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 1yy8_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLKQSGPG LVQPSQSLSI TcTVSGFSLT NYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGNTDYN TPFTSRLSIN KDNSKSQVFF KMNSLQSNDT AIYYcARALT DATA SEQUENCE YYDYEFAYWG QGTLVTVSAA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKRVEPK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 V N 2.103 121.939 119.914 -0.130 0.000 2.521 2 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 2 V C 0.028 176.061 176.094 -0.100 0.000 1.034 2 V CA 0.387 62.545 62.300 -0.237 0.000 1.045 2 V CB 0.664 31.925 31.823 -0.937 0.000 0.974 2 V HN 0.787 nan 8.190 nan 0.000 0.480 3 Q N 4.297 124.090 119.800 -0.011 0.000 2.418 3 Q HA 0.683 5.023 4.340 -0.000 0.000 0.282 3 Q C -1.915 174.110 176.000 0.042 0.000 1.044 3 Q CA -0.944 54.877 55.803 0.030 0.000 0.813 3 Q CB 2.834 31.580 28.738 0.014 0.000 1.428 3 Q HN 0.482 nan 8.270 nan 0.000 0.402 4 L N 1.589 122.840 121.223 0.046 0.000 2.409 4 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 4 L C -1.020 175.854 176.870 0.007 0.000 0.980 4 L CA -0.276 54.571 54.840 0.012 0.000 0.826 4 L CB 1.860 43.916 42.059 -0.005 0.000 1.268 4 L HN 0.396 nan 8.230 nan 0.000 0.407 5 K N 3.110 123.502 120.400 -0.013 0.000 2.426 5 K HA 0.595 4.915 4.320 -0.000 0.000 0.254 5 K C -1.049 175.553 176.600 0.003 0.000 0.936 5 K CA -0.735 55.552 56.287 0.001 0.000 0.801 5 K CB 2.264 34.762 32.500 -0.004 0.000 1.139 5 K HN 0.512 nan 8.250 nan 0.000 0.424 6 Q N 0.900 120.710 119.800 0.017 0.000 2.226 6 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 6 Q C -0.096 175.925 176.000 0.034 0.000 0.962 6 Q CA -0.899 54.927 55.803 0.039 0.000 0.887 6 Q CB 1.637 30.403 28.738 0.046 0.000 1.282 6 Q HN 0.693 nan 8.270 nan 0.000 0.449 7 S N 0.128 115.859 115.700 0.051 0.000 2.589 7 S HA 0.312 4.782 4.470 -0.000 0.000 0.265 7 S C 0.616 175.219 174.600 0.005 0.000 1.342 7 S CA -0.550 57.668 58.200 0.030 0.000 1.005 7 S CB 0.325 63.551 63.200 0.044 0.000 0.909 7 S HN 0.724 nan 8.310 nan 0.000 0.555 8 G N 1.009 109.800 108.800 -0.015 0.000 2.664 8 G HA2 0.442 4.402 3.960 -0.000 0.000 0.242 8 G HA3 0.442 4.402 3.960 -0.000 0.000 0.242 8 G C -2.141 172.728 174.900 -0.053 0.000 1.225 8 G CA -1.142 43.934 45.100 -0.039 0.000 0.849 8 G HN 0.672 nan 8.290 nan 0.000 0.581 9 P HA 0.509 nan 4.420 nan 0.000 0.274 9 P C 0.121 177.364 177.300 -0.095 0.000 1.246 9 P CA 0.052 63.104 63.100 -0.081 0.000 0.795 9 P CB 1.560 33.206 31.700 -0.090 0.000 1.006 10 G N -0.234 108.515 108.800 -0.086 0.000 2.368 10 G HA2 0.372 4.332 3.960 -0.000 0.000 0.293 10 G HA3 0.372 4.332 3.960 -0.000 0.000 0.293 10 G C -2.154 172.711 174.900 -0.058 0.000 1.467 10 G CA -0.724 44.328 45.100 -0.081 0.000 0.804 10 G HN 0.594 nan 8.290 nan 0.000 0.535 11 L N 0.778 121.981 121.223 -0.033 0.000 2.326 11 L HA 0.805 5.145 4.340 -0.000 0.000 0.278 11 L C -0.007 176.877 176.870 0.023 0.000 1.092 11 L CA -0.647 54.200 54.840 0.011 0.000 0.810 11 L CB 1.454 43.556 42.059 0.072 0.000 1.153 11 L HN 0.825 nan 8.230 nan 0.000 0.439 12 V N 5.274 125.208 119.914 0.033 0.000 2.656 12 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 12 V C -0.719 175.403 176.094 0.048 0.000 1.051 12 V CA -0.665 61.649 62.300 0.023 0.000 0.893 12 V CB 1.995 33.816 31.823 -0.003 0.000 0.999 12 V HN 0.841 nan 8.190 nan 0.000 0.426 13 Q N 5.688 125.511 119.800 0.039 0.000 2.293 13 Q HA 0.393 4.733 4.340 -0.000 0.000 0.251 13 Q C -2.476 173.547 176.000 0.037 0.000 0.930 13 Q CA -1.977 53.853 55.803 0.046 0.000 0.893 13 Q CB 0.899 29.658 28.738 0.035 0.000 1.215 13 Q HN 0.551 nan 8.270 nan 0.000 0.425 14 P HA -0.065 nan 4.420 nan 0.000 0.263 14 P C -0.074 177.240 177.300 0.024 0.000 1.175 14 P CA 0.860 63.983 63.100 0.038 0.000 0.761 14 P CB 0.494 32.217 31.700 0.038 0.000 0.794 15 S N -0.871 114.840 115.700 0.020 0.000 2.691 15 S HA -0.183 4.287 4.470 -0.000 0.000 0.262 15 S C 0.525 175.124 174.600 -0.001 0.000 1.284 15 S CA 1.000 59.205 58.200 0.009 0.000 1.372 15 S CB -1.262 61.942 63.200 0.006 0.000 1.693 15 S HN 0.626 nan 8.310 nan 0.000 0.647 16 Q N 0.414 120.214 119.800 0.001 0.000 2.199 16 Q HA 0.617 4.957 4.340 -0.000 0.000 0.205 16 Q C 0.198 176.183 176.000 -0.025 0.000 1.001 16 Q CA -0.274 55.522 55.803 -0.012 0.000 1.019 16 Q CB 1.156 29.890 28.738 -0.007 0.000 1.132 16 Q HN 0.278 nan 8.270 nan 0.000 0.530 17 S N 0.172 115.847 115.700 -0.041 0.000 2.585 17 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 17 S C -1.109 173.447 174.600 -0.072 0.000 1.241 17 S CA -0.659 57.502 58.200 -0.065 0.000 1.041 17 S CB 0.497 63.650 63.200 -0.079 0.000 0.987 17 S HN 0.354 nan 8.310 nan 0.000 0.512 18 L N 3.889 125.052 121.223 -0.100 0.000 2.322 18 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 18 L C -0.525 176.276 176.870 -0.115 0.000 1.014 18 L CA 0.160 54.931 54.840 -0.115 0.000 0.815 18 L CB 1.607 43.572 42.059 -0.156 0.000 1.247 18 L HN 0.590 nan 8.230 nan 0.000 0.421 19 S N 5.785 121.434 115.700 -0.085 0.000 2.594 19 S HA 0.834 5.304 4.470 -0.000 0.000 0.296 19 S C -1.008 173.584 174.600 -0.014 0.000 1.124 19 S CA -0.540 57.627 58.200 -0.055 0.000 1.011 19 S CB 0.619 63.785 63.200 -0.057 0.000 1.016 19 S HN 0.564 nan 8.310 nan 0.000 0.485 20 I N 3.072 123.659 120.570 0.029 0.000 2.686 20 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 20 I C -0.521 175.697 176.117 0.168 0.000 1.114 20 I CA -0.646 60.692 61.300 0.063 0.000 1.038 20 I CB 2.801 40.806 38.000 0.007 0.000 1.238 20 I HN 0.447 nan 8.210 nan 0.000 0.420 21 T N 3.423 118.100 114.554 0.205 0.000 2.823 21 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 21 T C -1.040 173.776 174.700 0.194 0.000 0.998 21 T CA -0.408 61.818 62.100 0.210 0.000 0.994 21 T CB 1.501 70.484 68.868 0.191 0.000 0.960 21 T HN 0.645 nan 8.240 nan 0.000 0.448 22 c N 4.112 122.808 118.600 0.160 0.000 2.316 22 c HA 0.645 5.215 4.570 -0.000 0.000 0.324 22 c C 0.127 174.181 174.090 -0.060 0.000 1.226 22 c CA -0.326 56.037 56.329 0.057 0.000 1.450 22 c CB -0.819 41.692 42.510 0.001 0.000 2.123 22 c HN 0.928 nan 8.230 nan 0.000 0.454 23 T N 6.005 120.520 114.554 -0.066 0.000 2.749 23 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 23 T C 0.163 174.788 174.700 -0.125 0.000 0.970 23 T CA -0.302 61.736 62.100 -0.104 0.000 0.980 23 T CB 0.989 69.817 68.868 -0.066 0.000 0.924 23 T HN 0.939 nan 8.240 nan 0.000 0.456 24 V N 1.230 121.018 119.914 -0.209 0.000 2.975 24 V HA 1.005 5.125 4.120 -0.000 0.000 0.318 24 V C -0.171 175.721 176.094 -0.337 0.000 1.077 24 V CA -0.881 61.244 62.300 -0.291 0.000 1.000 24 V CB 1.777 33.261 31.823 -0.565 0.000 1.066 24 V HN 0.979 nan 8.190 nan 0.000 0.452 25 S N 0.113 115.639 115.700 -0.291 0.000 2.579 25 S HA 0.818 5.288 4.470 -0.000 0.000 0.272 25 S C 0.505 175.018 174.600 -0.145 0.000 1.141 25 S CA 0.089 58.157 58.200 -0.222 0.000 0.843 25 S CB 1.166 64.297 63.200 -0.115 0.000 1.122 25 S HN 2.755 nan 8.310 nan 0.000 0.468 26 G N 0.202 108.945 108.800 -0.095 0.000 2.176 26 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.253 26 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.253 26 G C -0.170 174.795 174.900 0.110 0.000 0.979 26 G CA 0.649 45.746 45.100 -0.004 0.000 0.641 26 G HN 2.107 nan 8.290 nan 0.000 0.530 27 F N -1.560 118.330 119.950 -0.101 0.000 2.807 27 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 27 F C -0.609 175.198 175.800 0.011 0.000 1.162 27 F CA -0.872 57.102 58.000 -0.043 0.000 0.910 27 F CB 0.918 39.826 39.000 -0.154 0.000 1.314 27 F HN 0.450 nan 8.300 nan 0.000 0.454 28 S N 1.166 116.992 115.700 0.209 0.000 2.525 28 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 28 S C 0.527 175.244 174.600 0.196 0.000 1.152 28 S CA -0.824 57.408 58.200 0.054 0.000 1.072 28 S CB 1.128 64.381 63.200 0.087 0.000 1.027 28 S HN 0.813 nan 8.310 nan 0.000 0.500 29 L N 3.370 124.612 121.223 0.032 0.000 2.362 29 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 29 L C 2.544 179.514 176.870 0.165 0.000 1.134 29 L CA 1.314 56.240 54.840 0.143 0.000 0.807 29 L CB -0.803 41.277 42.059 0.034 0.000 0.927 29 L HN 0.878 nan 8.230 nan 0.000 0.447 30 T N -4.677 109.944 114.554 0.112 0.000 3.085 30 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 30 T C 1.387 176.118 174.700 0.052 0.000 1.127 30 T CA 0.627 62.772 62.100 0.074 0.000 1.103 30 T CB -0.110 68.780 68.868 0.037 0.000 0.921 30 T HN 0.257 nan 8.240 nan 0.000 0.510 31 N N -0.334 118.425 118.700 0.098 0.000 2.197 31 N HA 0.215 4.955 4.740 -0.000 0.000 0.201 31 N C -1.055 174.312 175.510 -0.239 0.000 1.148 31 N CA 0.027 53.027 53.050 -0.083 0.000 0.883 31 N CB 0.697 39.135 38.487 -0.081 0.000 1.012 31 N HN 0.456 nan 8.380 nan 0.000 0.507 32 Y N -0.345 120.091 120.300 0.227 0.000 2.534 32 Y HA 0.556 5.106 4.550 -0.000 0.000 0.345 32 Y C 0.699 176.733 175.900 0.222 0.000 1.031 32 Y CA -1.281 56.946 58.100 0.212 0.000 1.022 32 Y CB 1.606 40.072 38.460 0.010 0.000 1.292 32 Y HN -0.179 nan 8.280 nan 0.000 0.459 33 G N 0.767 109.790 108.800 0.372 0.000 2.507 33 G HA2 0.520 4.480 3.960 -0.000 0.000 0.271 33 G HA3 0.520 4.480 3.960 -0.000 0.000 0.271 33 G C -1.410 173.510 174.900 0.034 0.000 1.189 33 G CA -0.482 44.687 45.100 0.115 0.000 0.859 33 G HN 0.411 nan 8.290 nan 0.000 0.542 34 V N 2.329 122.168 119.914 -0.125 0.000 2.483 34 V HA 0.341 4.461 4.120 -0.000 0.000 0.297 34 V C -0.352 175.577 176.094 -0.274 0.000 1.027 34 V CA -0.766 61.472 62.300 -0.103 0.000 0.855 34 V CB 1.074 32.876 31.823 -0.035 0.000 0.995 34 V HN 0.773 nan 8.190 nan 0.000 0.424 35 H N 2.444 121.291 119.070 -0.371 0.000 2.508 35 H HA 0.428 4.984 4.556 -0.000 0.000 0.344 35 H C -1.423 173.522 175.328 -0.638 0.000 1.192 35 H CA -0.517 55.335 56.048 -0.328 0.000 1.290 35 H CB 1.932 31.550 29.762 -0.240 0.000 1.571 35 H HN 0.551 nan 8.280 nan 0.000 0.555 36 W N 0.682 121.867 121.300 -0.190 0.000 2.739 36 W HA 0.473 5.133 4.660 -0.000 0.000 0.331 36 W C -1.051 175.314 176.519 -0.256 0.000 1.049 36 W CA -0.424 56.786 57.345 -0.225 0.000 1.234 36 W CB 1.656 31.032 29.460 -0.139 0.000 1.404 36 W HN 0.161 nan 8.180 nan 0.000 0.477 37 V N 3.828 123.748 119.914 0.008 0.000 2.808 37 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 37 V C -0.308 175.841 176.094 0.092 0.000 1.099 37 V CA -1.333 61.012 62.300 0.075 0.000 0.920 37 V CB 2.021 33.929 31.823 0.143 0.000 1.014 37 V HN 0.588 nan 8.190 nan 0.000 0.425 38 R N 2.924 123.401 120.500 -0.039 0.000 2.892 38 R HA 0.843 5.183 4.340 -0.000 0.000 0.265 38 R C -0.999 175.263 176.300 -0.064 0.000 1.025 38 R CA -0.920 55.026 56.100 -0.257 0.000 0.982 38 R CB 2.276 32.106 30.300 -0.784 0.000 1.185 38 R HN 0.644 nan 8.270 nan 0.000 0.484 39 Q N 1.761 121.500 119.800 -0.102 0.000 2.337 39 Q HA 0.272 4.612 4.340 -0.000 0.000 0.260 39 Q C -1.386 174.592 176.000 -0.036 0.000 0.982 39 Q CA -0.449 55.358 55.803 0.007 0.000 0.734 39 Q CB 2.112 30.927 28.738 0.128 0.000 1.272 39 Q HN 0.799 nan 8.270 nan 0.000 0.461 40 S N 4.546 120.240 115.700 -0.011 0.000 2.572 40 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 40 S C -2.390 172.224 174.600 0.023 0.000 1.341 40 S CA -0.751 57.455 58.200 0.009 0.000 1.043 40 S CB 0.448 63.670 63.200 0.037 0.000 0.887 40 S HN 0.564 nan 8.310 nan 0.000 0.516 41 P HA 0.057 nan 4.420 nan 0.000 0.258 41 P C 0.774 178.096 177.300 0.036 0.000 1.172 41 P CA 1.180 64.300 63.100 0.033 0.000 0.762 41 P CB -0.130 31.597 31.700 0.045 0.000 0.764 42 G N 1.850 110.669 108.800 0.032 0.000 2.283 42 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 42 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 42 G C 0.171 175.089 174.900 0.031 0.000 1.029 42 G CA 0.133 45.251 45.100 0.030 0.000 0.840 42 G HN 0.493 nan 8.290 nan 0.000 0.505 43 K N -1.055 119.365 120.400 0.032 0.000 2.263 43 K HA 0.732 5.052 4.320 -0.000 0.000 0.249 43 K C 0.929 177.551 176.600 0.038 0.000 1.076 43 K CA -0.232 56.078 56.287 0.037 0.000 0.884 43 K CB 1.054 33.581 32.500 0.045 0.000 1.394 43 K HN 0.283 nan 8.250 nan 0.000 0.476 44 G N 0.193 109.021 108.800 0.047 0.000 2.531 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.281 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.281 44 G C -0.459 174.486 174.900 0.074 0.000 1.382 44 G CA -0.651 44.480 45.100 0.052 0.000 1.045 44 G HN 0.261 nan 8.290 nan 0.000 0.533 45 L N -0.528 120.753 121.223 0.097 0.000 2.360 45 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 45 L C 0.147 177.125 176.870 0.180 0.000 1.057 45 L CA -0.457 54.470 54.840 0.145 0.000 0.803 45 L CB 1.705 43.871 42.059 0.178 0.000 1.207 45 L HN 0.591 nan 8.230 nan 0.000 0.445 46 E N 1.148 121.469 120.200 0.200 0.000 2.274 46 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 46 E C -1.808 174.966 176.600 0.290 0.000 0.891 46 E CA -0.732 55.815 56.400 0.245 0.000 0.784 46 E CB 1.242 31.066 29.700 0.207 0.000 1.225 46 E HN 0.500 nan 8.360 nan 0.000 0.412 47 W N 6.728 128.139 121.300 0.185 0.000 2.266 47 W HA 0.234 4.894 4.660 -0.000 0.000 0.317 47 W C -0.359 176.269 176.519 0.182 0.000 1.310 47 W CA -0.109 57.353 57.345 0.195 0.000 1.207 47 W CB 0.625 30.252 29.460 0.278 0.000 1.199 47 W HN 0.690 nan 8.180 nan 0.000 0.544 48 L N 5.160 126.097 121.223 -0.477 0.000 2.362 48 L HA 0.535 4.875 4.340 -0.000 0.000 0.204 48 L C 1.309 177.738 176.870 -0.736 0.000 1.060 48 L CA 0.603 55.109 54.840 -0.557 0.000 0.827 48 L CB -0.647 41.179 42.059 -0.387 0.000 1.027 48 L HN 0.634 nan 8.230 nan 0.000 0.474 49 G N -0.924 107.265 108.800 -1.019 0.000 2.340 49 G HA2 0.434 4.394 3.960 -0.000 0.000 0.299 49 G HA3 0.434 4.394 3.960 -0.000 0.000 0.299 49 G C -2.185 172.494 174.900 -0.369 0.000 1.291 49 G CA 0.093 44.758 45.100 -0.726 0.000 0.841 49 G HN -0.165 nan 8.290 nan 0.000 0.500 50 V N -0.655 119.127 119.914 -0.220 0.000 3.147 50 V HA 0.793 4.913 4.120 -0.000 0.000 0.299 50 V C -1.727 174.094 176.094 -0.455 0.000 1.302 50 V CA -0.799 61.244 62.300 -0.429 0.000 1.015 50 V CB 1.920 33.127 31.823 -1.026 0.000 1.086 50 V HN 1.226 nan 8.190 nan 0.000 0.437 51 I N 5.358 125.690 120.570 -0.396 0.000 2.410 51 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 51 I C -0.585 175.367 176.117 -0.276 0.000 1.009 51 I CA -0.373 60.792 61.300 -0.226 0.000 1.111 51 I CB 0.915 38.916 38.000 0.003 0.000 1.262 51 I HN 0.819 nan 8.210 nan 0.000 0.443 52 W N 4.727 126.045 121.300 0.030 0.000 1.992 52 W HA 0.240 4.900 4.660 -0.000 0.000 0.360 52 W C 1.794 178.359 176.519 0.077 0.000 1.369 52 W CA -0.376 57.002 57.345 0.055 0.000 1.403 52 W CB 0.235 29.736 29.460 0.068 0.000 1.215 52 W HN 0.437 nan 8.180 nan 0.000 0.643 53 S N 0.945 116.886 115.700 0.401 0.000 2.372 53 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 53 S C 1.839 176.537 174.600 0.163 0.000 1.044 53 S CA 1.850 60.185 58.200 0.226 0.000 1.050 53 S CB -0.934 62.354 63.200 0.146 0.000 0.901 53 S HN 0.782 nan 8.310 nan 0.000 0.447 54 G N -0.582 108.323 108.800 0.175 0.000 2.848 54 G HA2 0.352 4.312 3.960 -0.000 0.000 0.208 54 G HA3 0.352 4.312 3.960 -0.000 0.000 0.208 54 G C 0.976 175.952 174.900 0.126 0.000 1.152 54 G CA 0.594 45.765 45.100 0.118 0.000 0.789 54 G HN 0.871 nan 8.290 nan 0.000 0.531 55 G N -0.493 108.406 108.800 0.164 0.000 2.195 55 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.224 55 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.224 55 G C 0.383 175.374 174.900 0.151 0.000 0.990 55 G CA -0.031 45.151 45.100 0.136 0.000 0.639 55 G HN 0.449 nan 8.290 nan 0.000 0.514 56 N N 1.407 120.235 118.700 0.213 0.000 2.371 56 N HA 0.515 5.255 4.740 -0.000 0.000 0.243 56 N C 0.567 176.224 175.510 0.244 0.000 1.287 56 N CA 1.265 54.450 53.050 0.226 0.000 0.911 56 N CB 0.909 39.552 38.487 0.259 0.000 1.142 56 N HN 0.745 nan 8.380 nan 0.000 0.451 57 T N -2.566 112.053 114.554 0.108 0.000 2.903 57 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 57 T C -1.331 173.253 174.700 -0.193 0.000 1.093 57 T CA -0.991 61.034 62.100 -0.125 0.000 1.002 57 T CB 2.161 70.829 68.868 -0.335 0.000 1.127 57 T HN 0.172 nan 8.240 nan 0.000 0.488 58 D N 0.808 121.045 120.400 -0.271 0.000 2.896 58 D HA 0.436 5.076 4.640 -0.000 0.000 0.241 58 D C -1.411 174.732 176.300 -0.262 0.000 1.188 58 D CA -0.216 53.736 54.000 -0.081 0.000 0.879 58 D CB 1.876 42.934 40.800 0.430 0.000 1.553 58 D HN 0.506 nan 8.370 nan 0.000 0.515 59 Y N 0.538 120.927 120.300 0.148 0.000 2.446 59 Y HA 0.264 4.814 4.550 -0.000 0.000 0.345 59 Y C 0.823 176.826 175.900 0.172 0.000 0.984 59 Y CA -1.117 57.012 58.100 0.048 0.000 1.058 59 Y CB 1.074 39.574 38.460 0.066 0.000 1.220 59 Y HN 0.182 nan 8.280 nan 0.000 0.455 60 N N 0.587 119.475 118.700 0.313 0.000 2.441 60 N HA -0.015 4.725 4.740 -0.000 0.000 0.251 60 N C 0.981 176.748 175.510 0.428 0.000 1.242 60 N CA 0.688 54.025 53.050 0.479 0.000 0.898 60 N CB 1.038 39.858 38.487 0.553 0.000 1.100 60 N HN 0.765 nan 8.380 nan 0.000 0.443 61 T N 3.295 118.034 114.554 0.310 0.000 2.624 61 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 61 T C -0.976 173.742 174.700 0.031 0.000 1.050 61 T CA 1.816 64.017 62.100 0.169 0.000 1.163 61 T CB -0.965 67.981 68.868 0.131 0.000 0.861 61 T HN 0.628 nan 8.240 nan 0.000 0.443 62 P HA 0.025 nan 4.420 nan 0.000 0.225 62 P C 0.542 177.398 177.300 -0.741 0.000 1.148 62 P CA 0.890 63.668 63.100 -0.537 0.000 0.779 62 P CB -0.182 30.986 31.700 -0.887 0.000 0.780 63 F N -3.317 116.661 119.950 0.048 0.000 2.682 63 F HA 0.204 4.731 4.527 -0.000 0.000 0.308 63 F C 1.981 177.737 175.800 -0.073 0.000 1.093 63 F CA 0.032 58.018 58.000 -0.024 0.000 1.244 63 F CB -1.214 37.761 39.000 -0.042 0.000 1.052 63 F HN -0.294 nan 8.300 nan 0.000 0.573 64 T N 0.117 114.756 114.554 0.142 0.000 2.751 64 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 64 T C 2.158 176.880 174.700 0.036 0.000 1.045 64 T CA 2.368 64.555 62.100 0.146 0.000 1.142 64 T CB -0.303 68.654 68.868 0.147 0.000 0.851 64 T HN 0.465 nan 8.240 nan 0.000 0.474 65 S N 0.837 116.530 115.700 -0.011 0.000 2.497 65 S HA 0.064 4.534 4.470 -0.000 0.000 0.218 65 S C 1.663 176.212 174.600 -0.085 0.000 1.023 65 S CA -0.286 57.892 58.200 -0.037 0.000 0.913 65 S CB -0.021 63.166 63.200 -0.022 0.000 0.800 65 S HN 0.718 nan 8.310 nan 0.000 0.505 66 R N 0.044 120.489 120.500 -0.092 0.000 2.432 66 R HA 0.540 4.880 4.340 -0.000 0.000 0.260 66 R C -0.256 175.914 176.300 -0.216 0.000 0.935 66 R CA -0.481 55.551 56.100 -0.114 0.000 1.080 66 R CB -0.157 30.114 30.300 -0.048 0.000 1.155 66 R HN 0.354 nan 8.270 nan 0.000 0.531 67 L N 1.277 122.285 121.223 -0.357 0.000 2.346 67 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 67 L C -0.983 175.366 176.870 -0.868 0.000 1.007 67 L CA -0.427 54.032 54.840 -0.636 0.000 0.818 67 L CB 2.264 43.929 42.059 -0.657 0.000 1.284 67 L HN 0.268 nan 8.230 nan 0.000 0.424 68 S N 4.827 120.085 115.700 -0.737 0.000 2.614 68 S HA 0.715 5.185 4.470 -0.000 0.000 0.275 68 S C -0.992 173.411 174.600 -0.328 0.000 1.161 68 S CA -0.667 57.264 58.200 -0.448 0.000 0.969 68 S CB 0.706 63.755 63.200 -0.252 0.000 1.059 68 S HN 0.517 nan 8.310 nan 0.000 0.482 69 I N 3.317 123.875 120.570 -0.021 0.000 2.404 69 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 69 I C -0.303 175.873 176.117 0.099 0.000 0.992 69 I CA -0.548 60.750 61.300 -0.003 0.000 1.149 69 I CB 1.897 39.962 38.000 0.109 0.000 1.315 69 I HN 0.704 nan 8.210 nan 0.000 0.446 70 N N 4.903 123.687 118.700 0.140 0.000 2.697 70 N HA 0.725 5.465 4.740 -0.000 0.000 0.272 70 N C -1.560 174.114 175.510 0.273 0.000 1.381 70 N CA -1.033 52.140 53.050 0.206 0.000 0.797 70 N CB 2.101 40.717 38.487 0.216 0.000 1.523 70 N HN 0.558 nan 8.380 nan 0.000 0.518 71 K N -1.085 119.474 120.400 0.265 0.000 2.579 71 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 71 K C -2.114 174.616 176.600 0.216 0.000 0.990 71 K CA -0.881 55.495 56.287 0.150 0.000 0.880 71 K CB 1.815 34.337 32.500 0.037 0.000 1.488 71 K HN 0.274 nan 8.250 nan 0.000 0.425 72 D N 0.989 121.474 120.400 0.141 0.000 2.446 72 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 72 D C -0.293 176.030 176.300 0.037 0.000 1.137 72 D CA -0.422 53.667 54.000 0.148 0.000 0.890 72 D CB 0.977 41.925 40.800 0.246 0.000 1.071 72 D HN 0.592 nan 8.370 nan 0.000 0.528 73 N N 1.191 119.912 118.700 0.034 0.000 2.104 73 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 73 N C 1.797 177.301 175.510 -0.010 0.000 1.024 73 N CA 1.416 54.469 53.050 0.006 0.000 0.853 73 N CB -0.029 38.472 38.487 0.022 0.000 1.008 73 N HN 0.539 nan 8.380 nan 0.000 0.424 74 S N 0.417 116.122 115.700 0.009 0.000 2.399 74 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 74 S C 1.510 176.105 174.600 -0.009 0.000 1.022 74 S CA 0.793 58.994 58.200 0.002 0.000 0.983 74 S CB 0.018 63.227 63.200 0.014 0.000 0.803 74 S HN 0.125 nan 8.310 nan 0.000 0.480 75 K N 0.849 121.249 120.400 -0.001 0.000 2.404 75 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 75 K C 0.313 176.876 176.600 -0.062 0.000 1.023 75 K CA 0.421 56.703 56.287 -0.009 0.000 1.094 75 K CB 0.090 32.618 32.500 0.045 0.000 0.841 75 K HN 0.389 nan 8.250 nan 0.000 0.523 76 S N 1.733 117.377 115.700 -0.093 0.000 3.614 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.360 76 S C -0.340 174.147 174.600 -0.189 0.000 1.023 76 S CA 0.779 58.880 58.200 -0.165 0.000 1.114 76 S CB -1.126 61.952 63.200 -0.203 0.000 0.907 76 S HN 0.453 nan 8.310 nan 0.000 0.470 77 Q N -0.207 119.465 119.800 -0.213 0.000 2.337 77 Q HA 0.676 5.016 4.340 -0.000 0.000 0.266 77 Q C -0.567 175.065 176.000 -0.614 0.000 1.023 77 Q CA -0.764 54.802 55.803 -0.394 0.000 0.829 77 Q CB 2.271 30.746 28.738 -0.437 0.000 1.306 77 Q HN 0.217 nan 8.270 nan 0.000 0.449 78 V N 3.024 122.628 119.914 -0.517 0.000 2.495 78 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 78 V C -0.982 174.895 176.094 -0.361 0.000 1.031 78 V CA -0.663 61.446 62.300 -0.319 0.000 0.871 78 V CB 0.935 32.822 31.823 0.108 0.000 0.988 78 V HN 0.590 nan 8.190 nan 0.000 0.432 79 F N 4.562 124.600 119.950 0.146 0.000 2.427 79 F HA 0.577 5.104 4.527 -0.000 0.000 0.346 79 F C -0.404 175.324 175.800 -0.120 0.000 1.120 79 F CA -0.550 57.469 58.000 0.033 0.000 1.033 79 F CB 1.463 40.454 39.000 -0.014 0.000 1.126 79 F HN 0.438 nan 8.300 nan 0.000 0.462 80 F N 4.732 124.482 119.950 -0.334 0.000 2.426 80 F HA 0.542 5.069 4.527 -0.000 0.000 0.348 80 F C -0.701 174.830 175.800 -0.449 0.000 1.124 80 F CA -0.652 56.894 58.000 -0.757 0.000 1.008 80 F CB 0.903 38.847 39.000 -1.759 0.000 1.139 80 F HN 0.384 nan 8.300 nan 0.000 0.452 81 K N 8.141 128.064 120.400 -0.794 0.000 2.507 81 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 81 K C -1.798 174.381 176.600 -0.701 0.000 0.943 81 K CA -0.802 55.162 56.287 -0.538 0.000 0.794 81 K CB 1.814 34.127 32.500 -0.312 0.000 1.188 81 K HN 0.894 nan 8.250 nan 0.000 0.428 82 M N 3.946 123.247 119.600 -0.499 0.000 2.395 82 M HA 0.412 4.892 4.480 -0.000 0.000 0.307 82 M C -1.313 174.875 176.300 -0.187 0.000 1.091 82 M CA -0.670 54.409 55.300 -0.369 0.000 0.919 82 M CB 1.625 34.066 32.600 -0.264 0.000 1.662 82 M HN 0.582 nan 8.290 nan 0.000 0.440 83 N N 1.216 119.831 118.700 -0.141 0.000 2.476 83 N HA 0.349 5.089 4.740 -0.000 0.000 0.276 83 N C -0.611 174.876 175.510 -0.039 0.000 1.204 83 N CA 0.209 53.206 53.050 -0.088 0.000 0.974 83 N CB 1.385 39.817 38.487 -0.092 0.000 1.204 83 N HN 0.856 nan 8.380 nan 0.000 0.543 84 S N -0.652 115.031 115.700 -0.028 0.000 3.336 84 S HA -0.173 4.297 4.470 -0.000 0.000 0.362 84 S C 0.205 174.815 174.600 0.017 0.000 0.941 84 S CA 0.057 58.254 58.200 -0.006 0.000 1.297 84 S CB -1.756 61.439 63.200 -0.008 0.000 0.915 84 S HN 0.401 nan 8.310 nan 0.000 0.527 85 L N 1.325 122.562 121.223 0.023 0.000 2.439 85 L HA 0.342 4.682 4.340 -0.000 0.000 0.269 85 L C 1.003 177.907 176.870 0.056 0.000 1.179 85 L CA 0.542 55.413 54.840 0.053 0.000 0.828 85 L CB 0.336 42.424 42.059 0.048 0.000 1.106 85 L HN 0.647 nan 8.230 nan 0.000 0.467 86 Q N 0.829 120.674 119.800 0.075 0.000 2.496 86 Q HA 0.332 4.672 4.340 -0.000 0.000 0.286 86 Q C 0.967 177.018 176.000 0.084 0.000 1.103 86 Q CA -0.642 55.201 55.803 0.067 0.000 0.813 86 Q CB 1.733 30.506 28.738 0.059 0.000 1.444 86 Q HN 0.554 nan 8.270 nan 0.000 0.443 87 S N 1.122 116.869 115.700 0.078 0.000 2.380 87 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 87 S C 1.406 176.065 174.600 0.098 0.000 1.043 87 S CA 1.662 59.916 58.200 0.089 0.000 1.038 87 S CB -0.135 63.111 63.200 0.078 0.000 0.872 87 S HN 0.517 nan 8.310 nan 0.000 0.456 88 N N 1.527 120.282 118.700 0.092 0.000 2.247 88 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 88 N C 0.767 176.356 175.510 0.131 0.000 1.009 88 N CA 1.121 54.231 53.050 0.099 0.000 0.872 88 N CB -0.387 38.154 38.487 0.090 0.000 0.980 88 N HN 0.442 nan 8.380 nan 0.000 0.436 89 D N -0.661 119.832 120.400 0.155 0.000 2.340 89 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 89 D C -0.070 176.375 176.300 0.242 0.000 1.039 89 D CA 0.238 54.371 54.000 0.221 0.000 0.866 89 D CB -0.013 40.930 40.800 0.239 0.000 0.913 89 D HN 0.062 nan 8.370 nan 0.000 0.523 90 T N 1.504 116.160 114.554 0.169 0.000 2.853 90 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 90 T C 0.240 175.018 174.700 0.129 0.000 0.978 90 T CA 0.067 62.260 62.100 0.154 0.000 1.152 90 T CB 0.951 69.889 68.868 0.117 0.000 0.914 90 T HN 0.179 nan 8.240 nan 0.000 0.539 91 A N 3.687 126.595 122.820 0.147 0.000 2.469 91 A HA 0.582 4.902 4.320 -0.000 0.000 0.293 91 A C -1.521 176.063 177.584 0.000 0.000 1.029 91 A CA -0.900 51.139 52.037 0.003 0.000 0.623 91 A CB 0.625 19.518 19.000 -0.180 0.000 1.343 91 A HN 0.699 nan 8.150 nan 0.000 0.455 92 I N 1.090 121.573 120.570 -0.146 0.000 2.331 92 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 92 I C -1.192 174.692 176.117 -0.388 0.000 0.998 92 I CA -0.262 60.905 61.300 -0.222 0.000 1.267 92 I CB 0.895 38.701 38.000 -0.322 0.000 1.386 92 I HN 0.555 nan 8.210 nan 0.000 0.476 93 Y N 5.852 125.946 120.300 -0.343 0.000 2.341 93 Y HA 0.483 5.033 4.550 -0.000 0.000 0.337 93 Y C -0.628 175.081 175.900 -0.318 0.000 1.014 93 Y CA -0.480 57.464 58.100 -0.260 0.000 1.111 93 Y CB 1.146 39.460 38.460 -0.244 0.000 1.194 93 Y HN 0.319 nan 8.280 nan 0.000 0.462 94 Y N 1.353 121.692 120.300 0.065 0.000 2.485 94 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 94 Y C -0.009 175.647 175.900 -0.407 0.000 0.998 94 Y CA -1.438 56.642 58.100 -0.034 0.000 1.059 94 Y CB 1.435 40.005 38.460 0.183 0.000 1.234 94 Y HN 0.709 nan 8.280 nan 0.000 0.461 95 c N 0.604 118.873 118.600 -0.553 0.000 2.399 95 c HA 1.041 5.611 4.570 -0.000 0.000 0.348 95 c C -0.037 173.634 174.090 -0.698 0.000 1.183 95 c CA -0.792 54.810 56.329 -1.213 0.000 2.023 95 c CB 0.493 42.091 42.510 -1.519 0.000 2.361 95 c HN 1.048 nan 8.230 nan 0.000 0.521 96 A N 1.793 124.146 122.820 -0.779 0.000 2.612 96 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 96 A C -1.089 176.201 177.584 -0.490 0.000 1.075 96 A CA -0.606 50.954 52.037 -0.794 0.000 0.680 96 A CB 1.414 19.441 19.000 -1.622 0.000 1.279 96 A HN 1.031 nan 8.150 nan 0.000 0.411 97 R N 0.588 120.887 120.500 -0.334 0.000 2.670 97 R HA 0.721 5.061 4.340 -0.000 0.000 0.289 97 R C -0.131 176.133 176.300 -0.060 0.000 0.965 97 R CA -0.140 55.855 56.100 -0.175 0.000 0.899 97 R CB 1.998 32.056 30.300 -0.404 0.000 1.173 97 R HN 1.154 nan 8.270 nan 0.000 0.456 98 A N 2.682 125.495 122.820 -0.012 0.000 2.246 98 A HA 0.198 4.518 4.320 -0.000 0.000 0.291 98 A C 0.695 178.240 177.584 -0.066 0.000 1.103 98 A CA -0.504 51.484 52.037 -0.082 0.000 0.844 98 A CB 0.405 19.292 19.000 -0.188 0.000 1.136 98 A HN 0.701 nan 8.150 nan 0.000 0.500 99 L N 0.137 121.295 121.223 -0.108 0.000 2.141 99 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 99 L C 1.465 178.357 176.870 0.037 0.000 1.094 99 L CA 2.602 57.414 54.840 -0.047 0.000 0.763 99 L CB -0.692 41.307 42.059 -0.100 0.000 0.908 99 L HN 0.943 nan 8.230 nan 0.000 0.437 100 T N -5.317 109.198 114.554 -0.066 0.000 2.916 100 T HA 0.259 4.609 4.350 -0.000 0.000 0.292 100 T C 0.838 175.479 174.700 -0.098 0.000 1.055 100 T CA -0.105 61.938 62.100 -0.096 0.000 1.009 100 T CB 0.812 69.389 68.868 -0.485 0.000 1.118 100 T HN 0.234 nan 8.240 nan 0.000 0.497 101 Y N 0.962 121.199 120.300 -0.105 0.000 2.241 101 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 101 Y C 1.690 177.677 175.900 0.146 0.000 1.166 101 Y CA 1.282 59.353 58.100 -0.049 0.000 1.203 101 Y CB -1.037 37.302 38.460 -0.201 0.000 0.977 101 Y HN 0.798 nan 8.280 nan 0.000 0.529 102 Y N -1.824 118.217 120.300 -0.432 0.000 2.458 102 Y HA 0.406 4.956 4.550 -0.000 0.000 0.256 102 Y C 0.553 176.430 175.900 -0.039 0.000 1.159 102 Y CA -0.948 56.990 58.100 -0.270 0.000 1.261 102 Y CB -0.262 37.813 38.460 -0.642 0.000 1.119 102 Y HN 0.029 nan 8.280 nan 0.000 0.524 103 D N -0.225 119.841 120.400 -0.557 0.000 2.539 103 D HA 0.168 4.808 4.640 -0.000 0.000 0.276 103 D C -0.808 175.299 176.300 -0.321 0.000 1.206 103 D CA -0.421 53.403 54.000 -0.295 0.000 1.081 103 D CB 0.786 41.287 40.800 -0.500 0.000 1.142 103 D HN 0.165 nan 8.370 nan 0.000 0.595 104 Y N -0.904 119.156 120.300 -0.401 0.000 2.738 104 Y HA 0.214 4.764 4.550 -0.000 0.000 0.249 104 Y C -0.463 174.661 175.900 -1.293 0.000 1.157 104 Y CA -0.393 57.196 58.100 -0.852 0.000 1.189 104 Y CB 0.424 38.513 38.460 -0.619 0.000 1.262 104 Y HN 0.045 nan 8.280 nan 0.000 0.554 105 E N 0.814 120.615 120.200 -0.664 0.000 1.996 105 E HA 0.223 4.573 4.350 -0.000 0.000 0.280 105 E C -1.038 175.273 176.600 -0.481 0.000 1.092 105 E CA -0.202 55.892 56.400 -0.510 0.000 0.862 105 E CB -0.154 29.384 29.700 -0.270 0.000 1.066 105 E HN 0.190 nan 8.360 nan 0.000 0.396 106 F N 2.121 121.972 119.950 -0.165 0.000 2.541 106 F HA 0.176 4.703 4.527 -0.000 0.000 0.347 106 F C 1.384 177.110 175.800 -0.123 0.000 1.242 106 F CA -0.641 57.185 58.000 -0.291 0.000 1.123 106 F CB 0.466 39.140 39.000 -0.542 0.000 1.354 106 F HN 0.619 nan 8.300 nan 0.000 0.621 107 A N 3.120 125.864 122.820 -0.126 0.000 2.072 107 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 107 A C -0.123 177.141 177.584 -0.533 0.000 1.156 107 A CA 0.619 52.443 52.037 -0.355 0.000 0.701 107 A CB -0.144 18.494 19.000 -0.604 0.000 0.816 107 A HN 0.616 nan 8.150 nan 0.000 0.458 108 Y N -2.090 118.184 120.300 -0.043 0.000 2.361 108 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 108 Y C -0.935 174.880 175.900 -0.143 0.000 0.965 108 Y CA -0.984 57.099 58.100 -0.029 0.000 1.091 108 Y CB 1.264 39.636 38.460 -0.146 0.000 1.182 108 Y HN 0.265 nan 8.280 nan 0.000 0.450 109 W N 0.921 122.231 121.300 0.017 0.000 2.864 109 W HA 0.711 5.371 4.660 -0.000 0.000 0.343 109 W C 0.307 176.816 176.519 -0.017 0.000 1.109 109 W CA -1.276 56.028 57.345 -0.068 0.000 1.192 109 W CB 1.445 30.799 29.460 -0.177 0.000 1.426 109 W HN 0.685 nan 8.180 nan 0.000 0.529 110 G N 0.518 109.446 108.800 0.213 0.000 2.616 110 G HA2 0.321 4.281 3.960 -0.000 0.000 0.268 110 G HA3 0.321 4.281 3.960 -0.000 0.000 0.268 110 G C 0.051 175.111 174.900 0.266 0.000 1.213 110 G CA -0.460 44.733 45.100 0.155 0.000 0.926 110 G HN 0.513 nan 8.290 nan 0.000 0.523 111 Q N -0.531 119.372 119.800 0.172 0.000 2.444 111 Q HA 0.388 4.728 4.340 -0.000 0.000 0.206 111 Q C 1.099 177.193 176.000 0.156 0.000 0.948 111 Q CA 0.285 56.189 55.803 0.168 0.000 0.946 111 Q CB -0.253 28.532 28.738 0.078 0.000 1.027 111 Q HN 1.354 nan 8.270 nan 0.000 0.513 112 G N -0.380 108.482 108.800 0.105 0.000 2.716 112 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G C -0.667 174.129 174.900 -0.173 0.000 1.337 112 G CA -0.425 44.493 45.100 -0.302 0.000 0.829 112 G HN 0.117 nan 8.290 nan 0.000 0.599 113 T N 1.803 116.248 114.554 -0.181 0.000 2.906 113 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 113 T C 0.003 174.673 174.700 -0.050 0.000 1.002 113 T CA -0.427 61.630 62.100 -0.073 0.000 0.988 113 T CB 1.424 70.283 68.868 -0.016 0.000 0.972 113 T HN 1.043 nan 8.240 nan 0.000 0.447 114 L N 5.943 127.130 121.223 -0.060 0.000 2.315 114 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 114 L C -0.701 176.163 176.870 -0.010 0.000 1.089 114 L CA 0.100 54.921 54.840 -0.033 0.000 0.833 114 L CB 0.216 42.239 42.059 -0.060 0.000 1.170 114 L HN 0.400 nan 8.230 nan 0.000 0.442 115 V N 4.420 124.369 119.914 0.058 0.000 2.417 115 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 115 V C 0.212 176.338 176.094 0.053 0.000 1.024 115 V CA -0.512 61.804 62.300 0.027 0.000 0.861 115 V CB 1.612 33.423 31.823 -0.020 0.000 0.985 115 V HN 0.806 nan 8.190 nan 0.000 0.436 116 T N 4.378 118.937 114.554 0.009 0.000 2.779 116 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 116 T C -0.321 174.419 174.700 0.066 0.000 0.987 116 T CA -0.337 61.779 62.100 0.027 0.000 0.966 116 T CB 1.549 70.377 68.868 -0.067 0.000 0.933 116 T HN 0.342 nan 8.240 nan 0.000 0.442 117 V N 3.446 123.421 119.914 0.102 0.000 2.328 117 V HA 0.713 4.833 4.120 -0.000 0.000 0.278 117 V C 0.108 176.286 176.094 0.140 0.000 1.021 117 V CA -0.245 62.118 62.300 0.106 0.000 0.838 117 V CB 1.068 32.950 31.823 0.098 0.000 0.999 117 V HN 0.921 nan 8.190 nan 0.000 0.447 118 S N 2.947 118.744 115.700 0.162 0.000 2.547 118 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 118 S C 0.676 175.364 174.600 0.146 0.000 1.150 118 S CA 0.260 58.574 58.200 0.189 0.000 0.850 118 S CB 2.002 65.423 63.200 0.367 0.000 1.118 118 S HN 0.851 nan 8.310 nan 0.000 0.461 119 A N 1.995 124.868 122.820 0.088 0.000 2.119 119 A HA 0.586 4.906 4.320 -0.000 0.000 0.216 119 A C 1.324 178.932 177.584 0.040 0.000 1.152 119 A CA 1.092 53.161 52.037 0.053 0.000 0.708 119 A CB -0.991 18.023 19.000 0.022 0.000 0.805 119 A HN 1.282 nan 8.150 nan 0.000 0.460 120 A N 0.363 123.194 122.820 0.019 0.000 2.325 120 A HA 0.425 4.745 4.320 -0.000 0.000 0.283 120 A C 0.898 178.519 177.584 0.062 0.000 1.211 120 A CA 0.610 52.606 52.037 -0.069 0.000 0.850 120 A CB -0.369 18.373 19.000 -0.429 0.000 1.122 120 A HN 1.232 nan 8.150 nan 0.000 0.515 121 S N -2.322 113.412 115.700 0.056 0.000 2.638 121 S HA 0.656 5.126 4.470 -0.000 0.000 0.302 121 S C -0.261 174.498 174.600 0.265 0.000 1.096 121 S CA -0.335 57.947 58.200 0.137 0.000 0.953 121 S CB 1.211 64.454 63.200 0.072 0.000 1.107 121 S HN 0.768 nan 8.310 nan 0.000 0.503 122 T N 1.935 116.635 114.554 0.243 0.000 2.907 122 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 122 T C -0.286 174.573 174.700 0.266 0.000 1.017 122 T CA -0.212 62.066 62.100 0.296 0.000 1.118 122 T CB 0.279 69.261 68.868 0.189 0.000 0.948 122 T HN 0.662 nan 8.240 nan 0.000 0.531 123 K N 1.383 121.987 120.400 0.341 0.000 2.535 123 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 123 K C 0.035 176.775 176.600 0.233 0.000 0.948 123 K CA -0.696 55.736 56.287 0.241 0.000 0.796 123 K CB 1.448 34.059 32.500 0.185 0.000 1.216 123 K HN 0.764 nan 8.250 nan 0.000 0.432 124 G N 3.921 112.830 108.800 0.182 0.000 2.527 124 G HA2 0.310 4.270 3.960 -0.000 0.000 0.248 124 G HA3 0.310 4.270 3.960 -0.000 0.000 0.248 124 G C -2.381 172.537 174.900 0.030 0.000 1.231 124 G CA -0.896 44.286 45.100 0.137 0.000 0.838 124 G HN 0.446 nan 8.290 nan 0.000 0.570 125 P HA 0.316 nan 4.420 nan 0.000 0.278 125 P C -0.538 176.704 177.300 -0.097 0.000 1.266 125 P CA -0.473 62.606 63.100 -0.034 0.000 0.807 125 P CB 1.637 33.257 31.700 -0.133 0.000 1.094 126 S N -0.397 115.206 115.700 -0.163 0.000 2.509 126 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 126 S C -0.344 173.879 174.600 -0.629 0.000 1.118 126 S CA -0.603 57.355 58.200 -0.403 0.000 1.074 126 S CB 1.018 63.954 63.200 -0.439 0.000 1.038 126 S HN 0.208 nan 8.310 nan 0.000 0.498 127 V N 3.992 123.490 119.914 -0.694 0.000 2.407 127 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 127 V C -1.269 174.498 176.094 -0.545 0.000 1.018 127 V CA -0.583 61.413 62.300 -0.506 0.000 0.842 127 V CB 0.471 32.142 31.823 -0.254 0.000 0.996 127 V HN 0.722 nan 8.190 nan 0.000 0.426 128 F N 5.890 125.863 119.950 0.038 0.000 2.522 128 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 128 F C -2.142 173.694 175.800 0.060 0.000 1.077 128 F CA -2.987 55.039 58.000 0.044 0.000 0.944 128 F CB 1.887 40.914 39.000 0.045 0.000 1.175 128 F HN 0.267 nan 8.300 nan 0.000 0.468 129 P HA 0.275 nan 4.420 nan 0.000 0.279 129 P C -1.021 176.388 177.300 0.181 0.000 1.239 129 P CA -0.190 63.028 63.100 0.196 0.000 0.789 129 P CB 1.495 33.292 31.700 0.162 0.000 0.933 130 L N 2.453 123.784 121.223 0.179 0.000 2.313 130 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 130 L C 0.660 177.599 176.870 0.115 0.000 1.028 130 L CA -0.755 54.168 54.840 0.138 0.000 0.871 130 L CB 0.973 43.120 42.059 0.147 0.000 1.242 130 L HN 0.383 nan 8.230 nan 0.000 0.434 131 A N 5.859 128.733 122.820 0.090 0.000 2.331 131 A HA 0.754 5.074 4.320 -0.000 0.000 0.283 131 A C -2.112 175.498 177.584 0.044 0.000 1.142 131 A CA -1.102 50.979 52.037 0.073 0.000 0.812 131 A CB 0.201 19.242 19.000 0.069 0.000 1.074 131 A HN 0.409 nan 8.150 nan 0.000 0.497 132 P HA 0.528 nan 4.420 nan 0.000 0.289 132 P C -0.273 177.036 177.300 0.016 0.000 1.299 132 P CA -0.069 63.037 63.100 0.010 0.000 0.766 132 P CB 1.210 32.903 31.700 -0.011 0.000 1.226 133 S N -2.733 112.972 115.700 0.009 0.000 2.671 133 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 133 S C 1.105 175.709 174.600 0.007 0.000 1.166 133 S CA -0.413 57.794 58.200 0.012 0.000 0.868 133 S CB -0.101 63.107 63.200 0.013 0.000 1.190 133 S HN 0.268 nan 8.310 nan 0.000 0.494 134 S N 1.701 117.406 115.700 0.008 0.000 2.374 134 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 134 S C 1.252 175.854 174.600 0.003 0.000 1.037 134 S CA 1.729 59.933 58.200 0.006 0.000 1.024 134 S CB -0.571 62.633 63.200 0.006 0.000 0.861 134 S HN 0.771 nan 8.310 nan 0.000 0.456 135 K N 1.404 121.806 120.400 0.003 0.000 3.006 135 K HA 0.345 4.665 4.320 -0.000 0.000 0.262 135 K C 0.098 176.698 176.600 -0.000 0.000 1.289 135 K CA 0.109 56.396 56.287 0.001 0.000 1.245 135 K CB 0.323 32.824 32.500 0.001 0.000 1.614 135 K HN 0.144 nan 8.250 nan 0.000 0.322 136 S N -0.215 115.484 115.700 -0.003 0.000 2.752 136 S HA 0.054 4.524 4.470 -0.000 0.000 0.242 136 S C -0.668 173.924 174.600 -0.013 0.000 0.914 136 S CA -0.400 57.796 58.200 -0.007 0.000 1.427 136 S CB 0.342 63.538 63.200 -0.006 0.000 1.244 136 S HN 0.367 nan 8.310 nan 0.000 0.655 137 T N 2.243 116.791 114.554 -0.010 0.000 3.145 137 T HA 0.307 4.657 4.350 -0.000 0.000 0.348 137 T C -0.253 174.440 174.700 -0.011 0.000 1.299 137 T CA 0.053 62.146 62.100 -0.013 0.000 1.037 137 T CB 0.827 69.690 68.868 -0.008 0.000 1.122 137 T HN 0.188 nan 8.240 nan 0.000 0.600 138 S N 3.164 118.856 115.700 -0.014 0.000 2.700 138 S HA 0.406 4.876 4.470 -0.000 0.000 0.321 138 S C 1.368 175.961 174.600 -0.011 0.000 1.161 138 S CA 0.002 58.195 58.200 -0.011 0.000 1.078 138 S CB -0.904 62.290 63.200 -0.010 0.000 1.302 138 S HN 1.029 nan 8.310 nan 0.000 0.540 139 G N 3.344 112.140 108.800 -0.008 0.000 2.359 139 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.298 139 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.298 139 G C 1.121 176.016 174.900 -0.009 0.000 1.030 139 G CA 0.321 45.417 45.100 -0.007 0.000 1.149 139 G HN 2.030 nan 8.290 nan 0.000 0.512 140 G N -1.510 107.285 108.800 -0.008 0.000 2.212 140 G HA2 0.045 4.005 3.960 -0.000 0.000 0.266 140 G HA3 0.045 4.005 3.960 -0.000 0.000 0.266 140 G C 0.830 175.721 174.900 -0.016 0.000 0.978 140 G CA 1.555 46.650 45.100 -0.009 0.000 0.632 140 G HN 2.675 nan 8.290 nan 0.000 0.537 141 T N -1.760 112.780 114.554 -0.023 0.000 2.823 141 T HA 0.869 5.219 4.350 -0.000 0.000 0.279 141 T C -0.126 174.546 174.700 -0.047 0.000 0.998 141 T CA 0.458 62.536 62.100 -0.038 0.000 0.994 141 T CB 2.306 71.150 68.868 -0.041 0.000 0.960 141 T HN 1.714 nan 8.240 nan 0.000 0.448 142 A N 2.010 124.787 122.820 -0.072 0.000 2.355 142 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 142 A C 0.058 177.573 177.584 -0.116 0.000 1.117 142 A CA -0.932 51.058 52.037 -0.078 0.000 0.785 142 A CB 1.081 20.038 19.000 -0.072 0.000 1.254 142 A HN 1.465 nan 8.150 nan 0.000 0.453 143 A N 1.235 124.002 122.820 -0.087 0.000 2.317 143 A HA 0.783 5.103 4.320 -0.000 0.000 0.327 143 A C -0.569 176.957 177.584 -0.097 0.000 1.178 143 A CA -0.377 51.600 52.037 -0.099 0.000 0.817 143 A CB 0.324 19.300 19.000 -0.041 0.000 1.189 143 A HN 1.945 nan 8.150 nan 0.000 0.489 144 L N -0.433 120.702 121.223 -0.147 0.000 2.479 144 L HA 1.083 5.423 4.340 -0.000 0.000 0.255 144 L C -0.019 176.827 176.870 -0.040 0.000 1.026 144 L CA 0.025 54.818 54.840 -0.078 0.000 0.842 144 L CB 1.342 43.335 42.059 -0.110 0.000 1.444 144 L HN 1.324 nan 8.230 nan 0.000 0.409 145 G N -1.342 107.563 108.800 0.175 0.000 2.490 145 G HA2 0.572 4.532 3.960 -0.000 0.000 0.308 145 G HA3 0.572 4.532 3.960 -0.000 0.000 0.308 145 G C -1.989 173.192 174.900 0.469 0.000 1.286 145 G CA -0.244 45.102 45.100 0.410 0.000 0.825 145 G HN 0.837 nan 8.290 nan 0.000 0.479 146 c N -0.599 118.258 118.600 0.428 0.000 2.698 146 c HA 0.738 5.308 4.570 -0.000 0.000 0.309 146 c C -0.713 173.496 174.090 0.199 0.000 1.186 146 c CA -0.556 55.910 56.329 0.229 0.000 1.474 146 c CB 0.919 43.465 42.510 0.061 0.000 2.020 146 c HN 0.795 nan 8.230 nan 0.000 0.474 147 L N 4.046 125.373 121.223 0.174 0.000 2.280 147 L HA 0.713 5.053 4.340 -0.000 0.000 0.287 147 L C -0.693 176.239 176.870 0.104 0.000 1.023 147 L CA 0.102 55.052 54.840 0.183 0.000 0.819 147 L CB 1.198 43.409 42.059 0.254 0.000 1.212 147 L HN 0.511 nan 8.230 nan 0.000 0.420 148 V N 5.855 125.832 119.914 0.105 0.000 2.294 148 V HA 0.451 4.571 4.120 -0.000 0.000 0.272 148 V C 0.060 176.276 176.094 0.203 0.000 1.027 148 V CA -0.595 61.734 62.300 0.048 0.000 0.823 148 V CB 0.780 32.599 31.823 -0.007 0.000 1.030 148 V HN 0.771 nan 8.190 nan 0.000 0.457 149 K N 2.950 123.432 120.400 0.136 0.000 2.259 149 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 149 K C -0.681 176.024 176.600 0.174 0.000 0.942 149 K CA -0.547 55.857 56.287 0.194 0.000 0.816 149 K CB 1.207 33.849 32.500 0.236 0.000 1.155 149 K HN 0.593 nan 8.250 nan 0.000 0.428 150 D N 2.058 122.527 120.400 0.114 0.000 2.760 150 D HA -0.214 4.426 4.640 -0.000 0.000 0.244 150 D C -1.254 175.105 176.300 0.098 0.000 1.123 150 D CA 1.264 55.299 54.000 0.058 0.000 0.719 150 D CB -1.462 39.383 40.800 0.076 0.000 1.045 150 D HN 0.501 nan 8.370 nan 0.000 0.426 151 Y N -1.607 118.711 120.300 0.030 0.000 2.602 151 Y HA 0.819 5.369 4.550 -0.000 0.000 0.342 151 Y C -0.956 175.055 175.900 0.185 0.000 1.029 151 Y CA -1.772 56.292 58.100 -0.060 0.000 1.080 151 Y CB 1.645 39.846 38.460 -0.430 0.000 1.284 151 Y HN -0.036 nan 8.280 nan 0.000 0.485 152 F N 3.163 123.220 119.950 0.178 0.000 2.654 152 F HA 0.616 5.143 4.527 -0.000 0.000 0.314 152 F C -3.012 173.031 175.800 0.404 0.000 1.116 152 F CA -1.872 56.295 58.000 0.280 0.000 1.017 152 F CB 2.326 41.412 39.000 0.143 0.000 1.285 152 F HN 0.461 nan 8.300 nan 0.000 0.448 153 P HA 0.241 nan 4.420 nan 0.000 0.332 153 P C -0.942 176.329 177.300 -0.047 0.000 1.298 153 P CA -0.180 62.412 63.100 -0.846 0.000 0.755 153 P CB 1.166 32.317 31.700 -0.914 0.000 1.465 154 E N 0.031 120.086 120.200 -0.242 0.000 2.371 154 E HA 0.278 4.628 4.350 -0.000 0.000 0.257 154 E C -1.850 174.717 176.600 -0.056 0.000 1.134 154 E CA -1.118 55.206 56.400 -0.127 0.000 0.919 154 E CB 0.089 29.556 29.700 -0.389 0.000 1.025 154 E HN 0.417 nan 8.360 nan 0.000 0.438 155 P HA 0.373 nan 4.420 nan 0.000 0.293 155 P C -0.972 176.341 177.300 0.021 0.000 1.305 155 P CA -0.627 62.471 63.100 -0.003 0.000 0.874 155 P CB 1.513 33.184 31.700 -0.047 0.000 1.288 156 V N -0.313 119.558 119.914 -0.071 0.000 2.680 156 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 156 V C 0.020 176.051 176.094 -0.105 0.000 1.052 156 V CA -0.285 61.915 62.300 -0.167 0.000 0.908 156 V CB 2.105 33.642 31.823 -0.478 0.000 1.001 156 V HN 0.564 nan 8.190 nan 0.000 0.431 157 T N 3.663 118.158 114.554 -0.098 0.000 2.829 157 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 157 T C -0.679 173.967 174.700 -0.090 0.000 0.990 157 T CA -0.360 61.697 62.100 -0.072 0.000 1.028 157 T CB 1.507 70.336 68.868 -0.064 0.000 0.951 157 T HN 0.384 nan 8.240 nan 0.000 0.460 158 V N 3.308 123.182 119.914 -0.067 0.000 2.525 158 V HA 0.677 4.797 4.120 -0.000 0.000 0.299 158 V C -0.167 175.885 176.094 -0.069 0.000 1.034 158 V CA -0.836 61.403 62.300 -0.100 0.000 0.863 158 V CB 1.762 33.549 31.823 -0.059 0.000 0.999 158 V HN 1.076 nan 8.190 nan 0.000 0.423 159 S N 2.694 118.307 115.700 -0.144 0.000 2.671 159 S HA 0.851 5.321 4.470 -0.000 0.000 0.299 159 S C -1.681 172.794 174.600 -0.208 0.000 1.116 159 S CA -0.826 57.345 58.200 -0.048 0.000 0.912 159 S CB 2.020 65.209 63.200 -0.019 0.000 1.130 159 S HN 0.500 nan 8.310 nan 0.000 0.501 160 W N 0.711 122.019 121.300 0.014 0.000 2.702 160 W HA 0.549 5.209 4.660 -0.000 0.000 0.331 160 W C -0.274 176.267 176.519 0.037 0.000 1.049 160 W CA -0.240 57.129 57.345 0.040 0.000 1.230 160 W CB 0.811 30.305 29.460 0.058 0.000 1.408 160 W HN 0.825 nan 8.180 nan 0.000 0.492 161 N N 1.872 120.701 118.700 0.215 0.000 2.705 161 N HA -0.235 4.505 4.740 -0.000 0.000 0.255 161 N C 0.138 175.686 175.510 0.063 0.000 1.008 161 N CA 1.565 54.688 53.050 0.123 0.000 0.742 161 N CB -1.703 36.870 38.487 0.143 0.000 0.906 161 N HN 0.536 nan 8.380 nan 0.000 0.541 162 S N -2.645 113.068 115.700 0.021 0.000 3.533 162 S HA -0.153 4.317 4.470 -0.000 0.000 0.347 162 S C 1.442 176.053 174.600 0.019 0.000 1.101 162 S CA 1.870 60.072 58.200 0.002 0.000 1.009 162 S CB -1.494 61.703 63.200 -0.004 0.000 0.916 162 S HN 1.630 nan 8.310 nan 0.000 0.496 163 G N -0.510 108.318 108.800 0.046 0.000 2.234 163 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.235 163 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.235 163 G C 0.869 175.805 174.900 0.059 0.000 0.997 163 G CA 0.845 45.974 45.100 0.048 0.000 0.623 163 G HN 1.647 nan 8.290 nan 0.000 0.514 164 A N -0.737 122.120 122.820 0.063 0.000 2.014 164 A HA 0.555 4.875 4.320 -0.000 0.000 0.218 164 A C 1.198 178.827 177.584 0.075 0.000 1.163 164 A CA 1.696 53.766 52.037 0.056 0.000 0.652 164 A CB 0.021 19.046 19.000 0.043 0.000 0.808 164 A HN 1.264 nan 8.150 nan 0.000 0.449 165 L N 1.116 122.414 121.223 0.125 0.000 2.276 165 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 165 L C 0.935 177.867 176.870 0.103 0.000 1.024 165 L CA 0.857 55.774 54.840 0.129 0.000 0.826 165 L CB 1.164 43.351 42.059 0.214 0.000 1.211 165 L HN 0.303 nan 8.230 nan 0.000 0.422 166 T N -0.833 113.741 114.554 0.034 0.000 3.028 166 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 166 T C 0.846 175.506 174.700 -0.066 0.000 0.979 166 T CA 0.436 62.537 62.100 0.002 0.000 1.004 166 T CB -0.183 68.688 68.868 0.005 0.000 1.120 166 T HN 0.479 nan 8.240 nan 0.000 0.482 167 S N 1.168 116.828 115.700 -0.065 0.000 2.546 167 S HA 0.415 4.885 4.470 -0.000 0.000 0.290 167 S C 1.605 176.104 174.600 -0.169 0.000 1.262 167 S CA 0.754 58.893 58.200 -0.101 0.000 1.083 167 S CB -0.699 62.462 63.200 -0.065 0.000 0.859 167 S HN 1.479 nan 8.310 nan 0.000 0.495 168 G N 3.060 111.721 108.800 -0.232 0.000 2.159 168 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 168 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 168 G C 0.088 174.714 174.900 -0.457 0.000 0.977 168 G CA 0.093 45.002 45.100 -0.317 0.000 0.652 168 G HN 1.006 nan 8.290 nan 0.000 0.531 169 V N 2.326 121.985 119.914 -0.425 0.000 2.530 169 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 169 V C 0.169 175.994 176.094 -0.450 0.000 1.048 169 V CA -0.420 61.650 62.300 -0.383 0.000 0.997 169 V CB 1.304 33.016 31.823 -0.184 0.000 0.987 169 V HN 0.350 nan 8.190 nan 0.000 0.477 170 H N 2.308 121.274 119.070 -0.172 0.000 2.906 170 H HA 0.390 4.946 4.556 -0.000 0.000 0.324 170 H C -0.408 174.714 175.328 -0.343 0.000 0.973 170 H CA -0.421 55.432 56.048 -0.325 0.000 1.321 170 H CB 1.927 31.414 29.762 -0.458 0.000 1.535 170 H HN 0.543 nan 8.280 nan 0.000 0.518 171 T N 5.193 119.662 114.554 -0.142 0.000 2.756 171 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 171 T C 0.333 174.952 174.700 -0.135 0.000 0.985 171 T CA -0.459 61.633 62.100 -0.013 0.000 0.955 171 T CB 0.109 69.023 68.868 0.077 0.000 0.930 171 T HN 0.165 nan 8.240 nan 0.000 0.451 172 F N 3.386 123.407 119.950 0.118 0.000 2.380 172 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 172 F C -1.667 174.183 175.800 0.083 0.000 1.136 172 F CA -2.355 55.697 58.000 0.087 0.000 1.171 172 F CB -0.013 39.035 39.000 0.080 0.000 1.230 172 F HN 0.322 nan 8.300 nan 0.000 0.554 173 P HA 0.156 nan 4.420 nan 0.000 0.268 173 P C -0.942 176.480 177.300 0.202 0.000 1.205 173 P CA -0.151 63.053 63.100 0.173 0.000 0.771 173 P CB 0.518 32.305 31.700 0.146 0.000 0.858 174 A N 2.750 125.674 122.820 0.174 0.000 2.366 174 A HA 0.488 4.808 4.320 -0.000 0.000 0.249 174 A C 0.072 177.796 177.584 0.234 0.000 1.084 174 A CA -0.202 51.966 52.037 0.218 0.000 0.794 174 A CB 0.059 19.181 19.000 0.203 0.000 1.034 174 A HN 0.462 nan 8.150 nan 0.000 0.491 175 V N -0.186 119.870 119.914 0.237 0.000 2.769 175 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 175 V C -0.492 175.686 176.094 0.139 0.000 1.061 175 V CA -1.047 61.361 62.300 0.178 0.000 0.931 175 V CB 1.370 33.246 31.823 0.088 0.000 1.010 175 V HN 0.889 nan 8.190 nan 0.000 0.433 176 L N 3.849 125.076 121.223 0.008 0.000 2.276 176 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 176 L C 0.319 177.079 176.870 -0.183 0.000 1.061 176 L CA 0.479 55.134 54.840 -0.307 0.000 0.807 176 L CB 0.933 42.782 42.059 -0.351 0.000 1.177 176 L HN 0.916 nan 8.230 nan 0.000 0.429 177 Q N 1.847 121.525 119.800 -0.203 0.000 2.256 177 Q HA 0.234 4.574 4.340 -0.000 0.000 0.232 177 Q C 1.237 177.160 176.000 -0.128 0.000 0.965 177 Q CA 0.253 55.983 55.803 -0.121 0.000 0.908 177 Q CB 0.957 29.640 28.738 -0.092 0.000 1.209 177 Q HN 0.814 nan 8.270 nan 0.000 0.489 178 S N -0.508 115.139 115.700 -0.087 0.000 2.465 178 S HA -0.180 4.290 4.470 -0.000 0.000 0.241 178 S C 1.693 176.236 174.600 -0.095 0.000 1.000 178 S CA 1.334 59.486 58.200 -0.080 0.000 0.964 178 S CB -0.382 62.785 63.200 -0.055 0.000 0.763 178 S HN 0.663 nan 8.310 nan 0.000 0.512 179 S N 0.534 116.172 115.700 -0.102 0.000 2.555 179 S HA 0.344 4.814 4.470 -0.000 0.000 0.230 179 S C 1.706 176.209 174.600 -0.161 0.000 0.978 179 S CA 0.574 58.709 58.200 -0.108 0.000 0.934 179 S CB -0.932 62.217 63.200 -0.086 0.000 0.766 179 S HN 1.557 nan 8.310 nan 0.000 0.533 180 G N 0.491 109.171 108.800 -0.201 0.000 2.159 180 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 180 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 180 G C -0.146 174.551 174.900 -0.339 0.000 0.977 180 G CA 0.386 45.315 45.100 -0.285 0.000 0.652 180 G HN 0.552 nan 8.290 nan 0.000 0.531 181 L N -0.608 120.456 121.223 -0.265 0.000 2.334 181 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 181 L C 0.464 177.132 176.870 -0.337 0.000 1.013 181 L CA -1.556 53.167 54.840 -0.195 0.000 0.816 181 L CB 1.190 43.189 42.059 -0.100 0.000 1.278 181 L HN 0.068 nan 8.230 nan 0.000 0.431 182 Y N 0.245 120.332 120.300 -0.355 0.000 2.326 182 Y HA 0.430 4.980 4.550 -0.000 0.000 0.324 182 Y C 0.595 176.210 175.900 -0.475 0.000 1.291 182 Y CA 0.091 57.886 58.100 -0.509 0.000 1.348 182 Y CB 1.698 39.661 38.460 -0.828 0.000 1.294 182 Y HN 0.472 nan 8.280 nan 0.000 0.525 183 S N 2.314 118.023 115.700 0.016 0.000 2.566 183 S HA 0.658 5.128 4.470 -0.000 0.000 0.273 183 S C -1.893 172.848 174.600 0.236 0.000 1.157 183 S CA -0.710 57.577 58.200 0.146 0.000 0.938 183 S CB 0.687 63.943 63.200 0.094 0.000 1.087 183 S HN 0.680 nan 8.310 nan 0.000 0.474 184 L N 3.830 125.233 121.223 0.299 0.000 2.434 184 L HA 0.889 5.229 4.340 -0.000 0.000 0.260 184 L C -0.848 176.163 176.870 0.235 0.000 0.983 184 L CA -0.351 54.651 54.840 0.270 0.000 0.820 184 L CB 2.176 44.419 42.059 0.306 0.000 1.361 184 L HN 0.801 nan 8.230 nan 0.000 0.410 185 S N 1.664 117.524 115.700 0.266 0.000 2.536 185 S HA 0.765 5.235 4.470 -0.000 0.000 0.298 185 S C -0.784 174.079 174.600 0.440 0.000 1.083 185 S CA -0.610 57.764 58.200 0.290 0.000 0.995 185 S CB 1.830 65.144 63.200 0.189 0.000 1.058 185 S HN 0.673 nan 8.310 nan 0.000 0.488 186 S N 1.172 117.116 115.700 0.406 0.000 2.557 186 S HA 0.742 5.212 4.470 -0.000 0.000 0.291 186 S C -0.612 174.285 174.600 0.494 0.000 1.116 186 S CA -0.422 58.049 58.200 0.452 0.000 0.992 186 S CB 0.723 64.183 63.200 0.433 0.000 1.028 186 S HN 1.599 nan 8.310 nan 0.000 0.484 187 V N 2.054 122.167 119.914 0.332 0.000 3.126 187 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 187 V C -0.719 175.216 176.094 -0.265 0.000 1.138 187 V CA -0.725 61.635 62.300 0.100 0.000 1.034 187 V CB 1.495 33.442 31.823 0.206 0.000 1.075 187 V HN 0.831 nan 8.190 nan 0.000 0.442 188 V N 1.179 120.820 119.914 -0.456 0.000 3.000 188 V HA 0.764 4.884 4.120 -0.000 0.000 0.300 188 V C -0.338 175.513 176.094 -0.405 0.000 1.251 188 V CA 0.555 62.518 62.300 -0.562 0.000 0.972 188 V CB 2.595 33.826 31.823 -0.987 0.000 1.065 188 V HN 1.556 nan 8.190 nan 0.000 0.431 189 T N 3.342 117.718 114.554 -0.296 0.000 2.859 189 T HA 0.870 5.220 4.350 -0.000 0.000 0.281 189 T C -0.408 174.143 174.700 -0.248 0.000 1.005 189 T CA -0.161 61.804 62.100 -0.224 0.000 1.025 189 T CB 1.477 70.271 68.868 -0.123 0.000 0.977 189 T HN 1.737 nan 8.240 nan 0.000 0.458 190 V N -1.359 118.408 119.914 -0.245 0.000 3.181 190 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 190 V C -3.321 172.700 176.094 -0.121 0.000 1.214 190 V CA -3.258 58.916 62.300 -0.210 0.000 1.053 190 V CB 1.518 33.109 31.823 -0.386 0.000 1.069 190 V HN 0.665 nan 8.190 nan 0.000 0.441 191 P HA 0.242 nan 4.420 nan 0.000 0.271 191 P C 0.968 178.262 177.300 -0.011 0.000 1.220 191 P CA 0.433 63.521 63.100 -0.021 0.000 0.768 191 P CB 1.102 32.807 31.700 0.007 0.000 0.848 192 S N 1.715 117.406 115.700 -0.014 0.000 2.400 192 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 192 S C 1.762 176.378 174.600 0.026 0.000 1.025 192 S CA 1.582 59.781 58.200 -0.002 0.000 0.993 192 S CB -1.332 61.865 63.200 -0.005 0.000 0.808 192 S HN 0.519 nan 8.310 nan 0.000 0.478 193 S N 2.143 117.860 115.700 0.027 0.000 2.481 193 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 193 S C 1.855 176.488 174.600 0.057 0.000 0.996 193 S CA 0.830 59.052 58.200 0.035 0.000 0.942 193 S CB -0.789 62.426 63.200 0.025 0.000 0.768 193 S HN 0.785 nan 8.310 nan 0.000 0.520 194 S N 1.491 117.240 115.700 0.082 0.000 2.527 194 S HA 0.214 4.684 4.470 -0.000 0.000 0.222 194 S C 1.643 176.359 174.600 0.193 0.000 0.985 194 S CA 0.035 58.312 58.200 0.128 0.000 0.921 194 S CB -0.789 62.519 63.200 0.180 0.000 0.772 194 S HN 0.525 nan 8.310 nan 0.000 0.529 195 L N 1.010 122.341 121.223 0.179 0.000 2.191 195 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 195 L C 2.675 179.624 176.870 0.131 0.000 1.103 195 L CA 1.224 56.184 54.840 0.201 0.000 0.769 195 L CB -0.743 41.385 42.059 0.115 0.000 0.908 195 L HN 0.575 nan 8.230 nan 0.000 0.438 196 G N -1.458 107.392 108.800 0.085 0.000 2.744 196 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.211 196 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.211 196 G C 1.510 176.431 174.900 0.035 0.000 1.146 196 G CA 0.891 46.023 45.100 0.054 0.000 0.787 196 G HN 0.418 nan 8.290 nan 0.000 0.534 197 T N -4.130 110.443 114.554 0.032 0.000 2.985 197 T HA 0.309 4.659 4.350 -0.000 0.000 0.254 197 T C 0.744 175.426 174.700 -0.031 0.000 1.021 197 T CA -0.104 61.999 62.100 0.005 0.000 0.957 197 T CB 0.647 69.520 68.868 0.008 0.000 1.047 197 T HN 0.029 nan 8.240 nan 0.000 0.511 198 Q N 2.487 122.252 119.800 -0.058 0.000 2.348 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.271 198 Q C -0.722 175.077 176.000 -0.334 0.000 1.067 198 Q CA -0.231 55.444 55.803 -0.213 0.000 0.839 198 Q CB 2.309 30.871 28.738 -0.293 0.000 1.354 198 Q HN 0.557 nan 8.270 nan 0.000 0.447 199 T N -0.624 113.696 114.554 -0.390 0.000 2.902 199 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 199 T C -0.696 173.684 174.700 -0.534 0.000 1.009 199 T CA -0.388 61.541 62.100 -0.285 0.000 1.051 199 T CB 0.672 69.465 68.868 -0.124 0.000 0.999 199 T HN 0.337 nan 8.240 nan 0.000 0.474 200 Y N 0.866 121.244 120.300 0.131 0.000 2.338 200 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 200 Y C -0.126 175.925 175.900 0.252 0.000 0.968 200 Y CA -1.416 56.825 58.100 0.237 0.000 1.123 200 Y CB 1.587 40.197 38.460 0.251 0.000 1.165 200 Y HN 0.589 nan 8.280 nan 0.000 0.452 201 I N 3.799 124.569 120.570 0.333 0.000 2.499 201 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 201 I C -0.685 175.274 176.117 -0.264 0.000 1.048 201 I CA -0.973 60.361 61.300 0.058 0.000 1.062 201 I CB 1.541 39.537 38.000 -0.007 0.000 1.238 201 I HN 0.673 nan 8.210 nan 0.000 0.426 202 c N 2.882 121.088 118.600 -0.656 0.000 2.307 202 c HA 0.518 5.087 4.570 -0.000 0.000 0.340 202 c C 0.013 173.767 174.090 -0.560 0.000 1.275 202 c CA -0.862 54.750 56.329 -1.195 0.000 1.811 202 c CB -0.832 40.816 42.510 -1.438 0.000 2.372 202 c HN 0.759 nan 8.230 nan 0.000 0.531 203 N N 2.254 120.685 118.700 -0.448 0.000 2.469 203 N HA 0.452 5.192 4.740 -0.000 0.000 0.239 203 N C -0.228 175.142 175.510 -0.232 0.000 1.053 203 N CA -0.332 52.566 53.050 -0.253 0.000 0.937 203 N CB 1.473 39.860 38.487 -0.166 0.000 1.163 203 N HN 0.854 nan 8.380 nan 0.000 0.509 204 V N 1.122 120.914 119.914 -0.204 0.000 2.630 204 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 204 V C -0.721 175.296 176.094 -0.130 0.000 1.046 204 V CA -0.607 61.588 62.300 -0.176 0.000 0.934 204 V CB 1.890 33.597 31.823 -0.193 0.000 1.003 204 V HN 0.640 nan 8.190 nan 0.000 0.451 205 N N 2.742 121.373 118.700 -0.114 0.000 2.480 205 N HA 0.333 5.073 4.740 -0.000 0.000 0.289 205 N C -1.400 174.074 175.510 -0.060 0.000 1.073 205 N CA -0.423 52.578 53.050 -0.081 0.000 0.885 205 N CB 1.315 39.756 38.487 -0.077 0.000 1.421 205 N HN 1.020 nan 8.380 nan 0.000 0.503 206 H N 3.423 122.398 119.070 -0.158 0.000 2.700 206 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 206 H C 0.347 175.618 175.328 -0.095 0.000 1.222 206 H CA -0.254 55.693 56.048 -0.167 0.000 1.254 206 H CB 0.864 30.514 29.762 -0.186 0.000 1.413 206 H HN 0.506 nan 8.280 nan 0.000 0.507 207 K N 3.586 123.824 120.400 -0.271 0.000 2.103 207 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 207 K C -1.035 175.374 176.600 -0.318 0.000 1.048 207 K CA 1.447 57.592 56.287 -0.237 0.000 0.930 207 K CB -0.454 31.950 32.500 -0.159 0.000 0.716 207 K HN 0.489 nan 8.250 nan 0.000 0.444 208 P HA -0.176 nan 4.420 nan 0.000 0.217 208 P C 0.745 177.893 177.300 -0.254 0.000 1.148 208 P CA 1.598 64.463 63.100 -0.392 0.000 0.828 208 P CB 0.114 31.536 31.700 -0.463 0.000 0.783 209 S N -3.371 112.154 115.700 -0.292 0.000 2.554 209 S HA 0.127 4.597 4.470 -0.000 0.000 0.226 209 S C 0.538 175.128 174.600 -0.017 0.000 0.980 209 S CA -0.424 57.768 58.200 -0.013 0.000 0.939 209 S CB -0.996 62.331 63.200 0.211 0.000 0.832 209 S HN 0.012 nan 8.310 nan 0.000 0.486 210 N N 1.629 120.282 118.700 -0.079 0.000 2.714 210 N HA -0.114 4.626 4.740 -0.000 0.000 0.252 210 N C -1.160 174.339 175.510 -0.018 0.000 1.014 210 N CA 1.262 54.282 53.050 -0.050 0.000 0.735 210 N CB -1.526 36.940 38.487 -0.036 0.000 0.924 210 N HN 0.511 nan 8.380 nan 0.000 0.540 211 T N 1.314 115.868 114.554 0.001 0.000 2.772 211 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 211 T C 0.303 174.995 174.700 -0.013 0.000 0.994 211 T CA -0.470 61.639 62.100 0.015 0.000 0.951 211 T CB 1.782 70.688 68.868 0.064 0.000 0.933 211 T HN 0.018 nan 8.240 nan 0.000 0.447 212 K N 2.489 122.870 120.400 -0.032 0.000 2.376 212 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 212 K C -1.258 175.307 176.600 -0.059 0.000 0.939 212 K CA -0.851 55.405 56.287 -0.051 0.000 0.809 212 K CB 2.424 34.895 32.500 -0.049 0.000 1.121 212 K HN 0.274 nan 8.250 nan 0.000 0.425 213 V N 2.489 122.354 119.914 -0.083 0.000 2.686 213 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 213 V C -1.257 174.770 176.094 -0.111 0.000 1.065 213 V CA -0.979 61.267 62.300 -0.090 0.000 0.894 213 V CB 2.168 33.928 31.823 -0.104 0.000 1.004 213 V HN 0.706 nan 8.190 nan 0.000 0.424 214 D N 3.498 123.841 120.400 -0.095 0.000 2.392 214 D HA 0.418 5.058 4.640 -0.000 0.000 0.228 214 D C -0.334 175.910 176.300 -0.092 0.000 1.074 214 D CA -0.457 53.478 54.000 -0.108 0.000 0.838 214 D CB 2.034 42.786 40.800 -0.080 0.000 1.067 214 D HN 0.378 nan 8.370 nan 0.000 0.511 215 K N 1.909 122.236 120.400 -0.121 0.000 2.265 215 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 215 K C -0.416 176.165 176.600 -0.032 0.000 0.994 215 K CA -0.815 55.428 56.287 -0.072 0.000 0.860 215 K CB 0.958 33.410 32.500 -0.081 0.000 1.099 215 K HN 0.097 nan 8.250 nan 0.000 0.448 216 R N 2.832 123.343 120.500 0.019 0.000 2.390 216 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 216 R C -1.348 175.022 176.300 0.118 0.000 1.070 216 R CA -0.360 55.782 56.100 0.071 0.000 1.014 216 R CB 0.847 31.182 30.300 0.057 0.000 1.007 216 R HN 0.380 nan 8.270 nan 0.000 0.466 217 V N 4.888 124.920 119.914 0.197 0.000 2.407 217 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 217 V C -0.431 175.790 176.094 0.213 0.000 1.018 217 V CA -0.568 61.863 62.300 0.218 0.000 0.842 217 V CB 1.380 33.392 31.823 0.315 0.000 0.996 217 V HN 0.876 nan 8.190 nan 0.000 0.426 218 E N 5.488 125.779 120.200 0.152 0.000 2.369 218 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 218 E C -2.671 173.987 176.600 0.097 0.000 0.909 218 E CA -1.968 54.511 56.400 0.130 0.000 0.775 218 E CB 2.816 32.578 29.700 0.103 0.000 1.270 218 E HN 0.449 nan 8.360 nan 0.000 0.445 219 P HA 0.046 nan 4.420 nan 0.000 0.274 219 P C -0.213 177.118 177.300 0.051 0.000 1.231 219 P CA -0.028 63.107 63.100 0.058 0.000 0.790 219 P CB 1.590 33.318 31.700 0.047 0.000 0.951 220 K N 0.566 120.992 120.400 0.043 0.000 2.128 220 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 220 K C 0.513 177.130 176.600 0.029 0.000 1.050 220 K CA 0.777 57.086 56.287 0.037 0.000 0.966 220 K CB 0.276 32.795 32.500 0.032 0.000 0.759 220 K HN 0.419 nan 8.250 nan 0.000 0.454 221 S N 0.000 115.715 115.700 0.026 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 221 S CA 0.000 58.212 58.200 0.021 0.000 1.107 221 S CB 0.000 63.210 63.200 0.016 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517