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 1ydw_1_A DATA FIRST_RESID 6 DATA SEQUENCE QIRIGVXGCA DIARKVSRAI HLAPNATISG VASRSLEKAK AFATANNYPE DATA SEQUENCE STKIHGSYES LLEDPEIDAL YVPLPTSLHV EWAIKAAEKG KHILLEKPVA DATA SEQUENCE XNVTEFDKIV DACEANGVQI XDGTXWVHNP RTALLKEFLS DSERFGQLKT DATA SEQUENCE VQSCFSFAGD EDFLKNDIRV KPGLDGLGAL GDAGWYAIRA TLLANNFELP DATA SEQUENCE KTVTAFPGAV LNEAGVILSC GASLSWEDGR TATIYCSFLA NLTXEITAIG DATA SEQUENCE TKGTLRVHDF IIPYKETEAS FTTSTKAWFN DLVTAWVSPP SEHTVKTELP DATA SEQUENCE QEACXVREFA RLVXXXXXXX XXXXXYWPSI SRKTQLVVDA VKESVDKNYQ DATA SEQUENCE QISLS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 6 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 6 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 7 I N 3.928 124.486 120.570 -0.020 0.000 2.395 7 I HA 0.304 4.457 4.170 -0.028 0.000 0.289 7 I C -0.290 175.831 176.117 0.006 0.000 1.023 7 I CA -0.007 61.284 61.300 -0.015 0.000 1.350 7 I CB 1.101 39.076 38.000 -0.040 0.000 1.409 7 I HN 0.270 nan 8.210 nan 0.000 0.507 8 R N 7.103 127.614 120.500 0.018 0.000 2.198 8 R HA 0.581 4.904 4.340 -0.028 0.000 0.339 8 R C -0.764 175.559 176.300 0.039 0.000 1.020 8 R CA -0.607 55.506 56.100 0.022 0.000 0.864 8 R CB 1.106 31.420 30.300 0.022 0.000 1.105 8 R HN 0.464 nan 8.270 nan 0.000 0.463 9 I N 0.888 121.478 120.570 0.033 0.000 2.441 9 I HA 0.350 4.503 4.170 -0.028 0.000 0.295 9 I C 0.482 176.618 176.117 0.032 0.000 0.994 9 I CA -0.458 60.876 61.300 0.056 0.000 1.144 9 I CB 2.283 40.328 38.000 0.074 0.000 1.314 9 I HN 0.599 nan 8.210 nan 0.000 0.445 10 G N 5.411 114.233 108.800 0.036 0.000 2.422 10 G HA2 0.583 4.526 3.960 -0.028 0.000 0.317 10 G HA3 0.583 4.526 3.960 -0.028 0.000 0.317 10 G C -0.417 174.485 174.900 0.005 0.000 1.210 10 G CA -0.332 44.768 45.100 -0.000 0.000 0.930 10 G HN 0.345 nan 8.290 nan 0.000 0.468 14 C N 2.854 121.938 119.300 -0.361 0.000 2.478 14 C HA 0.676 5.119 4.460 -0.028 0.000 0.471 14 C C 1.382 176.105 174.990 -0.445 0.000 1.146 14 C CA -0.116 58.514 59.018 -0.646 0.000 1.532 14 C CB -1.648 25.762 27.740 -0.549 0.000 1.622 14 C HN 0.961 nan 8.230 nan 0.000 0.568 15 A N 0.993 123.601 122.820 -0.354 0.000 2.371 15 A HA 0.241 4.544 4.320 -0.028 0.000 0.257 15 A C 1.229 178.807 177.584 -0.011 0.000 1.089 15 A CA 0.007 51.953 52.037 -0.152 0.000 0.794 15 A CB 0.261 19.176 19.000 -0.141 0.000 1.029 15 A HN 0.722 nan 8.150 nan 0.000 0.488 16 D N 1.145 121.581 120.400 0.060 0.000 2.182 16 D HA -0.198 4.425 4.640 -0.028 0.000 0.201 16 D C 1.247 177.642 176.300 0.158 0.000 0.986 16 D CA 1.684 55.767 54.000 0.138 0.000 0.847 16 D CB -0.055 40.796 40.800 0.086 0.000 0.942 16 D HN 0.460 nan 8.370 nan 0.000 0.467 17 I N -0.019 120.625 120.570 0.123 0.000 2.830 17 I HA 0.045 4.198 4.170 -0.028 0.000 0.263 17 I C 1.845 178.115 176.117 0.255 0.000 1.230 17 I CA 0.730 62.129 61.300 0.164 0.000 1.480 17 I CB -0.434 37.661 38.000 0.158 0.000 1.095 17 I HN 0.078 nan 8.210 nan 0.000 0.455 18 A N 0.326 123.310 122.820 0.273 0.000 2.121 18 A HA -0.124 4.179 4.320 -0.028 0.000 0.218 18 A C 2.340 180.231 177.584 0.511 0.000 1.154 18 A CA 0.969 53.256 52.037 0.416 0.000 0.679 18 A CB -0.580 18.512 19.000 0.153 0.000 0.795 18 A HN 0.451 nan 8.150 nan 0.000 0.458 19 R N -0.252 120.525 120.500 0.462 0.000 2.115 19 R HA -0.108 4.215 4.340 -0.028 0.000 0.230 19 R C 2.213 178.610 176.300 0.162 0.000 1.111 19 R CA 1.564 57.827 56.100 0.272 0.000 0.976 19 R CB -0.203 30.170 30.300 0.122 0.000 0.870 19 R HN 0.614 nan 8.270 nan 0.000 0.445 20 K N 0.916 121.401 120.400 0.141 0.000 2.211 20 K HA 0.001 4.304 4.320 -0.028 0.000 0.201 20 K C 1.810 178.439 176.600 0.049 0.000 1.052 20 K CA 0.514 56.848 56.287 0.079 0.000 0.973 20 K CB 0.396 32.933 32.500 0.062 0.000 0.766 20 K HN -0.048 nan 8.250 nan 0.000 0.466 21 V N 1.456 121.396 119.914 0.044 0.000 2.515 21 V HA -0.181 3.922 4.120 -0.028 0.000 0.250 21 V C 2.073 178.154 176.094 -0.022 0.000 1.058 21 V CA 1.821 64.059 62.300 -0.104 0.000 1.064 21 V CB -0.225 31.339 31.823 -0.433 0.000 0.675 21 V HN 0.305 nan 8.190 nan 0.000 0.461 22 S N 0.014 115.793 115.700 0.132 0.000 2.356 22 S HA -0.265 4.188 4.470 -0.028 0.000 0.223 22 S C 2.100 176.761 174.600 0.101 0.000 1.032 22 S CA 1.900 60.196 58.200 0.159 0.000 1.005 22 S CB -0.412 63.002 63.200 0.357 0.000 0.867 22 S HN 0.574 nan 8.310 nan 0.000 0.449 23 R N 1.387 121.948 120.500 0.101 0.000 2.105 23 R HA -0.133 4.190 4.340 -0.028 0.000 0.239 23 R C 2.264 178.609 176.300 0.075 0.000 1.135 23 R CA 1.341 57.507 56.100 0.110 0.000 0.967 23 R CB -0.530 29.822 30.300 0.086 0.000 0.861 23 R HN 0.390 nan 8.270 nan 0.000 0.442 24 A N 1.263 124.089 122.820 0.010 0.000 1.829 24 A HA -0.195 4.108 4.320 -0.028 0.000 0.216 24 A C 2.105 179.665 177.584 -0.040 0.000 1.207 24 A CA 1.814 53.826 52.037 -0.043 0.000 0.622 24 A CB -0.868 18.064 19.000 -0.114 0.000 0.846 24 A HN 0.363 nan 8.150 nan 0.000 0.447 25 I N -0.971 119.566 120.570 -0.054 0.000 2.130 25 I HA -0.457 3.696 4.170 -0.028 0.000 0.241 25 I C 2.572 178.700 176.117 0.018 0.000 1.023 25 I CA 2.365 63.647 61.300 -0.030 0.000 1.293 25 I CB -0.919 37.063 38.000 -0.031 0.000 1.001 25 I HN 0.649 nan 8.210 nan 0.000 0.407 26 H N 1.380 120.416 119.070 -0.056 0.000 2.255 26 H HA -0.234 4.305 4.556 -0.029 0.000 0.290 26 H C 2.366 177.672 175.328 -0.036 0.000 1.087 26 H CA 2.305 58.325 56.048 -0.047 0.000 1.213 26 H CB -0.153 29.590 29.762 -0.031 0.000 1.349 26 H HN 0.269 nan 8.280 nan 0.000 0.487 27 L N 0.891 122.010 121.223 -0.173 0.000 2.265 27 L HA -0.030 4.293 4.340 -0.028 0.000 0.215 27 L C 1.413 178.199 176.870 -0.140 0.000 1.117 27 L CA 0.269 54.979 54.840 -0.217 0.000 0.782 27 L CB -0.251 41.747 42.059 -0.101 0.000 0.914 27 L HN 0.241 nan 8.230 nan 0.000 0.441 28 A N 1.019 123.781 122.820 -0.097 0.000 2.444 28 A HA 0.228 4.531 4.320 -0.028 0.000 0.273 28 A C -1.260 176.278 177.584 -0.077 0.000 1.136 28 A CA -1.114 50.877 52.037 -0.077 0.000 0.799 28 A CB -0.073 18.887 19.000 -0.066 0.000 1.081 28 A HN 0.007 nan 8.150 nan 0.000 0.509 29 P HA -0.116 nan 4.420 nan 0.000 0.221 29 P C 0.423 177.693 177.300 -0.051 0.000 1.150 29 P CA 0.992 64.052 63.100 -0.066 0.000 0.800 29 P CB 0.041 31.707 31.700 -0.055 0.000 0.787 30 N N 0.053 118.725 118.700 -0.047 0.000 2.327 30 N HA 0.301 5.024 4.740 -0.028 0.000 0.231 30 N C -0.127 175.359 175.510 -0.039 0.000 1.130 30 N CA -0.467 52.557 53.050 -0.043 0.000 0.845 30 N CB 0.078 38.535 38.487 -0.049 0.000 1.073 30 N HN -0.002 nan 8.380 nan 0.000 0.496 31 A N -1.207 121.593 122.820 -0.034 0.000 2.594 31 A HA 0.730 5.033 4.320 -0.028 0.000 0.295 31 A C -1.124 176.450 177.584 -0.017 0.000 1.071 31 A CA -0.583 51.441 52.037 -0.021 0.000 0.685 31 A CB 1.635 20.628 19.000 -0.013 0.000 1.285 31 A HN 0.094 nan 8.150 nan 0.000 0.405 32 T N 0.924 115.473 114.554 -0.009 0.000 2.916 32 T HA 0.484 4.817 4.350 -0.028 0.000 0.305 32 T C -1.322 173.361 174.700 -0.028 0.000 1.119 32 T CA -0.335 61.758 62.100 -0.012 0.000 1.008 32 T CB 0.959 69.822 68.868 -0.008 0.000 1.129 32 T HN 0.735 nan 8.240 nan 0.000 0.480 33 I N 4.065 124.594 120.570 -0.069 0.000 2.322 33 I HA 0.387 4.540 4.170 -0.028 0.000 0.292 33 I C 0.691 176.739 176.117 -0.115 0.000 1.060 33 I CA 0.574 61.789 61.300 -0.141 0.000 1.309 33 I CB 0.702 38.508 38.000 -0.323 0.000 1.415 33 I HN 0.705 nan 8.210 nan 0.000 0.492 34 S N 4.900 120.568 115.700 -0.052 0.000 2.641 34 S HA 0.353 4.806 4.470 -0.028 0.000 0.239 34 S C 0.654 175.272 174.600 0.030 0.000 1.081 34 S CA 0.036 58.232 58.200 -0.007 0.000 0.904 34 S CB 0.845 64.052 63.200 0.011 0.000 0.803 34 S HN 0.712 nan 8.310 nan 0.000 0.510 35 G N 0.720 109.535 108.800 0.025 0.000 2.563 35 G HA2 0.622 4.565 3.960 -0.028 0.000 0.302 35 G HA3 0.622 4.565 3.960 -0.028 0.000 0.302 35 G C -1.884 173.051 174.900 0.059 0.000 1.301 35 G CA -0.577 44.548 45.100 0.042 0.000 0.965 35 G HN 0.335 nan 8.290 nan 0.000 0.480 36 V N 0.418 120.401 119.914 0.115 0.000 2.610 36 V HA 0.783 4.886 4.120 -0.028 0.000 0.298 36 V C -0.352 175.793 176.094 0.085 0.000 1.067 36 V CA -0.090 62.289 62.300 0.131 0.000 0.894 36 V CB 0.932 32.966 31.823 0.352 0.000 1.015 36 V HN 1.556 nan 8.190 nan 0.000 0.432 37 A N 4.764 127.585 122.820 0.001 0.000 2.306 37 A HA 0.970 5.273 4.320 -0.028 0.000 0.330 37 A C 0.016 177.628 177.584 0.046 0.000 1.146 37 A CA 0.093 52.165 52.037 0.057 0.000 0.827 37 A CB 1.958 21.004 19.000 0.076 0.000 1.178 37 A HN 1.595 nan 8.150 nan 0.000 0.490 38 S N -0.401 115.336 115.700 0.061 0.000 2.745 38 S HA 0.475 4.928 4.470 -0.028 0.000 0.306 38 S C 0.748 175.304 174.600 -0.074 0.000 1.137 38 S CA -0.592 57.630 58.200 0.036 0.000 0.900 38 S CB 1.307 64.492 63.200 -0.025 0.000 1.176 38 S HN 0.629 nan 8.310 nan 0.000 0.520 39 R N 0.449 120.835 120.500 -0.189 0.000 2.235 39 R HA 0.094 4.417 4.340 -0.028 0.000 0.213 39 R C 0.154 176.354 176.300 -0.167 0.000 1.059 39 R CA 0.944 56.851 56.100 -0.322 0.000 0.997 39 R CB 0.017 30.114 30.300 -0.338 0.000 0.884 39 R HN 0.620 nan 8.270 nan 0.000 0.462 40 S N -0.523 115.120 115.700 -0.095 0.000 2.557 40 S HA 0.181 4.634 4.470 -0.028 0.000 0.291 40 S C 0.674 175.258 174.600 -0.028 0.000 1.116 40 S CA -1.003 57.163 58.200 -0.057 0.000 0.992 40 S CB 1.707 64.879 63.200 -0.045 0.000 1.028 40 S HN 0.249 nan 8.310 nan 0.000 0.484 41 L N 0.282 121.496 121.223 -0.015 0.000 2.456 41 L HA 0.183 4.506 4.340 -0.028 0.000 0.224 41 L C 2.165 179.039 176.870 0.007 0.000 1.148 41 L CA 0.672 55.516 54.840 0.006 0.000 0.825 41 L CB -0.610 41.456 42.059 0.010 0.000 0.937 41 L HN 0.637 nan 8.230 nan 0.000 0.450 42 E N 1.780 121.978 120.200 -0.003 0.000 2.063 42 E HA -0.334 3.999 4.350 -0.028 0.000 0.221 42 E C 2.033 178.637 176.600 0.007 0.000 1.052 42 E CA 2.295 58.694 56.400 -0.002 0.000 0.891 42 E CB -0.216 29.478 29.700 -0.009 0.000 0.792 42 E HN 0.574 nan 8.360 nan 0.000 0.482 43 K N -0.087 120.318 120.400 0.008 0.000 2.217 43 K HA -0.028 4.275 4.320 -0.028 0.000 0.202 43 K C 2.050 178.683 176.600 0.055 0.000 1.051 43 K CA 0.780 57.083 56.287 0.027 0.000 0.952 43 K CB -0.038 32.472 32.500 0.016 0.000 0.736 43 K HN 0.113 nan 8.250 nan 0.000 0.453 44 A N 1.965 124.807 122.820 0.037 0.000 1.892 44 A HA -0.239 4.064 4.320 -0.028 0.000 0.218 44 A C 2.067 179.696 177.584 0.074 0.000 1.188 44 A CA 1.834 53.906 52.037 0.059 0.000 0.631 44 A CB -0.474 18.559 19.000 0.055 0.000 0.822 44 A HN 0.298 nan 8.150 nan 0.000 0.447 45 K N -0.619 119.808 120.400 0.046 0.000 2.057 45 K HA -0.067 4.237 4.320 -0.028 0.000 0.206 45 K C 2.214 178.815 176.600 0.002 0.000 1.050 45 K CA 1.168 57.471 56.287 0.028 0.000 0.935 45 K CB -0.297 32.213 32.500 0.018 0.000 0.715 45 K HN 0.394 nan 8.250 nan 0.000 0.439 46 A N 0.606 123.432 122.820 0.009 0.000 1.898 46 A HA -0.140 4.163 4.320 -0.028 0.000 0.216 46 A C 1.964 179.520 177.584 -0.046 0.000 1.181 46 A CA 1.036 53.064 52.037 -0.015 0.000 0.620 46 A CB -0.722 18.278 19.000 0.001 0.000 0.819 46 A HN 0.451 nan 8.150 nan 0.000 0.442 47 F N 1.023 120.890 119.950 -0.139 0.000 2.069 47 F HA -0.147 4.365 4.527 -0.025 0.000 0.298 47 F C 2.601 178.153 175.800 -0.414 0.000 1.113 47 F CA 1.514 59.385 58.000 -0.215 0.000 1.214 47 F CB -0.417 38.477 39.000 -0.177 0.000 0.978 47 F HN 0.256 nan 8.300 nan 0.000 0.474 48 A N -0.600 122.050 122.820 -0.283 0.000 1.917 48 A HA -0.214 4.089 4.320 -0.028 0.000 0.219 48 A C 2.155 179.528 177.584 -0.351 0.000 1.182 48 A CA 2.470 54.180 52.037 -0.546 0.000 0.633 48 A CB -1.417 17.525 19.000 -0.096 0.000 0.819 48 A HN 0.484 nan 8.150 nan 0.000 0.448 49 T N 0.188 114.623 114.554 -0.198 0.000 2.668 49 T HA 0.067 4.400 4.350 -0.028 0.000 0.258 49 T C 2.319 176.901 174.700 -0.195 0.000 1.051 49 T CA 1.617 63.636 62.100 -0.135 0.000 1.155 49 T CB -0.735 68.086 68.868 -0.078 0.000 0.864 49 T HN 0.641 nan 8.240 nan 0.000 0.413 50 A N 2.147 124.824 122.820 -0.239 0.000 1.940 50 A HA -0.222 4.081 4.320 -0.028 0.000 0.221 50 A C 1.759 179.139 177.584 -0.340 0.000 1.190 50 A CA 2.146 54.022 52.037 -0.269 0.000 0.647 50 A CB -0.849 17.974 19.000 -0.294 0.000 0.821 50 A HN 0.628 nan 8.150 nan 0.000 0.457 51 N N -0.963 117.427 118.700 -0.517 0.000 2.321 51 N HA 0.192 4.915 4.740 -0.028 0.000 0.242 51 N C 0.032 175.457 175.510 -0.142 0.000 1.141 51 N CA 0.429 53.220 53.050 -0.430 0.000 0.864 51 N CB 0.065 38.116 38.487 -0.726 0.000 1.100 51 N HN 0.654 nan 8.380 nan 0.000 0.510 52 N N 0.404 119.039 118.700 -0.109 0.000 2.738 52 N HA -0.257 4.466 4.740 -0.028 0.000 0.249 52 N C -1.224 174.366 175.510 0.133 0.000 1.047 52 N CA 0.199 53.241 53.050 -0.015 0.000 0.707 52 N CB -1.320 37.135 38.487 -0.053 0.000 0.937 52 N HN 0.144 nan 8.380 nan 0.000 0.545 53 Y N -0.277 119.970 120.300 -0.087 0.000 2.379 53 Y HA 0.354 4.886 4.550 -0.030 0.000 0.337 53 Y C -1.304 174.574 175.900 -0.037 0.000 1.238 53 Y CA -1.963 56.108 58.100 -0.049 0.000 1.405 53 Y CB -0.137 38.326 38.460 0.004 0.000 1.310 53 Y HN 0.260 nan 8.280 nan 0.000 0.569 54 P HA 0.148 nan 4.420 nan 0.000 0.277 54 P C 0.120 177.458 177.300 0.063 0.000 1.271 54 P CA -0.233 62.888 63.100 0.036 0.000 0.795 54 P CB 0.986 32.683 31.700 -0.005 0.000 1.101 55 E N -0.014 120.212 120.200 0.044 0.000 2.028 55 E HA -0.142 4.191 4.350 -0.028 0.000 0.191 55 E C 1.778 178.408 176.600 0.049 0.000 0.988 55 E CA 1.918 58.344 56.400 0.044 0.000 0.799 55 E CB -1.322 28.396 29.700 0.030 0.000 0.755 55 E HN 0.518 nan 8.360 nan 0.000 0.447 56 S N 0.155 115.878 115.700 0.039 0.000 2.653 56 S HA -0.035 4.418 4.470 -0.028 0.000 0.233 56 S C 0.404 175.036 174.600 0.054 0.000 0.970 56 S CA 0.120 58.344 58.200 0.039 0.000 0.947 56 S CB -0.793 62.424 63.200 0.028 0.000 0.771 56 S HN 0.003 nan 8.310 nan 0.000 0.538 57 T N 3.255 117.852 114.554 0.072 0.000 2.769 57 T HA 0.188 4.521 4.350 -0.028 0.000 0.293 57 T C -0.011 174.773 174.700 0.140 0.000 0.931 57 T CA -0.174 61.986 62.100 0.101 0.000 1.139 57 T CB 0.453 69.407 68.868 0.145 0.000 0.881 57 T HN 0.133 nan 8.240 nan 0.000 0.532 58 K N 4.594 125.086 120.400 0.154 0.000 2.245 58 K HA 0.147 4.450 4.320 -0.028 0.000 0.281 58 K C -0.032 176.769 176.600 0.336 0.000 1.079 58 K CA -0.081 56.334 56.287 0.214 0.000 1.000 58 K CB -0.591 32.086 32.500 0.294 0.000 1.038 58 K HN 0.555 nan 8.250 nan 0.000 0.430 59 I N 5.244 125.945 120.570 0.219 0.000 2.396 59 I HA 0.076 4.229 4.170 -0.028 0.000 0.289 59 I C 0.593 176.821 176.117 0.184 0.000 1.056 59 I CA -0.132 61.297 61.300 0.215 0.000 1.365 59 I CB 0.326 38.400 38.000 0.122 0.000 1.407 59 I HN 0.480 nan 8.210 nan 0.000 0.509 60 H N 4.101 123.201 119.070 0.050 0.000 2.621 60 H HA 0.293 4.831 4.556 -0.031 0.000 0.360 60 H C 0.537 175.876 175.328 0.018 0.000 1.163 60 H CA -0.683 55.386 56.048 0.035 0.000 1.194 60 H CB 2.334 32.122 29.762 0.042 0.000 1.649 60 H HN 0.759 nan 8.280 nan 0.000 0.532 61 G N 0.947 109.808 108.800 0.103 0.000 3.605 61 G HA2 0.160 4.103 3.960 -0.028 0.000 0.277 61 G HA3 0.160 4.103 3.960 -0.028 0.000 0.277 61 G C -0.265 174.631 174.900 -0.007 0.000 1.093 61 G CA -0.077 45.041 45.100 0.030 0.000 0.821 61 G HN 0.499 nan 8.290 nan 0.000 0.532 62 S N -1.672 114.049 115.700 0.036 0.000 2.625 62 S HA 0.469 4.922 4.470 -0.028 0.000 0.271 62 S C 0.183 174.809 174.600 0.043 0.000 1.161 62 S CA -0.753 57.412 58.200 -0.057 0.000 0.820 62 S CB 1.038 64.224 63.200 -0.023 0.000 1.137 62 S HN -0.074 nan 8.310 nan 0.000 0.470 63 Y N 0.855 121.056 120.300 -0.165 0.000 2.200 63 Y HA 0.084 4.611 4.550 -0.038 0.000 0.290 63 Y C 2.569 178.464 175.900 -0.008 0.000 1.137 63 Y CA 1.068 59.011 58.100 -0.262 0.000 1.163 63 Y CB -0.879 37.054 38.460 -0.879 0.000 0.988 63 Y HN 0.660 nan 8.280 nan 0.000 0.518 64 E N -0.052 120.302 120.200 0.258 0.000 2.058 64 E HA -0.206 4.127 4.350 -0.028 0.000 0.194 64 E C 2.490 179.202 176.600 0.187 0.000 0.997 64 E CA 1.358 57.907 56.400 0.248 0.000 0.801 64 E CB -0.569 29.257 29.700 0.210 0.000 0.746 64 E HN 0.334 nan 8.360 nan 0.000 0.450 65 S N 0.378 116.192 115.700 0.190 0.000 2.380 65 S HA -0.194 4.259 4.470 -0.028 0.000 0.229 65 S C 1.981 176.815 174.600 0.389 0.000 1.043 65 S CA 1.354 59.728 58.200 0.292 0.000 1.038 65 S CB -0.155 63.235 63.200 0.317 0.000 0.872 65 S HN 0.216 nan 8.310 nan 0.000 0.456 66 L N 0.730 122.021 121.223 0.112 0.000 2.270 66 L HA 0.335 4.658 4.340 -0.028 0.000 0.210 66 L C 1.976 178.807 176.870 -0.065 0.000 1.104 66 L CA 0.973 55.648 54.840 -0.274 0.000 0.804 66 L CB -0.232 41.612 42.059 -0.359 0.000 0.937 66 L HN 0.339 nan 8.230 nan 0.000 0.450 67 L N -0.882 120.374 121.223 0.054 0.000 2.465 67 L HA -0.112 4.211 4.340 -0.028 0.000 0.224 67 L C 1.685 178.597 176.870 0.070 0.000 1.145 67 L CA 0.902 55.788 54.840 0.076 0.000 0.834 67 L CB -0.229 41.918 42.059 0.147 0.000 0.944 67 L HN 0.362 nan 8.230 nan 0.000 0.451 68 E N -1.193 119.062 120.200 0.091 0.000 2.460 68 E HA -0.039 4.294 4.350 -0.028 0.000 0.200 68 E C 0.333 176.989 176.600 0.095 0.000 1.011 68 E CA -0.286 56.165 56.400 0.086 0.000 0.912 68 E CB 0.408 30.163 29.700 0.092 0.000 0.953 68 E HN 0.170 nan 8.360 nan 0.000 0.494 69 D N 1.378 121.854 120.400 0.126 0.000 2.450 69 D HA -0.036 4.587 4.640 -0.028 0.000 0.247 69 D C -1.827 174.517 176.300 0.073 0.000 1.162 69 D CA -1.517 52.570 54.000 0.144 0.000 0.879 69 D CB 1.200 42.130 40.800 0.216 0.000 1.163 69 D HN -0.041 nan 8.370 nan 0.000 0.472 70 P HA 0.126 nan 4.420 nan 0.000 0.267 70 P C -0.206 177.115 177.300 0.035 0.000 1.289 70 P CA 0.208 63.331 63.100 0.039 0.000 0.866 70 P CB 0.137 31.857 31.700 0.033 0.000 1.309 71 E N 0.141 120.368 120.200 0.046 0.000 2.368 71 E HA 0.167 4.500 4.350 -0.028 0.000 0.188 71 E C 0.149 176.771 176.600 0.036 0.000 1.061 71 E CA -0.030 56.394 56.400 0.040 0.000 0.933 71 E CB 0.046 29.773 29.700 0.045 0.000 1.091 71 E HN 0.179 nan 8.360 nan 0.000 0.458 72 I N 1.997 122.586 120.570 0.032 0.000 2.411 72 I HA 0.094 4.247 4.170 -0.028 0.000 0.284 72 I C 0.319 176.454 176.117 0.030 0.000 1.012 72 I CA -0.416 60.900 61.300 0.027 0.000 1.119 72 I CB 1.546 39.551 38.000 0.008 0.000 1.261 72 I HN 0.025 nan 8.210 nan 0.000 0.448 73 D N 4.599 125.027 120.400 0.046 0.000 2.137 73 D HA 0.089 4.712 4.640 -0.028 0.000 0.202 73 D C 0.795 177.163 176.300 0.113 0.000 0.970 73 D CA 0.843 54.886 54.000 0.072 0.000 0.837 73 D CB 0.935 41.791 40.800 0.092 0.000 0.981 73 D HN 0.552 nan 8.370 nan 0.000 0.475 74 A N 0.436 123.337 122.820 0.135 0.000 2.498 74 A HA 0.634 4.937 4.320 -0.028 0.000 0.298 74 A C -1.232 176.458 177.584 0.177 0.000 1.075 74 A CA -0.625 51.546 52.037 0.223 0.000 0.714 74 A CB 1.536 20.763 19.000 0.378 0.000 1.299 74 A HN 0.055 nan 8.150 nan 0.000 0.407 75 L N 1.958 123.280 121.223 0.166 0.000 2.313 75 L HA 0.358 4.681 4.340 -0.028 0.000 0.283 75 L C -0.872 176.034 176.870 0.059 0.000 1.013 75 L CA -0.801 54.081 54.840 0.071 0.000 0.816 75 L CB 1.422 43.483 42.059 0.004 0.000 1.236 75 L HN 0.800 nan 8.230 nan 0.000 0.419 76 Y N 3.891 124.120 120.300 -0.117 0.000 2.402 76 Y HA 0.313 4.847 4.550 -0.027 0.000 0.333 76 Y C -0.308 175.479 175.900 -0.188 0.000 1.076 76 Y CA -0.763 57.224 58.100 -0.187 0.000 1.299 76 Y CB 1.060 39.430 38.460 -0.149 0.000 1.197 76 Y HN 0.224 nan 8.280 nan 0.000 0.517 77 V N 9.825 129.481 119.914 -0.430 0.000 2.250 77 V HA 0.262 4.365 4.120 -0.028 0.000 0.268 77 V C -2.266 173.409 176.094 -0.700 0.000 1.043 77 V CA -1.452 60.516 62.300 -0.554 0.000 0.814 77 V CB 0.875 32.470 31.823 -0.380 0.000 1.072 77 V HN 0.692 nan 8.190 nan 0.000 0.451 78 P HA 0.269 nan 4.420 nan 0.000 0.226 78 P C -0.044 177.086 177.300 -0.283 0.000 1.758 78 P CA 0.109 62.866 63.100 -0.572 0.000 0.896 78 P CB 0.067 31.393 31.700 -0.624 0.000 1.784 79 L N 0.481 121.596 121.223 -0.179 0.000 2.399 79 L HA 0.426 4.749 4.340 -0.028 0.000 0.265 79 L C -1.940 174.983 176.870 0.089 0.000 1.089 79 L CA -2.706 52.092 54.840 -0.070 0.000 0.802 79 L CB 0.380 42.386 42.059 -0.089 0.000 1.180 79 L HN -0.155 nan 8.230 nan 0.000 0.454 80 P HA -0.033 nan 4.420 nan 0.000 0.266 80 P C 0.545 177.711 177.300 -0.223 0.000 1.186 80 P CA 0.191 63.251 63.100 -0.068 0.000 0.767 80 P CB 0.434 32.110 31.700 -0.040 0.000 0.820 81 T N 0.549 114.881 114.554 -0.370 0.000 2.685 81 T HA -0.205 4.128 4.350 -0.028 0.000 0.268 81 T C 1.689 176.096 174.700 -0.487 0.000 1.034 81 T CA 2.321 64.009 62.100 -0.687 0.000 1.149 81 T CB -0.773 67.889 68.868 -0.344 0.000 0.860 81 T HN 0.622 nan 8.240 nan 0.000 0.449 82 S N 1.000 116.587 115.700 -0.189 0.000 2.522 82 S HA 0.159 4.612 4.470 -0.028 0.000 0.227 82 S C 1.761 176.386 174.600 0.040 0.000 0.986 82 S CA 0.184 58.347 58.200 -0.061 0.000 0.929 82 S CB -0.510 62.676 63.200 -0.023 0.000 0.769 82 S HN 0.434 nan 8.310 nan 0.000 0.529 83 L N 0.653 121.938 121.223 0.103 0.000 2.599 83 L HA 0.158 4.481 4.340 -0.028 0.000 0.230 83 L C 2.114 179.234 176.870 0.417 0.000 1.141 83 L CA 0.443 55.465 54.840 0.303 0.000 0.877 83 L CB -0.640 41.627 42.059 0.347 0.000 1.009 83 L HN 0.514 nan 8.230 nan 0.000 0.447 84 H N -1.314 117.826 119.070 0.117 0.000 2.363 84 H HA -0.137 4.402 4.556 -0.030 0.000 0.301 84 H C 2.350 177.737 175.328 0.098 0.000 1.074 84 H CA 0.903 57.014 56.048 0.104 0.000 1.354 84 H CB 0.498 30.298 29.762 0.063 0.000 1.397 84 H HN 0.102 nan 8.280 nan 0.000 0.516 85 V N 1.265 121.300 119.914 0.201 0.000 2.407 85 V HA -0.251 3.852 4.120 -0.028 0.000 0.248 85 V C 2.320 178.423 176.094 0.014 0.000 1.055 85 V CA 2.199 64.561 62.300 0.103 0.000 1.049 85 V CB -0.220 31.648 31.823 0.075 0.000 0.662 85 V HN 0.462 nan 8.190 nan 0.000 0.455 86 E N -1.258 118.916 120.200 -0.043 0.000 2.006 86 E HA -0.259 4.074 4.350 -0.028 0.000 0.192 86 E C 1.943 178.318 176.600 -0.376 0.000 0.993 86 E CA 1.967 58.196 56.400 -0.285 0.000 0.808 86 E CB -0.438 28.987 29.700 -0.459 0.000 0.764 86 E HN 0.723 nan 8.360 nan 0.000 0.449 87 W N 0.161 121.477 121.300 0.027 0.000 2.595 87 W HA 0.149 4.813 4.660 0.005 0.000 0.257 87 W C 2.180 178.674 176.519 -0.042 0.000 1.267 87 W CA 0.532 57.870 57.345 -0.012 0.000 1.300 87 W CB 0.135 29.563 29.460 -0.055 0.000 1.120 87 W HN 0.251 nan 8.180 nan 0.000 0.618 88 A N 0.748 123.636 122.820 0.113 0.000 1.911 88 A HA -0.046 4.257 4.320 -0.028 0.000 0.212 88 A C 1.895 179.492 177.584 0.022 0.000 1.189 88 A CA 1.191 53.262 52.037 0.057 0.000 0.639 88 A CB -1.015 18.016 19.000 0.052 0.000 0.839 88 A HN 0.328 nan 8.150 nan 0.000 0.449 89 I N -1.581 118.983 120.570 -0.010 0.000 2.118 89 I HA -0.285 3.868 4.170 -0.028 0.000 0.241 89 I C 1.897 177.990 176.117 -0.041 0.000 1.070 89 I CA 2.310 63.588 61.300 -0.037 0.000 1.327 89 I CB -0.500 37.464 38.000 -0.059 0.000 1.034 89 I HN 0.099 nan 8.210 nan 0.000 0.405 90 K N 1.199 121.560 120.400 -0.066 0.000 2.362 90 K HA 0.030 4.333 4.320 -0.028 0.000 0.200 90 K C 2.069 178.689 176.600 0.033 0.000 1.046 90 K CA 1.087 57.346 56.287 -0.047 0.000 0.952 90 K CB -0.130 32.290 32.500 -0.133 0.000 0.753 90 K HN 0.593 nan 8.250 nan 0.000 0.466 91 A N 0.436 123.287 122.820 0.051 0.000 2.132 91 A HA 0.179 4.482 4.320 -0.028 0.000 0.213 91 A C 2.052 179.641 177.584 0.009 0.000 1.154 91 A CA 0.942 53.010 52.037 0.050 0.000 0.753 91 A CB -0.005 19.028 19.000 0.056 0.000 0.826 91 A HN 0.255 nan 8.150 nan 0.000 0.469 92 A N 0.108 122.926 122.820 -0.003 0.000 1.956 92 A HA 0.061 4.364 4.320 -0.028 0.000 0.212 92 A C 1.736 179.300 177.584 -0.034 0.000 1.188 92 A CA 0.964 52.987 52.037 -0.024 0.000 0.675 92 A CB -0.271 18.721 19.000 -0.014 0.000 0.845 92 A HN 0.508 nan 8.150 nan 0.000 0.455 93 E N 0.429 120.614 120.200 -0.025 0.000 2.204 93 E HA -0.131 4.202 4.350 -0.028 0.000 0.195 93 E C 0.867 177.454 176.600 -0.020 0.000 0.990 93 E CA 0.767 57.152 56.400 -0.025 0.000 0.821 93 E CB -0.070 29.614 29.700 -0.027 0.000 0.750 93 E HN 0.295 nan 8.360 nan 0.000 0.477 94 K N 0.177 120.569 120.400 -0.013 0.000 2.505 94 K HA 0.040 4.343 4.320 -0.028 0.000 0.192 94 K C 0.786 177.365 176.600 -0.035 0.000 1.025 94 K CA 0.537 56.818 56.287 -0.010 0.000 1.086 94 K CB 0.215 32.724 32.500 0.013 0.000 0.840 94 K HN 0.239 nan 8.250 nan 0.000 0.514 95 G N 2.442 111.207 108.800 -0.057 0.000 2.366 95 G HA2 -0.314 3.629 3.960 -0.028 0.000 0.299 95 G HA3 -0.314 3.629 3.960 -0.028 0.000 0.299 95 G C -0.426 174.367 174.900 -0.179 0.000 1.020 95 G CA 0.468 45.502 45.100 -0.110 0.000 1.026 95 G HN 0.311 nan 8.290 nan 0.000 0.512 96 K N 0.164 120.479 120.400 -0.143 0.000 2.164 96 K HA 0.450 4.753 4.320 -0.028 0.000 0.258 96 K C 0.252 176.759 176.600 -0.156 0.000 0.951 96 K CA -1.001 55.190 56.287 -0.159 0.000 0.844 96 K CB 1.046 33.526 32.500 -0.033 0.000 1.099 96 K HN 0.377 nan 8.250 nan 0.000 0.435 97 H N 2.602 121.713 119.070 0.069 0.000 2.722 97 H HA 0.153 4.695 4.556 -0.022 0.000 0.328 97 H C -0.044 175.479 175.328 0.325 0.000 1.067 97 H CA 0.203 56.332 56.048 0.135 0.000 1.447 97 H CB 0.412 30.160 29.762 -0.024 0.000 1.469 97 H HN 0.339 nan 8.280 nan 0.000 0.544 98 I N 4.214 125.040 120.570 0.428 0.000 2.330 98 I HA 0.087 4.240 4.170 -0.028 0.000 0.289 98 I C 0.533 176.693 176.117 0.072 0.000 1.001 98 I CA -0.411 61.032 61.300 0.239 0.000 1.193 98 I CB 1.535 39.605 38.000 0.116 0.000 1.345 98 I HN 0.300 nan 8.210 nan 0.000 0.461 99 L N 7.143 128.114 121.223 -0.420 0.000 2.462 99 L HA 0.201 4.524 4.340 -0.028 0.000 0.283 99 L C -0.486 176.286 176.870 -0.163 0.000 1.166 99 L CA -0.503 53.968 54.840 -0.615 0.000 0.964 99 L CB 0.438 41.996 42.059 -0.836 0.000 1.294 99 L HN 0.483 nan 8.230 nan 0.000 0.449 100 L N 4.363 125.523 121.223 -0.105 0.000 2.281 100 L HA 0.238 4.561 4.340 -0.028 0.000 0.285 100 L C 0.458 177.285 176.870 -0.073 0.000 1.074 100 L CA 0.089 54.854 54.840 -0.125 0.000 0.817 100 L CB 0.738 42.757 42.059 -0.068 0.000 1.168 100 L HN 0.390 nan 8.230 nan 0.000 0.434 101 E N 4.501 124.645 120.200 -0.095 0.000 2.413 101 E HA 0.021 4.354 4.350 -0.028 0.000 0.263 101 E C -0.260 176.309 176.600 -0.052 0.000 1.015 101 E CA -0.029 56.371 56.400 0.001 0.000 0.916 101 E CB 0.542 30.248 29.700 0.009 0.000 0.947 101 E HN 0.425 nan 8.360 nan 0.000 0.440 102 K N 3.532 123.799 120.400 -0.222 0.000 2.118 102 K HA 0.400 4.703 4.320 -0.028 0.000 0.264 102 K C -2.526 173.717 176.600 -0.596 0.000 1.000 102 K CA -1.658 54.196 56.287 -0.721 0.000 0.929 102 K CB 0.637 32.416 32.500 -1.200 0.000 1.021 102 K HN 0.093 nan 8.250 nan 0.000 0.463 103 P HA -0.045 nan 4.420 nan 0.000 0.272 103 P C 1.227 178.226 177.300 -0.502 0.000 1.223 103 P CA -0.432 62.062 63.100 -1.010 0.000 0.784 103 P CB 0.555 31.971 31.700 -0.473 0.000 0.923 104 V N -0.812 118.843 119.914 -0.431 0.000 2.427 104 V HA 0.171 4.274 4.120 -0.028 0.000 0.248 104 V C 0.840 177.035 176.094 0.169 0.000 1.051 104 V CA 1.718 63.975 62.300 -0.073 0.000 1.048 104 V CB -1.452 30.180 31.823 -0.318 0.000 0.666 104 V HN 0.800 nan 8.190 nan 0.000 0.456 108 V N 0.018 120.002 119.914 0.117 0.000 2.649 108 V HA -0.073 4.030 4.120 -0.028 0.000 0.248 108 V C 1.661 177.850 176.094 0.157 0.000 1.054 108 V CA 2.480 64.886 62.300 0.176 0.000 1.073 108 V CB -0.973 30.934 31.823 0.141 0.000 0.699 108 V HN 0.827 nan 8.190 nan 0.000 0.463 109 T N 0.516 115.127 114.554 0.095 0.000 2.527 109 T HA -0.349 3.984 4.350 -0.028 0.000 0.258 109 T C 1.631 176.376 174.700 0.074 0.000 1.175 109 T CA 2.601 64.740 62.100 0.065 0.000 1.168 109 T CB -0.474 68.420 68.868 0.044 0.000 0.860 109 T HN 0.656 nan 8.240 nan 0.000 0.429 110 E N -0.270 119.984 120.200 0.090 0.000 2.114 110 E HA -0.179 4.154 4.350 -0.028 0.000 0.199 110 E C 1.962 178.659 176.600 0.161 0.000 1.008 110 E CA 1.447 57.910 56.400 0.105 0.000 0.810 110 E CB -0.305 29.462 29.700 0.112 0.000 0.739 110 E HN 0.506 nan 8.360 nan 0.000 0.456 111 F N 1.993 121.977 119.950 0.057 0.000 2.206 111 F HA -0.101 4.409 4.527 -0.027 0.000 0.298 111 F C 1.676 177.511 175.800 0.058 0.000 1.090 111 F CA 1.123 59.167 58.000 0.073 0.000 1.323 111 F CB 0.013 39.072 39.000 0.099 0.000 1.028 111 F HN -0.141 nan 8.300 nan 0.000 0.492 112 D N 0.639 121.017 120.400 -0.037 0.000 2.144 112 D HA -0.173 4.450 4.640 -0.028 0.000 0.199 112 D C 2.105 178.330 176.300 -0.126 0.000 0.984 112 D CA 1.209 55.130 54.000 -0.132 0.000 0.834 112 D CB -0.221 40.563 40.800 -0.027 0.000 0.955 112 D HN 0.360 nan 8.370 nan 0.000 0.465 113 K N 0.205 120.569 120.400 -0.059 0.000 2.147 113 K HA -0.041 4.262 4.320 -0.028 0.000 0.205 113 K C 2.128 178.684 176.600 -0.074 0.000 1.049 113 K CA 0.619 56.876 56.287 -0.050 0.000 0.936 113 K CB 0.054 32.545 32.500 -0.016 0.000 0.722 113 K HN 0.210 nan 8.250 nan 0.000 0.446 114 I N 0.140 120.650 120.570 -0.100 0.000 2.928 114 I HA -0.156 3.997 4.170 -0.028 0.000 0.266 114 I C 1.861 177.872 176.117 -0.177 0.000 1.234 114 I CA 0.493 61.737 61.300 -0.094 0.000 1.483 114 I CB 0.162 38.156 38.000 -0.010 0.000 1.097 114 I HN -0.078 nan 8.210 nan 0.000 0.455 115 V N 0.311 120.043 119.914 -0.303 0.000 2.500 115 V HA -0.155 3.948 4.120 -0.028 0.000 0.243 115 V C 1.958 177.965 176.094 -0.145 0.000 1.039 115 V CA 1.391 63.511 62.300 -0.300 0.000 1.053 115 V CB -0.382 31.150 31.823 -0.485 0.000 0.695 115 V HN 0.282 nan 8.190 nan 0.000 0.463 116 D N 1.336 121.661 120.400 -0.125 0.000 2.160 116 D HA -0.244 4.379 4.640 -0.028 0.000 0.189 116 D C 2.109 178.377 176.300 -0.053 0.000 1.003 116 D CA 2.111 56.068 54.000 -0.072 0.000 0.846 116 D CB -0.391 40.372 40.800 -0.061 0.000 0.949 116 D HN 0.441 nan 8.370 nan 0.000 0.446 117 A N -0.315 122.472 122.820 -0.055 0.000 2.121 117 A HA -0.123 4.180 4.320 -0.028 0.000 0.218 117 A C 2.375 179.942 177.584 -0.029 0.000 1.154 117 A CA 0.991 53.005 52.037 -0.039 0.000 0.679 117 A CB -0.514 18.462 19.000 -0.039 0.000 0.795 117 A HN 0.375 nan 8.150 nan 0.000 0.458 118 C N -1.220 118.063 119.300 -0.029 0.000 2.512 118 C HA 0.077 4.520 4.460 -0.028 0.000 0.276 118 C C 2.499 177.494 174.990 0.008 0.000 1.368 118 C CA 0.703 59.720 59.018 -0.001 0.000 1.755 118 C CB -0.785 26.965 27.740 0.016 0.000 2.008 118 C HN 0.700 nan 8.230 nan 0.000 0.511 119 E N 1.360 121.556 120.200 -0.006 0.000 2.021 119 E HA -0.036 4.297 4.350 -0.028 0.000 0.189 119 E C 2.412 179.011 176.600 -0.002 0.000 0.980 119 E CA 0.998 57.398 56.400 0.001 0.000 0.803 119 E CB -0.337 29.358 29.700 -0.009 0.000 0.766 119 E HN 0.503 nan 8.360 nan 0.000 0.449 120 A N 1.706 124.518 122.820 -0.012 0.000 1.985 120 A HA -0.266 4.037 4.320 -0.028 0.000 0.223 120 A C 1.625 179.201 177.584 -0.012 0.000 1.189 120 A CA 1.876 53.905 52.037 -0.014 0.000 0.658 120 A CB -0.544 18.444 19.000 -0.020 0.000 0.820 120 A HN 0.242 nan 8.150 nan 0.000 0.464 121 N N -1.672 117.020 118.700 -0.013 0.000 2.200 121 N HA 0.246 4.969 4.740 -0.028 0.000 0.224 121 N C 0.786 176.287 175.510 -0.016 0.000 1.179 121 N CA 0.562 53.600 53.050 -0.020 0.000 0.877 121 N CB 0.616 39.085 38.487 -0.031 0.000 1.072 121 N HN 0.625 nan 8.380 nan 0.000 0.519 122 G N 1.766 110.569 108.800 0.004 0.000 2.249 122 G HA2 -0.266 3.677 3.960 -0.028 0.000 0.273 122 G HA3 -0.266 3.677 3.960 -0.028 0.000 0.273 122 G C 0.228 175.163 174.900 0.060 0.000 1.036 122 G CA 0.863 45.980 45.100 0.028 0.000 0.824 122 G HN 0.259 nan 8.290 nan 0.000 0.504 123 V N -3.573 116.375 119.914 0.057 0.000 2.975 123 V HA 0.862 4.965 4.120 -0.028 0.000 0.318 123 V C 0.286 176.523 176.094 0.238 0.000 1.077 123 V CA -1.475 60.917 62.300 0.153 0.000 1.000 123 V CB 1.992 33.787 31.823 -0.046 0.000 1.066 123 V HN 0.299 nan 8.190 nan 0.000 0.452 124 Q N 1.594 121.639 119.800 0.408 0.000 2.307 124 Q HA 0.549 4.872 4.340 -0.028 0.000 0.259 124 Q C -0.854 175.320 176.000 0.290 0.000 0.998 124 Q CA 0.268 56.193 55.803 0.203 0.000 0.923 124 Q CB 0.768 29.442 28.738 -0.106 0.000 1.196 124 Q HN 0.872 nan 8.270 nan 0.000 0.416 128 G N -0.050 108.797 108.800 0.078 0.000 3.379 128 G HA2 0.251 4.194 3.960 -0.028 0.000 0.253 128 G HA3 0.251 4.194 3.960 -0.028 0.000 0.253 128 G C 0.382 175.391 174.900 0.183 0.000 1.262 128 G CA 0.105 45.252 45.100 0.077 0.000 0.959 128 G HN 0.512 nan 8.290 nan 0.000 0.524 132 V N 0.532 120.062 119.914 -0.640 0.000 3.241 132 V HA -0.065 4.038 4.120 -0.028 0.000 0.269 132 V C 1.470 177.356 176.094 -0.347 0.000 1.151 132 V CA 2.386 64.258 62.300 -0.713 0.000 1.158 132 V CB -1.477 29.869 31.823 -0.796 0.000 0.764 132 V HN 0.263 nan 8.190 nan 0.000 0.508 133 H N -0.595 118.473 119.070 -0.004 0.000 2.592 133 H HA 0.303 4.841 4.556 -0.029 0.000 0.265 133 H C 1.209 176.571 175.328 0.057 0.000 0.955 133 H CA -0.073 56.004 56.048 0.048 0.000 1.175 133 H CB -0.168 29.614 29.762 0.034 0.000 1.433 133 H HN 0.381 nan 8.280 nan 0.000 0.537 134 N N 2.447 121.254 118.700 0.178 0.000 2.357 134 N HA -0.080 4.643 4.740 -0.028 0.000 0.257 134 N C -1.658 173.909 175.510 0.096 0.000 1.250 134 N CA -0.790 52.345 53.050 0.142 0.000 0.862 134 N CB 1.071 39.660 38.487 0.171 0.000 1.066 134 N HN 0.063 nan 8.380 nan 0.000 0.468 135 P HA -0.196 nan 4.420 nan 0.000 0.216 135 P C 1.223 178.533 177.300 0.018 0.000 1.153 135 P CA 1.372 64.500 63.100 0.047 0.000 0.858 135 P CB 0.021 31.751 31.700 0.050 0.000 0.789 136 R N -0.500 120.007 120.500 0.012 0.000 2.198 136 R HA -0.184 4.139 4.340 -0.028 0.000 0.258 136 R C 1.429 177.647 176.300 -0.138 0.000 1.173 136 R CA 2.208 58.257 56.100 -0.085 0.000 0.991 136 R CB -1.016 29.242 30.300 -0.070 0.000 0.879 136 R HN 0.142 nan 8.270 nan 0.000 0.460 137 T N -0.279 114.267 114.554 -0.013 0.000 3.023 137 T HA 0.109 4.442 4.350 -0.028 0.000 0.266 137 T C 1.579 176.260 174.700 -0.032 0.000 1.093 137 T CA 0.775 62.890 62.100 0.024 0.000 1.129 137 T CB 0.124 69.062 68.868 0.117 0.000 0.899 137 T HN 0.484 nan 8.240 nan 0.000 0.491 138 A N 2.081 124.878 122.820 -0.039 0.000 1.854 138 A HA 0.126 4.429 4.320 -0.028 0.000 0.214 138 A C 0.932 178.482 177.584 -0.057 0.000 1.192 138 A CA 0.653 52.668 52.037 -0.037 0.000 0.611 138 A CB -0.516 18.474 19.000 -0.016 0.000 0.832 138 A HN 0.434 nan 8.150 nan 0.000 0.442 139 L N -1.035 120.140 121.223 -0.080 0.000 2.387 139 L HA 0.667 4.990 4.340 -0.028 0.000 0.267 139 L C 0.080 176.828 176.870 -0.204 0.000 1.197 139 L CA 0.448 55.247 54.840 -0.069 0.000 1.070 139 L CB -0.553 41.508 42.059 0.002 0.000 1.349 139 L HN 0.506 nan 8.230 nan 0.000 0.422 140 L N -0.117 121.032 121.223 -0.124 0.000 1.399 140 L HA -0.093 4.230 4.340 -0.028 0.000 0.189 140 L C 1.610 178.422 176.870 -0.098 0.000 1.321 140 L CA 0.431 55.162 54.840 -0.182 0.000 1.354 140 L CB -0.394 41.425 42.059 -0.400 0.000 2.473 140 L HN 0.392 nan 8.230 nan 0.000 0.478 141 K N 0.671 121.019 120.400 -0.088 0.000 2.155 141 K HA -0.088 4.215 4.320 -0.028 0.000 0.203 141 K C 1.599 178.145 176.600 -0.090 0.000 1.052 141 K CA 1.751 57.984 56.287 -0.089 0.000 0.948 141 K CB 0.049 32.517 32.500 -0.054 0.000 0.728 141 K HN 0.393 nan 8.250 nan 0.000 0.448 142 E N -0.050 120.119 120.200 -0.052 0.000 2.046 142 E HA -0.159 4.174 4.350 -0.028 0.000 0.190 142 E C 1.764 178.347 176.600 -0.028 0.000 0.982 142 E CA 0.748 57.128 56.400 -0.033 0.000 0.800 142 E CB -0.034 29.664 29.700 -0.004 0.000 0.756 142 E HN 0.220 nan 8.360 nan 0.000 0.449 143 F N 1.092 120.976 119.950 -0.111 0.000 2.161 143 F HA -0.164 4.346 4.527 -0.029 0.000 0.300 143 F C 1.748 177.415 175.800 -0.223 0.000 1.089 143 F CA 1.160 59.100 58.000 -0.100 0.000 1.282 143 F CB 0.068 39.045 39.000 -0.037 0.000 1.010 143 F HN -0.029 nan 8.300 nan 0.000 0.485 144 L N -0.768 120.232 121.223 -0.372 0.000 2.591 144 L HA 0.030 4.353 4.340 -0.028 0.000 0.228 144 L C 1.708 178.353 176.870 -0.376 0.000 1.133 144 L CA 0.328 54.714 54.840 -0.758 0.000 0.880 144 L CB -0.279 41.416 42.059 -0.606 0.000 1.033 144 L HN 0.003 nan 8.230 nan 0.000 0.450 145 S N -1.935 113.625 115.700 -0.234 0.000 2.523 145 S HA 0.050 4.503 4.470 -0.028 0.000 0.217 145 S C 0.479 175.020 174.600 -0.098 0.000 0.996 145 S CA -0.251 57.871 58.200 -0.129 0.000 0.921 145 S CB 0.066 63.204 63.200 -0.104 0.000 0.829 145 S HN 0.234 nan 8.310 nan 0.000 0.495 146 D N 2.543 122.857 120.400 -0.144 0.000 2.383 146 D HA 0.098 4.721 4.640 -0.028 0.000 0.245 146 D C 1.002 177.255 176.300 -0.078 0.000 1.263 146 D CA 0.051 53.977 54.000 -0.123 0.000 0.936 146 D CB 0.812 41.493 40.800 -0.198 0.000 1.053 146 D HN 0.258 nan 8.370 nan 0.000 0.507 147 S N 2.388 118.054 115.700 -0.057 0.000 2.607 147 S HA -0.005 4.448 4.470 -0.028 0.000 0.224 147 S C 1.138 175.693 174.600 -0.074 0.000 0.969 147 S CA 0.247 58.414 58.200 -0.055 0.000 0.927 147 S CB 0.360 63.530 63.200 -0.050 0.000 0.772 147 S HN 0.494 nan 8.310 nan 0.000 0.533 148 E N 1.066 121.223 120.200 -0.072 0.000 2.279 148 E HA 0.216 4.549 4.350 -0.028 0.000 0.199 148 E C 1.860 178.416 176.600 -0.073 0.000 0.893 148 E CA -0.029 56.330 56.400 -0.068 0.000 0.978 148 E CB 0.171 29.842 29.700 -0.048 0.000 0.964 148 E HN 0.400 nan 8.360 nan 0.000 0.486 149 R N -0.835 119.614 120.500 -0.084 0.000 2.280 149 R HA -0.029 4.294 4.340 -0.028 0.000 0.207 149 R C 1.344 177.552 176.300 -0.153 0.000 1.043 149 R CA 1.009 57.059 56.100 -0.084 0.000 1.006 149 R CB 0.131 30.385 30.300 -0.078 0.000 0.885 149 R HN 0.141 nan 8.270 nan 0.000 0.467 150 F N -1.852 117.881 119.950 -0.362 0.000 2.743 150 F HA 0.291 4.801 4.527 -0.028 0.000 0.356 150 F C 0.872 176.549 175.800 -0.204 0.000 0.845 150 F CA 0.805 58.582 58.000 -0.372 0.000 1.058 150 F CB 0.567 39.122 39.000 -0.742 0.000 0.952 150 F HN 0.067 nan 8.300 nan 0.000 0.620 151 G N 1.793 110.470 108.800 -0.205 0.000 2.562 151 G HA2 -0.287 3.656 3.960 -0.028 0.000 0.250 151 G HA3 -0.287 3.656 3.960 -0.028 0.000 0.250 151 G C -0.739 174.033 174.900 -0.213 0.000 1.269 151 G CA 0.072 45.036 45.100 -0.226 0.000 0.919 151 G HN 0.659 nan 8.290 nan 0.000 0.574 152 Q N -0.369 119.301 119.800 -0.216 0.000 2.286 152 Q HA 0.619 4.942 4.340 -0.028 0.000 0.257 152 Q C 0.166 176.051 176.000 -0.192 0.000 0.941 152 Q CA -0.532 55.181 55.803 -0.150 0.000 0.912 152 Q CB 1.270 29.935 28.738 -0.122 0.000 1.192 152 Q HN 1.369 nan 8.270 nan 0.000 0.410 153 L N 4.081 125.258 121.223 -0.077 0.000 2.453 153 L HA 0.194 4.517 4.340 -0.028 0.000 0.272 153 L C -0.019 176.788 176.870 -0.105 0.000 1.182 153 L CA 0.791 55.609 54.840 -0.035 0.000 0.858 153 L CB 0.564 42.623 42.059 -0.000 0.000 1.120 153 L HN 0.768 nan 8.230 nan 0.000 0.474 154 K N 2.238 122.589 120.400 -0.082 0.000 2.380 154 K HA 0.306 4.609 4.320 -0.028 0.000 0.200 154 K C 0.283 176.863 176.600 -0.034 0.000 1.201 154 K CA 0.449 56.696 56.287 -0.066 0.000 0.916 154 K CB 0.355 32.819 32.500 -0.059 0.000 1.187 154 K HN 0.680 nan 8.250 nan 0.000 0.498 155 T N 0.019 114.572 114.554 -0.003 0.000 2.840 155 T HA 0.479 4.812 4.350 -0.028 0.000 0.317 155 T C -2.126 172.606 174.700 0.053 0.000 1.401 155 T CA -0.563 61.557 62.100 0.034 0.000 1.028 155 T CB 1.736 70.647 68.868 0.071 0.000 1.317 155 T HN -0.120 nan 8.240 nan 0.000 0.495 156 V N 3.315 123.270 119.914 0.068 0.000 2.668 156 V HA 0.735 4.838 4.120 -0.028 0.000 0.304 156 V C -1.747 174.405 176.094 0.096 0.000 1.071 156 V CA -0.390 61.949 62.300 0.065 0.000 0.894 156 V CB 2.030 33.866 31.823 0.022 0.000 1.008 156 V HN 0.957 nan 8.190 nan 0.000 0.425 157 Q N 3.455 123.304 119.800 0.080 0.000 2.316 157 Q HA 0.784 5.107 4.340 -0.028 0.000 0.264 157 Q C -0.874 175.170 176.000 0.072 0.000 0.987 157 Q CA -0.034 55.832 55.803 0.106 0.000 0.852 157 Q CB 2.196 30.997 28.738 0.105 0.000 1.287 157 Q HN 0.831 nan 8.270 nan 0.000 0.448 158 S N 0.962 116.734 115.700 0.120 0.000 2.540 158 S HA 0.818 5.271 4.470 -0.028 0.000 0.275 158 S C -1.325 173.425 174.600 0.249 0.000 1.123 158 S CA -0.551 57.721 58.200 0.120 0.000 0.907 158 S CB 0.539 63.780 63.200 0.069 0.000 1.081 158 S HN 0.816 nan 8.310 nan 0.000 0.476 159 C N 2.386 121.877 119.300 0.317 0.000 3.323 159 C HA 0.980 5.423 4.460 -0.028 0.000 0.324 159 C C -1.927 173.380 174.990 0.528 0.000 1.428 159 C CA -0.884 58.383 59.018 0.415 0.000 1.368 159 C CB 1.059 29.057 27.740 0.430 0.000 1.731 159 C HN 0.806 nan 8.230 nan 0.000 0.455 160 F N 2.100 122.222 119.950 0.287 0.000 2.623 160 F HA 0.725 5.235 4.527 -0.029 0.000 0.323 160 F C -0.555 175.368 175.800 0.205 0.000 1.158 160 F CA 0.018 58.160 58.000 0.237 0.000 1.030 160 F CB 1.749 40.885 39.000 0.226 0.000 1.280 160 F HN 1.344 nan 8.300 nan 0.000 0.474 161 S N 5.805 121.499 115.700 -0.010 0.000 2.556 161 S HA 0.938 5.391 4.470 -0.028 0.000 0.271 161 S C -1.449 173.100 174.600 -0.086 0.000 1.135 161 S CA -0.553 57.545 58.200 -0.169 0.000 0.858 161 S CB 2.368 65.619 63.200 0.084 0.000 1.114 161 S HN 1.172 nan 8.310 nan 0.000 0.468 162 F N -0.986 118.863 119.950 -0.169 0.000 2.711 162 F HA 0.931 5.441 4.527 -0.029 0.000 0.313 162 F C -0.956 174.782 175.800 -0.104 0.000 1.141 162 F CA -1.096 56.841 58.000 -0.104 0.000 0.941 162 F CB 1.054 39.977 39.000 -0.129 0.000 1.349 162 F HN 0.861 nan 8.300 nan 0.000 0.464 163 A N 1.510 124.445 122.820 0.191 0.000 2.412 163 A HA 0.652 4.955 4.320 -0.028 0.000 0.334 163 A C 0.221 177.805 177.584 -0.000 0.000 1.419 163 A CA -0.295 51.761 52.037 0.032 0.000 0.930 163 A CB -0.567 18.465 19.000 0.053 0.000 1.149 163 A HN 1.463 nan 8.150 nan 0.000 0.515 164 G N 2.854 111.518 108.800 -0.227 0.000 2.272 164 G HA2 0.350 4.293 3.960 -0.028 0.000 0.247 164 G HA3 0.350 4.293 3.960 -0.028 0.000 0.247 164 G C 0.072 174.964 174.900 -0.013 0.000 1.272 164 G CA 0.176 45.059 45.100 -0.362 0.000 0.921 164 G HN 0.849 nan 8.290 nan 0.000 0.495 165 D N 1.148 121.581 120.400 0.055 0.000 2.356 165 D HA 0.053 4.676 4.640 -0.028 0.000 0.258 165 D C 1.256 177.642 176.300 0.143 0.000 1.279 165 D CA -0.322 53.733 54.000 0.092 0.000 1.016 165 D CB 0.693 41.541 40.800 0.079 0.000 1.107 165 D HN 0.446 nan 8.370 nan 0.000 0.544 166 E N -0.920 119.342 120.200 0.103 0.000 2.047 166 E HA -0.194 4.139 4.350 -0.028 0.000 0.191 166 E C 1.323 177.981 176.600 0.096 0.000 0.987 166 E CA 1.335 57.790 56.400 0.092 0.000 0.799 166 E CB -0.143 29.593 29.700 0.060 0.000 0.752 166 E HN 0.549 nan 8.360 nan 0.000 0.449 167 D N 0.566 121.021 120.400 0.091 0.000 2.087 167 D HA -0.218 4.405 4.640 -0.028 0.000 0.192 167 D C 1.749 178.091 176.300 0.069 0.000 0.993 167 D CA 1.024 55.063 54.000 0.066 0.000 0.828 167 D CB -0.331 40.506 40.800 0.061 0.000 0.968 167 D HN 0.107 nan 8.370 nan 0.000 0.448 168 F N 0.669 120.612 119.950 -0.010 0.000 2.085 168 F HA -0.224 4.286 4.527 -0.028 0.000 0.299 168 F C 2.063 177.838 175.800 -0.041 0.000 1.096 168 F CA 1.612 59.594 58.000 -0.031 0.000 1.227 168 F CB -0.243 38.747 39.000 -0.017 0.000 0.983 168 F HN 0.049 nan 8.300 nan 0.000 0.482 169 L N -0.704 120.645 121.223 0.210 0.000 2.313 169 L HA -0.089 4.234 4.340 -0.028 0.000 0.214 169 L C 2.151 179.019 176.870 -0.004 0.000 1.119 169 L CA 0.886 55.809 54.840 0.138 0.000 0.809 169 L CB -0.355 41.831 42.059 0.211 0.000 0.933 169 L HN 0.108 nan 8.230 nan 0.000 0.449 170 K N -0.515 119.876 120.400 -0.015 0.000 2.099 170 K HA 0.043 4.346 4.320 -0.028 0.000 0.203 170 K C 1.651 178.200 176.600 -0.085 0.000 1.047 170 K CA 0.817 57.086 56.287 -0.031 0.000 0.963 170 K CB 0.261 32.758 32.500 -0.005 0.000 0.759 170 K HN 0.155 nan 8.250 nan 0.000 0.451 171 N N 0.243 118.868 118.700 -0.125 0.000 2.407 171 N HA -0.025 4.698 4.740 -0.028 0.000 0.182 171 N C -0.419 174.964 175.510 -0.212 0.000 1.079 171 N CA 0.136 53.106 53.050 -0.134 0.000 0.882 171 N CB 0.155 38.594 38.487 -0.079 0.000 1.106 171 N HN 0.109 nan 8.380 nan 0.000 0.461 172 D N 1.123 121.288 120.400 -0.392 0.000 2.506 172 D HA -0.051 4.572 4.640 -0.028 0.000 0.234 172 D C 1.867 177.972 176.300 -0.324 0.000 1.143 172 D CA 0.109 53.823 54.000 -0.476 0.000 0.871 172 D CB 0.905 41.041 40.800 -1.107 0.000 1.190 172 D HN 0.194 nan 8.370 nan 0.000 0.459 173 I N 0.543 120.990 120.570 -0.205 0.000 2.567 173 I HA -0.146 4.007 4.170 -0.028 0.000 0.257 173 I C 1.512 177.571 176.117 -0.096 0.000 1.184 173 I CA 0.779 62.007 61.300 -0.120 0.000 1.451 173 I CB -0.134 37.821 38.000 -0.075 0.000 1.089 173 I HN 0.272 nan 8.210 nan 0.000 0.441 174 R N 1.225 121.646 120.500 -0.132 0.000 2.316 174 R HA 0.015 4.338 4.340 -0.028 0.000 0.202 174 R C 1.705 178.059 176.300 0.090 0.000 1.029 174 R CA 1.253 57.361 56.100 0.013 0.000 1.018 174 R CB -0.020 30.317 30.300 0.062 0.000 0.888 174 R HN 0.623 nan 8.270 nan 0.000 0.471 175 V N -2.814 117.062 119.914 -0.064 0.000 3.380 175 V HA 0.268 4.371 4.120 -0.028 0.000 0.307 175 V C -0.264 175.823 176.094 -0.012 0.000 1.434 175 V CA -0.388 61.917 62.300 0.009 0.000 1.075 175 V CB 0.301 32.093 31.823 -0.051 0.000 0.954 175 V HN -0.141 nan 8.190 nan 0.000 0.444 176 K N 2.732 123.113 120.400 -0.031 0.000 2.234 176 K HA 0.484 4.787 4.320 -0.028 0.000 0.277 176 K C -1.916 174.678 176.600 -0.010 0.000 1.038 176 K CA -2.565 53.707 56.287 -0.025 0.000 0.888 176 K CB 1.702 34.177 32.500 -0.041 0.000 1.091 176 K HN 0.096 nan 8.250 nan 0.000 0.467 177 P HA -0.117 nan 4.420 nan 0.000 0.218 177 P C 1.035 178.330 177.300 -0.008 0.000 1.149 177 P CA 1.021 64.119 63.100 -0.004 0.000 0.817 177 P CB 0.330 32.028 31.700 -0.003 0.000 0.785 178 G N -1.516 107.279 108.800 -0.009 0.000 2.777 178 G HA2 0.094 4.037 3.960 -0.028 0.000 0.211 178 G HA3 0.094 4.037 3.960 -0.028 0.000 0.211 178 G C 1.204 176.097 174.900 -0.011 0.000 1.149 178 G CA 0.216 45.312 45.100 -0.007 0.000 0.785 178 G HN 0.201 nan 8.290 nan 0.000 0.536 179 L N -0.679 120.532 121.223 -0.020 0.000 2.838 179 L HA 0.380 4.703 4.340 -0.028 0.000 0.184 179 L C 0.175 177.016 176.870 -0.050 0.000 1.336 179 L CA -0.303 54.518 54.840 -0.031 0.000 2.330 179 L CB -0.087 41.952 42.059 -0.034 0.000 2.220 179 L HN -0.198 nan 8.230 nan 0.000 1.026 180 D N 0.736 121.111 120.400 -0.042 0.000 2.845 180 D HA 0.154 4.777 4.640 -0.028 0.000 0.235 180 D C 0.949 177.250 176.300 0.002 0.000 1.158 180 D CA 0.107 54.086 54.000 -0.035 0.000 0.990 180 D CB 0.470 41.266 40.800 -0.005 0.000 1.094 180 D HN 0.424 nan 8.370 nan 0.000 0.486 181 G N -0.016 108.774 108.800 -0.016 0.000 2.956 181 G HA2 -0.077 3.866 3.960 -0.028 0.000 0.207 181 G HA3 -0.077 3.866 3.960 -0.028 0.000 0.207 181 G C 1.174 176.077 174.900 0.004 0.000 1.162 181 G CA -0.023 45.077 45.100 0.000 0.000 0.796 181 G HN 0.395 nan 8.290 nan 0.000 0.527 182 L N 0.029 121.253 121.223 0.002 0.000 2.591 182 L HA 0.200 4.523 4.340 -0.028 0.000 0.228 182 L C 2.208 179.078 176.870 0.000 0.000 1.133 182 L CA 0.159 54.998 54.840 -0.002 0.000 0.880 182 L CB -0.484 41.572 42.059 -0.005 0.000 1.033 182 L HN 0.350 nan 8.230 nan 0.000 0.450 183 G N 1.081 109.921 108.800 0.067 0.000 2.672 183 G HA2 -0.482 3.461 3.960 -0.028 0.000 0.324 183 G HA3 -0.482 3.461 3.960 -0.028 0.000 0.324 183 G C 1.081 175.902 174.900 -0.132 0.000 1.286 183 G CA 0.776 45.953 45.100 0.128 0.000 1.004 183 G HN 0.369 nan 8.290 nan 0.000 0.548 184 A N -1.419 120.953 122.820 -0.747 0.000 1.930 184 A HA 0.254 4.557 4.320 -0.028 0.000 0.217 184 A C 2.554 179.885 177.584 -0.422 0.000 1.175 184 A CA 2.569 53.900 52.037 -1.177 0.000 0.627 184 A CB -0.339 17.835 19.000 -1.378 0.000 0.815 184 A HN 1.512 nan 8.150 nan 0.000 0.443 185 L N 0.134 121.203 121.223 -0.256 0.000 2.017 185 L HA -0.019 4.304 4.340 -0.028 0.000 0.208 185 L C 2.375 179.258 176.870 0.023 0.000 1.073 185 L CA 2.471 57.252 54.840 -0.098 0.000 0.745 185 L CB -1.151 40.859 42.059 -0.082 0.000 0.894 185 L HN 0.280 nan 8.230 nan 0.000 0.432 186 G N -1.444 107.369 108.800 0.021 0.000 2.402 186 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.216 186 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.216 186 G C 1.303 176.244 174.900 0.069 0.000 1.162 186 G CA 0.907 46.044 45.100 0.061 0.000 0.777 186 G HN 0.496 nan 8.290 nan 0.000 0.539 187 D N 0.034 120.515 120.400 0.135 0.000 2.162 187 D HA 0.208 4.831 4.640 -0.028 0.000 0.205 187 D C 2.520 179.061 176.300 0.403 0.000 0.964 187 D CA 1.341 55.499 54.000 0.263 0.000 0.847 187 D CB -0.132 40.975 40.800 0.512 0.000 0.988 187 D HN 0.220 nan 8.370 nan 0.000 0.480 188 A N -0.341 122.679 122.820 0.333 0.000 1.944 188 A HA 0.352 4.655 4.320 -0.028 0.000 0.207 188 A C 2.260 180.124 177.584 0.467 0.000 1.265 188 A CA 0.948 53.298 52.037 0.522 0.000 0.712 188 A CB -0.928 18.101 19.000 0.049 0.000 0.915 188 A HN 0.280 nan 8.150 nan 0.000 0.470 189 G N -0.573 108.352 108.800 0.208 0.000 2.513 189 G HA2 -0.358 3.585 3.960 -0.028 0.000 0.219 189 G HA3 -0.358 3.585 3.960 -0.028 0.000 0.219 189 G C 1.460 176.522 174.900 0.270 0.000 1.160 189 G CA 1.166 46.374 45.100 0.180 0.000 0.767 189 G HN 0.631 nan 8.290 nan 0.000 0.571 190 W N 0.671 122.004 121.300 0.055 0.000 2.257 190 W HA -0.307 4.336 4.660 -0.028 0.000 0.325 190 W C 2.164 178.741 176.519 0.098 0.000 1.296 190 W CA 2.088 59.424 57.345 -0.015 0.000 1.297 190 W CB -0.599 28.741 29.460 -0.200 0.000 1.131 190 W HN 0.395 nan 8.180 nan 0.000 0.492 191 Y N 0.164 120.774 120.300 0.517 0.000 2.263 191 Y HA -0.058 4.476 4.550 -0.028 0.000 0.292 191 Y C 2.776 178.961 175.900 0.475 0.000 1.130 191 Y CA 2.074 60.471 58.100 0.496 0.000 1.179 191 Y CB -1.477 37.168 38.460 0.309 0.000 0.998 191 Y HN -0.014 nan 8.280 nan 0.000 0.532 192 A N 0.276 123.424 122.820 0.547 0.000 1.873 192 A HA -0.128 4.175 4.320 -0.028 0.000 0.215 192 A C 2.225 179.967 177.584 0.263 0.000 1.186 192 A CA 1.582 53.866 52.037 0.412 0.000 0.616 192 A CB -1.090 18.114 19.000 0.340 0.000 0.823 192 A HN 0.417 nan 8.150 nan 0.000 0.442 193 I N -0.699 119.976 120.570 0.175 0.000 2.194 193 I HA -0.304 3.849 4.170 -0.028 0.000 0.246 193 I C 2.669 178.825 176.117 0.066 0.000 1.093 193 I CA 1.873 63.215 61.300 0.070 0.000 1.355 193 I CB -0.233 37.747 38.000 -0.034 0.000 1.046 193 I HN 0.288 nan 8.210 nan 0.000 0.413 194 R N 1.509 122.047 120.500 0.063 0.000 2.096 194 R HA -0.112 4.211 4.340 -0.028 0.000 0.235 194 R C 2.073 178.563 176.300 0.317 0.000 1.127 194 R CA 1.824 57.989 56.100 0.108 0.000 0.968 194 R CB -0.639 29.746 30.300 0.141 0.000 0.861 194 R HN 0.379 nan 8.270 nan 0.000 0.440 195 A N -1.398 121.670 122.820 0.414 0.000 1.970 195 A HA -0.034 4.269 4.320 -0.028 0.000 0.216 195 A C 2.183 179.858 177.584 0.151 0.000 1.170 195 A CA 1.649 53.888 52.037 0.336 0.000 0.645 195 A CB -0.724 18.293 19.000 0.029 0.000 0.816 195 A HN 0.403 nan 8.150 nan 0.000 0.447 196 T N -0.010 114.632 114.554 0.147 0.000 2.867 196 T HA 0.013 4.346 4.350 -0.028 0.000 0.268 196 T C 1.683 176.483 174.700 0.167 0.000 1.057 196 T CA 1.281 63.470 62.100 0.149 0.000 1.136 196 T CB -0.280 68.703 68.868 0.192 0.000 0.874 196 T HN 0.364 nan 8.240 nan 0.000 0.466 197 L N 0.003 121.322 121.223 0.161 0.000 2.162 197 L HA 0.179 4.502 4.340 -0.028 0.000 0.205 197 L C 2.198 179.109 176.870 0.069 0.000 1.086 197 L CA 0.471 55.410 54.840 0.165 0.000 0.778 197 L CB -0.372 41.781 42.059 0.158 0.000 0.928 197 L HN 0.216 nan 8.230 nan 0.000 0.446 198 L N 0.169 121.455 121.223 0.105 0.000 1.921 198 L HA -0.246 4.077 4.340 -0.028 0.000 0.219 198 L C 2.762 179.500 176.870 -0.220 0.000 1.081 198 L CA 1.933 56.787 54.840 0.023 0.000 0.771 198 L CB -0.502 41.672 42.059 0.192 0.000 0.888 198 L HN 0.199 nan 8.230 nan 0.000 0.433 199 A N -0.285 122.470 122.820 -0.109 0.000 1.969 199 A HA -0.330 3.973 4.320 -0.028 0.000 0.223 199 A C 1.835 179.275 177.584 -0.240 0.000 1.218 199 A CA 2.466 54.400 52.037 -0.170 0.000 0.667 199 A CB -1.201 17.731 19.000 -0.114 0.000 0.826 199 A HN 0.768 nan 8.150 nan 0.000 0.472 200 N N 0.169 118.727 118.700 -0.238 0.000 2.413 200 N HA -0.038 4.685 4.740 -0.028 0.000 0.207 200 N C 0.054 175.372 175.510 -0.321 0.000 1.206 200 N CA 0.361 53.222 53.050 -0.315 0.000 0.832 200 N CB -0.473 37.810 38.487 -0.341 0.000 1.037 200 N HN 0.628 nan 8.380 nan 0.000 0.467 201 N N 0.803 119.204 118.700 -0.498 0.000 2.716 201 N HA -0.247 4.476 4.740 -0.028 0.000 0.250 201 N C -0.847 174.345 175.510 -0.531 0.000 1.033 201 N CA 0.303 52.925 53.050 -0.714 0.000 0.727 201 N CB -0.840 37.439 38.487 -0.347 0.000 0.950 201 N HN 0.234 nan 8.380 nan 0.000 0.541 202 F N -2.329 117.624 119.950 0.005 0.000 2.926 202 F HA -0.228 4.283 4.527 -0.027 0.000 0.288 202 F C 0.118 175.940 175.800 0.038 0.000 0.756 202 F CA 0.867 58.863 58.000 -0.007 0.000 1.292 202 F CB -2.157 36.806 39.000 -0.062 0.000 1.482 202 F HN 0.242 nan 8.300 nan 0.000 0.400 203 E N 1.562 121.886 120.200 0.208 0.000 2.134 203 E HA 0.458 4.791 4.350 -0.028 0.000 0.278 203 E C 0.174 176.975 176.600 0.334 0.000 0.959 203 E CA -1.249 55.302 56.400 0.253 0.000 0.783 203 E CB 1.659 31.514 29.700 0.258 0.000 1.095 203 E HN -0.064 nan 8.360 nan 0.000 0.399 204 L N 4.836 126.154 121.223 0.158 0.000 2.573 204 L HA 0.010 4.333 4.340 -0.028 0.000 0.290 204 L C -1.434 175.357 176.870 -0.131 0.000 1.247 204 L CA -0.645 54.208 54.840 0.021 0.000 0.876 204 L CB -0.762 41.279 42.059 -0.030 0.000 1.123 204 L HN 0.437 nan 8.230 nan 0.000 0.505 205 P HA 0.060 nan 4.420 nan 0.000 0.285 205 P C 0.235 177.167 177.300 -0.613 0.000 1.282 205 P CA -0.167 62.084 63.100 -1.416 0.000 0.778 205 P CB 1.016 31.898 31.700 -1.365 0.000 1.222 206 K N -1.200 118.909 120.400 -0.485 0.000 2.262 206 K HA 0.119 4.422 4.320 -0.028 0.000 0.200 206 K C 1.096 177.588 176.600 -0.179 0.000 1.058 206 K CA 1.129 57.283 56.287 -0.222 0.000 0.974 206 K CB -0.230 32.197 32.500 -0.122 0.000 0.910 206 K HN 0.638 nan 8.250 nan 0.000 0.484 207 T N -1.621 112.812 114.554 -0.200 0.000 2.907 207 T HA 0.652 4.985 4.350 -0.028 0.000 0.290 207 T C -0.519 174.084 174.700 -0.163 0.000 1.066 207 T CA -0.787 61.231 62.100 -0.137 0.000 1.012 207 T CB 2.258 71.081 68.868 -0.075 0.000 1.184 207 T HN -0.205 nan 8.240 nan 0.000 0.522 208 V N 1.061 120.911 119.914 -0.107 0.000 2.733 208 V HA 0.691 4.794 4.120 -0.028 0.000 0.306 208 V C -0.829 175.235 176.094 -0.050 0.000 1.084 208 V CA -0.690 61.550 62.300 -0.100 0.000 0.905 208 V CB 2.440 34.201 31.823 -0.104 0.000 1.010 208 V HN 1.245 nan 8.190 nan 0.000 0.424 209 T N 3.194 117.731 114.554 -0.029 0.000 2.937 209 T HA 0.703 5.036 4.350 -0.028 0.000 0.297 209 T C -0.079 174.627 174.700 0.009 0.000 0.991 209 T CA -0.278 61.836 62.100 0.024 0.000 0.990 209 T CB 1.715 70.623 68.868 0.066 0.000 0.991 209 T HN 0.984 nan 8.240 nan 0.000 0.440 210 A N 2.782 125.633 122.820 0.053 0.000 2.386 210 A HA 0.680 4.983 4.320 -0.028 0.000 0.248 210 A C -0.317 177.352 177.584 0.142 0.000 1.082 210 A CA -0.382 51.673 52.037 0.029 0.000 0.789 210 A CB -0.139 18.986 19.000 0.208 0.000 1.025 210 A HN 0.647 nan 8.150 nan 0.000 0.490 211 F N 1.563 121.552 119.950 0.064 0.000 2.456 211 F HA 0.356 4.866 4.527 -0.027 0.000 0.358 211 F C -1.780 173.798 175.800 -0.371 0.000 1.095 211 F CA -2.357 55.596 58.000 -0.078 0.000 1.216 211 F CB -0.361 38.634 39.000 -0.007 0.000 1.125 211 F HN 0.305 nan 8.300 nan 0.000 0.549 212 P HA 0.161 nan 4.420 nan 0.000 0.269 212 P C 0.609 177.675 177.300 -0.390 0.000 1.211 212 P CA 0.888 63.327 63.100 -1.101 0.000 0.781 212 P CB 0.479 31.812 31.700 -0.611 0.000 0.877 213 G N 0.063 108.720 108.800 -0.238 0.000 2.137 213 G HA2 -0.086 3.857 3.960 -0.028 0.000 0.237 213 G HA3 -0.086 3.857 3.960 -0.028 0.000 0.237 213 G C 0.404 175.370 174.900 0.110 0.000 1.002 213 G CA -0.162 44.947 45.100 0.015 0.000 0.702 213 G HN 0.801 nan 8.290 nan 0.000 0.515 214 A N -0.785 122.153 122.820 0.197 0.000 2.561 214 A HA 0.521 4.824 4.320 -0.028 0.000 0.234 214 A C 0.664 178.313 177.584 0.110 0.000 1.055 214 A CA 0.861 52.998 52.037 0.167 0.000 0.756 214 A CB 0.701 19.839 19.000 0.230 0.000 0.986 214 A HN 1.279 nan 8.150 nan 0.000 0.505 215 V N 3.983 123.927 119.914 0.049 0.000 2.384 215 V HA 0.345 4.448 4.120 -0.028 0.000 0.287 215 V C -0.365 175.739 176.094 0.017 0.000 1.020 215 V CA -0.385 61.938 62.300 0.039 0.000 0.850 215 V CB 1.011 32.855 31.823 0.035 0.000 0.987 215 V HN 0.719 nan 8.190 nan 0.000 0.436 216 L N 5.259 126.498 121.223 0.028 0.000 2.334 216 L HA 0.550 4.873 4.340 -0.028 0.000 0.275 216 L C 0.444 177.335 176.870 0.034 0.000 1.036 216 L CA -0.117 54.735 54.840 0.021 0.000 0.807 216 L CB 1.744 43.813 42.059 0.016 0.000 1.231 216 L HN 0.830 nan 8.230 nan 0.000 0.438 217 N N 0.708 119.432 118.700 0.040 0.000 2.322 217 N HA 0.061 4.784 4.740 -0.028 0.000 0.270 217 N C 0.492 176.020 175.510 0.030 0.000 1.286 217 N CA -0.198 52.879 53.050 0.044 0.000 0.948 217 N CB 0.175 38.696 38.487 0.057 0.000 1.164 217 N HN 0.578 nan 8.380 nan 0.000 0.551 218 E N -1.062 119.154 120.200 0.027 0.000 2.153 218 E HA -0.122 4.211 4.350 -0.028 0.000 0.194 218 E C 1.192 177.800 176.600 0.013 0.000 0.988 218 E CA 1.351 57.762 56.400 0.019 0.000 0.811 218 E CB -0.246 29.465 29.700 0.017 0.000 0.746 218 E HN 0.710 nan 8.360 nan 0.000 0.466 219 A N 0.191 123.018 122.820 0.013 0.000 2.235 219 A HA 0.183 4.486 4.320 -0.028 0.000 0.208 219 A C 1.643 179.231 177.584 0.006 0.000 1.172 219 A CA 0.864 52.906 52.037 0.008 0.000 0.786 219 A CB -0.336 18.667 19.000 0.006 0.000 0.804 219 A HN 0.329 nan 8.150 nan 0.000 0.479 220 G N -1.507 107.299 108.800 0.009 0.000 2.136 220 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.242 220 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.242 220 G C 0.120 175.022 174.900 0.002 0.000 0.989 220 G CA 0.166 45.268 45.100 0.003 0.000 0.682 220 G HN 0.782 nan 8.290 nan 0.000 0.522 221 V N 1.424 121.346 119.914 0.014 0.000 2.498 221 V HA 0.434 4.537 4.120 -0.028 0.000 0.279 221 V C 1.267 177.370 176.094 0.015 0.000 1.048 221 V CA -0.603 61.709 62.300 0.021 0.000 0.967 221 V CB 1.462 33.314 31.823 0.049 0.000 0.988 221 V HN 0.317 nan 8.190 nan 0.000 0.473 222 I N 5.403 125.959 120.570 -0.024 0.000 2.587 222 I HA 0.032 4.185 4.170 -0.028 0.000 0.284 222 I C 0.983 177.020 176.117 -0.133 0.000 1.134 222 I CA 0.489 61.742 61.300 -0.077 0.000 1.410 222 I CB 0.513 38.442 38.000 -0.118 0.000 1.392 222 I HN 0.590 nan 8.210 nan 0.000 0.545 223 L N 5.091 126.252 121.223 -0.103 0.000 2.515 223 L HA 0.202 4.525 4.340 -0.028 0.000 0.223 223 L C 0.489 177.197 176.870 -0.269 0.000 1.079 223 L CA 0.186 54.953 54.840 -0.121 0.000 0.857 223 L CB -0.083 42.012 42.059 0.059 0.000 1.050 223 L HN 0.741 nan 8.230 nan 0.000 0.476 224 S N -0.589 114.981 115.700 -0.217 0.000 2.537 224 S HA 0.666 5.119 4.470 -0.028 0.000 0.271 224 S C -0.726 173.733 174.600 -0.235 0.000 1.148 224 S CA -0.912 57.112 58.200 -0.293 0.000 0.868 224 S CB 1.958 65.052 63.200 -0.176 0.000 1.115 224 S HN 0.248 nan 8.310 nan 0.000 0.461 225 C N -0.298 118.786 119.300 -0.361 0.000 3.231 225 C HA 1.009 5.452 4.460 -0.028 0.000 0.343 225 C C 0.105 174.913 174.990 -0.302 0.000 1.349 225 C CA 0.228 59.124 59.018 -0.203 0.000 1.209 225 C CB 0.798 28.469 27.740 -0.116 0.000 1.475 225 C HN 1.862 nan 8.230 nan 0.000 0.460 226 G N -0.231 108.444 108.800 -0.208 0.000 2.788 226 G HA2 1.138 5.081 3.960 -0.028 0.000 0.293 226 G HA3 1.138 5.081 3.960 -0.028 0.000 0.293 226 G C -0.991 173.175 174.900 -1.223 0.000 1.392 226 G CA -0.087 44.712 45.100 -0.501 0.000 0.810 226 G HN 2.557 nan 8.290 nan 0.000 0.508 227 A N -0.791 121.058 122.820 -1.617 0.000 2.583 227 A HA 0.816 5.119 4.320 -0.028 0.000 0.292 227 A C -0.390 176.935 177.584 -0.432 0.000 1.045 227 A CA 0.204 51.650 52.037 -0.987 0.000 0.672 227 A CB 0.924 19.697 19.000 -0.379 0.000 1.283 227 A HN 2.119 nan 8.150 nan 0.000 0.419 228 S N 0.207 115.879 115.700 -0.047 0.000 2.578 228 S HA 0.874 5.327 4.470 -0.028 0.000 0.301 228 S C -0.629 173.981 174.600 0.015 0.000 1.091 228 S CA -0.743 57.526 58.200 0.116 0.000 1.032 228 S CB 1.149 64.497 63.200 0.248 0.000 1.064 228 S HN 0.911 nan 8.310 nan 0.000 0.508 229 L N 1.936 123.168 121.223 0.015 0.000 2.341 229 L HA 0.630 4.953 4.340 -0.028 0.000 0.278 229 L C -0.453 176.333 176.870 -0.141 0.000 1.005 229 L CA -0.851 53.880 54.840 -0.181 0.000 0.818 229 L CB 2.037 43.879 42.059 -0.361 0.000 1.259 229 L HN 0.850 nan 8.230 nan 0.000 0.418 230 S N 0.236 115.813 115.700 -0.205 0.000 2.456 230 S HA 0.379 4.832 4.470 -0.028 0.000 0.316 230 S C 0.091 174.610 174.600 -0.135 0.000 1.089 230 S CA -0.834 57.351 58.200 -0.025 0.000 1.101 230 S CB 1.035 64.252 63.200 0.029 0.000 0.995 230 S HN 0.664 nan 8.310 nan 0.000 0.468 231 W N 1.304 122.615 121.300 0.019 0.000 3.292 231 W HA 0.131 4.774 4.660 -0.028 0.000 0.263 231 W C 0.576 177.102 176.519 0.011 0.000 1.318 231 W CA -0.266 57.086 57.345 0.013 0.000 1.663 231 W CB -0.695 28.770 29.460 0.009 0.000 1.114 231 W HN 0.923 nan 8.180 nan 0.000 0.706 232 E N -0.050 120.265 120.200 0.192 0.000 3.680 232 E HA -0.263 4.070 4.350 -0.028 0.000 0.309 232 E C 0.312 176.975 176.600 0.105 0.000 0.793 232 E CA 1.575 58.045 56.400 0.117 0.000 1.083 232 E CB -1.033 28.711 29.700 0.072 0.000 1.548 232 E HN 0.326 nan 8.360 nan 0.000 0.456 233 D N -0.936 119.541 120.400 0.127 0.000 2.643 233 D HA 0.284 4.907 4.640 -0.028 0.000 0.244 233 D C 1.126 177.460 176.300 0.057 0.000 1.257 233 D CA 0.305 54.351 54.000 0.077 0.000 0.831 233 D CB 0.187 41.025 40.800 0.064 0.000 1.043 233 D HN 0.272 nan 8.370 nan 0.000 0.488 234 G N 0.841 109.685 108.800 0.074 0.000 2.179 234 G HA2 -0.335 3.608 3.960 -0.028 0.000 0.260 234 G HA3 -0.335 3.608 3.960 -0.028 0.000 0.260 234 G C 0.298 175.233 174.900 0.059 0.000 0.977 234 G CA -0.234 44.900 45.100 0.057 0.000 0.641 234 G HN 0.448 nan 8.290 nan 0.000 0.533 235 R N 1.278 121.824 120.500 0.077 0.000 2.308 235 R HA 0.567 4.890 4.340 -0.028 0.000 0.305 235 R C 0.521 176.988 176.300 0.279 0.000 1.053 235 R CA 0.690 56.812 56.100 0.038 0.000 0.957 235 R CB 0.954 31.134 30.300 -0.201 0.000 1.022 235 R HN 0.448 nan 8.270 nan 0.000 0.461 236 T N -1.124 113.579 114.554 0.248 0.000 2.841 236 T HA 0.842 5.175 4.350 -0.028 0.000 0.296 236 T C -0.975 173.969 174.700 0.407 0.000 1.166 236 T CA -0.907 61.445 62.100 0.419 0.000 1.007 236 T CB 2.210 71.225 68.868 0.244 0.000 1.253 236 T HN 0.608 nan 8.240 nan 0.000 0.511 237 A N 0.811 123.903 122.820 0.453 0.000 2.609 237 A HA 0.944 5.247 4.320 -0.028 0.000 0.291 237 A C -0.249 177.492 177.584 0.262 0.000 1.096 237 A CA -0.620 51.618 52.037 0.335 0.000 0.684 237 A CB 1.431 20.691 19.000 0.433 0.000 1.282 237 A HN 1.679 nan 8.150 nan 0.000 0.412 238 T N -1.263 113.434 114.554 0.240 0.000 2.906 238 T HA 0.772 5.105 4.350 -0.028 0.000 0.295 238 T C -0.538 174.302 174.700 0.233 0.000 1.061 238 T CA -0.312 61.955 62.100 0.278 0.000 1.000 238 T CB 1.060 70.158 68.868 0.382 0.000 1.103 238 T HN 1.750 nan 8.240 nan 0.000 0.486 239 I N -0.924 119.759 120.570 0.188 0.000 2.865 239 I HA 0.897 5.050 4.170 -0.028 0.000 0.302 239 I C -1.593 174.665 176.117 0.235 0.000 1.140 239 I CA -1.556 59.856 61.300 0.186 0.000 1.021 239 I CB 2.249 40.319 38.000 0.116 0.000 1.233 239 I HN 0.863 nan 8.210 nan 0.000 0.427 240 Y N 4.083 124.468 120.300 0.141 0.000 2.513 240 Y HA 0.753 5.286 4.550 -0.028 0.000 0.340 240 Y C -1.036 174.932 175.900 0.114 0.000 1.055 240 Y CA -0.879 57.302 58.100 0.136 0.000 1.020 240 Y CB 1.895 40.478 38.460 0.206 0.000 1.301 240 Y HN 1.238 nan 8.280 nan 0.000 0.453 241 C N 2.391 121.338 119.300 -0.588 0.000 3.170 241 C HA 0.949 5.392 4.460 -0.028 0.000 0.319 241 C C -1.054 173.517 174.990 -0.698 0.000 1.260 241 C CA -0.688 58.069 59.018 -0.435 0.000 1.374 241 C CB 1.265 28.881 27.740 -0.206 0.000 1.739 241 C HN 1.033 nan 8.230 nan 0.000 0.479 242 S N 0.325 115.708 115.700 -0.528 0.000 2.542 242 S HA 0.713 5.166 4.470 -0.028 0.000 0.276 242 S C -0.970 173.315 174.600 -0.526 0.000 1.148 242 S CA -0.325 57.595 58.200 -0.468 0.000 0.886 242 S CB 1.019 64.107 63.200 -0.187 0.000 1.109 242 S HN 0.739 nan 8.310 nan 0.000 0.458 243 F N 2.734 122.381 119.950 -0.506 0.000 2.693 243 F HA 0.459 4.968 4.527 -0.029 0.000 0.303 243 F C 0.962 176.475 175.800 -0.478 0.000 1.097 243 F CA -0.132 57.409 58.000 -0.765 0.000 1.330 243 F CB 0.042 38.798 39.000 -0.407 0.000 1.067 243 F HN 0.444 nan 8.300 nan 0.000 0.565 244 L N -0.795 120.363 121.223 -0.108 0.000 3.016 244 L HA 0.533 4.856 4.340 -0.028 0.000 0.267 244 L C 0.357 177.224 176.870 -0.004 0.000 1.182 244 L CA -0.071 54.754 54.840 -0.025 0.000 0.997 244 L CB 0.242 42.313 42.059 0.020 0.000 1.354 244 L HN -0.049 nan 8.230 nan 0.000 0.569 245 A N -0.202 122.608 122.820 -0.016 0.000 2.515 245 A HA 0.482 4.785 4.320 -0.028 0.000 0.298 245 A C -0.627 176.989 177.584 0.054 0.000 1.059 245 A CA -0.599 51.462 52.037 0.039 0.000 0.698 245 A CB 1.030 20.084 19.000 0.089 0.000 1.289 245 A HN 0.122 nan 8.150 nan 0.000 0.404 246 N N 0.244 118.986 118.700 0.071 0.000 2.151 246 N HA 0.032 4.755 4.740 -0.028 0.000 0.265 246 N C 0.059 175.652 175.510 0.137 0.000 1.254 246 N CA 0.117 53.223 53.050 0.094 0.000 0.823 246 N CB 0.010 38.542 38.487 0.076 0.000 1.061 246 N HN 0.753 nan 8.380 nan 0.000 0.472 247 L N 3.109 124.436 121.223 0.173 0.000 2.678 247 L HA -0.005 4.318 4.340 -0.028 0.000 0.285 247 L C -0.163 176.846 176.870 0.232 0.000 1.233 247 L CA 1.406 56.389 54.840 0.239 0.000 0.920 247 L CB -0.631 41.556 42.059 0.214 0.000 1.176 247 L HN 0.732 nan 8.230 nan 0.000 0.495 251 I N 1.320 121.694 120.570 -0.326 0.000 2.433 251 I HA 0.409 4.562 4.170 -0.028 0.000 0.292 251 I C -0.294 175.704 176.117 -0.199 0.000 1.001 251 I CA -0.394 60.661 61.300 -0.407 0.000 1.119 251 I CB 2.113 39.723 38.000 -0.650 0.000 1.289 251 I HN 0.229 nan 8.210 nan 0.000 0.438 252 T N 5.117 119.616 114.554 -0.092 0.000 2.879 252 T HA 0.678 5.011 4.350 -0.028 0.000 0.290 252 T C -0.709 174.008 174.700 0.027 0.000 0.993 252 T CA -0.537 61.554 62.100 -0.014 0.000 0.975 252 T CB 1.597 70.488 68.868 0.039 0.000 0.981 252 T HN 0.640 nan 8.240 nan 0.000 0.439 253 A N 3.889 126.755 122.820 0.076 0.000 2.330 253 A HA 0.840 5.143 4.320 -0.028 0.000 0.313 253 A C -0.681 177.078 177.584 0.291 0.000 1.124 253 A CA -0.696 51.434 52.037 0.155 0.000 0.774 253 A CB 0.488 19.553 19.000 0.109 0.000 1.198 253 A HN 0.846 nan 8.150 nan 0.000 0.465 254 I N 2.781 123.480 120.570 0.216 0.000 2.354 254 I HA 0.505 4.658 4.170 -0.028 0.000 0.286 254 I C 0.862 176.949 176.117 -0.049 0.000 1.007 254 I CA -0.282 61.094 61.300 0.127 0.000 1.167 254 I CB 1.838 39.876 38.000 0.064 0.000 1.320 254 I HN 0.683 nan 8.210 nan 0.000 0.458 255 G N 2.782 111.317 108.800 -0.442 0.000 2.488 255 G HA2 0.279 4.222 3.960 -0.028 0.000 0.318 255 G HA3 0.279 4.222 3.960 -0.028 0.000 0.318 255 G C 0.709 175.309 174.900 -0.500 0.000 1.188 255 G CA -0.279 44.286 45.100 -0.892 0.000 0.944 255 G HN 0.538 nan 8.290 nan 0.000 0.495 256 T N -0.186 114.119 114.554 -0.414 0.000 2.718 256 T HA -0.181 4.152 4.350 -0.028 0.000 0.266 256 T C 1.810 176.353 174.700 -0.262 0.000 1.033 256 T CA 2.083 64.016 62.100 -0.279 0.000 1.151 256 T CB -0.171 68.554 68.868 -0.240 0.000 0.853 256 T HN 0.576 nan 8.240 nan 0.000 0.466 257 K N -1.118 119.084 120.400 -0.331 0.000 2.529 257 K HA 0.369 4.672 4.320 -0.028 0.000 0.215 257 K C 0.660 177.179 176.600 -0.136 0.000 1.286 257 K CA 0.001 56.164 56.287 -0.206 0.000 0.997 257 K CB 1.808 34.205 32.500 -0.171 0.000 1.063 257 K HN 0.278 nan 8.250 nan 0.000 0.590 258 G N 0.391 109.064 108.800 -0.212 0.000 2.708 258 G HA2 0.514 4.457 3.960 -0.028 0.000 0.289 258 G HA3 0.514 4.457 3.960 -0.028 0.000 0.289 258 G C -1.394 173.636 174.900 0.216 0.000 1.416 258 G CA -0.271 44.898 45.100 0.114 0.000 0.829 258 G HN -0.136 nan 8.290 nan 0.000 0.480 259 T N 0.059 114.904 114.554 0.485 0.000 2.916 259 T HA 0.551 4.884 4.350 -0.028 0.000 0.298 259 T C -1.326 173.618 174.700 0.408 0.000 1.031 259 T CA -0.306 62.051 62.100 0.429 0.000 0.993 259 T CB 1.723 70.737 68.868 0.244 0.000 1.045 259 T HN 0.643 nan 8.240 nan 0.000 0.454 260 L N 2.950 124.368 121.223 0.326 0.000 2.365 260 L HA 0.757 5.080 4.340 -0.028 0.000 0.273 260 L C -0.820 176.047 176.870 -0.005 0.000 1.000 260 L CA -0.405 54.467 54.840 0.053 0.000 0.819 260 L CB 1.335 43.413 42.059 0.032 0.000 1.284 260 L HN 0.512 nan 8.230 nan 0.000 0.418 261 R N 4.091 124.546 120.500 -0.076 0.000 2.513 261 R HA 0.758 5.081 4.340 -0.028 0.000 0.301 261 R C -1.732 174.394 176.300 -0.290 0.000 0.968 261 R CA -0.807 55.187 56.100 -0.178 0.000 0.872 261 R CB 2.311 32.504 30.300 -0.179 0.000 1.177 261 R HN 0.515 nan 8.270 nan 0.000 0.444 262 V N 3.645 123.342 119.914 -0.361 0.000 2.531 262 V HA 0.281 4.384 4.120 -0.028 0.000 0.301 262 V C 0.259 176.155 176.094 -0.330 0.000 1.034 262 V CA -0.764 61.336 62.300 -0.332 0.000 0.865 262 V CB 1.735 33.408 31.823 -0.250 0.000 0.995 262 V HN 0.840 nan 8.190 nan 0.000 0.424 263 H N 1.692 120.759 119.070 -0.005 0.000 2.750 263 H HA 0.141 4.680 4.556 -0.028 0.000 0.263 263 H C 0.489 175.781 175.328 -0.061 0.000 0.964 263 H CA 0.658 56.717 56.048 0.018 0.000 1.205 263 H CB 0.770 30.573 29.762 0.067 0.000 1.454 263 H HN 0.863 nan 8.280 nan 0.000 0.503 264 D N -0.667 119.659 120.400 -0.123 0.000 2.871 264 D HA 0.108 4.731 4.640 -0.028 0.000 0.223 264 D C 1.098 177.335 176.300 -0.105 0.000 1.225 264 D CA -0.153 53.679 54.000 -0.280 0.000 1.188 264 D CB 0.226 40.594 40.800 -0.720 0.000 1.105 264 D HN 0.174 nan 8.370 nan 0.000 0.444 265 F N -1.341 118.404 119.950 -0.343 0.000 2.305 265 F HA -0.105 4.405 4.527 -0.028 0.000 0.693 265 F C -1.365 174.084 175.800 -0.586 0.000 0.488 265 F CA -0.108 57.626 58.000 -0.444 0.000 1.388 265 F CB -1.222 37.464 39.000 -0.523 0.000 2.168 265 F HN 0.166 nan 8.300 nan 0.000 0.266 266 I N 5.103 124.760 120.570 -1.522 0.000 2.312 266 I HA 0.441 4.594 4.170 -0.028 0.000 0.291 266 I C -0.190 175.549 176.117 -0.631 0.000 1.031 266 I CA -0.762 59.813 61.300 -1.208 0.000 1.293 266 I CB 0.895 37.851 38.000 -1.739 0.000 1.403 266 I HN 0.222 nan 8.210 nan 0.000 0.484 267 I N 6.457 126.833 120.570 -0.323 0.000 7.863 267 I HA -0.143 4.010 4.170 -0.028 0.000 0.126 267 I C -2.188 173.822 176.117 -0.178 0.000 1.842 267 I CA -0.486 60.694 61.300 -0.200 0.000 2.048 267 I CB -1.971 35.908 38.000 -0.201 0.000 3.719 267 I HN 0.444 nan 8.210 nan 0.000 0.172 268 P HA 0.076 nan 4.420 nan 0.000 0.271 268 P C 1.011 178.297 177.300 -0.023 0.000 1.233 268 P CA 0.093 63.119 63.100 -0.123 0.000 0.789 268 P CB 0.661 32.340 31.700 -0.035 0.000 0.951 269 Y N -0.264 120.050 120.300 0.024 0.000 2.128 269 Y HA -0.087 4.447 4.550 -0.028 0.000 0.284 269 Y C 1.418 177.329 175.900 0.018 0.000 1.154 269 Y CA 1.533 59.646 58.100 0.021 0.000 1.149 269 Y CB -0.416 38.063 38.460 0.032 0.000 0.976 269 Y HN 0.234 nan 8.280 nan 0.000 0.505 270 K N 0.274 120.790 120.400 0.193 0.000 2.371 270 K HA 0.143 4.446 4.320 -0.028 0.000 0.251 270 K C 0.677 177.324 176.600 0.079 0.000 0.934 270 K CA -0.326 56.029 56.287 0.113 0.000 0.798 270 K CB 1.986 34.549 32.500 0.105 0.000 1.204 270 K HN 0.188 nan 8.250 nan 0.000 0.427 271 E N 0.126 120.361 120.200 0.058 0.000 2.427 271 E HA -0.098 4.235 4.350 -0.028 0.000 0.196 271 E C 0.638 177.267 176.600 0.048 0.000 1.028 271 E CA 1.059 57.487 56.400 0.047 0.000 0.864 271 E CB -0.058 29.665 29.700 0.037 0.000 0.813 271 E HN 0.576 nan 8.360 nan 0.000 0.514 272 T N -1.113 113.472 114.554 0.052 0.000 3.144 272 T HA 0.085 4.418 4.350 -0.028 0.000 0.249 272 T C 0.089 174.823 174.700 0.057 0.000 1.089 272 T CA -0.029 62.100 62.100 0.048 0.000 0.989 272 T CB -0.426 68.467 68.868 0.042 0.000 0.992 272 T HN 0.484 nan 8.240 nan 0.000 0.540 273 E N -0.658 119.582 120.200 0.068 0.000 2.393 273 E HA 0.579 4.912 4.350 -0.028 0.000 0.282 273 E C -1.985 174.669 176.600 0.090 0.000 1.096 273 E CA -1.452 54.996 56.400 0.081 0.000 0.866 273 E CB 0.739 30.489 29.700 0.083 0.000 1.232 273 E HN 0.165 nan 8.360 nan 0.000 0.431 274 A N 1.520 124.404 122.820 0.107 0.000 2.398 274 A HA 0.748 5.051 4.320 -0.028 0.000 0.301 274 A C -0.951 176.749 177.584 0.193 0.000 1.041 274 A CA -0.612 51.493 52.037 0.114 0.000 0.711 274 A CB 2.068 21.123 19.000 0.092 0.000 1.240 274 A HN 0.463 nan 8.150 nan 0.000 0.420 275 S N 0.472 116.289 115.700 0.194 0.000 2.648 275 S HA 0.958 5.411 4.470 -0.028 0.000 0.305 275 S C -0.742 174.093 174.600 0.391 0.000 1.094 275 S CA -0.409 57.946 58.200 0.259 0.000 0.983 275 S CB 1.116 64.399 63.200 0.139 0.000 1.101 275 S HN 1.132 nan 8.310 nan 0.000 0.514 276 F N -1.835 118.114 119.950 -0.002 0.000 2.741 276 F HA 0.721 5.231 4.527 -0.028 0.000 0.311 276 F C -0.896 174.880 175.800 -0.040 0.000 1.149 276 F CA -0.945 57.018 58.000 -0.061 0.000 0.930 276 F CB 1.192 40.137 39.000 -0.093 0.000 1.312 276 F HN 0.363 nan 8.300 nan 0.000 0.450 277 T N 0.713 115.206 114.554 -0.101 0.000 2.856 277 T HA 0.660 4.993 4.350 -0.028 0.000 0.283 277 T C -1.021 173.577 174.700 -0.171 0.000 1.008 277 T CA -0.449 61.534 62.100 -0.194 0.000 0.997 277 T CB 1.946 70.753 68.868 -0.102 0.000 0.992 277 T HN 0.787 nan 8.240 nan 0.000 0.454 278 T N 1.698 116.144 114.554 -0.180 0.000 2.909 278 T HA 0.713 5.046 4.350 -0.028 0.000 0.299 278 T C -1.320 173.396 174.700 0.028 0.000 1.073 278 T CA -0.592 61.417 62.100 -0.153 0.000 0.999 278 T CB 1.538 70.270 68.868 -0.227 0.000 1.098 278 T HN 0.623 nan 8.240 nan 0.000 0.477 279 S N 2.026 117.820 115.700 0.158 0.000 2.566 279 S HA 0.704 5.157 4.470 -0.028 0.000 0.273 279 S C -1.351 173.435 174.600 0.310 0.000 1.157 279 S CA -0.482 57.854 58.200 0.226 0.000 0.938 279 S CB 1.708 65.036 63.200 0.214 0.000 1.087 279 S HN 0.606 nan 8.310 nan 0.000 0.474 280 T N 4.869 119.570 114.554 0.245 0.000 2.886 280 T HA 0.577 4.910 4.350 -0.028 0.000 0.292 280 T C -1.063 173.698 174.700 0.101 0.000 1.012 280 T CA -0.663 61.549 62.100 0.186 0.000 0.982 280 T CB 1.433 70.416 68.868 0.191 0.000 1.018 280 T HN 0.965 nan 8.240 nan 0.000 0.451 281 K N 2.041 122.463 120.400 0.036 0.000 6.613 281 K HA -0.071 4.232 4.320 -0.028 0.000 0.610 281 K C -0.789 175.834 176.600 0.038 0.000 2.531 281 K CA 1.179 57.463 56.287 -0.005 0.000 1.926 281 K CB -0.920 31.562 32.500 -0.030 0.000 1.900 281 K HN 1.503 nan 8.250 nan 0.000 0.273 282 A N 4.033 126.868 122.820 0.025 0.000 2.612 282 A HA 0.477 4.780 4.320 -0.028 0.000 0.301 282 A C -1.469 176.103 177.584 -0.019 0.000 0.918 282 A CA 0.025 52.073 52.037 0.018 0.000 0.684 282 A CB 0.230 19.260 19.000 0.049 0.000 1.217 282 A HN 1.205 nan 8.150 nan 0.000 0.392 283 W N 0.901 121.771 121.300 -0.717 0.000 3.128 283 W HA 0.038 4.681 4.660 -0.028 0.000 0.309 283 W C -1.711 174.379 176.519 -0.715 0.000 0.726 283 W CA -0.741 56.225 57.345 -0.631 0.000 0.509 283 W CB -0.565 28.726 29.460 -0.282 0.000 2.783 283 W HN 0.757 nan 8.180 nan 0.000 0.426 284 F N 2.804 122.193 119.950 -0.934 0.000 2.408 284 F HA 0.334 4.844 4.527 -0.028 0.000 0.325 284 F C 1.137 176.709 175.800 -0.380 0.000 1.082 284 F CA -0.573 57.018 58.000 -0.681 0.000 1.032 284 F CB 0.373 38.858 39.000 -0.859 0.000 1.259 284 F HN 0.218 nan 8.300 nan 0.000 0.503 285 N N -0.281 118.430 118.700 0.018 0.000 2.263 285 N HA -0.051 4.672 4.740 -0.028 0.000 0.239 285 N C 0.479 175.985 175.510 -0.006 0.000 1.317 285 N CA -0.006 53.059 53.050 0.026 0.000 0.909 285 N CB -0.081 38.429 38.487 0.038 0.000 1.171 285 N HN 0.725 nan 8.380 nan 0.000 0.492 286 D N -1.287 119.126 120.400 0.021 0.000 2.117 286 D HA -0.149 4.474 4.640 -0.028 0.000 0.197 286 D C 1.202 177.486 176.300 -0.026 0.000 0.987 286 D CA 0.867 54.880 54.000 0.021 0.000 0.829 286 D CB -0.064 40.757 40.800 0.034 0.000 0.961 286 D HN 0.370 nan 8.370 nan 0.000 0.460 287 L N 0.265 121.462 121.223 -0.042 0.000 2.627 287 L HA 0.200 4.523 4.340 -0.028 0.000 0.232 287 L C 0.175 176.960 176.870 -0.141 0.000 1.150 287 L CA 0.211 55.008 54.840 -0.072 0.000 0.917 287 L CB -0.159 41.872 42.059 -0.047 0.000 1.104 287 L HN 0.007 nan 8.230 nan 0.000 0.445 288 V N -0.200 119.591 119.914 -0.206 0.000 5.359 288 V HA -0.334 3.769 4.120 -0.028 0.000 0.278 288 V C 1.489 177.415 176.094 -0.281 0.000 0.622 288 V CA 1.434 63.489 62.300 -0.408 0.000 0.649 288 V CB -2.602 28.830 31.823 -0.651 0.000 0.408 288 V HN 0.662 nan 8.190 nan 0.000 0.918 289 T N -2.052 112.426 114.554 -0.126 0.000 3.001 289 T HA 0.660 4.993 4.350 -0.028 0.000 0.251 289 T C 0.437 175.150 174.700 0.021 0.000 1.040 289 T CA 1.206 63.271 62.100 -0.058 0.000 0.985 289 T CB 0.299 69.147 68.868 -0.033 0.000 1.011 289 T HN 1.641 nan 8.240 nan 0.000 0.509 290 A N -0.322 122.543 122.820 0.075 0.000 2.601 290 A HA 0.585 4.888 4.320 -0.028 0.000 0.291 290 A C -2.154 175.617 177.584 0.311 0.000 1.075 290 A CA -0.929 51.234 52.037 0.209 0.000 0.671 290 A CB 0.281 19.369 19.000 0.147 0.000 1.277 290 A HN 0.308 nan 8.150 nan 0.000 0.417 291 W N 0.881 122.245 121.300 0.107 0.000 2.261 291 W HA 0.415 5.058 4.660 -0.028 0.000 0.323 291 W C 1.494 178.029 176.519 0.026 0.000 1.243 291 W CA 0.521 57.899 57.345 0.055 0.000 1.210 291 W CB 1.277 30.749 29.460 0.021 0.000 1.149 291 W HN 0.646 nan 8.180 nan 0.000 0.562 292 V N -0.004 120.005 119.914 0.158 0.000 2.535 292 V HA 0.018 4.121 4.120 -0.028 0.000 0.246 292 V C 0.529 176.712 176.094 0.148 0.000 1.045 292 V CA 1.007 63.388 62.300 0.135 0.000 1.058 292 V CB -0.847 31.039 31.823 0.106 0.000 0.689 292 V HN 0.461 nan 8.190 nan 0.000 0.461 293 S N 1.003 116.812 115.700 0.180 0.000 2.779 293 S HA 0.668 5.121 4.470 -0.028 0.000 0.293 293 S C -2.657 172.086 174.600 0.238 0.000 1.150 293 S CA -1.146 57.153 58.200 0.164 0.000 1.057 293 S CB 1.468 64.737 63.200 0.116 0.000 1.021 293 S HN 0.367 nan 8.310 nan 0.000 0.485 294 P HA 0.376 nan 4.420 nan 0.000 0.273 294 P C -2.442 174.898 177.300 0.066 0.000 1.250 294 P CA -1.169 62.000 63.100 0.115 0.000 0.793 294 P CB -0.824 30.812 31.700 -0.107 0.000 1.011 295 P HA 0.038 nan 4.420 nan 0.000 0.269 295 P C -0.425 176.826 177.300 -0.082 0.000 1.217 295 P CA 0.172 63.269 63.100 -0.004 0.000 0.783 295 P CB 0.273 31.958 31.700 -0.024 0.000 0.898 296 S N -0.674 114.945 115.700 -0.135 0.000 2.542 296 S HA 0.402 4.855 4.470 -0.028 0.000 0.293 296 S C -0.457 173.828 174.600 -0.526 0.000 1.089 296 S CA -0.907 57.132 58.200 -0.268 0.000 0.961 296 S CB 1.918 64.978 63.200 -0.234 0.000 1.062 296 S HN 0.346 nan 8.310 nan 0.000 0.483 297 E N 2.099 121.989 120.200 -0.517 0.000 2.200 297 E HA 0.255 4.588 4.350 -0.028 0.000 0.283 297 E C -0.679 175.453 176.600 -0.780 0.000 1.015 297 E CA -0.324 55.746 56.400 -0.550 0.000 0.819 297 E CB 0.613 30.156 29.700 -0.262 0.000 1.081 297 E HN 0.673 nan 8.360 nan 0.000 0.397 298 H N 1.687 120.451 119.070 -0.511 0.000 2.481 298 H HA 0.319 4.858 4.556 -0.028 0.000 0.333 298 H C -0.243 174.915 175.328 -0.282 0.000 1.066 298 H CA -0.482 55.271 56.048 -0.492 0.000 1.209 298 H CB 1.425 30.639 29.762 -0.913 0.000 1.445 298 H HN 0.228 nan 8.280 nan 0.000 0.488 299 T N 2.605 117.179 114.554 0.033 0.000 2.895 299 T HA 0.336 4.669 4.350 -0.028 0.000 0.283 299 T C -0.191 174.609 174.700 0.166 0.000 1.014 299 T CA -0.600 61.570 62.100 0.115 0.000 1.037 299 T CB 2.069 70.981 68.868 0.073 0.000 1.006 299 T HN 0.277 nan 8.240 nan 0.000 0.468 300 V N 2.812 122.839 119.914 0.187 0.000 2.656 300 V HA 0.582 4.685 4.120 -0.028 0.000 0.307 300 V C -0.912 175.245 176.094 0.104 0.000 1.051 300 V CA -0.957 61.431 62.300 0.148 0.000 0.893 300 V CB 2.042 33.965 31.823 0.167 0.000 0.999 300 V HN 0.674 nan 8.190 nan 0.000 0.426 301 K N 3.097 123.546 120.400 0.081 0.000 2.339 301 K HA 0.470 4.773 4.320 -0.028 0.000 0.286 301 K C -0.085 176.551 176.600 0.059 0.000 1.050 301 K CA 0.205 56.529 56.287 0.063 0.000 0.956 301 K CB 0.957 33.487 32.500 0.050 0.000 0.990 301 K HN 0.868 nan 8.250 nan 0.000 0.475 302 T N 0.140 114.727 114.554 0.055 0.000 3.060 302 T HA 0.187 4.520 4.350 -0.028 0.000 0.367 302 T C 0.655 175.378 174.700 0.038 0.000 1.229 302 T CA -0.803 61.327 62.100 0.049 0.000 1.104 302 T CB 0.540 69.441 68.868 0.055 0.000 1.083 302 T HN 0.656 nan 8.240 nan 0.000 0.524 303 E N 2.427 122.645 120.200 0.030 0.000 2.347 303 E HA 0.022 4.355 4.350 -0.028 0.000 0.196 303 E C 0.337 176.946 176.600 0.015 0.000 1.008 303 E CA 0.082 56.494 56.400 0.021 0.000 0.852 303 E CB 0.123 29.832 29.700 0.016 0.000 0.783 303 E HN 0.502 nan 8.360 nan 0.000 0.505 304 L N 1.449 122.682 121.223 0.016 0.000 2.406 304 L HA 0.454 4.777 4.340 -0.028 0.000 0.272 304 L C -2.788 174.092 176.870 0.016 0.000 0.980 304 L CA -2.551 52.293 54.840 0.007 0.000 0.831 304 L CB 1.943 44.001 42.059 -0.001 0.000 1.253 304 L HN -0.209 nan 8.230 nan 0.000 0.406 305 P HA 0.100 nan 4.420 nan 0.000 0.270 305 P C -0.102 177.212 177.300 0.024 0.000 1.223 305 P CA -0.309 62.804 63.100 0.023 0.000 0.785 305 P CB 0.452 32.162 31.700 0.017 0.000 0.923 306 Q N 1.766 121.592 119.800 0.044 0.000 2.084 306 Q HA -0.222 4.101 4.340 -0.028 0.000 0.202 306 Q C 1.446 177.463 176.000 0.029 0.000 0.978 306 Q CA 1.324 57.167 55.803 0.068 0.000 0.844 306 Q CB -0.685 28.122 28.738 0.115 0.000 0.898 306 Q HN 0.505 nan 8.270 nan 0.000 0.426 307 E N 1.628 121.831 120.200 0.004 0.000 2.118 307 E HA -0.208 4.125 4.350 -0.028 0.000 0.195 307 E C 1.996 178.537 176.600 -0.098 0.000 0.992 307 E CA 1.446 57.813 56.400 -0.055 0.000 0.804 307 E CB -0.420 29.249 29.700 -0.052 0.000 0.741 307 E HN 0.455 nan 8.360 nan 0.000 0.458 308 A N 1.651 124.435 122.820 -0.061 0.000 1.902 308 A HA -0.075 4.228 4.320 -0.028 0.000 0.217 308 A C 1.848 179.382 177.584 -0.083 0.000 1.181 308 A CA 1.081 53.077 52.037 -0.069 0.000 0.623 308 A CB -0.739 18.235 19.000 -0.044 0.000 0.818 308 A HN 0.433 nan 8.150 nan 0.000 0.443 312 R N 0.891 121.334 120.500 -0.095 0.000 2.136 312 R HA -0.325 3.998 4.340 -0.028 0.000 0.242 312 R C 2.047 178.298 176.300 -0.081 0.000 1.131 312 R CA 2.882 58.937 56.100 -0.074 0.000 0.937 312 R CB -0.196 30.067 30.300 -0.061 0.000 0.863 312 R HN 0.566 nan 8.270 nan 0.000 0.435 313 E N -0.188 119.947 120.200 -0.110 0.000 2.085 313 E HA -0.215 4.118 4.350 -0.028 0.000 0.194 313 E C 1.664 178.187 176.600 -0.128 0.000 0.994 313 E CA 1.617 57.958 56.400 -0.098 0.000 0.801 313 E CB -0.476 29.188 29.700 -0.060 0.000 0.743 313 E HN 0.440 nan 8.360 nan 0.000 0.453 314 F N 0.995 120.757 119.950 -0.314 0.000 2.102 314 F HA 0.018 4.525 4.527 -0.032 0.000 0.298 314 F C 1.794 177.462 175.800 -0.221 0.000 1.105 314 F CA 1.383 59.199 58.000 -0.307 0.000 1.239 314 F CB -0.846 37.984 39.000 -0.282 0.000 0.991 314 F HN 0.047 nan 8.300 nan 0.000 0.474 315 A N 1.663 124.382 122.820 -0.169 0.000 2.114 315 A HA -0.132 4.171 4.320 -0.028 0.000 0.201 315 A C 2.043 179.474 177.584 -0.255 0.000 1.386 315 A CA 0.387 52.281 52.037 -0.239 0.000 1.090 315 A CB -1.012 17.931 19.000 -0.096 0.000 0.736 315 A HN 0.354 nan 8.150 nan 0.000 0.535 316 R N -0.726 119.591 120.500 -0.305 0.000 2.133 316 R HA -0.178 4.145 4.340 -0.028 0.000 0.245 316 R C 1.590 177.742 176.300 -0.247 0.000 1.137 316 R CA 1.591 57.547 56.100 -0.240 0.000 0.947 316 R CB -0.998 29.151 30.300 -0.251 0.000 0.865 316 R HN 1.000 nan 8.270 nan 0.000 0.437 317 L N -2.074 118.925 121.223 -0.374 0.000 7.471 317 L HA -0.296 4.027 4.340 -0.028 0.000 0.053 317 L C 0.063 176.764 176.870 -0.281 0.000 1.906 317 L CA 2.064 56.714 54.840 -0.317 0.000 1.366 317 L CB -1.721 40.232 42.059 -0.176 0.000 2.993 317 L HN 0.500 nan 8.230 nan 0.000 1.194 332 W N 3.578 125.024 121.300 0.244 0.000 2.335 332 W HA -0.035 4.608 4.660 -0.028 0.000 0.311 332 W C -0.765 175.810 176.519 0.094 0.000 1.213 332 W CA 2.299 59.749 57.345 0.175 0.000 1.274 332 W CB -2.065 27.577 29.460 0.302 0.000 1.148 332 W HN 0.194 nan 8.180 nan 0.000 0.498 333 P HA -0.178 nan 4.420 nan 0.000 0.218 333 P C 1.734 179.201 177.300 0.278 0.000 1.149 333 P CA 2.348 65.684 63.100 0.393 0.000 0.817 333 P CB -0.202 31.639 31.700 0.235 0.000 0.785 334 S N -0.476 115.250 115.700 0.044 0.000 2.345 334 S HA -0.144 4.309 4.470 -0.028 0.000 0.220 334 S C 1.919 176.431 174.600 -0.147 0.000 1.031 334 S CA 0.909 59.068 58.200 -0.069 0.000 0.996 334 S CB -1.027 62.059 63.200 -0.190 0.000 0.882 334 S HN -0.073 nan 8.310 nan 0.000 0.445 335 I N 1.883 122.224 120.570 -0.382 0.000 2.226 335 I HA -0.091 4.062 4.170 -0.028 0.000 0.245 335 I C 2.362 178.371 176.117 -0.180 0.000 1.100 335 I CA 1.512 62.583 61.300 -0.382 0.000 1.374 335 I CB -0.860 36.731 38.000 -0.681 0.000 1.057 335 I HN 0.274 nan 8.210 nan 0.000 0.413 336 S N 0.374 116.051 115.700 -0.038 0.000 2.374 336 S HA -0.261 4.192 4.470 -0.028 0.000 0.227 336 S C 2.181 176.691 174.600 -0.151 0.000 1.037 336 S CA 1.633 59.810 58.200 -0.038 0.000 1.024 336 S CB -0.461 62.759 63.200 0.034 0.000 0.861 336 S HN 0.485 nan 8.310 nan 0.000 0.456 337 R N 1.046 121.594 120.500 0.079 0.000 2.073 337 R HA -0.023 4.300 4.340 -0.028 0.000 0.229 337 R C 2.105 178.423 176.300 0.030 0.000 1.120 337 R CA 1.250 57.461 56.100 0.186 0.000 0.967 337 R CB -0.095 30.417 30.300 0.353 0.000 0.862 337 R HN 0.283 nan 8.270 nan 0.000 0.436 338 K N -0.694 119.688 120.400 -0.031 0.000 2.057 338 K HA -0.137 4.166 4.320 -0.028 0.000 0.207 338 K C 2.127 178.659 176.600 -0.113 0.000 1.049 338 K CA 2.020 58.273 56.287 -0.056 0.000 0.931 338 K CB -0.278 32.190 32.500 -0.053 0.000 0.714 338 K HN 0.184 nan 8.250 nan 0.000 0.440 339 T N -0.265 114.149 114.554 -0.233 0.000 2.896 339 T HA -0.155 4.178 4.350 -0.028 0.000 0.263 339 T C 2.000 176.540 174.700 -0.267 0.000 1.050 339 T CA 1.158 63.031 62.100 -0.378 0.000 1.140 339 T CB -0.033 68.387 68.868 -0.746 0.000 0.877 339 T HN 0.090 nan 8.240 nan 0.000 0.457 340 Q N 0.464 120.180 119.800 -0.140 0.000 2.030 340 Q HA -0.051 4.272 4.340 -0.028 0.000 0.204 340 Q C 2.174 178.192 176.000 0.029 0.000 0.986 340 Q CA 1.817 57.658 55.803 0.065 0.000 0.843 340 Q CB -0.978 27.786 28.738 0.044 0.000 0.904 340 Q HN 0.520 nan 8.270 nan 0.000 0.420 341 L N -0.462 120.767 121.223 0.009 0.000 1.997 341 L HA -0.190 4.133 4.340 -0.028 0.000 0.216 341 L C 2.187 179.044 176.870 -0.022 0.000 1.074 341 L CA 1.911 56.753 54.840 0.004 0.000 0.763 341 L CB -0.961 41.099 42.059 0.002 0.000 0.890 341 L HN 0.223 nan 8.230 nan 0.000 0.434 342 V N -1.263 118.621 119.914 -0.050 0.000 2.332 342 V HA -0.296 3.807 4.120 -0.028 0.000 0.248 342 V C 2.541 178.610 176.094 -0.040 0.000 1.055 342 V CA 1.567 63.831 62.300 -0.061 0.000 1.038 342 V CB -0.693 31.084 31.823 -0.076 0.000 0.651 342 V HN 0.382 nan 8.190 nan 0.000 0.450 343 V N 0.433 120.339 119.914 -0.014 0.000 2.282 343 V HA -0.319 3.784 4.120 -0.028 0.000 0.249 343 V C 2.280 178.376 176.094 0.005 0.000 1.057 343 V CA 2.464 64.778 62.300 0.022 0.000 1.032 343 V CB -0.743 31.144 31.823 0.106 0.000 0.645 343 V HN 0.550 nan 8.190 nan 0.000 0.447 344 D N -0.084 120.321 120.400 0.008 0.000 2.144 344 D HA -0.044 4.579 4.640 -0.028 0.000 0.200 344 D C 2.204 178.492 176.300 -0.020 0.000 0.978 344 D CA 1.430 55.429 54.000 -0.001 0.000 0.833 344 D CB -0.468 40.339 40.800 0.012 0.000 0.961 344 D HN 0.414 nan 8.370 nan 0.000 0.470 345 A N 0.766 123.569 122.820 -0.029 0.000 1.849 345 A HA -0.227 4.076 4.320 -0.028 0.000 0.217 345 A C 2.522 180.077 177.584 -0.049 0.000 1.202 345 A CA 2.054 54.066 52.037 -0.043 0.000 0.629 345 A CB -1.107 17.858 19.000 -0.059 0.000 0.834 345 A HN 0.124 nan 8.150 nan 0.000 0.447 346 V N 0.764 120.644 119.914 -0.055 0.000 2.250 346 V HA -0.382 3.721 4.120 -0.028 0.000 0.253 346 V C 2.650 178.710 176.094 -0.058 0.000 1.065 346 V CA 2.764 65.026 62.300 -0.064 0.000 1.039 346 V CB -0.788 30.991 31.823 -0.074 0.000 0.647 346 V HN 0.739 nan 8.190 nan 0.000 0.446 347 K N -0.185 120.185 120.400 -0.050 0.000 2.026 347 K HA -0.253 4.050 4.320 -0.028 0.000 0.208 347 K C 2.289 178.852 176.600 -0.063 0.000 1.048 347 K CA 2.032 58.287 56.287 -0.054 0.000 0.929 347 K CB -0.228 32.250 32.500 -0.037 0.000 0.713 347 K HN 0.619 nan 8.250 nan 0.000 0.439 348 E N 0.266 120.435 120.200 -0.052 0.000 2.085 348 E HA -0.195 4.138 4.350 -0.028 0.000 0.194 348 E C 1.976 178.533 176.600 -0.073 0.000 0.994 348 E CA 1.339 57.706 56.400 -0.054 0.000 0.801 348 E CB -0.130 29.547 29.700 -0.039 0.000 0.743 348 E HN 0.268 nan 8.360 nan 0.000 0.453 349 S N -0.337 115.324 115.700 -0.065 0.000 2.359 349 S HA -0.173 4.280 4.470 -0.028 0.000 0.223 349 S C 2.070 176.579 174.600 -0.152 0.000 1.039 349 S CA 1.624 59.785 58.200 -0.065 0.000 1.042 349 S CB -0.379 62.809 63.200 -0.019 0.000 0.915 349 S HN 0.252 nan 8.310 nan 0.000 0.439 350 V N 2.513 122.321 119.914 -0.176 0.000 2.252 350 V HA -0.199 3.904 4.120 -0.028 0.000 0.249 350 V C 2.289 178.145 176.094 -0.397 0.000 1.056 350 V CA 2.331 64.403 62.300 -0.380 0.000 1.022 350 V CB -0.866 30.840 31.823 -0.194 0.000 0.641 350 V HN 0.508 nan 8.190 nan 0.000 0.445 351 D N -0.066 120.206 120.400 -0.214 0.000 2.144 351 D HA -0.107 4.516 4.640 -0.028 0.000 0.199 351 D C 1.638 177.846 176.300 -0.153 0.000 0.984 351 D CA 0.989 54.892 54.000 -0.161 0.000 0.834 351 D CB -0.233 40.509 40.800 -0.098 0.000 0.955 351 D HN 0.395 nan 8.370 nan 0.000 0.465 352 K N 1.148 121.464 120.400 -0.141 0.000 2.911 352 K HA 0.036 4.339 4.320 -0.028 0.000 0.239 352 K C 0.012 176.539 176.600 -0.122 0.000 1.090 352 K CA -0.264 55.962 56.287 -0.103 0.000 1.225 352 K CB -0.168 32.295 32.500 -0.062 0.000 1.087 352 K HN -0.052 nan 8.250 nan 0.000 0.464 353 N N 0.722 119.284 118.700 -0.229 0.000 2.747 353 N HA -0.264 4.459 4.740 -0.028 0.000 0.249 353 N C -1.010 174.439 175.510 -0.102 0.000 1.107 353 N CA 0.762 53.671 53.050 -0.236 0.000 0.707 353 N CB -1.680 36.779 38.487 -0.047 0.000 1.054 353 N HN 0.481 nan 8.380 nan 0.000 0.555 354 Y N -3.549 116.757 120.300 0.010 0.000 4.729 354 Y HA -0.328 4.205 4.550 -0.028 0.000 0.239 354 Y C 0.812 176.721 175.900 0.016 0.000 1.043 354 Y CA 0.966 59.076 58.100 0.017 0.000 2.045 354 Y CB -2.300 36.184 38.460 0.040 0.000 1.599 354 Y HN 0.414 nan 8.280 nan 0.000 0.655 355 Q N 0.905 120.753 119.800 0.080 0.000 2.428 355 Q HA 0.040 4.363 4.340 -0.028 0.000 0.276 355 Q C 0.703 176.729 176.000 0.043 0.000 1.059 355 Q CA 0.161 55.995 55.803 0.052 0.000 0.923 355 Q CB 0.463 29.210 28.738 0.015 0.000 1.283 355 Q HN 0.483 nan 8.270 nan 0.000 0.447 356 Q N 1.302 121.123 119.800 0.035 0.000 2.394 356 Q HA 0.208 4.531 4.340 -0.028 0.000 0.248 356 Q C -1.042 174.956 176.000 -0.003 0.000 0.992 356 Q CA -0.027 55.786 55.803 0.017 0.000 0.888 356 Q CB 0.598 29.345 28.738 0.015 0.000 1.257 356 Q HN 0.403 nan 8.270 nan 0.000 0.462 357 I N 2.338 122.896 120.570 -0.020 0.000 2.478 357 I HA 0.185 4.338 4.170 -0.028 0.000 0.287 357 I C -0.455 175.638 176.117 -0.041 0.000 1.042 357 I CA -0.336 60.947 61.300 -0.029 0.000 1.067 357 I CB 1.449 39.428 38.000 -0.036 0.000 1.233 357 I HN 0.542 nan 8.210 nan 0.000 0.431 358 S N 5.945 121.624 115.700 -0.034 0.000 2.545 358 S HA 0.480 4.933 4.470 -0.028 0.000 0.275 358 S C 0.483 175.056 174.600 -0.046 0.000 1.299 358 S CA -0.429 57.747 58.200 -0.041 0.000 1.048 358 S CB 0.395 63.578 63.200 -0.027 0.000 0.938 358 S HN 0.454 nan 8.310 nan 0.000 0.496 359 L N 4.324 125.510 121.223 -0.062 0.000 2.990 359 L HA 0.262 4.585 4.340 -0.028 0.000 0.231 359 L C 0.791 177.636 176.870 -0.041 0.000 1.341 359 L CA -0.331 54.474 54.840 -0.057 0.000 1.208 359 L CB -1.143 40.864 42.059 -0.085 0.000 1.571 359 L HN 0.742 nan 8.230 nan 0.000 0.453 360 S N 0.000 115.683 115.700 -0.028 0.000 2.498 360 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 360 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 360 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517