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 3hye_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.764 174.700 0.107 0.000 1.109 -8 T CA 0.000 62.176 62.100 0.126 0.000 1.349 -8 T CB 0.000 68.931 68.868 0.105 0.000 0.612 -7 Q N 1.230 121.124 119.800 0.158 0.000 2.943 -7 Q HA 0.779 5.119 4.340 -0.000 0.000 0.341 -7 Q C -1.791 174.030 176.000 -0.298 0.000 0.858 -7 Q CA -1.309 54.482 55.803 -0.019 0.000 0.804 -7 Q CB 1.681 30.424 28.738 0.008 0.000 1.399 -7 Q HN 0.647 nan 8.270 nan 0.000 0.511 -6 Q N -0.521 118.993 119.800 -0.477 0.000 2.309 -6 Q HA 0.604 4.944 4.340 -0.000 0.000 0.273 -6 Q C -2.850 172.730 176.000 -0.700 0.000 1.040 -6 Q CA -2.128 53.211 55.803 -0.773 0.000 0.834 -6 Q CB 2.450 30.938 28.738 -0.415 0.000 1.345 -6 Q HN 0.419 nan 8.270 nan 0.000 0.414 -5 P HA 0.105 nan 4.420 nan 0.000 0.271 -5 P C -0.507 176.619 177.300 -0.290 0.000 1.216 -5 P CA -0.237 62.545 63.100 -0.529 0.000 0.776 -5 P CB 1.132 32.498 31.700 -0.556 0.000 0.881 -4 I N 2.620 123.100 120.570 -0.150 0.000 3.578 -4 I HA 0.056 4.226 4.170 -0.000 0.000 0.238 -4 I C 0.753 176.864 176.117 -0.011 0.000 1.080 -4 I CA 0.406 61.639 61.300 -0.113 0.000 1.538 -4 I CB -0.638 37.354 38.000 -0.013 0.000 1.477 -4 I HN 0.062 nan 8.210 nan 0.000 0.464 -3 V N 2.549 122.539 119.914 0.127 0.000 2.432 -3 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 -3 V C 0.013 176.198 176.094 0.152 0.000 1.043 -3 V CA -0.286 62.149 62.300 0.225 0.000 0.925 -3 V CB 0.572 32.592 31.823 0.329 0.000 0.985 -3 V HN 0.567 nan 8.190 nan 0.000 0.466 -2 T N 1.812 116.455 114.554 0.148 0.000 2.906 -2 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 -2 T C 0.009 174.798 174.700 0.149 0.000 1.061 -2 T CA -0.311 61.870 62.100 0.136 0.000 1.000 -2 T CB 2.005 70.940 68.868 0.111 0.000 1.103 -2 T HN 0.837 nan 8.240 nan 0.000 0.486 2 S N 0.221 116.022 115.700 0.169 0.000 2.542 2 S HA 0.325 4.795 4.470 -0.000 0.000 0.287 2 S C -0.389 174.289 174.600 0.129 0.000 1.315 2 S CA -0.111 58.188 58.200 0.164 0.000 1.037 2 S CB 0.166 63.464 63.200 0.163 0.000 0.822 2 S HN 0.630 nan 8.310 nan 0.000 0.513 3 V N 3.777 123.770 119.914 0.133 0.000 2.488 3 V HA 0.377 4.497 4.120 -0.000 0.000 0.293 3 V C -0.538 175.623 176.094 0.112 0.000 1.027 3 V CA -0.763 61.608 62.300 0.118 0.000 0.862 3 V CB 1.017 32.918 31.823 0.129 0.000 1.008 3 V HN 0.738 nan 8.190 nan 0.000 0.428 4 I N 3.071 123.689 120.570 0.081 0.000 2.648 4 I HA 1.040 5.210 4.170 -0.000 0.000 0.304 4 I C 0.075 176.231 176.117 0.066 0.000 1.009 4 I CA -0.878 60.463 61.300 0.068 0.000 1.114 4 I CB 2.099 40.123 38.000 0.040 0.000 1.293 4 I HN 0.647 nan 8.210 nan 0.000 0.449 5 S N 4.599 120.338 115.700 0.064 0.000 2.595 5 S HA 0.890 5.360 4.470 -0.000 0.000 0.270 5 S C -0.841 173.793 174.600 0.056 0.000 1.145 5 S CA -0.810 57.430 58.200 0.066 0.000 0.825 5 S CB 1.417 64.663 63.200 0.077 0.000 1.107 5 S HN 1.403 nan 8.310 nan 0.000 0.461 6 M N -0.326 119.313 119.600 0.066 0.000 2.732 6 M HA 0.631 5.111 4.480 -0.000 0.000 0.272 6 M C -2.369 173.979 176.300 0.079 0.000 1.203 6 M CA -0.907 54.428 55.300 0.058 0.000 0.841 6 M CB 1.937 34.575 32.600 0.063 0.000 1.685 6 M HN 0.799 nan 8.290 nan 0.000 0.492 7 K N 0.758 121.185 120.400 0.046 0.000 2.259 7 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 7 K C -1.691 174.943 176.600 0.056 0.000 0.936 7 K CA -0.691 55.595 56.287 -0.002 0.000 0.810 7 K CB 1.665 34.116 32.500 -0.082 0.000 1.143 7 K HN 0.731 nan 8.250 nan 0.000 0.427 8 Y N -1.992 118.308 120.300 -0.001 0.000 2.686 8 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 8 Y C -0.825 175.075 175.900 -0.000 0.000 1.082 8 Y CA -1.785 56.315 58.100 -0.001 0.000 1.158 8 Y CB -0.122 38.339 38.460 0.003 0.000 1.333 8 Y HN 0.718 nan 8.280 nan 0.000 0.519 9 D N 1.237 121.715 120.400 0.131 0.000 2.518 9 D HA -0.112 4.528 4.640 -0.000 0.000 0.270 9 D C 0.785 177.041 176.300 -0.074 0.000 1.338 9 D CA 0.633 54.654 54.000 0.034 0.000 0.983 9 D CB -0.484 40.376 40.800 0.101 0.000 1.126 9 D HN 0.775 nan 8.370 nan 0.000 0.543 10 N N 1.552 120.237 118.700 -0.026 0.000 1.772 10 N HA -0.297 4.443 4.740 -0.000 0.000 0.218 10 N C 0.547 176.048 175.510 -0.015 0.000 1.389 10 N CA 2.093 55.134 53.050 -0.014 0.000 0.875 10 N CB -0.898 37.584 38.487 -0.007 0.000 1.370 10 N HN 0.622 nan 8.380 nan 0.000 0.677 11 G N -1.768 106.402 108.800 -1.050 0.000 3.183 11 G HA2 0.692 4.652 3.960 -0.000 0.000 0.247 11 G HA3 0.692 4.652 3.960 -0.000 0.000 0.247 11 G C -0.996 173.397 174.900 -0.845 0.000 1.211 11 G CA -0.113 44.521 45.100 -0.777 0.000 0.835 11 G HN 0.833 nan 8.290 nan 0.000 0.604 12 V N -2.197 117.548 119.914 -0.282 0.000 3.007 12 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 12 V C 0.026 176.259 176.094 0.232 0.000 1.120 12 V CA -0.795 61.504 62.300 -0.002 0.000 0.980 12 V CB 1.743 33.568 31.823 0.003 0.000 1.033 12 V HN 0.729 nan 8.190 nan 0.000 0.429 13 I N 1.041 121.748 120.570 0.228 0.000 4.398 13 I HA 0.467 4.637 4.170 -0.000 0.000 0.310 13 I C -0.154 176.024 176.117 0.102 0.000 1.232 13 I CA 0.487 61.887 61.300 0.166 0.000 1.312 13 I CB 1.069 39.154 38.000 0.140 0.000 1.347 13 I HN 0.495 nan 8.210 nan 0.000 0.454 14 I N 0.372 120.945 120.570 0.005 0.000 2.913 14 I HA 0.734 4.904 4.170 -0.000 0.000 0.302 14 I C -0.910 175.221 176.117 0.022 0.000 1.246 14 I CA -0.473 60.834 61.300 0.010 0.000 1.010 14 I CB 2.411 40.400 38.000 -0.018 0.000 1.259 14 I HN 0.136 nan 8.210 nan 0.000 0.434 15 A N 3.476 126.331 122.820 0.059 0.000 2.593 15 A HA 0.711 5.031 4.320 -0.000 0.000 0.445 15 A C -1.864 175.775 177.584 0.091 0.000 0.678 15 A CA -0.266 51.824 52.037 0.087 0.000 0.490 15 A CB -0.674 18.416 19.000 0.149 0.000 2.267 15 A HN 2.014 nan 8.150 nan 0.000 0.428 16 A N 0.729 123.629 122.820 0.134 0.000 2.555 16 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 16 A C -0.749 176.940 177.584 0.175 0.000 1.060 16 A CA 0.216 52.325 52.037 0.121 0.000 0.710 16 A CB 0.993 20.064 19.000 0.119 0.000 1.282 16 A HN 2.154 nan 8.150 nan 0.000 0.399 17 D N 2.435 122.919 120.400 0.140 0.000 2.745 17 D HA 0.313 4.953 4.640 -0.000 0.000 0.229 17 D C 1.135 177.531 176.300 0.160 0.000 1.088 17 D CA 1.016 55.125 54.000 0.181 0.000 1.054 17 D CB -0.980 39.885 40.800 0.108 0.000 1.132 17 D HN 1.604 nan 8.370 nan 0.000 0.464 18 T N -1.412 113.173 114.554 0.052 0.000 13.889 18 T HA -0.401 3.949 4.350 -0.000 0.000 0.419 18 T C 0.478 175.207 174.700 0.048 0.000 1.441 18 T CA 0.637 62.766 62.100 0.048 0.000 2.341 18 T CB -1.719 67.182 68.868 0.055 0.000 2.774 18 T HN 0.664 nan 8.240 nan 0.000 0.402 19 L N 3.751 125.054 121.223 0.132 0.000 3.088 19 L HA 0.352 4.692 4.340 -0.000 0.000 0.376 19 L C 0.883 177.853 176.870 0.167 0.000 1.239 19 L CA 1.527 56.452 54.840 0.142 0.000 0.807 19 L CB -0.465 41.667 42.059 0.122 0.000 1.047 19 L HN 1.369 nan 8.230 nan 0.000 0.635 20 G N 4.165 113.092 108.800 0.212 0.000 2.938 20 G HA2 0.530 4.490 3.960 -0.000 0.000 0.308 20 G HA3 0.530 4.490 3.960 -0.000 0.000 0.308 20 G C -0.564 174.475 174.900 0.230 0.000 1.422 20 G CA -0.219 45.043 45.100 0.271 0.000 1.071 20 G HN 0.790 nan 8.290 nan 0.000 0.530 21 S N 0.606 116.407 115.700 0.169 0.000 2.617 21 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 21 S C -0.845 173.861 174.600 0.176 0.000 1.292 21 S CA -0.169 58.108 58.200 0.127 0.000 1.010 21 S CB 1.171 64.429 63.200 0.097 0.000 0.944 21 S HN 0.588 nan 8.310 nan 0.000 0.536 22 Y N 1.223 121.513 120.300 -0.018 0.000 2.662 22 Y HA 0.474 5.024 4.550 -0.000 0.000 0.358 22 Y C 0.626 176.512 175.900 -0.022 0.000 1.041 22 Y CA 0.559 58.646 58.100 -0.021 0.000 1.184 22 Y CB -0.338 38.076 38.460 -0.076 0.000 1.114 22 Y HN 1.000 nan 8.280 nan 0.000 0.650 23 G N 1.866 110.596 108.800 -0.118 0.000 2.536 23 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.280 23 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.280 23 G C 0.987 175.880 174.900 -0.011 0.000 1.152 23 G CA 0.384 45.419 45.100 -0.108 0.000 0.970 23 G HN 1.134 nan 8.290 nan 0.000 0.549 24 S N -0.259 115.443 115.700 0.003 0.000 2.593 24 S HA 0.467 4.937 4.470 -0.000 0.000 0.217 24 S C 0.873 175.492 174.600 0.032 0.000 0.966 24 S CA 1.134 59.346 58.200 0.020 0.000 0.914 24 S CB 0.346 63.553 63.200 0.013 0.000 0.776 24 S HN 1.518 nan 8.310 nan 0.000 0.523 25 L N 2.577 123.834 121.223 0.056 0.000 2.278 25 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 25 L C -0.319 176.565 176.870 0.022 0.000 1.072 25 L CA -0.529 54.337 54.840 0.044 0.000 0.819 25 L CB 0.438 42.543 42.059 0.077 0.000 1.176 25 L HN 0.232 nan 8.230 nan 0.000 0.435 26 L N 6.450 127.673 121.223 0.000 0.000 2.382 26 L HA 0.251 4.591 4.340 -0.000 0.000 0.259 26 L C 1.588 178.414 176.870 -0.074 0.000 1.291 26 L CA -0.013 54.826 54.840 -0.001 0.000 1.176 26 L CB -0.599 41.475 42.059 0.025 0.000 1.373 26 L HN 0.794 nan 8.230 nan 0.000 0.426 27 R N 1.776 122.172 120.500 -0.174 0.000 2.061 27 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 27 R C -0.028 175.931 176.300 -0.570 0.000 1.140 27 R CA 1.305 57.110 56.100 -0.492 0.000 0.940 27 R CB 0.219 30.006 30.300 -0.856 0.000 0.839 27 R HN 0.237 nan 8.270 nan 0.000 0.429 28 F N -0.336 119.638 119.950 0.040 0.000 2.458 28 F HA 0.312 4.839 4.527 0.000 0.000 0.336 28 F C 0.329 176.155 175.800 0.043 0.000 1.114 28 F CA -0.870 57.150 58.000 0.034 0.000 0.987 28 F CB 1.806 40.828 39.000 0.036 0.000 1.130 28 F HN -0.066 nan 8.300 nan 0.000 0.458 29 N N 0.511 119.342 118.700 0.218 0.000 2.184 29 N HA 0.179 4.919 4.740 -0.000 0.000 0.206 29 N C 1.123 176.703 175.510 0.116 0.000 1.151 29 N CA 0.033 53.166 53.050 0.138 0.000 0.878 29 N CB 0.831 39.372 38.487 0.090 0.000 1.014 29 N HN 0.799 nan 8.380 nan 0.000 0.512 30 G N 0.046 108.919 108.800 0.122 0.000 3.899 30 G HA2 0.209 4.169 3.960 -0.000 0.000 0.293 30 G HA3 0.209 4.169 3.960 -0.000 0.000 0.293 30 G C -0.343 174.602 174.900 0.075 0.000 1.054 30 G CA -0.145 45.003 45.100 0.081 0.000 0.846 30 G HN -0.012 nan 8.290 nan 0.000 0.525 31 V N 1.128 121.102 119.914 0.099 0.000 2.427 31 V HA 0.231 4.351 4.120 -0.000 0.000 0.268 31 V C 0.040 176.194 176.094 0.101 0.000 1.046 31 V CA -0.613 61.740 62.300 0.089 0.000 0.970 31 V CB 1.187 33.079 31.823 0.115 0.000 1.001 31 V HN 0.330 nan 8.190 nan 0.000 0.476 32 E N 4.878 125.133 120.200 0.092 0.000 2.130 32 E HA 0.301 4.651 4.350 -0.000 0.000 0.284 32 E C 0.604 177.282 176.600 0.130 0.000 1.018 32 E CA -0.103 56.375 56.400 0.130 0.000 0.817 32 E CB 0.708 30.482 29.700 0.122 0.000 1.078 32 E HN 0.501 nan 8.360 nan 0.000 0.396 33 R N 3.839 124.429 120.500 0.149 0.000 2.432 33 R HA 0.291 4.631 4.340 -0.000 0.000 0.260 33 R C -0.107 176.284 176.300 0.151 0.000 0.935 33 R CA -0.160 56.021 56.100 0.135 0.000 1.080 33 R CB 0.360 30.737 30.300 0.128 0.000 1.155 33 R HN 0.378 nan 8.270 nan 0.000 0.531 34 L N 2.362 123.709 121.223 0.207 0.000 2.280 34 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 34 L C -0.587 176.459 176.870 0.292 0.000 1.023 34 L CA -0.740 54.249 54.840 0.248 0.000 0.819 34 L CB 1.551 43.756 42.059 0.243 0.000 1.212 34 L HN -0.073 nan 8.230 nan 0.000 0.420 35 I N 5.129 125.818 120.570 0.198 0.000 2.359 35 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 35 I C -2.286 173.906 176.117 0.125 0.000 1.018 35 I CA -2.678 58.700 61.300 0.130 0.000 1.173 35 I CB 1.047 39.095 38.000 0.080 0.000 1.326 35 I HN 0.213 nan 8.210 nan 0.000 0.462 36 P HA 0.239 nan 4.420 nan 0.000 0.276 36 P C -0.511 176.806 177.300 0.029 0.000 1.230 36 P CA -0.212 62.941 63.100 0.087 0.000 0.776 36 P CB 1.114 32.837 31.700 0.039 0.000 0.888 37 V N 3.588 123.519 119.914 0.029 0.000 2.380 37 V HA 0.612 4.732 4.120 -0.000 0.000 0.286 37 V C 0.831 176.920 176.094 -0.010 0.000 1.015 37 V CA 0.372 62.673 62.300 0.000 0.000 0.834 37 V CB 0.388 32.212 31.823 0.002 0.000 1.009 37 V HN 1.000 nan 8.190 nan 0.000 0.428 38 G N 5.492 114.280 108.800 -0.020 0.000 2.528 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.262 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.262 38 G C 0.020 174.915 174.900 -0.008 0.000 1.200 38 G CA 0.576 45.663 45.100 -0.021 0.000 0.951 38 G HN 1.149 nan 8.290 nan 0.000 0.566 39 D N -0.617 119.780 120.400 -0.005 0.000 2.620 39 D HA 0.210 4.850 4.640 -0.000 0.000 0.260 39 D C 0.677 176.985 176.300 0.013 0.000 1.367 39 D CA 0.569 54.575 54.000 0.011 0.000 0.805 39 D CB -1.117 39.688 40.800 0.008 0.000 1.096 39 D HN 0.891 nan 8.370 nan 0.000 0.488 40 N N -1.265 117.435 118.700 0.000 0.000 2.116 40 N HA 0.095 4.835 4.740 -0.000 0.000 0.230 40 N C -0.708 174.799 175.510 -0.005 0.000 1.326 40 N CA -0.450 52.595 53.050 -0.008 0.000 0.867 40 N CB 0.960 39.422 38.487 -0.041 0.000 1.174 40 N HN -0.128 nan 8.380 nan 0.000 0.506 41 T N 0.724 115.286 114.554 0.013 0.000 2.956 41 T HA 0.422 4.772 4.350 -0.000 0.000 0.312 41 T C -1.321 173.423 174.700 0.073 0.000 1.151 41 T CA -0.466 61.651 62.100 0.028 0.000 1.024 41 T CB 2.865 71.724 68.868 -0.014 0.000 1.140 41 T HN -0.095 nan 8.240 nan 0.000 0.473 42 V N 2.674 122.649 119.914 0.103 0.000 2.623 42 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 42 V C -0.629 175.546 176.094 0.135 0.000 1.054 42 V CA -0.776 61.606 62.300 0.136 0.000 0.882 42 V CB 2.114 34.033 31.823 0.160 0.000 1.002 42 V HN 0.758 nan 8.190 nan 0.000 0.424 43 V N 3.825 123.818 119.914 0.131 0.000 2.347 43 V HA 0.662 4.782 4.120 -0.000 0.000 0.280 43 V C 0.788 176.955 176.094 0.123 0.000 1.021 43 V CA -0.279 62.096 62.300 0.126 0.000 0.847 43 V CB 1.582 33.467 31.823 0.103 0.000 0.990 43 V HN 0.953 nan 8.190 nan 0.000 0.444 44 G N 5.820 114.691 108.800 0.119 0.000 2.322 44 G HA2 0.698 4.658 3.960 -0.000 0.000 0.309 44 G HA3 0.698 4.658 3.960 -0.000 0.000 0.309 44 G C -0.647 174.310 174.900 0.095 0.000 1.121 44 G CA -0.415 44.753 45.100 0.113 0.000 0.886 44 G HN 0.601 nan 8.290 nan 0.000 0.447 45 I N 1.896 122.523 120.570 0.095 0.000 2.509 45 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 45 I C 0.185 176.362 176.117 0.100 0.000 1.020 45 I CA -0.762 60.587 61.300 0.082 0.000 1.088 45 I CB 2.202 40.248 38.000 0.077 0.000 1.267 45 I HN 0.580 nan 8.210 nan 0.000 0.430 46 S N 3.442 119.202 115.700 0.099 0.000 2.634 46 S HA 0.999 5.469 4.470 -0.000 0.000 0.296 46 S C -0.062 174.622 174.600 0.140 0.000 1.104 46 S CA -0.064 58.212 58.200 0.128 0.000 0.920 46 S CB 2.393 65.680 63.200 0.145 0.000 1.111 46 S HN 1.316 nan 8.310 nan 0.000 0.493 47 G N 1.046 109.949 108.800 0.172 0.000 2.451 47 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 47 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 47 G C -0.804 174.212 174.900 0.194 0.000 1.248 47 G CA -0.105 45.128 45.100 0.222 0.000 0.989 47 G HN 1.144 nan 8.290 nan 0.000 0.559 48 D N 0.517 121.051 120.400 0.222 0.000 2.487 48 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 48 D C 1.893 178.272 176.300 0.132 0.000 1.154 48 D CA -0.216 53.874 54.000 0.150 0.000 0.876 48 D CB 0.258 41.149 40.800 0.152 0.000 1.161 48 D HN 0.344 nan 8.370 nan 0.000 0.478 49 I N 2.808 123.448 120.570 0.117 0.000 2.439 49 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 49 I C 2.365 178.532 176.117 0.084 0.000 1.139 49 I CA 0.865 62.227 61.300 0.104 0.000 1.438 49 I CB -1.463 36.602 38.000 0.109 0.000 1.085 49 I HN 0.553 nan 8.210 nan 0.000 0.427 50 S N 0.561 116.309 115.700 0.080 0.000 2.383 50 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 50 S C 1.591 176.247 174.600 0.094 0.000 1.026 50 S CA 1.203 59.444 58.200 0.068 0.000 0.981 50 S CB -0.381 62.851 63.200 0.053 0.000 0.818 50 S HN 0.335 nan 8.310 nan 0.000 0.472 51 D N 1.205 121.668 120.400 0.105 0.000 2.144 51 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 51 D C 1.850 178.243 176.300 0.154 0.000 0.978 51 D CA 1.039 55.120 54.000 0.135 0.000 0.833 51 D CB -0.403 40.477 40.800 0.134 0.000 0.961 51 D HN 0.462 nan 8.370 nan 0.000 0.470 52 M N 0.373 120.044 119.600 0.118 0.000 2.117 52 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 52 M C 1.833 178.182 176.300 0.082 0.000 1.065 52 M CA 1.517 56.874 55.300 0.096 0.000 1.114 52 M CB 0.025 32.679 32.600 0.089 0.000 1.361 52 M HN -0.076 nan 8.290 nan 0.000 0.408 53 Q N -1.390 118.459 119.800 0.082 0.000 2.167 53 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 53 Q C 1.890 177.934 176.000 0.073 0.000 0.970 53 Q CA 1.797 57.636 55.803 0.060 0.000 0.855 53 Q CB -0.400 28.365 28.738 0.045 0.000 0.911 53 Q HN 0.696 nan 8.270 nan 0.000 0.438 54 H N 0.691 119.776 119.070 0.025 0.000 2.357 54 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 54 H C 1.715 177.061 175.328 0.031 0.000 1.082 54 H CA 1.406 57.469 56.048 0.025 0.000 1.342 54 H CB -0.005 29.773 29.762 0.026 0.000 1.389 54 H HN 0.137 nan 8.280 nan 0.000 0.511 55 I N 0.230 120.786 120.570 -0.023 0.000 2.394 55 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 55 I C 2.282 178.365 176.117 -0.057 0.000 1.136 55 I CA 1.168 62.431 61.300 -0.063 0.000 1.425 55 I CB -0.258 37.755 38.000 0.021 0.000 1.079 55 I HN 0.424 nan 8.210 nan 0.000 0.425 56 E N 0.727 120.910 120.200 -0.028 0.000 2.051 56 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 56 E C 2.319 178.889 176.600 -0.050 0.000 0.991 56 E CA 1.156 57.544 56.400 -0.021 0.000 0.799 56 E CB -0.063 29.634 29.700 -0.005 0.000 0.748 56 E HN 0.324 nan 8.360 nan 0.000 0.449 57 R N 0.642 121.093 120.500 -0.080 0.000 2.081 57 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 57 R C 2.428 178.663 176.300 -0.107 0.000 1.131 57 R CA 0.922 56.969 56.100 -0.088 0.000 0.960 57 R CB -0.167 30.081 30.300 -0.087 0.000 0.856 57 R HN 0.166 nan 8.270 nan 0.000 0.436 58 L N 0.558 121.684 121.223 -0.161 0.000 2.042 58 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 58 L C 2.409 179.266 176.870 -0.022 0.000 1.076 58 L CA 1.264 56.059 54.840 -0.075 0.000 0.749 58 L CB -0.396 41.642 42.059 -0.035 0.000 0.893 58 L HN 0.312 nan 8.230 nan 0.000 0.432 59 L N -0.494 120.719 121.223 -0.017 0.000 2.093 59 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 59 L C 2.616 179.448 176.870 -0.063 0.000 1.085 59 L CA 1.310 56.136 54.840 -0.022 0.000 0.755 59 L CB -0.423 41.638 42.059 0.003 0.000 0.904 59 L HN 0.222 nan 8.230 nan 0.000 0.435 60 K N -0.009 120.354 120.400 -0.063 0.000 2.097 60 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 60 K C 1.631 178.170 176.600 -0.101 0.000 1.049 60 K CA 1.635 57.878 56.287 -0.073 0.000 0.933 60 K CB -0.166 32.298 32.500 -0.060 0.000 0.717 60 K HN 0.236 nan 8.250 nan 0.000 0.442 61 D N 1.089 121.427 120.400 -0.103 0.000 2.117 61 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 61 D C 1.772 177.961 176.300 -0.185 0.000 0.987 61 D CA 0.688 54.611 54.000 -0.128 0.000 0.829 61 D CB -0.072 40.672 40.800 -0.094 0.000 0.961 61 D HN 0.034 nan 8.370 nan 0.000 0.460 62 L N 0.219 121.320 121.223 -0.203 0.000 2.012 62 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 62 L C 2.201 178.944 176.870 -0.212 0.000 1.073 62 L CA 0.950 55.632 54.840 -0.263 0.000 0.748 62 L CB -0.174 41.703 42.059 -0.303 0.000 0.891 62 L HN 0.022 nan 8.230 nan 0.000 0.431 63 V N -0.689 119.125 119.914 -0.168 0.000 2.295 63 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 63 V C 2.507 178.478 176.094 -0.205 0.000 1.049 63 V CA 2.380 64.591 62.300 -0.148 0.000 1.024 63 V CB -0.751 31.007 31.823 -0.109 0.000 0.648 63 V HN 0.506 nan 8.190 nan 0.000 0.447 64 T N -0.636 113.768 114.554 -0.250 0.000 2.652 64 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 64 T C 1.925 176.197 174.700 -0.713 0.000 1.039 64 T CA 1.968 63.833 62.100 -0.392 0.000 1.153 64 T CB -0.252 68.415 68.868 -0.335 0.000 0.863 64 T HN 0.471 nan 8.240 nan 0.000 0.428 65 E N 1.119 120.966 120.200 -0.590 0.000 2.085 65 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 65 E C 2.034 178.434 176.600 -0.333 0.000 0.994 65 E CA 1.239 57.313 56.400 -0.543 0.000 0.801 65 E CB -0.342 29.206 29.700 -0.254 0.000 0.743 65 E HN 0.431 nan 8.360 nan 0.000 0.453 66 N N -0.675 117.882 118.700 -0.240 0.000 2.289 66 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 66 N C 1.338 176.789 175.510 -0.099 0.000 1.016 66 N CA 1.258 54.228 53.050 -0.134 0.000 0.872 66 N CB -0.131 38.294 38.487 -0.104 0.000 0.973 66 N HN 0.217 nan 8.380 nan 0.000 0.433 67 A N -0.731 121.995 122.820 -0.158 0.000 2.016 67 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 67 A C 0.627 178.246 177.584 0.057 0.000 1.162 67 A CA 0.401 52.395 52.037 -0.070 0.000 0.662 67 A CB -0.721 18.221 19.000 -0.096 0.000 0.812 67 A HN 0.394 nan 8.150 nan 0.000 0.450 68 Y N 1.017 121.300 120.300 -0.027 0.000 2.711 68 Y HA 0.027 4.577 4.550 0.000 0.000 0.359 68 Y C 1.009 176.896 175.900 -0.022 0.000 1.199 68 Y CA -0.722 57.363 58.100 -0.024 0.000 1.275 68 Y CB -1.866 36.578 38.460 -0.027 0.000 1.235 68 Y HN 0.273 nan 8.280 nan 0.000 0.472 69 L N -0.896 120.334 121.223 0.012 0.000 4.571 69 L HA -0.325 4.015 4.340 -0.000 0.000 0.547 69 L C 1.064 177.940 176.870 0.011 0.000 0.909 69 L CA 0.589 55.435 54.840 0.011 0.000 0.901 69 L CB -1.580 40.487 42.059 0.013 0.000 1.881 69 L HN 0.382 nan 8.230 nan 0.000 0.984 70 A N -0.282 122.542 122.820 0.008 0.000 2.535 70 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 70 A C 0.964 178.548 177.584 -0.001 0.000 1.270 70 A CA 1.034 53.073 52.037 0.002 0.000 0.937 70 A CB 0.022 19.019 19.000 -0.005 0.000 1.096 70 A HN 0.647 nan 8.150 nan 0.000 0.534 71 A N 2.512 125.364 122.820 0.053 0.000 1.766 71 A HA 0.635 4.955 4.320 -0.000 0.000 0.172 71 A C 1.292 178.920 177.584 0.073 0.000 1.489 71 A CA 0.925 52.982 52.037 0.033 0.000 1.662 71 A CB -1.132 17.869 19.000 0.001 0.000 1.591 71 A HN 2.327 nan 8.150 nan 0.000 0.804 75 E N 2.670 122.605 120.200 -0.442 0.000 2.283 75 E HA 0.308 4.658 4.350 -0.000 0.000 0.271 75 E C -1.872 174.407 176.600 -0.535 0.000 1.031 75 E CA -1.739 54.238 56.400 -0.705 0.000 0.868 75 E CB 1.748 30.595 29.700 -1.421 0.000 1.094 75 E HN 0.257 nan 8.360 nan 0.000 0.401 76 P HA -0.159 nan 4.420 nan 0.000 0.216 76 P C 1.364 178.154 177.300 -0.850 0.000 1.150 76 P CA 1.606 64.385 63.100 -0.535 0.000 0.837 76 P CB 0.216 31.615 31.700 -0.502 0.000 0.786 77 S N -2.257 112.851 115.700 -0.987 0.000 2.423 77 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 77 S C 1.761 176.319 174.600 -0.069 0.000 1.014 77 S CA 1.012 58.791 58.200 -0.701 0.000 0.965 77 S CB -1.548 61.472 63.200 -0.299 0.000 0.785 77 S HN 0.048 nan 8.310 nan 0.000 0.495 78 Y N 1.694 121.917 120.300 -0.128 0.000 2.220 78 Y HA 0.263 4.813 4.550 0.000 0.000 0.291 78 Y C 2.320 178.227 175.900 0.011 0.000 1.129 78 Y CA -0.615 57.466 58.100 -0.033 0.000 1.161 78 Y CB -1.064 37.363 38.460 -0.056 0.000 0.997 78 Y HN 0.249 nan 8.280 nan 0.000 0.522 79 I N -1.017 119.626 120.570 0.121 0.000 2.226 79 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 79 I C 2.343 178.559 176.117 0.166 0.000 1.100 79 I CA 1.650 63.020 61.300 0.116 0.000 1.374 79 I CB -0.474 37.549 38.000 0.037 0.000 1.057 79 I HN 0.103 nan 8.210 nan 0.000 0.413 80 F N 1.958 121.910 119.950 0.003 0.000 2.113 80 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 80 F C 2.462 178.330 175.800 0.113 0.000 1.103 80 F CA 1.817 59.867 58.000 0.083 0.000 1.248 80 F CB -0.160 38.951 39.000 0.186 0.000 0.999 80 F HN -0.075 nan 8.300 nan 0.000 0.475 81 E N -0.495 119.843 120.200 0.230 0.000 2.160 81 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 81 E C 1.988 178.593 176.600 0.008 0.000 0.991 81 E CA 1.655 58.127 56.400 0.120 0.000 0.810 81 E CB -0.751 29.083 29.700 0.223 0.000 0.742 81 E HN 0.630 nan 8.360 nan 0.000 0.466 82 Y N 0.547 120.815 120.300 -0.054 0.000 2.089 82 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 82 Y C 1.850 177.680 175.900 -0.116 0.000 1.139 82 Y CA 1.900 59.963 58.100 -0.062 0.000 1.123 82 Y CB -0.558 37.881 38.460 -0.035 0.000 0.980 82 Y HN 0.026 nan 8.280 nan 0.000 0.493 83 L N 0.013 121.061 121.223 -0.292 0.000 2.042 83 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 83 L C 2.802 179.418 176.870 -0.424 0.000 1.076 83 L CA 1.350 55.946 54.840 -0.407 0.000 0.749 83 L CB -1.232 40.680 42.059 -0.244 0.000 0.893 83 L HN 0.389 nan 8.230 nan 0.000 0.432 84 A N -0.362 122.141 122.820 -0.529 0.000 1.908 84 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 84 A C 2.369 179.816 177.584 -0.229 0.000 1.181 84 A CA 2.479 54.241 52.037 -0.459 0.000 0.627 84 A CB -0.959 17.682 19.000 -0.599 0.000 0.818 84 A HN 0.404 nan 8.150 nan 0.000 0.445 85 T N -0.365 114.065 114.554 -0.208 0.000 2.684 85 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 85 T C 1.901 176.529 174.700 -0.122 0.000 1.036 85 T CA 1.693 63.728 62.100 -0.109 0.000 1.148 85 T CB -0.473 68.343 68.868 -0.086 0.000 0.863 85 T HN 0.169 nan 8.240 nan 0.000 0.436 86 V N 1.803 121.554 119.914 -0.271 0.000 2.295 86 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 86 V C 2.621 178.629 176.094 -0.144 0.000 1.049 86 V CA 1.394 63.550 62.300 -0.241 0.000 1.024 86 V CB -0.583 31.009 31.823 -0.384 0.000 0.648 86 V HN 0.425 nan 8.190 nan 0.000 0.447 87 M N -1.035 118.474 119.600 -0.151 0.000 2.080 87 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 87 M C 2.222 178.496 176.300 -0.043 0.000 1.068 87 M CA 1.941 57.179 55.300 -0.105 0.000 1.109 87 M CB -1.337 31.183 32.600 -0.133 0.000 1.342 87 M HN 0.493 nan 8.290 nan 0.000 0.405 88 Y N 0.893 121.116 120.300 -0.128 0.000 2.242 88 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 88 Y C 2.503 178.361 175.900 -0.071 0.000 1.137 88 Y CA 1.557 59.604 58.100 -0.088 0.000 1.181 88 Y CB 0.001 38.417 38.460 -0.072 0.000 0.989 88 Y HN 0.327 nan 8.280 nan 0.000 0.527 89 Q N -0.443 119.304 119.800 -0.089 0.000 2.079 89 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 89 Q C 2.233 178.134 176.000 -0.165 0.000 0.974 89 Q CA 1.108 56.827 55.803 -0.140 0.000 0.840 89 Q CB -0.050 28.653 28.738 -0.059 0.000 0.898 89 Q HN 0.309 nan 8.270 nan 0.000 0.430 90 R N 1.061 121.484 120.500 -0.128 0.000 2.092 90 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 90 R C 0.939 177.161 176.300 -0.131 0.000 1.119 90 R CA 0.751 56.788 56.100 -0.105 0.000 0.970 90 R CB -0.500 29.756 30.300 -0.074 0.000 0.864 90 R HN 0.198 nan 8.270 nan 0.000 0.440 91 R N 1.481 121.872 120.500 -0.182 0.000 2.605 91 R HA 0.072 4.412 4.340 -0.000 0.000 0.271 91 R C 0.290 176.453 176.300 -0.229 0.000 1.418 91 R CA 0.347 56.333 56.100 -0.190 0.000 1.102 91 R CB -0.025 30.161 30.300 -0.189 0.000 1.131 91 R HN -0.152 nan 8.270 nan 0.000 0.554 92 M N 2.293 121.852 119.600 -0.068 0.000 2.637 92 M HA 0.135 4.615 4.480 -0.000 0.000 0.286 92 M C -0.227 176.069 176.300 -0.007 0.000 1.246 92 M CA 0.202 55.480 55.300 -0.036 0.000 0.978 92 M CB -0.839 31.749 32.600 -0.020 0.000 1.417 92 M HN 0.773 nan 8.290 nan 0.000 0.487 93 N N 1.811 120.501 118.700 -0.017 0.000 2.726 93 N HA 0.220 4.960 4.740 -0.000 0.000 0.253 93 N C -2.888 172.625 175.510 0.006 0.000 1.530 93 N CA -1.056 52.001 53.050 0.012 0.000 0.772 93 N CB 2.019 40.502 38.487 -0.006 0.000 1.220 93 N HN -0.034 nan 8.380 nan 0.000 0.508 94 P HA 0.125 nan 4.420 nan 0.000 0.274 94 P C -0.465 176.873 177.300 0.063 0.000 1.237 94 P CA -0.322 62.772 63.100 -0.010 0.000 0.793 94 P CB 1.664 33.294 31.700 -0.116 0.000 0.977 95 L N 2.025 123.259 121.223 0.018 0.000 2.268 95 L HA 0.223 4.563 4.340 -0.000 0.000 0.289 95 L C 0.952 177.875 176.870 0.088 0.000 1.064 95 L CA -0.508 54.373 54.840 0.068 0.000 0.824 95 L CB 0.174 42.255 42.059 0.037 0.000 1.202 95 L HN 0.478 nan 8.230 nan 0.000 0.433 96 W N 5.630 126.928 121.300 -0.003 0.000 1.160 96 W HA 0.050 4.710 4.660 -0.000 0.000 0.525 96 W C -0.465 176.065 176.519 0.018 0.000 0.583 96 W CA 0.030 57.380 57.345 0.009 0.000 2.494 96 W CB -0.228 29.241 29.460 0.015 0.000 1.262 96 W HN 0.644 nan 8.180 nan 0.000 0.206 97 N N 0.897 119.629 118.700 0.054 0.000 2.509 97 N HA 0.677 5.417 4.740 -0.000 0.000 0.280 97 N C -1.306 174.172 175.510 -0.053 0.000 1.306 97 N CA -0.762 52.316 53.050 0.047 0.000 0.782 97 N CB 1.615 40.125 38.487 0.039 0.000 1.493 97 N HN -0.017 nan 8.380 nan 0.000 0.498 98 A N 0.856 123.654 122.820 -0.037 0.000 2.332 98 A HA 0.722 5.042 4.320 -0.000 0.000 0.300 98 A C -1.078 176.412 177.584 -0.155 0.000 1.153 98 A CA -0.419 51.533 52.037 -0.142 0.000 0.764 98 A CB 0.095 19.132 19.000 0.062 0.000 1.174 98 A HN 0.602 nan 8.150 nan 0.000 0.467 99 I N 2.323 122.695 120.570 -0.330 0.000 2.646 99 I HA 0.539 4.709 4.170 -0.000 0.000 0.299 99 I C -0.718 175.322 176.117 -0.129 0.000 1.036 99 I CA -0.659 60.545 61.300 -0.161 0.000 1.074 99 I CB 2.202 40.132 38.000 -0.117 0.000 1.258 99 I HN 0.496 nan 8.210 nan 0.000 0.430 100 I N 5.284 125.884 120.570 0.051 0.000 2.478 100 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 100 I C -0.873 175.355 176.117 0.185 0.000 1.042 100 I CA -0.788 60.598 61.300 0.143 0.000 1.067 100 I CB 2.235 40.333 38.000 0.163 0.000 1.233 100 I HN 0.146 nan 8.210 nan 0.000 0.431 101 V N 5.706 125.788 119.914 0.280 0.000 2.370 101 V HA 0.638 4.758 4.120 -0.000 0.000 0.279 101 V C 0.323 176.606 176.094 0.315 0.000 1.029 101 V CA -0.376 62.121 62.300 0.328 0.000 0.870 101 V CB 1.334 33.470 31.823 0.522 0.000 0.984 101 V HN 0.797 nan 8.190 nan 0.000 0.451 102 A N 4.008 126.965 122.820 0.227 0.000 2.331 102 A HA 1.009 5.329 4.320 -0.000 0.000 0.320 102 A C 0.207 177.891 177.584 0.168 0.000 1.138 102 A CA 0.140 52.291 52.037 0.190 0.000 0.790 102 A CB 1.582 20.657 19.000 0.125 0.000 1.206 102 A HN 1.257 nan 8.150 nan 0.000 0.470 103 G N -0.564 108.339 108.800 0.172 0.000 2.430 103 G HA2 0.541 4.501 3.960 -0.000 0.000 0.300 103 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 103 G C -1.897 173.046 174.900 0.073 0.000 1.330 103 G CA -0.277 44.878 45.100 0.091 0.000 0.813 103 G HN 1.163 nan 8.290 nan 0.000 0.487 104 V N 1.378 121.300 119.914 0.013 0.000 2.487 104 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 104 V C 0.692 176.761 176.094 -0.042 0.000 1.028 104 V CA -0.655 61.641 62.300 -0.007 0.000 0.860 104 V CB 1.509 33.319 31.823 -0.022 0.000 0.991 104 V HN 0.764 nan 8.190 nan 0.000 0.427 105 Q N 3.605 123.384 119.800 -0.036 0.000 1.941 105 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 105 Q C 2.165 178.123 176.000 -0.070 0.000 0.982 105 Q CA 1.927 57.681 55.803 -0.082 0.000 0.839 105 Q CB -0.494 28.216 28.738 -0.046 0.000 0.904 105 Q HN 0.984 nan 8.270 nan 0.000 0.427 106 G N 1.318 110.105 108.800 -0.021 0.000 2.509 106 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 106 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 106 G C 0.083 174.966 174.900 -0.030 0.000 1.124 106 G CA 0.151 45.236 45.100 -0.024 0.000 0.776 106 G HN 0.222 nan 8.290 nan 0.000 0.547 107 D N 0.737 121.125 120.400 -0.020 0.000 2.472 107 D HA 0.246 4.886 4.640 -0.000 0.000 0.237 107 D C 0.552 176.845 176.300 -0.012 0.000 1.141 107 D CA 0.380 54.370 54.000 -0.017 0.000 0.875 107 D CB 0.644 41.445 40.800 0.002 0.000 1.192 107 D HN 0.196 nan 8.370 nan 0.000 0.450 108 Q N 0.661 120.439 119.800 -0.038 0.000 2.340 108 Q HA 0.457 4.797 4.340 -0.000 0.000 0.249 108 Q C -0.737 175.277 176.000 0.023 0.000 0.957 108 Q CA -0.140 55.639 55.803 -0.040 0.000 0.882 108 Q CB 0.824 29.494 28.738 -0.113 0.000 1.235 108 Q HN 0.404 nan 8.270 nan 0.000 0.439 109 F N 2.584 122.476 119.950 -0.096 0.000 2.507 109 F HA 0.597 5.124 4.527 0.000 0.000 0.328 109 F C -1.821 173.923 175.800 -0.094 0.000 1.136 109 F CA -1.114 56.824 58.000 -0.102 0.000 0.930 109 F CB 1.041 39.980 39.000 -0.101 0.000 1.166 109 F HN 0.430 nan 8.300 nan 0.000 0.436 110 L N 7.163 128.003 121.223 -0.637 0.000 2.555 110 L HA 0.577 4.917 4.340 -0.000 0.000 0.264 110 L C -1.364 175.147 176.870 -0.598 0.000 0.972 110 L CA -0.198 54.412 54.840 -0.382 0.000 0.876 110 L CB 1.378 43.332 42.059 -0.175 0.000 1.216 110 L HN 0.763 nan 8.230 nan 0.000 0.415 111 R N 2.802 122.978 120.500 -0.541 0.000 2.740 111 R HA 0.504 4.844 4.340 -0.000 0.000 0.273 111 R C -1.995 174.262 176.300 -0.073 0.000 0.998 111 R CA -0.713 55.056 56.100 -0.552 0.000 0.900 111 R CB 2.005 31.491 30.300 -1.358 0.000 1.223 111 R HN 0.583 nan 8.270 nan 0.000 0.466 112 Y N 2.724 122.929 120.300 -0.157 0.000 2.446 112 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 112 Y C -1.532 174.365 175.900 -0.006 0.000 1.055 112 Y CA -0.659 57.380 58.100 -0.102 0.000 1.101 112 Y CB 1.899 40.106 38.460 -0.423 0.000 1.221 112 Y HN 0.334 nan 8.280 nan 0.000 0.460 113 V N 6.435 126.055 119.914 -0.490 0.000 2.851 113 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 113 V C -1.750 173.927 176.094 -0.694 0.000 1.129 113 V CA -0.445 61.615 62.300 -0.401 0.000 0.932 113 V CB 1.809 33.457 31.823 -0.293 0.000 1.024 113 V HN 1.064 nan 8.190 nan 0.000 0.426 114 N N 4.519 122.968 118.700 -0.419 0.000 3.091 114 N HA 0.399 5.139 4.740 -0.000 0.000 0.329 114 N C 0.877 176.280 175.510 -0.178 0.000 1.430 114 N CA -0.289 52.576 53.050 -0.309 0.000 0.755 114 N CB 0.738 39.148 38.487 -0.129 0.000 1.626 114 N HN 0.748 nan 8.380 nan 0.000 0.614 115 L N -2.256 118.852 121.223 -0.191 0.000 2.349 115 L HA 0.131 4.471 4.340 -0.000 0.000 0.220 115 L C 0.907 177.670 176.870 -0.178 0.000 1.130 115 L CA 1.305 56.008 54.840 -0.227 0.000 0.791 115 L CB -0.471 41.327 42.059 -0.436 0.000 0.918 115 L HN 0.408 nan 8.230 nan 0.000 0.444 116 L N 0.455 121.613 121.223 -0.108 0.000 2.567 116 L HA 0.282 4.622 4.340 -0.000 0.000 0.225 116 L C 1.684 178.601 176.870 0.080 0.000 1.119 116 L CA 0.599 55.419 54.840 -0.034 0.000 0.871 116 L CB -0.203 41.857 42.059 0.002 0.000 1.036 116 L HN 0.627 nan 8.230 nan 0.000 0.459 117 G N -0.019 108.814 108.800 0.056 0.000 2.175 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 117 G C 0.322 175.268 174.900 0.076 0.000 0.982 117 G CA 0.045 45.223 45.100 0.131 0.000 0.641 117 G HN 0.079 nan 8.290 nan 0.000 0.527 118 V N 2.069 122.037 119.914 0.090 0.000 2.655 118 V HA 0.545 4.665 4.120 -0.000 0.000 0.300 118 V C 0.997 177.165 176.094 0.124 0.000 1.044 118 V CA 1.060 63.438 62.300 0.131 0.000 1.095 118 V CB 1.147 33.095 31.823 0.208 0.000 0.952 118 V HN 1.012 nan 8.190 nan 0.000 0.485 119 T N 2.702 117.343 114.554 0.145 0.000 2.909 119 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 119 T C -1.119 173.676 174.700 0.159 0.000 1.073 119 T CA -0.691 61.489 62.100 0.133 0.000 0.999 119 T CB 2.108 71.157 68.868 0.302 0.000 1.098 119 T HN 0.864 nan 8.240 nan 0.000 0.477 120 Y N -1.814 118.594 120.300 0.179 0.000 2.662 120 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 120 Y C -1.029 174.836 175.900 -0.059 0.000 1.185 120 Y CA -1.284 56.828 58.100 0.019 0.000 1.074 120 Y CB 0.705 39.146 38.460 -0.031 0.000 1.330 120 Y HN 0.739 nan 8.280 nan 0.000 0.458 121 S N 0.898 116.661 115.700 0.106 0.000 2.566 121 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 121 S C -1.143 173.450 174.600 -0.011 0.000 1.083 121 S CA -0.623 57.552 58.200 -0.042 0.000 0.978 121 S CB 1.852 64.935 63.200 -0.195 0.000 1.073 121 S HN 0.839 nan 8.310 nan 0.000 0.491 122 S N 0.695 116.369 115.700 -0.043 0.000 2.565 122 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 122 S C -2.518 172.050 174.600 -0.054 0.000 1.144 122 S CA -0.996 57.176 58.200 -0.047 0.000 0.849 122 S CB 1.075 64.252 63.200 -0.038 0.000 1.103 122 S HN 0.315 nan 8.310 nan 0.000 0.455 123 P HA -0.008 nan 4.420 nan 0.000 0.218 123 P C 0.307 177.594 177.300 -0.021 0.000 1.146 123 P CA 1.377 64.453 63.100 -0.040 0.000 0.813 123 P CB 0.001 31.683 31.700 -0.031 0.000 0.778 124 T N -3.221 111.323 114.554 -0.017 0.000 2.900 124 T HA 0.688 5.038 4.350 -0.000 0.000 0.295 124 T C -1.022 173.681 174.700 0.006 0.000 1.044 124 T CA -0.855 61.245 62.100 -0.000 0.000 0.995 124 T CB 1.323 70.191 68.868 -0.001 0.000 1.072 124 T HN -0.213 nan 8.240 nan 0.000 0.473 125 L N 1.452 122.693 121.223 0.031 0.000 2.482 125 L HA 0.826 5.166 4.340 -0.000 0.000 0.263 125 L C -0.636 176.282 176.870 0.079 0.000 0.957 125 L CA -1.106 53.771 54.840 0.062 0.000 0.836 125 L CB 2.168 44.288 42.059 0.102 0.000 1.324 125 L HN 1.117 nan 8.230 nan 0.000 0.406 126 A N 0.988 123.852 122.820 0.075 0.000 2.539 126 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 126 A C -0.547 177.113 177.584 0.126 0.000 1.073 126 A CA -0.468 51.626 52.037 0.094 0.000 0.700 126 A CB 2.102 21.135 19.000 0.055 0.000 1.296 126 A HN 0.619 nan 8.150 nan 0.000 0.405 127 T N -0.989 113.675 114.554 0.184 0.000 2.945 127 T HA 0.715 5.065 4.350 -0.000 0.000 0.286 127 T C 1.060 175.876 174.700 0.192 0.000 1.025 127 T CA 0.528 62.774 62.100 0.242 0.000 1.039 127 T CB 1.124 70.169 68.868 0.296 0.000 1.068 127 T HN 2.620 nan 8.240 nan 0.000 0.497 128 G N 1.425 110.344 108.800 0.198 0.000 2.672 128 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.324 128 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.324 128 G C 0.539 175.576 174.900 0.227 0.000 1.286 128 G CA 0.917 46.146 45.100 0.214 0.000 1.004 128 G HN 0.849 nan 8.290 nan 0.000 0.548 129 F N 2.586 122.650 119.950 0.191 0.000 2.120 129 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 129 F C 2.926 178.829 175.800 0.172 0.000 1.095 129 F CA 2.906 61.035 58.000 0.214 0.000 1.249 129 F CB -0.674 38.409 39.000 0.139 0.000 0.995 129 F HN 0.489 nan 8.300 nan 0.000 0.480 130 G N -1.127 107.869 108.800 0.327 0.000 2.498 130 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 130 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 130 G C 1.755 176.702 174.900 0.078 0.000 1.119 130 G CA 0.637 45.854 45.100 0.196 0.000 0.766 130 G HN 0.543 nan 8.290 nan 0.000 0.552 131 A N 0.438 123.251 122.820 -0.012 0.000 1.969 131 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 131 A C 2.036 179.450 177.584 -0.284 0.000 1.169 131 A CA 1.681 53.604 52.037 -0.190 0.000 0.635 131 A CB -0.434 18.371 19.000 -0.326 0.000 0.810 131 A HN 0.494 nan 8.150 nan 0.000 0.445 132 H N -1.635 117.402 119.070 -0.055 0.000 2.448 132 H HA 0.231 4.787 4.556 0.000 0.000 0.292 132 H C 1.929 177.245 175.328 -0.021 0.000 1.035 132 H CA 1.513 57.511 56.048 -0.083 0.000 1.349 132 H CB 0.043 29.683 29.762 -0.202 0.000 1.425 132 H HN 0.385 nan 8.280 nan 0.000 0.539 133 M N -0.999 118.692 119.600 0.153 0.000 2.653 133 M HA 0.272 4.752 4.480 -0.000 0.000 0.259 133 M C 2.120 178.478 176.300 0.097 0.000 1.244 133 M CA 0.569 55.958 55.300 0.147 0.000 1.163 133 M CB 0.601 33.346 32.600 0.241 0.000 1.309 133 M HN 0.298 nan 8.290 nan 0.000 0.509 134 A N 0.941 123.812 122.820 0.085 0.000 1.878 134 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 134 A C 1.798 179.396 177.584 0.023 0.000 1.192 134 A CA 1.118 53.184 52.037 0.049 0.000 0.619 134 A CB -0.567 18.463 19.000 0.049 0.000 0.837 134 A HN 0.361 nan 8.150 nan 0.000 0.446 135 N N 0.410 119.113 118.700 0.005 0.000 2.061 135 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 135 N C -0.799 174.703 175.510 -0.014 0.000 1.030 135 N CA 1.973 55.013 53.050 -0.017 0.000 0.856 135 N CB -1.599 36.855 38.487 -0.053 0.000 1.023 135 N HN 0.289 nan 8.380 nan 0.000 0.424 136 P HA -0.078 nan 4.420 nan 0.000 0.216 136 P C 1.628 178.928 177.300 0.001 0.000 1.150 136 P CA 0.901 63.999 63.100 -0.005 0.000 0.837 136 P CB 0.027 31.730 31.700 0.006 0.000 0.786 137 L N -1.697 119.532 121.223 0.010 0.000 2.049 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.203 137 L C 2.427 179.301 176.870 0.006 0.000 1.074 137 L CA 1.176 56.022 54.840 0.010 0.000 0.749 137 L CB -1.060 41.009 42.059 0.016 0.000 0.907 137 L HN -0.078 nan 8.230 nan 0.000 0.439 138 L N -0.402 120.826 121.223 0.007 0.000 2.131 138 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 138 L C 2.621 179.493 176.870 0.003 0.000 1.092 138 L CA 1.179 56.023 54.840 0.008 0.000 0.759 138 L CB -0.562 41.505 42.059 0.012 0.000 0.903 138 L HN 0.234 nan 8.230 nan 0.000 0.435 139 R N 0.174 120.671 120.500 -0.005 0.000 2.235 139 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 139 R C 2.007 178.302 176.300 -0.008 0.000 1.059 139 R CA 0.620 56.714 56.100 -0.011 0.000 0.997 139 R CB -0.037 30.250 30.300 -0.022 0.000 0.884 139 R HN 0.320 nan 8.270 nan 0.000 0.462 140 K N 0.005 120.403 120.400 -0.004 0.000 2.432 140 K HA 0.036 4.356 4.320 -0.000 0.000 0.196 140 K C 0.467 177.067 176.600 -0.000 0.000 1.038 140 K CA 0.360 56.645 56.287 -0.003 0.000 0.986 140 K CB 0.433 32.932 32.500 -0.002 0.000 0.782 140 K HN -0.057 nan 8.250 nan 0.000 0.485 145 K N 0.988 121.404 120.400 0.028 0.000 2.404 145 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 145 K C -0.087 176.537 176.600 0.039 0.000 1.023 145 K CA 0.578 56.882 56.287 0.028 0.000 1.094 145 K CB 0.515 33.026 32.500 0.017 0.000 0.841 145 K HN 0.164 nan 8.250 nan 0.000 0.523 146 T N 1.774 116.366 114.554 0.063 0.000 2.779 146 T HA 0.165 4.515 4.350 -0.000 0.000 0.280 146 T C 0.102 174.872 174.700 0.118 0.000 0.987 146 T CA -0.757 61.391 62.100 0.079 0.000 0.966 146 T CB 1.640 70.565 68.868 0.095 0.000 0.933 146 T HN 0.174 nan 8.240 nan 0.000 0.442 147 T N -0.534 114.048 114.554 0.048 0.000 2.918 147 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 147 T C 1.683 176.279 174.700 -0.174 0.000 1.001 147 T CA -0.896 61.204 62.100 0.001 0.000 1.041 147 T CB 0.826 69.683 68.868 -0.020 0.000 1.028 147 T HN 0.210 nan 8.240 nan 0.000 0.511 148 V N 1.392 121.077 119.914 -0.383 0.000 2.392 148 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 148 V C 2.786 178.668 176.094 -0.353 0.000 1.059 148 V CA 1.726 63.588 62.300 -0.730 0.000 1.051 148 V CB -1.427 30.043 31.823 -0.588 0.000 0.658 148 V HN 0.792 nan 8.190 nan 0.000 0.455 149 Q N 0.231 119.916 119.800 -0.192 0.000 2.020 149 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 149 Q C 2.335 178.282 176.000 -0.087 0.000 0.982 149 Q CA 1.884 57.620 55.803 -0.112 0.000 0.838 149 Q CB -0.817 27.881 28.738 -0.068 0.000 0.899 149 Q HN 0.511 nan 8.270 nan 0.000 0.423 150 V N 0.790 120.660 119.914 -0.073 0.000 2.295 150 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 150 V C 2.154 178.222 176.094 -0.043 0.000 1.049 150 V CA 1.864 64.139 62.300 -0.041 0.000 1.024 150 V CB -1.208 30.603 31.823 -0.020 0.000 0.648 150 V HN 0.459 nan 8.190 nan 0.000 0.447 151 A N -0.318 122.460 122.820 -0.070 0.000 1.865 151 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 151 A C 2.285 179.839 177.584 -0.050 0.000 1.191 151 A CA 2.215 54.224 52.037 -0.047 0.000 0.623 151 A CB -0.680 18.284 19.000 -0.061 0.000 0.826 151 A HN 0.631 nan 8.150 nan 0.000 0.444 152 E N -0.418 119.722 120.200 -0.100 0.000 2.160 152 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 152 E C 1.999 178.589 176.600 -0.017 0.000 0.991 152 E CA 1.409 57.776 56.400 -0.054 0.000 0.810 152 E CB -0.136 29.518 29.700 -0.076 0.000 0.742 152 E HN 0.776 nan 8.360 nan 0.000 0.466 153 E N -0.108 120.077 120.200 -0.025 0.000 2.051 153 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 153 E C 1.977 178.576 176.600 -0.001 0.000 0.991 153 E CA 1.052 57.448 56.400 -0.007 0.000 0.799 153 E CB -0.192 29.501 29.700 -0.012 0.000 0.748 153 E HN 0.330 nan 8.360 nan 0.000 0.449 154 A N 1.260 124.078 122.820 -0.004 0.000 1.865 154 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 154 A C 2.225 179.808 177.584 -0.002 0.000 1.191 154 A CA 1.619 53.656 52.037 0.001 0.000 0.623 154 A CB -0.785 18.218 19.000 0.005 0.000 0.826 154 A HN 0.377 nan 8.150 nan 0.000 0.444 155 I N -0.441 120.130 120.570 0.003 0.000 2.163 155 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 155 I C 2.370 178.469 176.117 -0.030 0.000 1.085 155 I CA 1.319 62.617 61.300 -0.003 0.000 1.347 155 I CB -0.252 37.761 38.000 0.022 0.000 1.044 155 I HN 0.177 nan 8.210 nan 0.000 0.408 156 V N 1.040 120.960 119.914 0.009 0.000 2.407 156 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 156 V C 2.245 178.310 176.094 -0.048 0.000 1.055 156 V CA 2.263 64.575 62.300 0.020 0.000 1.049 156 V CB -1.004 30.876 31.823 0.096 0.000 0.662 156 V HN 0.571 nan 8.190 nan 0.000 0.455 157 N N 0.539 119.222 118.700 -0.028 0.000 2.142 157 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 157 N C 1.917 177.391 175.510 -0.060 0.000 1.023 157 N CA 1.554 54.584 53.050 -0.033 0.000 0.852 157 N CB -0.019 38.464 38.487 -0.006 0.000 0.998 157 N HN 0.449 nan 8.380 nan 0.000 0.424 158 A N 1.551 124.339 122.820 -0.055 0.000 1.908 158 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 158 A C 2.249 179.768 177.584 -0.109 0.000 1.181 158 A CA 1.265 53.272 52.037 -0.050 0.000 0.627 158 A CB -0.435 18.547 19.000 -0.030 0.000 0.818 158 A HN 0.312 nan 8.150 nan 0.000 0.445 159 M N -0.804 118.666 119.600 -0.217 0.000 2.159 159 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 159 M C 2.174 178.304 176.300 -0.284 0.000 1.063 159 M CA 1.824 56.898 55.300 -0.376 0.000 1.110 159 M CB -1.217 30.854 32.600 -0.882 0.000 1.374 159 M HN 0.634 nan 8.290 nan 0.000 0.411 160 R N 0.152 120.509 120.500 -0.238 0.000 2.066 160 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 160 R C 2.042 178.132 176.300 -0.350 0.000 1.131 160 R CA 1.301 57.235 56.100 -0.277 0.000 0.955 160 R CB -0.140 30.000 30.300 -0.267 0.000 0.851 160 R HN 0.177 nan 8.270 nan 0.000 0.432 161 V N 1.787 121.602 119.914 -0.165 0.000 2.332 161 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 161 V C 2.406 178.522 176.094 0.037 0.000 1.055 161 V CA 1.760 64.067 62.300 0.012 0.000 1.038 161 V CB -0.433 31.437 31.823 0.080 0.000 0.651 161 V HN 0.360 nan 8.190 nan 0.000 0.450 162 L N -1.338 119.883 121.223 -0.003 0.000 2.131 162 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 162 L C 2.478 179.341 176.870 -0.011 0.000 1.092 162 L CA 1.761 56.598 54.840 -0.005 0.000 0.759 162 L CB -0.670 41.381 42.059 -0.013 0.000 0.903 162 L HN 0.407 nan 8.230 nan 0.000 0.435 163 Y N -0.694 119.522 120.300 -0.141 0.000 2.373 163 Y HA -0.205 4.345 4.550 -0.000 0.000 0.293 163 Y C 2.276 178.205 175.900 0.049 0.000 1.129 163 Y CA 0.933 58.982 58.100 -0.086 0.000 1.226 163 Y CB -0.161 38.228 38.460 -0.118 0.000 1.000 163 Y HN 0.048 nan 8.280 nan 0.000 0.549 164 Y N 0.136 120.407 120.300 -0.049 0.000 2.220 164 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 164 Y C 2.076 177.905 175.900 -0.119 0.000 1.129 164 Y CA 1.371 59.402 58.100 -0.115 0.000 1.161 164 Y CB -0.174 38.224 38.460 -0.103 0.000 0.997 164 Y HN 0.001 nan 8.280 nan 0.000 0.522 165 R N -0.580 119.962 120.500 0.070 0.000 2.335 165 R HA 0.120 4.460 4.340 -0.000 0.000 0.210 165 R C -0.392 175.775 176.300 -0.222 0.000 0.892 165 R CA 0.155 56.254 56.100 -0.000 0.000 1.048 165 R CB -0.182 30.188 30.300 0.117 0.000 1.067 165 R HN 0.150 nan 8.270 nan 0.000 0.524 166 D N 1.011 121.146 120.400 -0.441 0.000 2.359 166 D HA 0.270 4.910 4.640 -0.000 0.000 0.230 166 D C 0.650 176.733 176.300 -0.361 0.000 1.118 166 D CA -0.282 53.217 54.000 -0.835 0.000 0.844 166 D CB 1.566 41.796 40.800 -0.950 0.000 1.059 166 D HN 0.078 nan 8.370 nan 0.000 0.493 167 A N 4.963 127.636 122.820 -0.246 0.000 2.248 167 A HA -0.055 4.264 4.320 -0.000 0.000 0.210 167 A C 1.388 178.941 177.584 -0.051 0.000 1.174 167 A CA 0.628 52.607 52.037 -0.096 0.000 0.750 167 A CB -0.008 18.972 19.000 -0.033 0.000 0.780 167 A HN 0.435 nan 8.150 nan 0.000 0.478 168 R N 0.241 120.700 120.500 -0.070 0.000 2.613 168 R HA 0.156 4.496 4.340 -0.000 0.000 0.361 168 R C -0.041 176.276 176.300 0.028 0.000 1.072 168 R CA 0.544 56.648 56.100 0.006 0.000 1.089 168 R CB -0.168 30.156 30.300 0.040 0.000 1.343 168 R HN 0.559 nan 8.270 nan 0.000 0.571 169 S N -0.953 114.764 115.700 0.028 0.000 2.690 169 S HA 0.600 5.070 4.470 -0.000 0.000 0.291 169 S C 0.077 174.805 174.600 0.214 0.000 1.138 169 S CA -0.574 57.688 58.200 0.103 0.000 1.013 169 S CB 2.539 65.798 63.200 0.099 0.000 1.053 169 S HN 0.031 nan 8.310 nan 0.000 0.539 170 S N -0.795 115.011 115.700 0.177 0.000 2.600 170 S HA 0.463 4.933 4.470 -0.000 0.000 0.300 170 S C 0.679 175.203 174.600 -0.127 0.000 1.087 170 S CA -0.914 57.355 58.200 0.116 0.000 0.965 170 S CB 1.687 64.938 63.200 0.086 0.000 1.089 170 S HN 0.850 nan 8.310 nan 0.000 0.496 171 R N 1.559 121.818 120.500 -0.403 0.000 2.153 171 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 171 R C -0.340 175.880 176.300 -0.132 0.000 1.072 171 R CA 0.726 56.414 56.100 -0.688 0.000 0.990 171 R CB -0.183 29.701 30.300 -0.692 0.000 0.889 171 R HN 0.644 nan 8.270 nan 0.000 0.452 172 N N -0.063 118.632 118.700 -0.009 0.000 2.498 172 N HA 0.286 5.026 4.740 -0.000 0.000 0.287 172 N C -1.025 174.630 175.510 0.241 0.000 1.097 172 N CA -0.287 52.816 53.050 0.088 0.000 0.973 172 N CB 1.089 39.590 38.487 0.023 0.000 1.153 172 N HN 0.105 nan 8.380 nan 0.000 0.472 173 F N -2.352 117.572 119.950 -0.044 0.000 2.741 173 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 173 F C -1.144 174.639 175.800 -0.029 0.000 1.153 173 F CA -1.100 56.884 58.000 -0.026 0.000 0.931 173 F CB 1.046 40.024 39.000 -0.037 0.000 1.335 173 F HN 0.197 nan 8.300 nan 0.000 0.460 174 S N 1.755 117.491 115.700 0.059 0.000 2.537 174 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 174 S C -1.351 173.186 174.600 -0.105 0.000 1.092 174 S CA -0.750 57.372 58.200 -0.130 0.000 1.048 174 S CB 1.797 64.968 63.200 -0.048 0.000 1.053 174 S HN 0.819 nan 8.310 nan 0.000 0.501 175 L N 1.892 122.938 121.223 -0.295 0.000 2.422 175 L HA 0.895 5.235 4.340 -0.000 0.000 0.264 175 L C -1.238 175.399 176.870 -0.388 0.000 0.984 175 L CA -0.464 54.263 54.840 -0.189 0.000 0.819 175 L CB 1.620 43.663 42.059 -0.025 0.000 1.330 175 L HN 0.794 nan 8.230 nan 0.000 0.410 176 A N 5.065 127.721 122.820 -0.273 0.000 2.449 176 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 176 A C -1.410 176.155 177.584 -0.033 0.000 1.048 176 A CA -0.500 51.400 52.037 -0.228 0.000 0.708 176 A CB 1.508 20.352 19.000 -0.260 0.000 1.274 176 A HN 0.622 nan 8.150 nan 0.000 0.410 177 I N 1.347 121.932 120.570 0.025 0.000 2.545 177 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 177 I C -1.152 175.038 176.117 0.122 0.000 1.040 177 I CA -0.380 60.981 61.300 0.103 0.000 1.068 177 I CB 2.156 40.212 38.000 0.092 0.000 1.251 177 I HN 0.479 nan 8.210 nan 0.000 0.424 178 I N 5.025 125.681 120.570 0.143 0.000 2.466 178 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 178 I C -0.655 175.517 176.117 0.091 0.000 1.033 178 I CA -0.156 61.203 61.300 0.099 0.000 1.123 178 I CB 1.079 39.122 38.000 0.071 0.000 1.237 178 I HN 0.498 nan 8.210 nan 0.000 0.460 179 D N 5.605 126.071 120.400 0.111 0.000 2.192 179 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 179 D C 0.882 177.209 176.300 0.044 0.000 1.042 179 D CA -0.493 53.572 54.000 0.107 0.000 0.847 179 D CB 1.809 42.721 40.800 0.187 0.000 1.186 179 D HN 0.601 nan 8.370 nan 0.000 0.461 180 K N 2.014 122.419 120.400 0.008 0.000 2.515 180 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 180 K C 0.196 176.806 176.600 0.016 0.000 1.038 180 K CA 0.465 56.752 56.287 0.001 0.000 0.967 180 K CB 0.187 32.676 32.500 -0.019 0.000 0.780 180 K HN 0.186 nan 8.250 nan 0.000 0.483 184 L N 1.522 122.783 121.223 0.064 0.000 2.264 184 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 184 L C -0.596 176.335 176.870 0.101 0.000 1.044 184 L CA -0.366 54.528 54.840 0.089 0.000 0.807 184 L CB 1.468 43.585 42.059 0.096 0.000 1.192 184 L HN 0.497 nan 8.230 nan 0.000 0.425 185 T N 5.149 119.765 114.554 0.105 0.000 2.791 185 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 185 T C -0.878 173.898 174.700 0.127 0.000 0.999 185 T CA -0.123 62.037 62.100 0.100 0.000 0.952 185 T CB 0.752 69.653 68.868 0.056 0.000 0.938 185 T HN 0.330 nan 8.240 nan 0.000 0.444 186 F N 4.136 124.092 119.950 0.011 0.000 2.375 186 F HA 0.447 4.974 4.527 -0.000 0.000 0.361 186 F C -0.007 175.786 175.800 -0.012 0.000 1.117 186 F CA -1.090 56.914 58.000 0.007 0.000 1.037 186 F CB 0.764 39.769 39.000 0.008 0.000 1.192 186 F HN 0.300 nan 8.300 nan 0.000 0.452 187 K N 6.429 126.762 120.400 -0.110 0.000 2.253 187 K HA 0.376 4.696 4.320 -0.000 0.000 0.277 187 K C -0.527 176.019 176.600 -0.091 0.000 1.053 187 K CA -0.706 55.542 56.287 -0.064 0.000 0.892 187 K CB 1.726 34.146 32.500 -0.134 0.000 1.102 187 K HN 0.549 nan 8.250 nan 0.000 0.469 188 K N 1.478 121.909 120.400 0.051 0.000 2.185 188 K HA 0.230 4.550 4.320 -0.000 0.000 0.240 188 K C -0.189 176.368 176.600 -0.072 0.000 0.983 188 K CA -0.788 55.527 56.287 0.046 0.000 0.873 188 K CB 1.038 33.633 32.500 0.158 0.000 1.118 188 K HN 0.556 nan 8.250 nan 0.000 0.441 189 N N -0.033 118.613 118.700 -0.090 0.000 2.725 189 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 189 N C -1.035 174.347 175.510 -0.213 0.000 1.103 189 N CA 0.146 53.127 53.050 -0.116 0.000 0.707 189 N CB -1.165 37.287 38.487 -0.059 0.000 1.043 189 N HN 0.205 nan 8.380 nan 0.000 0.553 190 L N 0.429 121.394 121.223 -0.429 0.000 2.476 190 L HA 0.363 4.703 4.340 -0.000 0.000 0.255 190 L C 0.786 177.400 176.870 -0.426 0.000 1.218 190 L CA 0.668 55.150 54.840 -0.597 0.000 0.819 190 L CB 0.413 41.716 42.059 -1.261 0.000 1.119 190 L HN 0.203 nan 8.230 nan 0.000 0.485 191 Q N -0.472 119.219 119.800 -0.182 0.000 2.377 191 Q HA 0.435 4.775 4.340 -0.000 0.000 0.279 191 Q C -1.510 174.597 176.000 0.179 0.000 1.049 191 Q CA -0.885 54.941 55.803 0.040 0.000 0.825 191 Q CB 2.750 31.478 28.738 -0.017 0.000 1.401 191 Q HN 0.267 nan 8.270 nan 0.000 0.404 192 V N 2.888 122.876 119.914 0.124 0.000 2.521 192 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 192 V C 0.139 176.266 176.094 0.055 0.000 1.034 192 V CA 0.457 62.792 62.300 0.058 0.000 1.045 192 V CB 0.663 32.426 31.823 -0.099 0.000 0.974 192 V HN 0.616 nan 8.190 nan 0.000 0.480 193 E N 3.188 123.431 120.200 0.071 0.000 2.410 193 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 193 E C -0.222 176.433 176.600 0.092 0.000 0.937 193 E CA -0.963 55.485 56.400 0.081 0.000 0.793 193 E CB 1.252 30.991 29.700 0.064 0.000 1.314 193 E HN 0.639 nan 8.360 nan 0.000 0.447 194 N N 0.258 119.024 118.700 0.111 0.000 2.756 194 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 194 N C -0.463 175.146 175.510 0.166 0.000 1.062 194 N CA 0.752 53.874 53.050 0.120 0.000 0.696 194 N CB -1.320 37.218 38.487 0.086 0.000 0.946 194 N HN 0.456 nan 8.380 nan 0.000 0.548 195 M N 0.411 120.157 119.600 0.244 0.000 2.274 195 M HA 0.194 4.674 4.480 -0.000 0.000 0.344 195 M C 0.751 177.255 176.300 0.340 0.000 1.161 195 M CA 0.204 55.723 55.300 0.365 0.000 1.126 195 M CB 1.144 34.090 32.600 0.577 0.000 1.522 195 M HN -0.141 nan 8.290 nan 0.000 0.461 196 K N 1.678 122.220 120.400 0.237 0.000 2.316 196 K HA 0.214 4.534 4.320 -0.000 0.000 0.267 196 K C -0.812 175.780 176.600 -0.014 0.000 1.025 196 K CA 0.013 56.400 56.287 0.166 0.000 0.896 196 K CB 1.163 33.745 32.500 0.137 0.000 1.124 196 K HN 0.720 nan 8.250 nan 0.000 0.451 197 W N 0.503 121.868 121.300 0.109 0.000 2.413 197 W HA 0.041 4.701 4.660 -0.000 0.000 0.288 197 W C 1.300 177.629 176.519 -0.318 0.000 0.958 197 W CA -0.266 56.963 57.345 -0.194 0.000 1.333 197 W CB 0.469 29.872 29.460 -0.095 0.000 1.002 197 W HN 0.679 nan 8.180 nan 0.000 0.562 198 D N 1.245 121.726 120.400 0.135 0.000 2.133 198 D HA -0.274 4.366 4.640 -0.000 0.000 0.195 198 D C 1.955 178.274 176.300 0.032 0.000 0.997 198 D CA 2.233 56.288 54.000 0.091 0.000 0.840 198 D CB -0.221 40.666 40.800 0.143 0.000 0.947 198 D HN 0.157 nan 8.370 nan 0.000 0.452 199 F N -0.315 119.662 119.950 0.046 0.000 2.373 199 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 199 F C 2.006 177.826 175.800 0.034 0.000 1.080 199 F CA 0.596 58.607 58.000 0.018 0.000 1.417 199 F CB -1.143 37.844 39.000 -0.022 0.000 1.070 199 F HN -0.007 nan 8.300 nan 0.000 0.546 200 A N 2.162 124.631 122.820 -0.586 0.000 1.972 200 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 200 A C 2.424 179.948 177.584 -0.100 0.000 1.169 200 A CA 1.866 53.696 52.037 -0.345 0.000 0.635 200 A CB -0.821 18.019 19.000 -0.266 0.000 0.810 200 A HN 0.664 nan 8.150 nan 0.000 0.446 201 K N -0.659 119.706 120.400 -0.057 0.000 2.209 201 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 201 K C 0.366 176.971 176.600 0.009 0.000 1.048 201 K CA 1.588 57.867 56.287 -0.013 0.000 0.940 201 K CB -0.281 32.220 32.500 0.002 0.000 0.729 201 K HN 0.265 nan 8.250 nan 0.000 0.451 202 D N 0.835 121.254 120.400 0.031 0.000 2.355 202 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 202 D C 0.357 176.682 176.300 0.042 0.000 1.004 202 D CA 0.445 54.472 54.000 0.044 0.000 0.880 202 D CB 0.168 41.011 40.800 0.072 0.000 0.911 202 D HN 0.281 nan 8.370 nan 0.000 0.528 203 I N 2.580 123.173 120.570 0.039 0.000 2.304 203 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 203 I C 0.192 176.321 176.117 0.019 0.000 1.018 203 I CA -0.540 60.784 61.300 0.040 0.000 1.260 203 I CB 0.745 38.782 38.000 0.061 0.000 1.390 203 I HN -0.267 nan 8.210 nan 0.000 0.475 204 K N 5.195 125.600 120.400 0.009 0.000 2.477 204 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 204 K C -0.060 176.521 176.600 -0.033 0.000 0.952 204 K CA -0.441 55.840 56.287 -0.009 0.000 0.826 204 K CB 1.681 34.169 32.500 -0.020 0.000 1.331 204 K HN 0.697 nan 8.250 nan 0.000 0.437 205 G N 1.461 110.226 108.800 -0.058 0.000 2.692 205 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 205 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 205 G C -0.346 174.515 174.900 -0.064 0.000 1.340 205 G CA 0.541 45.537 45.100 -0.174 0.000 0.896 205 G HN 1.127 nan 8.290 nan 0.000 0.570 206 Y N -1.937 118.368 120.300 0.009 0.000 2.768 206 Y HA 0.625 5.175 4.550 0.000 0.000 0.249 206 Y C 1.183 177.088 175.900 0.009 0.000 1.146 206 Y CA 0.155 58.261 58.100 0.010 0.000 1.171 206 Y CB -0.107 38.358 38.460 0.009 0.000 1.249 206 Y HN 1.731 nan 8.280 nan 0.000 0.567 207 G N 0.698 109.485 108.800 -0.020 0.000 3.358 207 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.106 207 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.106 207 G C 0.903 175.773 174.900 -0.051 0.000 1.614 207 G CA 0.245 45.353 45.100 0.014 0.000 1.046 207 G HN 0.315 nan 8.290 nan 0.000 0.320 208 T N -0.470 114.027 114.554 -0.096 0.000 3.057 208 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 208 T C 1.098 175.732 174.700 -0.108 0.000 1.094 208 T CA 1.066 63.117 62.100 -0.080 0.000 1.088 208 T CB 0.269 69.103 68.868 -0.055 0.000 0.934 208 T HN 0.472 nan 8.240 nan 0.000 0.497 209 Q N 1.320 121.010 119.800 -0.183 0.000 2.330 209 Q HA 0.106 4.446 4.340 -0.000 0.000 0.279 209 Q C 0.612 176.554 176.000 -0.098 0.000 1.024 209 Q CA 0.310 56.018 55.803 -0.159 0.000 0.900 209 Q CB 0.607 29.207 28.738 -0.230 0.000 1.221 209 Q HN 0.368 nan 8.270 nan 0.000 0.396 210 K N 3.697 124.056 120.400 -0.068 0.000 2.335 210 K HA 0.180 4.500 4.320 -0.000 0.000 0.195 210 K C 0.697 177.276 176.600 -0.035 0.000 1.058 210 K CA 0.273 56.534 56.287 -0.044 0.000 0.988 210 K CB 0.323 32.803 32.500 -0.033 0.000 0.880 210 K HN 0.651 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.547 120.570 -0.039 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 211 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494