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 1usy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKLAIPKGR LEEKVMTYLK KTGVIFERES SILREGKDIV CFMVRPFDVP DATA SEQUENCE TYLVHGVADI GFCGTDVLLE KETSLIQPFF IPTNISRMVL AGPKGRGIPE DATA SEQUENCE GEKRIATKFP NVTQRYcESK GWHcRIIPLK GSVELAPIAG LSDLIVDITE DATA SEQUENCE TGRTLKENNL EILDEIFVIR THVVVNPVSY RTKREEVVSF LEKLQEVIEH DATA SEQUENCE DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.414 123.579 121.223 -0.096 0.000 2.342 2 L HA 0.766 5.106 4.340 -0.000 0.000 0.271 2 L C -0.451 176.312 176.870 -0.179 0.000 1.008 2 L CA -0.626 54.132 54.840 -0.138 0.000 0.818 2 L CB 1.331 43.274 42.059 -0.193 0.000 1.296 2 L HN 0.482 nan 8.230 nan 0.000 0.427 3 K N 3.040 123.356 120.400 -0.140 0.000 2.182 3 K HA 0.777 5.097 4.320 -0.000 0.000 0.262 3 K C -1.208 175.316 176.600 -0.126 0.000 0.957 3 K CA -0.434 55.743 56.287 -0.183 0.000 0.842 3 K CB 1.851 34.288 32.500 -0.105 0.000 1.099 3 K HN 0.486 nan 8.250 nan 0.000 0.438 4 L N 1.906 123.042 121.223 -0.144 0.000 2.341 4 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 4 L C -0.332 176.589 176.870 0.085 0.000 1.005 4 L CA -1.251 53.588 54.840 -0.002 0.000 0.818 4 L CB 1.911 44.030 42.059 0.101 0.000 1.259 4 L HN 0.709 nan 8.230 nan 0.000 0.418 5 A N 5.167 128.071 122.820 0.141 0.000 2.391 5 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 5 A C -0.337 177.368 177.584 0.202 0.000 1.381 5 A CA -0.258 51.848 52.037 0.115 0.000 0.998 5 A CB -0.189 18.850 19.000 0.066 0.000 1.147 5 A HN 0.657 nan 8.150 nan 0.000 0.545 6 I N 4.800 125.468 120.570 0.163 0.000 2.359 6 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 6 I C -2.105 174.063 176.117 0.086 0.000 0.987 6 I CA -2.260 59.146 61.300 0.177 0.000 1.225 6 I CB 2.344 40.384 38.000 0.067 0.000 1.366 6 I HN 0.413 nan 8.210 nan 0.000 0.466 7 P HA 0.201 nan 4.420 nan 0.000 0.287 7 P C -1.072 176.254 177.300 0.044 0.000 1.294 7 P CA -0.647 62.502 63.100 0.081 0.000 0.776 7 P CB 0.635 32.410 31.700 0.125 0.000 0.889 8 K N 2.292 122.712 120.400 0.034 0.000 2.382 8 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 8 K C 1.021 177.642 176.600 0.035 0.000 1.009 8 K CA 0.787 57.087 56.287 0.021 0.000 0.970 8 K CB 0.124 32.633 32.500 0.015 0.000 0.934 8 K HN 0.853 nan 8.250 nan 0.000 0.479 9 G N 1.557 110.372 108.800 0.024 0.000 2.255 9 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 9 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 9 G C -0.071 174.844 174.900 0.023 0.000 1.307 9 G CA -0.384 44.735 45.100 0.030 0.000 1.162 9 G HN 0.610 nan 8.290 nan 0.000 0.494 10 R N 0.677 121.196 120.500 0.033 0.000 2.343 10 R HA 0.201 4.541 4.340 -0.000 0.000 0.202 10 R C 1.142 177.455 176.300 0.022 0.000 1.023 10 R CA 0.907 57.021 56.100 0.024 0.000 1.084 10 R CB -0.165 30.152 30.300 0.030 0.000 0.956 10 R HN 0.363 nan 8.270 nan 0.000 0.478 11 L N 0.578 121.815 121.223 0.024 0.000 2.577 11 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 11 L C 2.323 179.178 176.870 -0.025 0.000 1.053 11 L CA 0.878 55.727 54.840 0.015 0.000 0.866 11 L CB -0.576 41.510 42.059 0.046 0.000 1.132 11 L HN 0.151 nan 8.230 nan 0.000 0.486 12 E N 0.222 120.408 120.200 -0.023 0.000 2.065 12 E HA -0.324 4.026 4.350 -0.000 0.000 0.201 12 E C 1.915 178.483 176.600 -0.053 0.000 1.016 12 E CA 2.115 58.489 56.400 -0.042 0.000 0.818 12 E CB 0.125 29.809 29.700 -0.026 0.000 0.749 12 E HN 0.507 nan 8.360 nan 0.000 0.453 13 E N 0.126 120.299 120.200 -0.046 0.000 2.017 13 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 13 E C 2.201 178.741 176.600 -0.100 0.000 0.997 13 E CA 1.065 57.430 56.400 -0.057 0.000 0.804 13 E CB 0.067 29.738 29.700 -0.049 0.000 0.757 13 E HN 0.044 nan 8.360 nan 0.000 0.448 14 K N 0.213 120.543 120.400 -0.117 0.000 2.034 14 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 14 K C 2.166 178.647 176.600 -0.199 0.000 1.051 14 K CA 1.559 57.720 56.287 -0.209 0.000 0.931 14 K CB -0.459 31.987 32.500 -0.090 0.000 0.715 14 K HN 0.123 nan 8.250 nan 0.000 0.446 15 V N 1.209 121.082 119.914 -0.068 0.000 2.323 15 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 15 V C 2.439 178.535 176.094 0.003 0.000 1.041 15 V CA 1.339 63.607 62.300 -0.053 0.000 1.025 15 V CB -0.344 31.211 31.823 -0.448 0.000 0.656 15 V HN 0.277 nan 8.190 nan 0.000 0.451 16 M N -0.114 119.475 119.600 -0.018 0.000 2.149 16 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 16 M C 2.380 178.725 176.300 0.076 0.000 1.064 16 M CA 2.292 57.639 55.300 0.077 0.000 1.102 16 M CB -1.831 30.807 32.600 0.062 0.000 1.369 16 M HN 0.489 nan 8.290 nan 0.000 0.408 17 T N -0.750 113.786 114.554 -0.029 0.000 2.777 17 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 17 T C 1.864 176.551 174.700 -0.022 0.000 1.040 17 T CA 1.154 63.211 62.100 -0.072 0.000 1.141 17 T CB -0.247 68.513 68.868 -0.180 0.000 0.868 17 T HN 0.400 nan 8.240 nan 0.000 0.444 18 Y N 0.978 121.283 120.300 0.009 0.000 2.165 18 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 18 Y C 2.445 178.346 175.900 0.001 0.000 1.155 18 Y CA 0.915 59.021 58.100 0.009 0.000 1.164 18 Y CB -0.155 38.317 38.460 0.020 0.000 0.978 18 Y HN 0.184 nan 8.280 nan 0.000 0.513 19 L N 0.303 121.649 121.223 0.205 0.000 2.017 19 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 19 L C 2.521 179.408 176.870 0.028 0.000 1.073 19 L CA 1.812 56.728 54.840 0.127 0.000 0.745 19 L CB -0.613 41.569 42.059 0.205 0.000 0.894 19 L HN 0.227 nan 8.230 nan 0.000 0.432 20 K N 0.962 121.381 120.400 0.031 0.000 2.074 20 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 20 K C 2.004 178.596 176.600 -0.013 0.000 1.048 20 K CA 1.648 57.925 56.287 -0.016 0.000 0.926 20 K CB -0.046 32.462 32.500 0.014 0.000 0.713 20 K HN 0.205 nan 8.250 nan 0.000 0.444 21 K N -0.229 120.185 120.400 0.022 0.000 2.211 21 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 21 K C 1.932 178.527 176.600 -0.008 0.000 1.050 21 K CA 1.464 57.763 56.287 0.020 0.000 0.945 21 K CB -0.058 32.486 32.500 0.074 0.000 0.732 21 K HN 0.179 nan 8.250 nan 0.000 0.451 22 T N -0.150 114.394 114.554 -0.017 0.000 3.072 22 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 22 T C 0.977 175.638 174.700 -0.065 0.000 1.127 22 T CA 1.077 63.138 62.100 -0.064 0.000 1.107 22 T CB -0.062 68.742 68.868 -0.106 0.000 0.910 22 T HN 0.592 nan 8.240 nan 0.000 0.513 23 G N 0.902 109.666 108.800 -0.060 0.000 2.142 23 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 23 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 23 G C 0.143 174.986 174.900 -0.094 0.000 1.015 23 G CA 0.093 45.153 45.100 -0.066 0.000 0.716 23 G HN 0.580 nan 8.290 nan 0.000 0.508 24 V N 2.057 121.886 119.914 -0.143 0.000 2.461 24 V HA 0.655 4.775 4.120 -0.000 0.000 0.275 24 V C 0.515 176.359 176.094 -0.416 0.000 1.047 24 V CA -0.910 61.232 62.300 -0.263 0.000 0.955 24 V CB 0.793 32.444 31.823 -0.287 0.000 0.988 24 V HN 0.276 nan 8.190 nan 0.000 0.471 25 I N 7.021 127.379 120.570 -0.353 0.000 2.404 25 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 25 I C 0.303 176.268 176.117 -0.253 0.000 0.992 25 I CA -0.034 61.114 61.300 -0.253 0.000 1.149 25 I CB 1.451 39.392 38.000 -0.098 0.000 1.315 25 I HN 0.599 nan 8.210 nan 0.000 0.446 26 F N 2.321 122.281 119.950 0.016 0.000 2.569 26 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 26 F C 1.537 177.341 175.800 0.006 0.000 1.115 26 F CA 0.254 58.260 58.000 0.010 0.000 1.450 26 F CB 0.366 39.370 39.000 0.008 0.000 1.107 26 F HN 0.565 nan 8.300 nan 0.000 0.563 27 E N -0.343 119.958 120.200 0.168 0.000 4.609 27 E HA -0.335 4.015 4.350 -0.000 0.000 0.178 27 E C 0.595 177.249 176.600 0.090 0.000 1.274 27 E CA 1.541 58.004 56.400 0.104 0.000 2.344 27 E CB -0.927 28.824 29.700 0.085 0.000 1.833 27 E HN 0.357 nan 8.360 nan 0.000 0.404 28 R N 0.945 121.503 120.500 0.096 0.000 2.532 28 R HA 0.440 4.780 4.340 -0.000 0.000 0.297 28 R C -0.976 175.336 176.300 0.021 0.000 0.984 28 R CA -0.116 56.015 56.100 0.051 0.000 0.884 28 R CB 1.680 32.004 30.300 0.041 0.000 1.182 28 R HN 0.022 nan 8.270 nan 0.000 0.442 29 E N 1.348 121.547 120.200 -0.002 0.000 2.263 29 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 29 E C -1.214 175.362 176.600 -0.040 0.000 0.884 29 E CA -0.515 55.854 56.400 -0.053 0.000 0.766 29 E CB 2.361 32.032 29.700 -0.049 0.000 1.196 29 E HN 0.635 nan 8.360 nan 0.000 0.416 30 S N 0.842 116.509 115.700 -0.054 0.000 2.745 30 S HA 0.328 4.798 4.470 -0.000 0.000 0.306 30 S C 0.580 175.153 174.600 -0.044 0.000 1.137 30 S CA -0.652 57.529 58.200 -0.032 0.000 0.900 30 S CB 1.746 64.940 63.200 -0.010 0.000 1.176 30 S HN 0.242 nan 8.310 nan 0.000 0.520 31 S N -0.214 115.470 115.700 -0.026 0.000 2.595 31 S HA 0.249 4.718 4.470 -0.000 0.000 0.235 31 S C 0.848 175.432 174.600 -0.026 0.000 0.974 31 S CA 0.537 58.721 58.200 -0.027 0.000 0.942 31 S CB -0.943 62.248 63.200 -0.014 0.000 0.766 31 S HN 0.604 nan 8.310 nan 0.000 0.536 32 I N -1.366 119.191 120.570 -0.023 0.000 5.285 32 I HA 0.308 4.478 4.170 -0.000 0.000 0.351 32 I C -1.048 175.084 176.117 0.024 0.000 1.206 32 I CA 0.197 61.499 61.300 0.003 0.000 1.527 32 I CB 0.641 38.654 38.000 0.021 0.000 1.694 32 I HN 0.031 nan 8.210 nan 0.000 0.585 33 L N 2.200 123.421 121.223 -0.003 0.000 2.362 33 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 33 L C -1.100 175.686 176.870 -0.139 0.000 0.998 33 L CA -0.633 54.200 54.840 -0.012 0.000 0.820 33 L CB 1.861 43.947 42.059 0.045 0.000 1.270 33 L HN 0.029 nan 8.230 nan 0.000 0.415 34 R N 2.635 122.984 120.500 -0.252 0.000 2.439 34 R HA 0.363 4.703 4.340 -0.000 0.000 0.310 34 R C -1.035 175.123 176.300 -0.237 0.000 0.955 34 R CA -0.500 55.319 56.100 -0.468 0.000 0.853 34 R CB 1.639 31.263 30.300 -1.127 0.000 1.171 34 R HN 0.518 nan 8.270 nan 0.000 0.449 35 E N 2.198 122.379 120.200 -0.032 0.000 2.265 35 E HA 0.609 4.958 4.350 -0.000 0.000 0.262 35 E C -0.993 175.722 176.600 0.191 0.000 0.889 35 E CA -0.786 55.654 56.400 0.068 0.000 0.789 35 E CB 1.440 31.143 29.700 0.005 0.000 1.221 35 E HN 0.676 nan 8.360 nan 0.000 0.414 36 G N 2.746 111.687 108.800 0.235 0.000 3.042 36 G HA2 0.329 4.289 3.960 -0.000 0.000 0.278 36 G HA3 0.329 4.289 3.960 -0.000 0.000 0.278 36 G C -0.772 174.169 174.900 0.069 0.000 1.371 36 G CA -0.892 44.302 45.100 0.157 0.000 1.009 36 G HN 0.379 nan 8.290 nan 0.000 0.523 37 K N 1.176 121.597 120.400 0.036 0.000 2.416 37 K HA 0.136 4.455 4.320 -0.000 0.000 0.283 37 K C -0.259 176.351 176.600 0.017 0.000 1.037 37 K CA 0.181 56.481 56.287 0.022 0.000 0.995 37 K CB 0.954 33.463 32.500 0.015 0.000 0.938 37 K HN 0.688 nan 8.250 nan 0.000 0.475 38 D N 0.418 120.826 120.400 0.014 0.000 2.911 38 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 38 D C -0.323 175.970 176.300 -0.011 0.000 1.041 38 D CA 1.170 55.175 54.000 0.008 0.000 1.013 38 D CB -0.407 40.406 40.800 0.023 0.000 1.093 38 D HN 0.593 nan 8.370 nan 0.000 0.431 39 I N 0.624 121.194 120.570 -0.000 0.000 2.644 39 I HA 0.343 4.512 4.170 -0.000 0.000 0.291 39 I C -1.052 175.067 176.117 0.004 0.000 1.180 39 I CA -0.805 60.485 61.300 -0.016 0.000 1.040 39 I CB 2.049 40.071 38.000 0.037 0.000 1.255 39 I HN -0.161 nan 8.210 nan 0.000 0.422 40 V N 4.557 124.403 119.914 -0.113 0.000 2.680 40 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 40 V C -1.009 174.892 176.094 -0.322 0.000 1.052 40 V CA -0.434 61.735 62.300 -0.218 0.000 0.908 40 V CB 1.471 33.072 31.823 -0.370 0.000 1.001 40 V HN 0.824 nan 8.190 nan 0.000 0.431 41 C N 5.265 124.386 119.300 -0.297 0.000 2.322 41 C HA 0.629 5.089 4.460 -0.000 0.000 0.324 41 C C -0.185 174.653 174.990 -0.253 0.000 1.249 41 C CA -0.538 58.339 59.018 -0.236 0.000 1.453 41 C CB -0.033 27.619 27.740 -0.146 0.000 2.145 41 C HN 0.832 nan 8.230 nan 0.000 0.466 42 F N 4.722 124.637 119.950 -0.059 0.000 2.390 42 F HA 0.343 4.870 4.527 -0.000 0.000 0.361 42 F C 0.777 176.482 175.800 -0.160 0.000 1.124 42 F CA -0.531 57.398 58.000 -0.118 0.000 1.149 42 F CB 0.733 39.626 39.000 -0.179 0.000 1.160 42 F HN 0.303 nan 8.300 nan 0.000 0.501 43 M N 6.117 125.742 119.600 0.042 0.000 2.264 43 M HA 0.273 4.753 4.480 -0.000 0.000 0.340 43 M C -0.296 175.979 176.300 -0.042 0.000 1.420 43 M CA -0.276 55.013 55.300 -0.017 0.000 1.254 43 M CB 0.141 32.721 32.600 -0.034 0.000 1.575 43 M HN 0.406 nan 8.290 nan 0.000 0.452 44 V N 2.496 122.367 119.914 -0.072 0.000 3.074 44 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 44 V C -0.308 175.784 176.094 -0.003 0.000 1.117 44 V CA -1.232 61.012 62.300 -0.093 0.000 1.014 44 V CB 2.354 33.982 31.823 -0.324 0.000 1.057 44 V HN 0.816 nan 8.190 nan 0.000 0.438 45 R N 3.107 123.629 120.500 0.036 0.000 2.491 45 R HA 0.417 4.757 4.340 -0.000 0.000 0.283 45 R C -1.851 174.534 176.300 0.141 0.000 1.072 45 R CA -1.099 55.051 56.100 0.083 0.000 1.048 45 R CB 0.889 31.235 30.300 0.077 0.000 0.983 45 R HN 0.633 nan 8.270 nan 0.000 0.450 46 P HA -0.209 nan 4.420 nan 0.000 0.216 46 P C 0.521 177.965 177.300 0.241 0.000 1.154 46 P CA 1.423 64.643 63.100 0.201 0.000 0.865 46 P CB -0.052 31.776 31.700 0.213 0.000 0.789 47 F N -0.213 119.792 119.950 0.091 0.000 2.333 47 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 47 F C 1.598 177.463 175.800 0.107 0.000 1.083 47 F CA 1.487 59.544 58.000 0.095 0.000 1.395 47 F CB -0.528 38.506 39.000 0.057 0.000 1.056 47 F HN -0.043 nan 8.300 nan 0.000 0.529 48 D N -1.118 119.462 120.400 0.301 0.000 2.349 48 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 48 D C 2.335 178.815 176.300 0.302 0.000 1.063 48 D CA 0.333 54.507 54.000 0.290 0.000 0.847 48 D CB 0.074 41.060 40.800 0.311 0.000 0.933 48 D HN 0.092 nan 8.370 nan 0.000 0.513 49 V N 2.541 122.573 119.914 0.197 0.000 2.295 49 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 49 V C -0.452 175.744 176.094 0.170 0.000 1.049 49 V CA 1.775 64.170 62.300 0.158 0.000 1.024 49 V CB -1.283 30.609 31.823 0.114 0.000 0.648 49 V HN 0.190 nan 8.190 nan 0.000 0.447 50 P HA -0.224 nan 4.420 nan 0.000 0.216 50 P C 1.897 179.279 177.300 0.138 0.000 1.153 50 P CA 2.490 65.642 63.100 0.087 0.000 0.858 50 P CB -0.338 31.390 31.700 0.047 0.000 0.789 51 T N -2.605 112.068 114.554 0.198 0.000 2.915 51 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 51 T C 1.694 176.539 174.700 0.241 0.000 1.071 51 T CA 0.958 63.203 62.100 0.242 0.000 1.132 51 T CB -0.911 68.073 68.868 0.193 0.000 0.878 51 T HN -0.052 nan 8.240 nan 0.000 0.479 52 Y N 0.338 120.698 120.300 0.100 0.000 2.457 52 Y HA 0.326 4.876 4.550 0.000 0.000 0.292 52 Y C 2.047 177.999 175.900 0.087 0.000 1.125 52 Y CA 0.466 58.610 58.100 0.074 0.000 1.254 52 Y CB -0.060 38.437 38.460 0.061 0.000 1.012 52 Y HN 0.241 nan 8.280 nan 0.000 0.555 53 L N -2.217 119.126 121.223 0.200 0.000 2.189 53 L HA -0.076 4.264 4.340 -0.000 0.000 0.199 53 L C 2.211 179.108 176.870 0.044 0.000 1.074 53 L CA 0.228 55.127 54.840 0.098 0.000 0.783 53 L CB -0.636 41.444 42.059 0.035 0.000 0.955 53 L HN -0.138 nan 8.230 nan 0.000 0.460 54 V N -0.201 119.721 119.914 0.013 0.000 2.317 54 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 54 V C 2.163 178.173 176.094 -0.140 0.000 1.065 54 V CA 1.744 63.994 62.300 -0.083 0.000 1.049 54 V CB -0.809 30.936 31.823 -0.129 0.000 0.651 54 V HN 0.480 nan 8.190 nan 0.000 0.450 55 H N -0.375 118.681 119.070 -0.023 0.000 2.543 55 H HA 0.175 4.730 4.556 -0.000 0.000 0.269 55 H C 1.949 177.261 175.328 -0.026 0.000 1.005 55 H CA 0.789 56.812 56.048 -0.042 0.000 1.146 55 H CB -0.068 29.640 29.762 -0.090 0.000 1.353 55 H HN 0.566 nan 8.280 nan 0.000 0.595 56 G N 1.141 109.985 108.800 0.073 0.000 2.153 56 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.252 56 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.252 56 G C 1.270 176.221 174.900 0.085 0.000 0.994 56 G CA 0.762 45.899 45.100 0.062 0.000 0.698 56 G HN 0.479 nan 8.290 nan 0.000 0.521 57 V N -3.841 116.138 119.914 0.108 0.000 3.650 57 V HA 0.779 4.899 4.120 -0.000 0.000 0.271 57 V C 0.929 177.188 176.094 0.275 0.000 1.281 57 V CA 1.135 63.509 62.300 0.124 0.000 1.120 57 V CB 0.276 32.089 31.823 -0.017 0.000 0.856 57 V HN 1.864 nan 8.190 nan 0.000 0.443 58 A N -0.246 122.729 122.820 0.258 0.000 2.486 58 A HA 0.640 4.960 4.320 -0.000 0.000 0.300 58 A C 0.106 177.755 177.584 0.109 0.000 1.048 58 A CA -0.149 52.047 52.037 0.266 0.000 0.696 58 A CB 1.405 20.623 19.000 0.363 0.000 1.278 58 A HN 0.131 nan 8.150 nan 0.000 0.405 59 D N 0.701 121.122 120.400 0.034 0.000 2.216 59 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 59 D C 0.257 176.497 176.300 -0.101 0.000 0.960 59 D CA 1.498 55.478 54.000 -0.033 0.000 0.861 59 D CB 0.378 41.142 40.800 -0.059 0.000 0.985 59 D HN 0.547 nan 8.370 nan 0.000 0.493 60 I N -0.261 120.230 120.570 -0.132 0.000 2.730 60 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 60 I C 0.241 176.208 176.117 -0.249 0.000 1.089 60 I CA -0.744 60.414 61.300 -0.235 0.000 1.041 60 I CB 2.696 40.533 38.000 -0.271 0.000 1.235 60 I HN -0.129 nan 8.210 nan 0.000 0.423 61 G N 3.217 111.743 108.800 -0.457 0.000 2.721 61 G HA2 0.806 4.766 3.960 -0.000 0.000 0.296 61 G HA3 0.806 4.766 3.960 -0.000 0.000 0.296 61 G C -1.971 172.450 174.900 -0.799 0.000 1.383 61 G CA -0.442 44.423 45.100 -0.392 0.000 0.788 61 G HN 0.297 nan 8.290 nan 0.000 0.500 62 F N -0.254 119.718 119.950 0.036 0.000 2.653 62 F HA 0.558 5.085 4.527 -0.000 0.000 0.327 62 F C 0.021 175.864 175.800 0.071 0.000 1.195 62 F CA -0.921 57.112 58.000 0.056 0.000 0.993 62 F CB 1.652 40.700 39.000 0.079 0.000 1.259 62 F HN 0.605 nan 8.300 nan 0.000 0.478 63 C N 0.488 119.916 119.300 0.214 0.000 3.080 63 C HA 0.966 5.426 4.460 -0.000 0.000 0.307 63 C C 0.620 175.736 174.990 0.209 0.000 1.311 63 C CA -1.174 57.948 59.018 0.174 0.000 1.533 63 C CB 1.518 29.317 27.740 0.098 0.000 1.970 63 C HN 1.097 nan 8.230 nan 0.000 0.467 64 G N 0.229 109.135 108.800 0.176 0.000 2.502 64 G HA2 0.487 4.447 3.960 -0.000 0.000 0.305 64 G HA3 0.487 4.447 3.960 -0.000 0.000 0.305 64 G C 0.723 175.741 174.900 0.197 0.000 1.190 64 G CA 0.009 45.224 45.100 0.191 0.000 0.933 64 G HN 0.777 nan 8.290 nan 0.000 0.503 65 T N 0.750 115.444 114.554 0.233 0.000 2.737 65 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 65 T C 2.172 176.915 174.700 0.072 0.000 1.040 65 T CA 2.068 64.263 62.100 0.158 0.000 1.142 65 T CB -0.296 68.692 68.868 0.200 0.000 0.861 65 T HN 0.786 nan 8.240 nan 0.000 0.456 66 D N 1.972 122.480 120.400 0.179 0.000 2.103 66 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 66 D C 2.378 178.689 176.300 0.020 0.000 0.997 66 D CA 1.892 55.953 54.000 0.101 0.000 0.833 66 D CB -1.095 39.671 40.800 -0.057 0.000 0.961 66 D HN 0.479 nan 8.370 nan 0.000 0.447 67 V N -0.368 119.529 119.914 -0.029 0.000 2.427 67 V HA -0.130 3.989 4.120 -0.000 0.000 0.248 67 V C 2.733 178.752 176.094 -0.125 0.000 1.051 67 V CA 0.987 63.167 62.300 -0.200 0.000 1.048 67 V CB -0.906 30.788 31.823 -0.216 0.000 0.666 67 V HN 0.176 nan 8.190 nan 0.000 0.456 68 L N -0.520 120.661 121.223 -0.070 0.000 2.046 68 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 68 L C 2.640 179.444 176.870 -0.110 0.000 1.077 68 L CA 1.756 56.541 54.840 -0.092 0.000 0.747 68 L CB -0.403 41.584 42.059 -0.119 0.000 0.896 68 L HN 0.311 nan 8.230 nan 0.000 0.432 69 L N -0.676 120.466 121.223 -0.135 0.000 2.395 69 L HA -0.119 4.221 4.340 -0.000 0.000 0.218 69 L C 2.325 179.168 176.870 -0.044 0.000 1.130 69 L CA 0.355 55.104 54.840 -0.152 0.000 0.826 69 L CB -0.113 41.739 42.059 -0.345 0.000 0.941 69 L HN 0.208 nan 8.230 nan 0.000 0.451 70 E N 0.365 120.564 120.200 -0.002 0.000 2.371 70 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 70 E C 0.040 176.668 176.600 0.046 0.000 1.012 70 E CA 0.588 57.031 56.400 0.071 0.000 0.860 70 E CB 0.405 30.178 29.700 0.122 0.000 0.811 70 E HN -0.010 nan 8.360 nan 0.000 0.502 71 K N 1.461 121.858 120.400 -0.006 0.000 2.339 71 K HA 0.117 4.437 4.320 -0.000 0.000 0.264 71 K C -0.076 176.514 176.600 -0.017 0.000 0.986 71 K CA -0.223 56.068 56.287 0.007 0.000 0.866 71 K CB 1.266 33.769 32.500 0.004 0.000 1.103 71 K HN 0.212 nan 8.250 nan 0.000 0.441 72 E N 0.671 120.866 120.200 -0.009 0.000 2.526 72 E HA -0.097 4.252 4.350 -0.000 0.000 0.206 72 E C -0.147 176.427 176.600 -0.044 0.000 1.139 72 E CA 0.260 56.645 56.400 -0.026 0.000 0.913 72 E CB -0.859 28.832 29.700 -0.016 0.000 0.868 72 E HN 0.528 nan 8.360 nan 0.000 0.564 73 T N -0.124 114.401 114.554 -0.048 0.000 2.940 73 T HA 0.088 4.438 4.350 -0.000 0.000 0.309 73 T C 0.239 174.895 174.700 -0.073 0.000 1.056 73 T CA -0.526 61.540 62.100 -0.057 0.000 1.137 73 T CB 1.662 70.501 68.868 -0.049 0.000 0.976 73 T HN 0.110 nan 8.240 nan 0.000 0.547 74 S N 4.739 120.396 115.700 -0.071 0.000 2.423 74 S HA 0.609 5.079 4.470 -0.000 0.000 0.317 74 S C -0.383 174.169 174.600 -0.079 0.000 1.065 74 S CA -1.011 57.145 58.200 -0.073 0.000 1.111 74 S CB -0.887 62.278 63.200 -0.059 0.000 0.968 74 S HN 0.883 nan 8.310 nan 0.000 0.474 75 L N 2.234 123.397 121.223 -0.099 0.000 2.710 75 L HA 0.670 5.010 4.340 -0.000 0.000 0.260 75 L C -0.858 175.929 176.870 -0.138 0.000 0.993 75 L CA -1.427 53.347 54.840 -0.110 0.000 0.877 75 L CB 1.335 43.324 42.059 -0.117 0.000 1.461 75 L HN 0.601 nan 8.230 nan 0.000 0.413 76 I N 0.456 120.939 120.570 -0.145 0.000 2.529 76 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 76 I C -0.392 175.577 176.117 -0.247 0.000 1.082 76 I CA 0.693 61.894 61.300 -0.164 0.000 1.406 76 I CB 0.990 38.922 38.000 -0.115 0.000 1.405 76 I HN 0.710 nan 8.210 nan 0.000 0.548 77 Q N 6.604 126.265 119.800 -0.233 0.000 2.907 77 Q HA 0.333 4.673 4.340 -0.000 0.000 0.262 77 Q C -1.995 173.842 176.000 -0.273 0.000 0.997 77 Q CA -1.418 54.220 55.803 -0.276 0.000 0.797 77 Q CB 0.905 29.453 28.738 -0.316 0.000 1.228 77 Q HN 0.616 nan 8.270 nan 0.000 0.466 78 P HA -0.118 nan 4.420 nan 0.000 0.216 78 P C -0.262 176.958 177.300 -0.134 0.000 1.153 78 P CA 1.250 64.223 63.100 -0.211 0.000 0.848 78 P CB 0.192 31.744 31.700 -0.246 0.000 0.787 79 F N -3.763 116.027 119.950 -0.267 0.000 2.831 79 F HA 0.602 5.129 4.527 -0.000 0.000 0.318 79 F C -1.145 174.426 175.800 -0.381 0.000 1.174 79 F CA -2.039 55.737 58.000 -0.372 0.000 0.918 79 F CB 0.257 39.177 39.000 -0.134 0.000 1.364 79 F HN -0.338 nan 8.300 nan 0.000 0.475 80 F N 0.507 120.621 119.950 0.273 0.000 2.556 80 F HA 0.746 5.273 4.527 -0.000 0.000 0.327 80 F C -0.371 175.538 175.800 0.181 0.000 1.059 80 F CA -1.478 56.583 58.000 0.102 0.000 0.953 80 F CB 1.459 40.414 39.000 -0.075 0.000 1.227 80 F HN 0.245 nan 8.300 nan 0.000 0.478 81 I N 2.904 123.692 120.570 0.363 0.000 2.352 81 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 81 I C -2.293 173.946 176.117 0.202 0.000 1.036 81 I CA -1.888 59.580 61.300 0.279 0.000 1.336 81 I CB 0.513 38.686 38.000 0.288 0.000 1.407 81 I HN 0.240 nan 8.210 nan 0.000 0.497 82 P HA 0.122 nan 4.420 nan 0.000 0.268 82 P C -0.418 176.935 177.300 0.087 0.000 1.204 82 P CA -0.037 63.120 63.100 0.095 0.000 0.768 82 P CB 0.806 32.571 31.700 0.108 0.000 0.842 83 T N 1.896 116.467 114.554 0.029 0.000 2.942 83 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 83 T C -0.906 173.792 174.700 -0.003 0.000 1.360 83 T CA -0.770 61.346 62.100 0.026 0.000 1.055 83 T CB 0.488 69.377 68.868 0.035 0.000 1.261 83 T HN 0.132 nan 8.240 nan 0.000 0.485 84 N N 2.726 121.427 118.700 0.002 0.000 2.452 84 N HA 0.297 5.037 4.740 -0.000 0.000 0.266 84 N C 0.239 175.738 175.510 -0.017 0.000 1.209 84 N CA -0.076 52.968 53.050 -0.009 0.000 0.929 84 N CB 0.029 38.513 38.487 -0.005 0.000 1.063 84 N HN 0.533 nan 8.380 nan 0.000 0.472 85 I N 1.577 122.129 120.570 -0.030 0.000 3.248 85 I HA -0.261 3.909 4.170 -0.000 0.000 0.344 85 I C 0.455 176.555 176.117 -0.029 0.000 1.190 85 I CA 0.824 62.103 61.300 -0.036 0.000 1.489 85 I CB -0.391 37.586 38.000 -0.038 0.000 1.285 85 I HN 0.576 nan 8.210 nan 0.000 0.516 86 S N 5.467 121.148 115.700 -0.032 0.000 2.556 86 S HA 0.912 5.382 4.470 -0.000 0.000 0.271 86 S C -0.970 173.589 174.600 -0.068 0.000 1.135 86 S CA -1.319 56.856 58.200 -0.041 0.000 0.858 86 S CB 2.480 65.665 63.200 -0.025 0.000 1.114 86 S HN 0.585 nan 8.310 nan 0.000 0.468 87 R N 0.823 121.256 120.500 -0.113 0.000 2.725 87 R HA 0.639 4.979 4.340 -0.000 0.000 0.277 87 R C -0.721 175.384 176.300 -0.326 0.000 0.987 87 R CA -0.967 55.013 56.100 -0.200 0.000 0.901 87 R CB 0.290 30.491 30.300 -0.165 0.000 1.207 87 R HN 0.558 nan 8.270 nan 0.000 0.463 88 M N 1.717 120.945 119.600 -0.621 0.000 2.239 88 M HA 0.255 4.735 4.480 -0.000 0.000 0.348 88 M C -0.613 175.366 176.300 -0.535 0.000 1.239 88 M CA 0.005 54.852 55.300 -0.756 0.000 1.114 88 M CB 0.900 32.626 32.600 -1.457 0.000 1.641 88 M HN 0.525 nan 8.290 nan 0.000 0.453 89 V N 4.660 124.350 119.914 -0.372 0.000 2.971 89 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 89 V C -0.968 174.993 176.094 -0.221 0.000 1.130 89 V CA -1.099 61.046 62.300 -0.258 0.000 0.964 89 V CB 2.840 34.567 31.823 -0.159 0.000 1.029 89 V HN 0.778 nan 8.190 nan 0.000 0.427 90 L N 4.200 125.309 121.223 -0.190 0.000 2.312 90 L HA 0.918 5.257 4.340 -0.000 0.000 0.281 90 L C 0.008 176.878 176.870 0.000 0.000 1.070 90 L CA 0.635 55.428 54.840 -0.078 0.000 0.805 90 L CB 1.131 43.183 42.059 -0.012 0.000 1.174 90 L HN 0.879 nan 8.230 nan 0.000 0.434 91 A N 2.888 125.728 122.820 0.034 0.000 2.583 91 A HA 0.995 5.315 4.320 -0.000 0.000 0.289 91 A C -0.563 177.052 177.584 0.051 0.000 1.151 91 A CA -0.089 51.970 52.037 0.035 0.000 0.695 91 A CB 1.463 20.471 19.000 0.013 0.000 1.290 91 A HN 1.148 nan 8.150 nan 0.000 0.419 92 G N -0.758 108.066 108.800 0.039 0.000 2.466 92 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 92 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 92 G C -3.487 171.427 174.900 0.023 0.000 1.460 92 G CA -0.768 44.352 45.100 0.034 0.000 0.791 92 G HN 0.574 nan 8.290 nan 0.000 0.505 93 P HA 0.099 nan 4.420 nan 0.000 0.262 93 P C 0.023 177.330 177.300 0.011 0.000 1.182 93 P CA 0.094 63.201 63.100 0.011 0.000 0.761 93 P CB 0.667 32.371 31.700 0.007 0.000 0.795 94 K N 2.303 122.709 120.400 0.010 0.000 2.548 94 K HA 0.012 4.332 4.320 -0.000 0.000 0.277 94 K C 1.539 178.144 176.600 0.008 0.000 1.001 94 K CA 1.608 57.900 56.287 0.009 0.000 1.102 94 K CB -0.592 31.912 32.500 0.007 0.000 0.848 94 K HN 0.783 nan 8.250 nan 0.000 0.487 95 G N 3.857 112.663 108.800 0.010 0.000 4.655 95 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.220 95 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.220 95 G C 0.997 175.903 174.900 0.010 0.000 1.403 95 G CA 0.404 45.509 45.100 0.009 0.000 0.931 95 G HN 0.666 nan 8.290 nan 0.000 0.654 96 R N 2.134 122.638 120.500 0.007 0.000 2.332 96 R HA 0.263 4.603 4.340 -0.000 0.000 0.239 96 R C 2.244 178.548 176.300 0.007 0.000 1.160 96 R CA 2.165 58.267 56.100 0.004 0.000 1.020 96 R CB -0.837 29.462 30.300 -0.000 0.000 0.859 96 R HN 1.872 nan 8.270 nan 0.000 0.478 97 G N 0.471 109.281 108.800 0.016 0.000 2.596 97 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 97 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 97 G C -0.173 174.742 174.900 0.026 0.000 1.240 97 G CA 0.309 45.425 45.100 0.027 0.000 0.985 97 G HN 0.241 nan 8.290 nan 0.000 0.555 98 I N 3.188 123.773 120.570 0.025 0.000 2.523 98 I HA 0.356 4.526 4.170 -0.000 0.000 0.281 98 I C -2.011 174.072 176.117 -0.056 0.000 1.126 98 I CA -1.515 59.787 61.300 0.004 0.000 1.187 98 I CB 1.362 39.403 38.000 0.069 0.000 1.478 98 I HN 0.229 nan 8.210 nan 0.000 0.522 99 P HA 0.212 nan 4.420 nan 0.000 0.269 99 P C -0.104 177.105 177.300 -0.152 0.000 1.252 99 P CA 0.171 63.220 63.100 -0.086 0.000 0.780 99 P CB 1.395 33.055 31.700 -0.067 0.000 0.829 100 E N 1.398 121.499 120.200 -0.165 0.000 2.950 100 E HA 0.519 4.869 4.350 -0.000 0.000 0.234 100 E C 1.053 177.530 176.600 -0.205 0.000 0.936 100 E CA 0.026 56.274 56.400 -0.254 0.000 1.114 100 E CB 1.251 30.777 29.700 -0.291 0.000 1.555 100 E HN 0.516 nan 8.360 nan 0.000 0.488 101 G N 0.803 109.472 108.800 -0.217 0.000 2.559 101 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.282 101 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.282 101 G C -0.759 173.968 174.900 -0.287 0.000 1.177 101 G CA 0.423 45.403 45.100 -0.199 0.000 0.960 101 G HN 0.456 nan 8.290 nan 0.000 0.540 102 E N 1.560 121.589 120.200 -0.285 0.000 2.129 102 E HA 0.581 4.931 4.350 -0.000 0.000 0.283 102 E C -0.065 176.384 176.600 -0.251 0.000 1.080 102 E CA -0.231 55.966 56.400 -0.338 0.000 0.867 102 E CB 1.308 30.835 29.700 -0.288 0.000 1.056 102 E HN 0.309 nan 8.360 nan 0.000 0.404 103 K N 3.554 123.807 120.400 -0.246 0.000 2.235 103 K HA 0.286 4.606 4.320 -0.000 0.000 0.266 103 K C -0.899 175.658 176.600 -0.072 0.000 0.980 103 K CA -0.906 55.259 56.287 -0.203 0.000 0.849 103 K CB 0.732 33.038 32.500 -0.324 0.000 1.098 103 K HN 0.490 nan 8.250 nan 0.000 0.445 104 R N 4.681 125.156 120.500 -0.043 0.000 2.437 104 R HA 0.598 4.938 4.340 -0.000 0.000 0.310 104 R C -0.424 175.901 176.300 0.040 0.000 0.955 104 R CA -0.734 55.372 56.100 0.010 0.000 0.851 104 R CB 0.715 31.015 30.300 -0.000 0.000 1.161 104 R HN 0.389 nan 8.270 nan 0.000 0.446 105 I N 1.920 122.538 120.570 0.079 0.000 2.478 105 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 105 I C -0.286 175.891 176.117 0.100 0.000 1.042 105 I CA -0.889 60.476 61.300 0.107 0.000 1.067 105 I CB 2.211 40.315 38.000 0.174 0.000 1.233 105 I HN 0.743 nan 8.210 nan 0.000 0.431 106 A N 4.487 127.357 122.820 0.084 0.000 2.309 106 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 106 A C 0.016 177.657 177.584 0.095 0.000 1.165 106 A CA -0.184 51.897 52.037 0.073 0.000 0.821 106 A CB 0.565 19.596 19.000 0.051 0.000 1.102 106 A HN 0.766 nan 8.150 nan 0.000 0.500 107 T N -0.882 113.729 114.554 0.095 0.000 2.840 107 T HA 0.417 4.767 4.350 -0.000 0.000 0.317 107 T C 0.169 174.899 174.700 0.050 0.000 1.401 107 T CA -0.711 61.468 62.100 0.131 0.000 1.028 107 T CB 1.460 70.464 68.868 0.226 0.000 1.317 107 T HN 0.449 nan 8.240 nan 0.000 0.495 108 K N -0.395 119.993 120.400 -0.019 0.000 2.426 108 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 108 K C -0.546 175.791 176.600 -0.439 0.000 1.028 108 K CA 0.403 56.498 56.287 -0.320 0.000 1.047 108 K CB -0.009 32.152 32.500 -0.566 0.000 0.821 108 K HN 0.579 nan 8.250 nan 0.000 0.513 109 F N 0.734 120.803 119.950 0.198 0.000 2.471 109 F HA 0.239 4.766 4.527 -0.000 0.000 0.318 109 F C -1.787 174.118 175.800 0.174 0.000 1.308 109 F CA -2.230 55.909 58.000 0.231 0.000 1.162 109 F CB 1.159 40.272 39.000 0.189 0.000 1.383 109 F HN -0.093 nan 8.300 nan 0.000 0.552 110 P HA -0.208 nan 4.420 nan 0.000 0.215 110 P C 1.123 178.547 177.300 0.206 0.000 1.157 110 P CA 1.601 64.819 63.100 0.196 0.000 0.868 110 P CB 0.375 32.157 31.700 0.138 0.000 0.788 111 N N -0.222 118.603 118.700 0.208 0.000 2.104 111 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 111 N C 1.895 177.516 175.510 0.185 0.000 1.024 111 N CA 1.133 54.285 53.050 0.171 0.000 0.853 111 N CB -0.763 37.814 38.487 0.149 0.000 1.008 111 N HN 0.037 nan 8.380 nan 0.000 0.424 112 V N 1.412 121.470 119.914 0.240 0.000 2.515 112 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 112 V C 2.667 178.906 176.094 0.243 0.000 1.058 112 V CA 2.079 64.519 62.300 0.235 0.000 1.064 112 V CB -0.886 31.095 31.823 0.262 0.000 0.675 112 V HN 0.543 nan 8.190 nan 0.000 0.461 113 T N -3.350 111.355 114.554 0.251 0.000 2.942 113 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 113 T C 1.864 176.728 174.700 0.273 0.000 1.062 113 T CA 0.883 63.152 62.100 0.281 0.000 1.139 113 T CB -0.146 68.877 68.868 0.258 0.000 0.883 113 T HN 0.271 nan 8.240 nan 0.000 0.468 114 Q N 1.817 121.740 119.800 0.205 0.000 1.948 114 Q HA 0.002 4.342 4.340 -0.000 0.000 0.205 114 Q C 2.611 178.693 176.000 0.136 0.000 0.992 114 Q CA 1.747 57.644 55.803 0.156 0.000 0.849 114 Q CB -0.556 28.255 28.738 0.121 0.000 0.918 114 Q HN 0.585 nan 8.270 nan 0.000 0.421 115 R N -0.822 119.756 120.500 0.129 0.000 2.154 115 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 115 R C 2.219 178.581 176.300 0.104 0.000 1.155 115 R CA 1.695 57.853 56.100 0.097 0.000 0.979 115 R CB -0.464 29.890 30.300 0.090 0.000 0.869 115 R HN 0.313 nan 8.270 nan 0.000 0.452 116 Y N 0.153 120.470 120.300 0.028 0.000 2.184 116 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 116 Y C 2.313 178.153 175.900 -0.100 0.000 1.129 116 Y CA 0.852 58.936 58.100 -0.025 0.000 1.144 116 Y CB -0.587 37.875 38.460 0.004 0.000 0.995 116 Y HN -0.002 nan 8.280 nan 0.000 0.513 117 c N 0.661 119.178 118.600 -0.138 0.000 2.432 117 c HA -0.174 4.396 4.570 -0.000 0.000 0.277 117 c C 2.631 176.623 174.090 -0.163 0.000 1.249 117 c CA 1.565 57.808 56.329 -0.144 0.000 1.725 117 c CB -1.027 41.610 42.510 0.211 0.000 2.028 117 c HN 0.645 nan 8.230 nan 0.000 0.477 118 E N 0.772 120.937 120.200 -0.060 0.000 2.021 118 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 118 E C 1.863 178.389 176.600 -0.123 0.000 1.015 118 E CA 1.860 58.233 56.400 -0.046 0.000 0.824 118 E CB -0.198 29.496 29.700 -0.010 0.000 0.762 118 E HN 0.685 nan 8.360 nan 0.000 0.454 119 S N -0.161 115.444 115.700 -0.158 0.000 2.981 119 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 119 S C 0.821 175.221 174.600 -0.333 0.000 0.983 119 S CA 0.446 58.538 58.200 -0.181 0.000 1.051 119 S CB 0.008 63.137 63.200 -0.118 0.000 0.814 119 S HN 0.093 nan 8.310 nan 0.000 0.518 120 K N -0.247 119.888 120.400 -0.440 0.000 2.554 120 K HA 0.215 4.535 4.320 -0.000 0.000 0.211 120 K C 0.822 177.232 176.600 -0.316 0.000 1.226 120 K CA 0.384 56.294 56.287 -0.628 0.000 1.025 120 K CB 0.720 32.334 32.500 -1.478 0.000 1.021 120 K HN 0.497 nan 8.250 nan 0.000 0.600 121 G N 2.147 110.889 108.800 -0.097 0.000 2.314 121 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.292 121 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.292 121 G C -0.707 174.383 174.900 0.318 0.000 1.059 121 G CA 0.137 45.289 45.100 0.087 0.000 0.982 121 G HN 0.086 nan 8.290 nan 0.000 0.505 122 W N -0.546 120.741 121.300 -0.021 0.000 2.706 122 W HA 0.661 5.321 4.660 -0.000 0.000 0.346 122 W C 0.369 176.940 176.519 0.087 0.000 1.071 122 W CA -1.583 55.772 57.345 0.016 0.000 1.206 122 W CB 1.098 30.540 29.460 -0.030 0.000 1.413 122 W HN 0.322 nan 8.180 nan 0.000 0.542 123 H N 2.470 121.625 119.070 0.141 0.000 2.725 123 H HA 0.523 5.079 4.556 -0.000 0.000 0.283 123 H C -0.771 174.581 175.328 0.040 0.000 1.110 123 H CA -0.559 55.531 56.048 0.070 0.000 1.289 123 H CB 0.474 30.250 29.762 0.024 0.000 1.400 123 H HN 0.483 nan 8.280 nan 0.000 0.493 124 c N 3.822 122.605 118.600 0.305 0.000 2.712 124 c HA 0.562 5.132 4.570 -0.000 0.000 0.308 124 c C -0.388 173.803 174.090 0.168 0.000 1.201 124 c CA -1.163 55.279 56.329 0.189 0.000 1.554 124 c CB 1.793 44.430 42.510 0.212 0.000 2.117 124 c HN 0.921 nan 8.230 nan 0.000 0.480 125 R N 2.686 123.253 120.500 0.112 0.000 2.280 125 R HA 0.514 4.854 4.340 -0.000 0.000 0.326 125 R C -0.701 175.652 176.300 0.089 0.000 1.080 125 R CA -0.449 55.707 56.100 0.094 0.000 1.002 125 R CB 0.321 30.659 30.300 0.063 0.000 1.136 125 R HN 0.859 nan 8.270 nan 0.000 0.509 126 I N 5.611 126.243 120.570 0.103 0.000 2.587 126 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 126 I C 0.072 176.235 176.117 0.077 0.000 1.134 126 I CA 0.344 61.707 61.300 0.105 0.000 1.410 126 I CB 0.619 38.690 38.000 0.119 0.000 1.392 126 I HN 0.442 nan 8.210 nan 0.000 0.545 127 I N 9.789 130.401 120.570 0.070 0.000 2.337 127 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 127 I C -2.144 173.998 176.117 0.042 0.000 1.041 127 I CA -1.830 59.499 61.300 0.048 0.000 1.199 127 I CB 0.491 38.514 38.000 0.038 0.000 1.370 127 I HN 0.312 nan 8.210 nan 0.000 0.470 128 P HA 0.280 nan 4.420 nan 0.000 0.271 128 P C -0.751 176.541 177.300 -0.012 0.000 1.216 128 P CA 0.038 63.144 63.100 0.010 0.000 0.771 128 P CB 0.735 32.436 31.700 0.002 0.000 0.864 129 L N 2.687 123.891 121.223 -0.031 0.000 2.350 129 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 129 L C 1.150 177.964 176.870 -0.093 0.000 1.015 129 L CA -0.850 53.963 54.840 -0.046 0.000 0.821 129 L CB 1.992 44.038 42.059 -0.021 0.000 1.370 129 L HN 0.074 nan 8.230 nan 0.000 0.416 130 K N 0.271 120.614 120.400 -0.095 0.000 2.444 130 K HA 0.393 4.713 4.320 -0.000 0.000 0.193 130 K C 0.220 176.756 176.600 -0.107 0.000 1.024 130 K CA 0.272 56.478 56.287 -0.136 0.000 1.077 130 K CB 0.528 32.956 32.500 -0.120 0.000 0.833 130 K HN 0.756 nan 8.250 nan 0.000 0.517 131 G N -1.995 106.767 108.800 -0.064 0.000 2.343 131 G HA2 0.114 4.074 3.960 -0.000 0.000 0.289 131 G HA3 0.114 4.074 3.960 -0.000 0.000 0.289 131 G C -0.938 173.955 174.900 -0.010 0.000 1.295 131 G CA -0.467 44.615 45.100 -0.031 0.000 0.869 131 G HN -0.102 nan 8.290 nan 0.000 0.522 132 S N -1.568 114.134 115.700 0.002 0.000 3.462 132 S HA -0.240 4.230 4.470 -0.000 0.000 0.370 132 S C 1.794 176.402 174.600 0.013 0.000 1.028 132 S CA 1.000 59.204 58.200 0.008 0.000 1.119 132 S CB -1.595 61.606 63.200 0.001 0.000 0.906 132 S HN 1.631 nan 8.310 nan 0.000 0.471 133 V N 0.982 120.909 119.914 0.022 0.000 2.490 133 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 133 V C 2.414 178.528 176.094 0.032 0.000 1.061 133 V CA 1.961 64.280 62.300 0.032 0.000 1.064 133 V CB -0.383 31.473 31.823 0.055 0.000 0.670 133 V HN 0.671 nan 8.190 nan 0.000 0.461 134 E N 0.063 120.281 120.200 0.030 0.000 2.409 134 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 134 E C 1.925 178.536 176.600 0.019 0.000 1.024 134 E CA 0.659 57.075 56.400 0.025 0.000 0.861 134 E CB -0.203 29.510 29.700 0.022 0.000 0.788 134 E HN 0.431 nan 8.360 nan 0.000 0.521 135 L N 0.628 121.861 121.223 0.017 0.000 2.492 135 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 135 L C 2.107 178.984 176.870 0.012 0.000 1.132 135 L CA 0.675 55.522 54.840 0.012 0.000 0.850 135 L CB -0.459 41.605 42.059 0.009 0.000 0.966 135 L HN 0.023 nan 8.230 nan 0.000 0.454 136 A N 0.703 123.532 122.820 0.016 0.000 1.898 136 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 136 A C -0.221 177.371 177.584 0.013 0.000 1.181 136 A CA 1.471 53.517 52.037 0.016 0.000 0.620 136 A CB -1.743 17.270 19.000 0.022 0.000 0.819 136 A HN 0.387 nan 8.150 nan 0.000 0.442 137 P HA -0.134 nan 4.420 nan 0.000 0.217 137 P C 1.358 178.662 177.300 0.006 0.000 1.150 137 P CA 0.964 64.070 63.100 0.011 0.000 0.832 137 P CB -0.251 31.457 31.700 0.013 0.000 0.787 138 I N -0.192 120.382 120.570 0.007 0.000 2.163 138 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 138 I C 1.762 177.881 176.117 0.003 0.000 1.085 138 I CA 0.531 61.834 61.300 0.004 0.000 1.347 138 I CB -2.331 35.672 38.000 0.005 0.000 1.044 138 I HN -0.108 nan 8.210 nan 0.000 0.408 139 A N 0.800 123.622 122.820 0.004 0.000 2.260 139 A HA 0.516 4.836 4.320 -0.000 0.000 0.278 139 A C 1.746 179.331 177.584 0.002 0.000 1.269 139 A CA 0.250 52.289 52.037 0.002 0.000 0.824 139 A CB -0.645 18.357 19.000 0.003 0.000 1.238 139 A HN 0.349 nan 8.150 nan 0.000 0.507 140 G N -1.503 107.298 108.800 0.001 0.000 2.598 140 G HA2 0.075 4.035 3.960 -0.000 0.000 0.215 140 G HA3 0.075 4.035 3.960 -0.000 0.000 0.215 140 G C 1.097 175.997 174.900 0.001 0.000 1.131 140 G CA 0.832 45.931 45.100 -0.001 0.000 0.785 140 G HN 0.493 nan 8.290 nan 0.000 0.539 141 L N 0.538 121.764 121.223 0.004 0.000 2.156 141 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 141 L C 1.655 178.531 176.870 0.010 0.000 1.095 141 L CA 0.926 55.771 54.840 0.007 0.000 0.770 141 L CB -0.274 41.791 42.059 0.010 0.000 0.914 141 L HN 0.353 nan 8.230 nan 0.000 0.439 142 S N -2.604 113.103 115.700 0.011 0.000 2.651 142 S HA 0.298 4.768 4.470 -0.000 0.000 0.279 142 S C -0.148 174.456 174.600 0.007 0.000 1.148 142 S CA -0.817 57.391 58.200 0.015 0.000 0.837 142 S CB 1.896 65.114 63.200 0.030 0.000 1.138 142 S HN 0.019 nan 8.310 nan 0.000 0.478 143 D N 0.212 120.613 120.400 0.002 0.000 2.380 143 D HA 0.354 4.994 4.640 -0.000 0.000 0.212 143 D C 0.149 176.456 176.300 0.011 0.000 1.021 143 D CA 0.694 54.690 54.000 -0.007 0.000 0.884 143 D CB 0.321 41.100 40.800 -0.034 0.000 1.001 143 D HN 0.426 nan 8.370 nan 0.000 0.506 144 L N 0.592 121.834 121.223 0.032 0.000 2.415 144 L HA 0.505 4.845 4.340 -0.000 0.000 0.256 144 L C -0.726 176.189 176.870 0.075 0.000 1.010 144 L CA -1.228 53.649 54.840 0.061 0.000 0.826 144 L CB 2.690 44.806 42.059 0.095 0.000 1.405 144 L HN -0.189 nan 8.230 nan 0.000 0.410 145 I N -0.471 120.145 120.570 0.077 0.000 2.740 145 I HA 0.802 4.972 4.170 -0.000 0.000 0.303 145 I C -0.731 175.433 176.117 0.078 0.000 1.044 145 I CA -1.021 60.326 61.300 0.079 0.000 1.064 145 I CB 2.207 40.243 38.000 0.060 0.000 1.249 145 I HN 0.309 nan 8.210 nan 0.000 0.433 146 V N 3.305 123.274 119.914 0.090 0.000 2.407 146 V HA 0.678 4.798 4.120 -0.000 0.000 0.291 146 V C -1.396 174.753 176.094 0.091 0.000 1.018 146 V CA 0.299 62.622 62.300 0.038 0.000 0.842 146 V CB 1.147 32.950 31.823 -0.032 0.000 0.996 146 V HN 0.987 nan 8.190 nan 0.000 0.426 147 D N 3.762 124.174 120.400 0.020 0.000 2.677 147 D HA 0.478 5.117 4.640 -0.000 0.000 0.298 147 D C -1.041 175.228 176.300 -0.052 0.000 1.250 147 D CA -0.523 53.524 54.000 0.078 0.000 0.888 147 D CB 2.535 43.413 40.800 0.130 0.000 1.397 147 D HN 0.619 nan 8.370 nan 0.000 0.461 148 I N 0.865 121.437 120.570 0.002 0.000 2.396 148 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 148 I C 0.570 176.668 176.117 -0.032 0.000 0.999 148 I CA 0.032 61.293 61.300 -0.064 0.000 1.310 148 I CB 1.811 39.811 38.000 0.000 0.000 1.404 148 I HN 0.059 nan 8.210 nan 0.000 0.496 149 T N 4.226 118.743 114.554 -0.062 0.000 2.906 149 T HA 0.409 4.758 4.350 -0.000 0.000 0.295 149 T C 0.237 174.914 174.700 -0.037 0.000 1.061 149 T CA -0.417 61.660 62.100 -0.038 0.000 1.000 149 T CB 1.546 70.389 68.868 -0.041 0.000 1.103 149 T HN 0.786 nan 8.240 nan 0.000 0.486 150 E N 0.867 121.054 120.200 -0.021 0.000 2.713 150 E HA 0.088 4.438 4.350 -0.000 0.000 0.201 150 E C 1.456 178.047 176.600 -0.016 0.000 0.935 150 E CA 0.195 56.583 56.400 -0.019 0.000 1.273 150 E CB 0.002 29.696 29.700 -0.010 0.000 1.221 150 E HN 0.631 nan 8.360 nan 0.000 0.547 151 T N -0.969 113.579 114.554 -0.010 0.000 2.937 151 T HA 0.247 4.597 4.350 -0.000 0.000 0.260 151 T C 1.755 176.449 174.700 -0.010 0.000 1.051 151 T CA 0.785 62.880 62.100 -0.009 0.000 1.141 151 T CB 0.220 69.086 68.868 -0.004 0.000 0.879 151 T HN 0.440 nan 8.240 nan 0.000 0.459 152 G N 1.316 110.110 108.800 -0.010 0.000 2.194 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 152 G C 1.096 175.994 174.900 -0.004 0.000 0.987 152 G CA 0.325 45.420 45.100 -0.009 0.000 0.635 152 G HN 0.388 nan 8.290 nan 0.000 0.520 153 R N 0.200 120.698 120.500 -0.003 0.000 2.154 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 153 R C 2.685 178.986 176.300 0.002 0.000 1.121 153 R CA 2.538 58.638 56.100 0.000 0.000 0.915 153 R CB -1.104 29.197 30.300 0.001 0.000 0.856 153 R HN 0.484 nan 8.270 nan 0.000 0.431 154 T N 1.964 116.520 114.554 0.004 0.000 2.746 154 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 154 T C 2.029 176.733 174.700 0.006 0.000 1.039 154 T CA 1.119 63.223 62.100 0.007 0.000 1.142 154 T CB -0.206 68.669 68.868 0.012 0.000 0.866 154 T HN 0.153 nan 8.240 nan 0.000 0.444 155 L N 0.180 121.406 121.223 0.004 0.000 2.027 155 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 155 L C 2.623 179.496 176.870 0.004 0.000 1.074 155 L CA 1.442 56.284 54.840 0.004 0.000 0.745 155 L CB -0.374 41.684 42.059 -0.001 0.000 0.898 155 L HN 0.184 nan 8.230 nan 0.000 0.433 156 K N -0.290 120.111 120.400 0.002 0.000 2.228 156 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 156 K C 1.921 178.522 176.600 0.003 0.000 1.051 156 K CA 0.688 56.976 56.287 0.002 0.000 0.960 156 K CB 0.079 32.580 32.500 0.001 0.000 0.743 156 K HN 0.147 nan 8.250 nan 0.000 0.458 157 E N 0.582 120.784 120.200 0.003 0.000 2.274 157 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 157 E C 0.176 176.779 176.600 0.004 0.000 0.996 157 E CA 0.856 57.258 56.400 0.004 0.000 0.840 157 E CB 0.182 29.884 29.700 0.004 0.000 0.772 157 E HN 0.260 nan 8.360 nan 0.000 0.491 158 N N 0.443 119.147 118.700 0.006 0.000 2.275 158 N HA 0.107 4.847 4.740 -0.000 0.000 0.236 158 N C -1.039 174.475 175.510 0.007 0.000 1.154 158 N CA -0.118 52.936 53.050 0.006 0.000 0.866 158 N CB 0.672 39.164 38.487 0.009 0.000 1.093 158 N HN -0.012 nan 8.380 nan 0.000 0.515 159 N N 0.768 119.471 118.700 0.006 0.000 2.725 159 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 159 N C -1.330 174.185 175.510 0.007 0.000 1.031 159 N CA 0.772 53.825 53.050 0.006 0.000 0.720 159 N CB -0.720 37.770 38.487 0.005 0.000 0.930 159 N HN 0.198 nan 8.380 nan 0.000 0.543 160 L N 0.276 121.504 121.223 0.008 0.000 2.341 160 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 160 L C 0.592 177.467 176.870 0.009 0.000 1.009 160 L CA -0.378 54.468 54.840 0.010 0.000 0.819 160 L CB 1.615 43.681 42.059 0.012 0.000 1.323 160 L HN 0.030 nan 8.230 nan 0.000 0.425 161 E N 1.887 122.094 120.200 0.012 0.000 2.199 161 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 161 E C -0.746 175.861 176.600 0.012 0.000 0.882 161 E CA -0.850 55.557 56.400 0.011 0.000 0.759 161 E CB 2.591 32.300 29.700 0.015 0.000 1.148 161 E HN 0.384 nan 8.360 nan 0.000 0.412 162 I N 3.578 124.149 120.570 0.003 0.000 2.741 162 I HA -0.186 3.984 4.170 -0.000 0.000 0.288 162 I C 1.204 177.330 176.117 0.014 0.000 1.192 162 I CA 0.767 62.065 61.300 -0.004 0.000 1.426 162 I CB 0.290 38.279 38.000 -0.018 0.000 1.367 162 I HN 0.509 nan 8.210 nan 0.000 0.563 163 L N 4.555 125.795 121.223 0.028 0.000 2.701 163 L HA 0.353 4.693 4.340 -0.000 0.000 0.238 163 L C -0.245 176.664 176.870 0.066 0.000 1.106 163 L CA 0.189 55.066 54.840 0.061 0.000 0.898 163 L CB 0.200 42.321 42.059 0.103 0.000 1.188 163 L HN 0.614 nan 8.230 nan 0.000 0.508 164 D N 0.231 120.645 120.400 0.023 0.000 2.414 164 D HA 0.063 4.702 4.640 -0.000 0.000 0.187 164 D C -0.912 175.342 176.300 -0.076 0.000 1.255 164 D CA -0.326 53.678 54.000 0.008 0.000 0.825 164 D CB 1.191 42.038 40.800 0.079 0.000 1.912 164 D HN -0.044 nan 8.370 nan 0.000 0.530 165 E N 3.871 124.032 120.200 -0.064 0.000 2.299 165 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 165 E C 1.031 177.563 176.600 -0.114 0.000 1.043 165 E CA -0.033 56.303 56.400 -0.106 0.000 0.895 165 E CB 1.518 31.180 29.700 -0.063 0.000 1.011 165 E HN 0.484 nan 8.360 nan 0.000 0.432 166 I N 3.387 123.818 120.570 -0.231 0.000 2.429 166 I HA 0.018 4.188 4.170 -0.000 0.000 0.247 166 I C 0.465 176.621 176.117 0.064 0.000 1.099 166 I CA 0.574 61.778 61.300 -0.161 0.000 1.422 166 I CB 0.117 37.888 38.000 -0.380 0.000 1.112 166 I HN 0.410 nan 8.210 nan 0.000 0.430 167 F N -1.976 117.909 119.950 -0.108 0.000 2.725 167 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 167 F C -1.291 174.464 175.800 -0.076 0.000 1.121 167 F CA -1.425 56.530 58.000 -0.076 0.000 0.978 167 F CB 0.289 39.250 39.000 -0.065 0.000 1.274 167 F HN -0.454 nan 8.300 nan 0.000 0.440 168 V N 3.710 123.731 119.914 0.179 0.000 2.583 168 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 168 V C 0.302 176.504 176.094 0.180 0.000 1.051 168 V CA -0.332 62.018 62.300 0.083 0.000 1.010 168 V CB 1.272 33.118 31.823 0.039 0.000 0.988 168 V HN 0.644 nan 8.190 nan 0.000 0.478 169 I N 6.379 127.007 120.570 0.097 0.000 2.336 169 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 169 I C 0.320 176.462 176.117 0.041 0.000 0.991 169 I CA -0.316 61.061 61.300 0.129 0.000 1.227 169 I CB 0.854 38.905 38.000 0.085 0.000 1.366 169 I HN 0.546 nan 8.210 nan 0.000 0.466 170 R N 3.049 123.567 120.500 0.031 0.000 2.854 170 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 170 R C -0.723 175.560 176.300 -0.028 0.000 0.996 170 R CA -0.926 55.127 56.100 -0.079 0.000 0.961 170 R CB 1.985 32.112 30.300 -0.288 0.000 1.182 170 R HN 0.628 nan 8.270 nan 0.000 0.479 171 T N -0.985 113.570 114.554 0.001 0.000 2.799 171 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 171 T C -0.082 174.666 174.700 0.079 0.000 0.973 171 T CA -0.746 61.410 62.100 0.095 0.000 1.035 171 T CB 0.777 69.736 68.868 0.152 0.000 0.932 171 T HN 0.409 nan 8.240 nan 0.000 0.469 172 H N 1.282 120.467 119.070 0.192 0.000 2.479 172 H HA 0.491 5.047 4.556 -0.000 0.000 0.335 172 H C 0.102 175.421 175.328 -0.015 0.000 1.142 172 H CA -0.742 55.347 56.048 0.068 0.000 1.234 172 H CB 2.067 31.802 29.762 -0.045 0.000 1.503 172 H HN 0.664 nan 8.280 nan 0.000 0.510 173 V N 2.969 122.838 119.914 -0.073 0.000 2.583 173 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 173 V C 0.019 175.870 176.094 -0.406 0.000 1.051 173 V CA -0.375 61.692 62.300 -0.387 0.000 1.010 173 V CB 0.649 32.124 31.823 -0.580 0.000 0.988 173 V HN 0.539 nan 8.190 nan 0.000 0.478 174 V N 4.282 123.937 119.914 -0.431 0.000 2.823 174 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 174 V C -0.566 175.311 176.094 -0.360 0.000 1.072 174 V CA -0.596 61.501 62.300 -0.339 0.000 0.937 174 V CB 1.682 33.368 31.823 -0.229 0.000 1.013 174 V HN 0.850 nan 8.190 nan 0.000 0.430 175 V N 2.192 121.903 119.914 -0.339 0.000 2.656 175 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 175 V C 0.150 176.117 176.094 -0.211 0.000 1.051 175 V CA -0.742 61.359 62.300 -0.331 0.000 0.893 175 V CB 1.631 33.121 31.823 -0.555 0.000 0.999 175 V HN 0.998 nan 8.190 nan 0.000 0.426 176 N N 5.475 124.095 118.700 -0.133 0.000 2.332 176 N HA 0.007 4.747 4.740 -0.000 0.000 0.274 176 N C -1.616 173.876 175.510 -0.030 0.000 1.351 176 N CA -1.055 51.958 53.050 -0.063 0.000 0.875 176 N CB 1.202 39.674 38.487 -0.024 0.000 1.140 176 N HN 0.345 nan 8.380 nan 0.000 0.489 177 P HA -0.192 nan 4.420 nan 0.000 0.217 177 P C 1.244 178.594 177.300 0.082 0.000 1.148 177 P CA 1.139 64.266 63.100 0.046 0.000 0.828 177 P CB 0.213 31.919 31.700 0.009 0.000 0.783 178 V N -2.340 117.602 119.914 0.047 0.000 2.346 178 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 178 V C 2.294 178.426 176.094 0.063 0.000 1.037 178 V CA 2.059 64.384 62.300 0.041 0.000 1.029 178 V CB -1.947 29.888 31.823 0.021 0.000 0.663 178 V HN 0.201 nan 8.190 nan 0.000 0.454 179 S N -1.431 114.310 115.700 0.068 0.000 2.527 179 S HA -0.058 4.411 4.470 -0.000 0.000 0.222 179 S C 1.960 176.646 174.600 0.143 0.000 0.985 179 S CA 0.339 58.582 58.200 0.071 0.000 0.921 179 S CB -0.719 62.505 63.200 0.039 0.000 0.772 179 S HN 0.551 nan 8.310 nan 0.000 0.529 180 Y N 3.319 123.606 120.300 -0.022 0.000 2.333 180 Y HA 0.080 4.630 4.550 -0.000 0.000 0.290 180 Y C 2.295 178.189 175.900 -0.011 0.000 1.144 180 Y CA 0.870 58.959 58.100 -0.019 0.000 1.228 180 Y CB -0.138 38.305 38.460 -0.028 0.000 0.985 180 Y HN 0.395 nan 8.280 nan 0.000 0.542 181 R N -3.063 117.478 120.500 0.068 0.000 2.195 181 R HA 0.098 4.438 4.340 -0.000 0.000 0.197 181 R C 2.009 178.307 176.300 -0.003 0.000 0.990 181 R CA 1.032 57.115 56.100 -0.028 0.000 1.048 181 R CB -0.723 29.557 30.300 -0.033 0.000 0.997 181 R HN 0.067 nan 8.270 nan 0.000 0.502 182 T N 1.079 115.648 114.554 0.026 0.000 3.054 182 T HA 0.111 4.461 4.350 -0.000 0.000 0.259 182 T C 0.826 175.542 174.700 0.027 0.000 1.092 182 T CA 0.924 63.037 62.100 0.022 0.000 1.121 182 T CB 0.199 69.083 68.868 0.026 0.000 0.912 182 T HN 0.137 nan 8.240 nan 0.000 0.489 183 K N 0.787 121.214 120.400 0.045 0.000 2.972 183 K HA 0.209 4.529 4.320 -0.000 0.000 0.209 183 K C 1.425 178.066 176.600 0.069 0.000 1.128 183 K CA -0.222 56.093 56.287 0.048 0.000 1.024 183 K CB 0.762 33.290 32.500 0.047 0.000 0.754 183 K HN 0.228 nan 8.250 nan 0.000 0.454 184 R N 0.205 120.734 120.500 0.048 0.000 2.075 184 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 184 R C 1.499 177.842 176.300 0.071 0.000 1.126 184 R CA 1.007 57.140 56.100 0.056 0.000 0.963 184 R CB -0.134 30.114 30.300 -0.085 0.000 0.858 184 R HN -0.058 nan 8.270 nan 0.000 0.435 185 E N 1.484 121.709 120.200 0.041 0.000 2.070 185 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 185 E C 1.892 178.539 176.600 0.078 0.000 1.004 185 E CA 2.183 58.613 56.400 0.049 0.000 0.805 185 E CB -0.183 29.536 29.700 0.031 0.000 0.744 185 E HN 0.714 nan 8.360 nan 0.000 0.451 186 E N -0.214 120.031 120.200 0.075 0.000 2.150 186 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 186 E C 2.246 178.926 176.600 0.134 0.000 0.985 186 E CA 1.136 57.591 56.400 0.092 0.000 0.814 186 E CB -0.219 29.517 29.700 0.060 0.000 0.752 186 E HN 0.024 nan 8.360 nan 0.000 0.466 187 V N 1.399 121.400 119.914 0.145 0.000 2.307 187 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 187 V C 2.380 178.627 176.094 0.255 0.000 1.045 187 V CA 1.367 63.779 62.300 0.186 0.000 1.024 187 V CB -0.228 31.730 31.823 0.224 0.000 0.651 187 V HN 0.167 nan 8.190 nan 0.000 0.449 188 V N 0.118 120.182 119.914 0.250 0.000 2.332 188 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 188 V C 2.540 178.736 176.094 0.171 0.000 1.055 188 V CA 2.383 64.815 62.300 0.221 0.000 1.038 188 V CB -0.762 31.154 31.823 0.155 0.000 0.651 188 V HN 0.576 nan 8.190 nan 0.000 0.450 189 S N -0.284 115.507 115.700 0.152 0.000 2.368 189 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 189 S C 1.765 176.447 174.600 0.138 0.000 1.029 189 S CA 1.729 60.000 58.200 0.119 0.000 0.988 189 S CB -0.502 62.757 63.200 0.098 0.000 0.838 189 S HN 0.587 nan 8.310 nan 0.000 0.462 190 F N 2.415 122.401 119.950 0.060 0.000 2.069 190 F HA -0.087 4.440 4.527 0.000 0.000 0.298 190 F C 1.905 177.763 175.800 0.096 0.000 1.113 190 F CA 1.382 59.421 58.000 0.066 0.000 1.214 190 F CB -0.345 38.691 39.000 0.060 0.000 0.978 190 F HN 0.072 nan 8.300 nan 0.000 0.474 191 L N -0.120 121.255 121.223 0.253 0.000 2.191 191 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 191 L C 2.336 179.292 176.870 0.143 0.000 1.103 191 L CA 1.447 56.437 54.840 0.250 0.000 0.769 191 L CB -0.669 41.572 42.059 0.303 0.000 0.908 191 L HN 0.272 nan 8.230 nan 0.000 0.438 192 E N 0.027 120.264 120.200 0.062 0.000 2.047 192 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 192 E C 2.164 178.706 176.600 -0.096 0.000 0.987 192 E CA 0.996 57.387 56.400 -0.015 0.000 0.799 192 E CB 0.101 29.806 29.700 0.009 0.000 0.752 192 E HN 0.318 nan 8.360 nan 0.000 0.449 193 K N 0.778 121.102 120.400 -0.125 0.000 2.015 193 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 193 K C 2.224 178.696 176.600 -0.214 0.000 1.052 193 K CA 1.228 57.408 56.287 -0.178 0.000 0.937 193 K CB -0.325 32.032 32.500 -0.239 0.000 0.719 193 K HN 0.116 nan 8.250 nan 0.000 0.446 194 L N 1.172 122.224 121.223 -0.286 0.000 1.997 194 L HA -0.337 4.003 4.340 -0.000 0.000 0.216 194 L C 2.691 179.434 176.870 -0.212 0.000 1.074 194 L CA 1.829 56.553 54.840 -0.194 0.000 0.763 194 L CB -0.492 41.545 42.059 -0.038 0.000 0.890 194 L HN 0.461 nan 8.230 nan 0.000 0.434 195 Q N -0.328 119.283 119.800 -0.315 0.000 2.096 195 Q HA -0.277 4.062 4.340 -0.000 0.000 0.204 195 Q C 1.915 177.678 176.000 -0.395 0.000 0.982 195 Q CA 2.142 57.518 55.803 -0.712 0.000 0.850 195 Q CB 0.056 28.214 28.738 -0.967 0.000 0.901 195 Q HN 0.555 nan 8.270 nan 0.000 0.422 196 E N -0.563 119.491 120.200 -0.242 0.000 2.106 196 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 196 E C 2.016 178.563 176.600 -0.088 0.000 0.984 196 E CA 1.418 57.732 56.400 -0.143 0.000 0.806 196 E CB 0.030 29.667 29.700 -0.105 0.000 0.750 196 E HN 0.443 nan 8.360 nan 0.000 0.458 197 V N -0.728 119.123 119.914 -0.105 0.000 2.515 197 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 197 V C 2.025 178.115 176.094 -0.007 0.000 1.058 197 V CA 1.326 63.611 62.300 -0.024 0.000 1.064 197 V CB -0.568 31.260 31.823 0.009 0.000 0.675 197 V HN 0.184 nan 8.190 nan 0.000 0.461 198 I N 0.294 120.742 120.570 -0.203 0.000 2.333 198 I HA -0.112 4.058 4.170 -0.000 0.000 0.246 198 I C 2.735 178.803 176.117 -0.082 0.000 1.106 198 I CA 1.756 62.902 61.300 -0.257 0.000 1.411 198 I CB -0.410 37.318 38.000 -0.455 0.000 1.082 198 I HN 0.328 nan 8.210 nan 0.000 0.420 199 E N 0.519 120.650 120.200 -0.114 0.000 2.077 199 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 199 E C 2.281 178.870 176.600 -0.019 0.000 0.989 199 E CA 1.174 57.528 56.400 -0.078 0.000 0.800 199 E CB -0.100 29.535 29.700 -0.107 0.000 0.746 199 E HN 0.468 nan 8.360 nan 0.000 0.452 200 H N 0.930 119.970 119.070 -0.050 0.000 2.353 200 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 200 H C -0.095 175.237 175.328 0.007 0.000 1.090 200 H CA 1.279 57.315 56.048 -0.020 0.000 1.327 200 H CB -0.143 29.608 29.762 -0.018 0.000 1.383 200 H HN 0.036 nan 8.280 nan 0.000 0.508 201 D N 1.671 122.068 120.400 -0.005 0.000 2.419 201 D HA 0.282 4.922 4.640 -0.000 0.000 0.281 201 D C 0.273 176.531 176.300 -0.069 0.000 1.398 201 D CA 1.207 55.201 54.000 -0.009 0.000 1.047 201 D CB 0.118 41.015 40.800 0.162 0.000 1.115 201 D HN 0.671 nan 8.370 nan 0.000 0.540 202 S N 0.000 115.611 115.700 -0.148 0.000 2.498 202 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 202 S CA 0.000 nan 58.200 nan 0.000 1.107 202 S CB 0.000 nan 63.200 nan 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517