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 3g13_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLERLRVAAY CRVSTDSEDQ LNSYKSQVQY YTDXIKKNKE WVLADIYADE DATA SEQUENCE AITGTQVTKR EDFQRXINDC XNGEIDXVFT KSISRFARNT LDTLKYVRXL DATA SEQUENCE KERNIAVYFE DEKINTLTXD GELLLVVLSS VAQQEVEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 4.016 125.249 121.223 0.017 0.000 2.361 3 L HA 0.528 4.868 4.340 0.000 0.000 0.278 3 L C 0.221 177.105 176.870 0.025 0.000 1.113 3 L CA 0.417 55.269 54.840 0.019 0.000 0.849 3 L CB 0.323 42.395 42.059 0.021 0.000 1.155 3 L HN 0.288 nan 8.230 nan 0.000 0.452 4 E N 4.458 124.672 120.200 0.024 0.000 2.390 4 E HA 0.152 4.502 4.350 0.000 0.000 0.261 4 E C -0.016 176.609 176.600 0.041 0.000 1.076 4 E CA -0.436 55.982 56.400 0.029 0.000 0.905 4 E CB 0.648 30.362 29.700 0.023 0.000 0.984 4 E HN 0.557 nan 8.360 nan 0.000 0.427 5 R N 0.749 121.282 120.500 0.055 0.000 2.861 5 R HA 0.002 4.342 4.340 0.000 0.000 0.268 5 R C 0.004 176.347 176.300 0.071 0.000 1.027 5 R CA -0.340 55.813 56.100 0.088 0.000 1.163 5 R CB 0.139 30.503 30.300 0.107 0.000 1.060 5 R HN 0.348 nan 8.270 nan 0.000 0.483 6 L N 2.031 123.313 121.223 0.098 0.000 2.418 6 L HA 0.064 4.404 4.340 0.000 0.000 0.274 6 L C -0.241 176.580 176.870 -0.081 0.000 1.135 6 L CA 0.619 55.438 54.840 -0.034 0.000 0.870 6 L CB 0.313 42.277 42.059 -0.159 0.000 1.154 6 L HN 0.355 nan 8.230 nan 0.000 0.462 7 R N 4.432 124.887 120.500 -0.076 0.000 2.205 7 R HA 0.387 4.727 4.340 0.000 0.000 0.342 7 R C -1.049 175.207 176.300 -0.074 0.000 1.058 7 R CA -0.499 55.576 56.100 -0.043 0.000 0.904 7 R CB 0.765 31.058 30.300 -0.012 0.000 1.089 7 R HN 0.452 nan 8.270 nan 0.000 0.471 8 V N 3.106 122.984 119.914 -0.060 0.000 2.370 8 V HA 0.452 4.572 4.120 0.000 0.000 0.279 8 V C 0.326 176.442 176.094 0.036 0.000 1.029 8 V CA -0.722 61.545 62.300 -0.055 0.000 0.870 8 V CB 1.354 33.121 31.823 -0.094 0.000 0.984 8 V HN 0.826 nan 8.190 nan 0.000 0.451 9 A N 4.293 127.150 122.820 0.062 0.000 2.303 9 A HA 0.917 5.237 4.320 0.000 0.000 0.317 9 A C 0.128 177.758 177.584 0.076 0.000 1.149 9 A CA -0.335 51.784 52.037 0.137 0.000 0.822 9 A CB 1.224 20.346 19.000 0.204 0.000 1.131 9 A HN 1.240 nan 8.150 nan 0.000 0.493 10 A N 0.899 123.718 122.820 -0.002 0.000 2.303 10 A HA 0.585 4.905 4.320 0.000 0.000 0.320 10 A C -1.125 176.459 177.584 0.002 0.000 1.192 10 A CA -0.373 51.508 52.037 -0.261 0.000 0.821 10 A CB 0.377 18.762 19.000 -1.024 0.000 1.188 10 A HN 1.014 nan 8.150 nan 0.000 0.492 11 Y N 2.130 122.431 120.300 0.001 0.000 2.341 11 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 11 Y C -0.429 175.564 175.900 0.156 0.000 0.997 11 Y CA -0.678 57.505 58.100 0.138 0.000 1.149 11 Y CB 0.898 39.504 38.460 0.243 0.000 1.171 11 Y HN 0.726 nan 8.280 nan 0.000 0.494 12 C N 6.241 125.087 119.300 -0.757 0.000 2.547 12 C HA 0.562 5.022 4.460 0.000 0.000 0.313 12 C C -0.502 174.192 174.990 -0.493 0.000 1.191 12 C CA -1.325 57.449 59.018 -0.407 0.000 1.474 12 C CB 1.539 29.207 27.740 -0.119 0.000 2.081 12 C HN 0.805 nan 8.230 nan 0.000 0.476 13 R N 1.570 121.986 120.500 -0.141 0.000 2.221 13 R HA 0.573 4.914 4.340 0.000 0.000 0.327 13 R C -0.226 176.083 176.300 0.015 0.000 1.033 13 R CA -0.175 55.918 56.100 -0.012 0.000 0.887 13 R CB 1.023 31.382 30.300 0.098 0.000 1.057 13 R HN 0.739 nan 8.270 nan 0.000 0.455 14 V N -0.419 119.513 119.914 0.029 0.000 2.732 14 V HA 0.585 4.706 4.120 0.000 0.000 0.310 14 V C -0.010 176.116 176.094 0.053 0.000 1.053 14 V CA -0.830 61.504 62.300 0.057 0.000 0.957 14 V CB 1.925 33.815 31.823 0.112 0.000 1.018 14 V HN 0.641 nan 8.190 nan 0.000 0.452 15 S N 1.143 116.874 115.700 0.052 0.000 2.509 15 S HA 0.522 4.992 4.470 0.000 0.000 0.297 15 S C 0.988 175.615 174.600 0.044 0.000 1.118 15 S CA 0.136 58.361 58.200 0.042 0.000 1.074 15 S CB 1.641 64.861 63.200 0.033 0.000 1.038 15 S HN 1.239 nan 8.310 nan 0.000 0.498 16 T N 0.534 115.108 114.554 0.034 0.000 3.057 16 T HA 0.132 4.482 4.350 0.000 0.000 0.254 16 T C 0.360 175.075 174.700 0.024 0.000 1.094 16 T CA 0.074 62.192 62.100 0.029 0.000 1.088 16 T CB -0.385 68.495 68.868 0.020 0.000 0.934 16 T HN 0.572 nan 8.240 nan 0.000 0.497 17 D N 1.394 121.807 120.400 0.022 0.000 2.346 17 D HA 0.366 5.007 4.640 0.000 0.000 0.260 17 D C 0.959 177.271 176.300 0.021 0.000 1.252 17 D CA 0.978 54.990 54.000 0.019 0.000 0.895 17 D CB 0.266 41.076 40.800 0.017 0.000 1.097 17 D HN 0.188 nan 8.370 nan 0.000 0.489 18 S N 3.308 119.020 115.700 0.020 0.000 1.452 18 S HA -0.219 4.251 4.470 0.000 0.000 0.251 18 S C 1.102 175.711 174.600 0.014 0.000 0.672 18 S CA 0.709 58.919 58.200 0.017 0.000 1.273 18 S CB -1.434 61.775 63.200 0.014 0.000 0.981 18 S HN 0.583 nan 8.310 nan 0.000 0.492 19 E N 1.203 121.411 120.200 0.013 0.000 2.489 19 E HA 0.255 4.605 4.350 0.000 0.000 0.193 19 E C 0.240 176.848 176.600 0.012 0.000 1.057 19 E CA 0.656 57.062 56.400 0.012 0.000 0.866 19 E CB 0.091 29.797 29.700 0.011 0.000 0.916 19 E HN 0.572 nan 8.360 nan 0.000 0.500 20 D N -0.057 120.351 120.400 0.015 0.000 2.952 20 D HA 0.081 4.721 4.640 0.000 0.000 0.373 20 D C 0.788 177.098 176.300 0.017 0.000 1.360 20 D CA -0.003 54.006 54.000 0.015 0.000 0.788 20 D CB 0.170 40.980 40.800 0.016 0.000 1.192 20 D HN -0.169 nan 8.370 nan 0.000 0.462 21 Q N -0.109 119.701 119.800 0.017 0.000 2.364 21 Q HA -0.013 4.327 4.340 0.000 0.000 0.207 21 Q C 1.769 177.780 176.000 0.017 0.000 0.970 21 Q CA 0.669 56.484 55.803 0.020 0.000 0.888 21 Q CB 0.502 29.252 28.738 0.020 0.000 0.951 21 Q HN 0.526 nan 8.270 nan 0.000 0.469 22 L N 0.565 121.794 121.223 0.009 0.000 2.265 22 L HA -0.140 4.200 4.340 0.000 0.000 0.215 22 L C 1.385 178.251 176.870 -0.006 0.000 1.117 22 L CA 0.647 55.486 54.840 -0.001 0.000 0.782 22 L CB -0.362 41.692 42.059 -0.007 0.000 0.914 22 L HN 0.200 nan 8.230 nan 0.000 0.441 23 N N -0.074 118.630 118.700 0.007 0.000 2.270 23 N HA 0.019 4.759 4.740 0.000 0.000 0.198 23 N C 0.632 176.162 175.510 0.035 0.000 1.117 23 N CA 0.096 53.154 53.050 0.014 0.000 0.845 23 N CB 0.384 38.883 38.487 0.019 0.000 0.980 23 N HN 0.277 nan 8.380 nan 0.000 0.486 24 S N -0.345 115.379 115.700 0.040 0.000 2.584 24 S HA -0.001 4.469 4.470 0.000 0.000 0.270 24 S C 1.341 175.999 174.600 0.096 0.000 1.346 24 S CA -0.543 57.700 58.200 0.072 0.000 1.018 24 S CB 0.829 64.070 63.200 0.067 0.000 0.899 24 S HN 0.288 nan 8.310 nan 0.000 0.542 25 Y N 2.954 123.264 120.300 0.017 0.000 2.114 25 Y HA -0.260 4.290 4.550 0.001 0.000 0.282 25 Y C 2.452 178.372 175.900 0.034 0.000 1.165 25 Y CA 2.521 60.633 58.100 0.020 0.000 1.148 25 Y CB -0.413 38.051 38.460 0.007 0.000 0.972 25 Y HN 0.919 nan 8.280 nan 0.000 0.504 26 K N -0.950 119.509 120.400 0.099 0.000 2.057 26 K HA -0.111 4.209 4.320 0.000 0.000 0.206 26 K C 2.081 178.663 176.600 -0.031 0.000 1.050 26 K CA 1.769 58.066 56.287 0.017 0.000 0.935 26 K CB -0.609 31.945 32.500 0.091 0.000 0.715 26 K HN 0.176 nan 8.250 nan 0.000 0.439 27 S N 1.333 117.032 115.700 -0.002 0.000 2.370 27 S HA -0.142 4.329 4.470 0.000 0.000 0.226 27 S C 2.025 176.625 174.600 0.001 0.000 1.033 27 S CA 1.398 59.599 58.200 0.001 0.000 1.011 27 S CB -0.238 62.967 63.200 0.007 0.000 0.852 27 S HN 0.380 nan 8.310 nan 0.000 0.457 28 Q N 0.694 120.482 119.800 -0.020 0.000 2.050 28 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 28 Q C 2.492 178.537 176.000 0.076 0.000 0.980 28 Q CA 1.017 56.845 55.803 0.042 0.000 0.840 28 Q CB -0.998 27.760 28.738 0.033 0.000 0.898 28 Q HN 0.445 nan 8.270 nan 0.000 0.424 29 V N 1.548 121.380 119.914 -0.136 0.000 2.332 29 V HA -0.315 3.806 4.120 0.000 0.000 0.248 29 V C 2.556 178.644 176.094 -0.011 0.000 1.055 29 V CA 2.294 64.519 62.300 -0.125 0.000 1.038 29 V CB -0.693 30.972 31.823 -0.263 0.000 0.651 29 V HN 0.444 nan 8.190 nan 0.000 0.450 30 Q N -0.903 118.887 119.800 -0.016 0.000 2.050 30 Q HA -0.271 4.070 4.340 0.000 0.000 0.202 30 Q C 2.252 178.235 176.000 -0.028 0.000 0.980 30 Q CA 2.295 58.090 55.803 -0.014 0.000 0.840 30 Q CB -0.395 28.338 28.738 -0.008 0.000 0.898 30 Q HN 0.743 nan 8.270 nan 0.000 0.424 31 Y N -0.156 120.057 120.300 -0.144 0.000 2.097 31 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 31 Y C 1.543 177.250 175.900 -0.322 0.000 1.152 31 Y CA 2.165 60.104 58.100 -0.269 0.000 1.136 31 Y CB -0.377 37.842 38.460 -0.402 0.000 0.975 31 Y HN 0.216 nan 8.280 nan 0.000 0.498 32 Y N -0.394 119.936 120.300 0.049 0.000 2.314 32 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 32 Y C 2.620 178.454 175.900 -0.110 0.000 1.129 32 Y CA 1.565 59.639 58.100 -0.044 0.000 1.201 32 Y CB -0.966 37.522 38.460 0.047 0.000 0.999 32 Y HN 0.064 nan 8.280 nan 0.000 0.541 33 T N -0.298 114.277 114.554 0.035 0.000 2.665 33 T HA -0.157 4.194 4.350 0.000 0.000 0.268 33 T C 0.622 175.276 174.700 -0.077 0.000 1.035 33 T CA 1.400 63.492 62.100 -0.014 0.000 1.151 33 T CB -0.481 68.377 68.868 -0.016 0.000 0.862 33 T HN 0.173 nan 8.240 nan 0.000 0.438 37 K N 2.290 122.657 120.400 -0.055 0.000 2.147 37 K HA -0.033 4.287 4.320 0.000 0.000 0.205 37 K C 1.645 178.174 176.600 -0.119 0.000 1.049 37 K CA 1.691 57.934 56.287 -0.073 0.000 0.936 37 K CB -0.011 32.446 32.500 -0.072 0.000 0.722 37 K HN 0.155 nan 8.250 nan 0.000 0.446 38 K N 0.045 120.346 120.400 -0.165 0.000 2.360 38 K HA -0.076 4.244 4.320 0.000 0.000 0.201 38 K C 0.217 176.649 176.600 -0.280 0.000 1.046 38 K CA 0.525 56.688 56.287 -0.206 0.000 0.945 38 K CB -0.084 32.281 32.500 -0.225 0.000 0.750 38 K HN 0.057 nan 8.250 nan 0.000 0.464 39 N N 0.821 119.318 118.700 -0.338 0.000 2.531 39 N HA 0.033 4.774 4.740 0.000 0.000 0.268 39 N C 0.093 175.434 175.510 -0.282 0.000 1.023 39 N CA -0.195 52.555 53.050 -0.500 0.000 0.896 39 N CB 1.237 39.001 38.487 -1.205 0.000 1.233 39 N HN 0.037 nan 8.380 nan 0.000 0.512 40 K N 1.630 121.915 120.400 -0.191 0.000 2.362 40 K HA 0.022 4.342 4.320 0.000 0.000 0.200 40 K C 0.514 177.104 176.600 -0.017 0.000 1.046 40 K CA 1.147 57.386 56.287 -0.080 0.000 0.952 40 K CB 0.340 32.800 32.500 -0.067 0.000 0.753 40 K HN 0.422 nan 8.250 nan 0.000 0.466 41 E N -0.217 119.965 120.200 -0.031 0.000 2.489 41 E HA 0.013 4.364 4.350 0.000 0.000 0.193 41 E C -0.592 176.242 176.600 0.390 0.000 1.057 41 E CA -0.078 56.395 56.400 0.123 0.000 0.866 41 E CB 0.253 30.019 29.700 0.111 0.000 0.916 41 E HN 0.260 nan 8.360 nan 0.000 0.500 42 W N 0.356 121.655 121.300 -0.001 0.000 2.639 42 W HA 0.525 5.185 4.660 0.000 0.000 0.347 42 W C -0.244 176.277 176.519 0.003 0.000 1.067 42 W CA -1.105 56.244 57.345 0.008 0.000 1.218 42 W CB 0.825 30.288 29.460 0.005 0.000 1.393 42 W HN -0.410 nan 8.180 nan 0.000 0.557 43 V N 4.038 124.085 119.914 0.222 0.000 2.888 43 V HA 0.437 4.557 4.120 0.000 0.000 0.309 43 V C -1.110 175.037 176.094 0.089 0.000 1.114 43 V CA -1.203 61.172 62.300 0.125 0.000 0.940 43 V CB 2.012 33.884 31.823 0.082 0.000 1.021 43 V HN 0.381 nan 8.190 nan 0.000 0.426 44 L N 6.481 127.748 121.223 0.074 0.000 2.584 44 L HA 0.424 4.764 4.340 0.000 0.000 0.272 44 L C 1.187 178.081 176.870 0.040 0.000 1.195 44 L CA 1.580 56.451 54.840 0.052 0.000 0.920 44 L CB 0.897 42.979 42.059 0.038 0.000 1.173 44 L HN 0.890 nan 8.230 nan 0.000 0.489 45 A N 3.713 126.562 122.820 0.048 0.000 1.831 45 A HA 0.087 4.407 4.320 0.000 0.000 0.213 45 A C 0.582 178.186 177.584 0.034 0.000 1.223 45 A CA 1.295 53.369 52.037 0.062 0.000 0.604 45 A CB -0.289 18.773 19.000 0.103 0.000 0.878 45 A HN 0.775 nan 8.150 nan 0.000 0.450 46 D N -3.048 117.365 120.400 0.021 0.000 2.671 46 D HA 0.372 5.012 4.640 0.000 0.000 0.273 46 D C -1.552 174.634 176.300 -0.189 0.000 1.264 46 D CA -0.574 53.318 54.000 -0.180 0.000 0.788 46 D CB 0.831 41.337 40.800 -0.490 0.000 1.324 46 D HN -0.003 nan 8.370 nan 0.000 0.424 47 I N 2.176 122.607 120.570 -0.232 0.000 2.371 47 I HA 0.228 4.398 4.170 0.000 0.000 0.290 47 I C -0.471 175.476 176.117 -0.283 0.000 1.028 47 I CA -0.234 60.969 61.300 -0.162 0.000 1.345 47 I CB -0.027 37.905 38.000 -0.113 0.000 1.407 47 I HN 0.294 nan 8.210 nan 0.000 0.501 48 Y N 4.478 124.782 120.300 0.007 0.000 2.328 48 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 48 Y C 0.302 176.150 175.900 -0.086 0.000 0.966 48 Y CA -0.768 57.363 58.100 0.051 0.000 1.136 48 Y CB 1.832 40.385 38.460 0.155 0.000 1.170 48 Y HN 0.649 nan 8.280 nan 0.000 0.470 49 A N 3.267 126.142 122.820 0.091 0.000 2.375 49 A HA 0.605 4.925 4.320 0.000 0.000 0.295 49 A C -1.511 176.101 177.584 0.046 0.000 1.066 49 A CA -0.793 51.245 52.037 0.002 0.000 0.722 49 A CB 0.926 20.062 19.000 0.226 0.000 1.206 49 A HN 0.636 nan 8.150 nan 0.000 0.435 50 D N 1.610 122.013 120.400 0.005 0.000 2.256 50 D HA 0.246 4.887 4.640 0.000 0.000 0.246 50 D C -0.382 175.952 176.300 0.057 0.000 1.042 50 D CA -0.128 53.923 54.000 0.086 0.000 0.841 50 D CB 2.052 42.966 40.800 0.190 0.000 1.223 50 D HN 0.720 nan 8.370 nan 0.000 0.470 51 E N 0.834 121.064 120.200 0.050 0.000 2.384 51 E HA 0.389 4.739 4.350 0.000 0.000 0.266 51 E C -1.209 175.418 176.600 0.044 0.000 1.012 51 E CA -0.243 56.181 56.400 0.041 0.000 0.901 51 E CB 0.617 30.332 29.700 0.026 0.000 0.967 51 E HN 0.487 nan 8.360 nan 0.000 0.435 52 A N 4.529 127.374 122.820 0.042 0.000 2.594 52 A HA 0.468 4.788 4.320 0.000 0.000 0.295 52 A C -1.063 176.542 177.584 0.035 0.000 1.071 52 A CA -0.784 51.278 52.037 0.042 0.000 0.685 52 A CB 0.935 19.969 19.000 0.058 0.000 1.285 52 A HN 0.625 nan 8.150 nan 0.000 0.405 53 I N 1.709 122.297 120.570 0.029 0.000 2.342 53 I HA 0.252 4.422 4.170 0.000 0.000 0.291 53 I C 0.491 176.625 176.117 0.027 0.000 1.010 53 I CA -0.191 61.123 61.300 0.025 0.000 1.308 53 I CB 1.585 39.596 38.000 0.019 0.000 1.400 53 I HN 0.613 nan 8.210 nan 0.000 0.488 54 T N 4.921 119.490 114.554 0.026 0.000 2.916 54 T HA 0.236 4.586 4.350 0.000 0.000 0.303 54 T C 1.072 175.786 174.700 0.023 0.000 1.025 54 T CA 0.862 62.978 62.100 0.027 0.000 1.142 54 T CB 0.821 69.703 68.868 0.024 0.000 0.947 54 T HN 1.079 nan 8.240 nan 0.000 0.544 55 G N 2.404 111.219 108.800 0.026 0.000 2.143 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 55 G C 0.294 175.206 174.900 0.020 0.000 0.991 55 G CA 0.443 45.555 45.100 0.021 0.000 0.689 55 G HN 1.223 nan 8.290 nan 0.000 0.522 56 T N -4.367 110.201 114.554 0.023 0.000 2.838 56 T HA 0.659 5.009 4.350 0.000 0.000 0.292 56 T C 0.265 174.979 174.700 0.023 0.000 1.113 56 T CA -0.352 61.759 62.100 0.019 0.000 1.008 56 T CB 1.978 70.856 68.868 0.016 0.000 1.259 56 T HN -0.093 nan 8.240 nan 0.000 0.520 57 Q N 0.630 120.439 119.800 0.015 0.000 2.222 57 Q HA 0.277 4.617 4.340 0.000 0.000 0.206 57 Q C 0.075 176.079 176.000 0.007 0.000 0.877 57 Q CA -0.028 55.782 55.803 0.011 0.000 0.958 57 Q CB 0.294 29.032 28.738 0.000 0.000 1.075 57 Q HN 0.566 nan 8.270 nan 0.000 0.483 58 V N 1.536 121.456 119.914 0.011 0.000 2.387 58 V HA 0.266 4.387 4.120 0.000 0.000 0.260 58 V C 0.331 176.435 176.094 0.018 0.000 1.054 58 V CA 0.235 62.541 62.300 0.010 0.000 0.967 58 V CB 0.804 32.633 31.823 0.010 0.000 1.036 58 V HN 0.069 nan 8.190 nan 0.000 0.481 59 T N 5.117 119.679 114.554 0.014 0.000 2.932 59 T HA 0.392 4.743 4.350 0.000 0.000 0.318 59 T C -0.447 174.267 174.700 0.023 0.000 1.265 59 T CA -0.803 61.315 62.100 0.029 0.000 1.036 59 T CB 1.392 70.286 68.868 0.043 0.000 1.209 59 T HN 0.632 nan 8.240 nan 0.000 0.484 60 K N 1.663 122.088 120.400 0.042 0.000 2.180 60 K HA 0.395 4.716 4.320 0.000 0.000 0.251 60 K C 1.213 177.848 176.600 0.059 0.000 1.014 60 K CA -0.532 55.781 56.287 0.044 0.000 0.913 60 K CB 0.613 33.143 32.500 0.050 0.000 1.008 60 K HN 0.639 nan 8.250 nan 0.000 0.490 61 R N -0.129 120.399 120.500 0.047 0.000 2.541 61 R HA 0.092 4.433 4.340 0.000 0.000 0.332 61 R C 0.504 176.864 176.300 0.099 0.000 0.951 61 R CA -0.059 56.067 56.100 0.043 0.000 1.136 61 R CB 0.153 30.413 30.300 -0.067 0.000 1.449 61 R HN 0.458 nan 8.270 nan 0.000 0.531 62 E N 1.826 122.082 120.200 0.093 0.000 2.085 62 E HA -0.193 4.157 4.350 0.000 0.000 0.194 62 E C 0.841 177.527 176.600 0.143 0.000 0.994 62 E CA 1.991 58.447 56.400 0.095 0.000 0.801 62 E CB -0.087 29.654 29.700 0.068 0.000 0.743 62 E HN 0.285 nan 8.360 nan 0.000 0.453 63 D N -0.821 119.703 120.400 0.206 0.000 2.183 63 D HA -0.081 4.560 4.640 0.000 0.000 0.203 63 D C 1.397 177.898 176.300 0.335 0.000 0.969 63 D CA 0.384 54.562 54.000 0.297 0.000 0.842 63 D CB -0.126 40.858 40.800 0.306 0.000 0.957 63 D HN 0.081 nan 8.370 nan 0.000 0.484 64 F N 1.153 121.200 119.950 0.163 0.000 2.095 64 F HA -0.251 4.276 4.527 0.000 0.000 0.298 64 F C 2.251 177.871 175.800 -0.300 0.000 1.104 64 F CA 1.347 59.205 58.000 -0.237 0.000 1.232 64 F CB 0.076 38.760 39.000 -0.526 0.000 0.987 64 F HN -0.125 nan 8.300 nan 0.000 0.475 65 Q N 0.646 120.487 119.800 0.068 0.000 2.084 65 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 65 Q C 1.403 177.366 176.000 -0.062 0.000 0.978 65 Q CA 1.070 56.866 55.803 -0.012 0.000 0.844 65 Q CB -0.668 28.098 28.738 0.048 0.000 0.898 65 Q HN 0.432 nan 8.270 nan 0.000 0.426 69 N N 2.376 121.002 118.700 -0.122 0.000 2.069 69 N HA -0.169 4.571 4.740 0.000 0.000 0.191 69 N C 1.111 176.590 175.510 -0.052 0.000 1.031 69 N CA 2.138 55.156 53.050 -0.053 0.000 0.852 69 N CB -0.220 38.258 38.487 -0.016 0.000 1.018 69 N HN 0.406 nan 8.380 nan 0.000 0.423 70 D N 0.688 121.046 120.400 -0.070 0.000 2.144 70 D HA -0.049 4.592 4.640 0.000 0.000 0.199 70 D C 0.965 177.227 176.300 -0.063 0.000 0.984 70 D CA 0.353 54.333 54.000 -0.034 0.000 0.834 70 D CB -0.460 40.361 40.800 0.036 0.000 0.955 70 D HN 0.184 nan 8.370 nan 0.000 0.465 74 G N 1.185 109.977 108.800 -0.013 0.000 2.143 74 G HA2 -0.301 3.660 3.960 0.000 0.000 0.249 74 G HA3 -0.301 3.660 3.960 0.000 0.000 0.249 74 G C 0.572 175.468 174.900 -0.007 0.000 0.981 74 G CA 0.602 45.695 45.100 -0.011 0.000 0.665 74 G HN 0.451 nan 8.290 nan 0.000 0.528 75 E N -0.783 119.415 120.200 -0.004 0.000 2.442 75 E HA 0.330 4.680 4.350 0.000 0.000 0.195 75 E C 0.760 177.364 176.600 0.007 0.000 1.030 75 E CA 0.368 56.774 56.400 0.011 0.000 0.869 75 E CB 0.573 30.293 29.700 0.034 0.000 0.857 75 E HN 0.634 nan 8.360 nan 0.000 0.505 76 I N 1.350 121.909 120.570 -0.018 0.000 2.569 76 I HA 0.193 4.363 4.170 0.000 0.000 0.290 76 I C -0.504 175.577 176.117 -0.060 0.000 1.088 76 I CA -0.849 60.431 61.300 -0.034 0.000 1.047 76 I CB 2.091 40.059 38.000 -0.053 0.000 1.237 76 I HN -0.169 nan 8.210 nan 0.000 0.421 80 F N 2.103 121.989 119.950 -0.106 0.000 2.385 80 F HA 0.827 5.354 4.527 0.000 0.000 0.336 80 F C 0.704 176.484 175.800 -0.033 0.000 1.100 80 F CA -0.079 57.918 58.000 -0.005 0.000 1.116 80 F CB 2.016 41.141 39.000 0.209 0.000 1.166 80 F HN 0.486 nan 8.300 nan 0.000 0.511 81 T N 2.056 116.695 114.554 0.141 0.000 2.932 81 T HA 0.176 4.526 4.350 0.000 0.000 0.318 81 T C 0.636 175.489 174.700 0.254 0.000 1.265 81 T CA -0.741 61.478 62.100 0.198 0.000 1.036 81 T CB 1.621 70.578 68.868 0.147 0.000 1.209 81 T HN 0.739 nan 8.240 nan 0.000 0.484 82 K N 1.622 122.204 120.400 0.302 0.000 2.032 82 K HA 0.028 4.348 4.320 0.000 0.000 0.209 82 K C 0.445 177.176 176.600 0.219 0.000 1.048 82 K CA 1.112 57.541 56.287 0.236 0.000 0.927 82 K CB -0.065 32.539 32.500 0.174 0.000 0.712 82 K HN 0.447 nan 8.250 nan 0.000 0.441 83 S N -2.037 113.832 115.700 0.283 0.000 2.552 83 S HA 0.237 4.707 4.470 0.000 0.000 0.272 83 S C 0.611 175.371 174.600 0.266 0.000 1.150 83 S CA -0.843 57.491 58.200 0.223 0.000 0.849 83 S CB 0.771 64.046 63.200 0.125 0.000 1.113 83 S HN 0.181 nan 8.310 nan 0.000 0.458 84 I N 2.607 123.143 120.570 -0.057 0.000 2.185 84 I HA -0.207 3.963 4.170 0.000 0.000 0.246 84 I C 2.377 178.526 176.117 0.052 0.000 1.088 84 I CA 2.032 63.199 61.300 -0.222 0.000 1.347 84 I CB -0.345 37.379 38.000 -0.459 0.000 1.041 84 I HN 0.770 nan 8.210 nan 0.000 0.415 85 S N 0.226 115.956 115.700 0.050 0.000 2.607 85 S HA 0.049 4.519 4.470 0.000 0.000 0.224 85 S C 1.414 176.090 174.600 0.125 0.000 0.969 85 S CA 0.189 58.429 58.200 0.066 0.000 0.927 85 S CB 0.023 63.244 63.200 0.035 0.000 0.772 85 S HN 0.352 nan 8.310 nan 0.000 0.533 86 R N -0.507 120.122 120.500 0.215 0.000 2.629 86 R HA 0.451 4.791 4.340 0.000 0.000 0.386 86 R C -0.434 176.142 176.300 0.460 0.000 1.071 86 R CA -0.232 56.032 56.100 0.274 0.000 1.104 86 R CB -0.534 29.913 30.300 0.245 0.000 1.370 86 R HN 0.488 nan 8.270 nan 0.000 0.574 87 F N 0.533 120.624 119.950 0.235 0.000 2.123 87 F HA 0.596 5.123 4.527 0.000 0.000 0.207 87 F C 0.398 176.190 175.800 -0.013 0.000 1.198 87 F CA -0.349 57.808 58.000 0.262 0.000 1.265 87 F CB -0.468 38.784 39.000 0.421 0.000 1.722 87 F HN -0.051 nan 8.300 nan 0.000 0.351 88 A N 0.816 123.544 122.820 -0.152 0.000 2.310 88 A HA 0.335 4.656 4.320 0.000 0.000 0.260 88 A C 1.034 178.501 177.584 -0.195 0.000 1.112 88 A CA -0.106 51.672 52.037 -0.431 0.000 0.804 88 A CB 0.136 19.075 19.000 -0.101 0.000 1.081 88 A HN 0.633 nan 8.150 nan 0.000 0.499 89 R N -0.370 120.002 120.500 -0.214 0.000 2.280 89 R HA 0.085 4.425 4.340 0.000 0.000 0.195 89 R C -0.522 175.747 176.300 -0.053 0.000 0.935 89 R CA 0.933 56.961 56.100 -0.121 0.000 1.033 89 R CB -0.048 30.169 30.300 -0.138 0.000 0.964 89 R HN 0.926 nan 8.270 nan 0.000 0.489 90 N N -3.455 115.224 118.700 -0.034 0.000 3.179 90 N HA 0.093 4.833 4.740 0.000 0.000 0.250 90 N C -0.010 175.501 175.510 0.001 0.000 1.507 90 N CA -0.712 52.329 53.050 -0.016 0.000 0.883 90 N CB 0.548 39.022 38.487 -0.021 0.000 1.435 90 N HN -0.373 nan 8.380 nan 0.000 0.532 91 T N 0.091 114.642 114.554 -0.005 0.000 2.708 91 T HA -0.022 4.328 4.350 0.000 0.000 0.266 91 T C 1.496 176.198 174.700 0.004 0.000 1.037 91 T CA 1.334 63.432 62.100 -0.003 0.000 1.146 91 T CB -0.457 68.403 68.868 -0.013 0.000 0.865 91 T HN 0.384 nan 8.240 nan 0.000 0.435 92 L N 0.689 121.908 121.223 -0.007 0.000 2.083 92 L HA -0.111 4.230 4.340 0.000 0.000 0.209 92 L C 2.433 179.293 176.870 -0.016 0.000 1.083 92 L CA 1.144 55.974 54.840 -0.016 0.000 0.752 92 L CB -0.479 41.565 42.059 -0.026 0.000 0.899 92 L HN 0.153 nan 8.230 nan 0.000 0.433 93 D N -0.841 119.563 120.400 0.006 0.000 2.144 93 D HA -0.127 4.514 4.640 0.000 0.000 0.200 93 D C 2.182 178.586 176.300 0.173 0.000 0.978 93 D CA 1.292 55.323 54.000 0.052 0.000 0.833 93 D CB -0.097 40.751 40.800 0.081 0.000 0.961 93 D HN 0.199 nan 8.370 nan 0.000 0.470 94 T N 1.010 115.660 114.554 0.160 0.000 2.652 94 T HA -0.116 4.234 4.350 0.000 0.000 0.267 94 T C 2.217 177.039 174.700 0.204 0.000 1.039 94 T CA 0.667 62.918 62.100 0.251 0.000 1.153 94 T CB -0.404 68.558 68.868 0.157 0.000 0.863 94 T HN 0.110 nan 8.240 nan 0.000 0.428 95 L N 0.748 122.025 121.223 0.090 0.000 1.990 95 L HA -0.195 4.145 4.340 0.000 0.000 0.213 95 L C 2.699 179.579 176.870 0.017 0.000 1.072 95 L CA 1.701 56.570 54.840 0.048 0.000 0.755 95 L CB -0.482 41.581 42.059 0.007 0.000 0.889 95 L HN 0.255 nan 8.230 nan 0.000 0.432 96 K N -0.606 119.756 120.400 -0.063 0.000 1.991 96 K HA -0.247 4.074 4.320 0.000 0.000 0.212 96 K C 2.218 178.684 176.600 -0.224 0.000 1.049 96 K CA 2.003 58.160 56.287 -0.217 0.000 0.932 96 K CB -0.326 31.922 32.500 -0.420 0.000 0.717 96 K HN 0.104 nan 8.250 nan 0.000 0.441 97 Y N 0.513 120.883 120.300 0.118 0.000 2.242 97 Y HA -0.151 4.400 4.550 0.000 0.000 0.291 97 Y C 2.283 178.280 175.900 0.161 0.000 1.137 97 Y CA 0.854 59.045 58.100 0.152 0.000 1.181 97 Y CB -0.478 38.135 38.460 0.255 0.000 0.989 97 Y HN -0.115 nan 8.280 nan 0.000 0.527 98 V N 0.106 120.218 119.914 0.331 0.000 2.343 98 V HA -0.242 3.878 4.120 0.000 0.000 0.247 98 V C 1.551 177.713 176.094 0.113 0.000 1.051 98 V CA 1.269 63.702 62.300 0.223 0.000 1.036 98 V CB -0.577 31.385 31.823 0.232 0.000 0.654 98 V HN 0.230 nan 8.190 nan 0.000 0.451 102 K N 0.726 121.130 120.400 0.006 0.000 2.103 102 K HA -0.183 4.137 4.320 0.000 0.000 0.207 102 K C 1.838 178.435 176.600 -0.004 0.000 1.048 102 K CA 1.874 58.160 56.287 -0.002 0.000 0.930 102 K CB 0.089 32.595 32.500 0.010 0.000 0.716 102 K HN 0.295 nan 8.250 nan 0.000 0.444 103 E N 0.720 120.920 120.200 -0.002 0.000 2.153 103 E HA -0.183 4.167 4.350 0.000 0.000 0.194 103 E C 1.087 177.682 176.600 -0.008 0.000 0.988 103 E CA 0.958 57.355 56.400 -0.004 0.000 0.811 103 E CB 0.196 29.893 29.700 -0.004 0.000 0.746 103 E HN 0.217 nan 8.360 nan 0.000 0.466 104 R N 0.868 121.362 120.500 -0.011 0.000 2.334 104 R HA 0.118 4.459 4.340 0.000 0.000 0.220 104 R C 0.211 176.498 176.300 -0.021 0.000 0.917 104 R CA -0.157 55.933 56.100 -0.016 0.000 1.073 104 R CB -0.562 29.727 30.300 -0.019 0.000 1.056 104 R HN 0.203 nan 8.270 nan 0.000 0.506 105 N N 1.172 119.860 118.700 -0.021 0.000 2.727 105 N HA -0.210 4.531 4.740 0.000 0.000 0.249 105 N C -0.711 174.773 175.510 -0.043 0.000 1.048 105 N CA 0.811 53.844 53.050 -0.027 0.000 0.714 105 N CB -1.045 37.429 38.487 -0.021 0.000 0.959 105 N HN 0.310 nan 8.380 nan 0.000 0.544 106 I N 0.687 121.226 120.570 -0.051 0.000 2.312 106 I HA 0.372 4.543 4.170 0.000 0.000 0.290 106 I C 0.828 176.886 176.117 -0.099 0.000 1.008 106 I CA -0.534 60.719 61.300 -0.078 0.000 1.226 106 I CB 1.494 39.449 38.000 -0.076 0.000 1.371 106 I HN 0.098 nan 8.210 nan 0.000 0.468 107 A N 6.779 129.519 122.820 -0.133 0.000 2.354 107 A HA 0.645 4.966 4.320 0.000 0.000 0.269 107 A C -0.277 177.151 177.584 -0.260 0.000 1.109 107 A CA -0.352 51.586 52.037 -0.166 0.000 0.800 107 A CB 0.651 19.552 19.000 -0.164 0.000 1.045 107 A HN 0.485 nan 8.150 nan 0.000 0.489 108 V N 2.224 121.946 119.914 -0.321 0.000 2.435 108 V HA 0.276 4.396 4.120 0.000 0.000 0.290 108 V C -0.893 174.853 176.094 -0.580 0.000 1.030 108 V CA -0.359 61.601 62.300 -0.567 0.000 0.881 108 V CB 1.236 32.554 31.823 -0.841 0.000 0.983 108 V HN 0.765 nan 8.190 nan 0.000 0.445 109 Y N 4.863 124.678 120.300 -0.807 0.000 2.402 109 Y HA 0.582 5.133 4.550 0.000 0.000 0.332 109 Y C -0.603 174.976 175.900 -0.534 0.000 0.960 109 Y CA -1.255 56.458 58.100 -0.645 0.000 1.228 109 Y CB 0.919 38.868 38.460 -0.852 0.000 1.120 109 Y HN 0.549 nan 8.280 nan 0.000 0.491 110 F N 5.356 124.938 119.950 -0.613 0.000 2.434 110 F HA 0.210 4.737 4.527 0.000 0.000 0.358 110 F C 1.265 176.753 175.800 -0.521 0.000 1.136 110 F CA -0.027 57.714 58.000 -0.432 0.000 1.157 110 F CB 0.816 39.620 39.000 -0.327 0.000 1.167 110 F HN 0.618 nan 8.300 nan 0.000 0.539 111 E N 1.209 121.398 120.200 -0.018 0.000 2.072 111 E HA -0.175 4.175 4.350 0.000 0.000 0.191 111 E C 1.208 177.865 176.600 0.096 0.000 0.985 111 E CA 1.329 57.811 56.400 0.137 0.000 0.801 111 E CB 0.079 29.991 29.700 0.354 0.000 0.750 111 E HN 0.585 nan 8.360 nan 0.000 0.452 112 D N 0.715 121.165 120.400 0.083 0.000 2.117 112 D HA -0.121 4.519 4.640 0.000 0.000 0.198 112 D C 1.559 177.873 176.300 0.023 0.000 0.982 112 D CA 1.040 55.075 54.000 0.059 0.000 0.828 112 D CB -0.065 40.766 40.800 0.051 0.000 0.967 112 D HN 0.116 nan 8.370 nan 0.000 0.464 113 E N 0.367 120.559 120.200 -0.012 0.000 2.435 113 E HA 0.064 4.414 4.350 0.000 0.000 0.195 113 E C -0.033 176.535 176.600 -0.053 0.000 1.029 113 E CA 0.083 56.457 56.400 -0.044 0.000 0.865 113 E CB -0.029 29.616 29.700 -0.092 0.000 0.833 113 E HN 0.166 nan 8.360 nan 0.000 0.510 114 K N 0.204 120.538 120.400 -0.111 0.000 3.244 114 K HA -0.202 4.118 4.320 0.000 0.000 0.270 114 K C -0.886 175.631 176.600 -0.138 0.000 1.016 114 K CA 0.374 56.600 56.287 -0.101 0.000 0.754 114 K CB -1.928 30.638 32.500 0.110 0.000 1.326 114 K HN 0.210 nan 8.250 nan 0.000 0.465 115 I N 0.970 121.340 120.570 -0.333 0.000 2.410 115 I HA 0.151 4.321 4.170 0.000 0.000 0.286 115 I C 0.043 176.088 176.117 -0.120 0.000 1.009 115 I CA -0.841 60.400 61.300 -0.097 0.000 1.111 115 I CB 1.480 39.486 38.000 0.010 0.000 1.262 115 I HN 0.127 nan 8.210 nan 0.000 0.443 116 N N 4.182 122.936 118.700 0.091 0.000 2.422 116 N HA 0.106 4.846 4.740 0.000 0.000 0.266 116 N C 1.021 176.561 175.510 0.050 0.000 1.007 116 N CA -0.135 52.994 53.050 0.132 0.000 0.941 116 N CB 1.644 40.262 38.487 0.218 0.000 1.115 116 N HN 0.716 nan 8.380 nan 0.000 0.492 117 T N 1.193 115.746 114.554 -0.002 0.000 3.051 117 T HA -0.004 4.346 4.350 0.000 0.000 0.269 117 T C 1.609 176.316 174.700 0.011 0.000 1.127 117 T CA 0.691 62.803 62.100 0.021 0.000 1.107 117 T CB -0.082 68.792 68.868 0.009 0.000 0.898 117 T HN 0.508 nan 8.240 nan 0.000 0.517 118 L N 1.788 123.010 121.223 -0.002 0.000 2.592 118 L HA 0.238 4.579 4.340 0.000 0.000 0.227 118 L C 1.525 178.403 176.870 0.014 0.000 1.127 118 L CA 0.013 54.853 54.840 -0.000 0.000 0.884 118 L CB -0.574 41.476 42.059 -0.016 0.000 1.065 118 L HN 0.440 nan 8.230 nan 0.000 0.457 122 G N 1.253 110.075 108.800 0.037 0.000 2.422 122 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 122 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 122 G C 1.364 176.282 174.900 0.029 0.000 1.146 122 G CA 1.022 46.146 45.100 0.041 0.000 0.769 122 G HN 0.256 nan 8.290 nan 0.000 0.547 123 E N -0.209 120.004 120.200 0.022 0.000 2.110 123 E HA -0.072 4.279 4.350 0.000 0.000 0.193 123 E C 2.384 178.989 176.600 0.010 0.000 0.988 123 E CA 0.641 57.050 56.400 0.015 0.000 0.804 123 E CB -0.157 29.551 29.700 0.013 0.000 0.745 123 E HN 0.432 nan 8.360 nan 0.000 0.458 124 L N 0.976 122.204 121.223 0.008 0.000 2.017 124 L HA -0.177 4.163 4.340 0.000 0.000 0.208 124 L C 2.395 179.261 176.870 -0.007 0.000 1.073 124 L CA 0.889 55.730 54.840 0.001 0.000 0.745 124 L CB -0.194 41.866 42.059 0.002 0.000 0.894 124 L HN 0.159 nan 8.230 nan 0.000 0.432 125 L N -0.096 121.123 121.223 -0.008 0.000 2.013 125 L HA -0.266 4.074 4.340 0.000 0.000 0.212 125 L C 2.255 179.114 176.870 -0.017 0.000 1.073 125 L CA 2.032 56.857 54.840 -0.025 0.000 0.753 125 L CB -0.668 41.376 42.059 -0.026 0.000 0.890 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 L N -1.194 120.031 121.223 0.002 0.000 2.046 126 L HA -0.186 4.155 4.340 0.000 0.000 0.208 126 L C 2.694 179.563 176.870 -0.002 0.000 1.077 126 L CA 1.427 56.271 54.840 0.006 0.000 0.747 126 L CB -0.812 41.256 42.059 0.015 0.000 0.896 126 L HN 0.433 nan 8.230 nan 0.000 0.432 127 V N -1.198 118.713 119.914 -0.004 0.000 2.343 127 V HA -0.196 3.924 4.120 0.000 0.000 0.247 127 V C 2.271 178.359 176.094 -0.011 0.000 1.051 127 V CA 1.822 64.118 62.300 -0.006 0.000 1.036 127 V CB -0.064 31.757 31.823 -0.004 0.000 0.654 127 V HN 0.189 nan 8.190 nan 0.000 0.451 128 V N 0.316 120.221 119.914 -0.016 0.000 2.358 128 V HA -0.197 3.924 4.120 0.000 0.000 0.246 128 V C 2.618 178.698 176.094 -0.024 0.000 1.047 128 V CA 2.387 64.674 62.300 -0.022 0.000 1.035 128 V CB -0.596 31.210 31.823 -0.029 0.000 0.658 128 V HN 0.541 nan 8.190 nan 0.000 0.452 129 L N -0.261 120.946 121.223 -0.027 0.000 2.046 129 L HA -0.158 4.183 4.340 0.000 0.000 0.208 129 L C 2.650 179.510 176.870 -0.017 0.000 1.077 129 L CA 1.654 56.479 54.840 -0.025 0.000 0.747 129 L CB -0.740 41.305 42.059 -0.023 0.000 0.896 129 L HN 0.309 nan 8.230 nan 0.000 0.432 130 S N -0.407 115.286 115.700 -0.013 0.000 2.370 130 S HA -0.189 4.282 4.470 0.000 0.000 0.226 130 S C 2.209 176.802 174.600 -0.012 0.000 1.033 130 S CA 1.668 59.861 58.200 -0.011 0.000 1.011 130 S CB -0.188 63.006 63.200 -0.009 0.000 0.852 130 S HN 0.377 nan 8.310 nan 0.000 0.457 131 S N 1.007 116.700 115.700 -0.013 0.000 2.368 131 S HA -0.057 4.414 4.470 0.000 0.000 0.225 131 S C 2.038 176.630 174.600 -0.014 0.000 1.030 131 S CA 1.002 59.195 58.200 -0.012 0.000 0.999 131 S CB -0.426 62.766 63.200 -0.012 0.000 0.844 131 S HN 0.322 nan 8.310 nan 0.000 0.459 132 V N 2.079 121.983 119.914 -0.016 0.000 2.287 132 V HA -0.236 3.884 4.120 0.000 0.000 0.248 132 V C 2.663 178.748 176.094 -0.015 0.000 1.053 132 V CA 1.798 64.088 62.300 -0.017 0.000 1.027 132 V CB -1.208 30.602 31.823 -0.021 0.000 0.646 132 V HN 0.547 nan 8.190 nan 0.000 0.447 133 A N -0.845 121.966 122.820 -0.015 0.000 1.877 133 A HA -0.315 4.005 4.320 0.000 0.000 0.216 133 A C 2.273 179.850 177.584 -0.013 0.000 1.186 133 A CA 2.165 54.194 52.037 -0.014 0.000 0.620 133 A CB -0.603 18.388 19.000 -0.015 0.000 0.822 133 A HN 0.612 nan 8.150 nan 0.000 0.443 134 Q N -0.646 119.147 119.800 -0.012 0.000 2.084 134 Q HA -0.293 4.047 4.340 0.000 0.000 0.202 134 Q C 2.285 178.278 176.000 -0.010 0.000 0.978 134 Q CA 1.971 57.768 55.803 -0.011 0.000 0.844 134 Q CB -0.245 28.487 28.738 -0.010 0.000 0.898 134 Q HN 0.807 nan 8.270 nan 0.000 0.426 135 Q N 0.086 119.879 119.800 -0.011 0.000 2.152 135 Q HA -0.237 4.104 4.340 0.000 0.000 0.206 135 Q C 1.634 177.628 176.000 -0.010 0.000 0.985 135 Q CA 1.968 57.765 55.803 -0.010 0.000 0.863 135 Q CB 0.055 28.787 28.738 -0.011 0.000 0.904 135 Q HN 0.518 nan 8.270 nan 0.000 0.422 136 E N -0.648 119.546 120.200 -0.011 0.000 2.047 136 E HA -0.155 4.195 4.350 0.000 0.000 0.191 136 E C 2.107 178.701 176.600 -0.010 0.000 0.987 136 E CA 1.385 57.779 56.400 -0.010 0.000 0.799 136 E CB 0.030 29.723 29.700 -0.012 0.000 0.752 136 E HN 0.187 nan 8.360 nan 0.000 0.449 137 V N 1.729 121.637 119.914 -0.010 0.000 2.332 137 V HA -0.261 3.859 4.120 0.000 0.000 0.248 137 V C 1.875 177.964 176.094 -0.008 0.000 1.055 137 V CA 1.953 64.247 62.300 -0.010 0.000 1.038 137 V CB -0.400 31.416 31.823 -0.010 0.000 0.651 137 V HN 0.252 nan 8.190 nan 0.000 0.450 138 E N -0.678 119.518 120.200 -0.008 0.000 2.442 138 E HA 0.045 4.395 4.350 0.000 0.000 0.195 138 E C 0.548 177.144 176.600 -0.007 0.000 1.030 138 E CA -0.007 56.388 56.400 -0.007 0.000 0.869 138 E CB 0.185 29.880 29.700 -0.007 0.000 0.857 138 E HN 0.628 nan 8.360 nan 0.000 0.505 139 N N 0.000 118.696 118.700 -0.007 0.000 1.763 139 N HA 0.000 4.740 4.740 0.000 0.000 0.220 139 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 139 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667