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 2f9p_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 4.388 124.314 119.914 0.020 0.000 2.439 17 V HA 0.677 4.797 4.120 -0.000 0.000 0.282 17 V C 1.195 177.298 176.094 0.015 0.000 1.039 17 V CA 0.494 62.806 62.300 0.021 0.000 0.913 17 V CB 1.184 33.019 31.823 0.020 0.000 0.983 17 V HN 1.135 nan 8.190 nan 0.000 0.460 18 G N 3.471 112.282 108.800 0.018 0.000 2.153 18 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.252 18 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.252 18 G C 0.454 175.369 174.900 0.024 0.000 0.994 18 G CA 0.332 45.443 45.100 0.017 0.000 0.698 18 G HN 1.301 nan 8.290 nan 0.000 0.521 19 G N -1.136 107.681 108.800 0.028 0.000 3.039 19 G HA2 0.812 4.772 3.960 -0.000 0.000 0.159 19 G HA3 0.812 4.772 3.960 -0.000 0.000 0.159 19 G C -0.141 174.789 174.900 0.051 0.000 1.284 19 G CA 0.496 45.624 45.100 0.047 0.000 0.996 19 G HN 1.040 nan 8.290 nan 0.000 0.592 20 Q N -0.660 119.177 119.800 0.061 0.000 2.626 20 Q HA 0.401 4.741 4.340 -0.000 0.000 0.300 20 Q C -1.185 174.835 176.000 0.033 0.000 0.988 20 Q CA -0.796 55.037 55.803 0.050 0.000 0.761 20 Q CB 1.513 30.289 28.738 0.063 0.000 1.494 20 Q HN 0.582 nan 8.270 nan 0.000 0.439 21 E N 0.308 120.520 120.200 0.020 0.000 2.392 21 E HA 0.387 4.736 4.350 -0.000 0.000 0.264 21 E C -0.794 175.806 176.600 -0.000 0.000 1.024 21 E CA 0.010 56.407 56.400 -0.006 0.000 0.903 21 E CB 0.793 30.494 29.700 0.001 0.000 0.963 21 E HN 0.592 nan 8.360 nan 0.000 0.432 22 A N 5.389 128.196 122.820 -0.021 0.000 2.327 22 A HA 0.421 4.741 4.320 -0.000 0.000 0.283 22 A C -2.321 175.221 177.584 -0.069 0.000 1.127 22 A CA -1.437 50.612 52.037 0.021 0.000 0.810 22 A CB 0.462 19.542 19.000 0.134 0.000 1.066 22 A HN 0.513 nan 8.150 nan 0.000 0.492 23 P HA 0.180 nan 4.420 nan 0.000 0.272 23 P C 0.555 177.743 177.300 -0.187 0.000 1.223 23 P CA -0.279 62.732 63.100 -0.147 0.000 0.784 23 P CB 0.532 32.122 31.700 -0.184 0.000 0.923 24 R N 0.774 121.189 120.500 -0.142 0.000 2.127 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 24 R C 1.758 177.940 176.300 -0.197 0.000 1.134 24 R CA 1.939 57.956 56.100 -0.139 0.000 0.975 24 R CB -0.661 29.591 30.300 -0.079 0.000 0.865 24 R HN 0.568 nan 8.270 nan 0.000 0.447 25 S N 0.073 115.639 115.700 -0.224 0.000 2.603 25 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 25 S C 0.442 174.780 174.600 -0.436 0.000 0.967 25 S CA 0.125 58.169 58.200 -0.260 0.000 0.920 25 S CB 0.179 63.262 63.200 -0.195 0.000 0.773 25 S HN -0.031 nan 8.310 nan 0.000 0.529 26 K N 0.878 120.913 120.400 -0.609 0.000 2.118 26 K HA 0.265 4.585 4.320 -0.000 0.000 0.254 26 K C -0.661 175.258 176.600 -1.135 0.000 0.961 26 K CA -0.771 54.835 56.287 -1.135 0.000 0.876 26 K CB 0.667 32.208 32.500 -1.599 0.000 1.077 26 K HN 0.524 nan 8.250 nan 0.000 0.440 27 W N 1.159 121.844 121.300 -1.024 0.000 5.820 27 W HA -0.121 4.539 4.660 -0.000 0.000 0.415 27 W C -1.507 174.195 176.519 -1.362 0.000 1.627 27 W CA -0.504 55.944 57.345 -1.494 0.000 0.991 27 W CB -1.714 27.227 29.460 -0.864 0.000 2.842 27 W HN 0.519 nan 8.180 nan 0.000 1.416 28 P HA -0.161 nan 4.420 nan 0.000 0.230 28 P C 1.078 178.105 177.300 -0.455 0.000 1.158 28 P CA 2.122 64.788 63.100 -0.723 0.000 0.769 28 P CB -0.171 31.032 31.700 -0.827 0.000 0.807 29 W N -0.514 120.706 121.300 -0.133 0.000 3.278 29 W HA 0.416 5.076 4.660 -0.000 0.000 0.308 29 W C 0.596 177.116 176.519 0.002 0.000 1.253 29 W CA -0.685 56.630 57.345 -0.049 0.000 1.759 29 W CB -1.442 28.006 29.460 -0.020 0.000 1.093 29 W HN -0.155 nan 8.180 nan 0.000 0.648 30 Q N 3.035 122.839 119.800 0.006 0.000 2.313 30 Q HA 0.339 4.679 4.340 -0.000 0.000 0.266 30 Q C -0.201 175.900 176.000 0.168 0.000 0.989 30 Q CA -0.122 55.739 55.803 0.096 0.000 0.890 30 Q CB 1.176 29.841 28.738 -0.121 0.000 1.200 30 Q HN 0.255 nan 8.270 nan 0.000 0.396 31 V N 0.711 120.762 119.914 0.228 0.000 3.001 31 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 31 V C -0.804 175.479 176.094 0.315 0.000 1.099 31 V CA -0.626 61.810 62.300 0.228 0.000 0.989 31 V CB 2.049 33.948 31.823 0.126 0.000 1.040 31 V HN 0.749 nan 8.190 nan 0.000 0.434 32 S N 2.842 118.644 115.700 0.170 0.000 2.473 32 S HA 0.745 5.215 4.470 -0.000 0.000 0.307 32 S C -0.748 173.802 174.600 -0.084 0.000 1.094 32 S CA -0.766 57.478 58.200 0.073 0.000 1.070 32 S CB 0.791 63.792 63.200 -0.333 0.000 1.019 32 S HN 0.821 nan 8.310 nan 0.000 0.480 33 L N 4.897 125.944 121.223 -0.294 0.000 2.325 33 L HA 0.679 5.019 4.340 -0.000 0.000 0.279 33 L C 0.210 176.892 176.870 -0.314 0.000 1.054 33 L CA -1.018 53.581 54.840 -0.402 0.000 0.804 33 L CB 1.012 42.583 42.059 -0.814 0.000 1.200 33 L HN 0.533 nan 8.230 nan 0.000 0.436 34 R N 2.114 122.692 120.500 0.131 0.000 2.670 34 R HA 0.633 4.973 4.340 -0.000 0.000 0.289 34 R C -0.986 175.697 176.300 0.638 0.000 0.965 34 R CA -0.778 55.565 56.100 0.405 0.000 0.899 34 R CB 2.604 33.124 30.300 0.366 0.000 1.173 34 R HN 0.394 nan 8.270 nan 0.000 0.456 35 V N 2.100 122.294 119.914 0.467 0.000 2.715 35 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 35 V C -0.255 175.788 176.094 -0.085 0.000 1.054 35 V CA -1.115 61.263 62.300 0.130 0.000 0.928 35 V CB 1.940 33.594 31.823 -0.281 0.000 1.007 35 V HN 0.750 nan 8.190 nan 0.000 0.437 36 R N 5.598 125.890 120.500 -0.347 0.000 2.370 36 R HA 0.269 4.609 4.340 -0.000 0.000 0.309 36 R C -0.210 175.758 176.300 -0.553 0.000 1.059 36 R CA -0.017 55.561 56.100 -0.871 0.000 0.981 36 R CB -0.139 29.661 30.300 -0.834 0.000 0.972 36 R HN 0.823 nan 8.270 nan 0.000 0.437 37 Y N 2.079 122.223 120.300 -0.259 0.000 2.936 37 Y HA -0.200 4.350 4.550 -0.000 0.000 0.353 37 Y C -0.570 175.153 175.900 -0.295 0.000 1.268 37 Y CA -0.671 57.275 58.100 -0.257 0.000 1.434 37 Y CB -0.116 38.208 38.460 -0.227 0.000 1.304 37 Y HN 0.569 nan 8.280 nan 0.000 0.674 38 W N 2.884 124.156 121.300 -0.046 0.000 2.510 38 W HA 0.292 4.952 4.660 -0.000 0.000 0.388 38 W C 0.287 176.754 176.519 -0.087 0.000 1.092 38 W CA -0.473 56.831 57.345 -0.067 0.000 1.562 38 W CB 0.132 29.626 29.460 0.058 0.000 1.603 38 W HN 0.446 nan 8.180 nan 0.000 0.396 39 M N 3.491 122.940 119.600 -0.251 0.000 2.185 39 M HA 0.157 4.637 4.480 -0.000 0.000 0.357 39 M C 0.268 176.697 176.300 0.214 0.000 1.260 39 M CA -0.557 54.617 55.300 -0.209 0.000 1.124 39 M CB 0.493 32.711 32.600 -0.638 0.000 1.600 39 M HN 0.387 nan 8.290 nan 0.000 0.467 40 H N 4.885 124.098 119.070 0.238 0.000 2.886 40 H HA 0.141 4.697 4.556 -0.000 0.000 0.329 40 H C -0.368 175.065 175.328 0.175 0.000 1.044 40 H CA 0.986 57.083 56.048 0.082 0.000 1.456 40 H CB 0.369 30.063 29.762 -0.114 0.000 1.464 40 H HN 0.641 nan 8.280 nan 0.000 0.573 41 F N 0.583 120.209 119.950 -0.539 0.000 2.856 41 F HA 0.420 4.947 4.527 -0.000 0.000 0.338 41 F C -0.476 175.093 175.800 -0.386 0.000 1.005 41 F CA -0.675 57.136 58.000 -0.315 0.000 1.155 41 F CB 0.079 38.992 39.000 -0.145 0.000 1.010 41 F HN 0.469 nan 8.300 nan 0.000 0.587 42 c N 0.640 118.484 118.600 -1.260 0.000 3.311 42 c HA 0.792 5.362 4.570 -0.000 0.000 0.325 42 c C 0.616 174.424 174.090 -0.471 0.000 1.352 42 c CA -0.506 55.402 56.329 -0.701 0.000 1.308 42 c CB 1.193 43.344 42.510 -0.599 0.000 1.619 42 c HN 0.705 nan 8.230 nan 0.000 0.469 43 G N -0.219 108.532 108.800 -0.081 0.000 2.552 43 G HA2 0.814 4.773 3.960 -0.000 0.000 0.318 43 G HA3 0.814 4.773 3.960 -0.000 0.000 0.318 43 G C -0.290 174.612 174.900 0.004 0.000 1.240 43 G CA 0.214 45.381 45.100 0.111 0.000 1.002 43 G HN 1.432 nan 8.290 nan 0.000 0.493 44 G N -1.587 107.258 108.800 0.076 0.000 2.495 44 G HA2 0.655 4.615 3.960 -0.000 0.000 0.294 44 G HA3 0.655 4.615 3.960 -0.000 0.000 0.294 44 G C -0.985 173.990 174.900 0.125 0.000 1.397 44 G CA 0.353 45.491 45.100 0.062 0.000 0.790 44 G HN 1.591 nan 8.290 nan 0.000 0.486 45 S N -1.115 114.665 115.700 0.135 0.000 2.540 45 S HA 0.608 5.078 4.470 -0.000 0.000 0.275 45 S C -1.261 173.456 174.600 0.195 0.000 1.123 45 S CA -0.680 57.635 58.200 0.191 0.000 0.907 45 S CB 1.941 65.233 63.200 0.153 0.000 1.081 45 S HN 1.174 nan 8.310 nan 0.000 0.476 46 L N 3.824 125.191 121.223 0.241 0.000 2.363 46 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 46 L C 0.726 177.737 176.870 0.235 0.000 1.106 46 L CA -0.250 54.728 54.840 0.230 0.000 0.859 46 L CB -0.095 42.093 42.059 0.214 0.000 1.223 46 L HN 0.831 nan 8.230 nan 0.000 0.446 47 I N 1.123 121.835 120.570 0.238 0.000 3.956 47 I HA 0.302 4.472 4.170 -0.000 0.000 0.333 47 I C 0.156 176.449 176.117 0.294 0.000 1.302 47 I CA -0.045 61.384 61.300 0.214 0.000 1.122 47 I CB -0.087 38.020 38.000 0.178 0.000 1.013 47 I HN 0.539 nan 8.210 nan 0.000 0.405 48 H N 0.950 120.156 119.070 0.226 0.000 3.094 48 H HA 0.255 4.811 4.556 -0.000 0.000 0.346 48 H C -2.722 172.744 175.328 0.230 0.000 1.238 48 H CA -0.932 55.258 56.048 0.238 0.000 1.209 48 H CB 2.263 32.206 29.762 0.301 0.000 1.911 48 H HN -0.306 nan 8.280 nan 0.000 0.540 49 P HA -0.161 nan 4.420 nan 0.000 0.218 49 P C 0.733 178.135 177.300 0.169 0.000 1.147 49 P CA 1.636 64.728 63.100 -0.013 0.000 0.827 49 P CB 0.264 31.870 31.700 -0.156 0.000 0.778 50 Q N -3.185 116.901 119.800 0.477 0.000 2.139 50 Q HA 0.134 4.474 4.340 -0.000 0.000 0.219 50 Q C -0.964 174.935 176.000 -0.168 0.000 0.805 50 Q CA -0.247 55.634 55.803 0.130 0.000 1.024 50 Q CB 0.391 29.166 28.738 0.061 0.000 1.163 50 Q HN 0.113 nan 8.270 nan 0.000 0.485 51 W N -0.106 121.318 121.300 0.207 0.000 2.839 51 W HA 0.553 5.212 4.660 -0.000 0.000 0.334 51 W C -1.056 175.526 176.519 0.104 0.000 1.064 51 W CA -0.692 56.716 57.345 0.105 0.000 1.236 51 W CB 1.664 31.158 29.460 0.056 0.000 1.405 51 W HN -0.306 nan 8.180 nan 0.000 0.478 52 V N 4.730 124.820 119.914 0.294 0.000 2.459 52 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 52 V C -0.622 175.601 176.094 0.214 0.000 1.029 52 V CA -1.020 61.405 62.300 0.208 0.000 0.874 52 V CB 1.399 33.289 31.823 0.112 0.000 0.985 52 V HN 0.383 nan 8.190 nan 0.000 0.438 53 L N 4.919 126.249 121.223 0.177 0.000 2.325 53 L HA 0.844 5.184 4.340 -0.000 0.000 0.279 53 L C 0.065 176.990 176.870 0.092 0.000 1.054 53 L CA 1.147 56.077 54.840 0.149 0.000 0.804 53 L CB 1.742 43.880 42.059 0.133 0.000 1.200 53 L HN 0.865 nan 8.230 nan 0.000 0.436 54 T N 2.735 117.325 114.554 0.060 0.000 2.648 54 T HA 0.773 5.123 4.350 -0.000 0.000 0.304 54 T C -1.529 173.128 174.700 -0.072 0.000 1.312 54 T CA -0.058 62.036 62.100 -0.011 0.000 1.023 54 T CB 0.889 69.735 68.868 -0.036 0.000 1.612 54 T HN 0.879 nan 8.240 nan 0.000 0.487 55 A N 0.616 123.335 122.820 -0.168 0.000 2.309 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 55 A C 1.463 178.817 177.584 -0.382 0.000 1.165 55 A CA 0.276 52.144 52.037 -0.283 0.000 0.821 55 A CB 0.442 19.190 19.000 -0.419 0.000 1.102 55 A HN 1.222 nan 8.150 nan 0.000 0.500 56 A N 1.568 124.085 122.820 -0.505 0.000 1.883 56 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 56 A C 1.845 179.008 177.584 -0.702 0.000 1.186 56 A CA 1.950 53.544 52.037 -0.738 0.000 0.624 56 A CB -1.184 16.988 19.000 -1.379 0.000 0.822 56 A HN 1.142 nan 8.150 nan 0.000 0.444 57 H N -1.596 117.108 119.070 -0.611 0.000 2.518 57 H HA -0.110 4.445 4.556 -0.000 0.000 0.289 57 H C 1.889 177.218 175.328 0.002 0.000 1.051 57 H CA 1.389 57.367 56.048 -0.118 0.000 1.280 57 H CB -0.711 29.113 29.762 0.103 0.000 1.380 57 H HN 0.445 nan 8.280 nan 0.000 0.566 58 c N 1.389 119.780 118.600 -0.348 0.000 2.475 58 c HA 0.087 4.657 4.570 -0.000 0.000 0.279 58 c C 1.608 175.789 174.090 0.153 0.000 1.322 58 c CA 0.357 56.658 56.329 -0.046 0.000 1.734 58 c CB -0.337 42.101 42.510 -0.119 0.000 2.005 58 c HN 0.523 nan 8.230 nan 0.000 0.495 59 V N -0.736 119.200 119.914 0.037 0.000 2.834 59 V HA 0.405 4.525 4.120 -0.000 0.000 0.313 59 V C -0.066 176.050 176.094 0.036 0.000 1.060 59 V CA -0.901 61.436 62.300 0.062 0.000 0.989 59 V CB 0.600 32.454 31.823 0.051 0.000 1.041 59 V HN 0.302 nan 8.190 nan 0.000 0.459 60 D N 1.539 121.942 120.400 0.005 0.000 3.264 60 D HA -0.133 4.507 4.640 -0.000 0.000 0.213 60 D C 1.182 177.498 176.300 0.026 0.000 1.112 60 D CA 0.780 54.787 54.000 0.012 0.000 0.777 60 D CB 0.489 41.292 40.800 0.005 0.000 1.156 60 D HN 0.670 nan 8.370 nan 0.000 0.556 61 L N 3.796 125.037 121.223 0.029 0.000 2.187 61 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 61 L C 2.556 179.464 176.870 0.063 0.000 1.100 61 L CA 1.223 56.086 54.840 0.037 0.000 0.765 61 L CB -0.533 41.537 42.059 0.018 0.000 0.904 61 L HN 0.484 nan 8.230 nan 0.000 0.437 62 A N 0.195 123.054 122.820 0.065 0.000 2.070 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 62 A C 2.201 179.899 177.584 0.190 0.000 1.159 62 A CA 1.955 54.054 52.037 0.104 0.000 0.656 62 A CB -0.710 18.333 19.000 0.070 0.000 0.800 62 A HN 0.529 nan 8.150 nan 0.000 0.453 63 T N -2.668 111.972 114.554 0.143 0.000 3.144 63 T HA 0.562 4.912 4.350 -0.000 0.000 0.249 63 T C 0.154 175.043 174.700 0.314 0.000 1.089 63 T CA -0.217 61.976 62.100 0.156 0.000 0.989 63 T CB -0.509 68.361 68.868 0.003 0.000 0.992 63 T HN 0.202 nan 8.240 nan 0.000 0.540 64 L N 0.676 122.090 121.223 0.319 0.000 2.388 64 L HA 0.777 5.117 4.340 -0.000 0.000 0.264 64 L C -0.297 176.638 176.870 0.108 0.000 0.998 64 L CA -1.353 53.663 54.840 0.293 0.000 0.817 64 L CB 2.065 44.235 42.059 0.185 0.000 1.338 64 L HN -0.090 nan 8.230 nan 0.000 0.414 65 R N 1.033 121.553 120.500 0.033 0.000 2.739 65 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 65 R C -1.509 174.732 176.300 -0.099 0.000 1.010 65 R CA -0.835 55.142 56.100 -0.206 0.000 0.897 65 R CB 2.629 32.535 30.300 -0.657 0.000 1.236 65 R HN 0.305 nan 8.270 nan 0.000 0.466 66 V N 1.830 121.669 119.914 -0.126 0.000 2.555 66 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 66 V C -0.517 175.521 176.094 -0.094 0.000 1.038 66 V CA -0.695 61.555 62.300 -0.083 0.000 0.887 66 V CB 1.884 33.673 31.823 -0.057 0.000 0.991 66 V HN 0.579 nan 8.190 nan 0.000 0.434 67 Q N 4.022 123.781 119.800 -0.069 0.000 2.325 67 Q HA 0.600 4.939 4.340 -0.000 0.000 0.270 67 Q C -1.193 174.802 176.000 -0.007 0.000 1.020 67 Q CA -0.262 55.502 55.803 -0.067 0.000 0.785 67 Q CB 1.521 30.192 28.738 -0.113 0.000 1.259 67 Q HN 0.680 nan 8.270 nan 0.000 0.452 68 L N 2.024 123.251 121.223 0.007 0.000 2.475 68 L HA 0.475 4.815 4.340 -0.000 0.000 0.253 68 L C 0.444 177.360 176.870 0.076 0.000 1.198 68 L CA -1.113 53.755 54.840 0.046 0.000 0.814 68 L CB 0.286 42.361 42.059 0.027 0.000 1.134 68 L HN 0.671 nan 8.230 nan 0.000 0.478 69 R N 1.941 122.491 120.500 0.083 0.000 2.695 69 R HA -0.130 4.209 4.340 -0.000 0.000 0.304 69 R C -0.617 175.741 176.300 0.096 0.000 0.836 69 R CA 0.801 56.954 56.100 0.089 0.000 1.135 69 R CB -0.378 29.901 30.300 -0.034 0.000 0.882 69 R HN 0.686 nan 8.270 nan 0.000 0.413 70 E N 2.118 122.433 120.200 0.191 0.000 2.393 70 E HA 0.165 4.515 4.350 -0.000 0.000 0.273 70 E C -0.543 176.177 176.600 0.201 0.000 0.918 70 E CA -1.063 55.430 56.400 0.155 0.000 0.773 70 E CB 1.300 31.068 29.700 0.114 0.000 1.275 70 E HN 0.408 nan 8.360 nan 0.000 0.451 71 Q N 0.334 120.199 119.800 0.108 0.000 2.212 71 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 71 Q C -0.539 175.312 176.000 -0.249 0.000 0.950 71 Q CA 1.626 57.377 55.803 -0.086 0.000 0.863 71 Q CB 0.187 28.851 28.738 -0.123 0.000 0.944 71 Q HN 0.627 nan 8.270 nan 0.000 0.465 72 H N -1.298 117.919 119.070 0.245 0.000 2.717 72 H HA 0.436 4.992 4.556 -0.000 0.000 0.366 72 H C -1.140 174.239 175.328 0.085 0.000 1.132 72 H CA -0.778 55.408 56.048 0.230 0.000 1.180 72 H CB 1.371 31.232 29.762 0.165 0.000 1.678 72 H HN 0.004 nan 8.280 nan 0.000 0.537 73 L N 3.613 124.809 121.223 -0.046 0.000 2.380 73 L HA -0.001 4.339 4.340 -0.000 0.000 0.273 73 L C 0.060 176.670 176.870 -0.433 0.000 1.138 73 L CA 0.128 54.566 54.840 -0.669 0.000 0.832 73 L CB 0.027 41.203 42.059 -1.471 0.000 1.124 73 L HN 0.878 nan 8.230 nan 0.000 0.454 74 Y N 0.645 120.963 120.300 0.030 0.000 4.174 74 Y HA -0.363 4.186 4.550 -0.000 0.000 0.342 74 Y C 0.454 176.445 175.900 0.152 0.000 1.178 74 Y CA 0.734 58.892 58.100 0.097 0.000 1.879 74 Y CB -2.336 36.182 38.460 0.096 0.000 0.896 74 Y HN 0.543 nan 8.280 nan 0.000 0.429 80 D N 1.772 122.155 120.400 -0.029 0.000 2.488 80 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 80 D C 0.341 176.613 176.300 -0.047 0.000 1.138 80 D CA 0.881 54.869 54.000 -0.019 0.000 0.873 80 D CB 0.631 41.450 40.800 0.031 0.000 1.183 80 D HN 0.081 nan 8.370 nan 0.000 0.458 81 Q N 1.798 121.561 119.800 -0.061 0.000 3.244 81 Q HA 0.248 4.588 4.340 -0.000 0.000 0.249 81 Q C -0.573 175.365 176.000 -0.102 0.000 0.951 81 Q CA -0.376 55.384 55.803 -0.071 0.000 0.740 81 Q CB 0.889 29.596 28.738 -0.052 0.000 1.334 81 Q HN 0.311 nan 8.270 nan 0.000 0.448 82 L N 2.148 123.277 121.223 -0.156 0.000 2.453 82 L HA 0.264 4.603 4.340 -0.000 0.000 0.272 82 L C -0.124 176.620 176.870 -0.210 0.000 1.182 82 L CA 0.207 54.904 54.840 -0.237 0.000 0.858 82 L CB 0.227 42.021 42.059 -0.443 0.000 1.120 82 L HN 0.330 nan 8.230 nan 0.000 0.474 83 L N 5.373 126.482 121.223 -0.190 0.000 2.322 83 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 83 L C -2.088 174.684 176.870 -0.163 0.000 1.014 83 L CA -1.946 52.805 54.840 -0.148 0.000 0.815 83 L CB 2.003 44.001 42.059 -0.101 0.000 1.247 83 L HN 0.401 nan 8.230 nan 0.000 0.421 84 P HA 0.154 nan 4.420 nan 0.000 0.276 84 P C -0.881 176.358 177.300 -0.100 0.000 1.252 84 P CA -0.362 62.665 63.100 -0.123 0.000 0.802 84 P CB 1.709 33.352 31.700 -0.095 0.000 1.035 85 V N 1.448 121.314 119.914 -0.079 0.000 2.398 85 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 85 V C 1.855 177.898 176.094 -0.085 0.000 1.026 85 V CA 0.174 62.424 62.300 -0.084 0.000 0.868 85 V CB 0.771 32.565 31.823 -0.050 0.000 0.982 85 V HN 0.717 nan 8.190 nan 0.000 0.443 86 S N 4.781 120.405 115.700 -0.127 0.000 2.338 86 S HA 0.032 4.502 4.470 -0.000 0.000 0.218 86 S C 0.821 175.368 174.600 -0.089 0.000 1.032 86 S CA 1.265 59.396 58.200 -0.115 0.000 0.999 86 S CB 0.098 63.198 63.200 -0.166 0.000 0.905 86 S HN 0.864 nan 8.310 nan 0.000 0.439 87 R N -1.010 119.420 120.500 -0.116 0.000 2.734 87 R HA 0.643 4.983 4.340 -0.000 0.000 0.271 87 R C -1.819 174.453 176.300 -0.046 0.000 1.021 87 R CA -0.829 55.235 56.100 -0.059 0.000 0.893 87 R CB 0.804 31.085 30.300 -0.031 0.000 1.244 87 R HN 0.214 nan 8.270 nan 0.000 0.464 88 I N 2.061 122.632 120.570 0.001 0.000 2.433 88 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 88 I C -0.621 175.520 176.117 0.039 0.000 1.001 88 I CA -1.004 60.313 61.300 0.029 0.000 1.119 88 I CB 2.065 40.088 38.000 0.038 0.000 1.289 88 I HN 0.447 nan 8.210 nan 0.000 0.438 89 I N 6.875 127.474 120.570 0.049 0.000 2.411 89 I HA 0.358 4.527 4.170 -0.000 0.000 0.284 89 I C -0.625 175.606 176.117 0.190 0.000 1.012 89 I CA -0.741 60.574 61.300 0.024 0.000 1.119 89 I CB 1.699 39.516 38.000 -0.304 0.000 1.261 89 I HN 0.141 nan 8.210 nan 0.000 0.448 90 V N 4.987 125.008 119.914 0.179 0.000 2.472 90 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 90 V C 0.466 176.646 176.094 0.143 0.000 1.037 90 V CA -0.683 61.697 62.300 0.132 0.000 0.908 90 V CB 1.404 33.270 31.823 0.070 0.000 0.985 90 V HN 0.617 nan 8.190 nan 0.000 0.454 91 H N 8.259 127.179 119.070 -0.250 0.000 3.125 91 H HA 0.018 4.574 4.556 -0.000 0.000 0.310 91 H C -1.425 173.856 175.328 -0.080 0.000 0.980 91 H CA -0.912 54.819 56.048 -0.529 0.000 1.422 91 H CB 1.605 30.771 29.762 -0.993 0.000 1.432 91 H HN 0.419 nan 8.280 nan 0.000 0.577 92 P HA -0.141 nan 4.420 nan 0.000 0.222 92 P C 0.876 178.306 177.300 0.218 0.000 1.147 92 P CA 0.915 64.075 63.100 0.100 0.000 0.790 92 P CB 0.426 32.159 31.700 0.055 0.000 0.780 93 Q N -1.210 118.834 119.800 0.407 0.000 2.482 93 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 93 Q C 0.487 176.677 176.000 0.316 0.000 0.961 93 Q CA -0.022 55.984 55.803 0.339 0.000 0.945 93 Q CB -0.477 28.457 28.738 0.327 0.000 1.012 93 Q HN 0.325 nan 8.270 nan 0.000 0.515 94 F N 1.928 121.970 119.950 0.153 0.000 2.412 94 F HA 0.255 4.782 4.527 -0.000 0.000 0.348 94 F C -0.392 175.520 175.800 0.186 0.000 1.102 94 F CA -0.891 57.151 58.000 0.069 0.000 1.196 94 F CB 0.345 39.336 39.000 -0.015 0.000 1.144 94 F HN -0.009 nan 8.300 nan 0.000 0.541 95 Y N 4.365 124.006 120.300 -1.097 0.000 2.638 95 Y HA 0.555 5.105 4.550 -0.000 0.000 0.335 95 Y C -0.713 174.669 175.900 -0.863 0.000 1.155 95 Y CA -2.354 55.290 58.100 -0.760 0.000 1.046 95 Y CB 0.169 38.431 38.460 -0.329 0.000 1.303 95 Y HN 0.654 nan 8.280 nan 0.000 0.460 96 I N 1.495 121.893 120.570 -0.287 0.000 2.919 96 I HA 0.063 4.233 4.170 -0.000 0.000 0.303 96 I C 0.294 176.250 176.117 -0.269 0.000 1.221 96 I CA -0.038 61.136 61.300 -0.211 0.000 1.444 96 I CB -0.123 37.851 38.000 -0.043 0.000 1.331 96 I HN 0.823 nan 8.210 nan 0.000 0.572 97 I N 3.487 123.898 120.570 -0.266 0.000 7.174 97 I HA -0.297 3.873 4.170 -0.000 0.000 0.126 97 I C -0.212 175.652 176.117 -0.422 0.000 1.730 97 I CA 0.778 61.914 61.300 -0.273 0.000 2.263 97 I CB -1.335 36.572 38.000 -0.156 0.000 3.407 97 I HN 0.961 nan 8.210 nan 0.000 0.233 98 Q N 0.670 120.121 119.800 -0.581 0.000 2.574 98 Q HA 0.486 4.826 4.340 -0.000 0.000 0.265 98 Q C 0.069 175.727 176.000 -0.571 0.000 0.975 98 Q CA -0.279 55.100 55.803 -0.707 0.000 0.923 98 Q CB 1.227 29.156 28.738 -1.348 0.000 1.518 98 Q HN 0.195 nan 8.270 nan 0.000 0.401 99 T N -1.440 112.821 114.554 -0.487 0.000 3.054 99 T HA 0.429 4.779 4.350 -0.000 0.000 0.255 99 T C 0.878 175.518 174.700 -0.100 0.000 1.035 99 T CA 0.171 62.053 62.100 -0.363 0.000 0.941 99 T CB 0.216 68.552 68.868 -0.886 0.000 1.026 99 T HN 0.795 nan 8.240 nan 0.000 0.533 100 G N 0.558 109.267 108.800 -0.152 0.000 2.569 100 G HA2 0.442 4.402 3.960 -0.000 0.000 0.249 100 G HA3 0.442 4.402 3.960 -0.000 0.000 0.249 100 G C 0.801 175.705 174.900 0.007 0.000 1.216 100 G CA -0.296 44.770 45.100 -0.058 0.000 0.845 100 G HN 1.164 nan 8.290 nan 0.000 0.568 101 A N 0.375 123.177 122.820 -0.030 0.000 2.748 101 A HA -0.196 4.124 4.320 -0.000 0.000 0.297 101 A C 0.706 178.143 177.584 -0.245 0.000 1.508 101 A CA 1.098 52.970 52.037 -0.275 0.000 0.799 101 A CB -1.673 17.148 19.000 -0.299 0.000 1.011 101 A HN 0.824 nan 8.150 nan 0.000 0.500 102 D N 0.025 120.357 120.400 -0.113 0.000 2.508 102 D HA 0.541 5.181 4.640 -0.000 0.000 0.224 102 D C -0.211 175.907 176.300 -0.303 0.000 1.171 102 D CA 0.530 54.434 54.000 -0.160 0.000 1.006 102 D CB -0.274 40.582 40.800 0.092 0.000 1.073 102 D HN 0.644 nan 8.370 nan 0.000 0.513 103 I N 1.302 121.598 120.570 -0.457 0.000 2.787 103 I HA 0.633 4.803 4.170 -0.000 0.000 0.294 103 I C -1.807 174.147 176.117 -0.271 0.000 1.365 103 I CA -0.490 60.599 61.300 -0.352 0.000 1.029 103 I CB 1.611 39.332 38.000 -0.465 0.000 1.313 103 I HN 0.328 nan 8.210 nan 0.000 0.431 104 A N 6.701 129.501 122.820 -0.034 0.000 2.602 104 A HA 0.894 5.213 4.320 -0.000 0.000 0.290 104 A C -2.214 175.517 177.584 0.246 0.000 1.114 104 A CA -0.585 51.537 52.037 0.141 0.000 0.683 104 A CB 1.907 20.903 19.000 -0.007 0.000 1.281 104 A HN 0.595 nan 8.150 nan 0.000 0.416 105 L N 0.298 121.676 121.223 0.257 0.000 2.386 105 L HA 0.585 4.924 4.340 -0.000 0.000 0.271 105 L C -1.561 175.447 176.870 0.230 0.000 0.993 105 L CA -0.748 54.243 54.840 0.253 0.000 0.819 105 L CB 1.977 44.146 42.059 0.183 0.000 1.294 105 L HN 0.513 nan 8.230 nan 0.000 0.414 106 L N 2.789 124.140 121.223 0.214 0.000 2.325 106 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 106 L C -0.063 176.707 176.870 -0.166 0.000 1.004 106 L CA -0.160 54.703 54.840 0.040 0.000 0.823 106 L CB 1.591 43.662 42.059 0.021 0.000 1.236 106 L HN 0.504 nan 8.230 nan 0.000 0.415 107 E N 3.591 123.500 120.200 -0.485 0.000 2.167 107 E HA 0.417 4.767 4.350 -0.000 0.000 0.284 107 E C -0.838 175.453 176.600 -0.515 0.000 1.016 107 E CA -0.517 55.268 56.400 -1.025 0.000 0.817 107 E CB 0.794 29.799 29.700 -1.158 0.000 1.080 107 E HN 0.485 nan 8.360 nan 0.000 0.397 108 L N 3.755 124.714 121.223 -0.440 0.000 2.453 108 L HA 0.138 4.478 4.340 -0.000 0.000 0.261 108 L C 1.612 178.349 176.870 -0.222 0.000 1.179 108 L CA -0.244 54.453 54.840 -0.239 0.000 0.813 108 L CB 0.594 42.560 42.059 -0.155 0.000 1.110 108 L HN 0.713 nan 8.230 nan 0.000 0.466 109 E N 0.422 120.534 120.200 -0.146 0.000 2.150 109 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 109 E C 0.250 176.795 176.600 -0.092 0.000 0.985 109 E CA 1.030 57.363 56.400 -0.113 0.000 0.814 109 E CB 0.353 30.004 29.700 -0.081 0.000 0.752 109 E HN 0.560 nan 8.360 nan 0.000 0.466 110 E N 0.276 120.427 120.200 -0.083 0.000 2.383 110 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 110 E C -2.749 173.829 176.600 -0.037 0.000 0.918 110 E CA -2.436 53.934 56.400 -0.051 0.000 0.764 110 E CB 2.336 32.014 29.700 -0.036 0.000 1.252 110 E HN -0.250 nan 8.360 nan 0.000 0.449 111 P HA 0.035 nan 4.420 nan 0.000 0.275 111 P C 0.069 177.376 177.300 0.011 0.000 1.227 111 P CA -0.342 62.773 63.100 0.024 0.000 0.781 111 P CB 0.984 32.716 31.700 0.054 0.000 0.906 112 V N 0.658 120.583 119.914 0.018 0.000 2.953 112 V HA 0.353 4.472 4.120 -0.000 0.000 0.304 112 V C 0.378 176.483 176.094 0.019 0.000 1.073 112 V CA -0.804 61.505 62.300 0.015 0.000 1.064 112 V CB -0.019 31.819 31.823 0.024 0.000 1.047 112 V HN 0.332 nan 8.190 nan 0.000 0.478 113 N N 2.852 121.562 118.700 0.016 0.000 2.452 113 N HA 0.320 5.060 4.740 -0.000 0.000 0.266 113 N C -0.399 175.131 175.510 0.032 0.000 1.175 113 N CA -0.271 52.790 53.050 0.018 0.000 0.945 113 N CB 0.197 38.692 38.487 0.012 0.000 1.063 113 N HN 0.633 nan 8.380 nan 0.000 0.472 114 I N 1.918 122.510 120.570 0.037 0.000 2.496 114 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 114 I C 0.882 177.035 176.117 0.060 0.000 1.080 114 I CA 0.144 61.483 61.300 0.065 0.000 1.404 114 I CB 0.117 38.150 38.000 0.056 0.000 1.403 114 I HN 0.582 nan 8.210 nan 0.000 0.539 115 S N 3.117 118.875 115.700 0.096 0.000 2.794 115 S HA 0.379 4.848 4.470 -0.000 0.000 0.299 115 S C 0.657 175.345 174.600 0.148 0.000 1.179 115 S CA 0.023 58.269 58.200 0.077 0.000 0.838 115 S CB 1.436 64.666 63.200 0.050 0.000 1.206 115 S HN 0.561 nan 8.310 nan 0.000 0.523 116 S N 0.137 115.898 115.700 0.102 0.000 2.461 116 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 116 S C 1.646 176.332 174.600 0.143 0.000 1.005 116 S CA 0.680 58.968 58.200 0.146 0.000 0.942 116 S CB -0.544 62.683 63.200 0.046 0.000 0.776 116 S HN 0.768 nan 8.310 nan 0.000 0.514 117 R N 0.603 121.137 120.500 0.058 0.000 2.210 117 R HA 0.259 4.598 4.340 -0.000 0.000 0.203 117 R C -0.675 175.592 176.300 -0.055 0.000 1.010 117 R CA 0.536 56.622 56.100 -0.023 0.000 1.008 117 R CB 0.370 30.658 30.300 -0.020 0.000 0.923 117 R HN 0.325 nan 8.270 nan 0.000 0.469 118 V N 2.708 122.631 119.914 0.014 0.000 2.568 118 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 118 V C -1.484 174.667 176.094 0.095 0.000 1.002 118 V CA -0.906 61.387 62.300 -0.011 0.000 0.879 118 V CB 1.018 32.849 31.823 0.013 0.000 1.040 118 V HN 0.542 nan 8.190 nan 0.000 0.457 119 H N 0.849 119.960 119.070 0.068 0.000 2.942 119 H HA 0.821 5.377 4.556 -0.000 0.000 0.316 119 H C 0.094 175.565 175.328 0.239 0.000 1.323 119 H CA -0.332 55.791 56.048 0.124 0.000 1.144 119 H CB 1.244 31.070 29.762 0.108 0.000 1.866 119 H HN 0.422 nan 8.280 nan 0.000 0.545 120 T N -0.979 113.819 114.554 0.407 0.000 2.828 120 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 120 T C -0.036 174.916 174.700 0.420 0.000 1.019 120 T CA -0.442 61.870 62.100 0.353 0.000 1.031 120 T CB 1.133 70.143 68.868 0.236 0.000 1.001 120 T HN 0.583 nan 8.240 nan 0.000 0.531 121 V N 3.084 123.101 119.914 0.172 0.000 2.547 121 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 121 V C -0.004 176.041 176.094 -0.083 0.000 1.040 121 V CA -1.328 60.838 62.300 -0.224 0.000 0.913 121 V CB 1.513 32.689 31.823 -1.079 0.000 0.992 121 V HN 1.089 nan 8.190 nan 0.000 0.449 122 M N 6.001 125.570 119.600 -0.052 0.000 2.217 122 M HA 0.431 4.911 4.480 -0.000 0.000 0.354 122 M C -0.937 175.383 176.300 0.033 0.000 1.225 122 M CA -0.162 55.161 55.300 0.039 0.000 1.137 122 M CB 0.724 33.373 32.600 0.081 0.000 1.576 122 M HN 0.602 nan 8.290 nan 0.000 0.461 123 L N 6.852 128.125 121.223 0.083 0.000 2.375 123 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 123 L C -1.900 175.053 176.870 0.137 0.000 1.107 123 L CA -1.904 52.999 54.840 0.104 0.000 0.806 123 L CB 0.628 42.759 42.059 0.120 0.000 1.146 123 L HN 0.563 nan 8.230 nan 0.000 0.447 124 P HA 0.252 nan 4.420 nan 0.000 0.276 124 P C -2.719 174.653 177.300 0.119 0.000 1.252 124 P CA -1.507 61.705 63.100 0.187 0.000 0.802 124 P CB 0.290 32.207 31.700 0.362 0.000 1.035 125 P HA 0.103 nan 4.420 nan 0.000 0.277 125 P C 0.654 177.970 177.300 0.027 0.000 1.240 125 P CA -0.225 62.901 63.100 0.043 0.000 0.798 125 P CB 0.539 32.243 31.700 0.007 0.000 0.979 126 A N 2.585 125.426 122.820 0.034 0.000 2.032 126 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 126 A C 2.068 179.646 177.584 -0.010 0.000 1.165 126 A CA 2.334 54.382 52.037 0.018 0.000 0.645 126 A CB -1.521 17.485 19.000 0.011 0.000 0.807 126 A HN 0.674 nan 8.150 nan 0.000 0.453 127 S N -0.762 114.919 115.700 -0.031 0.000 2.496 127 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 127 S C 0.680 175.217 174.600 -0.106 0.000 0.996 127 S CA 0.497 58.664 58.200 -0.054 0.000 0.927 127 S CB -0.175 62.996 63.200 -0.050 0.000 0.774 127 S HN 0.488 nan 8.310 nan 0.000 0.524 128 E N 3.037 123.135 120.200 -0.171 0.000 2.299 128 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 128 E C 0.996 177.380 176.600 -0.359 0.000 1.043 128 E CA 0.372 56.545 56.400 -0.377 0.000 0.895 128 E CB 0.922 30.225 29.700 -0.661 0.000 1.011 128 E HN 0.385 nan 8.360 nan 0.000 0.432 129 T N 1.918 116.305 114.554 -0.278 0.000 3.044 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 129 T C 0.226 174.948 174.700 0.037 0.000 1.081 129 T CA -0.241 61.811 62.100 -0.079 0.000 1.040 129 T CB -0.436 68.413 68.868 -0.032 0.000 0.962 129 T HN 0.456 nan 8.240 nan 0.000 0.506 130 F N 1.891 121.845 119.950 0.006 0.000 2.797 130 F HA -0.097 4.430 4.527 -0.000 0.000 0.273 130 F C -2.034 173.761 175.800 -0.009 0.000 1.020 130 F CA -0.513 57.486 58.000 -0.002 0.000 0.961 130 F CB -1.925 37.072 39.000 -0.006 0.000 1.020 130 F HN 0.258 nan 8.300 nan 0.000 0.840 131 P HA 0.243 nan 4.420 nan 0.000 0.276 131 P C -2.399 174.932 177.300 0.051 0.000 1.252 131 P CA -1.469 61.663 63.100 0.055 0.000 0.802 131 P CB 0.518 32.226 31.700 0.013 0.000 1.035 132 P HA 0.043 nan 4.420 nan 0.000 0.264 132 P C 1.050 178.356 177.300 0.011 0.000 1.179 132 P CA 1.578 64.688 63.100 0.016 0.000 0.763 132 P CB -0.269 31.437 31.700 0.010 0.000 0.806 133 G N 1.374 110.174 108.800 0.001 0.000 2.232 133 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 133 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 133 G C 0.206 175.111 174.900 0.008 0.000 0.996 133 G CA 0.033 45.133 45.100 -0.001 0.000 0.626 133 G HN 0.579 nan 8.290 nan 0.000 0.509 134 M N 2.806 122.423 119.600 0.029 0.000 2.248 134 M HA 0.513 4.993 4.480 -0.000 0.000 0.345 134 M C -2.270 174.049 176.300 0.032 0.000 1.243 134 M CA -1.431 53.906 55.300 0.061 0.000 1.090 134 M CB 0.468 33.148 32.600 0.134 0.000 1.683 134 M HN 0.000 nan 8.290 nan 0.000 0.450 135 P HA 0.297 nan 4.420 nan 0.000 0.287 135 P C -1.378 175.989 177.300 0.112 0.000 1.307 135 P CA -0.369 62.742 63.100 0.018 0.000 0.777 135 P CB 0.412 32.212 31.700 0.168 0.000 0.883 136 c N 3.428 121.945 118.600 -0.138 0.000 2.802 136 c HA 0.590 5.160 4.570 -0.000 0.000 0.307 136 c C -0.748 173.227 174.090 -0.193 0.000 1.222 136 c CA -0.739 55.634 56.329 0.073 0.000 1.580 136 c CB 1.948 44.430 42.510 -0.048 0.000 2.119 136 c HN 0.547 nan 8.230 nan 0.000 0.479 137 W N 0.575 121.894 121.300 0.031 0.000 2.844 137 W HA 0.692 5.352 4.660 -0.000 0.000 0.340 137 W C -0.852 175.469 176.519 -0.330 0.000 1.093 137 W CA -0.530 56.720 57.345 -0.158 0.000 1.212 137 W CB 1.896 31.201 29.460 -0.260 0.000 1.422 137 W HN 0.475 nan 8.180 nan 0.000 0.515 138 V N 2.680 122.510 119.914 -0.139 0.000 2.680 138 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 138 V C -0.298 175.635 176.094 -0.269 0.000 1.052 138 V CA -0.212 61.984 62.300 -0.172 0.000 0.908 138 V CB 2.084 33.893 31.823 -0.023 0.000 1.001 138 V HN 0.600 nan 8.190 nan 0.000 0.431 139 T N 2.496 116.846 114.554 -0.340 0.000 2.916 139 T HA 1.002 5.352 4.350 -0.000 0.000 0.292 139 T C -0.125 174.385 174.700 -0.317 0.000 1.055 139 T CA -0.225 61.608 62.100 -0.444 0.000 1.009 139 T CB 1.769 70.177 68.868 -0.767 0.000 1.118 139 T HN 1.719 nan 8.240 nan 0.000 0.497 140 G N -0.532 108.026 108.800 -0.403 0.000 2.315 140 G HA2 0.382 4.342 3.960 -0.000 0.000 0.294 140 G HA3 0.382 4.342 3.960 -0.000 0.000 0.294 140 G C -1.517 173.183 174.900 -0.333 0.000 1.300 140 G CA -0.821 44.096 45.100 -0.306 0.000 0.843 140 G HN 0.666 nan 8.290 nan 0.000 0.527 141 W N 1.170 122.404 121.300 -0.112 0.000 2.771 141 W HA 0.415 5.075 4.660 0.000 0.000 0.412 141 W C 0.965 177.445 176.519 -0.064 0.000 0.965 141 W CA -0.147 57.089 57.345 -0.181 0.000 2.045 141 W CB 0.962 30.100 29.460 -0.536 0.000 1.176 141 W HN 0.837 nan 8.180 nan 0.000 0.634 142 G N 0.731 109.660 108.800 0.215 0.000 2.516 142 G HA2 0.074 4.034 3.960 -0.000 0.000 0.276 142 G HA3 0.074 4.034 3.960 -0.000 0.000 0.276 142 G C -0.282 174.716 174.900 0.164 0.000 1.390 142 G CA -0.320 44.904 45.100 0.206 0.000 1.050 142 G HN -0.194 nan 8.290 nan 0.000 0.519 143 D N -0.388 120.098 120.400 0.145 0.000 2.443 143 D HA 0.109 4.748 4.640 -0.000 0.000 0.239 143 D C 1.576 177.932 176.300 0.093 0.000 1.136 143 D CA -0.025 54.048 54.000 0.122 0.000 0.879 143 D CB 1.646 42.510 40.800 0.106 0.000 1.195 143 D HN 0.204 nan 8.370 nan 0.000 0.443 144 V N -1.172 118.794 119.914 0.087 0.000 3.623 144 V HA 0.162 4.282 4.120 -0.000 0.000 0.271 144 V C 0.350 176.475 176.094 0.051 0.000 1.248 144 V CA 0.347 62.686 62.300 0.064 0.000 1.156 144 V CB -0.407 31.454 31.823 0.063 0.000 0.870 144 V HN 0.480 nan 8.190 nan 0.000 0.453 145 D N -1.227 119.206 120.400 0.054 0.000 2.808 145 D HA 0.168 4.808 4.640 -0.000 0.000 0.294 145 D C -1.155 175.173 176.300 0.048 0.000 1.278 145 D CA -0.653 53.374 54.000 0.043 0.000 0.756 145 D CB 0.578 41.400 40.800 0.037 0.000 1.271 145 D HN 0.010 nan 8.370 nan 0.000 0.425 146 N N 2.712 121.435 118.700 0.040 0.000 2.365 146 N HA 0.098 4.838 4.740 -0.000 0.000 0.265 146 N C -0.446 175.092 175.510 0.046 0.000 1.288 146 N CA 0.915 53.990 53.050 0.041 0.000 0.869 146 N CB 0.005 38.511 38.487 0.032 0.000 1.071 146 N HN 0.405 nan 8.380 nan 0.000 0.480 150 P HA 0.075 nan 4.420 nan 0.000 0.272 150 P C 0.241 177.650 177.300 0.181 0.000 1.230 150 P CA -0.671 62.527 63.100 0.163 0.000 0.788 150 P CB 0.827 32.640 31.700 0.189 0.000 0.949 151 L N 4.121 125.480 121.223 0.227 0.000 2.264 151 L HA 0.066 4.406 4.340 -0.000 0.000 0.187 151 L C -0.958 176.076 176.870 0.274 0.000 1.080 151 L CA -0.134 54.853 54.840 0.244 0.000 0.886 151 L CB -1.897 40.355 42.059 0.322 0.000 1.271 151 L HN 0.368 nan 8.230 nan 0.000 0.552 152 P HA -0.221 nan 4.420 nan 0.000 0.274 152 P C -0.435 176.827 177.300 -0.063 0.000 1.315 152 P CA 0.524 63.405 63.100 -0.365 0.000 0.750 152 P CB -1.041 30.489 31.700 -0.284 0.000 1.153 153 F N -3.346 116.716 119.950 0.188 0.000 2.985 153 F HA -0.133 4.394 4.527 -0.000 0.000 0.303 153 F C -1.640 174.344 175.800 0.306 0.000 0.976 153 F CA -0.781 57.338 58.000 0.198 0.000 1.013 153 F CB -2.867 36.166 39.000 0.055 0.000 1.060 153 F HN 0.205 nan 8.300 nan 0.000 0.780 154 P HA 0.252 nan 4.420 nan 0.000 0.275 154 P C 0.080 177.432 177.300 0.086 0.000 1.228 154 P CA -0.390 62.795 63.100 0.141 0.000 0.786 154 P CB 1.628 33.373 31.700 0.076 0.000 0.927 155 L N 3.446 124.597 121.223 -0.120 0.000 2.455 155 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 155 L C 0.288 176.933 176.870 -0.375 0.000 1.174 155 L CA 0.834 55.270 54.840 -0.673 0.000 0.869 155 L CB -0.305 41.314 42.059 -0.733 0.000 1.130 155 L HN 0.304 nan 8.230 nan 0.000 0.474 156 K N 4.536 124.712 120.400 -0.374 0.000 2.238 156 K HA 0.547 4.867 4.320 -0.000 0.000 0.239 156 K C -1.155 175.323 176.600 -0.203 0.000 0.987 156 K CA -0.837 55.341 56.287 -0.183 0.000 0.857 156 K CB 1.877 34.323 32.500 -0.090 0.000 1.154 156 K HN 0.748 nan 8.250 nan 0.000 0.439 157 Q N -0.545 119.210 119.800 -0.074 0.000 2.416 157 Q HA 0.708 5.048 4.340 -0.000 0.000 0.281 157 Q C -1.646 174.414 176.000 0.100 0.000 1.067 157 Q CA -1.049 54.725 55.803 -0.050 0.000 0.809 157 Q CB 2.391 31.173 28.738 0.074 0.000 1.418 157 Q HN 0.308 nan 8.270 nan 0.000 0.411 158 V N 0.995 120.977 119.914 0.112 0.000 2.891 158 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 158 V C -1.441 174.572 176.094 -0.136 0.000 1.171 158 V CA -0.716 61.621 62.300 0.062 0.000 0.943 158 V CB 2.239 34.059 31.823 -0.005 0.000 1.037 158 V HN 0.850 nan 8.190 nan 0.000 0.427 159 K N 4.658 124.844 120.400 -0.355 0.000 2.322 159 K HA 0.612 4.932 4.320 -0.000 0.000 0.283 159 K C -0.772 175.567 176.600 -0.435 0.000 1.042 159 K CA -0.269 55.494 56.287 -0.873 0.000 0.958 159 K CB 1.117 33.094 32.500 -0.870 0.000 0.984 159 K HN 0.727 nan 8.250 nan 0.000 0.473 160 V N 2.730 122.404 119.914 -0.400 0.000 2.531 160 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 160 V C -2.402 173.570 176.094 -0.204 0.000 1.034 160 V CA -2.491 59.673 62.300 -0.227 0.000 0.865 160 V CB 1.149 32.883 31.823 -0.149 0.000 0.995 160 V HN 0.778 nan 8.190 nan 0.000 0.424 161 P HA 0.328 nan 4.420 nan 0.000 0.275 161 P C -0.563 176.689 177.300 -0.080 0.000 1.227 161 P CA -0.138 62.899 63.100 -0.104 0.000 0.781 161 P CB 1.238 32.895 31.700 -0.071 0.000 0.906 162 I N 3.598 124.129 120.570 -0.065 0.000 2.472 162 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 162 I C 0.806 176.916 176.117 -0.011 0.000 1.016 162 I CA -0.356 60.918 61.300 -0.042 0.000 1.348 162 I CB 0.623 38.613 38.000 -0.017 0.000 1.417 162 I HN 0.437 nan 8.210 nan 0.000 0.521 163 M N 4.904 124.506 119.600 0.005 0.000 2.321 163 M HA 0.252 4.732 4.480 -0.000 0.000 0.315 163 M C -0.023 176.301 176.300 0.039 0.000 1.052 163 M CA -0.647 54.666 55.300 0.022 0.000 0.936 163 M CB 1.653 34.271 32.600 0.030 0.000 1.639 163 M HN 0.503 nan 8.290 nan 0.000 0.433 164 E N 2.783 123.011 120.200 0.046 0.000 2.452 164 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 164 E C 0.079 176.740 176.600 0.103 0.000 0.987 164 E CA 0.470 56.909 56.400 0.065 0.000 0.926 164 E CB 0.708 30.435 29.700 0.046 0.000 0.934 164 E HN 0.816 nan 8.360 nan 0.000 0.452 165 N N 2.785 121.568 118.700 0.138 0.000 2.037 165 N HA -0.223 4.517 4.740 -0.000 0.000 0.196 165 N C 1.322 176.925 175.510 0.155 0.000 1.034 165 N CA 1.890 55.027 53.050 0.145 0.000 0.861 165 N CB -0.403 38.182 38.487 0.163 0.000 1.039 165 N HN 0.516 nan 8.380 nan 0.000 0.427 166 H N -0.132 118.951 119.070 0.021 0.000 2.353 166 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 166 H C 1.829 177.176 175.328 0.032 0.000 1.090 166 H CA 0.786 56.849 56.048 0.025 0.000 1.327 166 H CB -0.244 29.531 29.762 0.022 0.000 1.383 166 H HN 0.177 nan 8.280 nan 0.000 0.508 167 I N -0.331 120.337 120.570 0.163 0.000 2.286 167 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 167 I C 2.702 178.874 176.117 0.091 0.000 1.115 167 I CA 0.845 62.205 61.300 0.100 0.000 1.392 167 I CB -1.102 36.940 38.000 0.071 0.000 1.065 167 I HN 0.401 nan 8.210 nan 0.000 0.418 168 c N 1.123 119.779 118.600 0.094 0.000 2.453 168 c HA -0.208 4.362 4.570 -0.000 0.000 0.277 168 c C 2.659 176.835 174.090 0.144 0.000 1.262 168 c CA 1.477 57.871 56.329 0.108 0.000 1.718 168 c CB -0.940 41.608 42.510 0.063 0.000 2.031 168 c HN 0.549 nan 8.230 nan 0.000 0.480 169 D N 0.351 120.796 120.400 0.075 0.000 2.123 169 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 169 D C 2.199 178.563 176.300 0.106 0.000 0.992 169 D CA 1.894 55.929 54.000 0.059 0.000 0.833 169 D CB -0.158 40.622 40.800 -0.034 0.000 0.954 169 D HN 0.544 nan 8.370 nan 0.000 0.455 170 A N 0.162 123.034 122.820 0.086 0.000 1.969 170 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 170 A C 2.093 179.725 177.584 0.080 0.000 1.169 170 A CA 1.073 53.155 52.037 0.076 0.000 0.635 170 A CB -0.337 18.700 19.000 0.063 0.000 0.810 170 A HN 0.077 nan 8.150 nan 0.000 0.445 171 K N -1.068 119.390 120.400 0.096 0.000 2.025 171 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 171 K C 1.751 178.361 176.600 0.018 0.000 1.049 171 K CA 1.343 57.658 56.287 0.046 0.000 0.933 171 K CB -0.578 31.944 32.500 0.036 0.000 0.714 171 K HN 0.597 nan 8.250 nan 0.000 0.438 172 Y N 1.470 121.778 120.300 0.012 0.000 2.118 172 Y HA -0.180 4.369 4.550 -0.000 0.000 0.260 172 Y C 0.945 176.863 175.900 0.030 0.000 1.087 172 Y CA 0.815 58.932 58.100 0.029 0.000 1.075 172 Y CB -0.522 37.969 38.460 0.051 0.000 0.995 172 Y HN -0.269 nan 8.280 nan 0.000 0.475 173 V N 1.957 121.873 119.914 0.003 0.000 3.726 173 V HA -0.286 3.834 4.120 -0.000 0.000 0.523 173 V C -0.289 175.803 176.094 -0.003 0.000 0.682 173 V CA -0.177 62.123 62.300 -0.000 0.000 2.072 173 V CB -0.563 31.262 31.823 0.004 0.000 2.478 173 V HN 0.312 nan 8.190 nan 0.000 0.514 174 R N 5.157 125.648 120.500 -0.016 0.000 2.347 174 R HA 0.435 4.775 4.340 -0.000 0.000 0.304 174 R C 0.962 177.251 176.300 -0.019 0.000 1.072 174 R CA -0.165 55.918 56.100 -0.029 0.000 0.980 174 R CB 0.556 30.827 30.300 -0.049 0.000 0.986 174 R HN 0.747 nan 8.270 nan 0.000 0.448 175 I N 2.119 122.685 120.570 -0.007 0.000 2.729 175 I HA 0.032 4.202 4.170 -0.000 0.000 0.256 175 I C 0.602 176.719 176.117 0.001 0.000 1.115 175 I CA 0.424 61.732 61.300 0.013 0.000 1.446 175 I CB 0.209 38.248 38.000 0.066 0.000 1.176 175 I HN 0.289 nan 8.210 nan 0.000 0.446 176 I N 2.480 123.023 120.570 -0.044 0.000 2.325 176 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 176 I C 0.411 176.491 176.117 -0.062 0.000 1.019 176 I CA 0.053 61.315 61.300 -0.063 0.000 1.302 176 I CB 0.638 38.572 38.000 -0.109 0.000 1.401 176 I HN 0.119 nan 8.210 nan 0.000 0.485 177 R N 3.832 124.304 120.500 -0.046 0.000 2.608 177 R HA 0.273 4.613 4.340 -0.000 0.000 0.255 177 R C 0.552 176.798 176.300 -0.090 0.000 1.086 177 R CA -0.785 55.272 56.100 -0.072 0.000 1.125 177 R CB 0.930 31.182 30.300 -0.080 0.000 1.193 177 R HN 0.417 nan 8.270 nan 0.000 0.553 178 D N 0.820 121.163 120.400 -0.094 0.000 2.263 178 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 178 D C 0.858 177.032 176.300 -0.210 0.000 0.971 178 D CA 1.249 55.214 54.000 -0.058 0.000 0.867 178 D CB -0.082 40.762 40.800 0.073 0.000 0.929 178 D HN 0.553 nan 8.370 nan 0.000 0.492 179 D N -0.564 119.515 120.400 -0.535 0.000 2.319 179 D HA -0.054 4.586 4.640 -0.000 0.000 0.230 179 D C 0.541 176.725 176.300 -0.194 0.000 1.094 179 D CA 0.012 53.555 54.000 -0.763 0.000 0.856 179 D CB 0.005 40.086 40.800 -1.198 0.000 0.915 179 D HN 0.160 nan 8.370 nan 0.000 0.517 180 M N 0.248 119.789 119.600 -0.099 0.000 2.777 180 M HA 0.545 5.025 4.480 -0.000 0.000 0.307 180 M C -0.863 175.444 176.300 0.012 0.000 1.228 180 M CA -1.101 54.190 55.300 -0.016 0.000 0.871 180 M CB 3.106 35.691 32.600 -0.024 0.000 1.721 180 M HN -0.086 nan 8.290 nan 0.000 0.487 181 L N 0.240 121.479 121.223 0.026 0.000 2.472 181 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 181 L C -1.924 174.975 176.870 0.048 0.000 0.963 181 L CA -0.441 54.423 54.840 0.039 0.000 0.829 181 L CB 1.926 44.004 42.059 0.032 0.000 1.348 181 L HN 0.824 nan 8.230 nan 0.000 0.408 182 c N 3.950 122.565 118.600 0.024 0.000 2.382 182 c HA 0.998 5.568 4.570 -0.000 0.000 0.327 182 c C 0.201 174.308 174.090 0.029 0.000 1.250 182 c CA -0.349 56.002 56.329 0.036 0.000 1.707 182 c CB 0.539 43.053 42.510 0.007 0.000 2.272 182 c HN 0.906 nan 8.230 nan 0.000 0.506 183 A N 2.362 125.234 122.820 0.087 0.000 2.574 183 A HA 0.988 5.308 4.320 -0.000 0.000 0.297 183 A C -0.393 177.235 177.584 0.074 0.000 1.062 183 A CA 0.364 52.405 52.037 0.007 0.000 0.686 183 A CB 1.210 20.095 19.000 -0.191 0.000 1.285 183 A HN 2.475 nan 8.150 nan 0.000 0.403 184 G N 0.880 109.682 108.800 0.003 0.000 2.459 184 G HA2 0.476 4.436 3.960 -0.000 0.000 0.685 184 G HA3 0.476 4.436 3.960 -0.000 0.000 0.685 184 G C -1.077 173.819 174.900 -0.008 0.000 1.303 184 G CA 0.052 45.153 45.100 0.003 0.000 0.907 184 G HN 2.355 nan 8.290 nan 0.000 0.632 185 N N -2.663 116.028 118.700 -0.016 0.000 3.387 185 N HA 0.668 5.407 4.740 -0.000 0.000 0.322 185 N C 1.079 176.578 175.510 -0.017 0.000 1.588 185 N CA 0.285 53.324 53.050 -0.018 0.000 0.778 185 N CB 0.449 38.922 38.487 -0.023 0.000 1.883 185 N HN 1.227 nan 8.380 nan 0.000 0.628 186 S N -1.956 113.733 115.700 -0.019 0.000 2.660 186 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 186 S C 0.675 175.269 174.600 -0.011 0.000 0.966 186 S CA 0.492 58.683 58.200 -0.016 0.000 0.940 186 S CB -0.526 62.663 63.200 -0.018 0.000 0.773 186 S HN 0.584 nan 8.310 nan 0.000 0.535 187 Q N 0.067 119.860 119.800 -0.012 0.000 2.404 187 Q HA 0.299 4.638 4.340 -0.000 0.000 0.262 187 Q C 0.001 175.996 176.000 -0.008 0.000 0.846 187 Q CA 0.147 55.946 55.803 -0.008 0.000 0.978 187 Q CB 0.791 29.523 28.738 -0.009 0.000 1.156 187 Q HN 0.421 nan 8.270 nan 0.000 0.548 188 R N 0.680 121.170 120.500 -0.016 0.000 2.575 188 R HA 0.497 4.837 4.340 -0.000 0.000 0.293 188 R C -1.443 174.849 176.300 -0.013 0.000 0.983 188 R CA -0.448 55.641 56.100 -0.020 0.000 0.887 188 R CB 1.826 32.101 30.300 -0.043 0.000 1.184 188 R HN -0.072 nan 8.270 nan 0.000 0.445 189 D N 0.262 120.661 120.400 -0.001 0.000 2.764 189 D HA 0.136 4.776 4.640 -0.000 0.000 0.293 189 D C -0.918 175.396 176.300 0.025 0.000 1.287 189 D CA -0.255 53.756 54.000 0.019 0.000 0.768 189 D CB 1.549 42.356 40.800 0.011 0.000 1.288 189 D HN 0.425 nan 8.370 nan 0.000 0.426 190 S N -0.533 115.188 115.700 0.036 0.000 2.713 190 S HA 0.841 5.311 4.470 -0.000 0.000 0.277 190 S C 0.027 174.633 174.600 0.010 0.000 1.168 190 S CA -0.496 57.717 58.200 0.023 0.000 0.994 190 S CB 1.647 64.858 63.200 0.017 0.000 1.054 190 S HN 0.776 nan 8.310 nan 0.000 0.555 191 c N -0.523 118.093 118.600 0.028 0.000 3.272 191 c HA 0.607 5.177 4.570 -0.000 0.000 0.363 191 c C -1.094 173.042 174.090 0.077 0.000 1.514 191 c CA -0.870 55.486 56.329 0.045 0.000 1.185 191 c CB 0.742 43.285 42.510 0.054 0.000 1.716 191 c HN 1.202 nan 8.230 nan 0.000 0.440 192 K N 0.834 121.289 120.400 0.091 0.000 2.511 192 K HA 0.366 4.685 4.320 -0.000 0.000 0.277 192 K C 1.020 177.712 176.600 0.153 0.000 1.025 192 K CA 2.171 58.529 56.287 0.119 0.000 1.112 192 K CB -0.296 32.270 32.500 0.111 0.000 0.859 192 K HN 1.864 nan 8.250 nan 0.000 0.485 193 G N 3.500 112.407 108.800 0.177 0.000 2.234 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 193 G C 0.594 175.662 174.900 0.280 0.000 0.997 193 G CA 0.287 45.533 45.100 0.244 0.000 0.623 193 G HN 0.729 nan 8.290 nan 0.000 0.514 194 D N 0.860 121.367 120.400 0.179 0.000 2.305 194 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 194 D C 1.473 177.829 176.300 0.093 0.000 0.974 194 D CA 0.783 54.864 54.000 0.136 0.000 0.871 194 D CB -0.009 40.834 40.800 0.072 0.000 0.947 194 D HN 0.334 nan 8.370 nan 0.000 0.516 195 S N -0.467 115.286 115.700 0.088 0.000 2.711 195 S HA 0.143 4.613 4.470 -0.000 0.000 0.320 195 S C 1.546 176.129 174.600 -0.029 0.000 1.240 195 S CA 1.096 59.333 58.200 0.062 0.000 1.034 195 S CB 0.385 63.681 63.200 0.160 0.000 0.741 195 S HN 0.521 nan 8.310 nan 0.000 0.496 196 G N 2.433 111.200 108.800 -0.056 0.000 2.212 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.266 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.266 196 G C 0.486 175.385 174.900 -0.002 0.000 0.978 196 G CA 0.310 45.366 45.100 -0.073 0.000 0.632 196 G HN 1.165 nan 8.290 nan 0.000 0.537 197 G N 0.464 109.283 108.800 0.031 0.000 2.621 197 G HA2 0.616 4.576 3.960 -0.000 0.000 0.271 197 G HA3 0.616 4.576 3.960 -0.000 0.000 0.271 197 G C -2.144 172.793 174.900 0.062 0.000 1.236 197 G CA -0.229 44.904 45.100 0.054 0.000 0.958 197 G HN 0.397 nan 8.290 nan 0.000 0.512 198 P HA 0.389 nan 4.420 nan 0.000 0.292 198 P C -1.299 175.976 177.300 -0.041 0.000 1.300 198 P CA -0.738 62.370 63.100 0.013 0.000 0.900 198 P CB 2.279 33.987 31.700 0.012 0.000 1.139 199 L N 4.268 125.429 121.223 -0.104 0.000 2.298 199 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 199 L C -0.773 175.971 176.870 -0.209 0.000 1.013 199 L CA -0.775 53.916 54.840 -0.247 0.000 0.824 199 L CB 1.024 42.726 42.059 -0.595 0.000 1.221 199 L HN 0.222 nan 8.230 nan 0.000 0.418 200 V N 2.032 121.897 119.914 -0.081 0.000 2.680 200 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 200 V C -0.382 175.936 176.094 0.373 0.000 1.052 200 V CA -0.622 61.728 62.300 0.084 0.000 0.908 200 V CB 1.218 33.122 31.823 0.134 0.000 1.001 200 V HN 0.852 nan 8.190 nan 0.000 0.431 201 c N 3.547 122.381 118.600 0.390 0.000 2.561 201 c HA 0.749 5.319 4.570 -0.000 0.000 0.319 201 c C -0.065 174.270 174.090 0.408 0.000 1.198 201 c CA -0.605 55.997 56.329 0.455 0.000 1.665 201 c CB 1.443 44.126 42.510 0.289 0.000 2.258 201 c HN 1.001 nan 8.230 nan 0.000 0.493 202 K N 1.971 122.440 120.400 0.115 0.000 2.263 202 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 202 K C -1.101 175.441 176.600 -0.096 0.000 1.089 202 K CA -0.024 56.040 56.287 -0.372 0.000 0.907 202 K CB -0.039 32.058 32.500 -0.672 0.000 1.148 202 K HN 0.513 nan 8.250 nan 0.000 0.470 203 V N 5.298 125.179 119.914 -0.055 0.000 2.378 203 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 203 V C -0.064 175.998 176.094 -0.052 0.000 1.016 203 V CA -1.050 61.242 62.300 -0.013 0.000 0.840 203 V CB 0.805 32.652 31.823 0.040 0.000 0.994 203 V HN 0.982 nan 8.190 nan 0.000 0.431 204 N N 4.209 122.876 118.700 -0.055 0.000 2.688 204 N HA -0.207 4.532 4.740 -0.000 0.000 0.258 204 N C 1.138 176.608 175.510 -0.067 0.000 1.016 204 N CA 1.698 54.717 53.050 -0.052 0.000 0.747 204 N CB -0.909 37.555 38.487 -0.038 0.000 0.895 204 N HN 1.570 nan 8.380 nan 0.000 0.543 205 G N -1.591 107.146 108.800 -0.106 0.000 2.212 205 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.266 205 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.266 205 G C 0.266 175.074 174.900 -0.153 0.000 0.978 205 G CA 0.831 45.856 45.100 -0.124 0.000 0.632 205 G HN 0.778 nan 8.290 nan 0.000 0.537 206 T N -0.163 114.309 114.554 -0.137 0.000 2.863 206 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 206 T C -0.470 174.182 174.700 -0.081 0.000 1.009 206 T CA -0.483 61.570 62.100 -0.079 0.000 0.989 206 T CB 1.326 70.206 68.868 0.020 0.000 1.004 206 T HN 0.305 nan 8.240 nan 0.000 0.455 207 W N 3.046 124.423 121.300 0.127 0.000 2.304 207 W HA 0.550 5.210 4.660 -0.000 0.000 0.313 207 W C -0.337 176.190 176.519 0.012 0.000 1.323 207 W CA -0.691 56.727 57.345 0.121 0.000 1.223 207 W CB 0.388 29.966 29.460 0.196 0.000 1.237 207 W HN 0.264 nan 8.180 nan 0.000 0.535 208 L N 3.055 124.460 121.223 0.303 0.000 2.386 208 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 208 L C -0.047 176.871 176.870 0.081 0.000 0.993 208 L CA -1.233 53.723 54.840 0.193 0.000 0.819 208 L CB 1.899 44.157 42.059 0.332 0.000 1.294 208 L HN 0.342 nan 8.230 nan 0.000 0.414 209 Q N 1.633 121.403 119.800 -0.050 0.000 2.323 209 Q HA 0.312 4.652 4.340 -0.000 0.000 0.257 209 Q C 0.429 176.319 176.000 -0.183 0.000 1.022 209 Q CA 0.035 55.748 55.803 -0.150 0.000 0.919 209 Q CB 1.624 30.258 28.738 -0.172 0.000 1.220 209 Q HN 0.853 nan 8.270 nan 0.000 0.427 210 A N 3.572 126.102 122.820 -0.483 0.000 1.943 210 A HA 0.352 4.672 4.320 -0.000 0.000 0.213 210 A C 0.750 178.115 177.584 -0.364 0.000 1.181 210 A CA 1.020 52.526 52.037 -0.884 0.000 0.653 210 A CB 0.270 18.251 19.000 -1.697 0.000 0.833 210 A HN 0.757 nan 8.150 nan 0.000 0.451 211 G N -2.143 106.503 108.800 -0.257 0.000 2.682 211 G HA2 0.499 4.459 3.960 -0.000 0.000 0.290 211 G HA3 0.499 4.459 3.960 -0.000 0.000 0.290 211 G C -1.689 173.251 174.900 0.068 0.000 1.425 211 G CA -0.287 44.780 45.100 -0.054 0.000 0.807 211 G HN 0.313 nan 8.290 nan 0.000 0.482 212 V N 0.569 120.583 119.914 0.166 0.000 2.448 212 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 212 V C 0.389 176.584 176.094 0.168 0.000 1.025 212 V CA -0.752 61.630 62.300 0.137 0.000 0.859 212 V CB 1.566 33.427 31.823 0.064 0.000 0.988 212 V HN 0.609 nan 8.190 nan 0.000 0.431 213 V N 4.213 124.198 119.914 0.118 0.000 2.509 213 V HA 0.047 4.167 4.120 -0.000 0.000 0.297 213 V C 1.112 177.162 176.094 -0.073 0.000 1.014 213 V CA 1.243 63.468 62.300 -0.125 0.000 1.127 213 V CB 0.736 32.526 31.823 -0.055 0.000 0.925 213 V HN 1.089 nan 8.190 nan 0.000 0.480 214 S N 5.008 120.612 115.700 -0.160 0.000 3.066 214 S HA 0.358 4.828 4.470 -0.000 0.000 0.235 214 S C 0.015 174.758 174.600 0.238 0.000 0.995 214 S CA 0.110 58.400 58.200 0.150 0.000 0.835 214 S CB 0.484 63.819 63.200 0.225 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N -0.314 120.889 121.300 -0.162 0.000 2.826 215 W HA 0.609 5.269 4.660 -0.000 0.000 0.410 215 W C -0.557 175.890 176.519 -0.120 0.000 1.128 215 W CA -0.409 56.852 57.345 -0.140 0.000 1.176 215 W CB 0.274 29.645 29.460 -0.148 0.000 1.475 215 W HN 0.607 nan 8.180 nan 0.000 0.588 216 G N 0.182 109.123 108.800 0.235 0.000 2.355 216 G HA2 0.324 4.283 3.960 -0.000 0.000 0.296 216 G HA3 0.324 4.283 3.960 -0.000 0.000 0.296 216 G C -2.122 172.976 174.900 0.331 0.000 1.507 216 G CA -0.802 44.340 45.100 0.070 0.000 0.823 216 G HN 0.781 nan 8.290 nan 0.000 0.569 220 c N 0.495 119.109 118.600 0.024 0.000 3.114 220 c HA 0.796 5.365 4.570 -0.000 0.000 0.215 220 c C -0.096 173.999 174.090 0.008 0.000 1.759 220 c CA -0.242 56.098 56.329 0.018 0.000 1.455 220 c CB -1.124 41.403 42.510 0.028 0.000 2.528 220 c HN 0.793 nan 8.230 nan 0.000 0.511 221 Q N 0.807 120.594 119.800 -0.023 0.000 2.837 221 Q HA 0.170 4.510 4.340 -0.000 0.000 0.239 221 Q C -3.058 172.908 176.000 -0.057 0.000 1.001 221 Q CA -0.737 55.044 55.803 -0.036 0.000 0.960 221 Q CB 1.440 30.154 28.738 -0.040 0.000 1.923 221 Q HN 0.059 nan 8.270 nan 0.000 0.471 222 P HA 0.036 nan 4.420 nan 0.000 0.262 222 P C -0.839 176.405 177.300 -0.094 0.000 1.182 222 P CA 0.634 63.699 63.100 -0.058 0.000 0.761 222 P CB 0.296 31.968 31.700 -0.045 0.000 0.795 223 N N 1.388 120.035 118.700 -0.088 0.000 2.708 223 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 223 N C -0.479 174.888 175.510 -0.237 0.000 1.123 223 N CA 0.924 53.903 53.050 -0.119 0.000 0.739 223 N CB -0.918 37.504 38.487 -0.108 0.000 1.113 223 N HN 0.511 nan 8.380 nan 0.000 0.561 224 R N -0.264 120.101 120.500 -0.224 0.000 2.644 224 R HA 0.264 4.604 4.340 -0.000 0.000 0.271 224 R C -2.433 173.826 176.300 -0.069 0.000 1.687 224 R CA -1.065 54.813 56.100 -0.369 0.000 1.655 224 R CB 1.411 31.486 30.300 -0.375 0.000 1.285 224 R HN 0.122 nan 8.270 nan 0.000 0.643 225 P HA 0.032 nan 4.420 nan 0.000 0.270 225 P C 0.509 177.836 177.300 0.044 0.000 1.223 225 P CA -0.040 63.097 63.100 0.061 0.000 0.785 225 P CB 0.849 32.590 31.700 0.068 0.000 0.923 226 G N 1.755 110.552 108.800 -0.004 0.000 2.491 226 G HA2 0.361 4.320 3.960 -0.000 0.000 0.242 226 G HA3 0.361 4.320 3.960 -0.000 0.000 0.242 226 G C -0.229 174.500 174.900 -0.286 0.000 1.266 226 G CA -0.381 44.624 45.100 -0.159 0.000 0.844 226 G HN 0.364 nan 8.290 nan 0.000 0.571 227 I N 1.477 121.642 120.570 -0.676 0.000 2.354 227 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 227 I C -0.789 174.933 176.117 -0.658 0.000 0.989 227 I CA -1.096 59.762 61.300 -0.738 0.000 1.188 227 I CB 1.068 38.152 38.000 -1.528 0.000 1.342 227 I HN 0.343 nan 8.210 nan 0.000 0.457 228 Y N 2.786 122.941 120.300 -0.242 0.000 2.509 228 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 228 Y C 0.858 176.726 175.900 -0.055 0.000 1.038 228 Y CA -0.866 57.163 58.100 -0.118 0.000 1.089 228 Y CB 1.496 39.892 38.460 -0.108 0.000 1.241 228 Y HN 0.399 nan 8.280 nan 0.000 0.468 229 T N 3.064 117.703 114.554 0.143 0.000 2.814 229 T HA 0.176 4.526 4.350 -0.000 0.000 0.297 229 T C 0.118 174.914 174.700 0.159 0.000 0.956 229 T CA -0.551 61.630 62.100 0.134 0.000 1.123 229 T CB 0.068 68.990 68.868 0.090 0.000 0.902 229 T HN 0.388 nan 8.240 nan 0.000 0.528 230 R N 3.637 124.234 120.500 0.161 0.000 2.288 230 R HA 0.194 4.534 4.340 -0.000 0.000 0.330 230 R C 0.998 177.444 176.300 0.244 0.000 1.069 230 R CA -0.276 55.921 56.100 0.162 0.000 0.941 230 R CB 0.124 30.504 30.300 0.133 0.000 0.998 230 R HN 0.511 nan 8.270 nan 0.000 0.452 231 V N 3.416 123.450 119.914 0.199 0.000 2.343 231 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 231 V C 2.403 178.638 176.094 0.236 0.000 1.051 231 V CA 2.414 64.850 62.300 0.227 0.000 1.036 231 V CB -0.690 31.220 31.823 0.145 0.000 0.654 231 V HN 0.970 nan 8.190 nan 0.000 0.451 232 T N -1.967 112.724 114.554 0.228 0.000 2.759 232 T HA -0.335 4.014 4.350 -0.000 0.000 0.269 232 T C 1.842 176.607 174.700 0.108 0.000 1.042 232 T CA 1.969 64.169 62.100 0.167 0.000 1.140 232 T CB -0.719 68.247 68.868 0.163 0.000 0.864 232 T HN 0.493 nan 8.240 nan 0.000 0.455 233 Y N 1.259 121.537 120.300 -0.037 0.000 2.333 233 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 233 Y C 1.054 176.698 175.900 -0.426 0.000 1.144 233 Y CA 0.783 58.728 58.100 -0.257 0.000 1.228 233 Y CB -0.191 38.032 38.460 -0.395 0.000 0.985 233 Y HN 0.299 nan 8.280 nan 0.000 0.542 234 Y N -1.108 119.340 120.300 0.247 0.000 2.636 234 Y HA 0.181 4.731 4.550 -0.000 0.000 0.260 234 Y C 1.435 177.453 175.900 0.196 0.000 1.177 234 Y CA -0.432 57.819 58.100 0.252 0.000 1.209 234 Y CB -0.222 38.405 38.460 0.278 0.000 1.166 234 Y HN 0.018 nan 8.280 nan 0.000 0.531 235 L N -0.406 120.895 121.223 0.129 0.000 2.079 235 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 235 L C 1.577 178.397 176.870 -0.083 0.000 1.081 235 L CA 1.395 56.190 54.840 -0.075 0.000 0.752 235 L CB -0.160 41.849 42.059 -0.084 0.000 0.896 235 L HN 0.192 nan 8.230 nan 0.000 0.433 236 D N -1.033 119.417 120.400 0.084 0.000 2.144 236 D HA -0.222 4.417 4.640 -0.000 0.000 0.200 236 D C 1.705 178.126 176.300 0.201 0.000 0.978 236 D CA 0.977 55.058 54.000 0.135 0.000 0.833 236 D CB -0.236 40.626 40.800 0.103 0.000 0.961 236 D HN 0.411 nan 8.370 nan 0.000 0.470 237 W N 1.462 122.842 121.300 0.134 0.000 2.381 237 W HA -0.041 4.618 4.660 -0.000 0.000 0.301 237 W C 2.012 178.669 176.519 0.229 0.000 1.205 237 W CA 0.994 58.463 57.345 0.207 0.000 1.285 237 W CB -0.347 29.337 29.460 0.374 0.000 1.133 237 W HN -0.140 nan 8.180 nan 0.000 0.521 238 I N -0.579 120.104 120.570 0.189 0.000 2.252 238 I HA -0.332 3.837 4.170 -0.000 0.000 0.245 238 I C 2.030 178.044 176.117 -0.172 0.000 1.102 238 I CA 1.721 62.961 61.300 -0.100 0.000 1.385 238 I CB -0.858 37.126 38.000 -0.027 0.000 1.064 238 I HN 0.018 nan 8.210 nan 0.000 0.414 239 H N -1.638 117.387 119.070 -0.075 0.000 2.561 239 H HA -0.173 4.382 4.556 -0.000 0.000 0.278 239 H C 1.866 177.066 175.328 -0.213 0.000 1.014 239 H CA 0.443 56.411 56.048 -0.133 0.000 1.211 239 H CB -0.002 29.730 29.762 -0.050 0.000 1.365 239 H HN 0.361 nan 8.280 nan 0.000 0.594 240 H N -0.752 118.155 119.070 -0.271 0.000 2.529 240 H HA -0.086 4.470 4.556 -0.000 0.000 0.277 240 H C 0.771 175.635 175.328 -0.774 0.000 0.999 240 H CA 1.260 57.002 56.048 -0.511 0.000 1.256 240 H CB 0.258 29.628 29.762 -0.655 0.000 1.402 240 H HN 0.354 nan 8.280 nan 0.000 0.566 241 Y N -1.776 118.203 120.300 -0.535 0.000 2.664 241 Y HA 0.251 4.801 4.550 -0.000 0.000 0.278 241 Y C 0.611 175.966 175.900 -0.908 0.000 1.130 241 Y CA -0.027 57.645 58.100 -0.714 0.000 1.260 241 Y CB 0.611 38.535 38.460 -0.893 0.000 1.369 241 Y HN -0.142 nan 8.280 nan 0.000 0.499 242 V N 3.872 123.309 119.914 -0.795 0.000 2.432 242 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 242 V C -2.217 173.629 176.094 -0.413 0.000 1.046 242 V CA -2.063 59.688 62.300 -0.915 0.000 0.945 242 V CB 0.699 32.088 31.823 -0.723 0.000 0.992 242 V HN -0.033 nan 8.190 nan 0.000 0.471 243 P HA 0.193 nan 4.420 nan 0.000 0.270 243 P C -0.312 176.976 177.300 -0.020 0.000 1.223 243 P CA -0.365 62.652 63.100 -0.139 0.000 0.785 243 P CB 0.581 32.254 31.700 -0.044 0.000 0.923 244 K N 0.000 120.375 120.400 -0.041 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 244 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543