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 3dy3_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 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 T N 3.314 117.859 114.554 -0.016 0.000 2.965 2 T HA 0.676 5.026 4.350 0.000 0.000 0.306 2 T C -0.413 174.287 174.700 -0.001 0.000 0.991 2 T CA -0.661 61.432 62.100 -0.010 0.000 1.001 2 T CB 0.231 69.087 68.868 -0.019 0.000 0.984 2 T HN 0.674 nan 8.240 nan 0.000 0.446 3 I N 1.142 121.717 120.570 0.009 0.000 2.608 3 I HA 0.955 5.126 4.170 0.000 0.000 0.295 3 I C -0.570 175.566 176.117 0.032 0.000 1.049 3 I CA -1.429 59.881 61.300 0.018 0.000 1.063 3 I CB 2.049 40.059 38.000 0.017 0.000 1.248 3 I HN 0.414 nan 8.210 nan 0.000 0.424 4 V N 1.219 121.159 119.914 0.042 0.000 3.130 4 V HA 1.037 5.157 4.120 0.000 0.000 0.310 4 V C -0.234 175.901 176.094 0.068 0.000 1.158 4 V CA -0.437 61.901 62.300 0.062 0.000 1.029 4 V CB 1.500 33.370 31.823 0.078 0.000 1.057 4 V HN 1.121 nan 8.190 nan 0.000 0.436 5 G N 0.460 109.310 108.800 0.084 0.000 2.687 5 G HA2 0.663 4.623 3.960 0.000 0.000 0.301 5 G HA3 0.663 4.623 3.960 0.000 0.000 0.301 5 G C -1.637 173.344 174.900 0.134 0.000 1.416 5 G CA -0.688 44.462 45.100 0.084 0.000 1.005 5 G HN 1.115 nan 8.290 nan 0.000 0.509 6 V N 2.886 122.898 119.914 0.164 0.000 2.569 6 V HA 0.425 4.545 4.120 0.000 0.000 0.301 6 V C -0.373 175.890 176.094 0.282 0.000 1.044 6 V CA -1.103 61.357 62.300 0.266 0.000 0.874 6 V CB 1.956 33.948 31.823 0.281 0.000 1.002 6 V HN 0.655 nan 8.190 nan 0.000 0.424 7 K N 4.471 125.074 120.400 0.339 0.000 2.174 7 K HA 0.619 4.939 4.320 0.000 0.000 0.275 7 K C -0.712 176.096 176.600 0.347 0.000 1.015 7 K CA -0.136 56.300 56.287 0.250 0.000 0.933 7 K CB 1.767 34.429 32.500 0.269 0.000 1.025 7 K HN 0.613 nan 8.250 nan 0.000 0.463 8 F N -0.662 119.368 119.950 0.134 0.000 2.654 8 F HA 0.303 4.830 4.527 0.000 0.000 0.334 8 F C 0.359 176.186 175.800 0.045 0.000 1.078 8 F CA -1.651 56.389 58.000 0.068 0.000 0.986 8 F CB -0.025 38.987 39.000 0.020 0.000 1.362 8 F HN 0.449 nan 8.300 nan 0.000 0.498 9 N N -0.211 118.656 118.700 0.279 0.000 2.775 9 N HA -0.000 4.740 4.740 0.000 0.000 0.321 9 N C -2.501 173.020 175.510 0.018 0.000 1.172 9 N CA -0.878 52.246 53.050 0.124 0.000 1.171 9 N CB -1.339 37.225 38.487 0.129 0.000 1.415 9 N HN 0.406 nan 8.380 nan 0.000 0.533 10 P HA 0.025 nan 4.420 nan 0.000 0.218 10 P C 0.503 177.855 177.300 0.087 0.000 1.473 10 P CA 0.396 63.542 63.100 0.077 0.000 0.957 10 P CB -0.310 31.431 31.700 0.068 0.000 1.772 11 G N -1.049 107.022 108.800 -1.215 0.000 3.217 11 G HA2 0.646 4.606 3.960 0.000 0.000 0.213 11 G HA3 0.646 4.606 3.960 0.000 0.000 0.213 11 G C -1.304 172.956 174.900 -1.066 0.000 1.294 11 G CA -0.468 43.968 45.100 -1.106 0.000 0.987 11 G HN 0.186 nan 8.290 nan 0.000 0.584 12 V N -1.363 118.259 119.914 -0.487 0.000 3.048 12 V HA 0.722 4.842 4.120 0.000 0.000 0.303 12 V C -1.435 174.733 176.094 0.124 0.000 1.214 12 V CA -0.617 61.613 62.300 -0.116 0.000 0.984 12 V CB 1.880 33.639 31.823 -0.107 0.000 1.054 12 V HN 1.209 nan 8.190 nan 0.000 0.430 13 V N 7.186 127.207 119.914 0.178 0.000 2.789 13 V HA 0.803 4.923 4.120 0.000 0.000 0.311 13 V C -0.907 175.228 176.094 0.069 0.000 1.073 13 V CA -0.377 61.993 62.300 0.117 0.000 0.921 13 V CB 1.881 33.772 31.823 0.113 0.000 1.009 13 V HN 1.070 nan 8.190 nan 0.000 0.426 14 I N 3.953 124.540 120.570 0.028 0.000 2.608 14 I HA 1.037 5.207 4.170 0.000 0.000 0.295 14 I C -0.407 175.718 176.117 0.014 0.000 1.049 14 I CA -0.715 60.609 61.300 0.039 0.000 1.063 14 I CB 1.917 39.956 38.000 0.066 0.000 1.248 14 I HN 0.883 nan 8.210 nan 0.000 0.424 15 A N 3.807 126.640 122.820 0.022 0.000 2.527 15 A HA 1.043 5.363 4.320 0.000 0.000 0.293 15 A C -0.981 176.616 177.584 0.022 0.000 1.117 15 A CA -0.291 51.752 52.037 0.010 0.000 0.723 15 A CB 1.854 20.849 19.000 -0.007 0.000 1.313 15 A HN 1.536 nan 8.150 nan 0.000 0.411 16 A N 0.462 123.293 122.820 0.019 0.000 2.610 16 A HA 0.715 5.035 4.320 0.000 0.000 0.291 16 A C -1.111 176.473 177.584 -0.001 0.000 1.086 16 A CA -0.130 51.913 52.037 0.010 0.000 0.677 16 A CB 0.867 19.873 19.000 0.011 0.000 1.278 16 A HN 1.114 nan 8.150 nan 0.000 0.414 17 D N -0.673 119.715 120.400 -0.019 0.000 2.478 17 D HA 0.388 5.028 4.640 0.000 0.000 0.269 17 D C 0.712 177.000 176.300 -0.020 0.000 1.232 17 D CA 0.586 54.560 54.000 -0.042 0.000 1.059 17 D CB 0.778 41.535 40.800 -0.071 0.000 1.104 17 D HN 0.689 nan 8.370 nan 0.000 0.566 18 T N -4.093 110.443 114.554 -0.030 0.000 3.145 18 T HA 0.157 4.507 4.350 0.000 0.000 0.281 18 T C 0.751 175.448 174.700 -0.006 0.000 1.003 18 T CA -0.639 61.457 62.100 -0.006 0.000 0.901 18 T CB 0.091 68.958 68.868 -0.002 0.000 1.112 18 T HN 0.432 nan 8.240 nan 0.000 0.535 19 R N 1.529 122.017 120.500 -0.020 0.000 2.308 19 R HA 0.540 4.880 4.340 0.000 0.000 0.305 19 R C -0.794 175.507 176.300 0.001 0.000 1.053 19 R CA -0.169 55.922 56.100 -0.013 0.000 0.957 19 R CB 0.704 30.987 30.300 -0.028 0.000 1.022 19 R HN 0.193 nan 8.270 nan 0.000 0.461 20 S N 2.605 118.311 115.700 0.009 0.000 2.519 20 S HA 0.424 4.894 4.470 0.000 0.000 0.309 20 S C -0.917 173.691 174.600 0.013 0.000 1.100 20 S CA -0.508 57.703 58.200 0.017 0.000 1.059 20 S CB 1.347 64.562 63.200 0.026 0.000 1.008 20 S HN 0.728 nan 8.310 nan 0.000 0.478 21 T N 2.243 116.805 114.554 0.013 0.000 2.900 21 T HA 0.573 4.923 4.350 0.000 0.000 0.295 21 T C -1.282 173.425 174.700 0.012 0.000 1.044 21 T CA -0.857 61.249 62.100 0.011 0.000 0.995 21 T CB 1.555 70.428 68.868 0.007 0.000 1.072 21 T HN 0.616 nan 8.240 nan 0.000 0.473 22 Q N 2.279 122.086 119.800 0.011 0.000 2.456 22 Q HA 0.524 4.864 4.340 0.000 0.000 0.252 22 Q C 0.963 176.968 176.000 0.009 0.000 1.042 22 Q CA -0.659 55.151 55.803 0.010 0.000 0.766 22 Q CB 1.195 29.939 28.738 0.010 0.000 1.196 22 Q HN 1.318 nan 8.270 nan 0.000 0.504 23 G N 4.103 112.909 108.800 0.009 0.000 2.565 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.295 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.295 23 G C -1.669 173.236 174.900 0.008 0.000 1.165 23 G CA 0.122 45.227 45.100 0.008 0.000 0.977 23 G HN 0.595 nan 8.290 nan 0.000 0.546 24 P HA 0.387 nan 4.420 nan 0.000 0.274 24 P C 0.124 177.430 177.300 0.009 0.000 1.352 24 P CA 0.022 63.128 63.100 0.009 0.000 0.947 24 P CB 0.398 32.104 31.700 0.009 0.000 1.437 25 I N 0.909 121.484 120.570 0.008 0.000 2.353 25 I HA 0.163 4.333 4.170 0.000 0.000 0.293 25 I C 0.452 176.574 176.117 0.009 0.000 0.992 25 I CA -1.127 60.178 61.300 0.008 0.000 1.268 25 I CB 2.005 40.009 38.000 0.008 0.000 1.387 25 I HN -0.318 nan 8.210 nan 0.000 0.478 26 V N 6.694 126.613 119.914 0.009 0.000 2.372 26 V HA 0.206 4.326 4.120 0.000 0.000 0.261 26 V C 1.243 177.343 176.094 0.010 0.000 1.055 26 V CA -0.050 62.255 62.300 0.008 0.000 0.930 26 V CB 0.525 32.353 31.823 0.008 0.000 1.031 26 V HN 1.004 nan 8.190 nan 0.000 0.479 27 A N 3.880 126.707 122.820 0.011 0.000 1.843 27 A HA 0.008 4.328 4.320 0.000 0.000 0.213 27 A C 1.084 178.678 177.584 0.015 0.000 1.202 27 A CA 0.905 52.950 52.037 0.013 0.000 0.607 27 A CB -0.035 18.973 19.000 0.014 0.000 0.847 27 A HN 0.681 nan 8.150 nan 0.000 0.445 28 D N -0.929 119.481 120.400 0.017 0.000 2.381 28 D HA 0.367 5.007 4.640 0.000 0.000 0.235 28 D C 0.260 176.569 176.300 0.016 0.000 1.068 28 D CA -0.328 53.684 54.000 0.020 0.000 0.832 28 D CB 1.244 42.060 40.800 0.027 0.000 1.101 28 D HN 0.160 nan 8.370 nan 0.000 0.515 29 K N 2.076 122.485 120.400 0.014 0.000 2.432 29 K HA 0.039 4.359 4.320 0.000 0.000 0.196 29 K C 0.599 177.203 176.600 0.007 0.000 1.038 29 K CA 0.267 56.559 56.287 0.008 0.000 0.986 29 K CB 0.252 32.758 32.500 0.009 0.000 0.782 29 K HN 0.341 nan 8.250 nan 0.000 0.485 30 N N 0.909 119.618 118.700 0.016 0.000 2.639 30 N HA 0.046 4.786 4.740 0.000 0.000 0.265 30 N C -0.777 174.755 175.510 0.036 0.000 1.689 30 N CA -0.448 52.613 53.050 0.019 0.000 0.813 30 N CB 0.388 38.886 38.487 0.018 0.000 1.353 30 N HN 0.133 nan 8.380 nan 0.000 0.510 31 C N 0.107 119.431 119.300 0.041 0.000 2.403 31 C HA 0.888 5.348 4.460 0.000 0.000 0.361 31 C C 0.974 176.011 174.990 0.078 0.000 1.274 31 C CA -0.505 58.550 59.018 0.062 0.000 2.433 31 C CB 0.386 28.163 27.740 0.061 0.000 2.323 31 C HN 0.482 nan 8.230 nan 0.000 0.614 32 A N 1.573 124.461 122.820 0.112 0.000 2.249 32 A HA 0.518 4.839 4.320 0.000 0.000 0.314 32 A C 0.673 178.317 177.584 0.102 0.000 1.290 32 A CA -0.610 51.514 52.037 0.144 0.000 0.893 32 A CB 0.177 19.310 19.000 0.222 0.000 1.165 32 A HN 0.962 nan 8.150 nan 0.000 0.530 33 K N 1.628 122.045 120.400 0.029 0.000 2.404 33 K HA 0.132 4.452 4.320 0.000 0.000 0.194 33 K C -0.523 175.833 176.600 -0.405 0.000 1.023 33 K CA 0.061 56.282 56.287 -0.110 0.000 1.094 33 K CB 0.065 32.542 32.500 -0.038 0.000 0.841 33 K HN 0.455 nan 8.250 nan 0.000 0.523 34 L N 2.987 124.115 121.223 -0.158 0.000 2.282 34 L HA 0.124 4.464 4.340 0.000 0.000 0.287 34 L C -0.144 176.672 176.870 -0.089 0.000 1.075 34 L CA 0.016 54.822 54.840 -0.058 0.000 0.839 34 L CB -0.188 42.036 42.059 0.274 0.000 1.219 34 L HN 0.124 nan 8.230 nan 0.000 0.434 35 H N 2.764 121.862 119.070 0.048 0.000 2.544 35 H HA 0.491 5.047 4.556 0.000 0.000 0.342 35 H C -0.202 174.859 175.328 -0.444 0.000 1.185 35 H CA -0.812 55.135 56.048 -0.168 0.000 1.264 35 H CB 1.464 31.147 29.762 -0.131 0.000 1.607 35 H HN 0.379 nan 8.280 nan 0.000 0.550 36 R N 1.295 121.419 120.500 -0.625 0.000 2.393 36 R HA 0.324 4.664 4.340 0.000 0.000 0.310 36 R C 0.411 176.407 176.300 -0.506 0.000 0.968 36 R CA -0.371 55.090 56.100 -1.065 0.000 0.867 36 R CB 0.631 30.108 30.300 -1.371 0.000 1.124 36 R HN 0.629 nan 8.270 nan 0.000 0.450 37 I N 1.331 121.664 120.570 -0.394 0.000 3.081 37 I HA 0.031 4.201 4.170 0.000 0.000 0.274 37 I C 0.285 176.294 176.117 -0.181 0.000 1.178 37 I CA 0.356 61.533 61.300 -0.205 0.000 1.460 37 I CB 0.511 38.446 38.000 -0.107 0.000 1.137 37 I HN 0.675 nan 8.210 nan 0.000 0.443 38 S N -1.413 114.162 115.700 -0.210 0.000 2.611 38 S HA 0.364 4.834 4.470 0.000 0.000 0.268 38 S C -2.445 172.090 174.600 -0.107 0.000 1.156 38 S CA -1.013 57.117 58.200 -0.116 0.000 0.817 38 S CB 1.330 64.513 63.200 -0.029 0.000 1.122 38 S HN -0.299 nan 8.310 nan 0.000 0.466 39 P HA -0.104 nan 4.420 nan 0.000 0.217 39 P C 0.351 177.821 177.300 0.284 0.000 1.158 39 P CA 1.676 64.843 63.100 0.112 0.000 0.887 39 P CB -0.021 31.741 31.700 0.103 0.000 0.792 40 K N -1.346 119.184 120.400 0.216 0.000 2.593 40 K HA 0.300 4.620 4.320 0.000 0.000 0.208 40 K C -0.033 176.743 176.600 0.293 0.000 1.051 40 K CA -0.058 56.399 56.287 0.283 0.000 1.111 40 K CB 0.409 33.015 32.500 0.175 0.000 0.849 40 K HN 0.178 nan 8.250 nan 0.000 0.479 41 I N 1.059 121.785 120.570 0.260 0.000 2.493 41 I HA 0.278 4.448 4.170 0.000 0.000 0.279 41 I C -1.107 175.093 176.117 0.139 0.000 1.045 41 I CA -0.807 60.615 61.300 0.203 0.000 1.106 41 I CB 0.769 38.825 38.000 0.092 0.000 1.216 41 I HN -0.011 nan 8.210 nan 0.000 0.459 42 W N 5.300 126.614 121.300 0.023 0.000 2.497 42 W HA 0.674 5.334 4.660 0.000 0.000 0.359 42 W C 0.005 176.534 176.519 0.016 0.000 1.131 42 W CA -0.528 56.821 57.345 0.006 0.000 1.280 42 W CB 1.265 30.719 29.460 -0.010 0.000 1.319 42 W HN 0.334 nan 8.180 nan 0.000 0.626 43 C N 1.588 121.002 119.300 0.190 0.000 2.898 43 C HA 0.932 5.392 4.460 0.000 0.000 0.304 43 C C -0.787 174.229 174.990 0.042 0.000 1.237 43 C CA -0.465 58.624 59.018 0.118 0.000 1.529 43 C CB 0.345 28.147 27.740 0.104 0.000 2.021 43 C HN 0.763 nan 8.230 nan 0.000 0.474 44 A N 2.684 125.521 122.820 0.028 0.000 2.422 44 A HA 0.934 5.254 4.320 0.000 0.000 0.302 44 A C -0.409 177.187 177.584 0.019 0.000 1.041 44 A CA 0.180 52.188 52.037 -0.048 0.000 0.708 44 A CB 1.394 20.393 19.000 -0.000 0.000 1.257 44 A HN 1.691 nan 8.150 nan 0.000 0.414 45 G N -0.424 108.394 108.800 0.030 0.000 2.642 45 G HA2 0.903 4.863 3.960 0.000 0.000 0.293 45 G HA3 0.903 4.863 3.960 0.000 0.000 0.293 45 G C -0.641 174.315 174.900 0.093 0.000 1.341 45 G CA 0.015 45.175 45.100 0.100 0.000 0.916 45 G HN 1.813 nan 8.290 nan 0.000 0.474 46 A N -1.284 121.605 122.820 0.114 0.000 2.569 46 A HA 1.096 5.416 4.320 0.000 0.000 0.290 46 A C 0.427 178.109 177.584 0.162 0.000 1.136 46 A CA 0.342 52.432 52.037 0.088 0.000 0.710 46 A CB 1.313 20.325 19.000 0.021 0.000 1.303 46 A HN 2.736 nan 8.150 nan 0.000 0.413 47 G N -0.916 107.951 108.800 0.111 0.000 2.548 47 G HA2 0.168 4.128 3.960 0.000 0.000 0.208 47 G HA3 0.168 4.128 3.960 0.000 0.000 0.208 47 G C -0.055 174.919 174.900 0.124 0.000 1.308 47 G CA -0.205 45.006 45.100 0.184 0.000 0.924 47 G HN 1.655 nan 8.290 nan 0.000 0.540 48 T N 1.829 116.454 114.554 0.119 0.000 2.708 48 T HA 0.396 4.746 4.350 0.000 0.000 0.271 48 T C 1.867 176.597 174.700 0.050 0.000 0.985 48 T CA 1.225 63.364 62.100 0.064 0.000 1.229 48 T CB 0.734 69.628 68.868 0.043 0.000 0.934 48 T HN 1.754 nan 8.240 nan 0.000 0.522 49 A N 4.516 127.363 122.820 0.045 0.000 1.873 49 A HA -0.071 4.249 4.320 0.000 0.000 0.218 49 A C 2.620 180.210 177.584 0.010 0.000 1.193 49 A CA 1.868 53.930 52.037 0.042 0.000 0.629 49 A CB -1.159 17.866 19.000 0.040 0.000 0.826 49 A HN 0.933 nan 8.150 nan 0.000 0.447 50 A N -0.403 122.414 122.820 -0.004 0.000 1.948 50 A HA -0.243 4.077 4.320 0.000 0.000 0.220 50 A C 1.792 179.349 177.584 -0.045 0.000 1.177 50 A CA 2.165 54.185 52.037 -0.028 0.000 0.636 50 A CB -0.640 18.346 19.000 -0.024 0.000 0.815 50 A HN 0.509 nan 8.150 nan 0.000 0.449 51 D N -0.664 119.716 120.400 -0.032 0.000 2.097 51 D HA -0.104 4.536 4.640 0.000 0.000 0.197 51 D C 2.421 178.691 176.300 -0.050 0.000 0.984 51 D CA 2.193 56.165 54.000 -0.047 0.000 0.826 51 D CB -0.667 40.109 40.800 -0.039 0.000 0.973 51 D HN 0.618 nan 8.370 nan 0.000 0.460 52 T N -1.124 113.420 114.554 -0.016 0.000 2.867 52 T HA -0.148 4.203 4.350 0.000 0.000 0.268 52 T C 1.816 176.460 174.700 -0.095 0.000 1.057 52 T CA 1.288 63.387 62.100 -0.001 0.000 1.136 52 T CB -0.002 68.925 68.868 0.098 0.000 0.874 52 T HN -0.085 nan 8.240 nan 0.000 0.466 53 E N 2.185 122.295 120.200 -0.151 0.000 2.046 53 E HA 0.147 4.497 4.350 0.000 0.000 0.190 53 E C 2.383 178.849 176.600 -0.223 0.000 0.982 53 E CA 1.429 57.650 56.400 -0.298 0.000 0.800 53 E CB -0.959 28.611 29.700 -0.217 0.000 0.756 53 E HN 0.565 nan 8.360 nan 0.000 0.449 54 A N 0.274 123.006 122.820 -0.147 0.000 1.877 54 A HA -0.131 4.189 4.320 0.000 0.000 0.216 54 A C 2.560 180.057 177.584 -0.144 0.000 1.186 54 A CA 1.679 53.638 52.037 -0.129 0.000 0.620 54 A CB -0.989 17.951 19.000 -0.100 0.000 0.822 54 A HN 0.237 nan 8.150 nan 0.000 0.443 55 V N -0.592 119.243 119.914 -0.133 0.000 2.515 55 V HA -0.167 3.953 4.120 0.000 0.000 0.250 55 V C 2.643 178.644 176.094 -0.156 0.000 1.058 55 V CA 2.601 64.809 62.300 -0.153 0.000 1.064 55 V CB -0.642 31.129 31.823 -0.087 0.000 0.675 55 V HN 0.623 nan 8.190 nan 0.000 0.461 56 T N -0.442 114.028 114.554 -0.141 0.000 2.788 56 T HA -0.209 4.141 4.350 0.000 0.000 0.268 56 T C 1.766 176.374 174.700 -0.153 0.000 1.044 56 T CA 1.785 63.807 62.100 -0.131 0.000 1.139 56 T CB -0.107 68.667 68.868 -0.156 0.000 0.867 56 T HN 0.619 nan 8.240 nan 0.000 0.454 57 Q N -0.196 119.503 119.800 -0.169 0.000 2.212 57 Q HA 0.111 4.452 4.340 0.000 0.000 0.199 57 Q C 2.249 178.166 176.000 -0.139 0.000 0.950 57 Q CA 0.527 56.239 55.803 -0.150 0.000 0.863 57 Q CB -0.193 28.458 28.738 -0.144 0.000 0.944 57 Q HN 0.322 nan 8.270 nan 0.000 0.465 58 L N 0.842 121.968 121.223 -0.161 0.000 1.994 58 L HA -0.178 4.162 4.340 0.000 0.000 0.208 58 L C 1.916 178.685 176.870 -0.168 0.000 1.071 58 L CA 1.679 56.414 54.840 -0.175 0.000 0.745 58 L CB -0.414 41.488 42.059 -0.262 0.000 0.892 58 L HN 0.097 nan 8.230 nan 0.000 0.431 59 I N 0.314 120.773 120.570 -0.184 0.000 2.315 59 I HA -0.127 4.043 4.170 0.000 0.000 0.248 59 I C 2.533 178.583 176.117 -0.113 0.000 1.117 59 I CA 1.386 62.596 61.300 -0.149 0.000 1.404 59 I CB -1.552 36.365 38.000 -0.139 0.000 1.071 59 I HN 0.349 nan 8.210 nan 0.000 0.419 60 G N -1.038 107.693 108.800 -0.115 0.000 2.440 60 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 60 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 60 G C 1.855 176.705 174.900 -0.083 0.000 1.154 60 G CA 1.162 46.199 45.100 -0.105 0.000 0.767 60 G HN 0.434 nan 8.290 nan 0.000 0.552 61 S N 0.587 116.237 115.700 -0.083 0.000 2.355 61 S HA -0.124 4.346 4.470 0.000 0.000 0.222 61 S C 2.325 176.901 174.600 -0.041 0.000 1.031 61 S CA 1.544 59.708 58.200 -0.060 0.000 0.993 61 S CB -0.373 62.789 63.200 -0.064 0.000 0.859 61 S HN 0.384 nan 8.310 nan 0.000 0.453 62 N N 1.393 120.061 118.700 -0.054 0.000 2.188 62 N HA -0.002 4.739 4.740 0.000 0.000 0.184 62 N C 1.729 177.236 175.510 -0.005 0.000 1.018 62 N CA 0.967 53.995 53.050 -0.037 0.000 0.858 62 N CB -0.413 38.033 38.487 -0.068 0.000 0.989 62 N HN 0.370 nan 8.380 nan 0.000 0.426 63 I N 1.717 122.272 120.570 -0.026 0.000 2.226 63 I HA -0.202 3.968 4.170 0.000 0.000 0.245 63 I C 2.386 178.537 176.117 0.057 0.000 1.100 63 I CA 1.012 62.315 61.300 0.004 0.000 1.374 63 I CB -0.781 37.202 38.000 -0.028 0.000 1.057 63 I HN 0.284 nan 8.210 nan 0.000 0.413 64 E N 1.093 121.306 120.200 0.022 0.000 2.031 64 E HA -0.215 4.135 4.350 0.000 0.000 0.193 64 E C 2.445 179.077 176.600 0.053 0.000 0.994 64 E CA 1.186 57.602 56.400 0.027 0.000 0.800 64 E CB -0.093 29.607 29.700 -0.001 0.000 0.752 64 E HN 0.400 nan 8.360 nan 0.000 0.447 65 L N 0.551 121.805 121.223 0.052 0.000 2.079 65 L HA -0.228 4.112 4.340 0.000 0.000 0.210 65 L C 2.907 179.846 176.870 0.115 0.000 1.081 65 L CA 1.515 56.397 54.840 0.070 0.000 0.752 65 L CB -0.798 41.291 42.059 0.050 0.000 0.896 65 L HN 0.418 nan 8.230 nan 0.000 0.433 66 H N -0.717 118.362 119.070 0.015 0.000 2.353 66 H HA -0.175 4.381 4.556 0.000 0.000 0.300 66 H C 2.489 177.861 175.328 0.074 0.000 1.090 66 H CA 1.778 57.838 56.048 0.019 0.000 1.327 66 H CB 0.327 30.075 29.762 -0.024 0.000 1.383 66 H HN 0.249 nan 8.280 nan 0.000 0.508 67 S N -0.022 115.744 115.700 0.111 0.000 2.359 67 S HA -0.119 4.351 4.470 0.000 0.000 0.224 67 S C 2.244 176.856 174.600 0.019 0.000 1.035 67 S CA 1.070 59.303 58.200 0.056 0.000 1.018 67 S CB -0.248 62.995 63.200 0.071 0.000 0.876 67 S HN 0.258 nan 8.310 nan 0.000 0.448 68 L N 0.532 121.778 121.223 0.039 0.000 2.046 68 L HA 0.016 4.356 4.340 0.000 0.000 0.208 68 L C 2.173 179.055 176.870 0.021 0.000 1.077 68 L CA 1.799 56.655 54.840 0.026 0.000 0.747 68 L CB -1.665 40.415 42.059 0.035 0.000 0.896 68 L HN 0.501 nan 8.230 nan 0.000 0.432 69 Y N 0.653 120.898 120.300 -0.091 0.000 2.181 69 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 69 Y C 2.573 178.387 175.900 -0.144 0.000 1.146 69 Y CA 2.042 60.075 58.100 -0.111 0.000 1.164 69 Y CB -0.191 38.195 38.460 -0.122 0.000 0.982 69 Y HN 0.357 nan 8.280 nan 0.000 0.515 70 T N -3.828 110.743 114.554 0.029 0.000 3.107 70 T HA 0.119 4.469 4.350 0.000 0.000 0.249 70 T C 0.816 175.487 174.700 -0.048 0.000 1.096 70 T CA 0.484 62.563 62.100 -0.036 0.000 1.012 70 T CB -0.502 68.266 68.868 -0.166 0.000 0.977 70 T HN 0.237 nan 8.240 nan 0.000 0.527 71 S N 0.956 116.630 115.700 -0.044 0.000 3.614 71 S HA -0.160 4.310 4.470 0.000 0.000 0.360 71 S C 0.057 174.651 174.600 -0.009 0.000 1.023 71 S CA 0.473 58.656 58.200 -0.029 0.000 1.114 71 S CB -1.424 61.752 63.200 -0.041 0.000 0.907 71 S HN 0.782 nan 8.310 nan 0.000 0.470 72 R N 0.232 120.732 120.500 0.000 0.000 2.771 72 R HA 0.388 4.728 4.340 0.000 0.000 0.274 72 R C -0.598 175.729 176.300 0.045 0.000 0.987 72 R CA -1.042 55.072 56.100 0.024 0.000 0.908 72 R CB 0.921 31.239 30.300 0.031 0.000 1.213 72 R HN 0.097 nan 8.270 nan 0.000 0.468 73 E N 2.368 122.599 120.200 0.052 0.000 2.413 73 E HA 0.086 4.436 4.350 0.000 0.000 0.263 73 E C -2.153 174.495 176.600 0.081 0.000 1.015 73 E CA -1.498 54.940 56.400 0.062 0.000 0.916 73 E CB 0.296 30.034 29.700 0.063 0.000 0.947 73 E HN 0.228 nan 8.360 nan 0.000 0.440 74 P HA 0.063 nan 4.420 nan 0.000 0.268 74 P C -0.366 176.980 177.300 0.077 0.000 1.205 74 P CA 0.387 63.540 63.100 0.088 0.000 0.771 74 P CB 0.580 32.317 31.700 0.063 0.000 0.858 75 R N 1.677 122.212 120.500 0.058 0.000 2.532 75 R HA 0.289 4.629 4.340 0.000 0.000 0.295 75 R C 1.062 177.364 176.300 0.003 0.000 0.968 75 R CA -0.881 55.239 56.100 0.034 0.000 0.916 75 R CB 1.192 31.498 30.300 0.010 0.000 1.124 75 R HN 0.168 nan 8.270 nan 0.000 0.463 76 V N 2.258 122.177 119.914 0.008 0.000 2.343 76 V HA -0.234 3.886 4.120 0.000 0.000 0.247 76 V C 2.305 178.403 176.094 0.007 0.000 1.051 76 V CA 2.155 64.489 62.300 0.057 0.000 1.036 76 V CB -0.488 31.431 31.823 0.159 0.000 0.654 76 V HN 0.777 nan 8.190 nan 0.000 0.451 77 V N -2.220 117.629 119.914 -0.109 0.000 2.568 77 V HA -0.211 3.909 4.120 0.000 0.000 0.253 77 V C 2.225 178.215 176.094 -0.173 0.000 1.072 77 V CA 2.250 64.434 62.300 -0.193 0.000 1.084 77 V CB -1.077 30.630 31.823 -0.194 0.000 0.676 77 V HN 0.470 nan 8.190 nan 0.000 0.469 78 S N 1.016 116.638 115.700 -0.130 0.000 2.357 78 S HA 0.049 4.519 4.470 0.000 0.000 0.221 78 S C 2.314 176.829 174.600 -0.142 0.000 1.031 78 S CA 1.460 59.566 58.200 -0.158 0.000 0.982 78 S CB -0.577 62.513 63.200 -0.184 0.000 0.853 78 S HN 0.877 nan 8.310 nan 0.000 0.458 79 A N 1.199 123.962 122.820 -0.095 0.000 1.940 79 A HA -0.072 4.248 4.320 0.000 0.000 0.219 79 A C 2.116 179.653 177.584 -0.079 0.000 1.176 79 A CA 1.323 53.317 52.037 -0.072 0.000 0.631 79 A CB -0.679 18.308 19.000 -0.022 0.000 0.814 79 A HN 0.413 nan 8.150 nan 0.000 0.446 80 L N -0.879 120.281 121.223 -0.106 0.000 2.027 80 L HA -0.157 4.183 4.340 0.000 0.000 0.206 80 L C 2.550 179.324 176.870 -0.160 0.000 1.074 80 L CA 2.494 57.236 54.840 -0.163 0.000 0.745 80 L CB -0.502 41.329 42.059 -0.380 0.000 0.898 80 L HN 0.469 nan 8.230 nan 0.000 0.433 81 Q N -1.073 118.625 119.800 -0.170 0.000 2.079 81 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 81 Q C 2.140 178.084 176.000 -0.094 0.000 0.974 81 Q CA 2.043 57.761 55.803 -0.142 0.000 0.840 81 Q CB -0.150 28.499 28.738 -0.148 0.000 0.898 81 Q HN 0.516 nan 8.270 nan 0.000 0.430 82 M N -0.720 118.821 119.600 -0.098 0.000 2.117 82 M HA -0.150 4.330 4.480 0.000 0.000 0.262 82 M C 1.958 178.244 176.300 -0.024 0.000 1.065 82 M CA 1.211 56.468 55.300 -0.071 0.000 1.114 82 M CB -0.271 32.263 32.600 -0.109 0.000 1.361 82 M HN 0.213 nan 8.290 nan 0.000 0.408 83 L N 0.596 121.798 121.223 -0.036 0.000 1.994 83 L HA -0.236 4.104 4.340 0.000 0.000 0.208 83 L C 2.656 179.564 176.870 0.062 0.000 1.071 83 L CA 1.704 56.545 54.840 0.002 0.000 0.745 83 L CB -0.687 41.360 42.059 -0.019 0.000 0.892 83 L HN 0.326 nan 8.230 nan 0.000 0.431 84 K N -0.073 120.340 120.400 0.021 0.000 2.057 84 K HA -0.229 4.091 4.320 0.000 0.000 0.207 84 K C 1.894 178.554 176.600 0.100 0.000 1.049 84 K CA 1.605 57.918 56.287 0.043 0.000 0.931 84 K CB -0.426 32.062 32.500 -0.020 0.000 0.714 84 K HN 0.343 nan 8.250 nan 0.000 0.440 85 Q N -0.386 119.458 119.800 0.073 0.000 2.224 85 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 85 Q C 1.980 178.097 176.000 0.195 0.000 0.970 85 Q CA 1.630 57.501 55.803 0.112 0.000 0.865 85 Q CB -0.258 28.509 28.738 0.048 0.000 0.922 85 Q HN 0.603 nan 8.270 nan 0.000 0.445 86 H N 0.902 120.027 119.070 0.093 0.000 2.307 86 H HA 0.004 4.560 4.556 0.000 0.000 0.303 86 H C 1.861 177.305 175.328 0.194 0.000 1.073 86 H CA 1.264 57.392 56.048 0.134 0.000 1.338 86 H CB -0.066 29.725 29.762 0.048 0.000 1.389 86 H HN 0.071 nan 8.280 nan 0.000 0.503 87 L N -0.816 120.486 121.223 0.131 0.000 2.046 87 L HA -0.153 4.187 4.340 0.000 0.000 0.208 87 L C 2.215 179.118 176.870 0.056 0.000 1.077 87 L CA 1.294 56.155 54.840 0.034 0.000 0.747 87 L CB -0.535 41.537 42.059 0.022 0.000 0.896 87 L HN 0.280 nan 8.230 nan 0.000 0.432 88 F N 1.136 121.082 119.950 -0.007 0.000 2.171 88 F HA -0.226 4.301 4.527 0.000 0.000 0.300 88 F C 2.609 178.387 175.800 -0.038 0.000 1.090 88 F CA 1.637 59.629 58.000 -0.014 0.000 1.293 88 F CB -0.163 38.829 39.000 -0.012 0.000 1.013 88 F HN -0.104 nan 8.300 nan 0.000 0.486 89 K N -0.858 119.549 120.400 0.012 0.000 2.211 89 K HA -0.221 4.099 4.320 0.000 0.000 0.204 89 K C 0.875 177.253 176.600 -0.370 0.000 1.047 89 K CA 1.507 57.699 56.287 -0.158 0.000 0.935 89 K CB -0.395 32.045 32.500 -0.100 0.000 0.728 89 K HN 0.390 nan 8.250 nan 0.000 0.452 90 Y N 2.000 122.139 120.300 -0.269 0.000 2.645 90 Y HA 0.105 4.655 4.550 0.000 0.000 0.307 90 Y C 0.091 175.797 175.900 -0.323 0.000 1.151 90 Y CA -0.714 57.247 58.100 -0.232 0.000 1.291 90 Y CB 0.085 38.407 38.460 -0.230 0.000 1.135 90 Y HN 0.068 nan 8.280 nan 0.000 0.523 94 H N 0.475 119.457 119.070 -0.146 0.000 2.545 94 H HA 0.196 4.752 4.556 0.000 0.000 0.282 94 H C 0.803 176.076 175.328 -0.092 0.000 1.020 94 H CA 0.384 56.389 56.048 -0.073 0.000 1.243 94 H CB 0.453 30.217 29.762 0.004 0.000 1.377 94 H HN 0.296 nan 8.280 nan 0.000 0.581 95 I N 1.365 121.900 120.570 -0.058 0.000 2.310 95 I HA 0.125 4.296 4.170 0.000 0.000 0.287 95 I C 0.944 176.974 176.117 -0.144 0.000 1.073 95 I CA -0.506 60.721 61.300 -0.121 0.000 1.216 95 I CB 1.401 39.270 38.000 -0.217 0.000 1.415 95 I HN 0.032 nan 8.210 nan 0.000 0.480 96 G N 5.809 114.563 108.800 -0.076 0.000 3.100 96 G HA2 0.259 4.219 3.960 0.000 0.000 0.246 96 G HA3 0.259 4.219 3.960 0.000 0.000 0.246 96 G C 0.472 175.334 174.900 -0.062 0.000 0.898 96 G CA -0.190 44.886 45.100 -0.041 0.000 1.934 96 G HN 0.660 nan 8.290 nan 0.000 0.600 97 A N 0.863 123.544 122.820 -0.233 0.000 2.276 97 A HA 0.750 5.070 4.320 0.000 0.000 0.316 97 A C -1.212 176.137 177.584 -0.392 0.000 1.229 97 A CA -0.608 51.327 52.037 -0.171 0.000 0.851 97 A CB 0.785 19.719 19.000 -0.110 0.000 1.165 97 A HN 0.404 nan 8.150 nan 0.000 0.513 98 Y N 2.044 122.328 120.300 -0.027 0.000 2.338 98 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 98 Y C -0.244 175.619 175.900 -0.061 0.000 0.968 98 Y CA -0.446 57.605 58.100 -0.082 0.000 1.123 98 Y CB 1.874 40.272 38.460 -0.103 0.000 1.165 98 Y HN 0.577 nan 8.280 nan 0.000 0.452 99 L N 4.114 125.361 121.223 0.040 0.000 2.376 99 L HA 0.661 5.001 4.340 0.000 0.000 0.258 99 L C -1.038 175.857 176.870 0.042 0.000 1.013 99 L CA -0.997 53.873 54.840 0.051 0.000 0.822 99 L CB 2.937 45.029 42.059 0.057 0.000 1.388 99 L HN 0.497 nan 8.230 nan 0.000 0.413 100 I N 2.153 122.758 120.570 0.059 0.000 2.410 100 I HA 0.395 4.565 4.170 0.000 0.000 0.286 100 I C -0.881 175.291 176.117 0.092 0.000 1.009 100 I CA -0.697 60.644 61.300 0.069 0.000 1.111 100 I CB 2.187 40.218 38.000 0.052 0.000 1.262 100 I HN 0.233 nan 8.210 nan 0.000 0.443 101 V N 7.010 126.998 119.914 0.123 0.000 2.459 101 V HA 0.900 5.020 4.120 0.000 0.000 0.295 101 V C -0.336 175.835 176.094 0.128 0.000 1.029 101 V CA -0.018 62.367 62.300 0.142 0.000 0.874 101 V CB 1.476 33.400 31.823 0.167 0.000 0.985 101 V HN 0.806 nan 8.190 nan 0.000 0.438 102 A N 4.484 127.379 122.820 0.125 0.000 2.515 102 A HA 1.081 5.401 4.320 0.000 0.000 0.296 102 A C -0.071 177.597 177.584 0.139 0.000 1.094 102 A CA -0.103 51.985 52.037 0.084 0.000 0.718 102 A CB 2.012 21.047 19.000 0.058 0.000 1.307 102 A HN 2.109 nan 8.150 nan 0.000 0.408 103 G N -1.289 107.576 108.800 0.108 0.000 2.316 103 G HA2 0.641 4.601 3.960 0.000 0.000 0.296 103 G HA3 0.641 4.601 3.960 0.000 0.000 0.296 103 G C -1.156 173.812 174.900 0.114 0.000 1.399 103 G CA 0.251 45.439 45.100 0.146 0.000 0.833 103 G HN 2.081 nan 8.290 nan 0.000 0.565 104 V N -1.592 118.390 119.914 0.113 0.000 2.769 104 V HA 0.984 5.104 4.120 0.000 0.000 0.312 104 V C 0.031 176.202 176.094 0.128 0.000 1.061 104 V CA 0.332 62.675 62.300 0.071 0.000 0.931 104 V CB 1.765 33.595 31.823 0.012 0.000 1.010 104 V HN 1.268 nan 8.190 nan 0.000 0.433 105 D N 0.461 120.944 120.400 0.138 0.000 2.326 105 D HA 0.047 4.687 4.640 0.000 0.000 0.095 105 D C 1.373 177.742 176.300 0.115 0.000 1.442 105 D CA 1.261 55.343 54.000 0.137 0.000 1.342 105 D CB -0.572 40.326 40.800 0.163 0.000 2.455 105 D HN 1.338 nan 8.370 nan 0.000 0.200 106 T N -1.869 112.769 114.554 0.139 0.000 7.416 106 T HA 0.027 4.377 4.350 0.000 0.000 0.282 106 T C 1.261 176.034 174.700 0.121 0.000 1.069 106 T CA 2.637 64.829 62.100 0.153 0.000 2.306 106 T CB -1.781 67.207 68.868 0.200 0.000 2.707 106 T HN 1.791 nan 8.240 nan 0.000 1.230 107 G N -0.180 108.652 108.800 0.052 0.000 2.280 107 G HA2 0.381 4.341 3.960 0.000 0.000 0.277 107 G HA3 0.381 4.341 3.960 0.000 0.000 0.277 107 G C -0.494 174.181 174.900 -0.374 0.000 1.288 107 G CA 0.021 45.034 45.100 -0.145 0.000 1.075 107 G HN 1.768 nan 8.290 nan 0.000 0.480 108 S N -0.002 115.374 115.700 -0.540 0.000 2.475 108 S HA 0.836 5.306 4.470 0.000 0.000 0.298 108 S C -0.543 173.555 174.600 -0.838 0.000 1.119 108 S CA -0.556 57.322 58.200 -0.537 0.000 1.085 108 S CB 1.567 64.553 63.200 -0.356 0.000 1.028 108 S HN 0.914 nan 8.310 nan 0.000 0.489 109 H N 1.373 120.332 119.070 -0.185 0.000 2.821 109 H HA 0.693 5.249 4.556 0.000 0.000 0.373 109 H C -1.415 173.617 175.328 -0.494 0.000 1.165 109 H CA -0.873 54.941 56.048 -0.390 0.000 1.154 109 H CB 1.831 31.397 29.762 -0.327 0.000 1.765 109 H HN 0.581 nan 8.280 nan 0.000 0.549 110 L N 2.561 123.352 121.223 -0.719 0.000 2.541 110 L HA 0.444 4.784 4.340 0.000 0.000 0.266 110 L C -2.003 174.450 176.870 -0.694 0.000 0.966 110 L CA -0.325 54.203 54.840 -0.520 0.000 0.871 110 L CB 0.709 42.598 42.059 -0.283 0.000 1.232 110 L HN 0.376 nan 8.230 nan 0.000 0.408 111 F N 1.379 121.334 119.950 0.010 0.000 2.640 111 F HA 0.858 5.385 4.527 0.000 0.000 0.324 111 F C 0.119 175.928 175.800 0.015 0.000 1.077 111 F CA -0.570 57.430 58.000 -0.000 0.000 0.965 111 F CB 2.315 41.316 39.000 0.001 0.000 1.351 111 F HN 0.446 nan 8.300 nan 0.000 0.487 112 S N 0.746 116.601 115.700 0.259 0.000 2.549 112 S HA 0.897 5.367 4.470 0.000 0.000 0.280 112 S C -1.300 173.415 174.600 0.190 0.000 1.109 112 S CA -0.681 57.617 58.200 0.163 0.000 0.905 112 S CB 1.618 64.901 63.200 0.137 0.000 1.081 112 S HN 0.520 nan 8.310 nan 0.000 0.477 113 I N 2.613 123.248 120.570 0.109 0.000 2.545 113 I HA 0.464 4.634 4.170 0.000 0.000 0.292 113 I C -0.303 175.841 176.117 0.045 0.000 1.040 113 I CA -0.738 60.641 61.300 0.133 0.000 1.068 113 I CB 2.006 40.038 38.000 0.054 0.000 1.251 113 I HN 0.680 nan 8.210 nan 0.000 0.424 114 H N 3.176 122.258 119.070 0.020 0.000 2.573 114 H HA 0.345 4.901 4.556 0.000 0.000 0.351 114 H C 0.742 175.912 175.328 -0.262 0.000 1.163 114 H CA -0.635 55.392 56.048 -0.035 0.000 1.205 114 H CB 2.286 32.142 29.762 0.157 0.000 1.605 114 H HN 0.803 nan 8.280 nan 0.000 0.525 115 A N 1.576 123.994 122.820 -0.670 0.000 1.971 115 A HA -0.269 4.052 4.320 0.000 0.000 0.222 115 A C 1.622 179.023 177.584 -0.306 0.000 1.182 115 A CA 1.743 53.410 52.037 -0.617 0.000 0.649 115 A CB -0.719 17.775 19.000 -0.844 0.000 0.818 115 A HN 0.733 nan 8.150 nan 0.000 0.458 116 H N -1.941 117.091 119.070 -0.063 0.000 2.547 116 H HA 0.173 4.729 4.556 0.000 0.000 0.272 116 H C 1.777 177.172 175.328 0.113 0.000 0.989 116 H CA 1.136 57.183 56.048 -0.003 0.000 1.214 116 H CB 0.204 29.981 29.762 0.025 0.000 1.389 116 H HN 0.707 nan 8.280 nan 0.000 0.577 117 G N 0.733 109.648 108.800 0.192 0.000 2.192 117 G HA2 -0.268 3.692 3.960 0.000 0.000 0.193 117 G HA3 -0.268 3.692 3.960 0.000 0.000 0.193 117 G C 0.531 175.503 174.900 0.120 0.000 0.999 117 G CA 0.317 45.535 45.100 0.197 0.000 0.659 117 G HN 0.521 nan 8.290 nan 0.000 0.503 118 S N 0.352 116.120 115.700 0.114 0.000 2.603 118 S HA 0.744 5.214 4.470 0.000 0.000 0.268 118 S C 0.200 174.836 174.600 0.059 0.000 1.317 118 S CA 0.845 59.061 58.200 0.027 0.000 1.012 118 S CB 1.830 65.005 63.200 -0.042 0.000 0.926 118 S HN 1.632 nan 8.310 nan 0.000 0.539 119 T N -1.023 113.536 114.554 0.009 0.000 2.903 119 T HA 0.664 5.014 4.350 0.000 0.000 0.299 119 T C -1.688 173.033 174.700 0.036 0.000 1.093 119 T CA -0.912 61.216 62.100 0.048 0.000 1.002 119 T CB 1.808 70.644 68.868 -0.053 0.000 1.127 119 T HN 0.633 nan 8.240 nan 0.000 0.488 120 D N 0.285 120.751 120.400 0.110 0.000 2.601 120 D HA 0.587 5.227 4.640 0.000 0.000 0.230 120 D C -1.195 175.214 176.300 0.182 0.000 1.106 120 D CA -0.404 53.653 54.000 0.094 0.000 0.873 120 D CB 2.919 43.767 40.800 0.081 0.000 1.515 120 D HN 0.531 nan 8.370 nan 0.000 0.468 121 V N -0.025 119.967 119.914 0.129 0.000 2.823 121 V HA 0.936 5.056 4.120 0.000 0.000 0.312 121 V C -0.391 175.639 176.094 -0.107 0.000 1.072 121 V CA 0.021 62.401 62.300 0.133 0.000 0.937 121 V CB 1.565 33.535 31.823 0.245 0.000 1.013 121 V HN 0.751 nan 8.190 nan 0.000 0.430 122 G N 3.717 112.362 108.800 -0.258 0.000 2.495 122 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 122 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 122 G C -1.060 173.547 174.900 -0.488 0.000 1.397 122 G CA -0.157 44.706 45.100 -0.396 0.000 0.790 122 G HN 0.659 nan 8.290 nan 0.000 0.486 123 Y N -0.480 119.664 120.300 -0.259 0.000 2.517 123 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 123 Y C 0.526 176.410 175.900 -0.026 0.000 1.125 123 Y CA 0.721 58.766 58.100 -0.091 0.000 1.283 123 Y CB 0.348 38.803 38.460 -0.009 0.000 1.042 123 Y HN 0.535 nan 8.280 nan 0.000 0.547 124 Y N -1.876 118.292 120.300 -0.220 0.000 2.436 124 Y HA 0.699 5.249 4.550 0.000 0.000 0.327 124 Y C -1.833 173.999 175.900 -0.114 0.000 1.138 124 Y CA -2.436 55.566 58.100 -0.165 0.000 1.042 124 Y CB 0.450 38.739 38.460 -0.285 0.000 1.302 124 Y HN -0.216 nan 8.280 nan 0.000 0.439 125 L N 3.134 124.369 121.223 0.020 0.000 2.409 125 L HA 0.939 5.279 4.340 0.000 0.000 0.255 125 L C -0.682 176.220 176.870 0.054 0.000 1.027 125 L CA -1.141 53.692 54.840 -0.013 0.000 0.834 125 L CB 2.772 44.816 42.059 -0.024 0.000 1.426 125 L HN 0.881 nan 8.230 nan 0.000 0.411 126 S N 0.604 116.329 115.700 0.041 0.000 2.541 126 S HA 0.865 5.335 4.470 0.000 0.000 0.271 126 S C -1.333 173.280 174.600 0.022 0.000 1.133 126 S CA -0.753 57.473 58.200 0.043 0.000 0.876 126 S CB 1.923 65.157 63.200 0.058 0.000 1.105 126 S HN 0.553 nan 8.310 nan 0.000 0.470 127 L N 1.029 122.257 121.223 0.008 0.000 2.409 127 L HA 0.890 5.230 4.340 0.000 0.000 0.255 127 L C 0.440 177.295 176.870 -0.025 0.000 1.027 127 L CA -0.111 54.717 54.840 -0.020 0.000 0.834 127 L CB 2.083 44.126 42.059 -0.027 0.000 1.426 127 L HN 1.412 nan 8.230 nan 0.000 0.411 128 G N 0.196 108.960 108.800 -0.060 0.000 2.592 128 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 128 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 128 G C 0.401 175.270 174.900 -0.051 0.000 1.291 128 G CA -0.064 45.003 45.100 -0.055 0.000 0.891 128 G HN 0.868 nan 8.290 nan 0.000 0.544 129 S N -1.069 114.606 115.700 -0.041 0.000 2.423 129 S HA 0.118 4.588 4.470 0.000 0.000 0.231 129 S C 2.359 176.951 174.600 -0.014 0.000 1.014 129 S CA 1.906 60.088 58.200 -0.030 0.000 0.965 129 S CB -0.135 63.051 63.200 -0.023 0.000 0.785 129 S HN 2.115 nan 8.310 nan 0.000 0.495 130 G N 0.874 109.668 108.800 -0.011 0.000 2.813 130 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 130 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 130 G C 1.245 176.152 174.900 0.011 0.000 1.150 130 G CA 0.522 45.622 45.100 0.000 0.000 0.785 130 G HN 0.526 nan 8.290 nan 0.000 0.535 131 S N 0.282 115.984 115.700 0.004 0.000 2.407 131 S HA -0.256 4.214 4.470 0.000 0.000 0.244 131 S C 2.327 176.945 174.600 0.029 0.000 1.077 131 S CA 1.815 60.023 58.200 0.013 0.000 1.159 131 S CB -0.255 62.945 63.200 -0.001 0.000 1.045 131 S HN 0.203 nan 8.310 nan 0.000 0.438 132 L N 1.181 122.419 121.223 0.025 0.000 2.141 132 L HA 0.103 4.443 4.340 0.000 0.000 0.209 132 L C 2.673 179.568 176.870 0.042 0.000 1.094 132 L CA 1.641 56.501 54.840 0.033 0.000 0.763 132 L CB -1.052 41.023 42.059 0.027 0.000 0.908 132 L HN 0.433 nan 8.230 nan 0.000 0.437 133 A N -0.695 122.151 122.820 0.042 0.000 1.873 133 A HA -0.095 4.225 4.320 0.000 0.000 0.215 133 A C 2.501 180.123 177.584 0.063 0.000 1.186 133 A CA 1.586 53.656 52.037 0.054 0.000 0.616 133 A CB -0.924 18.110 19.000 0.056 0.000 0.823 133 A HN 0.359 nan 8.150 nan 0.000 0.442 134 A N -1.009 121.846 122.820 0.058 0.000 1.877 134 A HA -0.150 4.170 4.320 0.000 0.000 0.216 134 A C 2.173 179.808 177.584 0.085 0.000 1.186 134 A CA 2.330 54.410 52.037 0.071 0.000 0.620 134 A CB -0.517 18.520 19.000 0.061 0.000 0.822 134 A HN 0.528 nan 8.150 nan 0.000 0.443 135 M N 0.302 119.951 119.600 0.082 0.000 2.213 135 M HA -0.023 4.457 4.480 0.000 0.000 0.263 135 M C 2.065 178.415 176.300 0.084 0.000 1.062 135 M CA 1.408 56.769 55.300 0.102 0.000 1.105 135 M CB -0.747 31.906 32.600 0.088 0.000 1.385 135 M HN 0.395 nan 8.290 nan 0.000 0.417 136 A N -1.082 121.774 122.820 0.060 0.000 1.902 136 A HA -0.096 4.224 4.320 0.000 0.000 0.217 136 A C 2.173 179.763 177.584 0.009 0.000 1.181 136 A CA 1.973 54.032 52.037 0.035 0.000 0.623 136 A CB -1.160 17.862 19.000 0.036 0.000 0.818 136 A HN 0.362 nan 8.150 nan 0.000 0.443 137 V N 0.196 120.137 119.914 0.044 0.000 2.307 137 V HA -0.249 3.871 4.120 0.000 0.000 0.245 137 V C 2.573 178.685 176.094 0.030 0.000 1.045 137 V CA 1.917 64.253 62.300 0.060 0.000 1.024 137 V CB -0.829 31.085 31.823 0.151 0.000 0.651 137 V HN 0.571 nan 8.190 nan 0.000 0.449 138 L N -0.344 120.913 121.223 0.058 0.000 2.042 138 L HA -0.169 4.171 4.340 0.000 0.000 0.210 138 L C 2.631 179.429 176.870 -0.119 0.000 1.076 138 L CA 1.455 56.294 54.840 -0.002 0.000 0.749 138 L CB -0.700 41.406 42.059 0.079 0.000 0.893 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 E N -0.352 119.832 120.200 -0.028 0.000 2.409 139 E HA -0.097 4.253 4.350 0.000 0.000 0.198 139 E C 2.165 178.722 176.600 -0.072 0.000 1.024 139 E CA 0.727 57.122 56.400 -0.007 0.000 0.861 139 E CB 0.110 29.846 29.700 0.060 0.000 0.788 139 E HN 0.383 nan 8.360 nan 0.000 0.521 140 S N -0.605 114.982 115.700 -0.188 0.000 2.492 140 S HA 0.035 4.505 4.470 0.000 0.000 0.218 140 S C 1.115 175.393 174.600 -0.538 0.000 1.016 140 S CA 0.097 58.055 58.200 -0.403 0.000 0.916 140 S CB 0.271 63.100 63.200 -0.618 0.000 0.791 140 S HN 0.328 nan 8.310 nan 0.000 0.513 141 H N -2.475 116.605 119.070 0.015 0.000 3.622 141 H HA 0.194 4.750 4.556 0.000 0.000 0.259 141 H C -0.112 175.205 175.328 -0.017 0.000 1.145 141 H CA -0.700 55.347 56.048 -0.002 0.000 1.178 141 H CB -0.137 29.626 29.762 0.001 0.000 1.542 141 H HN 0.356 nan 8.280 nan 0.000 0.586 142 W N 4.639 125.857 121.300 -0.137 0.000 2.158 142 W HA 0.276 4.936 4.660 0.000 0.000 0.339 142 W C 0.112 176.542 176.519 -0.149 0.000 1.294 142 W CA 0.354 57.564 57.345 -0.225 0.000 1.231 142 W CB 0.592 29.679 29.460 -0.622 0.000 1.143 142 W HN 0.038 nan 8.180 nan 0.000 0.571 143 K N 3.428 123.152 120.400 -1.127 0.000 2.555 143 K HA 0.371 4.691 4.320 0.000 0.000 0.279 143 K C -1.346 174.229 176.600 -1.707 0.000 0.986 143 K CA -1.134 54.533 56.287 -1.033 0.000 0.880 143 K CB 1.456 33.673 32.500 -0.471 0.000 1.474 143 K HN 0.540 nan 8.250 nan 0.000 0.433 144 Q N 0.899 120.042 119.800 -1.096 0.000 2.373 144 Q HA 0.050 4.390 4.340 0.000 0.000 0.255 144 Q C -0.775 174.956 176.000 -0.448 0.000 0.980 144 Q CA 0.801 56.159 55.803 -0.741 0.000 0.882 144 Q CB 0.420 28.959 28.738 -0.332 0.000 1.249 144 Q HN 0.659 nan 8.270 nan 0.000 0.438 145 D N 1.810 122.038 120.400 -0.287 0.000 2.737 145 D HA -0.194 4.446 4.640 0.000 0.000 0.243 145 D C -0.938 175.280 176.300 -0.137 0.000 1.109 145 D CA 0.513 54.424 54.000 -0.147 0.000 0.702 145 D CB -1.025 39.706 40.800 -0.115 0.000 1.068 145 D HN 0.446 nan 8.370 nan 0.000 0.432 146 L N 0.435 121.577 121.223 -0.136 0.000 2.436 146 L HA 0.257 4.597 4.340 0.000 0.000 0.265 146 L C 1.729 178.608 176.870 0.015 0.000 1.168 146 L CA 0.025 54.806 54.840 -0.098 0.000 0.815 146 L CB 0.827 42.830 42.059 -0.092 0.000 1.109 146 L HN 0.114 nan 8.230 nan 0.000 0.462 147 T N -2.087 112.433 114.554 -0.057 0.000 2.918 147 T HA 0.187 4.537 4.350 0.000 0.000 0.283 147 T C 0.924 175.437 174.700 -0.312 0.000 1.001 147 T CA -0.786 61.258 62.100 -0.092 0.000 1.041 147 T CB 1.444 70.251 68.868 -0.100 0.000 1.028 147 T HN 0.692 nan 8.240 nan 0.000 0.511 148 K N 0.522 120.556 120.400 -0.609 0.000 2.077 148 K HA -0.280 4.040 4.320 0.000 0.000 0.213 148 K C 1.802 178.061 176.600 -0.569 0.000 1.051 148 K CA 2.272 57.894 56.287 -1.108 0.000 0.929 148 K CB -0.210 31.808 32.500 -0.804 0.000 0.715 148 K HN 0.700 nan 8.250 nan 0.000 0.451 149 E N 0.479 120.487 120.200 -0.321 0.000 2.107 149 E HA -0.116 4.234 4.350 0.000 0.000 0.191 149 E C 1.821 178.329 176.600 -0.153 0.000 0.982 149 E CA 1.348 57.630 56.400 -0.196 0.000 0.809 149 E CB 0.078 29.702 29.700 -0.126 0.000 0.756 149 E HN 0.413 nan 8.360 nan 0.000 0.459 150 E N 0.310 120.421 120.200 -0.149 0.000 2.051 150 E HA -0.195 4.155 4.350 0.000 0.000 0.192 150 E C 2.108 178.658 176.600 -0.083 0.000 0.991 150 E CA 1.014 57.350 56.400 -0.105 0.000 0.799 150 E CB -0.227 29.410 29.700 -0.106 0.000 0.748 150 E HN 0.261 nan 8.360 nan 0.000 0.449 151 A N 1.559 124.322 122.820 -0.095 0.000 1.892 151 A HA -0.218 4.102 4.320 0.000 0.000 0.218 151 A C 2.232 179.797 177.584 -0.032 0.000 1.188 151 A CA 1.390 53.425 52.037 -0.004 0.000 0.631 151 A CB -0.769 18.274 19.000 0.072 0.000 0.822 151 A HN 0.159 nan 8.150 nan 0.000 0.447 152 I N -0.958 119.534 120.570 -0.129 0.000 2.226 152 I HA -0.251 3.919 4.170 0.000 0.000 0.245 152 I C 2.629 178.700 176.117 -0.077 0.000 1.100 152 I CA 1.443 62.650 61.300 -0.156 0.000 1.374 152 I CB -0.348 37.502 38.000 -0.250 0.000 1.057 152 I HN 0.235 nan 8.210 nan 0.000 0.413 153 K N 0.942 121.320 120.400 -0.037 0.000 2.009 153 K HA -0.212 4.108 4.320 0.000 0.000 0.210 153 K C 2.172 178.787 176.600 0.025 0.000 1.049 153 K CA 1.643 57.937 56.287 0.013 0.000 0.929 153 K CB -0.701 31.790 32.500 -0.015 0.000 0.714 153 K HN 0.126 nan 8.250 nan 0.000 0.440 154 L N 1.052 122.288 121.223 0.021 0.000 2.012 154 L HA -0.174 4.166 4.340 0.000 0.000 0.210 154 L C 2.276 179.196 176.870 0.084 0.000 1.073 154 L CA 2.363 57.242 54.840 0.065 0.000 0.748 154 L CB -1.025 41.090 42.059 0.094 0.000 0.891 154 L HN 0.216 nan 8.230 nan 0.000 0.431 155 A N -1.732 121.128 122.820 0.067 0.000 1.883 155 A HA -0.262 4.058 4.320 0.000 0.000 0.217 155 A C 2.542 180.157 177.584 0.052 0.000 1.186 155 A CA 2.169 54.243 52.037 0.061 0.000 0.624 155 A CB -1.280 17.738 19.000 0.029 0.000 0.822 155 A HN 0.544 nan 8.150 nan 0.000 0.444 156 S N -0.443 115.285 115.700 0.046 0.000 2.368 156 S HA -0.193 4.277 4.470 0.000 0.000 0.225 156 S C 1.661 176.318 174.600 0.094 0.000 1.030 156 S CA 1.798 60.051 58.200 0.090 0.000 0.999 156 S CB -0.540 62.767 63.200 0.179 0.000 0.844 156 S HN 0.567 nan 8.310 nan 0.000 0.459 157 D N 1.330 121.786 120.400 0.094 0.000 2.097 157 D HA 0.048 4.688 4.640 0.000 0.000 0.197 157 D C 2.274 178.642 176.300 0.113 0.000 0.984 157 D CA 1.304 55.369 54.000 0.108 0.000 0.826 157 D CB -0.747 40.109 40.800 0.095 0.000 0.973 157 D HN 0.466 nan 8.370 nan 0.000 0.460 158 A N 1.176 124.059 122.820 0.106 0.000 1.908 158 A HA -0.168 4.152 4.320 0.000 0.000 0.218 158 A C 2.173 179.796 177.584 0.064 0.000 1.181 158 A CA 0.992 53.088 52.037 0.098 0.000 0.627 158 A CB -0.590 18.471 19.000 0.101 0.000 0.818 158 A HN 0.140 nan 8.150 nan 0.000 0.445 159 I N -0.040 120.556 120.570 0.044 0.000 2.286 159 I HA -0.256 3.914 4.170 0.000 0.000 0.248 159 I C 2.561 178.648 176.117 -0.050 0.000 1.115 159 I CA 1.475 62.775 61.300 0.000 0.000 1.392 159 I CB -1.590 36.408 38.000 -0.003 0.000 1.065 159 I HN 0.499 nan 8.210 nan 0.000 0.418 160 Q N 0.459 120.247 119.800 -0.020 0.000 2.124 160 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 160 Q C 2.426 178.421 176.000 -0.008 0.000 0.977 160 Q CA 1.728 57.481 55.803 -0.083 0.000 0.850 160 Q CB -0.171 28.652 28.738 0.142 0.000 0.901 160 Q HN 0.545 nan 8.270 nan 0.000 0.429 161 A N 0.897 123.779 122.820 0.103 0.000 1.940 161 A HA -0.156 4.164 4.320 0.000 0.000 0.219 161 A C 2.202 179.833 177.584 0.078 0.000 1.176 161 A CA 1.781 53.903 52.037 0.141 0.000 0.631 161 A CB -1.073 17.998 19.000 0.118 0.000 0.814 161 A HN 0.492 nan 8.150 nan 0.000 0.446 162 G N -0.042 108.761 108.800 0.006 0.000 2.424 162 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 162 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 162 G C 1.533 176.384 174.900 -0.082 0.000 1.202 162 G CA 0.967 46.054 45.100 -0.022 0.000 0.793 162 G HN 0.449 nan 8.290 nan 0.000 0.534 163 I N -0.477 119.958 120.570 -0.225 0.000 2.113 163 I HA -0.285 3.885 4.170 0.000 0.000 0.242 163 I C 2.685 178.611 176.117 -0.319 0.000 1.064 163 I CA 1.588 62.645 61.300 -0.404 0.000 1.320 163 I CB -0.319 37.214 38.000 -0.779 0.000 1.028 163 I HN 0.344 nan 8.210 nan 0.000 0.406 164 W N 0.672 121.985 121.300 0.022 0.000 2.409 164 W HA -0.097 4.563 4.660 0.000 0.000 0.299 164 W C 2.216 178.746 176.519 0.018 0.000 1.203 164 W CA 0.509 57.865 57.345 0.019 0.000 1.298 164 W CB -0.433 29.038 29.460 0.020 0.000 1.127 164 W HN 0.114 nan 8.180 nan 0.000 0.528 165 N N -0.948 117.885 118.700 0.223 0.000 2.325 165 N HA -0.023 4.717 4.740 0.000 0.000 0.182 165 N C -0.488 175.070 175.510 0.081 0.000 1.088 165 N CA 0.307 53.441 53.050 0.140 0.000 0.879 165 N CB 0.174 38.734 38.487 0.122 0.000 0.983 165 N HN -0.092 nan 8.380 nan 0.000 0.471 166 D N -0.026 120.406 120.400 0.053 0.000 2.256 166 D HA 0.213 4.854 4.640 0.000 0.000 0.240 166 D C 0.706 177.017 176.300 0.019 0.000 1.062 166 D CA -0.426 53.590 54.000 0.027 0.000 0.832 166 D CB 1.189 41.994 40.800 0.009 0.000 1.135 166 D HN -0.092 nan 8.370 nan 0.000 0.484 167 L N 2.879 124.115 121.223 0.022 0.000 2.275 167 L HA 0.110 4.450 4.340 0.000 0.000 0.215 167 L C 2.122 178.995 176.870 0.006 0.000 1.119 167 L CA 0.943 55.795 54.840 0.019 0.000 0.790 167 L CB -0.078 41.993 42.059 0.021 0.000 0.919 167 L HN 0.595 nan 8.230 nan 0.000 0.443 168 G N -1.283 107.517 108.800 -0.000 0.000 2.813 168 G HA2 0.023 3.983 3.960 0.000 0.000 0.209 168 G HA3 0.023 3.983 3.960 0.000 0.000 0.209 168 G C 0.466 175.356 174.900 -0.016 0.000 1.150 168 G CA 0.033 45.129 45.100 -0.006 0.000 0.785 168 G HN 0.255 nan 8.290 nan 0.000 0.535 169 S N -1.267 114.417 115.700 -0.027 0.000 2.566 169 S HA 0.853 5.323 4.470 0.000 0.000 0.298 169 S C 0.097 174.646 174.600 -0.085 0.000 1.083 169 S CA -0.048 58.120 58.200 -0.052 0.000 0.978 169 S CB 2.308 65.472 63.200 -0.060 0.000 1.073 169 S HN 0.696 nan 8.310 nan 0.000 0.491 170 G N -0.098 108.633 108.800 -0.115 0.000 2.340 170 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 170 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 170 G C -0.377 174.426 174.900 -0.162 0.000 1.291 170 G CA 0.217 45.217 45.100 -0.166 0.000 0.841 170 G HN 1.040 nan 8.290 nan 0.000 0.500 171 S N -1.008 114.591 115.700 -0.169 0.000 4.151 171 S HA -0.241 4.229 4.470 0.000 0.000 0.622 171 S C 0.695 175.210 174.600 -0.141 0.000 1.877 171 S CA 1.583 59.713 58.200 -0.117 0.000 4.244 171 S CB -1.555 61.609 63.200 -0.060 0.000 0.203 171 S HN 1.166 nan 8.310 nan 0.000 0.468 172 N N 0.311 118.956 118.700 -0.091 0.000 2.563 172 N HA 0.670 5.410 4.740 0.000 0.000 0.288 172 N C -1.389 174.085 175.510 -0.060 0.000 1.246 172 N CA -0.729 52.278 53.050 -0.071 0.000 0.946 172 N CB 1.017 39.484 38.487 -0.033 0.000 1.213 172 N HN 0.330 nan 8.380 nan 0.000 0.578 173 V N 0.784 120.687 119.914 -0.018 0.000 2.444 173 V HA 0.326 4.446 4.120 0.000 0.000 0.294 173 V C -1.080 175.048 176.094 0.057 0.000 1.022 173 V CA -0.685 61.629 62.300 0.023 0.000 0.850 173 V CB 1.321 33.189 31.823 0.074 0.000 0.992 173 V HN 0.577 nan 8.190 nan 0.000 0.426 174 D N 3.158 123.578 120.400 0.033 0.000 2.192 174 D HA 0.709 5.349 4.640 0.000 0.000 0.246 174 D C -0.532 175.766 176.300 -0.004 0.000 1.042 174 D CA -0.041 53.969 54.000 0.016 0.000 0.847 174 D CB 2.429 43.263 40.800 0.057 0.000 1.186 174 D HN 0.283 nan 8.370 nan 0.000 0.461 175 V N 0.823 120.689 119.914 -0.079 0.000 3.040 175 V HA 0.548 4.668 4.120 0.000 0.000 0.312 175 V C -0.665 175.341 176.094 -0.147 0.000 1.115 175 V CA -0.795 61.417 62.300 -0.147 0.000 0.998 175 V CB 2.586 34.189 31.823 -0.367 0.000 1.042 175 V HN 0.740 nan 8.190 nan 0.000 0.433 176 C N 3.191 122.396 119.300 -0.159 0.000 2.599 176 C HA 0.718 5.178 4.460 0.000 0.000 0.354 176 C C -0.806 174.055 174.990 -0.215 0.000 1.092 176 C CA -0.240 58.620 59.018 -0.265 0.000 1.280 176 C CB 0.352 27.810 27.740 -0.470 0.000 1.829 176 C HN 0.707 nan 8.230 nan 0.000 0.454 177 V N 7.684 127.485 119.914 -0.189 0.000 2.394 177 V HA 0.501 4.621 4.120 0.000 0.000 0.282 177 V C 0.116 176.190 176.094 -0.033 0.000 1.031 177 V CA -0.113 62.148 62.300 -0.064 0.000 0.881 177 V CB 1.465 33.250 31.823 -0.063 0.000 0.982 177 V HN 0.897 nan 8.190 nan 0.000 0.451 178 M N 4.386 124.015 119.600 0.049 0.000 2.027 178 M HA 0.398 4.878 4.480 0.000 0.000 0.329 178 M C -0.231 176.112 176.300 0.071 0.000 0.971 178 M CA -0.028 55.296 55.300 0.039 0.000 0.933 178 M CB 1.244 33.859 32.600 0.026 0.000 1.392 178 M HN 0.699 nan 8.290 nan 0.000 0.394 179 E N 2.043 122.315 120.200 0.119 0.000 2.266 179 E HA 0.286 4.636 4.350 0.000 0.000 0.277 179 E C 0.652 177.275 176.600 0.038 0.000 1.018 179 E CA -0.287 56.195 56.400 0.137 0.000 0.840 179 E CB 1.158 30.992 29.700 0.224 0.000 1.082 179 E HN 0.687 nan 8.360 nan 0.000 0.395 180 I N 3.176 123.734 120.570 -0.020 0.000 2.185 180 I HA -0.289 3.881 4.170 0.000 0.000 0.246 180 I C 1.808 177.934 176.117 0.015 0.000 1.088 180 I CA 1.826 63.113 61.300 -0.022 0.000 1.347 180 I CB -0.203 37.766 38.000 -0.051 0.000 1.041 180 I HN 0.769 nan 8.210 nan 0.000 0.415 181 G N 0.245 109.063 108.800 0.031 0.000 2.539 181 G HA2 0.006 3.966 3.960 0.000 0.000 0.215 181 G HA3 0.006 3.966 3.960 0.000 0.000 0.215 181 G C 0.947 175.872 174.900 0.040 0.000 1.141 181 G CA -0.052 45.069 45.100 0.034 0.000 0.806 181 G HN 0.261 nan 8.290 nan 0.000 0.533 182 K N 0.274 120.703 120.400 0.048 0.000 2.526 182 K HA 0.380 4.700 4.320 0.000 0.000 0.256 182 K C -0.992 175.641 176.600 0.055 0.000 1.035 182 K CA -0.890 55.426 56.287 0.048 0.000 1.011 182 K CB 0.512 33.039 32.500 0.046 0.000 1.343 182 K HN -0.140 nan 8.250 nan 0.000 0.510 183 D N 0.419 120.852 120.400 0.055 0.000 2.339 183 D HA 0.213 4.853 4.640 0.000 0.000 0.245 183 D C -0.499 175.837 176.300 0.059 0.000 1.115 183 D CA -0.053 53.988 54.000 0.068 0.000 0.917 183 D CB 1.019 41.860 40.800 0.068 0.000 1.192 183 D HN 0.534 nan 8.370 nan 0.000 0.428 184 A N 1.666 124.532 122.820 0.078 0.000 2.440 184 A HA 0.330 4.650 4.320 0.000 0.000 0.251 184 A C 0.080 177.634 177.584 -0.049 0.000 1.089 184 A CA -0.317 51.723 52.037 0.006 0.000 0.779 184 A CB -0.026 18.999 19.000 0.042 0.000 1.022 184 A HN 0.578 nan 8.150 nan 0.000 0.492 185 E N 2.048 122.176 120.200 -0.119 0.000 2.141 185 E HA 0.363 4.713 4.350 0.000 0.000 0.259 185 E C -1.381 175.114 176.600 -0.175 0.000 0.883 185 E CA -0.659 55.681 56.400 -0.099 0.000 0.744 185 E CB 0.933 30.602 29.700 -0.053 0.000 1.150 185 E HN 0.525 nan 8.360 nan 0.000 0.420 186 Y N 5.127 125.216 120.300 -0.353 0.000 2.480 186 Y HA 0.272 4.822 4.550 0.000 0.000 0.341 186 Y C -1.069 174.729 175.900 -0.170 0.000 1.031 186 Y CA -0.609 57.247 58.100 -0.408 0.000 1.295 186 Y CB 0.256 38.493 38.460 -0.371 0.000 1.162 186 Y HN 0.608 nan 8.280 nan 0.000 0.523 190 N N 2.856 121.499 118.700 -0.094 0.000 2.725 190 N HA -0.269 4.471 4.740 0.000 0.000 0.251 190 N C 0.086 175.587 175.510 -0.014 0.000 1.031 190 N CA 1.245 54.273 53.050 -0.036 0.000 0.720 190 N CB -1.499 36.964 38.487 -0.040 0.000 0.930 190 N HN 0.707 nan 8.380 nan 0.000 0.543 191 Y N -0.181 120.051 120.300 -0.112 0.000 2.256 191 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 191 Y C 0.726 176.590 175.900 -0.059 0.000 1.155 191 Y CA 1.370 59.414 58.100 -0.093 0.000 1.203 191 Y CB 0.303 38.707 38.460 -0.093 0.000 0.980 191 Y HN 0.366 nan 8.280 nan 0.000 0.530 192 L N 0.430 121.613 121.223 -0.066 0.000 2.408 192 L HA 0.353 4.693 4.340 0.000 0.000 0.268 192 L C -0.763 176.074 176.870 -0.055 0.000 0.986 192 L CA -0.484 54.288 54.840 -0.114 0.000 0.820 192 L CB 2.256 44.298 42.059 -0.029 0.000 1.303 192 L HN 0.068 nan 8.230 nan 0.000 0.411 193 T N -1.482 113.043 114.554 -0.049 0.000 3.428 193 T HA 0.306 4.656 4.350 0.000 0.000 0.301 193 T C -2.042 172.667 174.700 0.014 0.000 1.323 193 T CA -0.851 61.236 62.100 -0.022 0.000 1.647 193 T CB 0.654 69.506 68.868 -0.027 0.000 0.871 193 T HN 0.439 nan 8.240 nan 0.000 0.627 194 P HA 0.280 nan 4.420 nan 0.000 0.257 194 P C -0.455 176.968 177.300 0.205 0.000 1.325 194 P CA -0.218 62.977 63.100 0.157 0.000 0.850 194 P CB 0.192 32.073 31.700 0.301 0.000 1.324 195 N N 0.438 119.201 118.700 0.104 0.000 2.723 195 N HA 0.153 4.893 4.740 0.000 0.000 0.290 195 N C -0.816 174.732 175.510 0.063 0.000 1.882 195 N CA -0.197 52.918 53.050 0.108 0.000 0.851 195 N CB 1.735 40.255 38.487 0.055 0.000 1.234 195 N HN -0.095 nan 8.380 nan 0.000 0.491 196 V N 1.202 121.151 119.914 0.060 0.000 2.461 196 V HA 0.225 4.345 4.120 0.000 0.000 0.275 196 V C 1.129 177.248 176.094 0.041 0.000 1.047 196 V CA -0.657 61.666 62.300 0.039 0.000 0.955 196 V CB 1.368 33.208 31.823 0.029 0.000 0.988 196 V HN 0.283 nan 8.190 nan 0.000 0.471 197 R N 4.630 125.151 120.500 0.034 0.000 2.489 197 R HA 0.085 4.425 4.340 0.000 0.000 0.287 197 R C 0.570 176.888 176.300 0.030 0.000 1.053 197 R CA -0.236 55.884 56.100 0.034 0.000 1.036 197 R CB 0.535 30.853 30.300 0.030 0.000 0.966 197 R HN 0.952 nan 8.270 nan 0.000 0.432 198 E N 2.825 123.043 120.200 0.029 0.000 2.422 198 E HA -0.066 4.284 4.350 0.000 0.000 0.260 198 E C -0.596 176.019 176.600 0.025 0.000 1.108 198 E CA -0.393 56.022 56.400 0.024 0.000 0.943 198 E CB 0.554 30.267 29.700 0.022 0.000 0.961 198 E HN 0.550 nan 8.360 nan 0.000 0.443 199 E N 1.604 121.816 120.200 0.019 0.000 2.417 199 E HA -0.041 4.309 4.350 0.000 0.000 0.261 199 E C -0.414 176.202 176.600 0.026 0.000 1.000 199 E CA -0.170 56.242 56.400 0.019 0.000 0.919 199 E CB 0.609 30.314 29.700 0.010 0.000 0.955 199 E HN 0.265 nan 8.360 nan 0.000 0.455 200 K N 3.325 123.748 120.400 0.039 0.000 2.380 200 K HA -0.101 4.219 4.320 0.000 0.000 0.267 200 K C 0.772 177.398 176.600 0.042 0.000 0.990 200 K CA 0.001 56.327 56.287 0.064 0.000 0.946 200 K CB 0.485 33.055 32.500 0.117 0.000 0.937 200 K HN 0.520 nan 8.250 nan 0.000 0.491 201 Q N 1.307 121.140 119.800 0.055 0.000 2.369 201 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 201 Q C -0.234 175.748 176.000 -0.030 0.000 0.963 201 Q CA 1.443 57.259 55.803 0.022 0.000 0.894 201 Q CB 0.227 28.990 28.738 0.042 0.000 0.965 201 Q HN 0.421 nan 8.270 nan 0.000 0.475 202 K N -1.661 118.696 120.400 -0.071 0.000 2.597 202 K HA 0.351 4.671 4.320 0.000 0.000 0.282 202 K C -1.604 174.732 176.600 -0.441 0.000 0.975 202 K CA -0.526 55.595 56.287 -0.276 0.000 0.867 202 K CB 1.500 33.771 32.500 -0.382 0.000 1.465 202 K HN -0.087 nan 8.250 nan 0.000 0.417 203 S N 1.384 116.798 115.700 -0.478 0.000 2.508 203 S HA 0.395 4.865 4.470 0.000 0.000 0.284 203 S C -0.623 173.568 174.600 -0.681 0.000 1.192 203 S CA -0.410 57.552 58.200 -0.396 0.000 1.070 203 S CB 0.349 63.421 63.200 -0.213 0.000 1.004 203 S HN 0.537 nan 8.310 nan 0.000 0.493 204 Y N 2.352 122.541 120.300 -0.186 0.000 2.658 204 Y HA 0.370 4.920 4.550 0.000 0.000 0.276 204 Y C 0.859 176.443 175.900 -0.526 0.000 1.167 204 Y CA -0.439 57.446 58.100 -0.358 0.000 1.230 204 Y CB 0.150 38.431 38.460 -0.298 0.000 1.144 204 Y HN 0.542 nan 8.280 nan 0.000 0.529 205 K N 1.333 121.586 120.400 -0.244 0.000 2.402 205 K HA 0.117 4.438 4.320 0.000 0.000 0.285 205 K C -0.789 175.695 176.600 -0.194 0.000 1.054 205 K CA -0.067 56.136 56.287 -0.141 0.000 1.001 205 K CB 0.101 32.563 32.500 -0.064 0.000 0.946 205 K HN 0.020 nan 8.250 nan 0.000 0.473 206 F N 5.490 125.464 119.950 0.041 0.000 2.410 206 F HA 0.231 4.758 4.527 0.000 0.000 0.334 206 F C -1.237 174.574 175.800 0.018 0.000 1.134 206 F CA -1.733 56.287 58.000 0.033 0.000 1.227 206 F CB 0.192 39.214 39.000 0.038 0.000 1.194 206 F HN 0.508 nan 8.300 nan 0.000 0.571 207 P HA 0.203 nan 4.420 nan 0.000 0.280 207 P C -0.828 176.541 177.300 0.115 0.000 1.244 207 P CA -0.534 62.635 63.100 0.116 0.000 0.784 207 P CB 0.720 32.471 31.700 0.085 0.000 0.913 208 R N 1.323 121.870 120.500 0.078 0.000 2.583 208 R HA 0.256 4.596 4.340 0.000 0.000 0.274 208 R C 1.339 177.664 176.300 0.042 0.000 0.998 208 R CA 1.027 57.161 56.100 0.057 0.000 1.081 208 R CB -0.536 29.788 30.300 0.041 0.000 0.940 208 R HN 0.901 nan 8.270 nan 0.000 0.413 209 G N 1.548 110.363 108.800 0.026 0.000 2.175 209 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 209 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 209 G C 0.907 175.811 174.900 0.007 0.000 0.982 209 G CA 0.433 45.541 45.100 0.013 0.000 0.641 209 G HN 0.602 nan 8.290 nan 0.000 0.527 210 T N 1.222 115.784 114.554 0.013 0.000 2.915 210 T HA 0.103 4.453 4.350 0.000 0.000 0.269 210 T C 1.345 176.006 174.700 -0.066 0.000 1.071 210 T CA 1.773 63.870 62.100 -0.005 0.000 1.132 210 T CB -0.054 68.830 68.868 0.027 0.000 0.878 210 T HN 0.526 nan 8.240 nan 0.000 0.479 211 T N 2.267 116.772 114.554 -0.082 0.000 2.837 211 T HA 0.623 4.973 4.350 0.000 0.000 0.285 211 T C -0.099 174.569 174.700 -0.053 0.000 0.984 211 T CA -0.762 61.281 62.100 -0.095 0.000 1.049 211 T CB 1.436 70.237 68.868 -0.113 0.000 0.947 211 T HN 0.185 nan 8.240 nan 0.000 0.472 212 A N 3.125 125.917 122.820 -0.048 0.000 2.309 212 A HA 0.590 4.910 4.320 0.000 0.000 0.290 212 A C -0.083 177.484 177.584 -0.028 0.000 1.206 212 A CA -0.530 51.489 52.037 -0.031 0.000 0.850 212 A CB 0.098 19.082 19.000 -0.026 0.000 1.118 212 A HN 0.689 nan 8.150 nan 0.000 0.523 213 V N 4.726 124.628 119.914 -0.021 0.000 2.435 213 V HA 0.223 4.343 4.120 0.000 0.000 0.290 213 V C 1.022 177.108 176.094 -0.013 0.000 1.030 213 V CA -0.261 62.029 62.300 -0.017 0.000 0.881 213 V CB 1.402 33.217 31.823 -0.014 0.000 0.983 213 V HN 0.948 nan 8.190 nan 0.000 0.445 214 L N 2.666 123.882 121.223 -0.012 0.000 2.253 214 L HA 0.307 4.647 4.340 0.000 0.000 0.205 214 L C 0.931 177.797 176.870 -0.007 0.000 1.078 214 L CA 0.844 55.678 54.840 -0.009 0.000 0.805 214 L CB 0.147 42.201 42.059 -0.009 0.000 0.963 214 L HN 0.603 nan 8.230 nan 0.000 0.459 215 K N 0.064 120.460 120.400 -0.007 0.000 2.546 215 K HA 0.342 4.662 4.320 0.000 0.000 0.264 215 K C -1.437 175.160 176.600 -0.005 0.000 0.937 215 K CA -0.545 55.739 56.287 -0.005 0.000 0.833 215 K CB 2.586 35.083 32.500 -0.005 0.000 1.378 215 K HN -0.132 nan 8.250 nan 0.000 0.432 216 E N 1.518 121.716 120.200 -0.003 0.000 2.317 216 E HA 0.587 4.937 4.350 0.000 0.000 0.270 216 E C -1.817 174.782 176.600 -0.002 0.000 0.885 216 E CA -0.665 55.733 56.400 -0.003 0.000 0.760 216 E CB 1.855 31.554 29.700 -0.002 0.000 1.227 216 E HN 0.690 nan 8.360 nan 0.000 0.434 217 S N 2.707 118.406 115.700 -0.001 0.000 2.587 217 S HA 0.493 4.963 4.470 0.000 0.000 0.269 217 S C -1.016 173.584 174.600 0.000 0.000 1.154 217 S CA -0.913 57.287 58.200 -0.000 0.000 0.824 217 S CB 0.538 63.738 63.200 -0.001 0.000 1.118 217 S HN 0.467 nan 8.310 nan 0.000 0.462 218 I N 1.843 122.414 120.570 0.001 0.000 2.359 218 I HA 0.444 4.614 4.170 0.000 0.000 0.294 218 I C -0.555 175.563 176.117 0.001 0.000 0.987 218 I CA -1.095 60.206 61.300 0.002 0.000 1.225 218 I CB 1.844 39.846 38.000 0.002 0.000 1.366 218 I HN 0.494 nan 8.210 nan 0.000 0.466 219 V N 5.176 125.091 119.914 0.002 0.000 2.509 219 V HA 0.150 4.270 4.120 0.000 0.000 0.284 219 V C 0.138 176.233 176.094 0.002 0.000 1.047 219 V CA -0.617 61.684 62.300 0.002 0.000 0.952 219 V CB 1.477 33.301 31.823 0.002 0.000 0.988 219 V HN 0.667 nan 8.190 nan 0.000 0.469 220 N N 3.080 121.781 118.700 0.002 0.000 2.437 220 N HA 0.329 5.069 4.740 0.000 0.000 0.243 220 N C 0.254 175.765 175.510 0.002 0.000 1.041 220 N CA -0.264 52.787 53.050 0.002 0.000 0.940 220 N CB 0.938 39.425 38.487 0.001 0.000 1.133 220 N HN 0.522 nan 8.380 nan 0.000 0.506 221 I N 1.609 122.181 120.570 0.002 0.000 3.035 221 I HA 0.139 4.309 4.170 0.000 0.000 0.271 221 I C 0.267 176.385 176.117 0.002 0.000 1.190 221 I CA 0.158 61.459 61.300 0.002 0.000 1.472 221 I CB -0.174 37.828 38.000 0.003 0.000 1.116 221 I HN 0.491 nan 8.210 nan 0.000 0.443 222 C N 2.715 122.017 119.300 0.002 0.000 2.629 222 C HA 0.186 4.646 4.460 0.000 0.000 0.410 222 C C 0.756 175.747 174.990 0.002 0.000 1.339 222 C CA -1.061 57.959 59.018 0.002 0.000 1.810 222 C CB -1.325 26.416 27.740 0.002 0.000 2.549 222 C HN 0.491 nan 8.230 nan 0.000 0.589 223 D N 0.000 120.401 120.400 0.002 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