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 2waa_1_A DATA FIRST_RESID 7 DATA SEQUENCE MSSTHTIAAS DPHIQVMGRT HINDDASLTF GYPGVSLSTI VAGSRLTAEM DATA SEQUENCE QSSNGNSWID VIIDNHPPTS IKLDAQQQTV ELFHFPNSGE HRVEIIHRSE DATA SEQUENCE NWHGQVTLKQ LTLTGTQFLP APVLPQRKIL VLGDSVTCGE AIDRVAGEDK DATA SEQUENCE NTRWWNARES YGMLTAKALD AQVQLVCWGG RGLIRSWNGK TDDANLPDFY DATA SEQUENCE QFTLGDTGQA PQWDHHRYQP DLIISAIGTN DFSPGIPDRA TYINTYTRFV DATA SEQUENCE RTLLDNHPQA TIVLTEGAIL NGDKKAALVS YIGETRQQLH SNRVFYASSS DATA SEQUENCE HHPGDNSDAH PTKDQHAAMA RELTPQLRQI MDWLE 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.317 176.300 0.029 0.000 1.140 7 M CA 0.000 55.314 55.300 0.023 0.000 0.988 7 M CB 0.000 32.612 32.600 0.020 0.000 1.302 8 S N 1.973 117.686 115.700 0.021 0.000 2.523 8 S HA 0.756 5.226 4.470 0.000 0.000 0.275 8 S C -0.138 174.463 174.600 0.001 0.000 1.281 8 S CA -0.033 58.180 58.200 0.022 0.000 1.050 8 S CB 0.377 63.586 63.200 0.015 0.000 0.937 8 S HN 0.719 nan 8.310 nan 0.000 0.492 9 S N 2.802 118.503 115.700 0.002 0.000 2.595 9 S HA 0.809 5.279 4.470 0.000 0.000 0.281 9 S C -0.437 174.050 174.600 -0.188 0.000 1.117 9 S CA -0.748 57.394 58.200 -0.097 0.000 0.873 9 S CB 1.568 64.719 63.200 -0.082 0.000 1.108 9 S HN 0.818 nan 8.310 nan 0.000 0.477 10 T N -0.958 113.382 114.554 -0.357 0.000 2.932 10 T HA 0.675 5.025 4.350 0.000 0.000 0.289 10 T C -1.252 173.054 174.700 -0.657 0.000 1.039 10 T CA -0.731 61.171 62.100 -0.330 0.000 1.024 10 T CB 1.266 70.049 68.868 -0.141 0.000 1.090 10 T HN 0.784 nan 8.240 nan 0.000 0.496 11 H N 0.842 119.945 119.070 0.054 0.000 2.924 11 H HA 0.414 4.970 4.556 0.000 0.000 0.333 11 H C -0.852 174.613 175.328 0.229 0.000 0.979 11 H CA -0.601 55.527 56.048 0.133 0.000 1.326 11 H CB 1.844 31.702 29.762 0.160 0.000 1.600 11 H HN 0.679 nan 8.280 nan 0.000 0.520 12 T N 5.177 119.847 114.554 0.193 0.000 2.807 12 T HA 0.519 4.869 4.350 0.000 0.000 0.279 12 T C 0.716 175.437 174.700 0.035 0.000 0.993 12 T CA -0.687 61.490 62.100 0.128 0.000 0.970 12 T CB 0.983 69.882 68.868 0.051 0.000 0.950 12 T HN 0.531 nan 8.240 nan 0.000 0.441 13 I N -0.146 120.380 120.570 -0.073 0.000 2.785 13 I HA 0.941 5.111 4.170 0.000 0.000 0.302 13 I C 0.043 176.097 176.117 -0.106 0.000 1.069 13 I CA -1.653 59.547 61.300 -0.167 0.000 1.045 13 I CB 1.686 39.427 38.000 -0.431 0.000 1.236 13 I HN 0.624 nan 8.210 nan 0.000 0.429 14 A N 2.952 125.728 122.820 -0.072 0.000 2.366 14 A HA 0.597 4.917 4.320 0.000 0.000 0.249 14 A C 1.362 178.922 177.584 -0.040 0.000 1.084 14 A CA 0.250 52.264 52.037 -0.039 0.000 0.794 14 A CB 0.522 19.509 19.000 -0.023 0.000 1.034 14 A HN 1.169 nan 8.150 nan 0.000 0.491 15 A N 0.798 123.615 122.820 -0.006 0.000 1.972 15 A HA -0.057 4.263 4.320 0.000 0.000 0.219 15 A C 2.107 179.699 177.584 0.014 0.000 1.169 15 A CA 2.170 54.217 52.037 0.017 0.000 0.635 15 A CB -0.916 18.119 19.000 0.057 0.000 0.810 15 A HN 1.704 nan 8.150 nan 0.000 0.446 16 S N -0.395 115.310 115.700 0.007 0.000 2.701 16 S HA 0.021 4.491 4.470 0.000 0.000 0.220 16 S C 0.396 174.992 174.600 -0.006 0.000 0.954 16 S CA 0.117 58.321 58.200 0.006 0.000 0.936 16 S CB -0.466 62.734 63.200 0.001 0.000 0.777 16 S HN 0.569 nan 8.310 nan 0.000 0.518 17 D N 2.098 122.488 120.400 -0.017 0.000 2.304 17 D HA 0.189 4.829 4.640 0.000 0.000 0.247 17 D C -1.816 174.473 176.300 -0.018 0.000 1.089 17 D CA -1.921 52.068 54.000 -0.018 0.000 0.910 17 D CB 1.750 42.523 40.800 -0.045 0.000 1.199 17 D HN -0.011 nan 8.370 nan 0.000 0.426 18 P HA -0.070 nan 4.420 nan 0.000 0.225 18 P C 0.408 177.621 177.300 -0.145 0.000 1.148 18 P CA 1.109 64.146 63.100 -0.106 0.000 0.779 18 P CB 0.057 31.656 31.700 -0.168 0.000 0.780 19 H N -1.332 117.705 119.070 -0.055 0.000 2.529 19 H HA 0.136 4.692 4.556 0.000 0.000 0.277 19 H C 0.835 176.162 175.328 -0.002 0.000 0.999 19 H CA 0.307 56.340 56.048 -0.026 0.000 1.256 19 H CB -0.439 29.278 29.762 -0.075 0.000 1.402 19 H HN 0.141 nan 8.280 nan 0.000 0.566 20 I N 1.819 122.430 120.570 0.068 0.000 2.307 20 I HA 0.075 4.245 4.170 0.000 0.000 0.289 20 I C -0.073 176.069 176.117 0.041 0.000 1.021 20 I CA -0.840 60.496 61.300 0.060 0.000 1.224 20 I CB 1.073 39.090 38.000 0.029 0.000 1.376 20 I HN 0.079 nan 8.210 nan 0.000 0.470 21 Q N 5.562 125.391 119.800 0.049 0.000 2.352 21 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 21 Q C -1.191 174.820 176.000 0.020 0.000 0.976 21 Q CA 0.102 55.926 55.803 0.035 0.000 0.881 21 Q CB 1.302 30.064 28.738 0.039 0.000 1.235 21 Q HN 0.472 nan 8.270 nan 0.000 0.419 22 V N 5.271 125.197 119.914 0.020 0.000 2.623 22 V HA 0.471 4.592 4.120 0.000 0.000 0.304 22 V C -0.743 175.356 176.094 0.009 0.000 1.054 22 V CA -0.679 61.618 62.300 -0.004 0.000 0.882 22 V CB 1.784 33.615 31.823 0.014 0.000 1.002 22 V HN 0.921 nan 8.190 nan 0.000 0.424 23 M N 4.217 123.796 119.600 -0.036 0.000 2.197 23 M HA 0.777 5.257 4.480 0.000 0.000 0.301 23 M C -0.100 176.127 176.300 -0.122 0.000 0.987 23 M CA 0.310 55.586 55.300 -0.040 0.000 0.921 23 M CB 1.693 34.280 32.600 -0.022 0.000 1.569 23 M HN 1.073 nan 8.290 nan 0.000 0.431 24 G N 3.503 112.191 108.800 -0.187 0.000 2.459 24 G HA2 -0.057 3.903 3.960 0.000 0.000 0.685 24 G HA3 -0.057 3.903 3.960 0.000 0.000 0.685 24 G C -1.515 173.265 174.900 -0.201 0.000 1.303 24 G CA -1.160 43.793 45.100 -0.245 0.000 0.907 24 G HN 0.812 nan 8.290 nan 0.000 0.632 25 R N 0.562 120.881 120.500 -0.302 0.000 2.401 25 R HA 0.507 4.847 4.340 0.000 0.000 0.299 25 R C 0.586 176.939 176.300 0.088 0.000 1.064 25 R CA 0.668 56.565 56.100 -0.337 0.000 1.000 25 R CB 0.549 30.481 30.300 -0.613 0.000 0.973 25 R HN 0.851 nan 8.270 nan 0.000 0.438 26 T N -0.754 113.978 114.554 0.297 0.000 2.906 26 T HA 0.229 4.579 4.350 0.000 0.000 0.295 26 T C -0.953 173.988 174.700 0.402 0.000 1.061 26 T CA -0.981 61.319 62.100 0.334 0.000 1.000 26 T CB 1.840 70.854 68.868 0.243 0.000 1.103 26 T HN 0.656 nan 8.240 nan 0.000 0.486 27 H N 1.119 120.334 119.070 0.242 0.000 2.488 27 H HA 0.604 5.160 4.556 0.000 0.000 0.322 27 H C -0.597 174.808 175.328 0.129 0.000 1.078 27 H CA -1.052 55.106 56.048 0.183 0.000 1.260 27 H CB 0.540 30.382 29.762 0.133 0.000 1.425 27 H HN 0.632 nan 8.280 nan 0.000 0.471 28 I N 5.552 125.888 120.570 -0.391 0.000 2.301 28 I HA 0.117 4.288 4.170 0.000 0.000 0.292 28 I C 0.093 176.042 176.117 -0.279 0.000 1.046 28 I CA -0.544 60.627 61.300 -0.214 0.000 1.282 28 I CB 0.362 38.273 38.000 -0.148 0.000 1.409 28 I HN 0.621 nan 8.210 nan 0.000 0.484 29 N N 4.952 123.613 118.700 -0.065 0.000 2.408 29 N HA 0.072 4.812 4.740 0.000 0.000 0.260 29 N C 0.472 175.978 175.510 -0.007 0.000 1.242 29 N CA -0.439 52.620 53.050 0.014 0.000 0.959 29 N CB 0.863 39.392 38.487 0.070 0.000 1.201 29 N HN 0.463 nan 8.380 nan 0.000 0.511 30 D N 0.030 120.439 120.400 0.015 0.000 2.219 30 D HA -0.133 4.508 4.640 0.000 0.000 0.205 30 D C 0.716 177.016 176.300 -0.000 0.000 0.970 30 D CA 1.102 55.105 54.000 0.004 0.000 0.851 30 D CB -0.141 40.666 40.800 0.012 0.000 0.943 30 D HN 0.594 nan 8.370 nan 0.000 0.488 31 D N -0.524 119.878 120.400 0.003 0.000 2.319 31 D HA 0.217 4.857 4.640 0.000 0.000 0.230 31 D C 0.927 177.226 176.300 -0.003 0.000 1.094 31 D CA 0.528 54.528 54.000 -0.001 0.000 0.856 31 D CB -0.109 40.691 40.800 -0.000 0.000 0.915 31 D HN 0.036 nan 8.370 nan 0.000 0.517 32 A N -0.240 122.578 122.820 -0.005 0.000 2.979 32 A HA -0.205 4.115 4.320 0.000 0.000 0.260 32 A C 0.930 178.517 177.584 0.004 0.000 1.282 32 A CA 0.930 52.964 52.037 -0.006 0.000 0.971 32 A CB -2.611 16.384 19.000 -0.009 0.000 1.124 32 A HN 0.798 nan 8.150 nan 0.000 0.826 33 S N -0.853 114.854 115.700 0.011 0.000 2.614 33 S HA 0.739 5.209 4.470 0.000 0.000 0.265 33 S C 0.056 174.684 174.600 0.048 0.000 1.303 33 S CA -0.322 57.892 58.200 0.025 0.000 1.000 33 S CB 1.304 64.513 63.200 0.013 0.000 0.935 33 S HN 0.882 nan 8.310 nan 0.000 0.551 34 L N 1.150 122.425 121.223 0.087 0.000 2.346 34 L HA 0.547 4.887 4.340 0.000 0.000 0.276 34 L C -0.245 176.715 176.870 0.151 0.000 1.006 34 L CA -0.587 54.347 54.840 0.156 0.000 0.817 34 L CB 2.234 44.428 42.059 0.226 0.000 1.272 34 L HN 0.726 nan 8.230 nan 0.000 0.421 35 T N 2.578 117.227 114.554 0.158 0.000 2.863 35 T HA 0.764 5.114 4.350 0.000 0.000 0.285 35 T C -0.857 173.901 174.700 0.097 0.000 1.009 35 T CA -0.389 61.689 62.100 -0.036 0.000 0.989 35 T CB 1.337 70.189 68.868 -0.027 0.000 1.004 35 T HN 0.382 nan 8.240 nan 0.000 0.455 36 F N -1.305 118.586 119.950 -0.100 0.000 2.631 36 F HA 0.813 5.340 4.527 0.000 0.000 0.308 36 F C 0.508 176.157 175.800 -0.252 0.000 1.097 36 F CA -1.170 56.754 58.000 -0.127 0.000 0.952 36 F CB 1.137 40.066 39.000 -0.118 0.000 1.307 36 F HN 0.599 nan 8.300 nan 0.000 0.450 37 G N -0.339 108.457 108.800 -0.008 0.000 2.599 37 G HA2 0.139 4.099 3.960 0.000 0.000 0.196 37 G HA3 0.139 4.099 3.960 0.000 0.000 0.196 37 G C -0.647 174.212 174.900 -0.067 0.000 1.148 37 G CA -0.001 45.017 45.100 -0.136 0.000 0.809 37 G HN 0.477 nan 8.290 nan 0.000 0.764 38 Y N 2.525 122.888 120.300 0.106 0.000 2.397 38 Y HA 0.325 4.875 4.550 0.000 0.000 0.335 38 Y C -1.645 174.319 175.900 0.107 0.000 1.213 38 Y CA -2.174 55.941 58.100 0.025 0.000 1.391 38 Y CB 0.792 39.247 38.460 -0.008 0.000 1.293 38 Y HN 0.018 nan 8.280 nan 0.000 0.557 39 P HA 0.170 nan 4.420 nan 0.000 0.276 39 P C 0.520 177.845 177.300 0.042 0.000 1.244 39 P CA 0.567 63.650 63.100 -0.029 0.000 0.801 39 P CB 1.248 32.905 31.700 -0.071 0.000 1.006 40 G N 0.120 108.932 108.800 0.020 0.000 2.199 40 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 40 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 40 G C 0.045 174.927 174.900 -0.030 0.000 0.982 40 G CA 0.006 45.101 45.100 -0.008 0.000 0.632 40 G HN 0.529 nan 8.290 nan 0.000 0.529 41 V N 1.421 121.325 119.914 -0.017 0.000 2.557 41 V HA 0.435 4.555 4.120 0.000 0.000 0.301 41 V C 0.862 176.823 176.094 -0.222 0.000 1.026 41 V CA 1.271 63.467 62.300 -0.172 0.000 1.137 41 V CB 1.388 33.016 31.823 -0.324 0.000 0.917 41 V HN 0.781 nan 8.190 nan 0.000 0.484 42 S N 6.744 122.327 115.700 -0.195 0.000 2.561 42 S HA 0.698 5.168 4.470 0.000 0.000 0.303 42 S C -1.150 173.373 174.600 -0.128 0.000 1.110 42 S CA -0.818 57.305 58.200 -0.128 0.000 1.034 42 S CB 0.762 63.925 63.200 -0.062 0.000 1.010 42 S HN 0.464 nan 8.310 nan 0.000 0.482 43 L N 4.616 125.776 121.223 -0.105 0.000 2.341 43 L HA 0.712 5.052 4.340 0.000 0.000 0.278 43 L C 0.019 176.897 176.870 0.013 0.000 1.005 43 L CA -0.432 54.374 54.840 -0.057 0.000 0.818 43 L CB 1.184 43.207 42.059 -0.061 0.000 1.259 43 L HN 0.899 nan 8.230 nan 0.000 0.418 44 S N 0.997 116.720 115.700 0.039 0.000 2.588 44 S HA 0.858 5.328 4.470 0.000 0.000 0.275 44 S C -0.574 174.092 174.600 0.109 0.000 1.130 44 S CA -0.693 57.549 58.200 0.071 0.000 0.855 44 S CB 2.935 66.167 63.200 0.052 0.000 1.116 44 S HN 0.629 nan 8.310 nan 0.000 0.472 45 T N 0.564 115.205 114.554 0.146 0.000 2.885 45 T HA 0.644 4.994 4.350 0.000 0.000 0.322 45 T C -1.921 172.892 174.700 0.189 0.000 1.387 45 T CA -0.643 61.581 62.100 0.208 0.000 1.041 45 T CB 0.938 69.997 68.868 0.319 0.000 1.287 45 T HN 0.702 nan 8.240 nan 0.000 0.491 46 I N 3.598 124.282 120.570 0.190 0.000 2.465 46 I HA 0.692 4.862 4.170 0.000 0.000 0.291 46 I C -0.277 175.916 176.117 0.128 0.000 1.014 46 I CA -0.984 60.394 61.300 0.129 0.000 1.093 46 I CB 1.986 40.034 38.000 0.081 0.000 1.267 46 I HN 0.578 nan 8.210 nan 0.000 0.431 47 V N 2.312 122.276 119.914 0.084 0.000 3.130 47 V HA 0.955 5.076 4.120 0.000 0.000 0.310 47 V C -0.579 175.516 176.094 0.002 0.000 1.158 47 V CA -0.861 61.433 62.300 -0.010 0.000 1.029 47 V CB 1.876 33.651 31.823 -0.081 0.000 1.057 47 V HN 0.763 nan 8.190 nan 0.000 0.436 48 A N 1.037 123.826 122.820 -0.051 0.000 2.293 48 A HA 1.031 5.351 4.320 0.000 0.000 0.312 48 A C 0.265 177.867 177.584 0.029 0.000 1.309 48 A CA 0.250 52.278 52.037 -0.015 0.000 0.839 48 A CB 0.348 19.320 19.000 -0.047 0.000 1.155 48 A HN 2.429 nan 8.150 nan 0.000 0.501 49 G N -0.052 108.853 108.800 0.174 0.000 2.320 49 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 49 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 49 G C 0.330 175.500 174.900 0.449 0.000 1.306 49 G CA 0.366 45.601 45.100 0.225 0.000 0.836 49 G HN 1.356 nan 8.290 nan 0.000 0.517 50 S N -1.547 114.372 115.700 0.364 0.000 2.505 50 S HA 0.435 4.905 4.470 0.000 0.000 0.216 50 S C 0.744 175.567 174.600 0.372 0.000 1.018 50 S CA 0.478 58.959 58.200 0.468 0.000 0.911 50 S CB 0.523 63.907 63.200 0.306 0.000 0.818 50 S HN 0.758 nan 8.310 nan 0.000 0.497 51 R N -0.312 120.151 120.500 -0.061 0.000 2.604 51 R HA 0.648 4.988 4.340 0.000 0.000 0.270 51 R C -2.612 173.232 176.300 -0.761 0.000 1.052 51 R CA -0.773 55.020 56.100 -0.511 0.000 0.902 51 R CB 1.634 31.712 30.300 -0.371 0.000 1.233 51 R HN 0.269 nan 8.270 nan 0.000 0.455 52 L N 2.772 123.367 121.223 -1.047 0.000 2.438 52 L HA 0.598 4.938 4.340 0.000 0.000 0.270 52 L C -1.181 175.473 176.870 -0.359 0.000 0.972 52 L CA 0.014 54.483 54.840 -0.618 0.000 0.831 52 L CB 2.290 43.985 42.059 -0.606 0.000 1.273 52 L HN 0.845 nan 8.230 nan 0.000 0.405 53 T N 1.874 116.318 114.554 -0.184 0.000 2.916 53 T HA 0.986 5.336 4.350 0.000 0.000 0.292 53 T C -0.606 174.074 174.700 -0.033 0.000 1.055 53 T CA -0.344 61.689 62.100 -0.112 0.000 1.009 53 T CB 1.899 70.699 68.868 -0.114 0.000 1.118 53 T HN 0.960 nan 8.240 nan 0.000 0.497 54 A N 1.384 124.193 122.820 -0.018 0.000 2.414 54 A HA 0.732 5.052 4.320 0.000 0.000 0.306 54 A C -0.632 176.949 177.584 -0.006 0.000 1.054 54 A CA -0.859 51.184 52.037 0.011 0.000 0.724 54 A CB 1.325 20.345 19.000 0.035 0.000 1.267 54 A HN 0.746 nan 8.150 nan 0.000 0.418 55 E N 2.025 122.223 120.200 -0.003 0.000 2.130 55 E HA 0.515 4.865 4.350 0.000 0.000 0.284 55 E C -0.567 176.022 176.600 -0.018 0.000 1.018 55 E CA 0.276 56.665 56.400 -0.017 0.000 0.817 55 E CB 1.006 30.695 29.700 -0.018 0.000 1.078 55 E HN 0.647 nan 8.360 nan 0.000 0.396 56 M N 1.912 121.492 119.600 -0.033 0.000 2.658 56 M HA 0.419 4.899 4.480 0.000 0.000 0.295 56 M C -0.370 175.884 176.300 -0.077 0.000 1.248 56 M CA -0.847 54.424 55.300 -0.048 0.000 0.843 56 M CB 2.740 35.321 32.600 -0.032 0.000 1.749 56 M HN 0.330 nan 8.290 nan 0.000 0.464 57 Q N 0.165 119.899 119.800 -0.110 0.000 2.702 57 Q HA 0.671 5.011 4.340 0.000 0.000 0.289 57 Q C -1.860 174.041 176.000 -0.165 0.000 0.923 57 Q CA -0.974 54.755 55.803 -0.122 0.000 0.787 57 Q CB 1.913 30.590 28.738 -0.102 0.000 1.476 57 Q HN 0.790 nan 8.270 nan 0.000 0.402 58 S N -0.326 115.279 115.700 -0.158 0.000 2.638 58 S HA 0.505 4.975 4.470 0.000 0.000 0.302 58 S C 0.612 175.125 174.600 -0.144 0.000 1.096 58 S CA -0.005 58.088 58.200 -0.178 0.000 0.953 58 S CB 1.671 64.769 63.200 -0.170 0.000 1.107 58 S HN 0.921 nan 8.310 nan 0.000 0.503 59 S N 1.107 116.723 115.700 -0.140 0.000 2.406 59 S HA 0.001 4.471 4.470 0.000 0.000 0.228 59 S C 0.739 175.290 174.600 -0.082 0.000 1.020 59 S CA 0.555 58.692 58.200 -0.105 0.000 0.965 59 S CB -0.623 62.519 63.200 -0.097 0.000 0.798 59 S HN 0.753 nan 8.310 nan 0.000 0.488 60 N N 0.528 119.177 118.700 -0.085 0.000 2.170 60 N HA 0.245 4.985 4.740 0.000 0.000 0.222 60 N C 0.929 176.387 175.510 -0.086 0.000 1.218 60 N CA 0.601 53.611 53.050 -0.067 0.000 0.889 60 N CB 0.872 39.333 38.487 -0.043 0.000 1.083 60 N HN 0.573 nan 8.380 nan 0.000 0.520 61 G N 1.932 110.664 108.800 -0.114 0.000 2.179 61 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 61 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 61 G C 0.442 175.238 174.900 -0.172 0.000 1.010 61 G CA 0.602 45.618 45.100 -0.141 0.000 0.736 61 G HN 0.398 nan 8.290 nan 0.000 0.513 62 N N -0.320 118.279 118.700 -0.169 0.000 2.299 62 N HA 0.280 5.020 4.740 0.000 0.000 0.246 62 N C 0.009 175.402 175.510 -0.195 0.000 1.254 62 N CA 0.374 53.313 53.050 -0.185 0.000 0.879 62 N CB 0.623 39.019 38.487 -0.151 0.000 1.214 62 N HN 0.218 nan 8.380 nan 0.000 0.510 63 S N -0.066 115.515 115.700 -0.199 0.000 2.501 63 S HA 0.537 5.007 4.470 0.000 0.000 0.301 63 S C -1.068 173.459 174.600 -0.122 0.000 1.096 63 S CA -0.521 57.641 58.200 -0.062 0.000 1.063 63 S CB 1.141 64.337 63.200 -0.006 0.000 1.042 63 S HN 0.212 nan 8.310 nan 0.000 0.494 64 W N 2.533 123.834 121.300 0.002 0.000 2.689 64 W HA 0.731 5.391 4.660 0.000 0.000 0.340 64 W C -0.200 176.378 176.519 0.099 0.000 1.060 64 W CA -0.784 56.579 57.345 0.030 0.000 1.218 64 W CB 0.857 30.325 29.460 0.013 0.000 1.410 64 W HN 0.574 nan 8.180 nan 0.000 0.528 65 I N -0.767 120.002 120.570 0.332 0.000 2.892 65 I HA 0.615 4.785 4.170 0.000 0.000 0.306 65 I C -0.836 175.425 176.117 0.239 0.000 1.078 65 I CA -1.125 60.340 61.300 0.276 0.000 1.032 65 I CB 2.208 40.345 38.000 0.227 0.000 1.229 65 I HN 0.097 nan 8.210 nan 0.000 0.435 66 D N 3.177 123.684 120.400 0.179 0.000 2.163 66 D HA 0.558 5.198 4.640 0.000 0.000 0.248 66 D C -0.817 175.555 176.300 0.120 0.000 1.035 66 D CA -0.164 53.920 54.000 0.139 0.000 0.872 66 D CB 2.806 43.666 40.800 0.099 0.000 1.183 66 D HN 0.319 nan 8.370 nan 0.000 0.445 67 V N 3.333 123.315 119.914 0.113 0.000 2.487 67 V HA 0.454 4.574 4.120 0.000 0.000 0.298 67 V C 0.002 176.157 176.094 0.101 0.000 1.028 67 V CA -0.657 61.706 62.300 0.106 0.000 0.860 67 V CB 1.584 33.471 31.823 0.106 0.000 0.991 67 V HN 0.361 nan 8.190 nan 0.000 0.427 68 I N 5.854 126.479 120.570 0.091 0.000 2.418 68 I HA 0.477 4.647 4.170 0.000 0.000 0.287 68 I C -0.906 175.251 176.117 0.066 0.000 1.008 68 I CA -0.485 60.861 61.300 0.077 0.000 1.104 68 I CB 1.856 39.888 38.000 0.054 0.000 1.264 68 I HN 0.312 nan 8.210 nan 0.000 0.438 69 I N 5.858 126.462 120.570 0.056 0.000 2.339 69 I HA 0.336 4.506 4.170 0.000 0.000 0.290 69 I C 0.512 176.499 176.117 -0.217 0.000 0.994 69 I CA 0.077 61.375 61.300 -0.004 0.000 1.191 69 I CB 0.588 38.639 38.000 0.084 0.000 1.343 69 I HN 0.666 nan 8.210 nan 0.000 0.458 70 D N 4.717 125.008 120.400 -0.182 0.000 3.452 70 D HA -0.304 4.336 4.640 0.000 0.000 0.164 70 D C 0.569 176.746 176.300 -0.204 0.000 1.074 70 D CA 1.330 55.186 54.000 -0.239 0.000 1.069 70 D CB -0.266 40.304 40.800 -0.384 0.000 0.527 70 D HN 0.536 nan 8.370 nan 0.000 0.558 71 N N 0.979 119.540 118.700 -0.232 0.000 2.273 71 N HA 0.086 4.826 4.740 0.000 0.000 0.231 71 N C -0.303 175.240 175.510 0.056 0.000 1.134 71 N CA 0.127 53.140 53.050 -0.061 0.000 0.856 71 N CB -0.122 38.356 38.487 -0.014 0.000 1.068 71 N HN 0.408 nan 8.380 nan 0.000 0.510 72 H N 0.469 119.563 119.070 0.040 0.000 2.671 72 H HA 0.189 4.745 4.556 0.000 0.000 0.372 72 H C -1.906 173.445 175.328 0.038 0.000 1.227 72 H CA -1.519 54.555 56.048 0.043 0.000 1.426 72 H CB 0.203 30.004 29.762 0.064 0.000 1.480 72 H HN -0.039 nan 8.280 nan 0.000 0.611 73 P HA -0.013 nan 4.420 nan 0.000 0.266 73 P C -2.277 175.086 177.300 0.104 0.000 1.195 73 P CA -0.836 62.324 63.100 0.099 0.000 0.768 73 P CB 0.087 31.827 31.700 0.067 0.000 0.838 74 P HA 0.089 nan 4.420 nan 0.000 0.272 74 P C -0.771 176.580 177.300 0.085 0.000 1.230 74 P CA 0.140 63.288 63.100 0.081 0.000 0.788 74 P CB 0.552 32.290 31.700 0.062 0.000 0.949 75 T N 0.959 115.572 114.554 0.098 0.000 2.792 75 T HA 0.376 4.726 4.350 0.000 0.000 0.280 75 T C -0.028 174.753 174.700 0.135 0.000 0.990 75 T CA -0.465 61.698 62.100 0.105 0.000 0.960 75 T CB 0.567 69.494 68.868 0.098 0.000 0.939 75 T HN 0.428 nan 8.240 nan 0.000 0.439 76 S N 3.626 119.427 115.700 0.170 0.000 2.508 76 S HA 0.778 5.248 4.470 0.000 0.000 0.284 76 S C -0.383 174.440 174.600 0.373 0.000 1.192 76 S CA -0.828 57.537 58.200 0.276 0.000 1.070 76 S CB 0.457 63.815 63.200 0.263 0.000 1.004 76 S HN 0.613 nan 8.310 nan 0.000 0.493 77 I N 1.698 122.466 120.570 0.329 0.000 2.582 77 I HA 0.437 4.607 4.170 0.000 0.000 0.292 77 I C -0.284 175.682 176.117 -0.252 0.000 1.066 77 I CA -0.755 60.587 61.300 0.069 0.000 1.053 77 I CB 2.354 40.369 38.000 0.025 0.000 1.241 77 I HN 0.624 nan 8.210 nan 0.000 0.421 78 K N 6.573 126.482 120.400 -0.818 0.000 2.211 78 K HA 0.561 4.881 4.320 0.000 0.000 0.275 78 K C -1.198 175.059 176.600 -0.571 0.000 1.024 78 K CA -0.518 55.026 56.287 -1.239 0.000 0.887 78 K CB 0.980 32.435 32.500 -1.742 0.000 1.084 78 K HN 0.555 nan 8.250 nan 0.000 0.463 79 L N 3.879 124.853 121.223 -0.416 0.000 2.276 79 L HA 0.189 4.529 4.340 0.000 0.000 0.286 79 L C 0.644 177.379 176.870 -0.226 0.000 1.061 79 L CA -0.563 54.129 54.840 -0.246 0.000 0.807 79 L CB 1.091 43.047 42.059 -0.171 0.000 1.177 79 L HN 0.738 nan 8.230 nan 0.000 0.429 80 D N 1.791 122.085 120.400 -0.177 0.000 2.368 80 D HA 0.042 4.682 4.640 0.000 0.000 0.240 80 D C 0.716 176.941 176.300 -0.125 0.000 1.169 80 D CA 0.216 54.130 54.000 -0.143 0.000 0.906 80 D CB 1.744 42.476 40.800 -0.113 0.000 1.187 80 D HN 0.686 nan 8.370 nan 0.000 0.435 81 A N 3.123 125.878 122.820 -0.108 0.000 2.067 81 A HA -0.133 4.188 4.320 0.000 0.000 0.219 81 A C 0.997 178.531 177.584 -0.082 0.000 1.158 81 A CA 1.003 52.984 52.037 -0.094 0.000 0.661 81 A CB -0.034 18.919 19.000 -0.079 0.000 0.801 81 A HN 0.636 nan 8.150 nan 0.000 0.452 82 Q N -0.193 119.561 119.800 -0.076 0.000 2.260 82 Q HA 0.340 4.680 4.340 0.000 0.000 0.242 82 Q C -0.093 175.865 176.000 -0.069 0.000 0.932 82 Q CA -0.544 55.220 55.803 -0.065 0.000 0.891 82 Q CB 0.723 29.427 28.738 -0.057 0.000 1.222 82 Q HN 0.530 nan 8.270 nan 0.000 0.453 83 Q N 2.203 121.966 119.800 -0.061 0.000 2.315 83 Q HA -0.099 4.242 4.340 0.000 0.000 0.289 83 Q C -0.913 175.054 176.000 -0.056 0.000 1.044 83 Q CA 0.492 56.260 55.803 -0.058 0.000 0.920 83 Q CB 0.477 29.186 28.738 -0.048 0.000 1.214 83 Q HN 0.543 nan 8.270 nan 0.000 0.392 84 Q N 1.980 121.746 119.800 -0.057 0.000 2.345 84 Q HA 0.355 4.696 4.340 0.000 0.000 0.275 84 Q C -1.378 174.592 176.000 -0.049 0.000 1.063 84 Q CA -0.871 54.899 55.803 -0.055 0.000 0.819 84 Q CB 1.501 30.200 28.738 -0.064 0.000 1.356 84 Q HN 0.462 nan 8.270 nan 0.000 0.418 85 T N 1.931 116.456 114.554 -0.048 0.000 2.752 85 T HA 0.276 4.626 4.350 0.000 0.000 0.295 85 T C -0.086 174.584 174.700 -0.050 0.000 0.923 85 T CA -0.201 61.870 62.100 -0.049 0.000 1.112 85 T CB 0.419 69.254 68.868 -0.055 0.000 0.884 85 T HN 0.382 nan 8.240 nan 0.000 0.525 86 V N 4.319 124.207 119.914 -0.043 0.000 2.350 86 V HA 0.267 4.387 4.120 0.000 0.000 0.276 86 V C 0.507 176.573 176.094 -0.047 0.000 1.028 86 V CA -0.868 61.409 62.300 -0.037 0.000 0.860 86 V CB 1.270 33.082 31.823 -0.018 0.000 0.990 86 V HN 0.843 nan 8.190 nan 0.000 0.453 87 E N 3.758 123.924 120.200 -0.057 0.000 2.257 87 E HA 0.252 4.602 4.350 0.000 0.000 0.278 87 E C 0.276 176.845 176.600 -0.051 0.000 1.049 87 E CA -0.249 56.100 56.400 -0.085 0.000 0.876 87 E CB 0.929 30.576 29.700 -0.088 0.000 1.035 87 E HN 0.654 nan 8.360 nan 0.000 0.419 88 L N 5.002 126.183 121.223 -0.070 0.000 2.200 88 L HA 0.191 4.531 4.340 0.000 0.000 0.200 88 L C 0.419 177.346 176.870 0.095 0.000 1.072 88 L CA 0.210 55.064 54.840 0.024 0.000 0.787 88 L CB -0.008 42.086 42.059 0.058 0.000 0.957 88 L HN 0.538 nan 8.230 nan 0.000 0.459 89 F N -2.457 117.435 119.950 -0.097 0.000 2.686 89 F HA 0.587 5.114 4.527 0.000 0.000 0.311 89 F C -0.849 174.799 175.800 -0.254 0.000 1.128 89 F CA -1.183 56.673 58.000 -0.240 0.000 0.946 89 F CB 1.140 39.974 39.000 -0.277 0.000 1.336 89 F HN -0.161 nan 8.300 nan 0.000 0.457 90 H N 1.574 120.416 119.070 -0.379 0.000 3.128 90 H HA 0.558 5.114 4.556 0.000 0.000 0.336 90 H C -2.368 172.613 175.328 -0.579 0.000 1.026 90 H CA -0.695 55.144 56.048 -0.349 0.000 1.376 90 H CB 1.393 31.011 29.762 -0.240 0.000 1.882 90 H HN 0.617 nan 8.280 nan 0.000 0.479 91 F N 3.993 124.040 119.950 0.163 0.000 2.593 91 F HA 0.348 4.875 4.527 0.000 0.000 0.320 91 F C -1.628 174.131 175.800 -0.069 0.000 1.060 91 F CA -2.362 55.622 58.000 -0.026 0.000 0.940 91 F CB 1.250 40.291 39.000 0.070 0.000 1.268 91 F HN 0.406 nan 8.300 nan 0.000 0.475 92 P HA -0.043 nan 4.420 nan 0.000 0.221 92 P C -0.493 176.892 177.300 0.143 0.000 1.150 92 P CA 1.355 64.501 63.100 0.075 0.000 0.800 92 P CB 0.274 32.002 31.700 0.046 0.000 0.787 93 N N -1.496 117.313 118.700 0.182 0.000 2.402 93 N HA 0.246 4.986 4.740 0.000 0.000 0.294 93 N C -0.493 175.147 175.510 0.217 0.000 1.203 93 N CA -0.492 52.651 53.050 0.154 0.000 0.838 93 N CB 1.264 39.804 38.487 0.089 0.000 1.306 93 N HN -0.214 nan 8.380 nan 0.000 0.510 94 S N -0.546 115.254 115.700 0.167 0.000 2.565 94 S HA 0.710 5.180 4.470 0.000 0.000 0.274 94 S C 0.442 175.112 174.600 0.117 0.000 1.309 94 S CA -0.460 57.852 58.200 0.186 0.000 1.043 94 S CB 1.144 64.416 63.200 0.121 0.000 0.939 94 S HN 0.707 nan 8.310 nan 0.000 0.504 95 G N 0.854 109.724 108.800 0.117 0.000 2.645 95 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 95 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 95 G C -1.757 172.967 174.900 -0.294 0.000 1.415 95 G CA -0.723 44.295 45.100 -0.136 0.000 0.785 95 G HN 0.609 nan 8.290 nan 0.000 0.483 96 E N 0.033 119.971 120.200 -0.437 0.000 2.259 96 E HA 0.462 4.812 4.350 0.000 0.000 0.281 96 E C -0.908 175.273 176.600 -0.699 0.000 1.027 96 E CA -0.500 55.680 56.400 -0.366 0.000 0.838 96 E CB 0.448 30.012 29.700 -0.225 0.000 1.066 96 E HN 0.453 nan 8.360 nan 0.000 0.401 97 H N 2.946 121.928 119.070 -0.148 0.000 2.806 97 H HA 0.298 4.854 4.556 0.000 0.000 0.367 97 H C -0.821 174.438 175.328 -0.115 0.000 1.136 97 H CA -0.857 55.044 56.048 -0.245 0.000 1.178 97 H CB 1.708 31.104 29.762 -0.612 0.000 1.718 97 H HN 0.428 nan 8.280 nan 0.000 0.540 98 R N 1.537 122.041 120.500 0.006 0.000 2.407 98 R HA 0.537 4.877 4.340 0.000 0.000 0.303 98 R C -1.628 174.712 176.300 0.066 0.000 0.981 98 R CA -0.503 55.617 56.100 0.034 0.000 0.905 98 R CB 0.695 30.992 30.300 -0.006 0.000 1.099 98 R HN 0.323 nan 8.270 nan 0.000 0.459 99 V N 3.946 123.931 119.914 0.119 0.000 2.577 99 V HA 0.446 4.566 4.120 0.000 0.000 0.303 99 V C -0.757 175.406 176.094 0.116 0.000 1.042 99 V CA -0.749 61.641 62.300 0.150 0.000 0.872 99 V CB 1.689 33.660 31.823 0.247 0.000 0.998 99 V HN 0.857 nan 8.190 nan 0.000 0.423 100 E N 3.978 124.233 120.200 0.093 0.000 2.234 100 E HA 0.673 5.023 4.350 0.000 0.000 0.266 100 E C -1.643 175.001 176.600 0.074 0.000 0.877 100 E CA -0.671 55.770 56.400 0.069 0.000 0.758 100 E CB 2.066 31.793 29.700 0.045 0.000 1.170 100 E HN 0.655 nan 8.360 nan 0.000 0.415 101 I N 4.993 125.600 120.570 0.061 0.000 2.378 101 I HA 0.369 4.539 4.170 0.000 0.000 0.291 101 I C -0.785 175.357 176.117 0.041 0.000 0.992 101 I CA -0.812 60.531 61.300 0.072 0.000 1.154 101 I CB 1.408 39.461 38.000 0.088 0.000 1.315 101 I HN 0.438 nan 8.210 nan 0.000 0.448 102 I N 5.130 125.744 120.570 0.074 0.000 2.436 102 I HA 0.239 4.409 4.170 0.000 0.000 0.289 102 I C 0.167 176.378 176.117 0.155 0.000 1.010 102 I CA -0.373 60.966 61.300 0.065 0.000 1.098 102 I CB 1.322 39.349 38.000 0.046 0.000 1.266 102 I HN 0.523 nan 8.210 nan 0.000 0.434 103 H N 6.122 125.213 119.070 0.035 0.000 2.899 103 H HA 0.220 4.776 4.556 0.000 0.000 0.303 103 H C 0.541 175.925 175.328 0.092 0.000 1.042 103 H CA 0.124 56.254 56.048 0.137 0.000 1.479 103 H CB 0.958 30.850 29.762 0.216 0.000 1.493 103 H HN 0.586 nan 8.280 nan 0.000 0.534 104 R N 2.440 122.931 120.500 -0.016 0.000 2.140 104 R HA 0.060 4.400 4.340 0.000 0.000 0.213 104 R C 0.716 176.865 176.300 -0.251 0.000 1.059 104 R CA 0.073 56.139 56.100 -0.057 0.000 1.000 104 R CB 0.353 30.707 30.300 0.091 0.000 0.910 104 R HN 0.356 nan 8.270 nan 0.000 0.455 105 S N 0.783 116.140 115.700 -0.571 0.000 2.608 105 S HA 0.052 4.522 4.470 0.000 0.000 0.261 105 S C 0.167 174.122 174.600 -1.074 0.000 1.314 105 S CA -0.452 57.300 58.200 -0.747 0.000 0.992 105 S CB 0.837 63.859 63.200 -0.298 0.000 0.935 105 S HN 0.244 nan 8.310 nan 0.000 0.564 106 E N 0.493 119.853 120.200 -1.400 0.000 2.334 106 E HA 0.414 4.765 4.350 0.000 0.000 0.256 106 E C 0.290 176.299 176.600 -0.984 0.000 0.958 106 E CA -0.970 54.847 56.400 -0.973 0.000 0.821 106 E CB 0.423 29.632 29.700 -0.819 0.000 1.269 106 E HN 0.365 nan 8.360 nan 0.000 0.413 107 N N 0.671 118.812 118.700 -0.933 0.000 2.094 107 N HA -0.155 4.585 4.740 0.000 0.000 0.191 107 N C 1.587 176.743 175.510 -0.591 0.000 1.023 107 N CA 2.058 54.595 53.050 -0.855 0.000 0.857 107 N CB -0.240 37.425 38.487 -1.370 0.000 1.013 107 N HN 0.711 nan 8.380 nan 0.000 0.426 108 W N 1.229 122.130 121.300 -0.665 0.000 2.465 108 W HA -0.063 4.597 4.660 0.000 0.000 0.268 108 W C 1.288 177.763 176.519 -0.074 0.000 1.242 108 W CA 0.454 57.680 57.345 -0.198 0.000 1.248 108 W CB -1.195 28.266 29.460 0.001 0.000 1.118 108 W HN 0.261 nan 8.180 nan 0.000 0.587 109 H N 1.021 119.606 119.070 -0.809 0.000 2.389 109 H HA 0.182 4.738 4.556 0.000 0.000 0.299 109 H C 1.552 176.694 175.328 -0.309 0.000 1.081 109 H CA 0.788 56.418 56.048 -0.697 0.000 1.345 109 H CB -0.115 29.132 29.762 -0.859 0.000 1.393 109 H HN 0.250 nan 8.280 nan 0.000 0.520 110 G N 0.026 108.742 108.800 -0.141 0.000 2.362 110 G HA2 0.039 3.999 3.960 0.000 0.000 0.288 110 G HA3 0.039 3.999 3.960 0.000 0.000 0.288 110 G C -1.752 173.051 174.900 -0.162 0.000 1.305 110 G CA -0.745 44.287 45.100 -0.114 0.000 0.910 110 G HN 0.281 nan 8.290 nan 0.000 0.518 111 Q N -0.906 118.783 119.800 -0.185 0.000 2.309 111 Q HA 0.794 5.134 4.340 0.000 0.000 0.264 111 Q C -1.009 174.761 176.000 -0.383 0.000 1.008 111 Q CA -1.061 54.573 55.803 -0.281 0.000 0.853 111 Q CB 2.861 31.462 28.738 -0.228 0.000 1.314 111 Q HN 0.526 nan 8.270 nan 0.000 0.448 112 V N 1.956 121.454 119.914 -0.694 0.000 2.547 112 V HA 0.532 4.652 4.120 0.000 0.000 0.299 112 V C -0.366 175.177 176.094 -0.917 0.000 1.040 112 V CA -0.449 61.388 62.300 -0.772 0.000 0.913 112 V CB 2.044 33.306 31.823 -0.934 0.000 0.992 112 V HN 0.962 nan 8.190 nan 0.000 0.449 113 T N 5.095 119.342 114.554 -0.510 0.000 2.824 113 T HA 0.553 4.903 4.350 0.000 0.000 0.282 113 T C -0.911 173.691 174.700 -0.164 0.000 0.993 113 T CA -0.293 61.611 62.100 -0.326 0.000 0.967 113 T CB 1.380 70.141 68.868 -0.179 0.000 0.960 113 T HN 0.431 nan 8.240 nan 0.000 0.441 114 L N 3.807 125.022 121.223 -0.014 0.000 2.287 114 L HA 0.536 4.876 4.340 0.000 0.000 0.287 114 L C 0.720 177.614 176.870 0.041 0.000 1.022 114 L CA 0.043 54.923 54.840 0.066 0.000 0.814 114 L CB 0.766 42.938 42.059 0.188 0.000 1.217 114 L HN 0.539 nan 8.230 nan 0.000 0.420 115 K N 3.261 123.669 120.400 0.014 0.000 2.141 115 K HA 0.170 4.490 4.320 0.000 0.000 0.202 115 K C -0.396 176.209 176.600 0.009 0.000 1.045 115 K CA 0.666 56.957 56.287 0.006 0.000 0.971 115 K CB 0.305 32.799 32.500 -0.009 0.000 0.795 115 K HN 0.801 nan 8.250 nan 0.000 0.459 116 Q N 0.003 119.810 119.800 0.012 0.000 2.702 116 Q HA 0.450 4.790 4.340 0.000 0.000 0.289 116 Q C -1.715 174.301 176.000 0.026 0.000 0.923 116 Q CA -0.909 54.898 55.803 0.008 0.000 0.787 116 Q CB 1.180 29.917 28.738 -0.001 0.000 1.476 116 Q HN -0.121 nan 8.270 nan 0.000 0.402 117 L N 0.529 121.777 121.223 0.043 0.000 2.381 117 L HA 0.704 5.044 4.340 0.000 0.000 0.268 117 L C -0.626 176.345 176.870 0.168 0.000 0.997 117 L CA -0.327 54.578 54.840 0.109 0.000 0.818 117 L CB 2.414 44.586 42.059 0.188 0.000 1.310 117 L HN 0.760 nan 8.230 nan 0.000 0.416 118 T N 3.080 117.708 114.554 0.123 0.000 2.791 118 T HA 0.583 4.933 4.350 0.000 0.000 0.288 118 T C -0.919 173.810 174.700 0.048 0.000 0.999 118 T CA -0.274 61.889 62.100 0.105 0.000 0.952 118 T CB 1.145 70.021 68.868 0.013 0.000 0.938 118 T HN 0.336 nan 8.240 nan 0.000 0.444 119 L N 3.961 125.228 121.223 0.073 0.000 2.295 119 L HA 0.589 4.929 4.340 0.000 0.000 0.285 119 L C -0.062 176.795 176.870 -0.020 0.000 1.035 119 L CA 0.108 54.879 54.840 -0.116 0.000 0.806 119 L CB 1.351 43.145 42.059 -0.441 0.000 1.214 119 L HN 0.517 nan 8.230 nan 0.000 0.426 120 T N 5.007 119.521 114.554 -0.067 0.000 2.733 120 T HA 0.792 5.142 4.350 0.000 0.000 0.294 120 T C 0.266 174.998 174.700 0.054 0.000 0.956 120 T CA 0.275 62.370 62.100 -0.008 0.000 0.987 120 T CB 0.810 69.644 68.868 -0.055 0.000 0.920 120 T HN 1.073 nan 8.240 nan 0.000 0.470 121 G N 2.144 111.021 108.800 0.130 0.000 2.439 121 G HA2 0.180 4.140 3.960 0.000 0.000 0.186 121 G HA3 0.180 4.140 3.960 0.000 0.000 0.186 121 G C 0.488 175.456 174.900 0.113 0.000 1.260 121 G CA 0.298 45.461 45.100 0.105 0.000 1.020 121 G HN 0.655 nan 8.290 nan 0.000 0.470 122 T N -1.551 112.969 114.554 -0.057 0.000 2.964 122 T HA 0.467 4.818 4.350 0.000 0.000 0.249 122 T C 0.486 174.901 174.700 -0.475 0.000 1.000 122 T CA 1.680 63.675 62.100 -0.175 0.000 0.992 122 T CB -0.065 68.771 68.868 -0.053 0.000 1.087 122 T HN 1.614 nan 8.240 nan 0.000 0.489 123 Q N -0.506 119.059 119.800 -0.392 0.000 2.666 123 Q HA 0.417 4.757 4.340 0.000 0.000 0.276 123 Q C -1.857 173.966 176.000 -0.296 0.000 0.952 123 Q CA -1.008 54.576 55.803 -0.365 0.000 0.850 123 Q CB -0.006 28.620 28.738 -0.186 0.000 1.512 123 Q HN 0.178 nan 8.270 nan 0.000 0.395 124 F N 1.500 121.314 119.950 -0.226 0.000 2.456 124 F HA 0.351 4.878 4.527 0.000 0.000 0.358 124 F C 0.415 176.187 175.800 -0.047 0.000 1.095 124 F CA -0.250 57.653 58.000 -0.162 0.000 1.216 124 F CB 0.629 39.398 39.000 -0.385 0.000 1.125 124 F HN 0.340 nan 8.300 nan 0.000 0.549 125 L N 4.371 125.709 121.223 0.192 0.000 2.479 125 L HA 0.369 4.709 4.340 0.000 0.000 0.249 125 L C -2.043 175.002 176.870 0.293 0.000 1.178 125 L CA -2.079 52.874 54.840 0.188 0.000 0.811 125 L CB 0.125 42.240 42.059 0.093 0.000 1.187 125 L HN 0.349 nan 8.230 nan 0.000 0.480 126 P HA 0.006 nan 4.420 nan 0.000 0.267 126 P C -0.790 176.576 177.300 0.110 0.000 1.200 126 P CA -0.157 63.012 63.100 0.115 0.000 0.772 126 P CB 0.432 32.163 31.700 0.052 0.000 0.855 127 A N 5.218 128.079 122.820 0.068 0.000 2.561 127 A HA 0.186 4.506 4.320 0.000 0.000 0.234 127 A C -1.865 175.752 177.584 0.054 0.000 1.055 127 A CA -0.572 51.507 52.037 0.070 0.000 0.756 127 A CB -1.475 17.542 19.000 0.028 0.000 0.986 127 A HN 0.427 nan 8.150 nan 0.000 0.505 128 P HA 0.177 nan 4.420 nan 0.000 0.267 128 P C -0.590 176.726 177.300 0.026 0.000 1.200 128 P CA -0.036 63.088 63.100 0.039 0.000 0.772 128 P CB 0.413 32.138 31.700 0.041 0.000 0.855 129 V N 4.516 124.439 119.914 0.015 0.000 2.465 129 V HA 0.194 4.314 4.120 0.000 0.000 0.279 129 V C 0.651 176.749 176.094 0.007 0.000 1.045 129 V CA -0.323 61.982 62.300 0.009 0.000 0.938 129 V CB 0.608 32.431 31.823 0.001 0.000 0.986 129 V HN 0.354 nan 8.190 nan 0.000 0.467 130 L N 6.189 127.418 121.223 0.012 0.000 2.399 130 L HA 0.460 4.801 4.340 0.000 0.000 0.265 130 L C -1.992 174.875 176.870 -0.004 0.000 1.089 130 L CA -1.759 53.088 54.840 0.012 0.000 0.802 130 L CB 0.825 42.906 42.059 0.036 0.000 1.180 130 L HN 0.437 nan 8.230 nan 0.000 0.454 131 P HA 0.003 nan 4.420 nan 0.000 0.268 131 P C -0.011 177.259 177.300 -0.051 0.000 1.208 131 P CA -0.303 62.768 63.100 -0.049 0.000 0.777 131 P CB 0.484 32.143 31.700 -0.068 0.000 0.875 132 Q N 0.869 120.620 119.800 -0.081 0.000 2.083 132 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 132 Q C 0.483 176.429 176.000 -0.091 0.000 0.969 132 Q CA 1.244 57.002 55.803 -0.075 0.000 0.838 132 Q CB -0.117 28.573 28.738 -0.080 0.000 0.900 132 Q HN 0.468 nan 8.270 nan 0.000 0.436 133 R N 1.372 121.768 120.500 -0.173 0.000 2.590 133 R HA 0.170 4.510 4.340 0.000 0.000 0.274 133 R C -0.161 176.108 176.300 -0.051 0.000 1.061 133 R CA 0.535 56.512 56.100 -0.205 0.000 1.081 133 R CB 0.474 30.391 30.300 -0.639 0.000 0.984 133 R HN -0.062 nan 8.270 nan 0.000 0.448 134 K N 2.948 123.384 120.400 0.060 0.000 2.471 134 K HA 0.440 4.761 4.320 0.000 0.000 0.252 134 K C -0.834 175.881 176.600 0.191 0.000 0.938 134 K CA -0.448 55.883 56.287 0.073 0.000 0.796 134 K CB 1.871 34.232 32.500 -0.231 0.000 1.161 134 K HN 0.371 nan 8.250 nan 0.000 0.425 135 I N 3.061 123.800 120.570 0.282 0.000 2.603 135 I HA 0.395 4.565 4.170 0.000 0.000 0.300 135 I C -1.187 175.117 176.117 0.313 0.000 1.017 135 I CA -1.285 60.170 61.300 0.258 0.000 1.098 135 I CB 1.759 39.893 38.000 0.223 0.000 1.279 135 I HN 0.334 nan 8.210 nan 0.000 0.437 136 L N 6.945 128.307 121.223 0.232 0.000 2.356 136 L HA 0.644 4.984 4.340 0.000 0.000 0.277 136 L C -1.126 175.816 176.870 0.121 0.000 0.996 136 L CA -0.417 54.537 54.840 0.189 0.000 0.822 136 L CB 1.734 43.908 42.059 0.192 0.000 1.256 136 L HN 0.301 nan 8.230 nan 0.000 0.413 137 V N 6.350 126.315 119.914 0.085 0.000 2.417 137 V HA 0.501 4.621 4.120 0.000 0.000 0.291 137 V C -0.118 176.060 176.094 0.140 0.000 1.024 137 V CA -0.542 61.819 62.300 0.103 0.000 0.861 137 V CB 1.468 33.311 31.823 0.033 0.000 0.985 137 V HN 0.629 nan 8.190 nan 0.000 0.436 138 L N 4.564 125.910 121.223 0.205 0.000 2.329 138 L HA 0.996 5.337 4.340 0.000 0.000 0.279 138 L C 0.673 177.723 176.870 0.300 0.000 1.014 138 L CA -0.009 54.989 54.840 0.263 0.000 0.814 138 L CB 1.720 43.950 42.059 0.284 0.000 1.257 138 L HN 0.879 nan 8.230 nan 0.000 0.424 139 G N 1.703 110.721 108.800 0.364 0.000 2.393 139 G HA2 0.314 4.274 3.960 0.000 0.000 0.264 139 G HA3 0.314 4.274 3.960 0.000 0.000 0.264 139 G C -1.988 173.176 174.900 0.440 0.000 1.221 139 G CA -0.143 45.177 45.100 0.367 0.000 0.912 139 G HN 0.583 nan 8.290 nan 0.000 0.483 140 D N -1.521 119.108 120.400 0.382 0.000 2.577 140 D HA 0.483 5.123 4.640 0.000 0.000 0.248 140 D C 1.944 178.460 176.300 0.361 0.000 1.181 140 D CA 0.873 55.107 54.000 0.391 0.000 1.083 140 D CB 0.060 41.073 40.800 0.354 0.000 1.198 140 D HN 0.750 nan 8.370 nan 0.000 0.626 141 S N -0.852 115.070 115.700 0.370 0.000 2.419 141 S HA -0.130 4.340 4.470 0.000 0.000 0.233 141 S C 1.966 176.743 174.600 0.296 0.000 1.016 141 S CA 1.023 59.431 58.200 0.346 0.000 0.974 141 S CB -0.930 62.495 63.200 0.374 0.000 0.786 141 S HN 0.327 nan 8.310 nan 0.000 0.492 142 V N 2.185 122.307 119.914 0.346 0.000 2.295 142 V HA -0.163 3.957 4.120 0.000 0.000 0.246 142 V C 2.881 179.271 176.094 0.493 0.000 1.049 142 V CA 2.310 64.838 62.300 0.380 0.000 1.024 142 V CB -1.587 30.388 31.823 0.254 0.000 0.648 142 V HN 0.581 nan 8.190 nan 0.000 0.447 143 T N -1.386 113.443 114.554 0.458 0.000 2.833 143 T HA -0.207 4.144 4.350 0.000 0.000 0.269 143 T C 1.752 176.563 174.700 0.185 0.000 1.054 143 T CA 1.789 64.100 62.100 0.351 0.000 1.135 143 T CB -0.470 68.584 68.868 0.309 0.000 0.869 143 T HN 0.526 nan 8.240 nan 0.000 0.466 144 C N 0.842 120.268 119.300 0.209 0.000 2.522 144 C HA 0.396 4.856 4.460 0.000 0.000 0.271 144 C C 2.155 177.208 174.990 0.105 0.000 1.425 144 C CA 0.017 59.131 59.018 0.160 0.000 1.751 144 C CB -1.449 26.426 27.740 0.224 0.000 1.775 144 C HN 0.834 nan 8.230 nan 0.000 0.557 145 G N 1.257 110.075 108.800 0.030 0.000 2.137 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 145 G C -0.066 174.587 174.900 -0.412 0.000 1.002 145 G CA 0.377 45.376 45.100 -0.169 0.000 0.702 145 G HN 0.700 nan 8.290 nan 0.000 0.515 146 E N -0.105 119.733 120.200 -0.603 0.000 2.465 146 E HA 0.368 4.718 4.350 0.000 0.000 0.260 146 E C 1.395 177.485 176.600 -0.850 0.000 0.980 146 E CA 0.804 56.372 56.400 -1.385 0.000 0.927 146 E CB -0.003 28.979 29.700 -1.197 0.000 0.934 146 E HN 1.861 nan 8.360 nan 0.000 0.459 147 A N 3.986 126.333 122.820 -0.789 0.000 3.021 147 A HA -0.238 4.082 4.320 0.000 0.000 0.257 147 A C 1.031 178.441 177.584 -0.291 0.000 1.277 147 A CA 1.117 52.988 52.037 -0.276 0.000 1.012 147 A CB -2.360 16.563 19.000 -0.129 0.000 1.147 147 A HN 0.790 nan 8.150 nan 0.000 0.861 148 I N -0.377 120.003 120.570 -0.316 0.000 2.286 148 I HA -0.161 4.009 4.170 0.000 0.000 0.248 148 I C 1.065 177.004 176.117 -0.297 0.000 1.115 148 I CA 1.737 62.864 61.300 -0.288 0.000 1.392 148 I CB -0.163 37.627 38.000 -0.350 0.000 1.065 148 I HN 0.291 nan 8.210 nan 0.000 0.418 149 D N 1.154 121.365 120.400 -0.315 0.000 2.587 149 D HA 0.065 4.705 4.640 0.000 0.000 0.233 149 D C 0.401 176.304 176.300 -0.663 0.000 1.213 149 D CA -0.152 53.635 54.000 -0.355 0.000 0.827 149 D CB -0.088 40.569 40.800 -0.239 0.000 1.006 149 D HN 0.342 nan 8.370 nan 0.000 0.490 150 R N -0.920 118.988 120.500 -0.986 0.000 2.784 150 R HA 0.362 4.702 4.340 0.000 0.000 0.266 150 R C -0.519 175.183 176.300 -0.998 0.000 1.044 150 R CA -0.151 54.805 56.100 -1.907 0.000 1.151 150 R CB 0.676 29.959 30.300 -1.696 0.000 1.037 150 R HN -0.217 nan 8.270 nan 0.000 0.478 151 V N 1.303 120.743 119.914 -0.789 0.000 2.686 151 V HA 0.421 4.541 4.120 0.000 0.000 0.306 151 V C -0.115 175.894 176.094 -0.142 0.000 1.065 151 V CA -0.871 61.244 62.300 -0.308 0.000 0.894 151 V CB 1.785 33.516 31.823 -0.152 0.000 1.004 151 V HN 1.061 nan 8.190 nan 0.000 0.424 152 A N 3.164 125.925 122.820 -0.099 0.000 2.546 152 A HA 0.530 4.850 4.320 0.000 0.000 0.243 152 A C 1.499 179.107 177.584 0.040 0.000 1.063 152 A CA 1.048 53.074 52.037 -0.019 0.000 0.757 152 A CB -0.374 18.610 19.000 -0.026 0.000 0.991 152 A HN 2.297 nan 8.150 nan 0.000 0.503 153 G N 1.650 110.501 108.800 0.085 0.000 2.279 153 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 153 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 153 G C 0.146 175.127 174.900 0.135 0.000 1.015 153 G CA 0.333 45.488 45.100 0.091 0.000 0.621 153 G HN 0.838 nan 8.290 nan 0.000 0.506 154 E N 1.487 121.818 120.200 0.219 0.000 2.343 154 E HA 0.391 4.741 4.350 0.000 0.000 0.269 154 E C -0.744 176.009 176.600 0.256 0.000 1.047 154 E CA -0.587 55.978 56.400 0.274 0.000 0.874 154 E CB 0.648 30.619 29.700 0.452 0.000 1.033 154 E HN 0.255 nan 8.360 nan 0.000 0.409 155 D N 2.453 122.897 120.400 0.073 0.000 2.351 155 D HA 0.004 4.644 4.640 0.000 0.000 0.251 155 D C 0.052 176.094 176.300 -0.429 0.000 1.137 155 D CA 0.081 54.024 54.000 -0.096 0.000 0.879 155 D CB 0.708 41.462 40.800 -0.077 0.000 1.181 155 D HN 0.222 nan 8.370 nan 0.000 0.448 156 K N 2.052 121.930 120.400 -0.870 0.000 2.550 156 K HA -0.095 4.225 4.320 0.000 0.000 0.280 156 K C -0.054 176.036 176.600 -0.851 0.000 0.987 156 K CA 0.412 55.676 56.287 -1.705 0.000 1.048 156 K CB 0.187 32.052 32.500 -1.058 0.000 0.879 156 K HN 0.651 nan 8.250 nan 0.000 0.491 157 N N -0.287 117.904 118.700 -0.850 0.000 3.039 157 N HA 0.097 4.837 4.740 0.000 0.000 0.257 157 N C 0.143 175.597 175.510 -0.093 0.000 1.497 157 N CA -0.519 52.364 53.050 -0.279 0.000 0.861 157 N CB 0.911 39.303 38.487 -0.159 0.000 1.479 157 N HN 0.341 nan 8.380 nan 0.000 0.547 158 T N -3.422 111.031 114.554 -0.169 0.000 3.051 158 T HA -0.071 4.279 4.350 0.000 0.000 0.269 158 T C 1.422 176.001 174.700 -0.202 0.000 1.127 158 T CA 0.702 62.540 62.100 -0.437 0.000 1.107 158 T CB -0.286 68.091 68.868 -0.819 0.000 0.898 158 T HN 0.554 nan 8.240 nan 0.000 0.517 159 R N -0.585 119.679 120.500 -0.393 0.000 2.189 159 R HA -0.048 4.292 4.340 0.000 0.000 0.223 159 R C 1.376 177.574 176.300 -0.169 0.000 1.092 159 R CA 0.907 56.428 56.100 -0.964 0.000 0.989 159 R CB -0.254 29.450 30.300 -0.993 0.000 0.876 159 R HN 0.466 nan 8.270 nan 0.000 0.457 160 W N 0.040 121.292 121.300 -0.081 0.000 2.525 160 W HA -0.059 4.601 4.660 0.000 0.000 0.259 160 W C 0.534 177.026 176.519 -0.046 0.000 1.253 160 W CA -0.258 57.052 57.345 -0.059 0.000 1.262 160 W CB -0.376 29.047 29.460 -0.061 0.000 1.122 160 W HN 0.098 nan 8.180 nan 0.000 0.607 161 W N 1.877 123.165 121.300 -0.020 0.000 2.238 161 W HA 0.110 4.770 4.660 0.000 0.000 0.321 161 W C 0.420 176.860 176.519 -0.131 0.000 1.293 161 W CA -0.334 56.972 57.345 -0.065 0.000 1.204 161 W CB 0.625 30.061 29.460 -0.040 0.000 1.167 161 W HN -0.340 nan 8.180 nan 0.000 0.553 162 N N 1.882 120.583 118.700 0.002 0.000 2.533 162 N HA 0.299 5.039 4.740 0.000 0.000 0.289 162 N C 0.080 175.543 175.510 -0.080 0.000 1.103 162 N CA -0.067 52.952 53.050 -0.053 0.000 0.877 162 N CB 1.637 40.054 38.487 -0.116 0.000 1.419 162 N HN 0.379 nan 8.380 nan 0.000 0.517 163 A N 3.841 126.637 122.820 -0.040 0.000 1.898 163 A HA 0.039 4.359 4.320 0.000 0.000 0.214 163 A C 1.964 179.510 177.584 -0.065 0.000 1.183 163 A CA 0.855 52.861 52.037 -0.052 0.000 0.622 163 A CB -0.136 18.845 19.000 -0.031 0.000 0.824 163 A HN 0.711 nan 8.150 nan 0.000 0.444 164 R N -0.010 120.463 120.500 -0.045 0.000 2.105 164 R HA -0.113 4.227 4.340 0.000 0.000 0.239 164 R C 1.178 177.448 176.300 -0.050 0.000 1.135 164 R CA 1.638 57.715 56.100 -0.038 0.000 0.967 164 R CB -0.143 30.145 30.300 -0.020 0.000 0.861 164 R HN 0.616 nan 8.270 nan 0.000 0.442 165 E N 0.305 120.459 120.200 -0.077 0.000 2.465 165 E HA 0.026 4.376 4.350 0.000 0.000 0.195 165 E C -0.203 176.322 176.600 -0.125 0.000 1.028 165 E CA -0.167 56.183 56.400 -0.084 0.000 0.899 165 E CB 0.716 30.360 29.700 -0.093 0.000 1.032 165 E HN 0.220 nan 8.360 nan 0.000 0.468 166 S N 0.016 115.626 115.700 -0.150 0.000 2.603 166 S HA -0.003 4.467 4.470 0.000 0.000 0.268 166 S C 1.165 175.820 174.600 0.091 0.000 1.317 166 S CA -0.715 57.401 58.200 -0.139 0.000 1.012 166 S CB 0.478 63.588 63.200 -0.149 0.000 0.926 166 S HN 0.380 nan 8.310 nan 0.000 0.539 167 Y N 0.983 121.511 120.300 0.380 0.000 2.256 167 Y HA 0.121 4.671 4.550 0.000 0.000 0.288 167 Y C 2.073 178.036 175.900 0.106 0.000 1.155 167 Y CA 1.075 59.283 58.100 0.181 0.000 1.203 167 Y CB -1.198 37.312 38.460 0.084 0.000 0.980 167 Y HN 0.668 nan 8.280 nan 0.000 0.530 168 G N 1.064 109.321 108.800 -0.905 0.000 2.402 168 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 168 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 168 G C 1.566 176.338 174.900 -0.213 0.000 1.162 168 G CA 1.282 46.006 45.100 -0.627 0.000 0.777 168 G HN 0.477 nan 8.290 nan 0.000 0.539 169 M N -0.108 119.397 119.600 -0.157 0.000 2.200 169 M HA 0.160 4.640 4.480 0.000 0.000 0.265 169 M C 2.557 178.840 176.300 -0.028 0.000 1.066 169 M CA 0.778 56.036 55.300 -0.070 0.000 1.127 169 M CB -0.361 32.202 32.600 -0.062 0.000 1.379 169 M HN 0.136 nan 8.290 nan 0.000 0.420 170 L N -0.477 120.739 121.223 -0.011 0.000 2.056 170 L HA -0.159 4.181 4.340 0.000 0.000 0.207 170 L C 2.517 179.409 176.870 0.038 0.000 1.078 170 L CA 1.197 56.050 54.840 0.022 0.000 0.749 170 L CB -0.996 41.093 42.059 0.050 0.000 0.901 170 L HN 0.298 nan 8.230 nan 0.000 0.433 171 T N -0.033 114.553 114.554 0.053 0.000 2.708 171 T HA -0.164 4.186 4.350 0.000 0.000 0.266 171 T C 2.045 176.789 174.700 0.074 0.000 1.037 171 T CA 1.344 63.492 62.100 0.081 0.000 1.146 171 T CB -0.247 68.692 68.868 0.118 0.000 0.865 171 T HN 0.437 nan 8.240 nan 0.000 0.435 172 A N 1.679 124.530 122.820 0.051 0.000 1.908 172 A HA -0.161 4.159 4.320 0.000 0.000 0.218 172 A C 2.226 179.826 177.584 0.028 0.000 1.181 172 A CA 2.089 54.159 52.037 0.056 0.000 0.627 172 A CB -0.589 18.435 19.000 0.039 0.000 0.818 172 A HN 0.497 nan 8.150 nan 0.000 0.445 173 K N -0.341 120.068 120.400 0.015 0.000 2.002 173 K HA -0.115 4.205 4.320 0.000 0.000 0.209 173 K C 2.169 178.772 176.600 0.004 0.000 1.048 173 K CA 1.355 57.644 56.287 0.003 0.000 0.930 173 K CB -0.396 32.105 32.500 0.002 0.000 0.714 173 K HN 0.345 nan 8.250 nan 0.000 0.438 174 A N 1.156 123.989 122.820 0.021 0.000 1.986 174 A HA -0.127 4.193 4.320 0.000 0.000 0.220 174 A C 1.903 179.501 177.584 0.025 0.000 1.171 174 A CA 1.382 53.434 52.037 0.025 0.000 0.640 174 A CB -0.482 18.543 19.000 0.041 0.000 0.811 174 A HN 0.381 nan 8.150 nan 0.000 0.451 175 L N -0.891 120.355 121.223 0.038 0.000 2.611 175 L HA 0.073 4.413 4.340 0.000 0.000 0.229 175 L C 0.320 177.119 176.870 -0.119 0.000 1.137 175 L CA 0.203 55.060 54.840 0.028 0.000 0.901 175 L CB -0.339 41.827 42.059 0.178 0.000 1.098 175 L HN 0.377 nan 8.230 nan 0.000 0.456 176 D N 1.311 121.657 120.400 -0.090 0.000 2.697 176 D HA -0.182 4.458 4.640 0.000 0.000 0.238 176 D C -0.183 176.017 176.300 -0.167 0.000 1.152 176 D CA 0.849 54.776 54.000 -0.122 0.000 0.666 176 D CB -0.346 40.365 40.800 -0.149 0.000 1.037 176 D HN 0.418 nan 8.370 nan 0.000 0.423 177 A N 1.224 123.984 122.820 -0.101 0.000 2.454 177 A HA 0.692 5.012 4.320 0.000 0.000 0.302 177 A C 0.094 177.683 177.584 0.008 0.000 1.079 177 A CA -0.735 51.254 52.037 -0.079 0.000 0.731 177 A CB 1.342 20.319 19.000 -0.038 0.000 1.299 177 A HN 0.193 nan 8.150 nan 0.000 0.413 178 Q N -0.395 119.437 119.800 0.053 0.000 2.443 178 Q HA 0.471 4.811 4.340 0.000 0.000 0.232 178 Q C -0.692 175.404 176.000 0.160 0.000 1.026 178 Q CA -0.065 55.809 55.803 0.119 0.000 0.924 178 Q CB 1.448 30.319 28.738 0.221 0.000 1.256 178 Q HN 0.613 nan 8.270 nan 0.000 0.519 179 V N 0.869 120.845 119.914 0.102 0.000 2.888 179 V HA 0.251 4.371 4.120 0.000 0.000 0.309 179 V C -1.647 174.391 176.094 -0.094 0.000 1.114 179 V CA -0.523 61.817 62.300 0.067 0.000 0.940 179 V CB 2.330 34.164 31.823 0.018 0.000 1.021 179 V HN 0.753 nan 8.190 nan 0.000 0.426 180 Q N 5.322 125.009 119.800 -0.189 0.000 2.312 180 Q HA 0.618 4.959 4.340 0.000 0.000 0.263 180 Q C -1.357 174.539 176.000 -0.173 0.000 0.995 180 Q CA -0.673 54.938 55.803 -0.319 0.000 0.853 180 Q CB 2.642 31.022 28.738 -0.597 0.000 1.300 180 Q HN 0.656 nan 8.270 nan 0.000 0.448 181 L N 2.322 123.448 121.223 -0.161 0.000 2.272 181 L HA 0.497 4.837 4.340 0.000 0.000 0.289 181 L C -0.593 176.147 176.870 -0.217 0.000 1.032 181 L CA -0.844 53.935 54.840 -0.102 0.000 0.810 181 L CB 1.323 43.357 42.059 -0.042 0.000 1.205 181 L HN 0.298 nan 8.230 nan 0.000 0.422 182 V N 3.305 123.120 119.914 -0.165 0.000 2.340 182 V HA 0.378 4.498 4.120 0.000 0.000 0.277 182 V C -0.294 175.942 176.094 0.236 0.000 1.017 182 V CA -0.415 61.668 62.300 -0.362 0.000 0.820 182 V CB 1.092 32.763 31.823 -0.253 0.000 1.028 182 V HN 1.001 nan 8.190 nan 0.000 0.436 183 C N 1.728 121.249 119.300 0.368 0.000 3.239 183 C HA 0.864 5.324 4.460 0.000 0.000 0.317 183 C C -1.506 173.644 174.990 0.266 0.000 1.310 183 C CA -0.855 58.436 59.018 0.454 0.000 1.371 183 C CB 2.011 29.942 27.740 0.317 0.000 1.714 183 C HN 0.843 nan 8.230 nan 0.000 0.473 184 W N 1.647 122.912 121.300 -0.058 0.000 3.132 184 W HA 0.523 5.183 4.660 0.000 0.000 0.337 184 W C 0.187 176.790 176.519 0.140 0.000 1.082 184 W CA -0.150 57.097 57.345 -0.164 0.000 1.242 184 W CB 1.842 30.817 29.460 -0.809 0.000 1.354 184 W HN 1.392 nan 8.180 nan 0.000 0.461 185 G N 1.856 110.952 108.800 0.494 0.000 2.414 185 G HA2 0.361 4.321 3.960 0.000 0.000 0.236 185 G HA3 0.361 4.321 3.960 0.000 0.000 0.236 185 G C 0.994 176.229 174.900 0.558 0.000 1.293 185 G CA 0.891 46.324 45.100 0.554 0.000 0.869 185 G HN 1.513 nan 8.290 nan 0.000 0.556 186 G N 1.228 110.300 108.800 0.453 0.000 2.212 186 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 186 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 186 G C 0.767 175.963 174.900 0.493 0.000 0.978 186 G CA 0.568 45.970 45.100 0.503 0.000 0.632 186 G HN 0.801 nan 8.290 nan 0.000 0.537 187 R N 0.674 121.432 120.500 0.430 0.000 2.500 187 R HA 0.681 5.021 4.340 0.000 0.000 0.277 187 R C 0.649 177.157 176.300 0.347 0.000 1.026 187 R CA 0.309 56.626 56.100 0.362 0.000 1.058 187 R CB 1.204 31.747 30.300 0.405 0.000 1.078 187 R HN 0.456 nan 8.270 nan 0.000 0.509 188 G N -0.072 108.882 108.800 0.255 0.000 3.140 188 G HA2 0.347 4.307 3.960 0.000 0.000 0.271 188 G HA3 0.347 4.307 3.960 0.000 0.000 0.271 188 G C 0.132 175.066 174.900 0.058 0.000 1.370 188 G CA -0.628 44.591 45.100 0.199 0.000 1.014 188 G HN 0.431 nan 8.290 nan 0.000 0.541 189 L N -0.209 121.004 121.223 -0.018 0.000 2.109 189 L HA 0.209 4.549 4.340 0.000 0.000 0.207 189 L C 2.173 178.905 176.870 -0.230 0.000 1.086 189 L CA 2.247 56.921 54.840 -0.277 0.000 0.760 189 L CB -0.190 41.558 42.059 -0.519 0.000 0.910 189 L HN 0.658 nan 8.230 nan 0.000 0.437 190 I N -3.411 117.115 120.570 -0.072 0.000 4.456 190 I HA 0.274 4.444 4.170 0.000 0.000 0.329 190 I C 0.311 176.430 176.117 0.004 0.000 1.313 190 I CA -0.521 60.751 61.300 -0.047 0.000 1.205 190 I CB 0.202 38.185 38.000 -0.028 0.000 1.179 190 I HN 0.121 nan 8.210 nan 0.000 0.419 191 R N 0.678 121.208 120.500 0.051 0.000 2.692 191 R HA 0.584 4.924 4.340 0.000 0.000 0.269 191 R C -1.329 175.013 176.300 0.070 0.000 1.030 191 R CA -0.600 55.520 56.100 0.033 0.000 0.882 191 R CB 1.157 31.464 30.300 0.013 0.000 1.250 191 R HN -0.042 nan 8.270 nan 0.000 0.465 192 S N 0.851 116.567 115.700 0.027 0.000 2.645 192 S HA 0.103 4.573 4.470 0.000 0.000 0.266 192 S C 1.101 175.717 174.600 0.027 0.000 1.258 192 S CA -0.511 57.724 58.200 0.059 0.000 0.990 192 S CB 0.256 63.441 63.200 -0.024 0.000 0.967 192 S HN 0.838 nan 8.310 nan 0.000 0.556 193 W N 2.502 123.856 121.300 0.091 0.000 2.331 193 W HA -0.182 4.478 4.660 0.000 0.000 0.291 193 W C 0.604 177.156 176.519 0.054 0.000 1.214 193 W CA 1.562 58.957 57.345 0.083 0.000 1.228 193 W CB -1.074 28.442 29.460 0.093 0.000 1.135 193 W HN 0.780 nan 8.180 nan 0.000 0.537 194 N N 0.621 118.658 118.700 -1.105 0.000 2.383 194 N HA 0.197 4.937 4.740 0.000 0.000 0.192 194 N C 1.584 176.808 175.510 -0.478 0.000 1.141 194 N CA 1.141 53.509 53.050 -1.135 0.000 0.851 194 N CB -0.355 37.208 38.487 -1.541 0.000 0.976 194 N HN 0.339 nan 8.380 nan 0.000 0.465 195 G N -0.340 108.289 108.800 -0.284 0.000 2.213 195 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 195 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 195 G C -0.106 174.715 174.900 -0.132 0.000 0.991 195 G CA -0.043 44.965 45.100 -0.154 0.000 0.629 195 G HN 0.413 nan 8.290 nan 0.000 0.517 196 K N 1.207 121.502 120.400 -0.175 0.000 2.451 196 K HA 0.328 4.648 4.320 0.000 0.000 0.280 196 K C 1.634 178.187 176.600 -0.077 0.000 1.020 196 K CA 0.942 57.155 56.287 -0.123 0.000 1.008 196 K CB 0.612 33.027 32.500 -0.142 0.000 0.917 196 K HN 0.425 nan 8.250 nan 0.000 0.478 197 T N -2.098 112.423 114.554 -0.055 0.000 3.054 197 T HA 0.003 4.353 4.350 0.000 0.000 0.255 197 T C 0.524 175.205 174.700 -0.032 0.000 1.035 197 T CA -0.037 62.041 62.100 -0.037 0.000 0.941 197 T CB 0.091 68.941 68.868 -0.031 0.000 1.026 197 T HN 0.611 nan 8.240 nan 0.000 0.533 198 D N 0.346 120.726 120.400 -0.034 0.000 2.462 198 D HA 0.156 4.796 4.640 0.000 0.000 0.221 198 D C -0.400 175.887 176.300 -0.022 0.000 1.173 198 D CA -0.456 53.530 54.000 -0.023 0.000 0.831 198 D CB -0.165 40.623 40.800 -0.020 0.000 1.001 198 D HN 0.196 nan 8.370 nan 0.000 0.499 199 D N 1.023 121.405 120.400 -0.031 0.000 2.377 199 D HA 0.335 4.975 4.640 0.000 0.000 0.245 199 D C 0.246 176.534 176.300 -0.021 0.000 1.196 199 D CA -0.337 53.639 54.000 -0.039 0.000 0.962 199 D CB 0.915 41.681 40.800 -0.057 0.000 1.127 199 D HN 0.179 nan 8.370 nan 0.000 0.471 200 A N 1.799 124.603 122.820 -0.026 0.000 2.476 200 A HA 0.073 4.393 4.320 0.000 0.000 0.275 200 A C 0.509 178.141 177.584 0.080 0.000 1.133 200 A CA -0.250 51.814 52.037 0.045 0.000 0.797 200 A CB -0.414 18.671 19.000 0.141 0.000 1.081 200 A HN 0.342 nan 8.150 nan 0.000 0.510 201 N N 1.238 119.937 118.700 -0.001 0.000 2.364 201 N HA 0.131 4.871 4.740 0.000 0.000 0.264 201 N C 1.322 176.637 175.510 -0.325 0.000 1.263 201 N CA -0.580 52.441 53.050 -0.048 0.000 0.959 201 N CB 0.357 38.770 38.487 -0.122 0.000 1.204 201 N HN 0.545 nan 8.380 nan 0.000 0.550 202 L N 2.136 123.045 121.223 -0.523 0.000 2.043 202 L HA -0.066 4.274 4.340 0.000 0.000 0.212 202 L C -1.056 175.148 176.870 -1.110 0.000 1.075 202 L CA 2.138 56.258 54.840 -1.201 0.000 0.752 202 L CB -1.502 40.110 42.059 -0.744 0.000 0.891 202 L HN 0.481 nan 8.230 nan 0.000 0.432 203 P HA -0.078 nan 4.420 nan 0.000 0.222 203 P C 0.775 177.922 177.300 -0.256 0.000 1.147 203 P CA 1.343 64.053 63.100 -0.650 0.000 0.790 203 P CB -0.071 31.367 31.700 -0.437 0.000 0.780 204 D N -0.684 119.505 120.400 -0.351 0.000 2.146 204 D HA -0.079 4.561 4.640 0.000 0.000 0.209 204 D C 1.751 177.620 176.300 -0.718 0.000 0.973 204 D CA 1.111 54.899 54.000 -0.353 0.000 0.860 204 D CB -0.806 39.897 40.800 -0.162 0.000 1.015 204 D HN 0.278 nan 8.370 nan 0.000 0.465 205 F N 0.571 120.279 119.950 -0.403 0.000 2.502 205 F HA -0.030 4.497 4.527 0.000 0.000 0.298 205 F C 2.227 178.015 175.800 -0.021 0.000 1.111 205 F CA -0.026 57.787 58.000 -0.311 0.000 1.445 205 F CB -1.193 37.956 39.000 0.248 0.000 1.081 205 F HN -0.078 nan 8.300 nan 0.000 0.558 206 Y N 1.687 121.795 120.300 -0.320 0.000 2.384 206 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 206 Y C 1.831 177.830 175.900 0.165 0.000 1.152 206 Y CA 1.612 59.715 58.100 0.005 0.000 1.258 206 Y CB -0.448 38.056 38.460 0.074 0.000 0.979 206 Y HN 0.151 nan 8.280 nan 0.000 0.549 207 Q N -0.291 119.401 119.800 -0.180 0.000 2.425 207 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 207 Q C -0.732 175.393 176.000 0.208 0.000 0.933 207 Q CA 0.313 56.060 55.803 -0.093 0.000 0.939 207 Q CB -0.009 28.708 28.738 -0.034 0.000 1.044 207 Q HN 0.298 nan 8.270 nan 0.000 0.513 208 F N -0.189 119.938 119.950 0.295 0.000 2.422 208 F HA 0.256 4.783 4.527 0.000 0.000 0.333 208 F C 1.690 177.729 175.800 0.400 0.000 1.095 208 F CA -1.125 57.076 58.000 0.335 0.000 1.038 208 F CB 1.119 40.337 39.000 0.364 0.000 1.156 208 F HN -0.252 nan 8.300 nan 0.000 0.483 209 T N 2.473 117.381 114.554 0.590 0.000 2.821 209 T HA 0.070 4.420 4.350 0.000 0.000 0.267 209 T C 0.050 174.993 174.700 0.405 0.000 1.046 209 T CA 1.268 63.686 62.100 0.529 0.000 1.139 209 T CB -0.178 69.037 68.868 0.578 0.000 0.871 209 T HN 0.398 nan 8.240 nan 0.000 0.454 210 L N -3.568 117.821 121.223 0.277 0.000 2.838 210 L HA 0.788 5.128 4.340 0.000 0.000 0.266 210 L C -0.202 176.713 176.870 0.074 0.000 1.040 210 L CA -0.812 54.050 54.840 0.037 0.000 0.906 210 L CB 0.877 42.921 42.059 -0.025 0.000 1.501 210 L HN 0.225 nan 8.230 nan 0.000 0.407 211 G N 0.723 109.563 108.800 0.068 0.000 2.829 211 G HA2 0.181 4.141 3.960 0.000 0.000 0.628 211 G HA3 0.181 4.141 3.960 0.000 0.000 0.628 211 G C -0.334 174.736 174.900 0.284 0.000 1.412 211 G CA 0.413 45.615 45.100 0.169 0.000 0.864 211 G HN 1.942 nan 8.290 nan 0.000 0.544 212 D N -1.736 118.740 120.400 0.127 0.000 2.672 212 D HA 0.258 4.898 4.640 0.000 0.000 0.287 212 D C 1.069 177.270 176.300 -0.165 0.000 1.559 212 D CA 1.004 54.974 54.000 -0.051 0.000 0.796 212 D CB -0.657 40.093 40.800 -0.084 0.000 1.181 212 D HN 1.038 nan 8.370 nan 0.000 0.458 213 T N -3.746 110.693 114.554 -0.191 0.000 2.793 213 T HA 0.455 4.805 4.350 0.000 0.000 0.299 213 T C 1.720 176.314 174.700 -0.178 0.000 1.038 213 T CA 0.175 62.199 62.100 -0.128 0.000 0.948 213 T CB 0.991 69.809 68.868 -0.083 0.000 1.231 213 T HN -0.020 nan 8.240 nan 0.000 0.538 214 G N -0.007 108.740 108.800 -0.087 0.000 2.471 214 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 214 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 214 G C 1.300 176.145 174.900 -0.093 0.000 1.125 214 G CA 0.726 45.790 45.100 -0.061 0.000 0.775 214 G HN 0.894 nan 8.290 nan 0.000 0.548 215 Q N 0.089 119.818 119.800 -0.119 0.000 2.220 215 Q HA 0.532 4.872 4.340 0.000 0.000 0.205 215 Q C 0.662 176.555 176.000 -0.177 0.000 0.865 215 Q CA -0.054 55.680 55.803 -0.115 0.000 0.960 215 Q CB 0.314 29.004 28.738 -0.080 0.000 1.097 215 Q HN 0.198 nan 8.270 nan 0.000 0.493 216 A N 3.381 126.014 122.820 -0.312 0.000 2.520 216 A HA 0.369 4.689 4.320 0.000 0.000 0.245 216 A C -2.130 175.317 177.584 -0.228 0.000 1.072 216 A CA -1.075 50.730 52.037 -0.386 0.000 0.761 216 A CB -0.217 18.256 19.000 -0.879 0.000 1.004 216 A HN 0.256 nan 8.150 nan 0.000 0.499 217 P HA 0.068 nan 4.420 nan 0.000 0.268 217 P C -0.599 176.828 177.300 0.212 0.000 1.204 217 P CA -0.025 63.095 63.100 0.033 0.000 0.768 217 P CB 0.417 32.106 31.700 -0.018 0.000 0.842 218 Q N 1.814 121.751 119.800 0.227 0.000 2.297 218 Q HA 0.040 4.380 4.340 0.000 0.000 0.267 218 Q C -0.182 175.977 176.000 0.266 0.000 1.006 218 Q CA 0.385 56.354 55.803 0.276 0.000 0.896 218 Q CB 0.721 29.566 28.738 0.178 0.000 1.186 218 Q HN 0.643 nan 8.270 nan 0.000 0.392 219 W N 4.659 126.004 121.300 0.075 0.000 2.356 219 W HA 0.033 4.693 4.660 0.000 0.000 0.311 219 W C -0.524 175.871 176.519 -0.207 0.000 1.328 219 W CA -0.511 56.810 57.345 -0.039 0.000 1.251 219 W CB 0.755 30.167 29.460 -0.080 0.000 1.280 219 W HN 0.520 nan 8.180 nan 0.000 0.524 220 D N 4.668 124.606 120.400 -0.770 0.000 2.325 220 D HA -0.010 4.630 4.640 0.000 0.000 0.251 220 D C 1.366 177.168 176.300 -0.829 0.000 1.196 220 D CA 0.209 53.831 54.000 -0.629 0.000 0.866 220 D CB 0.579 41.135 40.800 -0.406 0.000 1.101 220 D HN 0.408 nan 8.370 nan 0.000 0.476 221 H N 2.794 121.746 119.070 -0.196 0.000 2.521 221 H HA -0.122 4.435 4.556 0.000 0.000 0.286 221 H C 1.490 176.883 175.328 0.108 0.000 1.034 221 H CA 0.766 56.863 56.048 0.082 0.000 1.278 221 H CB 0.079 29.948 29.762 0.179 0.000 1.386 221 H HN 0.651 nan 8.280 nan 0.000 0.567 222 H N 1.706 120.788 119.070 0.019 0.000 2.518 222 H HA -0.025 4.531 4.556 0.000 0.000 0.289 222 H C 1.505 176.840 175.328 0.012 0.000 1.051 222 H CA 0.632 56.694 56.048 0.023 0.000 1.280 222 H CB 0.282 30.027 29.762 -0.028 0.000 1.380 222 H HN 0.317 nan 8.280 nan 0.000 0.566 223 R N -1.109 119.375 120.500 -0.028 0.000 2.236 223 R HA -0.045 4.296 4.340 0.000 0.000 0.208 223 R C -0.289 176.194 176.300 0.306 0.000 1.036 223 R CA 0.437 56.534 56.100 -0.006 0.000 1.001 223 R CB 0.310 30.378 30.300 -0.388 0.000 0.896 223 R HN 0.149 nan 8.270 nan 0.000 0.464 224 Y N 0.716 121.174 120.300 0.262 0.000 2.287 224 Y HA 0.183 4.733 4.550 0.000 0.000 0.325 224 Y C -1.444 174.625 175.900 0.282 0.000 1.139 224 Y CA -0.949 57.336 58.100 0.309 0.000 1.167 224 Y CB 1.247 39.987 38.460 0.467 0.000 1.158 224 Y HN -0.199 nan 8.280 nan 0.000 0.434 225 Q N 8.059 127.778 119.800 -0.135 0.000 2.431 225 Q HA 0.366 4.707 4.340 0.000 0.000 0.249 225 Q C -2.665 173.177 176.000 -0.262 0.000 1.025 225 Q CA -1.929 53.846 55.803 -0.047 0.000 0.835 225 Q CB 1.854 30.588 28.738 -0.008 0.000 1.207 225 Q HN 0.437 nan 8.270 nan 0.000 0.490 226 P HA 0.157 nan 4.420 nan 0.000 0.278 226 P C -0.147 177.113 177.300 -0.067 0.000 1.238 226 P CA -0.227 62.734 63.100 -0.232 0.000 0.794 226 P CB 1.538 33.181 31.700 -0.094 0.000 0.955 227 D N 0.554 120.968 120.400 0.023 0.000 2.213 227 D HA 0.019 4.659 4.640 0.000 0.000 0.205 227 D C 0.498 176.817 176.300 0.032 0.000 0.961 227 D CA 1.276 55.334 54.000 0.096 0.000 0.853 227 D CB 0.254 41.239 40.800 0.308 0.000 0.967 227 D HN 0.201 nan 8.370 nan 0.000 0.496 228 L N 0.636 121.890 121.223 0.051 0.000 2.410 228 L HA 0.432 4.772 4.340 0.000 0.000 0.270 228 L C -1.538 175.351 176.870 0.032 0.000 0.983 228 L CA -0.571 54.260 54.840 -0.015 0.000 0.822 228 L CB 2.170 44.182 42.059 -0.078 0.000 1.285 228 L HN -0.231 nan 8.230 nan 0.000 0.409 229 I N 6.037 126.615 120.570 0.013 0.000 2.389 229 I HA 0.442 4.612 4.170 0.000 0.000 0.288 229 I C -0.647 175.508 176.117 0.064 0.000 0.999 229 I CA -0.480 60.841 61.300 0.034 0.000 1.129 229 I CB 1.743 39.735 38.000 -0.013 0.000 1.288 229 I HN 0.515 nan 8.210 nan 0.000 0.444 230 I N 4.756 125.388 120.570 0.103 0.000 2.354 230 I HA 0.245 4.415 4.170 0.000 0.000 0.292 230 I C 0.181 176.407 176.117 0.182 0.000 0.989 230 I CA -0.223 61.158 61.300 0.135 0.000 1.188 230 I CB 1.825 39.920 38.000 0.160 0.000 1.342 230 I HN 0.475 nan 8.210 nan 0.000 0.457 231 S N 4.918 120.744 115.700 0.210 0.000 2.474 231 S HA 0.653 5.124 4.470 0.000 0.000 0.321 231 S C 0.197 174.980 174.600 0.305 0.000 1.080 231 S CA -0.426 57.949 58.200 0.293 0.000 1.106 231 S CB 1.030 64.468 63.200 0.396 0.000 0.984 231 S HN 0.714 nan 8.310 nan 0.000 0.464 232 A N 5.259 128.252 122.820 0.289 0.000 2.701 232 A HA 0.439 4.759 4.320 0.000 0.000 0.297 232 A C 0.054 177.785 177.584 0.245 0.000 1.197 232 A CA -0.402 51.787 52.037 0.254 0.000 0.963 232 A CB -0.310 18.854 19.000 0.274 0.000 1.175 232 A HN 0.720 nan 8.150 nan 0.000 0.531 233 I N -0.958 119.762 120.570 0.250 0.000 2.713 233 I HA 0.654 4.824 4.170 0.000 0.000 0.300 233 I C 1.234 177.476 176.117 0.208 0.000 1.009 233 I CA 1.419 62.842 61.300 0.205 0.000 1.305 233 I CB 1.532 39.589 38.000 0.096 0.000 1.430 233 I HN 0.447 nan 8.210 nan 0.000 0.546 234 G N 2.381 111.319 108.800 0.230 0.000 3.345 234 G HA2 -0.230 3.730 3.960 0.000 0.000 0.199 234 G HA3 -0.230 3.730 3.960 0.000 0.000 0.199 234 G C 0.961 176.006 174.900 0.241 0.000 1.057 234 G CA 0.216 45.477 45.100 0.268 0.000 0.865 234 G HN 0.573 nan 8.290 nan 0.000 0.449 235 T N 2.077 116.728 114.554 0.160 0.000 2.653 235 T HA -0.185 4.165 4.350 0.000 0.000 0.268 235 T C 2.125 176.974 174.700 0.249 0.000 1.035 235 T CA 1.855 64.043 62.100 0.147 0.000 1.154 235 T CB -0.304 68.638 68.868 0.124 0.000 0.862 235 T HN 0.408 nan 8.240 nan 0.000 0.441 236 N N 1.052 119.921 118.700 0.282 0.000 2.354 236 N HA -0.055 4.685 4.740 0.000 0.000 0.179 236 N C 1.499 177.184 175.510 0.292 0.000 1.021 236 N CA 0.770 54.010 53.050 0.316 0.000 0.887 236 N CB -0.297 38.404 38.487 0.355 0.000 0.974 236 N HN 0.457 nan 8.380 nan 0.000 0.437 237 D N 0.245 120.838 120.400 0.321 0.000 2.182 237 D HA -0.113 4.527 4.640 0.000 0.000 0.201 237 D C 1.002 177.364 176.300 0.104 0.000 0.986 237 D CA 0.891 55.043 54.000 0.255 0.000 0.847 237 D CB -0.120 40.921 40.800 0.402 0.000 0.942 237 D HN 0.256 nan 8.370 nan 0.000 0.467 238 F N 0.320 120.291 119.950 0.035 0.000 2.765 238 F HA 0.089 4.616 4.527 0.000 0.000 0.302 238 F C 2.409 178.229 175.800 0.033 0.000 1.111 238 F CA -0.150 57.846 58.000 -0.007 0.000 1.359 238 F CB -0.078 38.887 39.000 -0.058 0.000 1.097 238 F HN -0.200 nan 8.300 nan 0.000 0.577 239 S N 1.102 116.937 115.700 0.224 0.000 2.356 239 S HA -0.103 4.367 4.470 0.000 0.000 0.223 239 S C -0.205 174.481 174.600 0.144 0.000 1.032 239 S CA 1.490 59.813 58.200 0.204 0.000 1.005 239 S CB -0.961 62.418 63.200 0.299 0.000 0.867 239 S HN 0.145 nan 8.310 nan 0.000 0.449 240 P HA 0.288 nan 4.420 nan 0.000 0.222 240 P C 0.625 177.934 177.300 0.014 0.000 1.153 240 P CA 0.907 64.032 63.100 0.042 0.000 0.798 240 P CB -0.143 31.556 31.700 -0.003 0.000 0.796 241 G N -1.456 107.337 108.800 -0.011 0.000 2.336 241 G HA2 0.180 4.140 3.960 0.000 0.000 0.300 241 G HA3 0.180 4.140 3.960 0.000 0.000 0.300 241 G C -1.574 173.232 174.900 -0.157 0.000 1.375 241 G CA -0.925 44.150 45.100 -0.042 0.000 0.885 241 G HN -0.044 nan 8.290 nan 0.000 0.599 242 I N 2.889 123.357 120.570 -0.169 0.000 2.517 242 I HA 0.223 4.393 4.170 0.000 0.000 0.285 242 I C -1.300 174.594 176.117 -0.372 0.000 1.106 242 I CA -1.190 59.876 61.300 -0.391 0.000 1.402 242 I CB 1.068 38.980 38.000 -0.146 0.000 1.399 242 I HN 0.253 nan 8.210 nan 0.000 0.535 243 P HA 0.058 nan 4.420 nan 0.000 0.274 243 P C -0.773 176.495 177.300 -0.053 0.000 1.237 243 P CA -0.426 62.525 63.100 -0.248 0.000 0.793 243 P CB 0.498 32.053 31.700 -0.242 0.000 0.977 244 D N 0.407 120.796 120.400 -0.018 0.000 2.586 244 D HA -0.109 4.532 4.640 0.000 0.000 0.234 244 D C 1.574 177.840 176.300 -0.056 0.000 1.132 244 D CA 0.337 54.333 54.000 -0.006 0.000 0.860 244 D CB 0.538 41.332 40.800 -0.010 0.000 1.159 244 D HN 0.292 nan 8.370 nan 0.000 0.490 245 R N 3.654 124.083 120.500 -0.119 0.000 2.070 245 R HA -0.207 4.133 4.340 0.000 0.000 0.233 245 R C 1.898 178.001 176.300 -0.328 0.000 1.137 245 R CA 1.667 57.484 56.100 -0.472 0.000 0.945 245 R CB -0.403 29.737 30.300 -0.267 0.000 0.845 245 R HN 0.558 nan 8.270 nan 0.000 0.430 246 A N 0.063 122.795 122.820 -0.148 0.000 1.908 246 A HA -0.143 4.177 4.320 0.000 0.000 0.218 246 A C 2.225 179.773 177.584 -0.060 0.000 1.181 246 A CA 2.092 54.075 52.037 -0.091 0.000 0.627 246 A CB -0.956 18.014 19.000 -0.050 0.000 0.818 246 A HN 0.536 nan 8.150 nan 0.000 0.445 247 T N -1.865 112.666 114.554 -0.038 0.000 2.708 247 T HA -0.146 4.204 4.350 0.000 0.000 0.266 247 T C 1.814 176.522 174.700 0.013 0.000 1.037 247 T CA 1.659 63.754 62.100 -0.009 0.000 1.146 247 T CB -0.408 68.465 68.868 0.008 0.000 0.865 247 T HN 0.536 nan 8.240 nan 0.000 0.435 248 Y N 1.233 121.471 120.300 -0.104 0.000 2.145 248 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 248 Y C 2.105 178.012 175.900 0.012 0.000 1.145 248 Y CA 1.034 59.110 58.100 -0.041 0.000 1.148 248 Y CB -0.314 38.137 38.460 -0.014 0.000 0.981 248 Y HN 0.148 nan 8.280 nan 0.000 0.507 249 I N -0.002 120.610 120.570 0.070 0.000 2.315 249 I HA -0.331 3.839 4.170 0.000 0.000 0.248 249 I C 1.801 177.944 176.117 0.043 0.000 1.117 249 I CA 1.205 62.551 61.300 0.077 0.000 1.404 249 I CB -0.437 37.551 38.000 -0.020 0.000 1.071 249 I HN 0.281 nan 8.210 nan 0.000 0.419 250 N N 0.357 119.058 118.700 0.000 0.000 2.188 250 N HA -0.121 4.619 4.740 0.000 0.000 0.184 250 N C 1.837 177.349 175.510 0.003 0.000 1.018 250 N CA 1.647 54.697 53.050 -0.001 0.000 0.858 250 N CB -0.537 37.942 38.487 -0.013 0.000 0.989 250 N HN 0.305 nan 8.380 nan 0.000 0.426 251 T N 0.333 114.864 114.554 -0.038 0.000 2.777 251 T HA -0.107 4.243 4.350 0.000 0.000 0.266 251 T C 1.671 176.377 174.700 0.010 0.000 1.040 251 T CA 0.680 62.740 62.100 -0.067 0.000 1.141 251 T CB -0.306 68.455 68.868 -0.178 0.000 0.868 251 T HN 0.173 nan 8.240 nan 0.000 0.444 252 Y N 2.158 122.363 120.300 -0.157 0.000 2.200 252 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 252 Y C 2.770 178.683 175.900 0.021 0.000 1.137 252 Y CA 0.709 58.774 58.100 -0.059 0.000 1.163 252 Y CB -1.042 37.394 38.460 -0.040 0.000 0.988 252 Y HN 0.161 nan 8.280 nan 0.000 0.518 253 T N 0.264 114.914 114.554 0.160 0.000 2.684 253 T HA -0.225 4.125 4.350 0.000 0.000 0.267 253 T C 2.059 176.792 174.700 0.054 0.000 1.036 253 T CA 1.802 63.934 62.100 0.053 0.000 1.148 253 T CB -0.258 68.623 68.868 0.020 0.000 0.863 253 T HN 0.318 nan 8.240 nan 0.000 0.436 254 R N -0.056 120.487 120.500 0.071 0.000 2.083 254 R HA -0.124 4.216 4.340 0.000 0.000 0.237 254 R C 2.224 178.580 176.300 0.094 0.000 1.137 254 R CA 1.583 57.720 56.100 0.061 0.000 0.951 254 R CB -0.573 29.759 30.300 0.054 0.000 0.851 254 R HN 0.376 nan 8.270 nan 0.000 0.434 255 F N 0.844 120.788 119.950 -0.011 0.000 2.134 255 F HA -0.122 4.405 4.527 0.000 0.000 0.299 255 F C 1.870 177.645 175.800 -0.041 0.000 1.097 255 F CA 1.331 59.306 58.000 -0.042 0.000 1.264 255 F CB -0.354 38.612 39.000 -0.058 0.000 1.001 255 F HN -0.148 nan 8.300 nan 0.000 0.479 256 V N 0.756 120.584 119.914 -0.144 0.000 2.548 256 V HA -0.219 3.901 4.120 0.000 0.000 0.249 256 V C 2.490 178.449 176.094 -0.225 0.000 1.055 256 V CA 1.753 63.890 62.300 -0.271 0.000 1.065 256 V CB -0.661 31.069 31.823 -0.155 0.000 0.681 256 V HN 0.247 nan 8.190 nan 0.000 0.462 257 R N -0.149 120.272 120.500 -0.132 0.000 2.091 257 R HA -0.163 4.177 4.340 0.000 0.000 0.238 257 R C 2.419 178.645 176.300 -0.124 0.000 1.136 257 R CA 1.995 58.035 56.100 -0.101 0.000 0.959 257 R CB -0.713 29.557 30.300 -0.050 0.000 0.856 257 R HN 0.489 nan 8.270 nan 0.000 0.437 258 T N 1.647 116.109 114.554 -0.154 0.000 2.684 258 T HA -0.113 4.237 4.350 0.000 0.000 0.267 258 T C 1.880 176.439 174.700 -0.236 0.000 1.036 258 T CA 1.122 63.130 62.100 -0.153 0.000 1.148 258 T CB -0.162 68.645 68.868 -0.102 0.000 0.863 258 T HN 0.141 nan 8.240 nan 0.000 0.436 259 L N 0.296 121.279 121.223 -0.401 0.000 2.046 259 L HA -0.071 4.269 4.340 0.000 0.000 0.208 259 L C 2.526 179.342 176.870 -0.091 0.000 1.077 259 L CA 1.205 55.884 54.840 -0.269 0.000 0.747 259 L CB -0.638 41.184 42.059 -0.396 0.000 0.896 259 L HN 0.252 nan 8.230 nan 0.000 0.432 260 L N -0.293 120.857 121.223 -0.122 0.000 2.083 260 L HA -0.242 4.098 4.340 0.000 0.000 0.209 260 L C 2.301 179.136 176.870 -0.058 0.000 1.083 260 L CA 1.422 56.223 54.840 -0.065 0.000 0.752 260 L CB -0.466 41.547 42.059 -0.076 0.000 0.899 260 L HN 0.328 nan 8.230 nan 0.000 0.433 261 D N -0.200 120.148 120.400 -0.087 0.000 2.123 261 D HA -0.166 4.474 4.640 0.000 0.000 0.200 261 D C 1.850 178.077 176.300 -0.123 0.000 0.976 261 D CA 1.113 55.067 54.000 -0.077 0.000 0.831 261 D CB 0.008 40.770 40.800 -0.062 0.000 0.974 261 D HN 0.093 nan 8.370 nan 0.000 0.469 262 N N -0.341 118.216 118.700 -0.237 0.000 2.309 262 N HA -0.088 4.652 4.740 0.000 0.000 0.182 262 N C -0.033 175.124 175.510 -0.588 0.000 1.018 262 N CA 0.882 53.650 53.050 -0.469 0.000 0.876 262 N CB -0.029 37.974 38.487 -0.808 0.000 0.972 262 N HN 0.423 nan 8.380 nan 0.000 0.434 263 H N -0.949 118.106 119.070 -0.025 0.000 2.380 263 H HA 0.212 4.768 4.556 0.000 0.000 0.231 263 H C -1.733 173.590 175.328 -0.009 0.000 1.415 263 H CA -1.413 54.634 56.048 -0.002 0.000 1.433 263 H CB 1.480 31.245 29.762 0.004 0.000 1.544 263 H HN 0.113 nan 8.280 nan 0.000 0.503 264 P HA -0.151 nan 4.420 nan 0.000 0.223 264 P C 1.407 178.733 177.300 0.042 0.000 1.151 264 P CA 0.979 64.099 63.100 0.034 0.000 0.787 264 P CB 0.479 32.192 31.700 0.021 0.000 0.788 265 Q N -0.199 119.635 119.800 0.056 0.000 2.392 265 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 265 Q C 0.663 176.689 176.000 0.044 0.000 0.917 265 Q CA 0.156 55.986 55.803 0.045 0.000 0.939 265 Q CB -0.582 28.181 28.738 0.041 0.000 1.063 265 Q HN 0.035 nan 8.270 nan 0.000 0.516 266 A N 1.276 124.130 122.820 0.057 0.000 2.340 266 A HA 0.524 4.844 4.320 0.000 0.000 0.268 266 A C -0.289 177.308 177.584 0.021 0.000 1.100 266 A CA -0.224 51.833 52.037 0.033 0.000 0.803 266 A CB 0.529 19.548 19.000 0.032 0.000 1.043 266 A HN 0.207 nan 8.150 nan 0.000 0.488 267 T N 2.195 116.750 114.554 0.002 0.000 2.837 267 T HA 0.529 4.879 4.350 0.000 0.000 0.285 267 T C -0.122 174.598 174.700 0.033 0.000 0.984 267 T CA 0.183 62.305 62.100 0.037 0.000 1.049 267 T CB 0.366 69.228 68.868 -0.011 0.000 0.947 267 T HN 0.408 nan 8.240 nan 0.000 0.472 268 I N 2.670 123.277 120.570 0.062 0.000 2.404 268 I HA 0.489 4.659 4.170 0.000 0.000 0.293 268 I C -0.634 175.534 176.117 0.084 0.000 0.992 268 I CA -1.042 60.277 61.300 0.032 0.000 1.149 268 I CB 1.883 39.866 38.000 -0.029 0.000 1.315 268 I HN 0.233 nan 8.210 nan 0.000 0.446 269 V N 7.089 127.050 119.914 0.079 0.000 2.444 269 V HA 0.438 4.559 4.120 0.000 0.000 0.294 269 V C -0.072 176.081 176.094 0.099 0.000 1.022 269 V CA -0.541 61.819 62.300 0.099 0.000 0.850 269 V CB 1.840 33.700 31.823 0.062 0.000 0.992 269 V HN 0.472 nan 8.190 nan 0.000 0.426 270 L N 3.972 125.264 121.223 0.114 0.000 2.322 270 L HA 0.813 5.153 4.340 0.000 0.000 0.279 270 L C 0.118 177.100 176.870 0.188 0.000 1.036 270 L CA -0.116 54.821 54.840 0.160 0.000 0.807 270 L CB 1.884 43.996 42.059 0.088 0.000 1.226 270 L HN 0.683 nan 8.230 nan 0.000 0.433 271 T N -0.165 114.512 114.554 0.205 0.000 2.923 271 T HA 0.151 4.501 4.350 0.000 0.000 0.311 271 T C 0.468 175.281 174.700 0.188 0.000 1.183 271 T CA -0.567 61.615 62.100 0.136 0.000 1.020 271 T CB 1.657 70.522 68.868 -0.005 0.000 1.165 271 T HN 0.798 nan 8.240 nan 0.000 0.482 272 E N 2.038 122.333 120.200 0.159 0.000 2.427 272 E HA 0.302 4.652 4.350 0.000 0.000 0.196 272 E C 1.062 177.675 176.600 0.021 0.000 1.028 272 E CA 0.702 57.150 56.400 0.080 0.000 0.864 272 E CB -0.528 29.178 29.700 0.010 0.000 0.813 272 E HN 1.275 nan 8.360 nan 0.000 0.514 273 G N 0.457 109.259 108.800 0.004 0.000 2.757 273 G HA2 -0.111 3.849 3.960 0.000 0.000 0.638 273 G HA3 -0.111 3.849 3.960 0.000 0.000 0.638 273 G C 0.542 175.408 174.900 -0.056 0.000 1.344 273 G CA 0.357 45.430 45.100 -0.045 0.000 0.855 273 G HN 0.577 nan 8.290 nan 0.000 0.537 274 A N -0.949 121.825 122.820 -0.077 0.000 2.169 274 A HA 0.540 4.860 4.320 0.000 0.000 0.210 274 A C 2.330 179.930 177.584 0.027 0.000 1.168 274 A CA 1.482 53.498 52.037 -0.036 0.000 0.813 274 A CB -0.086 18.880 19.000 -0.057 0.000 0.861 274 A HN 0.772 nan 8.150 nan 0.000 0.481 275 I N 0.035 120.623 120.570 0.030 0.000 2.400 275 I HA -0.007 4.163 4.170 0.000 0.000 0.248 275 I C 0.481 176.689 176.117 0.153 0.000 1.109 275 I CA 0.317 61.664 61.300 0.078 0.000 1.425 275 I CB -0.121 37.878 38.000 -0.002 0.000 1.094 275 I HN 0.162 nan 8.210 nan 0.000 0.425 276 L N 1.717 122.958 121.223 0.030 0.000 2.483 276 L HA 0.019 4.359 4.340 0.000 0.000 0.276 276 L C -0.063 176.729 176.870 -0.129 0.000 1.213 276 L CA 0.389 55.188 54.840 -0.069 0.000 0.843 276 L CB 0.025 41.974 42.059 -0.183 0.000 1.107 276 L HN 0.277 nan 8.230 nan 0.000 0.487 277 N N -0.176 118.382 118.700 -0.236 0.000 2.647 277 N HA 0.566 5.306 4.740 0.000 0.000 0.266 277 N C 0.059 175.431 175.510 -0.230 0.000 1.373 277 N CA 0.540 53.364 53.050 -0.377 0.000 0.807 277 N CB 1.822 39.891 38.487 -0.698 0.000 1.513 277 N HN 0.722 nan 8.380 nan 0.000 0.505 278 G N 1.225 109.903 108.800 -0.203 0.000 2.634 278 G HA2 -0.361 3.599 3.960 0.000 0.000 0.309 278 G HA3 -0.361 3.599 3.960 0.000 0.000 0.309 278 G C 0.369 175.207 174.900 -0.103 0.000 1.265 278 G CA 0.934 45.956 45.100 -0.131 0.000 0.998 278 G HN 0.659 nan 8.290 nan 0.000 0.551 279 D N 0.486 120.841 120.400 -0.074 0.000 2.144 279 D HA -0.018 4.622 4.640 0.000 0.000 0.199 279 D C 2.478 178.743 176.300 -0.059 0.000 0.984 279 D CA 1.554 55.521 54.000 -0.055 0.000 0.834 279 D CB -0.196 40.586 40.800 -0.029 0.000 0.955 279 D HN 0.575 nan 8.370 nan 0.000 0.465 280 K N 0.643 121.015 120.400 -0.047 0.000 2.057 280 K HA -0.113 4.207 4.320 0.000 0.000 0.206 280 K C 2.075 178.522 176.600 -0.256 0.000 1.050 280 K CA 0.783 57.057 56.287 -0.022 0.000 0.935 280 K CB 0.017 32.544 32.500 0.046 0.000 0.715 280 K HN 0.009 nan 8.250 nan 0.000 0.439 281 K N 1.023 121.285 120.400 -0.230 0.000 2.009 281 K HA -0.177 4.143 4.320 0.000 0.000 0.210 281 K C 2.130 178.600 176.600 -0.218 0.000 1.049 281 K CA 1.523 57.663 56.287 -0.246 0.000 0.929 281 K CB -0.172 32.227 32.500 -0.167 0.000 0.714 281 K HN 0.129 nan 8.250 nan 0.000 0.440 282 A N 0.858 123.584 122.820 -0.157 0.000 1.933 282 A HA -0.111 4.209 4.320 0.000 0.000 0.218 282 A C 2.286 179.770 177.584 -0.167 0.000 1.175 282 A CA 1.908 53.869 52.037 -0.126 0.000 0.628 282 A CB -0.728 18.220 19.000 -0.086 0.000 0.814 282 A HN 0.530 nan 8.150 nan 0.000 0.444 283 A N -0.573 122.118 122.820 -0.216 0.000 1.873 283 A HA 0.008 4.328 4.320 0.000 0.000 0.215 283 A C 2.095 179.334 177.584 -0.576 0.000 1.186 283 A CA 1.659 53.484 52.037 -0.352 0.000 0.616 283 A CB -0.591 18.258 19.000 -0.252 0.000 0.823 283 A HN 0.645 nan 8.150 nan 0.000 0.442 284 L N 0.048 120.935 121.223 -0.559 0.000 2.083 284 L HA -0.086 4.254 4.340 0.000 0.000 0.209 284 L C 2.358 179.145 176.870 -0.138 0.000 1.083 284 L CA 1.710 56.274 54.840 -0.460 0.000 0.752 284 L CB -0.576 41.036 42.059 -0.743 0.000 0.899 284 L HN 0.152 nan 8.230 nan 0.000 0.433 285 V N -1.205 118.621 119.914 -0.148 0.000 2.332 285 V HA -0.289 3.831 4.120 0.000 0.000 0.248 285 V C 2.757 178.786 176.094 -0.109 0.000 1.055 285 V CA 1.850 64.084 62.300 -0.111 0.000 1.038 285 V CB -0.769 30.989 31.823 -0.108 0.000 0.651 285 V HN 0.614 nan 8.190 nan 0.000 0.450 286 S N -1.294 114.367 115.700 -0.065 0.000 2.356 286 S HA -0.187 4.283 4.470 0.000 0.000 0.223 286 S C 2.027 176.750 174.600 0.204 0.000 1.032 286 S CA 1.511 59.731 58.200 0.034 0.000 1.005 286 S CB -0.340 62.897 63.200 0.062 0.000 0.867 286 S HN 0.586 nan 8.310 nan 0.000 0.449 287 Y N 1.508 121.850 120.300 0.069 0.000 2.224 287 Y HA 0.032 4.582 4.550 -0.000 0.000 0.289 287 Y C 2.210 178.189 175.900 0.132 0.000 1.146 287 Y CA 0.088 58.281 58.100 0.155 0.000 1.182 287 Y CB -1.000 37.630 38.460 0.285 0.000 0.983 287 Y HN 0.291 nan 8.280 nan 0.000 0.524 288 I N -0.636 120.086 120.570 0.253 0.000 2.226 288 I HA -0.247 3.924 4.170 0.000 0.000 0.245 288 I C 2.648 178.741 176.117 -0.041 0.000 1.100 288 I CA 1.504 62.850 61.300 0.077 0.000 1.374 288 I CB -0.823 37.219 38.000 0.071 0.000 1.057 288 I HN 0.200 nan 8.210 nan 0.000 0.413 289 G N -0.105 108.646 108.800 -0.081 0.000 2.418 289 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 289 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 289 G C 1.562 176.437 174.900 -0.042 0.000 1.158 289 G CA 0.798 45.833 45.100 -0.109 0.000 0.771 289 G HN 0.436 nan 8.290 nan 0.000 0.545 290 E N -0.248 119.961 120.200 0.015 0.000 2.152 290 E HA -0.077 4.273 4.350 0.000 0.000 0.192 290 E C 2.541 179.141 176.600 -0.000 0.000 0.983 290 E CA 1.165 57.575 56.400 0.017 0.000 0.818 290 E CB -0.024 29.702 29.700 0.044 0.000 0.758 290 E HN 0.347 nan 8.360 nan 0.000 0.467 291 T N 0.655 115.210 114.554 0.003 0.000 2.684 291 T HA -0.167 4.183 4.350 0.000 0.000 0.267 291 T C 1.799 176.447 174.700 -0.086 0.000 1.036 291 T CA 1.390 63.462 62.100 -0.046 0.000 1.148 291 T CB -0.189 68.608 68.868 -0.117 0.000 0.863 291 T HN 0.190 nan 8.240 nan 0.000 0.436 292 R N 0.655 121.092 120.500 -0.105 0.000 2.096 292 R HA -0.105 4.235 4.340 0.000 0.000 0.235 292 R C 2.702 178.951 176.300 -0.085 0.000 1.127 292 R CA 1.421 57.447 56.100 -0.122 0.000 0.968 292 R CB -0.288 29.932 30.300 -0.133 0.000 0.861 292 R HN 0.508 nan 8.270 nan 0.000 0.440 293 Q N 1.043 120.812 119.800 -0.051 0.000 2.061 293 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 293 Q C 1.988 177.996 176.000 0.014 0.000 0.984 293 Q CA 1.681 57.476 55.803 -0.013 0.000 0.846 293 Q CB 0.109 28.844 28.738 -0.005 0.000 0.902 293 Q HN 0.413 nan 8.270 nan 0.000 0.421 294 Q N -0.074 119.724 119.800 -0.004 0.000 2.119 294 Q HA -0.130 4.211 4.340 0.000 0.000 0.201 294 Q C 2.250 178.254 176.000 0.007 0.000 0.972 294 Q CA 1.182 56.985 55.803 0.001 0.000 0.847 294 Q CB -0.030 28.703 28.738 -0.009 0.000 0.903 294 Q HN 0.435 nan 8.270 nan 0.000 0.433 295 L N -0.578 120.634 121.223 -0.018 0.000 2.083 295 L HA -0.150 4.190 4.340 0.000 0.000 0.209 295 L C 0.655 177.544 176.870 0.032 0.000 1.083 295 L CA 0.888 55.712 54.840 -0.027 0.000 0.752 295 L CB -0.443 41.563 42.059 -0.088 0.000 0.899 295 L HN 0.409 nan 8.230 nan 0.000 0.433 296 H N -0.093 118.922 119.070 -0.091 0.000 2.677 296 H HA -0.185 4.371 4.556 -0.000 0.000 0.321 296 H C -0.035 175.234 175.328 -0.098 0.000 1.171 296 H CA 0.420 56.417 56.048 -0.085 0.000 1.139 296 H CB -0.954 28.773 29.762 -0.060 0.000 1.515 296 H HN 0.217 nan 8.280 nan 0.000 0.423 297 S N 0.453 116.025 115.700 -0.214 0.000 2.473 297 S HA 0.327 4.797 4.470 0.000 0.000 0.307 297 S C 0.982 175.398 174.600 -0.307 0.000 1.094 297 S CA -0.356 57.721 58.200 -0.204 0.000 1.070 297 S CB 0.670 63.766 63.200 -0.173 0.000 1.019 297 S HN 0.597 nan 8.310 nan 0.000 0.480 298 N N 4.281 122.844 118.700 -0.228 0.000 2.434 298 N HA 0.069 4.809 4.740 0.000 0.000 0.196 298 N C 0.692 176.105 175.510 -0.162 0.000 1.183 298 N CA 0.070 52.996 53.050 -0.207 0.000 0.849 298 N CB -0.126 38.317 38.487 -0.073 0.000 0.992 298 N HN 0.557 nan 8.380 nan 0.000 0.460 299 R N -0.319 120.058 120.500 -0.205 0.000 2.397 299 R HA 0.281 4.621 4.340 0.000 0.000 0.241 299 R C -0.572 175.599 176.300 -0.214 0.000 0.914 299 R CA -0.049 56.006 56.100 -0.076 0.000 1.071 299 R CB 0.998 31.279 30.300 -0.032 0.000 1.116 299 R HN 0.060 nan 8.270 nan 0.000 0.524 300 V N 1.762 121.318 119.914 -0.596 0.000 2.487 300 V HA 0.446 4.566 4.120 0.000 0.000 0.298 300 V C -0.719 174.887 176.094 -0.814 0.000 1.028 300 V CA -0.540 61.472 62.300 -0.480 0.000 0.860 300 V CB 1.334 32.975 31.823 -0.304 0.000 0.991 300 V HN -0.044 nan 8.190 nan 0.000 0.427 301 F N 2.947 122.878 119.950 -0.032 0.000 2.691 301 F HA 0.667 5.194 4.527 -0.000 0.000 0.334 301 F C -0.740 175.102 175.800 0.070 0.000 1.107 301 F CA -0.980 57.022 58.000 0.004 0.000 0.991 301 F CB 1.685 40.667 39.000 -0.030 0.000 1.400 301 F HN 0.440 nan 8.300 nan 0.000 0.503 302 Y N 0.897 121.294 120.300 0.163 0.000 2.446 302 Y HA 0.787 5.337 4.550 0.000 0.000 0.345 302 Y C -1.205 174.741 175.900 0.076 0.000 0.984 302 Y CA -1.473 56.675 58.100 0.080 0.000 1.058 302 Y CB 1.533 40.020 38.460 0.044 0.000 1.220 302 Y HN 0.703 nan 8.280 nan 0.000 0.455 303 A N 3.807 126.175 122.820 -0.753 0.000 2.343 303 A HA 0.671 4.991 4.320 0.000 0.000 0.316 303 A C -0.744 176.222 177.584 -1.031 0.000 1.104 303 A CA -0.362 51.285 52.037 -0.651 0.000 0.768 303 A CB 0.625 19.455 19.000 -0.283 0.000 1.213 303 A HN 0.903 nan 8.150 nan 0.000 0.456 304 S N 1.589 116.912 115.700 -0.628 0.000 2.652 304 S HA 0.821 5.291 4.470 0.000 0.000 0.270 304 S C 0.243 174.742 174.600 -0.168 0.000 1.243 304 S CA 0.203 58.212 58.200 -0.319 0.000 0.999 304 S CB 1.014 64.208 63.200 -0.009 0.000 0.973 304 S HN 1.910 nan 8.310 nan 0.000 0.544 305 S N 0.200 115.853 115.700 -0.078 0.000 2.625 305 S HA 0.676 5.146 4.470 0.000 0.000 0.271 305 S C -0.760 173.807 174.600 -0.054 0.000 1.161 305 S CA -0.950 57.211 58.200 -0.065 0.000 0.820 305 S CB 0.999 64.150 63.200 -0.082 0.000 1.137 305 S HN 0.689 nan 8.310 nan 0.000 0.470 306 S N 0.699 116.348 115.700 -0.084 0.000 2.610 306 S HA 0.446 4.916 4.470 0.000 0.000 0.273 306 S C -0.372 174.086 174.600 -0.236 0.000 1.274 306 S CA -0.451 57.640 58.200 -0.181 0.000 1.023 306 S CB 0.174 63.182 63.200 -0.320 0.000 0.962 306 S HN 0.833 nan 8.310 nan 0.000 0.523 307 H N 2.088 120.974 119.070 -0.308 0.000 2.683 307 H HA 0.225 4.781 4.556 0.000 0.000 0.339 307 H C -0.496 174.535 175.328 -0.495 0.000 1.081 307 H CA 0.272 56.151 56.048 -0.282 0.000 1.432 307 H CB 0.255 29.911 29.762 -0.176 0.000 1.462 307 H HN 0.519 nan 8.280 nan 0.000 0.557 308 H N 6.390 125.081 119.070 -0.632 0.000 2.505 308 H HA 0.159 4.716 4.556 0.000 0.000 0.338 308 H C -1.948 172.928 175.328 -0.753 0.000 1.057 308 H CA -2.025 53.683 56.048 -0.566 0.000 1.202 308 H CB 2.128 31.699 29.762 -0.318 0.000 1.466 308 H HN 0.705 nan 8.280 nan 0.000 0.499 309 P HA 0.087 nan 4.420 nan 0.000 0.261 309 P C 0.895 178.143 177.300 -0.087 0.000 1.268 309 P CA 0.730 63.674 63.100 -0.260 0.000 0.833 309 P CB 1.117 32.778 31.700 -0.065 0.000 1.231 310 G N 1.734 110.493 108.800 -0.069 0.000 2.528 310 G HA2 -0.183 3.777 3.960 0.000 0.000 0.262 310 G HA3 -0.183 3.777 3.960 0.000 0.000 0.262 310 G C -0.814 174.077 174.900 -0.016 0.000 1.200 310 G CA 0.452 45.539 45.100 -0.021 0.000 0.951 310 G HN 0.595 nan 8.290 nan 0.000 0.566 311 D N -2.082 118.316 120.400 -0.003 0.000 2.812 311 D HA 0.427 5.067 4.640 0.000 0.000 0.318 311 D C 0.955 177.262 176.300 0.011 0.000 1.234 311 D CA -0.137 53.860 54.000 -0.005 0.000 0.989 311 D CB -0.329 40.457 40.800 -0.024 0.000 1.442 311 D HN 0.227 nan 8.370 nan 0.000 0.537 312 N N -0.394 118.312 118.700 0.010 0.000 2.149 312 N HA -0.131 4.609 4.740 0.000 0.000 0.188 312 N C 1.654 177.188 175.510 0.041 0.000 1.019 312 N CA 1.930 54.993 53.050 0.023 0.000 0.857 312 N CB -0.406 38.092 38.487 0.018 0.000 0.997 312 N HN 0.569 nan 8.380 nan 0.000 0.426 313 S N -1.228 114.500 115.700 0.045 0.000 2.436 313 S HA -0.000 4.470 4.470 0.000 0.000 0.228 313 S C 0.402 175.090 174.600 0.147 0.000 1.014 313 S CA 0.376 58.634 58.200 0.096 0.000 0.950 313 S CB 0.495 63.751 63.200 0.093 0.000 0.784 313 S HN 0.182 nan 8.310 nan 0.000 0.504 314 D N -0.932 119.537 120.400 0.115 0.000 2.812 314 D HA 0.437 5.077 4.640 0.000 0.000 0.210 314 D C 0.082 176.444 176.300 0.102 0.000 1.260 314 D CA 0.040 54.136 54.000 0.160 0.000 0.817 314 D CB 1.692 42.655 40.800 0.272 0.000 1.694 314 D HN 0.062 nan 8.370 nan 0.000 0.530 315 A N 2.831 125.692 122.820 0.067 0.000 2.168 315 A HA -0.022 4.298 4.320 0.000 0.000 0.215 315 A C 0.647 178.209 177.584 -0.038 0.000 1.152 315 A CA 0.808 52.842 52.037 -0.004 0.000 0.716 315 A CB -0.539 18.433 19.000 -0.046 0.000 0.794 315 A HN 0.613 nan 8.150 nan 0.000 0.465 316 H N 0.332 119.407 119.070 0.008 0.000 2.897 316 H HA 0.259 4.815 4.556 0.000 0.000 0.347 316 H C -2.310 173.014 175.328 -0.007 0.000 1.068 316 H CA -0.877 55.173 56.048 0.004 0.000 1.426 316 H CB -0.010 29.747 29.762 -0.008 0.000 1.410 316 H HN 0.128 nan 8.280 nan 0.000 0.597 317 P HA -0.066 nan 4.420 nan 0.000 0.265 317 P C -0.125 177.236 177.300 0.103 0.000 1.187 317 P CA 0.085 63.191 63.100 0.010 0.000 0.766 317 P CB 0.459 32.047 31.700 -0.186 0.000 0.820 318 T N -0.221 114.349 114.554 0.027 0.000 2.754 318 T HA 0.140 4.490 4.350 0.000 0.000 0.286 318 T C 1.310 176.045 174.700 0.058 0.000 0.997 318 T CA -0.499 61.603 62.100 0.005 0.000 0.982 318 T CB 0.624 69.465 68.868 -0.046 0.000 1.027 318 T HN 0.329 nan 8.240 nan 0.000 0.529 319 K N 0.193 120.574 120.400 -0.032 0.000 2.044 319 K HA -0.207 4.113 4.320 0.000 0.000 0.210 319 K C 1.538 178.133 176.600 -0.008 0.000 1.049 319 K CA 2.083 58.345 56.287 -0.041 0.000 0.927 319 K CB -0.380 32.062 32.500 -0.097 0.000 0.713 319 K HN 0.603 nan 8.250 nan 0.000 0.443 320 D N 0.463 120.842 120.400 -0.035 0.000 2.178 320 D HA -0.129 4.511 4.640 0.000 0.000 0.202 320 D C 2.022 178.276 176.300 -0.075 0.000 0.974 320 D CA 1.035 55.011 54.000 -0.040 0.000 0.841 320 D CB -0.050 40.726 40.800 -0.040 0.000 0.953 320 D HN 0.396 nan 8.370 nan 0.000 0.478 321 Q N -0.400 119.331 119.800 -0.115 0.000 2.084 321 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 321 Q C 2.093 177.847 176.000 -0.411 0.000 0.978 321 Q CA 0.864 56.466 55.803 -0.335 0.000 0.844 321 Q CB -0.073 28.475 28.738 -0.317 0.000 0.898 321 Q HN 0.512 nan 8.270 nan 0.000 0.426 322 H N -0.236 118.707 119.070 -0.213 0.000 2.352 322 H HA -0.115 4.442 4.556 0.000 0.000 0.299 322 H C 2.060 177.349 175.328 -0.065 0.000 1.097 322 H CA 1.379 57.368 56.048 -0.099 0.000 1.311 322 H CB 0.070 29.826 29.762 -0.009 0.000 1.377 322 H HN 0.337 nan 8.280 nan 0.000 0.504 323 A N 1.112 123.958 122.820 0.042 0.000 1.902 323 A HA -0.110 4.210 4.320 0.000 0.000 0.217 323 A C 2.699 180.270 177.584 -0.022 0.000 1.181 323 A CA 1.598 53.645 52.037 0.017 0.000 0.623 323 A CB -0.750 18.251 19.000 0.001 0.000 0.818 323 A HN 0.450 nan 8.150 nan 0.000 0.443 324 A N -0.586 122.178 122.820 -0.093 0.000 1.902 324 A HA -0.119 4.201 4.320 0.000 0.000 0.217 324 A C 2.246 179.783 177.584 -0.079 0.000 1.181 324 A CA 1.810 53.799 52.037 -0.081 0.000 0.623 324 A CB -0.536 18.414 19.000 -0.084 0.000 0.818 324 A HN 0.537 nan 8.150 nan 0.000 0.443 325 M N -0.590 118.891 119.600 -0.198 0.000 2.159 325 M HA -0.136 4.344 4.480 0.000 0.000 0.263 325 M C 2.500 178.799 176.300 -0.003 0.000 1.063 325 M CA 1.413 56.625 55.300 -0.146 0.000 1.110 325 M CB -0.366 32.029 32.600 -0.342 0.000 1.374 325 M HN 0.481 nan 8.290 nan 0.000 0.411 326 A N 0.427 123.288 122.820 0.068 0.000 1.898 326 A HA -0.125 4.196 4.320 0.000 0.000 0.216 326 A C 2.134 179.757 177.584 0.066 0.000 1.181 326 A CA 1.349 53.456 52.037 0.117 0.000 0.620 326 A CB -0.558 18.515 19.000 0.122 0.000 0.819 326 A HN 0.419 nan 8.150 nan 0.000 0.442 327 R N -0.097 120.426 120.500 0.038 0.000 2.120 327 R HA -0.145 4.195 4.340 0.000 0.000 0.234 327 R C 1.897 178.212 176.300 0.025 0.000 1.123 327 R CA 1.629 57.746 56.100 0.029 0.000 0.975 327 R CB -0.257 30.055 30.300 0.020 0.000 0.866 327 R HN 0.747 nan 8.270 nan 0.000 0.446 328 E N 0.365 120.578 120.200 0.023 0.000 2.122 328 E HA -0.133 4.217 4.350 0.000 0.000 0.190 328 E C 1.786 178.387 176.600 0.001 0.000 0.977 328 E CA 0.562 56.969 56.400 0.012 0.000 0.820 328 E CB -0.049 29.661 29.700 0.016 0.000 0.770 328 E HN 0.103 nan 8.360 nan 0.000 0.462 329 L N 1.014 122.245 121.223 0.014 0.000 2.127 329 L HA -0.003 4.337 4.340 0.000 0.000 0.203 329 L C 2.091 178.977 176.870 0.026 0.000 1.080 329 L CA 1.792 56.640 54.840 0.014 0.000 0.768 329 L CB -0.625 41.470 42.059 0.060 0.000 0.924 329 L HN -0.024 nan 8.230 nan 0.000 0.444 330 T N 1.153 115.736 114.554 0.050 0.000 2.665 330 T HA -0.105 4.245 4.350 0.000 0.000 0.268 330 T C -0.536 174.188 174.700 0.040 0.000 1.035 330 T CA 2.151 64.288 62.100 0.061 0.000 1.151 330 T CB -1.181 67.727 68.868 0.067 0.000 0.862 330 T HN 0.325 nan 8.240 nan 0.000 0.438 331 P HA -0.056 nan 4.420 nan 0.000 0.216 331 P C 1.581 178.872 177.300 -0.013 0.000 1.150 331 P CA 1.173 64.279 63.100 0.009 0.000 0.837 331 P CB -0.107 31.595 31.700 0.004 0.000 0.786 332 Q N -0.710 119.074 119.800 -0.028 0.000 2.079 332 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 332 Q C 2.241 178.191 176.000 -0.083 0.000 0.974 332 Q CA 1.080 56.847 55.803 -0.059 0.000 0.840 332 Q CB -0.681 28.013 28.738 -0.072 0.000 0.898 332 Q HN 0.276 nan 8.270 nan 0.000 0.430 333 L N 0.394 121.582 121.223 -0.059 0.000 2.083 333 L HA -0.201 4.140 4.340 0.000 0.000 0.209 333 L C 2.494 179.300 176.870 -0.107 0.000 1.083 333 L CA 1.201 55.988 54.840 -0.089 0.000 0.752 333 L CB -0.490 41.560 42.059 -0.014 0.000 0.899 333 L HN 0.212 nan 8.230 nan 0.000 0.433 334 R N -0.322 120.170 120.500 -0.014 0.000 2.091 334 R HA -0.174 4.166 4.340 0.000 0.000 0.238 334 R C 2.341 178.602 176.300 -0.065 0.000 1.136 334 R CA 1.163 57.277 56.100 0.024 0.000 0.959 334 R CB -0.288 30.050 30.300 0.062 0.000 0.856 334 R HN 0.460 nan 8.270 nan 0.000 0.437 335 Q N 0.445 120.188 119.800 -0.095 0.000 2.123 335 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 335 Q C 2.247 178.109 176.000 -0.230 0.000 0.966 335 Q CA 1.160 56.887 55.803 -0.127 0.000 0.845 335 Q CB -0.084 28.590 28.738 -0.107 0.000 0.907 335 Q HN 0.410 nan 8.270 nan 0.000 0.439 336 I N 0.111 120.499 120.570 -0.303 0.000 2.315 336 I HA -0.214 3.956 4.170 0.000 0.000 0.248 336 I C 1.844 177.655 176.117 -0.510 0.000 1.117 336 I CA 0.864 61.865 61.300 -0.498 0.000 1.404 336 I CB -0.022 37.692 38.000 -0.477 0.000 1.071 336 I HN 0.145 nan 8.210 nan 0.000 0.419 337 M N -0.891 118.405 119.600 -0.506 0.000 2.441 337 M HA 0.060 4.540 4.480 0.000 0.000 0.244 337 M C 0.344 176.342 176.300 -0.503 0.000 1.122 337 M CA 0.410 55.256 55.300 -0.757 0.000 1.041 337 M CB -0.975 30.692 32.600 -1.556 0.000 1.438 337 M HN 0.081 nan 8.290 nan 0.000 0.484 338 D N 0.020 120.273 120.400 -0.244 0.000 2.723 338 D HA -0.203 4.437 4.640 0.000 0.000 0.236 338 D C -1.129 175.270 176.300 0.165 0.000 1.138 338 D CA 0.476 54.446 54.000 -0.049 0.000 0.676 338 D CB -0.747 40.029 40.800 -0.040 0.000 1.069 338 D HN 0.345 nan 8.370 nan 0.000 0.430 339 W N 1.186 122.461 121.300 -0.041 0.000 1.844 339 W HA 0.389 5.049 4.660 0.000 0.000 0.310 339 W C 1.093 177.596 176.519 -0.026 0.000 0.760 339 W CA -0.734 56.593 57.345 -0.029 0.000 2.103 339 W CB -0.812 28.633 29.460 -0.025 0.000 2.217 339 W HN 0.190 nan 8.180 nan 0.000 0.408 340 L N 0.548 121.869 121.223 0.163 0.000 2.551 340 L HA -0.082 4.258 4.340 0.000 0.000 0.228 340 L C 1.517 178.426 176.870 0.064 0.000 1.153 340 L CA 0.358 55.249 54.840 0.086 0.000 0.851 340 L CB -0.717 41.372 42.059 0.049 0.000 0.959 340 L HN 0.161 nan 8.230 nan 0.000 0.451 341 E N 0.000 120.239 120.200 0.064 0.000 2.725 341 E HA 0.000 4.350 4.350 0.000 0.000 0.291 341 E CA 0.000 56.414 56.400 0.023 0.000 0.976 341 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440