 5.369 126.582 121.223 -0.017 0.000 2.289 383 L HA 0.521 4.861 4.340 0.000 0.000 0.285 383 L C -0.264 176.628 176.870 0.036 0.000 1.049 383 L CA -0.888 53.951 54.840 -0.001 0.000 0.804 383 L CB 1.191 43.245 42.059 -0.008 0.000 1.195 383 L HN 0.439 nan 8.230 nan 0.000 0.428 384 V N -0.349 119.589 119.914 0.040 0.000 3.130 384 V HA 0.563 4.683 4.120 0.000 0.000 0.310 384 V C -0.555 175.557 176.094 0.029 0.000 1.158 384 V CA -1.313 61.022 62.300 0.057 0.000 1.029 384 V CB 1.958 33.855 31.823 0.122 0.000 1.057 384 V HN 0.490 nan 8.190 nan 0.000 0.436 385 K N 2.080 122.489 120.400 0.014 0.000 2.451 385 K HA 0.470 4.790 4.320 0.000 0.000 0.280 385 K C 0.520 177.124 176.600 0.006 0.000 1.020 385 K CA 0.686 56.974 56.287 0.002 0.000 1.008 385 K CB 0.907 33.401 32.500 -0.010 0.000 0.917 385 K HN 1.239 nan 8.250 nan 0.000 0.478 386 A N 1.583 124.405 122.820 0.003 0.000 2.566 386 A HA 0.346 4.666 4.320 0.000 0.000 0.245 386 A C 1.347 178.931 177.584 0.001 0.000 1.056 386 A CA 0.969 53.009 52.037 0.005 0.000 0.757 386 A CB -0.643 18.357 19.000 0.000 0.000 0.979 386 A HN 0.940 nan 8.150 nan 0.000 0.508 387 G N 1.549 110.352 108.800 0.006 0.000 2.176 387 G HA2 -0.111 3.849 3.960 0.000 0.000 0.253 387 G HA3 -0.111 3.849 3.960 0.000 0.000 0.253 387 G C 0.552 175.443 174.900 -0.016 0.000 0.979 387 G CA 1.118 46.215 45.100 -0.004 0.000 0.641 387 G HN 2.421 nan 8.290 nan 0.000 0.530 388 T N -3.767 110.780 114.554 -0.012 0.000 2.742 388 T HA 0.678 5.028 4.350 0.000 0.000 0.282 388 T C 0.876 175.555 174.700 -0.035 0.000 1.025 388 T CA 0.897 62.971 62.100 -0.045 0.000 1.020 388 T CB 1.566 70.402 68.868 -0.053 0.000 1.317 388 T HN 1.050 nan 8.240 nan 0.000 0.538 389 T N -2.087 112.398 114.554 -0.115 0.000 3.176 389 T HA 0.331 4.681 4.350 0.000 0.000 0.263 389 T C 0.012 174.643 174.700 -0.116 0.000 1.021 389 T CA -0.474 61.541 62.100 -0.141 0.000 0.905 389 T CB -0.566 68.048 68.868 -0.424 0.000 1.057 389 T HN 0.685 nan 8.240 nan 0.000 0.558 390 E N 3.352 123.500 120.200 -0.086 0.000 2.324 390 E HA 0.220 4.571 4.350 0.000 0.000 0.271 390 E C -2.474 174.097 176.600 -0.049 0.000 1.028 390 E CA -1.961 54.384 56.400 -0.091 0.000 0.890 390 E CB 0.504 30.164 29.700 -0.067 0.000 1.004 390 E HN 0.319 nan 8.360 nan 0.000 0.431 391 P HA -0.025 nan 4.420 nan 0.000 0.269 391 P C -0.650 176.660 177.300 0.017 0.000 1.209 391 P CA 0.081 63.184 63.100 0.004 0.000 0.776 391 P CB 0.515 32.225 31.700 0.018 0.000 0.876 392 D N 1.623 122.042 120.400 0.032 0.000 2.434 392 D HA 0.323 4.963 4.640 0.000 0.000 0.275 392 D C 0.961 177.273 176.300 0.020 0.000 1.172 392 D CA -0.556 53.455 54.000 0.019 0.000 0.916 392 D CB 0.313 41.118 40.800 0.009 0.000 1.041 392 D HN 0.200 nan 8.370 nan 0.000 0.501 393 A N 2.437 125.275 122.820 0.030 0.000 1.969 393 A HA -0.145 4.175 4.320 0.000 0.000 0.218 393 A C 1.708 179.292 177.584 -0.000 0.000 1.169 393 A CA 1.081 53.131 52.037 0.022 0.000 0.635 393 A CB 0.040 19.063 19.000 0.037 0.000 0.810 393 A HN 0.353 nan 8.150 nan 0.000 0.445 394 D N -0.326 120.074 120.400 -0.000 0.000 2.117 394 D HA -0.138 4.502 4.640 0.000 0.000 0.197 394 D C 1.833 178.122 176.300 -0.019 0.000 0.987 394 D CA 1.306 55.300 54.000 -0.010 0.000 0.829 394 D CB -0.401 40.395 40.800 -0.007 0.000 0.961 394 D HN 0.373 nan 8.370 nan 0.000 0.460 395 L N 0.845 122.058 121.223 -0.017 0.000 2.056 395 L HA -0.113 4.227 4.340 0.000 0.000 0.207 395 L C 2.127 178.974 176.870 -0.038 0.000 1.078 395 L CA 1.735 56.560 54.840 -0.024 0.000 0.749 395 L CB -1.010 41.039 42.059 -0.017 0.000 0.901 395 L HN -0.055 nan 8.230 nan 0.000 0.433 396 T N -0.188 114.344 114.554 -0.037 0.000 2.665 396 T HA -0.242 4.108 4.350 0.000 0.000 0.268 396 T C 1.887 176.541 174.700 -0.077 0.000 1.035 396 T CA 2.005 64.070 62.100 -0.058 0.000 1.151 396 T CB -0.224 68.615 68.868 -0.049 0.000 0.862 396 T HN 0.362 nan 8.240 nan 0.000 0.438 397 K N 0.966 121.330 120.400 -0.061 0.000 2.057 397 K HA 0.041 4.361 4.320 0.000 0.000 0.207 397 K C 2.686 179.234 176.600 -0.086 0.000 1.049 397 K CA 1.187 57.433 56.287 -0.067 0.000 0.931 397 K CB -0.274 32.201 32.500 -0.041 0.000 0.714 397 K HN 0.301 nan 8.250 nan 0.000 0.440 398 A N 1.287 124.066 122.820 -0.069 0.000 1.930 398 A HA -0.130 4.190 4.320 0.000 0.000 0.217 398 A C 2.061 179.589 177.584 -0.094 0.000 1.175 398 A CA 0.983 52.979 52.037 -0.068 0.000 0.627 398 A CB -0.440 18.533 19.000 -0.045 0.000 0.815 398 A HN 0.208 nan 8.150 nan 0.000 0.443 399 L N -0.097 121.070 121.223 -0.095 0.000 2.017 399 L HA -0.153 4.187 4.340 0.000 0.000 0.208 399 L C 2.452 179.215 176.870 -0.179 0.000 1.073 399 L CA 2.071 56.849 54.840 -0.104 0.000 0.745 399 L CB -1.061 40.950 42.059 -0.079 0.000 0.894 399 L HN 0.467 nan 8.230 nan 0.000 0.432 400 C N -0.557 118.599 119.300 -0.240 0.000 2.429 400 C HA -0.079 4.381 4.460 0.000 0.000 0.277 400 C C 2.990 177.524 174.990 -0.760 0.000 1.262 400 C CA 0.619 59.367 59.018 -0.451 0.000 1.733 400 C CB -1.576 25.959 27.740 -0.342 0.000 2.010 400 C HN 0.714 nan 8.230 nan 0.000 0.483 401 A N 0.828 123.399 122.820 -0.415 0.000 1.902 401 A HA 0.037 4.357 4.320 0.000 0.000 0.217 401 A C 2.401 179.873 177.584 -0.186 0.000 1.181 401 A CA 2.143 54.021 52.037 -0.266 0.000 0.623 401 A CB -1.247 17.691 19.000 -0.103 0.000 0.818 401 A HN 0.553 nan 8.150 nan 0.000 0.443 402 G N -0.589 108.119 108.800 -0.153 0.000 2.418 402 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 402 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 402 G C 1.751 176.606 174.900 -0.075 0.000 1.158 402 G CA 1.439 46.488 45.100 -0.086 0.000 0.771 402 G HN 0.796 nan 8.290 nan 0.000 0.545 403 A N 0.606 123.350 122.820 -0.126 0.000 1.902 403 A HA -0.072 4.248 4.320 0.000 0.000 0.217 403 A C 2.045 179.652 177.584 0.037 0.000 1.181 403 A CA 1.820 53.823 52.037 -0.057 0.000 0.623 403 A CB -0.813 18.144 19.000 -0.073 0.000 0.818 403 A HN 0.602 nan 8.150 nan 0.000 0.443 404 H N -0.727 118.331 119.070 -0.020 0.000 2.353 404 H HA -0.010 4.546 4.556 0.000 0.000 0.300 404 H C 2.461 177.780 175.328 -0.015 0.000 1.090 404 H CA 0.706 56.742 56.048 -0.021 0.000 1.327 404 H CB -0.027 29.719 29.762 -0.026 0.000 1.383 404 H HN 0.561 nan 8.280 nan 0.000 0.508 405 A N 1.032 123.913 122.820 0.100 0.000 2.019 405 A HA -0.026 4.294 4.320 0.000 0.000 0.219 405 A C 2.241 179.841 177.584 0.027 0.000 1.164 405 A CA 1.305 53.370 52.037 0.047 0.000 0.644 405 A CB -0.435 18.577 19.000 0.020 0.000 0.805 405 A HN 0.458 nan 8.150 nan 0.000 0.449 406 A N -1.716 121.121 122.820 0.027 0.000 2.379 406 A HA 0.463 4.783 4.320 0.000 0.000 0.236 406 A C 1.438 179.036 177.584 0.024 0.000 1.272 406 A CA 0.874 52.920 52.037 0.016 0.000 0.886 406 A CB -0.885 18.121 19.000 0.011 0.000 0.962 406 A HN 1.845 nan 8.150 nan 0.000 0.504 407 G N -1.061 107.761 108.800 0.037 0.000 2.171 407 G HA2 -0.118 3.842 3.960 0.000 0.000 0.238 407 G HA3 -0.118 3.842 3.960 0.000 0.000 0.238 407 G C -0.193 174.734 174.900 0.045 0.000 1.039 407 G CA 0.127 45.247 45.100 0.033 0.000 0.759 407 G HN 0.928 nan 8.290 nan 0.000 0.501 408 V N 0.978 120.935 119.914 0.072 0.000 2.531 408 V HA 0.524 4.644 4.120 0.000 0.000 0.301 408 V C 0.586 176.756 176.094 0.126 0.000 1.034 408 V CA -0.891 61.458 62.300 0.082 0.000 0.865 408 V CB 1.915 33.786 31.823 0.081 0.000 0.995 408 V HN 0.315 nan 8.190 nan 0.000 0.424 409 I N 5.222 125.829 120.570 0.062 0.000 2.308 409 I HA 0.407 4.577 4.170 0.000 0.000 0.293 409 I C -0.320 175.829 176.117 0.053 0.000 1.078 409 I CA 0.032 61.341 61.300 0.014 0.000 1.292 409 I CB 1.207 39.179 38.000 -0.047 0.000 1.423 409 I HN 0.371 nan 8.210 nan 0.000 0.493 410 V N 8.125 128.115 119.914 0.128 0.000 2.841 410 V HA 0.557 4.677 4.120 0.000 0.000 0.310 410 V C -0.689 175.423 176.094 0.031 0.000 1.090 410 V CA -0.510 61.799 62.300 0.015 0.000 0.930 410 V CB 2.456 34.243 31.823 -0.059 0.000 1.014 410 V HN 0.503 nan 8.190 nan 0.000 0.425 411 L N 4.710 125.855 121.223 -0.129 0.000 2.322 411 L HA 0.798 5.138 4.340 0.000 0.000 0.269 411 L C 0.232 176.965 176.870 -0.228 0.000 1.012 411 L CA -0.498 54.266 54.840 -0.128 0.000 0.815 411 L CB 2.204 44.186 42.059 -0.129 0.000 1.295 411 L HN 0.806 nan 8.230 nan 0.000 0.438 412 S N -0.504 115.092 115.700 -0.174 0.000 2.726 412 S HA 0.881 5.351 4.470 0.000 0.000 0.308 412 S C -0.416 174.074 174.600 -0.184 0.000 1.115 412 S CA -0.553 57.527 58.200 -0.200 0.000 0.965 412 S CB 2.041 65.160 63.200 -0.134 0.000 1.145 412 S HN 0.958 nan 8.310 nan 0.000 0.532 413 C N -2.365 116.831 119.300 -0.174 0.000 3.260 413 C HA 0.985 5.445 4.460 0.000 0.000 0.366 413 C C 0.118 175.064 174.990 -0.075 0.000 1.537 413 C CA -0.109 58.836 59.018 -0.123 0.000 1.160 413 C CB 0.257 27.899 27.740 -0.164 0.000 1.760 413 C HN 2.600 nan 8.230 nan 0.000 0.432 414 G N -0.149 108.633 108.800 -0.030 0.000 2.742 414 G HA2 0.322 4.282 3.960 0.000 0.000 0.686 414 G HA3 0.322 4.282 3.960 0.000 0.000 0.686 414 G C -0.083 174.818 174.900 0.003 0.000 1.220 414 G CA 0.205 45.308 45.100 0.005 0.000 0.783 414 G HN 1.617 nan 8.290 nan 0.000 0.646 415 T N 0.774 115.314 114.554 -0.024 0.000 2.737 415 T HA -0.163 4.187 4.350 0.000 0.000 0.269 415 T C 1.592 176.056 174.700 -0.393 0.000 1.040 415 T CA 2.713 64.689 62.100 -0.206 0.000 1.142 415 T CB -0.206 68.516 68.868 -0.244 0.000 0.861 415 T HN 0.526 nan 8.240 nan 0.000 0.456 416 Y N -0.064 120.316 120.300 0.134 0.000 2.555 416 Y HA 0.468 5.018 4.550 0.000 0.000 0.259 416 Y C 1.685 177.614 175.900 0.049 0.000 1.179 416 Y CA -0.696 57.458 58.100 0.091 0.000 1.230 416 Y CB -0.200 38.323 38.460 0.105 0.000 1.146 416 Y HN 0.230 nan 8.280 nan 0.000 0.526 417 G N 1.940 110.800 108.800 0.100 0.000 2.225 417 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 417 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 417 G C 0.437 175.360 174.900 0.038 0.000 1.024 417 G CA 0.699 45.824 45.100 0.042 0.000 0.784 417 G HN 0.555 nan 8.290 nan 0.000 0.507 418 N N -1.028 117.713 118.700 0.068 0.000 2.365 418 N HA 0.268 5.008 4.740 0.000 0.000 0.257 418 N C -0.318 175.197 175.510 0.009 0.000 1.287 418 N CA 0.054 53.133 53.050 0.048 0.000 0.882 418 N CB 0.789 39.335 38.487 0.098 0.000 1.250 418 N HN 0.258 nan 8.380 nan 0.000 0.507 419 V N 1.058 120.948 119.914 -0.040 0.000 2.409 419 V HA 0.375 4.495 4.120 0.000 0.000 0.291 419 V C -0.049 175.922 176.094 -0.204 0.000 1.020 419 V CA -0.892 61.342 62.300 -0.111 0.000 0.848 419 V CB 1.911 33.659 31.823 -0.126 0.000 0.990 419 V HN -0.042 nan 8.190 nan 0.000 0.430 420 V N 6.784 126.563 119.914 -0.224 0.000 2.406 420 V HA 0.473 4.593 4.120 0.000 0.000 0.272 420 V C 0.420 176.183 176.094 -0.551 0.000 1.043 420 V CA -0.540 61.545 62.300 -0.358 0.000 0.915 420 V CB 1.070 32.724 31.823 -0.283 0.000 0.988 420 V HN 1.006 nan 8.190 nan 0.000 0.466 421 R N 3.678 123.741 120.500 -0.729 0.000 2.720 421 R HA 0.787 5.128 4.340 0.000 0.000 0.272 421 R C -1.613 174.181 176.300 -0.844 0.000 0.991 421 R CA -0.680 54.925 56.100 -0.825 0.000 1.010 421 R CB 1.407 30.974 30.300 -1.223 0.000 1.141 421 R HN 0.371 nan 8.270 nan 0.000 0.494 422 F N 1.711 121.619 119.950 -0.070 0.000 2.499 422 F HA 0.404 4.931 4.527 0.000 0.000 0.333 422 F C -0.318 175.567 175.800 0.141 0.000 1.138 422 F CA -0.809 57.210 58.000 0.032 0.000 0.945 422 F CB 1.877 40.894 39.000 0.028 0.000 1.181 422 F HN 0.259 nan 8.300 nan 0.000 0.435 423 L N 5.822 127.177 121.223 0.220 0.000 2.732 423 L HA 0.312 4.652 4.340 0.000 0.000 0.246 423 L C -2.413 174.527 176.870 0.116 0.000 1.407 423 L CA -1.714 53.236 54.840 0.183 0.000 0.861 423 L CB 0.638 42.795 42.059 0.163 0.000 1.161 423 L HN 0.258 nan 8.230 nan 0.000 0.510 424 P HA 0.150 nan 4.420 nan 0.000 0.269 424 P C -2.557 174.768 177.300 0.041 0.000 1.215 424 P CA -1.160 61.985 63.100 0.075 0.000 0.780 424 P CB 0.046 31.790 31.700 0.073 0.000 0.898 425 P HA 0.128 nan 4.420 nan 0.000 0.272 425 P C 0.938 178.238 177.300 0.000 0.000 1.223 425 P CA -0.065 63.034 63.100 -0.000 0.000 0.784 425 P CB 0.814 32.500 31.700 -0.022 0.000 0.923 426 L N 1.415 122.636 121.223 -0.003 0.000 2.622 426 L HA -0.083 4.257 4.340 0.000 0.000 0.233 426 L C 1.964 178.831 176.870 -0.004 0.000 1.156 426 L CA 1.098 55.936 54.840 -0.003 0.000 0.866 426 L CB -0.762 41.294 42.059 -0.004 0.000 0.980 426 L HN 0.444 nan 8.230 nan 0.000 0.448 427 S N -0.921 114.773 115.700 -0.010 0.000 2.575 427 S HA 0.112 4.582 4.470 0.000 0.000 0.215 427 S C 0.692 175.286 174.600 -0.011 0.000 0.966 427 S CA -0.409 57.785 58.200 -0.010 0.000 0.911 427 S CB -0.243 62.941 63.200 -0.026 0.000 0.780 427 S HN 0.289 nan 8.310 nan 0.000 0.514 428 I N 2.588 123.153 120.570 -0.008 0.000 2.634 428 I HA 0.433 4.603 4.170 0.000 0.000 0.284 428 I C 0.878 176.995 176.117 -0.000 0.000 1.124 428 I CA -0.300 60.997 61.300 -0.004 0.000 1.417 428 I CB 0.610 38.612 38.000 0.003 0.000 1.396 428 I HN 0.289 nan 8.210 nan 0.000 0.571 429 G N 4.391 113.192 108.800 0.002 0.000 2.503 429 G HA2 0.055 4.015 3.960 0.000 0.000 0.257 429 G HA3 0.055 4.015 3.960 0.000 0.000 0.257 429 G C 0.415 175.315 174.900 -0.001 0.000 1.214 429 G CA -0.330 44.772 45.100 0.002 0.000 0.839 429 G HN 0.755 nan 8.290 nan 0.000 0.559 430 D N 0.587 120.984 120.400 -0.004 0.000 2.158 430 D HA -0.115 4.525 4.640 0.000 0.000 0.197 430 D C 1.825 178.120 176.300 -0.008 0.000 0.995 430 D CA 1.250 55.245 54.000 -0.009 0.000 0.846 430 D CB 0.103 40.897 40.800 -0.010 0.000 0.941 430 D HN 0.390 nan 8.370 nan 0.000 0.456 431 D N -0.057 120.341 120.400 -0.004 0.000 2.117 431 D HA -0.061 4.579 4.640 0.000 0.000 0.198 431 D C 2.313 178.614 176.300 0.001 0.000 0.982 431 D CA 0.314 54.313 54.000 -0.002 0.000 0.828 431 D CB -0.299 40.502 40.800 0.001 0.000 0.967 431 D HN 0.226 nan 8.370 nan 0.000 0.464 432 L N 0.117 121.343 121.223 0.004 0.000 2.093 432 L HA -0.112 4.228 4.340 0.000 0.000 0.208 432 L C 2.298 179.173 176.870 0.009 0.000 1.085 432 L CA 0.375 55.221 54.840 0.009 0.000 0.755 432 L CB -0.217 41.849 42.059 0.012 0.000 0.904 432 L HN 0.092 nan 8.230 nan 0.000 0.435 433 L N 0.013 121.237 121.223 0.002 0.000 2.017 433 L HA -0.189 4.151 4.340 0.000 0.000 0.208 433 L C 2.224 179.082 176.870 -0.020 0.000 1.073 433 L CA 1.797 56.635 54.840 -0.004 0.000 0.745 433 L CB -0.805 41.245 42.059 -0.015 0.000 0.894 433 L HN 0.224 nan 8.230 nan 0.000 0.432 434 N N -0.188 118.498 118.700 -0.023 0.000 2.166 434 N HA -0.229 4.511 4.740 0.000 0.000 0.186 434 N C 1.803 177.303 175.510 -0.017 0.000 1.019 434 N CA 1.480 54.512 53.050 -0.030 0.000 0.856 434 N CB -0.056 38.416 38.487 -0.025 0.000 0.993 434 N HN 0.580 nan 8.380 nan 0.000 0.426 435 E N 0.323 120.521 120.200 -0.004 0.000 2.051 435 E HA -0.117 4.233 4.350 0.000 0.000 0.192 435 E C 1.960 178.569 176.600 0.015 0.000 0.991 435 E CA 1.209 57.613 56.400 0.006 0.000 0.799 435 E CB -0.248 29.459 29.700 0.012 0.000 0.748 435 E HN 0.325 nan 8.360 nan 0.000 0.449 436 G N 1.282 110.096 108.800 0.024 0.000 2.440 436 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 436 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 436 G C 1.579 176.509 174.900 0.051 0.000 1.154 436 G CA 0.863 45.992 45.100 0.049 0.000 0.767 436 G HN 0.219 nan 8.290 nan 0.000 0.552 437 L N 0.335 121.561 121.223 0.005 0.000 2.093 437 L HA -0.043 4.297 4.340 0.000 0.000 0.208 437 L C 2.515 179.378 176.870 -0.011 0.000 1.085 437 L CA 0.993 55.813 54.840 -0.032 0.000 0.755 437 L CB -0.390 41.595 42.059 -0.123 0.000 0.904 437 L HN 0.088 nan 8.230 nan 0.000 0.435 438 D N -0.131 120.264 120.400 -0.009 0.000 2.123 438 D HA -0.164 4.476 4.640 0.000 0.000 0.196 438 D C 2.328 178.633 176.300 0.007 0.000 0.992 438 D CA 1.141 55.139 54.000 -0.004 0.000 0.833 438 D CB -0.271 40.527 40.800 -0.003 0.000 0.954 438 D HN 0.082 nan 8.370 nan 0.000 0.455 439 V N 1.203 121.128 119.914 0.018 0.000 2.287 439 V HA -0.217 3.903 4.120 0.000 0.000 0.248 439 V C 2.568 178.677 176.094 0.024 0.000 1.053 439 V CA 1.048 63.361 62.300 0.021 0.000 1.027 439 V CB -0.336 31.505 31.823 0.029 0.000 0.646 439 V HN 0.241 nan 8.190 nan 0.000 0.447 440 L N -0.305 120.945 121.223 0.046 0.000 2.017 440 L HA -0.183 4.157 4.340 0.000 0.000 0.208 440 L C 2.564 179.453 176.870 0.031 0.000 1.073 440 L CA 1.978 56.852 54.840 0.057 0.000 0.745 440 L CB -1.311 40.833 42.059 0.143 0.000 0.894 440 L HN 0.484 nan 8.230 nan 0.000 0.432 441 E N -0.124 120.088 120.200 0.020 0.000 2.049 441 E HA -0.263 4.087 4.350 0.000 0.000 0.198 441 E C 1.987 178.588 176.600 0.001 0.000 1.007 441 E CA 1.629 58.032 56.400 0.005 0.000 0.809 441 E CB 0.034 29.731 29.700 -0.006 0.000 0.749 441 E HN 0.551 nan 8.360 nan 0.000 0.450 442 E N -0.037 120.164 120.200 0.001 0.000 2.077 442 E HA -0.167 4.184 4.350 0.000 0.000 0.193 442 E C 2.182 178.779 176.600 -0.005 0.000 0.989 442 E CA 1.133 57.531 56.400 -0.002 0.000 0.800 442 E CB 0.067 29.766 29.700 -0.001 0.000 0.746 442 E HN 0.087 nan 8.360 nan 0.000 0.452 443 V N 1.209 121.120 119.914 -0.006 0.000 2.358 443 V HA -0.213 3.907 4.120 0.000 0.000 0.246 443 V C 2.228 178.313 176.094 -0.015 0.000 1.047 443 V CA 1.169 63.461 62.300 -0.014 0.000 1.035 443 V CB -0.309 31.500 31.823 -0.023 0.000 0.658 443 V HN 0.217 nan 8.190 nan 0.000 0.452 444 L N 0.085 121.303 121.223 -0.009 0.000 2.046 444 L HA -0.108 4.232 4.340 0.000 0.000 0.208 444 L C 2.570 179.435 176.870 -0.009 0.000 1.077 444 L CA 1.863 56.698 54.840 -0.009 0.000 0.747 444 L CB -0.666 41.392 42.059 -0.001 0.000 0.896 444 L HN 0.161 nan 8.230 nan 0.000 0.432 445 R N -0.285 120.210 120.500 -0.007 0.000 2.073 445 R HA -0.034 4.306 4.340 0.000 0.000 0.234 445 R C 1.270 177.565 176.300 -0.009 0.000 1.134 445 R CA 0.846 56.941 56.100 -0.008 0.000 0.952 445 R CB -0.878 29.418 30.300 -0.007 0.000 0.850 445 R HN 0.529 nan 8.270 nan 0.000 0.433 446 G N 0.000 108.794 108.800 -0.009 0.000 5.446 446 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 446 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 446 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 446 G HN 0.000 nan 8.290 nan 0.000 0.925