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 1jd2_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVPTGSHL 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.880 68.868 0.021 0.000 0.612 2 T N 3.187 117.738 114.554 -0.005 0.000 2.949 2 T HA 0.708 5.058 4.350 0.000 0.000 0.300 2 T C -0.358 174.349 174.700 0.011 0.000 0.988 2 T CA -0.677 61.420 62.100 -0.005 0.000 0.993 2 T CB 0.288 69.141 68.868 -0.024 0.000 0.984 2 T HN 0.709 nan 8.240 nan 0.000 0.442 3 I N 0.967 121.553 120.570 0.026 0.000 2.730 3 I HA 0.966 5.136 4.170 0.000 0.000 0.298 3 I C -0.564 175.582 176.117 0.049 0.000 1.089 3 I CA -1.438 59.890 61.300 0.046 0.000 1.041 3 I CB 2.157 40.196 38.000 0.065 0.000 1.235 3 I HN 0.458 nan 8.210 nan 0.000 0.423 4 V N 0.957 120.910 119.914 0.066 0.000 3.182 4 V HA 1.065 5.185 4.120 0.000 0.000 0.308 4 V C -0.416 175.737 176.094 0.098 0.000 1.240 4 V CA -0.322 62.025 62.300 0.077 0.000 1.063 4 V CB 1.486 33.363 31.823 0.090 0.000 1.076 4 V HN 1.227 nan 8.190 nan 0.000 0.446 5 G N -0.093 108.775 108.800 0.113 0.000 2.731 5 G HA2 0.674 4.634 3.960 0.000 0.000 0.298 5 G HA3 0.674 4.634 3.960 0.000 0.000 0.298 5 G C -1.770 173.241 174.900 0.185 0.000 1.424 5 G CA -0.553 44.626 45.100 0.131 0.000 1.029 5 G HN 1.282 nan 8.290 nan 0.000 0.518 6 V N 1.681 121.729 119.914 0.223 0.000 2.623 6 V HA 0.479 4.599 4.120 0.000 0.000 0.304 6 V C -0.038 176.266 176.094 0.350 0.000 1.054 6 V CA -1.090 61.403 62.300 0.323 0.000 0.882 6 V CB 1.921 33.947 31.823 0.338 0.000 1.002 6 V HN 0.772 nan 8.190 nan 0.000 0.424 7 K N 3.671 124.300 120.400 0.382 0.000 2.144 7 K HA 0.693 5.013 4.320 0.000 0.000 0.270 7 K C -1.010 175.847 176.600 0.429 0.000 1.005 7 K CA -0.322 56.150 56.287 0.308 0.000 0.932 7 K CB 1.095 33.717 32.500 0.203 0.000 1.021 7 K HN 0.635 nan 8.250 nan 0.000 0.462 8 F N 1.632 121.663 119.950 0.136 0.000 2.620 8 F HA 0.309 4.836 4.527 0.000 0.000 0.320 8 F C 1.056 176.890 175.800 0.058 0.000 1.069 8 F CA -1.226 56.825 58.000 0.084 0.000 0.953 8 F CB 0.365 39.389 39.000 0.041 0.000 1.322 8 F HN 0.601 nan 8.300 nan 0.000 0.479 9 N N 1.006 119.791 118.700 0.142 0.000 2.139 9 N HA -0.328 4.412 4.740 0.000 0.000 0.199 9 N C 0.170 175.605 175.510 -0.124 0.000 1.003 9 N CA 2.521 55.581 53.050 0.017 0.000 0.892 9 N CB -0.672 37.855 38.487 0.067 0.000 1.039 9 N HN 0.832 nan 8.380 nan 0.000 0.461 10 N N -0.533 117.989 118.700 -0.296 0.000 2.536 10 N HA 0.410 5.150 4.740 0.000 0.000 0.286 10 N C -0.643 174.537 175.510 -0.550 0.000 1.577 10 N CA 0.295 53.172 53.050 -0.288 0.000 0.883 10 N CB 0.922 39.361 38.487 -0.079 0.000 1.390 10 N HN 0.593 nan 8.380 nan 0.000 0.491 11 G N -1.121 107.031 108.800 -1.079 0.000 2.335 11 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 11 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 11 G C -2.128 172.176 174.900 -0.995 0.000 1.261 11 G CA -0.079 44.411 45.100 -1.017 0.000 0.871 11 G HN 0.245 nan 8.290 nan 0.000 0.491 12 V N -1.315 118.443 119.914 -0.261 0.000 3.178 12 V HA 0.847 4.967 4.120 0.000 0.000 0.302 12 V C -1.338 174.975 176.094 0.365 0.000 1.262 12 V CA -0.232 62.149 62.300 0.135 0.000 1.030 12 V CB 1.923 33.756 31.823 0.016 0.000 1.074 12 V HN 1.804 nan 8.190 nan 0.000 0.438 13 V N 6.247 126.346 119.914 0.309 0.000 2.971 13 V HA 0.794 4.914 4.120 0.000 0.000 0.309 13 V C -1.078 175.101 176.094 0.143 0.000 1.130 13 V CA -0.233 62.181 62.300 0.189 0.000 0.964 13 V CB 2.014 33.916 31.823 0.133 0.000 1.029 13 V HN 1.070 nan 8.190 nan 0.000 0.427 14 I N 3.222 123.854 120.570 0.104 0.000 2.969 14 I HA 1.071 5.241 4.170 0.000 0.000 0.307 14 I C -0.590 175.582 176.117 0.092 0.000 1.149 14 I CA -0.729 60.637 61.300 0.109 0.000 1.008 14 I CB 2.119 40.195 38.000 0.127 0.000 1.232 14 I HN 0.966 nan 8.210 nan 0.000 0.435 15 A N 2.513 125.388 122.820 0.093 0.000 2.602 15 A HA 1.027 5.347 4.320 0.000 0.000 0.290 15 A C -1.294 176.330 177.584 0.067 0.000 1.114 15 A CA -0.162 51.922 52.037 0.078 0.000 0.683 15 A CB 1.578 20.623 19.000 0.075 0.000 1.281 15 A HN 1.933 nan 8.150 nan 0.000 0.416 16 A N 0.245 123.094 122.820 0.049 0.000 2.586 16 A HA 0.661 4.981 4.320 0.000 0.000 0.291 16 A C -0.721 176.864 177.584 0.002 0.000 1.062 16 A CA 0.042 52.098 52.037 0.032 0.000 0.666 16 A CB 0.533 19.565 19.000 0.053 0.000 1.281 16 A HN 1.254 nan 8.150 nan 0.000 0.421 17 D N -0.534 119.855 120.400 -0.018 0.000 2.315 17 D HA 0.359 4.999 4.640 0.000 0.000 0.275 17 D C 0.508 176.793 176.300 -0.024 0.000 1.218 17 D CA 0.801 54.773 54.000 -0.048 0.000 1.040 17 D CB 0.484 41.240 40.800 -0.072 0.000 1.123 17 D HN 0.841 nan 8.370 nan 0.000 0.541 18 T N -3.903 110.633 114.554 -0.031 0.000 3.403 18 T HA 0.180 4.530 4.350 0.000 0.000 0.308 18 T C 0.469 175.165 174.700 -0.006 0.000 0.952 18 T CA -0.668 61.426 62.100 -0.011 0.000 0.970 18 T CB 0.036 68.895 68.868 -0.014 0.000 1.189 18 T HN 0.421 nan 8.240 nan 0.000 0.528 19 R N 1.427 121.921 120.500 -0.010 0.000 2.297 19 R HA 0.640 4.980 4.340 0.000 0.000 0.308 19 R C -0.803 175.502 176.300 0.009 0.000 1.029 19 R CA -0.180 55.918 56.100 -0.004 0.000 0.929 19 R CB 0.962 31.254 30.300 -0.013 0.000 1.046 19 R HN 0.190 nan 8.270 nan 0.000 0.461 20 S N 2.156 117.865 115.700 0.015 0.000 2.501 20 S HA 0.558 5.028 4.470 0.000 0.000 0.301 20 S C -1.163 173.448 174.600 0.018 0.000 1.096 20 S CA -0.456 57.758 58.200 0.023 0.000 1.063 20 S CB 1.411 64.627 63.200 0.027 0.000 1.042 20 S HN 0.711 nan 8.310 nan 0.000 0.494 21 T N 1.885 116.451 114.554 0.019 0.000 2.993 21 T HA 0.458 4.808 4.350 0.000 0.000 0.312 21 T C -1.113 173.596 174.700 0.016 0.000 1.115 21 T CA -0.778 61.332 62.100 0.016 0.000 1.027 21 T CB 1.400 70.275 68.868 0.013 0.000 1.116 21 T HN 0.540 nan 8.240 nan 0.000 0.464 22 Q N 1.865 121.674 119.800 0.014 0.000 2.456 22 Q HA 0.507 4.847 4.340 0.000 0.000 0.234 22 Q C 1.139 177.146 176.000 0.012 0.000 1.061 22 Q CA 0.694 56.505 55.803 0.013 0.000 0.896 22 Q CB 0.341 29.085 28.738 0.011 0.000 1.233 22 Q HN 1.273 nan 8.270 nan 0.000 0.506 23 G N 4.103 112.910 108.800 0.012 0.000 2.561 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.289 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.289 23 G C -1.776 173.130 174.900 0.011 0.000 1.169 23 G CA 0.037 45.144 45.100 0.011 0.000 0.980 23 G HN 0.630 nan 8.290 nan 0.000 0.550 24 P HA 0.368 nan 4.420 nan 0.000 0.268 24 P C 0.005 177.311 177.300 0.011 0.000 1.329 24 P CA 0.153 63.260 63.100 0.010 0.000 0.899 24 P CB 0.375 32.081 31.700 0.010 0.000 1.378 25 I N 0.979 121.555 120.570 0.010 0.000 2.339 25 I HA 0.171 4.341 4.170 0.000 0.000 0.290 25 I C 0.519 176.642 176.117 0.010 0.000 0.994 25 I CA -1.411 59.894 61.300 0.009 0.000 1.191 25 I CB 1.780 39.784 38.000 0.008 0.000 1.343 25 I HN -0.329 nan 8.210 nan 0.000 0.458 26 V N 6.447 126.368 119.914 0.010 0.000 2.493 26 V HA 0.035 4.155 4.120 0.000 0.000 0.292 26 V C 1.374 177.474 176.094 0.010 0.000 1.016 26 V CA 0.496 62.802 62.300 0.010 0.000 1.097 26 V CB 0.814 32.643 31.823 0.010 0.000 0.947 26 V HN 0.992 nan 8.190 nan 0.000 0.479 27 A N 4.014 126.841 122.820 0.012 0.000 1.956 27 A HA 0.138 4.458 4.320 0.000 0.000 0.212 27 A C 0.906 178.498 177.584 0.014 0.000 1.188 27 A CA 0.552 52.597 52.037 0.013 0.000 0.675 27 A CB 0.166 19.175 19.000 0.014 0.000 0.845 27 A HN 0.736 nan 8.150 nan 0.000 0.455 28 D N -0.659 119.751 120.400 0.015 0.000 2.602 28 D HA 0.253 4.893 4.640 0.000 0.000 0.245 28 D C -0.068 176.240 176.300 0.013 0.000 1.325 28 D CA -0.332 53.678 54.000 0.016 0.000 0.952 28 D CB 1.099 41.912 40.800 0.022 0.000 1.317 28 D HN 0.103 nan 8.370 nan 0.000 0.577 29 K N 1.872 122.279 120.400 0.011 0.000 2.555 29 K HA -0.013 4.307 4.320 0.000 0.000 0.193 29 K C 0.643 177.245 176.600 0.004 0.000 1.032 29 K CA 0.359 56.650 56.287 0.007 0.000 1.004 29 K CB 0.148 32.653 32.500 0.008 0.000 0.804 29 K HN 0.333 nan 8.250 nan 0.000 0.496 30 N N 0.781 119.486 118.700 0.009 0.000 2.658 30 N HA 0.018 4.758 4.740 0.000 0.000 0.238 30 N C -0.987 174.534 175.510 0.018 0.000 1.495 30 N CA -0.409 52.645 53.050 0.008 0.000 0.883 30 N CB 0.303 38.793 38.487 0.006 0.000 1.463 30 N HN 0.168 nan 8.380 nan 0.000 0.531 31 C N 0.537 119.850 119.300 0.022 0.000 2.459 31 C HA 0.868 5.328 4.460 0.000 0.000 0.374 31 C C 1.181 176.193 174.990 0.036 0.000 1.241 31 C CA -0.448 58.590 59.018 0.034 0.000 2.352 31 C CB 0.207 27.970 27.740 0.038 0.000 2.490 31 C HN 0.504 nan 8.230 nan 0.000 0.583 32 A N 3.126 125.972 122.820 0.044 0.000 2.354 32 A HA 0.442 4.762 4.320 0.000 0.000 0.281 32 A C 0.763 178.324 177.584 -0.038 0.000 1.174 32 A CA -0.380 51.678 52.037 0.034 0.000 0.828 32 A CB 0.059 19.099 19.000 0.067 0.000 1.099 32 A HN 0.985 nan 8.150 nan 0.000 0.516 33 K N 1.777 122.151 120.400 -0.042 0.000 2.373 33 K HA 0.210 4.530 4.320 0.000 0.000 0.202 33 K C -0.814 175.674 176.600 -0.187 0.000 1.025 33 K CA -0.170 56.082 56.287 -0.058 0.000 1.115 33 K CB 0.266 32.799 32.500 0.055 0.000 0.858 33 K HN 0.456 nan 8.250 nan 0.000 0.525 34 L N 1.746 122.830 121.223 -0.231 0.000 2.307 34 L HA 0.295 4.635 4.340 0.000 0.000 0.284 34 L C -0.338 176.344 176.870 -0.313 0.000 1.023 34 L CA -0.479 54.330 54.840 -0.052 0.000 0.810 34 L CB 0.889 43.113 42.059 0.275 0.000 1.231 34 L HN 0.113 nan 8.230 nan 0.000 0.423 35 H N 2.886 122.037 119.070 0.135 0.000 2.600 35 H HA 0.373 4.929 4.556 0.000 0.000 0.357 35 H C -0.570 174.533 175.328 -0.374 0.000 1.106 35 H CA -0.782 55.214 56.048 -0.087 0.000 1.193 35 H CB 2.312 32.032 29.762 -0.071 0.000 1.594 35 H HN 0.445 nan 8.280 nan 0.000 0.526 36 R N 3.391 123.457 120.500 -0.723 0.000 2.234 36 R HA 0.218 4.558 4.340 0.000 0.000 0.324 36 R C 0.143 176.065 176.300 -0.630 0.000 1.054 36 R CA -0.137 55.155 56.100 -1.346 0.000 0.912 36 R CB 0.294 29.721 30.300 -1.455 0.000 1.030 36 R HN 0.644 nan 8.270 nan 0.000 0.455 37 I N 1.666 121.930 120.570 -0.511 0.000 2.512 37 I HA -0.022 4.148 4.170 0.000 0.000 0.247 37 I C 0.620 176.598 176.117 -0.232 0.000 1.094 37 I CA 0.534 61.677 61.300 -0.262 0.000 1.427 37 I CB 0.222 38.133 38.000 -0.149 0.000 1.149 37 I HN 0.654 nan 8.210 nan 0.000 0.438 38 S N -0.962 114.599 115.700 -0.232 0.000 2.618 38 S HA 0.407 4.877 4.470 0.000 0.000 0.277 38 S C -2.277 172.248 174.600 -0.125 0.000 1.138 38 S CA -1.241 56.881 58.200 -0.130 0.000 0.844 38 S CB 1.584 64.760 63.200 -0.040 0.000 1.127 38 S HN -0.222 nan 8.310 nan 0.000 0.474 39 P HA -0.166 nan 4.420 nan 0.000 0.222 39 P C 0.366 177.819 177.300 0.256 0.000 1.155 39 P CA 1.779 64.935 63.100 0.094 0.000 0.890 39 P CB 0.017 31.768 31.700 0.085 0.000 0.790 40 K N -1.858 118.660 120.400 0.196 0.000 2.564 40 K HA 0.290 4.610 4.320 0.000 0.000 0.205 40 K C -0.041 176.728 176.600 0.282 0.000 1.053 40 K CA -0.115 56.336 56.287 0.273 0.000 1.072 40 K CB 0.639 33.241 32.500 0.170 0.000 0.822 40 K HN 0.141 nan 8.250 nan 0.000 0.497 41 I N 1.288 121.987 120.570 0.215 0.000 2.466 41 I HA 0.283 4.453 4.170 0.000 0.000 0.279 41 I C -1.237 174.945 176.117 0.109 0.000 1.033 41 I CA -0.737 60.664 61.300 0.168 0.000 1.123 41 I CB 0.762 38.800 38.000 0.064 0.000 1.237 41 I HN -0.025 nan 8.210 nan 0.000 0.460 42 W N 5.657 126.984 121.300 0.045 0.000 2.627 42 W HA 0.616 5.276 4.660 0.000 0.000 0.339 42 W C -0.175 176.385 176.519 0.068 0.000 1.058 42 W CA -0.571 56.800 57.345 0.042 0.000 1.223 42 W CB 1.571 31.050 29.460 0.031 0.000 1.389 42 W HN 0.334 nan 8.180 nan 0.000 0.541 43 C N 2.674 122.133 119.300 0.266 0.000 2.563 43 C HA 0.937 5.397 4.460 0.000 0.000 0.314 43 C C -0.387 174.774 174.990 0.285 0.000 1.199 43 C CA -0.441 58.709 59.018 0.219 0.000 1.564 43 C CB -0.026 27.793 27.740 0.131 0.000 2.173 43 C HN 0.768 nan 8.230 nan 0.000 0.485 44 A N 3.277 126.242 122.820 0.240 0.000 2.365 44 A HA 0.956 5.276 4.320 0.000 0.000 0.318 44 A C -0.190 177.524 177.584 0.217 0.000 1.091 44 A CA 0.062 52.244 52.037 0.242 0.000 0.763 44 A CB 1.313 20.416 19.000 0.172 0.000 1.248 44 A HN 1.732 nan 8.150 nan 0.000 0.442 45 G N -0.455 108.495 108.800 0.249 0.000 2.659 45 G HA2 0.811 4.771 3.960 0.000 0.000 0.296 45 G HA3 0.811 4.771 3.960 0.000 0.000 0.296 45 G C -0.784 174.214 174.900 0.162 0.000 1.369 45 G CA 0.117 45.324 45.100 0.179 0.000 0.937 45 G HN 1.631 nan 8.290 nan 0.000 0.485 46 A N -0.577 122.335 122.820 0.153 0.000 2.479 46 A HA 1.095 5.415 4.320 0.000 0.000 0.296 46 A C 0.481 178.193 177.584 0.213 0.000 1.121 46 A CA 0.307 52.431 52.037 0.144 0.000 0.743 46 A CB 1.605 20.665 19.000 0.099 0.000 1.323 46 A HN 2.660 nan 8.150 nan 0.000 0.415 47 G N -0.779 108.125 108.800 0.173 0.000 2.295 47 G HA2 0.254 4.214 3.960 0.000 0.000 0.195 47 G HA3 0.254 4.214 3.960 0.000 0.000 0.195 47 G C -0.203 174.769 174.900 0.120 0.000 1.269 47 G CA -0.147 45.086 45.100 0.222 0.000 1.170 47 G HN 1.378 nan 8.290 nan 0.000 0.511 48 T N 2.029 116.640 114.554 0.094 0.000 2.817 48 T HA 0.472 4.822 4.350 0.000 0.000 0.295 48 T C 1.812 176.536 174.700 0.041 0.000 0.958 48 T CA 1.067 63.198 62.100 0.050 0.000 1.157 48 T CB 1.203 70.085 68.868 0.023 0.000 0.898 48 T HN 1.653 nan 8.240 nan 0.000 0.536 49 A N 4.213 127.059 122.820 0.043 0.000 1.884 49 A HA -0.106 4.214 4.320 0.000 0.000 0.219 49 A C 2.590 180.192 177.584 0.031 0.000 1.197 49 A CA 2.081 54.147 52.037 0.050 0.000 0.637 49 A CB -1.250 17.779 19.000 0.048 0.000 0.827 49 A HN 0.972 nan 8.150 nan 0.000 0.450 50 A N -0.064 122.763 122.820 0.011 0.000 1.873 50 A HA -0.268 4.052 4.320 0.000 0.000 0.218 50 A C 1.789 179.352 177.584 -0.035 0.000 1.193 50 A CA 2.152 54.183 52.037 -0.009 0.000 0.629 50 A CB -0.791 18.199 19.000 -0.017 0.000 0.826 50 A HN 0.524 nan 8.150 nan 0.000 0.447 51 D N -0.514 119.860 120.400 -0.043 0.000 2.144 51 D HA -0.122 4.518 4.640 0.000 0.000 0.199 51 D C 2.322 178.570 176.300 -0.088 0.000 0.984 51 D CA 2.074 56.032 54.000 -0.070 0.000 0.834 51 D CB -0.854 39.900 40.800 -0.077 0.000 0.955 51 D HN 0.663 nan 8.370 nan 0.000 0.465 52 T N -0.733 113.777 114.554 -0.072 0.000 2.746 52 T HA -0.204 4.146 4.350 0.000 0.000 0.267 52 T C 1.909 176.407 174.700 -0.336 0.000 1.039 52 T CA 1.548 63.566 62.100 -0.137 0.000 1.142 52 T CB -0.151 68.704 68.868 -0.022 0.000 0.866 52 T HN 0.045 nan 8.240 nan 0.000 0.444 53 E N 2.075 122.142 120.200 -0.221 0.000 2.028 53 E HA 0.117 4.467 4.350 0.000 0.000 0.190 53 E C 2.409 178.900 176.600 -0.182 0.000 0.984 53 E CA 1.292 57.555 56.400 -0.229 0.000 0.800 53 E CB -0.914 28.779 29.700 -0.011 0.000 0.758 53 E HN 0.552 nan 8.360 nan 0.000 0.448 54 A N 0.559 123.309 122.820 -0.115 0.000 1.851 54 A HA -0.192 4.128 4.320 0.000 0.000 0.216 54 A C 2.568 180.089 177.584 -0.106 0.000 1.195 54 A CA 1.906 53.887 52.037 -0.093 0.000 0.622 54 A CB -1.282 17.675 19.000 -0.071 0.000 0.831 54 A HN 0.271 nan 8.150 nan 0.000 0.444 55 V N -0.648 119.208 119.914 -0.097 0.000 2.594 55 V HA -0.178 3.942 4.120 0.000 0.000 0.253 55 V C 2.594 178.613 176.094 -0.125 0.000 1.069 55 V CA 2.706 64.963 62.300 -0.073 0.000 1.082 55 V CB -0.626 31.201 31.823 0.006 0.000 0.680 55 V HN 0.687 nan 8.190 nan 0.000 0.469 56 T N -1.147 113.296 114.554 -0.184 0.000 2.770 56 T HA -0.150 4.200 4.350 0.000 0.000 0.263 56 T C 1.813 176.421 174.700 -0.153 0.000 1.039 56 T CA 1.669 63.650 62.100 -0.199 0.000 1.142 56 T CB -0.018 68.632 68.868 -0.364 0.000 0.868 56 T HN 0.587 nan 8.240 nan 0.000 0.435 57 Q N 0.150 119.867 119.800 -0.139 0.000 1.990 57 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 57 Q C 2.380 178.315 176.000 -0.109 0.000 0.980 57 Q CA 1.307 57.045 55.803 -0.108 0.000 0.832 57 Q CB -0.448 28.241 28.738 -0.082 0.000 0.897 57 Q HN 0.337 nan 8.270 nan 0.000 0.427 58 L N 0.806 121.959 121.223 -0.116 0.000 2.034 58 L HA -0.257 4.083 4.340 0.000 0.000 0.217 58 L C 1.997 178.781 176.870 -0.143 0.000 1.077 58 L CA 1.757 56.518 54.840 -0.132 0.000 0.769 58 L CB -0.445 41.508 42.059 -0.177 0.000 0.890 58 L HN 0.169 nan 8.230 nan 0.000 0.435 59 I N -0.177 120.303 120.570 -0.150 0.000 2.333 59 I HA -0.057 4.113 4.170 0.000 0.000 0.246 59 I C 2.550 178.602 176.117 -0.109 0.000 1.106 59 I CA 1.347 62.566 61.300 -0.135 0.000 1.411 59 I CB -1.470 36.455 38.000 -0.125 0.000 1.082 59 I HN 0.309 nan 8.210 nan 0.000 0.420 60 G N -0.818 107.916 108.800 -0.110 0.000 2.469 60 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 60 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 60 G C 1.832 176.682 174.900 -0.083 0.000 1.136 60 G CA 1.336 46.372 45.100 -0.107 0.000 0.759 60 G HN 0.442 nan 8.290 nan 0.000 0.562 61 S N 0.727 116.379 115.700 -0.079 0.000 2.335 61 S HA -0.132 4.338 4.470 0.000 0.000 0.216 61 S C 2.328 176.900 174.600 -0.047 0.000 1.032 61 S CA 1.394 59.559 58.200 -0.059 0.000 1.000 61 S CB -0.458 62.705 63.200 -0.061 0.000 0.928 61 S HN 0.367 nan 8.310 nan 0.000 0.434 62 N N 1.456 120.118 118.700 -0.064 0.000 2.258 62 N HA -0.074 4.666 4.740 0.000 0.000 0.187 62 N C 1.716 177.208 175.510 -0.030 0.000 1.012 62 N CA 1.138 54.154 53.050 -0.056 0.000 0.870 62 N CB -0.407 38.026 38.487 -0.091 0.000 0.977 62 N HN 0.424 nan 8.380 nan 0.000 0.434 63 I N 1.247 121.794 120.570 -0.039 0.000 2.235 63 I HA -0.160 4.010 4.170 0.000 0.000 0.241 63 I C 2.416 178.563 176.117 0.051 0.000 1.085 63 I CA 0.739 62.035 61.300 -0.006 0.000 1.378 63 I CB -0.894 37.084 38.000 -0.038 0.000 1.076 63 I HN 0.228 nan 8.210 nan 0.000 0.415 64 E N 1.337 121.544 120.200 0.011 0.000 2.065 64 E HA -0.263 4.087 4.350 0.000 0.000 0.201 64 E C 2.394 179.019 176.600 0.042 0.000 1.016 64 E CA 1.817 58.227 56.400 0.016 0.000 0.818 64 E CB -0.154 29.540 29.700 -0.009 0.000 0.749 64 E HN 0.384 nan 8.360 nan 0.000 0.453 65 L N 0.344 121.591 121.223 0.040 0.000 1.956 65 L HA -0.285 4.055 4.340 0.000 0.000 0.216 65 L C 2.931 179.854 176.870 0.089 0.000 1.073 65 L CA 1.990 56.862 54.840 0.054 0.000 0.762 65 L CB -1.201 40.879 42.059 0.035 0.000 0.889 65 L HN 0.440 nan 8.230 nan 0.000 0.433 66 H N -0.201 118.860 119.070 -0.015 0.000 2.325 66 H HA -0.267 4.289 4.556 0.000 0.000 0.293 66 H C 2.517 177.874 175.328 0.048 0.000 1.106 66 H CA 2.344 58.382 56.048 -0.017 0.000 1.247 66 H CB 0.123 29.857 29.762 -0.046 0.000 1.359 66 H HN 0.366 nan 8.280 nan 0.000 0.488 67 S N -0.189 115.559 115.700 0.080 0.000 2.353 67 S HA -0.138 4.332 4.470 0.000 0.000 0.222 67 S C 2.357 176.962 174.600 0.008 0.000 1.035 67 S CA 1.312 59.530 58.200 0.029 0.000 1.025 67 S CB -0.398 62.837 63.200 0.058 0.000 0.902 67 S HN 0.283 nan 8.310 nan 0.000 0.440 68 L N 0.651 121.894 121.223 0.034 0.000 2.013 68 L HA -0.069 4.271 4.340 0.000 0.000 0.212 68 L C 2.318 179.211 176.870 0.039 0.000 1.073 68 L CA 1.969 56.827 54.840 0.030 0.000 0.753 68 L CB -1.542 40.539 42.059 0.038 0.000 0.890 68 L HN 0.573 nan 8.230 nan 0.000 0.432 69 Y N 0.034 120.280 120.300 -0.090 0.000 2.574 69 Y HA -0.150 4.400 4.550 0.000 0.000 0.294 69 Y C 2.037 177.852 175.900 -0.141 0.000 1.142 69 Y CA 1.457 59.494 58.100 -0.106 0.000 1.314 69 Y CB -0.089 38.304 38.460 -0.113 0.000 0.991 69 Y HN 0.377 nan 8.280 nan 0.000 0.555 70 T N -5.335 109.230 114.554 0.018 0.000 3.091 70 T HA 0.180 4.530 4.350 0.000 0.000 0.277 70 T C 0.690 175.366 174.700 -0.039 0.000 0.996 70 T CA 0.323 62.403 62.100 -0.034 0.000 0.897 70 T CB -0.449 68.349 68.868 -0.116 0.000 1.109 70 T HN 0.070 nan 8.240 nan 0.000 0.534 71 S N 1.217 116.897 115.700 -0.034 0.000 3.462 71 S HA -0.184 4.286 4.470 0.000 0.000 0.370 71 S C 0.178 174.773 174.600 -0.008 0.000 1.028 71 S CA 0.671 58.858 58.200 -0.023 0.000 1.119 71 S CB -1.257 61.923 63.200 -0.034 0.000 0.906 71 S HN 0.758 nan 8.310 nan 0.000 0.471 72 R N 0.193 120.693 120.500 -0.001 0.000 2.837 72 R HA 0.415 4.755 4.340 0.000 0.000 0.271 72 R C -0.583 175.737 176.300 0.033 0.000 0.993 72 R CA -1.025 55.085 56.100 0.016 0.000 0.931 72 R CB 0.998 31.310 30.300 0.020 0.000 1.206 72 R HN 0.140 nan 8.270 nan 0.000 0.474 73 E N 2.170 122.395 120.200 0.042 0.000 2.354 73 E HA 0.181 4.531 4.350 0.000 0.000 0.269 73 E C -2.119 174.522 176.600 0.069 0.000 1.036 73 E CA -1.621 54.811 56.400 0.052 0.000 0.876 73 E CB 0.658 30.390 29.700 0.053 0.000 1.009 73 E HN 0.257 nan 8.360 nan 0.000 0.416 74 P HA 0.113 nan 4.420 nan 0.000 0.271 74 P C -0.446 176.900 177.300 0.076 0.000 1.233 74 P CA 0.076 63.230 63.100 0.089 0.000 0.789 74 P CB 0.640 32.381 31.700 0.069 0.000 0.951 75 R N 0.409 120.945 120.500 0.061 0.000 2.670 75 R HA 0.312 4.652 4.340 0.000 0.000 0.289 75 R C 0.983 177.292 176.300 0.016 0.000 0.965 75 R CA -0.857 55.267 56.100 0.039 0.000 0.899 75 R CB 1.494 31.806 30.300 0.019 0.000 1.173 75 R HN 0.131 nan 8.270 nan 0.000 0.456 76 V N 2.267 122.194 119.914 0.023 0.000 2.287 76 V HA -0.244 3.876 4.120 0.000 0.000 0.248 76 V C 2.300 178.419 176.094 0.042 0.000 1.053 76 V CA 2.315 64.658 62.300 0.071 0.000 1.027 76 V CB -0.440 31.472 31.823 0.148 0.000 0.646 76 V HN 0.793 nan 8.190 nan 0.000 0.447 77 V N -1.642 118.246 119.914 -0.043 0.000 2.660 77 V HA -0.235 3.885 4.120 0.000 0.000 0.257 77 V C 2.147 178.167 176.094 -0.124 0.000 1.088 77 V CA 2.361 64.586 62.300 -0.126 0.000 1.106 77 V CB -1.033 30.698 31.823 -0.154 0.000 0.686 77 V HN 0.498 nan 8.190 nan 0.000 0.481 78 S N 1.210 116.855 115.700 -0.091 0.000 2.335 78 S HA 0.086 4.556 4.470 0.000 0.000 0.217 78 S C 2.362 176.893 174.600 -0.116 0.000 1.032 78 S CA 1.400 59.525 58.200 -0.124 0.000 0.985 78 S CB -0.751 62.365 63.200 -0.140 0.000 0.896 78 S HN 0.934 nan 8.310 nan 0.000 0.445 79 A N 1.729 124.506 122.820 -0.073 0.000 1.903 79 A HA -0.155 4.165 4.320 0.000 0.000 0.219 79 A C 2.139 179.691 177.584 -0.054 0.000 1.191 79 A CA 1.722 53.726 52.037 -0.055 0.000 0.638 79 A CB -0.962 18.031 19.000 -0.011 0.000 0.823 79 A HN 0.382 nan 8.150 nan 0.000 0.451 80 L N -0.792 120.398 121.223 -0.055 0.000 1.944 80 L HA -0.243 4.097 4.340 0.000 0.000 0.218 80 L C 2.560 179.358 176.870 -0.119 0.000 1.075 80 L CA 2.790 57.568 54.840 -0.102 0.000 0.767 80 L CB -0.856 41.047 42.059 -0.260 0.000 0.890 80 L HN 0.445 nan 8.230 nan 0.000 0.434 81 Q N -1.127 118.586 119.800 -0.145 0.000 2.152 81 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 81 Q C 2.143 178.091 176.000 -0.086 0.000 0.985 81 Q CA 2.380 58.108 55.803 -0.125 0.000 0.863 81 Q CB -0.240 28.419 28.738 -0.132 0.000 0.904 81 Q HN 0.546 nan 8.270 nan 0.000 0.422 82 M N -0.960 118.586 119.600 -0.091 0.000 2.086 82 M HA -0.189 4.291 4.480 0.000 0.000 0.261 82 M C 1.976 178.262 176.300 -0.024 0.000 1.067 82 M CA 1.329 56.583 55.300 -0.076 0.000 1.116 82 M CB -0.365 32.168 32.600 -0.112 0.000 1.348 82 M HN 0.238 nan 8.290 nan 0.000 0.407 83 L N 0.463 121.673 121.223 -0.021 0.000 1.994 83 L HA -0.241 4.099 4.340 0.000 0.000 0.208 83 L C 2.630 179.538 176.870 0.064 0.000 1.071 83 L CA 1.725 56.580 54.840 0.025 0.000 0.745 83 L CB -0.773 41.288 42.059 0.004 0.000 0.892 83 L HN 0.317 nan 8.230 nan 0.000 0.431 84 K N 0.167 120.579 120.400 0.020 0.000 2.009 84 K HA -0.260 4.060 4.320 0.000 0.000 0.210 84 K C 1.942 178.591 176.600 0.081 0.000 1.049 84 K CA 1.858 58.167 56.287 0.037 0.000 0.929 84 K CB -0.479 32.011 32.500 -0.017 0.000 0.714 84 K HN 0.321 nan 8.250 nan 0.000 0.440 85 Q N -0.530 119.298 119.800 0.048 0.000 2.181 85 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 85 Q C 2.155 178.238 176.000 0.140 0.000 0.980 85 Q CA 1.806 57.649 55.803 0.067 0.000 0.862 85 Q CB -0.305 28.439 28.738 0.010 0.000 0.905 85 Q HN 0.583 nan 8.270 nan 0.000 0.429 86 H N 0.893 119.990 119.070 0.045 0.000 2.299 86 H HA -0.034 4.522 4.556 0.000 0.000 0.302 86 H C 1.868 177.280 175.328 0.140 0.000 1.078 86 H CA 1.459 57.552 56.048 0.076 0.000 1.323 86 H CB -0.201 29.604 29.762 0.072 0.000 1.381 86 H HN 0.082 nan 8.280 nan 0.000 0.498 87 L N -0.886 120.388 121.223 0.085 0.000 1.989 87 L HA -0.185 4.155 4.340 0.000 0.000 0.211 87 L C 2.371 179.249 176.870 0.012 0.000 1.071 87 L CA 1.679 56.526 54.840 0.012 0.000 0.749 87 L CB -0.710 41.358 42.059 0.015 0.000 0.890 87 L HN 0.277 nan 8.230 nan 0.000 0.431 88 F N 1.110 121.027 119.950 -0.055 0.000 2.161 88 F HA -0.296 4.231 4.527 0.000 0.000 0.300 88 F C 2.632 178.370 175.800 -0.103 0.000 1.089 88 F CA 1.889 59.855 58.000 -0.057 0.000 1.282 88 F CB -0.147 38.830 39.000 -0.037 0.000 1.010 88 F HN -0.086 nan 8.300 nan 0.000 0.485 89 K N -0.556 119.828 120.400 -0.026 0.000 2.074 89 K HA -0.251 4.069 4.320 0.000 0.000 0.209 89 K C 1.131 177.451 176.600 -0.465 0.000 1.048 89 K CA 1.786 57.923 56.287 -0.249 0.000 0.926 89 K CB -0.526 31.767 32.500 -0.344 0.000 0.713 89 K HN 0.354 nan 8.250 nan 0.000 0.444 90 Y N 2.398 122.557 120.300 -0.236 0.000 2.506 90 Y HA 0.057 4.607 4.550 0.000 0.000 0.333 90 Y C 0.224 176.020 175.900 -0.174 0.000 1.177 90 Y CA -0.249 57.727 58.100 -0.208 0.000 1.292 90 Y CB -0.625 37.689 38.460 -0.244 0.000 1.124 90 Y HN 0.124 nan 8.280 nan 0.000 0.507 94 H N 0.273 119.214 119.070 -0.215 0.000 2.546 94 H HA 0.200 4.756 4.556 0.000 0.000 0.277 94 H C 0.679 175.906 175.328 -0.168 0.000 1.004 94 H CA 0.509 56.470 56.048 -0.145 0.000 1.231 94 H CB 0.826 30.532 29.762 -0.093 0.000 1.382 94 H HN 0.245 nan 8.280 nan 0.000 0.580 95 I N 2.080 122.575 120.570 -0.126 0.000 2.269 95 I HA 0.045 4.215 4.170 0.000 0.000 0.293 95 I C 0.896 176.904 176.117 -0.182 0.000 1.106 95 I CA -0.309 60.888 61.300 -0.172 0.000 1.248 95 I CB 1.062 38.930 38.000 -0.220 0.000 1.444 95 I HN 0.065 nan 8.210 nan 0.000 0.497 96 G N 6.155 114.883 108.800 -0.120 0.000 2.990 96 G HA2 0.262 4.222 3.960 0.000 0.000 0.256 96 G HA3 0.262 4.222 3.960 0.000 0.000 0.256 96 G C 0.387 175.205 174.900 -0.137 0.000 0.798 96 G CA -0.186 44.856 45.100 -0.096 0.000 2.012 96 G HN 0.671 nan 8.290 nan 0.000 0.598 97 A N 1.168 123.811 122.820 -0.295 0.000 2.287 97 A HA 0.719 5.039 4.320 0.000 0.000 0.317 97 A C -1.265 176.074 177.584 -0.407 0.000 1.220 97 A CA -0.689 51.217 52.037 -0.220 0.000 0.835 97 A CB 0.886 19.802 19.000 -0.140 0.000 1.180 97 A HN 0.398 nan 8.150 nan 0.000 0.500 98 Y N 2.467 122.761 120.300 -0.010 0.000 2.345 98 Y HA 0.565 5.115 4.550 0.000 0.000 0.331 98 Y C -0.242 175.634 175.900 -0.041 0.000 0.959 98 Y CA -0.342 57.729 58.100 -0.049 0.000 1.204 98 Y CB 1.567 39.994 38.460 -0.054 0.000 1.135 98 Y HN 0.544 nan 8.280 nan 0.000 0.477 99 L N 4.611 125.851 121.223 0.029 0.000 2.354 99 L HA 0.631 4.971 4.340 0.000 0.000 0.269 99 L C -0.707 176.196 176.870 0.055 0.000 1.005 99 L CA -0.796 54.074 54.840 0.050 0.000 0.819 99 L CB 2.470 44.548 42.059 0.031 0.000 1.311 99 L HN 0.515 nan 8.230 nan 0.000 0.423 100 I N 2.869 123.491 120.570 0.087 0.000 2.382 100 I HA 0.386 4.556 4.170 0.000 0.000 0.285 100 I C -0.884 175.309 176.117 0.126 0.000 1.007 100 I CA -0.592 60.765 61.300 0.095 0.000 1.142 100 I CB 2.025 40.078 38.000 0.088 0.000 1.289 100 I HN 0.224 nan 8.210 nan 0.000 0.453 101 V N 6.955 126.957 119.914 0.147 0.000 2.495 101 V HA 0.926 5.046 4.120 0.000 0.000 0.298 101 V C -0.341 175.847 176.094 0.157 0.000 1.031 101 V CA 0.015 62.414 62.300 0.164 0.000 0.871 101 V CB 1.549 33.472 31.823 0.167 0.000 0.988 101 V HN 0.850 nan 8.190 nan 0.000 0.432 102 A N 4.360 127.267 122.820 0.145 0.000 2.533 102 A HA 1.096 5.416 4.320 0.000 0.000 0.293 102 A C -0.050 177.623 177.584 0.149 0.000 1.228 102 A CA -0.219 51.876 52.037 0.096 0.000 0.689 102 A CB 1.578 20.615 19.000 0.061 0.000 1.303 102 A HN 2.285 nan 8.150 nan 0.000 0.444 103 G N -2.244 106.629 108.800 0.123 0.000 2.356 103 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 103 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 103 G C -0.937 174.038 174.900 0.124 0.000 1.331 103 G CA 0.430 45.624 45.100 0.156 0.000 0.905 103 G HN 2.171 nan 8.290 nan 0.000 0.587 104 V N -2.360 117.627 119.914 0.121 0.000 3.046 104 V HA 0.866 4.986 4.120 0.000 0.000 0.316 104 V C -1.535 174.629 176.094 0.116 0.000 1.104 104 V CA -1.708 60.645 62.300 0.089 0.000 1.006 104 V CB 1.634 33.477 31.823 0.035 0.000 1.058 104 V HN 0.511 nan 8.190 nan 0.000 0.440 105 P HA -0.084 nan 4.420 nan 0.000 0.219 105 P C 1.413 178.758 177.300 0.076 0.000 1.146 105 P CA 2.139 65.279 63.100 0.066 0.000 0.808 105 P CB 0.003 31.738 31.700 0.060 0.000 0.779 106 T N -5.326 109.301 114.554 0.122 0.000 3.081 106 T HA 0.452 4.802 4.350 0.000 0.000 0.255 106 T C 0.974 175.742 174.700 0.114 0.000 1.113 106 T CA 0.360 62.545 62.100 0.143 0.000 1.082 106 T CB 0.071 69.061 68.868 0.203 0.000 0.939 106 T HN 0.277 nan 8.240 nan 0.000 0.506 107 G N 1.244 110.077 108.800 0.056 0.000 2.278 107 G HA2 0.314 4.274 3.960 0.000 0.000 0.265 107 G HA3 0.314 4.274 3.960 0.000 0.000 0.265 107 G C -0.848 173.872 174.900 -0.301 0.000 1.329 107 G CA -0.446 44.578 45.100 -0.127 0.000 1.017 107 G HN 0.884 nan 8.290 nan 0.000 0.472 108 S N -0.289 115.110 115.700 -0.501 0.000 2.654 108 S HA 0.900 5.370 4.470 0.000 0.000 0.283 108 S C -0.578 173.472 174.600 -0.916 0.000 1.180 108 S CA -0.570 57.333 58.200 -0.495 0.000 1.021 108 S CB 1.778 64.771 63.200 -0.346 0.000 1.018 108 S HN 0.951 nan 8.310 nan 0.000 0.532 109 H N -0.155 118.797 119.070 -0.196 0.000 3.046 109 H HA 0.650 5.206 4.556 0.000 0.000 0.361 109 H C -1.678 173.355 175.328 -0.492 0.000 1.235 109 H CA -0.715 55.100 56.048 -0.390 0.000 1.146 109 H CB 1.740 31.295 29.762 -0.345 0.000 1.859 109 H HN 0.578 nan 8.280 nan 0.000 0.548 110 L N 2.335 123.137 121.223 -0.702 0.000 2.505 110 L HA 0.572 4.912 4.340 0.000 0.000 0.266 110 L C -1.979 174.454 176.870 -0.728 0.000 0.954 110 L CA -0.348 54.184 54.840 -0.513 0.000 0.852 110 L CB 1.240 43.148 42.059 -0.252 0.000 1.282 110 L HN 0.427 nan 8.230 nan 0.000 0.403 111 F N 1.121 121.092 119.950 0.034 0.000 2.715 111 F HA 0.839 5.366 4.527 0.000 0.000 0.318 111 F C -0.094 175.715 175.800 0.015 0.000 1.141 111 F CA -0.428 57.581 58.000 0.016 0.000 0.950 111 F CB 2.076 41.084 39.000 0.012 0.000 1.374 111 F HN 0.470 nan 8.300 nan 0.000 0.477 112 S N 0.460 116.303 115.700 0.239 0.000 2.569 112 S HA 0.913 5.383 4.470 0.000 0.000 0.280 112 S C -1.383 173.268 174.600 0.085 0.000 1.111 112 S CA -0.666 57.599 58.200 0.109 0.000 0.887 112 S CB 1.906 65.135 63.200 0.048 0.000 1.095 112 S HN 0.539 nan 8.310 nan 0.000 0.476 113 I N 2.485 123.066 120.570 0.020 0.000 2.534 113 I HA 0.384 4.554 4.170 0.000 0.000 0.288 113 I C -0.518 175.578 176.117 -0.034 0.000 1.077 113 I CA -0.619 60.698 61.300 0.028 0.000 1.051 113 I CB 1.950 39.964 38.000 0.024 0.000 1.234 113 I HN 0.667 nan 8.210 nan 0.000 0.425 114 H N 3.858 122.975 119.070 0.080 0.000 2.472 114 H HA 0.295 4.851 4.556 0.000 0.000 0.335 114 H C 0.754 176.021 175.328 -0.102 0.000 1.136 114 H CA -0.323 55.780 56.048 0.092 0.000 1.264 114 H CB 2.269 32.159 29.762 0.213 0.000 1.486 114 H HN 0.799 nan 8.280 nan 0.000 0.517 115 A N 2.275 124.866 122.820 -0.380 0.000 2.245 115 A HA -0.183 4.137 4.320 0.000 0.000 0.217 115 A C 1.395 178.852 177.584 -0.212 0.000 1.171 115 A CA 1.285 53.074 52.037 -0.414 0.000 0.688 115 A CB -0.617 17.925 19.000 -0.763 0.000 0.781 115 A HN 0.717 nan 8.150 nan 0.000 0.479 116 H N -1.609 117.439 119.070 -0.036 0.000 2.553 116 H HA 0.221 4.777 4.556 0.000 0.000 0.265 116 H C 1.476 176.859 175.328 0.093 0.000 0.964 116 H CA 0.694 56.737 56.048 -0.009 0.000 1.156 116 H CB 0.349 30.115 29.762 0.008 0.000 1.411 116 H HN 0.652 nan 8.280 nan 0.000 0.558 117 G N 1.802 110.722 108.800 0.200 0.000 2.167 117 G HA2 -0.244 3.716 3.960 0.000 0.000 0.194 117 G HA3 -0.244 3.716 3.960 0.000 0.000 0.194 117 G C -0.055 174.958 174.900 0.189 0.000 1.027 117 G CA 0.282 45.513 45.100 0.219 0.000 0.717 117 G HN 0.431 nan 8.290 nan 0.000 0.501 118 S N -0.345 115.464 115.700 0.182 0.000 2.501 118 S HA 0.884 5.354 4.470 0.000 0.000 0.301 118 S C 0.021 174.700 174.600 0.131 0.000 1.096 118 S CA 0.209 58.485 58.200 0.126 0.000 1.063 118 S CB 2.466 65.730 63.200 0.106 0.000 1.042 118 S HN 1.366 nan 8.310 nan 0.000 0.494 119 T N -0.472 114.119 114.554 0.062 0.000 2.932 119 T HA 0.755 5.105 4.350 0.000 0.000 0.289 119 T C -1.394 173.346 174.700 0.066 0.000 1.039 119 T CA -0.781 61.347 62.100 0.046 0.000 1.024 119 T CB 1.495 70.319 68.868 -0.072 0.000 1.090 119 T HN 0.640 nan 8.240 nan 0.000 0.496 120 D N -0.114 120.349 120.400 0.105 0.000 2.596 120 D HA 0.586 5.226 4.640 0.000 0.000 0.234 120 D C -1.249 175.168 176.300 0.194 0.000 1.181 120 D CA -0.407 53.662 54.000 0.116 0.000 0.856 120 D CB 2.804 43.671 40.800 0.111 0.000 1.498 120 D HN 0.573 nan 8.370 nan 0.000 0.446 121 V N -0.804 119.217 119.914 0.178 0.000 3.007 121 V HA 0.956 5.076 4.120 0.000 0.000 0.311 121 V C -0.655 175.471 176.094 0.053 0.000 1.120 121 V CA 0.034 62.465 62.300 0.218 0.000 0.980 121 V CB 1.771 33.809 31.823 0.360 0.000 1.033 121 V HN 0.812 nan 8.190 nan 0.000 0.429 122 G N 3.064 111.837 108.800 -0.044 0.000 2.349 122 G HA2 0.302 4.262 3.960 0.000 0.000 0.294 122 G HA3 0.302 4.262 3.960 0.000 0.000 0.294 122 G C -1.209 173.634 174.900 -0.095 0.000 1.380 122 G CA -0.044 45.030 45.100 -0.044 0.000 0.811 122 G HN 0.711 nan 8.290 nan 0.000 0.519 123 Y N -0.218 120.147 120.300 0.107 0.000 2.523 123 Y HA 0.322 4.872 4.550 0.000 0.000 0.279 123 Y C 0.528 176.612 175.900 0.306 0.000 1.139 123 Y CA 0.595 58.827 58.100 0.219 0.000 1.296 123 Y CB 0.246 38.903 38.460 0.329 0.000 1.045 123 Y HN 0.565 nan 8.280 nan 0.000 0.538 124 Y N -2.127 118.153 120.300 -0.033 0.000 2.480 124 Y HA 0.713 5.263 4.550 0.000 0.000 0.329 124 Y C -1.862 174.009 175.900 -0.048 0.000 1.127 124 Y CA -2.969 55.107 58.100 -0.040 0.000 1.037 124 Y CB 0.425 38.776 38.460 -0.181 0.000 1.320 124 Y HN -0.184 nan 8.280 nan 0.000 0.446 125 L N 2.848 124.044 121.223 -0.045 0.000 2.568 125 L HA 0.906 5.246 4.340 0.000 0.000 0.257 125 L C -0.732 176.126 176.870 -0.021 0.000 1.024 125 L CA -0.943 53.825 54.840 -0.119 0.000 0.854 125 L CB 2.706 44.727 42.059 -0.063 0.000 1.460 125 L HN 0.974 nan 8.230 nan 0.000 0.409 126 S N 0.696 116.378 115.700 -0.031 0.000 2.565 126 S HA 0.898 5.368 4.470 0.000 0.000 0.269 126 S C -1.609 172.984 174.600 -0.011 0.000 1.153 126 S CA -0.719 57.483 58.200 0.003 0.000 0.835 126 S CB 2.063 65.273 63.200 0.016 0.000 1.122 126 S HN 0.575 nan 8.310 nan 0.000 0.462 127 L N 0.643 121.863 121.223 -0.005 0.000 2.622 127 L HA 0.859 5.199 4.340 0.000 0.000 0.258 127 L C 0.225 177.079 176.870 -0.026 0.000 0.996 127 L CA -0.023 54.801 54.840 -0.026 0.000 0.858 127 L CB 2.117 44.154 42.059 -0.036 0.000 1.449 127 L HN 1.520 nan 8.230 nan 0.000 0.411 128 G N 0.124 108.885 108.800 -0.065 0.000 2.408 128 G HA2 -0.077 3.883 3.960 0.000 0.000 0.682 128 G HA3 -0.077 3.883 3.960 0.000 0.000 0.682 128 G C 0.311 175.175 174.900 -0.059 0.000 1.303 128 G CA -0.118 44.945 45.100 -0.062 0.000 0.966 128 G HN 0.879 nan 8.290 nan 0.000 0.560 129 S N -1.171 114.500 115.700 -0.048 0.000 2.469 129 S HA 0.137 4.607 4.470 0.000 0.000 0.238 129 S C 2.113 176.700 174.600 -0.021 0.000 0.998 129 S CA 1.936 60.114 58.200 -0.036 0.000 0.957 129 S CB 0.047 63.232 63.200 -0.026 0.000 0.764 129 S HN 2.072 nan 8.310 nan 0.000 0.514 130 G N 0.578 109.367 108.800 -0.018 0.000 3.189 130 G HA2 0.148 4.108 3.960 0.000 0.000 0.225 130 G HA3 0.148 4.108 3.960 0.000 0.000 0.225 130 G C 1.097 175.995 174.900 -0.005 0.000 1.159 130 G CA 0.333 45.427 45.100 -0.010 0.000 0.763 130 G HN 0.484 nan 8.290 nan 0.000 0.549 131 S N 0.490 116.182 115.700 -0.012 0.000 2.369 131 S HA -0.185 4.285 4.470 0.000 0.000 0.225 131 S C 2.394 176.995 174.600 0.001 0.000 1.043 131 S CA 1.408 59.603 58.200 -0.008 0.000 1.074 131 S CB -0.184 63.004 63.200 -0.019 0.000 0.962 131 S HN 0.167 nan 8.310 nan 0.000 0.433 132 L N 1.630 122.853 121.223 -0.000 0.000 2.079 132 L HA -0.024 4.316 4.340 0.000 0.000 0.210 132 L C 2.724 179.604 176.870 0.016 0.000 1.081 132 L CA 1.874 56.717 54.840 0.006 0.000 0.752 132 L CB -1.455 40.606 42.059 0.004 0.000 0.896 132 L HN 0.413 nan 8.230 nan 0.000 0.433 133 A N -0.609 122.223 122.820 0.020 0.000 1.845 133 A HA -0.142 4.178 4.320 0.000 0.000 0.215 133 A C 2.512 180.119 177.584 0.037 0.000 1.195 133 A CA 2.035 54.091 52.037 0.032 0.000 0.616 133 A CB -1.129 17.894 19.000 0.038 0.000 0.832 133 A HN 0.378 nan 8.150 nan 0.000 0.443 134 A N -1.019 121.822 122.820 0.035 0.000 1.851 134 A HA -0.206 4.114 4.320 0.000 0.000 0.216 134 A C 2.185 179.805 177.584 0.060 0.000 1.195 134 A CA 2.708 54.775 52.037 0.050 0.000 0.622 134 A CB -0.696 18.331 19.000 0.046 0.000 0.831 134 A HN 0.634 nan 8.150 nan 0.000 0.444 135 M N 0.421 120.051 119.600 0.049 0.000 2.192 135 M HA -0.214 4.266 4.480 0.000 0.000 0.256 135 M C 1.980 178.318 176.300 0.062 0.000 1.076 135 M CA 1.636 56.970 55.300 0.057 0.000 1.075 135 M CB -0.869 31.741 32.600 0.017 0.000 1.368 135 M HN 0.457 nan 8.290 nan 0.000 0.406 136 A N -1.154 121.688 122.820 0.037 0.000 1.845 136 A HA -0.106 4.214 4.320 0.000 0.000 0.215 136 A C 2.171 179.750 177.584 -0.008 0.000 1.195 136 A CA 2.123 54.170 52.037 0.016 0.000 0.616 136 A CB -1.262 17.746 19.000 0.012 0.000 0.832 136 A HN 0.366 nan 8.150 nan 0.000 0.443 137 V N 0.475 120.390 119.914 0.002 0.000 2.282 137 V HA -0.311 3.809 4.120 0.000 0.000 0.249 137 V C 2.608 178.697 176.094 -0.008 0.000 1.057 137 V CA 2.119 64.399 62.300 -0.035 0.000 1.032 137 V CB -0.977 30.883 31.823 0.061 0.000 0.645 137 V HN 0.559 nan 8.190 nan 0.000 0.447 138 L N -0.369 120.915 121.223 0.101 0.000 1.989 138 L HA -0.185 4.155 4.340 0.000 0.000 0.211 138 L C 2.720 179.666 176.870 0.125 0.000 1.071 138 L CA 1.691 56.639 54.840 0.180 0.000 0.749 138 L CB -0.836 41.430 42.059 0.344 0.000 0.890 138 L HN 0.328 nan 8.230 nan 0.000 0.431 139 E N -0.012 120.272 120.200 0.140 0.000 2.265 139 E HA -0.141 4.210 4.350 0.000 0.000 0.196 139 E C 2.247 178.861 176.600 0.024 0.000 0.996 139 E CA 1.255 57.719 56.400 0.105 0.000 0.832 139 E CB -0.058 29.702 29.700 0.100 0.000 0.756 139 E HN 0.479 nan 8.360 nan 0.000 0.491 140 S N -0.105 115.545 115.700 -0.082 0.000 2.458 140 S HA -0.014 4.456 4.470 0.000 0.000 0.223 140 S C 1.224 175.712 174.600 -0.187 0.000 1.019 140 S CA 0.462 58.522 58.200 -0.233 0.000 0.937 140 S CB 0.095 62.984 63.200 -0.519 0.000 0.788 140 S HN 0.320 nan 8.310 nan 0.000 0.511 141 H N -2.108 117.019 119.070 0.094 0.000 3.058 141 H HA 0.281 4.837 4.556 0.000 0.000 0.266 141 H C -0.244 175.136 175.328 0.087 0.000 1.135 141 H CA -1.069 55.024 56.048 0.074 0.000 1.174 141 H CB -0.166 29.631 29.762 0.059 0.000 1.581 141 H HN 0.389 nan 8.280 nan 0.000 0.553 142 W N 3.665 124.955 121.300 -0.016 0.000 2.161 142 W HA 0.366 5.026 4.660 0.000 0.000 0.344 142 W C -0.030 176.421 176.519 -0.114 0.000 1.262 142 W CA 0.138 57.410 57.345 -0.123 0.000 1.270 142 W CB 0.688 29.926 29.460 -0.369 0.000 1.126 142 W HN 0.051 nan 8.180 nan 0.000 0.598 143 K N 2.221 122.088 120.400 -0.889 0.000 2.642 143 K HA 0.292 4.612 4.320 0.000 0.000 0.290 143 K C -1.437 174.121 176.600 -1.737 0.000 1.006 143 K CA -1.081 54.662 56.287 -0.907 0.000 0.869 143 K CB 1.361 33.610 32.500 -0.419 0.000 1.499 143 K HN 0.573 nan 8.250 nan 0.000 0.403 144 Q N 0.410 119.543 119.800 -1.111 0.000 2.382 144 Q HA 0.131 4.471 4.340 0.000 0.000 0.229 144 Q C -0.789 174.933 176.000 -0.464 0.000 1.006 144 Q CA 0.447 55.769 55.803 -0.802 0.000 0.916 144 Q CB 0.524 29.031 28.738 -0.385 0.000 1.235 144 Q HN 0.676 nan 8.270 nan 0.000 0.512 145 D N 0.913 121.146 120.400 -0.279 0.000 2.739 145 D HA -0.173 4.467 4.640 0.000 0.000 0.240 145 D C -1.122 175.099 176.300 -0.132 0.000 1.114 145 D CA 0.632 54.545 54.000 -0.145 0.000 0.695 145 D CB -1.449 39.279 40.800 -0.120 0.000 1.078 145 D HN 0.395 nan 8.370 nan 0.000 0.434 146 L N 0.442 121.589 121.223 -0.127 0.000 2.371 146 L HA 0.320 4.660 4.340 0.000 0.000 0.272 146 L C 1.848 178.742 176.870 0.040 0.000 1.124 146 L CA -0.165 54.623 54.840 -0.087 0.000 0.816 146 L CB 0.961 42.960 42.059 -0.099 0.000 1.129 146 L HN 0.112 nan 8.230 nan 0.000 0.448 147 T N -1.463 113.081 114.554 -0.016 0.000 2.814 147 T HA 0.156 4.506 4.350 0.000 0.000 0.284 147 T C 1.000 175.599 174.700 -0.169 0.000 0.998 147 T CA -0.560 61.540 62.100 0.000 0.000 0.935 147 T CB 1.078 69.925 68.868 -0.036 0.000 1.167 147 T HN 0.680 nan 8.240 nan 0.000 0.545 148 K N -0.018 120.216 120.400 -0.278 0.000 2.057 148 K HA -0.148 4.172 4.320 0.000 0.000 0.207 148 K C 1.954 178.316 176.600 -0.397 0.000 1.049 148 K CA 1.660 57.557 56.287 -0.649 0.000 0.931 148 K CB -0.178 32.099 32.500 -0.372 0.000 0.714 148 K HN 0.634 nan 8.250 nan 0.000 0.440 149 E N 0.547 120.623 120.200 -0.207 0.000 2.158 149 E HA -0.077 4.273 4.350 0.000 0.000 0.191 149 E C 1.688 178.229 176.600 -0.099 0.000 0.982 149 E CA 0.968 57.291 56.400 -0.127 0.000 0.823 149 E CB 0.194 29.848 29.700 -0.077 0.000 0.766 149 E HN 0.366 nan 8.360 nan 0.000 0.468 150 E N 0.295 120.432 120.200 -0.105 0.000 2.072 150 E HA -0.115 4.235 4.350 0.000 0.000 0.190 150 E C 2.046 178.604 176.600 -0.069 0.000 0.982 150 E CA 0.854 57.206 56.400 -0.079 0.000 0.803 150 E CB -0.118 29.531 29.700 -0.085 0.000 0.755 150 E HN 0.243 nan 8.360 nan 0.000 0.453 151 A N 1.650 124.406 122.820 -0.107 0.000 1.858 151 A HA -0.195 4.125 4.320 0.000 0.000 0.216 151 A C 2.215 179.777 177.584 -0.037 0.000 1.190 151 A CA 1.178 53.178 52.037 -0.062 0.000 0.617 151 A CB -0.753 18.170 19.000 -0.129 0.000 0.827 151 A HN 0.137 nan 8.150 nan 0.000 0.443 152 I N -0.606 119.909 120.570 -0.092 0.000 2.194 152 I HA -0.317 3.853 4.170 0.000 0.000 0.246 152 I C 2.659 178.814 176.117 0.064 0.000 1.093 152 I CA 1.726 63.028 61.300 0.003 0.000 1.355 152 I CB -0.355 37.651 38.000 0.010 0.000 1.046 152 I HN 0.310 nan 8.210 nan 0.000 0.413 153 K N 0.745 121.164 120.400 0.031 0.000 2.009 153 K HA -0.225 4.095 4.320 0.000 0.000 0.210 153 K C 2.174 178.800 176.600 0.043 0.000 1.049 153 K CA 1.575 57.876 56.287 0.023 0.000 0.929 153 K CB -0.576 31.922 32.500 -0.004 0.000 0.714 153 K HN 0.119 nan 8.250 nan 0.000 0.440 154 L N 1.184 122.439 121.223 0.055 0.000 1.978 154 L HA -0.222 4.118 4.340 0.000 0.000 0.218 154 L C 2.308 179.250 176.870 0.120 0.000 1.075 154 L CA 2.483 57.386 54.840 0.105 0.000 0.767 154 L CB -1.092 41.047 42.059 0.132 0.000 0.890 154 L HN 0.234 nan 8.230 nan 0.000 0.434 155 A N -2.000 120.889 122.820 0.114 0.000 1.908 155 A HA -0.229 4.091 4.320 0.000 0.000 0.218 155 A C 2.486 180.119 177.584 0.082 0.000 1.181 155 A CA 2.088 54.193 52.037 0.114 0.000 0.627 155 A CB -1.106 17.961 19.000 0.113 0.000 0.818 155 A HN 0.546 nan 8.150 nan 0.000 0.445 156 S N -0.448 115.291 115.700 0.065 0.000 2.343 156 S HA -0.182 4.288 4.470 0.000 0.000 0.219 156 S C 1.763 176.369 174.600 0.011 0.000 1.033 156 S CA 1.594 59.802 58.200 0.014 0.000 1.014 156 S CB -0.523 62.651 63.200 -0.044 0.000 0.915 156 S HN 0.601 nan 8.310 nan 0.000 0.435 157 D N 1.379 121.802 120.400 0.039 0.000 2.154 157 D HA -0.168 4.472 4.640 0.000 0.000 0.190 157 D C 2.076 178.422 176.300 0.077 0.000 1.003 157 D CA 1.579 55.623 54.000 0.073 0.000 0.849 157 D CB -0.676 40.194 40.800 0.115 0.000 0.942 157 D HN 0.428 nan 8.370 nan 0.000 0.446 158 A N 0.560 123.430 122.820 0.084 0.000 1.917 158 A HA -0.198 4.122 4.320 0.000 0.000 0.219 158 A C 2.152 179.754 177.584 0.030 0.000 1.182 158 A CA 1.260 53.341 52.037 0.074 0.000 0.633 158 A CB -0.513 18.545 19.000 0.097 0.000 0.819 158 A HN 0.169 nan 8.150 nan 0.000 0.448 159 I N -0.169 120.402 120.570 0.002 0.000 2.202 159 I HA -0.232 3.938 4.170 0.000 0.000 0.242 159 I C 2.562 178.600 176.117 -0.130 0.000 1.091 159 I CA 1.324 62.593 61.300 -0.052 0.000 1.368 159 I CB -1.851 36.113 38.000 -0.060 0.000 1.058 159 I HN 0.459 nan 8.210 nan 0.000 0.410 160 Q N 0.613 120.329 119.800 -0.140 0.000 2.133 160 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 160 Q C 2.387 178.263 176.000 -0.207 0.000 0.991 160 Q CA 2.186 57.820 55.803 -0.281 0.000 0.867 160 Q CB -0.280 28.449 28.738 -0.015 0.000 0.911 160 Q HN 0.578 nan 8.270 nan 0.000 0.417 161 A N 0.927 123.755 122.820 0.014 0.000 1.873 161 A HA -0.198 4.122 4.320 0.000 0.000 0.218 161 A C 2.294 179.897 177.584 0.032 0.000 1.193 161 A CA 1.966 54.059 52.037 0.092 0.000 0.629 161 A CB -1.392 17.656 19.000 0.080 0.000 0.826 161 A HN 0.522 nan 8.150 nan 0.000 0.447 162 G N -0.188 108.591 108.800 -0.035 0.000 2.459 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 162 G C 1.555 176.404 174.900 -0.086 0.000 1.183 162 G CA 1.102 46.176 45.100 -0.044 0.000 0.776 162 G HN 0.474 nan 8.290 nan 0.000 0.552 163 I N -0.510 119.916 120.570 -0.240 0.000 2.091 163 I HA -0.277 3.893 4.170 0.000 0.000 0.239 163 I C 2.763 178.786 176.117 -0.157 0.000 1.061 163 I CA 1.723 62.807 61.300 -0.358 0.000 1.317 163 I CB -0.399 37.104 38.000 -0.828 0.000 1.031 163 I HN 0.365 nan 8.210 nan 0.000 0.401 164 W N 0.810 122.113 121.300 0.006 0.000 2.358 164 W HA -0.185 4.475 4.660 0.000 0.000 0.303 164 W C 1.930 178.453 176.519 0.006 0.000 1.208 164 W CA 0.667 58.015 57.345 0.005 0.000 1.274 164 W CB -0.496 28.967 29.460 0.005 0.000 1.138 164 W HN 0.201 nan 8.180 nan 0.000 0.515 165 N N -0.754 118.094 118.700 0.246 0.000 2.235 165 N HA 0.001 4.741 4.740 0.000 0.000 0.209 165 N C -0.825 174.734 175.510 0.082 0.000 1.122 165 N CA -0.048 53.087 53.050 0.142 0.000 0.845 165 N CB 0.308 38.868 38.487 0.121 0.000 1.004 165 N HN -0.105 nan 8.380 nan 0.000 0.499 166 D N 0.288 120.727 120.400 0.064 0.000 2.602 166 D HA 0.178 4.819 4.640 0.000 0.000 0.245 166 D C 0.708 177.023 176.300 0.025 0.000 1.325 166 D CA -0.525 53.495 54.000 0.032 0.000 0.952 166 D CB 1.207 42.014 40.800 0.011 0.000 1.317 166 D HN -0.125 nan 8.370 nan 0.000 0.577 167 L N 2.539 123.779 121.223 0.028 0.000 2.187 167 L HA 0.029 4.369 4.340 0.000 0.000 0.213 167 L C 2.223 179.100 176.870 0.012 0.000 1.100 167 L CA 1.430 56.285 54.840 0.025 0.000 0.765 167 L CB -0.175 41.898 42.059 0.024 0.000 0.904 167 L HN 0.540 nan 8.230 nan 0.000 0.437 168 G N -1.202 107.602 108.800 0.005 0.000 2.848 168 G HA2 0.040 4.000 3.960 0.000 0.000 0.208 168 G HA3 0.040 4.000 3.960 0.000 0.000 0.208 168 G C 0.385 175.280 174.900 -0.008 0.000 1.152 168 G CA 0.087 45.187 45.100 -0.000 0.000 0.789 168 G HN 0.315 nan 8.290 nan 0.000 0.531 169 S N -1.565 114.124 115.700 -0.018 0.000 2.599 169 S HA 0.871 5.341 4.470 0.000 0.000 0.287 169 S C 0.002 174.563 174.600 -0.064 0.000 1.105 169 S CA -0.104 58.071 58.200 -0.041 0.000 0.899 169 S CB 2.453 65.621 63.200 -0.054 0.000 1.100 169 S HN 0.752 nan 8.310 nan 0.000 0.482 170 G N -0.209 108.537 108.800 -0.091 0.000 2.320 170 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 170 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 170 G C -0.373 174.455 174.900 -0.120 0.000 1.306 170 G CA 0.261 45.288 45.100 -0.121 0.000 0.836 170 G HN 1.079 nan 8.290 nan 0.000 0.517 171 S N -1.076 114.554 115.700 -0.117 0.000 4.141 171 S HA -0.237 4.233 4.470 0.000 0.000 0.622 171 S C 0.738 175.269 174.600 -0.114 0.000 1.894 171 S CA 1.560 59.709 58.200 -0.086 0.000 4.238 171 S CB -1.534 61.639 63.200 -0.044 0.000 0.205 171 S HN 1.145 nan 8.310 nan 0.000 0.486 172 N N 0.578 119.230 118.700 -0.081 0.000 2.478 172 N HA 0.601 5.341 4.740 0.000 0.000 0.275 172 N C -1.218 174.243 175.510 -0.081 0.000 1.221 172 N CA -0.633 52.371 53.050 -0.076 0.000 0.979 172 N CB 0.968 39.429 38.487 -0.043 0.000 1.202 172 N HN 0.325 nan 8.380 nan 0.000 0.564 173 V N 0.745 120.619 119.914 -0.066 0.000 2.409 173 V HA 0.317 4.437 4.120 0.000 0.000 0.291 173 V C -0.913 175.185 176.094 0.007 0.000 1.020 173 V CA -0.757 61.517 62.300 -0.044 0.000 0.848 173 V CB 1.283 33.065 31.823 -0.070 0.000 0.990 173 V HN 0.577 nan 8.190 nan 0.000 0.430 174 D N 3.046 123.453 120.400 0.011 0.000 2.163 174 D HA 0.724 5.364 4.640 0.000 0.000 0.248 174 D C -0.546 175.777 176.300 0.039 0.000 1.035 174 D CA -0.037 53.967 54.000 0.007 0.000 0.872 174 D CB 2.316 43.128 40.800 0.020 0.000 1.183 174 D HN 0.323 nan 8.370 nan 0.000 0.445 175 V N 0.902 120.817 119.914 0.002 0.000 2.925 175 V HA 0.499 4.619 4.120 0.000 0.000 0.311 175 V C -0.672 175.377 176.094 -0.075 0.000 1.104 175 V CA -0.856 61.445 62.300 0.002 0.000 0.954 175 V CB 2.369 34.205 31.823 0.021 0.000 1.022 175 V HN 0.760 nan 8.190 nan 0.000 0.427 176 C N 4.145 123.403 119.300 -0.070 0.000 2.609 176 C HA 0.875 5.335 4.460 0.000 0.000 0.313 176 C C -0.922 173.987 174.990 -0.135 0.000 1.175 176 C CA -0.146 58.765 59.018 -0.179 0.000 1.434 176 C CB 0.909 28.483 27.740 -0.276 0.000 2.005 176 C HN 0.766 nan 8.230 nan 0.000 0.471 177 V N 6.974 126.789 119.914 -0.165 0.000 2.487 177 V HA 0.577 4.697 4.120 0.000 0.000 0.298 177 V C -0.231 175.849 176.094 -0.022 0.000 1.028 177 V CA -0.329 61.941 62.300 -0.051 0.000 0.860 177 V CB 1.593 33.377 31.823 -0.065 0.000 0.991 177 V HN 0.923 nan 8.190 nan 0.000 0.427 178 M N 4.075 123.726 119.600 0.085 0.000 2.085 178 M HA 0.504 4.984 4.480 0.000 0.000 0.309 178 M C -0.479 175.883 176.300 0.104 0.000 0.947 178 M CA -0.065 55.280 55.300 0.074 0.000 0.918 178 M CB 1.839 34.485 32.600 0.077 0.000 1.504 178 M HN 0.687 nan 8.290 nan 0.000 0.420 179 E N 1.950 122.206 120.200 0.093 0.000 2.212 179 E HA 0.432 4.782 4.350 0.000 0.000 0.270 179 E C 0.502 177.109 176.600 0.012 0.000 0.956 179 E CA -0.484 55.958 56.400 0.071 0.000 0.825 179 E CB 1.676 31.461 29.700 0.142 0.000 1.167 179 E HN 0.700 nan 8.360 nan 0.000 0.400 180 I N 1.734 122.284 120.570 -0.033 0.000 2.151 180 I HA -0.240 3.930 4.170 0.000 0.000 0.243 180 I C 1.679 177.799 176.117 0.005 0.000 1.080 180 I CA 1.852 63.136 61.300 -0.027 0.000 1.339 180 I CB -0.145 37.825 38.000 -0.050 0.000 1.039 180 I HN 0.664 nan 8.210 nan 0.000 0.409 181 G N 0.343 109.151 108.800 0.013 0.000 3.192 181 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 181 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 181 G C 0.590 175.506 174.900 0.027 0.000 1.084 181 G CA -0.265 44.847 45.100 0.020 0.000 0.784 181 G HN 0.162 nan 8.290 nan 0.000 0.540 182 K N 0.537 120.956 120.400 0.032 0.000 2.210 182 K HA 0.400 4.720 4.320 0.000 0.000 0.236 182 K C -1.113 175.511 176.600 0.040 0.000 1.016 182 K CA -0.904 55.402 56.287 0.033 0.000 0.913 182 K CB 0.980 33.498 32.500 0.031 0.000 1.141 182 K HN -0.167 nan 8.250 nan 0.000 0.462 183 D N 0.380 120.803 120.400 0.038 0.000 2.344 183 D HA 0.226 4.866 4.640 0.000 0.000 0.244 183 D C -0.446 175.879 176.300 0.041 0.000 1.134 183 D CA 0.013 54.043 54.000 0.050 0.000 0.930 183 D CB 0.880 41.709 40.800 0.047 0.000 1.175 183 D HN 0.540 nan 8.370 nan 0.000 0.437 184 A N 1.208 124.063 122.820 0.057 0.000 2.354 184 A HA 0.410 4.730 4.320 0.000 0.000 0.269 184 A C -0.148 177.392 177.584 -0.072 0.000 1.109 184 A CA -0.523 51.510 52.037 -0.007 0.000 0.800 184 A CB 0.218 19.231 19.000 0.022 0.000 1.045 184 A HN 0.536 nan 8.150 nan 0.000 0.489 185 E N 1.370 121.485 120.200 -0.141 0.000 2.158 185 E HA 0.381 4.731 4.350 0.000 0.000 0.271 185 E C -1.691 174.772 176.600 -0.228 0.000 0.911 185 E CA -0.596 55.717 56.400 -0.145 0.000 0.767 185 E CB 1.478 31.110 29.700 -0.114 0.000 1.120 185 E HN 0.548 nan 8.360 nan 0.000 0.405 186 Y N 4.872 124.951 120.300 -0.369 0.000 2.504 186 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 186 Y C -1.234 174.530 175.900 -0.227 0.000 0.974 186 Y CA -0.851 56.996 58.100 -0.422 0.000 1.232 186 Y CB 0.236 38.434 38.460 -0.437 0.000 1.108 186 Y HN 0.575 nan 8.280 nan 0.000 0.509 190 N N 3.237 121.871 118.700 -0.109 0.000 2.726 190 N HA -0.252 4.488 4.740 0.000 0.000 0.253 190 N C -0.126 175.409 175.510 0.041 0.000 1.059 190 N CA 1.268 54.299 53.050 -0.032 0.000 0.701 190 N CB -1.574 36.890 38.487 -0.038 0.000 0.899 190 N HN 0.744 nan 8.380 nan 0.000 0.548 191 Y N -0.158 120.078 120.300 -0.106 0.000 2.242 191 Y HA 0.026 4.576 4.550 0.000 0.000 0.291 191 Y C 0.480 176.345 175.900 -0.059 0.000 1.137 191 Y CA 0.721 58.769 58.100 -0.087 0.000 1.181 191 Y CB 0.359 38.768 38.460 -0.085 0.000 0.989 191 Y HN 0.259 nan 8.280 nan 0.000 0.527 192 L N 0.535 121.751 121.223 -0.012 0.000 2.408 192 L HA 0.301 4.641 4.340 0.000 0.000 0.268 192 L C -0.715 176.123 176.870 -0.053 0.000 0.986 192 L CA -0.645 54.131 54.840 -0.107 0.000 0.820 192 L CB 2.331 44.263 42.059 -0.212 0.000 1.303 192 L HN -0.088 nan 8.230 nan 0.000 0.411 193 T N -1.828 112.707 114.554 -0.032 0.000 3.504 193 T HA 0.296 4.646 4.350 0.000 0.000 0.286 193 T C -2.041 172.664 174.700 0.009 0.000 1.530 193 T CA -1.004 61.087 62.100 -0.014 0.000 1.652 193 T CB 0.505 69.372 68.868 -0.002 0.000 0.895 193 T HN 0.400 nan 8.240 nan 0.000 0.674 194 P HA 0.262 nan 4.420 nan 0.000 0.256 194 P C -0.327 177.062 177.300 0.147 0.000 1.384 194 P CA -0.198 62.963 63.100 0.102 0.000 0.879 194 P CB 0.209 32.017 31.700 0.179 0.000 1.403 195 N N 0.455 119.204 118.700 0.082 0.000 2.644 195 N HA 0.144 4.884 4.740 0.000 0.000 0.313 195 N C -0.450 175.096 175.510 0.059 0.000 1.863 195 N CA -0.159 52.948 53.050 0.095 0.000 0.918 195 N CB 1.722 40.251 38.487 0.069 0.000 1.320 195 N HN -0.061 nan 8.380 nan 0.000 0.490 196 V N 0.591 120.537 119.914 0.053 0.000 2.649 196 V HA 0.252 4.372 4.120 0.000 0.000 0.292 196 V C 1.230 177.347 176.094 0.039 0.000 1.055 196 V CA -0.631 61.692 62.300 0.038 0.000 1.023 196 V CB 1.487 33.329 31.823 0.031 0.000 0.992 196 V HN 0.179 nan 8.190 nan 0.000 0.480 197 R N 3.335 123.854 120.500 0.033 0.000 2.370 197 R HA 0.123 4.463 4.340 0.000 0.000 0.309 197 R C 0.553 176.871 176.300 0.030 0.000 1.059 197 R CA -0.112 56.008 56.100 0.032 0.000 0.981 197 R CB 0.488 30.806 30.300 0.029 0.000 0.972 197 R HN 0.986 nan 8.270 nan 0.000 0.437 198 E N 2.628 122.846 120.200 0.030 0.000 2.415 198 E HA -0.050 4.300 4.350 0.000 0.000 0.262 198 E C -0.453 176.164 176.600 0.029 0.000 1.038 198 E CA -0.289 56.127 56.400 0.026 0.000 0.921 198 E CB 0.735 30.449 29.700 0.023 0.000 0.950 198 E HN 0.442 nan 8.360 nan 0.000 0.438 199 E N 2.145 122.361 120.200 0.026 0.000 2.452 199 E HA -0.076 4.274 4.350 0.000 0.000 0.261 199 E C -0.348 176.274 176.600 0.037 0.000 0.987 199 E CA 0.030 56.448 56.400 0.030 0.000 0.926 199 E CB 0.636 30.351 29.700 0.024 0.000 0.934 199 E HN 0.304 nan 8.360 nan 0.000 0.452 200 K N 3.091 123.521 120.400 0.051 0.000 2.380 200 K HA -0.096 4.224 4.320 0.000 0.000 0.267 200 K C 0.819 177.455 176.600 0.060 0.000 0.990 200 K CA 0.057 56.387 56.287 0.071 0.000 0.946 200 K CB 0.559 33.126 32.500 0.111 0.000 0.937 200 K HN 0.527 nan 8.250 nan 0.000 0.491 201 Q N 1.268 121.107 119.800 0.064 0.000 2.230 201 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 201 Q C 0.007 176.005 176.000 -0.004 0.000 0.963 201 Q CA 1.499 57.321 55.803 0.031 0.000 0.866 201 Q CB 0.353 29.112 28.738 0.035 0.000 0.931 201 Q HN 0.369 nan 8.270 nan 0.000 0.452 202 K N -1.331 119.064 120.400 -0.008 0.000 2.495 202 K HA 0.459 4.779 4.320 0.000 0.000 0.268 202 K C -1.597 174.900 176.600 -0.171 0.000 1.008 202 K CA -0.707 55.479 56.287 -0.168 0.000 0.882 202 K CB 1.998 34.286 32.500 -0.354 0.000 1.443 202 K HN -0.055 nan 8.250 nan 0.000 0.447 203 S N 1.308 116.845 115.700 -0.271 0.000 2.473 203 S HA 0.374 4.844 4.470 0.000 0.000 0.307 203 S C -0.688 173.730 174.600 -0.304 0.000 1.094 203 S CA -0.556 57.575 58.200 -0.116 0.000 1.070 203 S CB 0.461 63.629 63.200 -0.053 0.000 1.019 203 S HN 0.589 nan 8.310 nan 0.000 0.480 204 Y N 2.607 122.875 120.300 -0.053 0.000 2.645 204 Y HA 0.331 4.881 4.550 0.000 0.000 0.307 204 Y C 1.105 176.921 175.900 -0.139 0.000 1.151 204 Y CA -0.485 57.518 58.100 -0.162 0.000 1.291 204 Y CB 0.050 38.440 38.460 -0.117 0.000 1.135 204 Y HN 0.552 nan 8.280 nan 0.000 0.523 205 K N 1.827 122.257 120.400 0.050 0.000 2.255 205 K HA -0.018 4.302 4.320 0.000 0.000 0.269 205 K C -0.742 175.914 176.600 0.092 0.000 1.158 205 K CA 0.011 56.370 56.287 0.121 0.000 1.155 205 K CB -0.436 32.101 32.500 0.061 0.000 0.889 205 K HN 0.173 nan 8.250 nan 0.000 0.440 206 F N 5.975 125.957 119.950 0.053 0.000 2.538 206 F HA 0.071 4.598 4.527 0.000 0.000 0.371 206 F C -1.006 174.808 175.800 0.023 0.000 1.087 206 F CA -1.584 56.440 58.000 0.040 0.000 1.250 206 F CB 0.126 39.153 39.000 0.045 0.000 1.110 206 F HN 0.477 nan 8.300 nan 0.000 0.570 207 P HA 0.044 nan 4.420 nan 0.000 0.268 207 P C -0.692 176.683 177.300 0.125 0.000 1.204 207 P CA -0.189 62.973 63.100 0.103 0.000 0.768 207 P CB 0.553 32.292 31.700 0.064 0.000 0.842 208 R N 1.431 121.983 120.500 0.086 0.000 2.623 208 R HA 0.336 4.676 4.340 0.000 0.000 0.271 208 R C 1.404 177.736 176.300 0.053 0.000 1.043 208 R CA 0.703 56.842 56.100 0.065 0.000 1.083 208 R CB -0.281 30.046 30.300 0.045 0.000 0.974 208 R HN 0.868 nan 8.270 nan 0.000 0.436 209 G N 1.134 109.958 108.800 0.041 0.000 2.218 209 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 209 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 209 G C 1.026 175.948 174.900 0.037 0.000 0.994 209 G CA 0.285 45.404 45.100 0.032 0.000 0.637 209 G HN 0.582 nan 8.290 nan 0.000 0.505 210 T N 1.523 116.114 114.554 0.062 0.000 2.737 210 T HA 0.001 4.351 4.350 0.000 0.000 0.269 210 T C 1.396 176.117 174.700 0.036 0.000 1.040 210 T CA 1.927 64.076 62.100 0.081 0.000 1.142 210 T CB -0.237 68.733 68.868 0.170 0.000 0.861 210 T HN 0.577 nan 8.240 nan 0.000 0.456 211 T N 2.127 116.679 114.554 -0.003 0.000 2.845 211 T HA 0.609 4.959 4.350 0.000 0.000 0.288 211 T C -0.107 174.586 174.700 -0.011 0.000 0.980 211 T CA -0.734 61.351 62.100 -0.025 0.000 1.071 211 T CB 1.387 70.218 68.868 -0.062 0.000 0.941 211 T HN 0.238 nan 8.240 nan 0.000 0.487 212 A N 3.308 126.122 122.820 -0.009 0.000 2.320 212 A HA 0.616 4.936 4.320 0.000 0.000 0.287 212 A C -0.038 177.541 177.584 -0.009 0.000 1.181 212 A CA -0.539 51.495 52.037 -0.004 0.000 0.831 212 A CB 0.197 19.197 19.000 0.000 0.000 1.102 212 A HN 0.692 nan 8.150 nan 0.000 0.513 213 V N 3.804 123.714 119.914 -0.007 0.000 2.630 213 V HA 0.344 4.464 4.120 0.000 0.000 0.305 213 V C 0.822 176.913 176.094 -0.004 0.000 1.046 213 V CA -0.288 62.008 62.300 -0.008 0.000 0.934 213 V CB 1.617 33.436 31.823 -0.007 0.000 1.003 213 V HN 0.951 nan 8.190 nan 0.000 0.451 214 L N 1.846 123.066 121.223 -0.005 0.000 2.526 214 L HA 0.406 4.747 4.340 0.000 0.000 0.210 214 L C 0.733 177.601 176.870 -0.003 0.000 1.048 214 L CA 0.456 55.294 54.840 -0.003 0.000 0.852 214 L CB 0.403 42.460 42.059 -0.003 0.000 1.128 214 L HN 0.574 nan 8.230 nan 0.000 0.482 215 K N 0.320 120.718 120.400 -0.004 0.000 2.502 215 K HA 0.384 4.704 4.320 0.000 0.000 0.257 215 K C -1.375 175.223 176.600 -0.004 0.000 0.938 215 K CA -0.537 55.748 56.287 -0.003 0.000 0.819 215 K CB 2.454 34.952 32.500 -0.003 0.000 1.333 215 K HN -0.155 nan 8.250 nan 0.000 0.434 216 E N 2.127 122.326 120.200 -0.003 0.000 2.290 216 E HA 0.404 4.754 4.350 0.000 0.000 0.274 216 E C -1.774 174.824 176.600 -0.002 0.000 0.889 216 E CA -0.563 55.836 56.400 -0.003 0.000 0.760 216 E CB 1.654 31.352 29.700 -0.002 0.000 1.206 216 E HN 0.735 nan 8.360 nan 0.000 0.419 217 S N 3.471 119.169 115.700 -0.002 0.000 2.671 217 S HA 0.651 5.121 4.470 0.000 0.000 0.277 217 S C -0.467 174.133 174.600 -0.002 0.000 1.165 217 S CA -0.878 57.321 58.200 -0.002 0.000 0.822 217 S CB 0.941 64.140 63.200 -0.002 0.000 1.150 217 S HN 0.462 nan 8.310 nan 0.000 0.479 218 I N 0.784 121.354 120.570 -0.001 0.000 2.707 218 I HA 0.639 4.809 4.170 0.000 0.000 0.309 218 I C -0.847 175.270 176.117 -0.001 0.000 1.001 218 I CA -1.330 59.969 61.300 -0.001 0.000 1.129 218 I CB 1.930 39.930 38.000 0.000 0.000 1.308 218 I HN 0.471 nan 8.210 nan 0.000 0.466 219 V N 2.027 121.941 119.914 -0.001 0.000 2.715 219 V HA 0.353 4.473 4.120 0.000 0.000 0.310 219 V C -0.425 175.669 176.094 0.000 0.000 1.054 219 V CA -0.854 61.445 62.300 -0.000 0.000 0.928 219 V CB 1.715 33.538 31.823 -0.001 0.000 1.007 219 V HN 0.683 nan 8.190 nan 0.000 0.437 220 N N 1.831 120.531 118.700 0.000 0.000 2.414 220 N HA 0.447 5.187 4.740 0.000 0.000 0.256 220 N C 0.129 175.639 175.510 0.000 0.000 1.029 220 N CA -0.303 52.748 53.050 0.000 0.000 0.948 220 N CB 1.048 39.535 38.487 0.000 0.000 1.102 220 N HN 0.553 nan 8.380 nan 0.000 0.496 221 I N 1.531 122.102 120.570 0.001 0.000 2.731 221 I HA 0.145 4.315 4.170 0.000 0.000 0.235 221 I C 0.719 176.837 176.117 0.001 0.000 1.064 221 I CA 0.138 61.438 61.300 0.001 0.000 1.439 221 I CB -0.683 37.318 38.000 0.001 0.000 1.255 221 I HN 0.457 nan 8.210 nan 0.000 0.446 222 C N 3.042 122.343 119.300 0.001 0.000 2.727 222 C HA 0.134 4.594 4.460 0.000 0.000 0.401 222 C C 0.605 175.595 174.990 0.001 0.000 1.294 222 C CA -0.880 58.139 59.018 0.001 0.000 2.134 222 C CB -0.800 26.942 27.740 0.002 0.000 2.724 222 C HN 0.547 nan 8.230 nan 0.000 0.677 223 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 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683