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 3gpw_1_H 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 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 T N 3.302 117.847 114.554 -0.015 0.000 2.881 2 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 2 T C -0.490 174.214 174.700 0.006 0.000 0.990 2 T CA -0.686 61.409 62.100 -0.008 0.000 0.976 2 T CB 0.375 69.232 68.868 -0.017 0.000 0.970 2 T HN 0.694 nan 8.240 nan 0.000 0.438 3 I N 0.867 121.450 120.570 0.022 0.000 2.686 3 I HA 0.944 5.114 4.170 -0.000 0.000 0.295 3 I C -0.704 175.445 176.117 0.053 0.000 1.114 3 I CA -1.457 59.865 61.300 0.038 0.000 1.038 3 I CB 2.130 40.158 38.000 0.047 0.000 1.238 3 I HN 0.462 nan 8.210 nan 0.000 0.420 4 V N 1.207 121.159 119.914 0.063 0.000 3.159 4 V HA 1.054 5.174 4.120 -0.000 0.000 0.308 4 V C -0.310 175.838 176.094 0.089 0.000 1.190 4 V CA -0.347 62.002 62.300 0.082 0.000 1.037 4 V CB 1.510 33.389 31.823 0.094 0.000 1.060 4 V HN 1.152 nan 8.190 nan 0.000 0.437 5 G N 0.272 109.135 108.800 0.104 0.000 2.638 5 G HA2 0.695 4.655 3.960 -0.000 0.000 0.302 5 G HA3 0.695 4.655 3.960 -0.000 0.000 0.302 5 G C -1.673 173.317 174.900 0.152 0.000 1.365 5 G CA -0.777 44.387 45.100 0.107 0.000 0.987 5 G HN 1.263 nan 8.290 nan 0.000 0.495 6 V N 2.493 122.516 119.914 0.182 0.000 2.655 6 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 6 V C -0.408 175.865 176.094 0.299 0.000 1.082 6 V CA -1.195 61.272 62.300 0.279 0.000 0.899 6 V CB 1.916 33.917 31.823 0.296 0.000 1.014 6 V HN 0.694 nan 8.190 nan 0.000 0.429 7 K N 4.122 124.722 120.400 0.332 0.000 2.185 7 K HA 0.633 4.953 4.320 -0.000 0.000 0.271 7 K C -0.707 176.101 176.600 0.346 0.000 1.013 7 K CA -0.077 56.362 56.287 0.253 0.000 0.943 7 K CB 1.526 34.193 32.500 0.278 0.000 0.998 7 K HN 0.634 nan 8.250 nan 0.000 0.468 8 F N -1.094 118.931 119.950 0.125 0.000 2.620 8 F HA 0.263 4.789 4.527 -0.000 0.000 0.320 8 F C 0.149 175.974 175.800 0.043 0.000 1.069 8 F CA -1.699 56.341 58.000 0.066 0.000 0.953 8 F CB 0.139 39.154 39.000 0.025 0.000 1.322 8 F HN 0.483 nan 8.300 nan 0.000 0.479 9 N N -0.076 118.727 118.700 0.172 0.000 2.699 9 N HA -0.059 4.681 4.740 -0.000 0.000 0.305 9 N C -2.490 172.973 175.510 -0.078 0.000 1.207 9 N CA -0.536 52.543 53.050 0.048 0.000 1.140 9 N CB -1.349 37.196 38.487 0.097 0.000 1.380 9 N HN 0.446 nan 8.380 nan 0.000 0.549 10 P HA 0.038 nan 4.420 nan 0.000 0.218 10 P C 0.520 177.871 177.300 0.085 0.000 1.473 10 P CA 0.386 63.531 63.100 0.075 0.000 0.957 10 P CB -0.251 31.488 31.700 0.064 0.000 1.772 11 G N -1.063 106.967 108.800 -1.284 0.000 3.262 11 G HA2 0.628 4.588 3.960 -0.000 0.000 0.229 11 G HA3 0.628 4.588 3.960 -0.000 0.000 0.229 11 G C -1.368 172.913 174.900 -1.031 0.000 1.280 11 G CA -0.446 44.007 45.100 -1.077 0.000 0.951 11 G HN 0.169 nan 8.290 nan 0.000 0.589 12 V N -1.321 118.395 119.914 -0.331 0.000 3.049 12 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 12 V C -1.357 174.889 176.094 0.252 0.000 1.148 12 V CA -0.728 61.581 62.300 0.015 0.000 0.990 12 V CB 2.020 33.823 31.823 -0.032 0.000 1.039 12 V HN 1.089 nan 8.190 nan 0.000 0.430 13 V N 7.228 127.290 119.914 0.246 0.000 2.709 13 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 13 V C -0.819 175.330 176.094 0.091 0.000 1.062 13 V CA -0.355 62.031 62.300 0.142 0.000 0.901 13 V CB 1.783 33.664 31.823 0.097 0.000 1.003 13 V HN 0.991 nan 8.190 nan 0.000 0.425 14 I N 4.283 124.882 120.570 0.049 0.000 2.689 14 I HA 1.059 5.229 4.170 -0.000 0.000 0.299 14 I C -0.440 175.693 176.117 0.027 0.000 1.059 14 I CA -0.649 60.687 61.300 0.061 0.000 1.055 14 I CB 2.052 40.108 38.000 0.094 0.000 1.243 14 I HN 0.878 nan 8.210 nan 0.000 0.425 15 A N 3.498 126.339 122.820 0.035 0.000 2.593 15 A HA 1.035 5.355 4.320 -0.000 0.000 0.290 15 A C -1.192 176.410 177.584 0.030 0.000 1.126 15 A CA -0.254 51.793 52.037 0.016 0.000 0.695 15 A CB 1.713 20.708 19.000 -0.009 0.000 1.290 15 A HN 1.699 nan 8.150 nan 0.000 0.414 16 A N 0.349 123.182 122.820 0.022 0.000 2.608 16 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 16 A C -1.101 176.483 177.584 -0.001 0.000 1.066 16 A CA -0.043 52.003 52.037 0.015 0.000 0.676 16 A CB 0.776 19.788 19.000 0.020 0.000 1.277 16 A HN 1.211 nan 8.150 nan 0.000 0.413 17 D N -0.416 119.974 120.400 -0.017 0.000 2.433 17 D HA 0.333 4.973 4.640 -0.000 0.000 0.255 17 D C 0.600 176.887 176.300 -0.021 0.000 1.226 17 D CA 0.625 54.600 54.000 -0.042 0.000 1.015 17 D CB 0.925 41.683 40.800 -0.070 0.000 1.091 17 D HN 0.723 nan 8.370 nan 0.000 0.527 18 T N -3.358 111.178 114.554 -0.030 0.000 3.252 18 T HA 0.182 4.532 4.350 -0.000 0.000 0.286 18 T C 0.605 175.301 174.700 -0.006 0.000 1.013 18 T CA -0.741 61.355 62.100 -0.006 0.000 0.914 18 T CB -0.030 68.837 68.868 -0.001 0.000 1.131 18 T HN 0.454 nan 8.240 nan 0.000 0.529 19 R N 0.894 121.384 120.500 -0.016 0.000 2.349 19 R HA 0.620 4.960 4.340 -0.000 0.000 0.299 19 R C -0.985 175.318 176.300 0.004 0.000 1.027 19 R CA -0.306 55.788 56.100 -0.010 0.000 0.958 19 R CB 0.974 31.260 30.300 -0.023 0.000 1.047 19 R HN 0.156 nan 8.270 nan 0.000 0.468 20 S N 2.131 117.837 115.700 0.011 0.000 2.519 20 S HA 0.430 4.900 4.470 -0.000 0.000 0.309 20 S C -1.099 173.509 174.600 0.013 0.000 1.100 20 S CA -0.538 57.673 58.200 0.018 0.000 1.059 20 S CB 1.320 64.536 63.200 0.026 0.000 1.008 20 S HN 0.729 nan 8.310 nan 0.000 0.478 21 T N 2.035 116.596 114.554 0.012 0.000 2.907 21 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 21 T C -1.309 173.397 174.700 0.010 0.000 1.043 21 T CA -0.910 61.195 62.100 0.009 0.000 1.003 21 T CB 1.555 70.427 68.868 0.005 0.000 1.084 21 T HN 0.545 nan 8.240 nan 0.000 0.483 22 Q N 1.824 121.629 119.800 0.009 0.000 2.401 22 Q HA 0.520 4.860 4.340 -0.000 0.000 0.260 22 Q C 0.892 176.897 176.000 0.007 0.000 1.034 22 Q CA -0.684 55.124 55.803 0.008 0.000 0.737 22 Q CB 1.357 30.100 28.738 0.008 0.000 1.227 22 Q HN 1.315 nan 8.270 nan 0.000 0.488 23 G N 4.255 113.058 108.800 0.006 0.000 2.583 23 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 23 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 23 G C -1.606 173.297 174.900 0.005 0.000 1.203 23 G CA 0.105 45.209 45.100 0.005 0.000 0.987 23 G HN 0.586 nan 8.290 nan 0.000 0.554 24 P HA 0.348 nan 4.420 nan 0.000 0.255 24 P C 0.087 177.391 177.300 0.007 0.000 1.248 24 P CA 0.143 63.247 63.100 0.007 0.000 0.807 24 P CB 0.233 31.937 31.700 0.007 0.000 1.150 25 I N 0.642 121.216 120.570 0.007 0.000 2.353 25 I HA 0.081 4.250 4.170 -0.000 0.000 0.293 25 I C 0.398 176.520 176.117 0.008 0.000 0.992 25 I CA -1.360 59.945 61.300 0.007 0.000 1.268 25 I CB 1.544 39.547 38.000 0.007 0.000 1.387 25 I HN -0.313 nan 8.210 nan 0.000 0.478 26 V N 7.146 127.065 119.914 0.008 0.000 2.387 26 V HA 0.271 4.390 4.120 -0.000 0.000 0.260 26 V C 1.168 177.268 176.094 0.010 0.000 1.054 26 V CA 0.081 62.387 62.300 0.009 0.000 0.967 26 V CB 0.304 32.132 31.823 0.009 0.000 1.036 26 V HN 0.988 nan 8.190 nan 0.000 0.481 27 A N 3.909 126.736 122.820 0.012 0.000 1.874 27 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 27 A C 1.002 178.595 177.584 0.016 0.000 1.189 27 A CA 0.878 52.923 52.037 0.013 0.000 0.615 27 A CB 0.009 19.018 19.000 0.014 0.000 0.830 27 A HN 0.687 nan 8.150 nan 0.000 0.443 28 D N -1.218 119.193 120.400 0.018 0.000 2.492 28 D HA 0.401 5.041 4.640 -0.000 0.000 0.248 28 D C 0.129 176.440 176.300 0.017 0.000 1.101 28 D CA -0.368 53.645 54.000 0.021 0.000 0.840 28 D CB 1.358 42.175 40.800 0.028 0.000 1.209 28 D HN 0.110 nan 8.370 nan 0.000 0.524 29 K N 1.904 122.314 120.400 0.016 0.000 2.426 29 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 29 K C 0.531 177.137 176.600 0.009 0.000 1.028 29 K CA 0.183 56.476 56.287 0.010 0.000 1.047 29 K CB 0.299 32.805 32.500 0.011 0.000 0.821 29 K HN 0.304 nan 8.250 nan 0.000 0.513 30 N N 1.004 119.716 118.700 0.019 0.000 2.620 30 N HA 0.047 4.787 4.740 -0.000 0.000 0.277 30 N C -0.574 174.960 175.510 0.040 0.000 1.726 30 N CA -0.440 52.624 53.050 0.024 0.000 0.840 30 N CB 0.418 38.920 38.487 0.024 0.000 1.379 30 N HN 0.153 nan 8.380 nan 0.000 0.506 31 C N -0.025 119.300 119.300 0.042 0.000 2.553 31 C HA 0.847 5.307 4.460 -0.000 0.000 0.345 31 C C 0.920 175.956 174.990 0.076 0.000 1.369 31 C CA -0.469 58.585 59.018 0.061 0.000 2.447 31 C CB 0.256 28.031 27.740 0.058 0.000 2.358 31 C HN 0.442 nan 8.230 nan 0.000 0.676 32 A N 1.185 124.067 122.820 0.104 0.000 2.291 32 A HA 0.570 4.890 4.320 -0.000 0.000 0.311 32 A C 0.500 178.122 177.584 0.063 0.000 1.224 32 A CA -0.648 51.461 52.037 0.120 0.000 0.821 32 A CB 0.373 19.484 19.000 0.185 0.000 1.172 32 A HN 0.946 nan 8.150 nan 0.000 0.494 33 K N 1.467 121.859 120.400 -0.013 0.000 2.374 33 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 33 K C -0.528 175.808 176.600 -0.439 0.000 1.023 33 K CA 0.053 56.246 56.287 -0.157 0.000 1.103 33 K CB 0.125 32.605 32.500 -0.033 0.000 0.848 33 K HN 0.439 nan 8.250 nan 0.000 0.528 34 L N 2.622 123.703 121.223 -0.237 0.000 2.255 34 L HA 0.188 4.528 4.340 -0.000 0.000 0.289 34 L C -0.210 176.559 176.870 -0.168 0.000 1.046 34 L CA -0.131 54.655 54.840 -0.090 0.000 0.816 34 L CB 0.194 42.423 42.059 0.283 0.000 1.197 34 L HN 0.118 nan 8.230 nan 0.000 0.427 35 H N 2.750 121.875 119.070 0.091 0.000 2.710 35 H HA 0.518 5.074 4.556 -0.000 0.000 0.361 35 H C -0.419 174.660 175.328 -0.416 0.000 1.175 35 H CA -0.876 55.085 56.048 -0.145 0.000 1.206 35 H CB 1.890 31.581 29.762 -0.118 0.000 1.750 35 H HN 0.407 nan 8.280 nan 0.000 0.553 36 R N 1.138 121.226 120.500 -0.687 0.000 2.407 36 R HA 0.346 4.686 4.340 -0.000 0.000 0.303 36 R C 0.022 176.006 176.300 -0.528 0.000 0.981 36 R CA -0.355 55.049 56.100 -1.160 0.000 0.905 36 R CB 0.696 30.089 30.300 -1.511 0.000 1.099 36 R HN 0.610 nan 8.270 nan 0.000 0.459 37 I N 1.220 121.548 120.570 -0.404 0.000 3.172 37 I HA 0.039 4.209 4.170 -0.000 0.000 0.278 37 I C 0.158 176.165 176.117 -0.184 0.000 1.174 37 I CA 0.426 61.602 61.300 -0.207 0.000 1.445 37 I CB 0.628 38.564 38.000 -0.106 0.000 1.175 37 I HN 0.736 nan 8.210 nan 0.000 0.447 38 S N -1.620 113.962 115.700 -0.197 0.000 2.625 38 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 38 S C -2.350 172.190 174.600 -0.099 0.000 1.161 38 S CA -1.128 57.007 58.200 -0.108 0.000 0.820 38 S CB 1.285 64.469 63.200 -0.026 0.000 1.137 38 S HN -0.290 nan 8.310 nan 0.000 0.470 39 P HA -0.124 nan 4.420 nan 0.000 0.218 39 P C 0.365 177.838 177.300 0.289 0.000 1.154 39 P CA 1.673 64.843 63.100 0.117 0.000 0.872 39 P CB -0.001 31.763 31.700 0.107 0.000 0.790 40 K N -1.355 119.178 120.400 0.222 0.000 2.593 40 K HA 0.275 4.595 4.320 -0.000 0.000 0.208 40 K C -0.095 176.687 176.600 0.302 0.000 1.051 40 K CA -0.051 56.411 56.287 0.291 0.000 1.111 40 K CB 0.558 33.168 32.500 0.183 0.000 0.849 40 K HN 0.163 nan 8.250 nan 0.000 0.479 41 I N 0.987 121.716 120.570 0.266 0.000 2.476 41 I HA 0.285 4.455 4.170 -0.000 0.000 0.281 41 I C -1.194 175.015 176.117 0.153 0.000 1.040 41 I CA -0.671 60.753 61.300 0.206 0.000 1.094 41 I CB 0.810 38.862 38.000 0.087 0.000 1.219 41 I HN -0.007 nan 8.210 nan 0.000 0.450 42 W N 5.087 126.415 121.300 0.046 0.000 2.647 42 W HA 0.589 5.249 4.660 -0.000 0.000 0.353 42 W C -0.188 176.360 176.519 0.049 0.000 1.080 42 W CA -0.443 56.923 57.345 0.035 0.000 1.208 42 W CB 1.499 30.974 29.460 0.025 0.000 1.396 42 W HN 0.312 nan 8.180 nan 0.000 0.573 43 C N 1.904 121.343 119.300 0.231 0.000 2.561 43 C HA 0.909 5.369 4.460 -0.000 0.000 0.319 43 C C -0.132 174.933 174.990 0.125 0.000 1.198 43 C CA -0.509 58.611 59.018 0.170 0.000 1.665 43 C CB 0.363 28.192 27.740 0.149 0.000 2.258 43 C HN 0.651 nan 8.230 nan 0.000 0.493 44 A N 2.342 125.227 122.820 0.108 0.000 2.318 44 A HA 0.816 5.136 4.320 -0.000 0.000 0.317 44 A C -0.102 177.530 177.584 0.079 0.000 1.159 44 A CA -0.158 51.911 52.037 0.054 0.000 0.799 44 A CB 0.796 19.841 19.000 0.075 0.000 1.194 44 A HN 1.194 nan 8.150 nan 0.000 0.479 45 G N 0.384 109.219 108.800 0.058 0.000 2.420 45 G HA2 0.776 4.736 3.960 -0.000 0.000 0.331 45 G HA3 0.776 4.736 3.960 -0.000 0.000 0.331 45 G C -0.476 174.493 174.900 0.116 0.000 1.168 45 G CA 0.048 45.231 45.100 0.138 0.000 0.936 45 G HN 1.596 nan 8.290 nan 0.000 0.479 46 A N 0.105 123.009 122.820 0.139 0.000 2.539 46 A HA 1.040 5.360 4.320 -0.000 0.000 0.296 46 A C 0.457 178.149 177.584 0.180 0.000 1.073 46 A CA 0.401 52.503 52.037 0.109 0.000 0.700 46 A CB 1.426 20.459 19.000 0.055 0.000 1.296 46 A HN 2.608 nan 8.150 nan 0.000 0.405 47 G N -0.264 108.606 108.800 0.116 0.000 2.501 47 G HA2 0.111 4.071 3.960 -0.000 0.000 0.213 47 G HA3 0.111 4.071 3.960 -0.000 0.000 0.213 47 G C -0.059 174.910 174.900 0.115 0.000 1.158 47 G CA -0.079 45.125 45.100 0.174 0.000 1.079 47 G HN 1.514 nan 8.290 nan 0.000 0.586 48 T N 2.254 116.877 114.554 0.115 0.000 2.738 48 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 48 T C 1.704 176.435 174.700 0.051 0.000 0.913 48 T CA 1.048 63.185 62.100 0.062 0.000 1.103 48 T CB 1.065 69.957 68.868 0.039 0.000 0.880 48 T HN 1.596 nan 8.240 nan 0.000 0.526 49 A N 4.171 127.020 122.820 0.049 0.000 1.903 49 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 49 A C 2.571 180.165 177.584 0.016 0.000 1.191 49 A CA 2.071 54.139 52.037 0.051 0.000 0.638 49 A CB -1.105 17.924 19.000 0.049 0.000 0.823 49 A HN 0.910 nan 8.150 nan 0.000 0.451 50 A N -0.633 122.186 122.820 -0.001 0.000 1.978 50 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 50 A C 1.788 179.345 177.584 -0.045 0.000 1.170 50 A CA 2.036 54.056 52.037 -0.028 0.000 0.636 50 A CB -0.538 18.447 19.000 -0.026 0.000 0.810 50 A HN 0.514 nan 8.150 nan 0.000 0.448 51 D N -0.631 119.751 120.400 -0.031 0.000 2.120 51 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 51 D C 2.450 178.726 176.300 -0.038 0.000 0.972 51 D CA 2.166 56.140 54.000 -0.043 0.000 0.837 51 D CB -0.753 40.023 40.800 -0.040 0.000 0.989 51 D HN 0.598 nan 8.370 nan 0.000 0.469 52 T N -0.591 113.961 114.554 -0.003 0.000 2.720 52 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 52 T C 1.894 176.544 174.700 -0.083 0.000 1.037 52 T CA 1.636 63.748 62.100 0.021 0.000 1.144 52 T CB -0.243 68.702 68.868 0.128 0.000 0.864 52 T HN -0.024 nan 8.240 nan 0.000 0.444 53 E N 2.197 122.300 120.200 -0.161 0.000 2.031 53 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 53 E C 2.383 178.838 176.600 -0.241 0.000 0.994 53 E CA 1.550 57.741 56.400 -0.349 0.000 0.800 53 E CB -0.967 28.584 29.700 -0.248 0.000 0.752 53 E HN 0.618 nan 8.360 nan 0.000 0.447 54 A N 0.076 122.806 122.820 -0.149 0.000 1.930 54 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 54 A C 2.520 180.028 177.584 -0.126 0.000 1.175 54 A CA 1.491 53.454 52.037 -0.124 0.000 0.627 54 A CB -0.762 18.181 19.000 -0.094 0.000 0.815 54 A HN 0.252 nan 8.150 nan 0.000 0.443 55 V N -0.578 119.274 119.914 -0.105 0.000 2.548 55 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 55 V C 2.621 178.645 176.094 -0.117 0.000 1.055 55 V CA 2.506 64.748 62.300 -0.097 0.000 1.065 55 V CB -0.548 31.263 31.823 -0.020 0.000 0.681 55 V HN 0.618 nan 8.190 nan 0.000 0.462 56 T N -0.642 113.840 114.554 -0.120 0.000 2.857 56 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 56 T C 1.785 176.399 174.700 -0.143 0.000 1.048 56 T CA 1.492 63.523 62.100 -0.115 0.000 1.139 56 T CB -0.095 68.699 68.868 -0.124 0.000 0.874 56 T HN 0.555 nan 8.240 nan 0.000 0.455 57 Q N -0.077 119.626 119.800 -0.162 0.000 2.137 57 Q HA 0.088 4.428 4.340 -0.000 0.000 0.198 57 Q C 2.215 178.136 176.000 -0.131 0.000 0.960 57 Q CA 0.603 56.319 55.803 -0.146 0.000 0.847 57 Q CB -0.175 28.477 28.738 -0.143 0.000 0.915 57 Q HN 0.292 nan 8.270 nan 0.000 0.448 58 L N 0.606 121.741 121.223 -0.148 0.000 1.976 58 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 58 L C 1.852 178.628 176.870 -0.158 0.000 1.071 58 L CA 1.678 56.420 54.840 -0.162 0.000 0.746 58 L CB -0.404 41.514 42.059 -0.235 0.000 0.890 58 L HN 0.124 nan 8.230 nan 0.000 0.432 59 I N 0.206 120.674 120.570 -0.169 0.000 2.394 59 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 59 I C 2.481 178.534 176.117 -0.107 0.000 1.136 59 I CA 1.320 62.537 61.300 -0.139 0.000 1.425 59 I CB -1.457 36.468 38.000 -0.124 0.000 1.079 59 I HN 0.338 nan 8.210 nan 0.000 0.425 60 G N -1.061 107.673 108.800 -0.109 0.000 2.402 60 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 60 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 60 G C 1.823 176.675 174.900 -0.080 0.000 1.162 60 G CA 1.011 46.051 45.100 -0.101 0.000 0.777 60 G HN 0.424 nan 8.290 nan 0.000 0.539 61 S N 0.800 116.451 115.700 -0.082 0.000 2.356 61 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 61 S C 2.331 176.905 174.600 -0.042 0.000 1.032 61 S CA 1.680 59.843 58.200 -0.060 0.000 1.005 61 S CB -0.402 62.760 63.200 -0.064 0.000 0.867 61 S HN 0.378 nan 8.310 nan 0.000 0.449 62 N N 1.311 119.978 118.700 -0.054 0.000 2.188 62 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 62 N C 1.728 177.232 175.510 -0.009 0.000 1.018 62 N CA 0.995 54.023 53.050 -0.037 0.000 0.858 62 N CB -0.433 38.015 38.487 -0.065 0.000 0.989 62 N HN 0.377 nan 8.380 nan 0.000 0.426 63 I N 1.654 122.206 120.570 -0.031 0.000 2.286 63 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 63 I C 2.366 178.511 176.117 0.046 0.000 1.115 63 I CA 0.960 62.256 61.300 -0.007 0.000 1.392 63 I CB -0.780 37.196 38.000 -0.040 0.000 1.065 63 I HN 0.280 nan 8.210 nan 0.000 0.418 64 E N 1.079 121.289 120.200 0.017 0.000 2.028 64 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 64 E C 2.433 179.064 176.600 0.052 0.000 0.988 64 E CA 1.047 57.462 56.400 0.025 0.000 0.799 64 E CB -0.049 29.650 29.700 -0.001 0.000 0.755 64 E HN 0.404 nan 8.360 nan 0.000 0.447 65 L N 0.570 121.822 121.223 0.049 0.000 2.079 65 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 65 L C 2.900 179.833 176.870 0.105 0.000 1.081 65 L CA 1.429 56.309 54.840 0.065 0.000 0.752 65 L CB -0.787 41.297 42.059 0.043 0.000 0.896 65 L HN 0.403 nan 8.230 nan 0.000 0.433 66 H N -0.672 118.400 119.070 0.004 0.000 2.357 66 H HA -0.161 4.395 4.556 -0.000 0.000 0.301 66 H C 2.464 177.829 175.328 0.062 0.000 1.082 66 H CA 1.729 57.778 56.048 0.002 0.000 1.342 66 H CB 0.357 30.098 29.762 -0.036 0.000 1.389 66 H HN 0.250 nan 8.280 nan 0.000 0.511 67 S N 0.002 115.783 115.700 0.133 0.000 2.348 67 S HA -0.117 4.352 4.470 -0.000 0.000 0.221 67 S C 2.261 176.883 174.600 0.038 0.000 1.033 67 S CA 1.058 59.307 58.200 0.081 0.000 1.010 67 S CB -0.289 62.961 63.200 0.083 0.000 0.891 67 S HN 0.263 nan 8.310 nan 0.000 0.442 68 L N 0.633 121.886 121.223 0.050 0.000 2.042 68 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 68 L C 2.200 179.095 176.870 0.041 0.000 1.076 68 L CA 1.816 56.678 54.840 0.038 0.000 0.749 68 L CB -1.533 40.551 42.059 0.042 0.000 0.893 68 L HN 0.538 nan 8.230 nan 0.000 0.432 69 Y N 0.382 120.632 120.300 -0.084 0.000 2.263 69 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 69 Y C 2.518 178.335 175.900 -0.139 0.000 1.130 69 Y CA 1.827 59.864 58.100 -0.106 0.000 1.179 69 Y CB -0.231 38.158 38.460 -0.118 0.000 0.998 69 Y HN 0.345 nan 8.280 nan 0.000 0.532 70 T N -4.057 110.534 114.554 0.062 0.000 3.081 70 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 70 T C 0.905 175.588 174.700 -0.028 0.000 1.100 70 T CA 0.529 62.623 62.100 -0.011 0.000 1.038 70 T CB -0.432 68.350 68.868 -0.143 0.000 0.962 70 T HN 0.209 nan 8.240 nan 0.000 0.516 71 S N 0.862 116.548 115.700 -0.025 0.000 3.587 71 S HA -0.154 4.316 4.470 -0.000 0.000 0.337 71 S C 0.144 174.745 174.600 0.003 0.000 1.119 71 S CA 0.523 58.714 58.200 -0.016 0.000 0.976 71 S CB -1.273 61.908 63.200 -0.031 0.000 0.922 71 S HN 0.765 nan 8.310 nan 0.000 0.503 72 R N 0.201 120.710 120.500 0.015 0.000 2.867 72 R HA 0.452 4.792 4.340 -0.000 0.000 0.268 72 R C -0.609 175.723 176.300 0.054 0.000 1.014 72 R CA -1.073 55.048 56.100 0.035 0.000 0.946 72 R CB 0.844 31.169 30.300 0.042 0.000 1.208 72 R HN 0.088 nan 8.270 nan 0.000 0.477 73 E N 2.046 122.281 120.200 0.059 0.000 2.373 73 E HA 0.170 4.520 4.350 -0.000 0.000 0.267 73 E C -2.171 174.479 176.600 0.083 0.000 1.032 73 E CA -1.685 54.755 56.400 0.067 0.000 0.889 73 E CB 0.479 30.218 29.700 0.065 0.000 0.984 73 E HN 0.232 nan 8.360 nan 0.000 0.425 74 P HA 0.124 nan 4.420 nan 0.000 0.271 74 P C -0.425 176.912 177.300 0.063 0.000 1.218 74 P CA 0.148 63.297 63.100 0.082 0.000 0.780 74 P CB 0.624 32.358 31.700 0.057 0.000 0.901 75 R N 1.495 122.017 120.500 0.038 0.000 2.532 75 R HA 0.283 4.623 4.340 -0.000 0.000 0.295 75 R C 1.106 177.398 176.300 -0.013 0.000 0.968 75 R CA -0.861 55.246 56.100 0.012 0.000 0.916 75 R CB 1.100 31.394 30.300 -0.011 0.000 1.124 75 R HN 0.164 nan 8.270 nan 0.000 0.463 76 V N 2.228 122.137 119.914 -0.007 0.000 2.287 76 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 76 V C 2.327 178.437 176.094 0.026 0.000 1.053 76 V CA 2.243 64.575 62.300 0.053 0.000 1.027 76 V CB -0.642 31.257 31.823 0.126 0.000 0.646 76 V HN 0.791 nan 8.190 nan 0.000 0.447 77 V N -2.134 117.738 119.914 -0.069 0.000 2.688 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 77 V C 2.193 178.198 176.094 -0.149 0.000 1.084 77 V CA 2.253 64.465 62.300 -0.146 0.000 1.103 77 V CB -0.994 30.733 31.823 -0.160 0.000 0.688 77 V HN 0.468 nan 8.190 nan 0.000 0.480 78 S N 0.929 116.557 115.700 -0.120 0.000 2.377 78 S HA 0.128 4.598 4.470 -0.000 0.000 0.223 78 S C 2.272 176.787 174.600 -0.141 0.000 1.030 78 S CA 1.336 59.443 58.200 -0.156 0.000 0.970 78 S CB -0.449 62.634 63.200 -0.195 0.000 0.830 78 S HN 0.864 nan 8.310 nan 0.000 0.473 79 A N 1.063 123.828 122.820 -0.092 0.000 1.972 79 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 79 A C 2.064 179.609 177.584 -0.066 0.000 1.169 79 A CA 1.070 53.066 52.037 -0.068 0.000 0.635 79 A CB -0.548 18.438 19.000 -0.023 0.000 0.810 79 A HN 0.412 nan 8.150 nan 0.000 0.446 80 L N -0.826 120.345 121.223 -0.087 0.000 2.056 80 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 80 L C 2.464 179.247 176.870 -0.145 0.000 1.078 80 L CA 2.402 57.161 54.840 -0.136 0.000 0.749 80 L CB -0.484 41.386 42.059 -0.314 0.000 0.901 80 L HN 0.469 nan 8.230 nan 0.000 0.433 81 Q N -1.115 118.592 119.800 -0.154 0.000 2.123 81 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 81 Q C 2.125 178.072 176.000 -0.088 0.000 0.966 81 Q CA 1.857 57.580 55.803 -0.134 0.000 0.845 81 Q CB -0.116 28.537 28.738 -0.141 0.000 0.907 81 Q HN 0.516 nan 8.270 nan 0.000 0.439 82 M N -0.741 118.805 119.600 -0.090 0.000 2.175 82 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 82 M C 1.857 178.149 176.300 -0.013 0.000 1.063 82 M CA 1.117 56.379 55.300 -0.064 0.000 1.119 82 M CB -0.138 32.402 32.600 -0.101 0.000 1.377 82 M HN 0.219 nan 8.290 nan 0.000 0.415 83 L N 0.492 121.703 121.223 -0.019 0.000 2.027 83 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 83 L C 2.599 179.511 176.870 0.070 0.000 1.074 83 L CA 1.471 56.327 54.840 0.026 0.000 0.745 83 L CB -0.634 41.429 42.059 0.006 0.000 0.898 83 L HN 0.325 nan 8.230 nan 0.000 0.433 84 K N -0.131 120.283 120.400 0.023 0.000 2.097 84 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 84 K C 1.879 178.534 176.600 0.090 0.000 1.050 84 K CA 1.360 57.671 56.287 0.039 0.000 0.938 84 K CB -0.304 32.180 32.500 -0.027 0.000 0.718 84 K HN 0.331 nan 8.250 nan 0.000 0.442 85 Q N -0.400 119.439 119.800 0.065 0.000 2.230 85 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 85 Q C 1.885 177.989 176.000 0.174 0.000 0.963 85 Q CA 1.441 57.298 55.803 0.090 0.000 0.866 85 Q CB -0.178 28.575 28.738 0.025 0.000 0.931 85 Q HN 0.580 nan 8.270 nan 0.000 0.452 86 H N 0.909 120.029 119.070 0.083 0.000 2.343 86 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 86 H C 1.839 177.285 175.328 0.197 0.000 1.068 86 H CA 1.197 57.324 56.048 0.133 0.000 1.359 86 H CB -0.050 29.762 29.762 0.085 0.000 1.402 86 H HN 0.066 nan 8.280 nan 0.000 0.515 87 L N -0.794 120.511 121.223 0.136 0.000 2.083 87 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 87 L C 2.196 179.083 176.870 0.028 0.000 1.083 87 L CA 1.233 56.095 54.840 0.036 0.000 0.752 87 L CB -0.516 41.558 42.059 0.024 0.000 0.899 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 F N 1.192 121.122 119.950 -0.032 0.000 2.102 88 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 88 F C 2.648 178.402 175.800 -0.078 0.000 1.105 88 F CA 1.821 59.797 58.000 -0.041 0.000 1.239 88 F CB -0.160 38.820 39.000 -0.033 0.000 0.991 88 F HN -0.114 nan 8.300 nan 0.000 0.474 89 K N -0.789 119.601 120.400 -0.017 0.000 2.113 89 K HA -0.249 4.070 4.320 -0.000 0.000 0.208 89 K C 1.293 177.605 176.600 -0.480 0.000 1.047 89 K CA 1.796 57.943 56.287 -0.233 0.000 0.928 89 K CB -0.498 31.857 32.500 -0.241 0.000 0.716 89 K HN 0.387 nan 8.250 nan 0.000 0.446 90 Y N 2.064 122.223 120.300 -0.234 0.000 2.470 90 Y HA 0.079 4.629 4.550 -0.000 0.000 0.302 90 Y C 0.209 175.996 175.900 -0.189 0.000 1.194 90 Y CA -0.327 57.662 58.100 -0.186 0.000 1.271 90 Y CB -0.107 38.220 38.460 -0.221 0.000 1.092 90 Y HN 0.093 nan 8.280 nan 0.000 0.513 94 H N 0.529 119.490 119.070 -0.183 0.000 2.524 94 H HA 0.192 4.748 4.556 -0.000 0.000 0.282 94 H C 0.862 176.118 175.328 -0.120 0.000 1.016 94 H CA 0.541 56.528 56.048 -0.102 0.000 1.270 94 H CB 0.600 30.342 29.762 -0.034 0.000 1.394 94 H HN 0.225 nan 8.280 nan 0.000 0.568 95 I N 1.948 122.470 120.570 -0.079 0.000 2.282 95 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 95 I C 0.946 176.974 176.117 -0.149 0.000 1.090 95 I CA -0.137 61.084 61.300 -0.132 0.000 1.231 95 I CB 0.873 38.759 38.000 -0.190 0.000 1.434 95 I HN 0.031 nan 8.210 nan 0.000 0.487 96 G N 5.974 114.721 108.800 -0.087 0.000 2.991 96 G HA2 0.298 4.258 3.960 -0.000 0.000 0.262 96 G HA3 0.298 4.258 3.960 -0.000 0.000 0.262 96 G C 0.450 175.316 174.900 -0.057 0.000 0.765 96 G CA -0.199 44.870 45.100 -0.051 0.000 2.051 96 G HN 0.703 nan 8.290 nan 0.000 0.602 97 A N 1.258 123.937 122.820 -0.234 0.000 2.288 97 A HA 0.751 5.071 4.320 -0.000 0.000 0.320 97 A C -1.289 176.065 177.584 -0.383 0.000 1.217 97 A CA -0.673 51.268 52.037 -0.161 0.000 0.840 97 A CB 0.919 19.867 19.000 -0.087 0.000 1.179 97 A HN 0.432 nan 8.150 nan 0.000 0.504 98 Y N 2.407 122.711 120.300 0.007 0.000 2.326 98 Y HA 0.583 5.133 4.550 -0.000 0.000 0.329 98 Y C -0.255 175.666 175.900 0.036 0.000 0.973 98 Y CA -0.413 57.681 58.100 -0.009 0.000 1.162 98 Y CB 1.706 40.110 38.460 -0.093 0.000 1.147 98 Y HN 0.560 nan 8.280 nan 0.000 0.456 99 L N 4.326 125.651 121.223 0.170 0.000 2.354 99 L HA 0.667 5.007 4.340 -0.000 0.000 0.264 99 L C -0.833 176.135 176.870 0.163 0.000 1.008 99 L CA -1.014 53.918 54.840 0.154 0.000 0.819 99 L CB 2.779 44.913 42.059 0.125 0.000 1.339 99 L HN 0.500 nan 8.230 nan 0.000 0.420 100 I N 2.420 123.078 120.570 0.147 0.000 2.382 100 I HA 0.346 4.515 4.170 -0.000 0.000 0.285 100 I C -0.774 175.433 176.117 0.151 0.000 1.007 100 I CA -0.638 60.750 61.300 0.146 0.000 1.142 100 I CB 2.094 40.166 38.000 0.119 0.000 1.289 100 I HN 0.235 nan 8.210 nan 0.000 0.453 101 V N 7.161 127.181 119.914 0.177 0.000 2.370 101 V HA 0.884 5.004 4.120 -0.000 0.000 0.283 101 V C -0.138 176.062 176.094 0.176 0.000 1.023 101 V CA 0.041 62.453 62.300 0.186 0.000 0.857 101 V CB 1.320 33.261 31.823 0.197 0.000 0.985 101 V HN 0.816 nan 8.190 nan 0.000 0.443 102 A N 4.691 127.606 122.820 0.158 0.000 2.483 102 A HA 1.106 5.426 4.320 -0.000 0.000 0.286 102 A C 0.066 177.746 177.584 0.161 0.000 1.207 102 A CA -0.271 51.833 52.037 0.112 0.000 0.764 102 A CB 1.827 20.879 19.000 0.088 0.000 1.341 102 A HN 2.266 nan 8.150 nan 0.000 0.428 103 G N -2.062 106.817 108.800 0.132 0.000 2.350 103 G HA2 0.597 4.557 3.960 -0.000 0.000 0.304 103 G HA3 0.597 4.557 3.960 -0.000 0.000 0.304 103 G C -1.055 173.929 174.900 0.141 0.000 1.421 103 G CA 0.146 45.346 45.100 0.166 0.000 0.934 103 G HN 2.095 nan 8.290 nan 0.000 0.632 104 V N -1.478 118.516 119.914 0.134 0.000 2.715 104 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 104 V C 0.161 176.336 176.094 0.135 0.000 1.054 104 V CA 0.458 62.822 62.300 0.108 0.000 0.928 104 V CB 1.699 33.552 31.823 0.050 0.000 1.007 104 V HN 1.393 nan 8.190 nan 0.000 0.437 105 D N 0.715 121.202 120.400 0.146 0.000 2.429 105 D HA 0.059 4.699 4.640 -0.000 0.000 0.108 105 D C 1.397 177.764 176.300 0.111 0.000 1.418 105 D CA 1.178 55.253 54.000 0.126 0.000 1.442 105 D CB -0.517 40.361 40.800 0.129 0.000 2.234 105 D HN 1.254 nan 8.370 nan 0.000 0.196 106 T N -1.906 112.726 114.554 0.129 0.000 5.652 106 T HA 0.042 4.392 4.350 -0.000 0.000 0.220 106 T C 1.184 175.974 174.700 0.151 0.000 1.017 106 T CA 2.534 64.722 62.100 0.148 0.000 1.811 106 T CB -1.780 67.191 68.868 0.170 0.000 1.724 106 T HN 1.752 nan 8.240 nan 0.000 0.924 107 G N -0.350 108.515 108.800 0.108 0.000 2.293 107 G HA2 0.396 4.356 3.960 -0.000 0.000 0.282 107 G HA3 0.396 4.356 3.960 -0.000 0.000 0.282 107 G C -0.574 174.188 174.900 -0.230 0.000 1.299 107 G CA -0.005 45.047 45.100 -0.080 0.000 1.018 107 G HN 1.727 nan 8.290 nan 0.000 0.478 108 S N -0.155 115.268 115.700 -0.461 0.000 2.472 108 S HA 0.843 5.312 4.470 -0.000 0.000 0.303 108 S C -0.545 173.592 174.600 -0.771 0.000 1.099 108 S CA -0.593 57.347 58.200 -0.432 0.000 1.077 108 S CB 1.541 64.555 63.200 -0.310 0.000 1.031 108 S HN 0.895 nan 8.310 nan 0.000 0.487 109 H N 1.409 120.366 119.070 -0.188 0.000 2.865 109 H HA 0.684 5.240 4.556 -0.000 0.000 0.372 109 H C -1.431 173.615 175.328 -0.470 0.000 1.173 109 H CA -0.869 54.939 56.048 -0.400 0.000 1.147 109 H CB 1.907 31.418 29.762 -0.418 0.000 1.805 109 H HN 0.578 nan 8.280 nan 0.000 0.553 110 L N 2.377 123.209 121.223 -0.653 0.000 2.482 110 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 110 L C -1.998 174.518 176.870 -0.590 0.000 0.967 110 L CA -0.311 54.259 54.840 -0.449 0.000 0.851 110 L CB 0.761 42.680 42.059 -0.233 0.000 1.242 110 L HN 0.382 nan 8.230 nan 0.000 0.404 111 F N 1.369 121.334 119.950 0.025 0.000 2.675 111 F HA 0.864 5.391 4.527 -0.000 0.000 0.324 111 F C 0.042 175.860 175.800 0.029 0.000 1.106 111 F CA -0.519 57.484 58.000 0.005 0.000 0.970 111 F CB 2.242 41.245 39.000 0.004 0.000 1.385 111 F HN 0.450 nan 8.300 nan 0.000 0.489 112 S N 0.456 116.314 115.700 0.264 0.000 2.540 112 S HA 0.891 5.361 4.470 -0.000 0.000 0.275 112 S C -1.477 173.234 174.600 0.186 0.000 1.123 112 S CA -0.596 57.728 58.200 0.207 0.000 0.907 112 S CB 1.751 65.068 63.200 0.195 0.000 1.081 112 S HN 0.393 nan 8.310 nan 0.000 0.476 113 I N 2.210 122.911 120.570 0.219 0.000 2.608 113 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 113 I C 0.026 176.337 176.117 0.322 0.000 1.049 113 I CA -0.466 60.944 61.300 0.182 0.000 1.063 113 I CB 1.893 39.946 38.000 0.088 0.000 1.248 113 I HN 0.767 nan 8.210 nan 0.000 0.424 114 H N 2.490 121.574 119.070 0.024 0.000 2.567 114 H HA 0.472 5.028 4.556 -0.000 0.000 0.345 114 H C 0.748 175.910 175.328 -0.276 0.000 1.169 114 H CA -0.659 55.370 56.048 -0.031 0.000 1.227 114 H CB 2.069 31.932 29.762 0.168 0.000 1.607 114 H HN 0.794 nan 8.280 nan 0.000 0.534 115 A N 1.536 123.939 122.820 -0.696 0.000 1.940 115 A HA -0.256 4.063 4.320 -0.000 0.000 0.221 115 A C 1.611 179.007 177.584 -0.314 0.000 1.190 115 A CA 1.660 53.334 52.037 -0.605 0.000 0.647 115 A CB -0.702 17.826 19.000 -0.786 0.000 0.821 115 A HN 0.758 nan 8.150 nan 0.000 0.457 116 H N -1.652 117.365 119.070 -0.089 0.000 2.546 116 H HA 0.142 4.698 4.556 -0.000 0.000 0.277 116 H C 1.705 177.064 175.328 0.052 0.000 1.004 116 H CA 1.023 57.044 56.048 -0.045 0.000 1.231 116 H CB 0.059 29.819 29.762 -0.004 0.000 1.382 116 H HN 0.725 nan 8.280 nan 0.000 0.580 117 G N 1.077 109.969 108.800 0.152 0.000 2.168 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.197 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.197 117 G C 0.385 175.359 174.900 0.123 0.000 0.997 117 G CA 0.330 45.536 45.100 0.177 0.000 0.658 117 G HN 0.525 nan 8.290 nan 0.000 0.513 118 S N 0.192 115.948 115.700 0.094 0.000 2.585 118 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 118 S C 0.197 174.761 174.600 -0.060 0.000 1.241 118 S CA 0.658 58.854 58.200 -0.007 0.000 1.041 118 S CB 2.067 65.238 63.200 -0.049 0.000 0.987 118 S HN 1.483 nan 8.310 nan 0.000 0.512 119 T N -0.464 114.034 114.554 -0.094 0.000 2.924 119 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 119 T C -1.470 173.173 174.700 -0.096 0.000 1.045 119 T CA -0.862 61.182 62.100 -0.094 0.000 1.015 119 T CB 1.650 70.428 68.868 -0.150 0.000 1.103 119 T HN 0.662 nan 8.240 nan 0.000 0.496 120 D N 0.142 120.521 120.400 -0.035 0.000 2.661 120 D HA 0.522 5.162 4.640 -0.000 0.000 0.228 120 D C -1.279 175.083 176.300 0.103 0.000 1.183 120 D CA -0.413 53.578 54.000 -0.014 0.000 0.844 120 D CB 2.924 43.691 40.800 -0.055 0.000 1.555 120 D HN 0.554 nan 8.370 nan 0.000 0.453 121 V N -0.070 119.887 119.914 0.072 0.000 2.680 121 V HA 0.942 5.062 4.120 -0.000 0.000 0.309 121 V C -0.420 175.605 176.094 -0.115 0.000 1.052 121 V CA 0.039 62.397 62.300 0.097 0.000 0.908 121 V CB 1.481 33.412 31.823 0.180 0.000 1.001 121 V HN 0.744 nan 8.190 nan 0.000 0.431 122 G N 3.799 112.459 108.800 -0.233 0.000 2.550 122 G HA2 0.356 4.316 3.960 -0.000 0.000 0.293 122 G HA3 0.356 4.316 3.960 -0.000 0.000 0.293 122 G C -1.031 173.607 174.900 -0.436 0.000 1.402 122 G CA -0.190 44.688 45.100 -0.372 0.000 0.784 122 G HN 0.670 nan 8.290 nan 0.000 0.482 123 Y N -0.553 119.601 120.300 -0.244 0.000 2.490 123 Y HA 0.259 4.809 4.550 -0.000 0.000 0.285 123 Y C 0.622 176.540 175.900 0.029 0.000 1.117 123 Y CA 0.816 58.890 58.100 -0.044 0.000 1.262 123 Y CB 0.385 38.903 38.460 0.096 0.000 1.043 123 Y HN 0.533 nan 8.280 nan 0.000 0.553 124 Y N -1.550 118.655 120.300 -0.157 0.000 2.470 124 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 124 Y C -1.680 174.170 175.900 -0.084 0.000 1.021 124 Y CA -2.571 55.465 58.100 -0.107 0.000 1.025 124 Y CB 0.778 39.111 38.460 -0.212 0.000 1.266 124 Y HN -0.221 nan 8.280 nan 0.000 0.448 125 L N 3.053 124.282 121.223 0.011 0.000 2.540 125 L HA 0.883 5.223 4.340 -0.000 0.000 0.256 125 L C -0.885 176.023 176.870 0.064 0.000 1.001 125 L CA -1.008 53.820 54.840 -0.021 0.000 0.843 125 L CB 2.813 44.858 42.059 -0.022 0.000 1.436 125 L HN 0.928 nan 8.230 nan 0.000 0.410 126 S N 0.860 116.595 115.700 0.059 0.000 2.547 126 S HA 0.873 5.343 4.470 -0.000 0.000 0.270 126 S C -1.459 173.172 174.600 0.051 0.000 1.150 126 S CA -0.794 57.445 58.200 0.065 0.000 0.850 126 S CB 1.875 65.118 63.200 0.071 0.000 1.118 126 S HN 0.552 nan 8.310 nan 0.000 0.461 127 L N 0.968 122.212 121.223 0.035 0.000 2.409 127 L HA 0.927 5.267 4.340 -0.000 0.000 0.255 127 L C 0.468 177.318 176.870 -0.033 0.000 1.027 127 L CA -0.196 54.641 54.840 -0.005 0.000 0.834 127 L CB 2.014 44.081 42.059 0.013 0.000 1.426 127 L HN 1.465 nan 8.230 nan 0.000 0.411 128 G N 0.127 108.868 108.800 -0.097 0.000 2.541 128 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 128 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 128 G C 0.364 175.215 174.900 -0.081 0.000 1.286 128 G CA -0.110 44.934 45.100 -0.094 0.000 0.894 128 G HN 0.888 nan 8.290 nan 0.000 0.575 129 S N -1.095 114.564 115.700 -0.069 0.000 2.442 129 S HA 0.110 4.580 4.470 -0.000 0.000 0.236 129 S C 2.255 176.838 174.600 -0.028 0.000 1.007 129 S CA 1.928 60.099 58.200 -0.050 0.000 0.965 129 S CB -0.056 63.120 63.200 -0.039 0.000 0.773 129 S HN 2.099 nan 8.310 nan 0.000 0.504 130 G N 0.633 109.419 108.800 -0.023 0.000 2.880 130 G HA2 0.055 4.015 3.960 -0.000 0.000 0.209 130 G HA3 0.055 4.015 3.960 -0.000 0.000 0.209 130 G C 1.211 176.113 174.900 0.003 0.000 1.157 130 G CA 0.423 45.519 45.100 -0.008 0.000 0.779 130 G HN 0.508 nan 8.290 nan 0.000 0.539 131 S N 0.346 116.043 115.700 -0.006 0.000 2.406 131 S HA -0.233 4.237 4.470 -0.000 0.000 0.242 131 S C 2.338 176.951 174.600 0.022 0.000 1.079 131 S CA 1.712 59.915 58.200 0.005 0.000 1.133 131 S CB -0.213 62.977 63.200 -0.017 0.000 1.005 131 S HN 0.188 nan 8.310 nan 0.000 0.443 132 L N 1.171 122.404 121.223 0.016 0.000 2.141 132 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 132 L C 2.658 179.548 176.870 0.034 0.000 1.094 132 L CA 1.683 56.538 54.840 0.025 0.000 0.763 132 L CB -1.163 40.906 42.059 0.017 0.000 0.908 132 L HN 0.409 nan 8.230 nan 0.000 0.437 133 A N -0.687 122.154 122.820 0.035 0.000 1.873 133 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 133 A C 2.508 180.125 177.584 0.055 0.000 1.186 133 A CA 1.548 53.612 52.037 0.047 0.000 0.616 133 A CB -0.914 18.117 19.000 0.051 0.000 0.823 133 A HN 0.351 nan 8.150 nan 0.000 0.442 134 A N -0.786 122.066 122.820 0.053 0.000 1.865 134 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 134 A C 2.195 179.827 177.584 0.080 0.000 1.191 134 A CA 2.481 54.559 52.037 0.067 0.000 0.623 134 A CB -0.602 18.434 19.000 0.061 0.000 0.826 134 A HN 0.546 nan 8.150 nan 0.000 0.444 135 M N 0.397 120.045 119.600 0.080 0.000 2.149 135 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 135 M C 2.103 178.450 176.300 0.079 0.000 1.064 135 M CA 1.627 56.989 55.300 0.102 0.000 1.102 135 M CB -0.855 31.796 32.600 0.086 0.000 1.369 135 M HN 0.417 nan 8.290 nan 0.000 0.408 136 A N -1.053 121.796 122.820 0.050 0.000 1.908 136 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 136 A C 2.214 179.787 177.584 -0.018 0.000 1.181 136 A CA 2.158 54.208 52.037 0.021 0.000 0.627 136 A CB -1.278 17.734 19.000 0.021 0.000 0.818 136 A HN 0.385 nan 8.150 nan 0.000 0.445 137 V N 0.077 119.993 119.914 0.003 0.000 2.343 137 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 137 V C 2.573 178.642 176.094 -0.042 0.000 1.051 137 V CA 1.940 64.225 62.300 -0.024 0.000 1.036 137 V CB -0.752 31.126 31.823 0.091 0.000 0.654 137 V HN 0.570 nan 8.190 nan 0.000 0.451 138 L N -0.478 120.764 121.223 0.032 0.000 2.046 138 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 138 L C 2.637 179.431 176.870 -0.127 0.000 1.077 138 L CA 1.358 56.200 54.840 0.004 0.000 0.747 138 L CB -0.662 41.473 42.059 0.126 0.000 0.896 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 E N -0.304 119.870 120.200 -0.043 0.000 2.338 139 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 139 E C 2.218 178.779 176.600 -0.065 0.000 1.007 139 E CA 0.803 57.187 56.400 -0.027 0.000 0.849 139 E CB 0.093 29.823 29.700 0.050 0.000 0.774 139 E HN 0.373 nan 8.360 nan 0.000 0.506 140 S N -0.506 115.096 115.700 -0.164 0.000 2.486 140 S HA 0.014 4.484 4.470 -0.000 0.000 0.220 140 S C 1.163 175.574 174.600 -0.316 0.000 1.011 140 S CA 0.198 58.218 58.200 -0.300 0.000 0.921 140 S CB 0.220 63.114 63.200 -0.509 0.000 0.785 140 S HN 0.314 nan 8.310 nan 0.000 0.517 141 H N -2.292 116.788 119.070 0.017 0.000 3.241 141 H HA 0.228 4.784 4.556 -0.000 0.000 0.260 141 H C -0.012 175.306 175.328 -0.017 0.000 1.084 141 H CA -0.820 55.228 56.048 -0.000 0.000 1.203 141 H CB -0.179 29.587 29.762 0.006 0.000 1.524 141 H HN 0.364 nan 8.280 nan 0.000 0.521 142 W N 4.225 125.451 121.300 -0.124 0.000 2.112 142 W HA 0.298 4.958 4.660 -0.000 0.000 0.349 142 W C 0.067 176.500 176.519 -0.143 0.000 1.289 142 W CA 0.371 57.587 57.345 -0.216 0.000 1.256 142 W CB 0.595 29.691 29.460 -0.606 0.000 1.148 142 W HN 0.052 nan 8.180 nan 0.000 0.590 143 K N 2.848 122.433 120.400 -1.358 0.000 2.625 143 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 143 K C -1.544 173.900 176.600 -1.928 0.000 0.984 143 K CA -1.092 54.441 56.287 -1.258 0.000 0.865 143 K CB 1.287 33.456 32.500 -0.551 0.000 1.468 143 K HN 0.562 nan 8.250 nan 0.000 0.407 144 Q N 0.727 119.756 119.800 -1.286 0.000 2.340 144 Q HA 0.129 4.469 4.340 -0.000 0.000 0.249 144 Q C -0.861 174.873 176.000 -0.444 0.000 0.957 144 Q CA 0.544 55.874 55.803 -0.788 0.000 0.882 144 Q CB 0.553 29.064 28.738 -0.379 0.000 1.235 144 Q HN 0.657 nan 8.270 nan 0.000 0.439 145 D N 1.590 121.825 120.400 -0.274 0.000 2.767 145 D HA -0.167 4.473 4.640 -0.000 0.000 0.239 145 D C -1.148 175.075 176.300 -0.128 0.000 1.103 145 D CA 0.579 54.492 54.000 -0.145 0.000 0.710 145 D CB -1.263 39.461 40.800 -0.126 0.000 1.084 145 D HN 0.435 nan 8.370 nan 0.000 0.435 146 L N 0.483 121.641 121.223 -0.108 0.000 2.395 146 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 146 L C 1.762 178.661 176.870 0.049 0.000 1.133 146 L CA -0.121 54.679 54.840 -0.066 0.000 0.812 146 L CB 0.903 42.933 42.059 -0.049 0.000 1.125 146 L HN 0.124 nan 8.230 nan 0.000 0.452 147 T N -1.845 112.701 114.554 -0.012 0.000 2.847 147 T HA 0.159 4.509 4.350 -0.000 0.000 0.279 147 T C 0.950 175.544 174.700 -0.177 0.000 0.984 147 T CA -0.712 61.375 62.100 -0.021 0.000 0.988 147 T CB 1.319 70.150 68.868 -0.061 0.000 1.040 147 T HN 0.697 nan 8.240 nan 0.000 0.528 148 K N 0.437 120.596 120.400 -0.402 0.000 2.044 148 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 148 K C 1.866 178.154 176.600 -0.520 0.000 1.049 148 K CA 2.078 57.778 56.287 -0.978 0.000 0.927 148 K CB -0.266 31.758 32.500 -0.794 0.000 0.713 148 K HN 0.693 nan 8.250 nan 0.000 0.443 149 E N 0.702 120.730 120.200 -0.287 0.000 2.106 149 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 149 E C 1.850 178.369 176.600 -0.135 0.000 0.984 149 E CA 1.514 57.808 56.400 -0.178 0.000 0.806 149 E CB 0.049 29.682 29.700 -0.111 0.000 0.750 149 E HN 0.447 nan 8.360 nan 0.000 0.458 150 E N 0.308 120.433 120.200 -0.125 0.000 2.047 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 150 E C 2.121 178.682 176.600 -0.065 0.000 0.987 150 E CA 0.904 57.252 56.400 -0.086 0.000 0.799 150 E CB -0.192 29.457 29.700 -0.085 0.000 0.752 150 E HN 0.268 nan 8.360 nan 0.000 0.449 151 A N 1.635 124.409 122.820 -0.076 0.000 1.883 151 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 151 A C 2.220 179.782 177.584 -0.037 0.000 1.186 151 A CA 1.269 53.306 52.037 0.000 0.000 0.624 151 A CB -0.738 18.299 19.000 0.062 0.000 0.822 151 A HN 0.147 nan 8.150 nan 0.000 0.444 152 I N -0.884 119.603 120.570 -0.138 0.000 2.163 152 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 152 I C 2.628 178.706 176.117 -0.065 0.000 1.085 152 I CA 1.582 62.786 61.300 -0.160 0.000 1.347 152 I CB -0.467 37.382 38.000 -0.252 0.000 1.044 152 I HN 0.257 nan 8.210 nan 0.000 0.408 153 K N 0.976 121.361 120.400 -0.024 0.000 2.009 153 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 153 K C 2.171 178.796 176.600 0.041 0.000 1.049 153 K CA 1.623 57.926 56.287 0.026 0.000 0.929 153 K CB -0.685 31.814 32.500 -0.001 0.000 0.714 153 K HN 0.134 nan 8.250 nan 0.000 0.440 154 L N 0.961 122.207 121.223 0.038 0.000 1.989 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 154 L C 2.271 179.204 176.870 0.104 0.000 1.071 154 L CA 2.372 57.264 54.840 0.087 0.000 0.749 154 L CB -0.998 41.127 42.059 0.111 0.000 0.890 154 L HN 0.201 nan 8.230 nan 0.000 0.431 155 A N -1.774 121.097 122.820 0.085 0.000 1.877 155 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 155 A C 2.532 180.153 177.584 0.063 0.000 1.186 155 A CA 2.075 54.159 52.037 0.078 0.000 0.620 155 A CB -1.245 17.784 19.000 0.049 0.000 0.822 155 A HN 0.528 nan 8.150 nan 0.000 0.443 156 S N -0.511 115.221 115.700 0.053 0.000 2.382 156 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 156 S C 1.658 176.316 174.600 0.097 0.000 1.027 156 S CA 1.708 59.960 58.200 0.086 0.000 0.991 156 S CB -0.510 62.787 63.200 0.162 0.000 0.823 156 S HN 0.567 nan 8.310 nan 0.000 0.469 157 D N 1.189 121.652 120.400 0.105 0.000 2.144 157 D HA 0.058 4.697 4.640 -0.000 0.000 0.200 157 D C 2.183 178.556 176.300 0.121 0.000 0.978 157 D CA 1.174 55.248 54.000 0.123 0.000 0.833 157 D CB -0.592 40.287 40.800 0.132 0.000 0.961 157 D HN 0.451 nan 8.370 nan 0.000 0.470 158 A N 0.419 123.306 122.820 0.111 0.000 1.902 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 158 A C 2.244 179.866 177.584 0.064 0.000 1.181 158 A CA 1.037 53.133 52.037 0.099 0.000 0.623 158 A CB -0.653 18.411 19.000 0.105 0.000 0.818 158 A HN 0.177 nan 8.150 nan 0.000 0.443 159 I N -0.317 120.278 120.570 0.042 0.000 2.315 159 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 159 I C 2.678 178.758 176.117 -0.063 0.000 1.117 159 I CA 1.183 62.480 61.300 -0.006 0.000 1.404 159 I CB -0.294 37.699 38.000 -0.012 0.000 1.071 159 I HN 0.376 nan 8.210 nan 0.000 0.419 160 Q N 0.333 120.113 119.800 -0.034 0.000 2.096 160 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 160 Q C 2.510 178.491 176.000 -0.032 0.000 0.982 160 Q CA 1.731 57.468 55.803 -0.110 0.000 0.850 160 Q CB -0.378 28.440 28.738 0.134 0.000 0.901 160 Q HN 0.616 nan 8.270 nan 0.000 0.422 161 A N 0.984 123.862 122.820 0.097 0.000 1.917 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 161 A C 2.258 179.886 177.584 0.073 0.000 1.182 161 A CA 1.923 54.042 52.037 0.137 0.000 0.633 161 A CB -1.177 17.889 19.000 0.109 0.000 0.819 161 A HN 0.505 nan 8.150 nan 0.000 0.448 162 G N -0.347 108.454 108.800 0.001 0.000 2.394 162 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 162 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 162 G C 1.543 176.392 174.900 -0.085 0.000 1.176 162 G CA 0.927 46.012 45.100 -0.024 0.000 0.786 162 G HN 0.462 nan 8.290 nan 0.000 0.533 163 I N -0.504 119.928 120.570 -0.229 0.000 2.118 163 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 163 I C 2.665 178.602 176.117 -0.299 0.000 1.070 163 I CA 1.488 62.549 61.300 -0.398 0.000 1.327 163 I CB -0.277 37.260 38.000 -0.771 0.000 1.034 163 I HN 0.341 nan 8.210 nan 0.000 0.405 164 W N 0.720 122.033 121.300 0.021 0.000 2.407 164 W HA -0.098 4.562 4.660 -0.000 0.000 0.305 164 W C 2.325 178.854 176.519 0.016 0.000 1.196 164 W CA 0.506 57.862 57.345 0.018 0.000 1.311 164 W CB -0.548 28.923 29.460 0.019 0.000 1.135 164 W HN 0.074 nan 8.180 nan 0.000 0.514 165 N N -0.708 118.128 118.700 0.227 0.000 2.424 165 N HA -0.051 4.689 4.740 -0.000 0.000 0.178 165 N C -0.323 175.235 175.510 0.079 0.000 1.060 165 N CA 0.615 53.748 53.050 0.138 0.000 0.901 165 N CB 0.026 38.582 38.487 0.116 0.000 0.979 165 N HN -0.071 nan 8.380 nan 0.000 0.451 166 D N -0.264 120.167 120.400 0.051 0.000 2.217 166 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 166 D C 0.632 176.942 176.300 0.016 0.000 1.054 166 D CA -0.386 53.628 54.000 0.024 0.000 0.838 166 D CB 1.208 42.011 40.800 0.004 0.000 1.162 166 D HN -0.090 nan 8.370 nan 0.000 0.472 167 L N 2.778 124.012 121.223 0.018 0.000 2.376 167 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 167 L C 2.124 178.996 176.870 0.002 0.000 1.133 167 L CA 0.744 55.593 54.840 0.016 0.000 0.816 167 L CB -0.015 42.055 42.059 0.019 0.000 0.933 167 L HN 0.576 nan 8.230 nan 0.000 0.449 168 G N -1.125 107.672 108.800 -0.005 0.000 2.920 168 G HA2 0.038 3.998 3.960 -0.000 0.000 0.208 168 G HA3 0.038 3.998 3.960 -0.000 0.000 0.208 168 G C 0.438 175.326 174.900 -0.019 0.000 1.159 168 G CA 0.082 45.175 45.100 -0.011 0.000 0.784 168 G HN 0.272 nan 8.290 nan 0.000 0.535 169 S N -1.690 113.993 115.700 -0.028 0.000 2.632 169 S HA 0.879 5.349 4.470 -0.000 0.000 0.289 169 S C 0.045 174.598 174.600 -0.078 0.000 1.115 169 S CA -0.071 58.098 58.200 -0.051 0.000 0.889 169 S CB 2.402 65.566 63.200 -0.061 0.000 1.116 169 S HN 0.757 nan 8.310 nan 0.000 0.486 170 G N -0.252 108.482 108.800 -0.111 0.000 2.325 170 G HA2 0.528 4.488 3.960 -0.000 0.000 0.295 170 G HA3 0.528 4.488 3.960 -0.000 0.000 0.295 170 G C -0.315 174.493 174.900 -0.153 0.000 1.274 170 G CA 0.279 45.285 45.100 -0.156 0.000 0.857 170 G HN 1.114 nan 8.290 nan 0.000 0.499 171 S N -0.940 114.671 115.700 -0.148 0.000 4.140 171 S HA -0.253 4.217 4.470 -0.000 0.000 0.618 171 S C 0.741 175.263 174.600 -0.130 0.000 1.896 171 S CA 1.766 59.904 58.200 -0.104 0.000 4.240 171 S CB -1.526 61.643 63.200 -0.052 0.000 0.208 171 S HN 1.178 nan 8.310 nan 0.000 0.487 172 N N 0.213 118.863 118.700 -0.083 0.000 2.563 172 N HA 0.660 5.400 4.740 -0.000 0.000 0.288 172 N C -1.364 174.110 175.510 -0.059 0.000 1.246 172 N CA -0.727 52.282 53.050 -0.068 0.000 0.946 172 N CB 0.957 39.424 38.487 -0.032 0.000 1.213 172 N HN 0.332 nan 8.380 nan 0.000 0.578 173 V N 0.749 120.650 119.914 -0.022 0.000 2.409 173 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 173 V C -1.050 175.070 176.094 0.043 0.000 1.020 173 V CA -0.685 61.624 62.300 0.014 0.000 0.848 173 V CB 1.317 33.177 31.823 0.062 0.000 0.990 173 V HN 0.576 nan 8.190 nan 0.000 0.430 174 D N 3.072 123.482 120.400 0.018 0.000 2.185 174 D HA 0.722 5.362 4.640 -0.000 0.000 0.247 174 D C -0.543 175.738 176.300 -0.032 0.000 1.027 174 D CA -0.061 53.933 54.000 -0.010 0.000 0.861 174 D CB 2.411 43.228 40.800 0.028 0.000 1.202 174 D HN 0.282 nan 8.370 nan 0.000 0.453 175 V N 0.795 120.638 119.914 -0.118 0.000 3.040 175 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 175 V C -0.731 175.257 176.094 -0.175 0.000 1.115 175 V CA -0.774 61.423 62.300 -0.172 0.000 0.998 175 V CB 2.594 34.190 31.823 -0.379 0.000 1.042 175 V HN 0.749 nan 8.190 nan 0.000 0.433 176 C N 3.243 122.449 119.300 -0.156 0.000 2.607 176 C HA 0.754 5.214 4.460 -0.000 0.000 0.350 176 C C -0.925 173.949 174.990 -0.193 0.000 1.101 176 C CA -0.224 58.654 59.018 -0.234 0.000 1.282 176 C CB 0.521 28.061 27.740 -0.334 0.000 1.825 176 C HN 0.713 nan 8.230 nan 0.000 0.460 177 V N 7.502 127.300 119.914 -0.193 0.000 2.398 177 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 177 V C -0.023 176.049 176.094 -0.036 0.000 1.026 177 V CA -0.249 62.006 62.300 -0.074 0.000 0.868 177 V CB 1.534 33.298 31.823 -0.098 0.000 0.982 177 V HN 0.897 nan 8.190 nan 0.000 0.443 178 M N 4.256 123.899 119.600 0.072 0.000 2.046 178 M HA 0.456 4.936 4.480 -0.000 0.000 0.309 178 M C -0.419 175.958 176.300 0.128 0.000 0.935 178 M CA -0.059 55.284 55.300 0.071 0.000 0.915 178 M CB 1.624 34.265 32.600 0.068 0.000 1.474 178 M HN 0.680 nan 8.290 nan 0.000 0.415 179 E N 2.753 123.037 120.200 0.140 0.000 2.191 179 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 179 E C 0.799 177.435 176.600 0.060 0.000 0.972 179 E CA -0.518 55.977 56.400 0.158 0.000 0.804 179 E CB 1.245 31.081 29.700 0.227 0.000 1.110 179 E HN 0.665 nan 8.360 nan 0.000 0.394 180 I N 3.230 123.799 120.570 -0.000 0.000 2.181 180 I HA -0.275 3.895 4.170 -0.000 0.000 0.247 180 I C 1.603 177.735 176.117 0.025 0.000 1.081 180 I CA 2.166 63.461 61.300 -0.007 0.000 1.340 180 I CB -0.759 37.220 38.000 -0.036 0.000 1.036 180 I HN 0.739 nan 8.210 nan 0.000 0.417 181 G N 0.261 109.084 108.800 0.038 0.000 3.020 181 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 181 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 181 G C 0.821 175.748 174.900 0.045 0.000 1.144 181 G CA -0.191 44.932 45.100 0.039 0.000 0.760 181 G HN 0.302 nan 8.290 nan 0.000 0.548 182 K N 0.221 120.653 120.400 0.053 0.000 2.380 182 K HA 0.430 4.750 4.320 -0.000 0.000 0.243 182 K C -1.231 175.404 176.600 0.059 0.000 1.071 182 K CA -1.003 55.315 56.287 0.052 0.000 0.942 182 K CB 0.854 33.383 32.500 0.049 0.000 1.324 182 K HN -0.195 nan 8.250 nan 0.000 0.517 183 D N 0.612 121.046 120.400 0.057 0.000 2.339 183 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 183 D C -0.456 175.879 176.300 0.058 0.000 1.115 183 D CA -0.021 54.020 54.000 0.069 0.000 0.917 183 D CB 0.991 41.831 40.800 0.067 0.000 1.192 183 D HN 0.552 nan 8.370 nan 0.000 0.428 184 A N 1.631 124.496 122.820 0.074 0.000 2.401 184 A HA 0.337 4.657 4.320 -0.000 0.000 0.259 184 A C 0.097 177.643 177.584 -0.064 0.000 1.103 184 A CA -0.392 51.644 52.037 -0.002 0.000 0.789 184 A CB 0.004 19.015 19.000 0.019 0.000 1.035 184 A HN 0.560 nan 8.150 nan 0.000 0.491 185 E N 2.029 122.153 120.200 -0.127 0.000 2.129 185 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 185 E C -1.446 175.035 176.600 -0.199 0.000 0.900 185 E CA -0.639 55.693 56.400 -0.114 0.000 0.755 185 E CB 1.126 30.785 29.700 -0.068 0.000 1.117 185 E HN 0.539 nan 8.360 nan 0.000 0.410 186 Y N 5.115 125.206 120.300 -0.349 0.000 2.404 186 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 186 Y C -1.163 174.632 175.900 -0.175 0.000 0.995 186 Y CA -0.750 57.107 58.100 -0.405 0.000 1.201 186 Y CB 0.374 38.591 38.460 -0.406 0.000 1.151 186 Y HN 0.602 nan 8.280 nan 0.000 0.517 190 N N 3.045 121.692 118.700 -0.089 0.000 2.756 190 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 190 N C -0.004 175.503 175.510 -0.004 0.000 1.062 190 N CA 1.201 54.233 53.050 -0.031 0.000 0.696 190 N CB -1.652 36.815 38.487 -0.033 0.000 0.946 190 N HN 0.734 nan 8.380 nan 0.000 0.548 191 Y N -0.093 120.138 120.300 -0.115 0.000 2.315 191 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 191 Y C 0.484 176.347 175.900 -0.061 0.000 1.154 191 Y CA 1.271 59.312 58.100 -0.097 0.000 1.229 191 Y CB 0.333 38.732 38.460 -0.101 0.000 0.980 191 Y HN 0.335 nan 8.280 nan 0.000 0.540 192 L N 0.340 121.526 121.223 -0.062 0.000 2.455 192 L HA 0.329 4.669 4.340 -0.000 0.000 0.264 192 L C -0.722 176.118 176.870 -0.050 0.000 0.968 192 L CA -0.529 54.243 54.840 -0.112 0.000 0.827 192 L CB 2.361 44.395 42.059 -0.042 0.000 1.317 192 L HN 0.004 nan 8.230 nan 0.000 0.407 193 T N -1.925 112.602 114.554 -0.046 0.000 3.418 193 T HA 0.300 4.650 4.350 -0.000 0.000 0.315 193 T C -1.949 172.760 174.700 0.016 0.000 1.447 193 T CA -0.994 61.095 62.100 -0.019 0.000 1.641 193 T CB 0.615 69.471 68.868 -0.021 0.000 0.904 193 T HN 0.420 nan 8.240 nan 0.000 0.640 194 P HA 0.238 nan 4.420 nan 0.000 0.255 194 P C -0.304 177.123 177.300 0.212 0.000 1.301 194 P CA -0.120 63.075 63.100 0.159 0.000 0.817 194 P CB 0.166 32.039 31.700 0.288 0.000 1.259 195 N N 0.221 118.986 118.700 0.109 0.000 2.610 195 N HA 0.128 4.868 4.740 -0.000 0.000 0.307 195 N C -0.538 175.013 175.510 0.068 0.000 1.813 195 N CA -0.198 52.920 53.050 0.114 0.000 0.901 195 N CB 1.575 40.100 38.487 0.064 0.000 1.354 195 N HN -0.077 nan 8.380 nan 0.000 0.491 196 V N 1.059 121.008 119.914 0.059 0.000 2.637 196 V HA 0.140 4.260 4.120 -0.000 0.000 0.296 196 V C 1.270 177.389 176.094 0.042 0.000 1.046 196 V CA -0.312 62.012 62.300 0.039 0.000 1.066 196 V CB 1.141 32.982 31.823 0.029 0.000 0.968 196 V HN 0.195 nan 8.190 nan 0.000 0.483 197 R N 3.676 124.197 120.500 0.035 0.000 2.491 197 R HA 0.130 4.470 4.340 -0.000 0.000 0.283 197 R C 0.525 176.843 176.300 0.031 0.000 1.072 197 R CA -0.216 55.905 56.100 0.035 0.000 1.048 197 R CB 0.628 30.948 30.300 0.033 0.000 0.983 197 R HN 0.972 nan 8.270 nan 0.000 0.450 198 E N 2.143 122.361 120.200 0.031 0.000 2.408 198 E HA -0.005 4.345 4.350 -0.000 0.000 0.259 198 E C -0.505 176.110 176.600 0.025 0.000 1.110 198 E CA -0.499 55.916 56.400 0.025 0.000 0.929 198 E CB 0.659 30.372 29.700 0.023 0.000 0.971 198 E HN 0.485 nan 8.360 nan 0.000 0.438 199 E N 1.669 121.880 120.200 0.019 0.000 2.415 199 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 199 E C -0.396 176.219 176.600 0.025 0.000 0.995 199 E CA -0.202 56.209 56.400 0.019 0.000 0.915 199 E CB 0.640 30.345 29.700 0.009 0.000 0.951 199 E HN 0.282 nan 8.360 nan 0.000 0.449 200 K N 3.019 123.441 120.400 0.036 0.000 2.344 200 K HA -0.107 4.212 4.320 -0.000 0.000 0.260 200 K C 0.746 177.365 176.600 0.032 0.000 0.988 200 K CA 0.041 56.363 56.287 0.058 0.000 0.909 200 K CB 0.438 33.002 32.500 0.106 0.000 0.968 200 K HN 0.512 nan 8.250 nan 0.000 0.505 201 Q N 1.045 120.872 119.800 0.045 0.000 2.389 201 Q HA -0.000 4.340 4.340 -0.000 0.000 0.204 201 Q C -0.261 175.713 176.000 -0.044 0.000 0.944 201 Q CA 1.348 57.157 55.803 0.011 0.000 0.908 201 Q CB 0.339 29.098 28.738 0.034 0.000 1.002 201 Q HN 0.395 nan 8.270 nan 0.000 0.493 202 K N -1.659 118.686 120.400 -0.092 0.000 2.555 202 K HA 0.437 4.757 4.320 -0.000 0.000 0.279 202 K C -1.587 174.746 176.600 -0.444 0.000 0.986 202 K CA -0.621 55.487 56.287 -0.298 0.000 0.880 202 K CB 1.754 33.997 32.500 -0.428 0.000 1.474 202 K HN -0.084 nan 8.250 nan 0.000 0.433 203 S N 0.999 116.398 115.700 -0.502 0.000 2.475 203 S HA 0.413 4.883 4.470 -0.000 0.000 0.298 203 S C -0.747 173.449 174.600 -0.674 0.000 1.119 203 S CA -0.438 57.521 58.200 -0.403 0.000 1.085 203 S CB 0.412 63.482 63.200 -0.217 0.000 1.028 203 S HN 0.545 nan 8.310 nan 0.000 0.489 204 Y N 2.396 122.590 120.300 -0.177 0.000 2.658 204 Y HA 0.371 4.921 4.550 -0.000 0.000 0.276 204 Y C 0.895 176.489 175.900 -0.510 0.000 1.167 204 Y CA -0.426 57.466 58.100 -0.346 0.000 1.230 204 Y CB 0.148 38.440 38.460 -0.280 0.000 1.144 204 Y HN 0.536 nan 8.280 nan 0.000 0.529 205 K N 1.273 121.536 120.400 -0.228 0.000 2.436 205 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 205 K C -0.893 175.593 176.600 -0.190 0.000 1.044 205 K CA -0.003 56.209 56.287 -0.125 0.000 1.028 205 K CB 0.123 32.590 32.500 -0.055 0.000 0.919 205 K HN 0.027 nan 8.250 nan 0.000 0.474 206 F N 5.648 125.624 119.950 0.044 0.000 2.389 206 F HA 0.253 4.780 4.527 -0.000 0.000 0.337 206 F C -1.255 174.557 175.800 0.021 0.000 1.112 206 F CA -1.895 56.127 58.000 0.036 0.000 1.192 206 F CB 0.350 39.374 39.000 0.040 0.000 1.185 206 F HN 0.505 nan 8.300 nan 0.000 0.552 207 P HA 0.162 nan 4.420 nan 0.000 0.276 207 P C -0.758 176.613 177.300 0.118 0.000 1.230 207 P CA -0.418 62.751 63.100 0.116 0.000 0.776 207 P CB 0.636 32.387 31.700 0.085 0.000 0.888 208 R N 1.324 121.872 120.500 0.080 0.000 2.585 208 R HA 0.305 4.645 4.340 -0.000 0.000 0.275 208 R C 1.354 177.680 176.300 0.044 0.000 1.018 208 R CA 0.929 57.065 56.100 0.060 0.000 1.072 208 R CB -0.384 29.942 30.300 0.043 0.000 0.953 208 R HN 0.889 nan 8.270 nan 0.000 0.419 209 G N 1.475 110.291 108.800 0.028 0.000 2.176 209 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 209 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 209 G C 0.946 175.853 174.900 0.011 0.000 0.986 209 G CA 0.352 45.461 45.100 0.016 0.000 0.643 209 G HN 0.601 nan 8.290 nan 0.000 0.522 210 T N 1.212 115.778 114.554 0.020 0.000 2.788 210 T HA 0.052 4.402 4.350 -0.000 0.000 0.268 210 T C 1.401 176.073 174.700 -0.047 0.000 1.044 210 T CA 1.822 63.928 62.100 0.009 0.000 1.139 210 T CB -0.130 68.764 68.868 0.044 0.000 0.867 210 T HN 0.503 nan 8.240 nan 0.000 0.454 211 T N 2.531 117.039 114.554 -0.076 0.000 2.817 211 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 211 T C 0.021 174.691 174.700 -0.050 0.000 0.964 211 T CA -0.673 61.373 62.100 -0.090 0.000 1.085 211 T CB 1.141 69.940 68.868 -0.115 0.000 0.921 211 T HN 0.267 nan 8.240 nan 0.000 0.502 212 A N 3.684 126.478 122.820 -0.043 0.000 2.409 212 A HA 0.529 4.849 4.320 -0.000 0.000 0.267 212 A C 0.021 177.589 177.584 -0.027 0.000 1.127 212 A CA -0.444 51.577 52.037 -0.028 0.000 0.795 212 A CB 0.070 19.057 19.000 -0.023 0.000 1.061 212 A HN 0.690 nan 8.150 nan 0.000 0.502 213 V N 4.663 124.565 119.914 -0.019 0.000 2.459 213 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 213 V C 0.971 177.057 176.094 -0.012 0.000 1.029 213 V CA -0.294 61.996 62.300 -0.017 0.000 0.874 213 V CB 1.482 33.297 31.823 -0.014 0.000 0.985 213 V HN 0.958 nan 8.190 nan 0.000 0.438 214 L N 2.644 123.860 121.223 -0.012 0.000 2.200 214 L HA 0.313 4.653 4.340 -0.000 0.000 0.200 214 L C 0.948 177.814 176.870 -0.007 0.000 1.072 214 L CA 0.887 55.722 54.840 -0.009 0.000 0.787 214 L CB 0.204 42.258 42.059 -0.009 0.000 0.957 214 L HN 0.601 nan 8.230 nan 0.000 0.459 215 K N -0.115 120.281 120.400 -0.007 0.000 2.532 215 K HA 0.384 4.704 4.320 -0.000 0.000 0.265 215 K C -1.395 175.201 176.600 -0.005 0.000 0.948 215 K CA -0.578 55.706 56.287 -0.005 0.000 0.842 215 K CB 2.588 35.085 32.500 -0.005 0.000 1.392 215 K HN -0.141 nan 8.250 nan 0.000 0.436 216 E N 1.264 121.462 120.200 -0.004 0.000 2.340 216 E HA 0.537 4.887 4.350 -0.000 0.000 0.273 216 E C -1.884 174.715 176.600 -0.002 0.000 0.891 216 E CA -0.665 55.733 56.400 -0.003 0.000 0.757 216 E CB 1.903 31.601 29.700 -0.003 0.000 1.231 216 E HN 0.726 nan 8.360 nan 0.000 0.439 217 S N 2.816 118.515 115.700 -0.002 0.000 2.587 217 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 217 S C -1.057 173.543 174.600 -0.000 0.000 1.154 217 S CA -0.971 57.228 58.200 -0.001 0.000 0.824 217 S CB 0.640 63.839 63.200 -0.001 0.000 1.118 217 S HN 0.412 nan 8.310 nan 0.000 0.462 218 I N 2.003 122.574 120.570 0.000 0.000 2.353 218 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 218 I C -0.339 175.779 176.117 0.001 0.000 0.992 218 I CA -0.762 60.539 61.300 0.001 0.000 1.268 218 I CB 1.533 39.534 38.000 0.001 0.000 1.387 218 I HN 0.537 nan 8.210 nan 0.000 0.478 219 V N 5.641 125.556 119.914 0.001 0.000 2.465 219 V HA 0.154 4.274 4.120 -0.000 0.000 0.279 219 V C 0.334 176.429 176.094 0.001 0.000 1.045 219 V CA -0.730 61.570 62.300 0.001 0.000 0.938 219 V CB 1.429 33.252 31.823 0.001 0.000 0.986 219 V HN 0.736 nan 8.190 nan 0.000 0.467 220 N N 3.773 122.474 118.700 0.001 0.000 2.408 220 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 220 N C 0.279 175.790 175.510 0.001 0.000 1.064 220 N CA -0.002 53.049 53.050 0.001 0.000 0.952 220 N CB 0.864 39.351 38.487 0.001 0.000 1.093 220 N HN 0.613 nan 8.380 nan 0.000 0.490 221 I N 1.340 121.911 120.570 0.002 0.000 3.790 221 I HA 0.168 4.338 4.170 -0.000 0.000 0.305 221 I C 0.046 176.164 176.117 0.002 0.000 1.253 221 I CA 0.077 61.379 61.300 0.002 0.000 1.355 221 I CB 0.335 38.337 38.000 0.003 0.000 1.137 221 I HN 0.478 nan 8.210 nan 0.000 0.435 222 C N 2.581 121.883 119.300 0.002 0.000 2.576 222 C HA 0.180 4.640 4.460 -0.000 0.000 0.401 222 C C 0.577 175.568 174.990 0.002 0.000 1.314 222 C CA -1.120 57.899 59.018 0.002 0.000 1.855 222 C CB -1.008 26.733 27.740 0.002 0.000 2.537 222 C HN 0.467 nan 8.230 nan 0.000 0.578 223 D N 0.000 120.401 120.400 0.001 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 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683