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 2eys_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.035 0.000 1.280 1 N CA 0.000 53.084 53.050 0.057 0.000 0.885 1 N CB 0.000 38.520 38.487 0.055 0.000 1.341 2 Q N 0.550 120.368 119.800 0.030 0.000 2.403 2 Q HA 0.191 4.530 4.340 -0.001 0.000 0.203 2 Q C -0.035 175.969 176.000 0.006 0.000 0.932 2 Q CA 0.524 56.303 55.803 -0.039 0.000 0.945 2 Q CB 1.041 29.642 28.738 -0.228 0.000 1.045 2 Q HN 0.287 nan 8.270 nan 0.000 0.511 3 V N 1.440 121.378 119.914 0.042 0.000 2.525 3 V HA 0.300 4.419 4.120 -0.001 0.000 0.299 3 V C -0.644 175.471 176.094 0.034 0.000 1.034 3 V CA -0.622 61.706 62.300 0.048 0.000 0.863 3 V CB 2.073 33.908 31.823 0.020 0.000 0.999 3 V HN 0.062 nan 8.190 nan 0.000 0.423 4 E N 3.498 123.717 120.200 0.031 0.000 2.248 4 E HA 0.616 4.966 4.350 -0.001 0.000 0.267 4 E C -1.219 175.400 176.600 0.033 0.000 0.877 4 E CA -0.747 55.670 56.400 0.028 0.000 0.759 4 E CB 2.896 32.609 29.700 0.022 0.000 1.182 4 E HN 0.642 nan 8.360 nan 0.000 0.418 5 Q N 0.970 120.796 119.800 0.044 0.000 2.377 5 Q HA 0.625 4.964 4.340 -0.001 0.000 0.271 5 Q C -1.136 174.917 176.000 0.087 0.000 1.077 5 Q CA -0.759 55.090 55.803 0.077 0.000 0.820 5 Q CB 2.621 31.408 28.738 0.083 0.000 1.347 5 Q HN 0.331 nan 8.270 nan 0.000 0.444 6 S N 1.176 116.944 115.700 0.113 0.000 2.546 6 S HA 0.640 5.109 4.470 -0.001 0.000 0.274 6 S C -2.640 172.017 174.600 0.095 0.000 1.121 6 S CA -1.419 56.832 58.200 0.085 0.000 0.887 6 S CB 1.416 64.653 63.200 0.062 0.000 1.094 6 S HN 0.346 nan 8.310 nan 0.000 0.474 7 P HA 0.244 nan 4.420 nan 0.000 0.277 7 P C 0.303 177.640 177.300 0.062 0.000 1.276 7 P CA -0.201 62.928 63.100 0.049 0.000 0.788 7 P CB 0.462 32.177 31.700 0.025 0.000 1.114 8 Q N -0.568 119.262 119.800 0.049 0.000 2.079 8 Q HA -0.007 4.333 4.340 -0.001 0.000 0.200 8 Q C 0.898 176.933 176.000 0.058 0.000 0.974 8 Q CA 1.483 57.319 55.803 0.054 0.000 0.840 8 Q CB -0.436 28.326 28.738 0.041 0.000 0.898 8 Q HN 0.701 nan 8.270 nan 0.000 0.430 9 S N -1.020 114.704 115.700 0.041 0.000 2.588 9 S HA 0.729 5.198 4.470 -0.001 0.000 0.269 9 S C -0.924 173.677 174.600 0.001 0.000 1.157 9 S CA -1.064 57.157 58.200 0.034 0.000 0.824 9 S CB 1.592 64.811 63.200 0.031 0.000 1.126 9 S HN 0.260 nan 8.310 nan 0.000 0.464 10 L N -1.324 119.886 121.223 -0.021 0.000 2.622 10 L HA 0.806 5.146 4.340 -0.001 0.000 0.258 10 L C -2.024 174.764 176.870 -0.136 0.000 0.996 10 L CA -1.282 53.513 54.840 -0.075 0.000 0.858 10 L CB 1.469 43.490 42.059 -0.064 0.000 1.449 10 L HN 0.770 nan 8.230 nan 0.000 0.411 11 I N 3.201 123.627 120.570 -0.239 0.000 2.436 11 I HA 0.580 4.749 4.170 -0.001 0.000 0.289 11 I C -0.381 175.516 176.117 -0.366 0.000 1.010 11 I CA -0.610 60.437 61.300 -0.422 0.000 1.098 11 I CB 1.970 39.489 38.000 -0.802 0.000 1.266 11 I HN 0.641 nan 8.210 nan 0.000 0.434 12 I N 3.957 124.359 120.570 -0.279 0.000 2.892 12 I HA 0.592 4.762 4.170 -0.001 0.000 0.306 12 I C -1.149 174.916 176.117 -0.088 0.000 1.078 12 I CA -1.027 60.173 61.300 -0.166 0.000 1.032 12 I CB 2.042 39.976 38.000 -0.111 0.000 1.229 12 I HN 0.371 nan 8.210 nan 0.000 0.435 13 L N 2.694 123.909 121.223 -0.013 0.000 2.399 13 L HA 0.333 4.672 4.340 -0.001 0.000 0.266 13 L C 0.568 177.457 176.870 0.031 0.000 1.114 13 L CA -0.651 54.229 54.840 0.067 0.000 0.804 13 L CB 0.854 42.960 42.059 0.079 0.000 1.146 13 L HN 0.726 nan 8.230 nan 0.000 0.451 14 E N 0.939 121.166 120.200 0.046 0.000 2.437 14 E HA 0.176 4.525 4.350 -0.001 0.000 0.263 14 E C 0.892 177.491 176.600 -0.002 0.000 1.030 14 E CA 0.237 56.647 56.400 0.016 0.000 0.934 14 E CB 0.347 30.057 29.700 0.016 0.000 0.943 14 E HN 0.810 nan 8.360 nan 0.000 0.444 15 G N 2.508 111.297 108.800 -0.018 0.000 2.268 15 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.240 15 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.240 15 G C 0.061 174.943 174.900 -0.031 0.000 1.010 15 G CA 0.350 45.437 45.100 -0.023 0.000 0.618 15 G HN 0.514 nan 8.290 nan 0.000 0.516 16 K N 1.271 121.650 120.400 -0.035 0.000 2.144 16 K HA 0.391 4.711 4.320 -0.001 0.000 0.270 16 K C -0.133 176.417 176.600 -0.084 0.000 1.005 16 K CA -0.673 55.587 56.287 -0.045 0.000 0.932 16 K CB 0.541 33.018 32.500 -0.038 0.000 1.021 16 K HN 0.248 nan 8.250 nan 0.000 0.462 17 N N 0.980 119.627 118.700 -0.088 0.000 2.493 17 N HA 0.256 4.995 4.740 -0.001 0.000 0.275 17 N C -0.049 175.335 175.510 -0.210 0.000 1.186 17 N CA -0.447 52.488 53.050 -0.191 0.000 0.978 17 N CB 0.816 39.244 38.487 -0.099 0.000 1.184 17 N HN 0.675 nan 8.380 nan 0.000 0.487 18 C N -1.892 117.193 119.300 -0.357 0.000 3.236 18 C HA 0.806 5.265 4.460 -0.001 0.000 0.312 18 C C -0.360 174.447 174.990 -0.305 0.000 1.374 18 C CA -0.731 58.136 59.018 -0.252 0.000 1.455 18 C CB 1.221 28.844 27.740 -0.195 0.000 1.834 18 C HN 0.596 nan 8.230 nan 0.000 0.460 19 T N 2.250 116.721 114.554 -0.139 0.000 2.848 19 T HA 0.636 4.985 4.350 -0.001 0.000 0.285 19 T C -0.635 174.004 174.700 -0.103 0.000 0.995 19 T CA -0.273 61.777 62.100 -0.084 0.000 0.970 19 T CB 0.997 69.887 68.868 0.036 0.000 0.976 19 T HN 0.652 nan 8.240 nan 0.000 0.441 20 L N 2.917 124.042 121.223 -0.164 0.000 2.334 20 L HA 0.585 4.924 4.340 -0.001 0.000 0.276 20 L C 0.086 176.993 176.870 0.062 0.000 1.014 20 L CA -1.064 53.734 54.840 -0.070 0.000 0.815 20 L CB 1.486 43.467 42.059 -0.130 0.000 1.268 20 L HN 0.414 nan 8.230 nan 0.000 0.428 21 Q N 1.625 121.549 119.800 0.207 0.000 2.342 21 Q HA 0.486 4.825 4.340 -0.001 0.000 0.267 21 Q C -1.291 174.915 176.000 0.343 0.000 1.038 21 Q CA -0.496 55.457 55.803 0.251 0.000 0.832 21 Q CB 3.149 31.963 28.738 0.127 0.000 1.323 21 Q HN 0.675 nan 8.270 nan 0.000 0.448 22 c N 2.833 121.633 118.600 0.332 0.000 2.535 22 c HA 0.578 5.147 4.570 -0.001 0.000 0.319 22 c C -1.305 172.864 174.090 0.132 0.000 1.171 22 c CA -0.339 56.099 56.329 0.182 0.000 1.394 22 c CB 0.794 43.327 42.510 0.039 0.000 1.990 22 c HN 0.829 nan 8.230 nan 0.000 0.466 23 N N 3.373 122.116 118.700 0.071 0.000 2.238 23 N HA 0.605 5.345 4.740 -0.001 0.000 0.302 23 N C -1.706 173.822 175.510 0.031 0.000 1.072 23 N CA -0.170 52.871 53.050 -0.015 0.000 0.792 23 N CB 2.240 40.699 38.487 -0.047 0.000 1.425 23 N HN 0.829 nan 8.380 nan 0.000 0.478 24 Y N -2.210 118.042 120.300 -0.080 0.000 2.581 24 Y HA 0.538 5.088 4.550 -0.001 0.000 0.345 24 Y C 0.733 176.573 175.900 -0.100 0.000 1.036 24 Y CA -0.924 57.121 58.100 -0.091 0.000 1.042 24 Y CB 1.053 39.459 38.460 -0.089 0.000 1.289 24 Y HN 0.424 nan 8.280 nan 0.000 0.471 25 T N -2.134 112.458 114.554 0.062 0.000 3.040 25 T HA 0.199 4.549 4.350 -0.001 0.000 0.266 25 T C -0.043 174.672 174.700 0.025 0.000 1.005 25 T CA -0.013 62.080 62.100 -0.013 0.000 0.906 25 T CB -0.409 68.433 68.868 -0.044 0.000 1.082 25 T HN 0.465 nan 8.240 nan 0.000 0.531 26 V N 2.868 122.822 119.914 0.067 0.000 2.625 26 V HA 0.299 4.418 4.120 -0.001 0.000 0.305 26 V C 0.509 176.640 176.094 0.063 0.000 1.055 26 V CA 0.306 62.557 62.300 -0.082 0.000 1.209 26 V CB 0.246 31.949 31.823 -0.200 0.000 0.877 26 V HN 0.602 nan 8.190 nan 0.000 0.489 27 S N 6.329 122.025 115.700 -0.006 0.000 2.619 27 S HA 0.699 5.168 4.470 -0.001 0.000 0.280 27 S C -2.287 172.324 174.600 0.019 0.000 1.150 27 S CA -1.095 57.126 58.200 0.036 0.000 0.978 27 S CB 1.856 65.066 63.200 0.017 0.000 1.041 27 S HN 0.755 nan 8.310 nan 0.000 0.485 28 P HA 0.412 nan 4.420 nan 0.000 0.276 28 P C -1.302 176.058 177.300 0.100 0.000 1.252 28 P CA -0.494 62.636 63.100 0.049 0.000 0.802 28 P CB 0.351 32.060 31.700 0.015 0.000 1.035 29 F N 0.548 120.473 119.950 -0.042 0.000 2.444 29 F HA 0.404 4.930 4.527 -0.001 0.000 0.342 29 F C 1.122 176.944 175.800 0.036 0.000 1.121 29 F CA -0.156 57.833 58.000 -0.020 0.000 0.997 29 F CB 1.903 40.929 39.000 0.042 0.000 1.130 29 F HN 0.326 nan 8.300 nan 0.000 0.454 30 S N 4.003 119.315 115.700 -0.647 0.000 2.620 30 S HA 0.263 4.732 4.470 -0.001 0.000 0.234 30 S C -0.232 173.946 174.600 -0.704 0.000 1.064 30 S CA 0.718 58.694 58.200 -0.372 0.000 0.920 30 S CB -0.351 62.746 63.200 -0.172 0.000 0.826 30 S HN 0.872 nan 8.310 nan 0.000 0.557 31 N N -0.144 117.947 118.700 -1.015 0.000 2.927 31 N HA 0.520 5.259 4.740 -0.001 0.000 0.248 31 N C -1.783 173.473 175.510 -0.424 0.000 1.443 31 N CA -0.965 51.687 53.050 -0.663 0.000 0.870 31 N CB 1.147 39.469 38.487 -0.274 0.000 1.444 31 N HN 0.212 nan 8.380 nan 0.000 0.519 32 L N 0.002 121.180 121.223 -0.076 0.000 2.455 32 L HA 0.643 4.982 4.340 -0.001 0.000 0.264 32 L C -1.328 175.524 176.870 -0.030 0.000 0.968 32 L CA -0.288 54.541 54.840 -0.017 0.000 0.827 32 L CB 1.738 43.915 42.059 0.196 0.000 1.317 32 L HN 0.899 nan 8.230 nan 0.000 0.407 33 R N 3.203 123.603 120.500 -0.167 0.000 2.795 33 R HA 0.595 4.934 4.340 -0.001 0.000 0.275 33 R C -1.803 174.373 176.300 -0.207 0.000 0.981 33 R CA -0.468 55.593 56.100 -0.066 0.000 0.917 33 R CB 2.184 32.463 30.300 -0.034 0.000 1.202 33 R HN 0.558 nan 8.270 nan 0.000 0.469 34 W N 1.379 122.730 121.300 0.085 0.000 2.587 34 W HA 0.424 5.083 4.660 -0.001 0.000 0.324 34 W C -0.883 175.824 176.519 0.313 0.000 1.040 34 W CA -0.283 57.127 57.345 0.109 0.000 1.222 34 W CB 1.175 30.682 29.460 0.078 0.000 1.381 34 W HN 0.309 nan 8.180 nan 0.000 0.483 35 Y N 2.075 122.471 120.300 0.161 0.000 2.468 35 Y HA 0.417 4.967 4.550 -0.001 0.000 0.342 35 Y C 0.015 175.937 175.900 0.036 0.000 1.021 35 Y CA -2.500 55.639 58.100 0.065 0.000 1.079 35 Y CB 1.882 40.356 38.460 0.024 0.000 1.226 35 Y HN 0.199 nan 8.280 nan 0.000 0.460 36 K N 2.692 123.112 120.400 0.033 0.000 2.307 36 K HA 0.304 4.623 4.320 -0.001 0.000 0.263 36 K C -1.097 175.413 176.600 -0.151 0.000 0.973 36 K CA -0.534 55.614 56.287 -0.232 0.000 0.846 36 K CB 1.018 33.357 32.500 -0.268 0.000 1.100 36 K HN 0.822 nan 8.250 nan 0.000 0.438 37 Q N 4.314 124.008 119.800 -0.177 0.000 2.381 37 Q HA 0.154 4.494 4.340 -0.001 0.000 0.263 37 Q C -1.094 174.849 176.000 -0.095 0.000 1.030 37 Q CA -0.742 55.014 55.803 -0.078 0.000 0.772 37 Q CB 1.133 29.871 28.738 -0.000 0.000 1.232 37 Q HN 0.576 nan 8.270 nan 0.000 0.476 38 D N 2.371 122.732 120.400 -0.065 0.000 2.372 38 D HA 0.059 4.698 4.640 -0.001 0.000 0.243 38 D C -0.231 176.062 176.300 -0.012 0.000 1.121 38 D CA 0.311 54.291 54.000 -0.033 0.000 0.898 38 D CB 1.132 41.923 40.800 -0.014 0.000 1.202 38 D HN 0.478 nan 8.370 nan 0.000 0.428 39 T N 0.891 115.447 114.554 0.003 0.000 2.905 39 T HA 0.300 4.649 4.350 -0.001 0.000 0.299 39 T C 1.436 176.143 174.700 0.013 0.000 1.024 39 T CA 0.730 62.838 62.100 0.014 0.000 1.151 39 T CB 0.479 69.363 68.868 0.026 0.000 0.987 39 T HN 0.616 nan 8.240 nan 0.000 0.535 40 G N 2.823 111.630 108.800 0.012 0.000 2.189 40 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.267 40 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.267 40 G C 0.242 175.145 174.900 0.005 0.000 0.975 40 G CA 0.443 45.549 45.100 0.010 0.000 0.644 40 G HN 0.742 nan 8.290 nan 0.000 0.537 41 R N -0.240 120.261 120.500 0.003 0.000 2.873 41 R HA 0.603 4.943 4.340 -0.001 0.000 0.264 41 R C 0.877 177.176 176.300 -0.002 0.000 1.026 41 R CA -0.028 56.071 56.100 -0.002 0.000 1.002 41 R CB 1.237 31.534 30.300 -0.006 0.000 1.174 41 R HN 0.306 nan 8.270 nan 0.000 0.488 42 G N 1.771 110.568 108.800 -0.005 0.000 2.503 42 G HA2 0.292 4.251 3.960 -0.001 0.000 0.257 42 G HA3 0.292 4.251 3.960 -0.001 0.000 0.257 42 G C -2.326 172.569 174.900 -0.008 0.000 1.214 42 G CA -0.994 44.105 45.100 -0.001 0.000 0.839 42 G HN 0.314 nan 8.290 nan 0.000 0.559 43 P HA 0.194 nan 4.420 nan 0.000 0.266 43 P C -0.486 176.723 177.300 -0.150 0.000 1.195 43 P CA -0.246 62.864 63.100 0.017 0.000 0.768 43 P CB 1.086 32.931 31.700 0.241 0.000 0.838 44 V N 2.871 122.673 119.914 -0.187 0.000 2.409 44 V HA 0.202 4.322 4.120 -0.001 0.000 0.291 44 V C 0.472 176.357 176.094 -0.349 0.000 1.020 44 V CA -0.502 61.655 62.300 -0.238 0.000 0.848 44 V CB 1.533 33.286 31.823 -0.117 0.000 0.990 44 V HN 0.556 nan 8.190 nan 0.000 0.430 45 S N 4.321 119.713 115.700 -0.513 0.000 2.546 45 S HA 0.265 4.734 4.470 -0.001 0.000 0.290 45 S C 0.864 175.411 174.600 -0.088 0.000 1.290 45 S CA -0.010 57.961 58.200 -0.382 0.000 1.069 45 S CB 0.301 63.327 63.200 -0.290 0.000 0.846 45 S HN 0.586 nan 8.310 nan 0.000 0.495 46 L N 3.239 124.490 121.223 0.046 0.000 2.379 46 L HA 0.261 4.600 4.340 -0.001 0.000 0.190 46 L C 0.876 177.805 176.870 0.099 0.000 1.111 46 L CA 0.310 55.172 54.840 0.038 0.000 0.820 46 L CB -0.236 41.794 42.059 -0.047 0.000 1.046 46 L HN 0.739 nan 8.230 nan 0.000 0.485 47 T N -1.265 113.392 114.554 0.171 0.000 2.921 47 T HA 0.636 4.986 4.350 -0.001 0.000 0.297 47 T C -0.823 173.990 174.700 0.188 0.000 1.013 47 T CA -0.440 61.760 62.100 0.167 0.000 0.990 47 T CB 2.000 70.975 68.868 0.178 0.000 1.023 47 T HN -0.014 nan 8.240 nan 0.000 0.447 48 I N 3.388 124.033 120.570 0.125 0.000 2.406 48 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 48 I C -0.181 175.983 176.117 0.078 0.000 0.999 48 I CA -0.945 60.412 61.300 0.096 0.000 1.124 48 I CB 1.809 39.842 38.000 0.055 0.000 1.289 48 I HN 0.493 nan 8.210 nan 0.000 0.441 49 M N 5.295 124.949 119.600 0.089 0.000 2.395 49 M HA 0.429 4.908 4.480 -0.001 0.000 0.307 49 M C -0.213 176.123 176.300 0.061 0.000 1.091 49 M CA -0.655 54.700 55.300 0.092 0.000 0.919 49 M CB 2.539 35.240 32.600 0.167 0.000 1.662 49 M HN 0.613 nan 8.290 nan 0.000 0.440 50 T N -1.663 112.885 114.554 -0.009 0.000 2.936 50 T HA 0.477 4.827 4.350 -0.001 0.000 0.282 50 T C 0.847 175.575 174.700 0.047 0.000 1.003 50 T CA -0.815 61.228 62.100 -0.094 0.000 1.005 50 T CB 0.578 69.234 68.868 -0.353 0.000 1.097 50 T HN 0.599 nan 8.240 nan 0.000 0.532 51 F N -0.206 119.910 119.950 0.276 0.000 2.307 51 F HA 0.064 4.590 4.527 -0.001 0.000 0.301 51 F C 1.997 177.891 175.800 0.156 0.000 1.076 51 F CA 0.472 58.655 58.000 0.304 0.000 1.383 51 F CB -1.358 37.853 39.000 0.352 0.000 1.055 51 F HN 0.414 nan 8.300 nan 0.000 0.526 52 S N 0.023 115.552 115.700 -0.284 0.000 2.607 52 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 52 S C 0.393 174.969 174.600 -0.040 0.000 0.969 52 S CA 0.327 58.440 58.200 -0.145 0.000 0.927 52 S CB -0.827 62.202 63.200 -0.285 0.000 0.772 52 S HN 0.679 nan 8.310 nan 0.000 0.533 53 E N 1.366 121.566 120.200 0.000 0.000 2.272 53 E HA 0.301 4.650 4.350 -0.001 0.000 0.269 53 E C -0.394 176.255 176.600 0.082 0.000 0.877 53 E CA -0.852 55.569 56.400 0.035 0.000 0.755 53 E CB 0.908 30.619 29.700 0.018 0.000 1.192 53 E HN 0.117 nan 8.360 nan 0.000 0.422 54 N N 1.980 120.722 118.700 0.071 0.000 2.299 54 N HA -0.009 4.730 4.740 -0.001 0.000 0.187 54 N C -0.297 175.255 175.510 0.071 0.000 1.099 54 N CA 0.046 53.142 53.050 0.078 0.000 0.867 54 N CB 1.112 39.634 38.487 0.058 0.000 0.974 54 N HN 0.448 nan 8.380 nan 0.000 0.477 55 T N 0.073 114.664 114.554 0.062 0.000 2.993 55 T HA 0.377 4.726 4.350 -0.001 0.000 0.312 55 T C -1.909 172.826 174.700 0.057 0.000 1.115 55 T CA -0.650 61.483 62.100 0.055 0.000 1.027 55 T CB 1.448 70.335 68.868 0.032 0.000 1.116 55 T HN -0.100 nan 8.240 nan 0.000 0.464 56 K N 2.413 122.853 120.400 0.068 0.000 2.468 56 K HA 0.647 4.966 4.320 -0.001 0.000 0.252 56 K C -1.203 175.438 176.600 0.068 0.000 0.932 56 K CA -0.739 55.590 56.287 0.069 0.000 0.794 56 K CB 2.267 34.821 32.500 0.090 0.000 1.241 56 K HN 0.568 nan 8.250 nan 0.000 0.428 57 S N 1.506 117.244 115.700 0.064 0.000 2.513 57 S HA 0.447 4.916 4.470 -0.001 0.000 0.299 57 S C -1.108 173.544 174.600 0.087 0.000 1.087 57 S CA -0.670 57.573 58.200 0.071 0.000 1.012 57 S CB 0.794 64.022 63.200 0.048 0.000 1.044 57 S HN 0.553 nan 8.310 nan 0.000 0.485 58 N N 2.406 121.181 118.700 0.126 0.000 2.648 58 N HA 0.380 5.119 4.740 -0.001 0.000 0.261 58 N C 0.604 176.209 175.510 0.159 0.000 1.138 58 N CA 0.707 53.847 53.050 0.149 0.000 0.804 58 N CB 0.706 39.307 38.487 0.190 0.000 1.237 58 N HN 0.897 nan 8.380 nan 0.000 0.532 59 G N 3.306 112.153 108.800 0.079 0.000 2.634 59 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.318 59 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.318 59 G C 0.249 175.134 174.900 -0.025 0.000 1.207 59 G CA 0.391 45.505 45.100 0.024 0.000 0.987 59 G HN 0.675 nan 8.290 nan 0.000 0.547 63 T N 2.549 117.163 114.554 0.100 0.000 2.906 63 T HA 0.754 5.103 4.350 -0.001 0.000 0.302 63 T C -0.523 174.172 174.700 -0.008 0.000 1.002 63 T CA -0.625 61.508 62.100 0.055 0.000 0.988 63 T CB 1.165 70.061 68.868 0.047 0.000 0.972 63 T HN 0.730 nan 8.240 nan 0.000 0.447 64 A N 3.067 125.881 122.820 -0.010 0.000 2.306 64 A HA 0.809 5.129 4.320 -0.001 0.000 0.314 64 A C 0.236 177.852 177.584 0.053 0.000 1.164 64 A CA -0.540 51.475 52.037 -0.036 0.000 0.822 64 A CB 0.630 19.651 19.000 0.035 0.000 1.130 64 A HN 0.671 nan 8.150 nan 0.000 0.496 65 T N 1.666 116.263 114.554 0.072 0.000 2.887 65 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 65 T C -1.073 173.723 174.700 0.159 0.000 1.021 65 T CA -0.241 61.915 62.100 0.093 0.000 1.000 65 T CB 1.264 70.161 68.868 0.049 0.000 1.034 65 T HN 0.681 nan 8.240 nan 0.000 0.467 66 L N 2.604 123.914 121.223 0.145 0.000 2.406 66 L HA 0.633 4.972 4.340 -0.001 0.000 0.272 66 L C -1.461 175.469 176.870 0.099 0.000 0.980 66 L CA -0.500 54.436 54.840 0.159 0.000 0.831 66 L CB 1.859 44.047 42.059 0.216 0.000 1.253 66 L HN 0.467 nan 8.230 nan 0.000 0.406 67 D N 3.823 124.257 120.400 0.056 0.000 2.473 67 D HA 0.471 5.110 4.640 -0.001 0.000 0.226 67 D C 0.787 177.056 176.300 -0.051 0.000 1.089 67 D CA 0.314 54.319 54.000 0.008 0.000 0.883 67 D CB 1.819 42.611 40.800 -0.014 0.000 1.029 67 D HN 0.696 nan 8.370 nan 0.000 0.517 68 A N 3.563 126.364 122.820 -0.032 0.000 2.014 68 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 68 A C 1.767 179.260 177.584 -0.152 0.000 1.163 68 A CA 0.866 52.821 52.037 -0.136 0.000 0.652 68 A CB -0.037 18.959 19.000 -0.005 0.000 0.808 68 A HN 0.478 nan 8.150 nan 0.000 0.449 69 D N 0.051 120.400 120.400 -0.086 0.000 2.092 69 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 69 D C 2.133 178.350 176.300 -0.138 0.000 0.994 69 D CA 2.272 56.219 54.000 -0.088 0.000 0.828 69 D CB -0.488 40.282 40.800 -0.050 0.000 0.963 69 D HN 0.578 nan 8.370 nan 0.000 0.450 70 T N -1.806 112.659 114.554 -0.148 0.000 3.129 70 T HA 0.077 4.427 4.350 -0.001 0.000 0.251 70 T C 0.560 175.075 174.700 -0.308 0.000 1.117 70 T CA -0.190 61.804 62.100 -0.178 0.000 1.034 70 T CB -0.082 68.713 68.868 -0.123 0.000 0.968 70 T HN 0.101 nan 8.240 nan 0.000 0.526 71 K N 0.865 120.994 120.400 -0.451 0.000 3.257 71 K HA -0.203 4.117 4.320 -0.001 0.000 0.270 71 K C -0.278 175.806 176.600 -0.860 0.000 0.984 71 K CA 0.379 56.053 56.287 -1.022 0.000 0.739 71 K CB -1.567 30.217 32.500 -1.194 0.000 1.351 71 K HN 0.717 nan 8.250 nan 0.000 0.463 72 Q N 0.503 120.092 119.800 -0.352 0.000 2.359 72 Q HA 0.498 4.837 4.340 -0.001 0.000 0.274 72 Q C -1.557 174.490 176.000 0.078 0.000 1.074 72 Q CA -0.528 55.212 55.803 -0.105 0.000 0.810 72 Q CB 2.587 31.278 28.738 -0.078 0.000 1.342 72 Q HN 0.203 nan 8.270 nan 0.000 0.427 73 S N 1.350 117.172 115.700 0.203 0.000 2.570 73 S HA 0.782 5.251 4.470 -0.001 0.000 0.286 73 S C -1.395 173.419 174.600 0.357 0.000 1.099 73 S CA -0.355 58.034 58.200 0.315 0.000 0.913 73 S CB 2.067 65.543 63.200 0.460 0.000 1.085 73 S HN 0.543 nan 8.310 nan 0.000 0.480 74 S N 1.679 117.535 115.700 0.261 0.000 2.542 74 S HA 0.702 5.171 4.470 -0.001 0.000 0.293 74 S C -1.555 172.918 174.600 -0.211 0.000 1.089 74 S CA -0.528 57.729 58.200 0.095 0.000 0.961 74 S CB 1.478 64.697 63.200 0.031 0.000 1.062 74 S HN 0.659 nan 8.310 nan 0.000 0.483 75 L N 3.171 124.005 121.223 -0.648 0.000 2.325 75 L HA 0.570 4.909 4.340 -0.001 0.000 0.281 75 L C -0.898 175.730 176.870 -0.404 0.000 1.004 75 L CA -0.242 54.086 54.840 -0.854 0.000 0.823 75 L CB 1.144 42.183 42.059 -1.700 0.000 1.236 75 L HN 0.802 nan 8.230 nan 0.000 0.415 76 H N 4.098 122.992 119.070 -0.292 0.000 2.459 76 H HA 0.666 5.221 4.556 -0.001 0.000 0.332 76 H C -1.176 174.063 175.328 -0.149 0.000 1.094 76 H CA -0.369 55.565 56.048 -0.189 0.000 1.224 76 H CB 1.159 30.844 29.762 -0.128 0.000 1.449 76 H HN 0.602 nan 8.280 nan 0.000 0.484 77 I N 4.464 124.654 120.570 -0.633 0.000 2.339 77 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 77 I C -0.021 175.785 176.117 -0.518 0.000 0.994 77 I CA -0.214 60.816 61.300 -0.449 0.000 1.191 77 I CB 1.862 39.658 38.000 -0.341 0.000 1.343 77 I HN 0.625 nan 8.210 nan 0.000 0.458 78 T N 5.449 119.839 114.554 -0.273 0.000 2.856 78 T HA 0.511 4.861 4.350 -0.001 0.000 0.292 78 T C 0.494 175.103 174.700 -0.151 0.000 0.980 78 T CA -0.111 61.908 62.100 -0.134 0.000 1.091 78 T CB 1.097 69.952 68.868 -0.021 0.000 0.936 78 T HN 0.881 nan 8.240 nan 0.000 0.503 79 A N 3.100 125.858 122.820 -0.104 0.000 2.416 79 A HA -0.078 4.241 4.320 -0.001 0.000 0.293 79 A C 0.925 178.451 177.584 -0.097 0.000 1.452 79 A CA 0.340 52.328 52.037 -0.081 0.000 0.738 79 A CB -2.236 16.728 19.000 -0.061 0.000 1.123 79 A HN 1.417 nan 8.150 nan 0.000 0.389 80 S N -0.181 115.457 115.700 -0.104 0.000 2.558 80 S HA 0.440 4.909 4.470 -0.001 0.000 0.288 80 S C -0.067 174.506 174.600 -0.046 0.000 1.318 80 S CA 0.532 58.678 58.200 -0.088 0.000 1.056 80 S CB 1.279 64.431 63.200 -0.080 0.000 0.853 80 S HN 1.003 nan 8.310 nan 0.000 0.505 81 Q N 0.951 120.735 119.800 -0.026 0.000 2.458 81 Q HA 0.540 4.879 4.340 -0.001 0.000 0.282 81 Q C 0.950 176.967 176.000 0.029 0.000 1.106 81 Q CA -0.752 55.049 55.803 -0.003 0.000 0.814 81 Q CB 1.352 30.084 28.738 -0.010 0.000 1.425 81 Q HN 0.763 nan 8.270 nan 0.000 0.437 82 L N 0.108 121.352 121.223 0.034 0.000 2.081 82 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 82 L C 1.740 178.650 176.870 0.066 0.000 1.080 82 L CA 1.925 56.796 54.840 0.053 0.000 0.754 82 L CB -0.663 41.419 42.059 0.038 0.000 0.893 82 L HN 0.755 nan 8.230 nan 0.000 0.433 83 S N -1.543 114.192 115.700 0.059 0.000 2.507 83 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 83 S C 1.304 175.974 174.600 0.116 0.000 0.988 83 S CA 0.968 59.212 58.200 0.073 0.000 0.944 83 S CB -0.336 62.899 63.200 0.059 0.000 0.762 83 S HN 0.402 nan 8.310 nan 0.000 0.526 84 D N 1.995 122.476 120.400 0.134 0.000 2.317 84 D HA 0.072 4.711 4.640 -0.001 0.000 0.211 84 D C 0.130 176.593 176.300 0.271 0.000 0.966 84 D CA 0.361 54.506 54.000 0.242 0.000 0.876 84 D CB -0.326 40.581 40.800 0.178 0.000 0.927 84 D HN 0.354 nan 8.370 nan 0.000 0.519 85 S N 0.760 116.561 115.700 0.168 0.000 2.571 85 S HA 0.372 4.841 4.470 -0.001 0.000 0.297 85 S C 0.360 175.026 174.600 0.110 0.000 1.234 85 S CA -0.097 58.192 58.200 0.148 0.000 1.120 85 S CB 0.475 63.742 63.200 0.112 0.000 0.923 85 S HN 0.370 nan 8.310 nan 0.000 0.504 86 A N 2.776 125.658 122.820 0.104 0.000 2.490 86 A HA 0.668 4.987 4.320 -0.001 0.000 0.292 86 A C -0.477 177.053 177.584 -0.092 0.000 1.047 86 A CA -0.749 51.250 52.037 -0.064 0.000 0.632 86 A CB 0.464 19.312 19.000 -0.253 0.000 1.323 86 A HN 0.569 nan 8.150 nan 0.000 0.448 87 S N -0.496 115.115 115.700 -0.150 0.000 2.513 87 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 87 S C -1.361 173.087 174.600 -0.254 0.000 1.254 87 S CA 0.006 58.161 58.200 -0.075 0.000 1.053 87 S CB -0.180 63.017 63.200 -0.005 0.000 0.958 87 S HN 0.492 nan 8.310 nan 0.000 0.491 88 Y N 4.733 125.124 120.300 0.151 0.000 2.328 88 Y HA 0.509 5.058 4.550 -0.001 0.000 0.337 88 Y C 0.144 176.181 175.900 0.229 0.000 0.966 88 Y CA -1.015 57.220 58.100 0.225 0.000 1.136 88 Y CB 1.040 39.662 38.460 0.270 0.000 1.170 88 Y HN 0.436 nan 8.280 nan 0.000 0.470 89 I N 3.137 123.871 120.570 0.273 0.000 2.378 89 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 89 I C -0.218 175.738 176.117 -0.269 0.000 0.992 89 I CA -0.888 60.434 61.300 0.037 0.000 1.154 89 I CB 1.172 39.195 38.000 0.038 0.000 1.315 89 I HN 0.616 nan 8.210 nan 0.000 0.448 90 c N 8.104 126.374 118.600 -0.550 0.000 2.307 90 c HA 0.697 5.267 4.570 -0.001 0.000 0.340 90 c C 0.257 173.928 174.090 -0.699 0.000 1.275 90 c CA -0.284 55.469 56.329 -0.960 0.000 1.811 90 c CB -0.035 41.847 42.510 -1.048 0.000 2.372 90 c HN 0.660 nan 8.230 nan 0.000 0.531 91 V N 7.105 126.539 119.914 -0.800 0.000 2.656 91 V HA 0.864 4.984 4.120 -0.001 0.000 0.307 91 V C -0.942 174.844 176.094 -0.514 0.000 1.051 91 V CA -0.274 61.545 62.300 -0.802 0.000 0.893 91 V CB 1.776 32.733 31.823 -1.445 0.000 0.999 91 V HN 0.673 nan 8.190 nan 0.000 0.426 92 V N 4.476 124.188 119.914 -0.337 0.000 2.495 92 V HA 0.640 4.759 4.120 -0.001 0.000 0.298 92 V C 0.208 176.251 176.094 -0.086 0.000 1.031 92 V CA -0.183 61.980 62.300 -0.229 0.000 0.871 92 V CB 1.764 33.423 31.823 -0.275 0.000 0.988 92 V HN 1.073 nan 8.190 nan 0.000 0.432 93 S N 1.620 117.228 115.700 -0.154 0.000 2.475 93 S HA 0.356 4.826 4.470 -0.001 0.000 0.298 93 S C 0.672 175.209 174.600 -0.105 0.000 1.119 93 S CA -0.590 57.564 58.200 -0.076 0.000 1.085 93 S CB 1.298 64.426 63.200 -0.120 0.000 1.028 93 S HN 0.927 nan 8.310 nan 0.000 0.489 94 D N 4.081 124.509 120.400 0.047 0.000 2.213 94 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 94 D C 0.389 176.679 176.300 -0.017 0.000 0.961 94 D CA 0.759 54.779 54.000 0.034 0.000 0.853 94 D CB 0.105 40.999 40.800 0.156 0.000 0.967 94 D HN 0.343 nan 8.370 nan 0.000 0.496 95 R N -1.257 119.235 120.500 -0.013 0.000 2.725 95 R HA 0.612 4.952 4.340 -0.001 0.000 0.277 95 R C 0.963 177.248 176.300 -0.024 0.000 0.987 95 R CA -0.305 55.789 56.100 -0.010 0.000 0.901 95 R CB 2.219 32.526 30.300 0.012 0.000 1.207 95 R HN 0.014 nan 8.270 nan 0.000 0.463 96 G N 0.413 109.206 108.800 -0.012 0.000 2.464 96 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 96 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 96 G C 0.444 175.336 174.900 -0.012 0.000 1.138 96 G CA 0.459 45.548 45.100 -0.018 0.000 0.793 96 G HN 0.593 nan 8.290 nan 0.000 0.539 97 S N 0.167 115.865 115.700 -0.003 0.000 2.633 97 S HA 0.219 4.689 4.470 -0.001 0.000 0.257 97 S C 1.888 176.486 174.600 -0.005 0.000 1.265 97 S CA 0.669 58.868 58.200 -0.002 0.000 0.980 97 S CB 0.574 63.776 63.200 0.004 0.000 1.017 97 S HN 0.345 nan 8.310 nan 0.000 0.577 98 T N -0.142 114.411 114.554 -0.003 0.000 2.720 98 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 98 T C 1.649 176.345 174.700 -0.005 0.000 1.037 98 T CA 1.696 63.793 62.100 -0.004 0.000 1.144 98 T CB -1.204 67.662 68.868 -0.003 0.000 0.864 98 T HN 0.761 nan 8.240 nan 0.000 0.444 99 L N 0.499 121.721 121.223 -0.002 0.000 2.650 99 L HA 0.486 4.825 4.340 -0.001 0.000 0.235 99 L C 1.227 178.096 176.870 -0.001 0.000 1.149 99 L CA -0.257 54.581 54.840 -0.002 0.000 0.887 99 L CB -1.344 40.717 42.059 0.003 0.000 1.021 99 L HN 0.236 nan 8.230 nan 0.000 0.441 104 L N 3.842 124.963 121.223 -0.170 0.000 2.292 104 L HA 0.452 4.792 4.340 -0.001 0.000 0.284 104 L C -0.980 175.790 176.870 -0.168 0.000 1.065 104 L CA -0.528 54.253 54.840 -0.098 0.000 0.806 104 L CB 0.882 42.975 42.059 0.057 0.000 1.175 104 L HN 0.518 nan 8.230 nan 0.000 0.431 105 Y N 2.689 122.968 120.300 -0.036 0.000 2.328 105 Y HA 0.416 4.965 4.550 -0.001 0.000 0.333 105 Y C -0.401 175.461 175.900 -0.064 0.000 0.958 105 Y CA -0.514 57.601 58.100 0.025 0.000 1.167 105 Y CB 1.046 39.493 38.460 -0.020 0.000 1.151 105 Y HN 0.274 nan 8.280 nan 0.000 0.470 106 F N 1.747 121.685 119.950 -0.021 0.000 2.408 106 F HA 0.541 5.067 4.527 -0.001 0.000 0.344 106 F C 1.074 176.839 175.800 -0.059 0.000 1.112 106 F CA -1.013 56.928 58.000 -0.097 0.000 1.096 106 F CB 1.064 39.999 39.000 -0.108 0.000 1.129 106 F HN 0.574 nan 8.300 nan 0.000 0.486 107 G N 2.713 111.521 108.800 0.013 0.000 2.606 107 G HA2 0.174 4.133 3.960 -0.001 0.000 0.252 107 G HA3 0.174 4.133 3.960 -0.001 0.000 0.252 107 G C 0.786 175.727 174.900 0.068 0.000 1.206 107 G CA -0.617 44.492 45.100 0.016 0.000 0.861 107 G HN 0.757 nan 8.290 nan 0.000 0.561 108 R N 0.191 120.727 120.500 0.060 0.000 2.235 108 R HA 0.216 4.555 4.340 -0.001 0.000 0.213 108 R C 1.311 177.655 176.300 0.073 0.000 1.059 108 R CA 0.802 56.941 56.100 0.065 0.000 0.997 108 R CB -0.187 30.145 30.300 0.053 0.000 0.884 108 R HN 0.971 nan 8.270 nan 0.000 0.462 109 G N -0.123 108.723 108.800 0.077 0.000 2.629 109 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.686 109 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.686 109 G C -0.775 174.208 174.900 0.138 0.000 1.232 109 G CA -0.955 44.212 45.100 0.112 0.000 0.803 109 G HN 0.030 nan 8.290 nan 0.000 0.638 110 T N 1.214 115.893 114.554 0.208 0.000 2.792 110 T HA 0.553 4.903 4.350 -0.001 0.000 0.280 110 T C 0.078 174.911 174.700 0.223 0.000 0.990 110 T CA -0.297 61.927 62.100 0.206 0.000 0.960 110 T CB 1.710 70.721 68.868 0.239 0.000 0.939 110 T HN 0.686 nan 8.240 nan 0.000 0.439 111 Q N 2.829 122.720 119.800 0.152 0.000 2.337 111 Q HA 0.492 4.832 4.340 -0.001 0.000 0.255 111 Q C -1.149 174.934 176.000 0.138 0.000 0.997 111 Q CA -0.559 55.327 55.803 0.137 0.000 0.925 111 Q CB 0.442 29.233 28.738 0.088 0.000 1.212 111 Q HN 0.524 nan 8.270 nan 0.000 0.436 112 L N 3.677 125.022 121.223 0.203 0.000 2.282 112 L HA 0.587 4.926 4.340 -0.001 0.000 0.288 112 L C -0.890 176.046 176.870 0.110 0.000 1.033 112 L CA 0.303 55.236 54.840 0.155 0.000 0.807 112 L CB 1.774 43.975 42.059 0.237 0.000 1.209 112 L HN 0.544 nan 8.230 nan 0.000 0.423 113 T N 4.757 119.326 114.554 0.025 0.000 2.779 113 T HA 0.553 4.902 4.350 -0.001 0.000 0.280 113 T C -0.645 174.035 174.700 -0.033 0.000 0.987 113 T CA -0.379 61.731 62.100 0.018 0.000 0.966 113 T CB 1.366 70.230 68.868 -0.007 0.000 0.933 113 T HN 0.351 nan 8.240 nan 0.000 0.442 114 V N 4.063 124.009 119.914 0.053 0.000 2.370 114 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 114 V C -0.607 175.611 176.094 0.207 0.000 1.029 114 V CA -1.029 61.309 62.300 0.064 0.000 0.870 114 V CB 0.949 32.810 31.823 0.064 0.000 0.984 114 V HN 0.751 nan 8.190 nan 0.000 0.451 115 W N 5.979 127.275 121.300 -0.008 0.000 2.449 115 W HA 0.495 5.154 4.660 -0.001 0.000 0.331 115 W C -2.104 174.388 176.519 -0.045 0.000 1.119 115 W CA -2.762 54.569 57.345 -0.024 0.000 1.240 115 W CB 0.884 30.332 29.460 -0.018 0.000 1.251 115 W HN 0.297 nan 8.180 nan 0.000 0.576 116 P HA -0.050 nan 4.420 nan 0.000 0.271 116 P C -0.251 177.040 177.300 -0.016 0.000 1.218 116 P CA 0.002 63.090 63.100 -0.019 0.000 0.780 116 P CB 1.070 32.682 31.700 -0.146 0.000 0.901 117 D N 2.777 123.162 120.400 -0.025 0.000 2.393 117 D HA 0.223 4.862 4.640 -0.001 0.000 0.232 117 D C -0.255 175.995 176.300 -0.083 0.000 1.192 117 D CA -0.239 53.746 54.000 -0.024 0.000 0.882 117 D CB -0.428 40.368 40.800 -0.006 0.000 1.038 117 D HN 0.222 nan 8.370 nan 0.000 0.499 118 I N 4.532 125.039 120.570 -0.105 0.000 2.291 118 I HA 0.059 4.228 4.170 -0.001 0.000 0.290 118 I C 1.495 177.561 176.117 -0.086 0.000 1.050 118 I CA -0.452 60.758 61.300 -0.150 0.000 1.245 118 I CB 1.499 39.371 38.000 -0.213 0.000 1.405 118 I HN 0.187 nan 8.210 nan 0.000 0.478 119 Q N 3.430 123.190 119.800 -0.066 0.000 2.204 119 Q HA 0.135 4.475 4.340 -0.001 0.000 0.198 119 Q C 0.128 176.120 176.000 -0.015 0.000 0.946 119 Q CA 1.059 56.846 55.803 -0.027 0.000 0.859 119 Q CB 0.238 28.970 28.738 -0.010 0.000 0.946 119 Q HN 0.563 nan 8.270 nan 0.000 0.474 120 N N 1.769 120.463 118.700 -0.010 0.000 2.918 120 N HA 0.222 4.961 4.740 -0.001 0.000 0.270 120 N C -2.501 173.016 175.510 0.011 0.000 1.536 120 N CA -0.874 52.185 53.050 0.016 0.000 0.877 120 N CB 1.436 39.955 38.487 0.054 0.000 1.190 120 N HN 0.100 nan 8.380 nan 0.000 0.492 121 P HA 0.139 nan 4.420 nan 0.000 0.271 121 P C -0.505 176.803 177.300 0.013 0.000 1.220 121 P CA 0.136 63.220 63.100 -0.026 0.000 0.768 121 P CB 1.186 32.868 31.700 -0.030 0.000 0.848 122 D N 3.704 124.120 120.400 0.026 0.000 2.613 122 D HA 0.224 4.864 4.640 -0.001 0.000 0.312 122 D C -2.400 173.940 176.300 0.067 0.000 1.202 122 D CA -2.278 51.754 54.000 0.052 0.000 0.825 122 D CB 0.306 41.148 40.800 0.071 0.000 1.113 122 D HN 0.151 nan 8.370 nan 0.000 0.502 123 P HA 0.369 nan 4.420 nan 0.000 0.267 123 P C -0.908 176.430 177.300 0.065 0.000 1.205 123 P CA -0.195 62.958 63.100 0.088 0.000 0.765 123 P CB 1.362 33.162 31.700 0.167 0.000 0.828 124 A N 2.975 125.785 122.820 -0.018 0.000 2.574 124 A HA 0.548 4.867 4.320 -0.001 0.000 0.297 124 A C -1.334 175.944 177.584 -0.510 0.000 1.062 124 A CA -0.583 51.247 52.037 -0.345 0.000 0.686 124 A CB 1.473 20.222 19.000 -0.418 0.000 1.285 124 A HN 0.247 nan 8.150 nan 0.000 0.403 125 V N 2.604 122.043 119.914 -0.790 0.000 2.357 125 V HA 0.503 4.623 4.120 -0.001 0.000 0.284 125 V C -1.264 174.559 176.094 -0.451 0.000 1.018 125 V CA -0.273 61.737 62.300 -0.484 0.000 0.841 125 V CB 0.439 32.013 31.823 -0.415 0.000 0.991 125 V HN 0.729 nan 8.190 nan 0.000 0.437 126 Y N 2.477 122.810 120.300 0.055 0.000 2.509 126 Y HA 0.626 5.176 4.550 -0.001 0.000 0.341 126 Y C 0.229 176.189 175.900 0.100 0.000 1.038 126 Y CA -1.139 56.990 58.100 0.048 0.000 1.089 126 Y CB 1.762 40.262 38.460 0.066 0.000 1.241 126 Y HN 0.649 nan 8.280 nan 0.000 0.468 127 Q N 2.548 122.495 119.800 0.246 0.000 2.314 127 Q HA 0.447 4.787 4.340 -0.001 0.000 0.259 127 Q C -1.908 174.188 176.000 0.160 0.000 0.951 127 Q CA -0.368 55.541 55.803 0.177 0.000 0.909 127 Q CB 0.698 29.502 28.738 0.110 0.000 1.236 127 Q HN 0.645 nan 8.270 nan 0.000 0.444 128 L N 5.621 126.940 121.223 0.159 0.000 2.278 128 L HA 0.360 4.699 4.340 -0.001 0.000 0.287 128 L C 0.447 177.372 176.870 0.092 0.000 1.072 128 L CA -0.433 54.476 54.840 0.115 0.000 0.819 128 L CB 0.448 42.576 42.059 0.116 0.000 1.176 128 L HN 0.875 nan 8.230 nan 0.000 0.435 129 R N 1.471 122.010 120.500 0.065 0.000 2.500 129 R HA -0.049 4.291 4.340 -0.001 0.000 0.281 129 R C -0.696 175.637 176.300 0.055 0.000 0.953 129 R CA -0.484 55.649 56.100 0.055 0.000 1.108 129 R CB -0.039 30.283 30.300 0.037 0.000 0.901 129 R HN 0.409 nan 8.270 nan 0.000 0.410 130 D N 2.536 122.972 120.400 0.060 0.000 2.520 130 D HA -0.078 4.561 4.640 -0.001 0.000 0.243 130 D C 1.068 177.393 176.300 0.041 0.000 1.160 130 D CA 0.353 54.389 54.000 0.060 0.000 0.877 130 D CB 1.398 42.235 40.800 0.063 0.000 1.150 130 D HN 0.666 nan 8.370 nan 0.000 0.494 131 S N 2.763 118.483 115.700 0.033 0.000 2.387 131 S HA -0.251 4.218 4.470 -0.001 0.000 0.230 131 S C 1.158 175.768 174.600 0.016 0.000 1.035 131 S CA 1.400 59.610 58.200 0.017 0.000 1.014 131 S CB 0.018 63.220 63.200 0.003 0.000 0.836 131 S HN 0.465 nan 8.310 nan 0.000 0.466 132 K N -0.360 120.054 120.400 0.023 0.000 3.557 132 K HA -0.175 4.145 4.320 -0.001 0.000 0.292 132 K C 1.436 178.044 176.600 0.014 0.000 1.167 132 K CA 1.335 57.634 56.287 0.021 0.000 1.048 132 K CB -2.287 30.225 32.500 0.021 0.000 1.368 132 K HN 0.465 nan 8.250 nan 0.000 0.425 133 S N -0.140 115.565 115.700 0.008 0.000 2.461 133 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 133 S C 0.591 175.192 174.600 0.001 0.000 1.005 133 S CA 0.879 59.081 58.200 0.002 0.000 0.942 133 S CB 0.173 63.371 63.200 -0.003 0.000 0.776 133 S HN 0.412 nan 8.310 nan 0.000 0.514 134 S N 0.720 116.422 115.700 0.004 0.000 2.526 134 S HA 0.334 4.804 4.470 -0.001 0.000 0.293 134 S C -0.040 174.573 174.600 0.022 0.000 1.092 134 S CA -0.640 57.562 58.200 0.003 0.000 0.980 134 S CB 1.460 64.650 63.200 -0.016 0.000 1.048 134 S HN 0.438 nan 8.310 nan 0.000 0.483 135 D N 2.652 123.069 120.400 0.030 0.000 2.324 135 D HA 0.065 4.704 4.640 -0.001 0.000 0.235 135 D C 0.169 176.512 176.300 0.072 0.000 1.095 135 D CA 0.123 54.151 54.000 0.047 0.000 0.871 135 D CB 0.032 40.858 40.800 0.045 0.000 0.906 135 D HN 0.262 nan 8.370 nan 0.000 0.522 136 K N -0.113 120.330 120.400 0.072 0.000 2.110 136 K HA 0.347 4.666 4.320 -0.001 0.000 0.263 136 K C -0.824 175.859 176.600 0.139 0.000 0.975 136 K CA -0.630 55.725 56.287 0.113 0.000 0.895 136 K CB 1.639 34.178 32.500 0.066 0.000 1.060 136 K HN -0.066 nan 8.250 nan 0.000 0.448 137 S N 2.128 117.959 115.700 0.219 0.000 2.454 137 S HA 0.529 4.998 4.470 -0.001 0.000 0.306 137 S C -1.252 173.583 174.600 0.391 0.000 1.100 137 S CA -0.706 57.663 58.200 0.281 0.000 1.087 137 S CB 1.048 64.456 63.200 0.347 0.000 1.019 137 S HN 0.275 nan 8.310 nan 0.000 0.480 138 V N 4.598 124.707 119.914 0.324 0.000 2.487 138 V HA 0.491 4.611 4.120 -0.001 0.000 0.298 138 V C -0.439 175.868 176.094 0.355 0.000 1.028 138 V CA -0.696 61.823 62.300 0.365 0.000 0.860 138 V CB 1.166 33.124 31.823 0.225 0.000 0.991 138 V HN 1.072 nan 8.190 nan 0.000 0.427 139 c N 5.673 124.536 118.600 0.439 0.000 2.411 139 c HA 0.766 5.335 4.570 -0.001 0.000 0.330 139 c C -0.227 174.172 174.090 0.516 0.000 1.224 139 c CA -0.764 55.801 56.329 0.394 0.000 1.770 139 c CB 1.081 43.767 42.510 0.293 0.000 2.297 139 c HN 0.753 nan 8.230 nan 0.000 0.507 140 L N 3.403 124.910 121.223 0.472 0.000 2.349 140 L HA 0.634 4.973 4.340 -0.001 0.000 0.278 140 L C -1.065 176.027 176.870 0.370 0.000 0.996 140 L CA -0.208 54.901 54.840 0.448 0.000 0.825 140 L CB 0.732 43.006 42.059 0.359 0.000 1.243 140 L HN 0.627 nan 8.230 nan 0.000 0.412 141 F N 4.693 124.646 119.950 0.005 0.000 2.391 141 F HA 0.687 5.213 4.527 -0.001 0.000 0.359 141 F C -0.051 175.806 175.800 0.095 0.000 1.122 141 F CA -0.172 57.644 58.000 -0.307 0.000 1.120 141 F CB 0.921 39.234 39.000 -1.144 0.000 1.142 141 F HN 0.601 nan 8.300 nan 0.000 0.483 142 T N 3.810 118.374 114.554 0.016 0.000 2.883 142 T HA 0.396 4.745 4.350 -0.001 0.000 0.296 142 T C -0.811 173.784 174.700 -0.175 0.000 1.117 142 T CA -0.365 61.688 62.100 -0.078 0.000 1.006 142 T CB 1.007 69.937 68.868 0.103 0.000 1.191 142 T HN 0.562 nan 8.240 nan 0.000 0.508 143 D N 0.331 120.531 120.400 -0.334 0.000 3.041 143 D HA -0.134 4.505 4.640 -0.001 0.000 0.220 143 D C -0.161 175.983 176.300 -0.260 0.000 1.157 143 D CA 1.278 55.138 54.000 -0.234 0.000 0.876 143 D CB -2.072 38.742 40.800 0.023 0.000 1.107 143 D HN 0.492 nan 8.370 nan 0.000 0.422 144 F N 0.472 120.190 119.950 -0.387 0.000 2.380 144 F HA 0.511 5.038 4.527 -0.001 0.000 0.321 144 F C 0.903 176.522 175.800 -0.302 0.000 1.103 144 F CA -1.420 56.364 58.000 -0.361 0.000 1.067 144 F CB 0.551 39.208 39.000 -0.572 0.000 1.265 144 F HN -0.223 nan 8.300 nan 0.000 0.517 145 D N -0.110 120.275 120.400 -0.024 0.000 2.339 145 D HA 0.065 4.704 4.640 -0.001 0.000 0.245 145 D C 0.600 176.795 176.300 -0.175 0.000 1.115 145 D CA -0.533 53.382 54.000 -0.141 0.000 0.917 145 D CB 1.326 42.076 40.800 -0.083 0.000 1.192 145 D HN 0.583 nan 8.370 nan 0.000 0.428 146 S N 0.420 115.842 115.700 -0.464 0.000 2.500 146 S HA -0.157 4.312 4.470 -0.001 0.000 0.239 146 S C 1.642 175.804 174.600 -0.731 0.000 0.989 146 S CA 0.704 58.388 58.200 -0.861 0.000 0.951 146 S CB -0.236 61.876 63.200 -1.812 0.000 0.759 146 S HN 0.507 nan 8.310 nan 0.000 0.523 147 Q N 0.701 120.299 119.800 -0.336 0.000 2.167 147 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 147 Q C 0.358 176.362 176.000 0.006 0.000 0.970 147 Q CA 0.653 56.422 55.803 -0.056 0.000 0.855 147 Q CB -0.402 28.354 28.738 0.029 0.000 0.911 147 Q HN 0.329 nan 8.270 nan 0.000 0.438 148 T N 2.452 117.009 114.554 0.005 0.000 2.853 148 T HA 0.085 4.435 4.350 -0.001 0.000 0.298 148 T C -0.283 174.402 174.700 -0.024 0.000 0.978 148 T CA 0.061 62.151 62.100 -0.016 0.000 1.152 148 T CB 0.101 68.899 68.868 -0.117 0.000 0.914 148 T HN 0.181 nan 8.240 nan 0.000 0.539 149 N N 1.682 120.380 118.700 -0.004 0.000 2.419 149 N HA 0.448 5.187 4.740 -0.001 0.000 0.277 149 N C -0.860 174.653 175.510 0.005 0.000 1.006 149 N CA -0.723 52.345 53.050 0.029 0.000 0.923 149 N CB 1.423 39.948 38.487 0.063 0.000 1.140 149 N HN 0.280 nan 8.380 nan 0.000 0.488 150 V N 1.958 121.891 119.914 0.033 0.000 2.406 150 V HA 0.261 4.380 4.120 -0.001 0.000 0.272 150 V C 0.152 176.307 176.094 0.102 0.000 1.043 150 V CA -0.422 61.924 62.300 0.076 0.000 0.915 150 V CB 1.006 32.912 31.823 0.138 0.000 0.988 150 V HN 0.670 nan 8.190 nan 0.000 0.466 151 S N 3.873 119.631 115.700 0.097 0.000 2.646 151 S HA 0.398 4.868 4.470 -0.001 0.000 0.276 151 S C -0.044 174.598 174.600 0.070 0.000 1.222 151 S CA -0.707 57.536 58.200 0.071 0.000 1.014 151 S CB 1.091 64.317 63.200 0.043 0.000 0.991 151 S HN 0.768 nan 8.310 nan 0.000 0.533 152 Q N 0.884 120.705 119.800 0.035 0.000 2.524 152 Q HA 0.156 4.495 4.340 -0.001 0.000 0.246 152 Q C 0.324 176.299 176.000 -0.041 0.000 1.063 152 Q CA 0.075 55.875 55.803 -0.005 0.000 0.945 152 Q CB 0.410 29.139 28.738 -0.015 0.000 1.292 152 Q HN 0.595 nan 8.270 nan 0.000 0.518 153 S N 0.067 115.706 115.700 -0.101 0.000 2.603 153 S HA 0.075 4.545 4.470 -0.001 0.000 0.268 153 S C 0.490 175.021 174.600 -0.115 0.000 1.317 153 S CA -0.435 57.687 58.200 -0.130 0.000 1.012 153 S CB 0.512 63.584 63.200 -0.215 0.000 0.926 153 S HN 0.402 nan 8.310 nan 0.000 0.539 154 K N 1.934 122.275 120.400 -0.099 0.000 2.469 154 K HA 0.215 4.535 4.320 -0.001 0.000 0.201 154 K C -0.531 176.006 176.600 -0.105 0.000 1.028 154 K CA 0.157 56.393 56.287 -0.085 0.000 1.170 154 K CB -0.279 32.184 32.500 -0.062 0.000 0.874 154 K HN 0.505 nan 8.250 nan 0.000 0.507 155 D N -0.266 120.044 120.400 -0.151 0.000 2.757 155 D HA 0.079 4.719 4.640 -0.001 0.000 0.249 155 D C 0.541 176.678 176.300 -0.271 0.000 1.168 155 D CA -0.180 53.713 54.000 -0.178 0.000 0.870 155 D CB 1.616 42.315 40.800 -0.167 0.000 1.411 155 D HN -0.067 nan 8.370 nan 0.000 0.525 156 S N 1.863 117.419 115.700 -0.241 0.000 2.555 156 S HA -0.035 4.434 4.470 -0.001 0.000 0.230 156 S C 0.684 175.005 174.600 -0.464 0.000 0.978 156 S CA 0.268 58.287 58.200 -0.301 0.000 0.934 156 S CB 0.299 63.399 63.200 -0.168 0.000 0.766 156 S HN 0.392 nan 8.310 nan 0.000 0.533 157 D N 1.092 121.236 120.400 -0.428 0.000 2.368 157 D HA 0.276 4.915 4.640 -0.001 0.000 0.218 157 D C -0.587 175.336 176.300 -0.629 0.000 1.112 157 D CA 0.153 53.887 54.000 -0.443 0.000 0.834 157 D CB 1.022 41.698 40.800 -0.207 0.000 0.953 157 D HN 0.224 nan 8.370 nan 0.000 0.505 158 V N 1.630 121.073 119.914 -0.784 0.000 2.444 158 V HA 0.271 4.390 4.120 -0.001 0.000 0.294 158 V C -0.867 174.639 176.094 -0.981 0.000 1.022 158 V CA -0.790 61.029 62.300 -0.801 0.000 0.850 158 V CB 1.181 32.701 31.823 -0.506 0.000 0.992 158 V HN -0.038 nan 8.190 nan 0.000 0.426 159 Y N 5.155 124.930 120.300 -0.874 0.000 2.328 159 Y HA 0.684 5.234 4.550 -0.001 0.000 0.337 159 Y C 0.223 175.616 175.900 -0.844 0.000 1.008 159 Y CA -0.656 56.847 58.100 -0.996 0.000 1.129 159 Y CB 1.450 38.928 38.460 -1.637 0.000 1.185 159 Y HN 0.428 nan 8.280 nan 0.000 0.476 160 I N 3.374 123.761 120.570 -0.305 0.000 2.466 160 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 160 I C -0.158 176.003 176.117 0.073 0.000 1.026 160 I CA -0.868 60.389 61.300 -0.071 0.000 1.078 160 I CB 2.216 40.201 38.000 -0.026 0.000 1.249 160 I HN 0.596 nan 8.210 nan 0.000 0.429 161 T N 0.170 114.856 114.554 0.221 0.000 2.902 161 T HA 0.337 4.686 4.350 -0.001 0.000 0.280 161 T C -0.285 174.558 174.700 0.240 0.000 0.992 161 T CA -0.682 61.565 62.100 0.245 0.000 1.015 161 T CB 2.094 71.155 68.868 0.322 0.000 1.044 161 T HN 0.447 nan 8.240 nan 0.000 0.520 162 D N 0.238 120.757 120.400 0.198 0.000 2.377 162 D HA 0.200 4.839 4.640 -0.001 0.000 0.245 162 D C 0.196 176.621 176.300 0.209 0.000 1.196 162 D CA -0.590 53.523 54.000 0.188 0.000 0.962 162 D CB 0.755 41.645 40.800 0.151 0.000 1.127 162 D HN 0.760 nan 8.370 nan 0.000 0.471 163 K N -0.013 120.518 120.400 0.218 0.000 2.436 163 K HA 0.219 4.539 4.320 -0.001 0.000 0.275 163 K C -0.890 175.787 176.600 0.128 0.000 0.999 163 K CA -0.429 56.000 56.287 0.238 0.000 0.980 163 K CB 0.504 33.205 32.500 0.334 0.000 0.919 163 K HN 0.201 nan 8.250 nan 0.000 0.484 164 C N 3.608 122.947 119.300 0.066 0.000 2.482 164 C HA 0.396 4.855 4.460 -0.001 0.000 0.317 164 C C -0.744 174.216 174.990 -0.049 0.000 1.197 164 C CA -0.641 58.396 59.018 0.033 0.000 1.432 164 C CB 1.241 29.018 27.740 0.061 0.000 2.062 164 C HN 0.707 nan 8.230 nan 0.000 0.471 165 V N 6.549 126.436 119.914 -0.045 0.000 2.432 165 V HA 0.432 4.552 4.120 -0.001 0.000 0.275 165 V C 0.034 176.092 176.094 -0.061 0.000 1.043 165 V CA -0.296 61.948 62.300 -0.093 0.000 0.925 165 V CB 1.294 33.070 31.823 -0.079 0.000 0.985 165 V HN 0.767 nan 8.190 nan 0.000 0.466 166 L N 3.901 125.072 121.223 -0.086 0.000 2.346 166 L HA 0.757 5.096 4.340 -0.001 0.000 0.276 166 L C -1.099 175.738 176.870 -0.055 0.000 1.006 166 L CA -0.376 54.437 54.840 -0.044 0.000 0.817 166 L CB 2.060 44.105 42.059 -0.023 0.000 1.272 166 L HN 0.656 nan 8.230 nan 0.000 0.421 167 D N 5.506 125.896 120.400 -0.018 0.000 2.462 167 D HA 0.306 4.945 4.640 -0.001 0.000 0.245 167 D C -0.698 175.620 176.300 0.031 0.000 1.122 167 D CA -0.200 53.792 54.000 -0.013 0.000 0.864 167 D CB 1.235 42.026 40.800 -0.015 0.000 1.098 167 D HN 0.534 nan 8.370 nan 0.000 0.541 168 M N 3.783 123.432 119.600 0.081 0.000 2.775 168 M HA 0.208 4.687 4.480 -0.001 0.000 0.313 168 M C 0.739 177.087 176.300 0.079 0.000 1.429 168 M CA -0.118 55.243 55.300 0.102 0.000 1.494 168 M CB 0.315 33.021 32.600 0.176 0.000 1.274 168 M HN 0.072 nan 8.290 nan 0.000 0.491 169 R N 0.688 121.215 120.500 0.044 0.000 4.160 169 R HA -0.002 4.338 4.340 -0.001 0.000 0.216 169 R C 0.852 177.169 176.300 0.028 0.000 2.009 169 R CA 0.178 56.297 56.100 0.031 0.000 1.664 169 R CB -0.674 29.637 30.300 0.019 0.000 1.216 169 R HN 0.710 nan 8.270 nan 0.000 0.648 170 S N -1.886 113.836 115.700 0.036 0.000 3.916 170 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 170 S C 1.435 176.051 174.600 0.026 0.000 1.161 170 S CA -0.478 57.736 58.200 0.023 0.000 0.938 170 S CB -0.169 63.039 63.200 0.014 0.000 1.170 170 S HN 0.159 nan 8.310 nan 0.000 0.508 171 M N 2.124 121.745 119.600 0.034 0.000 2.632 171 M HA 0.126 4.606 4.480 -0.001 0.000 0.256 171 M C -0.072 176.283 176.300 0.091 0.000 1.080 171 M CA 1.017 56.340 55.300 0.038 0.000 1.084 171 M CB -0.546 32.055 32.600 0.001 0.000 1.439 171 M HN 0.415 nan 8.290 nan 0.000 0.509 172 D N 0.408 120.862 120.400 0.089 0.000 2.737 172 D HA -0.242 4.397 4.640 -0.001 0.000 0.238 172 D C -1.222 175.160 176.300 0.137 0.000 1.157 172 D CA 0.637 54.685 54.000 0.081 0.000 0.694 172 D CB -0.811 40.018 40.800 0.048 0.000 1.021 172 D HN 0.323 nan 8.370 nan 0.000 0.420 173 F N 0.743 120.676 119.950 -0.028 0.000 2.556 173 F HA 0.579 5.105 4.527 -0.001 0.000 0.314 173 F C -0.663 175.110 175.800 -0.046 0.000 1.106 173 F CA -0.704 57.274 58.000 -0.038 0.000 0.911 173 F CB 1.289 40.266 39.000 -0.038 0.000 1.190 173 F HN -0.161 nan 8.300 nan 0.000 0.448 174 K N 3.548 123.501 120.400 -0.746 0.000 2.375 174 K HA 0.741 5.060 4.320 -0.001 0.000 0.249 174 K C -1.433 174.621 176.600 -0.910 0.000 0.942 174 K CA -1.020 54.915 56.287 -0.587 0.000 0.806 174 K CB 2.281 34.586 32.500 -0.326 0.000 1.227 174 K HN 0.681 nan 8.250 nan 0.000 0.430 175 S N 0.997 116.361 115.700 -0.561 0.000 2.537 175 S HA 0.423 4.892 4.470 -0.001 0.000 0.270 175 S C -1.055 173.292 174.600 -0.422 0.000 1.142 175 S CA -1.146 56.753 58.200 -0.502 0.000 0.870 175 S CB 1.242 64.282 63.200 -0.266 0.000 1.112 175 S HN 0.476 nan 8.310 nan 0.000 0.466 176 N N 1.540 119.863 118.700 -0.629 0.000 2.509 176 N HA 0.714 5.453 4.740 -0.001 0.000 0.287 176 N C -0.521 174.537 175.510 -0.752 0.000 1.121 176 N CA -0.206 52.371 53.050 -0.789 0.000 0.977 176 N CB 1.779 39.408 38.487 -1.430 0.000 1.167 176 N HN 0.943 nan 8.380 nan 0.000 0.476 177 S N -0.850 114.631 115.700 -0.366 0.000 2.550 177 S HA 0.852 5.321 4.470 -0.001 0.000 0.270 177 S C -1.370 173.340 174.600 0.185 0.000 1.145 177 S CA -0.966 57.198 58.200 -0.059 0.000 0.852 177 S CB 1.835 65.043 63.200 0.013 0.000 1.119 177 S HN 0.647 nan 8.310 nan 0.000 0.465 178 A N 1.173 124.180 122.820 0.311 0.000 2.435 178 A HA 0.853 5.172 4.320 -0.001 0.000 0.304 178 A C -1.116 176.759 177.584 0.485 0.000 1.064 178 A CA -0.839 51.425 52.037 0.379 0.000 0.727 178 A CB 1.729 20.971 19.000 0.404 0.000 1.284 178 A HN 1.161 nan 8.150 nan 0.000 0.415 179 V N 0.813 121.035 119.914 0.513 0.000 2.555 179 V HA 0.776 4.895 4.120 -0.001 0.000 0.302 179 V C 0.302 176.751 176.094 0.591 0.000 1.038 179 V CA -0.182 62.460 62.300 0.571 0.000 0.887 179 V CB 1.557 33.659 31.823 0.465 0.000 0.991 179 V HN 1.366 nan 8.190 nan 0.000 0.434 180 A N 4.646 127.786 122.820 0.534 0.000 2.355 180 A HA 0.956 5.275 4.320 -0.001 0.000 0.317 180 A C -1.254 176.598 177.584 0.447 0.000 1.094 180 A CA -0.573 51.617 52.037 0.255 0.000 0.764 180 A CB 1.165 20.065 19.000 -0.167 0.000 1.230 180 A HN 1.239 nan 8.150 nan 0.000 0.448 181 W N 1.110 122.369 121.300 -0.068 0.000 3.118 181 W HA 0.812 5.472 4.660 -0.000 0.000 0.328 181 W C -0.735 175.444 176.519 -0.567 0.000 1.239 181 W CA -0.570 56.640 57.345 -0.226 0.000 1.176 181 W CB 1.162 30.618 29.460 -0.007 0.000 1.433 181 W HN 1.005 nan 8.180 nan 0.000 0.562 182 S N 0.471 115.868 115.700 -0.505 0.000 2.552 182 S HA 0.254 4.724 4.470 -0.001 0.000 0.272 182 S C -0.201 174.355 174.600 -0.073 0.000 1.150 182 S CA -0.369 57.549 58.200 -0.469 0.000 0.849 182 S CB 0.928 63.537 63.200 -0.985 0.000 1.113 182 S HN 0.776 nan 8.310 nan 0.000 0.458 183 N N 1.965 120.676 118.700 0.019 0.000 2.254 183 N HA 0.058 4.797 4.740 -0.001 0.000 0.190 183 N C 0.070 175.618 175.510 0.064 0.000 1.107 183 N CA -0.313 52.783 53.050 0.077 0.000 0.869 183 N CB -0.158 38.383 38.487 0.091 0.000 0.983 183 N HN 0.704 nan 8.380 nan 0.000 0.487 184 K N 0.047 120.469 120.400 0.037 0.000 2.219 184 K HA 0.221 4.540 4.320 -0.001 0.000 0.258 184 K C 0.862 177.516 176.600 0.091 0.000 1.008 184 K CA -0.475 55.840 56.287 0.048 0.000 0.928 184 K CB 1.306 33.816 32.500 0.017 0.000 0.983 184 K HN -0.206 nan 8.250 nan 0.000 0.484 185 S N 0.401 116.141 115.700 0.067 0.000 2.419 185 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 185 S C 1.372 176.015 174.600 0.071 0.000 1.016 185 S CA 1.428 59.667 58.200 0.065 0.000 0.974 185 S CB -0.423 62.801 63.200 0.040 0.000 0.786 185 S HN 0.764 nan 8.310 nan 0.000 0.492 186 D N 0.385 120.829 120.400 0.072 0.000 2.149 186 D HA -0.092 4.548 4.640 -0.001 0.000 0.198 186 D C 0.307 176.668 176.300 0.102 0.000 0.990 186 D CA 0.549 54.588 54.000 0.066 0.000 0.839 186 D CB -0.286 40.546 40.800 0.054 0.000 0.948 186 D HN 0.495 nan 8.370 nan 0.000 0.460 187 F N 0.451 120.385 119.950 -0.026 0.000 2.533 187 F HA 0.320 4.847 4.527 -0.001 0.000 0.378 187 F C 0.119 175.911 175.800 -0.012 0.000 1.070 187 F CA -0.383 57.599 58.000 -0.030 0.000 1.172 187 F CB 0.335 39.324 39.000 -0.019 0.000 1.085 187 F HN -0.107 nan 8.300 nan 0.000 0.552 188 A N 4.861 127.368 122.820 -0.521 0.000 2.454 188 A HA 0.403 4.723 4.320 -0.001 0.000 0.302 188 A C 0.260 177.462 177.584 -0.636 0.000 1.079 188 A CA -0.748 51.011 52.037 -0.463 0.000 0.731 188 A CB 0.753 19.621 19.000 -0.220 0.000 1.299 188 A HN 0.935 nan 8.150 nan 0.000 0.413 189 c N 0.740 119.100 118.600 -0.400 0.000 2.432 189 c HA 0.080 4.650 4.570 -0.001 0.000 0.282 189 c C 2.929 176.994 174.090 -0.041 0.000 1.388 189 c CA 1.231 57.425 56.329 -0.223 0.000 1.777 189 c CB -1.564 40.932 42.510 -0.024 0.000 1.882 189 c HN 0.924 nan 8.230 nan 0.000 0.520 190 A N 2.382 125.143 122.820 -0.098 0.000 1.972 190 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 190 A C 2.026 179.488 177.584 -0.203 0.000 1.169 190 A CA 1.991 53.925 52.037 -0.171 0.000 0.635 190 A CB -0.650 18.218 19.000 -0.219 0.000 0.810 190 A HN 0.885 nan 8.150 nan 0.000 0.446 191 N N -0.978 117.604 118.700 -0.196 0.000 2.414 191 N HA 0.160 4.899 4.740 -0.001 0.000 0.177 191 N C 1.851 177.271 175.510 -0.150 0.000 1.062 191 N CA 0.862 53.814 53.050 -0.164 0.000 0.890 191 N CB -0.219 38.184 38.487 -0.141 0.000 1.070 191 N HN 0.269 nan 8.380 nan 0.000 0.454 192 A N 1.908 124.574 122.820 -0.257 0.000 1.894 192 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 192 A C 1.201 178.549 177.584 -0.394 0.000 1.237 192 A CA 1.576 53.423 52.037 -0.317 0.000 0.660 192 A CB -1.214 17.468 19.000 -0.530 0.000 0.835 192 A HN 0.384 nan 8.150 nan 0.000 0.461 193 F N -0.326 119.596 119.950 -0.046 0.000 2.660 193 F HA 0.180 4.706 4.527 -0.001 0.000 0.297 193 F C 1.525 177.252 175.800 -0.121 0.000 1.132 193 F CA -0.224 57.708 58.000 -0.113 0.000 1.372 193 F CB -0.261 38.563 39.000 -0.293 0.000 1.003 193 F HN 0.118 nan 8.300 nan 0.000 0.524 194 N N 0.718 119.420 118.700 0.003 0.000 2.205 194 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 194 N C 1.670 177.167 175.510 -0.021 0.000 1.015 194 N CA 1.024 54.058 53.050 -0.027 0.000 0.862 194 N CB -0.316 38.136 38.487 -0.058 0.000 0.986 194 N HN 0.182 nan 8.380 nan 0.000 0.429 195 N N -0.335 118.357 118.700 -0.014 0.000 2.515 195 N HA 0.048 4.787 4.740 -0.001 0.000 0.185 195 N C -0.713 174.801 175.510 0.006 0.000 1.109 195 N CA 0.170 53.214 53.050 -0.010 0.000 0.903 195 N CB 0.174 38.651 38.487 -0.017 0.000 0.969 195 N HN -0.035 nan 8.380 nan 0.000 0.450 196 S N -0.021 115.688 115.700 0.014 0.000 2.578 196 S HA 0.385 4.854 4.470 -0.001 0.000 0.283 196 S C -0.124 174.461 174.600 -0.027 0.000 1.195 196 S CA -0.614 57.587 58.200 0.001 0.000 1.050 196 S CB 1.257 64.453 63.200 -0.008 0.000 1.012 196 S HN 0.066 nan 8.310 nan 0.000 0.511 197 I N 4.502 125.062 120.570 -0.017 0.000 2.311 197 I HA 0.145 4.314 4.170 -0.001 0.000 0.297 197 I C 0.235 176.337 176.117 -0.025 0.000 1.131 197 I CA 0.109 61.401 61.300 -0.013 0.000 1.289 197 I CB -0.188 37.816 38.000 0.006 0.000 1.446 197 I HN 0.454 nan 8.210 nan 0.000 0.524 198 I N 6.060 126.603 120.570 -0.046 0.000 2.577 198 I HA 0.662 4.832 4.170 -0.001 0.000 0.305 198 I C -2.573 173.569 176.117 0.041 0.000 0.986 198 I CA -2.518 58.761 61.300 -0.034 0.000 1.189 198 I CB 0.799 38.642 38.000 -0.262 0.000 1.355 198 I HN 0.189 nan 8.210 nan 0.000 0.476 199 P HA 0.182 nan 4.420 nan 0.000 0.268 199 P C 0.502 177.854 177.300 0.087 0.000 1.205 199 P CA -0.037 63.114 63.100 0.085 0.000 0.771 199 P CB 0.583 32.344 31.700 0.101 0.000 0.858 200 E N 1.565 121.808 120.200 0.072 0.000 2.171 200 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 200 E C 0.951 177.610 176.600 0.099 0.000 0.997 200 E CA 1.313 57.760 56.400 0.077 0.000 0.810 200 E CB -0.097 29.636 29.700 0.055 0.000 0.738 200 E HN 0.638 nan 8.360 nan 0.000 0.467 201 D N 0.514 120.969 120.400 0.092 0.000 2.352 201 D HA -0.056 4.583 4.640 -0.001 0.000 0.232 201 D C -0.001 176.372 176.300 0.122 0.000 1.055 201 D CA 0.202 54.261 54.000 0.099 0.000 0.891 201 D CB -0.381 40.462 40.800 0.071 0.000 0.897 201 D HN -0.187 nan 8.370 nan 0.000 0.529 202 T N 1.798 116.427 114.554 0.126 0.000 2.871 202 T HA -0.015 4.335 4.350 -0.001 0.000 0.296 202 T C -0.159 174.567 174.700 0.042 0.000 0.998 202 T CA -0.341 61.794 62.100 0.058 0.000 1.162 202 T CB 0.039 68.891 68.868 -0.027 0.000 0.947 202 T HN 0.072 nan 8.240 nan 0.000 0.536 203 F N 4.689 124.523 119.950 -0.195 0.000 2.472 203 F HA 0.423 4.950 4.527 -0.001 0.000 0.364 203 F C -0.820 174.745 175.800 -0.392 0.000 1.090 203 F CA -1.875 56.024 58.000 -0.167 0.000 1.188 203 F CB -0.199 38.738 39.000 -0.106 0.000 1.105 203 F HN 0.446 nan 8.300 nan 0.000 0.536 204 F N 7.925 127.611 119.950 -0.440 0.000 2.359 204 F HA 0.366 4.892 4.527 -0.001 0.000 0.370 204 F C -1.604 173.776 175.800 -0.700 0.000 1.077 204 F CA -1.768 55.925 58.000 -0.512 0.000 1.136 204 F CB -0.050 38.812 39.000 -0.229 0.000 1.387 204 F HN 0.428 nan 8.300 nan 0.000 0.468 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 62.768 63.100 -0.553 0.000 0.800 205 P CB 0.000 31.510 31.700 -0.316 0.000 0.726