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 3bpl_1_B DATA FIRST_RESID -2 DATA SEQUENCE ADPFKVLQEP TcVSDYMSIS TcEWKMNGPT QcSTELRLLY QLVFLLSEAH DATA SEQUENCE TcIPENNGGA GcVcHLLMDD VVSADQYTLD LWAGQQLLWK GSFKPSEHVK DATA SEQUENCE PRAPGNLTVH TQVSDTLLLT WSNPYPPDNY LYNHLTYAVN IWSENDPADF DATA SEQUENCE RIYQVTYLEP SLRIAASTLK SGISYRARVR AWAQCYNTTW SEWSPSTKWH DATA SEQUENCE NS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.590 177.584 0.010 0.000 1.274 -2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 -2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 -1 D N 0.298 120.700 120.400 0.003 0.000 2.607 -1 D HA 0.497 5.138 4.640 0.001 0.000 0.318 -1 D C -1.955 174.339 176.300 -0.010 0.000 1.212 -1 D CA -1.612 52.401 54.000 0.021 0.000 0.861 -1 D CB 1.145 41.964 40.800 0.032 0.000 1.064 -1 D HN 0.075 nan 8.370 nan 0.000 0.500 0 P HA -0.080 nan 4.420 nan 0.000 0.215 0 P C -0.076 177.067 177.300 -0.261 0.000 1.157 0 P CA 0.953 63.901 63.100 -0.253 0.000 0.874 0 P CB 0.066 31.488 31.700 -0.463 0.000 0.790 1 F N 0.241 120.218 119.950 0.046 0.000 2.411 1 F HA 0.332 4.859 4.527 0.001 0.000 0.350 1 F C 0.880 176.706 175.800 0.044 0.000 1.114 1 F CA -0.340 57.692 58.000 0.053 0.000 1.135 1 F CB 0.687 39.729 39.000 0.071 0.000 1.120 1 F HN -0.342 nan 8.300 nan 0.000 0.495 2 K N 2.538 123.084 120.400 0.242 0.000 2.378 2 K HA 0.604 4.925 4.320 0.001 0.000 0.252 2 K C -1.382 175.287 176.600 0.114 0.000 0.931 2 K CA -0.997 55.372 56.287 0.136 0.000 0.794 2 K CB 2.713 35.263 32.500 0.084 0.000 1.181 2 K HN 0.241 nan 8.250 nan 0.000 0.425 3 V N 5.091 125.034 119.914 0.049 0.000 2.408 3 V HA 0.068 4.189 4.120 0.001 0.000 0.267 3 V C 1.547 177.638 176.094 -0.005 0.000 1.047 3 V CA -0.248 62.050 62.300 -0.003 0.000 0.937 3 V CB 0.394 32.101 31.823 -0.194 0.000 0.999 3 V HN 0.769 nan 8.190 nan 0.000 0.472 4 L N 2.432 123.670 121.223 0.025 0.000 1.994 4 L HA -0.068 4.272 4.340 0.001 0.000 0.208 4 L C 1.084 177.944 176.870 -0.017 0.000 1.071 4 L CA 1.445 56.292 54.840 0.012 0.000 0.745 4 L CB -0.122 41.950 42.059 0.022 0.000 0.892 4 L HN 0.643 nan 8.230 nan 0.000 0.431 5 Q N -0.699 119.075 119.800 -0.044 0.000 2.458 5 Q HA 0.258 4.599 4.340 0.001 0.000 0.282 5 Q C -0.928 174.972 176.000 -0.166 0.000 1.106 5 Q CA -0.851 54.912 55.803 -0.067 0.000 0.814 5 Q CB 1.616 30.329 28.738 -0.042 0.000 1.425 5 Q HN -0.067 nan 8.270 nan 0.000 0.437 6 E N 2.272 122.381 120.200 -0.153 0.000 2.652 6 E HA 0.025 4.376 4.350 0.001 0.000 0.255 6 E C -2.255 174.130 176.600 -0.359 0.000 0.952 6 E CA -0.560 55.684 56.400 -0.259 0.000 0.947 6 E CB 0.201 29.870 29.700 -0.051 0.000 0.912 6 E HN 0.110 nan 8.360 nan 0.000 0.489 7 P HA 0.066 nan 4.420 nan 0.000 0.269 7 P C -1.131 176.002 177.300 -0.279 0.000 1.209 7 P CA -0.080 62.718 63.100 -0.503 0.000 0.776 7 P CB 0.793 31.913 31.700 -0.967 0.000 0.876 8 T N -0.217 114.249 114.554 -0.146 0.000 2.829 8 T HA 0.664 5.015 4.350 0.001 0.000 0.280 8 T C -0.591 174.022 174.700 -0.146 0.000 0.999 8 T CA -0.550 61.478 62.100 -0.120 0.000 0.983 8 T CB 0.205 69.029 68.868 -0.073 0.000 0.968 8 T HN 0.363 nan 8.240 nan 0.000 0.446 9 c N 2.352 120.829 118.600 -0.205 0.000 2.779 9 c HA 0.974 5.545 4.570 0.001 0.000 0.314 9 c C 0.191 174.238 174.090 -0.071 0.000 1.231 9 c CA -0.791 55.353 56.329 -0.308 0.000 1.652 9 c CB 1.174 43.145 42.510 -0.900 0.000 2.198 9 c HN 1.095 nan 8.230 nan 0.000 0.483 10 V N -0.861 119.054 119.914 0.002 0.000 3.114 10 V HA 0.941 5.062 4.120 0.001 0.000 0.308 10 V C -0.597 175.650 176.094 0.256 0.000 1.168 10 V CA -0.284 62.152 62.300 0.227 0.000 1.015 10 V CB 1.651 33.563 31.823 0.148 0.000 1.050 10 V HN 0.962 nan 8.190 nan 0.000 0.433 11 S N 0.233 116.136 115.700 0.338 0.000 2.542 11 S HA 0.552 5.023 4.470 0.001 0.000 0.293 11 S C 0.052 174.795 174.600 0.238 0.000 1.089 11 S CA 0.129 58.514 58.200 0.308 0.000 0.961 11 S CB 1.896 65.351 63.200 0.424 0.000 1.062 11 S HN 1.167 nan 8.310 nan 0.000 0.483 12 D N 1.795 122.332 120.400 0.228 0.000 2.340 12 D HA -0.018 4.623 4.640 0.001 0.000 0.220 12 D C 0.536 177.066 176.300 0.384 0.000 1.039 12 D CA -0.009 54.149 54.000 0.264 0.000 0.866 12 D CB -0.707 40.211 40.800 0.197 0.000 0.913 12 D HN 0.733 nan 8.370 nan 0.000 0.523 13 Y N -0.931 119.436 120.300 0.113 0.000 4.177 13 Y HA -0.395 4.157 4.550 0.003 0.000 0.227 13 Y C 0.819 176.772 175.900 0.087 0.000 1.154 13 Y CA 0.848 58.972 58.100 0.041 0.000 1.887 13 Y CB -1.122 37.257 38.460 -0.135 0.000 1.594 13 Y HN 0.237 nan 8.280 nan 0.000 0.668 14 M N -2.134 117.564 119.600 0.164 0.000 2.616 14 M HA 0.062 4.542 4.480 0.001 0.000 0.194 14 M C 1.243 177.567 176.300 0.039 0.000 1.946 14 M CA 1.222 56.582 55.300 0.101 0.000 1.196 14 M CB 0.637 33.360 32.600 0.206 0.000 1.356 14 M HN 0.019 nan 8.290 nan 0.000 0.599 15 S N -0.270 115.461 115.700 0.052 0.000 2.631 15 S HA 0.481 4.952 4.470 0.001 0.000 0.246 15 S C 0.316 174.927 174.600 0.020 0.000 1.068 15 S CA -0.462 57.752 58.200 0.024 0.000 0.995 15 S CB 1.103 64.309 63.200 0.010 0.000 0.944 15 S HN 0.367 nan 8.310 nan 0.000 0.529 16 I N 1.232 121.825 120.570 0.038 0.000 2.646 16 I HA 0.549 4.720 4.170 0.001 0.000 0.299 16 I C -0.830 175.318 176.117 0.051 0.000 1.036 16 I CA -0.504 60.809 61.300 0.023 0.000 1.074 16 I CB 2.305 40.313 38.000 0.013 0.000 1.258 16 I HN -0.073 nan 8.210 nan 0.000 0.430 17 S N 2.005 117.699 115.700 -0.010 0.000 2.571 17 S HA 0.529 5.000 4.470 0.001 0.000 0.284 17 S C -0.723 173.814 174.600 -0.105 0.000 1.128 17 S CA -0.504 57.672 58.200 -0.040 0.000 0.970 17 S CB 2.038 65.171 63.200 -0.113 0.000 1.039 17 S HN 0.569 nan 8.310 nan 0.000 0.485 18 T N 2.515 117.021 114.554 -0.080 0.000 2.786 18 T HA 0.418 4.769 4.350 0.001 0.000 0.283 18 T C -0.422 174.165 174.700 -0.189 0.000 0.992 18 T CA -0.344 61.698 62.100 -0.097 0.000 0.954 18 T CB 0.221 69.115 68.868 0.043 0.000 0.934 18 T HN 0.622 nan 8.240 nan 0.000 0.440 19 c N 3.074 121.552 118.600 -0.204 0.000 2.358 19 c HA 0.678 5.248 4.570 0.001 0.000 0.342 19 c C 0.553 174.587 174.090 -0.093 0.000 1.234 19 c CA -0.836 55.419 56.329 -0.122 0.000 1.969 19 c CB 0.436 42.933 42.510 -0.021 0.000 2.346 19 c HN 0.920 nan 8.230 nan 0.000 0.525 20 E N 1.099 121.261 120.200 -0.064 0.000 2.256 20 E HA 0.695 5.046 4.350 0.001 0.000 0.267 20 E C -1.499 175.114 176.600 0.022 0.000 0.892 20 E CA -0.447 55.857 56.400 -0.159 0.000 0.775 20 E CB 1.658 31.272 29.700 -0.143 0.000 1.207 20 E HN 0.794 nan 8.360 nan 0.000 0.420 21 W N 1.503 122.682 121.300 -0.201 0.000 2.989 21 W HA 0.517 5.175 4.660 -0.002 0.000 0.344 21 W C -1.985 174.441 176.519 -0.155 0.000 1.233 21 W CA -0.915 56.301 57.345 -0.216 0.000 1.187 21 W CB 0.488 29.766 29.460 -0.302 0.000 1.443 21 W HN 0.259 nan 8.180 nan 0.000 0.573 22 K N 2.467 122.946 120.400 0.132 0.000 2.292 22 K HA 0.516 4.837 4.320 0.001 0.000 0.257 22 K C -0.012 176.687 176.600 0.165 0.000 0.940 22 K CA -0.889 55.430 56.287 0.053 0.000 0.811 22 K CB 1.625 34.131 32.500 0.011 0.000 1.120 22 K HN 0.259 nan 8.250 nan 0.000 0.428 23 M N 2.265 121.941 119.600 0.127 0.000 2.267 23 M HA 0.091 4.572 4.480 0.001 0.000 0.303 23 M C 1.286 177.653 176.300 0.112 0.000 1.164 23 M CA -0.363 55.034 55.300 0.162 0.000 1.060 23 M CB 0.723 33.425 32.600 0.171 0.000 1.455 23 M HN 0.644 nan 8.290 nan 0.000 0.483 24 N N -0.106 118.671 118.700 0.128 0.000 2.494 24 N HA 0.056 4.797 4.740 0.001 0.000 0.182 24 N C 0.386 175.943 175.510 0.077 0.000 1.076 24 N CA 0.640 53.742 53.050 0.087 0.000 0.908 24 N CB 0.119 38.652 38.487 0.077 0.000 0.967 24 N HN 0.734 nan 8.380 nan 0.000 0.449 25 G N -0.982 107.883 108.800 0.107 0.000 2.548 25 G HA2 0.442 4.403 3.960 0.001 0.000 0.301 25 G HA3 0.442 4.403 3.960 0.001 0.000 0.301 25 G C -3.276 171.688 174.900 0.108 0.000 1.349 25 G CA -1.123 44.029 45.100 0.086 0.000 0.792 25 G HN -0.104 nan 8.290 nan 0.000 0.481 26 P HA 0.296 nan 4.420 nan 0.000 0.261 26 P C -0.456 176.924 177.300 0.134 0.000 1.183 26 P CA 0.723 63.869 63.100 0.077 0.000 0.761 26 P CB 0.774 32.509 31.700 0.059 0.000 0.785 27 T N 3.348 117.958 114.554 0.094 0.000 2.933 27 T HA 0.241 4.592 4.350 0.001 0.000 0.305 27 T C -0.746 173.962 174.700 0.012 0.000 1.092 27 T CA -0.648 61.509 62.100 0.095 0.000 1.008 27 T CB 1.276 70.178 68.868 0.057 0.000 1.102 27 T HN 0.127 nan 8.240 nan 0.000 0.469 28 Q N 1.746 121.546 119.800 0.000 0.000 2.673 28 Q HA 0.221 4.562 4.340 0.001 0.000 0.224 28 Q C 1.065 177.025 176.000 -0.066 0.000 1.226 28 Q CA -0.219 55.572 55.803 -0.021 0.000 1.019 28 Q CB -0.197 28.546 28.738 0.008 0.000 1.312 28 Q HN 0.840 nan 8.270 nan 0.000 0.566 29 c N 0.181 118.733 118.600 -0.080 0.000 2.376 29 c HA -0.211 4.360 4.570 0.001 0.000 0.275 29 c C 2.656 176.720 174.090 -0.043 0.000 1.200 29 c CA 1.504 57.784 56.329 -0.082 0.000 1.756 29 c CB -0.860 41.575 42.510 -0.124 0.000 2.050 29 c HN 0.789 nan 8.230 nan 0.000 0.460 30 S N -0.272 115.407 115.700 -0.035 0.000 2.419 30 S HA -0.150 4.321 4.470 0.001 0.000 0.233 30 S C 1.640 176.241 174.600 0.001 0.000 1.016 30 S CA 2.199 60.393 58.200 -0.010 0.000 0.974 30 S CB -0.330 62.864 63.200 -0.010 0.000 0.786 30 S HN 0.729 nan 8.310 nan 0.000 0.492 31 T N 0.820 115.369 114.554 -0.009 0.000 3.033 31 T HA 0.211 4.562 4.350 0.001 0.000 0.248 31 T C 1.554 176.250 174.700 -0.007 0.000 1.040 31 T CA 0.370 62.471 62.100 0.002 0.000 1.133 31 T CB -0.032 68.843 68.868 0.012 0.000 0.895 31 T HN 0.297 nan 8.240 nan 0.000 0.465 32 E N 0.617 120.778 120.200 -0.064 0.000 2.340 32 E HA 0.250 4.601 4.350 0.001 0.000 0.194 32 E C 0.440 176.980 176.600 -0.099 0.000 0.996 32 E CA 0.264 56.584 56.400 -0.133 0.000 0.869 32 E CB 0.348 29.782 29.700 -0.443 0.000 0.835 32 E HN 0.454 nan 8.360 nan 0.000 0.493 33 L N 0.725 121.926 121.223 -0.037 0.000 2.319 33 L HA 0.528 4.869 4.340 0.001 0.000 0.267 33 L C -0.003 176.944 176.870 0.128 0.000 1.011 33 L CA -0.980 53.896 54.840 0.060 0.000 0.818 33 L CB 1.407 43.535 42.059 0.116 0.000 1.316 33 L HN -0.311 nan 8.230 nan 0.000 0.432 34 R N 2.063 122.678 120.500 0.193 0.000 2.522 34 R HA 0.508 4.849 4.340 0.001 0.000 0.283 34 R C -1.585 174.882 176.300 0.278 0.000 1.074 34 R CA -0.485 55.744 56.100 0.215 0.000 0.925 34 R CB 2.216 32.625 30.300 0.183 0.000 1.205 34 R HN 0.542 nan 8.270 nan 0.000 0.436 35 L N 4.143 125.526 121.223 0.266 0.000 2.280 35 L HA 0.459 4.800 4.340 0.001 0.000 0.287 35 L C -1.076 175.996 176.870 0.336 0.000 1.023 35 L CA -1.058 53.941 54.840 0.265 0.000 0.819 35 L CB 1.047 43.245 42.059 0.233 0.000 1.212 35 L HN 0.362 nan 8.230 nan 0.000 0.420 36 L N 6.291 127.724 121.223 0.350 0.000 2.272 36 L HA 0.410 4.750 4.340 0.001 0.000 0.289 36 L C -0.503 176.582 176.870 0.357 0.000 1.032 36 L CA -0.156 54.881 54.840 0.329 0.000 0.810 36 L CB 1.006 43.242 42.059 0.294 0.000 1.205 36 L HN 0.375 nan 8.230 nan 0.000 0.422 37 Y N 0.968 121.400 120.300 0.220 0.000 2.509 37 Y HA 0.843 5.396 4.550 0.005 0.000 0.341 37 Y C -0.394 175.718 175.900 0.353 0.000 1.038 37 Y CA -1.012 57.245 58.100 0.262 0.000 1.089 37 Y CB 1.514 40.089 38.460 0.191 0.000 1.241 37 Y HN 0.628 nan 8.280 nan 0.000 0.468 38 Q N 3.343 123.414 119.800 0.452 0.000 2.313 38 Q HA 0.327 4.668 4.340 0.001 0.000 0.260 38 Q C -2.097 174.053 176.000 0.251 0.000 0.972 38 Q CA -1.012 54.974 55.803 0.305 0.000 0.886 38 Q CB 2.305 31.125 28.738 0.137 0.000 1.373 38 Q HN 0.986 nan 8.270 nan 0.000 0.416 39 L N 3.836 125.087 121.223 0.046 0.000 2.490 39 L HA 0.137 4.478 4.340 0.001 0.000 0.274 39 L C -0.775 176.016 176.870 -0.131 0.000 1.201 39 L CA 0.496 55.061 54.840 -0.457 0.000 0.869 39 L CB 1.066 42.917 42.059 -0.347 0.000 1.123 39 L HN 0.532 nan 8.230 nan 0.000 0.484 40 V N 7.483 127.314 119.914 -0.139 0.000 2.223 40 V HA 0.230 4.351 4.120 0.001 0.000 0.249 40 V C -0.217 175.957 176.094 0.134 0.000 1.233 40 V CA 0.124 62.428 62.300 0.008 0.000 1.131 40 V CB -1.559 30.269 31.823 0.008 0.000 1.298 40 V HN 0.604 nan 8.190 nan 0.000 0.498 41 F N 4.691 124.600 119.950 -0.069 0.000 2.639 41 F HA 0.553 5.081 4.527 0.002 0.000 0.320 41 F C -0.350 175.434 175.800 -0.028 0.000 1.128 41 F CA -1.624 56.348 58.000 -0.046 0.000 1.037 41 F CB 1.480 40.449 39.000 -0.051 0.000 1.288 41 F HN 0.314 nan 8.300 nan 0.000 0.463 42 L N 4.614 125.540 121.223 -0.495 0.000 2.573 42 L HA 0.186 4.527 4.340 0.001 0.000 0.290 42 L C 0.445 177.164 176.870 -0.252 0.000 1.247 42 L CA -0.154 54.474 54.840 -0.353 0.000 0.876 42 L CB -0.389 41.432 42.059 -0.398 0.000 1.123 42 L HN 0.816 nan 8.230 nan 0.000 0.505 43 L N 0.654 121.804 121.223 -0.120 0.000 3.597 43 L HA -0.211 4.129 4.340 0.001 0.000 0.440 43 L C 0.133 177.006 176.870 0.006 0.000 1.277 43 L CA 0.852 55.659 54.840 -0.055 0.000 0.852 43 L CB -1.890 40.133 42.059 -0.060 0.000 1.708 43 L HN 1.149 nan 8.230 nan 0.000 0.885 44 S N -1.912 113.802 115.700 0.024 0.000 2.500 44 S HA 0.731 5.202 4.470 0.001 0.000 0.301 44 S C -0.419 174.200 174.600 0.031 0.000 1.092 44 S CA -0.950 57.294 58.200 0.073 0.000 1.030 44 S CB 3.058 66.336 63.200 0.130 0.000 1.031 44 S HN 0.252 nan 8.310 nan 0.000 0.483 45 E N 1.411 121.617 120.200 0.011 0.000 2.351 45 E HA 0.716 5.067 4.350 0.001 0.000 0.255 45 E C -0.052 176.474 176.600 -0.123 0.000 1.188 45 E CA -0.323 56.029 56.400 -0.079 0.000 0.940 45 E CB 1.179 30.791 29.700 -0.146 0.000 1.094 45 E HN 0.978 nan 8.360 nan 0.000 0.474 46 A N 1.370 124.066 122.820 -0.206 0.000 2.294 46 A HA 0.542 4.863 4.320 0.001 0.000 0.330 46 A C -1.001 176.306 177.584 -0.462 0.000 1.133 46 A CA -0.447 51.469 52.037 -0.202 0.000 0.836 46 A CB 0.661 19.610 19.000 -0.085 0.000 1.190 46 A HN 0.642 nan 8.150 nan 0.000 0.492 47 H N -0.223 118.648 119.070 -0.331 0.000 2.747 47 H HA 0.524 5.081 4.556 0.002 0.000 0.371 47 H C -0.920 174.297 175.328 -0.186 0.000 1.161 47 H CA -0.257 55.558 56.048 -0.389 0.000 1.167 47 H CB 2.300 31.550 29.762 -0.854 0.000 1.732 47 H HN 0.607 nan 8.280 nan 0.000 0.544 48 T N 1.638 116.270 114.554 0.131 0.000 2.792 48 T HA 0.227 4.578 4.350 0.001 0.000 0.280 48 T C -0.340 174.536 174.700 0.294 0.000 0.990 48 T CA -0.326 61.894 62.100 0.201 0.000 0.960 48 T CB 0.814 69.751 68.868 0.115 0.000 0.939 48 T HN 0.529 nan 8.240 nan 0.000 0.439 49 c N 4.828 123.627 118.600 0.332 0.000 2.382 49 c HA 0.768 5.339 4.570 0.001 0.000 0.327 49 c C -0.645 173.554 174.090 0.182 0.000 1.250 49 c CA -0.897 55.584 56.329 0.254 0.000 1.707 49 c CB -0.964 41.678 42.510 0.219 0.000 2.272 49 c HN 0.785 nan 8.230 nan 0.000 0.506 50 I N 7.464 128.112 120.570 0.130 0.000 2.312 50 I HA 0.373 4.544 4.170 0.001 0.000 0.290 50 I C -1.972 174.183 176.117 0.064 0.000 1.008 50 I CA -2.055 59.304 61.300 0.098 0.000 1.226 50 I CB 1.092 39.135 38.000 0.072 0.000 1.371 50 I HN 0.504 nan 8.210 nan 0.000 0.468 51 P HA 0.162 nan 4.420 nan 0.000 0.271 51 P C -0.505 176.746 177.300 -0.082 0.000 1.220 51 P CA -0.294 62.791 63.100 -0.024 0.000 0.768 51 P CB 0.469 32.187 31.700 0.030 0.000 0.848 52 E N 1.653 121.770 120.200 -0.138 0.000 2.374 52 E HA 0.135 4.486 4.350 0.001 0.000 0.260 52 E C -0.135 176.352 176.600 -0.189 0.000 1.101 52 E CA -0.438 55.888 56.400 -0.124 0.000 0.907 52 E CB 0.470 30.118 29.700 -0.087 0.000 1.014 52 E HN 0.391 nan 8.360 nan 0.000 0.427 53 N N 0.965 119.582 118.700 -0.139 0.000 2.529 53 N HA 0.086 4.827 4.740 0.001 0.000 0.278 53 N C -0.840 174.575 175.510 -0.159 0.000 1.146 53 N CA -0.161 52.796 53.050 -0.155 0.000 0.980 53 N CB 0.491 38.919 38.487 -0.098 0.000 1.124 53 N HN 0.246 nan 8.380 nan 0.000 0.458 54 N N 1.911 120.496 118.700 -0.192 0.000 2.762 54 N HA 0.359 5.100 4.740 0.001 0.000 0.252 54 N C -0.855 174.576 175.510 -0.131 0.000 1.269 54 N CA 0.150 53.102 53.050 -0.165 0.000 0.799 54 N CB 0.309 38.665 38.487 -0.219 0.000 1.173 54 N HN 0.805 nan 8.380 nan 0.000 0.516 55 G N 0.495 109.241 108.800 -0.091 0.000 2.758 55 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 55 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 55 G C 0.973 175.834 174.900 -0.066 0.000 1.389 55 G CA -0.281 44.778 45.100 -0.069 0.000 0.845 55 G HN 0.668 nan 8.290 nan 0.000 0.572 56 G N 0.147 108.922 108.800 -0.042 0.000 2.513 56 G HA2 0.224 4.185 3.960 0.001 0.000 0.219 56 G HA3 0.224 4.185 3.960 0.001 0.000 0.219 56 G C 1.536 176.421 174.900 -0.025 0.000 1.160 56 G CA 2.619 47.703 45.100 -0.027 0.000 0.767 56 G HN 2.185 nan 8.290 nan 0.000 0.571 57 A N -0.247 122.556 122.820 -0.029 0.000 2.594 57 A HA 0.669 4.990 4.320 0.001 0.000 0.287 57 A C 0.818 178.366 177.584 -0.060 0.000 1.227 57 A CA 0.546 52.574 52.037 -0.015 0.000 0.952 57 A CB 0.222 19.232 19.000 0.016 0.000 1.161 57 A HN 0.697 nan 8.150 nan 0.000 0.524 58 G N -1.096 107.632 108.800 -0.121 0.000 2.448 58 G HA2 0.514 4.474 3.960 0.001 0.000 0.324 58 G HA3 0.514 4.474 3.960 0.001 0.000 0.324 58 G C -0.819 173.873 174.900 -0.347 0.000 1.203 58 G CA -0.398 44.569 45.100 -0.221 0.000 0.954 58 G HN 0.263 nan 8.290 nan 0.000 0.480 59 c N 0.002 118.215 118.600 -0.645 0.000 2.802 59 c HA 0.842 5.412 4.570 0.001 0.000 0.307 59 c C -0.222 173.264 174.090 -1.008 0.000 1.222 59 c CA -0.682 55.145 56.329 -0.837 0.000 1.580 59 c CB 1.357 43.212 42.510 -1.092 0.000 2.119 59 c HN 0.673 nan 8.230 nan 0.000 0.479 60 V N 1.601 121.060 119.914 -0.759 0.000 2.841 60 V HA 0.874 4.995 4.120 0.001 0.000 0.310 60 V C -1.033 174.713 176.094 -0.580 0.000 1.090 60 V CA -0.248 61.662 62.300 -0.651 0.000 0.930 60 V CB 1.741 33.298 31.823 -0.443 0.000 1.014 60 V HN 1.224 nan 8.190 nan 0.000 0.425 61 c N 6.524 124.826 118.600 -0.497 0.000 2.608 61 c HA 0.656 5.227 4.570 0.001 0.000 0.325 61 c C -1.073 172.762 174.090 -0.424 0.000 1.147 61 c CA -0.468 55.640 56.329 -0.369 0.000 1.359 61 c CB 1.175 43.666 42.510 -0.032 0.000 1.912 61 c HN 0.986 nan 8.230 nan 0.000 0.466 62 H N 5.809 124.830 119.070 -0.083 0.000 2.690 62 H HA 0.337 4.893 4.556 -0.000 0.000 0.289 62 H C -0.253 174.978 175.328 -0.161 0.000 1.089 62 H CA 0.008 55.989 56.048 -0.112 0.000 1.299 62 H CB 0.802 30.520 29.762 -0.074 0.000 1.405 62 H HN 0.644 nan 8.280 nan 0.000 0.463 63 L N 4.693 125.785 121.223 -0.220 0.000 2.315 63 L HA 0.092 4.433 4.340 0.001 0.000 0.283 63 L C -0.025 176.655 176.870 -0.317 0.000 1.089 63 L CA -0.692 53.822 54.840 -0.543 0.000 0.833 63 L CB 0.425 41.884 42.059 -0.999 0.000 1.170 63 L HN 0.198 nan 8.230 nan 0.000 0.442 64 L N 4.973 126.116 121.223 -0.134 0.000 2.305 64 L HA 0.467 4.808 4.340 0.001 0.000 0.281 64 L C 0.092 176.972 176.870 0.018 0.000 1.085 64 L CA 0.403 55.233 54.840 -0.018 0.000 0.813 64 L CB 1.234 43.316 42.059 0.037 0.000 1.157 64 L HN 0.571 nan 8.230 nan 0.000 0.436 65 M N 1.850 121.456 119.600 0.010 0.000 2.464 65 M HA 0.258 4.739 4.480 0.001 0.000 0.308 65 M C 0.547 176.868 176.300 0.036 0.000 1.127 65 M CA -0.734 54.596 55.300 0.050 0.000 0.913 65 M CB 1.982 34.623 32.600 0.068 0.000 1.689 65 M HN 0.468 nan 8.290 nan 0.000 0.445 66 D N 1.176 121.603 120.400 0.045 0.000 2.084 66 D HA -0.091 4.550 4.640 0.001 0.000 0.194 66 D C -0.110 176.193 176.300 0.005 0.000 0.990 66 D CA 1.851 55.868 54.000 0.028 0.000 0.826 66 D CB 0.502 41.327 40.800 0.042 0.000 0.971 66 D HN 0.590 nan 8.370 nan 0.000 0.453 67 D N -1.909 118.496 120.400 0.008 0.000 2.626 67 D HA 0.404 5.045 4.640 0.001 0.000 0.278 67 D C -1.529 174.746 176.300 -0.041 0.000 1.211 67 D CA -0.578 53.390 54.000 -0.053 0.000 0.903 67 D CB 2.149 42.902 40.800 -0.078 0.000 1.408 67 D HN -0.155 nan 8.370 nan 0.000 0.454 68 V N 0.729 120.551 119.914 -0.154 0.000 2.851 68 V HA 0.609 4.730 4.120 0.001 0.000 0.307 68 V C -0.315 175.631 176.094 -0.246 0.000 1.129 68 V CA -0.825 61.378 62.300 -0.162 0.000 0.932 68 V CB 1.761 33.432 31.823 -0.253 0.000 1.024 68 V HN 0.506 nan 8.190 nan 0.000 0.426 69 V N 0.798 120.697 119.914 -0.026 0.000 3.114 69 V HA 0.655 4.776 4.120 0.001 0.000 0.308 69 V C 1.084 177.310 176.094 0.220 0.000 1.168 69 V CA 0.226 62.609 62.300 0.139 0.000 1.015 69 V CB 1.818 33.722 31.823 0.135 0.000 1.050 69 V HN 0.988 nan 8.190 nan 0.000 0.433 70 S N 1.806 117.672 115.700 0.277 0.000 2.374 70 S HA -0.171 4.300 4.470 0.001 0.000 0.227 70 S C 1.937 176.589 174.600 0.085 0.000 1.037 70 S CA 1.819 60.143 58.200 0.206 0.000 1.024 70 S CB -0.910 62.360 63.200 0.116 0.000 0.861 70 S HN 1.927 nan 8.310 nan 0.000 0.456 71 A N 2.039 124.884 122.820 0.041 0.000 1.972 71 A HA -0.008 4.313 4.320 0.001 0.000 0.219 71 A C 0.843 178.421 177.584 -0.010 0.000 1.169 71 A CA 1.057 53.094 52.037 0.001 0.000 0.635 71 A CB -0.807 18.179 19.000 -0.023 0.000 0.810 71 A HN 0.502 nan 8.150 nan 0.000 0.446 72 D N 0.380 120.776 120.400 -0.007 0.000 2.458 72 D HA 0.271 4.911 4.640 0.001 0.000 0.243 72 D C 0.112 176.408 176.300 -0.007 0.000 1.146 72 D CA 0.650 54.626 54.000 -0.039 0.000 0.877 72 D CB 0.588 41.391 40.800 0.005 0.000 1.176 72 D HN 0.575 nan 8.370 nan 0.000 0.461 73 Q N 1.584 121.341 119.800 -0.071 0.000 2.397 73 Q HA 0.439 4.779 4.340 0.001 0.000 0.275 73 Q C -1.733 174.231 176.000 -0.060 0.000 1.090 73 Q CA -0.776 55.032 55.803 0.008 0.000 0.809 73 Q CB 1.472 30.223 28.738 0.021 0.000 1.362 73 Q HN 0.410 nan 8.270 nan 0.000 0.431 74 Y N 0.116 120.516 120.300 0.166 0.000 2.499 74 Y HA 0.439 4.991 4.550 0.003 0.000 0.347 74 Y C -0.266 175.760 175.900 0.211 0.000 0.987 74 Y CA -0.616 57.629 58.100 0.241 0.000 1.044 74 Y CB 2.742 41.432 38.460 0.383 0.000 1.245 74 Y HN 0.504 nan 8.280 nan 0.000 0.461 75 T N 4.415 119.168 114.554 0.332 0.000 2.875 75 T HA 0.627 4.978 4.350 0.001 0.000 0.284 75 T C -0.669 174.176 174.700 0.243 0.000 0.995 75 T CA -0.609 61.609 62.100 0.197 0.000 1.060 75 T CB 0.392 69.330 68.868 0.117 0.000 0.967 75 T HN 0.322 nan 8.240 nan 0.000 0.476 76 L N 2.896 124.179 121.223 0.100 0.000 2.385 76 L HA 0.546 4.887 4.340 0.001 0.000 0.273 76 L C -0.747 176.068 176.870 -0.092 0.000 0.990 76 L CA -0.905 53.997 54.840 0.103 0.000 0.821 76 L CB 1.943 44.112 42.059 0.182 0.000 1.279 76 L HN 0.558 nan 8.230 nan 0.000 0.412 77 D N 4.422 124.822 120.400 0.001 0.000 2.542 77 D HA 0.309 4.950 4.640 0.001 0.000 0.252 77 D C -0.800 175.413 176.300 -0.145 0.000 1.222 77 D CA -0.254 53.643 54.000 -0.173 0.000 0.895 77 D CB 3.158 43.917 40.800 -0.068 0.000 1.207 77 D HN 0.307 nan 8.370 nan 0.000 0.558 78 L N 2.904 123.990 121.223 -0.227 0.000 2.260 78 L HA 0.360 4.701 4.340 0.001 0.000 0.289 78 L C -1.047 175.656 176.870 -0.277 0.000 1.057 78 L CA -0.464 54.274 54.840 -0.170 0.000 0.811 78 L CB 0.554 42.470 42.059 -0.239 0.000 1.184 78 L HN 0.289 nan 8.230 nan 0.000 0.429 79 W N 3.550 124.859 121.300 0.015 0.000 2.627 79 W HA 0.614 5.276 4.660 0.003 0.000 0.339 79 W C -0.107 176.426 176.519 0.024 0.000 1.058 79 W CA -0.666 56.695 57.345 0.026 0.000 1.223 79 W CB 1.882 31.360 29.460 0.030 0.000 1.389 79 W HN 0.472 nan 8.180 nan 0.000 0.541 80 A N 3.070 126.077 122.820 0.312 0.000 2.978 80 A HA 0.691 5.011 4.320 0.001 0.000 0.341 80 A C 0.550 178.285 177.584 0.252 0.000 1.105 80 A CA 0.208 52.367 52.037 0.205 0.000 0.819 80 A CB -0.390 18.732 19.000 0.202 0.000 1.080 80 A HN 1.385 nan 8.150 nan 0.000 0.476 81 G N 1.191 110.118 108.800 0.211 0.000 2.596 81 G HA2 -0.304 3.657 3.960 0.001 0.000 0.258 81 G HA3 -0.304 3.657 3.960 0.001 0.000 0.258 81 G C 0.576 175.575 174.900 0.165 0.000 1.207 81 G CA 0.499 45.691 45.100 0.155 0.000 0.954 81 G HN 0.679 nan 8.290 nan 0.000 0.551 82 Q N 0.278 120.183 119.800 0.175 0.000 2.282 82 Q HA 0.309 4.650 4.340 0.001 0.000 0.206 82 Q C 0.932 177.169 176.000 0.395 0.000 0.878 82 Q CA 0.485 56.394 55.803 0.177 0.000 0.944 82 Q CB 0.829 29.622 28.738 0.092 0.000 1.100 82 Q HN 0.505 nan 8.270 nan 0.000 0.509 83 Q N 1.520 121.555 119.800 0.392 0.000 2.390 83 Q HA 0.232 4.573 4.340 0.001 0.000 0.249 83 Q C -1.054 175.074 176.000 0.213 0.000 0.996 83 Q CA -0.150 55.830 55.803 0.295 0.000 0.899 83 Q CB 0.666 29.523 28.738 0.197 0.000 1.216 83 Q HN 0.248 nan 8.270 nan 0.000 0.465 84 L N 6.291 127.465 121.223 -0.081 0.000 2.562 84 L HA -0.005 4.335 4.340 0.001 0.000 0.271 84 L C 0.446 177.143 176.870 -0.288 0.000 1.167 84 L CA 0.150 54.594 54.840 -0.660 0.000 0.917 84 L CB 0.432 41.987 42.059 -0.839 0.000 1.187 84 L HN 0.912 nan 8.230 nan 0.000 0.482 85 L N 4.795 125.880 121.223 -0.231 0.000 2.162 85 L HA 0.051 4.392 4.340 0.001 0.000 0.205 85 L C 0.049 176.915 176.870 -0.006 0.000 1.086 85 L CA 0.578 55.376 54.840 -0.070 0.000 0.778 85 L CB -0.038 42.002 42.059 -0.031 0.000 0.928 85 L HN 0.630 nan 8.230 nan 0.000 0.446 86 W N 0.135 121.232 121.300 -0.338 0.000 3.419 86 W HA 0.427 5.094 4.660 0.011 0.000 0.298 86 W C -1.339 174.997 176.519 -0.304 0.000 1.260 86 W CA -1.094 56.077 57.345 -0.290 0.000 1.199 86 W CB 1.241 30.520 29.460 -0.302 0.000 1.349 86 W HN -0.352 nan 8.180 nan 0.000 0.557 87 K N 3.353 122.956 120.400 -1.328 0.000 2.427 87 K HA 0.817 5.138 4.320 0.001 0.000 0.252 87 K C -0.485 175.150 176.600 -1.609 0.000 0.931 87 K CA -0.552 55.008 56.287 -1.212 0.000 0.793 87 K CB 1.882 34.008 32.500 -0.622 0.000 1.211 87 K HN 0.789 nan 8.250 nan 0.000 0.426 88 G N 0.754 108.798 108.800 -1.261 0.000 2.608 88 G HA2 0.467 4.427 3.960 0.001 0.000 0.291 88 G HA3 0.467 4.427 3.960 0.001 0.000 0.291 88 G C -1.517 173.275 174.900 -0.179 0.000 1.425 88 G CA -0.653 44.035 45.100 -0.687 0.000 0.787 88 G HN 0.493 nan 8.290 nan 0.000 0.484 89 S N -1.045 114.685 115.700 0.050 0.000 2.607 89 S HA 0.830 5.301 4.470 0.001 0.000 0.303 89 S C -1.505 173.299 174.600 0.341 0.000 1.086 89 S CA -0.493 57.811 58.200 0.173 0.000 0.995 89 S CB 1.729 64.999 63.200 0.118 0.000 1.084 89 S HN 0.869 nan 8.310 nan 0.000 0.507 90 F N 1.482 121.552 119.950 0.201 0.000 2.605 90 F HA 0.484 5.011 4.527 -0.001 0.000 0.320 90 F C -1.083 174.892 175.800 0.291 0.000 1.159 90 F CA -0.485 57.650 58.000 0.225 0.000 0.999 90 F CB 1.078 40.191 39.000 0.189 0.000 1.258 90 F HN 0.415 nan 8.300 nan 0.000 0.464 91 K N 8.238 128.378 120.400 -0.433 0.000 2.347 91 K HA 0.367 4.688 4.320 0.001 0.000 0.262 91 K C -2.208 173.994 176.600 -0.663 0.000 1.052 91 K CA -2.052 54.014 56.287 -0.368 0.000 0.946 91 K CB 1.725 34.159 32.500 -0.111 0.000 1.220 91 K HN 0.330 nan 8.250 nan 0.000 0.450 92 P HA -0.273 nan 4.420 nan 0.000 0.217 92 P C 1.012 178.288 177.300 -0.041 0.000 1.158 92 P CA 1.529 64.466 63.100 -0.270 0.000 0.887 92 P CB 0.207 32.014 31.700 0.178 0.000 0.792 93 S N -1.338 114.376 115.700 0.024 0.000 2.584 93 S HA -0.115 4.356 4.470 0.001 0.000 0.240 93 S C 1.401 175.909 174.600 -0.154 0.000 0.975 93 S CA 0.936 59.088 58.200 -0.081 0.000 0.949 93 S CB -0.959 62.307 63.200 0.110 0.000 0.761 93 S HN 0.299 nan 8.310 nan 0.000 0.536 94 E N 0.174 120.234 120.200 -0.233 0.000 2.498 94 E HA 0.124 4.475 4.350 0.001 0.000 0.203 94 E C -0.352 175.834 176.600 -0.690 0.000 1.013 94 E CA -0.010 56.131 56.400 -0.432 0.000 0.927 94 E CB 0.305 29.706 29.700 -0.498 0.000 1.012 94 E HN 0.681 nan 8.360 nan 0.000 0.482 95 H N 0.266 119.334 119.070 -0.004 0.000 2.712 95 H HA 0.218 4.772 4.556 -0.002 0.000 0.226 95 H C -0.702 174.681 175.328 0.091 0.000 1.422 95 H CA -0.202 55.901 56.048 0.091 0.000 1.270 95 H CB 0.398 30.309 29.762 0.247 0.000 1.891 95 H HN -0.121 nan 8.280 nan 0.000 0.518 96 V N 2.048 121.988 119.914 0.044 0.000 2.498 96 V HA 0.122 4.243 4.120 0.001 0.000 0.279 96 V C 0.516 176.636 176.094 0.042 0.000 1.048 96 V CA -0.137 62.162 62.300 -0.002 0.000 0.967 96 V CB 1.812 33.494 31.823 -0.236 0.000 0.988 96 V HN 0.402 nan 8.190 nan 0.000 0.473 97 K N 7.114 127.569 120.400 0.091 0.000 2.559 97 K HA 0.488 4.809 4.320 0.001 0.000 0.249 97 K C -2.870 173.812 176.600 0.136 0.000 0.958 97 K CA -1.816 54.530 56.287 0.098 0.000 0.901 97 K CB 2.087 34.648 32.500 0.102 0.000 1.124 97 K HN 0.351 nan 8.250 nan 0.000 0.437 98 P HA 0.036 nan 4.420 nan 0.000 0.269 98 P C -0.785 176.646 177.300 0.218 0.000 1.215 98 P CA -0.165 63.106 63.100 0.285 0.000 0.780 98 P CB 0.522 32.371 31.700 0.249 0.000 0.898 99 R N 1.169 121.769 120.500 0.166 0.000 2.594 99 R HA 0.428 4.769 4.340 0.001 0.000 0.272 99 R C 0.293 176.619 176.300 0.043 0.000 1.074 99 R CA -0.425 55.669 56.100 -0.011 0.000 1.105 99 R CB 0.352 30.503 30.300 -0.249 0.000 1.008 99 R HN 0.520 nan 8.270 nan 0.000 0.472 100 A N 4.741 127.589 122.820 0.046 0.000 2.498 100 A HA 0.250 4.571 4.320 0.001 0.000 0.239 100 A C -2.001 175.643 177.584 0.100 0.000 1.068 100 A CA -1.083 51.002 52.037 0.081 0.000 0.766 100 A CB -0.170 18.873 19.000 0.072 0.000 1.003 100 A HN 0.413 nan 8.150 nan 0.000 0.497 101 P HA 0.472 nan 4.420 nan 0.000 0.274 101 P C 0.381 177.768 177.300 0.144 0.000 1.237 101 P CA 0.113 63.334 63.100 0.202 0.000 0.793 101 P CB 1.137 32.989 31.700 0.253 0.000 0.977 102 G N 0.030 108.928 108.800 0.163 0.000 3.022 102 G HA2 0.398 4.359 3.960 0.001 0.000 0.284 102 G HA3 0.398 4.359 3.960 0.001 0.000 0.284 102 G C -0.834 174.160 174.900 0.157 0.000 1.375 102 G CA -0.776 44.402 45.100 0.130 0.000 0.902 102 G HN 0.494 nan 8.290 nan 0.000 0.538 103 N N -1.454 117.317 118.700 0.118 0.000 2.758 103 N HA -0.142 4.599 4.740 0.001 0.000 0.248 103 N C -0.216 175.376 175.510 0.136 0.000 1.076 103 N CA 0.383 53.499 53.050 0.111 0.000 0.696 103 N CB -0.928 37.617 38.487 0.097 0.000 0.979 103 N HN 0.480 nan 8.380 nan 0.000 0.550 104 L N 1.532 122.836 121.223 0.134 0.000 2.456 104 L HA 0.244 4.585 4.340 0.001 0.000 0.277 104 L C 0.689 177.603 176.870 0.073 0.000 1.124 104 L CA 0.313 55.233 54.840 0.133 0.000 0.880 104 L CB 0.268 42.377 42.059 0.083 0.000 1.192 104 L HN 0.308 nan 8.230 nan 0.000 0.463 105 T N 2.201 116.780 114.554 0.041 0.000 2.887 105 T HA 0.731 5.081 4.350 0.001 0.000 0.288 105 T C -0.486 174.122 174.700 -0.153 0.000 1.021 105 T CA -0.869 61.234 62.100 0.004 0.000 1.000 105 T CB 1.558 70.484 68.868 0.096 0.000 1.034 105 T HN 0.236 nan 8.240 nan 0.000 0.467 106 V N 2.996 122.824 119.914 -0.143 0.000 2.435 106 V HA 0.423 4.543 4.120 0.001 0.000 0.290 106 V C -0.282 175.774 176.094 -0.062 0.000 1.030 106 V CA -0.837 61.267 62.300 -0.326 0.000 0.881 106 V CB 0.735 32.193 31.823 -0.608 0.000 0.983 106 V HN 0.982 nan 8.190 nan 0.000 0.445 107 H N 2.326 121.263 119.070 -0.222 0.000 2.481 107 H HA 0.523 5.080 4.556 0.002 0.000 0.333 107 H C 0.007 175.248 175.328 -0.145 0.000 1.066 107 H CA -0.567 55.394 56.048 -0.145 0.000 1.209 107 H CB 1.740 31.437 29.762 -0.108 0.000 1.445 107 H HN 0.719 nan 8.280 nan 0.000 0.488 108 T N 0.557 115.127 114.554 0.028 0.000 3.630 108 T HA 0.095 4.446 4.350 0.001 0.000 0.238 108 T C 0.641 175.350 174.700 0.015 0.000 1.195 108 T CA -0.699 61.405 62.100 0.007 0.000 1.433 108 T CB 0.521 69.404 68.868 0.026 0.000 0.940 108 T HN 0.468 nan 8.240 nan 0.000 0.641 109 Q N 0.487 120.292 119.800 0.008 0.000 2.200 109 Q HA 0.238 4.578 4.340 0.001 0.000 0.197 109 Q C 0.996 176.997 176.000 0.003 0.000 0.953 109 Q CA 0.685 56.486 55.803 -0.003 0.000 0.851 109 Q CB 0.170 28.895 28.738 -0.021 0.000 0.938 109 Q HN 0.523 nan 8.270 nan 0.000 0.488 110 V N 0.982 120.898 119.914 0.004 0.000 2.863 110 V HA 0.114 4.235 4.120 0.001 0.000 0.307 110 V C 1.099 177.200 176.094 0.011 0.000 1.061 110 V CA 0.131 62.433 62.300 0.005 0.000 1.024 110 V CB 1.802 33.625 31.823 -0.000 0.000 1.049 110 V HN 0.191 nan 8.190 nan 0.000 0.471 111 S N 0.440 116.149 115.700 0.015 0.000 2.475 111 S HA -0.045 4.426 4.470 0.001 0.000 0.224 111 S C 1.361 175.975 174.600 0.022 0.000 1.042 111 S CA 0.092 58.306 58.200 0.024 0.000 0.935 111 S CB -0.067 63.149 63.200 0.026 0.000 0.801 111 S HN 0.861 nan 8.310 nan 0.000 0.509 112 D N 2.307 122.715 120.400 0.014 0.000 2.095 112 D HA -0.063 4.578 4.640 0.001 0.000 0.192 112 D C 1.171 177.476 176.300 0.009 0.000 0.990 112 D CA 1.476 55.484 54.000 0.013 0.000 0.836 112 D CB -0.510 40.294 40.800 0.007 0.000 0.979 112 D HN 0.483 nan 8.370 nan 0.000 0.447 113 T N -0.935 113.618 114.554 -0.003 0.000 2.888 113 T HA 0.528 4.879 4.350 0.001 0.000 0.284 113 T C -0.277 174.401 174.700 -0.036 0.000 1.017 113 T CA -1.002 61.086 62.100 -0.019 0.000 1.022 113 T CB 2.295 71.149 68.868 -0.024 0.000 1.013 113 T HN -0.057 nan 8.240 nan 0.000 0.465 114 L N 2.580 123.762 121.223 -0.069 0.000 2.289 114 L HA 0.700 5.041 4.340 0.001 0.000 0.285 114 L C -0.999 175.774 176.870 -0.162 0.000 1.049 114 L CA -1.012 53.754 54.840 -0.123 0.000 0.804 114 L CB 1.102 43.064 42.059 -0.162 0.000 1.195 114 L HN 0.750 nan 8.230 nan 0.000 0.428 115 L N 6.061 127.184 121.223 -0.168 0.000 2.282 115 L HA 0.564 4.905 4.340 0.001 0.000 0.288 115 L C -1.301 175.358 176.870 -0.352 0.000 1.033 115 L CA -0.031 54.693 54.840 -0.192 0.000 0.807 115 L CB 1.154 43.157 42.059 -0.092 0.000 1.209 115 L HN 0.595 nan 8.230 nan 0.000 0.423 116 L N 4.761 125.816 121.223 -0.280 0.000 2.333 116 L HA 0.669 5.010 4.340 0.001 0.000 0.280 116 L C -0.247 176.532 176.870 -0.151 0.000 1.004 116 L CA -0.439 54.261 54.840 -0.234 0.000 0.820 116 L CB 2.071 44.080 42.059 -0.084 0.000 1.247 116 L HN 0.766 nan 8.230 nan 0.000 0.416 117 T N -0.768 113.656 114.554 -0.217 0.000 2.900 117 T HA 0.745 5.095 4.350 0.001 0.000 0.295 117 T C -1.033 173.698 174.700 0.053 0.000 1.044 117 T CA -0.601 61.349 62.100 -0.249 0.000 0.995 117 T CB 1.817 70.508 68.868 -0.296 0.000 1.072 117 T HN 0.640 nan 8.240 nan 0.000 0.473 118 W N 0.099 121.309 121.300 -0.150 0.000 3.003 118 W HA 0.803 5.467 4.660 0.006 0.000 0.362 118 W C -1.363 175.096 176.519 -0.102 0.000 1.213 118 W CA -1.135 56.141 57.345 -0.116 0.000 1.157 118 W CB 0.640 30.020 29.460 -0.135 0.000 1.493 118 W HN 0.642 nan 8.180 nan 0.000 0.589 119 S N 0.723 116.530 115.700 0.178 0.000 2.549 119 S HA 0.308 4.779 4.470 0.001 0.000 0.297 119 S C -0.821 173.890 174.600 0.186 0.000 1.115 119 S CA -0.900 57.354 58.200 0.089 0.000 1.059 119 S CB 1.084 64.344 63.200 0.100 0.000 1.046 119 S HN 0.488 nan 8.310 nan 0.000 0.506 120 N N 2.778 121.554 118.700 0.126 0.000 2.408 120 N HA 0.211 4.951 4.740 0.001 0.000 0.257 120 N C -1.300 174.314 175.510 0.173 0.000 1.064 120 N CA -1.903 51.268 53.050 0.201 0.000 0.952 120 N CB 0.895 39.403 38.487 0.035 0.000 1.093 120 N HN 0.286 nan 8.380 nan 0.000 0.490 121 P HA -0.173 nan 4.420 nan 0.000 0.218 121 P C -0.442 176.773 177.300 -0.141 0.000 1.148 121 P CA 1.256 64.321 63.100 -0.059 0.000 0.822 121 P CB 0.034 31.615 31.700 -0.199 0.000 0.784 122 Y N 0.633 121.035 120.300 0.170 0.000 2.304 122 Y HA 0.312 4.861 4.550 -0.001 0.000 0.327 122 Y C -1.664 174.409 175.900 0.288 0.000 1.209 122 Y CA -2.700 55.520 58.100 0.199 0.000 1.299 122 Y CB -0.694 37.893 38.460 0.211 0.000 1.249 122 Y HN -0.094 nan 8.280 nan 0.000 0.519 123 P HA 0.069 nan 4.420 nan 0.000 0.272 123 P C -2.141 175.203 177.300 0.074 0.000 1.223 123 P CA -1.212 61.989 63.100 0.168 0.000 0.784 123 P CB 0.483 32.225 31.700 0.070 0.000 0.923 124 P HA -0.167 nan 4.420 nan 0.000 0.220 124 P C 0.691 177.743 177.300 -0.414 0.000 1.148 124 P CA 1.374 63.919 63.100 -0.925 0.000 0.803 124 P CB -0.189 31.096 31.700 -0.690 0.000 0.782 125 D N -2.517 117.769 120.400 -0.189 0.000 2.363 125 D HA -0.081 4.560 4.640 0.001 0.000 0.220 125 D C 0.590 176.827 176.300 -0.104 0.000 0.994 125 D CA 0.246 54.176 54.000 -0.116 0.000 0.890 125 D CB -1.185 39.554 40.800 -0.102 0.000 0.906 125 D HN 0.071 nan 8.370 nan 0.000 0.530 126 N N 0.276 118.950 118.700 -0.042 0.000 2.520 126 N HA -0.087 4.654 4.740 0.001 0.000 0.273 126 N C 0.095 175.649 175.510 0.074 0.000 1.155 126 N CA -0.304 52.716 53.050 -0.051 0.000 0.967 126 N CB 0.498 39.039 38.487 0.090 0.000 1.092 126 N HN -0.109 nan 8.380 nan 0.000 0.457 127 Y N 2.444 122.756 120.300 0.021 0.000 2.556 127 Y HA -0.063 4.488 4.550 0.000 0.000 0.290 127 Y C 1.839 177.812 175.900 0.120 0.000 1.149 127 Y CA 0.549 58.712 58.100 0.106 0.000 1.329 127 Y CB -0.119 38.440 38.460 0.164 0.000 0.975 127 Y HN 0.509 nan 8.280 nan 0.000 0.561 128 L N -2.671 118.596 121.223 0.074 0.000 2.463 128 L HA -0.105 4.236 4.340 0.001 0.000 0.219 128 L C 2.084 178.952 176.870 -0.004 0.000 1.088 128 L CA 0.193 54.952 54.840 -0.135 0.000 0.849 128 L CB -0.425 41.223 42.059 -0.686 0.000 1.012 128 L HN 0.115 nan 8.230 nan 0.000 0.468 129 Y N 1.872 122.157 120.300 -0.026 0.000 2.029 129 Y HA -0.374 4.177 4.550 0.002 0.000 0.269 129 Y C 2.144 178.078 175.900 0.057 0.000 1.201 129 Y CA 2.089 60.235 58.100 0.076 0.000 1.115 129 Y CB -0.117 38.403 38.460 0.100 0.000 0.945 129 Y HN 0.221 nan 8.280 nan 0.000 0.497 130 N N -0.987 117.839 118.700 0.211 0.000 2.449 130 N HA -0.077 4.664 4.740 0.001 0.000 0.191 130 N C 0.408 175.801 175.510 -0.194 0.000 1.161 130 N CA 0.564 53.621 53.050 0.012 0.000 0.863 130 N CB -0.151 38.332 38.487 -0.008 0.000 0.980 130 N HN 0.571 nan 8.380 nan 0.000 0.458 131 H N -0.478 118.571 119.070 -0.034 0.000 2.755 131 H HA 0.215 4.773 4.556 0.002 0.000 0.273 131 H C -0.190 174.995 175.328 -0.238 0.000 1.055 131 H CA -0.303 55.679 56.048 -0.110 0.000 1.191 131 H CB 0.989 30.712 29.762 -0.064 0.000 1.536 131 H HN 0.014 nan 8.280 nan 0.000 0.529 132 L N 1.925 123.060 121.223 -0.147 0.000 2.334 132 L HA 0.225 4.566 4.340 0.001 0.000 0.277 132 L C 0.991 177.616 176.870 -0.407 0.000 1.075 132 L CA -0.087 54.553 54.840 -0.334 0.000 0.804 132 L CB 1.492 43.351 42.059 -0.333 0.000 1.174 132 L HN 0.129 nan 8.230 nan 0.000 0.438 133 T N -0.802 113.464 114.554 -0.479 0.000 2.916 133 T HA 0.779 5.130 4.350 0.001 0.000 0.292 133 T C -0.634 173.911 174.700 -0.259 0.000 1.064 133 T CA -0.640 61.320 62.100 -0.234 0.000 1.011 133 T CB 1.495 70.377 68.868 0.024 0.000 1.152 133 T HN 0.220 nan 8.240 nan 0.000 0.510 134 Y N -0.596 119.894 120.300 0.318 0.000 2.773 134 Y HA 0.812 5.363 4.550 0.002 0.000 0.323 134 Y C 0.016 176.089 175.900 0.289 0.000 1.183 134 Y CA -1.412 56.898 58.100 0.349 0.000 1.144 134 Y CB 1.675 40.291 38.460 0.260 0.000 1.340 134 Y HN 1.100 nan 8.280 nan 0.000 0.531 135 A N 0.508 123.503 122.820 0.292 0.000 2.442 135 A HA 0.670 4.991 4.320 0.001 0.000 0.284 135 A C -1.895 175.750 177.584 0.101 0.000 1.058 135 A CA -0.530 51.577 52.037 0.117 0.000 0.738 135 A CB 0.550 19.437 19.000 -0.189 0.000 1.242 135 A HN 0.424 nan 8.150 nan 0.000 0.421 136 V N 2.274 122.260 119.914 0.120 0.000 2.612 136 V HA 0.507 4.627 4.120 0.001 0.000 0.301 136 V C -0.108 176.116 176.094 0.217 0.000 1.046 136 V CA -0.698 61.649 62.300 0.079 0.000 0.946 136 V CB 1.859 33.670 31.823 -0.021 0.000 1.003 136 V HN 0.880 nan 8.190 nan 0.000 0.459 137 N N 3.677 122.462 118.700 0.142 0.000 2.399 137 N HA 0.542 5.283 4.740 0.001 0.000 0.280 137 N C -1.333 174.340 175.510 0.273 0.000 1.008 137 N CA -0.366 52.773 53.050 0.147 0.000 0.894 137 N CB 1.165 39.489 38.487 -0.271 0.000 1.273 137 N HN 0.605 nan 8.380 nan 0.000 0.486 138 I N 3.469 124.271 120.570 0.388 0.000 2.447 138 I HA 0.502 4.673 4.170 0.001 0.000 0.287 138 I C -1.112 175.278 176.117 0.455 0.000 1.023 138 I CA -0.900 60.597 61.300 0.328 0.000 1.083 138 I CB 1.132 39.294 38.000 0.270 0.000 1.245 138 I HN 0.620 nan 8.210 nan 0.000 0.434 139 W N 4.748 126.146 121.300 0.163 0.000 3.083 139 W HA 0.698 5.363 4.660 0.009 0.000 0.333 139 W C -1.194 175.450 176.519 0.209 0.000 1.217 139 W CA -1.083 56.382 57.345 0.200 0.000 1.170 139 W CB 0.944 30.464 29.460 0.100 0.000 1.437 139 W HN 0.319 nan 8.180 nan 0.000 0.557 140 S N 0.773 116.665 115.700 0.319 0.000 2.562 140 S HA 0.160 4.631 4.470 0.001 0.000 0.275 140 S C 0.787 175.389 174.600 0.004 0.000 1.281 140 S CA -0.151 57.997 58.200 -0.087 0.000 1.045 140 S CB 1.179 64.297 63.200 -0.137 0.000 0.962 140 S HN 0.684 nan 8.310 nan 0.000 0.503 141 E N 2.416 122.507 120.200 -0.183 0.000 2.046 141 E HA -0.156 4.195 4.350 0.001 0.000 0.190 141 E C 1.515 178.113 176.600 -0.004 0.000 0.982 141 E CA 1.345 57.716 56.400 -0.049 0.000 0.800 141 E CB -0.121 29.497 29.700 -0.137 0.000 0.756 141 E HN 0.836 nan 8.360 nan 0.000 0.449 142 N N 0.517 119.172 118.700 -0.074 0.000 2.354 142 N HA -0.125 4.616 4.740 0.001 0.000 0.179 142 N C 0.400 175.898 175.510 -0.020 0.000 1.021 142 N CA 0.925 53.945 53.050 -0.049 0.000 0.887 142 N CB 0.027 38.466 38.487 -0.079 0.000 0.974 142 N HN -0.074 nan 8.380 nan 0.000 0.437 143 D N 0.057 120.449 120.400 -0.013 0.000 2.683 143 D HA 0.330 4.971 4.640 0.001 0.000 0.309 143 D C -1.937 174.425 176.300 0.103 0.000 1.238 143 D CA -2.424 51.592 54.000 0.026 0.000 0.936 143 D CB 0.865 41.667 40.800 0.004 0.000 1.001 143 D HN -0.014 nan 8.370 nan 0.000 0.505 144 P HA -0.105 nan 4.420 nan 0.000 0.219 144 P C 1.276 178.667 177.300 0.153 0.000 1.146 144 P CA 0.986 64.177 63.100 0.151 0.000 0.808 144 P CB 0.281 31.986 31.700 0.009 0.000 0.779 145 A N 0.083 122.969 122.820 0.110 0.000 1.884 145 A HA -0.226 4.095 4.320 0.001 0.000 0.219 145 A C 1.541 179.230 177.584 0.175 0.000 1.197 145 A CA 1.832 53.942 52.037 0.122 0.000 0.637 145 A CB -1.550 17.487 19.000 0.062 0.000 0.827 145 A HN 0.143 nan 8.150 nan 0.000 0.450 146 D N -0.282 120.209 120.400 0.151 0.000 2.453 146 D HA 0.411 5.052 4.640 0.001 0.000 0.223 146 D C -0.678 175.760 176.300 0.230 0.000 1.183 146 D CA -0.374 53.698 54.000 0.119 0.000 0.933 146 D CB -0.519 40.340 40.800 0.098 0.000 1.038 146 D HN 0.259 nan 8.370 nan 0.000 0.513 147 F N 1.318 121.320 119.950 0.088 0.000 2.563 147 F HA 0.669 5.197 4.527 0.002 0.000 0.316 147 F C -0.652 175.182 175.800 0.058 0.000 1.076 147 F CA -1.129 56.949 58.000 0.129 0.000 0.921 147 F CB 1.339 40.391 39.000 0.086 0.000 1.209 147 F HN -0.120 nan 8.300 nan 0.000 0.462 148 R N 3.282 123.848 120.500 0.110 0.000 2.854 148 R HA 0.735 5.076 4.340 0.001 0.000 0.271 148 R C -1.472 174.876 176.300 0.080 0.000 0.996 148 R CA -1.123 54.903 56.100 -0.124 0.000 0.961 148 R CB 2.704 32.904 30.300 -0.167 0.000 1.182 148 R HN 0.765 nan 8.270 nan 0.000 0.479 149 I N 2.491 122.992 120.570 -0.114 0.000 2.439 149 I HA 0.279 4.450 4.170 0.001 0.000 0.283 149 I C -1.082 174.958 176.117 -0.128 0.000 1.023 149 I CA -0.717 60.602 61.300 0.031 0.000 1.100 149 I CB 1.181 39.245 38.000 0.107 0.000 1.238 149 I HN 0.425 nan 8.210 nan 0.000 0.445 150 Y N 4.671 125.025 120.300 0.090 0.000 2.308 150 Y HA 0.310 4.861 4.550 0.002 0.000 0.329 150 Y C 0.443 176.411 175.900 0.114 0.000 1.111 150 Y CA -0.549 57.608 58.100 0.097 0.000 1.179 150 Y CB 1.006 39.526 38.460 0.101 0.000 1.201 150 Y HN 0.392 nan 8.280 nan 0.000 0.483 151 Q N 3.077 123.027 119.800 0.249 0.000 2.368 151 Q HA 0.294 4.635 4.340 0.001 0.000 0.256 151 Q C -0.983 175.164 176.000 0.245 0.000 0.980 151 Q CA -0.563 55.381 55.803 0.234 0.000 0.887 151 Q CB 1.874 30.729 28.738 0.196 0.000 1.221 151 Q HN 0.475 nan 8.270 nan 0.000 0.458 152 V N 3.435 123.487 119.914 0.229 0.000 2.339 152 V HA 0.091 4.212 4.120 0.001 0.000 0.261 152 V C 1.284 177.352 176.094 -0.044 0.000 1.058 152 V CA 0.072 62.383 62.300 0.019 0.000 0.897 152 V CB 0.484 32.358 31.823 0.086 0.000 1.052 152 V HN 0.792 nan 8.190 nan 0.000 0.480 153 T N 1.209 115.749 114.554 -0.023 0.000 3.186 153 T HA 0.245 4.596 4.350 0.001 0.000 0.257 153 T C 0.106 174.879 174.700 0.121 0.000 1.029 153 T CA -0.179 61.985 62.100 0.106 0.000 0.916 153 T CB -0.520 68.466 68.868 0.197 0.000 1.041 153 T HN 0.524 nan 8.240 nan 0.000 0.562 154 Y N -1.442 118.976 120.300 0.197 0.000 2.650 154 Y HA 0.713 5.265 4.550 0.004 0.000 0.331 154 Y C 1.002 177.001 175.900 0.165 0.000 1.082 154 Y CA -1.984 56.200 58.100 0.141 0.000 1.171 154 Y CB 0.789 39.314 38.460 0.108 0.000 1.326 154 Y HN -0.169 nan 8.280 nan 0.000 0.513 155 L N -0.484 120.902 121.223 0.272 0.000 2.131 155 L HA 0.042 4.383 4.340 0.001 0.000 0.206 155 L C 0.177 177.164 176.870 0.196 0.000 1.087 155 L CA 0.700 55.647 54.840 0.179 0.000 0.767 155 L CB -0.522 41.605 42.059 0.113 0.000 0.917 155 L HN 0.603 nan 8.230 nan 0.000 0.441 156 E N 1.879 122.231 120.200 0.254 0.000 2.452 156 E HA -0.015 4.336 4.350 0.001 0.000 0.261 156 E C -1.938 174.627 176.600 -0.057 0.000 0.987 156 E CA -1.264 55.205 56.400 0.115 0.000 0.926 156 E CB -0.043 29.742 29.700 0.143 0.000 0.934 156 E HN 0.054 nan 8.360 nan 0.000 0.452 157 P HA 0.120 nan 4.420 nan 0.000 0.214 157 P C -0.973 175.198 177.300 -1.882 0.000 1.807 157 P CA -0.089 62.197 63.100 -1.357 0.000 0.921 157 P CB 0.344 31.224 31.700 -1.368 0.000 1.835 158 S N 0.751 115.903 115.700 -0.914 0.000 2.599 158 S HA 0.721 5.192 4.470 0.001 0.000 0.294 158 S C -0.964 173.661 174.600 0.041 0.000 1.094 158 S CA -0.615 57.288 58.200 -0.496 0.000 0.931 158 S CB 1.740 64.823 63.200 -0.195 0.000 1.093 158 S HN 0.195 nan 8.310 nan 0.000 0.488 159 L N 1.865 123.159 121.223 0.118 0.000 2.455 159 L HA 0.621 4.962 4.340 0.001 0.000 0.264 159 L C -1.465 175.415 176.870 0.017 0.000 0.968 159 L CA -0.277 54.681 54.840 0.197 0.000 0.827 159 L CB 1.682 43.892 42.059 0.251 0.000 1.317 159 L HN 0.671 nan 8.230 nan 0.000 0.407 160 R N 5.994 126.498 120.500 0.006 0.000 2.439 160 R HA 0.729 5.070 4.340 0.001 0.000 0.310 160 R C -1.016 175.231 176.300 -0.089 0.000 0.955 160 R CA -0.657 55.408 56.100 -0.057 0.000 0.853 160 R CB 1.669 31.949 30.300 -0.033 0.000 1.171 160 R HN 0.759 nan 8.270 nan 0.000 0.449 161 I N -0.747 119.733 120.570 -0.150 0.000 2.465 161 I HA 0.631 4.802 4.170 0.001 0.000 0.291 161 I C -0.025 176.053 176.117 -0.065 0.000 1.014 161 I CA -1.146 60.060 61.300 -0.156 0.000 1.093 161 I CB 2.145 39.931 38.000 -0.357 0.000 1.267 161 I HN 0.523 nan 8.210 nan 0.000 0.431 162 A N 4.472 127.289 122.820 -0.006 0.000 2.484 162 A HA 0.509 4.829 4.320 0.001 0.000 0.268 162 A C 1.369 178.965 177.584 0.020 0.000 1.114 162 A CA 0.258 52.303 52.037 0.013 0.000 0.780 162 A CB 0.424 19.444 19.000 0.034 0.000 1.061 162 A HN 1.165 nan 8.150 nan 0.000 0.505 163 A N 2.616 125.449 122.820 0.020 0.000 2.186 163 A HA -0.032 4.289 4.320 0.001 0.000 0.219 163 A C 1.961 179.578 177.584 0.055 0.000 1.159 163 A CA 1.714 53.777 52.037 0.043 0.000 0.680 163 A CB -0.486 18.546 19.000 0.053 0.000 0.787 163 A HN 0.859 nan 8.150 nan 0.000 0.467 164 S N -0.245 115.483 115.700 0.046 0.000 2.641 164 S HA -0.024 4.447 4.470 0.001 0.000 0.239 164 S C 1.323 175.956 174.600 0.055 0.000 0.972 164 S CA 1.304 59.533 58.200 0.048 0.000 0.954 164 S CB -0.469 62.755 63.200 0.040 0.000 0.767 164 S HN 0.900 nan 8.310 nan 0.000 0.539 165 T N -1.524 113.067 114.554 0.062 0.000 3.209 165 T HA 0.418 4.768 4.350 0.001 0.000 0.295 165 T C -0.012 174.733 174.700 0.075 0.000 0.977 165 T CA -0.407 61.734 62.100 0.069 0.000 0.922 165 T CB -0.217 68.701 68.868 0.084 0.000 1.152 165 T HN 0.181 nan 8.240 nan 0.000 0.527 166 L N 1.972 123.250 121.223 0.091 0.000 2.353 166 L HA 0.512 4.853 4.340 0.001 0.000 0.270 166 L C -0.342 176.670 176.870 0.237 0.000 1.003 166 L CA -1.068 53.862 54.840 0.150 0.000 0.862 166 L CB 1.619 43.733 42.059 0.091 0.000 1.221 166 L HN -0.018 nan 8.230 nan 0.000 0.430 167 K N 2.523 123.085 120.400 0.270 0.000 2.367 167 K HA 0.052 4.373 4.320 0.001 0.000 0.275 167 K C 0.751 177.403 176.600 0.088 0.000 1.125 167 K CA -0.100 56.267 56.287 0.133 0.000 1.133 167 K CB 0.271 32.809 32.500 0.063 0.000 0.875 167 K HN 0.692 nan 8.250 nan 0.000 0.467 168 S N 1.770 117.512 115.700 0.070 0.000 2.612 168 S HA 0.248 4.718 4.470 0.001 0.000 0.253 168 S C 1.496 176.053 174.600 -0.071 0.000 1.346 168 S CA -0.198 58.024 58.200 0.036 0.000 0.976 168 S CB 0.676 63.920 63.200 0.074 0.000 0.949 168 S HN 0.907 nan 8.310 nan 0.000 0.584 169 G N 0.024 108.775 108.800 -0.082 0.000 2.377 169 G HA2 -0.287 3.674 3.960 0.001 0.000 0.250 169 G HA3 -0.287 3.674 3.960 0.001 0.000 0.250 169 G C 0.196 174.841 174.900 -0.425 0.000 1.039 169 G CA 0.483 45.526 45.100 -0.095 0.000 0.625 169 G HN 1.332 nan 8.290 nan 0.000 0.526 170 I N -0.188 120.053 120.570 -0.548 0.000 3.062 170 I HA 0.776 4.947 4.170 0.001 0.000 0.318 170 I C 0.470 176.048 176.117 -0.898 0.000 1.026 170 I CA -0.443 60.470 61.300 -0.645 0.000 1.096 170 I CB 1.947 39.606 38.000 -0.569 0.000 1.348 170 I HN 0.325 nan 8.210 nan 0.000 0.543 171 S N 1.327 116.593 115.700 -0.724 0.000 2.437 171 S HA 0.592 5.063 4.470 0.001 0.000 0.305 171 S C -1.020 173.075 174.600 -0.842 0.000 1.109 171 S CA -0.581 57.206 58.200 -0.690 0.000 1.099 171 S CB 0.578 63.560 63.200 -0.363 0.000 1.004 171 S HN 0.499 nan 8.310 nan 0.000 0.475 172 Y N 1.414 121.060 120.300 -1.090 0.000 2.453 172 Y HA 0.614 5.164 4.550 0.000 0.000 0.326 172 Y C 1.058 176.260 175.900 -1.164 0.000 1.186 172 Y CA -0.995 56.396 58.100 -1.181 0.000 1.200 172 Y CB 1.375 38.944 38.460 -1.486 0.000 1.247 172 Y HN 0.558 nan 8.280 nan 0.000 0.482 173 R N 1.058 121.034 120.500 -0.873 0.000 2.803 173 R HA 0.910 5.251 4.340 0.001 0.000 0.276 173 R C -1.295 174.580 176.300 -0.709 0.000 0.978 173 R CA -1.241 54.348 56.100 -0.852 0.000 0.939 173 R CB 2.124 31.622 30.300 -1.337 0.000 1.179 173 R HN 0.722 nan 8.270 nan 0.000 0.472 174 A N 1.846 124.504 122.820 -0.270 0.000 2.515 174 A HA 0.824 5.145 4.320 0.001 0.000 0.296 174 A C -1.080 176.488 177.584 -0.027 0.000 1.094 174 A CA -0.924 51.082 52.037 -0.053 0.000 0.718 174 A CB 1.887 20.971 19.000 0.140 0.000 1.307 174 A HN 0.898 nan 8.150 nan 0.000 0.408 175 R N -0.454 120.057 120.500 0.018 0.000 2.664 175 R HA 0.771 5.112 4.340 0.001 0.000 0.266 175 R C -2.259 174.099 176.300 0.096 0.000 1.046 175 R CA -0.678 55.451 56.100 0.048 0.000 0.885 175 R CB 1.432 31.756 30.300 0.040 0.000 1.254 175 R HN 1.060 nan 8.270 nan 0.000 0.465 176 V N 1.575 121.589 119.914 0.165 0.000 3.007 176 V HA 0.766 4.887 4.120 0.001 0.000 0.311 176 V C -1.143 175.058 176.094 0.180 0.000 1.120 176 V CA -0.770 61.589 62.300 0.099 0.000 0.980 176 V CB 2.298 33.761 31.823 -0.600 0.000 1.033 176 V HN 0.958 nan 8.190 nan 0.000 0.429 177 R N 4.279 124.790 120.500 0.018 0.000 2.905 177 R HA 1.001 5.342 4.340 0.001 0.000 0.260 177 R C -1.070 175.366 176.300 0.226 0.000 1.086 177 R CA -0.529 55.516 56.100 -0.093 0.000 0.978 177 R CB 2.113 31.975 30.300 -0.730 0.000 1.215 177 R HN 1.057 nan 8.270 nan 0.000 0.480 178 A N 0.560 123.601 122.820 0.368 0.000 2.556 178 A HA 0.769 5.090 4.320 0.001 0.000 0.294 178 A C -1.927 175.883 177.584 0.377 0.000 1.091 178 A CA -0.698 51.568 52.037 0.382 0.000 0.704 178 A CB 1.736 20.836 19.000 0.167 0.000 1.300 178 A HN 0.812 nan 8.150 nan 0.000 0.406 179 W N -0.211 120.956 121.300 -0.222 0.000 3.074 179 W HA 0.764 5.429 4.660 0.008 0.000 0.332 179 W C -1.570 174.744 176.519 -0.341 0.000 1.253 179 W CA -0.868 56.216 57.345 -0.434 0.000 1.180 179 W CB 1.276 30.095 29.460 -1.068 0.000 1.445 179 W HN 1.460 nan 8.180 nan 0.000 0.573 180 A N 2.613 125.019 122.820 -0.691 0.000 2.323 180 A HA 0.285 4.606 4.320 0.001 0.000 0.305 180 A C 0.748 177.691 177.584 -1.068 0.000 1.275 180 A CA -0.484 51.073 52.037 -0.800 0.000 0.804 180 A CB 1.496 20.268 19.000 -0.380 0.000 1.152 180 A HN 0.797 nan 8.150 nan 0.000 0.487 181 Q N 1.777 120.652 119.800 -1.542 0.000 2.135 181 Q HA -0.283 4.058 4.340 0.001 0.000 0.204 181 Q C 2.278 177.929 176.000 -0.580 0.000 0.981 181 Q CA 2.456 57.500 55.803 -1.264 0.000 0.856 181 Q CB -0.269 27.943 28.738 -0.876 0.000 0.902 181 Q HN 1.049 nan 8.270 nan 0.000 0.425 182 C N 0.009 119.020 119.300 -0.481 0.000 2.403 182 C HA -0.158 4.303 4.460 0.001 0.000 0.277 182 C C 1.980 176.632 174.990 -0.563 0.000 1.248 182 C CA 0.901 59.615 59.018 -0.507 0.000 1.762 182 C CB -1.301 25.945 27.740 -0.824 0.000 2.014 182 C HN 0.576 nan 8.230 nan 0.000 0.486 183 Y N -0.360 119.646 120.300 -0.491 0.000 2.485 183 Y HA 0.205 4.754 4.550 -0.001 0.000 0.260 183 Y C 1.227 176.939 175.900 -0.313 0.000 1.173 183 Y CA 0.473 58.328 58.100 -0.408 0.000 1.252 183 Y CB -0.271 37.909 38.460 -0.466 0.000 1.123 183 Y HN 0.486 nan 8.280 nan 0.000 0.524 184 N N 1.324 119.910 118.700 -0.189 0.000 2.714 184 N HA -0.191 4.550 4.740 0.001 0.000 0.252 184 N C -0.060 175.449 175.510 -0.001 0.000 1.014 184 N CA 1.010 54.018 53.050 -0.070 0.000 0.735 184 N CB -0.804 37.641 38.487 -0.069 0.000 0.924 184 N HN 0.448 nan 8.380 nan 0.000 0.540 185 T N -3.359 111.186 114.554 -0.015 0.000 2.754 185 T HA 0.550 4.900 4.350 0.001 0.000 0.286 185 T C 1.087 175.844 174.700 0.095 0.000 0.997 185 T CA -0.013 62.097 62.100 0.016 0.000 0.982 185 T CB 1.087 69.921 68.868 -0.057 0.000 1.027 185 T HN 0.356 nan 8.240 nan 0.000 0.529 186 T N -2.003 112.572 114.554 0.034 0.000 2.880 186 T HA 0.454 4.805 4.350 0.001 0.000 0.279 186 T C -0.313 174.355 174.700 -0.053 0.000 0.990 186 T CA -1.122 60.962 62.100 -0.026 0.000 0.938 186 T CB 0.239 69.128 68.868 0.035 0.000 1.206 186 T HN 0.754 nan 8.240 nan 0.000 0.573 187 W N 1.321 122.610 121.300 -0.019 0.000 2.184 187 W HA 0.453 5.103 4.660 -0.017 0.000 0.338 187 W C 1.346 177.816 176.519 -0.082 0.000 1.257 187 W CA -0.523 56.776 57.345 -0.077 0.000 1.243 187 W CB 0.762 30.077 29.460 -0.241 0.000 1.122 187 W HN 0.966 nan 8.180 nan 0.000 0.585 188 S N 1.032 116.876 115.700 0.240 0.000 2.661 188 S HA 0.276 4.747 4.470 0.001 0.000 0.265 188 S C 0.072 174.648 174.600 -0.039 0.000 1.225 188 S CA -0.865 57.397 58.200 0.103 0.000 0.986 188 S CB 0.781 64.056 63.200 0.125 0.000 1.008 188 S HN 0.440 nan 8.310 nan 0.000 0.565 189 E N -0.241 119.940 120.200 -0.032 0.000 2.371 189 E HA 0.180 4.530 4.350 0.001 0.000 0.257 189 E C -0.759 175.786 176.600 -0.093 0.000 1.134 189 E CA -0.210 56.147 56.400 -0.072 0.000 0.919 189 E CB 0.350 30.063 29.700 0.022 0.000 1.025 189 E HN 0.712 nan 8.360 nan 0.000 0.438 190 W N 1.156 122.463 121.300 0.011 0.000 2.190 190 W HA 0.027 4.685 4.660 -0.002 0.000 0.330 190 W C 1.139 177.667 176.519 0.014 0.000 1.299 190 W CA -0.333 57.009 57.345 -0.005 0.000 1.215 190 W CB 0.507 29.952 29.460 -0.025 0.000 1.147 190 W HN 0.304 nan 8.180 nan 0.000 0.563 191 S N 3.689 119.586 115.700 0.328 0.000 2.614 191 S HA 0.414 4.885 4.470 0.001 0.000 0.265 191 S C -2.095 172.608 174.600 0.172 0.000 1.303 191 S CA -1.500 56.814 58.200 0.190 0.000 1.000 191 S CB 0.573 63.856 63.200 0.138 0.000 0.935 191 S HN 0.251 nan 8.310 nan 0.000 0.551 192 P HA 0.090 nan 4.420 nan 0.000 0.266 192 P C 0.224 177.581 177.300 0.095 0.000 1.193 192 P CA -0.098 63.061 63.100 0.099 0.000 0.770 192 P CB 0.323 32.068 31.700 0.076 0.000 0.836 193 S N 1.390 117.142 115.700 0.088 0.000 2.655 193 S HA 0.483 4.954 4.470 0.001 0.000 0.265 193 S C -0.206 174.414 174.600 0.034 0.000 1.240 193 S CA -0.242 57.995 58.200 0.062 0.000 0.986 193 S CB 0.283 63.532 63.200 0.082 0.000 0.985 193 S HN 0.457 nan 8.310 nan 0.000 0.562 194 T N 1.494 116.050 114.554 0.005 0.000 3.170 194 T HA 0.378 4.729 4.350 0.001 0.000 0.315 194 T C -0.967 173.792 174.700 0.098 0.000 0.967 194 T CA -0.885 61.250 62.100 0.059 0.000 1.024 194 T CB 0.925 69.844 68.868 0.085 0.000 1.018 194 T HN 0.847 nan 8.240 nan 0.000 0.449 195 K N 1.974 122.406 120.400 0.053 0.000 2.143 195 K HA 0.766 5.087 4.320 0.001 0.000 0.272 195 K C -0.846 175.870 176.600 0.193 0.000 1.001 195 K CA -0.932 55.358 56.287 0.006 0.000 0.915 195 K CB 1.570 34.004 32.500 -0.111 0.000 1.047 195 K HN 0.669 nan 8.250 nan 0.000 0.458 196 W N 1.426 122.708 121.300 -0.029 0.000 3.256 196 W HA 0.306 4.966 4.660 -0.000 0.000 0.324 196 W C -1.800 174.761 176.519 0.070 0.000 1.196 196 W CA -0.917 56.447 57.345 0.031 0.000 1.206 196 W CB 0.842 30.321 29.460 0.033 0.000 1.385 196 W HN 0.622 nan 8.180 nan 0.000 0.522 197 H N 4.794 123.885 119.070 0.036 0.000 2.597 197 H HA 0.329 4.886 4.556 0.002 0.000 0.303 197 H C -0.591 174.833 175.328 0.160 0.000 1.057 197 H CA -0.388 55.632 56.048 -0.047 0.000 1.261 197 H CB 0.529 30.267 29.762 -0.040 0.000 1.397 197 H HN 0.632 nan 8.280 nan 0.000 0.461 198 N N 2.827 121.733 118.700 0.344 0.000 2.489 198 N HA 0.269 5.010 4.740 0.001 0.000 0.284 198 N C -0.836 174.867 175.510 0.323 0.000 1.158 198 N CA -0.602 52.709 53.050 0.435 0.000 0.965 198 N CB 1.552 40.364 38.487 0.542 0.000 1.195 198 N HN 0.326 nan 8.380 nan 0.000 0.506 199 S N 0.000 115.849 115.700 0.249 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.308 58.200 0.181 0.000 1.107 199 S CB 0.000 63.290 63.200 0.149 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517