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 1rv5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 0.000 174.530 174.600 -0.117 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 L N 1.752 122.787 121.223 -0.314 0.000 2.046 3 L HA -0.182 nan 4.340 nan 0.000 0.208 3 L C 1.303 178.039 176.870 -0.223 0.000 1.077 3 L CA 2.918 57.430 54.840 -0.547 0.000 0.747 3 L CB -0.151 41.674 42.059 -0.389 0.000 0.896 3 L HN 0.473 8.613 8.230 -0.150 0.000 0.432 4 R N -1.508 118.896 120.500 -0.160 0.000 2.080 4 R HA -0.377 nan 4.340 nan 0.000 0.236 4 R C 2.228 178.363 176.300 -0.274 0.000 1.137 4 R CA 3.837 59.708 56.100 -0.381 0.000 0.943 4 R CB -0.365 29.637 30.300 -0.498 0.000 0.846 4 R HN 0.360 8.593 8.270 -0.062 0.000 0.431 5 S N -1.437 114.163 115.700 -0.165 0.000 2.383 5 S HA -0.274 nan 4.470 nan 0.000 0.227 5 S C 2.334 176.893 174.600 -0.067 0.000 1.026 5 S CA 3.017 61.150 58.200 -0.112 0.000 0.981 5 S CB -0.351 62.809 63.200 -0.066 0.000 0.818 5 S HN -0.225 8.007 8.310 -0.130 0.000 0.472 6 D N 3.749 124.128 120.400 -0.034 0.000 2.084 6 D HA -0.191 nan 4.640 nan 0.000 0.194 6 D C 2.048 178.344 176.300 -0.007 0.000 0.990 6 D CA 3.000 57.014 54.000 0.023 0.000 0.826 6 D CB -0.203 40.676 40.800 0.133 0.000 0.971 6 D HN -0.639 7.701 8.370 -0.049 0.000 0.453 7 L N 0.412 121.603 121.223 -0.054 0.000 2.042 7 L HA -0.268 nan 4.340 nan 0.000 0.210 7 L C 1.854 178.690 176.870 -0.056 0.000 1.076 7 L CA 3.123 57.930 54.840 -0.056 0.000 0.749 7 L CB -0.291 41.726 42.059 -0.070 0.000 0.893 7 L HN 0.166 8.342 8.230 -0.089 0.000 0.432 8 I N -1.478 119.034 120.570 -0.096 0.000 2.226 8 I HA -0.532 nan 4.170 nan 0.000 0.245 8 I C 1.955 178.079 176.117 0.013 0.000 1.100 8 I CA 2.507 63.765 61.300 -0.070 0.000 1.374 8 I CB -1.155 36.768 38.000 -0.129 0.000 1.057 8 I HN 0.082 8.207 8.210 -0.141 0.000 0.413 9 N N 0.047 118.752 118.700 0.008 0.000 2.142 9 N HA -0.321 nan 4.740 nan 0.000 0.186 9 N C 2.196 177.773 175.510 0.112 0.000 1.023 9 N CA 3.690 56.779 53.050 0.066 0.000 0.852 9 N CB -0.126 38.382 38.487 0.035 0.000 0.998 9 N HN -0.204 8.161 8.380 -0.024 0.000 0.424 10 A N 1.094 123.952 122.820 0.063 0.000 1.902 10 A HA -0.255 nan 4.320 nan 0.000 0.217 10 A C 1.944 179.567 177.584 0.065 0.000 1.181 10 A CA 3.129 55.197 52.037 0.052 0.000 0.623 10 A CB -0.679 18.330 19.000 0.015 0.000 0.818 10 A HN 0.353 8.524 8.150 0.035 0.000 0.443 11 L N -2.122 119.141 121.223 0.067 0.000 2.027 11 L HA -0.414 nan 4.340 nan 0.000 0.206 11 L C 1.929 178.884 176.870 0.142 0.000 1.074 11 L CA 3.122 58.017 54.840 0.091 0.000 0.745 11 L CB -0.231 41.849 42.059 0.036 0.000 0.898 11 L HN -0.069 8.189 8.230 0.046 0.000 0.433 12 Y N -0.246 120.074 120.300 0.033 0.000 2.128 12 Y HA -0.595 nan 4.550 nan 0.000 0.284 12 Y C 1.796 177.746 175.900 0.083 0.000 1.154 12 Y CA 3.899 62.026 58.100 0.046 0.000 1.149 12 Y CB -0.054 38.422 38.460 0.028 0.000 0.976 12 Y HN -0.032 8.387 8.280 0.231 0.000 0.505 13 D N -2.149 118.350 120.400 0.165 0.000 2.084 13 D HA -0.372 nan 4.640 nan 0.000 0.196 13 D C 2.183 178.553 176.300 0.117 0.000 0.985 13 D CA 3.292 57.358 54.000 0.110 0.000 0.826 13 D CB -0.013 40.871 40.800 0.140 0.000 0.978 13 D HN -0.082 8.318 8.370 0.228 0.107 0.456 14 E N -0.988 119.319 120.200 0.179 0.000 2.130 14 E HA -0.398 nan 4.350 nan 0.000 0.196 14 E C 2.330 179.248 176.600 0.530 0.000 0.998 14 E CA 3.019 59.615 56.400 0.325 0.000 0.806 14 E CB -0.054 29.700 29.700 0.090 0.000 0.738 14 E HN -0.321 8.123 8.360 0.140 0.000 0.459 15 N N -3.224 115.688 118.700 0.354 0.000 2.270 15 N HA -0.204 nan 4.740 nan 0.000 0.181 15 N C 1.262 176.802 175.510 0.049 0.000 1.016 15 N CA 2.314 55.502 53.050 0.231 0.000 0.870 15 N CB 0.292 38.831 38.487 0.087 0.000 0.979 15 N HN -0.300 8.208 8.380 0.237 0.014 0.431 16 Q N -2.953 116.814 119.800 -0.054 0.000 2.172 16 Q HA -0.127 nan 4.340 nan 0.000 0.200 16 Q C 1.226 177.197 176.000 -0.048 0.000 0.964 16 Q CA 2.084 57.820 55.803 -0.112 0.000 0.855 16 Q CB 0.227 28.855 28.738 -0.183 0.000 0.918 16 Q HN -0.474 7.627 8.270 -0.068 0.128 0.444 17 K N -1.989 118.402 120.400 -0.015 0.000 2.284 17 K HA -0.023 nan 4.320 nan 0.000 0.198 17 K C 0.257 176.627 176.600 -0.384 0.000 1.048 17 K CA 0.719 56.885 56.287 -0.201 0.000 0.987 17 K CB 1.093 33.427 32.500 -0.278 0.000 0.800 17 K HN -0.541 7.739 8.250 0.082 0.019 0.486 18 Y N -1.734 118.651 120.300 0.142 0.000 2.534 18 Y HA 0.076 nan 4.550 nan 0.000 0.329 18 Y C -0.839 175.119 175.900 0.095 0.000 1.154 18 Y CA -0.701 57.501 58.100 0.169 0.000 1.192 18 Y CB 1.555 40.230 38.460 0.359 0.000 1.275 18 Y HN -0.496 7.981 8.280 0.329 0.000 0.491 19 D N 1.008 121.554 120.400 0.243 0.000 2.375 19 D HA 0.105 nan 4.640 nan 0.000 0.241 19 D C -0.465 175.934 176.300 0.165 0.000 1.361 19 D CA -0.379 53.728 54.000 0.178 0.000 0.995 19 D CB 1.976 42.847 40.800 0.118 0.000 1.312 19 D HN 0.029 8.584 8.370 0.307 0.000 0.576 20 V N 3.128 123.120 119.914 0.130 0.000 2.529 20 V HA 0.075 nan 4.120 nan 0.000 0.292 20 V C 0.577 176.721 176.094 0.082 0.000 1.028 20 V CA 0.450 62.800 62.300 0.083 0.000 1.074 20 V CB 0.289 32.098 31.823 -0.024 0.000 0.958 20 V HN 0.461 8.690 8.190 0.065 0.000 0.481 21 C N 1.871 121.181 119.300 0.017 0.000 3.642 21 C HA 0.496 nan 4.460 nan 0.000 0.305 21 C C -0.248 174.701 174.990 -0.068 0.000 1.492 21 C CA -1.334 57.652 59.018 -0.053 0.000 1.809 21 C CB 0.793 28.474 27.740 -0.099 0.000 2.639 21 C HN 0.633 8.878 8.230 0.026 0.000 0.672 22 G N -0.809 107.975 108.800 -0.026 0.000 2.441 22 G HA2 0.198 nan 3.960 nan 0.000 0.294 22 G HA3 0.198 nan 3.960 nan 0.000 0.294 22 G C -2.525 172.394 174.900 0.031 0.000 1.393 22 G CA 0.140 45.238 45.100 -0.003 0.000 0.796 22 G HN -0.765 7.522 8.290 -0.005 0.000 0.494 23 I N -0.179 120.439 120.570 0.080 0.000 2.525 23 I HA 0.365 nan 4.170 nan 0.000 0.301 23 I C -1.261 174.950 176.117 0.156 0.000 0.992 23 I CA -1.622 59.734 61.300 0.093 0.000 1.162 23 I CB 3.275 41.319 38.000 0.072 0.000 1.332 23 I HN 0.521 8.801 8.210 0.117 0.000 0.458 24 I N 3.945 124.590 120.570 0.125 0.000 2.730 24 I HA 0.514 nan 4.170 nan 0.000 0.298 24 I C -1.677 174.520 176.117 0.134 0.000 1.089 24 I CA -2.445 58.934 61.300 0.132 0.000 1.041 24 I CB 3.643 41.687 38.000 0.073 0.000 1.235 24 I HN -0.135 8.128 8.210 0.088 0.000 0.423 25 S N 5.268 121.060 115.700 0.153 0.000 2.654 25 S HA 0.300 nan 4.470 nan 0.000 0.283 25 S C 1.224 175.868 174.600 0.074 0.000 1.180 25 S CA -1.336 56.942 58.200 0.129 0.000 1.021 25 S CB 2.723 66.037 63.200 0.188 0.000 1.018 25 S HN 0.433 8.832 8.310 0.149 0.000 0.532 26 A N 3.441 126.294 122.820 0.056 0.000 2.186 26 A HA -0.174 nan 4.320 nan 0.000 0.219 26 A C 0.258 177.863 177.584 0.034 0.000 1.159 26 A CA 2.736 54.795 52.037 0.038 0.000 0.680 26 A CB -0.481 18.536 19.000 0.029 0.000 0.787 26 A HN 0.701 8.884 8.150 0.056 0.000 0.467 27 E N -2.873 117.352 120.200 0.041 0.000 2.481 27 E HA 0.053 nan 4.350 nan 0.000 0.198 27 E C 0.409 177.024 176.600 0.026 0.000 1.027 27 E CA -0.795 55.624 56.400 0.032 0.000 0.900 27 E CB -0.785 28.936 29.700 0.035 0.000 0.993 27 E HN -0.349 7.957 8.360 0.056 0.087 0.482 28 G N -1.834 106.985 108.800 0.031 0.000 2.175 28 G HA2 -0.471 nan 3.960 nan 0.000 0.244 28 G HA3 -0.471 nan 3.960 nan 0.000 0.244 28 G C -1.651 173.252 174.900 0.005 0.000 0.982 28 G CA 0.222 45.334 45.100 0.020 0.000 0.641 28 G HN 0.049 8.182 8.290 0.041 0.182 0.527 29 K N 0.755 121.154 120.400 -0.002 0.000 2.234 29 K HA 0.603 nan 4.320 nan 0.000 0.282 29 K C -1.127 175.405 176.600 -0.113 0.000 1.039 29 K CA -0.948 55.285 56.287 -0.090 0.000 0.928 29 K CB 1.123 33.538 32.500 -0.142 0.000 1.039 29 K HN -0.554 7.714 8.250 0.030 0.000 0.470 30 I N 6.712 127.191 120.570 -0.152 0.000 2.377 30 I HA 0.506 nan 4.170 nan 0.000 0.293 30 I C -1.045 174.957 176.117 -0.192 0.000 0.987 30 I CA -1.111 60.147 61.300 -0.071 0.000 1.185 30 I CB 2.023 40.025 38.000 0.002 0.000 1.341 30 I HN 0.955 8.983 8.210 -0.135 0.101 0.455 31 Y N 6.204 126.536 120.300 0.054 0.000 2.360 31 Y HA 0.398 nan 4.550 nan 0.000 0.337 31 Y C -2.351 173.563 175.900 0.023 0.000 1.039 31 Y CA -2.008 56.126 58.100 0.056 0.000 1.109 31 Y CB 0.574 39.050 38.460 0.026 0.000 1.201 31 Y HN 0.742 9.206 8.280 0.306 0.000 0.458 32 P HA 0.226 nan 4.420 nan 0.000 0.272 32 P C -1.416 175.901 177.300 0.027 0.000 1.240 32 P CA -0.272 62.851 63.100 0.038 0.000 0.791 32 P CB 0.552 32.288 31.700 0.059 0.000 0.978 33 L N 0.643 121.848 121.223 -0.030 0.000 2.343 33 L HA 0.192 nan 4.340 nan 0.000 0.275 33 L C 0.211 177.049 176.870 -0.053 0.000 1.056 33 L CA -0.540 54.270 54.840 -0.050 0.000 0.804 33 L CB 1.072 43.083 42.059 -0.080 0.000 1.203 33 L HN 0.154 8.347 8.230 -0.062 0.000 0.440 34 G N -1.171 107.593 108.800 -0.059 0.000 2.528 34 G HA2 0.118 nan 3.960 nan 0.000 0.289 34 G HA3 0.118 nan 3.960 nan 0.000 0.289 34 G C -0.782 174.071 174.900 -0.079 0.000 1.192 34 G CA -1.429 43.638 45.100 -0.054 0.000 0.921 34 G HN 0.095 8.344 8.290 -0.067 0.000 0.512 35 S N -1.944 113.720 115.700 -0.059 0.000 2.481 35 S HA 0.084 nan 4.470 nan 0.000 0.243 35 S C -1.157 173.419 174.600 -0.040 0.000 1.152 35 S CA -1.542 56.627 58.200 -0.052 0.000 1.168 35 S CB 0.297 63.495 63.200 -0.004 0.000 0.835 35 S HN -0.023 8.260 8.310 -0.044 0.000 0.474 36 D N 0.008 120.371 120.400 -0.062 0.000 2.342 36 D HA 0.160 nan 4.640 nan 0.000 0.243 36 D C 1.037 177.334 176.300 -0.006 0.000 1.019 36 D CA -0.776 53.201 54.000 -0.038 0.000 0.864 36 D CB 2.678 43.452 40.800 -0.044 0.000 1.315 36 D HN -0.517 7.745 8.370 -0.082 0.059 0.468 37 T N 2.331 116.943 114.554 0.098 0.000 2.778 37 T HA -0.349 nan 4.350 nan 0.000 0.269 37 T C 1.665 176.403 174.700 0.064 0.000 1.050 37 T CA 4.922 67.128 62.100 0.177 0.000 1.137 37 T CB -0.573 68.470 68.868 0.293 0.000 0.860 37 T HN 0.630 8.911 8.240 0.070 0.000 0.468 38 K N 0.560 120.977 120.400 0.029 0.000 2.103 38 K HA -0.164 nan 4.320 nan 0.000 0.207 38 K C 1.746 178.321 176.600 -0.043 0.000 1.048 38 K CA 2.765 59.055 56.287 0.006 0.000 0.930 38 K CB -1.278 31.223 32.500 0.000 0.000 0.716 38 K HN -0.124 8.131 8.250 0.030 0.013 0.444 39 V N -0.055 119.808 119.914 -0.084 0.000 2.273 39 V HA -0.307 nan 4.120 nan 0.000 0.242 39 V C 1.923 177.865 176.094 -0.255 0.000 1.035 39 V CA 4.297 66.511 62.300 -0.143 0.000 1.013 39 V CB -0.190 31.550 31.823 -0.139 0.000 0.652 39 V HN -0.442 7.598 8.190 -0.070 0.109 0.452 40 L N -2.449 118.559 121.223 -0.358 0.000 2.187 40 L HA -0.415 nan 4.340 nan 0.000 0.213 40 L C 2.203 178.712 176.870 -0.601 0.000 1.100 40 L CA 3.549 57.968 54.840 -0.702 0.000 0.765 40 L CB -0.552 40.922 42.059 -0.973 0.000 0.904 40 L HN -0.196 7.863 8.230 -0.284 0.000 0.437 41 S N -1.720 113.873 115.700 -0.177 0.000 2.436 41 S HA -0.183 nan 4.470 nan 0.000 0.228 41 S C 2.170 176.740 174.600 -0.051 0.000 1.014 41 S CA 3.757 61.961 58.200 0.005 0.000 0.950 41 S CB -0.373 62.899 63.200 0.120 0.000 0.784 41 S HN 0.384 8.502 8.310 -0.113 0.124 0.504 42 T N 6.227 120.714 114.554 -0.112 0.000 2.812 42 T HA -0.113 nan 4.350 nan 0.000 0.264 42 T C 2.065 176.696 174.700 -0.115 0.000 1.042 42 T CA 4.354 66.405 62.100 -0.081 0.000 1.140 42 T CB -0.299 68.522 68.868 -0.079 0.000 0.870 42 T HN -0.600 7.429 8.240 -0.140 0.127 0.445 43 I N 2.136 122.557 120.570 -0.249 0.000 2.179 43 I HA -0.418 nan 4.170 nan 0.000 0.242 43 I C 1.325 177.312 176.117 -0.217 0.000 1.088 43 I CA 2.435 63.562 61.300 -0.289 0.000 1.357 43 I CB -0.476 37.230 38.000 -0.489 0.000 1.051 43 I HN -0.089 7.932 8.210 -0.314 0.000 0.409 44 F N -1.929 117.838 119.950 -0.305 0.000 2.216 44 F HA -0.346 nan 4.527 nan 0.000 0.300 44 F C 2.187 177.833 175.800 -0.258 0.000 1.085 44 F CA 1.976 59.653 58.000 -0.539 0.000 1.326 44 F CB -1.033 37.377 39.000 -0.983 0.000 1.027 44 F HN -0.183 7.759 8.300 -0.597 0.000 0.497 45 E N 0.531 120.785 120.200 0.091 0.000 2.107 45 E HA -0.275 nan 4.350 nan 0.000 0.191 45 E C 2.543 179.262 176.600 0.198 0.000 0.982 45 E CA 3.137 59.644 56.400 0.178 0.000 0.809 45 E CB -0.098 29.681 29.700 0.132 0.000 0.756 45 E HN -0.646 7.722 8.360 0.039 0.014 0.459 46 L N -1.507 119.793 121.223 0.128 0.000 2.056 46 L HA -0.301 nan 4.340 nan 0.000 0.207 46 L C 2.217 179.177 176.870 0.151 0.000 1.078 46 L CA 2.622 57.533 54.840 0.118 0.000 0.749 46 L CB -0.047 42.050 42.059 0.063 0.000 0.901 46 L HN -0.453 7.738 8.230 0.072 0.082 0.433 47 F N -1.456 118.495 119.950 0.002 0.000 2.293 47 F HA -0.310 nan 4.527 nan 0.000 0.300 47 F C 0.898 176.712 175.800 0.024 0.000 1.086 47 F CA 2.790 60.791 58.000 0.002 0.000 1.375 47 F CB 0.675 39.689 39.000 0.023 0.000 1.045 47 F HN 0.063 8.533 8.300 0.283 0.000 0.516 48 S N -0.092 115.717 115.700 0.181 0.000 2.395 48 S HA -0.211 nan 4.470 nan 0.000 0.225 48 S C 1.576 176.128 174.600 -0.080 0.000 1.027 48 S CA 3.583 61.840 58.200 0.095 0.000 0.965 48 S CB -0.121 63.245 63.200 0.278 0.000 0.812 48 S HN -0.564 7.780 8.310 0.272 0.129 0.482 49 R N 0.644 121.130 120.500 -0.024 0.000 2.136 49 R HA -0.325 nan 4.340 nan 0.000 0.242 49 R C -0.574 175.611 176.300 -0.193 0.000 1.131 49 R CA 5.759 61.778 56.100 -0.135 0.000 0.937 49 R CB -2.233 28.113 30.300 0.077 0.000 0.863 49 R HN -0.483 7.851 8.270 0.107 0.000 0.435 50 P HA -0.186 nan 4.420 nan 0.000 0.215 50 P C 1.484 178.681 177.300 -0.171 0.000 1.153 50 P CA 2.782 65.790 63.100 -0.153 0.000 0.853 50 P CB -0.555 31.044 31.700 -0.167 0.000 0.788 51 I N -1.245 119.201 120.570 -0.208 0.000 2.142 51 I HA -0.490 nan 4.170 nan 0.000 0.240 51 I C 2.028 178.056 176.117 -0.149 0.000 1.078 51 I CA 3.685 64.881 61.300 -0.173 0.000 1.343 51 I CB -0.287 37.601 38.000 -0.186 0.000 1.046 51 I HN -0.975 7.089 8.210 -0.243 0.000 0.405 52 I N -0.673 119.770 120.570 -0.211 0.000 2.194 52 I HA -0.676 nan 4.170 nan 0.000 0.246 52 I C 2.019 178.020 176.117 -0.193 0.000 1.093 52 I CA 4.406 65.555 61.300 -0.252 0.000 1.355 52 I CB -0.580 37.098 38.000 -0.537 0.000 1.046 52 I HN 0.042 8.108 8.210 -0.241 0.000 0.413 53 N N -0.986 117.602 118.700 -0.186 0.000 2.270 53 N HA -0.277 nan 4.740 nan 0.000 0.181 53 N C 1.716 177.193 175.510 -0.055 0.000 1.016 53 N CA 3.096 56.082 53.050 -0.106 0.000 0.870 53 N CB 0.129 38.560 38.487 -0.093 0.000 0.979 53 N HN -0.237 8.003 8.380 -0.221 0.007 0.431 54 K N 0.789 121.152 120.400 -0.062 0.000 2.026 54 K HA -0.198 nan 4.320 nan 0.000 0.208 54 K C 2.458 179.063 176.600 0.008 0.000 1.048 54 K CA 2.631 58.899 56.287 -0.032 0.000 0.929 54 K CB -0.655 31.817 32.500 -0.047 0.000 0.713 54 K HN -0.280 7.829 8.250 -0.092 0.086 0.439 55 I N -1.238 119.340 120.570 0.013 0.000 2.252 55 I HA -0.363 nan 4.170 nan 0.000 0.245 55 I C 2.398 178.613 176.117 0.164 0.000 1.102 55 I CA 1.097 62.450 61.300 0.088 0.000 1.385 55 I CB -1.445 36.583 38.000 0.046 0.000 1.064 55 I HN -0.028 8.166 8.210 -0.026 0.000 0.414 56 A N -1.617 121.249 122.820 0.078 0.000 1.930 56 A HA -0.326 nan 4.320 nan 0.000 0.217 56 A C 1.852 179.545 177.584 0.181 0.000 1.175 56 A CA 3.116 55.227 52.037 0.124 0.000 0.627 56 A CB -0.843 18.187 19.000 0.050 0.000 0.815 56 A HN -0.306 7.852 8.150 0.013 0.000 0.443 57 E N -1.223 119.033 120.200 0.093 0.000 2.077 57 E HA -0.320 nan 4.350 nan 0.000 0.193 57 E C 2.570 179.207 176.600 0.061 0.000 0.989 57 E CA 2.949 59.382 56.400 0.055 0.000 0.800 57 E CB -0.157 29.552 29.700 0.015 0.000 0.746 57 E HN -0.351 8.033 8.360 0.057 0.010 0.452 58 K N -1.981 118.462 120.400 0.071 0.000 2.360 58 K HA -0.227 nan 4.320 nan 0.000 0.201 58 K C 0.862 177.405 176.600 -0.095 0.000 1.046 58 K CA 2.125 58.406 56.287 -0.010 0.000 0.945 58 K CB -0.038 32.451 32.500 -0.018 0.000 0.750 58 K HN -0.534 7.768 8.250 0.087 0.000 0.464 59 H N -4.227 114.903 119.070 0.100 0.000 2.784 59 H HA 0.182 nan 4.556 nan 0.000 0.273 59 H C -0.709 174.682 175.328 0.105 0.000 1.112 59 H CA -0.530 55.609 56.048 0.153 0.000 1.162 59 H CB 0.806 30.736 29.762 0.280 0.000 1.586 59 H HN -0.744 7.536 8.280 0.313 0.187 0.548 60 G N -1.574 107.295 108.800 0.115 0.000 2.157 60 G HA2 -0.450 nan 3.960 nan 0.000 0.248 60 G HA3 -0.450 nan 3.960 nan 0.000 0.248 60 G C -0.695 174.111 174.900 -0.156 0.000 0.979 60 G CA 0.530 45.600 45.100 -0.050 0.000 0.650 60 G HN -0.409 7.834 8.290 0.110 0.114 0.529 61 Y N -0.455 119.828 120.300 -0.028 0.000 2.308 61 Y HA -0.003 nan 4.550 nan 0.000 0.329 61 Y C -0.046 175.766 175.900 -0.146 0.000 1.111 61 Y CA 0.632 58.676 58.100 -0.092 0.000 1.179 61 Y CB 1.186 39.619 38.460 -0.045 0.000 1.201 61 Y HN -0.304 8.115 8.280 0.312 0.048 0.483 62 I N 0.883 121.353 120.570 -0.167 0.000 2.440 62 I HA 0.363 nan 4.170 nan 0.000 0.294 62 I C -1.914 174.145 176.117 -0.097 0.000 0.995 62 I CA -0.657 60.518 61.300 -0.208 0.000 1.306 62 I CB 2.024 39.775 38.000 -0.415 0.000 1.407 62 I HN 0.951 8.860 8.210 -0.334 0.101 0.501 63 V N 4.920 124.834 119.914 0.001 0.000 2.417 63 V HA 0.352 nan 4.120 nan 0.000 0.291 63 V C -0.887 175.302 176.094 0.159 0.000 1.024 63 V CA -1.116 61.241 62.300 0.096 0.000 0.861 63 V CB 0.522 32.380 31.823 0.058 0.000 0.985 63 V HN 0.222 8.405 8.190 -0.011 0.000 0.436 64 E N 6.920 127.271 120.200 0.252 0.000 2.266 64 E HA 0.425 nan 4.350 nan 0.000 0.268 64 E C -1.460 175.278 176.600 0.230 0.000 0.879 64 E CA -1.732 54.817 56.400 0.248 0.000 0.762 64 E CB 3.621 33.511 29.700 0.318 0.000 1.199 64 E HN 0.677 9.211 8.360 0.290 0.000 0.422 65 E N 2.682 122.976 120.200 0.157 0.000 2.222 65 E HA 0.435 nan 4.350 nan 0.000 0.267 65 E C -2.214 174.398 176.600 0.020 0.000 0.963 65 E CA -2.619 53.817 56.400 0.060 0.000 0.837 65 E CB 0.742 30.482 29.700 0.067 0.000 1.183 65 E HN 0.325 8.770 8.360 0.142 0.000 0.403 66 P HA -0.041 nan 4.420 nan 0.000 0.269 66 P C -1.263 176.017 177.300 -0.033 0.000 1.215 66 P CA 0.207 63.297 63.100 -0.017 0.000 0.780 66 P CB 0.447 32.143 31.700 -0.006 0.000 0.898 67 K N 1.581 121.947 120.400 -0.057 0.000 2.262 67 K HA -0.085 nan 4.320 nan 0.000 0.200 67 K C -0.124 176.406 176.600 -0.117 0.000 1.049 67 K CA 1.154 57.396 56.287 -0.074 0.000 0.979 67 K CB 0.474 32.931 32.500 -0.072 0.000 0.773 67 K HN 0.538 8.757 8.250 -0.053 0.000 0.474 68 Q N -2.077 117.603 119.800 -0.200 0.000 2.348 68 Q HA 0.249 nan 4.340 nan 0.000 0.271 68 Q C -1.217 174.697 176.000 -0.143 0.000 1.067 68 Q CA -1.544 54.121 55.803 -0.230 0.000 0.839 68 Q CB 2.145 30.607 28.738 -0.459 0.000 1.354 68 Q HN -0.261 7.878 8.270 -0.218 0.000 0.447 69 Q N 0.250 119.999 119.800 -0.086 0.000 2.288 69 Q HA -0.055 nan 4.340 nan 0.000 0.254 69 Q C -0.070 175.931 176.000 0.002 0.000 0.932 69 Q CA 1.089 56.874 55.803 -0.030 0.000 0.902 69 Q CB 0.201 28.927 28.738 -0.021 0.000 1.203 69 Q HN 0.308 8.526 8.270 -0.088 0.000 0.415 70 N N 1.369 120.109 118.700 0.066 0.000 3.148 70 N HA -0.282 nan 4.740 nan 0.000 0.235 70 N C -1.771 173.919 175.510 0.300 0.000 1.040 70 N CA 0.125 53.257 53.050 0.137 0.000 0.920 70 N CB -1.373 37.178 38.487 0.105 0.000 1.100 70 N HN 0.500 8.917 8.380 0.061 0.000 0.537 71 H N -1.063 118.033 119.070 0.045 0.000 2.609 71 H HA 0.337 nan 4.556 nan 0.000 0.344 71 H C -1.527 173.838 175.328 0.062 0.000 1.040 71 H CA -1.460 54.623 56.048 0.058 0.000 1.216 71 H CB 3.108 32.875 29.762 0.009 0.000 1.529 71 H HN -0.281 8.123 8.280 0.207 0.000 0.519 72 Y N 7.726 128.011 120.300 -0.025 0.000 2.301 72 Y HA 0.287 nan 4.550 nan 0.000 0.325 72 Y C -2.956 172.824 175.900 -0.201 0.000 1.203 72 Y CA -1.929 56.094 58.100 -0.128 0.000 1.255 72 Y CB 1.233 39.548 38.460 -0.240 0.000 1.232 72 Y HN 0.582 8.868 8.280 0.177 0.100 0.501 73 P HA 0.380 nan 4.420 nan 0.000 0.292 73 P C -0.886 176.157 177.300 -0.428 0.000 1.304 73 P CA -1.293 61.223 63.100 -0.973 0.000 0.848 73 P CB 2.695 33.547 31.700 -1.414 0.000 1.260 74 D N -0.237 119.921 120.400 -0.403 0.000 2.123 74 D HA -0.133 nan 4.640 nan 0.000 0.196 74 D C 0.525 176.279 176.300 -0.909 0.000 0.992 74 D CA 3.034 56.656 54.000 -0.631 0.000 0.833 74 D CB 0.665 41.032 40.800 -0.722 0.000 0.954 74 D HN 0.068 8.520 8.370 -0.340 -0.286 0.455 75 F N -2.886 117.026 119.950 -0.063 0.000 2.557 75 F HA 0.199 nan 4.527 nan 0.000 0.316 75 F C -1.624 174.167 175.800 -0.016 0.000 1.141 75 F CA -1.228 56.763 58.000 -0.015 0.000 0.922 75 F CB 3.143 42.147 39.000 0.006 0.000 1.194 75 F HN -0.383 7.771 8.300 -0.232 0.006 0.443 76 T N 5.769 120.477 114.554 0.256 0.000 2.756 76 T HA 0.633 nan 4.350 nan 0.000 0.290 76 T C -1.653 173.223 174.700 0.294 0.000 0.985 76 T CA -0.087 62.189 62.100 0.292 0.000 0.955 76 T CB 0.558 69.672 68.868 0.410 0.000 0.930 76 T HN 0.937 9.348 8.240 0.285 0.000 0.451 77 L N 7.461 128.801 121.223 0.196 0.000 2.334 77 L HA 0.926 nan 4.340 nan 0.000 0.276 77 L C -1.992 175.111 176.870 0.388 0.000 1.014 77 L CA -1.010 53.948 54.840 0.197 0.000 0.815 77 L CB 2.439 44.460 42.059 -0.063 0.000 1.268 77 L HN 0.902 9.092 8.230 0.111 0.107 0.428 78 Y N -2.018 118.454 120.300 0.286 0.000 2.702 78 Y HA 0.437 nan 4.550 nan 0.000 0.336 78 Y C -2.764 173.084 175.900 -0.087 0.000 1.203 78 Y CA -1.849 56.353 58.100 0.169 0.000 1.072 78 Y CB 2.158 40.559 38.460 -0.098 0.000 1.327 78 Y HN 0.701 9.135 8.280 0.257 0.000 0.456 79 K N 0.673 120.946 120.400 -0.211 0.000 2.159 79 K HA 0.422 nan 4.320 nan 0.000 0.266 79 K C -1.316 175.199 176.600 -0.141 0.000 0.975 79 K CA -3.135 52.928 56.287 -0.373 0.000 0.865 79 K CB 0.196 32.421 32.500 -0.459 0.000 1.087 79 K HN 0.444 8.678 8.250 -0.028 0.000 0.446 80 P HA -0.157 nan 4.420 nan 0.000 0.223 80 P C -0.442 176.839 177.300 -0.032 0.000 1.144 80 P CA 2.255 65.313 63.100 -0.071 0.000 0.783 80 P CB -0.137 31.500 31.700 -0.105 0.000 0.771 81 S N -4.271 111.389 115.700 -0.067 0.000 2.486 81 S HA -0.012 nan 4.470 nan 0.000 0.220 81 S C 0.233 174.805 174.600 -0.047 0.000 1.011 81 S CA 0.449 58.617 58.200 -0.055 0.000 0.921 81 S CB 0.561 63.719 63.200 -0.071 0.000 0.785 81 S HN 0.031 8.229 8.310 -0.109 0.048 0.517 82 E N 2.235 122.405 120.200 -0.050 0.000 3.898 82 E HA 0.542 nan 4.350 nan 0.000 0.219 82 E C -2.345 174.231 176.600 -0.040 0.000 1.207 82 E CA -2.202 54.169 56.400 -0.048 0.000 1.240 82 E CB -0.378 29.289 29.700 -0.056 0.000 1.239 82 E HN -0.527 7.677 8.360 -0.057 0.122 0.422 83 P HA -0.257 nan 4.420 nan 0.000 0.215 83 P C 0.664 177.782 177.300 -0.304 0.000 1.163 83 P CA 2.515 65.520 63.100 -0.157 0.000 0.894 83 P CB 0.222 31.822 31.700 -0.168 0.000 0.791 84 N N -4.083 114.484 118.700 -0.222 0.000 2.627 84 N HA -0.124 nan 4.740 nan 0.000 0.196 84 N C -0.404 174.988 175.510 -0.197 0.000 1.268 84 N CA 1.233 54.148 53.050 -0.225 0.000 0.904 84 N CB -0.438 37.963 38.487 -0.143 0.000 1.016 84 N HN 0.168 8.453 8.380 -0.159 0.000 0.448 85 K N -1.399 118.897 120.400 -0.173 0.000 3.205 85 K HA 0.282 nan 4.320 nan 0.000 0.202 85 K C -1.365 175.160 176.600 -0.125 0.000 1.160 85 K CA -1.632 54.586 56.287 -0.115 0.000 0.995 85 K CB -0.956 31.521 32.500 -0.038 0.000 1.041 85 K HN -0.644 7.398 8.250 -0.169 0.106 0.507 86 K N -0.393 119.829 120.400 -0.297 0.000 2.219 86 K HA 0.327 nan 4.320 nan 0.000 0.258 86 K C -0.597 175.895 176.600 -0.179 0.000 1.008 86 K CA -0.134 55.956 56.287 -0.328 0.000 0.928 86 K CB 1.409 33.386 32.500 -0.872 0.000 0.983 86 K HN 0.032 7.987 8.250 -0.399 0.055 0.484 87 I N -0.009 120.489 120.570 -0.121 0.000 2.436 87 I HA 0.490 nan 4.170 nan 0.000 0.289 87 I C -1.883 174.128 176.117 -0.176 0.000 1.010 87 I CA -1.563 59.540 61.300 -0.328 0.000 1.098 87 I CB 2.622 40.202 38.000 -0.700 0.000 1.266 87 I HN 0.625 8.804 8.210 -0.052 0.000 0.434 88 A N 7.620 130.257 122.820 -0.305 0.000 2.292 88 A HA 0.958 nan 4.320 nan 0.000 0.319 88 A C -2.092 175.378 177.584 -0.190 0.000 1.206 88 A CA -1.875 49.981 52.037 -0.301 0.000 0.835 88 A CB 1.860 20.533 19.000 -0.545 0.000 1.164 88 A HN 0.836 8.687 8.150 -0.498 0.000 0.505 89 I N 2.839 123.367 120.570 -0.069 0.000 2.499 89 I HA 0.470 nan 4.170 nan 0.000 0.288 89 I C -2.297 173.877 176.117 0.095 0.000 1.048 89 I CA -0.702 60.675 61.300 0.130 0.000 1.062 89 I CB 3.016 41.182 38.000 0.277 0.000 1.238 89 I HN 0.611 8.764 8.210 -0.095 0.000 0.426 90 D N 6.310 126.792 120.400 0.136 0.000 2.498 90 D HA 0.661 nan 4.640 nan 0.000 0.247 90 D C -1.521 174.869 176.300 0.150 0.000 1.070 90 D CA -1.405 52.662 54.000 0.112 0.000 0.842 90 D CB 3.442 44.365 40.800 0.205 0.000 1.361 90 D HN -0.050 8.433 8.370 0.188 0.000 0.484 91 I N 1.778 122.442 120.570 0.156 0.000 2.353 91 I HA 0.524 nan 4.170 nan 0.000 0.293 91 I C -0.410 175.810 176.117 0.171 0.000 0.992 91 I CA -1.516 59.901 61.300 0.195 0.000 1.268 91 I CB 0.176 38.344 38.000 0.281 0.000 1.387 91 I HN 0.464 9.117 8.210 0.115 -0.374 0.478 92 K N 6.617 127.103 120.400 0.143 0.000 2.375 92 K HA 0.444 nan 4.320 nan 0.000 0.249 92 K C -1.670 175.153 176.600 0.372 0.000 0.942 92 K CA -2.330 54.090 56.287 0.221 0.000 0.806 92 K CB 3.878 36.466 32.500 0.146 0.000 1.227 92 K HN 0.853 9.142 8.250 0.065 0.000 0.430 93 T N 2.122 116.953 114.554 0.461 0.000 2.893 93 T HA 0.650 nan 4.350 nan 0.000 0.293 93 T C -1.699 173.212 174.700 0.352 0.000 1.027 93 T CA -0.915 61.479 62.100 0.490 0.000 0.988 93 T CB 2.948 72.102 68.868 0.475 0.000 1.043 93 T HN 0.250 8.730 8.240 0.400 0.000 0.461 94 T N 4.000 118.686 114.554 0.220 0.000 2.840 94 T HA 0.544 nan 4.350 nan 0.000 0.317 94 T C -2.810 171.810 174.700 -0.133 0.000 1.401 94 T CA -0.662 61.405 62.100 -0.056 0.000 1.028 94 T CB 3.079 71.635 68.868 -0.520 0.000 1.317 94 T HN 0.343 8.770 8.240 0.311 0.000 0.495 95 Y N 0.049 120.116 120.300 -0.389 0.000 2.621 95 Y HA 1.012 nan 4.550 nan 0.000 0.334 95 Y C -2.358 173.317 175.900 -0.375 0.000 1.074 95 Y CA -3.235 54.436 58.100 -0.715 0.000 1.149 95 Y CB 1.963 39.796 38.460 -1.046 0.000 1.302 95 Y HN 0.076 8.198 8.280 -0.264 0.000 0.501 96 T N -0.421 113.928 114.554 -0.342 0.000 2.896 96 T HA 0.413 nan 4.350 nan 0.000 0.297 96 T C -1.051 173.634 174.700 -0.026 0.000 1.108 96 T CA -1.510 60.429 62.100 -0.268 0.000 1.004 96 T CB 3.624 72.400 68.868 -0.153 0.000 1.159 96 T HN 0.486 8.593 8.240 -0.222 0.000 0.499 97 N N 5.332 124.026 118.700 -0.011 0.000 2.373 97 N HA 0.066 nan 4.740 nan 0.000 0.181 97 N C -1.397 174.143 175.510 0.051 0.000 1.082 97 N CA 1.241 54.339 53.050 0.081 0.000 0.885 97 N CB 1.183 39.724 38.487 0.090 0.000 0.977 97 N HN 0.083 8.731 8.380 -0.079 -0.316 0.462 98 K N -3.066 117.347 120.400 0.022 0.000 2.587 98 K HA 0.195 nan 4.320 nan 0.000 0.276 98 K C -3.326 173.278 176.600 0.007 0.000 0.956 98 K CA -0.630 55.670 56.287 0.021 0.000 0.857 98 K CB 1.655 34.167 32.500 0.020 0.000 1.431 98 K HN -0.889 7.444 8.250 -0.002 -0.084 0.420 99 E N -1.320 118.883 120.200 0.005 0.000 2.390 99 E HA -0.103 nan 4.350 nan 0.000 0.261 99 E C 0.393 176.982 176.600 -0.018 0.000 1.076 99 E CA 0.936 57.331 56.400 -0.008 0.000 0.905 99 E CB 0.007 29.701 29.700 -0.011 0.000 0.984 99 E HN 0.140 8.506 8.360 0.010 0.000 0.427 100 N N 1.347 120.030 118.700 -0.028 0.000 2.077 100 N HA -0.306 nan 4.740 nan 0.000 0.205 100 N C -0.582 174.905 175.510 -0.038 0.000 1.390 100 N CA 1.555 54.541 53.050 -0.106 0.000 3.469 100 N CB -1.996 36.406 38.487 -0.141 0.000 0.768 100 N HN 0.337 8.710 8.380 -0.011 0.000 0.384 101 E N 1.825 122.061 120.200 0.060 0.000 2.459 101 E HA -0.248 nan 4.350 nan 0.000 0.264 101 E C -0.972 175.750 176.600 0.203 0.000 1.055 101 E CA -0.015 56.477 56.400 0.153 0.000 0.957 101 E CB 0.268 30.003 29.700 0.058 0.000 0.952 101 E HN -0.310 7.980 8.360 0.021 0.083 0.448 102 K N 0.128 120.584 120.400 0.094 0.000 2.469 102 K HA -0.030 nan 4.320 nan 0.000 0.274 102 K C -0.180 176.405 176.600 -0.025 0.000 0.983 102 K CA 1.164 57.381 56.287 -0.116 0.000 0.974 102 K CB 0.178 32.313 32.500 -0.609 0.000 0.913 102 K HN 0.072 8.356 8.250 0.056 0.000 0.493 103 I N -3.950 116.649 120.570 0.048 0.000 3.174 103 I HA 0.609 nan 4.170 nan 0.000 0.313 103 I C -2.570 173.651 176.117 0.174 0.000 1.155 103 I CA -2.704 58.599 61.300 0.005 0.000 0.977 103 I CB 3.991 41.891 38.000 -0.168 0.000 1.248 103 I HN 0.797 8.963 8.210 0.103 0.106 0.453 104 K N -3.121 117.233 120.400 -0.078 0.000 2.587 104 K HA 0.472 nan 4.320 nan 0.000 0.276 104 K C -2.104 174.364 176.600 -0.220 0.000 0.956 104 K CA -0.618 55.733 56.287 0.107 0.000 0.857 104 K CB 3.448 36.069 32.500 0.201 0.000 1.431 104 K HN -0.022 8.020 8.250 -0.347 0.000 0.420 105 F N -0.718 119.312 119.950 0.133 0.000 2.611 105 F HA 0.401 nan 4.527 nan 0.000 0.324 105 F C -0.907 174.950 175.800 0.096 0.000 1.061 105 F CA -1.601 56.458 58.000 0.098 0.000 0.954 105 F CB 3.910 42.976 39.000 0.109 0.000 1.301 105 F HN 0.872 9.470 8.300 0.497 0.000 0.482 106 T N -1.658 113.061 114.554 0.276 0.000 2.829 106 T HA 0.509 nan 4.350 nan 0.000 0.282 106 T C 0.010 174.808 174.700 0.163 0.000 0.990 106 T CA -1.062 61.135 62.100 0.161 0.000 1.028 106 T CB 0.595 69.531 68.868 0.114 0.000 0.951 106 T HN 0.299 8.722 8.240 0.306 0.000 0.460 107 L N 2.168 123.439 121.223 0.080 0.000 3.110 107 L HA 0.426 nan 4.340 nan 0.000 0.266 107 L C -0.885 175.995 176.870 0.017 0.000 1.257 107 L CA -1.070 53.810 54.840 0.068 0.000 1.038 107 L CB -0.561 41.529 42.059 0.051 0.000 1.395 107 L HN 0.865 9.006 8.230 0.021 0.102 0.566 108 G N -2.339 106.460 108.800 -0.001 0.000 2.663 108 G HA2 -0.318 nan 3.960 nan 0.000 0.686 108 G HA3 -0.318 nan 3.960 nan 0.000 0.686 108 G C -1.479 173.318 174.900 -0.171 0.000 1.288 108 G CA -0.845 44.228 45.100 -0.044 0.000 0.836 108 G HN -0.600 7.938 8.290 0.019 -0.237 0.584 109 G N -1.243 107.410 108.800 -0.244 0.000 2.606 109 G HA2 0.195 nan 3.960 nan 0.000 0.252 109 G HA3 0.195 nan 3.960 nan 0.000 0.252 109 G C -0.382 174.249 174.900 -0.449 0.000 1.206 109 G CA -0.576 44.293 45.100 -0.384 0.000 0.861 109 G HN 0.290 8.466 8.290 -0.189 0.000 0.561 110 Y N -6.063 114.058 120.300 -0.299 0.000 2.584 110 Y HA 0.310 nan 4.550 nan 0.000 0.254 110 Y C -0.424 175.346 175.900 -0.218 0.000 1.177 110 Y CA -1.953 55.984 58.100 -0.273 0.000 1.216 110 Y CB 0.342 38.782 38.460 -0.032 0.000 1.172 110 Y HN -0.405 7.286 8.280 -0.983 0.000 0.529 111 T N -5.206 109.136 114.554 -0.355 0.000 3.091 111 T HA 0.173 nan 4.350 nan 0.000 0.277 111 T C -0.107 174.437 174.700 -0.260 0.000 0.996 111 T CA -0.869 61.097 62.100 -0.223 0.000 0.897 111 T CB -0.851 67.886 68.868 -0.219 0.000 1.109 111 T HN 0.109 7.989 8.240 -0.503 0.058 0.534 112 S N 3.347 118.801 115.700 -0.410 0.000 3.464 112 S HA 0.252 nan 4.470 nan 0.000 0.176 112 S C 1.222 175.576 174.600 -0.409 0.000 0.824 112 S CA 0.382 58.364 58.200 -0.362 0.000 1.290 112 S CB 1.035 64.047 63.200 -0.314 0.000 0.644 112 S HN -0.712 7.269 8.310 -0.549 0.000 0.659 113 F N 0.055 119.851 119.950 -0.256 0.000 2.250 113 F HA -0.206 nan 4.527 nan 0.000 0.301 113 F C 0.982 176.404 175.800 -0.630 0.000 1.077 113 F CA 2.106 59.912 58.000 -0.322 0.000 1.348 113 F CB -0.613 38.249 39.000 -0.231 0.000 1.040 113 F HN -0.262 7.648 8.300 -0.650 0.000 0.509 114 I N -5.920 114.051 120.570 -0.999 0.000 2.546 114 I HA -0.223 nan 4.170 nan 0.000 0.255 114 I C 1.222 177.079 176.117 -0.432 0.000 1.163 114 I CA 2.320 63.086 61.300 -0.891 0.000 1.457 114 I CB 0.185 37.767 38.000 -0.697 0.000 1.092 114 I HN -0.395 6.975 8.210 -1.361 0.024 0.434 115 R N -1.398 118.914 120.500 -0.314 0.000 2.156 115 R HA -0.031 nan 4.340 nan 0.000 0.207 115 R C 0.341 176.589 176.300 -0.087 0.000 1.040 115 R CA 1.599 57.612 56.100 -0.145 0.000 1.013 115 R CB 0.796 31.034 30.300 -0.104 0.000 0.931 115 R HN -0.425 7.496 8.270 -0.392 0.114 0.465 116 N N -0.320 118.320 118.700 -0.100 0.000 2.531 116 N HA 0.136 nan 4.740 nan 0.000 0.268 116 N C -0.825 174.698 175.510 0.021 0.000 1.023 116 N CA -1.947 51.089 53.050 -0.023 0.000 0.896 116 N CB 0.879 39.355 38.487 -0.020 0.000 1.233 116 N HN 0.020 8.196 8.380 -0.170 0.102 0.512 117 N N 6.573 125.323 118.700 0.083 0.000 2.396 117 N HA -0.365 nan 4.740 nan 0.000 0.191 117 N C 0.007 175.647 175.510 0.216 0.000 1.015 117 N CA 2.713 55.882 53.050 0.197 0.000 0.893 117 N CB 0.534 39.143 38.487 0.204 0.000 0.956 117 N HN 0.648 9.072 8.380 0.073 0.000 0.445 118 T N -9.236 105.400 114.554 0.137 0.000 3.170 118 T HA 0.216 nan 4.350 nan 0.000 0.288 118 T C -0.389 174.350 174.700 0.066 0.000 0.992 118 T CA -1.541 60.628 62.100 0.115 0.000 0.909 118 T CB 0.181 69.104 68.868 0.092 0.000 1.133 118 T HN -0.413 8.139 8.240 0.097 -0.254 0.530 119 K N 2.601 123.042 120.400 0.069 0.000 2.262 119 K HA 0.033 nan 4.320 nan 0.000 0.282 119 K C -1.304 175.318 176.600 0.036 0.000 1.066 119 K CA -0.195 56.111 56.287 0.032 0.000 0.901 119 K CB 0.581 33.084 32.500 0.005 0.000 1.089 119 K HN -0.277 8.027 8.250 0.090 0.000 0.476 120 N N 1.270 119.909 118.700 -0.102 0.000 2.738 120 N HA -0.441 nan 4.740 nan 0.000 0.249 120 N C -1.974 173.373 175.510 -0.271 0.000 1.047 120 N CA 1.155 54.067 53.050 -0.231 0.000 0.707 120 N CB -1.042 37.482 38.487 0.061 0.000 0.937 120 N HN 0.479 8.801 8.380 -0.096 0.000 0.545 121 I N -3.949 116.342 120.570 -0.464 0.000 2.827 121 I HA 0.335 nan 4.170 nan 0.000 0.298 121 I C -1.063 174.929 176.117 -0.208 0.000 1.235 121 I CA -1.408 59.763 61.300 -0.216 0.000 1.021 121 I CB 2.964 40.933 38.000 -0.051 0.000 1.259 121 I HN -0.685 7.192 8.210 -0.555 0.000 0.427 122 V N 7.523 127.406 119.914 -0.052 0.000 2.295 122 V HA -0.223 nan 4.120 nan 0.000 0.246 122 V C -0.022 175.872 176.094 -0.332 0.000 1.049 122 V CA 2.919 65.153 62.300 -0.110 0.000 1.024 122 V CB 0.214 31.971 31.823 -0.111 0.000 0.648 122 V HN 0.775 8.950 8.190 -0.025 0.000 0.447 123 Y N -4.253 116.153 120.300 0.176 0.000 2.536 123 Y HA 0.336 nan 4.550 nan 0.000 0.347 123 Y C -2.395 173.627 175.900 0.204 0.000 1.000 123 Y CA -3.458 54.700 58.100 0.097 0.000 1.051 123 Y CB 0.914 39.300 38.460 -0.124 0.000 1.259 123 Y HN -0.692 7.797 8.280 0.349 0.000 0.468 124 P HA -0.204 nan 4.420 nan 0.000 0.261 124 P C 0.141 177.674 177.300 0.388 0.000 1.173 124 P CA 0.374 63.638 63.100 0.274 0.000 0.760 124 P CB 0.158 31.965 31.700 0.179 0.000 0.783 125 F N 6.681 126.804 119.950 0.289 0.000 2.141 125 F HA -0.527 nan 4.527 nan 0.000 0.300 125 F C 0.492 176.511 175.800 0.365 0.000 1.079 125 F CA 3.371 61.587 58.000 0.361 0.000 1.264 125 F CB 0.278 39.456 39.000 0.297 0.000 1.011 125 F HN 0.846 9.353 8.300 0.513 0.101 0.487 126 D N -2.315 118.215 120.400 0.217 0.000 2.378 126 D HA -0.191 nan 4.640 nan 0.000 0.227 126 D C 1.172 177.462 176.300 -0.016 0.000 1.012 126 D CA 1.756 55.792 54.000 0.059 0.000 0.905 126 D CB -1.125 39.737 40.800 0.103 0.000 0.895 126 D HN -0.207 8.562 8.370 0.316 -0.209 0.532 127 Q N -3.013 116.761 119.800 -0.044 0.000 2.319 127 Q HA 0.029 nan 4.340 nan 0.000 0.202 127 Q C -1.105 174.662 176.000 -0.390 0.000 0.896 127 Q CA 0.287 55.945 55.803 -0.242 0.000 0.942 127 Q CB 1.042 29.558 28.738 -0.370 0.000 1.083 127 Q HN -0.175 7.963 8.270 0.062 0.169 0.510 128 Y N -1.519 118.668 120.300 -0.188 0.000 2.341 128 Y HA 0.151 nan 4.550 nan 0.000 0.337 128 Y C 0.256 175.995 175.900 -0.269 0.000 1.014 128 Y CA -0.316 57.620 58.100 -0.272 0.000 1.111 128 Y CB 1.554 39.803 38.460 -0.351 0.000 1.194 128 Y HN -0.701 7.525 8.280 0.028 0.070 0.462 129 I N -0.470 120.028 120.570 -0.119 0.000 3.968 129 I HA 0.203 nan 4.170 nan 0.000 0.328 129 I C -0.600 175.464 176.117 -0.088 0.000 1.290 129 I CA -1.055 60.197 61.300 -0.080 0.000 1.163 129 I CB 0.598 38.567 38.000 -0.052 0.000 1.024 129 I HN 0.494 8.614 8.210 -0.148 0.000 0.413 130 A N -0.589 122.072 122.820 -0.265 0.000 2.589 130 A HA 0.342 nan 4.320 nan 0.000 0.296 130 A C -2.425 174.796 177.584 -0.605 0.000 1.062 130 A CA -0.020 51.860 52.037 -0.261 0.000 0.686 130 A CB 2.577 21.434 19.000 -0.239 0.000 1.282 130 A HN -0.824 7.074 8.150 -0.350 0.042 0.404 131 H N 0.524 119.617 119.070 0.038 0.000 2.860 131 H HA 0.644 nan 4.556 nan 0.000 0.312 131 H C -1.438 174.054 175.328 0.274 0.000 0.995 131 H CA -1.312 54.801 56.048 0.108 0.000 1.311 131 H CB 1.564 31.467 29.762 0.235 0.000 1.478 131 H HN 0.589 8.997 8.280 0.213 0.000 0.508 132 W N 1.944 123.310 121.300 0.109 0.000 2.516 132 W HA 0.674 nan 4.660 nan 0.000 0.343 132 W C -1.297 175.264 176.519 0.070 0.000 1.094 132 W CA -2.654 54.728 57.345 0.061 0.000 1.250 132 W CB 2.075 31.541 29.460 0.010 0.000 1.308 132 W HN 1.219 9.345 8.180 0.098 0.113 0.588 133 I N 1.002 121.730 120.570 0.265 0.000 2.447 133 I HA 0.525 nan 4.170 nan 0.000 0.287 133 I C -1.237 174.850 176.117 -0.050 0.000 1.023 133 I CA -1.768 59.599 61.300 0.113 0.000 1.083 133 I CB 2.007 40.053 38.000 0.076 0.000 1.245 133 I HN 0.891 9.242 8.210 0.236 0.000 0.434 134 I N 7.440 127.944 120.570 -0.110 0.000 2.297 134 I HA 0.286 nan 4.170 nan 0.000 0.291 134 I C -1.241 174.542 176.117 -0.556 0.000 1.033 134 I CA -0.846 60.267 61.300 -0.311 0.000 1.253 134 I CB 0.108 38.062 38.000 -0.078 0.000 1.396 134 I HN 0.361 8.575 8.210 0.007 0.000 0.476 135 G N 6.368 114.414 108.800 -1.256 0.000 2.379 135 G HA2 0.612 nan 3.960 nan 0.000 0.327 135 G HA3 0.612 nan 3.960 nan 0.000 0.327 135 G C -2.525 171.876 174.900 -0.833 0.000 1.145 135 G CA -1.627 42.754 45.100 -1.198 0.000 0.905 135 G HN 0.315 7.588 8.290 -1.695 0.000 0.466 136 Y N 3.438 123.614 120.300 -0.207 0.000 2.364 136 Y HA 0.508 nan 4.550 nan 0.000 0.340 136 Y C -1.394 174.515 175.900 0.016 0.000 0.975 136 Y CA -0.771 57.185 58.100 -0.240 0.000 1.089 136 Y CB 3.261 41.388 38.460 -0.556 0.000 1.192 136 Y HN 0.401 8.800 8.280 0.197 0.000 0.454 137 V N 3.049 123.027 119.914 0.106 0.000 2.487 137 V HA 0.670 nan 4.120 nan 0.000 0.298 137 V C -1.865 174.298 176.094 0.114 0.000 1.028 137 V CA -1.749 60.612 62.300 0.101 0.000 0.860 137 V CB 1.585 33.432 31.823 0.041 0.000 0.991 137 V HN 0.836 9.013 8.190 -0.023 0.000 0.427 138 Y N 3.861 124.234 120.300 0.121 0.000 2.499 138 Y HA 0.557 nan 4.550 nan 0.000 0.347 138 Y C -2.082 173.930 175.900 0.187 0.000 0.987 138 Y CA -2.921 55.271 58.100 0.153 0.000 1.044 138 Y CB 3.017 41.624 38.460 0.245 0.000 1.245 138 Y HN 0.021 8.252 8.280 -0.081 0.000 0.461 139 T N 5.017 119.720 114.554 0.248 0.000 2.743 139 T HA 0.172 nan 4.350 nan 0.000 0.293 139 T C -0.561 174.330 174.700 0.319 0.000 0.945 139 T CA 0.009 62.213 62.100 0.173 0.000 1.030 139 T CB 0.059 69.008 68.868 0.135 0.000 0.912 139 T HN 0.465 8.899 8.240 0.322 0.000 0.483 140 R N 8.841 129.494 120.500 0.254 0.000 2.570 140 R HA 0.175 nan 4.340 nan 0.000 0.277 140 R C -1.507 174.903 176.300 0.184 0.000 1.039 140 R CA 1.509 57.776 56.100 0.279 0.000 1.065 140 R CB 0.483 30.864 30.300 0.135 0.000 0.964 140 R HN 0.037 8.423 8.270 0.194 0.000 0.428 147 S N 2.420 118.181 115.700 0.102 0.000 2.595 147 S HA -0.110 nan 4.470 nan 0.000 0.235 147 S C 0.377 175.039 174.600 0.104 0.000 0.974 147 S CA 1.918 60.179 58.200 0.102 0.000 0.942 147 S CB -0.085 63.133 63.200 0.030 0.000 0.766 147 S HN 0.156 8.502 8.310 0.060 0.000 0.536 148 L N -1.852 119.420 121.223 0.082 0.000 2.585 148 L HA 0.213 nan 4.340 nan 0.000 0.226 148 L C -0.150 176.749 176.870 0.048 0.000 1.113 148 L CA 0.438 55.313 54.840 0.058 0.000 0.876 148 L CB -0.152 41.925 42.059 0.030 0.000 1.072 148 L HN -0.174 8.078 8.230 0.071 0.021 0.468 149 K N -2.143 118.277 120.400 0.033 0.000 2.185 149 K HA 0.434 nan 4.320 nan 0.000 0.240 149 K C -0.956 175.597 176.600 -0.078 0.000 0.983 149 K CA -1.462 54.779 56.287 -0.076 0.000 0.873 149 K CB 1.350 33.720 32.500 -0.216 0.000 1.118 149 K HN -0.342 7.909 8.250 0.080 0.047 0.441 150 T N -4.614 109.830 114.554 -0.183 0.000 2.922 150 T HA 0.372 nan 4.350 nan 0.000 0.285 150 T C -1.329 173.207 174.700 -0.273 0.000 1.005 150 T CA -1.104 60.874 62.100 -0.203 0.000 1.061 150 T CB 0.846 69.474 68.868 -0.401 0.000 1.007 150 T HN -0.079 8.047 8.240 -0.190 0.000 0.502 151 Y N 0.408 120.592 120.300 -0.193 0.000 2.633 151 Y HA 0.381 nan 4.550 nan 0.000 0.339 151 Y C -1.037 174.790 175.900 -0.120 0.000 1.045 151 Y CA -1.833 56.193 58.100 -0.123 0.000 1.098 151 Y CB 4.343 42.751 38.460 -0.087 0.000 1.296 151 Y HN 0.727 9.069 8.280 0.104 0.000 0.494 152 N N 0.023 118.780 118.700 0.096 0.000 2.432 152 N HA 0.631 nan 4.740 nan 0.000 0.292 152 N C 1.769 177.307 175.510 0.047 0.000 1.193 152 N CA -1.081 51.989 53.050 0.033 0.000 0.878 152 N CB 3.061 41.551 38.487 0.005 0.000 1.252 152 N HN -0.261 8.415 8.380 0.135 -0.215 0.520 153 I N -0.568 120.018 120.570 0.026 0.000 2.300 153 I HA -0.473 nan 4.170 nan 0.000 0.252 153 I C 0.312 176.443 176.117 0.024 0.000 1.119 153 I CA 3.702 65.016 61.300 0.023 0.000 1.384 153 I CB -1.469 36.542 38.000 0.019 0.000 1.062 153 I HN 0.050 8.270 8.210 0.017 0.000 0.426 154 N N -1.294 117.421 118.700 0.025 0.000 2.609 154 N HA -0.230 nan 4.740 nan 0.000 0.190 154 N C 0.058 175.588 175.510 0.034 0.000 1.157 154 N CA 1.669 54.733 53.050 0.023 0.000 0.918 154 N CB -0.934 37.563 38.487 0.017 0.000 0.978 154 N HN 0.077 8.440 8.380 0.023 0.030 0.448 155 E N -2.290 117.941 120.200 0.052 0.000 2.810 155 E HA 0.222 nan 4.350 nan 0.000 0.214 155 E C 0.381 176.989 176.600 0.014 0.000 0.980 155 E CA -1.134 55.309 56.400 0.072 0.000 1.159 155 E CB 0.485 30.301 29.700 0.192 0.000 1.047 155 E HN -0.003 8.182 8.360 0.053 0.207 0.484 156 L N -0.250 120.968 121.223 -0.008 0.000 2.034 156 L HA -0.446 nan 4.340 nan 0.000 0.217 156 L C 0.491 177.316 176.870 -0.075 0.000 1.077 156 L CA 3.641 58.453 54.840 -0.047 0.000 0.769 156 L CB -0.361 41.690 42.059 -0.013 0.000 0.890 156 L HN -0.610 7.626 8.230 0.010 0.000 0.435 157 N N -7.272 111.401 118.700 -0.046 0.000 2.362 157 N HA -0.079 nan 4.740 nan 0.000 0.204 157 N C 0.352 175.827 175.510 -0.058 0.000 1.166 157 N CA 0.466 53.485 53.050 -0.052 0.000 0.831 157 N CB -1.388 37.082 38.487 -0.029 0.000 1.008 157 N HN 0.010 8.365 8.380 -0.024 0.010 0.472 158 E N -1.272 118.883 120.200 -0.075 0.000 2.290 158 E HA 0.023 nan 4.350 nan 0.000 0.199 158 E C 0.198 176.703 176.600 -0.159 0.000 0.912 158 E CA 0.361 56.734 56.400 -0.044 0.000 0.924 158 E CB 1.682 31.426 29.700 0.074 0.000 0.901 158 E HN 0.044 8.130 8.360 -0.096 0.217 0.487 159 I N 3.096 123.429 120.570 -0.396 0.000 2.668 159 I HA -0.133 nan 4.170 nan 0.000 0.285 159 I C -1.362 174.561 176.117 -0.324 0.000 1.168 159 I CA -1.288 59.626 61.300 -0.644 0.000 1.424 159 I CB -0.275 37.286 38.000 -0.733 0.000 1.377 159 I HN -0.823 7.184 8.210 -0.339 0.000 0.560 160 P HA 0.118 nan 4.420 nan 0.000 0.278 160 P C -1.354 175.814 177.300 -0.220 0.000 1.238 160 P CA -0.722 62.272 63.100 -0.178 0.000 0.794 160 P CB 0.454 32.090 31.700 -0.106 0.000 0.955 161 K N 1.151 121.387 120.400 -0.273 0.000 2.130 161 K HA 0.306 nan 4.320 nan 0.000 0.268 161 K C -0.912 175.455 176.600 -0.389 0.000 0.983 161 K CA -2.377 53.646 56.287 -0.440 0.000 0.893 161 K CB 0.455 32.520 32.500 -0.726 0.000 1.066 161 K HN 0.102 8.206 8.250 -0.243 0.000 0.450 162 P HA 0.146 nan 4.420 nan 0.000 0.258 162 P C -2.332 174.955 177.300 -0.021 0.000 1.416 162 P CA 0.100 63.112 63.100 -0.147 0.000 0.927 162 P CB 0.362 32.011 31.700 -0.085 0.000 1.444 163 Y N -7.726 112.578 120.300 0.007 0.000 2.534 163 Y HA 0.329 nan 4.550 nan 0.000 0.345 163 Y C -1.726 174.231 175.900 0.094 0.000 1.031 163 Y CA -2.609 55.559 58.100 0.113 0.000 1.022 163 Y CB 1.692 40.212 38.460 0.100 0.000 1.292 163 Y HN -0.713 7.064 8.280 -0.702 0.081 0.459 164 K N 2.733 123.313 120.400 0.300 0.000 2.308 164 K HA 0.091 nan 4.320 nan 0.000 0.197 164 K C 0.218 176.938 176.600 0.199 0.000 1.049 164 K CA 0.070 56.462 56.287 0.175 0.000 0.991 164 K CB 1.728 34.299 32.500 0.117 0.000 0.836 164 K HN 0.815 9.172 8.250 0.364 0.112 0.500 165 G N -0.841 108.110 108.800 0.252 0.000 3.332 165 G HA2 0.055 nan 3.960 nan 0.000 0.300 165 G HA3 0.055 nan 3.960 nan 0.000 0.300 165 G C -1.806 173.149 174.900 0.092 0.000 2.973 165 G CA 0.020 45.208 45.100 0.146 0.000 0.684 165 G HN -0.489 7.998 8.290 0.329 0.000 0.317 166 V N 0.707 120.668 119.914 0.079 0.000 2.599 166 V HA -0.026 nan 4.120 nan 0.000 0.300 166 V C -0.055 175.968 176.094 -0.118 0.000 1.034 166 V CA 0.741 63.021 62.300 -0.033 0.000 1.115 166 V CB -0.431 31.304 31.823 -0.147 0.000 0.934 166 V HN 0.025 8.293 8.190 0.129 0.000 0.485 167 K N 5.718 126.010 120.400 -0.179 0.000 2.375 167 K HA 0.609 nan 4.320 nan 0.000 0.249 167 K C -2.499 173.960 176.600 -0.233 0.000 0.942 167 K CA -1.194 54.918 56.287 -0.291 0.000 0.806 167 K CB 3.868 35.951 32.500 -0.695 0.000 1.227 167 K HN 0.449 8.617 8.250 -0.137 0.000 0.430 168 V N 1.150 120.984 119.914 -0.132 0.000 2.925 168 V HA 0.889 nan 4.120 nan 0.000 0.311 168 V C -2.300 173.844 176.094 0.084 0.000 1.104 168 V CA -2.525 59.587 62.300 -0.314 0.000 0.954 168 V CB 3.453 34.901 31.823 -0.625 0.000 1.022 168 V HN 0.406 8.598 8.190 0.005 0.000 0.427 169 F N 3.922 123.834 119.950 -0.064 0.000 2.662 169 F HA 0.637 nan 4.527 nan 0.000 0.312 169 F C -3.245 172.457 175.800 -0.163 0.000 1.113 169 F CA -2.445 55.518 58.000 -0.062 0.000 0.951 169 F CB 2.456 41.406 39.000 -0.083 0.000 1.344 169 F HN 0.094 7.906 8.300 -0.814 0.000 0.462 170 L N 0.187 121.481 121.223 0.118 0.000 2.385 170 L HA 0.667 nan 4.340 nan 0.000 0.273 170 L C -2.276 174.603 176.870 0.016 0.000 0.990 170 L CA -0.951 53.869 54.840 -0.032 0.000 0.821 170 L CB 2.952 44.883 42.059 -0.213 0.000 1.279 170 L HN 0.040 8.355 8.230 0.141 0.000 0.412 171 Q N 4.243 124.057 119.800 0.025 0.000 2.575 171 Q HA 0.273 nan 4.340 nan 0.000 0.290 171 Q C -2.642 173.327 176.000 -0.052 0.000 0.963 171 Q CA -1.127 54.634 55.803 -0.071 0.000 0.783 171 Q CB 4.400 33.119 28.738 -0.033 0.000 1.467 171 Q HN 0.376 8.682 8.270 0.059 0.000 0.402 172 D N 1.562 121.883 120.400 -0.131 0.000 2.372 172 D HA 0.130 nan 4.640 nan 0.000 0.243 172 D C 0.432 176.660 176.300 -0.120 0.000 1.121 172 D CA 1.803 55.787 54.000 -0.027 0.000 0.898 172 D CB 0.899 41.593 40.800 -0.177 0.000 1.202 172 D HN 0.227 8.458 8.370 -0.231 0.000 0.428 173 K N 4.817 125.232 120.400 0.025 0.000 1.991 173 K HA -0.329 nan 4.320 nan 0.000 0.212 173 K C 1.554 177.947 176.600 -0.345 0.000 1.049 173 K CA 4.188 60.434 56.287 -0.067 0.000 0.932 173 K CB 0.290 32.817 32.500 0.045 0.000 0.717 173 K HN 0.485 8.853 8.250 0.197 0.000 0.441 174 W N -5.146 115.785 121.300 -0.614 0.000 2.341 174 W HA -0.274 nan 4.660 nan 0.000 0.283 174 W C 0.645 176.987 176.519 -0.295 0.000 1.215 174 W CA 1.680 58.470 57.345 -0.926 0.000 1.211 174 W CB -1.110 27.959 29.460 -0.651 0.000 1.131 174 W HN -0.132 7.971 8.180 -0.128 0.000 0.552 175 V N -0.916 118.427 119.914 -0.952 0.000 2.453 175 V HA -0.366 nan 4.120 nan 0.000 0.247 175 V C 1.097 176.970 176.094 -0.368 0.000 1.048 175 V CA 2.993 64.759 62.300 -0.890 0.000 1.049 175 V CB -0.601 30.648 31.823 -0.955 0.000 0.672 175 V HN -0.895 6.551 8.190 -1.009 0.139 0.457 176 I N -8.646 111.775 120.570 -0.248 0.000 3.860 176 I HA 0.245 nan 4.170 nan 0.000 0.319 176 I C -0.260 175.890 176.117 0.055 0.000 1.279 176 I CA -0.502 60.726 61.300 -0.119 0.000 1.220 176 I CB 0.383 38.398 38.000 0.025 0.000 1.027 176 I HN -0.680 7.366 8.210 -0.273 0.000 0.428 177 A N 0.320 123.201 122.820 0.102 0.000 2.520 177 A HA -0.025 nan 4.320 nan 0.000 0.235 177 A C -0.741 177.116 177.584 0.455 0.000 1.065 177 A CA 1.126 53.337 52.037 0.290 0.000 0.764 177 A CB 0.160 19.360 19.000 0.333 0.000 1.002 177 A HN -0.485 7.653 8.150 -0.019 0.000 0.502 178 G N -0.490 108.588 108.800 0.463 0.000 2.938 178 G HA2 0.259 nan 3.960 nan 0.000 0.258 178 G HA3 0.259 nan 3.960 nan 0.000 0.258 178 G C -1.563 173.608 174.900 0.452 0.000 1.356 178 G CA -1.259 44.035 45.100 0.324 0.000 1.052 178 G HN 0.076 8.620 8.290 0.423 0.000 0.550 179 D N -3.200 117.264 120.400 0.107 0.000 2.398 179 D HA 0.032 nan 4.640 nan 0.000 0.210 179 D C -0.851 175.546 176.300 0.161 0.000 1.094 179 D CA 0.022 53.936 54.000 -0.142 0.000 0.839 179 D CB 0.230 40.760 40.800 -0.451 0.000 0.963 179 D HN 0.188 8.590 8.370 0.053 0.000 0.506 180 L N -1.778 119.633 121.223 0.313 0.000 2.334 180 L HA 0.544 nan 4.340 nan 0.000 0.273 180 L C -0.672 176.461 176.870 0.437 0.000 1.013 180 L CA -1.757 53.288 54.840 0.342 0.000 0.816 180 L CB 3.106 45.302 42.059 0.230 0.000 1.278 180 L HN -0.804 7.614 8.230 0.313 0.000 0.431 181 A N 1.503 124.585 122.820 0.437 0.000 2.483 181 A HA -0.088 nan 4.320 nan 0.000 0.238 181 A C 0.117 177.832 177.584 0.219 0.000 1.070 181 A CA 0.617 52.871 52.037 0.362 0.000 0.770 181 A CB 0.166 19.446 19.000 0.466 0.000 1.008 181 A HN 0.027 8.472 8.150 0.491 0.000 0.497 182 G N -0.057 108.824 108.800 0.136 0.000 2.603 182 G HA2 -0.072 nan 3.960 nan 0.000 0.214 182 G HA3 -0.072 nan 3.960 nan 0.000 0.214 182 G C -0.796 174.160 174.900 0.092 0.000 1.140 182 G CA 0.303 45.461 45.100 0.097 0.000 0.800 182 G HN 0.494 8.681 8.290 0.095 0.161 0.533 183 S N -2.353 113.415 115.700 0.113 0.000 2.570 183 S HA 0.237 nan 4.470 nan 0.000 0.270 183 S C 0.283 174.959 174.600 0.126 0.000 1.149 183 S CA -1.169 57.087 58.200 0.094 0.000 0.837 183 S CB 2.177 65.411 63.200 0.056 0.000 1.124 183 S HN -0.853 7.545 8.310 0.146 0.000 0.465 184 G N 1.327 110.186 108.800 0.098 0.000 2.695 184 G HA2 -0.064 nan 3.960 nan 0.000 0.219 184 G HA3 -0.064 nan 3.960 nan 0.000 0.219 184 G C 0.837 175.776 174.900 0.066 0.000 1.295 184 G CA 1.184 46.347 45.100 0.105 0.000 0.882 184 G HN 0.736 9.071 8.290 0.075 0.000 0.570 185 N N -0.780 117.943 118.700 0.038 0.000 2.272 185 N HA -0.152 nan 4.740 nan 0.000 0.185 185 N C 0.386 175.890 175.510 -0.011 0.000 1.014 185 N CA 1.680 54.739 53.050 0.015 0.000 0.870 185 N CB -1.142 37.352 38.487 0.012 0.000 0.975 185 N HN 0.170 8.574 8.380 0.040 0.000 0.433 186 T N -8.433 106.112 114.554 -0.015 0.000 3.186 186 T HA 0.087 nan 4.350 nan 0.000 0.257 186 T C 0.180 174.807 174.700 -0.122 0.000 1.029 186 T CA -0.863 61.205 62.100 -0.053 0.000 0.916 186 T CB -0.808 68.042 68.868 -0.029 0.000 1.041 186 T HN -0.702 7.517 8.240 0.007 0.025 0.562 187 T N 0.195 114.674 114.554 -0.125 0.000 3.290 187 T HA -0.526 nan 4.350 nan 0.000 0.422 187 T C -0.471 173.983 174.700 -0.409 0.000 0.771 187 T CA 0.584 62.496 62.100 -0.313 0.000 2.100 187 T CB -2.613 65.847 68.868 -0.681 0.000 1.676 187 T HN 0.090 8.113 8.240 -0.046 0.190 0.613 188 N N -0.206 118.453 118.700 -0.068 0.000 2.492 188 N HA 0.622 nan 4.740 nan 0.000 0.289 188 N C -0.026 175.471 175.510 -0.021 0.000 1.133 188 N CA -0.668 52.342 53.050 -0.066 0.000 0.961 188 N CB 2.902 41.377 38.487 -0.021 0.000 1.186 188 N HN -0.732 7.666 8.380 0.030 0.000 0.493 189 I N 1.926 122.346 120.570 -0.250 0.000 2.416 189 I HA 0.062 nan 4.170 nan 0.000 0.288 189 I C -0.872 175.085 176.117 -0.266 0.000 1.051 189 I CA 0.330 61.213 61.300 -0.695 0.000 1.375 189 I CB 0.606 38.090 38.000 -0.859 0.000 1.407 189 I HN 0.853 8.826 8.210 -0.224 0.103 0.516 190 G N 5.442 114.167 108.800 -0.127 0.000 2.377 190 G HA2 0.488 nan 3.960 nan 0.000 0.299 190 G HA3 0.488 nan 3.960 nan 0.000 0.299 190 G C -1.441 173.557 174.900 0.163 0.000 1.150 190 G CA -1.373 43.779 45.100 0.085 0.000 0.847 190 G HN -0.170 8.022 8.290 -0.162 0.000 0.501 191 S N 4.266 120.110 115.700 0.239 0.000 2.652 191 S HA 0.707 nan 4.470 nan 0.000 0.267 191 S C 1.050 175.828 174.600 0.297 0.000 1.201 191 S CA -0.825 57.566 58.200 0.319 0.000 0.996 191 S CB 1.866 65.375 63.200 0.516 0.000 1.054 191 S HN 0.130 8.590 8.310 0.250 0.000 0.561 192 I N -5.500 115.212 120.570 0.236 0.000 2.938 192 I HA -0.005 nan 4.170 nan 0.000 0.285 192 I C -0.509 175.767 176.117 0.265 0.000 1.182 192 I CA 0.186 61.553 61.300 0.113 0.000 1.388 192 I CB 0.400 38.314 38.000 -0.144 0.000 1.390 192 I HN 0.105 8.446 8.210 0.218 0.000 0.600 193 H N 5.080 124.191 119.070 0.069 0.000 2.638 193 H HA 0.429 nan 4.556 nan 0.000 0.303 193 H C -1.939 173.392 175.328 0.005 0.000 1.034 193 H CA -1.157 54.944 56.048 0.089 0.000 1.225 193 H CB 0.112 29.897 29.762 0.038 0.000 1.394 193 H HN 0.146 8.526 8.280 0.167 0.000 0.477 194 A N 5.483 128.270 122.820 -0.056 0.000 2.573 194 A HA 0.361 nan 4.320 nan 0.000 0.310 194 A C -2.092 175.485 177.584 -0.012 0.000 1.142 194 A CA -0.332 51.572 52.037 -0.222 0.000 0.620 194 A CB 2.358 21.185 19.000 -0.288 0.000 1.382 194 A HN 0.613 8.911 8.150 0.248 0.000 0.545 195 H N -0.537 118.561 119.070 0.046 0.000 2.551 195 H HA 0.323 nan 4.556 nan 0.000 0.358 195 H C 1.249 176.746 175.328 0.282 0.000 1.151 195 H CA -0.876 55.250 56.048 0.130 0.000 1.374 195 H CB 1.314 31.106 29.762 0.051 0.000 1.473 195 H HN 0.015 8.339 8.280 -0.187 -0.157 0.574 196 Y N 6.200 126.712 120.300 0.354 0.000 2.241 196 Y HA -0.528 nan 4.550 nan 0.000 0.286 196 Y C 0.101 176.127 175.900 0.210 0.000 1.166 196 Y CA 4.254 62.546 58.100 0.320 0.000 1.203 196 Y CB 0.024 38.602 38.460 0.197 0.000 0.977 196 Y HN 0.438 9.029 8.280 0.519 0.000 0.529 197 K N -2.631 117.773 120.400 0.007 0.000 2.097 197 K HA -0.378 nan 4.320 nan 0.000 0.206 197 K C 1.666 178.134 176.600 -0.220 0.000 1.049 197 K CA 2.767 58.966 56.287 -0.148 0.000 0.933 197 K CB -1.249 31.245 32.500 -0.009 0.000 0.717 197 K HN 0.232 8.592 8.250 0.221 0.023 0.442 198 D N -0.998 119.293 120.400 -0.180 0.000 2.264 198 D HA -0.126 nan 4.640 nan 0.000 0.208 198 D C 2.117 178.101 176.300 -0.527 0.000 0.966 198 D CA 2.993 56.798 54.000 -0.325 0.000 0.864 198 D CB -0.296 40.296 40.800 -0.347 0.000 0.933 198 D HN -0.228 7.988 8.370 -0.053 0.123 0.499 199 F N -1.320 118.326 119.950 -0.507 0.000 2.187 199 F HA -0.179 nan 4.527 nan 0.000 0.295 199 F C 1.097 176.399 175.800 -0.829 0.000 1.091 199 F CA 3.264 60.770 58.000 -0.824 0.000 1.308 199 F CB 0.161 38.335 39.000 -1.377 0.000 1.030 199 F HN -0.873 7.127 8.300 -0.255 0.147 0.487 200 V N -2.292 117.268 119.914 -0.590 0.000 2.261 200 V HA -0.322 nan 4.120 nan 0.000 0.246 200 V C 1.054 176.963 176.094 -0.309 0.000 1.047 200 V CA 3.363 65.407 62.300 -0.428 0.000 1.015 200 V CB -0.504 31.061 31.823 -0.431 0.000 0.642 200 V HN -0.530 7.282 8.190 -0.631 0.000 0.446 201 E N -3.692 116.336 120.200 -0.288 0.000 2.204 201 E HA -0.172 nan 4.350 nan 0.000 0.194 201 E C 1.056 177.513 176.600 -0.238 0.000 0.989 201 E CA 0.786 57.052 56.400 -0.224 0.000 0.824 201 E CB 0.767 30.355 29.700 -0.187 0.000 0.756 201 E HN 0.311 8.372 8.360 -0.310 0.112 0.477 202 G N -1.556 107.060 108.800 -0.307 0.000 2.140 202 G HA2 -0.308 nan 3.960 nan 0.000 0.211 202 G HA3 -0.308 nan 3.960 nan 0.000 0.211 202 G C 0.082 174.808 174.900 -0.291 0.000 1.013 202 G CA -0.078 44.830 45.100 -0.321 0.000 0.705 202 G HN -0.278 7.676 8.290 -0.360 0.120 0.508 203 K N 1.176 121.401 120.400 -0.291 0.000 2.199 203 K HA -0.034 nan 4.320 nan 0.000 0.226 203 K C 0.104 176.548 176.600 -0.260 0.000 1.237 203 K CA -0.963 55.180 56.287 -0.239 0.000 1.170 203 K CB -2.280 30.085 32.500 -0.225 0.000 1.418 203 K HN -0.254 7.799 8.250 -0.328 0.000 0.255 204 G N 0.568 109.237 108.800 -0.219 0.000 2.641 204 G HA2 0.350 nan 3.960 nan 0.000 0.239 204 G HA3 0.350 nan 3.960 nan 0.000 0.239 204 G C -0.952 173.874 174.900 -0.123 0.000 1.402 204 G CA -0.935 44.058 45.100 -0.179 0.000 1.046 204 G HN -0.130 8.000 8.290 -0.203 0.038 0.565 205 I N -6.282 114.221 120.570 -0.111 0.000 4.433 205 I HA 0.255 nan 4.170 nan 0.000 0.322 205 I C -0.482 175.519 176.117 -0.193 0.000 1.284 205 I CA 0.090 61.260 61.300 -0.217 0.000 1.269 205 I CB 1.468 39.221 38.000 -0.412 0.000 1.219 205 I HN 0.153 8.332 8.210 -0.051 0.000 0.436 206 F N 0.312 120.348 119.950 0.143 0.000 2.429 206 F HA -0.136 nan 4.527 nan 0.000 0.348 206 F C 0.093 176.083 175.800 0.317 0.000 1.109 206 F CA 0.992 59.134 58.000 0.236 0.000 1.232 206 F CB 0.570 39.794 39.000 0.374 0.000 1.157 206 F HN -0.607 7.851 8.300 0.264 0.000 0.564 207 D N 2.000 122.636 120.400 0.394 0.000 2.194 207 D HA 0.012 nan 4.640 nan 0.000 0.204 207 D C -0.237 176.212 176.300 0.248 0.000 0.964 207 D CA 2.139 56.311 54.000 0.286 0.000 0.846 207 D CB 1.071 41.981 40.800 0.183 0.000 0.962 207 D HN 0.472 9.467 8.370 0.369 -0.404 0.490 208 S N -3.809 111.945 115.700 0.090 0.000 2.671 208 S HA 0.271 nan 4.470 nan 0.000 0.277 208 S C -0.788 173.368 174.600 -0.740 0.000 1.165 208 S CA -1.569 56.391 58.200 -0.400 0.000 0.822 208 S CB 2.830 65.921 63.200 -0.182 0.000 1.150 208 S HN -0.926 7.510 8.310 0.211 0.000 0.479 209 E N -0.118 119.353 120.200 -1.215 0.000 2.427 209 E HA -0.188 nan 4.350 nan 0.000 0.196 209 E C 0.993 177.479 176.600 -0.191 0.000 1.028 209 E CA 2.456 58.313 56.400 -0.905 0.000 0.864 209 E CB -0.103 28.982 29.700 -1.025 0.000 0.813 209 E HN 0.651 8.296 8.360 -1.193 0.000 0.514 210 D N -0.946 119.359 120.400 -0.159 0.000 2.213 210 D HA -0.151 nan 4.640 nan 0.000 0.205 210 D C 1.823 178.147 176.300 0.039 0.000 0.961 210 D CA 3.446 57.437 54.000 -0.016 0.000 0.853 210 D CB 0.043 40.840 40.800 -0.006 0.000 0.967 210 D HN -0.678 7.496 8.370 -0.244 0.049 0.496 211 E N 1.163 121.401 120.200 0.062 0.000 2.028 211 E HA -0.284 nan 4.350 nan 0.000 0.191 211 E C 1.674 178.258 176.600 -0.026 0.000 0.988 211 E CA 2.783 59.279 56.400 0.161 0.000 0.799 211 E CB 0.030 29.925 29.700 0.325 0.000 0.755 211 E HN -0.697 7.570 8.360 0.011 0.100 0.447 212 F N 0.294 120.029 119.950 -0.358 0.000 2.091 212 F HA -0.400 nan 4.527 nan 0.000 0.299 212 F C 1.380 177.019 175.800 -0.268 0.000 1.103 212 F CA 3.498 60.979 58.000 -0.864 0.000 1.228 212 F CB 0.014 38.666 39.000 -0.580 0.000 0.984 212 F HN -0.545 7.789 8.300 0.057 0.000 0.477 213 L N -2.693 118.276 121.223 -0.423 0.000 2.083 213 L HA -0.488 nan 4.340 nan 0.000 0.209 213 L C 1.980 178.736 176.870 -0.191 0.000 1.083 213 L CA 2.795 57.405 54.840 -0.383 0.000 0.752 213 L CB -0.724 41.321 42.059 -0.023 0.000 0.899 213 L HN -0.633 7.581 8.230 -0.027 0.000 0.433 214 D N -0.576 119.781 120.400 -0.070 0.000 2.123 214 D HA -0.291 nan 4.640 nan 0.000 0.200 214 D C 2.115 178.418 176.300 0.005 0.000 0.976 214 D CA 3.257 57.296 54.000 0.065 0.000 0.831 214 D CB 0.126 41.068 40.800 0.238 0.000 0.974 214 D HN -0.517 7.735 8.370 -0.053 0.086 0.469 215 Y N 0.221 120.267 120.300 -0.424 0.000 2.128 215 Y HA -0.430 nan 4.550 nan 0.000 0.284 215 Y C 1.967 177.596 175.900 -0.451 0.000 1.154 215 Y CA 3.802 61.502 58.100 -0.667 0.000 1.149 215 Y CB 0.167 38.122 38.460 -0.841 0.000 0.976 215 Y HN -0.075 8.054 8.280 -0.251 0.000 0.505 216 W N -3.476 117.733 121.300 -0.152 0.000 2.584 216 W HA -0.263 nan 4.660 nan 0.000 0.264 216 W C 1.836 178.243 176.519 -0.186 0.000 1.264 216 W CA 3.469 60.665 57.345 -0.248 0.000 1.306 216 W CB -0.005 29.177 29.460 -0.464 0.000 1.110 216 W HN -0.172 7.865 8.180 -0.237 0.000 0.606 217 R N -3.914 116.587 120.500 0.002 0.000 2.236 217 R HA -0.233 nan 4.340 nan 0.000 0.208 217 R C 0.835 177.161 176.300 0.043 0.000 1.036 217 R CA 2.489 58.602 56.100 0.023 0.000 1.001 217 R CB -0.191 30.120 30.300 0.018 0.000 0.896 217 R HN -0.164 8.079 8.270 -0.046 0.000 0.464 218 N N -4.283 114.430 118.700 0.022 0.000 2.159 218 N HA 0.108 nan 4.740 nan 0.000 0.217 218 N C -1.141 174.194 175.510 -0.293 0.000 1.223 218 N CA -0.320 52.716 53.050 -0.024 0.000 0.896 218 N CB 2.439 41.019 38.487 0.155 0.000 1.064 218 N HN -0.725 7.601 8.380 -0.005 0.051 0.518 219 Y N 3.035 123.034 120.300 -0.502 0.000 2.569 219 Y HA -0.293 nan 4.550 nan 0.000 0.332 219 Y C -1.290 174.298 175.900 -0.520 0.000 1.120 219 Y CA 0.822 58.454 58.100 -0.780 0.000 1.416 219 Y CB 0.308 38.253 38.460 -0.858 0.000 1.210 219 Y HN -0.767 7.437 8.280 -0.127 0.000 0.528 220 E N 7.289 127.005 120.200 -0.807 0.000 2.366 220 E HA -0.017 nan 4.350 nan 0.000 0.266 220 E C 1.198 177.597 176.600 -0.336 0.000 1.051 220 E CA -0.055 56.063 56.400 -0.470 0.000 0.884 220 E CB 0.890 30.310 29.700 -0.466 0.000 1.006 220 E HN 0.347 8.024 8.360 -1.139 0.000 0.417 221 R N 0.665 121.140 120.500 -0.042 0.000 2.193 221 R HA -0.175 nan 4.340 nan 0.000 0.229 221 R C -0.459 175.863 176.300 0.037 0.000 1.110 221 R CA 2.479 58.653 56.100 0.123 0.000 0.988 221 R CB 0.180 30.553 30.300 0.122 0.000 0.871 221 R HN 0.350 8.596 8.270 -0.039 0.000 0.458 222 T N -8.353 106.149 114.554 -0.087 0.000 2.903 222 T HA 0.242 nan 4.350 nan 0.000 0.299 222 T C 0.396 175.007 174.700 -0.148 0.000 1.093 222 T CA -2.296 59.758 62.100 -0.077 0.000 1.002 222 T CB 2.928 71.768 68.868 -0.047 0.000 1.127 222 T HN -0.796 7.315 8.240 -0.150 0.039 0.488 223 S N 2.052 117.691 115.700 -0.102 0.000 2.372 223 S HA -0.582 nan 4.470 nan 0.000 0.227 223 S C 1.633 176.160 174.600 -0.122 0.000 1.044 223 S CA 3.992 62.125 58.200 -0.111 0.000 1.050 223 S CB -0.122 63.044 63.200 -0.056 0.000 0.901 223 S HN 0.521 8.798 8.310 -0.055 0.000 0.447 224 Q N -0.113 119.631 119.800 -0.092 0.000 2.061 224 Q HA -0.249 nan 4.340 nan 0.000 0.204 224 Q C 2.071 178.003 176.000 -0.113 0.000 0.984 224 Q CA 2.905 58.657 55.803 -0.084 0.000 0.846 224 Q CB -0.268 28.433 28.738 -0.060 0.000 0.902 224 Q HN -0.041 8.176 8.270 -0.075 0.009 0.421 225 L N -4.230 116.908 121.223 -0.143 0.000 2.313 225 L HA -0.136 nan 4.340 nan 0.000 0.214 225 L C 2.217 178.928 176.870 -0.264 0.000 1.119 225 L CA 1.775 56.509 54.840 -0.176 0.000 0.809 225 L CB -0.165 41.789 42.059 -0.174 0.000 0.933 225 L HN -0.788 7.360 8.230 -0.137 0.000 0.449 226 R N -2.950 117.362 120.500 -0.313 0.000 2.313 226 R HA -0.074 nan 4.340 nan 0.000 0.199 226 R C 1.731 177.862 176.300 -0.282 0.000 0.958 226 R CA 1.825 57.673 56.100 -0.420 0.000 1.047 226 R CB -0.474 29.521 30.300 -0.509 0.000 0.955 226 R HN -0.038 7.937 8.270 -0.270 0.133 0.481 227 N N -0.489 118.099 118.700 -0.187 0.000 2.106 227 N HA -0.173 nan 4.740 nan 0.000 0.188 227 N C 0.598 176.044 175.510 -0.106 0.000 1.029 227 N CA 2.680 55.659 53.050 -0.119 0.000 0.848 227 N CB -0.016 38.421 38.487 -0.083 0.000 1.007 227 N HN -0.383 7.716 8.380 -0.179 0.174 0.423 228 D N -3.663 116.667 120.400 -0.115 0.000 2.349 228 D HA -0.079 nan 4.640 nan 0.000 0.224 228 D C -0.503 175.736 176.300 -0.101 0.000 1.029 228 D CA 0.838 54.793 54.000 -0.076 0.000 0.879 228 D CB -0.158 40.610 40.800 -0.054 0.000 0.906 228 D HN 0.027 8.317 8.370 -0.133 0.000 0.528 229 K N -1.972 118.288 120.400 -0.234 0.000 4.399 229 K HA 0.254 nan 4.320 nan 0.000 0.226 229 K C -2.055 174.347 176.600 -0.331 0.000 1.205 229 K CA 0.101 56.126 56.287 -0.437 0.000 1.822 229 K CB 2.533 34.579 32.500 -0.757 0.000 2.605 229 K HN -0.750 7.144 8.250 -0.250 0.206 0.531 230 Y N -8.221 111.793 120.300 -0.476 0.000 2.552 230 Y HA 0.319 nan 4.550 nan 0.000 0.337 230 Y C -2.058 173.669 175.900 -0.288 0.000 1.094 230 Y CA -1.387 56.529 58.100 -0.307 0.000 1.028 230 Y CB 2.795 41.094 38.460 -0.268 0.000 1.321 230 Y HN -0.336 7.359 8.280 -0.976 0.000 0.456 231 N N -0.113 118.605 118.700 0.030 0.000 2.159 231 N HA 0.103 nan 4.740 nan 0.000 0.217 231 N C -1.716 173.924 175.510 0.217 0.000 1.223 231 N CA 0.019 53.076 53.050 0.012 0.000 0.896 231 N CB 2.876 41.348 38.487 -0.025 0.000 1.064 231 N HN 0.180 8.887 8.380 0.120 -0.255 0.518 232 N N -5.338 113.555 118.700 0.323 0.000 3.116 232 N HA 0.080 nan 4.740 nan 0.000 0.244 232 N C -0.880 174.844 175.510 0.357 0.000 1.485 232 N CA -0.611 52.621 53.050 0.304 0.000 0.884 232 N CB 1.429 40.002 38.487 0.143 0.000 1.415 232 N HN -0.953 7.638 8.380 0.351 0.000 0.524 233 I N -0.189 120.457 120.570 0.126 0.000 2.127 233 I HA -0.443 nan 4.170 nan 0.000 0.241 233 I C 0.940 177.149 176.117 0.153 0.000 1.075 233 I CA 2.458 63.793 61.300 0.059 0.000 1.334 233 I CB 0.092 37.932 38.000 -0.267 0.000 1.040 233 I HN 0.404 8.953 8.210 -0.010 -0.345 0.405 234 S N -0.167 115.585 115.700 0.087 0.000 2.359 234 S HA -0.479 nan 4.470 nan 0.000 0.222 234 S C 2.482 177.151 174.600 0.115 0.000 1.038 234 S CA 4.237 62.484 58.200 0.079 0.000 1.051 234 S CB -0.767 62.461 63.200 0.047 0.000 0.944 234 S HN 0.091 8.430 8.310 0.048 0.000 0.433 235 E N 0.877 121.161 120.200 0.140 0.000 2.160 235 E HA -0.359 nan 4.350 nan 0.000 0.195 235 E C 2.426 179.134 176.600 0.180 0.000 0.991 235 E CA 2.710 59.205 56.400 0.158 0.000 0.810 235 E CB -0.276 29.526 29.700 0.169 0.000 0.742 235 E HN -0.413 8.330 8.360 0.140 -0.300 0.466 236 Y N 0.871 121.173 120.300 0.003 0.000 2.200 236 Y HA -0.419 nan 4.550 nan 0.000 0.290 236 Y C 1.504 177.429 175.900 0.040 0.000 1.137 236 Y CA 3.429 61.370 58.100 -0.265 0.000 1.163 236 Y CB -0.003 38.215 38.460 -0.404 0.000 0.988 236 Y HN -0.255 8.075 8.280 0.285 0.121 0.518 237 R N -1.422 119.113 120.500 0.060 0.000 2.081 237 R HA -0.507 nan 4.340 nan 0.000 0.235 237 R C 2.573 178.874 176.300 0.002 0.000 1.131 237 R CA 4.086 60.178 56.100 -0.013 0.000 0.960 237 R CB -0.327 30.030 30.300 0.095 0.000 0.856 237 R HN 0.205 8.531 8.270 0.219 0.075 0.436 238 N N -0.150 118.587 118.700 0.062 0.000 2.084 238 N HA -0.281 nan 4.740 nan 0.000 0.190 238 N C 1.565 177.160 175.510 0.141 0.000 1.030 238 N CA 2.810 55.923 53.050 0.105 0.000 0.849 238 N CB -0.636 37.905 38.487 0.090 0.000 1.012 238 N HN -0.233 8.192 8.380 0.074 0.000 0.423 239 W N 1.823 123.076 121.300 -0.077 0.000 2.304 239 W HA -0.348 nan 4.660 nan 0.000 0.315 239 W C 1.952 178.382 176.519 -0.148 0.000 1.233 239 W CA 3.939 61.230 57.345 -0.090 0.000 1.261 239 W CB -0.073 29.326 29.460 -0.102 0.000 1.150 239 W HN -0.000 8.324 8.180 0.240 0.000 0.494 240 I N -2.612 117.799 120.570 -0.265 0.000 2.179 240 I HA -0.519 nan 4.170 nan 0.000 0.242 240 I C 2.338 178.299 176.117 -0.260 0.000 1.088 240 I CA 2.180 63.226 61.300 -0.424 0.000 1.357 240 I CB -1.194 36.538 38.000 -0.448 0.000 1.051 240 I HN -0.158 7.877 8.210 -0.161 0.079 0.409 241 Y N 2.359 122.540 120.300 -0.198 0.000 2.102 241 Y HA -0.464 nan 4.550 nan 0.000 0.280 241 Y C 1.499 177.315 175.900 -0.140 0.000 1.178 241 Y CA 3.508 61.528 58.100 -0.134 0.000 1.146 241 Y CB 0.029 38.441 38.460 -0.080 0.000 0.968 241 Y HN 0.058 8.182 8.280 0.056 0.189 0.504 242 R N -3.810 116.611 120.500 -0.131 0.000 2.323 242 R HA -0.077 nan 4.340 nan 0.000 0.198 242 R C 0.238 176.387 176.300 -0.253 0.000 0.988 242 R CA 0.187 56.191 56.100 -0.160 0.000 1.041 242 R CB 0.449 30.731 30.300 -0.029 0.000 0.926 242 R HN -0.308 7.953 8.270 -0.001 0.009 0.476 243 G N -1.521 107.072 108.800 -0.346 0.000 2.141 243 G HA2 -0.359 nan 3.960 nan 0.000 0.195 243 G HA3 -0.359 nan 3.960 nan 0.000 0.195 243 G C -0.417 174.202 174.900 -0.468 0.000 1.012 243 G CA -0.475 44.415 45.100 -0.349 0.000 0.696 243 G HN -0.265 7.621 8.290 -0.374 0.179 0.508 244 R N -4.125 115.896 120.500 -0.799 0.000 3.336 244 R HA -0.551 nan 4.340 nan 0.000 0.260 244 R C -1.655 174.299 176.300 -0.575 0.000 1.032 244 R CA 1.151 56.408 56.100 -1.404 0.000 0.693 244 R CB -1.997 27.538 30.300 -1.275 0.000 1.134 244 R HN 0.364 8.175 8.270 -0.764 0.000 0.433 245 K N 0.000 120.218 120.400 -0.303 0.000 2.780 245 K HA 0.000 nan 4.320 nan 0.000 0.191 245 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 245 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 245 K HN 0.000 8.027 8.250 -0.371 0.000 0.543