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 2h2s_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR AGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLYSA ILARTLAKQE A 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.291 176.300 -0.015 0.000 0.893 18 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 18 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 19 R N 2.212 122.704 120.500 -0.013 0.000 2.293 19 R HA -0.262 4.077 4.340 -0.002 0.000 0.270 19 R C 1.846 178.137 176.300 -0.015 0.000 1.192 19 R CA 2.753 58.845 56.100 -0.012 0.000 1.017 19 R CB -0.749 29.544 30.300 -0.011 0.000 0.887 19 R HN 0.574 nan 8.270 nan 0.000 0.480 20 Q N -0.704 119.085 119.800 -0.018 0.000 2.020 20 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 20 Q C 1.903 177.889 176.000 -0.024 0.000 0.982 20 Q CA 1.768 57.557 55.803 -0.023 0.000 0.838 20 Q CB -0.342 28.378 28.738 -0.030 0.000 0.899 20 Q HN 0.372 nan 8.270 nan 0.000 0.423 21 L N 1.384 122.592 121.223 -0.024 0.000 1.965 21 L HA -0.291 4.047 4.340 -0.002 0.000 0.226 21 L C 2.167 179.028 176.870 -0.016 0.000 1.083 21 L CA 2.031 56.857 54.840 -0.022 0.000 0.790 21 L CB -1.068 40.980 42.059 -0.019 0.000 0.898 21 L HN 0.431 nan 8.230 nan 0.000 0.439 22 I N -0.503 120.059 120.570 -0.013 0.000 2.227 22 I HA -0.354 3.814 4.170 -0.002 0.000 0.250 22 I C 2.687 178.798 176.117 -0.010 0.000 1.087 22 I CA 2.018 63.312 61.300 -0.010 0.000 1.352 22 I CB -1.678 36.316 38.000 -0.009 0.000 1.043 22 I HN 0.456 nan 8.210 nan 0.000 0.425 23 R N 1.043 121.536 120.500 -0.012 0.000 2.062 23 R HA -0.119 4.219 4.340 -0.002 0.000 0.229 23 R C 2.324 178.617 176.300 -0.011 0.000 1.128 23 R CA 1.374 57.467 56.100 -0.012 0.000 0.960 23 R CB -0.309 29.983 30.300 -0.013 0.000 0.855 23 R HN 0.470 nan 8.270 nan 0.000 0.432 24 Q N 0.021 119.812 119.800 -0.015 0.000 1.993 24 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 24 Q C 2.168 178.164 176.000 -0.007 0.000 0.984 24 Q CA 1.780 57.575 55.803 -0.014 0.000 0.837 24 Q CB -0.272 28.450 28.738 -0.025 0.000 0.902 24 Q HN 0.299 nan 8.270 nan 0.000 0.423 25 L N 0.548 121.766 121.223 -0.008 0.000 1.951 25 L HA -0.279 4.060 4.340 -0.002 0.000 0.222 25 L C 2.413 179.281 176.870 -0.004 0.000 1.078 25 L CA 1.427 56.265 54.840 -0.004 0.000 0.778 25 L CB -0.878 41.178 42.059 -0.005 0.000 0.893 25 L HN 0.297 nan 8.230 nan 0.000 0.436 26 L N -0.452 120.768 121.223 -0.005 0.000 2.563 26 L HA -0.209 4.129 4.340 -0.002 0.000 0.230 26 L C 2.233 179.101 176.870 -0.004 0.000 1.162 26 L CA 0.863 55.699 54.840 -0.005 0.000 0.812 26 L CB -0.314 41.742 42.059 -0.006 0.000 0.935 26 L HN 0.343 nan 8.230 nan 0.000 0.451 27 E N -1.079 119.120 120.200 -0.003 0.000 2.490 27 E HA 0.088 4.437 4.350 -0.002 0.000 0.209 27 E C 0.658 177.260 176.600 0.003 0.000 0.971 27 E CA -0.160 56.240 56.400 -0.001 0.000 0.988 27 E CB 0.324 30.023 29.700 -0.001 0.000 1.029 27 E HN 0.343 nan 8.360 nan 0.000 0.496 28 R N 2.038 122.541 120.500 0.004 0.000 2.705 28 R HA -0.141 4.197 4.340 -0.002 0.000 0.264 28 R C -0.049 176.254 176.300 0.006 0.000 0.988 28 R CA 0.769 56.874 56.100 0.009 0.000 1.103 28 R CB 0.150 30.455 30.300 0.008 0.000 0.950 28 R HN -0.100 nan 8.270 nan 0.000 0.427 29 D N 1.723 122.129 120.400 0.010 0.000 2.802 29 D HA -0.179 4.459 4.640 -0.002 0.000 0.229 29 D C -1.329 174.972 176.300 0.001 0.000 1.203 29 D CA 1.330 55.332 54.000 0.003 0.000 0.712 29 D CB -0.444 40.349 40.800 -0.010 0.000 0.973 29 D HN 0.440 nan 8.370 nan 0.000 0.407 30 K N 1.255 121.660 120.400 0.008 0.000 2.687 30 K HA 0.257 4.575 4.320 -0.002 0.000 0.197 30 K C -0.560 176.048 176.600 0.013 0.000 1.049 30 K CA -0.563 55.728 56.287 0.007 0.000 1.030 30 K CB 1.297 33.801 32.500 0.006 0.000 1.261 30 K HN 0.008 nan 8.250 nan 0.000 0.565 31 T N 3.098 117.660 114.554 0.013 0.000 2.806 31 T HA 0.242 4.591 4.350 -0.002 0.000 0.290 31 T C -2.410 172.302 174.700 0.020 0.000 0.966 31 T CA -1.562 60.550 62.100 0.020 0.000 1.060 31 T CB 0.915 69.796 68.868 0.021 0.000 0.927 31 T HN 0.165 nan 8.240 nan 0.000 0.485 32 P HA -0.017 nan 4.420 nan 0.000 0.255 32 P C 1.137 178.453 177.300 0.026 0.000 1.161 32 P CA 0.119 63.233 63.100 0.023 0.000 0.768 32 P CB 0.274 31.990 31.700 0.027 0.000 0.746 33 L N 3.900 125.136 121.223 0.021 0.000 2.103 33 L HA -0.345 3.994 4.340 -0.002 0.000 0.215 33 L C 1.925 178.824 176.870 0.048 0.000 1.080 33 L CA 2.290 57.147 54.840 0.028 0.000 0.764 33 L CB -0.484 41.581 42.059 0.011 0.000 0.890 33 L HN 0.433 nan 8.230 nan 0.000 0.435 34 A N -0.292 122.546 122.820 0.030 0.000 1.898 34 A HA -0.193 4.125 4.320 -0.002 0.000 0.216 34 A C 1.974 179.596 177.584 0.063 0.000 1.181 34 A CA 1.717 53.777 52.037 0.038 0.000 0.620 34 A CB -0.656 18.350 19.000 0.009 0.000 0.819 34 A HN 0.432 nan 8.150 nan 0.000 0.442 35 I N 0.174 120.773 120.570 0.048 0.000 2.335 35 I HA -0.250 3.918 4.170 -0.002 0.000 0.251 35 I C 2.355 178.497 176.117 0.043 0.000 1.129 35 I CA 1.021 62.347 61.300 0.044 0.000 1.402 35 I CB -0.369 37.656 38.000 0.040 0.000 1.069 35 I HN 0.305 nan 8.210 nan 0.000 0.424 36 L N -1.375 119.880 121.223 0.054 0.000 1.973 36 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 36 L C 2.453 179.352 176.870 0.048 0.000 1.073 36 L CA 1.457 56.325 54.840 0.047 0.000 0.746 36 L CB -0.929 41.162 42.059 0.053 0.000 0.891 36 L HN 0.159 nan 8.230 nan 0.000 0.433 37 F N 0.080 119.999 119.950 -0.053 0.000 2.323 37 F HA -0.295 4.231 4.527 -0.003 0.000 0.301 37 F C 2.365 178.100 175.800 -0.107 0.000 1.060 37 F CA 1.282 59.237 58.000 -0.076 0.000 1.398 37 F CB 0.049 38.993 39.000 -0.094 0.000 1.075 37 F HN 0.062 nan 8.300 nan 0.000 0.540 38 M N -0.259 119.330 119.600 -0.018 0.000 2.216 38 M HA 0.071 4.550 4.480 -0.002 0.000 0.264 38 M C 2.636 178.857 176.300 -0.131 0.000 1.080 38 M CA 1.328 56.567 55.300 -0.103 0.000 1.153 38 M CB -1.787 30.796 32.600 -0.028 0.000 1.356 38 M HN 0.215 nan 8.290 nan 0.000 0.432 39 A N 0.498 123.272 122.820 -0.076 0.000 1.986 39 A HA -0.074 4.244 4.320 -0.002 0.000 0.220 39 A C 2.379 179.900 177.584 -0.105 0.000 1.171 39 A CA 2.182 54.182 52.037 -0.061 0.000 0.640 39 A CB -0.846 18.143 19.000 -0.019 0.000 0.811 39 A HN 0.482 nan 8.150 nan 0.000 0.451 40 A N -0.947 121.767 122.820 -0.177 0.000 1.898 40 A HA 0.041 4.360 4.320 -0.002 0.000 0.216 40 A C 2.338 179.763 177.584 -0.265 0.000 1.181 40 A CA 1.683 53.583 52.037 -0.229 0.000 0.620 40 A CB -0.988 17.812 19.000 -0.334 0.000 0.819 40 A HN 0.786 nan 8.150 nan 0.000 0.442 41 V N -0.277 119.421 119.914 -0.360 0.000 2.379 41 V HA -0.159 3.959 4.120 -0.002 0.000 0.245 41 V C 2.405 178.414 176.094 -0.142 0.000 1.044 41 V CA 2.181 64.318 62.300 -0.271 0.000 1.036 41 V CB -0.400 31.246 31.823 -0.295 0.000 0.664 41 V HN 0.313 nan 8.190 nan 0.000 0.453 42 V N 1.248 121.088 119.914 -0.122 0.000 2.231 42 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 42 V C 2.753 178.803 176.094 -0.073 0.000 1.058 42 V CA 2.517 64.767 62.300 -0.082 0.000 1.022 42 V CB -1.801 29.981 31.823 -0.068 0.000 0.640 42 V HN 0.641 nan 8.190 nan 0.000 0.445 43 G N -0.510 108.248 108.800 -0.070 0.000 2.553 43 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.218 43 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.218 43 G C 1.661 176.539 174.900 -0.037 0.000 1.195 43 G CA 1.854 46.926 45.100 -0.046 0.000 0.779 43 G HN 0.480 nan 8.290 nan 0.000 0.577 44 T N 1.360 115.884 114.554 -0.051 0.000 2.685 44 T HA -0.124 4.224 4.350 -0.002 0.000 0.268 44 T C 2.397 177.084 174.700 -0.023 0.000 1.034 44 T CA 1.322 63.406 62.100 -0.027 0.000 1.149 44 T CB -0.229 68.612 68.868 -0.045 0.000 0.860 44 T HN 0.186 nan 8.240 nan 0.000 0.449 45 L N 0.449 121.645 121.223 -0.045 0.000 2.023 45 L HA -0.037 4.301 4.340 -0.002 0.000 0.205 45 L C 2.675 179.502 176.870 -0.072 0.000 1.073 45 L CA 0.871 55.677 54.840 -0.057 0.000 0.745 45 L CB -0.743 41.276 42.059 -0.067 0.000 0.900 45 L HN 0.115 nan 8.230 nan 0.000 0.435 46 V N 0.476 120.349 119.914 -0.068 0.000 2.688 46 V HA -0.220 3.899 4.120 -0.002 0.000 0.256 46 V C 2.440 178.508 176.094 -0.043 0.000 1.084 46 V CA 1.803 64.061 62.300 -0.070 0.000 1.103 46 V CB -1.274 30.519 31.823 -0.052 0.000 0.688 46 V HN 0.588 nan 8.190 nan 0.000 0.480 47 G N -0.085 108.706 108.800 -0.015 0.000 2.496 47 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.214 47 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.214 47 G C 1.481 176.375 174.900 -0.010 0.000 1.234 47 G CA 0.709 45.827 45.100 0.029 0.000 0.807 47 G HN 0.429 nan 8.290 nan 0.000 0.543 48 L N 0.992 122.196 121.223 -0.032 0.000 2.064 48 L HA -0.236 4.102 4.340 -0.002 0.000 0.216 48 L C 3.383 180.155 176.870 -0.164 0.000 1.077 48 L CA 1.434 56.210 54.840 -0.105 0.000 0.766 48 L CB -0.505 41.513 42.059 -0.068 0.000 0.890 48 L HN 0.340 nan 8.230 nan 0.000 0.435 49 A N -0.190 122.534 122.820 -0.160 0.000 1.855 49 A HA -0.092 4.226 4.320 -0.002 0.000 0.215 49 A C 2.583 180.058 177.584 -0.181 0.000 1.191 49 A CA 1.516 53.401 52.037 -0.253 0.000 0.613 49 A CB -0.820 17.991 19.000 -0.315 0.000 0.829 49 A HN 0.383 nan 8.150 nan 0.000 0.442 50 A N -0.444 122.320 122.820 -0.092 0.000 1.958 50 A HA -0.111 4.207 4.320 -0.002 0.000 0.221 50 A C 2.243 179.869 177.584 0.069 0.000 1.178 50 A CA 2.185 54.233 52.037 0.019 0.000 0.642 50 A CB -1.015 18.025 19.000 0.066 0.000 0.816 50 A HN 0.423 nan 8.150 nan 0.000 0.453 51 V N -0.470 119.427 119.914 -0.027 0.000 2.244 51 V HA -0.193 3.925 4.120 -0.002 0.000 0.244 51 V C 3.063 179.103 176.094 -0.091 0.000 1.042 51 V CA 1.876 64.108 62.300 -0.113 0.000 1.006 51 V CB -1.389 30.239 31.823 -0.325 0.000 0.641 51 V HN 0.630 nan 8.190 nan 0.000 0.446 52 A N -0.466 122.292 122.820 -0.104 0.000 1.948 52 A HA -0.300 4.018 4.320 -0.002 0.000 0.220 52 A C 2.121 179.841 177.584 0.226 0.000 1.177 52 A CA 2.364 54.409 52.037 0.013 0.000 0.636 52 A CB -0.787 18.237 19.000 0.041 0.000 0.815 52 A HN 0.547 nan 8.150 nan 0.000 0.449 53 F N 0.719 120.758 119.950 0.149 0.000 2.206 53 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 53 F C 1.772 177.636 175.800 0.107 0.000 1.090 53 F CA 1.687 59.872 58.000 0.308 0.000 1.323 53 F CB -0.457 38.671 39.000 0.212 0.000 1.028 53 F HN 0.370 nan 8.300 nan 0.000 0.492 54 D N -0.063 120.357 120.400 0.034 0.000 2.084 54 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 54 D C 2.172 178.415 176.300 -0.095 0.000 0.990 54 D CA 1.462 55.425 54.000 -0.062 0.000 0.826 54 D CB 0.028 40.836 40.800 0.013 0.000 0.971 54 D HN 0.004 nan 8.370 nan 0.000 0.453 55 K N 0.149 120.510 120.400 -0.065 0.000 2.032 55 K HA -0.074 4.245 4.320 -0.002 0.000 0.209 55 K C 2.195 178.780 176.600 -0.025 0.000 1.048 55 K CA 1.247 57.508 56.287 -0.044 0.000 0.927 55 K CB -0.928 31.536 32.500 -0.060 0.000 0.712 55 K HN 0.277 nan 8.250 nan 0.000 0.441 56 G N 1.464 110.220 108.800 -0.072 0.000 2.511 56 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 56 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 56 G C 1.682 176.542 174.900 -0.067 0.000 1.218 56 G CA 1.270 46.318 45.100 -0.087 0.000 0.788 56 G HN 0.120 nan 8.290 nan 0.000 0.560 57 V N 1.827 121.593 119.914 -0.247 0.000 2.428 57 V HA -0.246 3.872 4.120 -0.002 0.000 0.255 57 V C 3.213 179.255 176.094 -0.086 0.000 1.080 57 V CA 2.192 64.354 62.300 -0.229 0.000 1.083 57 V CB -1.088 30.501 31.823 -0.391 0.000 0.665 57 V HN 0.564 nan 8.190 nan 0.000 0.461 58 A N -0.801 121.994 122.820 -0.041 0.000 1.825 58 A HA -0.248 4.070 4.320 -0.002 0.000 0.214 58 A C 1.896 179.510 177.584 0.050 0.000 1.206 58 A CA 1.645 53.685 52.037 0.006 0.000 0.609 58 A CB -1.145 17.869 19.000 0.023 0.000 0.851 58 A HN 0.635 nan 8.150 nan 0.000 0.445 59 W N 0.738 121.990 121.300 -0.079 0.000 2.255 59 W HA -0.309 4.350 4.660 -0.003 0.000 0.318 59 W C 1.798 178.278 176.519 -0.066 0.000 1.277 59 W CA 2.554 59.859 57.345 -0.065 0.000 1.286 59 W CB -0.362 29.055 29.460 -0.071 0.000 1.132 59 W HN 0.315 nan 8.180 nan 0.000 0.504 60 L N -0.530 120.740 121.223 0.078 0.000 1.982 60 L HA -0.248 4.090 4.340 -0.002 0.000 0.206 60 L C 2.666 179.433 176.870 -0.173 0.000 1.078 60 L CA 1.794 56.580 54.840 -0.089 0.000 0.749 60 L CB -1.452 40.630 42.059 0.038 0.000 0.894 60 L HN -0.056 nan 8.230 nan 0.000 0.436 61 Q N -0.069 119.676 119.800 -0.091 0.000 2.290 61 Q HA -0.280 4.059 4.340 -0.002 0.000 0.211 61 Q C 1.965 177.902 176.000 -0.105 0.000 0.991 61 Q CA 1.867 57.625 55.803 -0.076 0.000 0.893 61 Q CB -0.358 28.356 28.738 -0.040 0.000 0.913 61 Q HN 0.487 nan 8.270 nan 0.000 0.428 62 N N -0.170 118.434 118.700 -0.160 0.000 2.132 62 N HA -0.169 4.570 4.740 -0.002 0.000 0.187 62 N C 1.587 176.938 175.510 -0.265 0.000 1.038 62 N CA 1.049 53.988 53.050 -0.185 0.000 0.846 62 N CB 0.121 38.489 38.487 -0.197 0.000 1.012 62 N HN 0.181 nan 8.380 nan 0.000 0.429 63 Q N 1.278 120.798 119.800 -0.467 0.000 2.062 63 Q HA -0.172 4.166 4.340 -0.002 0.000 0.209 63 Q C 2.164 177.998 176.000 -0.276 0.000 0.996 63 Q CA 1.451 56.966 55.803 -0.479 0.000 0.859 63 Q CB -0.797 27.501 28.738 -0.734 0.000 0.920 63 Q HN 0.531 nan 8.270 nan 0.000 0.415 64 R N -0.141 120.221 120.500 -0.230 0.000 2.133 64 R HA -0.183 4.155 4.340 -0.002 0.000 0.247 64 R C 2.268 178.501 176.300 -0.111 0.000 1.151 64 R CA 1.785 57.797 56.100 -0.148 0.000 0.971 64 R CB -0.474 29.761 30.300 -0.108 0.000 0.866 64 R HN 0.212 nan 8.270 nan 0.000 0.447 65 M N 0.408 119.954 119.600 -0.090 0.000 2.123 65 M HA 0.052 4.530 4.480 -0.002 0.000 0.263 65 M C 2.141 178.418 176.300 -0.038 0.000 1.069 65 M CA 1.835 57.116 55.300 -0.031 0.000 1.133 65 M CB -0.610 31.988 32.600 -0.005 0.000 1.356 65 M HN 0.167 nan 8.290 nan 0.000 0.415 66 G N -0.891 107.862 108.800 -0.078 0.000 2.527 66 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.219 66 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.219 66 G C 1.341 176.219 174.900 -0.036 0.000 1.117 66 G CA 0.969 46.034 45.100 -0.058 0.000 0.759 66 G HN 0.645 nan 8.290 nan 0.000 0.556 67 A N -0.202 122.574 122.820 -0.074 0.000 2.044 67 A HA 0.417 4.735 4.320 -0.002 0.000 0.213 67 A C 2.247 179.810 177.584 -0.034 0.000 1.169 67 A CA 0.210 52.201 52.037 -0.076 0.000 0.724 67 A CB -0.019 18.903 19.000 -0.130 0.000 0.840 67 A HN 0.309 nan 8.150 nan 0.000 0.463 68 L N -0.985 120.202 121.223 -0.061 0.000 2.131 68 L HA -0.027 4.311 4.340 -0.002 0.000 0.206 68 L C 2.341 179.212 176.870 0.001 0.000 1.087 68 L CA 0.657 55.436 54.840 -0.102 0.000 0.767 68 L CB -0.388 41.544 42.059 -0.211 0.000 0.917 68 L HN 0.258 nan 8.230 nan 0.000 0.441 69 V N -0.420 119.521 119.914 0.045 0.000 2.759 69 V HA -0.260 3.858 4.120 -0.002 0.000 0.256 69 V C 2.311 178.446 176.094 0.068 0.000 1.080 69 V CA 1.484 63.824 62.300 0.067 0.000 1.101 69 V CB -0.691 31.167 31.823 0.059 0.000 0.698 69 V HN 0.529 nan 8.190 nan 0.000 0.477 70 H N 0.062 119.118 119.070 -0.023 0.000 2.539 70 H HA 0.073 4.627 4.556 -0.003 0.000 0.267 70 H C 1.601 176.915 175.328 -0.023 0.000 0.982 70 H CA 1.397 57.431 56.048 -0.023 0.000 1.146 70 H CB 0.302 30.043 29.762 -0.034 0.000 1.382 70 H HN 0.645 nan 8.280 nan 0.000 0.577 71 T N -3.562 111.043 114.554 0.085 0.000 3.231 71 T HA 0.471 4.819 4.350 -0.002 0.000 0.292 71 T C 1.753 176.465 174.700 0.021 0.000 1.001 71 T CA 0.361 62.489 62.100 0.047 0.000 0.920 71 T CB -0.008 68.883 68.868 0.038 0.000 1.140 71 T HN 0.214 nan 8.240 nan 0.000 0.525 72 A N 3.670 126.506 122.820 0.027 0.000 1.879 72 A HA -0.392 3.927 4.320 -0.002 0.000 0.234 72 A C 1.974 179.607 177.584 0.082 0.000 1.742 72 A CA 3.131 55.206 52.037 0.062 0.000 0.775 72 A CB -1.697 17.330 19.000 0.045 0.000 0.849 72 A HN 0.813 nan 8.150 nan 0.000 0.487 73 D N 0.139 120.569 120.400 0.050 0.000 2.269 73 D HA -0.211 4.427 4.640 -0.002 0.000 0.191 73 D C 0.905 177.256 176.300 0.085 0.000 1.007 73 D CA 1.435 55.467 54.000 0.054 0.000 0.855 73 D CB -0.941 39.873 40.800 0.023 0.000 0.979 73 D HN 0.480 nan 8.370 nan 0.000 0.452 74 N N -0.211 118.529 118.700 0.068 0.000 2.416 74 N HA -0.058 4.680 4.740 -0.002 0.000 0.265 74 N C -0.068 175.510 175.510 0.114 0.000 1.195 74 N CA -0.074 53.024 53.050 0.081 0.000 0.943 74 N CB 0.110 38.621 38.487 0.041 0.000 1.115 74 N HN 0.246 nan 8.380 nan 0.000 0.481 75 Y N 6.646 126.959 120.300 0.021 0.000 2.109 75 Y HA 0.133 4.681 4.550 -0.003 0.000 0.281 75 Y C -0.944 174.965 175.900 0.016 0.000 1.113 75 Y CA 1.287 59.408 58.100 0.035 0.000 1.098 75 Y CB -0.873 37.620 38.460 0.054 0.000 0.996 75 Y HN 0.506 nan 8.280 nan 0.000 0.485 76 P HA -0.153 nan 4.420 nan 0.000 0.225 76 P C 1.547 178.788 177.300 -0.098 0.000 1.148 76 P CA 1.252 64.311 63.100 -0.069 0.000 0.779 76 P CB -0.099 31.622 31.700 0.035 0.000 0.780 77 L N -1.141 120.047 121.223 -0.058 0.000 2.072 77 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 77 L C 1.970 178.773 176.870 -0.111 0.000 1.079 77 L CA 1.701 56.506 54.840 -0.060 0.000 0.752 77 L CB -1.371 40.675 42.059 -0.022 0.000 0.906 77 L HN -0.096 nan 8.230 nan 0.000 0.436 78 L N -0.072 121.060 121.223 -0.153 0.000 1.933 78 L HA -0.253 4.086 4.340 -0.002 0.000 0.220 78 L C 2.570 179.244 176.870 -0.326 0.000 1.078 78 L CA 2.406 57.093 54.840 -0.255 0.000 0.773 78 L CB -1.175 40.708 42.059 -0.293 0.000 0.890 78 L HN 0.387 nan 8.230 nan 0.000 0.434 79 L N -0.528 120.452 121.223 -0.406 0.000 2.103 79 L HA -0.330 4.009 4.340 -0.002 0.000 0.215 79 L C 2.424 179.210 176.870 -0.140 0.000 1.080 79 L CA 2.027 56.685 54.840 -0.302 0.000 0.764 79 L CB -1.092 40.773 42.059 -0.323 0.000 0.890 79 L HN 0.402 nan 8.230 nan 0.000 0.435 80 T N -0.336 114.138 114.554 -0.132 0.000 2.639 80 T HA -0.160 4.188 4.350 -0.002 0.000 0.261 80 T C 1.941 176.626 174.700 -0.025 0.000 1.053 80 T CA 1.752 63.807 62.100 -0.075 0.000 1.158 80 T CB -0.409 68.407 68.868 -0.088 0.000 0.863 80 T HN 0.365 nan 8.240 nan 0.000 0.413 81 V N 1.316 121.189 119.914 -0.069 0.000 2.439 81 V HA -0.171 3.948 4.120 -0.002 0.000 0.253 81 V C 2.480 178.536 176.094 -0.064 0.000 1.074 81 V CA 1.676 63.938 62.300 -0.063 0.000 1.076 81 V CB -1.688 30.082 31.823 -0.089 0.000 0.664 81 V HN 0.468 nan 8.190 nan 0.000 0.461 82 A N 0.546 123.305 122.820 -0.102 0.000 1.824 82 A HA -0.097 4.222 4.320 -0.002 0.000 0.215 82 A C 2.077 179.671 177.584 0.015 0.000 1.209 82 A CA 1.853 53.829 52.037 -0.101 0.000 0.614 82 A CB -1.167 17.727 19.000 -0.178 0.000 0.852 82 A HN 0.647 nan 8.150 nan 0.000 0.447 83 F N 0.748 120.647 119.950 -0.085 0.000 2.048 83 F HA -0.292 4.233 4.527 -0.002 0.000 0.296 83 F C 2.051 177.830 175.800 -0.036 0.000 1.109 83 F CA 2.280 60.254 58.000 -0.044 0.000 1.214 83 F CB -0.572 38.403 39.000 -0.042 0.000 0.963 83 F HN 0.180 nan 8.300 nan 0.000 0.491 84 L N -1.033 120.409 121.223 0.364 0.000 1.970 84 L HA -0.318 4.020 4.340 -0.002 0.000 0.212 84 L C 2.811 179.714 176.870 0.054 0.000 1.071 84 L CA 1.666 56.636 54.840 0.218 0.000 0.751 84 L CB -1.318 40.822 42.059 0.134 0.000 0.889 84 L HN 0.333 nan 8.230 nan 0.000 0.432 85 C N -0.535 118.772 119.300 0.011 0.000 2.396 85 C HA -0.224 4.235 4.460 -0.002 0.000 0.277 85 C C 3.197 178.164 174.990 -0.038 0.000 1.231 85 C CA 1.556 60.557 59.018 -0.028 0.000 1.775 85 C CB -0.713 26.992 27.740 -0.057 0.000 2.036 85 C HN 0.542 nan 8.230 nan 0.000 0.484 86 S N 0.275 115.939 115.700 -0.061 0.000 2.325 86 S HA -0.047 4.421 4.470 -0.002 0.000 0.213 86 S C 2.236 176.783 174.600 -0.089 0.000 1.031 86 S CA 1.219 59.368 58.200 -0.085 0.000 0.984 86 S CB -0.813 62.302 63.200 -0.143 0.000 0.939 86 S HN 0.759 nan 8.310 nan 0.000 0.438 87 A N 1.385 124.097 122.820 -0.180 0.000 1.940 87 A HA -0.163 4.155 4.320 -0.002 0.000 0.221 87 A C 2.328 179.901 177.584 -0.018 0.000 1.190 87 A CA 2.057 54.004 52.037 -0.149 0.000 0.647 87 A CB -1.250 17.661 19.000 -0.149 0.000 0.821 87 A HN 0.345 nan 8.150 nan 0.000 0.457 88 V N -0.239 119.681 119.914 0.011 0.000 2.343 88 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 88 V C 2.550 178.696 176.094 0.087 0.000 1.051 88 V CA 1.979 64.305 62.300 0.043 0.000 1.036 88 V CB -0.713 31.125 31.823 0.025 0.000 0.654 88 V HN 0.579 nan 8.190 nan 0.000 0.451 89 L N -0.088 121.175 121.223 0.067 0.000 2.005 89 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 89 L C 2.806 179.806 176.870 0.218 0.000 1.072 89 L CA 1.536 56.446 54.840 0.116 0.000 0.744 89 L CB -0.909 41.184 42.059 0.056 0.000 0.895 89 L HN 0.341 nan 8.230 nan 0.000 0.433 90 A N 0.102 123.021 122.820 0.164 0.000 1.884 90 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 90 A C 2.319 180.090 177.584 0.312 0.000 1.197 90 A CA 2.261 54.448 52.037 0.251 0.000 0.637 90 A CB -0.616 18.471 19.000 0.145 0.000 0.827 90 A HN 0.346 nan 8.150 nan 0.000 0.450 91 M N -2.167 117.531 119.600 0.163 0.000 2.084 91 M HA -0.143 4.335 4.480 -0.002 0.000 0.259 91 M C 2.192 178.645 176.300 0.255 0.000 1.072 91 M CA 2.224 57.604 55.300 0.134 0.000 1.107 91 M CB -0.677 31.956 32.600 0.056 0.000 1.299 91 M HN 0.527 nan 8.290 nan 0.000 0.413 92 F N 1.167 121.193 119.950 0.127 0.000 2.271 92 F HA -0.156 4.369 4.527 -0.003 0.000 0.302 92 F C 1.759 177.704 175.800 0.243 0.000 1.063 92 F CA 1.424 59.533 58.000 0.181 0.000 1.362 92 F CB -0.582 38.489 39.000 0.119 0.000 1.060 92 F HN 0.047 nan 8.300 nan 0.000 0.521 93 G N -0.628 108.389 108.800 0.361 0.000 2.607 93 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.215 93 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.215 93 G C 1.199 176.176 174.900 0.127 0.000 1.275 93 G CA 0.703 45.949 45.100 0.244 0.000 0.842 93 G HN 0.375 nan 8.290 nan 0.000 0.555 94 Y N 0.406 120.701 120.300 -0.009 0.000 2.062 94 Y HA -0.225 4.323 4.550 -0.002 0.000 0.276 94 Y C 2.376 178.198 175.900 -0.130 0.000 1.189 94 Y CA 1.513 59.533 58.100 -0.133 0.000 1.130 94 Y CB -1.123 37.248 38.460 -0.148 0.000 0.959 94 Y HN 0.247 nan 8.280 nan 0.000 0.499 95 F N 0.143 120.094 119.950 0.002 0.000 2.048 95 F HA -0.406 4.119 4.527 -0.002 0.000 0.300 95 F C 2.334 178.083 175.800 -0.085 0.000 1.221 95 F CA 1.891 59.851 58.000 -0.067 0.000 1.214 95 F CB -0.805 38.148 39.000 -0.078 0.000 0.941 95 F HN -0.049 nan 8.300 nan 0.000 0.531 96 L N -0.036 120.963 121.223 -0.372 0.000 2.149 96 L HA -0.396 3.942 4.340 -0.002 0.000 0.223 96 L C 2.250 178.986 176.870 -0.225 0.000 1.089 96 L CA 1.846 56.441 54.840 -0.408 0.000 0.800 96 L CB -1.179 40.639 42.059 -0.402 0.000 0.897 96 L HN 0.299 nan 8.230 nan 0.000 0.443 97 V N -0.323 119.460 119.914 -0.218 0.000 2.216 97 V HA -0.282 3.837 4.120 -0.002 0.000 0.243 97 V C 2.608 178.546 176.094 -0.260 0.000 1.044 97 V CA 1.997 64.164 62.300 -0.220 0.000 0.995 97 V CB -0.549 31.110 31.823 -0.273 0.000 0.633 97 V HN 0.452 nan 8.190 nan 0.000 0.446 98 R N 0.240 120.542 120.500 -0.329 0.000 2.103 98 R HA -0.227 4.112 4.340 -0.002 0.000 0.242 98 R C 2.230 178.341 176.300 -0.315 0.000 1.142 98 R CA 1.699 57.597 56.100 -0.335 0.000 0.960 98 R CB -0.510 29.578 30.300 -0.353 0.000 0.858 98 R HN 0.316 nan 8.270 nan 0.000 0.439 99 K N -0.226 119.906 120.400 -0.447 0.000 2.365 99 K HA -0.048 4.271 4.320 -0.002 0.000 0.197 99 K C 0.412 176.420 176.600 -0.986 0.000 1.042 99 K CA 1.003 56.852 56.287 -0.729 0.000 0.987 99 K CB 0.298 32.133 32.500 -1.110 0.000 0.779 99 K HN 0.218 nan 8.250 nan 0.000 0.484 100 Y N -1.946 118.151 120.300 -0.338 0.000 2.666 100 Y HA 0.491 5.040 4.550 -0.002 0.000 0.260 100 Y C -0.453 175.323 175.900 -0.206 0.000 1.089 100 Y CA -0.253 57.700 58.100 -0.245 0.000 1.246 100 Y CB 1.431 39.740 38.460 -0.252 0.000 1.353 100 Y HN -0.003 nan 8.280 nan 0.000 0.558 101 A N -0.220 122.535 122.820 -0.108 0.000 1.757 101 A HA 0.318 4.636 4.320 -0.002 0.000 0.239 101 A C -2.603 174.886 177.584 -0.158 0.000 1.739 101 A CA -0.655 51.303 52.037 -0.131 0.000 1.801 101 A CB -0.481 18.442 19.000 -0.129 0.000 0.739 101 A HN -0.025 nan 8.150 nan 0.000 0.864 102 P HA -0.197 nan 4.420 nan 0.000 0.231 102 P C 1.234 178.440 177.300 -0.156 0.000 1.154 102 P CA 1.777 64.765 63.100 -0.187 0.000 0.762 102 P CB 0.114 31.732 31.700 -0.137 0.000 0.790 103 E N -1.137 118.980 120.200 -0.139 0.000 2.364 103 E HA 0.078 4.427 4.350 -0.002 0.000 0.196 103 E C 1.796 178.320 176.600 -0.126 0.000 0.990 103 E CA 0.363 56.691 56.400 -0.120 0.000 0.886 103 E CB -0.707 28.925 29.700 -0.112 0.000 0.866 103 E HN 0.072 nan 8.360 nan 0.000 0.493 104 A N 2.259 124.997 122.820 -0.137 0.000 2.070 104 A HA 0.049 4.368 4.320 -0.002 0.000 0.220 104 A C 1.617 179.118 177.584 -0.138 0.000 1.159 104 A CA 1.049 53.011 52.037 -0.124 0.000 0.656 104 A CB -1.014 17.916 19.000 -0.117 0.000 0.800 104 A HN 0.335 nan 8.150 nan 0.000 0.453 105 G N -1.853 106.837 108.800 -0.183 0.000 2.716 105 G HA2 0.509 4.468 3.960 -0.002 0.000 0.251 105 G HA3 0.509 4.468 3.960 -0.002 0.000 0.251 105 G C 0.858 175.655 174.900 -0.172 0.000 1.224 105 G CA 0.143 45.111 45.100 -0.219 0.000 0.891 105 G HN 1.646 nan 8.290 nan 0.000 0.561 106 G N -1.030 107.632 108.800 -0.229 0.000 2.749 106 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.242 106 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.242 106 G C 1.224 176.157 174.900 0.054 0.000 1.364 106 G CA 0.687 45.597 45.100 -0.317 0.000 0.888 106 G HN 1.534 nan 8.290 nan 0.000 0.566 107 S N -1.034 114.881 115.700 0.358 0.000 2.462 107 S HA 0.201 4.669 4.470 -0.002 0.000 0.219 107 S C 2.260 176.922 174.600 0.103 0.000 1.048 107 S CA 3.597 62.033 58.200 0.392 0.000 1.119 107 S CB -0.680 62.603 63.200 0.137 0.000 1.100 107 S HN 2.749 nan 8.310 nan 0.000 0.411 108 G N -1.153 107.639 108.800 -0.014 0.000 2.870 108 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.216 108 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.216 108 G C 0.755 175.624 174.900 -0.050 0.000 0.973 108 G CA 0.254 45.331 45.100 -0.038 0.000 0.807 108 G HN 0.472 nan 8.290 nan 0.000 0.573 109 I N 0.858 121.374 120.570 -0.090 0.000 2.556 109 I HA 0.078 4.247 4.170 -0.002 0.000 0.251 109 I C -0.244 175.838 176.117 -0.059 0.000 1.105 109 I CA 0.272 61.550 61.300 -0.037 0.000 1.436 109 I CB -0.236 37.823 38.000 0.098 0.000 1.139 109 I HN -0.020 nan 8.210 nan 0.000 0.438 110 P HA -0.215 nan 4.420 nan 0.000 0.216 110 P C 1.129 178.404 177.300 -0.042 0.000 1.154 110 P CA 1.418 64.478 63.100 -0.067 0.000 0.865 110 P CB 0.044 31.688 31.700 -0.093 0.000 0.789 111 E N -1.661 118.505 120.200 -0.056 0.000 2.478 111 E HA -0.055 4.294 4.350 -0.002 0.000 0.198 111 E C 1.660 178.234 176.600 -0.044 0.000 1.046 111 E CA 0.541 56.910 56.400 -0.051 0.000 0.870 111 E CB -0.563 29.098 29.700 -0.065 0.000 0.818 111 E HN 0.226 nan 8.360 nan 0.000 0.527 112 I N -0.661 119.886 120.570 -0.038 0.000 3.039 112 I HA -0.003 4.166 4.170 -0.002 0.000 0.270 112 I C 2.008 178.107 176.117 -0.031 0.000 1.150 112 I CA 0.435 61.714 61.300 -0.034 0.000 1.448 112 I CB -0.455 37.530 38.000 -0.025 0.000 1.197 112 I HN 0.141 nan 8.210 nan 0.000 0.450 113 E N 1.270 121.457 120.200 -0.023 0.000 2.033 113 E HA -0.209 4.139 4.350 -0.002 0.000 0.199 113 E C 2.192 178.788 176.600 -0.005 0.000 1.011 113 E CA 1.712 58.101 56.400 -0.019 0.000 0.815 113 E CB -0.263 29.441 29.700 0.006 0.000 0.755 113 E HN 0.472 nan 8.360 nan 0.000 0.451 114 G N 0.355 109.155 108.800 -0.000 0.000 2.442 114 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 114 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 114 G C 1.581 176.476 174.900 -0.008 0.000 1.141 114 G CA 0.872 45.975 45.100 0.005 0.000 0.763 114 G HN 0.394 nan 8.290 nan 0.000 0.554 115 A N 0.168 122.973 122.820 -0.026 0.000 2.070 115 A HA 0.173 4.492 4.320 -0.002 0.000 0.220 115 A C 2.338 179.880 177.584 -0.070 0.000 1.159 115 A CA 0.897 52.909 52.037 -0.042 0.000 0.656 115 A CB -0.240 18.732 19.000 -0.046 0.000 0.800 115 A HN 0.390 nan 8.150 nan 0.000 0.453 116 L N -0.872 120.320 121.223 -0.051 0.000 2.131 116 L HA -0.058 4.281 4.340 -0.002 0.000 0.206 116 L C 1.773 178.649 176.870 0.010 0.000 1.087 116 L CA 0.921 55.728 54.840 -0.055 0.000 0.767 116 L CB -0.241 41.817 42.059 -0.001 0.000 0.917 116 L HN 0.410 nan 8.230 nan 0.000 0.441 117 E N -0.253 119.972 120.200 0.042 0.000 2.403 117 E HA -0.045 4.303 4.350 -0.002 0.000 0.188 117 E C -0.503 176.135 176.600 0.064 0.000 1.056 117 E CA -0.028 56.426 56.400 0.089 0.000 0.892 117 E CB 0.127 29.878 29.700 0.085 0.000 1.049 117 E HN 0.336 nan 8.360 nan 0.000 0.465 118 D N 1.223 121.632 120.400 0.014 0.000 2.811 118 D HA -0.187 4.451 4.640 -0.002 0.000 0.231 118 D C 0.527 176.839 176.300 0.020 0.000 1.157 118 D CA 0.580 54.585 54.000 0.009 0.000 0.716 118 D CB -0.523 40.301 40.800 0.039 0.000 1.077 118 D HN 0.324 nan 8.370 nan 0.000 0.428 119 Q N -0.756 119.053 119.800 0.015 0.000 2.247 119 Q HA 0.149 4.488 4.340 -0.002 0.000 0.211 119 Q C 0.714 176.716 176.000 0.002 0.000 0.861 119 Q CA 0.323 56.134 55.803 0.014 0.000 0.949 119 Q CB 1.174 29.924 28.738 0.020 0.000 1.115 119 Q HN 0.298 nan 8.270 nan 0.000 0.507 120 R N 0.326 120.823 120.500 -0.006 0.000 2.734 120 R HA 0.552 4.891 4.340 -0.002 0.000 0.271 120 R C -2.704 173.584 176.300 -0.020 0.000 1.021 120 R CA -1.492 54.598 56.100 -0.016 0.000 0.893 120 R CB 1.023 31.308 30.300 -0.024 0.000 1.244 120 R HN -0.074 nan 8.270 nan 0.000 0.464 121 P HA 0.455 nan 4.420 nan 0.000 0.287 121 P C -0.719 176.545 177.300 -0.060 0.000 1.290 121 P CA -0.632 62.450 63.100 -0.029 0.000 0.889 121 P CB 1.599 33.286 31.700 -0.022 0.000 1.190 122 V N 2.019 121.905 119.914 -0.048 0.000 2.294 122 V HA 0.251 4.369 4.120 -0.002 0.000 0.258 122 V C 0.875 176.853 176.094 -0.194 0.000 1.080 122 V CA -0.418 61.846 62.300 -0.060 0.000 1.128 122 V CB -0.394 31.452 31.823 0.038 0.000 1.323 122 V HN 0.424 nan 8.190 nan 0.000 0.498 123 R N 3.348 123.560 120.500 -0.480 0.000 2.878 123 R HA 0.041 4.380 4.340 -0.002 0.000 0.239 123 R C 1.420 177.031 176.300 -1.148 0.000 1.515 123 R CA -0.171 55.142 56.100 -1.312 0.000 1.210 123 R CB 0.106 29.716 30.300 -1.150 0.000 1.209 123 R HN 0.893 nan 8.270 nan 0.000 0.610 124 W N 2.366 123.244 121.300 -0.703 0.000 2.358 124 W HA -0.217 4.441 4.660 -0.002 0.000 0.303 124 W C 0.948 177.333 176.519 -0.224 0.000 1.208 124 W CA 0.623 57.781 57.345 -0.312 0.000 1.274 124 W CB -1.100 28.323 29.460 -0.062 0.000 1.138 124 W HN 0.561 nan 8.180 nan 0.000 0.515 125 W N 1.890 122.732 121.300 -0.762 0.000 2.336 125 W HA -0.067 4.592 4.660 -0.003 0.000 0.277 125 W C 2.062 178.470 176.519 -0.184 0.000 1.211 125 W CA 1.633 58.622 57.345 -0.593 0.000 1.187 125 W CB -1.206 27.713 29.460 -0.902 0.000 1.132 125 W HN -0.168 nan 8.180 nan 0.000 0.562 126 R N 0.327 120.455 120.500 -0.620 0.000 2.040 126 R HA 0.046 4.384 4.340 -0.002 0.000 0.209 126 R C 2.238 178.425 176.300 -0.188 0.000 1.281 126 R CA 1.008 56.900 56.100 -0.347 0.000 1.064 126 R CB -0.796 29.216 30.300 -0.479 0.000 0.950 126 R HN 0.079 nan 8.270 nan 0.000 0.462 127 V N 2.604 122.372 119.914 -0.243 0.000 2.568 127 V HA -0.232 3.886 4.120 -0.002 0.000 0.253 127 V C 2.353 178.424 176.094 -0.038 0.000 1.072 127 V CA 1.495 63.716 62.300 -0.131 0.000 1.084 127 V CB -0.621 31.109 31.823 -0.155 0.000 0.676 127 V HN 0.278 nan 8.190 nan 0.000 0.469 128 L N -0.179 121.056 121.223 0.020 0.000 1.932 128 L HA -0.143 4.196 4.340 -0.002 0.000 0.217 128 L C 0.330 177.288 176.870 0.147 0.000 1.077 128 L CA 2.195 57.078 54.840 0.071 0.000 0.765 128 L CB -2.023 40.126 42.059 0.151 0.000 0.888 128 L HN 0.318 nan 8.230 nan 0.000 0.433 129 P HA -0.160 nan 4.420 nan 0.000 0.216 129 P C 1.900 179.392 177.300 0.321 0.000 1.153 129 P CA 1.282 64.617 63.100 0.391 0.000 0.858 129 P CB 0.029 31.870 31.700 0.236 0.000 0.789 130 V N -0.514 119.467 119.914 0.111 0.000 2.515 130 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 130 V C 2.401 178.530 176.094 0.058 0.000 1.058 130 V CA 1.790 64.113 62.300 0.038 0.000 1.064 130 V CB -0.864 30.930 31.823 -0.050 0.000 0.675 130 V HN 0.073 nan 8.190 nan 0.000 0.461 131 K N -0.203 120.224 120.400 0.046 0.000 2.076 131 K HA 0.002 4.320 4.320 -0.002 0.000 0.204 131 K C 1.764 178.391 176.600 0.045 0.000 1.051 131 K CA 1.092 57.376 56.287 -0.005 0.000 0.949 131 K CB -0.399 32.053 32.500 -0.081 0.000 0.726 131 K HN 0.410 nan 8.250 nan 0.000 0.443 132 F N -0.293 119.582 119.950 -0.125 0.000 1.978 132 F HA -0.212 4.314 4.527 -0.002 0.000 0.296 132 F C 1.536 177.375 175.800 0.063 0.000 1.251 132 F CA 1.215 59.111 58.000 -0.173 0.000 1.166 132 F CB -0.322 38.517 39.000 -0.268 0.000 0.965 132 F HN -0.031 nan 8.300 nan 0.000 0.498 133 F N 1.260 121.249 119.950 0.065 0.000 2.141 133 F HA -0.245 4.280 4.527 -0.002 0.000 0.300 133 F C 2.474 178.428 175.800 0.256 0.000 1.079 133 F CA 1.380 59.403 58.000 0.038 0.000 1.264 133 F CB -1.614 37.462 39.000 0.127 0.000 1.011 133 F HN 0.213 nan 8.300 nan 0.000 0.487 134 G N -0.229 108.776 108.800 0.343 0.000 2.552 134 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 134 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 134 G C 2.066 177.118 174.900 0.253 0.000 1.240 134 G CA 0.894 46.129 45.100 0.225 0.000 0.796 134 G HN 0.512 nan 8.290 nan 0.000 0.568 135 G N 0.477 109.427 108.800 0.250 0.000 2.422 135 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.218 135 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.218 135 G C 1.697 176.836 174.900 0.398 0.000 1.146 135 G CA 0.923 46.226 45.100 0.338 0.000 0.769 135 G HN 0.454 nan 8.290 nan 0.000 0.547 136 L N 1.507 123.025 121.223 0.492 0.000 2.551 136 L HA 0.160 4.499 4.340 -0.002 0.000 0.230 136 L C 2.142 179.040 176.870 0.047 0.000 1.163 136 L CA 1.670 56.567 54.840 0.095 0.000 0.826 136 L CB -0.343 41.637 42.059 -0.131 0.000 0.943 136 L HN 0.137 nan 8.230 nan 0.000 0.452 137 G N -3.142 105.762 108.800 0.174 0.000 2.739 137 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.200 137 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.200 137 G C 1.222 176.219 174.900 0.162 0.000 1.069 137 G CA 0.576 45.778 45.100 0.171 0.000 0.768 137 G HN 0.358 nan 8.290 nan 0.000 0.565 138 T N 1.712 116.372 114.554 0.178 0.000 2.904 138 T HA 0.096 4.445 4.350 -0.002 0.000 0.267 138 T C 2.315 177.078 174.700 0.106 0.000 1.059 138 T CA 0.563 62.752 62.100 0.148 0.000 1.137 138 T CB -0.012 68.924 68.868 0.113 0.000 0.879 138 T HN 0.097 nan 8.240 nan 0.000 0.467 139 L N 0.608 121.883 121.223 0.087 0.000 2.168 139 L HA 0.242 4.581 4.340 -0.002 0.000 0.203 139 L C 3.063 179.922 176.870 -0.018 0.000 1.078 139 L CA 0.855 55.712 54.840 0.028 0.000 0.780 139 L CB -0.931 41.123 42.059 -0.008 0.000 0.939 139 L HN 0.340 nan 8.230 nan 0.000 0.451 140 G N 0.111 108.893 108.800 -0.030 0.000 2.462 140 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.220 140 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.220 140 G C 1.507 176.397 174.900 -0.016 0.000 1.121 140 G CA 0.809 45.887 45.100 -0.036 0.000 0.758 140 G HN 0.489 nan 8.290 nan 0.000 0.559 141 G N -0.398 108.408 108.800 0.009 0.000 2.623 141 G HA2 0.364 4.323 3.960 -0.002 0.000 0.214 141 G HA3 0.364 4.323 3.960 -0.002 0.000 0.214 141 G C 1.082 175.982 174.900 0.000 0.000 1.138 141 G CA 0.521 45.623 45.100 0.003 0.000 0.794 141 G HN 1.452 nan 8.290 nan 0.000 0.535 142 G N -0.069 108.736 108.800 0.010 0.000 2.414 142 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.256 142 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.256 142 G C 0.103 175.020 174.900 0.028 0.000 1.128 142 G CA 0.102 45.211 45.100 0.014 0.000 0.944 142 G HN 0.379 nan 8.290 nan 0.000 0.500 143 M N -0.583 119.044 119.600 0.044 0.000 2.494 143 M HA 0.426 4.904 4.480 -0.002 0.000 0.300 143 M C 1.171 177.509 176.300 0.063 0.000 1.189 143 M CA -0.888 54.450 55.300 0.064 0.000 0.982 143 M CB 1.600 34.260 32.600 0.099 0.000 1.534 143 M HN -0.058 nan 8.290 nan 0.000 0.488 144 V N 3.728 123.688 119.914 0.077 0.000 1.956 144 V HA 0.138 4.256 4.120 -0.002 0.000 0.248 144 V C -0.218 175.930 176.094 0.089 0.000 1.615 144 V CA 0.451 62.793 62.300 0.071 0.000 1.558 144 V CB -1.851 30.021 31.823 0.082 0.000 1.529 144 V HN 0.486 nan 8.190 nan 0.000 0.505 145 L N 1.349 122.614 121.223 0.070 0.000 2.422 145 L HA 0.789 5.128 4.340 -0.002 0.000 0.264 145 L C 0.537 177.427 176.870 0.034 0.000 0.984 145 L CA -0.574 54.317 54.840 0.086 0.000 0.819 145 L CB 2.146 44.289 42.059 0.140 0.000 1.330 145 L HN 0.419 nan 8.230 nan 0.000 0.410 146 G N 0.299 109.115 108.800 0.027 0.000 2.462 146 G HA2 0.479 4.438 3.960 -0.002 0.000 0.319 146 G HA3 0.479 4.438 3.960 -0.002 0.000 0.319 146 G C 0.430 175.374 174.900 0.073 0.000 1.171 146 G CA -0.658 44.434 45.100 -0.015 0.000 0.920 146 G HN 0.821 nan 8.290 nan 0.000 0.499 147 R N 0.424 120.955 120.500 0.052 0.000 2.320 147 R HA 0.377 4.716 4.340 -0.002 0.000 0.211 147 R C 1.811 178.192 176.300 0.135 0.000 0.931 147 R CA 0.554 56.788 56.100 0.224 0.000 1.071 147 R CB -0.174 30.278 30.300 0.255 0.000 1.025 147 R HN 0.411 nan 8.270 nan 0.000 0.495 148 A N 1.986 124.882 122.820 0.127 0.000 2.106 148 A HA -0.170 4.149 4.320 -0.002 0.000 0.207 148 A C 2.393 180.095 177.584 0.197 0.000 1.226 148 A CA 1.928 54.140 52.037 0.291 0.000 0.783 148 A CB -1.630 17.640 19.000 0.449 0.000 0.826 148 A HN 0.454 nan 8.150 nan 0.000 0.507 149 G N -0.716 108.178 108.800 0.157 0.000 2.418 149 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.217 149 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.217 149 G C -0.267 174.654 174.900 0.035 0.000 1.158 149 G CA 1.314 46.469 45.100 0.091 0.000 0.771 149 G HN 0.498 nan 8.290 nan 0.000 0.545 150 P HA -0.151 nan 4.420 nan 0.000 0.220 150 P C 1.943 179.130 177.300 -0.189 0.000 1.155 150 P CA 2.147 65.193 63.100 -0.091 0.000 0.880 150 P CB -0.234 31.424 31.700 -0.069 0.000 0.790 151 T N -1.988 112.500 114.554 -0.110 0.000 2.942 151 T HA -0.034 4.315 4.350 -0.002 0.000 0.265 151 T C 1.819 176.487 174.700 -0.054 0.000 1.062 151 T CA 0.652 62.687 62.100 -0.109 0.000 1.139 151 T CB -0.914 67.960 68.868 0.011 0.000 0.883 151 T HN -0.093 nan 8.240 nan 0.000 0.468 152 V N 1.791 121.705 119.914 0.000 0.000 2.255 152 V HA -0.260 3.858 4.120 -0.002 0.000 0.247 152 V C 2.735 178.819 176.094 -0.017 0.000 1.051 152 V CA 2.028 64.342 62.300 0.023 0.000 1.018 152 V CB -0.669 31.198 31.823 0.075 0.000 0.641 152 V HN 0.477 nan 8.190 nan 0.000 0.445 153 Q N -0.600 119.177 119.800 -0.038 0.000 2.084 153 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 153 Q C 2.201 178.150 176.000 -0.085 0.000 0.978 153 Q CA 1.825 57.593 55.803 -0.059 0.000 0.844 153 Q CB -0.072 28.625 28.738 -0.068 0.000 0.898 153 Q HN 0.546 nan 8.270 nan 0.000 0.426 154 I N 0.554 121.046 120.570 -0.130 0.000 2.361 154 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 154 I C 2.221 178.264 176.117 -0.123 0.000 1.133 154 I CA 1.373 62.576 61.300 -0.161 0.000 1.413 154 I CB -1.769 36.071 38.000 -0.268 0.000 1.073 154 I HN 0.363 nan 8.210 nan 0.000 0.424 155 G N 1.247 109.991 108.800 -0.094 0.000 2.575 155 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.215 155 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.215 155 G C 1.759 176.624 174.900 -0.059 0.000 1.262 155 G CA 0.991 46.051 45.100 -0.068 0.000 0.807 155 G HN 0.417 nan 8.290 nan 0.000 0.567 156 G N 1.146 109.921 108.800 -0.043 0.000 2.574 156 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.220 156 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.220 156 G C 1.759 176.636 174.900 -0.039 0.000 1.173 156 G CA 1.551 46.629 45.100 -0.037 0.000 0.772 156 G HN 0.483 nan 8.290 nan 0.000 0.585 157 N N 0.394 119.074 118.700 -0.032 0.000 2.149 157 N HA -0.057 4.682 4.740 -0.002 0.000 0.188 157 N C 2.129 177.593 175.510 -0.075 0.000 1.019 157 N CA 1.010 54.062 53.050 0.004 0.000 0.857 157 N CB -0.220 38.288 38.487 0.034 0.000 0.997 157 N HN 0.430 nan 8.380 nan 0.000 0.426 158 I N -0.373 120.133 120.570 -0.108 0.000 2.493 158 I HA -0.119 4.050 4.170 -0.002 0.000 0.254 158 I C 2.269 178.283 176.117 -0.172 0.000 1.160 158 I CA 0.881 62.081 61.300 -0.167 0.000 1.445 158 I CB -0.508 37.411 38.000 -0.136 0.000 1.086 158 I HN 0.207 nan 8.210 nan 0.000 0.433 159 G N 0.828 109.562 108.800 -0.111 0.000 2.404 159 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.214 159 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.214 159 G C 1.727 176.575 174.900 -0.087 0.000 1.189 159 G CA 0.453 45.504 45.100 -0.080 0.000 0.789 159 G HN 0.166 nan 8.290 nan 0.000 0.533 160 R N 0.326 120.782 120.500 -0.074 0.000 2.105 160 R HA 0.061 4.400 4.340 -0.002 0.000 0.239 160 R C 2.392 178.587 176.300 -0.175 0.000 1.135 160 R CA 1.635 57.720 56.100 -0.024 0.000 0.967 160 R CB -0.731 29.625 30.300 0.095 0.000 0.861 160 R HN 0.414 nan 8.270 nan 0.000 0.442 161 M N -0.076 119.192 119.600 -0.554 0.000 2.117 161 M HA -0.135 4.343 4.480 -0.002 0.000 0.262 161 M C 1.605 177.587 176.300 -0.530 0.000 1.065 161 M CA 2.043 56.631 55.300 -1.186 0.000 1.114 161 M CB 0.078 31.793 32.600 -1.476 0.000 1.361 161 M HN 0.124 nan 8.290 nan 0.000 0.408 162 V N -0.940 118.827 119.914 -0.245 0.000 2.591 162 V HA -0.174 3.945 4.120 -0.002 0.000 0.249 162 V C 2.281 178.451 176.094 0.126 0.000 1.053 162 V CA 0.900 63.211 62.300 0.017 0.000 1.068 162 V CB -1.460 30.412 31.823 0.082 0.000 0.689 162 V HN 0.486 nan 8.190 nan 0.000 0.462 163 L N 1.694 122.942 121.223 0.040 0.000 1.955 163 L HA -0.162 4.176 4.340 -0.002 0.000 0.213 163 L C 2.289 179.227 176.870 0.114 0.000 1.072 163 L CA 2.364 57.257 54.840 0.088 0.000 0.755 163 L CB -1.167 40.930 42.059 0.062 0.000 0.888 163 L HN 0.302 nan 8.230 nan 0.000 0.432 164 D N -0.219 120.242 120.400 0.103 0.000 2.108 164 D HA -0.243 4.395 4.640 -0.002 0.000 0.190 164 D C 2.305 178.652 176.300 0.079 0.000 0.995 164 D CA 2.164 56.252 54.000 0.147 0.000 0.834 164 D CB -0.319 40.670 40.800 0.314 0.000 0.967 164 D HN 0.450 nan 8.370 nan 0.000 0.446 165 I N 0.372 120.939 120.570 -0.005 0.000 2.094 165 I HA -0.338 3.830 4.170 -0.002 0.000 0.236 165 I C 2.048 178.030 176.117 -0.224 0.000 1.016 165 I CA 1.483 62.677 61.300 -0.177 0.000 1.294 165 I CB -0.501 37.262 38.000 -0.395 0.000 1.006 165 I HN -0.065 nan 8.210 nan 0.000 0.397 166 F N 0.920 120.883 119.950 0.022 0.000 2.816 166 F HA 0.146 4.671 4.527 -0.002 0.000 0.302 166 F C 0.683 176.503 175.800 0.034 0.000 1.178 166 F CA -0.095 57.923 58.000 0.030 0.000 1.421 166 F CB -0.682 38.341 39.000 0.039 0.000 1.114 166 F HN -0.039 nan 8.300 nan 0.000 0.573 167 R N 1.551 122.143 120.500 0.154 0.000 2.193 167 R HA -0.173 4.165 4.340 -0.002 0.000 0.295 167 R C -1.170 175.203 176.300 0.122 0.000 1.096 167 R CA 0.214 56.384 56.100 0.117 0.000 1.042 167 R CB -1.431 28.916 30.300 0.078 0.000 2.840 167 R HN 0.322 nan 8.270 nan 0.000 0.515 168 L N 2.861 124.153 121.223 0.116 0.000 2.329 168 L HA 0.489 4.827 4.340 -0.002 0.000 0.279 168 L C 0.615 177.534 176.870 0.081 0.000 1.014 168 L CA -0.931 53.967 54.840 0.096 0.000 0.814 168 L CB 1.950 44.066 42.059 0.096 0.000 1.257 168 L HN 0.329 nan 8.230 nan 0.000 0.424 169 K N 0.953 121.395 120.400 0.070 0.000 2.419 169 K HA 0.787 5.105 4.320 -0.002 0.000 0.246 169 K C 0.054 176.695 176.600 0.069 0.000 1.037 169 K CA -0.237 56.090 56.287 0.066 0.000 0.982 169 K CB 1.363 33.896 32.500 0.055 0.000 1.283 169 K HN 0.817 nan 8.250 nan 0.000 0.500 170 G N 0.833 109.675 108.800 0.070 0.000 2.712 170 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.686 170 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.686 170 G C -0.397 174.567 174.900 0.107 0.000 1.321 170 G CA -0.459 44.687 45.100 0.076 0.000 0.813 170 G HN 0.643 nan 8.290 nan 0.000 0.599 171 D N -0.211 120.261 120.400 0.120 0.000 2.289 171 D HA 0.014 4.652 4.640 -0.002 0.000 0.207 171 D C 1.987 178.423 176.300 0.226 0.000 0.966 171 D CA 1.087 55.212 54.000 0.209 0.000 0.868 171 D CB 0.206 41.081 40.800 0.126 0.000 0.943 171 D HN 0.600 nan 8.370 nan 0.000 0.514 172 E N 0.436 120.704 120.200 0.113 0.000 2.076 172 E HA -0.022 4.326 4.350 -0.002 0.000 0.190 172 E C 1.873 178.531 176.600 0.098 0.000 0.979 172 E CA 0.452 56.903 56.400 0.085 0.000 0.807 172 E CB 0.172 29.905 29.700 0.055 0.000 0.761 172 E HN 0.109 nan 8.360 nan 0.000 0.454 173 A N 1.170 124.043 122.820 0.089 0.000 2.070 173 A HA -0.149 4.169 4.320 -0.002 0.000 0.220 173 A C 2.056 179.690 177.584 0.084 0.000 1.159 173 A CA 1.059 53.143 52.037 0.078 0.000 0.656 173 A CB -0.286 18.758 19.000 0.073 0.000 0.800 173 A HN 0.087 nan 8.150 nan 0.000 0.453 174 R N -1.658 118.910 120.500 0.112 0.000 2.041 174 R HA -0.004 4.334 4.340 -0.002 0.000 0.221 174 R C 2.092 178.423 176.300 0.053 0.000 1.196 174 R CA 1.129 57.275 56.100 0.076 0.000 0.969 174 R CB -0.385 29.958 30.300 0.072 0.000 0.858 174 R HN 0.567 nan 8.270 nan 0.000 0.444 175 H N -0.159 118.922 119.070 0.019 0.000 2.353 175 H HA -0.121 4.434 4.556 -0.003 0.000 0.298 175 H C 1.970 177.295 175.328 -0.005 0.000 1.103 175 H CA 2.137 58.187 56.048 0.003 0.000 1.293 175 H CB -0.404 29.354 29.762 -0.008 0.000 1.372 175 H HN 0.222 nan 8.280 nan 0.000 0.501 176 T N 0.561 115.193 114.554 0.129 0.000 2.542 176 T HA -0.131 4.218 4.350 -0.002 0.000 0.257 176 T C 2.220 176.942 174.700 0.037 0.000 1.111 176 T CA 1.359 63.498 62.100 0.066 0.000 1.203 176 T CB -0.513 68.388 68.868 0.055 0.000 0.866 176 T HN 0.179 nan 8.240 nan 0.000 0.399 177 L N 0.748 121.989 121.223 0.030 0.000 2.197 177 L HA -0.147 4.191 4.340 -0.002 0.000 0.215 177 L C 2.486 179.353 176.870 -0.006 0.000 1.095 177 L CA 1.152 55.996 54.840 0.008 0.000 0.764 177 L CB -0.607 41.458 42.059 0.010 0.000 0.897 177 L HN 0.294 nan 8.230 nan 0.000 0.436 178 L N -0.735 120.486 121.223 -0.004 0.000 2.131 178 L HA -0.066 4.273 4.340 -0.002 0.000 0.206 178 L C 2.624 179.483 176.870 -0.018 0.000 1.087 178 L CA 1.052 55.879 54.840 -0.022 0.000 0.767 178 L CB -0.105 41.926 42.059 -0.046 0.000 0.917 178 L HN 0.184 nan 8.230 nan 0.000 0.441 179 A N -0.615 122.203 122.820 -0.004 0.000 1.935 179 A HA -0.129 4.189 4.320 -0.002 0.000 0.214 179 A C 2.296 179.875 177.584 -0.007 0.000 1.178 179 A CA 1.494 53.527 52.037 -0.006 0.000 0.640 179 A CB -0.844 18.159 19.000 0.005 0.000 0.825 179 A HN 0.549 nan 8.150 nan 0.000 0.447 180 T N -2.470 112.083 114.554 -0.002 0.000 2.777 180 T HA -0.000 4.348 4.350 -0.002 0.000 0.266 180 T C 1.957 176.649 174.700 -0.014 0.000 1.040 180 T CA 1.625 63.722 62.100 -0.006 0.000 1.141 180 T CB -1.009 67.858 68.868 -0.002 0.000 0.868 180 T HN 0.373 nan 8.240 nan 0.000 0.444 181 G N 1.522 110.310 108.800 -0.019 0.000 2.440 181 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.218 181 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.218 181 G C 1.952 176.842 174.900 -0.017 0.000 1.154 181 G CA 1.044 46.127 45.100 -0.027 0.000 0.767 181 G HN 0.774 nan 8.290 nan 0.000 0.552 182 A N 1.055 123.871 122.820 -0.007 0.000 1.902 182 A HA 0.259 4.577 4.320 -0.002 0.000 0.217 182 A C 2.816 180.423 177.584 0.040 0.000 1.181 182 A CA 2.334 54.380 52.037 0.015 0.000 0.623 182 A CB -0.770 18.238 19.000 0.015 0.000 0.818 182 A HN 0.786 nan 8.150 nan 0.000 0.443 183 A N -0.035 122.800 122.820 0.025 0.000 1.841 183 A HA 0.184 4.502 4.320 -0.002 0.000 0.214 183 A C 2.523 180.112 177.584 0.007 0.000 1.195 183 A CA 2.105 54.156 52.037 0.023 0.000 0.611 183 A CB -1.256 17.737 19.000 -0.013 0.000 0.835 183 A HN 1.200 nan 8.150 nan 0.000 0.443 184 A N -0.566 122.250 122.820 -0.007 0.000 2.084 184 A HA 0.040 4.358 4.320 -0.002 0.000 0.221 184 A C 2.246 179.839 177.584 0.015 0.000 1.161 184 A CA 2.095 54.129 52.037 -0.005 0.000 0.653 184 A CB -1.269 17.723 19.000 -0.013 0.000 0.802 184 A HN 0.735 nan 8.150 nan 0.000 0.457 185 G N -0.281 108.531 108.800 0.019 0.000 2.454 185 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.214 185 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.214 185 G C 1.386 176.333 174.900 0.078 0.000 1.217 185 G CA 0.906 46.025 45.100 0.032 0.000 0.799 185 G HN 0.560 nan 8.290 nan 0.000 0.538 186 L N 1.494 122.768 121.223 0.086 0.000 2.349 186 L HA 0.136 4.475 4.340 -0.002 0.000 0.220 186 L C 2.858 179.825 176.870 0.161 0.000 1.130 186 L CA 1.722 56.639 54.840 0.129 0.000 0.791 186 L CB -0.428 41.626 42.059 -0.008 0.000 0.918 186 L HN 0.256 nan 8.230 nan 0.000 0.444 187 A N -0.409 122.457 122.820 0.077 0.000 1.840 187 A HA 0.015 4.334 4.320 -0.002 0.000 0.214 187 A C 2.375 179.987 177.584 0.048 0.000 1.198 187 A CA 1.336 53.395 52.037 0.037 0.000 0.608 187 A CB -1.184 17.810 19.000 -0.011 0.000 0.839 187 A HN 0.484 nan 8.150 nan 0.000 0.443 188 A N -0.561 122.306 122.820 0.078 0.000 2.172 188 A HA 0.309 4.628 4.320 -0.002 0.000 0.216 188 A C 2.201 179.902 177.584 0.196 0.000 1.154 188 A CA 1.591 53.713 52.037 0.141 0.000 0.701 188 A CB -0.657 18.462 19.000 0.199 0.000 0.789 188 A HN 0.943 nan 8.150 nan 0.000 0.465 189 A N -1.640 121.290 122.820 0.183 0.000 1.970 189 A HA 0.307 4.626 4.320 -0.002 0.000 0.216 189 A C 1.203 178.768 177.584 -0.030 0.000 1.170 189 A CA 0.990 53.099 52.037 0.120 0.000 0.645 189 A CB -0.243 18.857 19.000 0.166 0.000 0.816 189 A HN 0.481 nan 8.150 nan 0.000 0.447 190 F N -1.684 118.300 119.950 0.057 0.000 2.772 190 F HA 0.259 4.784 4.527 -0.003 0.000 0.316 190 F C 0.544 176.244 175.800 -0.166 0.000 1.114 190 F CA -0.421 57.596 58.000 0.029 0.000 1.191 190 F CB -0.467 38.571 39.000 0.064 0.000 1.065 190 F HN 0.281 nan 8.300 nan 0.000 0.534 191 N N 1.835 120.409 118.700 -0.210 0.000 2.705 191 N HA -0.215 4.524 4.740 -0.002 0.000 0.255 191 N C -0.502 174.897 175.510 -0.184 0.000 1.008 191 N CA 0.771 53.528 53.050 -0.488 0.000 0.742 191 N CB -0.580 37.411 38.487 -0.827 0.000 0.906 191 N HN 0.347 nan 8.380 nan 0.000 0.541 192 A N 0.458 123.231 122.820 -0.079 0.000 3.159 192 A HA 0.442 4.760 4.320 -0.002 0.000 0.330 192 A C -1.026 176.508 177.584 -0.084 0.000 1.032 192 A CA -0.701 51.295 52.037 -0.068 0.000 0.841 192 A CB 0.880 19.847 19.000 -0.054 0.000 1.093 192 A HN 0.294 nan 8.150 nan 0.000 0.478 193 P HA -0.270 nan 4.420 nan 0.000 0.217 193 P C 1.617 178.812 177.300 -0.175 0.000 1.158 193 P CA 1.241 64.266 63.100 -0.126 0.000 0.887 193 P CB 0.087 31.721 31.700 -0.110 0.000 0.792 194 L N -0.520 120.614 121.223 -0.148 0.000 1.989 194 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 194 L C 2.881 179.671 176.870 -0.133 0.000 1.071 194 L CA 1.991 56.739 54.840 -0.154 0.000 0.749 194 L CB -1.556 40.447 42.059 -0.093 0.000 0.890 194 L HN -0.030 nan 8.230 nan 0.000 0.431 195 A N 0.319 123.073 122.820 -0.110 0.000 1.978 195 A HA -0.133 4.185 4.320 -0.002 0.000 0.220 195 A C 2.351 179.885 177.584 -0.083 0.000 1.170 195 A CA 1.786 53.761 52.037 -0.104 0.000 0.636 195 A CB -1.126 17.784 19.000 -0.150 0.000 0.810 195 A HN 0.495 nan 8.150 nan 0.000 0.448 196 G N 0.218 108.964 108.800 -0.090 0.000 2.464 196 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.214 196 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.214 196 G C 1.501 176.380 174.900 -0.034 0.000 1.218 196 G CA 1.011 46.084 45.100 -0.044 0.000 0.794 196 G HN 0.455 nan 8.290 nan 0.000 0.542 197 I N 0.563 121.046 120.570 -0.144 0.000 2.185 197 I HA -0.193 3.976 4.170 -0.002 0.000 0.246 197 I C 2.586 178.658 176.117 -0.076 0.000 1.088 197 I CA 0.709 61.902 61.300 -0.178 0.000 1.347 197 I CB -0.212 37.544 38.000 -0.405 0.000 1.041 197 I HN 0.086 nan 8.210 nan 0.000 0.415 198 L N -0.642 120.551 121.223 -0.050 0.000 2.217 198 L HA -0.185 4.153 4.340 -0.002 0.000 0.211 198 L C 2.439 179.352 176.870 0.071 0.000 1.107 198 L CA 1.679 56.518 54.840 -0.002 0.000 0.783 198 L CB -0.971 41.084 42.059 -0.007 0.000 0.919 198 L HN 0.232 nan 8.230 nan 0.000 0.442 199 F N 0.606 120.492 119.950 -0.107 0.000 2.113 199 F HA -0.222 4.304 4.527 -0.003 0.000 0.297 199 F C 2.367 178.108 175.800 -0.098 0.000 1.103 199 F CA 0.990 58.922 58.000 -0.114 0.000 1.248 199 F CB -0.160 38.754 39.000 -0.143 0.000 0.999 199 F HN -0.092 nan 8.300 nan 0.000 0.475 200 I N 1.599 122.149 120.570 -0.034 0.000 2.034 200 I HA -0.291 3.877 4.170 -0.002 0.000 0.228 200 I C 2.587 178.621 176.117 -0.138 0.000 1.041 200 I CA 1.787 63.012 61.300 -0.125 0.000 1.321 200 I CB -1.795 36.170 38.000 -0.059 0.000 1.062 200 I HN 0.235 nan 8.210 nan 0.000 0.389 201 I N -0.931 119.589 120.570 -0.083 0.000 3.284 201 I HA -0.197 3.972 4.170 -0.002 0.000 0.298 201 I C 1.575 177.637 176.117 -0.092 0.000 1.316 201 I CA 1.512 62.765 61.300 -0.079 0.000 1.346 201 I CB -0.485 37.489 38.000 -0.042 0.000 1.041 201 I HN 0.536 nan 8.210 nan 0.000 0.550 202 E N 0.343 120.468 120.200 -0.124 0.000 2.608 202 E HA -0.053 4.295 4.350 -0.002 0.000 0.204 202 E C 1.394 177.881 176.600 -0.188 0.000 0.884 202 E CA 0.263 56.590 56.400 -0.122 0.000 1.533 202 E CB 0.384 30.048 29.700 -0.059 0.000 1.559 202 E HN 0.479 nan 8.360 nan 0.000 0.864 203 E N -0.472 119.538 120.200 -0.316 0.000 2.713 203 E HA 0.134 4.482 4.350 -0.002 0.000 0.201 203 E C 1.763 178.111 176.600 -0.419 0.000 0.935 203 E CA 0.491 56.634 56.400 -0.427 0.000 1.273 203 E CB 0.038 29.290 29.700 -0.747 0.000 1.221 203 E HN 0.026 nan 8.360 nan 0.000 0.547 204 M N 1.641 120.927 119.600 -0.523 0.000 2.086 204 M HA -0.014 4.465 4.480 -0.002 0.000 0.261 204 M C 1.115 177.309 176.300 -0.177 0.000 1.067 204 M CA 1.086 56.188 55.300 -0.329 0.000 1.116 204 M CB -1.398 31.024 32.600 -0.297 0.000 1.348 204 M HN 0.091 nan 8.290 nan 0.000 0.407 205 R N 1.979 122.383 120.500 -0.161 0.000 2.698 205 R HA 0.088 4.427 4.340 -0.002 0.000 0.266 205 R C -2.479 173.762 176.300 -0.098 0.000 1.026 205 R CA -1.062 54.974 56.100 -0.106 0.000 1.102 205 R CB -0.923 29.307 30.300 -0.117 0.000 0.978 205 R HN -0.014 nan 8.270 nan 0.000 0.436 206 P HA -0.117 nan 4.420 nan 0.000 0.252 206 P C -0.430 176.818 177.300 -0.087 0.000 1.147 206 P CA 0.537 63.630 63.100 -0.011 0.000 0.779 206 P CB 0.461 32.173 31.700 0.020 0.000 0.733 207 Q N 2.521 122.232 119.800 -0.149 0.000 2.369 207 Q HA -0.006 4.333 4.340 -0.002 0.000 0.206 207 Q C 0.242 175.781 176.000 -0.767 0.000 0.963 207 Q CA 1.483 56.978 55.803 -0.513 0.000 0.894 207 Q CB -0.094 28.189 28.738 -0.758 0.000 0.965 207 Q HN 0.467 nan 8.270 nan 0.000 0.475 208 F N -0.335 119.616 119.950 0.001 0.000 2.815 208 F HA 0.364 4.890 4.527 -0.002 0.000 0.335 208 F C -0.487 175.327 175.800 0.022 0.000 1.179 208 F CA -0.694 57.313 58.000 0.012 0.000 1.204 208 F CB 0.490 39.499 39.000 0.015 0.000 1.050 208 F HN -0.173 nan 8.300 nan 0.000 0.510 209 R N -1.432 119.149 120.500 0.134 0.000 2.764 209 R HA 0.251 4.590 4.340 -0.002 0.000 0.250 209 R C -1.316 175.038 176.300 0.091 0.000 1.122 209 R CA -0.969 55.206 56.100 0.126 0.000 1.022 209 R CB 0.268 30.648 30.300 0.134 0.000 1.266 209 R HN 0.041 nan 8.270 nan 0.000 0.454 210 Y N 2.331 122.631 120.300 0.000 0.000 2.993 210 Y HA 0.062 4.611 4.550 -0.003 0.000 0.340 210 Y C -0.706 175.166 175.900 -0.046 0.000 1.273 210 Y CA 1.580 59.667 58.100 -0.022 0.000 1.545 210 Y CB 0.769 39.217 38.460 -0.020 0.000 1.275 210 Y HN 0.754 nan 8.280 nan 0.000 0.617 211 T N 6.861 120.947 114.554 -0.780 0.000 2.903 211 T HA 0.327 4.675 4.350 -0.002 0.000 0.299 211 T C -0.575 173.733 174.700 -0.652 0.000 1.093 211 T CA -0.846 60.940 62.100 -0.525 0.000 1.002 211 T CB 1.220 69.892 68.868 -0.327 0.000 1.127 211 T HN 0.455 nan 8.240 nan 0.000 0.488 212 L N 2.038 123.049 121.223 -0.354 0.000 2.955 212 L HA 0.381 4.719 4.340 -0.002 0.000 0.238 212 L C -0.115 176.682 176.870 -0.122 0.000 1.359 212 L CA 0.381 55.123 54.840 -0.164 0.000 1.214 212 L CB -1.323 40.696 42.059 -0.066 0.000 1.600 212 L HN 0.487 nan 8.230 nan 0.000 0.442 213 I N -0.642 119.834 120.570 -0.156 0.000 2.325 213 I HA 0.120 4.288 4.170 -0.002 0.000 0.291 213 I C 0.898 176.994 176.117 -0.035 0.000 1.019 213 I CA -0.179 61.084 61.300 -0.060 0.000 1.302 213 I CB 1.130 39.093 38.000 -0.061 0.000 1.401 213 I HN 0.162 nan 8.210 nan 0.000 0.485 214 S N 7.076 122.778 115.700 0.004 0.000 2.700 214 S HA 0.262 4.731 4.470 -0.002 0.000 0.321 214 S C 1.277 175.900 174.600 0.038 0.000 1.161 214 S CA -0.568 57.644 58.200 0.019 0.000 1.078 214 S CB -0.154 63.063 63.200 0.029 0.000 1.302 214 S HN 0.558 nan 8.310 nan 0.000 0.540 215 I N 3.913 124.510 120.570 0.044 0.000 2.423 215 I HA -0.179 3.989 4.170 -0.002 0.000 0.254 215 I C 2.506 178.721 176.117 0.164 0.000 1.151 215 I CA 1.130 62.491 61.300 0.102 0.000 1.421 215 I CB -0.257 37.806 38.000 0.105 0.000 1.079 215 I HN 0.620 nan 8.210 nan 0.000 0.431 216 K N 1.609 122.056 120.400 0.077 0.000 2.148 216 K HA -0.124 4.194 4.320 -0.002 0.000 0.204 216 K C 2.187 178.842 176.600 0.092 0.000 1.050 216 K CA 1.202 57.514 56.287 0.042 0.000 0.942 216 K CB 0.029 32.519 32.500 -0.017 0.000 0.724 216 K HN 0.293 nan 8.250 nan 0.000 0.446 217 A N 0.772 123.638 122.820 0.076 0.000 1.854 217 A HA -0.065 4.254 4.320 -0.002 0.000 0.214 217 A C 2.192 179.825 177.584 0.082 0.000 1.192 217 A CA 1.304 53.378 52.037 0.062 0.000 0.611 217 A CB -0.737 18.287 19.000 0.040 0.000 0.832 217 A HN 0.119 nan 8.150 nan 0.000 0.442 218 V N -0.892 119.072 119.914 0.085 0.000 2.277 218 V HA -0.344 3.774 4.120 -0.002 0.000 0.253 218 V C 2.294 178.432 176.094 0.072 0.000 1.067 218 V CA 2.511 64.845 62.300 0.057 0.000 1.047 218 V CB -1.027 30.819 31.823 0.039 0.000 0.649 218 V HN 0.549 nan 8.190 nan 0.000 0.447 219 F N -0.183 119.758 119.950 -0.015 0.000 2.026 219 F HA -0.206 4.320 4.527 -0.003 0.000 0.296 219 F C 2.248 178.037 175.800 -0.018 0.000 1.133 219 F CA 2.296 60.287 58.000 -0.015 0.000 1.188 219 F CB -0.432 38.559 39.000 -0.015 0.000 0.968 219 F HN 0.025 nan 8.300 nan 0.000 0.476 220 I N -0.261 120.437 120.570 0.214 0.000 2.236 220 I HA -0.342 3.827 4.170 -0.002 0.000 0.249 220 I C 2.609 178.750 176.117 0.040 0.000 1.102 220 I CA 1.396 62.753 61.300 0.095 0.000 1.365 220 I CB -1.346 36.679 38.000 0.041 0.000 1.051 220 I HN 0.291 nan 8.210 nan 0.000 0.420 221 G N 0.786 109.603 108.800 0.029 0.000 2.524 221 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.215 221 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.215 221 G C 1.668 176.563 174.900 -0.009 0.000 1.239 221 G CA 1.041 46.137 45.100 -0.007 0.000 0.798 221 G HN 0.225 nan 8.290 nan 0.000 0.557 222 V N 1.560 121.459 119.914 -0.025 0.000 2.278 222 V HA -0.249 3.870 4.120 -0.002 0.000 0.251 222 V C 2.834 178.917 176.094 -0.018 0.000 1.062 222 V CA 1.577 63.848 62.300 -0.049 0.000 1.038 222 V CB -0.504 31.235 31.823 -0.140 0.000 0.646 222 V HN 0.293 nan 8.190 nan 0.000 0.447 223 I N -0.732 119.845 120.570 0.011 0.000 2.113 223 I HA -0.290 3.878 4.170 -0.002 0.000 0.242 223 I C 2.498 178.633 176.117 0.030 0.000 1.064 223 I CA 2.127 63.449 61.300 0.037 0.000 1.320 223 I CB -0.863 37.182 38.000 0.074 0.000 1.028 223 I HN 0.310 nan 8.210 nan 0.000 0.406 224 M N -0.275 119.335 119.600 0.017 0.000 2.117 224 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 224 M C 2.553 178.874 176.300 0.034 0.000 1.065 224 M CA 1.719 57.027 55.300 0.013 0.000 1.114 224 M CB -1.559 31.029 32.600 -0.021 0.000 1.361 224 M HN 0.295 nan 8.290 nan 0.000 0.408 225 S N -0.105 115.611 115.700 0.027 0.000 2.370 225 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 225 S C 1.939 176.595 174.600 0.093 0.000 1.033 225 S CA 2.221 60.449 58.200 0.048 0.000 1.011 225 S CB -0.286 62.930 63.200 0.026 0.000 0.852 225 S HN 0.516 nan 8.310 nan 0.000 0.457 226 T N 2.913 117.507 114.554 0.067 0.000 2.777 226 T HA 0.051 4.400 4.350 -0.002 0.000 0.266 226 T C 1.798 176.582 174.700 0.140 0.000 1.040 226 T CA 1.257 63.405 62.100 0.081 0.000 1.141 226 T CB -0.284 68.594 68.868 0.017 0.000 0.868 226 T HN 0.330 nan 8.240 nan 0.000 0.444 227 I N 1.575 122.208 120.570 0.104 0.000 2.151 227 I HA -0.172 3.996 4.170 -0.002 0.000 0.243 227 I C 2.437 178.650 176.117 0.161 0.000 1.080 227 I CA 1.498 62.862 61.300 0.107 0.000 1.339 227 I CB -1.175 36.865 38.000 0.066 0.000 1.039 227 I HN 0.263 nan 8.210 nan 0.000 0.409 228 M N -0.178 119.528 119.600 0.177 0.000 2.073 228 M HA -0.274 4.204 4.480 -0.002 0.000 0.258 228 M C 2.475 178.995 176.300 0.366 0.000 1.070 228 M CA 1.823 57.276 55.300 0.255 0.000 1.103 228 M CB -1.695 31.026 32.600 0.202 0.000 1.321 228 M HN 0.249 nan 8.290 nan 0.000 0.405 229 Y N 1.356 121.765 120.300 0.182 0.000 2.014 229 Y HA -0.301 4.247 4.550 -0.003 0.000 0.270 229 Y C 2.623 178.644 175.900 0.202 0.000 1.145 229 Y CA 1.992 60.201 58.100 0.182 0.000 1.106 229 Y CB -0.295 38.234 38.460 0.116 0.000 0.968 229 Y HN 0.109 nan 8.280 nan 0.000 0.484 230 R N 0.527 121.366 120.500 0.565 0.000 2.165 230 R HA -0.259 4.080 4.340 -0.002 0.000 0.254 230 R C 2.235 178.690 176.300 0.259 0.000 1.153 230 R CA 2.192 58.530 56.100 0.395 0.000 0.971 230 R CB -1.267 29.183 30.300 0.251 0.000 0.878 230 R HN 0.563 nan 8.270 nan 0.000 0.449 231 I N -0.506 120.163 120.570 0.165 0.000 2.454 231 I HA -0.242 3.927 4.170 -0.002 0.000 0.254 231 I C 1.456 177.438 176.117 -0.226 0.000 1.156 231 I CA 1.375 62.663 61.300 -0.021 0.000 1.433 231 I CB -0.165 37.743 38.000 -0.154 0.000 1.082 231 I HN 0.036 nan 8.210 nan 0.000 0.432 232 F N -0.187 119.758 119.950 -0.009 0.000 2.694 232 F HA 0.158 4.684 4.527 -0.002 0.000 0.292 232 F C 0.930 176.579 175.800 -0.253 0.000 1.121 232 F CA 0.046 57.971 58.000 -0.125 0.000 1.352 232 F CB 0.227 39.140 39.000 -0.145 0.000 1.107 232 F HN 0.011 nan 8.300 nan 0.000 0.597 233 N N 0.059 118.667 118.700 -0.154 0.000 2.553 233 N HA 0.084 4.822 4.740 -0.002 0.000 0.298 233 N C -0.719 174.771 175.510 -0.032 0.000 1.596 233 N CA -0.150 52.765 53.050 -0.225 0.000 0.910 233 N CB -0.313 37.846 38.487 -0.546 0.000 1.336 233 N HN 0.347 nan 8.380 nan 0.000 0.497 234 H N -0.792 118.301 119.070 0.040 0.000 2.495 234 H HA 0.497 5.052 4.556 -0.002 0.000 0.350 234 H C 0.459 175.811 175.328 0.041 0.000 1.202 234 H CA -0.172 55.916 56.048 0.066 0.000 1.322 234 H CB 0.992 30.778 29.762 0.040 0.000 1.544 234 H HN -0.116 nan 8.280 nan 0.000 0.565 235 E N -1.515 118.803 120.200 0.196 0.000 4.027 235 E HA -0.115 4.233 4.350 -0.002 0.000 0.338 235 E C -1.067 175.566 176.600 0.056 0.000 0.738 235 E CA 0.964 57.436 56.400 0.119 0.000 1.334 235 E CB -1.802 27.949 29.700 0.085 0.000 1.687 235 E HN 0.616 nan 8.360 nan 0.000 0.407 236 V N -3.777 116.175 119.914 0.063 0.000 3.177 236 V HA 0.869 4.987 4.120 -0.002 0.000 0.287 236 V C -0.198 175.938 176.094 0.069 0.000 1.465 236 V CA -0.546 61.782 62.300 0.047 0.000 1.020 236 V CB 1.859 33.697 31.823 0.025 0.000 1.152 236 V HN 0.228 nan 8.190 nan 0.000 0.448 237 A N 1.653 124.497 122.820 0.039 0.000 2.326 237 A HA 0.936 5.254 4.320 -0.002 0.000 0.303 237 A C 0.526 178.105 177.584 -0.008 0.000 1.164 237 A CA -0.656 51.395 52.037 0.025 0.000 0.929 237 A CB 1.189 20.182 19.000 -0.011 0.000 1.363 237 A HN 1.007 nan 8.150 nan 0.000 0.498 238 L N -0.893 120.283 121.223 -0.080 0.000 2.269 238 L HA 0.321 4.660 4.340 -0.002 0.000 0.200 238 L C -0.026 176.640 176.870 -0.341 0.000 1.069 238 L CA 0.859 55.565 54.840 -0.224 0.000 0.804 238 L CB -0.056 41.795 42.059 -0.346 0.000 0.987 238 L HN 0.463 nan 8.230 nan 0.000 0.468 239 I N -0.475 119.931 120.570 -0.274 0.000 2.569 239 I HA 0.308 4.476 4.170 -0.002 0.000 0.296 239 I C -1.289 174.766 176.117 -0.104 0.000 1.028 239 I CA -0.542 60.631 61.300 -0.212 0.000 1.082 239 I CB 2.412 40.278 38.000 -0.222 0.000 1.264 239 I HN -0.093 nan 8.210 nan 0.000 0.429 240 D N 4.765 125.125 120.400 -0.066 0.000 2.736 240 D HA 0.374 5.013 4.640 -0.002 0.000 0.243 240 D C -0.425 175.861 176.300 -0.023 0.000 1.304 240 D CA -0.180 53.799 54.000 -0.036 0.000 0.934 240 D CB 2.288 43.073 40.800 -0.025 0.000 1.382 240 D HN 0.222 nan 8.370 nan 0.000 0.571 241 V N 1.877 121.780 119.914 -0.018 0.000 3.330 241 V HA 0.427 4.546 4.120 -0.002 0.000 0.309 241 V C 1.116 177.207 176.094 -0.006 0.000 1.481 241 V CA 0.110 62.405 62.300 -0.008 0.000 1.068 241 V CB 0.064 31.884 31.823 -0.005 0.000 0.935 241 V HN 0.831 nan 8.190 nan 0.000 0.453 242 G N 2.046 110.841 108.800 -0.008 0.000 2.955 242 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.604 242 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.604 242 G C -0.238 174.659 174.900 -0.006 0.000 1.572 242 G CA 0.074 45.170 45.100 -0.005 0.000 1.016 242 G HN 0.574 nan 8.290 nan 0.000 0.569 243 K N 1.261 121.658 120.400 -0.005 0.000 2.319 243 K HA 0.241 4.560 4.320 -0.002 0.000 0.277 243 K C 1.232 177.828 176.600 -0.007 0.000 1.111 243 K CA -0.131 56.152 56.287 -0.007 0.000 1.093 243 K CB -0.196 32.301 32.500 -0.004 0.000 0.910 243 K HN 0.418 nan 8.250 nan 0.000 0.452 244 L N 2.430 123.646 121.223 -0.012 0.000 2.456 244 L HA 0.110 4.449 4.340 -0.002 0.000 0.246 244 L C 1.005 177.867 176.870 -0.013 0.000 1.238 244 L CA 0.320 55.155 54.840 -0.009 0.000 0.826 244 L CB 0.188 42.237 42.059 -0.015 0.000 1.150 244 L HN 0.952 nan 8.230 nan 0.000 0.514 245 S N -0.642 115.055 115.700 -0.005 0.000 2.626 245 S HA 0.182 4.651 4.470 -0.002 0.000 0.257 245 S C -0.313 174.265 174.600 -0.037 0.000 1.288 245 S CA -0.730 57.466 58.200 -0.007 0.000 0.980 245 S CB 0.883 64.095 63.200 0.021 0.000 0.975 245 S HN 0.491 nan 8.310 nan 0.000 0.577 246 D N -0.039 120.336 120.400 -0.042 0.000 2.478 246 D HA 0.679 5.317 4.640 -0.002 0.000 0.263 246 D C -0.672 175.574 176.300 -0.090 0.000 1.153 246 D CA -0.198 53.756 54.000 -0.078 0.000 1.038 246 D CB 0.978 41.737 40.800 -0.068 0.000 1.120 246 D HN 0.825 nan 8.370 nan 0.000 0.564 247 A N 1.001 123.738 122.820 -0.137 0.000 2.409 247 A HA 0.556 4.874 4.320 -0.002 0.000 0.300 247 A C -2.452 175.050 177.584 -0.138 0.000 1.273 247 A CA -1.269 50.677 52.037 -0.150 0.000 0.774 247 A CB 0.293 19.125 19.000 -0.281 0.000 1.144 247 A HN 0.297 nan 8.150 nan 0.000 0.472 248 P HA 0.083 nan 4.420 nan 0.000 0.266 248 P C 1.006 178.240 177.300 -0.109 0.000 1.193 248 P CA -0.166 62.874 63.100 -0.101 0.000 0.770 248 P CB 0.579 32.216 31.700 -0.105 0.000 0.836 249 L N 1.640 122.816 121.223 -0.078 0.000 2.046 249 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 249 L C 1.898 178.758 176.870 -0.018 0.000 1.077 249 L CA 1.523 56.334 54.840 -0.049 0.000 0.747 249 L CB -0.798 41.243 42.059 -0.029 0.000 0.896 249 L HN 0.526 nan 8.230 nan 0.000 0.432 250 N N -1.364 117.309 118.700 -0.045 0.000 2.567 250 N HA -0.097 4.641 4.740 -0.002 0.000 0.195 250 N C 1.005 176.436 175.510 -0.131 0.000 1.242 250 N CA 0.900 53.951 53.050 0.001 0.000 0.884 250 N CB -0.105 38.411 38.487 0.049 0.000 1.007 250 N HN 0.159 nan 8.380 nan 0.000 0.450 251 T N 0.127 114.567 114.554 -0.190 0.000 2.969 251 T HA 0.293 4.642 4.350 -0.002 0.000 0.250 251 T C 1.748 176.486 174.700 0.063 0.000 1.021 251 T CA -0.338 61.606 62.100 -0.259 0.000 1.003 251 T CB 0.313 69.028 68.868 -0.255 0.000 1.040 251 T HN 0.068 nan 8.240 nan 0.000 0.492 252 L N 1.588 122.892 121.223 0.134 0.000 2.081 252 L HA -0.123 4.215 4.340 -0.002 0.000 0.212 252 L C 2.761 179.793 176.870 0.270 0.000 1.080 252 L CA 1.483 56.439 54.840 0.194 0.000 0.754 252 L CB -0.576 41.518 42.059 0.058 0.000 0.893 252 L HN 0.576 nan 8.230 nan 0.000 0.433 253 W N 0.367 121.737 121.300 0.117 0.000 2.350 253 W HA -0.174 4.484 4.660 -0.003 0.000 0.289 253 W C 1.689 178.287 176.519 0.131 0.000 1.215 253 W CA 0.634 58.043 57.345 0.106 0.000 1.236 253 W CB -1.130 28.379 29.460 0.081 0.000 1.130 253 W HN 0.156 nan 8.180 nan 0.000 0.541 254 L N -0.033 120.685 121.223 -0.841 0.000 2.275 254 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 254 L C 2.269 178.982 176.870 -0.262 0.000 1.119 254 L CA 1.374 55.748 54.840 -0.778 0.000 0.790 254 L CB -0.784 40.823 42.059 -0.754 0.000 0.919 254 L HN -0.092 nan 8.230 nan 0.000 0.443 255 Y N -1.413 118.851 120.300 -0.060 0.000 2.517 255 Y HA -0.105 4.444 4.550 -0.002 0.000 0.281 255 Y C 2.042 177.877 175.900 -0.108 0.000 1.125 255 Y CA 0.233 58.291 58.100 -0.070 0.000 1.283 255 Y CB 0.029 38.422 38.460 -0.111 0.000 1.042 255 Y HN 0.058 nan 8.280 nan 0.000 0.547 256 L N -0.116 121.157 121.223 0.084 0.000 2.095 256 L HA -0.066 4.273 4.340 -0.002 0.000 0.204 256 L C 1.943 178.825 176.870 0.019 0.000 1.080 256 L CA 1.540 56.421 54.840 0.068 0.000 0.759 256 L CB -0.472 41.667 42.059 0.134 0.000 0.914 256 L HN 0.161 nan 8.230 nan 0.000 0.439 257 I N -0.866 119.706 120.570 0.003 0.000 2.286 257 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 257 I C 2.335 178.327 176.117 -0.208 0.000 1.115 257 I CA 1.212 62.506 61.300 -0.011 0.000 1.392 257 I CB -0.275 37.775 38.000 0.083 0.000 1.065 257 I HN 0.335 nan 8.210 nan 0.000 0.418 258 L N 0.999 121.896 121.223 -0.543 0.000 2.093 258 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 258 L C 2.290 179.039 176.870 -0.203 0.000 1.085 258 L CA 1.948 56.313 54.840 -0.792 0.000 0.755 258 L CB -0.884 40.517 42.059 -1.097 0.000 0.904 258 L HN 0.136 nan 8.230 nan 0.000 0.435 259 G N -0.246 108.476 108.800 -0.129 0.000 2.432 259 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.219 259 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.219 259 G C 1.594 176.512 174.900 0.030 0.000 1.135 259 G CA 1.095 46.171 45.100 -0.041 0.000 0.767 259 G HN 0.462 nan 8.290 nan 0.000 0.550 260 I N 0.471 121.051 120.570 0.017 0.000 2.163 260 I HA -0.123 4.045 4.170 -0.002 0.000 0.240 260 I C 2.680 178.839 176.117 0.070 0.000 1.081 260 I CA 0.767 62.099 61.300 0.053 0.000 1.353 260 I CB -0.211 37.827 38.000 0.063 0.000 1.054 260 I HN 0.129 nan 8.210 nan 0.000 0.407 261 I N 0.219 120.807 120.570 0.031 0.000 2.113 261 I HA -0.379 3.790 4.170 -0.002 0.000 0.242 261 I C 2.470 178.605 176.117 0.031 0.000 1.064 261 I CA 1.917 63.220 61.300 0.004 0.000 1.320 261 I CB -0.497 37.446 38.000 -0.095 0.000 1.028 261 I HN 0.098 nan 8.210 nan 0.000 0.406 262 F N 0.889 120.812 119.950 -0.046 0.000 2.102 262 F HA -0.144 4.381 4.527 -0.002 0.000 0.298 262 F C 2.592 178.434 175.800 0.069 0.000 1.105 262 F CA 1.738 59.749 58.000 0.018 0.000 1.239 262 F CB -1.231 37.744 39.000 -0.042 0.000 0.991 262 F HN 0.042 nan 8.300 nan 0.000 0.474 263 G N 0.597 109.525 108.800 0.213 0.000 2.469 263 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.220 263 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.220 263 G C 1.678 176.644 174.900 0.109 0.000 1.136 263 G CA 1.360 46.535 45.100 0.126 0.000 0.759 263 G HN 0.560 nan 8.290 nan 0.000 0.562 264 I N -3.053 117.586 120.570 0.115 0.000 2.333 264 I HA 0.211 4.380 4.170 -0.002 0.000 0.246 264 I C 2.432 178.595 176.117 0.076 0.000 1.106 264 I CA 0.919 62.275 61.300 0.094 0.000 1.411 264 I CB -0.277 37.784 38.000 0.101 0.000 1.082 264 I HN 0.049 nan 8.210 nan 0.000 0.420 265 F N 2.643 122.569 119.950 -0.040 0.000 2.325 265 F HA 0.203 4.728 4.527 -0.002 0.000 0.299 265 F C 2.243 178.000 175.800 -0.071 0.000 1.090 265 F CA 1.110 59.057 58.000 -0.089 0.000 1.392 265 F CB -0.438 38.486 39.000 -0.127 0.000 1.053 265 F HN 0.096 nan 8.300 nan 0.000 0.521 266 G N 0.966 109.803 108.800 0.062 0.000 2.476 266 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.218 266 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.218 266 G C -0.796 174.054 174.900 -0.083 0.000 1.164 266 G CA 0.990 46.111 45.100 0.035 0.000 0.768 266 G HN 0.310 nan 8.290 nan 0.000 0.560 267 P HA 0.021 nan 4.420 nan 0.000 0.214 267 P C 2.052 179.188 177.300 -0.273 0.000 1.162 267 P CA 0.557 63.589 63.100 -0.113 0.000 0.874 267 P CB -0.057 31.608 31.700 -0.058 0.000 0.784 268 I N -1.616 118.688 120.570 -0.443 0.000 2.145 268 I HA -0.307 3.862 4.170 -0.002 0.000 0.244 268 I C 2.269 177.634 176.117 -1.253 0.000 1.075 268 I CA 1.797 62.625 61.300 -0.787 0.000 1.332 268 I CB -0.756 36.708 38.000 -0.893 0.000 1.033 268 I HN -0.104 nan 8.210 nan 0.000 0.410 269 F N 1.798 120.950 119.950 -1.330 0.000 2.216 269 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 269 F C 2.140 177.700 175.800 -0.401 0.000 1.085 269 F CA 1.738 59.158 58.000 -0.966 0.000 1.326 269 F CB -0.550 38.028 39.000 -0.704 0.000 1.027 269 F HN 0.077 nan 8.300 nan 0.000 0.497 270 N N -0.143 118.438 118.700 -0.197 0.000 2.223 270 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 270 N C 1.667 177.119 175.510 -0.096 0.000 1.016 270 N CA 1.024 54.039 53.050 -0.058 0.000 0.863 270 N CB -0.003 38.492 38.487 0.013 0.000 0.983 270 N HN 0.336 nan 8.380 nan 0.000 0.429 271 K N 0.326 120.626 120.400 -0.168 0.000 1.973 271 K HA -0.122 4.196 4.320 -0.002 0.000 0.210 271 K C 1.751 178.408 176.600 0.094 0.000 1.045 271 K CA 1.230 57.503 56.287 -0.022 0.000 0.937 271 K CB -0.209 32.297 32.500 0.009 0.000 0.721 271 K HN 0.206 nan 8.250 nan 0.000 0.438 272 W N 0.697 121.890 121.300 -0.178 0.000 2.290 272 W HA -0.206 4.452 4.660 -0.002 0.000 0.311 272 W C 2.177 178.559 176.519 -0.228 0.000 1.238 272 W CA 0.560 57.779 57.345 -0.209 0.000 1.255 272 W CB -1.449 27.845 29.460 -0.276 0.000 1.145 272 W HN 0.019 nan 8.180 nan 0.000 0.506 273 V N 0.394 120.243 119.914 -0.108 0.000 2.515 273 V HA -0.206 3.912 4.120 -0.002 0.000 0.250 273 V C 1.931 178.052 176.094 0.045 0.000 1.058 273 V CA 1.686 63.955 62.300 -0.051 0.000 1.064 273 V CB -0.268 31.532 31.823 -0.039 0.000 0.675 273 V HN 0.144 nan 8.190 nan 0.000 0.461 274 L N -0.018 121.229 121.223 0.042 0.000 2.084 274 L HA 0.198 4.537 4.340 -0.002 0.000 0.202 274 L C 2.756 179.647 176.870 0.034 0.000 1.074 274 L CA 1.343 56.208 54.840 0.041 0.000 0.757 274 L CB -1.367 40.718 42.059 0.043 0.000 0.918 274 L HN 0.417 nan 8.230 nan 0.000 0.444 275 G N 0.187 109.018 108.800 0.052 0.000 2.553 275 G HA2 -0.396 3.562 3.960 -0.002 0.000 0.218 275 G HA3 -0.396 3.562 3.960 -0.002 0.000 0.218 275 G C 1.510 176.424 174.900 0.023 0.000 1.195 275 G CA 1.217 46.342 45.100 0.043 0.000 0.779 275 G HN 0.174 nan 8.290 nan 0.000 0.577 276 M N 0.511 120.126 119.600 0.026 0.000 2.337 276 M HA -0.087 4.391 4.480 -0.002 0.000 0.261 276 M C 2.460 178.776 176.300 0.027 0.000 1.067 276 M CA 1.417 56.725 55.300 0.014 0.000 1.074 276 M CB -0.353 32.259 32.600 0.021 0.000 1.395 276 M HN 0.397 nan 8.290 nan 0.000 0.431 277 Q N -0.549 119.266 119.800 0.025 0.000 2.123 277 Q HA -0.160 4.178 4.340 -0.002 0.000 0.199 277 Q C 1.441 177.461 176.000 0.033 0.000 0.966 277 Q CA 1.465 57.282 55.803 0.024 0.000 0.845 277 Q CB 0.033 28.767 28.738 -0.007 0.000 0.907 277 Q HN 0.549 nan 8.270 nan 0.000 0.439 278 D N 0.622 121.030 120.400 0.014 0.000 2.087 278 D HA -0.169 4.470 4.640 -0.002 0.000 0.201 278 D C 1.909 178.221 176.300 0.021 0.000 0.980 278 D CA 0.641 54.647 54.000 0.010 0.000 0.849 278 D CB -0.621 40.177 40.800 -0.003 0.000 1.001 278 D HN 0.151 nan 8.370 nan 0.000 0.452 279 L N 0.788 122.010 121.223 -0.002 0.000 1.997 279 L HA -0.265 4.073 4.340 -0.002 0.000 0.227 279 L C 2.477 179.326 176.870 -0.035 0.000 1.087 279 L CA 1.516 56.341 54.840 -0.025 0.000 0.797 279 L CB -0.388 41.654 42.059 -0.028 0.000 0.902 279 L HN 0.045 nan 8.230 nan 0.000 0.441 280 L N -0.992 120.229 121.223 -0.002 0.000 2.187 280 L HA -0.275 4.063 4.340 -0.002 0.000 0.213 280 L C 2.524 179.374 176.870 -0.033 0.000 1.100 280 L CA 1.239 56.085 54.840 0.010 0.000 0.765 280 L CB -0.788 41.312 42.059 0.069 0.000 0.904 280 L HN 0.494 nan 8.230 nan 0.000 0.437 281 H N 0.569 119.543 119.070 -0.160 0.000 2.352 281 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 281 H C 2.334 177.170 175.328 -0.820 0.000 1.097 281 H CA 1.649 57.438 56.048 -0.431 0.000 1.311 281 H CB 0.120 29.695 29.762 -0.311 0.000 1.377 281 H HN 0.130 nan 8.280 nan 0.000 0.504 282 R N -0.250 119.935 120.500 -0.524 0.000 2.132 282 R HA -0.129 4.209 4.340 -0.002 0.000 0.233 282 R C 1.865 177.828 176.300 -0.562 0.000 1.125 282 R CA 1.816 57.626 56.100 -0.484 0.000 0.914 282 R CB -1.059 29.103 30.300 -0.230 0.000 0.845 282 R HN 0.188 nan 8.270 nan 0.000 0.431 283 V N 2.120 121.826 119.914 -0.347 0.000 3.416 283 V HA -0.208 3.911 4.120 -0.002 0.000 0.276 283 V C 0.614 176.600 176.094 -0.179 0.000 1.274 283 V CA 2.202 64.380 62.300 -0.203 0.000 1.273 283 V CB -2.003 29.773 31.823 -0.079 0.000 1.066 283 V HN 0.694 nan 8.190 nan 0.000 0.586 284 H N -5.062 113.799 119.070 -0.348 0.000 2.532 284 H HA 0.231 4.786 4.556 -0.002 0.000 0.173 284 H C 1.233 176.338 175.328 -0.373 0.000 1.048 284 H CA 0.144 56.003 56.048 -0.314 0.000 0.784 284 H CB -0.806 28.744 29.762 -0.354 0.000 0.852 284 H HN 0.277 nan 8.280 nan 0.000 0.537 285 G N 1.036 109.211 108.800 -1.041 0.000 2.422 285 G HA2 0.028 3.986 3.960 -0.002 0.000 0.301 285 G HA3 0.028 3.986 3.960 -0.002 0.000 0.301 285 G C 1.584 176.222 174.900 -0.436 0.000 0.981 285 G CA 1.600 46.221 45.100 -0.799 0.000 0.994 285 G HN 1.828 nan 8.290 nan 0.000 0.514 286 G N -0.858 107.702 108.800 -0.399 0.000 2.234 286 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.260 286 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.260 286 G C 0.486 175.672 174.900 0.477 0.000 0.987 286 G CA 0.870 46.187 45.100 0.362 0.000 0.625 286 G HN 1.916 nan 8.290 nan 0.000 0.532 287 N N 0.920 119.790 118.700 0.284 0.000 2.434 287 N HA 0.298 5.036 4.740 -0.002 0.000 0.268 287 N C 1.588 177.311 175.510 0.353 0.000 1.256 287 N CA 0.595 53.794 53.050 0.248 0.000 0.914 287 N CB 0.113 38.678 38.487 0.130 0.000 1.088 287 N HN 0.364 nan 8.380 nan 0.000 0.478 288 I N 2.647 123.388 120.570 0.285 0.000 2.229 288 I HA -0.401 3.767 4.170 -0.002 0.000 0.250 288 I C 1.343 177.599 176.117 0.231 0.000 1.096 288 I CA 1.556 63.005 61.300 0.248 0.000 1.358 288 I CB -0.025 38.071 38.000 0.160 0.000 1.047 288 I HN 0.634 nan 8.210 nan 0.000 0.422 289 T N 0.348 115.007 114.554 0.175 0.000 2.668 289 T HA -0.156 4.193 4.350 -0.002 0.000 0.258 289 T C 1.743 176.520 174.700 0.128 0.000 1.051 289 T CA 1.333 63.506 62.100 0.121 0.000 1.155 289 T CB -0.137 68.776 68.868 0.074 0.000 0.864 289 T HN 0.282 nan 8.240 nan 0.000 0.413 290 K N -0.040 120.440 120.400 0.133 0.000 2.362 290 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 290 K C 1.881 178.590 176.600 0.182 0.000 1.045 290 K CA 0.859 57.217 56.287 0.120 0.000 0.936 290 K CB 0.005 32.557 32.500 0.087 0.000 0.747 290 K HN 0.366 nan 8.250 nan 0.000 0.467 291 W N 0.590 121.893 121.300 0.005 0.000 2.558 291 W HA -0.054 4.605 4.660 -0.002 0.000 0.317 291 W C 1.767 178.163 176.519 -0.205 0.000 1.139 291 W CA 0.317 57.547 57.345 -0.192 0.000 1.408 291 W CB -0.839 28.476 29.460 -0.242 0.000 1.184 291 W HN -0.288 nan 8.180 nan 0.000 0.481 292 V N 1.820 121.825 119.914 0.152 0.000 2.511 292 V HA -0.344 3.775 4.120 -0.002 0.000 0.257 292 V C 2.389 178.426 176.094 -0.094 0.000 1.088 292 V CA 1.786 64.082 62.300 -0.007 0.000 1.098 292 V CB -1.022 30.855 31.823 0.091 0.000 0.674 292 V HN 0.168 nan 8.190 nan 0.000 0.470 293 L N -1.435 119.777 121.223 -0.020 0.000 2.022 293 L HA -0.148 4.191 4.340 -0.002 0.000 0.204 293 L C 2.453 179.283 176.870 -0.068 0.000 1.076 293 L CA 1.994 56.817 54.840 -0.029 0.000 0.749 293 L CB -0.549 41.518 42.059 0.012 0.000 0.903 293 L HN 0.319 nan 8.230 nan 0.000 0.439 294 M N 0.078 119.652 119.600 -0.043 0.000 2.337 294 M HA -0.162 4.316 4.480 -0.002 0.000 0.261 294 M C 1.836 178.024 176.300 -0.187 0.000 1.067 294 M CA 1.846 57.113 55.300 -0.054 0.000 1.074 294 M CB -0.420 32.178 32.600 -0.003 0.000 1.395 294 M HN 0.305 nan 8.290 nan 0.000 0.431 295 G N -0.318 108.216 108.800 -0.444 0.000 2.524 295 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.215 295 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.215 295 G C 1.344 175.964 174.900 -0.466 0.000 1.239 295 G CA 0.747 45.191 45.100 -1.093 0.000 0.798 295 G HN 0.576 nan 8.290 nan 0.000 0.557 296 G N 0.953 109.589 108.800 -0.272 0.000 2.499 296 G HA2 0.046 4.005 3.960 -0.002 0.000 0.221 296 G HA3 0.046 4.005 3.960 -0.002 0.000 0.221 296 G C 1.896 176.717 174.900 -0.133 0.000 1.109 296 G CA 1.608 46.631 45.100 -0.129 0.000 0.749 296 G HN 0.694 nan 8.290 nan 0.000 0.568 297 A N 1.326 124.094 122.820 -0.086 0.000 1.835 297 A HA 0.025 4.343 4.320 -0.002 0.000 0.215 297 A C 2.339 179.874 177.584 -0.081 0.000 1.199 297 A CA 1.509 53.547 52.037 0.001 0.000 0.615 297 A CB -0.331 18.689 19.000 0.033 0.000 0.838 297 A HN 0.240 nan 8.150 nan 0.000 0.444 298 I N 0.219 120.753 120.570 -0.059 0.000 2.142 298 I HA -0.199 3.969 4.170 -0.002 0.000 0.240 298 I C 2.777 178.846 176.117 -0.079 0.000 1.078 298 I CA 1.620 62.908 61.300 -0.020 0.000 1.343 298 I CB -2.295 35.746 38.000 0.068 0.000 1.046 298 I HN 0.360 nan 8.210 nan 0.000 0.405 299 G N 1.150 109.905 108.800 -0.075 0.000 2.574 299 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 299 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 299 G C 1.757 176.494 174.900 -0.271 0.000 1.173 299 G CA 1.336 46.385 45.100 -0.085 0.000 0.772 299 G HN 0.500 nan 8.290 nan 0.000 0.585 300 G N 0.744 109.189 108.800 -0.591 0.000 2.459 300 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 300 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 300 G C 1.746 176.129 174.900 -0.862 0.000 1.183 300 G CA 1.069 45.408 45.100 -1.268 0.000 0.776 300 G HN 0.493 nan 8.290 nan 0.000 0.552 301 L N 0.621 121.535 121.223 -0.514 0.000 2.270 301 L HA -0.105 4.234 4.340 -0.002 0.000 0.217 301 L C 2.549 179.399 176.870 -0.033 0.000 1.107 301 L CA 1.221 56.018 54.840 -0.072 0.000 0.772 301 L CB -0.760 41.319 42.059 0.032 0.000 0.902 301 L HN 0.293 nan 8.230 nan 0.000 0.439 302 C N -0.933 118.316 119.300 -0.085 0.000 2.518 302 C HA 0.101 4.560 4.460 -0.002 0.000 0.279 302 C C 2.793 177.782 174.990 -0.002 0.000 1.279 302 C CA 0.374 59.382 59.018 -0.017 0.000 1.703 302 C CB -1.590 26.146 27.740 -0.008 0.000 2.072 302 C HN 0.706 nan 8.230 nan 0.000 0.487 303 G N 0.616 109.382 108.800 -0.055 0.000 2.476 303 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.218 303 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.218 303 G C 1.624 176.560 174.900 0.061 0.000 1.164 303 G CA 1.121 46.213 45.100 -0.013 0.000 0.768 303 G HN 0.546 nan 8.290 nan 0.000 0.560 304 L N -0.160 121.107 121.223 0.074 0.000 1.971 304 L HA -0.056 4.282 4.340 -0.002 0.000 0.215 304 L C 2.899 179.879 176.870 0.184 0.000 1.072 304 L CA 1.360 56.292 54.840 0.153 0.000 0.758 304 L CB -0.215 41.977 42.059 0.222 0.000 0.889 304 L HN 0.236 nan 8.230 nan 0.000 0.433 305 L N -0.568 120.742 121.223 0.146 0.000 2.093 305 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 305 L C 2.476 179.436 176.870 0.151 0.000 1.085 305 L CA 1.047 55.975 54.840 0.147 0.000 0.755 305 L CB -0.994 41.133 42.059 0.112 0.000 0.904 305 L HN 0.445 nan 8.230 nan 0.000 0.435 306 G N -1.225 107.658 108.800 0.139 0.000 2.586 306 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.215 306 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.215 306 G C 1.204 176.229 174.900 0.208 0.000 1.128 306 G CA 0.450 45.634 45.100 0.140 0.000 0.774 306 G HN 0.305 nan 8.290 nan 0.000 0.543 307 F N 0.197 120.180 119.950 0.056 0.000 2.536 307 F HA 0.119 4.645 4.527 -0.002 0.000 0.278 307 F C 2.489 178.341 175.800 0.086 0.000 0.945 307 F CA 0.765 58.800 58.000 0.059 0.000 1.244 307 F CB -0.272 38.749 39.000 0.035 0.000 1.118 307 F HN -0.002 nan 8.300 nan 0.000 0.725 308 V N -0.393 119.665 119.914 0.240 0.000 2.594 308 V HA 0.192 4.311 4.120 -0.002 0.000 0.253 308 V C 0.744 176.895 176.094 0.095 0.000 1.069 308 V CA 1.285 63.678 62.300 0.155 0.000 1.082 308 V CB -1.515 30.434 31.823 0.210 0.000 0.680 308 V HN 0.481 nan 8.190 nan 0.000 0.469 309 A N -0.744 122.147 122.820 0.117 0.000 3.200 309 A HA 0.645 4.963 4.320 -0.002 0.000 0.274 309 A C -1.483 176.181 177.584 0.134 0.000 1.220 309 A CA -0.388 51.735 52.037 0.143 0.000 0.904 309 A CB 0.369 19.512 19.000 0.240 0.000 1.415 309 A HN 0.288 nan 8.150 nan 0.000 0.630 310 P HA -0.322 nan 4.420 nan 0.000 0.219 310 P C 1.907 179.265 177.300 0.096 0.000 1.153 310 P CA 2.607 65.763 63.100 0.093 0.000 0.865 310 P CB 0.311 32.055 31.700 0.074 0.000 0.788 311 A N -0.506 122.379 122.820 0.108 0.000 1.883 311 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 311 A C 2.323 179.917 177.584 0.018 0.000 1.186 311 A CA 2.875 54.950 52.037 0.064 0.000 0.624 311 A CB -2.092 16.923 19.000 0.024 0.000 0.822 311 A HN 0.373 nan 8.150 nan 0.000 0.444 312 T N -2.891 111.671 114.554 0.014 0.000 2.897 312 T HA -0.022 4.327 4.350 -0.002 0.000 0.271 312 T C 1.293 175.996 174.700 0.004 0.000 1.084 312 T CA 1.608 63.683 62.100 -0.041 0.000 1.123 312 T CB -0.371 68.471 68.868 -0.044 0.000 0.865 312 T HN 0.389 nan 8.240 nan 0.000 0.496 313 S N -0.692 115.031 115.700 0.039 0.000 2.618 313 S HA 0.624 5.092 4.470 -0.002 0.000 0.284 313 S C 0.895 175.519 174.600 0.040 0.000 1.102 313 S CA 0.126 58.353 58.200 0.045 0.000 0.984 313 S CB 0.499 63.735 63.200 0.061 0.000 1.280 313 S HN 1.338 nan 8.310 nan 0.000 0.525 314 G N -0.183 108.641 108.800 0.039 0.000 2.977 314 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.308 314 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.308 314 G C 0.913 175.815 174.900 0.003 0.000 1.491 314 G CA 0.074 45.189 45.100 0.026 0.000 0.971 314 G HN 1.400 nan 8.290 nan 0.000 0.557 315 G N -0.765 108.015 108.800 -0.034 0.000 2.721 315 G HA2 0.305 4.263 3.960 -0.002 0.000 0.218 315 G HA3 0.305 4.263 3.960 -0.002 0.000 0.218 315 G C 1.738 176.578 174.900 -0.102 0.000 1.265 315 G CA 3.044 48.078 45.100 -0.110 0.000 0.796 315 G HN 2.556 nan 8.290 nan 0.000 0.620 316 G N -1.940 106.819 108.800 -0.067 0.000 3.609 316 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.219 316 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.219 316 G C 1.215 176.222 174.900 0.178 0.000 0.951 316 G CA 0.438 45.553 45.100 0.026 0.000 0.867 316 G HN 0.322 nan 8.290 nan 0.000 0.478 317 F N 1.695 121.670 119.950 0.041 0.000 2.008 317 F HA -0.249 4.277 4.527 -0.002 0.000 0.297 317 F C 2.732 178.569 175.800 0.062 0.000 1.156 317 F CA 1.772 59.799 58.000 0.045 0.000 1.191 317 F CB -0.464 38.552 39.000 0.027 0.000 0.955 317 F HN 0.142 nan 8.300 nan 0.000 0.497 318 N N 0.639 119.509 118.700 0.284 0.000 2.247 318 N HA -0.281 4.458 4.740 -0.002 0.000 0.187 318 N C 1.247 176.867 175.510 0.184 0.000 0.885 318 N CA 2.483 55.643 53.050 0.183 0.000 0.910 318 N CB -0.951 37.626 38.487 0.150 0.000 1.055 318 N HN 0.294 nan 8.380 nan 0.000 0.813 319 L N -1.917 119.435 121.223 0.216 0.000 2.610 319 L HA 0.211 4.549 4.340 -0.002 0.000 0.232 319 L C 1.490 178.526 176.870 0.276 0.000 1.149 319 L CA 0.894 55.907 54.840 0.287 0.000 0.872 319 L CB -0.453 41.772 42.059 0.277 0.000 0.992 319 L HN 0.131 nan 8.230 nan 0.000 0.447 320 I N 1.118 121.814 120.570 0.211 0.000 2.090 320 I HA -0.130 4.038 4.170 -0.002 0.000 0.236 320 I C 0.245 176.445 176.117 0.138 0.000 1.064 320 I CA 1.559 62.962 61.300 0.171 0.000 1.324 320 I CB -2.242 35.847 38.000 0.148 0.000 1.044 320 I HN 0.256 nan 8.210 nan 0.000 0.399 321 P HA -0.169 nan 4.420 nan 0.000 0.216 321 P C 1.929 179.265 177.300 0.060 0.000 1.157 321 P CA 1.420 64.552 63.100 0.053 0.000 0.880 321 P CB -0.076 31.639 31.700 0.025 0.000 0.791 322 I N -0.793 119.822 120.570 0.076 0.000 2.335 322 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 322 I C 2.103 178.237 176.117 0.028 0.000 1.129 322 I CA 1.736 63.026 61.300 -0.018 0.000 1.402 322 I CB -1.946 36.027 38.000 -0.046 0.000 1.069 322 I HN -0.067 nan 8.210 nan 0.000 0.424 323 A N 0.180 123.183 122.820 0.305 0.000 2.021 323 A HA -0.052 4.266 4.320 -0.002 0.000 0.216 323 A C 2.328 180.033 177.584 0.202 0.000 1.163 323 A CA 1.342 53.623 52.037 0.407 0.000 0.676 323 A CB -0.717 18.514 19.000 0.384 0.000 0.818 323 A HN 0.395 nan 8.150 nan 0.000 0.453 324 T N 0.326 114.959 114.554 0.133 0.000 2.904 324 T HA 0.074 4.423 4.350 -0.002 0.000 0.267 324 T C 2.047 176.787 174.700 0.068 0.000 1.059 324 T CA 1.163 63.319 62.100 0.093 0.000 1.137 324 T CB -0.253 68.654 68.868 0.064 0.000 0.879 324 T HN 0.508 nan 8.240 nan 0.000 0.467 325 A N 0.752 123.597 122.820 0.041 0.000 2.168 325 A HA 0.447 4.766 4.320 -0.002 0.000 0.215 325 A C 1.948 179.540 177.584 0.013 0.000 1.152 325 A CA 0.900 52.945 52.037 0.013 0.000 0.716 325 A CB -0.961 18.027 19.000 -0.020 0.000 0.794 325 A HN 0.814 nan 8.150 nan 0.000 0.465 326 G N -0.458 108.364 108.800 0.036 0.000 2.182 326 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.248 326 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.248 326 G C 0.297 175.193 174.900 -0.006 0.000 1.042 326 G CA 0.440 45.567 45.100 0.045 0.000 0.775 326 G HN 0.668 nan 8.290 nan 0.000 0.501 327 N N -1.030 117.607 118.700 -0.106 0.000 2.461 327 N HA 0.215 4.954 4.740 -0.002 0.000 0.188 327 N C -0.186 175.145 175.510 -0.298 0.000 1.134 327 N CA 0.069 52.975 53.050 -0.239 0.000 0.878 327 N CB 0.139 38.399 38.487 -0.378 0.000 0.972 327 N HN 0.372 nan 8.380 nan 0.000 0.456 328 F N 1.190 121.160 119.950 0.034 0.000 2.427 328 F HA 0.238 4.764 4.527 -0.002 0.000 0.346 328 F C 0.873 176.692 175.800 0.032 0.000 1.120 328 F CA -1.536 56.488 58.000 0.041 0.000 1.033 328 F CB 1.049 40.084 39.000 0.059 0.000 1.126 328 F HN -0.143 nan 8.300 nan 0.000 0.462 329 S N 3.077 118.905 115.700 0.214 0.000 2.569 329 S HA 0.017 4.485 4.470 -0.002 0.000 0.274 329 S C 1.346 176.020 174.600 0.123 0.000 1.353 329 S CA -0.684 57.589 58.200 0.122 0.000 1.023 329 S CB 0.594 63.845 63.200 0.085 0.000 0.876 329 S HN 0.822 nan 8.310 nan 0.000 0.540 330 M N 3.276 122.919 119.600 0.072 0.000 2.110 330 M HA -0.012 4.466 4.480 -0.002 0.000 0.257 330 M C 2.013 178.350 176.300 0.062 0.000 1.071 330 M CA 2.636 57.966 55.300 0.049 0.000 1.096 330 M CB -1.620 30.989 32.600 0.015 0.000 1.300 330 M HN 0.910 nan 8.290 nan 0.000 0.411 331 G N 0.028 108.864 108.800 0.061 0.000 2.553 331 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.218 331 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.218 331 G C 1.495 176.462 174.900 0.112 0.000 1.195 331 G CA 1.604 46.747 45.100 0.073 0.000 0.779 331 G HN 0.585 nan 8.290 nan 0.000 0.577 332 M N 0.592 120.264 119.600 0.120 0.000 2.146 332 M HA -0.070 4.408 4.480 -0.002 0.000 0.256 332 M C 2.345 178.723 176.300 0.130 0.000 1.075 332 M CA 1.351 56.747 55.300 0.160 0.000 1.082 332 M CB -0.589 32.144 32.600 0.222 0.000 1.355 332 M HN 0.255 nan 8.290 nan 0.000 0.402 333 L N -1.694 119.578 121.223 0.083 0.000 1.976 333 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 333 L C 2.311 179.215 176.870 0.055 0.000 1.071 333 L CA 1.363 56.206 54.840 0.005 0.000 0.746 333 L CB -1.081 40.989 42.059 0.019 0.000 0.890 333 L HN 0.151 nan 8.230 nan 0.000 0.432 334 V N 0.020 119.988 119.914 0.090 0.000 2.278 334 V HA -0.384 3.735 4.120 -0.002 0.000 0.251 334 V C 2.215 178.418 176.094 0.182 0.000 1.062 334 V CA 2.434 64.815 62.300 0.135 0.000 1.038 334 V CB -0.700 31.194 31.823 0.119 0.000 0.646 334 V HN 0.388 nan 8.190 nan 0.000 0.447 335 F N 0.727 120.704 119.950 0.044 0.000 2.010 335 F HA -0.251 4.275 4.527 -0.003 0.000 0.296 335 F C 2.271 178.088 175.800 0.028 0.000 1.146 335 F CA 2.356 60.375 58.000 0.033 0.000 1.181 335 F CB -0.330 38.680 39.000 0.016 0.000 0.965 335 F HN 0.056 nan 8.300 nan 0.000 0.480 336 I N -0.346 120.142 120.570 -0.136 0.000 2.300 336 I HA -0.342 3.826 4.170 -0.002 0.000 0.252 336 I C 2.300 178.329 176.117 -0.147 0.000 1.119 336 I CA 1.480 62.621 61.300 -0.266 0.000 1.384 336 I CB -0.812 37.057 38.000 -0.218 0.000 1.062 336 I HN 0.291 nan 8.210 nan 0.000 0.426 337 F N 1.630 121.465 119.950 -0.191 0.000 2.039 337 F HA -0.162 4.363 4.527 -0.002 0.000 0.294 337 F C 2.437 178.170 175.800 -0.113 0.000 1.130 337 F CA 1.621 59.536 58.000 -0.142 0.000 1.189 337 F CB -0.807 38.114 39.000 -0.131 0.000 0.983 337 F HN -0.250 nan 8.300 nan 0.000 0.471 338 V N 0.995 120.818 119.914 -0.152 0.000 2.250 338 V HA -0.382 3.737 4.120 -0.002 0.000 0.250 338 V C 2.754 178.702 176.094 -0.243 0.000 1.060 338 V CA 2.225 64.396 62.300 -0.214 0.000 1.030 338 V CB -1.806 29.981 31.823 -0.060 0.000 0.643 338 V HN 0.522 nan 8.190 nan 0.000 0.445 339 A N -0.838 121.762 122.820 -0.366 0.000 2.019 339 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 339 A C 2.380 179.830 177.584 -0.224 0.000 1.164 339 A CA 1.707 53.513 52.037 -0.385 0.000 0.644 339 A CB -0.445 18.073 19.000 -0.802 0.000 0.805 339 A HN 0.536 nan 8.150 nan 0.000 0.449 340 R N -0.987 119.391 120.500 -0.203 0.000 2.112 340 R HA 0.031 4.369 4.340 -0.002 0.000 0.216 340 R C 2.011 178.295 176.300 -0.026 0.000 1.080 340 R CA 1.068 57.111 56.100 -0.095 0.000 0.996 340 R CB -0.301 29.959 30.300 -0.067 0.000 0.902 340 R HN 0.413 nan 8.270 nan 0.000 0.449 341 V N 1.783 121.644 119.914 -0.090 0.000 2.255 341 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 341 V C 2.348 178.533 176.094 0.152 0.000 1.051 341 V CA 1.783 64.149 62.300 0.110 0.000 1.018 341 V CB -0.461 31.406 31.823 0.074 0.000 0.641 341 V HN 0.231 nan 8.190 nan 0.000 0.445 342 I N 1.146 121.738 120.570 0.037 0.000 2.052 342 I HA -0.305 3.864 4.170 -0.002 0.000 0.235 342 I C 2.846 178.993 176.117 0.051 0.000 1.046 342 I CA 2.431 63.743 61.300 0.021 0.000 1.308 342 I CB -1.048 36.935 38.000 -0.028 0.000 1.031 342 I HN 0.511 nan 8.210 nan 0.000 0.395 343 T N -2.169 112.406 114.554 0.035 0.000 2.849 343 T HA -0.169 4.180 4.350 -0.002 0.000 0.270 343 T C 1.656 176.420 174.700 0.107 0.000 1.066 343 T CA 1.950 64.085 62.100 0.059 0.000 1.130 343 T CB -0.929 67.960 68.868 0.035 0.000 0.864 343 T HN 0.322 nan 8.240 nan 0.000 0.481 344 T N 1.911 116.547 114.554 0.136 0.000 2.896 344 T HA 0.245 4.594 4.350 -0.002 0.000 0.263 344 T C 1.930 176.778 174.700 0.247 0.000 1.050 344 T CA 0.617 62.836 62.100 0.199 0.000 1.140 344 T CB -0.361 68.658 68.868 0.252 0.000 0.877 344 T HN 0.261 nan 8.240 nan 0.000 0.457 345 L N 0.146 121.492 121.223 0.206 0.000 2.017 345 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 345 L C 2.405 179.367 176.870 0.155 0.000 1.073 345 L CA 0.878 55.810 54.840 0.154 0.000 0.745 345 L CB -0.517 41.592 42.059 0.082 0.000 0.894 345 L HN 0.193 nan 8.230 nan 0.000 0.432 346 L N -0.427 120.873 121.223 0.127 0.000 1.944 346 L HA -0.306 4.032 4.340 -0.002 0.000 0.218 346 L C 2.699 179.672 176.870 0.172 0.000 1.075 346 L CA 2.032 56.946 54.840 0.123 0.000 0.767 346 L CB -0.659 41.459 42.059 0.098 0.000 0.890 346 L HN 0.331 nan 8.230 nan 0.000 0.434 347 C N -1.479 117.936 119.300 0.191 0.000 2.403 347 C HA -0.207 4.251 4.460 -0.002 0.000 0.277 347 C C 2.576 177.722 174.990 0.259 0.000 1.248 347 C CA 0.631 59.784 59.018 0.224 0.000 1.762 347 C CB -1.284 26.575 27.740 0.199 0.000 2.014 347 C HN 0.586 nan 8.230 nan 0.000 0.486 348 F N 1.679 121.695 119.950 0.111 0.000 2.220 348 F HA 0.029 4.555 4.527 -0.002 0.000 0.290 348 F C 2.473 178.332 175.800 0.099 0.000 1.080 348 F CA 1.553 59.611 58.000 0.097 0.000 1.318 348 F CB -0.642 38.428 39.000 0.117 0.000 1.063 348 F HN 0.003 nan 8.300 nan 0.000 0.498 349 S N -0.351 115.390 115.700 0.069 0.000 2.469 349 S HA -0.131 4.338 4.470 -0.002 0.000 0.238 349 S C 1.594 176.218 174.600 0.039 0.000 0.998 349 S CA 1.033 59.227 58.200 -0.011 0.000 0.957 349 S CB -0.781 62.455 63.200 0.059 0.000 0.764 349 S HN 0.452 nan 8.310 nan 0.000 0.514 350 S N 0.920 116.690 115.700 0.116 0.000 2.667 350 S HA 0.383 4.851 4.470 -0.002 0.000 0.251 350 S C 1.179 175.973 174.600 0.322 0.000 1.075 350 S CA 0.102 58.464 58.200 0.271 0.000 1.130 350 S CB -0.564 62.841 63.200 0.343 0.000 0.795 350 S HN 0.530 nan 8.310 nan 0.000 0.462 351 G N 0.829 109.695 108.800 0.110 0.000 2.439 351 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.305 351 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.305 351 G C 0.381 175.115 174.900 -0.275 0.000 0.966 351 G CA 0.213 45.303 45.100 -0.016 0.000 0.890 351 G HN 1.334 nan 8.290 nan 0.000 0.513 352 A N 0.472 123.069 122.820 -0.371 0.000 2.340 352 A HA 0.692 5.010 4.320 -0.002 0.000 0.268 352 A C -1.218 176.167 177.584 -0.333 0.000 1.100 352 A CA -1.272 50.323 52.037 -0.737 0.000 0.803 352 A CB 0.756 19.415 19.000 -0.567 0.000 1.043 352 A HN 0.224 nan 8.150 nan 0.000 0.488 353 P HA 0.265 nan 4.420 nan 0.000 0.264 353 P C 0.022 177.336 177.300 0.025 0.000 1.537 353 P CA 0.683 63.717 63.100 -0.110 0.000 1.189 353 P CB 0.017 31.658 31.700 -0.098 0.000 1.687 354 G N 1.719 110.584 108.800 0.108 0.000 2.691 354 G HA2 0.491 4.449 3.960 -0.002 0.000 0.298 354 G HA3 0.491 4.449 3.960 -0.002 0.000 0.298 354 G C -0.400 174.670 174.900 0.283 0.000 1.471 354 G CA -0.528 44.684 45.100 0.186 0.000 0.912 354 G HN 0.413 nan 8.290 nan 0.000 0.553 355 G N -0.571 108.337 108.800 0.180 0.000 2.636 355 G HA2 0.460 4.419 3.960 -0.002 0.000 0.246 355 G HA3 0.460 4.419 3.960 -0.002 0.000 0.246 355 G C 0.570 175.412 174.900 -0.096 0.000 1.216 355 G CA -0.277 44.888 45.100 0.107 0.000 0.854 355 G HN 0.995 nan 8.290 nan 0.000 0.572 356 I N 0.245 120.628 120.570 -0.310 0.000 4.240 356 I HA 0.242 4.411 4.170 -0.002 0.000 0.331 356 I C 1.231 177.365 176.117 0.028 0.000 1.381 356 I CA -0.389 60.675 61.300 -0.392 0.000 1.136 356 I CB 0.037 37.400 38.000 -1.061 0.000 1.137 356 I HN 0.520 nan 8.210 nan 0.000 0.411 357 F N 2.305 122.255 119.950 -0.001 0.000 2.051 357 F HA -0.123 4.403 4.527 -0.003 0.000 0.296 357 F C 2.433 178.279 175.800 0.077 0.000 1.122 357 F CA 2.246 60.288 58.000 0.070 0.000 1.201 357 F CB -0.620 38.460 39.000 0.132 0.000 0.978 357 F HN 0.114 nan 8.300 nan 0.000 0.472 358 A N 0.521 123.446 122.820 0.176 0.000 1.865 358 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 358 A C -0.174 177.369 177.584 -0.067 0.000 1.191 358 A CA 1.994 54.038 52.037 0.011 0.000 0.623 358 A CB -2.236 16.653 19.000 -0.186 0.000 0.826 358 A HN 0.346 nan 8.150 nan 0.000 0.444 359 P HA -0.133 nan 4.420 nan 0.000 0.222 359 P C 1.435 178.727 177.300 -0.014 0.000 1.142 359 P CA 1.191 64.278 63.100 -0.022 0.000 0.788 359 P CB -0.095 31.611 31.700 0.010 0.000 0.767 360 M N -2.355 117.218 119.600 -0.046 0.000 2.435 360 M HA -0.006 4.473 4.480 -0.002 0.000 0.265 360 M C 1.866 178.122 176.300 -0.072 0.000 1.104 360 M CA 1.117 56.368 55.300 -0.083 0.000 1.140 360 M CB -0.447 32.094 32.600 -0.097 0.000 1.372 360 M HN -0.031 nan 8.290 nan 0.000 0.456 361 L N -0.099 121.065 121.223 -0.099 0.000 2.056 361 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 361 L C 2.797 179.688 176.870 0.036 0.000 1.078 361 L CA 1.232 56.036 54.840 -0.060 0.000 0.749 361 L CB -0.725 41.334 42.059 0.000 0.000 0.901 361 L HN 0.274 nan 8.230 nan 0.000 0.433 362 A N -0.137 122.720 122.820 0.061 0.000 1.933 362 A HA -0.168 4.150 4.320 -0.002 0.000 0.218 362 A C 2.242 179.878 177.584 0.086 0.000 1.175 362 A CA 1.350 53.442 52.037 0.091 0.000 0.628 362 A CB -0.620 18.425 19.000 0.076 0.000 0.814 362 A HN 0.337 nan 8.150 nan 0.000 0.444 363 L N -0.769 120.502 121.223 0.079 0.000 2.017 363 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 363 L C 2.862 179.826 176.870 0.156 0.000 1.073 363 L CA 1.224 56.152 54.840 0.148 0.000 0.745 363 L CB -0.706 41.413 42.059 0.101 0.000 0.894 363 L HN 0.482 nan 8.230 nan 0.000 0.432 364 G N -1.289 107.612 108.800 0.170 0.000 2.418 364 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.217 364 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.217 364 G C 1.544 176.557 174.900 0.188 0.000 1.158 364 G CA 1.286 46.577 45.100 0.318 0.000 0.771 364 G HN 0.283 nan 8.290 nan 0.000 0.545 365 T N 0.779 115.390 114.554 0.096 0.000 2.699 365 T HA -0.159 4.189 4.350 -0.002 0.000 0.268 365 T C 2.526 177.270 174.700 0.073 0.000 1.036 365 T CA 1.480 63.628 62.100 0.080 0.000 1.147 365 T CB -0.287 68.633 68.868 0.087 0.000 0.862 365 T HN 0.079 nan 8.240 nan 0.000 0.446 366 V N 1.157 121.097 119.914 0.044 0.000 2.379 366 V HA -0.064 4.055 4.120 -0.002 0.000 0.245 366 V C 2.332 178.341 176.094 -0.141 0.000 1.044 366 V CA 1.173 63.462 62.300 -0.018 0.000 1.036 366 V CB -0.599 31.223 31.823 -0.002 0.000 0.664 366 V HN 0.326 nan 8.190 nan 0.000 0.453 367 L N 1.522 122.580 121.223 -0.275 0.000 2.027 367 L HA 0.051 4.389 4.340 -0.002 0.000 0.206 367 L C 2.355 179.158 176.870 -0.112 0.000 1.074 367 L CA 2.437 56.985 54.840 -0.487 0.000 0.745 367 L CB -1.470 40.083 42.059 -0.844 0.000 0.898 367 L HN 0.251 nan 8.230 nan 0.000 0.433 368 G N -1.490 107.371 108.800 0.102 0.000 2.476 368 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.218 368 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.218 368 G C 1.422 176.427 174.900 0.175 0.000 1.164 368 G CA 1.380 46.592 45.100 0.187 0.000 0.768 368 G HN 0.446 nan 8.290 nan 0.000 0.560 369 T N 1.815 116.438 114.554 0.114 0.000 2.652 369 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 369 T C 2.819 177.550 174.700 0.050 0.000 1.039 369 T CA 1.904 64.068 62.100 0.107 0.000 1.153 369 T CB -0.598 68.333 68.868 0.106 0.000 0.863 369 T HN 0.423 nan 8.240 nan 0.000 0.428 370 A N 1.417 124.237 122.820 0.000 0.000 1.869 370 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 370 A C 2.030 179.580 177.584 -0.057 0.000 1.203 370 A CA 2.043 54.053 52.037 -0.045 0.000 0.638 370 A CB -1.278 17.655 19.000 -0.113 0.000 0.831 370 A HN 0.465 nan 8.150 nan 0.000 0.450 371 F N 1.027 120.866 119.950 -0.184 0.000 2.063 371 F HA -0.145 4.381 4.527 -0.003 0.000 0.298 371 F C 2.343 177.924 175.800 -0.365 0.000 1.109 371 F CA 1.738 59.587 58.000 -0.252 0.000 1.212 371 F CB -0.945 37.911 39.000 -0.239 0.000 0.973 371 F HN 0.252 nan 8.300 nan 0.000 0.480 372 G N 0.890 109.574 108.800 -0.194 0.000 2.764 372 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.219 372 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.219 372 G C 1.671 176.372 174.900 -0.331 0.000 1.259 372 G CA 1.713 46.611 45.100 -0.336 0.000 0.793 372 G HN 0.434 nan 8.290 nan 0.000 0.633 373 M N -0.143 119.366 119.600 -0.152 0.000 2.128 373 M HA -0.200 4.278 4.480 -0.002 0.000 0.253 373 M C 2.674 178.864 176.300 -0.184 0.000 1.079 373 M CA 1.656 56.884 55.300 -0.120 0.000 1.082 373 M CB -0.950 31.613 32.600 -0.062 0.000 1.335 373 M HN 0.169 nan 8.290 nan 0.000 0.401 374 V N 0.346 120.098 119.914 -0.271 0.000 2.295 374 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 374 V C 2.722 178.642 176.094 -0.290 0.000 1.049 374 V CA 2.090 64.222 62.300 -0.281 0.000 1.024 374 V CB -1.374 30.241 31.823 -0.347 0.000 0.648 374 V HN 0.556 nan 8.190 nan 0.000 0.447 375 A N -0.105 122.428 122.820 -0.478 0.000 1.855 375 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 375 A C 2.265 179.811 177.584 -0.063 0.000 1.191 375 A CA 1.719 53.569 52.037 -0.312 0.000 0.613 375 A CB -0.848 17.625 19.000 -0.879 0.000 0.829 375 A HN 0.327 nan 8.150 nan 0.000 0.442 376 V N 0.877 120.706 119.914 -0.141 0.000 3.025 376 V HA -0.266 3.852 4.120 -0.002 0.000 0.269 376 V C 1.806 177.892 176.094 -0.013 0.000 1.159 376 V CA 2.456 64.744 62.300 -0.019 0.000 1.171 376 V CB -1.297 30.515 31.823 -0.019 0.000 0.762 376 V HN 0.965 nan 8.190 nan 0.000 0.530 377 E N -2.559 117.615 120.200 -0.044 0.000 2.655 377 E HA 0.095 4.443 4.350 -0.002 0.000 0.212 377 E C 1.352 177.869 176.600 -0.139 0.000 0.927 377 E CA -0.051 56.305 56.400 -0.073 0.000 1.406 377 E CB -0.601 29.052 29.700 -0.078 0.000 1.385 377 E HN 0.316 nan 8.360 nan 0.000 0.748 378 L N 0.081 121.196 121.223 -0.179 0.000 2.395 378 L HA 0.341 4.679 4.340 -0.002 0.000 0.218 378 L C -0.367 176.001 176.870 -0.837 0.000 1.130 378 L CA 0.707 55.268 54.840 -0.465 0.000 0.826 378 L CB 0.270 42.046 42.059 -0.472 0.000 0.941 378 L HN 0.057 nan 8.230 nan 0.000 0.451 379 F N -0.367 119.497 119.950 -0.142 0.000 2.809 379 F HA 0.343 4.868 4.527 -0.002 0.000 0.369 379 F C -1.693 174.029 175.800 -0.129 0.000 1.225 379 F CA -1.859 56.035 58.000 -0.176 0.000 1.201 379 F CB 0.491 39.350 39.000 -0.234 0.000 1.527 379 F HN -0.157 nan 8.300 nan 0.000 0.565 380 P HA -0.155 nan 4.420 nan 0.000 0.233 380 P C 0.933 178.162 177.300 -0.119 0.000 1.167 380 P CA 0.990 64.041 63.100 -0.082 0.000 0.770 380 P CB 0.363 32.000 31.700 -0.106 0.000 0.837 381 Q N -1.671 118.119 119.800 -0.016 0.000 2.403 381 Q HA -0.068 4.271 4.340 -0.002 0.000 0.203 381 Q C 0.813 177.062 176.000 0.415 0.000 0.932 381 Q CA 0.792 56.660 55.803 0.109 0.000 0.945 381 Q CB -0.586 28.198 28.738 0.078 0.000 1.045 381 Q HN 0.228 nan 8.270 nan 0.000 0.511 382 Y N 0.851 121.311 120.300 0.267 0.000 2.462 382 Y HA 0.148 4.697 4.550 -0.002 0.000 0.261 382 Y C -0.137 175.973 175.900 0.350 0.000 1.146 382 Y CA -0.350 57.929 58.100 0.299 0.000 1.283 382 Y CB -0.264 38.329 38.460 0.222 0.000 1.090 382 Y HN 0.299 nan 8.280 nan 0.000 0.526 383 H N -0.968 118.255 119.070 0.254 0.000 2.677 383 H HA -0.175 4.380 4.556 -0.002 0.000 0.321 383 H C -0.111 175.315 175.328 0.164 0.000 1.171 383 H CA 0.196 56.341 56.048 0.163 0.000 1.139 383 H CB -2.161 27.675 29.762 0.123 0.000 1.515 383 H HN 0.165 nan 8.280 nan 0.000 0.423 384 L N 0.220 121.595 121.223 0.255 0.000 2.475 384 L HA 0.260 4.598 4.340 -0.002 0.000 0.253 384 L C 1.100 178.088 176.870 0.195 0.000 1.198 384 L CA 0.214 55.211 54.840 0.261 0.000 0.814 384 L CB 0.640 42.879 42.059 0.299 0.000 1.134 384 L HN 0.490 nan 8.230 nan 0.000 0.478 385 E N 0.498 120.830 120.200 0.219 0.000 2.768 385 E HA 0.263 4.611 4.350 -0.002 0.000 0.290 385 E C 0.433 177.154 176.600 0.203 0.000 1.100 385 E CA -0.051 56.445 56.400 0.160 0.000 0.768 385 E CB 1.153 30.920 29.700 0.111 0.000 1.501 385 E HN 0.722 nan 8.360 nan 0.000 0.384 386 A N 3.335 126.274 122.820 0.199 0.000 1.925 386 A HA -0.371 3.948 4.320 -0.002 0.000 0.244 386 A C 2.012 179.750 177.584 0.257 0.000 1.963 386 A CA 2.738 54.910 52.037 0.226 0.000 0.753 386 A CB -1.671 17.397 19.000 0.113 0.000 0.842 386 A HN 0.818 nan 8.150 nan 0.000 0.530 387 G N -1.437 107.456 108.800 0.156 0.000 2.562 387 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.223 387 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.223 387 G C 1.624 176.580 174.900 0.093 0.000 1.102 387 G CA 2.526 47.694 45.100 0.112 0.000 0.742 387 G HN 1.002 nan 8.290 nan 0.000 0.587 388 T N -0.709 113.896 114.554 0.085 0.000 2.668 388 T HA -0.067 4.281 4.350 -0.002 0.000 0.262 388 T C 2.062 176.743 174.700 -0.031 0.000 1.045 388 T CA 1.140 63.213 62.100 -0.044 0.000 1.152 388 T CB -0.608 68.155 68.868 -0.176 0.000 0.864 388 T HN 0.172 nan 8.240 nan 0.000 0.419 389 F N 2.446 122.472 119.950 0.127 0.000 2.307 389 F HA 0.189 4.714 4.527 -0.002 0.000 0.301 389 F C 2.808 178.643 175.800 0.058 0.000 1.076 389 F CA 0.410 58.468 58.000 0.097 0.000 1.383 389 F CB -0.848 38.187 39.000 0.059 0.000 1.055 389 F HN 0.291 nan 8.300 nan 0.000 0.526 390 A N 0.761 123.704 122.820 0.204 0.000 1.841 390 A HA -0.105 4.214 4.320 -0.002 0.000 0.214 390 A C 2.218 179.831 177.584 0.047 0.000 1.195 390 A CA 1.324 53.434 52.037 0.122 0.000 0.611 390 A CB -0.781 18.285 19.000 0.110 0.000 0.835 390 A HN 0.216 nan 8.150 nan 0.000 0.443 391 I N 0.269 120.851 120.570 0.019 0.000 2.335 391 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 391 I C 2.834 178.907 176.117 -0.073 0.000 1.129 391 I CA 1.463 62.742 61.300 -0.035 0.000 1.402 391 I CB -1.644 36.325 38.000 -0.052 0.000 1.069 391 I HN 0.381 nan 8.210 nan 0.000 0.424 392 A N 1.075 123.866 122.820 -0.047 0.000 1.841 392 A HA -0.049 4.270 4.320 -0.002 0.000 0.214 392 A C 2.357 179.845 177.584 -0.160 0.000 1.195 392 A CA 1.745 53.739 52.037 -0.072 0.000 0.611 392 A CB -1.308 17.754 19.000 0.103 0.000 0.835 392 A HN 0.419 nan 8.150 nan 0.000 0.443 393 G N -1.269 107.439 108.800 -0.154 0.000 3.026 393 G HA2 0.105 4.063 3.960 -0.002 0.000 0.208 393 G HA3 0.105 4.063 3.960 -0.002 0.000 0.208 393 G C 1.253 175.964 174.900 -0.316 0.000 1.169 393 G CA 0.604 45.467 45.100 -0.395 0.000 0.788 393 G HN 0.477 nan 8.290 nan 0.000 0.533 394 M N 0.512 120.010 119.600 -0.170 0.000 2.394 394 M HA 0.114 4.592 4.480 -0.002 0.000 0.264 394 M C 1.875 178.070 176.300 -0.174 0.000 1.073 394 M CA 1.474 56.707 55.300 -0.112 0.000 1.111 394 M CB 0.259 32.819 32.600 -0.066 0.000 1.401 394 M HN 0.168 nan 8.290 nan 0.000 0.448 395 G N -1.409 107.246 108.800 -0.241 0.000 3.735 395 G HA2 0.422 4.380 3.960 -0.002 0.000 0.283 395 G HA3 0.422 4.380 3.960 -0.002 0.000 0.283 395 G C 0.968 175.694 174.900 -0.291 0.000 1.007 395 G CA 0.392 45.339 45.100 -0.254 0.000 0.821 395 G HN 0.476 nan 8.290 nan 0.000 0.505 396 A N 0.374 122.918 122.820 -0.461 0.000 1.929 396 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 396 A C 2.119 179.500 177.584 -0.339 0.000 1.176 396 A CA 0.693 52.319 52.037 -0.685 0.000 0.628 396 A CB -0.220 17.756 19.000 -1.706 0.000 0.816 396 A HN 0.349 nan 8.150 nan 0.000 0.444 397 L N -0.007 121.162 121.223 -0.090 0.000 2.044 397 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 397 L C 2.222 179.102 176.870 0.017 0.000 1.075 397 L CA 1.488 56.425 54.840 0.162 0.000 0.747 397 L CB -0.896 41.253 42.059 0.151 0.000 0.903 397 L HN 0.409 nan 8.230 nan 0.000 0.435 398 L N -0.485 120.690 121.223 -0.079 0.000 2.450 398 L HA -0.210 4.128 4.340 -0.002 0.000 0.225 398 L C 2.380 179.235 176.870 -0.025 0.000 1.145 398 L CA 0.801 55.602 54.840 -0.064 0.000 0.801 398 L CB -0.715 41.236 42.059 -0.180 0.000 0.924 398 L HN 0.304 nan 8.230 nan 0.000 0.447 399 A N -0.281 122.510 122.820 -0.050 0.000 1.919 399 A HA 0.223 4.541 4.320 -0.002 0.000 0.211 399 A C 2.476 180.061 177.584 0.002 0.000 1.310 399 A CA 0.740 52.751 52.037 -0.043 0.000 0.651 399 A CB -0.630 18.310 19.000 -0.100 0.000 0.996 399 A HN 0.243 nan 8.150 nan 0.000 0.479 400 A N -0.350 122.495 122.820 0.043 0.000 1.972 400 A HA -0.005 4.314 4.320 -0.002 0.000 0.219 400 A C 2.278 179.912 177.584 0.083 0.000 1.169 400 A CA 2.279 54.368 52.037 0.086 0.000 0.635 400 A CB -0.560 18.550 19.000 0.183 0.000 0.810 400 A HN 0.443 nan 8.150 nan 0.000 0.446 401 S N -1.068 114.690 115.700 0.096 0.000 2.356 401 S HA 0.124 4.593 4.470 -0.002 0.000 0.179 401 S C 1.722 176.379 174.600 0.095 0.000 0.940 401 S CA 0.368 58.639 58.200 0.118 0.000 0.955 401 S CB -0.618 62.689 63.200 0.178 0.000 0.861 401 S HN 0.523 nan 8.310 nan 0.000 0.527 402 I N 1.903 122.519 120.570 0.076 0.000 2.761 402 I HA -0.146 4.023 4.170 -0.002 0.000 0.266 402 I C -0.388 175.715 176.117 -0.023 0.000 1.239 402 I CA 0.938 62.224 61.300 -0.024 0.000 1.451 402 I CB -0.200 37.681 38.000 -0.199 0.000 1.096 402 I HN 0.244 nan 8.210 nan 0.000 0.465 403 R N 0.589 121.095 120.500 0.011 0.000 3.127 403 R HA -0.183 4.156 4.340 -0.002 0.000 0.247 403 R C -0.156 176.138 176.300 -0.010 0.000 0.896 403 R CA 0.774 56.875 56.100 0.001 0.000 0.624 403 R CB -2.471 27.833 30.300 0.007 0.000 1.154 403 R HN 0.530 nan 8.270 nan 0.000 0.474 404 A N 0.718 123.543 122.820 0.008 0.000 3.453 404 A HA 0.372 4.690 4.320 -0.002 0.000 0.262 404 A C -1.020 176.572 177.584 0.013 0.000 1.026 404 A CA -0.798 51.256 52.037 0.028 0.000 0.938 404 A CB 0.839 19.914 19.000 0.125 0.000 1.246 404 A HN 0.118 nan 8.150 nan 0.000 0.546 405 P HA -0.230 nan 4.420 nan 0.000 0.215 405 P C 1.625 178.896 177.300 -0.049 0.000 1.157 405 P CA 1.013 64.080 63.100 -0.054 0.000 0.874 405 P CB 0.201 31.862 31.700 -0.066 0.000 0.790 406 L N -0.154 121.049 121.223 -0.034 0.000 2.081 406 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 406 L C 2.239 179.097 176.870 -0.020 0.000 1.080 406 L CA 2.271 57.093 54.840 -0.029 0.000 0.754 406 L CB -1.720 40.325 42.059 -0.023 0.000 0.893 406 L HN -0.039 nan 8.230 nan 0.000 0.433 407 T N -1.030 113.531 114.554 0.012 0.000 2.896 407 T HA 0.028 4.376 4.350 -0.002 0.000 0.263 407 T C 1.660 176.335 174.700 -0.042 0.000 1.050 407 T CA 0.826 62.938 62.100 0.021 0.000 1.140 407 T CB -0.562 68.400 68.868 0.156 0.000 0.877 407 T HN 0.562 nan 8.240 nan 0.000 0.457 408 G N 2.629 111.400 108.800 -0.048 0.000 2.511 408 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.216 408 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.216 408 G C 1.448 176.266 174.900 -0.138 0.000 1.218 408 G CA 0.680 45.706 45.100 -0.123 0.000 0.788 408 G HN 0.348 nan 8.290 nan 0.000 0.560 409 I N 1.412 121.914 120.570 -0.112 0.000 2.087 409 I HA -0.184 3.984 4.170 -0.002 0.000 0.240 409 I C 2.858 178.924 176.117 -0.085 0.000 1.054 409 I CA 1.264 62.501 61.300 -0.105 0.000 1.311 409 I CB -1.251 36.695 38.000 -0.090 0.000 1.024 409 I HN 0.171 nan 8.210 nan 0.000 0.402 410 I N 0.147 120.676 120.570 -0.067 0.000 2.700 410 I HA -0.264 3.905 4.170 -0.002 0.000 0.261 410 I C 2.413 178.479 176.117 -0.085 0.000 1.219 410 I CA 0.675 61.941 61.300 -0.057 0.000 1.463 410 I CB -0.254 37.718 38.000 -0.048 0.000 1.092 410 I HN 0.238 nan 8.210 nan 0.000 0.452 411 L N 0.069 121.218 121.223 -0.123 0.000 2.071 411 L HA -0.033 4.306 4.340 -0.002 0.000 0.201 411 L C 2.395 179.180 176.870 -0.141 0.000 1.076 411 L CA 1.541 56.278 54.840 -0.172 0.000 0.755 411 L CB -0.481 41.410 42.059 -0.280 0.000 0.915 411 L HN -0.094 nan 8.230 nan 0.000 0.445 412 V N 0.123 119.951 119.914 -0.143 0.000 2.250 412 V HA -0.353 3.766 4.120 -0.002 0.000 0.250 412 V C 2.605 178.653 176.094 -0.077 0.000 1.060 412 V CA 2.194 64.427 62.300 -0.112 0.000 1.030 412 V CB -0.874 30.876 31.823 -0.122 0.000 0.643 412 V HN 0.528 nan 8.190 nan 0.000 0.445 413 L N 0.149 121.333 121.223 -0.065 0.000 1.991 413 L HA -0.303 4.036 4.340 -0.002 0.000 0.221 413 L C 2.591 179.445 176.870 -0.026 0.000 1.079 413 L CA 2.424 57.249 54.840 -0.025 0.000 0.778 413 L CB -0.636 41.431 42.059 0.013 0.000 0.893 413 L HN 0.407 nan 8.230 nan 0.000 0.437 414 E N -1.301 118.874 120.200 -0.042 0.000 2.160 414 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 414 E C 2.125 178.700 176.600 -0.042 0.000 0.991 414 E CA 1.667 58.041 56.400 -0.043 0.000 0.810 414 E CB -0.196 29.471 29.700 -0.057 0.000 0.742 414 E HN 0.583 nan 8.360 nan 0.000 0.466 415 M N -0.051 119.521 119.600 -0.047 0.000 2.191 415 M HA -0.066 4.412 4.480 -0.002 0.000 0.262 415 M C 2.522 178.791 176.300 -0.051 0.000 1.083 415 M CA 1.581 56.852 55.300 -0.048 0.000 1.154 415 M CB -0.169 32.406 32.600 -0.041 0.000 1.344 415 M HN 0.130 nan 8.290 nan 0.000 0.431 416 T N -3.357 111.168 114.554 -0.047 0.000 3.129 416 T HA -0.017 4.331 4.350 -0.002 0.000 0.251 416 T C 0.659 175.343 174.700 -0.027 0.000 1.117 416 T CA 0.387 62.462 62.100 -0.040 0.000 1.034 416 T CB -0.299 68.543 68.868 -0.043 0.000 0.968 416 T HN 0.375 nan 8.240 nan 0.000 0.526 417 D N 1.920 122.308 120.400 -0.019 0.000 2.739 417 D HA -0.207 4.431 4.640 -0.002 0.000 0.230 417 D C -0.636 175.670 176.300 0.011 0.000 1.167 417 D CA 0.572 54.571 54.000 -0.001 0.000 0.640 417 D CB -2.136 38.660 40.800 -0.006 0.000 1.045 417 D HN 0.733 nan 8.370 nan 0.000 0.421 418 N N 0.534 119.234 118.700 0.000 0.000 3.112 418 N HA 0.042 4.780 4.740 -0.002 0.000 0.270 418 N C 0.421 175.919 175.510 -0.021 0.000 1.385 418 N CA -0.496 52.546 53.050 -0.014 0.000 0.986 418 N CB 0.304 38.762 38.487 -0.049 0.000 1.261 418 N HN 0.158 nan 8.380 nan 0.000 0.495 419 Y N 2.202 122.458 120.300 -0.073 0.000 2.315 419 Y HA -0.295 4.254 4.550 -0.002 0.000 0.288 419 Y C 2.168 178.012 175.900 -0.093 0.000 1.154 419 Y CA 1.882 59.934 58.100 -0.081 0.000 1.229 419 Y CB 0.189 38.610 38.460 -0.066 0.000 0.980 419 Y HN 0.437 nan 8.280 nan 0.000 0.540 420 Q N -0.095 119.602 119.800 -0.173 0.000 2.197 420 Q HA -0.203 4.136 4.340 -0.002 0.000 0.207 420 Q C 1.767 177.568 176.000 -0.330 0.000 0.984 420 Q CA 2.271 57.938 55.803 -0.227 0.000 0.869 420 Q CB -0.867 27.803 28.738 -0.114 0.000 0.906 420 Q HN 0.526 nan 8.270 nan 0.000 0.426 421 L N -0.286 120.748 121.223 -0.314 0.000 2.599 421 L HA 0.059 4.398 4.340 -0.002 0.000 0.230 421 L C 1.855 178.475 176.870 -0.416 0.000 1.141 421 L CA -0.253 54.376 54.840 -0.351 0.000 0.877 421 L CB -0.205 41.691 42.059 -0.272 0.000 1.009 421 L HN 0.209 nan 8.230 nan 0.000 0.447 422 I N 0.280 120.554 120.570 -0.494 0.000 2.229 422 I HA -0.349 3.819 4.170 -0.002 0.000 0.250 422 I C 2.209 178.102 176.117 -0.374 0.000 1.096 422 I CA 1.635 62.656 61.300 -0.464 0.000 1.358 422 I CB -0.025 37.532 38.000 -0.739 0.000 1.047 422 I HN 0.172 nan 8.210 nan 0.000 0.422 423 L N 0.703 121.690 121.223 -0.394 0.000 2.027 423 L HA -0.053 4.285 4.340 -0.002 0.000 0.206 423 L C -0.481 176.161 176.870 -0.380 0.000 1.074 423 L CA 2.120 56.767 54.840 -0.322 0.000 0.745 423 L CB -1.686 40.202 42.059 -0.285 0.000 0.898 423 L HN 0.145 nan 8.230 nan 0.000 0.433 424 P HA -0.113 nan 4.420 nan 0.000 0.218 424 P C 1.940 178.937 177.300 -0.505 0.000 1.149 424 P CA 1.492 64.047 63.100 -0.908 0.000 0.817 424 P CB -0.025 30.560 31.700 -1.860 0.000 0.785 425 M N -1.767 117.601 119.600 -0.386 0.000 2.117 425 M HA -0.145 4.333 4.480 -0.002 0.000 0.262 425 M C 1.979 178.158 176.300 -0.201 0.000 1.065 425 M CA 1.817 56.968 55.300 -0.249 0.000 1.114 425 M CB -0.725 31.741 32.600 -0.223 0.000 1.361 425 M HN -0.065 nan 8.290 nan 0.000 0.408 426 I N 0.151 120.603 120.570 -0.197 0.000 2.162 426 I HA -0.248 3.921 4.170 -0.002 0.000 0.238 426 I C 2.228 178.268 176.117 -0.128 0.000 1.076 426 I CA 1.225 62.437 61.300 -0.147 0.000 1.353 426 I CB -0.398 37.525 38.000 -0.129 0.000 1.063 426 I HN 0.203 nan 8.210 nan 0.000 0.408 427 I N 0.635 121.127 120.570 -0.130 0.000 2.381 427 I HA -0.324 3.844 4.170 -0.002 0.000 0.255 427 I C 2.359 178.444 176.117 -0.053 0.000 1.140 427 I CA 1.419 62.673 61.300 -0.078 0.000 1.404 427 I CB -0.678 37.283 38.000 -0.064 0.000 1.075 427 I HN 0.344 nan 8.210 nan 0.000 0.433 428 T N 0.143 114.652 114.554 -0.075 0.000 2.739 428 T HA 0.008 4.356 4.350 -0.002 0.000 0.249 428 T C 1.982 176.600 174.700 -0.136 0.000 1.050 428 T CA 1.169 63.218 62.100 -0.085 0.000 1.165 428 T CB -0.764 68.048 68.868 -0.093 0.000 0.872 428 T HN 0.497 nan 8.240 nan 0.000 0.411 429 G N 1.774 110.473 108.800 -0.169 0.000 2.574 429 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.220 429 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.220 429 G C 1.561 176.391 174.900 -0.117 0.000 1.173 429 G CA 1.292 46.293 45.100 -0.165 0.000 0.772 429 G HN 0.463 nan 8.290 nan 0.000 0.585 430 L N 0.622 121.784 121.223 -0.101 0.000 2.056 430 L HA 0.124 4.463 4.340 -0.002 0.000 0.207 430 L C 2.911 179.727 176.870 -0.090 0.000 1.078 430 L CA 1.718 56.504 54.840 -0.090 0.000 0.749 430 L CB -0.657 41.353 42.059 -0.081 0.000 0.901 430 L HN 0.266 nan 8.230 nan 0.000 0.433 431 G N -0.742 108.014 108.800 -0.074 0.000 2.485 431 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.221 431 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.221 431 G C 1.465 176.334 174.900 -0.052 0.000 1.115 431 G CA 0.866 45.933 45.100 -0.055 0.000 0.751 431 G HN 0.608 nan 8.290 nan 0.000 0.567 432 A N 0.340 123.128 122.820 -0.052 0.000 1.831 432 A HA 0.087 4.406 4.320 -0.002 0.000 0.213 432 A C 2.452 180.015 177.584 -0.035 0.000 1.223 432 A CA 2.214 54.244 52.037 -0.012 0.000 0.604 432 A CB -1.127 17.868 19.000 -0.009 0.000 0.878 432 A HN 0.221 nan 8.150 nan 0.000 0.450 433 T N 0.823 115.343 114.554 -0.056 0.000 2.755 433 T HA -0.228 4.121 4.350 -0.002 0.000 0.266 433 T C 1.737 176.364 174.700 -0.122 0.000 1.041 433 T CA 1.709 63.769 62.100 -0.066 0.000 1.147 433 T CB -0.531 68.293 68.868 -0.073 0.000 0.847 433 T HN 0.319 nan 8.240 nan 0.000 0.478 434 L N -0.007 121.105 121.223 -0.186 0.000 1.973 434 L HA -0.034 4.304 4.340 -0.002 0.000 0.208 434 L C 2.529 179.168 176.870 -0.384 0.000 1.073 434 L CA 1.056 55.660 54.840 -0.393 0.000 0.746 434 L CB -0.427 41.398 42.059 -0.391 0.000 0.891 434 L HN 0.243 nan 8.230 nan 0.000 0.433 435 L N -0.435 120.699 121.223 -0.149 0.000 2.191 435 L HA -0.194 4.144 4.340 -0.002 0.000 0.212 435 L C 2.702 179.614 176.870 0.070 0.000 1.103 435 L CA 1.630 56.484 54.840 0.024 0.000 0.769 435 L CB -1.255 40.846 42.059 0.069 0.000 0.908 435 L HN 0.291 nan 8.230 nan 0.000 0.438 436 A N -0.780 122.055 122.820 0.024 0.000 1.855 436 A HA -0.248 4.071 4.320 -0.002 0.000 0.215 436 A C 2.256 179.880 177.584 0.067 0.000 1.191 436 A CA 1.485 53.550 52.037 0.047 0.000 0.613 436 A CB -0.506 18.514 19.000 0.033 0.000 0.829 436 A HN 0.453 nan 8.150 nan 0.000 0.442 437 Q N -1.357 118.466 119.800 0.039 0.000 2.020 437 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 437 Q C 1.498 177.647 176.000 0.249 0.000 0.982 437 Q CA 1.543 57.403 55.803 0.095 0.000 0.838 437 Q CB -0.265 28.492 28.738 0.031 0.000 0.899 437 Q HN 0.541 nan 8.270 nan 0.000 0.423 438 F N 0.815 120.784 119.950 0.031 0.000 2.605 438 F HA -0.071 4.455 4.527 -0.002 0.000 0.296 438 F C 1.742 177.561 175.800 0.030 0.000 1.146 438 F CA 1.476 59.495 58.000 0.031 0.000 1.478 438 F CB -0.505 38.514 39.000 0.033 0.000 1.107 438 F HN 0.229 nan 8.300 nan 0.000 0.600 439 T N -4.819 109.859 114.554 0.207 0.000 3.337 439 T HA 0.472 4.821 4.350 -0.002 0.000 0.299 439 T C 1.338 176.088 174.700 0.084 0.000 0.998 439 T CA 0.233 62.405 62.100 0.120 0.000 0.948 439 T CB 0.204 69.131 68.868 0.098 0.000 1.170 439 T HN 0.297 nan 8.240 nan 0.000 0.508 440 G N 0.740 109.597 108.800 0.095 0.000 2.162 440 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.260 440 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.260 440 G C 0.681 175.615 174.900 0.056 0.000 0.976 440 G CA -0.076 45.066 45.100 0.070 0.000 0.655 440 G HN 1.096 nan 8.290 nan 0.000 0.533 441 G N -0.617 108.215 108.800 0.053 0.000 2.750 441 G HA2 0.480 4.439 3.960 -0.002 0.000 0.250 441 G HA3 0.480 4.439 3.960 -0.002 0.000 0.250 441 G C 0.072 175.005 174.900 0.055 0.000 1.230 441 G CA 0.573 45.697 45.100 0.041 0.000 0.883 441 G HN 0.635 nan 8.290 nan 0.000 0.573 442 K N -0.311 120.125 120.400 0.061 0.000 2.556 442 K HA 0.273 4.591 4.320 -0.002 0.000 0.274 442 K C -2.911 173.742 176.600 0.088 0.000 0.966 442 K CA -1.750 54.582 56.287 0.075 0.000 0.865 442 K CB 2.553 35.100 32.500 0.078 0.000 1.444 442 K HN 0.071 nan 8.250 nan 0.000 0.433 443 P HA -0.075 nan 4.420 nan 0.000 0.257 443 P C 0.943 178.341 177.300 0.163 0.000 1.269 443 P CA 0.085 63.245 63.100 0.101 0.000 1.122 443 P CB 0.051 31.804 31.700 0.088 0.000 1.285 444 L N 3.248 124.584 121.223 0.189 0.000 2.123 444 L HA -0.266 4.073 4.340 -0.002 0.000 0.217 444 L C 1.266 178.374 176.870 0.398 0.000 1.081 444 L CA 2.323 57.329 54.840 0.276 0.000 0.772 444 L CB -0.802 41.453 42.059 0.328 0.000 0.890 444 L HN 0.417 nan 8.230 nan 0.000 0.437 445 Y N -0.970 119.408 120.300 0.129 0.000 2.314 445 Y HA -0.166 4.383 4.550 -0.002 0.000 0.293 445 Y C 2.733 178.682 175.900 0.081 0.000 1.129 445 Y CA 0.784 58.953 58.100 0.114 0.000 1.201 445 Y CB 0.126 38.641 38.460 0.092 0.000 0.999 445 Y HN 0.243 nan 8.280 nan 0.000 0.541 446 S N -0.145 115.697 115.700 0.237 0.000 2.406 446 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 446 S C 2.089 176.766 174.600 0.129 0.000 1.030 446 S CA 0.686 58.981 58.200 0.159 0.000 0.958 446 S CB -0.258 63.035 63.200 0.155 0.000 0.811 446 S HN 0.442 nan 8.310 nan 0.000 0.489 447 A N 0.661 123.562 122.820 0.136 0.000 2.259 447 A HA 0.102 4.420 4.320 -0.002 0.000 0.212 447 A C 1.743 179.379 177.584 0.088 0.000 1.178 447 A CA 0.784 52.883 52.037 0.104 0.000 0.734 447 A CB -0.550 18.514 19.000 0.107 0.000 0.774 447 A HN 0.503 nan 8.150 nan 0.000 0.481 448 I N -2.061 118.566 120.570 0.094 0.000 2.947 448 I HA -0.009 4.159 4.170 -0.002 0.000 0.263 448 I C 2.053 178.188 176.117 0.031 0.000 1.130 448 I CA 0.269 61.602 61.300 0.056 0.000 1.448 448 I CB -0.019 38.010 38.000 0.047 0.000 1.222 448 I HN 0.336 nan 8.210 nan 0.000 0.453 449 L N 1.439 122.686 121.223 0.040 0.000 2.191 449 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 449 L C 2.350 179.235 176.870 0.026 0.000 1.103 449 L CA 1.802 56.658 54.840 0.027 0.000 0.769 449 L CB -0.718 41.365 42.059 0.040 0.000 0.908 449 L HN 0.189 nan 8.230 nan 0.000 0.438 450 A N -0.342 122.500 122.820 0.037 0.000 1.825 450 A HA -0.162 4.157 4.320 -0.002 0.000 0.214 450 A C 2.295 179.887 177.584 0.012 0.000 1.206 450 A CA 1.455 53.507 52.037 0.026 0.000 0.609 450 A CB -0.551 18.469 19.000 0.034 0.000 0.851 450 A HN 0.384 nan 8.150 nan 0.000 0.445 451 R N -0.546 119.963 120.500 0.014 0.000 2.133 451 R HA -0.170 4.169 4.340 -0.002 0.000 0.245 451 R C 2.270 178.566 176.300 -0.007 0.000 1.137 451 R CA 2.114 58.215 56.100 0.002 0.000 0.947 451 R CB -1.729 28.572 30.300 0.002 0.000 0.865 451 R HN 0.604 nan 8.270 nan 0.000 0.437 452 T N 2.095 116.645 114.554 -0.007 0.000 2.529 452 T HA -0.155 4.193 4.350 -0.002 0.000 0.261 452 T C 1.974 176.668 174.700 -0.011 0.000 1.110 452 T CA 1.400 63.492 62.100 -0.014 0.000 1.192 452 T CB -0.391 68.468 68.868 -0.016 0.000 0.864 452 T HN 0.008 nan 8.240 nan 0.000 0.407 453 L N 1.046 122.266 121.223 -0.005 0.000 2.051 453 L HA -0.148 4.191 4.340 -0.002 0.000 0.214 453 L C 2.695 179.561 176.870 -0.006 0.000 1.076 453 L CA 1.983 56.821 54.840 -0.004 0.000 0.758 453 L CB -1.350 40.710 42.059 0.001 0.000 0.890 453 L HN 0.323 nan 8.230 nan 0.000 0.433 454 A N -0.857 121.959 122.820 -0.007 0.000 1.841 454 A HA -0.268 4.051 4.320 -0.002 0.000 0.214 454 A C 2.424 180.002 177.584 -0.011 0.000 1.195 454 A CA 1.954 53.986 52.037 -0.009 0.000 0.611 454 A CB -0.593 18.402 19.000 -0.007 0.000 0.835 454 A HN 0.405 nan 8.150 nan 0.000 0.443 455 K N -0.452 119.940 120.400 -0.014 0.000 2.020 455 K HA -0.281 4.037 4.320 -0.002 0.000 0.212 455 K C 2.264 178.856 176.600 -0.014 0.000 1.050 455 K CA 1.906 58.182 56.287 -0.017 0.000 0.929 455 K CB -0.323 32.161 32.500 -0.026 0.000 0.714 455 K HN 0.564 nan 8.250 nan 0.000 0.443 456 Q N 0.488 120.280 119.800 -0.013 0.000 2.344 456 Q HA -0.267 4.071 4.340 -0.002 0.000 0.212 456 Q C 1.572 177.567 176.000 -0.007 0.000 0.991 456 Q CA 2.356 58.153 55.803 -0.010 0.000 0.897 456 Q CB 0.015 28.747 28.738 -0.010 0.000 0.915 456 Q HN 0.721 nan 8.270 nan 0.000 0.438 457 E N -1.298 118.898 120.200 -0.007 0.000 2.228 457 E HA 0.238 4.586 4.350 -0.002 0.000 0.197 457 E C 0.608 177.205 176.600 -0.006 0.000 0.909 457 E CA 0.389 56.785 56.400 -0.006 0.000 0.911 457 E CB -0.140 29.557 29.700 -0.005 0.000 0.887 457 E HN 0.224 nan 8.360 nan 0.000 0.481 458 A N 0.000 122.816 122.820 -0.007 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 458 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486