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 3pcm_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.128 121.699 120.570 0.002 0.000 2.428 2 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 2 I C 0.366 176.484 176.117 0.002 0.000 1.019 2 I CA -0.193 61.108 61.300 0.002 0.000 1.351 2 I CB 0.568 38.569 38.000 0.002 0.000 1.412 2 I HN 0.299 nan 8.210 nan 0.000 0.513 3 E N 5.399 125.600 120.200 0.002 0.000 2.212 3 E HA 0.545 4.895 4.350 -0.001 0.000 0.268 3 E C -0.748 175.853 176.600 0.001 0.000 0.902 3 E CA -0.878 55.522 56.400 0.002 0.000 0.779 3 E CB 2.717 32.417 29.700 0.001 0.000 1.172 3 E HN 0.189 nan 8.360 nan 0.000 0.409 4 L N 0.922 122.146 121.223 0.002 0.000 2.421 4 L HA 0.438 4.778 4.340 -0.001 0.000 0.267 4 L C 0.109 176.980 176.870 0.001 0.000 1.036 4 L CA -0.919 53.922 54.840 0.002 0.000 0.829 4 L CB 0.375 42.436 42.059 0.003 0.000 1.437 4 L HN 0.449 nan 8.230 nan 0.000 0.488 5 L N 2.799 124.022 121.223 0.001 0.000 2.416 5 L HA 0.245 4.584 4.340 -0.001 0.000 0.272 5 L C -1.769 175.101 176.870 0.001 0.000 1.161 5 L CA -1.604 53.236 54.840 0.000 0.000 0.845 5 L CB 0.151 42.210 42.059 -0.000 0.000 1.119 5 L HN 0.474 nan 8.230 nan 0.000 0.464 6 P HA 0.072 nan 4.420 nan 0.000 0.275 6 P C -0.566 176.735 177.300 0.002 0.000 1.227 6 P CA -0.425 62.676 63.100 0.001 0.000 0.781 6 P CB 0.847 32.547 31.700 0.000 0.000 0.906 7 E N 1.121 121.323 120.200 0.004 0.000 2.398 7 E HA 0.073 4.423 4.350 -0.001 0.000 0.263 7 E C -0.421 176.183 176.600 0.007 0.000 1.046 7 E CA -0.265 56.139 56.400 0.007 0.000 0.908 7 E CB 0.443 30.150 29.700 0.012 0.000 0.963 7 E HN 0.341 nan 8.360 nan 0.000 0.431 8 T N 5.786 120.344 114.554 0.008 0.000 2.853 8 T HA 0.133 4.483 4.350 -0.001 0.000 0.298 8 T C -2.170 172.537 174.700 0.012 0.000 0.978 8 T CA -1.018 61.086 62.100 0.006 0.000 1.152 8 T CB 0.498 69.368 68.868 0.004 0.000 0.914 8 T HN 0.398 nan 8.240 nan 0.000 0.539 9 P HA 0.195 nan 4.420 nan 0.000 0.269 9 P C -0.152 177.160 177.300 0.019 0.000 1.209 9 P CA -0.387 62.719 63.100 0.010 0.000 0.776 9 P CB 0.529 32.231 31.700 0.004 0.000 0.876 10 S N 1.661 117.378 115.700 0.029 0.000 2.603 10 S HA 0.277 4.746 4.470 -0.001 0.000 0.268 10 S C -0.521 174.099 174.600 0.033 0.000 1.317 10 S CA -0.347 57.884 58.200 0.050 0.000 1.012 10 S CB -0.014 63.227 63.200 0.069 0.000 0.926 10 S HN 0.349 nan 8.310 nan 0.000 0.539 11 Q N 1.083 120.908 119.800 0.042 0.000 2.418 11 Q HA 0.245 4.585 4.340 -0.001 0.000 0.282 11 Q C -0.456 175.567 176.000 0.039 0.000 1.044 11 Q CA -0.620 55.197 55.803 0.024 0.000 0.813 11 Q CB 1.560 30.303 28.738 0.007 0.000 1.428 11 Q HN 0.815 nan 8.270 nan 0.000 0.402 12 T N -0.220 114.348 114.554 0.024 0.000 2.856 12 T HA 0.124 4.474 4.350 -0.001 0.000 0.329 12 T C 1.140 175.853 174.700 0.021 0.000 1.094 12 T CA 0.920 63.040 62.100 0.032 0.000 1.112 12 T CB 0.492 69.362 68.868 0.003 0.000 1.009 12 T HN 0.647 nan 8.240 nan 0.000 0.550 13 A N 2.611 125.451 122.820 0.034 0.000 2.067 13 A HA 0.512 4.832 4.320 -0.001 0.000 0.217 13 A C 1.453 178.992 177.584 -0.074 0.000 1.156 13 A CA 0.989 53.005 52.037 -0.035 0.000 0.683 13 A CB -1.313 17.668 19.000 -0.031 0.000 0.808 13 A HN 2.056 nan 8.150 nan 0.000 0.455 14 G N -1.268 107.494 108.800 -0.063 0.000 2.781 14 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.683 14 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.683 14 G C -1.361 173.437 174.900 -0.170 0.000 1.390 14 G CA -0.211 44.818 45.100 -0.118 0.000 0.850 14 G HN 0.156 nan 8.290 nan 0.000 0.557 15 P HA -0.021 nan 4.420 nan 0.000 0.221 15 P C 0.739 177.879 177.300 -0.268 0.000 1.150 15 P CA 1.463 64.331 63.100 -0.387 0.000 0.800 15 P CB -0.009 31.282 31.700 -0.681 0.000 0.787 16 Y N -1.056 119.262 120.300 0.029 0.000 2.583 16 Y HA 0.161 4.710 4.550 -0.001 0.000 0.294 16 Y C 2.193 178.090 175.900 -0.005 0.000 1.170 16 Y CA -1.082 57.053 58.100 0.057 0.000 1.265 16 Y CB -1.309 37.161 38.460 0.016 0.000 1.119 16 Y HN -0.220 nan 8.280 nan 0.000 0.522 17 V N 0.251 120.135 119.914 -0.049 0.000 2.453 17 V HA -0.371 3.749 4.120 -0.001 0.000 0.252 17 V C 1.848 177.770 176.094 -0.287 0.000 1.068 17 V CA 2.389 64.533 62.300 -0.260 0.000 1.070 17 V CB -0.233 31.342 31.823 -0.413 0.000 0.664 17 V HN 0.549 nan 8.190 nan 0.000 0.461 18 H N 0.560 119.651 119.070 0.035 0.000 2.387 18 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 18 H C 2.246 177.572 175.328 -0.004 0.000 1.099 18 H CA 2.289 58.369 56.048 0.053 0.000 1.315 18 H CB -0.558 29.327 29.762 0.204 0.000 1.380 18 H HN 0.657 nan 8.280 nan 0.000 0.513 19 I N -0.975 119.671 120.570 0.126 0.000 2.264 19 I HA -0.128 4.041 4.170 -0.001 0.000 0.248 19 I C 2.296 178.400 176.117 -0.022 0.000 1.111 19 I CA 2.049 63.375 61.300 0.044 0.000 1.382 19 I CB -0.463 37.557 38.000 0.034 0.000 1.060 19 I HN 0.249 nan 8.210 nan 0.000 0.418 20 G N 1.351 110.110 108.800 -0.069 0.000 2.459 20 G HA2 0.150 4.110 3.960 -0.001 0.000 0.213 20 G HA3 0.150 4.110 3.960 -0.001 0.000 0.213 20 G C 1.544 176.354 174.900 -0.150 0.000 1.155 20 G CA 0.332 45.362 45.100 -0.115 0.000 0.811 20 G HN 0.429 nan 8.290 nan 0.000 0.534 21 L N -0.418 120.667 121.223 -0.230 0.000 2.817 21 L HA 0.498 4.838 4.340 -0.001 0.000 0.248 21 L C 0.987 177.850 176.870 -0.012 0.000 1.133 21 L CA 0.257 54.954 54.840 -0.238 0.000 0.935 21 L CB 0.845 42.432 42.059 -0.786 0.000 1.266 21 L HN 0.213 nan 8.230 nan 0.000 0.535 22 A N -0.238 122.574 122.820 -0.014 0.000 3.474 22 A HA 0.377 4.697 4.320 -0.001 0.000 0.251 22 A C 0.593 178.100 177.584 -0.128 0.000 1.062 22 A CA -0.341 51.657 52.037 -0.066 0.000 0.945 22 A CB 0.072 19.238 19.000 0.276 0.000 1.296 22 A HN 0.043 nan 8.150 nan 0.000 0.592 23 L N 0.374 121.508 121.223 -0.148 0.000 2.011 23 L HA -0.281 4.059 4.340 -0.001 0.000 0.225 23 L C 2.383 179.175 176.870 -0.131 0.000 1.084 23 L CA 2.692 57.467 54.840 -0.109 0.000 0.791 23 L CB -0.813 41.188 42.059 -0.097 0.000 0.898 23 L HN 0.780 nan 8.230 nan 0.000 0.440 24 E N -0.985 119.070 120.200 -0.242 0.000 2.055 24 E HA -0.340 4.009 4.350 -0.001 0.000 0.209 24 E C 2.214 178.722 176.600 -0.154 0.000 1.036 24 E CA 1.759 58.029 56.400 -0.216 0.000 0.849 24 E CB -0.300 29.198 29.700 -0.336 0.000 0.767 24 E HN 0.494 nan 8.360 nan 0.000 0.461 25 A N 0.707 123.412 122.820 -0.191 0.000 1.927 25 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 25 A C 2.353 179.905 177.584 -0.053 0.000 1.185 25 A CA 2.265 54.196 52.037 -0.177 0.000 0.639 25 A CB -0.956 17.929 19.000 -0.191 0.000 0.820 25 A HN 0.423 nan 8.150 nan 0.000 0.451 26 A N -1.960 120.895 122.820 0.059 0.000 2.067 26 A HA 0.329 4.649 4.320 -0.001 0.000 0.219 26 A C 1.966 179.599 177.584 0.082 0.000 1.158 26 A CA 1.580 53.702 52.037 0.142 0.000 0.661 26 A CB -0.996 18.080 19.000 0.127 0.000 0.801 26 A HN 2.119 nan 8.150 nan 0.000 0.452 27 G N -1.017 107.797 108.800 0.024 0.000 2.165 27 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.226 27 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.226 27 G C -0.470 174.426 174.900 -0.007 0.000 1.035 27 G CA 0.074 45.179 45.100 0.009 0.000 0.744 27 G HN 0.511 nan 8.290 nan 0.000 0.501 28 N N 0.649 119.338 118.700 -0.019 0.000 2.404 28 N HA 0.666 5.406 4.740 -0.001 0.000 0.297 28 N C -2.323 173.165 175.510 -0.037 0.000 1.163 28 N CA -1.594 51.441 53.050 -0.025 0.000 0.864 28 N CB 1.722 40.196 38.487 -0.022 0.000 1.247 28 N HN 0.108 nan 8.380 nan 0.000 0.510 29 P HA 0.033 nan 4.420 nan 0.000 0.268 29 P C -0.078 177.198 177.300 -0.041 0.000 1.208 29 P CA 0.020 63.101 63.100 -0.032 0.000 0.777 29 P CB 0.222 31.909 31.700 -0.023 0.000 0.875 30 T N -0.213 114.315 114.554 -0.044 0.000 2.923 30 T HA 0.580 4.930 4.350 -0.001 0.000 0.281 30 T C 0.416 175.100 174.700 -0.026 0.000 0.995 30 T CA -0.857 61.213 62.100 -0.050 0.000 0.985 30 T CB 1.344 70.169 68.868 -0.071 0.000 1.114 30 T HN 0.277 nan 8.240 nan 0.000 0.548 31 R N -0.040 120.449 120.500 -0.018 0.000 2.606 31 R HA 0.367 4.707 4.340 -0.001 0.000 0.249 31 R C 1.081 177.387 176.300 0.010 0.000 1.127 31 R CA -0.840 55.258 56.100 -0.003 0.000 1.133 31 R CB 0.303 30.603 30.300 0.001 0.000 1.243 31 R HN 0.659 nan 8.270 nan 0.000 0.558 32 D N 1.085 121.496 120.400 0.017 0.000 2.127 32 D HA -0.177 4.463 4.640 -0.001 0.000 0.190 32 D C -0.044 176.282 176.300 0.043 0.000 1.000 32 D CA 1.794 55.810 54.000 0.027 0.000 0.839 32 D CB 0.220 41.037 40.800 0.028 0.000 0.955 32 D HN 0.373 nan 8.370 nan 0.000 0.446 33 Q N 0.409 120.241 119.800 0.054 0.000 2.333 33 Q HA 0.378 4.718 4.340 -0.001 0.000 0.267 33 Q C -0.589 175.466 176.000 0.091 0.000 1.012 33 Q CA -0.543 55.312 55.803 0.087 0.000 0.824 33 Q CB 2.446 31.247 28.738 0.104 0.000 1.290 33 Q HN 0.007 nan 8.270 nan 0.000 0.449 34 E N 2.062 122.336 120.200 0.122 0.000 2.343 34 E HA 0.452 4.801 4.350 -0.001 0.000 0.270 34 E C -0.795 175.947 176.600 0.236 0.000 0.895 34 E CA -0.795 55.684 56.400 0.132 0.000 0.767 34 E CB 2.366 32.112 29.700 0.076 0.000 1.248 34 E HN 0.529 nan 8.360 nan 0.000 0.440 35 I N 2.063 122.778 120.570 0.242 0.000 2.301 35 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 35 I C 0.188 176.583 176.117 0.463 0.000 1.046 35 I CA -0.284 61.195 61.300 0.300 0.000 1.282 35 I CB 0.723 38.813 38.000 0.150 0.000 1.409 35 I HN 0.246 nan 8.210 nan 0.000 0.484 36 W N 5.822 127.201 121.300 0.131 0.000 3.686 36 W HA 0.193 4.853 4.660 -0.001 0.000 0.353 36 W C 0.463 177.018 176.519 0.060 0.000 1.210 36 W CA -0.613 56.786 57.345 0.092 0.000 0.925 36 W CB 1.300 30.822 29.460 0.103 0.000 1.801 36 W HN 0.517 nan 8.180 nan 0.000 0.624 37 N N 1.819 120.126 118.700 -0.656 0.000 2.362 37 N HA 0.015 4.754 4.740 -0.001 0.000 0.211 37 N C -0.440 175.002 175.510 -0.113 0.000 1.170 37 N CA 0.189 52.923 53.050 -0.527 0.000 0.828 37 N CB -0.148 37.837 38.487 -0.836 0.000 1.034 37 N HN 0.205 nan 8.380 nan 0.000 0.475 38 R N 0.294 120.806 120.500 0.020 0.000 2.363 38 R HA 0.313 4.652 4.340 -0.001 0.000 0.297 38 R C 0.118 176.438 176.300 0.033 0.000 1.208 38 R CA -0.434 55.726 56.100 0.101 0.000 1.121 38 R CB 0.341 30.721 30.300 0.134 0.000 1.124 38 R HN 0.003 nan 8.270 nan 0.000 0.561 39 L N 1.508 122.719 121.223 -0.020 0.000 2.240 39 L HA 0.268 4.608 4.340 -0.001 0.000 0.211 39 L C 0.780 177.564 176.870 -0.143 0.000 1.106 39 L CA 0.980 55.714 54.840 -0.177 0.000 0.793 39 L CB -0.048 41.847 42.059 -0.273 0.000 0.927 39 L HN 0.473 nan 8.230 nan 0.000 0.446 40 A N -0.689 122.170 122.820 0.066 0.000 2.355 40 A HA 0.579 4.898 4.320 -0.001 0.000 0.317 40 A C -0.248 177.419 177.584 0.137 0.000 1.094 40 A CA -0.681 51.450 52.037 0.157 0.000 0.764 40 A CB 0.840 19.905 19.000 0.107 0.000 1.230 40 A HN 0.022 nan 8.150 nan 0.000 0.448 41 K N 2.472 122.959 120.400 0.145 0.000 2.118 41 K HA 0.304 4.624 4.320 -0.001 0.000 0.264 41 K C -1.799 174.937 176.600 0.227 0.000 1.000 41 K CA -1.758 54.609 56.287 0.134 0.000 0.929 41 K CB 0.889 33.442 32.500 0.088 0.000 1.021 41 K HN 0.292 nan 8.250 nan 0.000 0.463 42 P HA -0.257 nan 4.420 nan 0.000 0.218 42 P C 0.416 177.756 177.300 0.067 0.000 1.152 42 P CA 1.533 64.688 63.100 0.092 0.000 0.857 42 P CB 0.057 31.761 31.700 0.007 0.000 0.787 43 D N -1.510 118.942 120.400 0.088 0.000 2.325 43 D HA 0.081 4.721 4.640 -0.001 0.000 0.234 43 D C 0.072 176.433 176.300 0.103 0.000 1.122 43 D CA -0.234 53.804 54.000 0.063 0.000 0.850 43 D CB -0.073 40.748 40.800 0.036 0.000 0.921 43 D HN 0.017 nan 8.370 nan 0.000 0.513 44 A N 2.128 125.065 122.820 0.196 0.000 2.309 44 A HA 0.480 4.800 4.320 -0.001 0.000 0.298 44 A C -2.245 175.432 177.584 0.156 0.000 1.165 44 A CA -1.322 50.803 52.037 0.147 0.000 0.821 44 A CB 0.627 19.709 19.000 0.137 0.000 1.102 44 A HN 0.133 nan 8.150 nan 0.000 0.500 45 P HA 0.467 nan 4.420 nan 0.000 0.272 45 P C 0.444 177.696 177.300 -0.080 0.000 1.223 45 P CA 1.057 64.147 63.100 -0.017 0.000 0.784 45 P CB 0.979 32.639 31.700 -0.066 0.000 0.923 46 G N 0.834 109.607 108.800 -0.046 0.000 2.434 46 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.671 46 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.671 46 G C -1.331 173.588 174.900 0.031 0.000 1.280 46 G CA -0.717 44.329 45.100 -0.091 0.000 0.975 46 G HN 0.707 nan 8.290 nan 0.000 0.510 47 E N 0.265 120.452 120.200 -0.021 0.000 2.130 47 E HA 0.342 4.692 4.350 -0.001 0.000 0.284 47 E C -0.006 176.634 176.600 0.066 0.000 1.018 47 E CA -0.584 55.845 56.400 0.049 0.000 0.817 47 E CB 0.118 29.806 29.700 -0.021 0.000 1.078 47 E HN 0.509 nan 8.360 nan 0.000 0.396 48 H N 5.906 124.967 119.070 -0.015 0.000 2.819 48 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 48 H C 0.395 175.754 175.328 0.050 0.000 1.058 48 H CA -0.035 56.028 56.048 0.026 0.000 1.471 48 H CB 0.442 30.227 29.762 0.038 0.000 1.480 48 H HN 0.484 nan 8.280 nan 0.000 0.517 49 I N 1.001 121.655 120.570 0.140 0.000 3.108 49 I HA 0.478 4.648 4.170 -0.001 0.000 0.312 49 I C -1.429 174.790 176.117 0.169 0.000 1.095 49 I CA -1.390 60.010 61.300 0.166 0.000 1.000 49 I CB 2.418 40.551 38.000 0.221 0.000 1.229 49 I HN 0.269 nan 8.210 nan 0.000 0.454 50 L N 3.682 125.002 121.223 0.162 0.000 2.346 50 L HA 0.671 5.011 4.340 -0.001 0.000 0.276 50 L C -1.584 175.357 176.870 0.118 0.000 1.006 50 L CA -0.379 54.514 54.840 0.088 0.000 0.817 50 L CB 1.721 43.821 42.059 0.068 0.000 1.272 50 L HN 0.634 nan 8.230 nan 0.000 0.421 51 L N 6.292 127.550 121.223 0.058 0.000 2.346 51 L HA 0.696 5.036 4.340 -0.001 0.000 0.276 51 L C -0.980 175.782 176.870 -0.181 0.000 1.006 51 L CA -0.837 54.058 54.840 0.092 0.000 0.817 51 L CB 1.824 44.049 42.059 0.276 0.000 1.272 51 L HN 0.578 nan 8.230 nan 0.000 0.421 52 L N 0.588 121.560 121.223 -0.418 0.000 2.518 52 L HA 1.057 5.396 4.340 -0.001 0.000 0.257 52 L C -0.718 175.571 176.870 -0.968 0.000 0.980 52 L CA -0.302 54.056 54.840 -0.802 0.000 0.837 52 L CB 1.403 43.222 42.059 -0.400 0.000 1.410 52 L HN 0.667 nan 8.230 nan 0.000 0.410 53 G N 0.947 108.955 108.800 -1.321 0.000 2.451 53 G HA2 0.522 4.481 3.960 -0.001 0.000 0.292 53 G HA3 0.522 4.481 3.960 -0.001 0.000 0.292 53 G C -2.103 172.443 174.900 -0.590 0.000 1.427 53 G CA -0.551 44.086 45.100 -0.773 0.000 0.792 53 G HN 0.762 nan 8.290 nan 0.000 0.498 54 Q N -1.329 118.376 119.800 -0.159 0.000 2.458 54 Q HA 0.722 5.062 4.340 -0.001 0.000 0.282 54 Q C -1.139 174.852 176.000 -0.015 0.000 1.106 54 Q CA -1.050 54.692 55.803 -0.102 0.000 0.814 54 Q CB 3.262 31.865 28.738 -0.226 0.000 1.425 54 Q HN 0.415 nan 8.270 nan 0.000 0.437 55 V N 1.343 121.179 119.914 -0.131 0.000 2.540 55 V HA 0.475 4.595 4.120 -0.001 0.000 0.302 55 V C -1.410 174.525 176.094 -0.266 0.000 1.035 55 V CA -0.789 61.490 62.300 -0.036 0.000 0.873 55 V CB 0.926 32.810 31.823 0.101 0.000 0.992 55 V HN 0.618 nan 8.190 nan 0.000 0.428 56 Y N 2.037 122.385 120.300 0.080 0.000 2.468 56 Y HA 0.589 5.139 4.550 -0.001 0.000 0.342 56 Y C 0.277 176.211 175.900 0.056 0.000 1.021 56 Y CA -1.006 57.131 58.100 0.061 0.000 1.079 56 Y CB 1.666 40.140 38.460 0.024 0.000 1.226 56 Y HN 0.846 nan 8.280 nan 0.000 0.460 57 D N -0.332 120.189 120.400 0.201 0.000 2.506 57 D HA 0.250 4.890 4.640 -0.001 0.000 0.272 57 D C 1.355 177.702 176.300 0.078 0.000 1.214 57 D CA -0.518 53.553 54.000 0.119 0.000 1.067 57 D CB 0.446 41.308 40.800 0.103 0.000 1.117 57 D HN 0.641 nan 8.370 nan 0.000 0.578 58 G N -1.124 107.698 108.800 0.036 0.000 2.559 58 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 58 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 58 G C 0.835 175.699 174.900 -0.059 0.000 1.126 58 G CA 0.149 45.249 45.100 0.000 0.000 0.778 58 G HN 0.473 nan 8.290 nan 0.000 0.543 59 N N 0.318 118.943 118.700 -0.126 0.000 2.280 59 N HA 0.106 4.846 4.740 -0.001 0.000 0.192 59 N C 1.595 176.823 175.510 -0.470 0.000 1.109 59 N CA 0.761 53.609 53.050 -0.336 0.000 0.855 59 N CB 0.558 38.768 38.487 -0.462 0.000 0.974 59 N HN 0.345 nan 8.380 nan 0.000 0.482 60 G N 0.860 109.543 108.800 -0.196 0.000 2.143 60 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 60 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 60 G C -0.417 174.589 174.900 0.177 0.000 0.991 60 G CA 0.026 45.097 45.100 -0.048 0.000 0.689 60 G HN 0.553 nan 8.290 nan 0.000 0.522 61 H N -0.893 118.315 119.070 0.231 0.000 2.472 61 H HA 0.589 5.145 4.556 -0.001 0.000 0.335 61 H C 0.953 176.360 175.328 0.132 0.000 1.136 61 H CA -1.141 55.013 56.048 0.176 0.000 1.264 61 H CB 1.243 31.063 29.762 0.097 0.000 1.486 61 H HN 0.155 nan 8.280 nan 0.000 0.517 62 L N 2.460 123.774 121.223 0.151 0.000 2.485 62 L HA 0.026 4.366 4.340 -0.001 0.000 0.275 62 L C -0.264 176.616 176.870 0.016 0.000 1.207 62 L CA -0.270 54.521 54.840 -0.082 0.000 0.855 62 L CB 0.566 42.578 42.059 -0.079 0.000 1.114 62 L HN 0.400 nan 8.230 nan 0.000 0.485 63 V N 4.918 124.824 119.914 -0.012 0.000 2.277 63 V HA 0.210 4.330 4.120 -0.001 0.000 0.269 63 V C 0.947 177.105 176.094 0.106 0.000 1.036 63 V CA -0.327 62.012 62.300 0.065 0.000 0.821 63 V CB 0.744 32.609 31.823 0.069 0.000 1.052 63 V HN 0.710 nan 8.190 nan 0.000 0.462 64 R N 1.822 122.407 120.500 0.141 0.000 2.313 64 R HA 0.047 4.386 4.340 -0.001 0.000 0.199 64 R C 0.407 176.935 176.300 0.381 0.000 0.958 64 R CA 0.554 56.791 56.100 0.230 0.000 1.047 64 R CB 0.150 30.585 30.300 0.225 0.000 0.955 64 R HN 0.817 nan 8.270 nan 0.000 0.481 65 D N -0.616 119.984 120.400 0.334 0.000 2.501 65 D HA -0.023 4.616 4.640 -0.001 0.000 0.224 65 D C 0.093 176.621 176.300 0.381 0.000 1.202 65 D CA -0.385 53.894 54.000 0.464 0.000 0.829 65 D CB 0.121 41.095 40.800 0.290 0.000 1.023 65 D HN -0.041 nan 8.370 nan 0.000 0.499 66 S N -0.090 115.796 115.700 0.311 0.000 2.585 66 S HA 0.464 4.934 4.470 -0.001 0.000 0.273 66 S C -0.331 174.463 174.600 0.323 0.000 1.339 66 S CA -0.814 57.539 58.200 0.255 0.000 1.028 66 S CB 0.704 64.008 63.200 0.174 0.000 0.906 66 S HN 0.242 nan 8.310 nan 0.000 0.528 67 F N 1.847 121.867 119.950 0.117 0.000 2.547 67 F HA 0.738 5.265 4.527 -0.001 0.000 0.316 67 F C -1.781 174.094 175.800 0.126 0.000 1.121 67 F CA -1.171 56.887 58.000 0.096 0.000 0.911 67 F CB 1.234 40.240 39.000 0.010 0.000 1.179 67 F HN 0.570 nan 8.300 nan 0.000 0.443 68 L N 5.163 125.939 121.223 -0.745 0.000 2.386 68 L HA 0.522 4.862 4.340 -0.001 0.000 0.271 68 L C -1.004 175.417 176.870 -0.750 0.000 0.993 68 L CA -0.439 54.043 54.840 -0.597 0.000 0.819 68 L CB 2.328 43.989 42.059 -0.663 0.000 1.294 68 L HN 0.569 nan 8.230 nan 0.000 0.414 69 E N 2.041 122.022 120.200 -0.366 0.000 2.199 69 E HA 0.685 5.034 4.350 -0.001 0.000 0.269 69 E C -1.243 175.268 176.600 -0.149 0.000 0.899 69 E CA -0.842 55.399 56.400 -0.265 0.000 0.772 69 E CB 2.979 32.743 29.700 0.107 0.000 1.155 69 E HN 0.379 nan 8.360 nan 0.000 0.408 70 V N -0.185 119.589 119.914 -0.234 0.000 2.735 70 V HA 0.648 4.768 4.120 -0.001 0.000 0.310 70 V C -1.067 175.150 176.094 0.206 0.000 1.061 70 V CA -0.866 61.404 62.300 -0.050 0.000 0.913 70 V CB 2.055 33.780 31.823 -0.163 0.000 1.005 70 V HN 0.814 nan 8.190 nan 0.000 0.428 71 W N 5.714 127.068 121.300 0.089 0.000 2.900 71 W HA 0.713 5.373 4.660 -0.000 0.000 0.336 71 W C -1.442 175.217 176.519 0.233 0.000 1.064 71 W CA -0.494 56.990 57.345 0.232 0.000 1.237 71 W CB 2.179 31.803 29.460 0.274 0.000 1.391 71 W HN 1.031 nan 8.180 nan 0.000 0.468 72 Q N 3.781 123.462 119.800 -0.198 0.000 2.435 72 Q HA 0.726 5.066 4.340 -0.001 0.000 0.282 72 Q C -1.628 173.983 176.000 -0.648 0.000 1.020 72 Q CA -0.928 54.695 55.803 -0.300 0.000 0.820 72 Q CB 1.896 30.544 28.738 -0.149 0.000 1.436 72 Q HN 0.406 nan 8.270 nan 0.000 0.395 73 A N 1.422 123.624 122.820 -1.030 0.000 2.287 73 A HA 0.505 4.824 4.320 -0.001 0.000 0.273 73 A C -0.305 176.956 177.584 -0.538 0.000 1.091 73 A CA 0.028 51.397 52.037 -1.112 0.000 0.817 73 A CB 0.188 18.481 19.000 -1.177 0.000 1.069 73 A HN 0.888 nan 8.150 nan 0.000 0.492 74 D N 0.076 120.174 120.400 -0.503 0.000 2.440 74 D HA 0.385 5.025 4.640 -0.001 0.000 0.269 74 D C 1.186 177.138 176.300 -0.580 0.000 1.249 74 D CA 0.179 53.680 54.000 -0.832 0.000 1.055 74 D CB 0.119 40.424 40.800 -0.825 0.000 1.104 74 D HN 0.462 nan 8.370 nan 0.000 0.561 75 A N -0.339 122.141 122.820 -0.566 0.000 2.024 75 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 75 A C 1.612 179.034 177.584 -0.270 0.000 1.164 75 A CA 1.384 53.203 52.037 -0.364 0.000 0.643 75 A CB -0.800 18.019 19.000 -0.303 0.000 0.806 75 A HN 0.536 nan 8.150 nan 0.000 0.451 76 N N -0.772 117.773 118.700 -0.259 0.000 2.398 76 N HA 0.162 4.902 4.740 -0.001 0.000 0.188 76 N C 1.057 176.457 175.510 -0.183 0.000 1.122 76 N CA 0.985 53.925 53.050 -0.184 0.000 0.866 76 N CB 0.156 38.557 38.487 -0.144 0.000 0.970 76 N HN 0.647 nan 8.380 nan 0.000 0.462 77 G N 0.739 109.388 108.800 -0.252 0.000 2.160 77 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 77 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 77 G C -0.234 174.506 174.900 -0.267 0.000 1.022 77 G CA -0.091 44.851 45.100 -0.264 0.000 0.741 77 G HN 0.401 nan 8.290 nan 0.000 0.508 78 E N -0.711 119.320 120.200 -0.281 0.000 2.171 78 E HA 0.543 4.893 4.350 -0.001 0.000 0.271 78 E C -0.691 175.756 176.600 -0.256 0.000 0.916 78 E CA -0.972 55.314 56.400 -0.190 0.000 0.774 78 E CB 0.880 30.525 29.700 -0.091 0.000 1.128 78 E HN 0.242 nan 8.360 nan 0.000 0.403 79 Y N 2.426 122.676 120.300 -0.083 0.000 2.404 79 Y HA 0.083 4.633 4.550 -0.000 0.000 0.344 79 Y C 0.148 176.049 175.900 0.001 0.000 0.995 79 Y CA -0.417 57.600 58.100 -0.138 0.000 1.201 79 Y CB 0.828 39.226 38.460 -0.104 0.000 1.151 79 Y HN 0.232 nan 8.280 nan 0.000 0.517 80 Q N 4.066 123.950 119.800 0.139 0.000 2.441 80 Q HA 0.062 4.402 4.340 -0.001 0.000 0.234 80 Q C 0.375 176.559 176.000 0.305 0.000 1.078 80 Q CA -0.202 55.716 55.803 0.192 0.000 0.907 80 Q CB 0.782 29.636 28.738 0.193 0.000 1.269 80 Q HN 0.798 nan 8.270 nan 0.000 0.502 81 D N 0.675 121.288 120.400 0.356 0.000 2.213 81 D HA -0.058 4.582 4.640 -0.001 0.000 0.205 81 D C 0.341 176.808 176.300 0.278 0.000 0.961 81 D CA 0.187 54.441 54.000 0.422 0.000 0.853 81 D CB 0.080 41.085 40.800 0.341 0.000 0.967 81 D HN 0.297 nan 8.370 nan 0.000 0.496 82 A N 0.729 123.667 122.820 0.196 0.000 2.785 82 A HA 0.120 4.440 4.320 -0.001 0.000 0.294 82 A C -0.604 177.074 177.584 0.157 0.000 1.597 82 A CA -0.440 51.685 52.037 0.148 0.000 1.283 82 A CB -1.606 17.454 19.000 0.100 0.000 1.088 82 A HN 0.298 nan 8.150 nan 0.000 0.568 83 Y N 3.142 123.500 120.300 0.097 0.000 2.632 83 Y HA 0.220 4.770 4.550 -0.000 0.000 0.329 83 Y C 0.325 176.271 175.900 0.076 0.000 1.174 83 Y CA 1.097 59.258 58.100 0.101 0.000 1.469 83 Y CB 0.235 38.759 38.460 0.107 0.000 1.242 83 Y HN 0.716 nan 8.280 nan 0.000 0.540 84 N N 5.277 123.757 118.700 -0.368 0.000 2.452 84 N HA 0.102 4.841 4.740 -0.001 0.000 0.277 84 N C -0.476 174.874 175.510 -0.267 0.000 1.078 84 N CA -0.541 52.411 53.050 -0.163 0.000 0.947 84 N CB 1.077 39.539 38.487 -0.042 0.000 1.655 84 N HN 0.793 nan 8.380 nan 0.000 0.490 85 L N 1.976 123.137 121.223 -0.104 0.000 2.362 85 L HA 0.038 4.378 4.340 -0.001 0.000 0.219 85 L C 1.585 178.433 176.870 -0.035 0.000 1.134 85 L CA 0.966 55.773 54.840 -0.054 0.000 0.807 85 L CB 0.064 42.156 42.059 0.054 0.000 0.927 85 L HN 0.619 nan 8.230 nan 0.000 0.447 86 E N -0.527 119.655 120.200 -0.030 0.000 2.230 86 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 86 E C 0.361 176.951 176.600 -0.016 0.000 0.987 86 E CA -0.133 56.261 56.400 -0.010 0.000 0.841 86 E CB 0.205 29.907 29.700 0.003 0.000 0.783 86 E HN 0.417 nan 8.360 nan 0.000 0.481 87 N N 0.368 119.041 118.700 -0.046 0.000 2.374 87 N HA -0.057 4.683 4.740 -0.001 0.000 0.241 87 N C 0.442 175.951 175.510 -0.003 0.000 1.262 87 N CA 0.422 53.454 53.050 -0.030 0.000 0.880 87 N CB 0.779 39.224 38.487 -0.070 0.000 1.105 87 N HN 0.070 nan 8.380 nan 0.000 0.438 88 A N 1.033 123.880 122.820 0.045 0.000 2.016 88 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 88 A C 0.305 177.980 177.584 0.152 0.000 1.162 88 A CA 0.869 52.956 52.037 0.083 0.000 0.662 88 A CB -0.145 18.905 19.000 0.085 0.000 0.812 88 A HN 0.584 nan 8.150 nan 0.000 0.450 89 F N -0.353 119.567 119.950 -0.049 0.000 2.591 89 F HA 0.526 5.052 4.527 -0.001 0.000 0.309 89 F C -1.679 174.076 175.800 -0.075 0.000 1.098 89 F CA -1.230 56.729 58.000 -0.067 0.000 0.937 89 F CB 1.458 40.407 39.000 -0.085 0.000 1.250 89 F HN -0.059 nan 8.300 nan 0.000 0.447 90 N N 3.242 121.356 118.700 -0.977 0.000 2.296 90 N HA 0.202 4.942 4.740 -0.001 0.000 0.294 90 N C -0.241 174.593 175.510 -1.126 0.000 1.033 90 N CA -0.412 52.199 53.050 -0.732 0.000 0.839 90 N CB 2.205 40.400 38.487 -0.487 0.000 1.395 90 N HN 0.594 nan 8.380 nan 0.000 0.479 91 S N 0.742 116.152 115.700 -0.483 0.000 2.481 91 S HA 0.042 4.511 4.470 -0.001 0.000 0.231 91 S C 0.274 174.936 174.600 0.103 0.000 0.996 91 S CA 0.574 58.592 58.200 -0.303 0.000 0.942 91 S CB -0.076 62.861 63.200 -0.438 0.000 0.768 91 S HN 0.518 nan 8.310 nan 0.000 0.520 92 F N 0.849 120.961 119.950 0.270 0.000 2.450 92 F HA 0.672 5.199 4.527 -0.001 0.000 0.332 92 F C 0.293 176.248 175.800 0.258 0.000 1.093 92 F CA -0.416 57.842 58.000 0.431 0.000 1.003 92 F CB 1.281 40.587 39.000 0.511 0.000 1.151 92 F HN 0.001 nan 8.300 nan 0.000 0.474 93 G N 4.610 112.973 108.800 -0.728 0.000 2.684 93 G HA2 0.664 4.624 3.960 -0.001 0.000 0.290 93 G HA3 0.664 4.624 3.960 -0.001 0.000 0.290 93 G C -1.926 172.482 174.900 -0.820 0.000 1.425 93 G CA -1.120 43.639 45.100 -0.568 0.000 0.822 93 G HN 0.664 nan 8.290 nan 0.000 0.482 94 R N -0.639 119.552 120.500 -0.515 0.000 2.698 94 R HA 0.798 5.138 4.340 -0.001 0.000 0.275 94 R C -1.333 174.506 176.300 -0.769 0.000 1.001 94 R CA -0.750 55.048 56.100 -0.502 0.000 0.896 94 R CB 2.422 32.688 30.300 -0.056 0.000 1.218 94 R HN 0.633 nan 8.270 nan 0.000 0.462 95 T N -0.223 113.857 114.554 -0.789 0.000 2.792 95 T HA 0.794 5.144 4.350 -0.001 0.000 0.303 95 T C -1.862 172.655 174.700 -0.304 0.000 1.310 95 T CA -0.363 61.235 62.100 -0.837 0.000 1.007 95 T CB 1.953 70.498 68.868 -0.538 0.000 1.335 95 T HN 0.750 nan 8.240 nan 0.000 0.504 96 A N 1.174 124.028 122.820 0.057 0.000 2.606 96 A HA 0.784 5.104 4.320 -0.001 0.000 0.293 96 A C -0.192 177.574 177.584 0.304 0.000 1.082 96 A CA -0.455 51.764 52.037 0.303 0.000 0.685 96 A CB 1.184 20.563 19.000 0.632 0.000 1.284 96 A HN 1.141 nan 8.150 nan 0.000 0.408 97 T N -0.156 114.579 114.554 0.301 0.000 2.889 97 T HA 0.558 4.908 4.350 -0.001 0.000 0.291 97 T C 0.579 175.335 174.700 0.093 0.000 0.995 97 T CA 0.299 62.544 62.100 0.242 0.000 1.092 97 T CB 0.630 69.652 68.868 0.257 0.000 0.954 97 T HN 1.538 nan 8.240 nan 0.000 0.506 98 T N 0.984 115.556 114.554 0.030 0.000 2.932 98 T HA 0.165 4.515 4.350 -0.001 0.000 0.312 98 T C 0.690 175.388 174.700 -0.003 0.000 1.071 98 T CA -0.600 61.442 62.100 -0.097 0.000 1.128 98 T CB -0.017 68.837 68.868 -0.023 0.000 0.984 98 T HN 0.418 nan 8.240 nan 0.000 0.549 99 F N 1.249 121.219 119.950 0.032 0.000 2.293 99 F HA 0.042 4.569 4.527 -0.001 0.000 0.300 99 F C 2.051 177.866 175.800 0.026 0.000 1.086 99 F CA 0.386 58.399 58.000 0.021 0.000 1.375 99 F CB -0.740 38.258 39.000 -0.003 0.000 1.045 99 F HN 0.704 nan 8.300 nan 0.000 0.516 100 D N 0.402 120.900 120.400 0.164 0.000 2.237 100 D HA 0.033 4.673 4.640 -0.001 0.000 0.267 100 D C 2.280 178.625 176.300 0.074 0.000 1.226 100 D CA 0.724 54.785 54.000 0.102 0.000 0.947 100 D CB -0.999 39.845 40.800 0.073 0.000 0.941 100 D HN 0.089 nan 8.370 nan 0.000 0.333 101 A N 0.410 123.260 122.820 0.050 0.000 1.927 101 A HA 0.053 4.372 4.320 -0.001 0.000 0.220 101 A C 2.007 179.609 177.584 0.030 0.000 1.185 101 A CA 3.274 55.331 52.037 0.033 0.000 0.639 101 A CB -1.431 17.581 19.000 0.020 0.000 0.820 101 A HN 1.081 nan 8.150 nan 0.000 0.451 102 G N -1.013 107.814 108.800 0.044 0.000 2.204 102 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 102 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 102 G C -0.192 174.727 174.900 0.031 0.000 1.062 102 G CA 0.563 45.696 45.100 0.055 0.000 0.798 102 G HN 0.893 nan 8.290 nan 0.000 0.496 103 E N -0.139 120.074 120.200 0.022 0.000 2.227 103 E HA 0.666 5.016 4.350 -0.001 0.000 0.268 103 E C 0.540 177.165 176.600 0.041 0.000 0.907 103 E CA -1.438 54.938 56.400 -0.039 0.000 0.786 103 E CB 1.288 30.932 29.700 -0.092 0.000 1.191 103 E HN 0.441 nan 8.360 nan 0.000 0.411 104 W N 2.363 123.661 121.300 -0.004 0.000 2.647 104 W HA 0.672 5.332 4.660 -0.000 0.000 0.353 104 W C -1.073 175.415 176.519 -0.052 0.000 1.080 104 W CA -0.902 56.426 57.345 -0.028 0.000 1.208 104 W CB 0.945 30.382 29.460 -0.038 0.000 1.396 104 W HN 0.562 nan 8.180 nan 0.000 0.573 105 T N 0.404 115.083 114.554 0.209 0.000 2.916 105 T HA 0.653 5.003 4.350 -0.001 0.000 0.305 105 T C -1.978 172.726 174.700 0.007 0.000 1.119 105 T CA -0.695 61.405 62.100 0.001 0.000 1.008 105 T CB 2.155 70.956 68.868 -0.112 0.000 1.129 105 T HN 0.513 nan 8.240 nan 0.000 0.480 106 L N 2.267 123.426 121.223 -0.106 0.000 2.455 106 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 106 L C -1.329 175.347 176.870 -0.324 0.000 0.968 106 L CA -0.467 54.282 54.840 -0.152 0.000 0.827 106 L CB 2.132 44.238 42.059 0.078 0.000 1.317 106 L HN 0.866 nan 8.230 nan 0.000 0.407 107 H N 3.161 122.255 119.070 0.040 0.000 2.638 107 H HA 0.594 5.150 4.556 -0.001 0.000 0.303 107 H C -0.512 174.841 175.328 0.042 0.000 1.034 107 H CA -0.211 55.871 56.048 0.057 0.000 1.225 107 H CB 1.790 31.590 29.762 0.063 0.000 1.394 107 H HN 0.636 nan 8.280 nan 0.000 0.477 108 T N 1.580 116.209 114.554 0.124 0.000 2.598 108 T HA 0.496 4.845 4.350 -0.001 0.000 0.289 108 T C -1.038 173.648 174.700 -0.024 0.000 1.056 108 T CA -0.370 61.784 62.100 0.090 0.000 1.088 108 T CB 1.138 70.070 68.868 0.108 0.000 1.519 108 T HN 0.363 nan 8.240 nan 0.000 0.488 109 V N 0.191 120.070 119.914 -0.057 0.000 2.914 109 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 109 V C -0.414 175.569 176.094 -0.186 0.000 1.084 109 V CA -1.093 61.085 62.300 -0.203 0.000 0.963 109 V CB 1.605 33.196 31.823 -0.387 0.000 1.025 109 V HN 0.925 nan 8.190 nan 0.000 0.432 110 K N 4.359 124.613 120.400 -0.244 0.000 2.436 110 K HA 0.313 4.633 4.320 -0.001 0.000 0.282 110 K C -2.247 174.162 176.600 -0.319 0.000 1.044 110 K CA -1.295 54.765 56.287 -0.378 0.000 1.028 110 K CB 0.612 32.816 32.500 -0.493 0.000 0.919 110 K HN 0.699 nan 8.250 nan 0.000 0.474 111 P HA 0.044 nan 4.420 nan 0.000 0.271 111 P C -0.114 177.024 177.300 -0.269 0.000 1.218 111 P CA -0.327 62.596 63.100 -0.294 0.000 0.780 111 P CB 0.958 32.486 31.700 -0.286 0.000 0.901 112 G N 1.299 109.924 108.800 -0.291 0.000 2.616 112 G HA2 0.356 4.316 3.960 -0.001 0.000 0.268 112 G HA3 0.356 4.316 3.960 -0.001 0.000 0.268 112 G C -0.437 174.351 174.900 -0.187 0.000 1.213 112 G CA -0.571 44.398 45.100 -0.218 0.000 0.926 112 G HN 0.365 nan 8.290 nan 0.000 0.523 113 V N -0.007 119.839 119.914 -0.114 0.000 2.649 113 V HA 0.437 4.556 4.120 -0.001 0.000 0.292 113 V C 0.595 176.660 176.094 -0.048 0.000 1.055 113 V CA -0.256 62.012 62.300 -0.052 0.000 1.023 113 V CB 0.943 32.755 31.823 -0.017 0.000 0.992 113 V HN 0.786 nan 8.190 nan 0.000 0.480 114 V N 2.419 122.337 119.914 0.007 0.000 2.876 114 V HA 0.724 4.844 4.120 -0.001 0.000 0.312 114 V C -0.571 175.567 176.094 0.073 0.000 1.085 114 V CA -0.974 61.352 62.300 0.042 0.000 0.945 114 V CB 2.341 34.208 31.823 0.072 0.000 1.017 114 V HN 0.730 nan 8.190 nan 0.000 0.428 115 N N 3.370 122.104 118.700 0.057 0.000 2.508 115 N HA 0.403 5.143 4.740 -0.001 0.000 0.285 115 N C -0.210 175.324 175.510 0.041 0.000 1.144 115 N CA -0.328 52.747 53.050 0.042 0.000 0.978 115 N CB 0.966 39.470 38.487 0.027 0.000 1.180 115 N HN 1.045 nan 8.380 nan 0.000 0.484 116 N N -0.388 118.324 118.700 0.020 0.000 2.364 116 N HA 0.221 4.961 4.740 -0.001 0.000 0.264 116 N C 0.742 176.252 175.510 0.000 0.000 1.263 116 N CA -0.341 52.708 53.050 -0.001 0.000 0.959 116 N CB -0.077 38.397 38.487 -0.023 0.000 1.204 116 N HN 0.417 nan 8.380 nan 0.000 0.550 117 A N -0.384 122.429 122.820 -0.011 0.000 1.940 117 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 117 A C 2.022 179.605 177.584 -0.003 0.000 1.176 117 A CA 2.239 54.271 52.037 -0.007 0.000 0.631 117 A CB -1.439 17.553 19.000 -0.014 0.000 0.814 117 A HN 0.900 nan 8.150 nan 0.000 0.446 118 A N -2.174 120.643 122.820 -0.005 0.000 2.235 118 A HA 0.395 4.714 4.320 -0.001 0.000 0.208 118 A C 1.872 179.457 177.584 0.001 0.000 1.172 118 A CA 1.261 53.296 52.037 -0.002 0.000 0.786 118 A CB -0.865 18.132 19.000 -0.004 0.000 0.804 118 A HN 1.907 nan 8.150 nan 0.000 0.479 119 G N -1.912 106.890 108.800 0.004 0.000 2.175 119 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 119 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 119 G C 0.184 175.088 174.900 0.008 0.000 0.982 119 G CA 0.074 45.178 45.100 0.007 0.000 0.641 119 G HN 0.844 nan 8.290 nan 0.000 0.527 120 V N 2.032 121.949 119.914 0.006 0.000 2.583 120 V HA 0.479 4.599 4.120 -0.001 0.000 0.287 120 V C -1.578 174.524 176.094 0.015 0.000 1.051 120 V CA -1.526 60.778 62.300 0.007 0.000 1.010 120 V CB 1.367 33.191 31.823 0.002 0.000 0.988 120 V HN 0.132 nan 8.190 nan 0.000 0.478 121 P HA 0.317 nan 4.420 nan 0.000 0.275 121 P C -0.553 176.775 177.300 0.046 0.000 1.227 121 P CA -0.185 62.935 63.100 0.032 0.000 0.781 121 P CB 0.520 32.236 31.700 0.027 0.000 0.906 122 M N 1.683 121.328 119.600 0.076 0.000 2.404 122 M HA 0.536 5.016 4.480 -0.001 0.000 0.338 122 M C 0.433 176.845 176.300 0.185 0.000 1.150 122 M CA -0.899 54.468 55.300 0.111 0.000 1.016 122 M CB 1.913 34.573 32.600 0.099 0.000 1.672 122 M HN 0.322 nan 8.290 nan 0.000 0.448 123 A N 3.402 126.375 122.820 0.255 0.000 2.448 123 A HA 0.407 4.727 4.320 -0.001 0.000 0.239 123 A C -2.443 175.359 177.584 0.363 0.000 1.080 123 A CA -1.017 51.200 52.037 0.300 0.000 0.779 123 A CB -0.800 18.402 19.000 0.338 0.000 1.026 123 A HN 0.456 nan 8.150 nan 0.000 0.499 124 P HA 0.119 nan 4.420 nan 0.000 0.262 124 P C -0.518 176.859 177.300 0.129 0.000 1.182 124 P CA 1.041 64.233 63.100 0.153 0.000 0.761 124 P CB 0.238 32.026 31.700 0.147 0.000 0.795 125 H N 1.810 120.778 119.070 -0.170 0.000 2.981 125 H HA 0.560 5.116 4.556 -0.001 0.000 0.327 125 H C -1.461 173.689 175.328 -0.297 0.000 1.342 125 H CA -1.006 54.737 56.048 -0.507 0.000 1.123 125 H CB 0.830 30.006 29.762 -0.977 0.000 1.851 125 H HN 0.156 nan 8.280 nan 0.000 0.531 126 I N 1.981 122.361 120.570 -0.317 0.000 2.466 126 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 126 I C -0.581 175.513 176.117 -0.038 0.000 1.026 126 I CA -0.877 60.313 61.300 -0.183 0.000 1.078 126 I CB 1.919 39.808 38.000 -0.185 0.000 1.249 126 I HN 0.383 nan 8.210 nan 0.000 0.429 127 N N 7.550 126.318 118.700 0.115 0.000 2.458 127 N HA 0.490 5.230 4.740 -0.001 0.000 0.270 127 N C -0.715 174.910 175.510 0.192 0.000 1.102 127 N CA -0.041 53.143 53.050 0.222 0.000 0.967 127 N CB 1.942 40.632 38.487 0.340 0.000 1.078 127 N HN 0.446 nan 8.380 nan 0.000 0.471 128 I N 0.752 121.434 120.570 0.188 0.000 2.509 128 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 128 I C -0.058 176.183 176.117 0.207 0.000 1.020 128 I CA -0.612 60.762 61.300 0.124 0.000 1.088 128 I CB 1.898 39.932 38.000 0.057 0.000 1.267 128 I HN 0.202 nan 8.210 nan 0.000 0.430 129 S N 5.796 121.563 115.700 0.113 0.000 2.552 129 S HA 0.521 4.990 4.470 -0.001 0.000 0.314 129 S C -0.792 173.699 174.600 -0.182 0.000 1.099 129 S CA -0.438 57.764 58.200 0.004 0.000 1.070 129 S CB 1.461 64.734 63.200 0.122 0.000 0.998 129 S HN 0.390 nan 8.310 nan 0.000 0.474 130 L N 4.811 125.848 121.223 -0.309 0.000 2.282 130 L HA 0.770 5.110 4.340 -0.001 0.000 0.288 130 L C -1.689 174.934 176.870 -0.412 0.000 1.033 130 L CA -0.014 54.681 54.840 -0.241 0.000 0.807 130 L CB 0.174 42.165 42.059 -0.114 0.000 1.209 130 L HN 0.510 nan 8.230 nan 0.000 0.423 131 F N 4.139 124.116 119.950 0.045 0.000 2.588 131 F HA 0.941 5.468 4.527 -0.001 0.000 0.314 131 F C 0.216 176.066 175.800 0.085 0.000 1.069 131 F CA -0.060 57.995 58.000 0.092 0.000 0.931 131 F CB 2.096 41.215 39.000 0.199 0.000 1.260 131 F HN 0.777 nan 8.300 nan 0.000 0.465 132 A N 1.442 124.405 122.820 0.240 0.000 2.479 132 A HA 0.464 4.784 4.320 -0.001 0.000 0.297 132 A C -1.247 176.374 177.584 0.062 0.000 0.967 132 A CA -1.094 51.023 52.037 0.133 0.000 0.606 132 A CB 0.767 19.840 19.000 0.120 0.000 1.382 132 A HN 0.853 nan 8.150 nan 0.000 0.457 133 R N 0.352 120.868 120.500 0.026 0.000 2.585 133 R HA 0.377 4.716 4.340 -0.001 0.000 0.275 133 R C 1.206 177.504 176.300 -0.004 0.000 1.018 133 R CA 1.912 58.002 56.100 -0.017 0.000 1.072 133 R CB -0.020 30.252 30.300 -0.047 0.000 0.953 133 R HN 2.582 nan 8.270 nan 0.000 0.419 134 G N 3.733 112.525 108.800 -0.014 0.000 2.199 134 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 134 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 134 G C 0.136 175.024 174.900 -0.021 0.000 0.982 134 G CA 0.261 45.353 45.100 -0.013 0.000 0.632 134 G HN 0.583 nan 8.290 nan 0.000 0.529 135 I N 1.717 122.276 120.570 -0.017 0.000 2.359 135 I HA 0.276 4.446 4.170 -0.001 0.000 0.284 135 I C 0.927 177.032 176.117 -0.021 0.000 1.018 135 I CA -1.019 60.256 61.300 -0.043 0.000 1.173 135 I CB 1.284 39.248 38.000 -0.059 0.000 1.326 135 I HN -0.083 nan 8.210 nan 0.000 0.462 136 N N 5.193 123.872 118.700 -0.036 0.000 2.142 136 N HA 0.038 4.777 4.740 -0.001 0.000 0.186 136 N C 0.303 175.808 175.510 -0.008 0.000 1.023 136 N CA 1.315 54.353 53.050 -0.020 0.000 0.852 136 N CB 0.580 39.049 38.487 -0.030 0.000 0.998 136 N HN 0.522 nan 8.380 nan 0.000 0.424 137 I N 1.742 122.276 120.570 -0.060 0.000 2.499 137 I HA 0.069 4.238 4.170 -0.001 0.000 0.288 137 I C -0.342 175.648 176.117 -0.211 0.000 1.048 137 I CA -0.913 60.337 61.300 -0.083 0.000 1.062 137 I CB 1.298 39.221 38.000 -0.129 0.000 1.238 137 I HN 0.169 nan 8.210 nan 0.000 0.426 138 H N 6.864 125.744 119.070 -0.317 0.000 3.016 138 H HA 0.092 4.647 4.556 -0.001 0.000 0.345 138 H C -1.383 173.550 175.328 -0.659 0.000 1.066 138 H CA -0.031 55.628 56.048 -0.648 0.000 1.390 138 H CB 0.343 29.356 29.762 -1.249 0.000 1.344 138 H HN 0.477 nan 8.280 nan 0.000 0.605 139 L N 3.755 124.604 121.223 -0.622 0.000 2.289 139 L HA 0.212 4.552 4.340 -0.001 0.000 0.285 139 L C 0.421 177.087 176.870 -0.339 0.000 1.049 139 L CA -0.597 53.881 54.840 -0.604 0.000 0.804 139 L CB 0.864 42.344 42.059 -0.965 0.000 1.195 139 L HN 0.566 nan 8.230 nan 0.000 0.428 140 H N 1.588 120.644 119.070 -0.024 0.000 2.488 140 H HA 0.459 5.014 4.556 -0.001 0.000 0.322 140 H C -0.309 175.293 175.328 0.458 0.000 1.078 140 H CA -0.108 56.078 56.048 0.230 0.000 1.260 140 H CB 2.115 32.028 29.762 0.252 0.000 1.425 140 H HN 0.529 nan 8.280 nan 0.000 0.471 141 T N 2.422 117.330 114.554 0.590 0.000 2.778 141 T HA 0.535 4.885 4.350 -0.001 0.000 0.293 141 T C -0.831 174.156 174.700 0.478 0.000 1.144 141 T CA -0.754 61.648 62.100 0.502 0.000 1.010 141 T CB 1.873 70.961 68.868 0.368 0.000 1.325 141 T HN 0.594 nan 8.240 nan 0.000 0.515 142 R N 1.173 121.925 120.500 0.421 0.000 2.686 142 R HA 0.570 4.909 4.340 -0.001 0.000 0.283 142 R C -1.362 174.842 176.300 -0.161 0.000 0.978 142 R CA -0.794 55.394 56.100 0.146 0.000 0.897 142 R CB 2.046 32.452 30.300 0.176 0.000 1.192 142 R HN 0.508 nan 8.270 nan 0.000 0.457 143 L N 3.721 124.640 121.223 -0.507 0.000 2.280 143 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 143 L C -1.430 174.937 176.870 -0.838 0.000 1.023 143 L CA -0.546 53.743 54.840 -0.918 0.000 0.819 143 L CB 0.501 41.922 42.059 -1.064 0.000 1.212 143 L HN 0.584 nan 8.230 nan 0.000 0.420 144 Y N 3.666 123.617 120.300 -0.582 0.000 2.567 144 Y HA 0.546 5.096 4.550 -0.001 0.000 0.333 144 Y C -0.497 175.036 175.900 -0.612 0.000 1.106 144 Y CA -0.386 57.429 58.100 -0.476 0.000 1.157 144 Y CB 1.669 40.048 38.460 -0.135 0.000 1.277 144 Y HN 0.359 nan 8.280 nan 0.000 0.490 145 F N 0.510 120.499 119.950 0.065 0.000 2.469 145 F HA 0.240 4.767 4.527 -0.000 0.000 0.332 145 F C 0.944 176.817 175.800 0.122 0.000 1.103 145 F CA -1.304 56.682 58.000 -0.023 0.000 0.979 145 F CB 0.941 39.738 39.000 -0.339 0.000 1.137 145 F HN 0.536 nan 8.300 nan 0.000 0.463 146 D N 0.036 120.658 120.400 0.369 0.000 2.264 146 D HA -0.190 4.450 4.640 -0.001 0.000 0.208 146 D C 0.910 177.346 176.300 0.227 0.000 0.966 146 D CA 1.114 55.267 54.000 0.257 0.000 0.864 146 D CB -0.558 40.375 40.800 0.222 0.000 0.933 146 D HN 0.592 nan 8.370 nan 0.000 0.499 147 D N 0.020 120.593 120.400 0.288 0.000 2.328 147 D HA -0.071 4.569 4.640 -0.001 0.000 0.226 147 D C 0.463 176.852 176.300 0.147 0.000 1.066 147 D CA 0.126 54.244 54.000 0.197 0.000 0.861 147 D CB -0.183 40.740 40.800 0.205 0.000 0.912 147 D HN 0.151 nan 8.370 nan 0.000 0.521 148 E N -0.001 120.300 120.200 0.167 0.000 2.789 148 E HA 0.303 4.653 4.350 -0.001 0.000 0.208 148 E C 1.305 177.969 176.600 0.107 0.000 0.988 148 E CA -0.179 56.301 56.400 0.133 0.000 1.092 148 E CB 0.901 30.712 29.700 0.185 0.000 1.066 148 E HN 0.278 nan 8.360 nan 0.000 0.465 149 A N 0.999 123.873 122.820 0.090 0.000 1.958 149 A HA -0.322 3.998 4.320 -0.001 0.000 0.221 149 A C 2.107 179.713 177.584 0.037 0.000 1.178 149 A CA 1.731 53.803 52.037 0.058 0.000 0.642 149 A CB -0.275 18.756 19.000 0.051 0.000 0.816 149 A HN 0.265 nan 8.150 nan 0.000 0.453 150 Q N -0.792 119.030 119.800 0.038 0.000 2.046 150 Q HA -0.031 4.309 4.340 -0.001 0.000 0.200 150 Q C 2.497 178.513 176.000 0.026 0.000 0.975 150 Q CA 1.371 57.189 55.803 0.026 0.000 0.836 150 Q CB -0.425 28.326 28.738 0.022 0.000 0.896 150 Q HN 0.680 nan 8.270 nan 0.000 0.428 151 A N 1.891 124.736 122.820 0.042 0.000 1.877 151 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 151 A C 1.812 179.419 177.584 0.038 0.000 1.186 151 A CA 1.728 53.796 52.037 0.051 0.000 0.620 151 A CB -0.673 18.377 19.000 0.083 0.000 0.822 151 A HN 0.308 nan 8.150 nan 0.000 0.443 152 N N 0.768 119.487 118.700 0.031 0.000 2.094 152 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 152 N C 1.748 177.211 175.510 -0.079 0.000 1.023 152 N CA 1.730 54.747 53.050 -0.054 0.000 0.857 152 N CB -0.705 37.743 38.487 -0.066 0.000 1.013 152 N HN 0.501 nan 8.380 nan 0.000 0.426 153 A N 0.843 123.641 122.820 -0.036 0.000 2.070 153 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 153 A C 1.593 179.159 177.584 -0.030 0.000 1.159 153 A CA 1.210 53.226 52.037 -0.034 0.000 0.656 153 A CB 0.006 18.997 19.000 -0.015 0.000 0.800 153 A HN 0.129 nan 8.150 nan 0.000 0.453 154 K N -1.062 119.326 120.400 -0.020 0.000 2.373 154 K HA 0.148 4.468 4.320 -0.001 0.000 0.202 154 K C 0.056 176.648 176.600 -0.014 0.000 1.025 154 K CA -0.165 56.114 56.287 -0.012 0.000 1.115 154 K CB -0.919 31.582 32.500 0.001 0.000 0.858 154 K HN 0.366 nan 8.250 nan 0.000 0.525 155 C N 4.732 124.013 119.300 -0.031 0.000 2.627 155 C HA 0.154 4.614 4.460 -0.001 0.000 0.404 155 C C -0.852 174.115 174.990 -0.039 0.000 1.340 155 C CA -1.601 57.402 59.018 -0.026 0.000 1.758 155 C CB 0.396 28.104 27.740 -0.054 0.000 2.501 155 C HN 0.270 nan 8.230 nan 0.000 0.588 156 P HA -0.095 nan 4.420 nan 0.000 0.220 156 P C 1.540 178.813 177.300 -0.044 0.000 1.148 156 P CA 1.330 64.412 63.100 -0.030 0.000 0.803 156 P CB 0.046 31.730 31.700 -0.025 0.000 0.782 157 V N -0.264 119.613 119.914 -0.062 0.000 2.302 157 V HA -0.150 3.970 4.120 -0.001 0.000 0.243 157 V C 2.558 178.628 176.094 -0.040 0.000 1.036 157 V CA 1.174 63.419 62.300 -0.092 0.000 1.020 157 V CB -1.232 30.481 31.823 -0.183 0.000 0.657 157 V HN -0.011 nan 8.190 nan 0.000 0.453 158 L N 0.904 122.082 121.223 -0.075 0.000 2.127 158 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 158 L C 2.062 178.901 176.870 -0.052 0.000 1.089 158 L CA 1.801 56.571 54.840 -0.117 0.000 0.757 158 L CB -0.945 40.883 42.059 -0.384 0.000 0.899 158 L HN 0.362 nan 8.230 nan 0.000 0.434 159 N N -0.927 117.745 118.700 -0.046 0.000 2.550 159 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 159 N C 1.716 177.226 175.510 0.001 0.000 1.110 159 N CA 0.620 53.655 53.050 -0.024 0.000 0.912 159 N CB 0.008 38.479 38.487 -0.026 0.000 0.968 159 N HN 0.399 nan 8.380 nan 0.000 0.448 160 L N 0.482 121.716 121.223 0.019 0.000 2.313 160 L HA 0.129 4.469 4.340 -0.001 0.000 0.214 160 L C 0.586 177.493 176.870 0.062 0.000 1.119 160 L CA 0.279 55.144 54.840 0.040 0.000 0.809 160 L CB -0.018 42.069 42.059 0.048 0.000 0.933 160 L HN -0.003 nan 8.230 nan 0.000 0.449 161 I N 0.801 121.413 120.570 0.071 0.000 2.389 161 I HA -0.089 4.081 4.170 -0.001 0.000 0.295 161 I C 1.547 177.679 176.117 0.025 0.000 1.117 161 I CA 0.188 61.525 61.300 0.061 0.000 1.317 161 I CB 0.620 38.657 38.000 0.061 0.000 1.431 161 I HN 0.208 nan 8.210 nan 0.000 0.521 162 E N 4.655 124.869 120.200 0.024 0.000 2.086 162 E HA -0.221 4.128 4.350 -0.001 0.000 0.200 162 E C 0.367 176.969 176.600 0.003 0.000 1.012 162 E CA 1.272 57.680 56.400 0.012 0.000 0.812 162 E CB 0.320 30.028 29.700 0.013 0.000 0.743 162 E HN 0.538 nan 8.360 nan 0.000 0.453 163 Q N -0.335 119.464 119.800 -0.002 0.000 2.340 163 Q HA 0.149 4.488 4.340 -0.001 0.000 0.259 163 Q C -1.985 174.007 176.000 -0.013 0.000 0.964 163 Q CA -1.954 53.844 55.803 -0.009 0.000 0.900 163 Q CB 1.437 30.168 28.738 -0.012 0.000 1.228 163 Q HN 0.101 nan 8.270 nan 0.000 0.449 164 P HA -0.217 nan 4.420 nan 0.000 0.216 164 P C 0.798 178.086 177.300 -0.020 0.000 1.153 164 P CA 1.499 64.588 63.100 -0.018 0.000 0.858 164 P CB 0.477 32.168 31.700 -0.015 0.000 0.789 165 Q N -0.834 118.955 119.800 -0.019 0.000 2.181 165 Q HA -0.125 4.215 4.340 -0.001 0.000 0.205 165 Q C 2.151 178.134 176.000 -0.029 0.000 0.980 165 Q CA 1.329 57.119 55.803 -0.022 0.000 0.862 165 Q CB -0.571 28.154 28.738 -0.022 0.000 0.905 165 Q HN 0.308 nan 8.270 nan 0.000 0.429 166 R N 0.083 120.563 120.500 -0.033 0.000 2.115 166 R HA 0.045 4.384 4.340 -0.001 0.000 0.226 166 R C 2.118 178.391 176.300 -0.044 0.000 1.100 166 R CA 0.779 56.851 56.100 -0.047 0.000 0.980 166 R CB -0.096 30.172 30.300 -0.053 0.000 0.875 166 R HN 0.237 nan 8.270 nan 0.000 0.445 167 R N 1.102 121.583 120.500 -0.031 0.000 2.096 167 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 167 R C 1.910 178.199 176.300 -0.019 0.000 1.127 167 R CA 1.436 57.516 56.100 -0.032 0.000 0.968 167 R CB -0.152 30.117 30.300 -0.051 0.000 0.861 167 R HN 0.367 nan 8.270 nan 0.000 0.440 168 E N -0.043 120.150 120.200 -0.012 0.000 2.265 168 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 168 E C 1.863 178.485 176.600 0.036 0.000 0.996 168 E CA 1.572 57.979 56.400 0.012 0.000 0.832 168 E CB -0.148 29.554 29.700 0.004 0.000 0.756 168 E HN 0.472 nan 8.360 nan 0.000 0.491 169 T N -0.686 113.875 114.554 0.012 0.000 2.962 169 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 169 T C 1.689 176.471 174.700 0.136 0.000 1.088 169 T CA 0.642 62.744 62.100 0.004 0.000 1.127 169 T CB -0.141 68.676 68.868 -0.085 0.000 0.883 169 T HN 0.119 nan 8.240 nan 0.000 0.493 170 L N -0.117 121.222 121.223 0.194 0.000 2.592 170 L HA 0.444 4.783 4.340 -0.001 0.000 0.227 170 L C 0.346 177.423 176.870 0.346 0.000 1.127 170 L CA -0.031 55.026 54.840 0.360 0.000 0.884 170 L CB -0.138 42.096 42.059 0.292 0.000 1.065 170 L HN 0.271 nan 8.230 nan 0.000 0.457 171 I N 0.944 121.676 120.570 0.270 0.000 2.307 171 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 171 I C 0.665 176.944 176.117 0.270 0.000 1.021 171 I CA -0.240 61.187 61.300 0.211 0.000 1.224 171 I CB 1.369 39.447 38.000 0.130 0.000 1.376 171 I HN -0.045 nan 8.210 nan 0.000 0.470 172 A N 5.413 128.372 122.820 0.232 0.000 2.440 172 A HA 0.594 4.913 4.320 -0.001 0.000 0.251 172 A C 0.402 178.207 177.584 0.369 0.000 1.089 172 A CA -0.456 51.775 52.037 0.323 0.000 0.779 172 A CB 0.125 19.235 19.000 0.184 0.000 1.022 172 A HN 0.702 nan 8.150 nan 0.000 0.492 173 K N 2.789 123.377 120.400 0.312 0.000 2.248 173 K HA 0.447 4.767 4.320 -0.001 0.000 0.281 173 K C 0.235 176.948 176.600 0.190 0.000 1.054 173 K CA -0.429 55.994 56.287 0.227 0.000 0.903 173 K CB 0.371 32.948 32.500 0.129 0.000 1.077 173 K HN 0.961 nan 8.250 nan 0.000 0.474 174 R N 1.042 121.605 120.500 0.105 0.000 2.594 174 R HA 0.525 4.865 4.340 -0.001 0.000 0.272 174 R C 0.233 176.433 176.300 -0.167 0.000 1.074 174 R CA 0.633 56.573 56.100 -0.267 0.000 1.105 174 R CB 0.081 30.197 30.300 -0.306 0.000 1.008 174 R HN 1.096 nan 8.270 nan 0.000 0.472 175 C N 0.170 119.330 119.300 -0.233 0.000 3.263 175 C HA 0.628 5.088 4.460 -0.001 0.000 0.369 175 C C -1.357 173.549 174.990 -0.140 0.000 1.634 175 C CA -0.926 58.014 59.018 -0.130 0.000 1.143 175 C CB 1.037 28.735 27.740 -0.069 0.000 1.910 175 C HN 0.954 nan 8.230 nan 0.000 0.425 176 E N -0.335 119.816 120.200 -0.081 0.000 2.314 176 E HA 0.747 5.096 4.350 -0.001 0.000 0.272 176 E C -1.889 174.692 176.600 -0.033 0.000 0.884 176 E CA -0.485 55.879 56.400 -0.060 0.000 0.753 176 E CB 2.388 32.059 29.700 -0.048 0.000 1.213 176 E HN 0.717 nan 8.360 nan 0.000 0.432 177 V N 4.423 124.326 119.914 -0.017 0.000 2.525 177 V HA 0.226 4.345 4.120 -0.001 0.000 0.299 177 V C -0.774 175.327 176.094 0.012 0.000 1.034 177 V CA -0.583 61.717 62.300 -0.001 0.000 0.863 177 V CB 1.803 33.627 31.823 0.002 0.000 0.999 177 V HN 0.960 nan 8.190 nan 0.000 0.423 178 D N 4.201 124.607 120.400 0.010 0.000 2.708 178 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 178 D C 1.241 177.546 176.300 0.009 0.000 1.146 178 D CA 1.334 55.342 54.000 0.013 0.000 0.662 178 D CB -0.767 40.047 40.800 0.024 0.000 1.059 178 D HN 1.445 nan 8.370 nan 0.000 0.428 179 G N 0.441 109.241 108.800 0.000 0.000 2.258 179 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.274 179 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.274 179 G C 0.208 175.107 174.900 -0.002 0.000 1.021 179 G CA 1.119 46.216 45.100 -0.005 0.000 0.798 179 G HN 0.620 nan 8.290 nan 0.000 0.507 180 K N 0.300 120.702 120.400 0.005 0.000 2.259 180 K HA 0.552 4.872 4.320 -0.001 0.000 0.252 180 K C 0.381 176.980 176.600 -0.003 0.000 0.936 180 K CA -0.497 55.800 56.287 0.017 0.000 0.810 180 K CB 0.954 33.485 32.500 0.050 0.000 1.143 180 K HN 0.025 nan 8.250 nan 0.000 0.427 181 T N 1.976 116.526 114.554 -0.007 0.000 2.867 181 T HA 0.306 4.656 4.350 -0.001 0.000 0.297 181 T C -0.329 174.346 174.700 -0.041 0.000 0.989 181 T CA -0.220 61.841 62.100 -0.064 0.000 1.159 181 T CB 0.803 69.644 68.868 -0.046 0.000 0.928 181 T HN 0.603 nan 8.240 nan 0.000 0.538 182 A N 3.180 125.920 122.820 -0.134 0.000 2.475 182 A HA 0.761 5.081 4.320 -0.001 0.000 0.301 182 A C -1.690 175.791 177.584 -0.170 0.000 1.059 182 A CA -0.894 51.115 52.037 -0.047 0.000 0.710 182 A CB 1.291 20.274 19.000 -0.027 0.000 1.288 182 A HN 0.747 nan 8.150 nan 0.000 0.408 183 Y N 0.214 120.567 120.300 0.088 0.000 2.391 183 Y HA 0.634 5.183 4.550 -0.000 0.000 0.341 183 Y C 0.343 176.293 175.900 0.084 0.000 0.965 183 Y CA -0.484 57.699 58.100 0.138 0.000 1.067 183 Y CB 1.997 40.623 38.460 0.276 0.000 1.199 183 Y HN 0.788 nan 8.280 nan 0.000 0.450 184 R N 3.433 124.064 120.500 0.218 0.000 2.294 184 R HA 0.550 4.890 4.340 -0.001 0.000 0.319 184 R C -2.044 174.396 176.300 0.233 0.000 0.984 184 R CA -0.485 55.683 56.100 0.114 0.000 0.861 184 R CB 0.612 30.932 30.300 0.034 0.000 1.104 184 R HN 0.678 nan 8.270 nan 0.000 0.451 185 F N 4.610 124.572 119.950 0.020 0.000 2.610 185 F HA 0.345 4.871 4.527 -0.001 0.000 0.355 185 F C -1.326 174.572 175.800 0.164 0.000 1.140 185 F CA -0.876 57.197 58.000 0.121 0.000 1.037 185 F CB 1.114 40.229 39.000 0.190 0.000 1.287 185 F HN 0.526 nan 8.300 nan 0.000 0.457 186 D N 6.333 126.574 120.400 -0.266 0.000 2.210 186 D HA 0.422 5.061 4.640 -0.001 0.000 0.249 186 D C -0.091 175.982 176.300 -0.378 0.000 1.078 186 D CA 0.177 54.085 54.000 -0.153 0.000 0.875 186 D CB 2.199 43.025 40.800 0.042 0.000 1.175 186 D HN 0.415 nan 8.370 nan 0.000 0.440 187 I N 2.272 122.779 120.570 -0.105 0.000 2.377 187 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 187 I C 0.383 176.572 176.117 0.120 0.000 0.987 187 I CA -0.726 60.537 61.300 -0.062 0.000 1.185 187 I CB 1.169 39.238 38.000 0.114 0.000 1.341 187 I HN -0.026 nan 8.210 nan 0.000 0.455 188 R N 6.786 127.330 120.500 0.074 0.000 2.312 188 R HA 0.431 4.771 4.340 -0.001 0.000 0.310 188 R C 0.626 177.031 176.300 0.176 0.000 1.064 188 R CA -0.511 55.667 56.100 0.130 0.000 0.983 188 R CB 1.298 31.611 30.300 0.022 0.000 1.139 188 R HN 0.691 nan 8.270 nan 0.000 0.536 189 I N 0.587 121.304 120.570 0.245 0.000 2.264 189 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 189 I C 1.044 177.300 176.117 0.232 0.000 1.111 189 I CA 1.639 63.116 61.300 0.294 0.000 1.382 189 I CB -0.007 38.070 38.000 0.128 0.000 1.060 189 I HN 0.532 nan 8.210 nan 0.000 0.418 190 Q N -0.697 119.181 119.800 0.131 0.000 2.418 190 Q HA 0.475 4.814 4.340 -0.001 0.000 0.282 190 Q C -0.283 175.738 176.000 0.034 0.000 1.044 190 Q CA 0.088 55.936 55.803 0.076 0.000 0.813 190 Q CB 2.404 31.171 28.738 0.049 0.000 1.428 190 Q HN 0.312 nan 8.270 nan 0.000 0.402 191 G N 1.919 110.727 108.800 0.013 0.000 2.527 191 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.227 191 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.227 191 G C -0.652 174.232 174.900 -0.026 0.000 1.291 191 G CA -0.008 45.084 45.100 -0.012 0.000 0.904 191 G HN 0.805 nan 8.290 nan 0.000 0.577 192 E N 1.297 121.472 120.200 -0.041 0.000 2.493 192 E HA 0.385 4.735 4.350 -0.001 0.000 0.255 192 E C 1.335 177.896 176.600 -0.065 0.000 0.999 192 E CA 1.059 57.428 56.400 -0.051 0.000 0.934 192 E CB -0.480 29.186 29.700 -0.056 0.000 0.940 192 E HN 2.474 nan 8.360 nan 0.000 0.473 193 G N 3.734 112.495 108.800 -0.064 0.000 2.136 193 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.242 193 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.242 193 G C 0.090 174.939 174.900 -0.085 0.000 0.989 193 G CA 0.262 45.316 45.100 -0.077 0.000 0.682 193 G HN 0.710 nan 8.290 nan 0.000 0.522 194 E N 1.218 121.377 120.200 -0.069 0.000 2.652 194 E HA 0.219 4.569 4.350 -0.001 0.000 0.255 194 E C 0.652 177.149 176.600 -0.171 0.000 0.952 194 E CA 0.641 56.999 56.400 -0.070 0.000 0.947 194 E CB 0.203 29.888 29.700 -0.026 0.000 0.912 194 E HN 0.273 nan 8.360 nan 0.000 0.489 195 T N 3.246 117.629 114.554 -0.284 0.000 2.919 195 T HA 0.096 4.446 4.350 -0.001 0.000 0.302 195 T C -0.067 174.129 174.700 -0.841 0.000 1.031 195 T CA -0.707 61.080 62.100 -0.522 0.000 1.127 195 T CB 0.993 69.501 68.868 -0.601 0.000 0.952 195 T HN 0.249 nan 8.240 nan 0.000 0.540 196 V N 3.999 123.526 119.914 -0.644 0.000 2.572 196 V HA 0.270 4.390 4.120 -0.001 0.000 0.291 196 V C -0.361 175.160 176.094 -0.955 0.000 1.039 196 V CA 0.106 62.021 62.300 -0.642 0.000 1.055 196 V CB -0.333 31.216 31.823 -0.458 0.000 0.969 196 V HN 0.624 nan 8.190 nan 0.000 0.482 197 F N 4.246 123.957 119.950 -0.398 0.000 2.532 197 F HA 0.717 5.244 4.527 -0.000 0.000 0.321 197 F C -0.237 175.357 175.800 -0.344 0.000 1.089 197 F CA -0.972 56.836 58.000 -0.320 0.000 0.926 197 F CB 1.544 40.463 39.000 -0.135 0.000 1.168 197 F HN 0.251 nan 8.300 nan 0.000 0.459 198 F N 0.542 120.681 119.950 0.316 0.000 2.497 198 F HA 0.507 5.034 4.527 -0.001 0.000 0.331 198 F C -0.238 175.640 175.800 0.130 0.000 1.060 198 F CA -1.029 57.113 58.000 0.236 0.000 0.989 198 F CB 1.207 40.404 39.000 0.330 0.000 1.245 198 F HN 0.263 nan 8.300 nan 0.000 0.486 199 D N 0.884 121.462 120.400 0.296 0.000 2.757 199 D HA 0.560 5.199 4.640 -0.001 0.000 0.249 199 D C -1.250 175.099 176.300 0.082 0.000 1.168 199 D CA -0.220 53.797 54.000 0.028 0.000 0.870 199 D CB 1.149 41.971 40.800 0.038 0.000 1.411 199 D HN 0.283 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.941 119.950 -0.016 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 200 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574