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 1ce1_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFTFT DFYMNWVRQP PGRGLEWIGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRV TMLVDTSKNQ FSLRLSSVTA ADTAVYYcAR DATA SEQUENCE EGHTAAPFDY WGQGSLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 V N 2.511 122.316 119.914 -0.182 0.000 2.485 2 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 2 V C 0.119 176.120 176.094 -0.155 0.000 1.022 2 V CA 0.442 62.568 62.300 -0.291 0.000 1.067 2 V CB 0.859 32.020 31.823 -1.103 0.000 0.967 2 V HN 0.602 nan 8.190 nan 0.000 0.479 3 Q N 4.223 124.043 119.800 0.033 0.000 2.356 3 Q HA 0.676 5.016 4.340 -0.000 0.000 0.270 3 Q C -1.585 174.481 176.000 0.110 0.000 1.058 3 Q CA -0.803 55.032 55.803 0.052 0.000 0.802 3 Q CB 2.582 31.343 28.738 0.039 0.000 1.303 3 Q HN 0.515 nan 8.270 nan 0.000 0.444 4 L N 1.945 123.224 121.223 0.093 0.000 2.381 4 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 4 L C -0.977 175.942 176.870 0.082 0.000 0.997 4 L CA -0.192 54.705 54.840 0.096 0.000 0.818 4 L CB 2.172 44.279 42.059 0.080 0.000 1.310 4 L HN 0.559 nan 8.230 nan 0.000 0.416 5 Q N 1.944 121.784 119.800 0.067 0.000 2.334 5 Q HA 0.409 4.749 4.340 -0.000 0.000 0.249 5 Q C -1.362 174.687 176.000 0.081 0.000 0.909 5 Q CA -0.657 55.188 55.803 0.070 0.000 0.823 5 Q CB 1.633 30.399 28.738 0.047 0.000 1.353 5 Q HN 0.588 nan 8.270 nan 0.000 0.433 6 E N 1.086 121.351 120.200 0.108 0.000 2.390 6 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 6 E C -0.132 176.526 176.600 0.096 0.000 1.076 6 E CA 0.005 56.494 56.400 0.150 0.000 0.905 6 E CB 0.910 30.723 29.700 0.188 0.000 0.984 6 E HN 0.639 nan 8.360 nan 0.000 0.427 7 S N 0.712 116.467 115.700 0.093 0.000 2.589 7 S HA 0.337 4.807 4.470 -0.000 0.000 0.265 7 S C 0.806 175.412 174.600 0.009 0.000 1.342 7 S CA -0.602 57.619 58.200 0.035 0.000 1.005 7 S CB 0.608 63.818 63.200 0.017 0.000 0.909 7 S HN 0.596 nan 8.310 nan 0.000 0.555 8 G N 1.272 110.061 108.800 -0.019 0.000 2.554 8 G HA2 0.426 4.385 3.960 -0.000 0.000 0.238 8 G HA3 0.426 4.385 3.960 -0.000 0.000 0.238 8 G C -2.186 172.680 174.900 -0.058 0.000 1.259 8 G CA -1.097 43.978 45.100 -0.042 0.000 0.843 8 G HN 0.671 nan 8.290 nan 0.000 0.582 9 P HA 0.480 nan 4.420 nan 0.000 0.272 9 P C 0.362 177.592 177.300 -0.118 0.000 1.230 9 P CA 0.234 63.281 63.100 -0.089 0.000 0.788 9 P CB 1.605 33.245 31.700 -0.101 0.000 0.949 10 G N 0.026 108.758 108.800 -0.112 0.000 2.323 10 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 10 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 10 G C -2.125 172.725 174.900 -0.084 0.000 1.278 10 G CA -0.652 44.381 45.100 -0.112 0.000 0.860 10 G HN 0.472 nan 8.290 nan 0.000 0.504 11 L N -0.007 121.183 121.223 -0.054 0.000 2.357 11 L HA 0.794 5.134 4.340 -0.000 0.000 0.273 11 L C 0.134 176.991 176.870 -0.022 0.000 1.080 11 L CA -0.747 54.083 54.840 -0.018 0.000 0.803 11 L CB 1.645 43.727 42.059 0.038 0.000 1.174 11 L HN 0.441 nan 8.230 nan 0.000 0.443 12 V N 3.353 123.259 119.914 -0.013 0.000 2.638 12 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 12 V C -0.054 176.043 176.094 0.003 0.000 1.052 12 V CA -1.058 61.228 62.300 -0.024 0.000 0.885 12 V CB 1.949 33.738 31.823 -0.056 0.000 0.999 12 V HN 0.621 nan 8.190 nan 0.000 0.424 13 R N 3.573 124.074 120.500 0.002 0.000 2.594 13 R HA 0.326 4.666 4.340 -0.000 0.000 0.272 13 R C -2.528 173.774 176.300 0.004 0.000 1.074 13 R CA -1.586 54.521 56.100 0.012 0.000 1.105 13 R CB 0.390 30.694 30.300 0.007 0.000 1.008 13 R HN 0.398 nan 8.270 nan 0.000 0.472 14 P HA -0.129 nan 4.420 nan 0.000 0.264 14 P C 0.342 177.640 177.300 -0.004 0.000 1.183 14 P CA 0.748 63.852 63.100 0.007 0.000 0.763 14 P CB 0.729 32.437 31.700 0.014 0.000 0.807 15 S N 0.206 115.900 115.700 -0.010 0.000 2.929 15 S HA -0.227 4.243 4.470 -0.000 0.000 0.271 15 S C 0.307 174.892 174.600 -0.025 0.000 1.295 15 S CA 1.049 59.239 58.200 -0.016 0.000 1.277 15 S CB -2.052 61.141 63.200 -0.012 0.000 1.557 15 S HN 0.585 nan 8.310 nan 0.000 0.666 16 Q N 0.418 120.201 119.800 -0.028 0.000 2.239 16 Q HA 0.595 4.935 4.340 -0.000 0.000 0.193 16 Q C -0.413 175.553 176.000 -0.057 0.000 1.004 16 Q CA -0.420 55.360 55.803 -0.038 0.000 1.040 16 Q CB 0.726 29.445 28.738 -0.033 0.000 1.149 16 Q HN 0.388 nan 8.270 nan 0.000 0.535 17 T N 1.501 116.013 114.554 -0.070 0.000 2.758 17 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 17 T C -0.385 174.241 174.700 -0.123 0.000 0.981 17 T CA -0.493 61.549 62.100 -0.097 0.000 0.965 17 T CB 0.342 69.153 68.868 -0.095 0.000 0.927 17 T HN 0.316 nan 8.240 nan 0.000 0.448 18 L N 3.338 124.463 121.223 -0.163 0.000 2.367 18 L HA 0.504 4.844 4.340 -0.000 0.000 0.275 18 L C -0.203 176.516 176.870 -0.252 0.000 1.129 18 L CA 0.238 54.943 54.840 -0.225 0.000 0.839 18 L CB 0.608 42.480 42.059 -0.313 0.000 1.133 18 L HN 0.530 nan 8.230 nan 0.000 0.453 19 S N 5.756 121.317 115.700 -0.231 0.000 2.561 19 S HA 0.699 5.169 4.470 -0.000 0.000 0.303 19 S C -0.754 173.715 174.600 -0.219 0.000 1.110 19 S CA -0.544 57.524 58.200 -0.221 0.000 1.034 19 S CB 1.442 64.554 63.200 -0.147 0.000 1.010 19 S HN 0.510 nan 8.310 nan 0.000 0.482 20 L N 1.533 122.602 121.223 -0.256 0.000 2.350 20 L HA 0.697 5.037 4.340 -0.000 0.000 0.260 20 L C -0.175 176.673 176.870 -0.037 0.000 1.015 20 L CA -0.704 54.044 54.840 -0.153 0.000 0.821 20 L CB 2.538 44.508 42.059 -0.149 0.000 1.370 20 L HN 0.437 nan 8.230 nan 0.000 0.416 21 T N 0.172 114.792 114.554 0.109 0.000 2.863 21 T HA 0.343 4.693 4.350 -0.000 0.000 0.285 21 T C -1.374 173.525 174.700 0.331 0.000 1.009 21 T CA -0.303 61.917 62.100 0.201 0.000 0.989 21 T CB 1.476 70.388 68.868 0.073 0.000 1.004 21 T HN 0.628 nan 8.240 nan 0.000 0.455 22 c N 4.570 123.400 118.600 0.383 0.000 2.335 22 c HA 0.662 5.232 4.570 -0.000 0.000 0.318 22 c C 0.236 174.403 174.090 0.129 0.000 1.150 22 c CA -0.343 56.131 56.329 0.241 0.000 1.466 22 c CB -1.192 41.367 42.510 0.081 0.000 2.024 22 c HN 0.898 nan 8.230 nan 0.000 0.429 23 T N 5.032 119.613 114.554 0.045 0.000 2.767 23 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 23 T C -0.124 174.541 174.700 -0.059 0.000 0.963 23 T CA -0.162 61.906 62.100 -0.054 0.000 1.019 23 T CB 1.288 70.123 68.868 -0.055 0.000 0.923 23 T HN 0.573 nan 8.240 nan 0.000 0.468 24 V N 3.089 122.897 119.914 -0.176 0.000 2.864 24 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 24 V C -0.206 175.747 176.094 -0.234 0.000 1.073 24 V CA -0.491 61.725 62.300 -0.140 0.000 0.956 24 V CB 2.319 34.033 31.823 -0.181 0.000 1.023 24 V HN 1.129 nan 8.190 nan 0.000 0.435 25 S N 1.105 116.733 115.700 -0.120 0.000 2.615 25 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 25 S C 0.291 174.886 174.600 -0.008 0.000 1.161 25 S CA 0.159 58.278 58.200 -0.135 0.000 0.817 25 S CB 1.576 64.730 63.200 -0.076 0.000 1.131 25 S HN 2.313 nan 8.310 nan 0.000 0.467 26 G N -0.058 108.744 108.800 0.003 0.000 2.175 26 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.244 26 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.244 26 G C -0.222 174.807 174.900 0.215 0.000 0.982 26 G CA 0.561 45.718 45.100 0.095 0.000 0.641 26 G HN 2.007 nan 8.290 nan 0.000 0.527 27 F N -2.294 117.656 119.950 -0.001 0.000 2.741 27 F HA 0.706 5.233 4.527 0.000 0.000 0.313 27 F C -0.126 175.778 175.800 0.173 0.000 1.153 27 F CA -0.980 57.040 58.000 0.032 0.000 0.931 27 F CB 0.462 39.377 39.000 -0.142 0.000 1.335 27 F HN 0.009 nan 8.300 nan 0.000 0.460 28 T N 3.103 117.865 114.554 0.346 0.000 3.185 28 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 28 T C 0.897 175.776 174.700 0.299 0.000 1.051 28 T CA -0.132 62.090 62.100 0.204 0.000 1.051 28 T CB -0.886 68.107 68.868 0.208 0.000 1.034 28 T HN 0.583 nan 8.240 nan 0.000 0.685 29 F N 0.977 120.902 119.950 -0.043 0.000 2.333 29 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 29 F C 1.831 177.917 175.800 0.478 0.000 1.083 29 F CA 0.540 58.630 58.000 0.150 0.000 1.395 29 F CB -1.245 37.609 39.000 -0.243 0.000 1.056 29 F HN 0.291 nan 8.300 nan 0.000 0.529 30 T N -0.156 114.183 114.554 -0.358 0.000 3.160 30 T HA -0.065 4.285 4.350 -0.000 0.000 0.257 30 T C 0.740 175.509 174.700 0.114 0.000 1.147 30 T CA 1.129 63.165 62.100 -0.108 0.000 1.064 30 T CB -0.380 68.288 68.868 -0.332 0.000 0.949 30 T HN 0.301 nan 8.240 nan 0.000 0.526 31 D N -0.168 120.359 120.400 0.211 0.000 2.369 31 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 31 D C -0.406 175.938 176.300 0.073 0.000 1.077 31 D CA 0.113 54.181 54.000 0.112 0.000 0.842 31 D CB 0.362 41.176 40.800 0.023 0.000 0.947 31 D HN 0.309 nan 8.370 nan 0.000 0.509 32 F N -0.034 120.131 119.950 0.358 0.000 2.563 32 F HA 0.333 4.860 4.527 -0.000 0.000 0.316 32 F C 0.184 176.229 175.800 0.408 0.000 1.076 32 F CA -1.309 56.874 58.000 0.304 0.000 0.921 32 F CB 0.954 40.044 39.000 0.151 0.000 1.209 32 F HN -0.251 nan 8.300 nan 0.000 0.462 33 Y N 1.385 121.814 120.300 0.214 0.000 2.296 33 Y HA 0.426 4.976 4.550 -0.000 0.000 0.343 33 Y C 0.285 176.195 175.900 0.016 0.000 1.292 33 Y CA -1.252 56.895 58.100 0.078 0.000 1.490 33 Y CB 0.571 38.945 38.460 -0.144 0.000 1.359 33 Y HN 0.446 nan 8.280 nan 0.000 0.599 34 M N 2.310 121.939 119.600 0.049 0.000 2.263 34 M HA 0.375 4.855 4.480 -0.000 0.000 0.295 34 M C -1.340 174.938 176.300 -0.036 0.000 1.028 34 M CA -0.429 54.725 55.300 -0.244 0.000 0.921 34 M CB 1.065 33.060 32.600 -1.008 0.000 1.601 34 M HN 0.522 nan 8.290 nan 0.000 0.440 35 N N 2.636 121.323 118.700 -0.022 0.000 2.477 35 N HA 0.529 5.269 4.740 -0.000 0.000 0.284 35 N C -1.705 173.655 175.510 -0.249 0.000 1.182 35 N CA -0.156 53.000 53.050 0.177 0.000 0.949 35 N CB 1.340 40.103 38.487 0.461 0.000 1.204 35 N HN 0.621 nan 8.380 nan 0.000 0.526 36 W N 0.281 121.577 121.300 -0.006 0.000 2.739 36 W HA 0.528 5.188 4.660 -0.000 0.000 0.331 36 W C -0.768 175.690 176.519 -0.101 0.000 1.049 36 W CA -0.552 56.771 57.345 -0.037 0.000 1.234 36 W CB 1.329 30.788 29.460 -0.002 0.000 1.404 36 W HN -0.034 nan 8.180 nan 0.000 0.477 37 V N 4.016 124.032 119.914 0.169 0.000 2.789 37 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 37 V C -0.227 175.995 176.094 0.213 0.000 1.073 37 V CA -1.311 61.069 62.300 0.133 0.000 0.921 37 V CB 1.922 33.758 31.823 0.022 0.000 1.009 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 R N 2.895 123.429 120.500 0.058 0.000 2.888 38 R HA 0.827 5.167 4.340 -0.000 0.000 0.266 38 R C -1.112 175.161 176.300 -0.045 0.000 1.020 38 R CA -0.970 55.026 56.100 -0.174 0.000 0.963 38 R CB 2.356 32.236 30.300 -0.699 0.000 1.197 38 R HN 0.633 nan 8.270 nan 0.000 0.481 39 Q N 1.572 121.317 119.800 -0.091 0.000 2.444 39 Q HA 0.357 4.697 4.340 -0.000 0.000 0.251 39 Q C -2.591 173.372 176.000 -0.061 0.000 0.939 39 Q CA -2.156 53.644 55.803 -0.006 0.000 0.740 39 Q CB 2.333 31.140 28.738 0.114 0.000 1.308 39 Q HN 0.428 nan 8.270 nan 0.000 0.461 40 P HA 0.058 nan 4.420 nan 0.000 0.264 40 P C -2.506 174.789 177.300 -0.008 0.000 1.193 40 P CA -0.750 62.330 63.100 -0.034 0.000 0.763 40 P CB -0.041 31.651 31.700 -0.013 0.000 0.810 41 P HA -0.103 nan 4.420 nan 0.000 0.257 41 P C 1.128 178.440 177.300 0.019 0.000 1.162 41 P CA 1.562 64.667 63.100 0.007 0.000 0.762 41 P CB -0.225 31.483 31.700 0.012 0.000 0.753 42 G N 1.698 110.510 108.800 0.020 0.000 2.184 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 42 G C 0.443 175.356 174.900 0.022 0.000 0.975 42 G CA -0.001 45.113 45.100 0.024 0.000 0.642 42 G HN 0.708 nan 8.290 nan 0.000 0.536 43 R N -0.007 120.505 120.500 0.020 0.000 3.055 43 R HA 0.681 5.021 4.340 -0.000 0.000 0.231 43 R C 1.114 177.429 176.300 0.024 0.000 1.443 43 R CA 0.230 56.343 56.100 0.022 0.000 1.063 43 R CB 0.683 30.995 30.300 0.021 0.000 1.514 43 R HN 0.284 nan 8.270 nan 0.000 0.510 44 G N 0.185 109.003 108.800 0.030 0.000 2.509 44 G HA2 0.428 4.388 3.960 -0.000 0.000 0.269 44 G HA3 0.428 4.388 3.960 -0.000 0.000 0.269 44 G C -0.564 174.367 174.900 0.052 0.000 1.416 44 G CA -0.679 44.444 45.100 0.037 0.000 1.052 44 G HN 0.337 nan 8.290 nan 0.000 0.542 45 L N -0.375 120.890 121.223 0.071 0.000 2.343 45 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 45 L C 0.032 176.977 176.870 0.125 0.000 1.056 45 L CA -0.443 54.460 54.840 0.105 0.000 0.804 45 L CB 1.781 43.914 42.059 0.123 0.000 1.203 45 L HN 0.581 nan 8.230 nan 0.000 0.440 46 E N 1.581 121.863 120.200 0.136 0.000 2.260 46 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 46 E C -1.779 174.952 176.600 0.219 0.000 0.887 46 E CA -0.754 55.744 56.400 0.163 0.000 0.777 46 E CB 1.366 31.123 29.700 0.094 0.000 1.205 46 E HN 0.500 nan 8.360 nan 0.000 0.414 47 W N 7.375 128.737 121.300 0.103 0.000 2.356 47 W HA 0.274 4.934 4.660 -0.000 0.000 0.311 47 W C -0.162 176.442 176.519 0.142 0.000 1.328 47 W CA -0.197 57.225 57.345 0.129 0.000 1.251 47 W CB 0.470 30.059 29.460 0.215 0.000 1.280 47 W HN 0.669 nan 8.180 nan 0.000 0.524 48 I N 5.220 125.539 120.570 -0.418 0.000 2.585 48 I HA 0.302 4.472 4.170 -0.000 0.000 0.254 48 I C 1.477 177.054 176.117 -0.900 0.000 1.129 48 I CA 0.952 61.989 61.300 -0.438 0.000 1.455 48 I CB -0.556 37.363 38.000 -0.134 0.000 1.111 48 I HN 0.609 nan 8.210 nan 0.000 0.433 49 G N 0.743 108.691 108.800 -1.420 0.000 2.341 49 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 49 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 49 G C -1.746 173.019 174.900 -0.226 0.000 1.298 49 G CA -0.675 43.714 45.100 -1.185 0.000 0.868 49 G HN 0.044 nan 8.290 nan 0.000 0.540 50 F N -1.148 118.923 119.950 0.201 0.000 2.613 50 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 50 F C -0.847 175.048 175.800 0.158 0.000 1.075 50 F CA -2.087 56.084 58.000 0.286 0.000 0.945 50 F CB 1.704 40.960 39.000 0.426 0.000 1.310 50 F HN 0.619 nan 8.300 nan 0.000 0.467 51 I N 3.198 124.061 120.570 0.488 0.000 2.404 51 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 51 I C -0.103 176.119 176.117 0.175 0.000 0.992 51 I CA -0.663 60.836 61.300 0.332 0.000 1.149 51 I CB 1.419 39.639 38.000 0.366 0.000 1.315 51 I HN 0.762 nan 8.210 nan 0.000 0.446 52 R N 3.929 124.398 120.500 -0.051 0.000 2.745 52 R HA 0.227 4.567 4.340 -0.000 0.000 0.251 52 R C -0.630 175.595 176.300 -0.125 0.000 1.257 52 R CA -0.518 55.182 56.100 -0.667 0.000 1.102 52 R CB 0.176 30.007 30.300 -0.782 0.000 1.151 52 R HN 0.683 nan 8.270 nan 0.000 0.571 53 D N -0.621 119.684 120.400 -0.158 0.000 2.549 53 D HA 0.062 4.701 4.640 -0.000 0.000 0.270 53 D C 0.576 176.569 176.300 -0.510 0.000 1.181 53 D CA -0.634 53.382 54.000 0.026 0.000 1.070 53 D CB 0.462 41.385 40.800 0.205 0.000 1.154 53 D HN 0.353 nan 8.370 nan 0.000 0.602 54 K N -0.501 119.604 120.400 -0.491 0.000 2.063 54 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 54 K C 1.872 178.223 176.600 -0.414 0.000 1.048 54 K CA 1.469 57.342 56.287 -0.690 0.000 0.928 54 K CB -0.521 31.881 32.500 -0.163 0.000 0.713 54 K HN 0.442 nan 8.250 nan 0.000 0.442 55 A N 1.218 123.908 122.820 -0.218 0.000 1.972 55 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 55 A C 1.601 179.102 177.584 -0.137 0.000 1.169 55 A CA 1.387 53.344 52.037 -0.134 0.000 0.635 55 A CB -0.172 18.784 19.000 -0.075 0.000 0.810 55 A HN 0.230 nan 8.150 nan 0.000 0.446 56 K N -1.285 119.008 120.400 -0.177 0.000 2.387 56 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 56 K C 0.951 177.449 176.600 -0.170 0.000 1.022 56 K CA 0.605 56.810 56.287 -0.137 0.000 1.128 56 K CB 0.072 32.504 32.500 -0.115 0.000 0.853 56 K HN 0.676 nan 8.250 nan 0.000 0.523 57 G N 1.684 110.309 108.800 -0.292 0.000 2.160 57 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 57 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 57 G C -0.105 174.752 174.900 -0.072 0.000 1.008 57 G CA 0.336 45.315 45.100 -0.202 0.000 0.724 57 G HN 0.361 nan 8.290 nan 0.000 0.514 58 Y N -1.667 118.656 120.300 0.039 0.000 3.825 58 Y HA -0.283 4.267 4.550 -0.000 0.000 0.221 58 Y C 1.714 177.645 175.900 0.051 0.000 1.195 58 Y CA 1.516 59.658 58.100 0.070 0.000 1.699 58 Y CB -2.893 35.648 38.460 0.135 0.000 1.531 58 Y HN 1.131 nan 8.280 nan 0.000 0.640 59 T N -1.641 112.961 114.554 0.080 0.000 2.856 59 T HA 0.512 4.862 4.350 -0.000 0.000 0.306 59 T C 0.655 175.370 174.700 0.024 0.000 1.062 59 T CA -0.016 62.109 62.100 0.043 0.000 1.083 59 T CB 2.085 70.956 68.868 0.006 0.000 0.984 59 T HN 0.565 nan 8.240 nan 0.000 0.542 60 T N -1.019 113.490 114.554 -0.076 0.000 2.930 60 T HA 0.687 5.036 4.350 -0.000 0.000 0.290 60 T C -1.221 173.202 174.700 -0.461 0.000 1.052 60 T CA -1.042 60.908 62.100 -0.251 0.000 1.017 60 T CB 2.015 70.606 68.868 -0.461 0.000 1.137 60 T HN 0.627 nan 8.240 nan 0.000 0.511 61 E N 0.934 120.709 120.200 -0.709 0.000 2.263 61 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 61 E C -1.571 174.637 176.600 -0.654 0.000 0.884 61 E CA -0.490 55.517 56.400 -0.656 0.000 0.766 61 E CB 1.868 31.183 29.700 -0.642 0.000 1.196 61 E HN 0.697 nan 8.360 nan 0.000 0.416 62 Y N 0.379 120.575 120.300 -0.174 0.000 2.509 62 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 62 Y C 0.894 176.707 175.900 -0.146 0.000 1.038 62 Y CA -1.244 56.698 58.100 -0.263 0.000 1.089 62 Y CB 0.962 39.319 38.460 -0.172 0.000 1.241 62 Y HN 0.313 nan 8.280 nan 0.000 0.468 63 N N 3.006 121.657 118.700 -0.081 0.000 2.483 63 N HA 0.064 4.804 4.740 -0.000 0.000 0.264 63 N C -1.957 173.620 175.510 0.110 0.000 1.197 63 N CA -1.470 51.660 53.050 0.133 0.000 0.927 63 N CB 1.216 39.770 38.487 0.112 0.000 1.065 63 N HN 0.298 nan 8.380 nan 0.000 0.461 64 P HA -0.139 nan 4.420 nan 0.000 0.221 64 P C 1.283 178.621 177.300 0.064 0.000 1.145 64 P CA 1.160 64.314 63.100 0.091 0.000 0.795 64 P CB 0.038 31.793 31.700 0.092 0.000 0.775 65 S N -0.488 115.256 115.700 0.072 0.000 2.400 65 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 65 S C 1.561 176.173 174.600 0.021 0.000 1.025 65 S CA 1.685 59.916 58.200 0.052 0.000 0.993 65 S CB -1.668 61.573 63.200 0.068 0.000 0.808 65 S HN 0.183 nan 8.310 nan 0.000 0.478 66 V N -2.308 117.605 119.914 -0.001 0.000 3.214 66 V HA 0.493 4.613 4.120 -0.000 0.000 0.330 66 V C 0.280 176.341 176.094 -0.054 0.000 1.403 66 V CA -0.899 61.377 62.300 -0.040 0.000 1.143 66 V CB -1.043 30.730 31.823 -0.083 0.000 1.098 66 V HN 0.187 nan 8.190 nan 0.000 0.463 67 K N 2.267 122.660 120.400 -0.012 0.000 2.438 67 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 67 K C 1.444 178.028 176.600 -0.026 0.000 1.095 67 K CA 1.639 57.927 56.287 0.002 0.000 1.174 67 K CB -0.482 32.036 32.500 0.029 0.000 0.830 67 K HN 0.984 nan 8.250 nan 0.000 0.487 68 G N 3.786 112.560 108.800 -0.043 0.000 2.199 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 68 G C 0.847 175.686 174.900 -0.102 0.000 0.982 68 G CA 0.467 45.535 45.100 -0.053 0.000 0.632 68 G HN 0.653 nan 8.290 nan 0.000 0.529 69 R N -0.661 119.755 120.500 -0.140 0.000 2.308 69 R HA 0.445 4.785 4.340 -0.000 0.000 0.202 69 R C 0.627 176.787 176.300 -0.234 0.000 0.898 69 R CA 0.612 56.621 56.100 -0.151 0.000 1.046 69 R CB 1.057 31.288 30.300 -0.115 0.000 1.026 69 R HN 0.401 nan 8.270 nan 0.000 0.512 70 V N 1.828 121.515 119.914 -0.377 0.000 2.513 70 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 70 V C -0.647 175.010 176.094 -0.728 0.000 1.035 70 V CA -0.302 61.676 62.300 -0.537 0.000 0.889 70 V CB 1.905 33.357 31.823 -0.618 0.000 0.988 70 V HN 0.300 nan 8.190 nan 0.000 0.440 71 T N 4.468 118.741 114.554 -0.467 0.000 2.900 71 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 71 T C -0.752 173.872 174.700 -0.127 0.000 1.044 71 T CA -0.773 61.171 62.100 -0.259 0.000 0.995 71 T CB 1.757 70.569 68.868 -0.093 0.000 1.072 71 T HN 0.578 nan 8.240 nan 0.000 0.473 72 M N 3.031 122.710 119.600 0.132 0.000 2.259 72 M HA 0.533 5.013 4.480 -0.000 0.000 0.304 72 M C -1.116 175.315 176.300 0.219 0.000 1.019 72 M CA -0.698 54.701 55.300 0.166 0.000 0.922 72 M CB 2.002 34.802 32.600 0.334 0.000 1.600 72 M HN 0.439 nan 8.290 nan 0.000 0.433 73 L N 2.163 123.504 121.223 0.197 0.000 2.286 73 L HA 0.876 5.216 4.340 -0.000 0.000 0.265 73 L C -0.858 176.147 176.870 0.226 0.000 1.012 73 L CA -1.241 53.701 54.840 0.170 0.000 0.818 73 L CB 2.250 44.352 42.059 0.072 0.000 1.337 73 L HN 0.445 nan 8.230 nan 0.000 0.438 74 V N 0.375 120.327 119.914 0.064 0.000 2.709 74 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 74 V C -1.661 174.324 176.094 -0.181 0.000 1.062 74 V CA -0.272 61.959 62.300 -0.114 0.000 0.901 74 V CB 2.270 33.899 31.823 -0.323 0.000 1.003 74 V HN 0.798 nan 8.190 nan 0.000 0.425 75 D N 3.494 123.771 120.400 -0.205 0.000 2.432 75 D HA 0.250 4.890 4.640 -0.000 0.000 0.265 75 D C 1.269 177.484 176.300 -0.141 0.000 1.160 75 D CA 0.398 54.309 54.000 -0.148 0.000 0.911 75 D CB 1.666 42.403 40.800 -0.106 0.000 1.052 75 D HN 0.758 nan 8.370 nan 0.000 0.508 76 T N -0.494 114.006 114.554 -0.091 0.000 2.803 76 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 76 T C 1.831 176.578 174.700 0.079 0.000 1.052 76 T CA 1.624 63.770 62.100 0.077 0.000 1.136 76 T CB -0.291 68.598 68.868 0.035 0.000 0.864 76 T HN 0.251 nan 8.240 nan 0.000 0.467 77 S N 1.201 116.902 115.700 0.001 0.000 2.507 77 S HA 0.024 4.493 4.470 -0.000 0.000 0.235 77 S C 1.607 176.185 174.600 -0.037 0.000 0.988 77 S CA 0.484 58.680 58.200 -0.007 0.000 0.944 77 S CB -0.390 62.801 63.200 -0.015 0.000 0.762 77 S HN 0.685 nan 8.310 nan 0.000 0.526 78 K N 0.747 121.096 120.400 -0.084 0.000 2.413 78 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 78 K C -0.195 176.264 176.600 -0.235 0.000 1.041 78 K CA -0.220 55.990 56.287 -0.127 0.000 1.082 78 K CB 0.105 32.535 32.500 -0.116 0.000 0.871 78 K HN 0.307 nan 8.250 nan 0.000 0.535 79 N N 2.373 120.864 118.700 -0.348 0.000 2.725 79 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 79 N C -1.048 173.983 175.510 -0.798 0.000 1.031 79 N CA 0.740 53.288 53.050 -0.837 0.000 0.720 79 N CB -0.447 37.710 38.487 -0.551 0.000 0.930 79 N HN 0.401 nan 8.380 nan 0.000 0.543 80 Q N -0.116 119.281 119.800 -0.670 0.000 2.331 80 Q HA 0.508 4.848 4.340 -0.000 0.000 0.272 80 Q C -1.251 174.453 176.000 -0.494 0.000 1.062 80 Q CA -0.528 55.016 55.803 -0.431 0.000 0.806 80 Q CB 1.387 30.005 28.738 -0.199 0.000 1.312 80 Q HN 0.113 nan 8.270 nan 0.000 0.431 81 F N 0.566 120.541 119.950 0.041 0.000 2.470 81 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 81 F C 0.403 176.386 175.800 0.305 0.000 1.072 81 F CA -0.465 57.655 58.000 0.200 0.000 0.989 81 F CB 2.016 41.187 39.000 0.285 0.000 1.193 81 F HN 0.409 nan 8.300 nan 0.000 0.481 82 S N 2.093 118.057 115.700 0.440 0.000 2.568 82 S HA 0.831 5.301 4.470 -0.000 0.000 0.293 82 S C -1.528 173.038 174.600 -0.057 0.000 1.089 82 S CA -0.805 57.514 58.200 0.197 0.000 0.945 82 S CB 2.111 65.336 63.200 0.042 0.000 1.077 82 S HN 0.608 nan 8.310 nan 0.000 0.485 83 L N 1.561 122.493 121.223 -0.485 0.000 2.356 83 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 83 L C -0.861 175.712 176.870 -0.494 0.000 0.996 83 L CA -0.432 53.926 54.840 -0.803 0.000 0.822 83 L CB 1.530 42.577 42.059 -1.687 0.000 1.256 83 L HN 0.823 nan 8.230 nan 0.000 0.413 84 R N 5.981 126.253 120.500 -0.380 0.000 2.480 84 R HA 0.580 4.920 4.340 -0.000 0.000 0.306 84 R C -1.564 174.558 176.300 -0.298 0.000 0.958 84 R CA -0.818 55.105 56.100 -0.294 0.000 0.861 84 R CB 2.065 32.245 30.300 -0.201 0.000 1.171 84 R HN 0.574 nan 8.270 nan 0.000 0.445 85 L N 3.062 124.121 121.223 -0.273 0.000 2.372 85 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 85 L C -0.039 176.731 176.870 -0.166 0.000 0.988 85 L CA -0.335 54.370 54.840 -0.225 0.000 0.833 85 L CB 1.961 43.890 42.059 -0.217 0.000 1.236 85 L HN 0.779 nan 8.230 nan 0.000 0.410 86 S N 1.808 117.424 115.700 -0.139 0.000 2.669 86 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 86 S C 0.427 174.981 174.600 -0.078 0.000 1.225 86 S CA -0.217 57.921 58.200 -0.102 0.000 0.991 86 S CB 1.432 64.577 63.200 -0.092 0.000 0.987 86 S HN 0.695 nan 8.310 nan 0.000 0.552 87 S N -0.328 115.336 115.700 -0.059 0.000 3.447 87 S HA -0.115 4.355 4.470 -0.000 0.000 0.371 87 S C 0.348 174.927 174.600 -0.035 0.000 0.951 87 S CA 0.445 58.620 58.200 -0.042 0.000 1.269 87 S CB -2.780 60.399 63.200 -0.036 0.000 0.919 87 S HN 1.712 nan 8.310 nan 0.000 0.516 88 V N -0.368 119.524 119.914 -0.037 0.000 2.924 88 V HA 0.802 4.922 4.120 -0.000 0.000 0.305 88 V C 0.767 176.858 176.094 -0.006 0.000 1.073 88 V CA 0.232 62.518 62.300 -0.023 0.000 1.098 88 V CB 1.407 33.214 31.823 -0.028 0.000 1.000 88 V HN 0.785 nan 8.190 nan 0.000 0.484 89 T N 0.045 114.604 114.554 0.007 0.000 2.724 89 T HA 0.751 5.101 4.350 -0.000 0.000 0.274 89 T C 1.060 175.777 174.700 0.028 0.000 0.984 89 T CA -0.245 61.864 62.100 0.015 0.000 1.024 89 T CB 1.342 70.218 68.868 0.013 0.000 1.320 89 T HN 1.328 nan 8.240 nan 0.000 0.555 90 A N 0.038 122.876 122.820 0.031 0.000 2.019 90 A HA 0.315 4.635 4.320 -0.000 0.000 0.219 90 A C 2.471 180.080 177.584 0.041 0.000 1.164 90 A CA 1.752 53.813 52.037 0.040 0.000 0.644 90 A CB -1.518 17.504 19.000 0.038 0.000 0.805 90 A HN 1.278 nan 8.150 nan 0.000 0.449 91 A N -0.263 122.578 122.820 0.035 0.000 2.067 91 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 91 A C 1.397 179.007 177.584 0.042 0.000 1.158 91 A CA 1.492 53.549 52.037 0.033 0.000 0.661 91 A CB -0.285 18.731 19.000 0.027 0.000 0.801 91 A HN 0.451 nan 8.150 nan 0.000 0.452 92 D N -0.291 120.145 120.400 0.060 0.000 2.340 92 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 92 D C -0.087 176.308 176.300 0.157 0.000 1.039 92 D CA 0.397 54.463 54.000 0.110 0.000 0.866 92 D CB -0.055 40.803 40.800 0.097 0.000 0.913 92 D HN 0.169 nan 8.370 nan 0.000 0.523 93 T N 1.474 116.087 114.554 0.098 0.000 2.799 93 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 93 T C 0.143 174.881 174.700 0.062 0.000 0.947 93 T CA -0.005 62.153 62.100 0.097 0.000 1.141 93 T CB 0.865 69.772 68.868 0.066 0.000 0.891 93 T HN 0.136 nan 8.240 nan 0.000 0.533 94 A N 3.219 126.088 122.820 0.082 0.000 2.544 94 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 94 A C -1.136 176.408 177.584 -0.066 0.000 1.055 94 A CA -0.777 51.213 52.037 -0.078 0.000 0.651 94 A CB 0.837 19.650 19.000 -0.312 0.000 1.296 94 A HN 0.536 nan 8.150 nan 0.000 0.431 95 V N 1.385 121.197 119.914 -0.170 0.000 2.432 95 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 95 V C -1.027 174.825 176.094 -0.404 0.000 1.046 95 V CA 0.129 62.291 62.300 -0.229 0.000 0.945 95 V CB 0.095 31.735 31.823 -0.304 0.000 0.992 95 V HN 0.625 nan 8.190 nan 0.000 0.471 96 Y N 4.799 124.960 120.300 -0.231 0.000 2.328 96 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 96 Y C -0.228 175.626 175.900 -0.077 0.000 1.008 96 Y CA -0.435 57.632 58.100 -0.056 0.000 1.129 96 Y CB 1.117 39.612 38.460 0.058 0.000 1.185 96 Y HN 0.533 nan 8.280 nan 0.000 0.476 97 Y N 1.471 121.969 120.300 0.331 0.000 2.468 97 Y HA 0.534 5.084 4.550 -0.000 0.000 0.342 97 Y C -0.025 175.884 175.900 0.013 0.000 1.021 97 Y CA -1.547 56.690 58.100 0.228 0.000 1.079 97 Y CB 1.312 39.960 38.460 0.313 0.000 1.226 97 Y HN 0.668 nan 8.280 nan 0.000 0.460 98 c N 0.735 119.259 118.600 -0.128 0.000 2.341 98 c HA 0.983 5.553 4.570 -0.000 0.000 0.338 98 c C 0.013 173.840 174.090 -0.438 0.000 1.257 98 c CA -0.818 55.085 56.329 -0.711 0.000 1.883 98 c CB -0.143 41.700 42.510 -1.111 0.000 2.334 98 c HN 0.971 nan 8.230 nan 0.000 0.524 99 A N 3.589 126.061 122.820 -0.579 0.000 2.375 99 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 99 A C -0.244 177.122 177.584 -0.363 0.000 1.066 99 A CA -0.546 51.079 52.037 -0.685 0.000 0.722 99 A CB 0.733 18.863 19.000 -1.449 0.000 1.206 99 A HN 1.006 nan 8.150 nan 0.000 0.435 100 R N 1.217 121.554 120.500 -0.272 0.000 2.590 100 R HA 0.085 4.425 4.340 -0.000 0.000 0.274 100 R C 1.068 177.318 176.300 -0.084 0.000 1.061 100 R CA 0.259 56.247 56.100 -0.186 0.000 1.081 100 R CB 0.584 30.680 30.300 -0.339 0.000 0.984 100 R HN 0.911 nan 8.270 nan 0.000 0.448 101 E N 2.653 122.852 120.200 -0.003 0.000 2.031 101 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 101 E C 0.485 177.057 176.600 -0.047 0.000 0.994 101 E CA 1.754 58.138 56.400 -0.028 0.000 0.800 101 E CB -0.146 29.526 29.700 -0.048 0.000 0.752 101 E HN 0.898 nan 8.360 nan 0.000 0.447 102 G N -1.972 106.879 108.800 0.086 0.000 2.710 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.668 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.668 102 G C -0.067 174.947 174.900 0.190 0.000 1.320 102 G CA 0.031 45.204 45.100 0.122 0.000 0.860 102 G HN 0.433 nan 8.290 nan 0.000 0.538 103 H N -1.127 118.032 119.070 0.148 0.000 2.917 103 H HA 0.237 4.793 4.556 -0.000 0.000 0.247 103 H C 2.775 178.067 175.328 -0.060 0.000 1.237 103 H CA 0.670 56.699 56.048 -0.032 0.000 1.711 103 H CB 0.005 29.738 29.762 -0.048 0.000 1.466 103 H HN 0.504 nan 8.280 nan 0.000 0.560 104 T N 0.946 115.576 114.554 0.127 0.000 2.668 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.262 104 T C 0.904 175.603 174.700 -0.002 0.000 1.045 104 T CA 1.001 63.119 62.100 0.031 0.000 1.152 104 T CB -0.417 68.470 68.868 0.033 0.000 0.864 104 T HN 0.355 nan 8.240 nan 0.000 0.419 105 A N 1.293 124.116 122.820 0.006 0.000 2.310 105 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 105 A C 0.022 177.574 177.584 -0.053 0.000 1.269 105 A CA -0.319 51.700 52.037 -0.030 0.000 0.909 105 A CB -0.316 18.665 19.000 -0.033 0.000 1.144 105 A HN 0.592 nan 8.150 nan 0.000 0.540 106 A N 3.988 126.751 122.820 -0.095 0.000 2.612 106 A HA 0.859 5.178 4.320 -0.000 0.000 0.293 106 A C -3.053 174.384 177.584 -0.245 0.000 1.075 106 A CA -1.096 50.840 52.037 -0.167 0.000 0.680 106 A CB 0.569 19.474 19.000 -0.159 0.000 1.279 106 A HN 0.620 nan 8.150 nan 0.000 0.411 107 P HA 0.779 nan 4.420 nan 0.000 0.281 107 P C -0.943 176.056 177.300 -0.501 0.000 1.281 107 P CA -0.319 62.408 63.100 -0.622 0.000 0.811 107 P CB -0.035 30.929 31.700 -1.228 0.000 1.154 108 F N -1.018 118.846 119.950 -0.143 0.000 2.975 108 F HA -0.153 4.374 4.527 -0.000 0.000 0.319 108 F C 0.953 176.688 175.800 -0.109 0.000 0.976 108 F CA 0.340 58.178 58.000 -0.271 0.000 1.072 108 F CB -2.995 35.855 39.000 -0.249 0.000 1.165 108 F HN 0.386 nan 8.300 nan 0.000 0.758 109 D N -0.887 119.503 120.400 -0.017 0.000 2.194 109 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 109 D C 0.335 176.468 176.300 -0.279 0.000 0.964 109 D CA 1.351 55.283 54.000 -0.112 0.000 0.846 109 D CB -0.014 40.703 40.800 -0.139 0.000 0.962 109 D HN 0.454 nan 8.370 nan 0.000 0.490 110 Y N -1.625 118.633 120.300 -0.071 0.000 2.477 110 Y HA 0.459 5.009 4.550 0.000 0.000 0.347 110 Y C -0.903 174.974 175.900 -0.039 0.000 0.981 110 Y CA -1.183 56.907 58.100 -0.016 0.000 1.033 110 Y CB 1.668 40.019 38.460 -0.182 0.000 1.245 110 Y HN -0.226 nan 8.280 nan 0.000 0.455 111 W N 0.625 121.948 121.300 0.039 0.000 2.844 111 W HA 0.685 5.345 4.660 0.000 0.000 0.340 111 W C 0.307 176.847 176.519 0.036 0.000 1.093 111 W CA -1.208 56.122 57.345 -0.025 0.000 1.212 111 W CB 1.447 30.817 29.460 -0.150 0.000 1.422 111 W HN 0.697 nan 8.180 nan 0.000 0.515 112 G N 1.087 110.061 108.800 0.289 0.000 2.640 112 G HA2 0.177 4.137 3.960 -0.000 0.000 0.269 112 G HA3 0.177 4.137 3.960 -0.000 0.000 0.269 112 G C 0.780 175.885 174.900 0.343 0.000 1.267 112 G CA -0.248 45.004 45.100 0.253 0.000 0.979 112 G HN 0.545 nan 8.290 nan 0.000 0.513 113 Q N -0.404 119.546 119.800 0.249 0.000 2.230 113 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 113 Q C 0.918 177.096 176.000 0.297 0.000 0.963 113 Q CA 1.237 57.179 55.803 0.232 0.000 0.866 113 Q CB -0.418 28.395 28.738 0.124 0.000 0.931 113 Q HN 1.864 nan 8.270 nan 0.000 0.452 114 G N 0.729 109.664 108.800 0.225 0.000 2.719 114 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 114 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 114 G C -1.130 173.710 174.900 -0.101 0.000 1.201 114 G CA -0.081 44.914 45.100 -0.176 0.000 0.768 114 G HN 0.456 nan 8.290 nan 0.000 0.629 115 S N 0.396 116.036 115.700 -0.099 0.000 2.659 115 S HA 0.589 5.059 4.470 -0.000 0.000 0.312 115 S C -0.130 174.464 174.600 -0.010 0.000 1.114 115 S CA -0.634 57.551 58.200 -0.025 0.000 1.063 115 S CB 1.214 64.434 63.200 0.033 0.000 0.996 115 S HN 1.788 nan 8.310 nan 0.000 0.478 116 L N 6.768 127.968 121.223 -0.039 0.000 2.418 116 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 116 L C -0.951 175.920 176.870 0.002 0.000 1.135 116 L CA 0.404 55.232 54.840 -0.021 0.000 0.870 116 L CB 0.633 42.656 42.059 -0.061 0.000 1.154 116 L HN 0.488 nan 8.230 nan 0.000 0.462 117 V N 4.819 124.782 119.914 0.083 0.000 2.384 117 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 117 V C 0.169 176.285 176.094 0.036 0.000 1.020 117 V CA -0.493 61.822 62.300 0.026 0.000 0.850 117 V CB 1.594 33.391 31.823 -0.044 0.000 0.987 117 V HN 0.847 nan 8.190 nan 0.000 0.436 118 T N 4.537 119.082 114.554 -0.015 0.000 2.758 118 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 118 T C -0.141 174.576 174.700 0.029 0.000 0.981 118 T CA -0.348 61.752 62.100 -0.000 0.000 0.965 118 T CB 1.489 70.317 68.868 -0.068 0.000 0.927 118 T HN 0.326 nan 8.240 nan 0.000 0.448 119 V N 3.777 123.723 119.914 0.054 0.000 2.455 119 V HA 0.637 4.757 4.120 -0.000 0.000 0.273 119 V C 0.364 176.515 176.094 0.095 0.000 1.045 119 V CA 0.008 62.343 62.300 0.058 0.000 0.976 119 V CB 0.799 32.651 31.823 0.049 0.000 0.993 119 V HN 0.978 nan 8.190 nan 0.000 0.475 120 S N 2.983 118.745 115.700 0.103 0.000 2.586 120 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 120 S C 0.468 175.133 174.600 0.108 0.000 1.131 120 S CA 0.059 58.344 58.200 0.142 0.000 0.848 120 S CB 1.872 65.248 63.200 0.293 0.000 1.091 120 S HN 0.845 nan 8.310 nan 0.000 0.453 121 S N 1.837 117.583 115.700 0.076 0.000 2.535 121 S HA 0.527 4.997 4.470 -0.000 0.000 0.214 121 S C 0.959 175.584 174.600 0.042 0.000 0.980 121 S CA 0.251 58.479 58.200 0.047 0.000 0.907 121 S CB -0.060 63.153 63.200 0.022 0.000 0.790 121 S HN 1.201 nan 8.310 nan 0.000 0.510 122 A N 1.889 124.736 122.820 0.045 0.000 2.386 122 A HA 0.594 4.914 4.320 -0.000 0.000 0.246 122 A C 0.494 178.127 177.584 0.082 0.000 1.089 122 A CA -0.182 51.847 52.037 -0.014 0.000 0.790 122 A CB 0.143 19.011 19.000 -0.220 0.000 1.042 122 A HN 0.350 nan 8.150 nan 0.000 0.497 123 S N -1.004 114.726 115.700 0.050 0.000 2.616 123 S HA 0.547 5.017 4.470 -0.000 0.000 0.277 123 S C 0.524 175.258 174.600 0.223 0.000 1.234 123 S CA 0.040 58.305 58.200 0.109 0.000 1.028 123 S CB 0.395 63.629 63.200 0.057 0.000 0.988 123 S HN 1.275 nan 8.310 nan 0.000 0.522 124 T N 1.103 115.794 114.554 0.229 0.000 2.899 124 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 124 T C -0.498 174.357 174.700 0.259 0.000 1.033 124 T CA -0.600 61.686 62.100 0.311 0.000 1.084 124 T CB 0.741 69.747 68.868 0.229 0.000 0.979 124 T HN 0.576 nan 8.240 nan 0.000 0.532 125 K N 1.319 121.903 120.400 0.305 0.000 2.601 125 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 125 K C 0.105 176.764 176.600 0.099 0.000 0.966 125 K CA -0.477 55.918 56.287 0.181 0.000 0.827 125 K CB 1.274 33.867 32.500 0.154 0.000 1.178 125 K HN 0.961 nan 8.250 nan 0.000 0.437 126 G N 4.129 112.969 108.800 0.065 0.000 2.527 126 G HA2 0.345 4.305 3.960 -0.000 0.000 0.248 126 G HA3 0.345 4.305 3.960 -0.000 0.000 0.248 126 G C -2.322 172.529 174.900 -0.082 0.000 1.231 126 G CA -1.110 43.966 45.100 -0.041 0.000 0.838 126 G HN 0.537 nan 8.290 nan 0.000 0.570 127 P HA 0.261 nan 4.420 nan 0.000 0.278 127 P C -0.412 176.812 177.300 -0.126 0.000 1.258 127 P CA -0.419 62.625 63.100 -0.094 0.000 0.811 127 P CB 1.517 33.090 31.700 -0.213 0.000 1.063 128 S N -0.090 115.506 115.700 -0.172 0.000 2.508 128 S HA 0.404 4.874 4.470 -0.000 0.000 0.284 128 S C -0.228 174.000 174.600 -0.620 0.000 1.192 128 S CA -0.563 57.415 58.200 -0.371 0.000 1.070 128 S CB 0.601 63.559 63.200 -0.404 0.000 1.004 128 S HN 0.179 nan 8.310 nan 0.000 0.493 129 V N 4.718 124.262 119.914 -0.617 0.000 2.384 129 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 129 V C -1.141 174.616 176.094 -0.562 0.000 1.020 129 V CA -0.604 61.384 62.300 -0.520 0.000 0.850 129 V CB 0.606 32.272 31.823 -0.261 0.000 0.987 129 V HN 0.707 nan 8.190 nan 0.000 0.436 130 F N 5.593 125.559 119.950 0.027 0.000 2.546 130 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 130 F C -2.239 173.594 175.800 0.054 0.000 1.076 130 F CA -3.169 54.853 58.000 0.037 0.000 0.928 130 F CB 1.705 40.728 39.000 0.038 0.000 1.189 130 F HN 0.265 nan 8.300 nan 0.000 0.465 131 P HA 0.260 nan 4.420 nan 0.000 0.275 131 P C -0.914 176.496 177.300 0.183 0.000 1.228 131 P CA -0.179 63.037 63.100 0.193 0.000 0.786 131 P CB 1.321 33.118 31.700 0.162 0.000 0.927 132 L N 2.100 123.429 121.223 0.177 0.000 2.371 132 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 132 L C 0.850 177.787 176.870 0.112 0.000 1.054 132 L CA -0.806 54.115 54.840 0.136 0.000 0.924 132 L CB 0.611 42.753 42.059 0.138 0.000 1.295 132 L HN 0.356 nan 8.230 nan 0.000 0.441 133 A N 4.604 127.480 122.820 0.093 0.000 2.425 133 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 133 A C -2.064 175.549 177.584 0.048 0.000 1.084 133 A CA -0.959 51.124 52.037 0.077 0.000 0.781 133 A CB -0.298 18.745 19.000 0.072 0.000 1.019 133 A HN 0.380 nan 8.150 nan 0.000 0.490 134 P HA 0.239 nan 4.420 nan 0.000 0.269 134 P C -0.125 177.187 177.300 0.020 0.000 1.209 134 P CA 0.261 63.367 63.100 0.011 0.000 0.776 134 P CB 1.092 32.793 31.700 0.001 0.000 0.876 135 S N -0.209 115.498 115.700 0.012 0.000 2.757 135 S HA 0.291 4.761 4.470 -0.000 0.000 0.285 135 S C 1.152 175.757 174.600 0.009 0.000 1.196 135 S CA 0.138 58.346 58.200 0.014 0.000 0.856 135 S CB 0.319 63.528 63.200 0.016 0.000 1.212 135 S HN 0.342 nan 8.310 nan 0.000 0.516 136 S N 0.963 116.669 115.700 0.009 0.000 2.402 136 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 136 S C 1.222 175.824 174.600 0.005 0.000 1.021 136 S CA 0.652 58.856 58.200 0.006 0.000 0.974 136 S CB -0.670 62.534 63.200 0.007 0.000 0.800 136 S HN 0.697 nan 8.310 nan 0.000 0.484 137 K N 2.033 122.436 120.400 0.005 0.000 2.487 137 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 137 K C 0.770 177.372 176.600 0.004 0.000 1.027 137 K CA 0.632 56.922 56.287 0.004 0.000 1.054 137 K CB -0.077 32.425 32.500 0.004 0.000 0.824 137 K HN 0.569 nan 8.250 nan 0.000 0.510 138 S N 0.093 115.795 115.700 0.003 0.000 2.526 138 S HA 0.206 4.676 4.470 -0.000 0.000 0.220 138 S C -0.572 174.025 174.600 -0.004 0.000 1.159 138 S CA -0.662 57.538 58.200 0.001 0.000 1.196 138 S CB 0.607 63.808 63.200 0.002 0.000 1.225 138 S HN -0.072 nan 8.310 nan 0.000 0.432 139 T N 2.057 116.609 114.554 -0.002 0.000 2.847 139 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 139 T C -1.095 173.603 174.700 -0.003 0.000 0.998 139 T CA -0.426 61.672 62.100 -0.004 0.000 0.967 139 T CB 1.564 70.432 68.868 -0.000 0.000 0.954 139 T HN 0.411 nan 8.240 nan 0.000 0.441 140 S N 2.490 118.187 115.700 -0.005 0.000 2.707 140 S HA 0.559 5.029 4.470 -0.000 0.000 0.303 140 S C 0.941 175.539 174.600 -0.004 0.000 1.132 140 S CA 0.159 58.358 58.200 -0.003 0.000 1.046 140 S CB 0.570 63.769 63.200 -0.001 0.000 1.004 140 S HN 1.202 nan 8.310 nan 0.000 0.483 141 G N 3.115 111.914 108.800 -0.002 0.000 2.441 141 G HA2 0.014 3.974 3.960 -0.000 0.000 0.298 141 G HA3 0.014 3.974 3.960 -0.000 0.000 0.298 141 G C 1.280 176.178 174.900 -0.003 0.000 0.949 141 G CA 0.900 45.999 45.100 -0.002 0.000 1.072 141 G HN 2.242 nan 8.290 nan 0.000 0.512 142 G N -2.005 106.793 108.800 -0.003 0.000 2.217 142 G HA2 0.010 3.970 3.960 -0.000 0.000 0.246 142 G HA3 0.010 3.970 3.960 -0.000 0.000 0.246 142 G C 0.759 175.654 174.900 -0.007 0.000 0.990 142 G CA 1.192 46.290 45.100 -0.003 0.000 0.627 142 G HN 2.438 nan 8.290 nan 0.000 0.522 143 T N -1.403 113.143 114.554 -0.013 0.000 2.929 143 T HA 0.867 5.217 4.350 -0.000 0.000 0.284 143 T C -0.039 174.644 174.700 -0.030 0.000 1.014 143 T CA 0.426 62.511 62.100 -0.025 0.000 1.051 143 T CB 2.358 71.208 68.868 -0.030 0.000 1.028 143 T HN 1.758 nan 8.240 nan 0.000 0.485 144 A N 1.056 123.847 122.820 -0.049 0.000 2.365 144 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 144 A C -0.035 177.493 177.584 -0.094 0.000 1.091 144 A CA -0.932 51.071 52.037 -0.056 0.000 0.763 144 A CB 1.069 20.039 19.000 -0.050 0.000 1.248 144 A HN 1.421 nan 8.150 nan 0.000 0.442 145 A N 1.479 124.257 122.820 -0.071 0.000 2.312 145 A HA 0.806 5.126 4.320 -0.000 0.000 0.326 145 A C -0.428 177.101 177.584 -0.091 0.000 1.172 145 A CA -0.340 51.646 52.037 -0.085 0.000 0.821 145 A CB 0.274 19.259 19.000 -0.025 0.000 1.166 145 A HN 1.958 nan 8.150 nan 0.000 0.493 146 L N -0.525 120.611 121.223 -0.144 0.000 2.502 146 L HA 1.090 5.430 4.340 -0.000 0.000 0.253 146 L C 0.021 176.854 176.870 -0.061 0.000 1.070 146 L CA -0.003 54.781 54.840 -0.094 0.000 0.871 146 L CB 1.318 43.297 42.059 -0.134 0.000 1.487 146 L HN 1.401 nan 8.230 nan 0.000 0.408 147 G N -1.564 107.314 108.800 0.131 0.000 2.341 147 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 147 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 147 G C -2.077 173.099 174.900 0.460 0.000 1.274 147 G CA -0.182 45.139 45.100 0.368 0.000 0.853 147 G HN 0.840 nan 8.290 nan 0.000 0.493 148 c N -0.583 118.257 118.600 0.401 0.000 2.686 148 c HA 0.692 5.262 4.570 -0.000 0.000 0.318 148 c C -0.522 173.670 174.090 0.170 0.000 1.160 148 c CA -0.592 55.865 56.329 0.213 0.000 1.396 148 c CB 0.893 43.426 42.510 0.038 0.000 1.924 148 c HN 0.839 nan 8.230 nan 0.000 0.471 149 L N 4.208 125.521 121.223 0.151 0.000 2.264 149 L HA 0.682 5.022 4.340 -0.000 0.000 0.289 149 L C -0.552 176.345 176.870 0.046 0.000 1.044 149 L CA 0.279 55.209 54.840 0.151 0.000 0.807 149 L CB 1.002 43.207 42.059 0.244 0.000 1.192 149 L HN 0.524 nan 8.230 nan 0.000 0.425 150 V N 6.024 125.974 119.914 0.060 0.000 2.293 150 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 150 V C 0.071 176.250 176.094 0.143 0.000 1.021 150 V CA -0.666 61.631 62.300 -0.006 0.000 0.815 150 V CB 0.722 32.507 31.823 -0.063 0.000 1.025 150 V HN 0.772 nan 8.190 nan 0.000 0.448 151 K N 2.727 123.174 120.400 0.078 0.000 2.267 151 K HA 0.472 4.792 4.320 -0.000 0.000 0.246 151 K C -0.676 176.020 176.600 0.160 0.000 0.954 151 K CA -0.536 55.847 56.287 0.159 0.000 0.824 151 K CB 1.251 33.852 32.500 0.168 0.000 1.167 151 K HN 0.594 nan 8.250 nan 0.000 0.431 152 D N 1.616 122.087 120.400 0.118 0.000 2.718 152 D HA -0.209 4.431 4.640 -0.000 0.000 0.242 152 D C -1.236 175.123 176.300 0.100 0.000 1.123 152 D CA 1.252 55.291 54.000 0.066 0.000 0.690 152 D CB -1.631 39.209 40.800 0.067 0.000 1.059 152 D HN 0.492 nan 8.370 nan 0.000 0.429 153 Y N -1.657 118.651 120.300 0.012 0.000 2.562 153 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 153 Y C -0.919 175.103 175.900 0.204 0.000 1.025 153 Y CA -1.840 56.214 58.100 -0.077 0.000 1.082 153 Y CB 1.550 39.751 38.460 -0.432 0.000 1.264 153 Y HN -0.048 nan 8.280 nan 0.000 0.478 154 F N 3.192 123.236 119.950 0.156 0.000 2.650 154 F HA 0.682 5.209 4.527 -0.000 0.000 0.310 154 F C -2.995 173.040 175.800 0.392 0.000 1.112 154 F CA -2.153 56.011 58.000 0.274 0.000 0.986 154 F CB 2.375 41.461 39.000 0.145 0.000 1.285 154 F HN 0.460 nan 8.300 nan 0.000 0.440 155 P HA 0.246 nan 4.420 nan 0.000 0.317 155 P C -0.983 176.229 177.300 -0.147 0.000 1.307 155 P CA -0.209 62.302 63.100 -0.982 0.000 0.749 155 P CB 1.026 32.110 31.700 -1.026 0.000 1.377 156 E N 0.079 120.072 120.200 -0.345 0.000 2.410 156 E HA 0.185 4.535 4.350 -0.000 0.000 0.255 156 E C -1.837 174.687 176.600 -0.125 0.000 1.194 156 E CA -1.158 55.139 56.400 -0.172 0.000 0.955 156 E CB -0.483 28.994 29.700 -0.372 0.000 0.988 156 E HN 0.447 nan 8.360 nan 0.000 0.461 157 P HA 0.256 nan 4.420 nan 0.000 0.288 157 P C -1.154 176.143 177.300 -0.004 0.000 1.297 157 P CA -0.571 62.511 63.100 -0.029 0.000 0.864 157 P CB 1.394 33.055 31.700 -0.064 0.000 1.237 158 V N -0.307 119.569 119.914 -0.063 0.000 2.715 158 V HA 0.493 4.612 4.120 -0.000 0.000 0.310 158 V C -0.640 175.381 176.094 -0.122 0.000 1.054 158 V CA -0.361 61.838 62.300 -0.169 0.000 0.928 158 V CB 1.864 33.375 31.823 -0.519 0.000 1.007 158 V HN 0.562 nan 8.190 nan 0.000 0.437 159 T N 5.589 120.076 114.554 -0.113 0.000 2.767 159 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 159 T C -0.653 173.983 174.700 -0.107 0.000 0.973 159 T CA -0.242 61.806 62.100 -0.085 0.000 0.996 159 T CB 1.242 70.066 68.868 -0.073 0.000 0.927 159 T HN 0.527 nan 8.240 nan 0.000 0.456 160 V N 3.822 123.681 119.914 -0.092 0.000 2.487 160 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 160 V C 0.076 176.098 176.094 -0.120 0.000 1.028 160 V CA -0.803 61.410 62.300 -0.146 0.000 0.860 160 V CB 1.748 33.489 31.823 -0.137 0.000 0.991 160 V HN 1.058 nan 8.190 nan 0.000 0.427 161 S N 2.692 118.277 115.700 -0.192 0.000 2.677 161 S HA 0.809 5.279 4.470 -0.000 0.000 0.304 161 S C -1.580 172.872 174.600 -0.247 0.000 1.108 161 S CA -0.839 57.304 58.200 -0.095 0.000 0.944 161 S CB 1.824 65.004 63.200 -0.033 0.000 1.127 161 S HN 0.526 nan 8.310 nan 0.000 0.511 162 W N 0.853 122.163 121.300 0.017 0.000 2.532 162 W HA 0.535 5.195 4.660 -0.000 0.000 0.321 162 W C -0.180 176.366 176.519 0.046 0.000 1.037 162 W CA -0.194 57.175 57.345 0.041 0.000 1.220 162 W CB 0.920 30.410 29.460 0.050 0.000 1.361 162 W HN 0.834 nan 8.180 nan 0.000 0.468 163 N N 1.963 120.812 118.700 0.247 0.000 2.740 163 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 163 N C 0.202 175.764 175.510 0.087 0.000 1.062 163 N CA 1.633 54.776 53.050 0.155 0.000 0.704 163 N CB -1.734 36.862 38.487 0.182 0.000 0.968 163 N HN 0.526 nan 8.380 nan 0.000 0.547 164 S N -3.119 112.607 115.700 0.044 0.000 3.521 164 S HA -0.159 4.311 4.470 -0.000 0.000 0.328 164 S C 1.424 176.044 174.600 0.034 0.000 1.165 164 S CA 1.850 60.061 58.200 0.019 0.000 0.941 164 S CB -1.533 61.674 63.200 0.012 0.000 0.951 164 S HN 1.670 nan 8.310 nan 0.000 0.539 165 G N -0.392 108.444 108.800 0.061 0.000 2.232 165 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.226 165 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.226 165 G C 0.830 175.772 174.900 0.070 0.000 0.996 165 G CA 0.789 45.926 45.100 0.061 0.000 0.626 165 G HN 1.673 nan 8.290 nan 0.000 0.509 166 A N -0.743 122.121 122.820 0.074 0.000 2.119 166 A HA 0.565 4.885 4.320 -0.000 0.000 0.217 166 A C 1.084 178.718 177.584 0.084 0.000 1.153 166 A CA 1.693 53.769 52.037 0.066 0.000 0.692 166 A CB 0.028 19.060 19.000 0.053 0.000 0.799 166 A HN 1.324 nan 8.150 nan 0.000 0.458 167 L N 0.442 121.743 121.223 0.130 0.000 2.319 167 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 167 L C 0.692 177.626 176.870 0.108 0.000 1.005 167 L CA 0.893 55.808 54.840 0.125 0.000 0.828 167 L CB 1.544 43.722 42.059 0.199 0.000 1.227 167 L HN 0.250 nan 8.230 nan 0.000 0.415 168 T N -0.881 113.696 114.554 0.038 0.000 3.051 168 T HA 0.178 4.528 4.350 -0.000 0.000 0.254 168 T C 0.737 175.407 174.700 -0.050 0.000 0.916 168 T CA 0.421 62.531 62.100 0.017 0.000 0.894 168 T CB -0.206 68.675 68.868 0.021 0.000 1.251 168 T HN 0.477 nan 8.240 nan 0.000 0.517 169 S N 0.890 116.554 115.700 -0.060 0.000 2.549 169 S HA 0.449 4.919 4.470 -0.000 0.000 0.283 169 S C 1.593 176.097 174.600 -0.161 0.000 1.320 169 S CA 0.797 58.941 58.200 -0.093 0.000 1.058 169 S CB -0.312 62.850 63.200 -0.064 0.000 0.882 169 S HN 1.524 nan 8.310 nan 0.000 0.498 170 G N 2.773 111.449 108.800 -0.207 0.000 2.168 170 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 170 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 170 G C 0.044 174.699 174.900 -0.409 0.000 0.997 170 G CA 0.286 45.212 45.100 -0.290 0.000 0.708 170 G HN 0.922 nan 8.290 nan 0.000 0.520 171 V N 1.762 121.445 119.914 -0.384 0.000 2.509 171 V HA 0.528 4.648 4.120 -0.000 0.000 0.284 171 V C 0.124 175.975 176.094 -0.405 0.000 1.047 171 V CA -0.710 61.391 62.300 -0.333 0.000 0.952 171 V CB 1.519 33.256 31.823 -0.143 0.000 0.988 171 V HN 0.360 nan 8.190 nan 0.000 0.469 172 H N 2.237 121.230 119.070 -0.130 0.000 2.860 172 H HA 0.348 4.904 4.556 0.000 0.000 0.312 172 H C -0.471 174.696 175.328 -0.268 0.000 0.995 172 H CA -0.420 55.448 56.048 -0.300 0.000 1.311 172 H CB 1.756 31.224 29.762 -0.491 0.000 1.478 172 H HN 0.519 nan 8.280 nan 0.000 0.508 173 T N 5.397 119.905 114.554 -0.077 0.000 2.910 173 T HA 0.224 4.574 4.350 -0.000 0.000 0.323 173 T C 0.473 175.157 174.700 -0.026 0.000 1.091 173 T CA -0.477 61.647 62.100 0.040 0.000 0.960 173 T CB -0.448 68.474 68.868 0.090 0.000 1.024 173 T HN 0.187 nan 8.240 nan 0.000 0.509 174 F N 3.725 123.749 119.950 0.123 0.000 2.506 174 F HA 0.262 4.789 4.527 -0.000 0.000 0.351 174 F C -1.485 174.369 175.800 0.089 0.000 1.136 174 F CA -2.006 56.050 58.000 0.092 0.000 1.298 174 F CB -0.179 38.870 39.000 0.082 0.000 1.145 174 F HN 0.330 nan 8.300 nan 0.000 0.593 175 P HA 0.055 nan 4.420 nan 0.000 0.264 175 P C -0.780 176.643 177.300 0.206 0.000 1.183 175 P CA -0.029 63.175 63.100 0.174 0.000 0.763 175 P CB 0.349 32.137 31.700 0.147 0.000 0.807 176 A N 3.267 126.200 122.820 0.188 0.000 2.466 176 A HA 0.400 4.720 4.320 -0.000 0.000 0.238 176 A C 0.317 178.038 177.584 0.228 0.000 1.074 176 A CA -0.163 52.012 52.037 0.231 0.000 0.774 176 A CB -0.118 19.025 19.000 0.239 0.000 1.015 176 A HN 0.478 nan 8.150 nan 0.000 0.498 177 V N 0.075 120.116 119.914 0.211 0.000 2.769 177 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 177 V C -0.306 175.854 176.094 0.110 0.000 1.058 177 V CA -1.064 61.324 62.300 0.146 0.000 0.952 177 V CB 1.375 33.244 31.823 0.076 0.000 1.019 177 V HN 0.947 nan 8.190 nan 0.000 0.445 178 L N 3.427 124.650 121.223 -0.001 0.000 2.275 178 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 178 L C 0.194 176.962 176.870 -0.170 0.000 1.046 178 L CA 0.368 55.061 54.840 -0.246 0.000 0.805 178 L CB 1.093 43.003 42.059 -0.248 0.000 1.193 178 L HN 0.924 nan 8.230 nan 0.000 0.426 179 Q N 2.653 122.334 119.800 -0.199 0.000 2.199 179 Q HA 0.338 4.678 4.340 -0.000 0.000 0.232 179 Q C 1.103 177.029 176.000 -0.123 0.000 0.969 179 Q CA -0.493 55.239 55.803 -0.117 0.000 0.925 179 Q CB 1.068 29.754 28.738 -0.086 0.000 1.198 179 Q HN 0.756 nan 8.270 nan 0.000 0.494 180 S N 0.679 116.329 115.700 -0.083 0.000 2.387 180 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 180 S C 1.861 176.407 174.600 -0.090 0.000 1.035 180 S CA 1.818 59.972 58.200 -0.076 0.000 1.014 180 S CB -0.337 62.832 63.200 -0.053 0.000 0.836 180 S HN 0.760 nan 8.310 nan 0.000 0.466 181 S N 0.391 116.035 115.700 -0.093 0.000 2.469 181 S HA 0.143 4.613 4.470 -0.000 0.000 0.238 181 S C 1.671 176.181 174.600 -0.150 0.000 0.998 181 S CA 0.985 59.124 58.200 -0.103 0.000 0.957 181 S CB -0.553 62.597 63.200 -0.084 0.000 0.764 181 S HN 0.881 nan 8.310 nan 0.000 0.514 182 G N 0.314 109.003 108.800 -0.185 0.000 2.176 182 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 182 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 182 G C -0.111 174.613 174.900 -0.292 0.000 0.986 182 G CA 0.099 45.048 45.100 -0.252 0.000 0.643 182 G HN 0.527 nan 8.290 nan 0.000 0.522 183 L N -0.249 120.833 121.223 -0.235 0.000 2.375 183 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 183 L C 0.495 177.166 176.870 -0.332 0.000 1.058 183 L CA -1.483 53.244 54.840 -0.187 0.000 0.803 183 L CB 0.720 42.728 42.059 -0.085 0.000 1.212 183 L HN 0.059 nan 8.230 nan 0.000 0.451 184 Y N -0.107 119.974 120.300 -0.365 0.000 2.403 184 Y HA 0.522 5.072 4.550 -0.000 0.000 0.323 184 Y C 0.431 176.082 175.900 -0.416 0.000 1.226 184 Y CA -0.155 57.665 58.100 -0.466 0.000 1.235 184 Y CB 2.017 40.020 38.460 -0.762 0.000 1.248 184 Y HN 0.509 nan 8.280 nan 0.000 0.489 185 S N 2.268 118.000 115.700 0.053 0.000 2.549 185 S HA 0.826 5.296 4.470 -0.000 0.000 0.280 185 S C -1.816 172.941 174.600 0.261 0.000 1.109 185 S CA -0.622 57.687 58.200 0.182 0.000 0.905 185 S CB 0.692 63.961 63.200 0.115 0.000 1.081 185 S HN 0.582 nan 8.310 nan 0.000 0.477 186 L N 1.346 122.755 121.223 0.309 0.000 2.409 186 L HA 0.983 5.323 4.340 -0.000 0.000 0.255 186 L C -0.666 176.334 176.870 0.217 0.000 1.027 186 L CA -0.619 54.377 54.840 0.260 0.000 0.834 186 L CB 1.531 43.762 42.059 0.285 0.000 1.426 186 L HN 0.617 nan 8.230 nan 0.000 0.411 187 S N -0.158 115.692 115.700 0.250 0.000 2.536 187 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 187 S C -0.514 174.331 174.600 0.408 0.000 1.083 187 S CA -0.444 57.918 58.200 0.270 0.000 0.995 187 S CB 1.529 64.838 63.200 0.181 0.000 1.058 187 S HN 1.045 nan 8.310 nan 0.000 0.488 188 S N 1.382 117.303 115.700 0.368 0.000 2.605 188 S HA 0.681 5.151 4.470 -0.000 0.000 0.308 188 S C -0.584 174.310 174.600 0.491 0.000 1.113 188 S CA -0.535 57.922 58.200 0.427 0.000 1.049 188 S CB 0.335 63.781 63.200 0.409 0.000 1.001 188 S HN 1.500 nan 8.310 nan 0.000 0.480 189 V N 2.644 122.770 119.914 0.353 0.000 2.864 189 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 189 V C -0.603 175.418 176.094 -0.121 0.000 1.073 189 V CA -0.745 61.653 62.300 0.162 0.000 0.956 189 V CB 1.525 33.490 31.823 0.235 0.000 1.023 189 V HN 0.711 nan 8.190 nan 0.000 0.435 190 V N 2.952 122.652 119.914 -0.357 0.000 2.760 190 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 190 V C -0.044 175.826 176.094 -0.374 0.000 1.077 190 V CA 0.471 62.468 62.300 -0.505 0.000 0.910 190 V CB 2.545 33.807 31.823 -0.935 0.000 1.008 190 V HN 1.405 nan 8.190 nan 0.000 0.424 191 T N 4.389 118.779 114.554 -0.274 0.000 2.767 191 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 191 T C -0.252 174.311 174.700 -0.228 0.000 0.963 191 T CA -0.199 61.779 62.100 -0.203 0.000 1.019 191 T CB 1.114 69.917 68.868 -0.108 0.000 0.923 191 T HN 1.397 nan 8.240 nan 0.000 0.468 192 V N -0.257 119.516 119.914 -0.236 0.000 3.155 192 V HA 0.844 4.964 4.120 -0.000 0.000 0.313 192 V C -3.104 172.940 176.094 -0.084 0.000 1.162 192 V CA -3.471 58.718 62.300 -0.184 0.000 1.048 192 V CB 1.292 32.925 31.823 -0.318 0.000 1.092 192 V HN 0.593 nan 8.190 nan 0.000 0.447 193 P HA 0.214 nan 4.420 nan 0.000 0.267 193 P C 0.826 178.134 177.300 0.014 0.000 1.205 193 P CA 0.404 63.506 63.100 0.003 0.000 0.765 193 P CB 0.983 32.698 31.700 0.025 0.000 0.828 194 S N 1.543 117.246 115.700 0.005 0.000 2.423 194 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 194 S C 1.857 176.474 174.600 0.029 0.000 1.014 194 S CA 1.271 59.479 58.200 0.014 0.000 0.965 194 S CB -1.295 61.909 63.200 0.006 0.000 0.785 194 S HN 0.505 nan 8.310 nan 0.000 0.495 195 S N 2.449 118.164 115.700 0.025 0.000 2.399 195 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 195 S C 1.679 176.300 174.600 0.034 0.000 1.022 195 S CA 1.085 59.300 58.200 0.025 0.000 0.983 195 S CB -0.873 62.339 63.200 0.018 0.000 0.803 195 S HN 0.790 nan 8.310 nan 0.000 0.480 196 S N 0.240 115.971 115.700 0.051 0.000 2.574 196 S HA 0.405 4.875 4.470 -0.000 0.000 0.242 196 S C 1.030 175.682 174.600 0.087 0.000 0.982 196 S CA -0.534 57.700 58.200 0.057 0.000 0.977 196 S CB -0.033 63.200 63.200 0.055 0.000 0.814 196 S HN 0.221 nan 8.310 nan 0.000 0.464 197 L N 2.255 123.537 121.223 0.098 0.000 2.191 197 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 197 L C 2.384 179.305 176.870 0.085 0.000 1.103 197 L CA 1.708 56.626 54.840 0.130 0.000 0.769 197 L CB -1.348 40.770 42.059 0.097 0.000 0.908 197 L HN 0.594 nan 8.230 nan 0.000 0.438 198 G N -2.404 106.425 108.800 0.049 0.000 2.623 198 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 198 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 198 G C 1.463 176.368 174.900 0.009 0.000 1.138 198 G CA 0.995 46.113 45.100 0.029 0.000 0.794 198 G HN 0.469 nan 8.290 nan 0.000 0.535 199 T N -2.882 111.671 114.554 -0.001 0.000 3.000 199 T HA 0.223 4.573 4.350 -0.000 0.000 0.248 199 T C 0.849 175.508 174.700 -0.067 0.000 1.034 199 T CA -0.169 61.917 62.100 -0.024 0.000 1.060 199 T CB 0.321 69.180 68.868 -0.015 0.000 0.983 199 T HN 0.041 nan 8.240 nan 0.000 0.482 200 Q N 2.771 122.506 119.800 -0.109 0.000 2.230 200 Q HA 0.484 4.824 4.340 -0.000 0.000 0.248 200 Q C -0.186 175.571 176.000 -0.404 0.000 0.915 200 Q CA -0.166 55.469 55.803 -0.279 0.000 0.900 200 Q CB 1.497 30.013 28.738 -0.370 0.000 1.229 200 Q HN 0.495 nan 8.270 nan 0.000 0.439 201 T N -0.492 113.805 114.554 -0.429 0.000 2.797 201 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 201 T C -1.032 173.416 174.700 -0.421 0.000 0.991 201 T CA -0.502 61.411 62.100 -0.311 0.000 0.979 201 T CB 0.356 69.157 68.868 -0.112 0.000 0.943 201 T HN 0.320 nan 8.240 nan 0.000 0.444 202 Y N 3.159 123.533 120.300 0.123 0.000 2.328 202 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 202 Y C 0.051 176.126 175.900 0.291 0.000 0.960 202 Y CA -1.449 56.787 58.100 0.226 0.000 1.134 202 Y CB 1.405 39.983 38.460 0.196 0.000 1.166 202 Y HN 0.610 nan 8.280 nan 0.000 0.464 203 I N 3.911 124.729 120.570 0.414 0.000 2.466 203 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 203 I C -0.616 175.451 176.117 -0.084 0.000 1.026 203 I CA -0.932 60.465 61.300 0.163 0.000 1.078 203 I CB 1.338 39.377 38.000 0.065 0.000 1.249 203 I HN 0.673 nan 8.210 nan 0.000 0.429 204 c N 2.917 121.243 118.600 -0.457 0.000 2.369 204 c HA 0.545 5.115 4.570 -0.000 0.000 0.358 204 c C -0.056 173.738 174.090 -0.494 0.000 1.274 204 c CA -0.807 54.925 56.329 -0.995 0.000 1.935 204 c CB -0.781 40.914 42.510 -1.358 0.000 2.431 204 c HN 0.790 nan 8.230 nan 0.000 0.545 205 N N 2.184 120.625 118.700 -0.433 0.000 2.457 205 N HA 0.533 5.273 4.740 -0.000 0.000 0.250 205 N C -0.961 174.406 175.510 -0.238 0.000 0.982 205 N CA -0.421 52.481 53.050 -0.247 0.000 0.941 205 N CB 1.611 40.002 38.487 -0.160 0.000 1.120 205 N HN 0.644 nan 8.380 nan 0.000 0.505 206 V N 2.310 122.102 119.914 -0.203 0.000 2.398 206 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 206 V C -0.314 175.701 176.094 -0.132 0.000 1.026 206 V CA -0.713 61.476 62.300 -0.186 0.000 0.868 206 V CB 1.262 32.963 31.823 -0.204 0.000 0.982 206 V HN 0.667 nan 8.190 nan 0.000 0.443 207 N N 2.702 121.333 118.700 -0.116 0.000 2.540 207 N HA 0.207 4.947 4.740 -0.000 0.000 0.275 207 N C -0.838 174.634 175.510 -0.063 0.000 1.053 207 N CA -0.433 52.569 53.050 -0.079 0.000 0.876 207 N CB 0.930 39.372 38.487 -0.075 0.000 1.284 207 N HN 0.797 nan 8.380 nan 0.000 0.518 208 H N 4.434 123.416 119.070 -0.148 0.000 2.741 208 H HA 0.215 4.771 4.556 -0.000 0.000 0.261 208 H C 0.466 175.743 175.328 -0.086 0.000 1.365 208 H CA -0.147 55.811 56.048 -0.149 0.000 1.266 208 H CB 0.698 30.360 29.762 -0.166 0.000 1.485 208 H HN 0.531 nan 8.280 nan 0.000 0.529 209 K N 2.867 123.099 120.400 -0.280 0.000 2.063 209 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 209 K C -1.013 175.421 176.600 -0.277 0.000 1.048 209 K CA 1.055 57.209 56.287 -0.222 0.000 0.928 209 K CB -0.763 31.643 32.500 -0.156 0.000 0.713 209 K HN 0.466 nan 8.250 nan 0.000 0.442 210 P HA -0.167 nan 4.420 nan 0.000 0.217 210 P C 1.107 178.307 177.300 -0.166 0.000 1.148 210 P CA 1.655 64.558 63.100 -0.327 0.000 0.828 210 P CB 0.003 31.453 31.700 -0.416 0.000 0.783 211 S N -3.205 112.421 115.700 -0.124 0.000 2.554 211 S HA 0.126 4.596 4.470 -0.000 0.000 0.226 211 S C 0.470 175.096 174.600 0.044 0.000 0.980 211 S CA -0.441 57.808 58.200 0.081 0.000 0.939 211 S CB -1.000 62.373 63.200 0.289 0.000 0.832 211 S HN -0.020 nan 8.310 nan 0.000 0.486 212 N N 1.390 120.079 118.700 -0.018 0.000 2.716 212 N HA -0.121 4.619 4.740 -0.000 0.000 0.250 212 N C -1.072 174.443 175.510 0.009 0.000 1.033 212 N CA 1.348 54.388 53.050 -0.016 0.000 0.727 212 N CB -2.041 36.438 38.487 -0.015 0.000 0.950 212 N HN 0.524 nan 8.380 nan 0.000 0.541 213 T N 0.949 115.524 114.554 0.035 0.000 2.788 213 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 213 T C 0.463 175.162 174.700 -0.001 0.000 1.009 213 T CA -0.531 61.588 62.100 0.030 0.000 0.949 213 T CB 1.639 70.545 68.868 0.062 0.000 0.946 213 T HN 0.013 nan 8.240 nan 0.000 0.453 214 K N 2.602 122.988 120.400 -0.024 0.000 2.274 214 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 214 K C -1.054 175.512 176.600 -0.055 0.000 0.961 214 K CA -0.722 55.538 56.287 -0.045 0.000 0.833 214 K CB 1.825 34.299 32.500 -0.043 0.000 1.102 214 K HN 0.299 nan 8.250 nan 0.000 0.436 215 V N 2.831 122.697 119.914 -0.080 0.000 2.531 215 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 215 V C -0.801 175.230 176.094 -0.105 0.000 1.034 215 V CA -1.017 61.230 62.300 -0.088 0.000 0.865 215 V CB 1.928 33.687 31.823 -0.108 0.000 0.995 215 V HN 0.715 nan 8.190 nan 0.000 0.424 216 D N 3.580 123.930 120.400 -0.083 0.000 2.217 216 D HA 0.533 5.173 4.640 -0.000 0.000 0.243 216 D C -0.448 175.810 176.300 -0.069 0.000 1.054 216 D CA -0.439 53.509 54.000 -0.087 0.000 0.838 216 D CB 2.549 43.314 40.800 -0.060 0.000 1.162 216 D HN 0.562 nan 8.370 nan 0.000 0.472 217 K N 1.754 122.104 120.400 -0.083 0.000 2.613 217 K HA 0.219 4.539 4.320 -0.000 0.000 0.248 217 K C -0.869 175.734 176.600 0.006 0.000 0.959 217 K CA -0.804 55.461 56.287 -0.038 0.000 0.855 217 K CB 1.355 33.825 32.500 -0.049 0.000 1.143 217 K HN 0.067 nan 8.250 nan 0.000 0.437 218 K N 3.426 123.853 120.400 0.046 0.000 2.379 218 K HA 0.197 4.516 4.320 -0.000 0.000 0.284 218 K C -0.934 175.750 176.600 0.139 0.000 1.044 218 K CA -0.504 55.841 56.287 0.097 0.000 0.974 218 K CB 0.713 33.256 32.500 0.072 0.000 0.962 218 K HN 0.402 nan 8.250 nan 0.000 0.474 219 V N 4.946 124.993 119.914 0.221 0.000 2.320 219 V HA 0.171 4.291 4.120 -0.000 0.000 0.265 219 V C 0.147 176.368 176.094 0.212 0.000 1.048 219 V CA -0.478 61.964 62.300 0.238 0.000 0.865 219 V CB 0.638 32.666 31.823 0.342 0.000 1.043 219 V HN 0.850 nan 8.190 nan 0.000 0.474 220 E N 0.000 120.290 120.200 0.149 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.473 56.400 0.122 0.000 0.976 220 E CB 0.000 29.753 29.700 0.089 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440