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 2gpl_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.011 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 T N 3.341 117.891 114.554 -0.007 0.000 2.890 2 T HA 0.715 5.065 4.350 0.000 0.000 0.295 2 T C -0.366 174.345 174.700 0.018 0.000 0.993 2 T CA -0.645 61.454 62.100 -0.000 0.000 0.979 2 T CB 0.224 69.084 68.868 -0.014 0.000 0.967 2 T HN 0.665 nan 8.240 nan 0.000 0.441 3 I N 0.977 121.568 120.570 0.035 0.000 2.647 3 I HA 0.951 5.121 4.170 0.000 0.000 0.295 3 I C -0.571 175.586 176.117 0.066 0.000 1.078 3 I CA -1.455 59.878 61.300 0.056 0.000 1.048 3 I CB 2.111 40.157 38.000 0.075 0.000 1.239 3 I HN 0.446 nan 8.210 nan 0.000 0.421 4 V N 1.232 121.191 119.914 0.075 0.000 3.130 4 V HA 1.052 5.172 4.120 0.000 0.000 0.310 4 V C -0.341 175.812 176.094 0.099 0.000 1.158 4 V CA -0.357 61.997 62.300 0.090 0.000 1.029 4 V CB 1.546 33.427 31.823 0.097 0.000 1.057 4 V HN 1.158 nan 8.190 nan 0.000 0.436 5 G N 0.438 109.305 108.800 0.111 0.000 2.719 5 G HA2 0.672 4.632 3.960 0.000 0.000 0.298 5 G HA3 0.672 4.632 3.960 0.000 0.000 0.298 5 G C -1.681 173.312 174.900 0.156 0.000 1.433 5 G CA -0.674 44.494 45.100 0.113 0.000 1.034 5 G HN 1.207 nan 8.290 nan 0.000 0.517 6 V N 2.770 122.796 119.914 0.187 0.000 2.569 6 V HA 0.420 4.540 4.120 0.000 0.000 0.301 6 V C -0.342 175.931 176.094 0.299 0.000 1.044 6 V CA -1.158 61.313 62.300 0.286 0.000 0.874 6 V CB 1.932 33.937 31.823 0.303 0.000 1.002 6 V HN 0.675 nan 8.190 nan 0.000 0.424 7 K N 4.202 124.808 120.400 0.343 0.000 2.185 7 K HA 0.641 4.961 4.320 0.000 0.000 0.271 7 K C -0.709 176.091 176.600 0.334 0.000 1.013 7 K CA -0.099 56.337 56.287 0.248 0.000 0.943 7 K CB 1.627 34.302 32.500 0.292 0.000 0.998 7 K HN 0.621 nan 8.250 nan 0.000 0.468 8 F N -1.141 118.883 119.950 0.122 0.000 2.664 8 F HA 0.276 4.803 4.527 0.000 0.000 0.329 8 F C 0.132 175.951 175.800 0.031 0.000 1.090 8 F CA -1.709 56.324 58.000 0.055 0.000 0.978 8 F CB -0.045 38.966 39.000 0.019 0.000 1.378 8 F HN 0.465 nan 8.300 nan 0.000 0.495 9 N N -0.293 118.576 118.700 0.280 0.000 2.695 9 N HA -0.015 4.725 4.740 0.000 0.000 0.315 9 N C -2.512 173.012 175.510 0.024 0.000 1.166 9 N CA -0.693 52.432 53.050 0.125 0.000 1.166 9 N CB -1.362 37.204 38.487 0.132 0.000 1.407 9 N HN 0.416 nan 8.380 nan 0.000 0.529 10 P HA 0.029 nan 4.420 nan 0.000 0.218 10 P C 0.575 177.929 177.300 0.089 0.000 1.473 10 P CA 0.357 63.504 63.100 0.077 0.000 0.957 10 P CB -0.236 31.503 31.700 0.065 0.000 1.772 11 G N -0.890 107.196 108.800 -1.191 0.000 3.211 11 G HA2 0.633 4.593 3.960 0.000 0.000 0.167 11 G HA3 0.633 4.593 3.960 0.000 0.000 0.167 11 G C -1.187 173.107 174.900 -1.010 0.000 1.212 11 G CA -0.414 44.055 45.100 -1.051 0.000 0.928 11 G HN 0.209 nan 8.290 nan 0.000 0.607 12 V N -1.346 118.259 119.914 -0.516 0.000 3.077 12 V HA 0.686 4.806 4.120 0.000 0.000 0.299 12 V C -1.482 174.698 176.094 0.144 0.000 1.276 12 V CA -0.618 61.613 62.300 -0.115 0.000 0.993 12 V CB 1.800 33.576 31.823 -0.080 0.000 1.076 12 V HN 1.066 nan 8.190 nan 0.000 0.434 13 V N 7.254 127.294 119.914 0.211 0.000 2.823 13 V HA 0.814 4.934 4.120 0.000 0.000 0.312 13 V C -0.861 175.294 176.094 0.101 0.000 1.072 13 V CA -0.339 62.054 62.300 0.154 0.000 0.937 13 V CB 1.951 33.864 31.823 0.151 0.000 1.013 13 V HN 1.066 nan 8.190 nan 0.000 0.430 14 I N 3.518 124.123 120.570 0.059 0.000 2.769 14 I HA 1.029 5.199 4.170 0.000 0.000 0.298 14 I C -0.587 175.554 176.117 0.041 0.000 1.128 14 I CA -0.730 60.613 61.300 0.071 0.000 1.031 14 I CB 1.970 40.033 38.000 0.105 0.000 1.235 14 I HN 0.871 nan 8.210 nan 0.000 0.423 15 A N 3.479 126.329 122.820 0.049 0.000 2.569 15 A HA 1.052 5.372 4.320 0.000 0.000 0.290 15 A C -1.059 176.554 177.584 0.047 0.000 1.136 15 A CA -0.236 51.820 52.037 0.032 0.000 0.710 15 A CB 1.827 20.831 19.000 0.007 0.000 1.303 15 A HN 1.709 nan 8.150 nan 0.000 0.413 16 A N 0.256 123.099 122.820 0.037 0.000 2.586 16 A HA 0.694 5.014 4.320 0.000 0.000 0.290 16 A C -1.246 176.343 177.584 0.009 0.000 1.086 16 A CA -0.044 52.012 52.037 0.031 0.000 0.665 16 A CB 0.801 19.828 19.000 0.045 0.000 1.279 16 A HN 1.164 nan 8.150 nan 0.000 0.423 17 D N -0.794 119.601 120.400 -0.009 0.000 2.506 17 D HA 0.446 5.086 4.640 0.000 0.000 0.272 17 D C 0.570 176.859 176.300 -0.017 0.000 1.214 17 D CA 0.533 54.511 54.000 -0.037 0.000 1.067 17 D CB 0.987 41.746 40.800 -0.068 0.000 1.117 17 D HN 0.741 nan 8.370 nan 0.000 0.578 18 T N -3.825 110.712 114.554 -0.028 0.000 3.288 18 T HA 0.180 4.530 4.350 0.000 0.000 0.293 18 T C 0.600 175.296 174.700 -0.007 0.000 1.008 18 T CA -0.699 61.396 62.100 -0.008 0.000 0.929 18 T CB -0.042 68.824 68.868 -0.004 0.000 1.152 18 T HN 0.440 nan 8.240 nan 0.000 0.517 19 R N 1.508 121.998 120.500 -0.017 0.000 2.254 19 R HA 0.563 4.903 4.340 0.000 0.000 0.318 19 R C -0.686 175.615 176.300 0.003 0.000 1.031 19 R CA -0.195 55.898 56.100 -0.011 0.000 0.905 19 R CB 0.741 31.027 30.300 -0.023 0.000 1.050 19 R HN 0.207 nan 8.270 nan 0.000 0.456 20 S N 2.783 118.489 115.700 0.010 0.000 2.472 20 S HA 0.552 5.022 4.470 0.000 0.000 0.303 20 S C -0.799 173.809 174.600 0.013 0.000 1.099 20 S CA -0.382 57.828 58.200 0.017 0.000 1.077 20 S CB 1.346 64.561 63.200 0.024 0.000 1.031 20 S HN 0.757 nan 8.310 nan 0.000 0.487 21 T N 1.229 115.791 114.554 0.013 0.000 2.864 21 T HA 0.703 5.053 4.350 0.000 0.000 0.299 21 T C -1.362 173.345 174.700 0.012 0.000 1.166 21 T CA -0.900 61.206 62.100 0.011 0.000 1.007 21 T CB 1.615 70.487 68.868 0.007 0.000 1.219 21 T HN 0.759 nan 8.240 nan 0.000 0.506 22 Q N 0.840 120.646 119.800 0.010 0.000 2.334 22 Q HA 0.565 4.905 4.340 0.000 0.000 0.249 22 Q C 0.245 176.250 176.000 0.008 0.000 0.909 22 Q CA -0.306 55.503 55.803 0.010 0.000 0.823 22 Q CB 1.050 29.794 28.738 0.011 0.000 1.353 22 Q HN 1.872 nan 8.270 nan 0.000 0.433 23 G N 3.750 112.555 108.800 0.008 0.000 2.553 23 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 23 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 23 G C -1.930 172.974 174.900 0.007 0.000 1.277 23 G CA -0.122 44.982 45.100 0.007 0.000 0.910 23 G HN 0.664 nan 8.290 nan 0.000 0.576 24 P HA 0.380 nan 4.420 nan 0.000 0.261 24 P C -0.040 177.265 177.300 0.008 0.000 1.352 24 P CA 0.125 63.229 63.100 0.007 0.000 0.891 24 P CB 0.134 31.839 31.700 0.008 0.000 1.383 25 I N 0.405 120.979 120.570 0.007 0.000 2.359 25 I HA 0.081 4.251 4.170 0.000 0.000 0.294 25 I C 0.349 176.471 176.117 0.008 0.000 0.987 25 I CA -1.009 60.296 61.300 0.008 0.000 1.225 25 I CB 1.885 39.889 38.000 0.007 0.000 1.366 25 I HN -0.313 nan 8.210 nan 0.000 0.466 26 V N 7.282 127.201 119.914 0.008 0.000 2.403 26 V HA 0.149 4.269 4.120 0.000 0.000 0.265 26 V C 1.264 177.364 176.094 0.009 0.000 1.034 26 V CA 0.324 62.629 62.300 0.008 0.000 1.036 26 V CB 0.156 31.983 31.823 0.008 0.000 1.032 26 V HN 1.002 nan 8.190 nan 0.000 0.478 27 A N 4.007 126.833 122.820 0.011 0.000 1.872 27 A HA -0.019 4.301 4.320 0.000 0.000 0.214 27 A C 1.037 178.630 177.584 0.014 0.000 1.187 27 A CA 1.136 53.180 52.037 0.013 0.000 0.614 27 A CB -0.016 18.992 19.000 0.014 0.000 0.826 27 A HN 0.711 nan 8.150 nan 0.000 0.442 28 D N -1.824 118.585 120.400 0.015 0.000 2.757 28 D HA 0.390 5.030 4.640 0.000 0.000 0.249 28 D C 0.060 176.368 176.300 0.012 0.000 1.168 28 D CA -0.428 53.582 54.000 0.016 0.000 0.870 28 D CB 1.501 42.314 40.800 0.022 0.000 1.411 28 D HN 0.065 nan 8.370 nan 0.000 0.525 29 K N 1.666 122.073 120.400 0.011 0.000 2.459 29 K HA 0.110 4.431 4.320 0.000 0.000 0.193 29 K C 0.487 177.090 176.600 0.004 0.000 1.030 29 K CA 0.209 56.500 56.287 0.006 0.000 1.026 29 K CB 0.246 32.751 32.500 0.008 0.000 0.809 29 K HN 0.326 nan 8.250 nan 0.000 0.504 30 N N 0.743 119.450 118.700 0.011 0.000 2.635 30 N HA 0.036 4.776 4.740 0.000 0.000 0.252 30 N C -1.001 174.524 175.510 0.025 0.000 1.589 30 N CA -0.427 52.631 53.050 0.013 0.000 0.828 30 N CB 0.400 38.895 38.487 0.013 0.000 1.403 30 N HN 0.126 nan 8.380 nan 0.000 0.518 31 C N 0.336 119.652 119.300 0.027 0.000 2.459 31 C HA 0.858 5.318 4.460 0.000 0.000 0.374 31 C C 1.105 176.120 174.990 0.041 0.000 1.241 31 C CA -0.527 58.514 59.018 0.038 0.000 2.352 31 C CB 0.212 27.976 27.740 0.040 0.000 2.490 31 C HN 0.476 nan 8.230 nan 0.000 0.583 32 A N 2.990 125.839 122.820 0.049 0.000 2.269 32 A HA 0.470 4.790 4.320 0.000 0.000 0.302 32 A C 0.746 178.292 177.584 -0.063 0.000 1.266 32 A CA -0.506 51.555 52.037 0.040 0.000 0.894 32 A CB 0.086 19.142 19.000 0.093 0.000 1.147 32 A HN 0.979 nan 8.150 nan 0.000 0.537 33 K N 1.792 122.150 120.400 -0.070 0.000 2.372 33 K HA 0.186 4.506 4.320 0.000 0.000 0.200 33 K C -0.715 175.705 176.600 -0.301 0.000 1.022 33 K CA -0.112 56.095 56.287 -0.133 0.000 1.125 33 K CB 0.188 32.697 32.500 0.016 0.000 0.855 33 K HN 0.445 nan 8.250 nan 0.000 0.524 34 L N 2.397 123.470 121.223 -0.250 0.000 2.265 34 L HA 0.210 4.551 4.340 0.000 0.000 0.289 34 L C -0.455 176.263 176.870 -0.254 0.000 1.033 34 L CA -0.334 54.462 54.840 -0.074 0.000 0.814 34 L CB 0.429 42.633 42.059 0.242 0.000 1.203 34 L HN 0.133 nan 8.230 nan 0.000 0.423 35 H N 3.479 122.608 119.070 0.097 0.000 2.469 35 H HA 0.392 4.948 4.556 0.000 0.000 0.342 35 H C -0.345 174.755 175.328 -0.380 0.000 1.115 35 H CA -0.737 55.242 56.048 -0.114 0.000 1.204 35 H CB 1.985 31.694 29.762 -0.088 0.000 1.492 35 H HN 0.436 nan 8.280 nan 0.000 0.499 36 R N 2.826 122.899 120.500 -0.711 0.000 2.308 36 R HA 0.236 4.576 4.340 0.000 0.000 0.305 36 R C 0.293 176.234 176.300 -0.598 0.000 1.053 36 R CA -0.176 55.153 56.100 -1.284 0.000 0.957 36 R CB 0.458 29.810 30.300 -1.580 0.000 1.022 36 R HN 0.644 nan 8.270 nan 0.000 0.461 37 I N 1.459 121.746 120.570 -0.472 0.000 3.039 37 I HA 0.006 4.177 4.170 0.000 0.000 0.270 37 I C 0.448 176.439 176.117 -0.211 0.000 1.150 37 I CA 0.387 61.540 61.300 -0.245 0.000 1.448 37 I CB 0.461 38.379 38.000 -0.136 0.000 1.197 37 I HN 0.682 nan 8.210 nan 0.000 0.450 38 S N -1.111 114.459 115.700 -0.216 0.000 2.671 38 S HA 0.427 4.897 4.470 0.000 0.000 0.277 38 S C -2.348 172.186 174.600 -0.111 0.000 1.165 38 S CA -1.125 57.005 58.200 -0.117 0.000 0.822 38 S CB 1.353 64.534 63.200 -0.031 0.000 1.150 38 S HN -0.271 nan 8.310 nan 0.000 0.479 39 P HA -0.057 nan 4.420 nan 0.000 0.217 39 P C 0.430 177.911 177.300 0.301 0.000 1.151 39 P CA 1.522 64.697 63.100 0.125 0.000 0.849 39 P CB 0.012 31.779 31.700 0.112 0.000 0.787 40 K N -1.833 118.701 120.400 0.225 0.000 2.478 40 K HA 0.223 4.543 4.320 0.000 0.000 0.205 40 K C -0.346 176.441 176.600 0.312 0.000 1.033 40 K CA -0.206 56.259 56.287 0.297 0.000 1.091 40 K CB 0.552 33.163 32.500 0.185 0.000 0.844 40 K HN 0.075 nan 8.250 nan 0.000 0.507 41 I N 0.809 121.527 120.570 0.247 0.000 2.420 41 I HA 0.264 4.434 4.170 0.000 0.000 0.282 41 I C -0.983 175.222 176.117 0.146 0.000 1.019 41 I CA -0.454 60.964 61.300 0.198 0.000 1.130 41 I CB 0.592 38.641 38.000 0.081 0.000 1.262 41 I HN -0.032 nan 8.210 nan 0.000 0.454 42 W N 5.010 126.336 121.300 0.044 0.000 2.647 42 W HA 0.723 5.383 4.660 0.000 0.000 0.353 42 W C -0.363 176.193 176.519 0.063 0.000 1.080 42 W CA -0.526 56.840 57.345 0.035 0.000 1.208 42 W CB 1.561 31.031 29.460 0.017 0.000 1.396 42 W HN 0.305 nan 8.180 nan 0.000 0.573 43 C N 1.879 121.346 119.300 0.277 0.000 2.626 43 C HA 0.880 5.340 4.460 0.000 0.000 0.310 43 C C -0.291 174.860 174.990 0.268 0.000 1.191 43 C CA -0.557 58.602 59.018 0.236 0.000 1.517 43 C CB 0.140 27.985 27.740 0.176 0.000 2.102 43 C HN 0.656 nan 8.230 nan 0.000 0.479 44 A N 2.912 125.868 122.820 0.225 0.000 2.287 44 A HA 0.819 5.139 4.320 0.000 0.000 0.317 44 A C -0.020 177.694 177.584 0.216 0.000 1.220 44 A CA -0.098 52.054 52.037 0.192 0.000 0.835 44 A CB 0.677 19.764 19.000 0.145 0.000 1.180 44 A HN 1.257 nan 8.150 nan 0.000 0.500 45 G N 0.482 109.439 108.800 0.262 0.000 2.482 45 G HA2 0.766 4.726 3.960 0.000 0.000 0.317 45 G HA3 0.766 4.726 3.960 0.000 0.000 0.317 45 G C -0.522 174.488 174.900 0.183 0.000 1.241 45 G CA 0.068 45.308 45.100 0.234 0.000 0.967 45 G HN 1.489 nan 8.290 nan 0.000 0.482 46 A N 0.102 123.022 122.820 0.166 0.000 2.469 46 A HA 1.060 5.380 4.320 0.000 0.000 0.299 46 A C 0.480 178.183 177.584 0.197 0.000 1.098 46 A CA 0.324 52.443 52.037 0.136 0.000 0.737 46 A CB 1.548 20.597 19.000 0.082 0.000 1.312 46 A HN 2.586 nan 8.150 nan 0.000 0.414 47 G N -0.550 108.337 108.800 0.145 0.000 2.358 47 G HA2 0.154 4.114 3.960 0.000 0.000 0.198 47 G HA3 0.154 4.114 3.960 0.000 0.000 0.198 47 G C -0.134 174.833 174.900 0.111 0.000 1.220 47 G CA -0.112 45.106 45.100 0.197 0.000 1.187 47 G HN 1.395 nan 8.290 nan 0.000 0.544 48 T N 2.310 116.921 114.554 0.096 0.000 2.750 48 T HA 0.489 4.839 4.350 0.000 0.000 0.286 48 T C 1.766 176.487 174.700 0.036 0.000 0.911 48 T CA 1.127 63.256 62.100 0.049 0.000 1.130 48 T CB 0.926 69.809 68.868 0.026 0.000 0.873 48 T HN 1.611 nan 8.240 nan 0.000 0.536 49 A N 4.275 127.121 122.820 0.042 0.000 1.915 49 A HA -0.174 4.146 4.320 0.000 0.000 0.220 49 A C 2.565 180.164 177.584 0.025 0.000 1.198 49 A CA 2.195 54.262 52.037 0.049 0.000 0.647 49 A CB -1.093 17.936 19.000 0.048 0.000 0.825 49 A HN 0.904 nan 8.150 nan 0.000 0.456 50 A N -0.685 122.138 122.820 0.006 0.000 1.933 50 A HA -0.172 4.148 4.320 0.000 0.000 0.218 50 A C 1.802 179.359 177.584 -0.046 0.000 1.175 50 A CA 1.946 53.973 52.037 -0.016 0.000 0.628 50 A CB -0.579 18.410 19.000 -0.018 0.000 0.814 50 A HN 0.500 nan 8.150 nan 0.000 0.444 51 D N -0.326 120.046 120.400 -0.047 0.000 2.097 51 D HA -0.123 4.517 4.640 0.000 0.000 0.197 51 D C 2.409 178.648 176.300 -0.102 0.000 0.984 51 D CA 2.234 56.188 54.000 -0.076 0.000 0.826 51 D CB -0.718 40.040 40.800 -0.070 0.000 0.973 51 D HN 0.614 nan 8.370 nan 0.000 0.460 52 T N -0.917 113.586 114.554 -0.085 0.000 2.788 52 T HA -0.185 4.165 4.350 0.000 0.000 0.268 52 T C 1.867 176.353 174.700 -0.357 0.000 1.044 52 T CA 1.497 63.505 62.100 -0.153 0.000 1.139 52 T CB -0.140 68.709 68.868 -0.031 0.000 0.867 52 T HN -0.043 nan 8.240 nan 0.000 0.454 53 E N 2.131 122.176 120.200 -0.259 0.000 2.072 53 E HA 0.097 4.447 4.350 0.000 0.000 0.191 53 E C 2.324 178.795 176.600 -0.215 0.000 0.985 53 E CA 1.410 57.646 56.400 -0.273 0.000 0.801 53 E CB -0.906 28.763 29.700 -0.052 0.000 0.750 53 E HN 0.605 nan 8.360 nan 0.000 0.452 54 A N 0.270 122.999 122.820 -0.153 0.000 1.855 54 A HA -0.118 4.202 4.320 0.000 0.000 0.215 54 A C 2.542 180.031 177.584 -0.159 0.000 1.191 54 A CA 1.630 53.588 52.037 -0.133 0.000 0.613 54 A CB -1.109 17.827 19.000 -0.107 0.000 0.829 54 A HN 0.241 nan 8.150 nan 0.000 0.442 55 V N -0.620 119.197 119.914 -0.162 0.000 2.515 55 V HA -0.166 3.954 4.120 0.000 0.000 0.250 55 V C 2.591 178.571 176.094 -0.190 0.000 1.058 55 V CA 2.726 64.926 62.300 -0.167 0.000 1.064 55 V CB -0.521 31.247 31.823 -0.091 0.000 0.675 55 V HN 0.644 nan 8.190 nan 0.000 0.461 56 T N -1.034 113.385 114.554 -0.225 0.000 2.867 56 T HA -0.159 4.191 4.350 0.000 0.000 0.268 56 T C 1.765 176.350 174.700 -0.191 0.000 1.057 56 T CA 1.756 63.718 62.100 -0.232 0.000 1.136 56 T CB -0.028 68.596 68.868 -0.408 0.000 0.874 56 T HN 0.658 nan 8.240 nan 0.000 0.466 57 Q N -0.294 119.397 119.800 -0.181 0.000 2.250 57 Q HA 0.116 4.456 4.340 0.000 0.000 0.200 57 Q C 2.192 178.110 176.000 -0.137 0.000 0.941 57 Q CA 0.533 56.250 55.803 -0.143 0.000 0.872 57 Q CB -0.125 28.543 28.738 -0.117 0.000 0.965 57 Q HN 0.341 nan 8.270 nan 0.000 0.480 58 L N 0.832 121.959 121.223 -0.159 0.000 1.994 58 L HA -0.186 4.154 4.340 0.000 0.000 0.208 58 L C 1.912 178.681 176.870 -0.169 0.000 1.071 58 L CA 1.656 56.393 54.840 -0.171 0.000 0.745 58 L CB -0.380 41.533 42.059 -0.243 0.000 0.892 58 L HN 0.109 nan 8.230 nan 0.000 0.431 59 I N 0.183 120.641 120.570 -0.186 0.000 2.286 59 I HA -0.142 4.028 4.170 0.000 0.000 0.248 59 I C 2.509 178.552 176.117 -0.123 0.000 1.115 59 I CA 1.429 62.635 61.300 -0.158 0.000 1.392 59 I CB -1.469 36.442 38.000 -0.149 0.000 1.065 59 I HN 0.344 nan 8.210 nan 0.000 0.418 60 G N -1.057 107.668 108.800 -0.126 0.000 2.446 60 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 60 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 60 G C 1.841 176.687 174.900 -0.089 0.000 1.168 60 G CA 1.137 46.169 45.100 -0.115 0.000 0.771 60 G HN 0.428 nan 8.290 nan 0.000 0.551 61 S N 0.807 116.455 115.700 -0.088 0.000 2.353 61 S HA -0.171 4.299 4.470 0.000 0.000 0.222 61 S C 2.343 176.915 174.600 -0.047 0.000 1.035 61 S CA 1.749 59.910 58.200 -0.064 0.000 1.025 61 S CB -0.428 62.732 63.200 -0.066 0.000 0.902 61 S HN 0.413 nan 8.310 nan 0.000 0.440 62 N N 1.298 119.961 118.700 -0.061 0.000 2.223 62 N HA -0.027 4.713 4.740 0.000 0.000 0.185 62 N C 1.750 177.250 175.510 -0.016 0.000 1.016 62 N CA 1.055 54.078 53.050 -0.044 0.000 0.863 62 N CB -0.432 38.011 38.487 -0.073 0.000 0.983 62 N HN 0.385 nan 8.380 nan 0.000 0.429 63 I N 1.690 122.237 120.570 -0.039 0.000 2.226 63 I HA -0.196 3.974 4.170 0.000 0.000 0.245 63 I C 2.429 178.571 176.117 0.042 0.000 1.100 63 I CA 0.998 62.290 61.300 -0.014 0.000 1.374 63 I CB -0.912 37.060 38.000 -0.048 0.000 1.057 63 I HN 0.280 nan 8.210 nan 0.000 0.413 64 E N 1.120 121.327 120.200 0.011 0.000 2.051 64 E HA -0.217 4.133 4.350 0.000 0.000 0.192 64 E C 2.446 179.074 176.600 0.047 0.000 0.991 64 E CA 1.154 57.567 56.400 0.020 0.000 0.799 64 E CB -0.047 29.650 29.700 -0.006 0.000 0.748 64 E HN 0.416 nan 8.360 nan 0.000 0.449 65 L N 0.472 121.723 121.223 0.047 0.000 2.046 65 L HA -0.215 4.125 4.340 0.000 0.000 0.208 65 L C 2.926 179.859 176.870 0.105 0.000 1.077 65 L CA 1.486 56.364 54.840 0.064 0.000 0.747 65 L CB -0.809 41.276 42.059 0.043 0.000 0.896 65 L HN 0.399 nan 8.230 nan 0.000 0.432 66 H N -0.692 118.380 119.070 0.003 0.000 2.387 66 H HA -0.169 4.387 4.556 0.000 0.000 0.299 66 H C 2.459 177.822 175.328 0.058 0.000 1.090 66 H CA 1.738 57.786 56.048 0.001 0.000 1.332 66 H CB 0.357 30.094 29.762 -0.041 0.000 1.386 66 H HN 0.243 nan 8.280 nan 0.000 0.516 67 S N -0.082 115.693 115.700 0.124 0.000 2.356 67 S HA -0.105 4.365 4.470 0.000 0.000 0.223 67 S C 2.217 176.836 174.600 0.033 0.000 1.032 67 S CA 0.936 59.180 58.200 0.072 0.000 1.005 67 S CB -0.188 63.056 63.200 0.074 0.000 0.867 67 S HN 0.253 nan 8.310 nan 0.000 0.449 68 L N 0.566 121.817 121.223 0.046 0.000 2.046 68 L HA 0.026 4.366 4.340 0.000 0.000 0.208 68 L C 2.167 179.056 176.870 0.032 0.000 1.077 68 L CA 1.719 56.579 54.840 0.033 0.000 0.747 68 L CB -1.708 40.373 42.059 0.037 0.000 0.896 68 L HN 0.500 nan 8.230 nan 0.000 0.432 69 Y N 0.683 120.930 120.300 -0.089 0.000 2.293 69 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 69 Y C 2.471 178.285 175.900 -0.143 0.000 1.137 69 Y CA 1.828 59.861 58.100 -0.112 0.000 1.202 69 Y CB -0.080 38.302 38.460 -0.129 0.000 0.990 69 Y HN 0.351 nan 8.280 nan 0.000 0.537 70 T N -4.578 110.000 114.554 0.040 0.000 3.069 70 T HA 0.158 4.508 4.350 0.000 0.000 0.252 70 T C 0.865 175.549 174.700 -0.027 0.000 1.053 70 T CA 0.455 62.544 62.100 -0.018 0.000 0.964 70 T CB -0.392 68.398 68.868 -0.130 0.000 1.005 70 T HN 0.169 nan 8.240 nan 0.000 0.532 71 S N 0.906 116.592 115.700 -0.024 0.000 3.533 71 S HA -0.163 4.307 4.470 0.000 0.000 0.347 71 S C 0.156 174.758 174.600 0.003 0.000 1.101 71 S CA 0.568 58.760 58.200 -0.014 0.000 1.009 71 S CB -1.318 61.866 63.200 -0.027 0.000 0.916 71 S HN 0.760 nan 8.310 nan 0.000 0.496 72 R N 0.313 120.821 120.500 0.014 0.000 2.854 72 R HA 0.432 4.772 4.340 0.000 0.000 0.271 72 R C -0.507 175.823 176.300 0.050 0.000 0.994 72 R CA -1.051 55.069 56.100 0.032 0.000 0.945 72 R CB 0.838 31.162 30.300 0.040 0.000 1.194 72 R HN 0.095 nan 8.270 nan 0.000 0.476 73 E N 2.142 122.374 120.200 0.054 0.000 2.373 73 E HA 0.146 4.496 4.350 0.000 0.000 0.267 73 E C -2.160 174.485 176.600 0.075 0.000 1.032 73 E CA -1.673 54.764 56.400 0.062 0.000 0.889 73 E CB 0.387 30.124 29.700 0.062 0.000 0.984 73 E HN 0.243 nan 8.360 nan 0.000 0.425 74 P HA 0.137 nan 4.420 nan 0.000 0.271 74 P C -0.404 176.930 177.300 0.057 0.000 1.218 74 P CA 0.088 63.233 63.100 0.075 0.000 0.780 74 P CB 0.642 32.373 31.700 0.052 0.000 0.901 75 R N 1.378 121.897 120.500 0.031 0.000 2.532 75 R HA 0.272 4.612 4.340 0.000 0.000 0.295 75 R C 1.069 177.351 176.300 -0.030 0.000 0.968 75 R CA -0.835 55.266 56.100 0.002 0.000 0.916 75 R CB 1.124 31.412 30.300 -0.020 0.000 1.124 75 R HN 0.175 nan 8.270 nan 0.000 0.463 76 V N 2.377 122.274 119.914 -0.028 0.000 2.392 76 V HA -0.240 3.880 4.120 0.000 0.000 0.249 76 V C 2.252 178.327 176.094 -0.031 0.000 1.059 76 V CA 2.150 64.466 62.300 0.026 0.000 1.051 76 V CB -0.557 31.341 31.823 0.125 0.000 0.658 76 V HN 0.768 nan 8.190 nan 0.000 0.455 77 V N -2.431 117.398 119.914 -0.142 0.000 2.867 77 V HA -0.150 3.970 4.120 0.000 0.000 0.260 77 V C 2.129 178.106 176.094 -0.195 0.000 1.099 77 V CA 2.051 64.217 62.300 -0.224 0.000 1.122 77 V CB -0.819 30.878 31.823 -0.209 0.000 0.708 77 V HN 0.474 nan 8.190 nan 0.000 0.490 78 S N 0.973 116.583 115.700 -0.150 0.000 2.388 78 S HA 0.187 4.657 4.470 0.000 0.000 0.223 78 S C 2.284 176.788 174.600 -0.160 0.000 1.034 78 S CA 1.190 59.285 58.200 -0.175 0.000 0.963 78 S CB -0.322 62.754 63.200 -0.206 0.000 0.827 78 S HN 0.822 nan 8.310 nan 0.000 0.481 79 A N 1.429 124.181 122.820 -0.115 0.000 1.933 79 A HA -0.040 4.280 4.320 0.000 0.000 0.218 79 A C 2.097 179.624 177.584 -0.094 0.000 1.175 79 A CA 1.229 53.213 52.037 -0.089 0.000 0.628 79 A CB -0.660 18.316 19.000 -0.040 0.000 0.814 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 L N -0.777 120.370 121.223 -0.125 0.000 2.056 80 L HA -0.145 4.195 4.340 0.000 0.000 0.207 80 L C 2.477 179.244 176.870 -0.172 0.000 1.078 80 L CA 2.534 57.267 54.840 -0.179 0.000 0.749 80 L CB -0.554 41.267 42.059 -0.396 0.000 0.901 80 L HN 0.458 nan 8.230 nan 0.000 0.433 81 Q N -1.102 118.590 119.800 -0.180 0.000 2.083 81 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 81 Q C 2.130 178.069 176.000 -0.102 0.000 0.969 81 Q CA 1.953 57.666 55.803 -0.150 0.000 0.838 81 Q CB -0.137 28.507 28.738 -0.156 0.000 0.900 81 Q HN 0.532 nan 8.270 nan 0.000 0.436 82 M N -0.744 118.793 119.600 -0.105 0.000 2.132 82 M HA -0.141 4.339 4.480 0.000 0.000 0.263 82 M C 1.937 178.222 176.300 -0.025 0.000 1.065 82 M CA 1.204 56.458 55.300 -0.077 0.000 1.122 82 M CB -0.258 32.274 32.600 -0.114 0.000 1.365 82 M HN 0.216 nan 8.290 nan 0.000 0.411 83 L N 0.578 121.778 121.223 -0.038 0.000 1.994 83 L HA -0.238 4.102 4.340 0.000 0.000 0.208 83 L C 2.606 179.509 176.870 0.055 0.000 1.071 83 L CA 1.711 56.552 54.840 0.003 0.000 0.745 83 L CB -0.733 41.313 42.059 -0.021 0.000 0.892 83 L HN 0.338 nan 8.230 nan 0.000 0.431 84 K N -0.172 120.235 120.400 0.012 0.000 2.148 84 K HA -0.197 4.123 4.320 0.000 0.000 0.204 84 K C 1.876 178.527 176.600 0.084 0.000 1.050 84 K CA 1.383 57.690 56.287 0.034 0.000 0.942 84 K CB -0.263 32.221 32.500 -0.026 0.000 0.724 84 K HN 0.353 nan 8.250 nan 0.000 0.446 85 Q N -0.478 119.358 119.800 0.061 0.000 2.245 85 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 85 Q C 1.847 177.948 176.000 0.168 0.000 0.955 85 Q CA 1.348 57.203 55.803 0.087 0.000 0.870 85 Q CB -0.154 28.597 28.738 0.022 0.000 0.945 85 Q HN 0.570 nan 8.270 nan 0.000 0.461 86 H N 0.977 120.092 119.070 0.076 0.000 2.307 86 H HA -0.002 4.554 4.556 0.000 0.000 0.303 86 H C 1.855 177.292 175.328 0.182 0.000 1.073 86 H CA 1.313 57.434 56.048 0.121 0.000 1.338 86 H CB -0.072 29.731 29.762 0.069 0.000 1.389 86 H HN 0.068 nan 8.280 nan 0.000 0.503 87 L N -0.791 120.506 121.223 0.123 0.000 2.042 87 L HA -0.169 4.171 4.340 0.000 0.000 0.210 87 L C 2.227 179.103 176.870 0.011 0.000 1.076 87 L CA 1.353 56.210 54.840 0.029 0.000 0.749 87 L CB -0.533 41.534 42.059 0.013 0.000 0.893 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 F N 1.075 121.002 119.950 -0.039 0.000 2.134 88 F HA -0.256 4.272 4.527 0.000 0.000 0.299 88 F C 2.630 178.382 175.800 -0.079 0.000 1.097 88 F CA 1.777 59.751 58.000 -0.043 0.000 1.264 88 F CB -0.145 38.835 39.000 -0.033 0.000 1.001 88 F HN -0.107 nan 8.300 nan 0.000 0.479 89 K N -0.793 119.588 120.400 -0.032 0.000 2.103 89 K HA -0.235 4.085 4.320 0.000 0.000 0.207 89 K C 1.217 177.550 176.600 -0.446 0.000 1.048 89 K CA 1.675 57.831 56.287 -0.219 0.000 0.930 89 K CB -0.478 31.890 32.500 -0.219 0.000 0.716 89 K HN 0.369 nan 8.250 nan 0.000 0.444 90 Y N 2.243 122.385 120.300 -0.263 0.000 2.496 90 Y HA 0.071 4.621 4.550 0.000 0.000 0.313 90 Y C 0.180 175.955 175.900 -0.208 0.000 1.184 90 Y CA -0.347 57.629 58.100 -0.206 0.000 1.275 90 Y CB -0.160 38.161 38.460 -0.231 0.000 1.103 90 Y HN 0.100 nan 8.280 nan 0.000 0.513 94 H N 0.436 119.395 119.070 -0.185 0.000 2.521 94 H HA 0.164 4.720 4.556 0.000 0.000 0.286 94 H C 0.736 175.989 175.328 -0.125 0.000 1.034 94 H CA 0.621 56.608 56.048 -0.103 0.000 1.278 94 H CB 0.561 30.305 29.762 -0.031 0.000 1.386 94 H HN 0.268 nan 8.280 nan 0.000 0.567 95 I N 1.688 122.201 120.570 -0.095 0.000 2.282 95 I HA 0.103 4.273 4.170 0.000 0.000 0.290 95 I C 0.851 176.864 176.117 -0.173 0.000 1.090 95 I CA -0.435 60.776 61.300 -0.148 0.000 1.231 95 I CB 1.255 39.128 38.000 -0.212 0.000 1.434 95 I HN 0.018 nan 8.210 nan 0.000 0.487 96 G N 5.937 114.668 108.800 -0.115 0.000 2.991 96 G HA2 0.339 4.299 3.960 0.000 0.000 0.262 96 G HA3 0.339 4.299 3.960 0.000 0.000 0.262 96 G C 0.346 175.173 174.900 -0.122 0.000 0.765 96 G CA -0.189 44.852 45.100 -0.098 0.000 2.051 96 G HN 0.659 nan 8.290 nan 0.000 0.602 97 A N 1.322 123.965 122.820 -0.295 0.000 2.304 97 A HA 0.754 5.074 4.320 0.000 0.000 0.323 97 A C -1.306 176.006 177.584 -0.452 0.000 1.195 97 A CA -0.677 51.228 52.037 -0.220 0.000 0.826 97 A CB 0.982 19.894 19.000 -0.147 0.000 1.184 97 A HN 0.447 nan 8.150 nan 0.000 0.496 98 Y N 2.470 122.763 120.300 -0.012 0.000 2.363 98 Y HA 0.521 5.071 4.550 0.000 0.000 0.325 98 Y C -0.315 175.599 175.900 0.023 0.000 0.984 98 Y CA -0.321 57.765 58.100 -0.023 0.000 1.248 98 Y CB 1.538 39.938 38.460 -0.098 0.000 1.116 98 Y HN 0.557 nan 8.280 nan 0.000 0.470 99 L N 4.318 125.626 121.223 0.142 0.000 2.333 99 L HA 0.664 5.004 4.340 0.000 0.000 0.269 99 L C -0.593 176.374 176.870 0.161 0.000 1.010 99 L CA -0.987 53.937 54.840 0.140 0.000 0.818 99 L CB 2.545 44.661 42.059 0.094 0.000 1.306 99 L HN 0.486 nan 8.230 nan 0.000 0.430 100 I N 2.719 123.383 120.570 0.158 0.000 2.437 100 I HA 0.261 4.431 4.170 0.000 0.000 0.279 100 I C -0.641 175.574 176.117 0.163 0.000 1.028 100 I CA -0.526 60.867 61.300 0.155 0.000 1.142 100 I CB 1.964 40.043 38.000 0.133 0.000 1.266 100 I HN 0.254 nan 8.210 nan 0.000 0.461 101 V N 7.046 127.070 119.914 0.183 0.000 2.383 101 V HA 0.860 4.980 4.120 0.000 0.000 0.275 101 V C 0.021 176.233 176.094 0.197 0.000 1.036 101 V CA 0.089 62.505 62.300 0.194 0.000 0.889 101 V CB 1.207 33.144 31.823 0.190 0.000 0.985 101 V HN 0.762 nan 8.190 nan 0.000 0.459 102 A N 4.775 127.699 122.820 0.175 0.000 2.486 102 A HA 1.102 5.422 4.320 0.000 0.000 0.289 102 A C 0.070 177.758 177.584 0.174 0.000 1.176 102 A CA -0.228 51.887 52.037 0.130 0.000 0.757 102 A CB 1.865 20.922 19.000 0.096 0.000 1.337 102 A HN 2.222 nan 8.150 nan 0.000 0.423 103 G N -1.971 106.914 108.800 0.143 0.000 2.336 103 G HA2 0.602 4.562 3.960 0.000 0.000 0.300 103 G HA3 0.602 4.562 3.960 0.000 0.000 0.300 103 G C -1.159 173.832 174.900 0.152 0.000 1.375 103 G CA 0.184 45.386 45.100 0.171 0.000 0.885 103 G HN 2.104 nan 8.290 nan 0.000 0.599 104 V N -1.539 118.459 119.914 0.141 0.000 2.604 104 V HA 0.955 5.075 4.120 0.000 0.000 0.305 104 V C 0.062 176.239 176.094 0.139 0.000 1.043 104 V CA 0.356 62.726 62.300 0.116 0.000 0.888 104 V CB 1.616 33.467 31.823 0.047 0.000 0.995 104 V HN 1.291 nan 8.190 nan 0.000 0.429 105 D N 1.398 121.892 120.400 0.156 0.000 2.614 105 D HA 0.073 4.713 4.640 0.000 0.000 0.129 105 D C 1.457 177.825 176.300 0.115 0.000 1.441 105 D CA 1.271 55.349 54.000 0.129 0.000 1.519 105 D CB -0.559 40.318 40.800 0.128 0.000 1.929 105 D HN 1.243 nan 8.370 nan 0.000 0.204 106 T N -1.780 112.856 114.554 0.136 0.000 5.652 106 T HA 0.035 4.385 4.350 0.000 0.000 0.220 106 T C 1.160 175.952 174.700 0.154 0.000 1.017 106 T CA 2.490 64.683 62.100 0.156 0.000 1.811 106 T CB -1.832 67.147 68.868 0.186 0.000 1.724 106 T HN 1.737 nan 8.240 nan 0.000 0.924 107 G N -0.327 108.537 108.800 0.107 0.000 2.318 107 G HA2 0.362 4.322 3.960 0.000 0.000 0.367 107 G HA3 0.362 4.322 3.960 0.000 0.000 0.367 107 G C -0.434 174.348 174.900 -0.197 0.000 1.260 107 G CA 0.007 45.069 45.100 -0.065 0.000 1.055 107 G HN 1.835 nan 8.290 nan 0.000 0.484 108 S N -0.153 115.302 115.700 -0.408 0.000 2.509 108 S HA 0.850 5.320 4.470 0.000 0.000 0.297 108 S C -0.433 173.724 174.600 -0.739 0.000 1.118 108 S CA -0.471 57.496 58.200 -0.387 0.000 1.074 108 S CB 1.573 64.604 63.200 -0.281 0.000 1.038 108 S HN 0.939 nan 8.310 nan 0.000 0.498 109 H N 1.040 120.018 119.070 -0.153 0.000 2.865 109 H HA 0.676 5.232 4.556 0.000 0.000 0.372 109 H C -1.513 173.548 175.328 -0.445 0.000 1.173 109 H CA -0.852 54.987 56.048 -0.349 0.000 1.147 109 H CB 1.854 31.444 29.762 -0.287 0.000 1.805 109 H HN 0.561 nan 8.280 nan 0.000 0.553 110 L N 2.359 123.180 121.223 -0.669 0.000 2.541 110 L HA 0.426 4.766 4.340 0.000 0.000 0.266 110 L C -1.985 174.494 176.870 -0.653 0.000 0.966 110 L CA -0.297 54.262 54.840 -0.469 0.000 0.871 110 L CB 0.672 42.579 42.059 -0.253 0.000 1.232 110 L HN 0.381 nan 8.230 nan 0.000 0.408 111 F N 1.405 121.369 119.950 0.023 0.000 2.640 111 F HA 0.857 5.384 4.527 0.000 0.000 0.324 111 F C 0.182 175.999 175.800 0.029 0.000 1.077 111 F CA -0.556 57.447 58.000 0.005 0.000 0.965 111 F CB 2.362 41.364 39.000 0.003 0.000 1.351 111 F HN 0.444 nan 8.300 nan 0.000 0.487 112 S N 0.748 116.601 115.700 0.256 0.000 2.548 112 S HA 0.913 5.383 4.470 0.000 0.000 0.286 112 S C -1.283 173.431 174.600 0.190 0.000 1.098 112 S CA -0.705 57.617 58.200 0.204 0.000 0.930 112 S CB 1.788 65.100 63.200 0.187 0.000 1.070 112 S HN 0.519 nan 8.310 nan 0.000 0.480 113 I N 1.961 122.662 120.570 0.219 0.000 2.569 113 I HA 0.429 4.599 4.170 0.000 0.000 0.290 113 I C -0.308 175.989 176.117 0.299 0.000 1.088 113 I CA -0.684 60.725 61.300 0.183 0.000 1.047 113 I CB 2.065 40.117 38.000 0.086 0.000 1.237 113 I HN 0.698 nan 8.210 nan 0.000 0.421 114 H N 2.815 121.914 119.070 0.049 0.000 2.525 114 H HA 0.344 4.900 4.556 0.000 0.000 0.340 114 H C 0.892 176.086 175.328 -0.224 0.000 1.168 114 H CA -0.549 55.512 56.048 0.022 0.000 1.247 114 H CB 2.327 32.214 29.762 0.209 0.000 1.568 114 H HN 0.825 nan 8.280 nan 0.000 0.536 115 A N 1.562 124.013 122.820 -0.616 0.000 1.971 115 A HA -0.255 4.065 4.320 0.000 0.000 0.222 115 A C 1.640 179.057 177.584 -0.279 0.000 1.182 115 A CA 1.679 53.370 52.037 -0.577 0.000 0.649 115 A CB -0.685 17.851 19.000 -0.774 0.000 0.818 115 A HN 0.759 nan 8.150 nan 0.000 0.458 116 H N -2.066 116.962 119.070 -0.069 0.000 2.529 116 H HA 0.156 4.712 4.556 0.000 0.000 0.277 116 H C 1.777 177.145 175.328 0.067 0.000 0.999 116 H CA 1.075 57.104 56.048 -0.032 0.000 1.256 116 H CB 0.242 30.007 29.762 0.004 0.000 1.402 116 H HN 0.698 nan 8.280 nan 0.000 0.566 117 G N 0.854 109.763 108.800 0.182 0.000 2.205 117 G HA2 -0.262 3.698 3.960 0.000 0.000 0.180 117 G HA3 -0.262 3.698 3.960 0.000 0.000 0.180 117 G C 0.419 175.398 174.900 0.132 0.000 1.004 117 G CA 0.223 45.443 45.100 0.200 0.000 0.670 117 G HN 0.471 nan 8.290 nan 0.000 0.496 118 S N 0.596 116.362 115.700 0.109 0.000 2.580 118 S HA 0.712 5.182 4.470 0.000 0.000 0.274 118 S C 0.255 174.836 174.600 -0.032 0.000 1.329 118 S CA 0.737 58.941 58.200 0.007 0.000 1.036 118 S CB 1.802 64.975 63.200 -0.044 0.000 0.919 118 S HN 1.489 nan 8.310 nan 0.000 0.515 119 T N -0.879 113.638 114.554 -0.062 0.000 2.916 119 T HA 0.716 5.066 4.350 0.000 0.000 0.292 119 T C -1.503 173.170 174.700 -0.046 0.000 1.064 119 T CA -0.889 61.182 62.100 -0.049 0.000 1.011 119 T CB 1.772 70.585 68.868 -0.092 0.000 1.152 119 T HN 0.619 nan 8.240 nan 0.000 0.510 120 D N -0.131 120.280 120.400 0.018 0.000 2.581 120 D HA 0.588 5.228 4.640 0.000 0.000 0.232 120 D C -1.319 175.066 176.300 0.142 0.000 1.143 120 D CA -0.380 53.637 54.000 0.029 0.000 0.881 120 D CB 2.798 43.587 40.800 -0.018 0.000 1.500 120 D HN 0.556 nan 8.370 nan 0.000 0.458 121 V N -0.189 119.771 119.914 0.076 0.000 2.735 121 V HA 0.940 5.060 4.120 0.000 0.000 0.310 121 V C -0.477 175.522 176.094 -0.157 0.000 1.061 121 V CA 0.041 62.371 62.300 0.051 0.000 0.913 121 V CB 1.488 33.389 31.823 0.130 0.000 1.005 121 V HN 0.729 nan 8.190 nan 0.000 0.428 122 G N 3.886 112.508 108.800 -0.297 0.000 2.495 122 G HA2 0.346 4.306 3.960 0.000 0.000 0.294 122 G HA3 0.346 4.306 3.960 0.000 0.000 0.294 122 G C -1.067 173.535 174.900 -0.498 0.000 1.397 122 G CA -0.129 44.718 45.100 -0.422 0.000 0.790 122 G HN 0.666 nan 8.290 nan 0.000 0.486 123 Y N -0.574 119.579 120.300 -0.246 0.000 2.503 123 Y HA 0.296 4.846 4.550 0.000 0.000 0.278 123 Y C 0.512 176.428 175.900 0.026 0.000 1.111 123 Y CA 0.601 58.675 58.100 -0.044 0.000 1.270 123 Y CB 0.491 39.024 38.460 0.122 0.000 1.063 123 Y HN 0.531 nan 8.280 nan 0.000 0.548 124 Y N -1.551 118.639 120.300 -0.183 0.000 2.441 124 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 124 Y C -1.772 174.062 175.900 -0.110 0.000 1.061 124 Y CA -2.406 55.608 58.100 -0.143 0.000 1.032 124 Y CB 0.603 38.888 38.460 -0.292 0.000 1.266 124 Y HN -0.218 nan 8.280 nan 0.000 0.441 125 L N 3.242 124.476 121.223 0.019 0.000 2.409 125 L HA 0.922 5.262 4.340 0.000 0.000 0.255 125 L C -0.749 176.161 176.870 0.066 0.000 1.027 125 L CA -1.087 53.744 54.840 -0.015 0.000 0.834 125 L CB 2.824 44.870 42.059 -0.021 0.000 1.426 125 L HN 0.898 nan 8.230 nan 0.000 0.411 126 S N 0.666 116.401 115.700 0.058 0.000 2.537 126 S HA 0.877 5.347 4.470 0.000 0.000 0.270 126 S C -1.344 173.287 174.600 0.052 0.000 1.142 126 S CA -0.782 57.457 58.200 0.065 0.000 0.870 126 S CB 1.929 65.171 63.200 0.069 0.000 1.112 126 S HN 0.543 nan 8.310 nan 0.000 0.466 127 L N 0.824 122.071 121.223 0.039 0.000 2.403 127 L HA 0.906 5.246 4.340 0.000 0.000 0.253 127 L C 0.410 177.265 176.870 -0.024 0.000 1.045 127 L CA -0.164 54.677 54.840 0.001 0.000 0.845 127 L CB 2.077 44.153 42.059 0.028 0.000 1.447 127 L HN 1.438 nan 8.230 nan 0.000 0.411 128 G N 0.132 108.878 108.800 -0.090 0.000 2.603 128 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 128 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 128 G C 0.358 175.209 174.900 -0.082 0.000 1.286 128 G CA -0.088 44.962 45.100 -0.085 0.000 0.871 128 G HN 0.886 nan 8.290 nan 0.000 0.568 129 S N -1.116 114.544 115.700 -0.067 0.000 2.447 129 S HA 0.142 4.612 4.470 0.000 0.000 0.233 129 S C 2.232 176.815 174.600 -0.029 0.000 1.006 129 S CA 1.860 60.029 58.200 -0.052 0.000 0.957 129 S CB 0.021 63.197 63.200 -0.040 0.000 0.773 129 S HN 2.098 nan 8.310 nan 0.000 0.507 130 G N 0.656 109.443 108.800 -0.022 0.000 2.985 130 G HA2 0.077 4.037 3.960 0.000 0.000 0.209 130 G HA3 0.077 4.037 3.960 0.000 0.000 0.209 130 G C 1.188 176.089 174.900 0.001 0.000 1.165 130 G CA 0.385 45.480 45.100 -0.009 0.000 0.776 130 G HN 0.502 nan 8.290 nan 0.000 0.541 131 S N 0.241 115.936 115.700 -0.008 0.000 2.381 131 S HA -0.200 4.270 4.470 0.000 0.000 0.230 131 S C 2.327 176.938 174.600 0.018 0.000 1.052 131 S CA 1.511 59.712 58.200 0.002 0.000 1.068 131 S CB -0.154 63.034 63.200 -0.020 0.000 0.918 131 S HN 0.211 nan 8.310 nan 0.000 0.448 132 L N 1.105 122.336 121.223 0.012 0.000 2.109 132 L HA 0.158 4.498 4.340 0.000 0.000 0.207 132 L C 2.663 179.550 176.870 0.030 0.000 1.086 132 L CA 1.571 56.424 54.840 0.021 0.000 0.760 132 L CB -1.116 40.951 42.059 0.014 0.000 0.910 132 L HN 0.371 nan 8.230 nan 0.000 0.437 133 A N -0.520 122.319 122.820 0.030 0.000 1.873 133 A HA -0.124 4.196 4.320 0.000 0.000 0.215 133 A C 2.511 180.124 177.584 0.048 0.000 1.186 133 A CA 1.719 53.781 52.037 0.042 0.000 0.616 133 A CB -0.952 18.076 19.000 0.046 0.000 0.823 133 A HN 0.361 nan 8.150 nan 0.000 0.442 134 A N -0.904 121.944 122.820 0.046 0.000 1.865 134 A HA -0.171 4.149 4.320 0.000 0.000 0.217 134 A C 2.196 179.822 177.584 0.070 0.000 1.191 134 A CA 2.430 54.503 52.037 0.059 0.000 0.623 134 A CB -0.562 18.471 19.000 0.056 0.000 0.826 134 A HN 0.561 nan 8.150 nan 0.000 0.444 135 M N 0.314 119.956 119.600 0.069 0.000 2.202 135 M HA -0.042 4.438 4.480 0.000 0.000 0.262 135 M C 2.034 178.373 176.300 0.065 0.000 1.063 135 M CA 1.493 56.846 55.300 0.089 0.000 1.097 135 M CB -0.701 31.945 32.600 0.078 0.000 1.382 135 M HN 0.398 nan 8.290 nan 0.000 0.413 136 A N -1.175 121.669 122.820 0.039 0.000 1.933 136 A HA -0.081 4.239 4.320 0.000 0.000 0.218 136 A C 2.177 179.743 177.584 -0.029 0.000 1.175 136 A CA 1.880 53.924 52.037 0.012 0.000 0.628 136 A CB -1.100 17.909 19.000 0.014 0.000 0.814 136 A HN 0.362 nan 8.150 nan 0.000 0.444 137 V N 0.041 119.949 119.914 -0.010 0.000 2.358 137 V HA -0.211 3.909 4.120 0.000 0.000 0.246 137 V C 2.543 178.598 176.094 -0.064 0.000 1.047 137 V CA 1.777 64.049 62.300 -0.046 0.000 1.035 137 V CB -0.669 31.192 31.823 0.064 0.000 0.658 137 V HN 0.559 nan 8.190 nan 0.000 0.452 138 L N -0.550 120.678 121.223 0.008 0.000 2.027 138 L HA -0.121 4.219 4.340 0.000 0.000 0.206 138 L C 2.629 179.419 176.870 -0.134 0.000 1.074 138 L CA 1.345 56.171 54.840 -0.023 0.000 0.745 138 L CB -0.687 41.416 42.059 0.073 0.000 0.898 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 E N -0.172 119.998 120.200 -0.050 0.000 2.333 139 E HA -0.132 4.218 4.350 0.000 0.000 0.198 139 E C 2.186 178.750 176.600 -0.060 0.000 1.007 139 E CA 0.911 57.297 56.400 -0.024 0.000 0.845 139 E CB 0.022 29.751 29.700 0.048 0.000 0.766 139 E HN 0.384 nan 8.360 nan 0.000 0.507 140 S N -0.607 114.997 115.700 -0.160 0.000 2.492 140 S HA 0.022 4.492 4.470 0.000 0.000 0.218 140 S C 1.100 175.532 174.600 -0.281 0.000 1.016 140 S CA 0.120 58.149 58.200 -0.285 0.000 0.916 140 S CB 0.247 63.140 63.200 -0.511 0.000 0.791 140 S HN 0.309 nan 8.310 nan 0.000 0.513 141 H N -2.264 116.819 119.070 0.022 0.000 3.360 141 H HA 0.236 4.792 4.556 0.000 0.000 0.262 141 H C -0.236 175.092 175.328 -0.000 0.000 1.149 141 H CA -0.861 55.192 56.048 0.008 0.000 1.181 141 H CB -0.139 29.629 29.762 0.009 0.000 1.564 141 H HN 0.371 nan 8.280 nan 0.000 0.565 142 W N 4.279 125.507 121.300 -0.120 0.000 2.170 142 W HA 0.330 4.990 4.660 0.000 0.000 0.336 142 W C 0.012 176.446 176.519 -0.141 0.000 1.283 142 W CA 0.073 57.293 57.345 -0.209 0.000 1.224 142 W CB 0.641 29.751 29.460 -0.584 0.000 1.132 142 W HN 0.005 nan 8.180 nan 0.000 0.571 143 K N 3.572 123.335 120.400 -1.061 0.000 2.556 143 K HA 0.367 4.688 4.320 0.000 0.000 0.274 143 K C -1.359 174.206 176.600 -1.725 0.000 0.966 143 K CA -1.130 54.552 56.287 -1.008 0.000 0.865 143 K CB 1.572 33.793 32.500 -0.465 0.000 1.444 143 K HN 0.558 nan 8.250 nan 0.000 0.433 144 Q N 0.879 119.984 119.800 -1.158 0.000 2.373 144 Q HA 0.059 4.399 4.340 0.000 0.000 0.255 144 Q C -0.811 174.903 176.000 -0.476 0.000 0.980 144 Q CA 0.668 55.990 55.803 -0.803 0.000 0.882 144 Q CB 0.456 28.974 28.738 -0.368 0.000 1.249 144 Q HN 0.652 nan 8.270 nan 0.000 0.438 145 D N 1.832 122.044 120.400 -0.313 0.000 2.778 145 D HA -0.185 4.455 4.640 0.000 0.000 0.246 145 D C -1.032 175.175 176.300 -0.154 0.000 1.107 145 D CA 0.578 54.479 54.000 -0.166 0.000 0.732 145 D CB -1.016 39.706 40.800 -0.129 0.000 1.055 145 D HN 0.427 nan 8.370 nan 0.000 0.429 146 L N 0.246 121.386 121.223 -0.138 0.000 2.439 146 L HA 0.367 4.707 4.340 0.000 0.000 0.261 146 L C 1.736 178.609 176.870 0.006 0.000 1.153 146 L CA -0.268 54.511 54.840 -0.103 0.000 0.808 146 L CB 0.989 42.992 42.059 -0.094 0.000 1.126 146 L HN 0.133 nan 8.230 nan 0.000 0.460 147 T N -2.589 111.929 114.554 -0.061 0.000 2.912 147 T HA 0.198 4.548 4.350 0.000 0.000 0.280 147 T C 0.882 175.393 174.700 -0.315 0.000 0.989 147 T CA -0.734 61.311 62.100 -0.092 0.000 0.995 147 T CB 1.429 70.235 68.868 -0.103 0.000 1.077 147 T HN 0.688 nan 8.240 nan 0.000 0.531 148 K N 0.365 120.399 120.400 -0.610 0.000 2.044 148 K HA -0.232 4.088 4.320 0.000 0.000 0.210 148 K C 1.838 178.098 176.600 -0.566 0.000 1.049 148 K CA 2.087 57.682 56.287 -1.153 0.000 0.927 148 K CB -0.273 31.698 32.500 -0.881 0.000 0.713 148 K HN 0.682 nan 8.250 nan 0.000 0.443 149 E N 0.765 120.772 120.200 -0.320 0.000 2.110 149 E HA -0.154 4.196 4.350 0.000 0.000 0.193 149 E C 1.850 178.360 176.600 -0.150 0.000 0.988 149 E CA 1.570 57.856 56.400 -0.190 0.000 0.804 149 E CB 0.023 29.650 29.700 -0.122 0.000 0.745 149 E HN 0.451 nan 8.360 nan 0.000 0.458 150 E N 0.206 120.315 120.200 -0.151 0.000 2.072 150 E HA -0.123 4.227 4.350 0.000 0.000 0.191 150 E C 2.090 178.641 176.600 -0.081 0.000 0.985 150 E CA 0.874 57.211 56.400 -0.105 0.000 0.801 150 E CB -0.167 29.469 29.700 -0.106 0.000 0.750 150 E HN 0.265 nan 8.360 nan 0.000 0.452 151 A N 1.586 124.344 122.820 -0.102 0.000 1.877 151 A HA -0.192 4.128 4.320 0.000 0.000 0.216 151 A C 2.221 179.785 177.584 -0.034 0.000 1.186 151 A CA 1.207 53.237 52.037 -0.011 0.000 0.620 151 A CB -0.717 18.316 19.000 0.055 0.000 0.822 151 A HN 0.137 nan 8.150 nan 0.000 0.443 152 I N -0.772 119.720 120.570 -0.130 0.000 2.208 152 I HA -0.266 3.904 4.170 0.000 0.000 0.245 152 I C 2.606 178.680 176.117 -0.072 0.000 1.097 152 I CA 1.486 62.693 61.300 -0.156 0.000 1.363 152 I CB -0.306 37.545 38.000 -0.248 0.000 1.051 152 I HN 0.207 nan 8.210 nan 0.000 0.413 153 K N 0.935 121.317 120.400 -0.029 0.000 2.026 153 K HA -0.187 4.133 4.320 0.000 0.000 0.208 153 K C 2.124 178.749 176.600 0.042 0.000 1.048 153 K CA 1.587 57.887 56.287 0.022 0.000 0.929 153 K CB -0.639 31.858 32.500 -0.005 0.000 0.713 153 K HN 0.144 nan 8.250 nan 0.000 0.439 154 L N 0.929 122.176 121.223 0.040 0.000 1.994 154 L HA -0.092 4.248 4.340 0.000 0.000 0.208 154 L C 2.225 179.157 176.870 0.103 0.000 1.071 154 L CA 2.316 57.209 54.840 0.089 0.000 0.745 154 L CB -1.093 41.031 42.059 0.109 0.000 0.892 154 L HN 0.173 nan 8.230 nan 0.000 0.431 155 A N -1.689 121.181 122.820 0.082 0.000 1.902 155 A HA -0.234 4.086 4.320 0.000 0.000 0.217 155 A C 2.527 180.147 177.584 0.060 0.000 1.181 155 A CA 2.057 54.139 52.037 0.076 0.000 0.623 155 A CB -1.207 17.822 19.000 0.048 0.000 0.818 155 A HN 0.521 nan 8.150 nan 0.000 0.443 156 S N -0.507 115.222 115.700 0.049 0.000 2.368 156 S HA -0.176 4.294 4.470 0.000 0.000 0.225 156 S C 1.688 176.350 174.600 0.103 0.000 1.030 156 S CA 1.665 59.916 58.200 0.085 0.000 0.999 156 S CB -0.489 62.803 63.200 0.152 0.000 0.844 156 S HN 0.581 nan 8.310 nan 0.000 0.459 157 D N 1.178 121.645 120.400 0.112 0.000 2.144 157 D HA 0.030 4.670 4.640 0.000 0.000 0.200 157 D C 2.140 178.515 176.300 0.126 0.000 0.978 157 D CA 1.175 55.255 54.000 0.133 0.000 0.833 157 D CB -0.553 40.334 40.800 0.145 0.000 0.961 157 D HN 0.439 nan 8.370 nan 0.000 0.470 158 A N 1.029 123.915 122.820 0.111 0.000 1.902 158 A HA -0.152 4.168 4.320 0.000 0.000 0.217 158 A C 2.131 179.752 177.584 0.061 0.000 1.181 158 A CA 0.881 52.975 52.037 0.094 0.000 0.623 158 A CB -0.504 18.555 19.000 0.098 0.000 0.818 158 A HN 0.120 nan 8.150 nan 0.000 0.443 159 I N 0.150 120.746 120.570 0.044 0.000 2.286 159 I HA -0.254 3.916 4.170 0.000 0.000 0.248 159 I C 2.560 178.641 176.117 -0.060 0.000 1.115 159 I CA 1.426 62.725 61.300 -0.002 0.000 1.392 159 I CB -1.640 36.358 38.000 -0.002 0.000 1.065 159 I HN 0.487 nan 8.210 nan 0.000 0.418 160 Q N 0.415 120.196 119.800 -0.032 0.000 2.124 160 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 160 Q C 2.428 178.401 176.000 -0.045 0.000 0.977 160 Q CA 1.745 57.478 55.803 -0.117 0.000 0.850 160 Q CB -0.187 28.634 28.738 0.139 0.000 0.901 160 Q HN 0.543 nan 8.270 nan 0.000 0.429 161 A N 1.038 123.915 122.820 0.096 0.000 1.917 161 A HA -0.175 4.145 4.320 0.000 0.000 0.219 161 A C 2.239 179.863 177.584 0.067 0.000 1.182 161 A CA 1.857 53.976 52.037 0.137 0.000 0.633 161 A CB -1.183 17.881 19.000 0.107 0.000 0.819 161 A HN 0.496 nan 8.150 nan 0.000 0.448 162 G N -0.162 108.635 108.800 -0.005 0.000 2.414 162 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 162 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 162 G C 1.526 176.369 174.900 -0.094 0.000 1.188 162 G CA 1.034 46.115 45.100 -0.031 0.000 0.783 162 G HN 0.443 nan 8.290 nan 0.000 0.537 163 I N -0.398 120.025 120.570 -0.246 0.000 2.113 163 I HA -0.265 3.905 4.170 0.000 0.000 0.242 163 I C 2.655 178.583 176.117 -0.314 0.000 1.064 163 I CA 1.584 62.633 61.300 -0.418 0.000 1.320 163 I CB -0.249 37.267 38.000 -0.806 0.000 1.028 163 I HN 0.363 nan 8.210 nan 0.000 0.406 164 W N 0.282 121.596 121.300 0.023 0.000 2.418 164 W HA -0.089 4.571 4.660 0.000 0.000 0.292 164 W C 2.170 178.699 176.519 0.017 0.000 1.213 164 W CA 0.477 57.833 57.345 0.019 0.000 1.283 164 W CB -0.470 29.002 29.460 0.020 0.000 1.119 164 W HN 0.103 nan 8.180 nan 0.000 0.542 165 N N -1.038 117.789 118.700 0.212 0.000 2.322 165 N HA -0.021 4.719 4.740 0.000 0.000 0.181 165 N C -0.465 175.089 175.510 0.074 0.000 1.088 165 N CA 0.270 53.400 53.050 0.133 0.000 0.885 165 N CB 0.190 38.746 38.487 0.116 0.000 1.013 165 N HN -0.111 nan 8.380 nan 0.000 0.472 166 D N -0.045 120.382 120.400 0.045 0.000 2.217 166 D HA 0.223 4.863 4.640 0.000 0.000 0.243 166 D C 0.708 177.016 176.300 0.014 0.000 1.054 166 D CA -0.387 53.625 54.000 0.020 0.000 0.838 166 D CB 1.228 42.029 40.800 0.002 0.000 1.162 166 D HN -0.100 nan 8.370 nan 0.000 0.472 167 L N 2.797 124.030 121.223 0.016 0.000 2.291 167 L HA 0.125 4.465 4.340 0.000 0.000 0.214 167 L C 2.104 178.975 176.870 0.002 0.000 1.120 167 L CA 0.843 55.691 54.840 0.014 0.000 0.799 167 L CB -0.065 42.005 42.059 0.017 0.000 0.925 167 L HN 0.588 nan 8.230 nan 0.000 0.446 168 G N -1.112 107.685 108.800 -0.005 0.000 2.813 168 G HA2 -0.011 3.949 3.960 0.000 0.000 0.209 168 G HA3 -0.011 3.949 3.960 0.000 0.000 0.209 168 G C 0.448 175.338 174.900 -0.018 0.000 1.150 168 G CA 0.061 45.155 45.100 -0.010 0.000 0.785 168 G HN 0.258 nan 8.290 nan 0.000 0.535 169 S N -1.132 114.552 115.700 -0.028 0.000 2.536 169 S HA 0.824 5.294 4.470 0.000 0.000 0.298 169 S C 0.101 174.652 174.600 -0.082 0.000 1.083 169 S CA -0.093 58.076 58.200 -0.052 0.000 0.995 169 S CB 2.286 65.448 63.200 -0.062 0.000 1.058 169 S HN 0.635 nan 8.310 nan 0.000 0.488 170 G N 0.094 108.831 108.800 -0.105 0.000 2.428 170 G HA2 0.600 4.561 3.960 0.000 0.000 0.304 170 G HA3 0.600 4.561 3.960 0.000 0.000 0.304 170 G C -0.376 174.438 174.900 -0.143 0.000 1.303 170 G CA 0.192 45.204 45.100 -0.146 0.000 0.825 170 G HN 0.963 nan 8.290 nan 0.000 0.484 171 S N -1.039 114.578 115.700 -0.140 0.000 4.142 171 S HA -0.236 4.234 4.470 0.000 0.000 0.624 171 S C 0.604 175.132 174.600 -0.119 0.000 1.892 171 S CA 1.530 59.672 58.200 -0.097 0.000 4.236 171 S CB -1.550 61.619 63.200 -0.051 0.000 0.204 171 S HN 1.122 nan 8.310 nan 0.000 0.486 172 N N 0.399 119.052 118.700 -0.078 0.000 2.518 172 N HA 0.647 5.387 4.740 0.000 0.000 0.284 172 N C -1.358 174.121 175.510 -0.052 0.000 1.230 172 N CA -0.744 52.270 53.050 -0.060 0.000 0.941 172 N CB 1.186 39.655 38.487 -0.029 0.000 1.219 172 N HN 0.321 nan 8.380 nan 0.000 0.560 173 V N 0.864 120.769 119.914 -0.015 0.000 2.417 173 V HA 0.317 4.437 4.120 0.000 0.000 0.291 173 V C -0.876 175.248 176.094 0.050 0.000 1.024 173 V CA -0.580 61.733 62.300 0.022 0.000 0.861 173 V CB 1.282 33.150 31.823 0.075 0.000 0.985 173 V HN 0.598 nan 8.190 nan 0.000 0.436 174 D N 2.932 123.350 120.400 0.029 0.000 2.185 174 D HA 0.740 5.380 4.640 0.000 0.000 0.247 174 D C -0.617 175.683 176.300 0.000 0.000 1.027 174 D CA -0.031 53.977 54.000 0.013 0.000 0.861 174 D CB 2.301 43.132 40.800 0.051 0.000 1.202 174 D HN 0.290 nan 8.370 nan 0.000 0.453 175 V N 0.794 120.670 119.914 -0.063 0.000 3.007 175 V HA 0.561 4.681 4.120 0.000 0.000 0.311 175 V C -0.861 175.168 176.094 -0.109 0.000 1.120 175 V CA -0.793 61.434 62.300 -0.121 0.000 0.980 175 V CB 2.520 34.142 31.823 -0.335 0.000 1.033 175 V HN 0.752 nan 8.190 nan 0.000 0.429 176 C N 3.347 122.577 119.300 -0.118 0.000 2.607 176 C HA 0.762 5.222 4.460 0.000 0.000 0.350 176 C C -0.943 173.940 174.990 -0.179 0.000 1.101 176 C CA -0.204 58.684 59.018 -0.217 0.000 1.282 176 C CB 0.564 28.078 27.740 -0.377 0.000 1.825 176 C HN 0.719 nan 8.230 nan 0.000 0.460 177 V N 7.519 127.331 119.914 -0.170 0.000 2.398 177 V HA 0.555 4.675 4.120 0.000 0.000 0.286 177 V C -0.022 176.058 176.094 -0.022 0.000 1.026 177 V CA -0.208 62.066 62.300 -0.042 0.000 0.868 177 V CB 1.559 33.362 31.823 -0.033 0.000 0.982 177 V HN 0.903 nan 8.190 nan 0.000 0.443 178 M N 4.378 124.014 119.600 0.061 0.000 2.046 178 M HA 0.454 4.934 4.480 0.000 0.000 0.309 178 M C -0.416 175.927 176.300 0.071 0.000 0.935 178 M CA -0.012 55.318 55.300 0.050 0.000 0.915 178 M CB 1.587 34.217 32.600 0.049 0.000 1.474 178 M HN 0.668 nan 8.290 nan 0.000 0.415 179 E N 2.491 122.753 120.200 0.104 0.000 2.204 179 E HA 0.333 4.683 4.350 0.000 0.000 0.276 179 E C 0.743 177.366 176.600 0.039 0.000 0.974 179 E CA -0.599 55.866 56.400 0.108 0.000 0.815 179 E CB 1.249 31.078 29.700 0.215 0.000 1.119 179 E HN 0.609 nan 8.360 nan 0.000 0.393 180 I N 3.039 123.604 120.570 -0.009 0.000 2.143 180 I HA -0.256 3.914 4.170 0.000 0.000 0.245 180 I C 1.658 177.791 176.117 0.027 0.000 1.068 180 I CA 2.207 63.504 61.300 -0.005 0.000 1.326 180 I CB -1.030 36.957 38.000 -0.023 0.000 1.028 180 I HN 0.755 nan 8.210 nan 0.000 0.412 181 G N 0.380 109.203 108.800 0.038 0.000 3.159 181 G HA2 0.089 4.049 3.960 0.000 0.000 0.232 181 G HA3 0.089 4.049 3.960 0.000 0.000 0.232 181 G C 0.792 175.719 174.900 0.047 0.000 1.116 181 G CA -0.215 44.909 45.100 0.040 0.000 0.767 181 G HN 0.285 nan 8.290 nan 0.000 0.547 182 K N 0.089 120.521 120.400 0.054 0.000 2.380 182 K HA 0.414 4.734 4.320 0.000 0.000 0.243 182 K C -1.228 175.408 176.600 0.060 0.000 1.071 182 K CA -0.969 55.351 56.287 0.054 0.000 0.942 182 K CB 0.872 33.404 32.500 0.054 0.000 1.324 182 K HN -0.177 nan 8.250 nan 0.000 0.517 183 D N 0.586 121.021 120.400 0.058 0.000 2.304 183 D HA 0.242 4.882 4.640 0.000 0.000 0.247 183 D C -0.527 175.809 176.300 0.060 0.000 1.089 183 D CA -0.055 53.986 54.000 0.070 0.000 0.910 183 D CB 1.130 41.971 40.800 0.068 0.000 1.199 183 D HN 0.540 nan 8.370 nan 0.000 0.426 184 A N 1.906 124.773 122.820 0.077 0.000 2.440 184 A HA 0.325 4.645 4.320 0.000 0.000 0.251 184 A C 0.071 177.623 177.584 -0.054 0.000 1.089 184 A CA -0.297 51.742 52.037 0.004 0.000 0.779 184 A CB -0.019 19.007 19.000 0.043 0.000 1.022 184 A HN 0.566 nan 8.150 nan 0.000 0.492 185 E N 2.086 122.215 120.200 -0.119 0.000 2.145 185 E HA 0.379 4.729 4.350 0.000 0.000 0.262 185 E C -1.491 175.004 176.600 -0.175 0.000 0.883 185 E CA -0.646 55.695 56.400 -0.099 0.000 0.748 185 E CB 1.109 30.780 29.700 -0.049 0.000 1.140 185 E HN 0.538 nan 8.360 nan 0.000 0.417 186 Y N 5.130 125.222 120.300 -0.347 0.000 2.404 186 Y HA 0.327 4.877 4.550 0.000 0.000 0.344 186 Y C -1.162 174.641 175.900 -0.162 0.000 0.995 186 Y CA -0.777 57.085 58.100 -0.397 0.000 1.201 186 Y CB 0.321 38.519 38.460 -0.437 0.000 1.151 186 Y HN 0.597 nan 8.280 nan 0.000 0.517 190 N N 3.022 121.662 118.700 -0.100 0.000 2.780 190 N HA -0.249 4.491 4.740 0.000 0.000 0.247 190 N C -0.047 175.458 175.510 -0.008 0.000 1.076 190 N CA 1.157 54.184 53.050 -0.038 0.000 0.688 190 N CB -1.718 36.742 38.487 -0.045 0.000 0.957 190 N HN 0.732 nan 8.380 nan 0.000 0.551 191 Y N -0.022 120.213 120.300 -0.108 0.000 2.315 191 Y HA 0.025 4.575 4.550 0.000 0.000 0.288 191 Y C 0.484 176.352 175.900 -0.053 0.000 1.154 191 Y CA 1.348 59.396 58.100 -0.086 0.000 1.229 191 Y CB 0.326 38.736 38.460 -0.083 0.000 0.980 191 Y HN 0.331 nan 8.280 nan 0.000 0.540 192 L N 0.179 121.379 121.223 -0.037 0.000 2.422 192 L HA 0.347 4.687 4.340 0.000 0.000 0.264 192 L C -0.620 176.228 176.870 -0.037 0.000 0.984 192 L CA -0.490 54.298 54.840 -0.087 0.000 0.819 192 L CB 2.382 44.435 42.059 -0.010 0.000 1.330 192 L HN 0.013 nan 8.230 nan 0.000 0.410 193 T N -2.286 112.247 114.554 -0.035 0.000 3.542 193 T HA 0.276 4.626 4.350 0.000 0.000 0.276 193 T C -1.925 172.788 174.700 0.021 0.000 1.412 193 T CA -0.949 61.143 62.100 -0.013 0.000 1.664 193 T CB 0.568 69.424 68.868 -0.020 0.000 0.863 193 T HN 0.420 nan 8.240 nan 0.000 0.661 194 P HA 0.173 nan 4.420 nan 0.000 0.249 194 P C -0.259 177.168 177.300 0.210 0.000 1.241 194 P CA 0.034 63.233 63.100 0.164 0.000 0.781 194 P CB 0.149 32.028 31.700 0.298 0.000 1.088 195 N N 0.299 119.067 118.700 0.113 0.000 2.644 195 N HA 0.140 4.880 4.740 0.000 0.000 0.313 195 N C -0.600 174.950 175.510 0.066 0.000 1.863 195 N CA -0.223 52.895 53.050 0.114 0.000 0.918 195 N CB 1.526 40.054 38.487 0.069 0.000 1.320 195 N HN -0.067 nan 8.380 nan 0.000 0.490 196 V N 1.016 120.964 119.914 0.058 0.000 2.555 196 V HA 0.178 4.298 4.120 0.000 0.000 0.286 196 V C 1.226 177.344 176.094 0.040 0.000 1.044 196 V CA -0.498 61.824 62.300 0.037 0.000 1.026 196 V CB 1.274 33.113 31.823 0.027 0.000 0.981 196 V HN 0.201 nan 8.190 nan 0.000 0.480 197 R N 4.028 124.548 120.500 0.033 0.000 2.449 197 R HA 0.102 4.442 4.340 0.000 0.000 0.296 197 R C 0.594 176.911 176.300 0.028 0.000 1.047 197 R CA -0.169 55.951 56.100 0.033 0.000 1.018 197 R CB 0.505 30.823 30.300 0.030 0.000 0.962 197 R HN 0.976 nan 8.270 nan 0.000 0.428 198 E N 2.406 122.623 120.200 0.028 0.000 2.438 198 E HA -0.074 4.276 4.350 0.000 0.000 0.261 198 E C -0.407 176.207 176.600 0.022 0.000 1.103 198 E CA -0.310 56.104 56.400 0.022 0.000 0.959 198 E CB 0.574 30.287 29.700 0.020 0.000 0.958 198 E HN 0.490 nan 8.360 nan 0.000 0.447 199 E N 1.338 121.548 120.200 0.017 0.000 2.414 199 E HA -0.042 4.308 4.350 0.000 0.000 0.263 199 E C -0.439 176.175 176.600 0.023 0.000 1.000 199 E CA -0.188 56.222 56.400 0.016 0.000 0.914 199 E CB 0.648 30.352 29.700 0.007 0.000 0.948 199 E HN 0.280 nan 8.360 nan 0.000 0.444 200 K N 2.992 123.412 120.400 0.033 0.000 2.319 200 K HA -0.076 4.244 4.320 0.000 0.000 0.265 200 K C 0.734 177.352 176.600 0.030 0.000 1.000 200 K CA -0.041 56.279 56.287 0.054 0.000 0.943 200 K CB 0.573 33.134 32.500 0.102 0.000 0.950 200 K HN 0.494 nan 8.250 nan 0.000 0.485 201 Q N 1.366 121.192 119.800 0.042 0.000 2.436 201 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 201 Q C -0.285 175.691 176.000 -0.040 0.000 0.965 201 Q CA 1.381 57.191 55.803 0.012 0.000 0.910 201 Q CB 0.220 28.977 28.738 0.032 0.000 0.980 201 Q HN 0.405 nan 8.270 nan 0.000 0.491 202 K N -1.914 118.438 120.400 -0.080 0.000 2.615 202 K HA 0.392 4.712 4.320 0.000 0.000 0.291 202 K C -1.661 174.690 176.600 -0.415 0.000 1.017 202 K CA -0.573 55.548 56.287 -0.277 0.000 0.882 202 K CB 1.458 33.717 32.500 -0.401 0.000 1.522 202 K HN -0.106 nan 8.250 nan 0.000 0.412 203 S N 1.008 116.407 115.700 -0.501 0.000 2.454 203 S HA 0.441 4.911 4.470 0.000 0.000 0.306 203 S C -0.787 173.413 174.600 -0.666 0.000 1.100 203 S CA -0.469 57.489 58.200 -0.404 0.000 1.087 203 S CB 0.451 63.523 63.200 -0.213 0.000 1.019 203 S HN 0.540 nan 8.310 nan 0.000 0.480 204 Y N 2.496 122.681 120.300 -0.192 0.000 2.625 204 Y HA 0.364 4.914 4.550 0.000 0.000 0.285 204 Y C 0.946 176.508 175.900 -0.563 0.000 1.168 204 Y CA -0.423 57.455 58.100 -0.371 0.000 1.250 204 Y CB 0.124 38.390 38.460 -0.324 0.000 1.130 204 Y HN 0.541 nan 8.280 nan 0.000 0.526 205 K N 1.397 121.646 120.400 -0.251 0.000 2.419 205 K HA 0.078 4.398 4.320 0.000 0.000 0.282 205 K C -0.835 175.650 176.600 -0.192 0.000 1.056 205 K CA -0.021 56.175 56.287 -0.151 0.000 1.035 205 K CB 0.064 32.525 32.500 -0.065 0.000 0.921 205 K HN 0.024 nan 8.250 nan 0.000 0.472 206 F N 5.578 125.554 119.950 0.044 0.000 2.382 206 F HA 0.242 4.769 4.527 0.000 0.000 0.331 206 F C -1.250 174.562 175.800 0.020 0.000 1.121 206 F CA -1.857 56.164 58.000 0.035 0.000 1.183 206 F CB 0.213 39.236 39.000 0.039 0.000 1.207 206 F HN 0.507 nan 8.300 nan 0.000 0.555 207 P HA 0.195 nan 4.420 nan 0.000 0.281 207 P C -0.760 176.609 177.300 0.115 0.000 1.252 207 P CA -0.481 62.691 63.100 0.119 0.000 0.778 207 P CB 0.676 32.429 31.700 0.088 0.000 0.895 208 R N 1.410 121.958 120.500 0.080 0.000 2.638 208 R HA 0.260 4.601 4.340 0.000 0.000 0.268 208 R C 1.375 177.698 176.300 0.039 0.000 1.006 208 R CA 1.031 57.166 56.100 0.057 0.000 1.088 208 R CB -0.479 29.846 30.300 0.041 0.000 0.950 208 R HN 0.886 nan 8.270 nan 0.000 0.419 209 G N 1.321 110.134 108.800 0.022 0.000 2.195 209 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 209 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 209 G C 0.950 175.849 174.900 -0.000 0.000 0.984 209 G CA 0.423 45.528 45.100 0.009 0.000 0.633 209 G HN 0.605 nan 8.290 nan 0.000 0.525 210 T N 1.228 115.784 114.554 0.002 0.000 2.833 210 T HA 0.054 4.404 4.350 0.000 0.000 0.269 210 T C 1.399 176.055 174.700 -0.074 0.000 1.054 210 T CA 1.811 63.899 62.100 -0.020 0.000 1.135 210 T CB -0.130 68.730 68.868 -0.014 0.000 0.869 210 T HN 0.530 nan 8.240 nan 0.000 0.466 211 T N 2.442 116.939 114.554 -0.094 0.000 2.817 211 T HA 0.582 4.933 4.350 0.000 0.000 0.293 211 T C -0.001 174.665 174.700 -0.057 0.000 0.964 211 T CA -0.697 61.343 62.100 -0.100 0.000 1.085 211 T CB 1.228 70.026 68.868 -0.117 0.000 0.921 211 T HN 0.235 nan 8.240 nan 0.000 0.502 212 A N 3.673 126.463 122.820 -0.050 0.000 2.396 212 A HA 0.531 4.851 4.320 0.000 0.000 0.279 212 A C 0.069 177.636 177.584 -0.029 0.000 1.165 212 A CA -0.486 51.531 52.037 -0.032 0.000 0.824 212 A CB -0.035 18.948 19.000 -0.027 0.000 1.100 212 A HN 0.695 nan 8.150 nan 0.000 0.516 213 V N 4.779 124.680 119.914 -0.022 0.000 2.483 213 V HA 0.235 4.355 4.120 0.000 0.000 0.295 213 V C 1.038 177.124 176.094 -0.013 0.000 1.035 213 V CA -0.262 62.027 62.300 -0.018 0.000 0.896 213 V CB 1.425 33.239 31.823 -0.015 0.000 0.986 213 V HN 0.956 nan 8.190 nan 0.000 0.447 214 L N 2.595 123.811 121.223 -0.012 0.000 2.200 214 L HA 0.324 4.664 4.340 0.000 0.000 0.200 214 L C 0.951 177.816 176.870 -0.007 0.000 1.072 214 L CA 0.798 55.632 54.840 -0.009 0.000 0.787 214 L CB 0.206 42.259 42.059 -0.009 0.000 0.957 214 L HN 0.586 nan 8.230 nan 0.000 0.459 215 K N -0.069 120.327 120.400 -0.007 0.000 2.508 215 K HA 0.385 4.705 4.320 0.000 0.000 0.260 215 K C -1.354 175.243 176.600 -0.005 0.000 0.949 215 K CA -0.567 55.717 56.287 -0.005 0.000 0.834 215 K CB 2.654 35.151 32.500 -0.005 0.000 1.365 215 K HN -0.133 nan 8.250 nan 0.000 0.437 216 E N 1.214 121.412 120.200 -0.004 0.000 2.383 216 E HA 0.556 4.906 4.350 0.000 0.000 0.275 216 E C -1.902 174.697 176.600 -0.002 0.000 0.918 216 E CA -0.667 55.731 56.400 -0.003 0.000 0.764 216 E CB 1.906 31.605 29.700 -0.002 0.000 1.252 216 E HN 0.736 nan 8.360 nan 0.000 0.449 217 S N 2.137 117.836 115.700 -0.001 0.000 2.611 217 S HA 0.454 4.924 4.470 0.000 0.000 0.270 217 S C -1.052 173.548 174.600 0.001 0.000 1.131 217 S CA -0.910 57.290 58.200 -0.000 0.000 0.826 217 S CB 0.350 63.550 63.200 -0.000 0.000 1.095 217 S HN 0.459 nan 8.310 nan 0.000 0.461 218 I N 1.577 122.147 120.570 0.001 0.000 2.428 218 I HA 0.487 4.657 4.170 0.000 0.000 0.296 218 I C -0.549 175.569 176.117 0.002 0.000 0.985 218 I CA -1.088 60.213 61.300 0.002 0.000 1.260 218 I CB 1.788 39.789 38.000 0.002 0.000 1.389 218 I HN 0.500 nan 8.210 nan 0.000 0.484 219 V N 4.749 124.665 119.914 0.002 0.000 2.481 219 V HA 0.182 4.302 4.120 0.000 0.000 0.286 219 V C 0.047 176.143 176.094 0.002 0.000 1.042 219 V CA -0.722 61.579 62.300 0.002 0.000 0.928 219 V CB 1.578 33.403 31.823 0.002 0.000 0.986 219 V HN 0.690 nan 8.190 nan 0.000 0.462 220 N N 3.008 121.709 118.700 0.002 0.000 2.420 220 N HA 0.311 5.051 4.740 0.000 0.000 0.249 220 N C 0.253 175.765 175.510 0.003 0.000 1.033 220 N CA -0.244 52.807 53.050 0.002 0.000 0.944 220 N CB 0.939 39.427 38.487 0.002 0.000 1.113 220 N HN 0.522 nan 8.380 nan 0.000 0.502 221 I N 1.866 122.438 120.570 0.003 0.000 3.081 221 I HA 0.142 4.312 4.170 0.000 0.000 0.274 221 I C 0.238 176.357 176.117 0.003 0.000 1.178 221 I CA 0.082 61.384 61.300 0.003 0.000 1.460 221 I CB -0.256 37.747 38.000 0.004 0.000 1.137 221 I HN 0.512 nan 8.210 nan 0.000 0.443 222 C N 2.609 121.911 119.300 0.003 0.000 2.629 222 C HA 0.221 4.681 4.460 0.000 0.000 0.410 222 C C 0.753 175.744 174.990 0.003 0.000 1.339 222 C CA -1.076 57.944 59.018 0.003 0.000 1.810 222 C CB -1.213 26.529 27.740 0.003 0.000 2.549 222 C HN 0.499 nan 8.230 nan 0.000 0.589 223 D N 0.000 120.402 120.400 0.003 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683