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 1gqg_1_D DATA FIRST_RESID 4 DATA SEQUENCE SLIVEDAPDH VRPYVIRHYS HARAVTVDTQ LYRFYVTGPS SGYAFTLMGT DATA SEQUENCE NAPHSDALGV LPHIHQKHYE NFYCNKGSFQ LWAQSGNETQ QTRVLSSGDY DATA SEQUENCE GSVPRNVTHT FQIQDPDTEM TGVIVPGGFE DLFYYLGTNA TDTTHTPYIP DATA SEQUENCE SSXXXXXXXX XXXXXXSTLQ SFDVYAELSF TPRTDTVNGT APANTVWHTG DATA SEQUENCE ANALASTAGD PYFIANGWGP KYLNSQYGYQ IVAPFVTATQ AQDTNYTLST DATA SEQUENCE ISMSTTPSTV TVPTWSFPGA CAFQVQEGRV VVQIGDYAAT ELGSGDVAFI DATA SEQUENCE PGGVEFKYYS EAYFSKVLFV SSGSDGLDQN LVNGGEEWSS VSFPADW 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.727 174.600 0.212 0.000 1.055 4 S CA 0.000 58.320 58.200 0.201 0.000 1.107 4 S CB 0.000 63.271 63.200 0.118 0.000 0.593 5 L N 2.936 124.274 121.223 0.191 0.000 2.083 5 L HA 0.253 4.592 4.340 -0.001 0.000 0.209 5 L C 0.591 177.458 176.870 -0.005 0.000 1.083 5 L CA 1.611 56.417 54.840 -0.056 0.000 0.752 5 L CB -0.194 41.836 42.059 -0.048 0.000 0.899 5 L HN 0.755 nan 8.230 nan 0.000 0.433 6 I N 0.719 121.317 120.570 0.047 0.000 2.416 6 I HA 0.200 4.370 4.170 -0.001 0.000 0.288 6 I C -0.225 175.928 176.117 0.062 0.000 1.051 6 I CA -0.478 60.855 61.300 0.055 0.000 1.375 6 I CB 0.812 38.841 38.000 0.048 0.000 1.407 6 I HN -0.096 nan 8.210 nan 0.000 0.516 7 V N 3.232 123.189 119.914 0.071 0.000 2.960 7 V HA 0.516 4.636 4.120 -0.001 0.000 0.315 7 V C 0.292 176.427 176.094 0.068 0.000 1.087 7 V CA -0.624 61.697 62.300 0.036 0.000 0.982 7 V CB 2.278 34.063 31.823 -0.063 0.000 1.039 7 V HN 0.640 nan 8.190 nan 0.000 0.437 8 E N 0.475 120.717 120.200 0.069 0.000 2.364 8 E HA 0.250 4.600 4.350 -0.001 0.000 0.196 8 E C -0.307 176.379 176.600 0.143 0.000 0.990 8 E CA 0.482 56.959 56.400 0.129 0.000 0.886 8 E CB 0.439 30.223 29.700 0.140 0.000 0.866 8 E HN 0.870 nan 8.360 nan 0.000 0.493 9 D N -0.027 120.412 120.400 0.066 0.000 2.732 9 D HA 0.410 5.050 4.640 -0.001 0.000 0.229 9 D C -0.655 175.582 176.300 -0.105 0.000 1.152 9 D CA -0.534 53.491 54.000 0.040 0.000 0.854 9 D CB 2.330 43.167 40.800 0.062 0.000 1.590 9 D HN -0.087 nan 8.370 nan 0.000 0.468 10 A N 2.167 124.901 122.820 -0.143 0.000 2.511 10 A HA 0.396 4.715 4.320 -0.001 0.000 0.242 10 A C -2.179 175.147 177.584 -0.430 0.000 1.069 10 A CA -0.528 51.252 52.037 -0.427 0.000 0.763 10 A CB -0.356 18.489 19.000 -0.257 0.000 1.001 10 A HN 0.256 nan 8.150 nan 0.000 0.498 11 P HA 0.110 nan 4.420 nan 0.000 0.271 11 P C -0.159 176.950 177.300 -0.318 0.000 1.233 11 P CA 0.037 62.867 63.100 -0.449 0.000 0.789 11 P CB 0.463 31.782 31.700 -0.636 0.000 0.951 12 D N -1.032 119.283 120.400 -0.141 0.000 2.328 12 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 12 D C 0.419 176.751 176.300 0.053 0.000 1.072 12 D CA 0.452 54.434 54.000 -0.030 0.000 0.850 12 D CB -0.471 40.355 40.800 0.043 0.000 0.922 12 D HN 0.512 nan 8.370 nan 0.000 0.516 13 H N -2.758 116.256 119.070 -0.092 0.000 2.990 13 H HA 0.443 4.998 4.556 -0.001 0.000 0.336 13 H C -1.320 173.982 175.328 -0.044 0.000 1.306 13 H CA -1.118 54.902 56.048 -0.048 0.000 1.118 13 H CB 0.524 30.284 29.762 -0.003 0.000 1.856 13 H HN -0.224 nan 8.280 nan 0.000 0.538 14 V N 2.423 122.356 119.914 0.031 0.000 2.508 14 V HA 0.341 4.460 4.120 -0.001 0.000 0.281 14 V C 0.338 176.510 176.094 0.130 0.000 1.041 14 V CA 0.207 62.545 62.300 0.063 0.000 1.016 14 V CB 0.040 31.955 31.823 0.154 0.000 0.984 14 V HN 0.868 nan 8.190 nan 0.000 0.478 15 R N 4.217 124.818 120.500 0.169 0.000 2.709 15 R HA 0.533 4.872 4.340 -0.001 0.000 0.270 15 R C -3.372 173.105 176.300 0.295 0.000 1.038 15 R CA -1.909 54.316 56.100 0.208 0.000 0.872 15 R CB 1.036 31.401 30.300 0.110 0.000 1.259 15 R HN 0.290 nan 8.270 nan 0.000 0.473 16 P HA 0.106 nan 4.420 nan 0.000 0.267 16 P C -1.570 175.671 177.300 -0.099 0.000 1.205 16 P CA 0.116 63.193 63.100 -0.039 0.000 0.765 16 P CB 0.084 31.682 31.700 -0.170 0.000 0.828 17 Y N 0.228 120.435 120.300 -0.155 0.000 2.656 17 Y HA 0.727 5.277 4.550 -0.001 0.000 0.334 17 Y C -1.924 173.888 175.900 -0.146 0.000 1.179 17 Y CA -1.457 56.528 58.100 -0.191 0.000 1.050 17 Y CB 0.656 39.036 38.460 -0.132 0.000 1.308 17 Y HN 0.076 nan 8.280 nan 0.000 0.456 18 V N 3.656 123.578 119.914 0.014 0.000 2.656 18 V HA 0.554 4.673 4.120 -0.001 0.000 0.307 18 V C -0.947 175.213 176.094 0.109 0.000 1.051 18 V CA -0.803 61.456 62.300 -0.069 0.000 0.893 18 V CB 1.909 33.674 31.823 -0.097 0.000 0.999 18 V HN 0.815 nan 8.190 nan 0.000 0.426 19 I N 4.774 125.390 120.570 0.075 0.000 2.447 19 I HA 0.560 4.729 4.170 -0.001 0.000 0.287 19 I C -0.036 176.090 176.117 0.015 0.000 1.023 19 I CA -0.620 60.763 61.300 0.138 0.000 1.083 19 I CB 1.145 39.331 38.000 0.311 0.000 1.245 19 I HN 0.531 nan 8.210 nan 0.000 0.434 20 R N 5.351 125.879 120.500 0.047 0.000 2.594 20 R HA 0.148 4.487 4.340 -0.001 0.000 0.272 20 R C -0.031 176.295 176.300 0.044 0.000 1.074 20 R CA -0.305 55.804 56.100 0.017 0.000 1.105 20 R CB 0.247 30.571 30.300 0.041 0.000 1.008 20 R HN 0.702 nan 8.270 nan 0.000 0.472 21 H N 1.947 120.908 119.070 -0.183 0.000 3.094 21 H HA -0.162 4.394 4.556 -0.001 0.000 0.320 21 H C 0.008 175.306 175.328 -0.049 0.000 1.000 21 H CA 0.576 56.440 56.048 -0.307 0.000 1.413 21 H CB 0.213 29.721 29.762 -0.424 0.000 1.405 21 H HN 0.510 nan 8.280 nan 0.000 0.586 22 Y N 0.334 120.740 120.300 0.176 0.000 4.668 22 Y HA -0.314 4.235 4.550 -0.001 0.000 0.234 22 Y C 0.979 177.030 175.900 0.251 0.000 1.056 22 Y CA 0.563 58.723 58.100 0.100 0.000 2.025 22 Y CB -2.307 36.113 38.460 -0.066 0.000 1.613 22 Y HN 0.404 nan 8.280 nan 0.000 0.653 23 S N 0.002 115.949 115.700 0.412 0.000 2.580 23 S HA -0.042 4.427 4.470 -0.001 0.000 0.266 23 S C 1.580 176.393 174.600 0.355 0.000 1.354 23 S CA 0.058 58.500 58.200 0.403 0.000 1.008 23 S CB 0.470 63.857 63.200 0.312 0.000 0.898 23 S HN 0.617 nan 8.310 nan 0.000 0.555 24 H N 1.782 120.995 119.070 0.238 0.000 2.289 24 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 24 H C 1.330 176.688 175.328 0.050 0.000 1.091 24 H CA 1.608 57.706 56.048 0.083 0.000 1.274 24 H CB -0.494 29.292 29.762 0.040 0.000 1.364 24 H HN 0.870 nan 8.280 nan 0.000 0.490 25 A N 0.721 123.548 122.820 0.012 0.000 2.640 25 A HA -0.269 4.050 4.320 -0.001 0.000 0.300 25 A C 0.795 178.334 177.584 -0.076 0.000 1.499 25 A CA 1.390 53.394 52.037 -0.055 0.000 0.759 25 A CB -2.167 16.703 19.000 -0.217 0.000 1.048 25 A HN 0.825 nan 8.150 nan 0.000 0.450 26 R N -3.754 116.675 120.500 -0.119 0.000 3.416 26 R HA -0.215 4.124 4.340 -0.001 0.000 0.263 26 R C 0.572 176.865 176.300 -0.012 0.000 1.053 26 R CA 0.730 56.815 56.100 -0.025 0.000 0.705 26 R CB -2.402 27.991 30.300 0.156 0.000 1.124 26 R HN 2.135 nan 8.270 nan 0.000 0.444 27 A N 0.664 123.185 122.820 -0.498 0.000 2.540 27 A HA 0.343 4.662 4.320 -0.001 0.000 0.239 27 A C 0.848 178.449 177.584 0.027 0.000 1.061 27 A CA 0.419 52.314 52.037 -0.238 0.000 0.758 27 A CB 0.334 19.134 19.000 -0.333 0.000 0.991 27 A HN 0.448 nan 8.150 nan 0.000 0.502 28 V N 0.158 120.164 119.914 0.154 0.000 3.102 28 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 28 V C -0.064 176.142 176.094 0.187 0.000 1.135 28 V CA -0.153 62.258 62.300 0.186 0.000 1.022 28 V CB 1.654 33.635 31.823 0.263 0.000 1.056 28 V HN 1.251 nan 8.190 nan 0.000 0.436 29 T N -0.536 114.113 114.554 0.158 0.000 2.888 29 T HA 0.819 5.168 4.350 -0.001 0.000 0.284 29 T C -0.704 174.102 174.700 0.176 0.000 1.017 29 T CA -0.738 61.469 62.100 0.179 0.000 1.022 29 T CB 1.606 70.543 68.868 0.115 0.000 1.013 29 T HN 1.046 nan 8.240 nan 0.000 0.465 30 V N 3.367 123.426 119.914 0.242 0.000 2.380 30 V HA 0.375 4.494 4.120 -0.001 0.000 0.286 30 V C -0.027 176.161 176.094 0.156 0.000 1.015 30 V CA -0.518 61.891 62.300 0.181 0.000 0.834 30 V CB 0.436 32.394 31.823 0.225 0.000 1.009 30 V HN 1.139 nan 8.190 nan 0.000 0.428 31 D N 3.118 123.570 120.400 0.086 0.000 3.685 31 D HA -0.276 4.364 4.640 -0.001 0.000 0.152 31 D C 1.667 178.003 176.300 0.058 0.000 0.966 31 D CA 2.341 56.376 54.000 0.058 0.000 1.085 31 D CB -0.751 40.078 40.800 0.048 0.000 0.521 31 D HN 0.800 nan 8.370 nan 0.000 0.543 32 T N -1.540 113.034 114.554 0.035 0.000 3.113 32 T HA 0.093 4.442 4.350 -0.001 0.000 0.256 32 T C 0.871 175.547 174.700 -0.040 0.000 1.131 32 T CA 0.525 62.624 62.100 -0.001 0.000 1.074 32 T CB 0.014 68.855 68.868 -0.046 0.000 0.944 32 T HN 0.319 nan 8.240 nan 0.000 0.516 33 Q N 0.879 120.689 119.800 0.017 0.000 2.259 33 Q HA 0.632 4.971 4.340 -0.001 0.000 0.249 33 Q C -1.042 174.968 176.000 0.016 0.000 0.914 33 Q CA -0.490 55.288 55.803 -0.042 0.000 0.904 33 Q CB 1.946 30.698 28.738 0.023 0.000 1.213 33 Q HN 0.358 nan 8.270 nan 0.000 0.428 34 L N 2.971 124.135 121.223 -0.098 0.000 2.325 34 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 34 L C -1.655 175.077 176.870 -0.232 0.000 1.004 34 L CA -0.735 54.090 54.840 -0.026 0.000 0.823 34 L CB 0.723 42.802 42.059 0.033 0.000 1.236 34 L HN 0.611 nan 8.230 nan 0.000 0.415 35 Y N 4.137 124.296 120.300 -0.235 0.000 2.360 35 Y HA 0.599 5.148 4.550 -0.001 0.000 0.337 35 Y C -0.095 175.342 175.900 -0.773 0.000 1.039 35 Y CA -0.621 57.162 58.100 -0.528 0.000 1.109 35 Y CB 1.648 39.753 38.460 -0.590 0.000 1.201 35 Y HN 0.432 nan 8.280 nan 0.000 0.458 36 R N 2.600 122.583 120.500 -0.861 0.000 2.621 36 R HA 0.511 4.850 4.340 -0.001 0.000 0.292 36 R C -1.874 173.699 176.300 -1.211 0.000 0.969 36 R CA -0.872 54.653 56.100 -0.958 0.000 0.887 36 R CB 1.571 31.403 30.300 -0.779 0.000 1.180 36 R HN 0.489 nan 8.270 nan 0.000 0.450 37 F N 2.960 122.697 119.950 -0.354 0.000 2.307 37 F HA 0.297 4.823 4.527 -0.001 0.000 0.369 37 F C 0.366 176.061 175.800 -0.174 0.000 1.076 37 F CA -0.662 57.214 58.000 -0.207 0.000 1.149 37 F CB 0.382 39.358 39.000 -0.040 0.000 1.410 37 F HN 0.564 nan 8.300 nan 0.000 0.481 38 Y N 0.645 121.009 120.300 0.106 0.000 2.263 38 Y HA 0.070 4.619 4.550 -0.001 0.000 0.292 38 Y C 0.935 176.926 175.900 0.153 0.000 1.130 38 Y CA 0.290 58.456 58.100 0.110 0.000 1.179 38 Y CB -0.105 38.391 38.460 0.060 0.000 0.998 38 Y HN 0.096 nan 8.280 nan 0.000 0.532 39 V N 0.790 120.860 119.914 0.260 0.000 2.531 39 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 39 V C -0.019 176.103 176.094 0.047 0.000 1.034 39 V CA -0.723 61.653 62.300 0.126 0.000 0.865 39 V CB 1.600 33.523 31.823 0.166 0.000 0.995 39 V HN 0.229 nan 8.190 nan 0.000 0.424 40 T N 1.016 115.510 114.554 -0.101 0.000 2.883 40 T HA 0.608 4.958 4.350 -0.001 0.000 0.284 40 T C 1.315 175.837 174.700 -0.296 0.000 1.041 40 T CA 0.093 62.120 62.100 -0.122 0.000 1.007 40 T CB 1.649 70.459 68.868 -0.096 0.000 1.220 40 T HN 0.693 nan 8.240 nan 0.000 0.552 41 G N 0.852 109.466 108.800 -0.311 0.000 2.511 41 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.216 41 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.216 41 G C -0.938 173.248 174.900 -1.190 0.000 1.218 41 G CA 0.922 45.600 45.100 -0.703 0.000 0.788 41 G HN 0.633 nan 8.290 nan 0.000 0.560 42 P HA -0.120 nan 4.420 nan 0.000 0.216 42 P C 2.382 179.438 177.300 -0.406 0.000 1.153 42 P CA 2.313 65.134 63.100 -0.464 0.000 0.858 42 P CB -0.197 31.402 31.700 -0.169 0.000 0.789 43 S N -1.177 114.266 115.700 -0.429 0.000 2.453 43 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 43 S C 1.748 175.944 174.600 -0.674 0.000 1.005 43 S CA 1.241 59.143 58.200 -0.496 0.000 0.949 43 S CB -1.160 61.737 63.200 -0.504 0.000 0.774 43 S HN 0.221 nan 8.310 nan 0.000 0.510 44 S N -0.444 114.871 115.700 -0.642 0.000 2.578 44 S HA 0.507 4.976 4.470 -0.001 0.000 0.231 44 S C 1.296 175.728 174.600 -0.279 0.000 0.994 44 S CA 0.313 58.181 58.200 -0.553 0.000 0.956 44 S CB -0.279 62.444 63.200 -0.795 0.000 0.870 44 S HN 1.458 nan 8.310 nan 0.000 0.494 45 G N 1.025 109.654 108.800 -0.286 0.000 2.249 45 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.273 45 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.273 45 G C 0.267 175.184 174.900 0.029 0.000 1.036 45 G CA 0.141 45.200 45.100 -0.068 0.000 0.824 45 G HN 0.867 nan 8.290 nan 0.000 0.504 46 Y N -4.395 115.852 120.300 -0.088 0.000 4.668 46 Y HA -0.296 4.253 4.550 -0.001 0.000 0.234 46 Y C 2.248 178.108 175.900 -0.068 0.000 1.056 46 Y CA 1.344 59.408 58.100 -0.060 0.000 2.025 46 Y CB -1.857 36.596 38.460 -0.013 0.000 1.613 46 Y HN 1.056 nan 8.280 nan 0.000 0.653 47 A N -0.019 122.724 122.820 -0.128 0.000 1.873 47 A HA 0.313 4.632 4.320 -0.001 0.000 0.215 47 A C 0.510 178.087 177.584 -0.011 0.000 1.186 47 A CA 2.071 54.046 52.037 -0.104 0.000 0.616 47 A CB -0.185 18.666 19.000 -0.248 0.000 0.823 47 A HN 0.780 nan 8.150 nan 0.000 0.442 48 F N -5.085 114.860 119.950 -0.010 0.000 2.807 48 F HA 0.600 5.126 4.527 -0.001 0.000 0.316 48 F C -0.937 174.843 175.800 -0.033 0.000 1.162 48 F CA -1.011 56.960 58.000 -0.048 0.000 0.910 48 F CB 0.641 39.571 39.000 -0.116 0.000 1.314 48 F HN -0.268 nan 8.300 nan 0.000 0.454 49 T N 2.458 117.168 114.554 0.259 0.000 2.829 49 T HA 0.674 5.024 4.350 -0.001 0.000 0.280 49 T C -1.489 173.341 174.700 0.217 0.000 0.999 49 T CA -0.503 61.713 62.100 0.192 0.000 0.983 49 T CB 1.650 70.619 68.868 0.168 0.000 0.968 49 T HN 0.826 nan 8.240 nan 0.000 0.446 50 L N 5.509 126.861 121.223 0.216 0.000 2.372 50 L HA 0.700 5.039 4.340 -0.001 0.000 0.273 50 L C -0.734 176.239 176.870 0.170 0.000 0.989 50 L CA -0.701 54.239 54.840 0.166 0.000 0.841 50 L CB 0.768 42.929 42.059 0.169 0.000 1.225 50 L HN 0.736 nan 8.230 nan 0.000 0.414 51 M N 3.194 122.842 119.600 0.080 0.000 2.644 51 M HA 0.862 5.342 4.480 -0.001 0.000 0.304 51 M C -0.533 175.719 176.300 -0.081 0.000 1.215 51 M CA -0.666 54.595 55.300 -0.066 0.000 0.871 51 M CB 2.062 34.592 32.600 -0.118 0.000 1.740 51 M HN 0.482 nan 8.290 nan 0.000 0.464 52 G N 0.604 109.276 108.800 -0.215 0.000 2.513 52 G HA2 0.651 4.610 3.960 -0.001 0.000 0.317 52 G HA3 0.651 4.610 3.960 -0.001 0.000 0.317 52 G C -1.396 173.319 174.900 -0.309 0.000 1.277 52 G CA -0.500 44.546 45.100 -0.090 0.000 0.955 52 G HN 0.708 nan 8.290 nan 0.000 0.484 53 T N 2.069 116.422 114.554 -0.334 0.000 2.791 53 T HA 0.397 4.746 4.350 -0.001 0.000 0.288 53 T C -0.269 174.263 174.700 -0.279 0.000 0.999 53 T CA -0.466 61.302 62.100 -0.554 0.000 0.952 53 T CB 0.922 69.313 68.868 -0.795 0.000 0.938 53 T HN 0.478 nan 8.240 nan 0.000 0.444 54 N N 1.624 120.215 118.700 -0.181 0.000 2.399 54 N HA 0.793 5.532 4.740 -0.001 0.000 0.295 54 N C -0.893 174.545 175.510 -0.119 0.000 1.048 54 N CA -0.508 52.553 53.050 0.017 0.000 0.886 54 N CB 1.704 40.325 38.487 0.224 0.000 1.185 54 N HN 0.831 nan 8.380 nan 0.000 0.487 55 A N 1.831 124.509 122.820 -0.238 0.000 2.605 55 A HA 0.649 4.969 4.320 -0.001 0.000 0.294 55 A C -2.978 174.217 177.584 -0.649 0.000 1.062 55 A CA -1.073 50.611 52.037 -0.587 0.000 0.682 55 A CB 1.430 20.274 19.000 -0.260 0.000 1.278 55 A HN 0.449 nan 8.150 nan 0.000 0.410 56 P HA 0.278 nan 4.420 nan 0.000 0.279 56 P C -0.475 176.803 177.300 -0.038 0.000 1.276 56 P CA -0.178 62.755 63.100 -0.278 0.000 0.801 56 P CB 0.429 32.011 31.700 -0.197 0.000 1.127 57 H N -0.127 118.949 119.070 0.010 0.000 2.972 57 H HA 0.228 4.783 4.556 -0.001 0.000 0.343 57 H C -0.417 174.931 175.328 0.033 0.000 1.054 57 H CA 0.972 57.046 56.048 0.044 0.000 1.412 57 H CB 0.131 29.927 29.762 0.057 0.000 1.385 57 H HN 0.258 nan 8.280 nan 0.000 0.600 58 S N 2.482 117.761 115.700 -0.701 0.000 2.541 58 S HA 0.192 4.661 4.470 -0.001 0.000 0.280 58 S C -0.105 174.139 174.600 -0.593 0.000 1.112 58 S CA -0.844 57.083 58.200 -0.455 0.000 0.925 58 S CB 1.199 64.287 63.200 -0.187 0.000 1.067 58 S HN 0.816 nan 8.310 nan 0.000 0.479 59 D N 2.040 122.287 120.400 -0.256 0.000 2.340 59 D HA 0.285 4.924 4.640 -0.001 0.000 0.220 59 D C 0.521 176.787 176.300 -0.056 0.000 1.039 59 D CA 0.419 54.370 54.000 -0.083 0.000 0.866 59 D CB 0.569 41.394 40.800 0.042 0.000 0.913 59 D HN 0.542 nan 8.370 nan 0.000 0.523 60 A N 0.205 122.975 122.820 -0.084 0.000 2.350 60 A HA 0.575 4.894 4.320 -0.001 0.000 0.318 60 A C -0.028 177.497 177.584 -0.098 0.000 1.132 60 A CA -0.616 51.375 52.037 -0.077 0.000 0.811 60 A CB 1.077 20.035 19.000 -0.070 0.000 1.313 60 A HN 0.055 nan 8.150 nan 0.000 0.454 61 L N 0.890 122.033 121.223 -0.132 0.000 2.529 61 L HA 0.101 4.440 4.340 -0.001 0.000 0.287 61 L C 1.738 178.453 176.870 -0.258 0.000 1.241 61 L CA 0.462 55.183 54.840 -0.199 0.000 0.857 61 L CB 0.397 42.312 42.059 -0.242 0.000 1.113 61 L HN 0.989 nan 8.230 nan 0.000 0.504 62 G N 2.033 110.528 108.800 -0.507 0.000 2.623 62 G HA2 0.157 4.116 3.960 -0.001 0.000 0.214 62 G HA3 0.157 4.116 3.960 -0.001 0.000 0.214 62 G C 0.136 174.754 174.900 -0.470 0.000 1.138 62 G CA 0.399 45.120 45.100 -0.631 0.000 0.794 62 G HN 0.370 nan 8.290 nan 0.000 0.535 63 V N -0.308 119.340 119.914 -0.443 0.000 3.147 63 V HA 0.460 4.579 4.120 -0.001 0.000 0.299 63 V C -1.088 174.955 176.094 -0.085 0.000 1.302 63 V CA -1.151 61.074 62.300 -0.125 0.000 1.015 63 V CB 2.058 33.948 31.823 0.111 0.000 1.086 63 V HN 0.081 nan 8.190 nan 0.000 0.437 64 L N 4.954 126.162 121.223 -0.025 0.000 2.439 64 L HA 0.391 4.730 4.340 -0.001 0.000 0.269 64 L C -2.148 174.747 176.870 0.042 0.000 1.179 64 L CA -1.509 53.317 54.840 -0.023 0.000 0.828 64 L CB 0.853 42.897 42.059 -0.025 0.000 1.106 64 L HN 0.497 nan 8.230 nan 0.000 0.467 65 P HA 0.016 nan 4.420 nan 0.000 0.264 65 P C -1.085 176.123 177.300 -0.154 0.000 1.183 65 P CA 0.545 63.523 63.100 -0.203 0.000 0.763 65 P CB 0.328 31.944 31.700 -0.141 0.000 0.807 66 H N 1.476 120.298 119.070 -0.413 0.000 2.948 66 H HA 0.593 5.148 4.556 -0.001 0.000 0.315 66 H C -1.421 173.660 175.328 -0.410 0.000 1.360 66 H CA -0.918 54.928 56.048 -0.336 0.000 1.125 66 H CB 0.775 30.368 29.762 -0.282 0.000 1.844 66 H HN 0.183 nan 8.280 nan 0.000 0.529 67 I N 0.987 121.482 120.570 -0.125 0.000 2.785 67 I HA 0.256 4.426 4.170 -0.001 0.000 0.302 67 I C -0.710 175.400 176.117 -0.012 0.000 1.069 67 I CA -0.850 60.406 61.300 -0.073 0.000 1.045 67 I CB 2.274 40.280 38.000 0.010 0.000 1.236 67 I HN 0.504 nan 8.210 nan 0.000 0.429 68 H N 4.843 124.136 119.070 0.372 0.000 2.547 68 H HA 0.305 4.860 4.556 -0.001 0.000 0.342 68 H C -0.468 175.014 175.328 0.256 0.000 1.048 68 H CA -0.472 55.807 56.048 0.385 0.000 1.204 68 H CB 2.136 32.075 29.762 0.295 0.000 1.493 68 H HN 0.577 nan 8.280 nan 0.000 0.511 69 Q N 1.273 121.297 119.800 0.373 0.000 2.354 69 Q HA 0.039 4.378 4.340 -0.001 0.000 0.203 69 Q C 0.489 176.577 176.000 0.147 0.000 0.933 69 Q CA 0.821 56.715 55.803 0.152 0.000 0.901 69 Q CB 0.578 29.316 28.738 -0.001 0.000 1.007 69 Q HN 0.436 nan 8.270 nan 0.000 0.495 70 K N -0.713 119.813 120.400 0.210 0.000 2.438 70 K HA 0.188 4.507 4.320 -0.001 0.000 0.206 70 K C -0.668 175.826 176.600 -0.176 0.000 1.081 70 K CA -0.014 56.286 56.287 0.022 0.000 1.053 70 K CB 0.903 33.389 32.500 -0.024 0.000 0.908 70 K HN 0.075 nan 8.250 nan 0.000 0.556 71 H N -0.949 118.198 119.070 0.127 0.000 2.690 71 H HA 0.285 4.840 4.556 -0.001 0.000 0.368 71 H C -1.721 173.656 175.328 0.083 0.000 1.150 71 H CA -0.751 55.322 56.048 0.042 0.000 1.174 71 H CB 1.376 31.024 29.762 -0.189 0.000 1.684 71 H HN -0.090 nan 8.280 nan 0.000 0.538 72 Y N 1.754 122.090 120.300 0.060 0.000 2.328 72 Y HA 0.385 4.934 4.550 -0.001 0.000 0.337 72 Y C -0.866 175.022 175.900 -0.020 0.000 0.966 72 Y CA -1.211 56.923 58.100 0.057 0.000 1.136 72 Y CB 0.803 39.348 38.460 0.141 0.000 1.170 72 Y HN 0.648 nan 8.280 nan 0.000 0.470 73 E N 3.677 124.049 120.200 0.287 0.000 2.212 73 E HA 0.465 4.814 4.350 -0.001 0.000 0.270 73 E C -1.126 175.600 176.600 0.210 0.000 0.956 73 E CA -0.823 55.636 56.400 0.097 0.000 0.825 73 E CB 1.002 30.649 29.700 -0.089 0.000 1.167 73 E HN 0.480 nan 8.360 nan 0.000 0.400 74 N N 1.699 120.430 118.700 0.051 0.000 2.410 74 N HA 0.328 5.067 4.740 -0.001 0.000 0.287 74 N C -1.339 174.175 175.510 0.006 0.000 1.044 74 N CA -0.452 52.696 53.050 0.162 0.000 0.881 74 N CB 1.122 39.798 38.487 0.316 0.000 1.405 74 N HN 0.247 nan 8.380 nan 0.000 0.490 75 F N 2.094 122.045 119.950 0.003 0.000 2.404 75 F HA 0.331 4.857 4.527 -0.001 0.000 0.354 75 F C -0.132 175.829 175.800 0.268 0.000 1.122 75 F CA -0.676 57.394 58.000 0.116 0.000 1.080 75 F CB 0.832 39.919 39.000 0.146 0.000 1.131 75 F HN 0.379 nan 8.300 nan 0.000 0.471 76 Y N 3.548 124.053 120.300 0.342 0.000 2.361 76 Y HA 0.450 4.999 4.550 -0.001 0.000 0.337 76 Y C -0.865 175.266 175.900 0.385 0.000 0.965 76 Y CA -1.553 56.753 58.100 0.343 0.000 1.091 76 Y CB 1.312 39.946 38.460 0.290 0.000 1.182 76 Y HN 0.701 nan 8.280 nan 0.000 0.450 77 C N 7.391 126.624 119.300 -0.111 0.000 2.349 77 C HA 0.308 4.768 4.460 -0.001 0.000 0.348 77 C C 0.827 175.752 174.990 -0.109 0.000 1.223 77 C CA -0.322 58.739 59.018 0.073 0.000 1.746 77 C CB -1.577 26.145 27.740 -0.030 0.000 2.360 77 C HN 1.081 nan 8.230 nan 0.000 0.533 78 N N 2.899 121.688 118.700 0.148 0.000 2.207 78 N HA 0.037 4.777 4.740 -0.001 0.000 0.182 78 N C -0.091 175.509 175.510 0.150 0.000 1.020 78 N CA 1.037 54.201 53.050 0.190 0.000 0.858 78 N CB 0.081 38.709 38.487 0.236 0.000 0.991 78 N HN 0.871 nan 8.380 nan 0.000 0.427 79 K N -2.315 118.187 120.400 0.169 0.000 2.615 79 K HA 0.587 4.906 4.320 -0.001 0.000 0.291 79 K C 0.060 176.762 176.600 0.170 0.000 1.017 79 K CA -0.655 55.725 56.287 0.156 0.000 0.882 79 K CB 1.280 33.887 32.500 0.178 0.000 1.522 79 K HN 0.028 nan 8.250 nan 0.000 0.412 80 G N 0.635 109.520 108.800 0.142 0.000 2.528 80 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.262 80 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.262 80 G C -0.568 174.406 174.900 0.124 0.000 1.200 80 G CA 0.186 45.374 45.100 0.146 0.000 0.951 80 G HN 1.932 nan 8.290 nan 0.000 0.566 81 S N -1.167 114.632 115.700 0.165 0.000 2.565 81 S HA 0.819 5.288 4.470 -0.001 0.000 0.274 81 S C -0.891 173.838 174.600 0.216 0.000 1.144 81 S CA 0.113 58.366 58.200 0.088 0.000 0.849 81 S CB 1.929 65.148 63.200 0.032 0.000 1.103 81 S HN 2.349 nan 8.310 nan 0.000 0.455 82 F N -0.833 119.172 119.950 0.091 0.000 2.641 82 F HA 0.753 5.279 4.527 -0.001 0.000 0.308 82 F C -0.877 174.943 175.800 0.033 0.000 1.105 82 F CA -0.988 57.078 58.000 0.109 0.000 0.964 82 F CB 1.507 40.607 39.000 0.167 0.000 1.294 82 F HN 0.808 nan 8.300 nan 0.000 0.442 83 Q N 2.161 122.051 119.800 0.150 0.000 2.235 83 Q HA 0.677 5.016 4.340 -0.001 0.000 0.250 83 Q C -1.911 174.038 176.000 -0.084 0.000 0.909 83 Q CA -0.988 54.678 55.803 -0.228 0.000 0.910 83 Q CB 1.849 30.278 28.738 -0.515 0.000 1.223 83 Q HN 0.839 nan 8.270 nan 0.000 0.432 84 L N 3.996 125.010 121.223 -0.348 0.000 2.385 84 L HA 0.580 4.919 4.340 -0.001 0.000 0.273 84 L C -1.931 174.790 176.870 -0.248 0.000 0.990 84 L CA -0.229 54.562 54.840 -0.082 0.000 0.821 84 L CB 1.438 43.473 42.059 -0.039 0.000 1.279 84 L HN 0.685 nan 8.230 nan 0.000 0.412 85 W N 4.892 126.226 121.300 0.057 0.000 2.666 85 W HA 0.827 5.486 4.660 -0.001 0.000 0.334 85 W C -0.508 176.079 176.519 0.112 0.000 1.051 85 W CA -0.940 56.472 57.345 0.111 0.000 1.224 85 W CB 2.262 31.858 29.460 0.227 0.000 1.405 85 W HN 0.755 nan 8.180 nan 0.000 0.513 86 A N 2.450 125.496 122.820 0.375 0.000 2.549 86 A HA 0.631 4.950 4.320 -0.001 0.000 0.297 86 A C -1.520 176.196 177.584 0.221 0.000 1.061 86 A CA -0.634 51.527 52.037 0.206 0.000 0.690 86 A CB 2.628 21.694 19.000 0.109 0.000 1.287 86 A HN 0.587 nan 8.150 nan 0.000 0.402 87 Q N 0.660 120.532 119.800 0.121 0.000 2.295 87 Q HA 0.568 4.907 4.340 -0.001 0.000 0.268 87 Q C -1.485 174.557 176.000 0.069 0.000 1.010 87 Q CA -0.287 55.610 55.803 0.155 0.000 0.856 87 Q CB 2.024 30.952 28.738 0.316 0.000 1.349 87 Q HN 1.001 nan 8.270 nan 0.000 0.412 88 S N 2.757 118.494 115.700 0.063 0.000 2.437 88 S HA 0.726 5.196 4.470 -0.001 0.000 0.305 88 S C 0.708 175.335 174.600 0.046 0.000 1.109 88 S CA 0.776 58.996 58.200 0.033 0.000 1.099 88 S CB 0.799 64.013 63.200 0.023 0.000 1.004 88 S HN 1.090 nan 8.310 nan 0.000 0.475 89 G N 5.018 113.839 108.800 0.035 0.000 2.685 89 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.329 89 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.329 89 G C 0.498 175.429 174.900 0.052 0.000 1.271 89 G CA 0.686 45.807 45.100 0.036 0.000 1.003 89 G HN 0.782 nan 8.290 nan 0.000 0.549 90 N N 1.993 120.719 118.700 0.044 0.000 2.238 90 N HA 0.133 4.872 4.740 -0.001 0.000 0.222 90 N C 0.171 175.709 175.510 0.047 0.000 1.133 90 N CA 0.081 53.158 53.050 0.045 0.000 0.854 90 N CB 0.496 39.002 38.487 0.032 0.000 1.041 90 N HN 0.638 nan 8.380 nan 0.000 0.510 91 E N 0.898 121.130 120.200 0.054 0.000 2.409 91 E HA 0.058 4.407 4.350 -0.001 0.000 0.257 91 E C 0.044 176.683 176.600 0.065 0.000 1.150 91 E CA 0.236 56.669 56.400 0.055 0.000 0.942 91 E CB 0.588 30.324 29.700 0.059 0.000 0.979 91 E HN -0.031 nan 8.360 nan 0.000 0.447 92 T N 2.288 116.876 114.554 0.057 0.000 2.905 92 T HA -0.102 4.248 4.350 -0.001 0.000 0.299 92 T C 0.227 174.977 174.700 0.083 0.000 1.024 92 T CA 0.288 62.420 62.100 0.055 0.000 1.151 92 T CB 0.376 69.267 68.868 0.040 0.000 0.987 92 T HN 0.345 nan 8.240 nan 0.000 0.535 93 Q N 2.422 122.275 119.800 0.089 0.000 2.337 93 Q HA 0.047 4.386 4.340 -0.001 0.000 0.270 93 Q C -0.372 175.698 176.000 0.117 0.000 1.002 93 Q CA -0.136 55.757 55.803 0.149 0.000 0.888 93 Q CB 0.437 29.254 28.738 0.132 0.000 1.222 93 Q HN 0.496 nan 8.270 nan 0.000 0.400 94 Q N 2.025 121.917 119.800 0.152 0.000 2.309 94 Q HA 0.462 4.801 4.340 -0.001 0.000 0.264 94 Q C -0.976 174.971 176.000 -0.089 0.000 1.008 94 Q CA -0.305 55.522 55.803 0.040 0.000 0.853 94 Q CB 2.369 31.223 28.738 0.194 0.000 1.314 94 Q HN 0.694 nan 8.270 nan 0.000 0.448 95 T N 1.777 116.080 114.554 -0.418 0.000 2.956 95 T HA 0.658 5.007 4.350 -0.001 0.000 0.312 95 T C -1.390 172.708 174.700 -1.004 0.000 1.151 95 T CA -0.666 61.008 62.100 -0.710 0.000 1.024 95 T CB 0.960 69.361 68.868 -0.778 0.000 1.140 95 T HN 0.387 nan 8.240 nan 0.000 0.473 96 R N 2.488 122.266 120.500 -1.204 0.000 2.771 96 R HA 0.581 4.920 4.340 -0.001 0.000 0.274 96 R C -1.293 174.515 176.300 -0.820 0.000 0.987 96 R CA -0.754 54.574 56.100 -1.287 0.000 0.908 96 R CB 1.903 30.954 30.300 -2.082 0.000 1.213 96 R HN 0.481 nan 8.270 nan 0.000 0.468 97 V N 3.766 123.374 119.914 -0.511 0.000 2.348 97 V HA 0.251 4.370 4.120 -0.001 0.000 0.270 97 V C -0.088 176.004 176.094 -0.004 0.000 1.037 97 V CA -0.663 61.491 62.300 -0.244 0.000 0.872 97 V CB 0.939 32.693 31.823 -0.115 0.000 1.002 97 V HN 0.399 nan 8.190 nan 0.000 0.464 98 L N 5.729 126.817 121.223 -0.225 0.000 2.305 98 L HA 0.513 4.853 4.340 -0.001 0.000 0.281 98 L C 0.720 177.481 176.870 -0.183 0.000 1.085 98 L CA 0.854 55.622 54.840 -0.120 0.000 0.813 98 L CB 1.516 43.263 42.059 -0.521 0.000 1.157 98 L HN 0.837 nan 8.230 nan 0.000 0.436 99 S N 0.460 116.155 115.700 -0.007 0.000 2.776 99 S HA 0.521 4.990 4.470 -0.001 0.000 0.306 99 S C 0.121 174.706 174.600 -0.026 0.000 1.114 99 S CA -0.824 57.353 58.200 -0.038 0.000 0.973 99 S CB 1.057 64.224 63.200 -0.055 0.000 1.250 99 S HN 0.467 nan 8.310 nan 0.000 0.549 100 S N -0.113 115.586 115.700 -0.003 0.000 2.575 100 S HA 0.393 4.863 4.470 -0.001 0.000 0.295 100 S C 1.431 176.020 174.600 -0.019 0.000 1.267 100 S CA 0.966 59.165 58.200 -0.001 0.000 1.074 100 S CB -1.107 62.119 63.200 0.044 0.000 0.829 100 S HN 2.126 nan 8.310 nan 0.000 0.497 101 G N 4.252 112.962 108.800 -0.151 0.000 2.199 101 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 101 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 101 G C -0.193 174.634 174.900 -0.121 0.000 0.982 101 G CA 0.188 45.218 45.100 -0.117 0.000 0.632 101 G HN 0.692 nan 8.290 nan 0.000 0.529 102 D N -0.549 119.778 120.400 -0.122 0.000 2.344 102 D HA 0.575 5.215 4.640 -0.001 0.000 0.244 102 D C -0.139 176.194 176.300 0.054 0.000 1.134 102 D CA 0.251 54.276 54.000 0.041 0.000 0.930 102 D CB 0.979 41.883 40.800 0.173 0.000 1.175 102 D HN 0.326 nan 8.370 nan 0.000 0.437 103 Y N -0.841 119.489 120.300 0.050 0.000 2.492 103 Y HA 0.544 5.094 4.550 -0.001 0.000 0.346 103 Y C -0.613 175.330 175.900 0.071 0.000 0.997 103 Y CA -0.777 57.286 58.100 -0.061 0.000 1.025 103 Y CB 2.046 40.089 38.460 -0.695 0.000 1.263 103 Y HN 0.349 nan 8.280 nan 0.000 0.454 104 G N 2.685 110.940 108.800 -0.907 0.000 2.643 104 G HA2 0.469 4.428 3.960 -0.001 0.000 0.305 104 G HA3 0.469 4.428 3.960 -0.001 0.000 0.305 104 G C -1.669 172.504 174.900 -1.212 0.000 1.387 104 G CA -0.830 43.739 45.100 -0.885 0.000 0.982 104 G HN 0.606 nan 8.290 nan 0.000 0.501 105 S N 0.475 115.427 115.700 -1.248 0.000 2.442 105 S HA 0.568 5.037 4.470 -0.001 0.000 0.297 105 S C -0.297 173.991 174.600 -0.519 0.000 1.131 105 S CA -0.461 57.285 58.200 -0.755 0.000 1.092 105 S CB 1.164 63.653 63.200 -1.185 0.000 0.998 105 S HN 0.514 nan 8.310 nan 0.000 0.478 106 V N 8.241 128.036 119.914 -0.198 0.000 2.320 106 V HA 0.345 4.464 4.120 -0.001 0.000 0.268 106 V C -2.348 173.435 176.094 -0.519 0.000 1.021 106 V CA -1.751 60.366 62.300 -0.305 0.000 0.813 106 V CB 0.878 32.554 31.823 -0.244 0.000 1.054 106 V HN 0.652 nan 8.190 nan 0.000 0.444 107 P HA 0.183 nan 4.420 nan 0.000 0.272 107 P C 0.170 177.195 177.300 -0.458 0.000 1.254 107 P CA -0.307 62.110 63.100 -1.137 0.000 0.795 107 P CB 0.570 31.891 31.700 -0.632 0.000 1.022 108 R N 1.345 121.681 120.500 -0.273 0.000 2.698 108 R HA 0.031 4.370 4.340 -0.001 0.000 0.266 108 R C 0.394 176.667 176.300 -0.045 0.000 1.026 108 R CA 0.324 56.395 56.100 -0.048 0.000 1.102 108 R CB -0.576 29.738 30.300 0.023 0.000 0.978 108 R HN 0.489 nan 8.270 nan 0.000 0.436 109 N N -0.746 117.959 118.700 0.008 0.000 2.754 109 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 109 N C -1.532 173.962 175.510 -0.027 0.000 1.093 109 N CA 0.786 53.829 53.050 -0.012 0.000 0.699 109 N CB -0.926 37.546 38.487 -0.024 0.000 1.016 109 N HN 0.207 nan 8.380 nan 0.000 0.552 110 V N 0.703 120.601 119.914 -0.027 0.000 2.444 110 V HA 0.296 4.415 4.120 -0.001 0.000 0.294 110 V C 0.622 176.717 176.094 0.002 0.000 1.022 110 V CA -0.595 61.682 62.300 -0.038 0.000 0.850 110 V CB 2.065 33.831 31.823 -0.096 0.000 0.992 110 V HN 0.155 nan 8.190 nan 0.000 0.426 111 T N 6.278 120.774 114.554 -0.096 0.000 2.916 111 T HA 0.342 4.691 4.350 -0.001 0.000 0.303 111 T C -0.227 174.271 174.700 -0.336 0.000 1.025 111 T CA 0.225 62.140 62.100 -0.309 0.000 1.142 111 T CB -0.201 68.354 68.868 -0.521 0.000 0.947 111 T HN 0.919 nan 8.240 nan 0.000 0.544 112 H N -0.255 118.471 119.070 -0.574 0.000 3.017 112 H HA 0.776 5.331 4.556 -0.001 0.000 0.346 112 H C -0.935 174.192 175.328 -0.335 0.000 1.286 112 H CA -0.880 54.938 56.048 -0.384 0.000 1.120 112 H CB 1.759 31.391 29.762 -0.216 0.000 1.860 112 H HN 0.628 nan 8.280 nan 0.000 0.542 113 T N 0.218 114.783 114.554 0.018 0.000 2.749 113 T HA 0.542 4.891 4.350 -0.001 0.000 0.310 113 T C -1.956 173.026 174.700 0.469 0.000 1.496 113 T CA -0.577 61.592 62.100 0.115 0.000 1.006 113 T CB 1.280 70.101 68.868 -0.080 0.000 1.457 113 T HN 0.639 nan 8.240 nan 0.000 0.497 114 F N 0.305 120.466 119.950 0.352 0.000 2.643 114 F HA 0.857 5.383 4.527 -0.001 0.000 0.314 114 F C -0.994 175.073 175.800 0.444 0.000 1.096 114 F CA -1.016 57.247 58.000 0.438 0.000 0.953 114 F CB 1.923 41.077 39.000 0.258 0.000 1.345 114 F HN 0.687 nan 8.300 nan 0.000 0.468 115 Q N 2.369 122.537 119.800 0.612 0.000 2.263 115 Q HA 0.464 4.803 4.340 -0.001 0.000 0.266 115 Q C -1.707 174.541 176.000 0.414 0.000 1.002 115 Q CA -0.819 55.202 55.803 0.363 0.000 0.790 115 Q CB 2.042 31.014 28.738 0.390 0.000 1.272 115 Q HN 0.744 nan 8.270 nan 0.000 0.435 116 I N 3.816 124.577 120.570 0.317 0.000 2.471 116 I HA -0.019 4.150 4.170 -0.001 0.000 0.286 116 I C 0.914 177.134 176.117 0.171 0.000 1.079 116 I CA 0.733 62.199 61.300 0.277 0.000 1.398 116 I CB 1.152 39.254 38.000 0.170 0.000 1.403 116 I HN 0.914 nan 8.210 nan 0.000 0.530 117 Q N 4.025 123.974 119.800 0.248 0.000 2.387 117 Q HA 0.049 4.389 4.340 -0.001 0.000 0.208 117 Q C -0.083 176.130 176.000 0.355 0.000 0.935 117 Q CA 0.353 56.336 55.803 0.300 0.000 0.891 117 Q CB 0.700 29.566 28.738 0.213 0.000 1.007 117 Q HN 0.600 nan 8.270 nan 0.000 0.548 118 D N 0.160 120.702 120.400 0.237 0.000 2.229 118 D HA 0.155 4.794 4.640 -0.001 0.000 0.249 118 D C -1.919 174.496 176.300 0.193 0.000 1.027 118 D CA -1.991 52.122 54.000 0.188 0.000 0.923 118 D CB 1.579 42.465 40.800 0.144 0.000 1.174 118 D HN -0.007 nan 8.370 nan 0.000 0.443 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 0.133 177.596 177.300 0.273 0.000 1.150 119 P CA 1.179 64.402 63.100 0.206 0.000 0.837 119 P CB 0.330 32.129 31.700 0.164 0.000 0.786 120 D N -0.851 119.685 120.400 0.228 0.000 2.736 120 D HA 0.111 4.750 4.640 -0.001 0.000 0.293 120 D C -0.659 175.781 176.300 0.232 0.000 1.241 120 D CA -0.174 53.980 54.000 0.257 0.000 0.965 120 D CB -0.689 40.217 40.800 0.177 0.000 0.992 120 D HN -0.119 nan 8.370 nan 0.000 0.510 121 T N 1.078 115.767 114.554 0.225 0.000 2.837 121 T HA 0.354 4.703 4.350 -0.001 0.000 0.285 121 T C -0.201 174.614 174.700 0.191 0.000 0.984 121 T CA -0.501 61.724 62.100 0.208 0.000 1.049 121 T CB 1.698 70.690 68.868 0.206 0.000 0.947 121 T HN 0.188 nan 8.240 nan 0.000 0.472 122 E N 3.017 123.345 120.200 0.212 0.000 2.246 122 E HA 0.504 4.853 4.350 -0.001 0.000 0.266 122 E C -1.265 175.437 176.600 0.169 0.000 0.880 122 E CA -0.629 55.879 56.400 0.181 0.000 0.762 122 E CB 1.409 31.266 29.700 0.261 0.000 1.180 122 E HN 0.536 nan 8.360 nan 0.000 0.416 123 M N 3.916 123.522 119.600 0.010 0.000 2.125 123 M HA 0.368 4.847 4.480 -0.001 0.000 0.321 123 M C -1.316 174.956 176.300 -0.046 0.000 0.983 123 M CA -0.280 54.977 55.300 -0.072 0.000 0.934 123 M CB 1.610 33.863 32.600 -0.578 0.000 1.542 123 M HN 0.370 nan 8.290 nan 0.000 0.424 124 T N 3.663 118.291 114.554 0.123 0.000 2.771 124 T HA 0.604 4.953 4.350 -0.001 0.000 0.291 124 T C 0.039 174.751 174.700 0.020 0.000 0.954 124 T CA -0.471 61.694 62.100 0.108 0.000 1.045 124 T CB 0.974 69.977 68.868 0.225 0.000 0.917 124 T HN 0.812 nan 8.240 nan 0.000 0.484 125 G N 1.839 110.582 108.800 -0.095 0.000 2.417 125 G HA2 0.573 4.532 3.960 -0.001 0.000 0.320 125 G HA3 0.573 4.532 3.960 -0.001 0.000 0.320 125 G C -0.986 173.859 174.900 -0.092 0.000 1.204 125 G CA -0.423 44.552 45.100 -0.208 0.000 0.923 125 G HN 0.650 nan 8.290 nan 0.000 0.466 126 V N 3.526 123.391 119.914 -0.082 0.000 2.378 126 V HA 0.464 4.583 4.120 -0.001 0.000 0.288 126 V C -0.583 175.458 176.094 -0.087 0.000 1.016 126 V CA -0.533 61.730 62.300 -0.060 0.000 0.840 126 V CB 1.069 32.849 31.823 -0.073 0.000 0.994 126 V HN 0.605 nan 8.190 nan 0.000 0.431 127 I N 5.463 126.000 120.570 -0.055 0.000 2.509 127 I HA 0.634 4.803 4.170 -0.001 0.000 0.293 127 I C -0.380 175.719 176.117 -0.029 0.000 1.020 127 I CA -0.571 60.694 61.300 -0.059 0.000 1.088 127 I CB 2.161 40.119 38.000 -0.070 0.000 1.267 127 I HN 0.261 nan 8.210 nan 0.000 0.430 128 V N 7.038 126.899 119.914 -0.088 0.000 2.531 128 V HA 0.556 4.675 4.120 -0.001 0.000 0.301 128 V C -2.197 173.911 176.094 0.024 0.000 1.034 128 V CA -1.433 60.794 62.300 -0.122 0.000 0.865 128 V CB 2.025 33.481 31.823 -0.611 0.000 0.995 128 V HN 0.588 nan 8.190 nan 0.000 0.424 129 P HA 0.308 nan 4.420 nan 0.000 0.293 129 P C 0.138 177.572 177.300 0.225 0.000 1.304 129 P CA -0.120 63.042 63.100 0.102 0.000 0.767 129 P CB 0.889 32.635 31.700 0.077 0.000 1.247 130 G N -2.562 106.351 108.800 0.189 0.000 2.572 130 G HA2 0.414 4.373 3.960 -0.001 0.000 0.261 130 G HA3 0.414 4.373 3.960 -0.001 0.000 0.261 130 G C 0.698 175.777 174.900 0.299 0.000 1.197 130 G CA -0.078 45.121 45.100 0.165 0.000 0.870 130 G HN 0.823 nan 8.290 nan 0.000 0.548 131 G N -0.585 108.335 108.800 0.200 0.000 2.195 131 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.224 131 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.224 131 G C 1.074 176.036 174.900 0.103 0.000 0.990 131 G CA 0.776 46.006 45.100 0.217 0.000 0.639 131 G HN 0.874 nan 8.290 nan 0.000 0.514 132 F N 2.730 122.650 119.950 -0.051 0.000 2.269 132 F HA -0.019 4.508 4.527 -0.001 0.000 0.301 132 F C 2.608 178.274 175.800 -0.223 0.000 1.082 132 F CA 2.075 59.924 58.000 -0.251 0.000 1.360 132 F CB 0.184 38.913 39.000 -0.451 0.000 1.041 132 F HN 0.402 nan 8.300 nan 0.000 0.512 133 E N -0.314 119.772 120.200 -0.189 0.000 2.331 133 E HA -0.255 4.095 4.350 -0.001 0.000 0.199 133 E C 1.244 177.259 176.600 -0.976 0.000 1.008 133 E CA 1.465 57.593 56.400 -0.454 0.000 0.843 133 E CB -0.849 28.409 29.700 -0.737 0.000 0.761 133 E HN 0.402 nan 8.360 nan 0.000 0.507 134 D N 1.229 121.200 120.400 -0.715 0.000 2.182 134 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 134 D C 2.024 178.046 176.300 -0.463 0.000 0.986 134 D CA 0.854 54.560 54.000 -0.490 0.000 0.847 134 D CB -0.335 40.429 40.800 -0.060 0.000 0.942 134 D HN 0.241 nan 8.370 nan 0.000 0.467 135 L N -0.209 120.564 121.223 -0.750 0.000 2.042 135 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 135 L C 1.848 178.170 176.870 -0.912 0.000 1.076 135 L CA 1.590 55.726 54.840 -1.174 0.000 0.749 135 L CB -0.579 40.585 42.059 -1.491 0.000 0.893 135 L HN -0.112 nan 8.230 nan 0.000 0.432 136 F N -1.902 117.700 119.950 -0.580 0.000 2.293 136 F HA -0.103 4.424 4.527 -0.001 0.000 0.297 136 F C 2.064 177.736 175.800 -0.212 0.000 1.089 136 F CA 0.815 58.571 58.000 -0.407 0.000 1.377 136 F CB -0.890 37.929 39.000 -0.301 0.000 1.051 136 F HN 0.058 nan 8.300 nan 0.000 0.511 137 Y N -1.318 118.897 120.300 -0.142 0.000 2.181 137 Y HA -0.263 4.286 4.550 -0.001 0.000 0.288 137 Y C 2.443 178.302 175.900 -0.069 0.000 1.146 137 Y CA 0.769 58.808 58.100 -0.102 0.000 1.164 137 Y CB -1.616 36.769 38.460 -0.126 0.000 0.982 137 Y HN 0.112 nan 8.280 nan 0.000 0.515 138 Y N 0.195 120.418 120.300 -0.129 0.000 2.114 138 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 138 Y C 2.105 177.879 175.900 -0.210 0.000 1.143 138 Y CA 1.617 59.595 58.100 -0.204 0.000 1.135 138 Y CB -0.572 37.600 38.460 -0.478 0.000 0.980 138 Y HN 0.007 nan 8.280 nan 0.000 0.499 139 L N -0.405 120.668 121.223 -0.250 0.000 2.418 139 L HA 0.122 4.461 4.340 -0.001 0.000 0.218 139 L C 1.445 178.226 176.870 -0.148 0.000 1.125 139 L CA 0.236 54.917 54.840 -0.265 0.000 0.835 139 L CB -0.878 41.032 42.059 -0.248 0.000 0.953 139 L HN 0.236 nan 8.230 nan 0.000 0.454 140 G N -0.452 108.304 108.800 -0.073 0.000 2.528 140 G HA2 0.382 4.341 3.960 -0.001 0.000 0.289 140 G HA3 0.382 4.341 3.960 -0.001 0.000 0.289 140 G C -0.629 174.274 174.900 0.005 0.000 1.192 140 G CA -0.144 44.961 45.100 0.008 0.000 0.921 140 G HN -0.090 nan 8.290 nan 0.000 0.512 141 T N 1.484 116.059 114.554 0.035 0.000 2.797 141 T HA 0.276 4.625 4.350 -0.001 0.000 0.279 141 T C 0.495 175.228 174.700 0.055 0.000 0.991 141 T CA -0.685 61.430 62.100 0.025 0.000 0.979 141 T CB 0.799 69.679 68.868 0.019 0.000 0.943 141 T HN 0.720 nan 8.240 nan 0.000 0.444 142 N N 1.815 120.542 118.700 0.044 0.000 2.345 142 N HA 0.203 4.942 4.740 -0.001 0.000 0.243 142 N C -0.786 174.769 175.510 0.075 0.000 1.246 142 N CA -0.408 52.680 53.050 0.063 0.000 0.863 142 N CB 0.653 39.166 38.487 0.043 0.000 1.096 142 N HN 0.619 nan 8.380 nan 0.000 0.446 143 A N 1.750 124.634 122.820 0.107 0.000 2.357 143 A HA 0.413 4.732 4.320 -0.001 0.000 0.295 143 A C 0.845 178.546 177.584 0.196 0.000 1.121 143 A CA -0.786 51.314 52.037 0.105 0.000 0.742 143 A CB 1.157 20.201 19.000 0.075 0.000 1.181 143 A HN 0.719 nan 8.150 nan 0.000 0.454 144 T N 0.745 115.364 114.554 0.107 0.000 2.777 144 T HA -0.054 4.295 4.350 -0.001 0.000 0.266 144 T C 0.629 175.346 174.700 0.029 0.000 1.040 144 T CA 1.695 63.820 62.100 0.042 0.000 1.141 144 T CB -0.329 68.524 68.868 -0.026 0.000 0.868 144 T HN 0.924 nan 8.240 nan 0.000 0.444 145 D N 0.958 121.366 120.400 0.014 0.000 2.810 145 D HA -0.148 4.491 4.640 -0.001 0.000 0.224 145 D C 0.869 177.083 176.300 -0.142 0.000 1.222 145 D CA 0.609 54.587 54.000 -0.036 0.000 0.698 145 D CB -1.168 39.625 40.800 -0.012 0.000 0.961 145 D HN 0.274 nan 8.370 nan 0.000 0.403 146 T N -0.248 114.240 114.554 -0.110 0.000 2.699 146 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 146 T C 1.873 176.516 174.700 -0.096 0.000 1.036 146 T CA 2.343 64.372 62.100 -0.119 0.000 1.147 146 T CB -0.292 68.546 68.868 -0.050 0.000 0.862 146 T HN 0.609 nan 8.240 nan 0.000 0.446 147 T N -1.424 113.110 114.554 -0.035 0.000 3.160 147 T HA 0.002 4.352 4.350 -0.001 0.000 0.257 147 T C 0.439 175.234 174.700 0.158 0.000 1.147 147 T CA 0.530 62.669 62.100 0.065 0.000 1.064 147 T CB -0.589 68.290 68.868 0.018 0.000 0.949 147 T HN 0.604 nan 8.240 nan 0.000 0.526 148 H N 0.118 119.193 119.070 0.007 0.000 2.820 148 H HA -0.126 4.430 4.556 -0.001 0.000 0.295 148 H C 0.447 175.715 175.328 -0.101 0.000 1.187 148 H CA 0.836 56.888 56.048 0.006 0.000 1.144 148 H CB -2.690 27.103 29.762 0.052 0.000 1.354 148 H HN 0.483 nan 8.280 nan 0.000 0.395 149 T N 0.061 114.578 114.554 -0.061 0.000 2.928 149 T HA 0.072 4.422 4.350 -0.001 0.000 0.305 149 T C -0.922 173.613 174.700 -0.275 0.000 1.035 149 T CA -1.076 60.913 62.100 -0.186 0.000 1.145 149 T CB 0.784 69.557 68.868 -0.159 0.000 0.963 149 T HN 0.063 nan 8.240 nan 0.000 0.545 150 P HA -0.034 nan 4.420 nan 0.000 0.215 150 P C -0.597 176.647 177.300 -0.093 0.000 1.157 150 P CA 1.389 64.190 63.100 -0.498 0.000 0.874 150 P CB -0.015 31.325 31.700 -0.602 0.000 0.790 151 Y N -4.049 116.176 120.300 -0.126 0.000 2.615 151 Y HA 0.540 5.089 4.550 -0.001 0.000 0.341 151 Y C -0.739 175.133 175.900 -0.046 0.000 1.089 151 Y CA -2.413 55.647 58.100 -0.066 0.000 1.049 151 Y CB 0.289 38.722 38.460 -0.045 0.000 1.296 151 Y HN -0.370 nan 8.280 nan 0.000 0.470 152 I N 3.160 123.877 120.570 0.243 0.000 2.452 152 I HA 0.248 4.418 4.170 -0.001 0.000 0.287 152 I C -2.342 173.887 176.117 0.187 0.000 1.079 152 I CA -2.318 59.057 61.300 0.126 0.000 1.387 152 I CB -0.036 38.025 38.000 0.101 0.000 1.404 152 I HN 0.484 nan 8.210 nan 0.000 0.522 153 P HA 0.352 nan 4.420 nan 0.000 0.265 153 P C 0.048 177.414 177.300 0.109 0.000 1.193 153 P CA 0.410 63.560 63.100 0.083 0.000 0.765 153 P CB 0.688 32.386 31.700 -0.004 0.000 0.823 154 S N 0.679 116.461 115.700 0.137 0.000 2.930 154 S HA 0.738 5.207 4.470 -0.001 0.000 0.306 154 S C -0.324 174.329 174.600 0.088 0.000 1.238 154 S CA -0.245 58.013 58.200 0.095 0.000 1.000 154 S CB 0.402 63.655 63.200 0.089 0.000 1.342 154 S HN 0.438 nan 8.310 nan 0.000 0.575 171 T N -1.228 113.316 114.554 -0.018 0.000 3.442 171 T HA 0.473 4.823 4.350 -0.001 0.000 0.295 171 T C 0.150 174.842 174.700 -0.013 0.000 1.007 171 T CA -0.335 61.757 62.100 -0.014 0.000 0.962 171 T CB -0.842 68.031 68.868 0.009 0.000 1.187 171 T HN 0.468 nan 8.240 nan 0.000 0.490 172 L N 1.188 122.384 121.223 -0.044 0.000 2.791 172 L HA 0.290 4.629 4.340 -0.001 0.000 0.239 172 L C 1.790 178.595 176.870 -0.109 0.000 1.203 172 L CA -0.357 54.483 54.840 -0.000 0.000 1.002 172 L CB 0.068 42.097 42.059 -0.051 0.000 1.295 172 L HN 0.211 nan 8.230 nan 0.000 0.504 173 Q N -0.558 119.101 119.800 -0.235 0.000 2.181 173 Q HA -0.193 4.146 4.340 -0.001 0.000 0.205 173 Q C 2.409 178.249 176.000 -0.267 0.000 0.980 173 Q CA 1.560 57.090 55.803 -0.454 0.000 0.862 173 Q CB -0.422 28.134 28.738 -0.302 0.000 0.905 173 Q HN 0.362 nan 8.270 nan 0.000 0.429 174 S N -0.623 114.945 115.700 -0.220 0.000 2.419 174 S HA -0.080 4.390 4.470 -0.001 0.000 0.233 174 S C 0.868 175.201 174.600 -0.446 0.000 1.016 174 S CA 0.710 58.706 58.200 -0.340 0.000 0.974 174 S CB -0.129 62.775 63.200 -0.494 0.000 0.786 174 S HN 0.407 nan 8.310 nan 0.000 0.492 175 F N 1.306 121.112 119.950 -0.239 0.000 2.660 175 F HA 0.319 4.845 4.527 -0.001 0.000 0.302 175 F C 0.740 176.484 175.800 -0.094 0.000 1.103 175 F CA 0.023 57.862 58.000 -0.269 0.000 1.340 175 F CB -0.059 38.683 39.000 -0.430 0.000 1.048 175 F HN 0.126 nan 8.300 nan 0.000 0.551 176 D N 0.765 121.244 120.400 0.132 0.000 2.746 176 D HA -0.171 4.468 4.640 -0.001 0.000 0.236 176 D C -1.133 175.435 176.300 0.445 0.000 1.129 176 D CA 0.289 54.501 54.000 0.352 0.000 0.691 176 D CB -1.013 40.149 40.800 0.603 0.000 1.077 176 D HN 0.021 nan 8.370 nan 0.000 0.432 177 V N 1.890 121.819 119.914 0.025 0.000 2.444 177 V HA 0.499 4.618 4.120 -0.001 0.000 0.294 177 V C -0.360 175.561 176.094 -0.288 0.000 1.022 177 V CA -0.671 61.660 62.300 0.052 0.000 0.850 177 V CB 1.381 33.196 31.823 -0.013 0.000 0.992 177 V HN 0.106 nan 8.190 nan 0.000 0.426 178 Y N 2.694 123.041 120.300 0.078 0.000 2.331 178 Y HA 0.712 5.262 4.550 -0.001 0.000 0.334 178 Y C 0.630 176.544 175.900 0.023 0.000 0.960 178 Y CA -0.629 57.498 58.100 0.046 0.000 1.130 178 Y CB 1.754 40.241 38.460 0.046 0.000 1.164 178 Y HN 0.742 nan 8.280 nan 0.000 0.458 179 A N 2.611 125.502 122.820 0.117 0.000 2.483 179 A HA 0.339 4.658 4.320 -0.001 0.000 0.238 179 A C 0.181 177.805 177.584 0.067 0.000 1.070 179 A CA -0.228 51.851 52.037 0.070 0.000 0.770 179 A CB 0.213 19.234 19.000 0.036 0.000 1.008 179 A HN 0.693 nan 8.150 nan 0.000 0.497 180 E N 2.733 122.952 120.200 0.031 0.000 3.303 180 E HA 0.169 4.519 4.350 -0.001 0.000 0.215 180 E C 0.153 176.787 176.600 0.057 0.000 1.181 180 E CA -0.483 55.935 56.400 0.031 0.000 0.998 180 E CB 0.818 30.500 29.700 -0.031 0.000 1.312 180 E HN 0.561 nan 8.360 nan 0.000 0.412 181 L N 0.638 121.889 121.223 0.046 0.000 2.265 181 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 181 L C 2.113 179.007 176.870 0.040 0.000 1.117 181 L CA 1.556 56.417 54.840 0.035 0.000 0.782 181 L CB -1.409 40.662 42.059 0.020 0.000 0.914 181 L HN 0.250 nan 8.230 nan 0.000 0.441 182 S N -1.944 113.790 115.700 0.056 0.000 2.527 182 S HA -0.041 4.429 4.470 -0.001 0.000 0.222 182 S C 0.759 175.392 174.600 0.055 0.000 0.985 182 S CA -0.458 57.767 58.200 0.040 0.000 0.921 182 S CB -0.635 62.586 63.200 0.034 0.000 0.772 182 S HN 0.175 nan 8.310 nan 0.000 0.529 183 F N 3.571 123.486 119.950 -0.057 0.000 2.543 183 F HA 0.351 4.877 4.527 -0.001 0.000 0.375 183 F C -0.081 175.653 175.800 -0.110 0.000 1.075 183 F CA 0.334 58.289 58.000 -0.075 0.000 1.225 183 F CB 0.567 39.516 39.000 -0.085 0.000 1.099 183 F HN -0.066 nan 8.300 nan 0.000 0.561 184 T N 8.358 122.510 114.554 -0.670 0.000 2.842 184 T HA 0.291 4.640 4.350 -0.001 0.000 0.308 184 T C -2.561 171.662 174.700 -0.795 0.000 1.041 184 T CA -1.346 60.438 62.100 -0.528 0.000 0.964 184 T CB 0.985 69.659 68.868 -0.324 0.000 0.972 184 T HN 0.305 nan 8.240 nan 0.000 0.460 185 P HA 0.077 nan 4.420 nan 0.000 0.263 185 P C 0.210 177.315 177.300 -0.326 0.000 1.195 185 P CA -0.336 62.307 63.100 -0.760 0.000 0.762 185 P CB 0.373 31.275 31.700 -1.330 0.000 0.799 186 R N 1.326 121.828 120.500 0.002 0.000 2.694 186 R HA 0.325 4.664 4.340 -0.001 0.000 0.268 186 R C -0.101 176.324 176.300 0.207 0.000 1.061 186 R CA -0.185 55.959 56.100 0.074 0.000 1.133 186 R CB -0.443 29.899 30.300 0.071 0.000 1.020 186 R HN 0.423 nan 8.270 nan 0.000 0.475 187 T N -2.257 112.352 114.554 0.092 0.000 3.380 187 T HA 0.071 4.420 4.350 -0.001 0.000 0.289 187 T C -0.397 174.334 174.700 0.050 0.000 1.012 187 T CA -0.642 61.518 62.100 0.100 0.000 0.944 187 T CB -0.088 68.813 68.868 0.055 0.000 1.172 187 T HN 0.754 nan 8.240 nan 0.000 0.502 188 D N -0.150 120.270 120.400 0.033 0.000 2.643 188 D HA 0.114 4.754 4.640 -0.001 0.000 0.244 188 D C -0.037 176.255 176.300 -0.013 0.000 1.257 188 D CA -0.431 53.572 54.000 0.005 0.000 0.831 188 D CB -0.302 40.494 40.800 -0.006 0.000 1.043 188 D HN 0.115 nan 8.370 nan 0.000 0.488 189 T N 0.286 114.832 114.554 -0.013 0.000 2.916 189 T HA 0.333 4.682 4.350 -0.001 0.000 0.303 189 T C 0.136 174.813 174.700 -0.039 0.000 1.025 189 T CA -0.084 61.984 62.100 -0.054 0.000 1.142 189 T CB 1.416 70.239 68.868 -0.074 0.000 0.947 189 T HN 0.007 nan 8.240 nan 0.000 0.544 190 V N 4.447 124.333 119.914 -0.046 0.000 2.623 190 V HA 0.385 4.504 4.120 -0.001 0.000 0.304 190 V C 0.046 176.126 176.094 -0.022 0.000 1.054 190 V CA -1.257 61.027 62.300 -0.028 0.000 0.882 190 V CB 1.690 33.500 31.823 -0.022 0.000 1.002 190 V HN 0.938 nan 8.190 nan 0.000 0.424 191 N N 3.134 121.827 118.700 -0.010 0.000 2.735 191 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 191 N C 1.123 176.662 175.510 0.049 0.000 1.083 191 N CA 1.741 54.796 53.050 0.008 0.000 0.703 191 N CB -1.145 37.347 38.487 0.008 0.000 1.005 191 N HN 1.793 nan 8.380 nan 0.000 0.550 192 G N -2.082 106.723 108.800 0.010 0.000 2.148 192 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 192 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 192 G C 0.087 174.899 174.900 -0.146 0.000 0.981 192 G CA 1.137 46.240 45.100 0.005 0.000 0.670 192 G HN 0.978 nan 8.290 nan 0.000 0.528 193 T N -1.396 113.059 114.554 -0.165 0.000 2.889 193 T HA 0.883 5.232 4.350 -0.001 0.000 0.315 193 T C -0.879 173.687 174.700 -0.223 0.000 1.291 193 T CA 0.742 62.654 62.100 -0.314 0.000 1.028 193 T CB 1.542 70.251 68.868 -0.264 0.000 1.235 193 T HN 1.948 nan 8.240 nan 0.000 0.491 194 A N 3.897 126.558 122.820 -0.266 0.000 2.589 194 A HA 0.882 5.201 4.320 -0.001 0.000 0.296 194 A C -3.099 174.389 177.584 -0.160 0.000 1.062 194 A CA -1.367 50.575 52.037 -0.158 0.000 0.686 194 A CB 1.548 20.482 19.000 -0.109 0.000 1.282 194 A HN 0.603 nan 8.150 nan 0.000 0.404 195 P HA 0.298 nan 4.420 nan 0.000 0.277 195 P C 1.005 178.271 177.300 -0.057 0.000 1.276 195 P CA 0.576 63.642 63.100 -0.057 0.000 0.788 195 P CB 0.746 32.429 31.700 -0.029 0.000 1.114 196 A N 1.018 123.815 122.820 -0.038 0.000 1.978 196 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 196 A C 1.332 178.901 177.584 -0.026 0.000 1.170 196 A CA 1.740 53.758 52.037 -0.032 0.000 0.636 196 A CB -1.454 17.532 19.000 -0.023 0.000 0.810 196 A HN 0.746 nan 8.150 nan 0.000 0.448 197 N N 0.922 119.610 118.700 -0.021 0.000 3.250 197 N HA 0.069 4.808 4.740 -0.001 0.000 0.307 197 N C -0.331 175.173 175.510 -0.010 0.000 1.355 197 N CA 0.710 53.753 53.050 -0.012 0.000 1.192 197 N CB -0.632 37.852 38.487 -0.005 0.000 1.478 197 N HN 0.402 nan 8.380 nan 0.000 0.543 198 T N -3.467 111.076 114.554 -0.018 0.000 2.907 198 T HA 0.600 4.949 4.350 -0.001 0.000 0.290 198 T C -0.483 174.219 174.700 0.002 0.000 1.066 198 T CA -0.802 61.293 62.100 -0.010 0.000 1.012 198 T CB 1.695 70.531 68.868 -0.052 0.000 1.184 198 T HN -0.096 nan 8.240 nan 0.000 0.522 199 V N 1.603 121.536 119.914 0.031 0.000 2.409 199 V HA 0.572 4.691 4.120 -0.001 0.000 0.291 199 V C -1.217 174.945 176.094 0.113 0.000 1.020 199 V CA -0.699 61.603 62.300 0.003 0.000 0.848 199 V CB 1.241 33.036 31.823 -0.046 0.000 0.990 199 V HN 0.895 nan 8.190 nan 0.000 0.430 200 W N 6.089 127.246 121.300 -0.238 0.000 2.835 200 W HA 0.353 5.012 4.660 -0.001 0.000 0.326 200 W C 0.302 176.700 176.519 -0.201 0.000 1.024 200 W CA -0.451 56.758 57.345 -0.227 0.000 1.267 200 W CB 0.834 30.208 29.460 -0.144 0.000 1.267 200 W HN 0.898 nan 8.180 nan 0.000 0.412 201 H N 1.806 120.353 119.070 -0.871 0.000 3.080 201 H HA -0.188 4.367 4.556 -0.001 0.000 0.254 201 H C 1.239 176.109 175.328 -0.763 0.000 1.179 201 H CA 2.047 57.597 56.048 -0.830 0.000 1.144 201 H CB -1.574 27.893 29.762 -0.492 0.000 1.261 201 H HN 0.475 nan 8.280 nan 0.000 0.333 202 T N -2.928 111.139 114.554 -0.812 0.000 3.043 202 T HA 0.532 4.881 4.350 -0.001 0.000 0.272 202 T C 1.010 175.271 174.700 -0.731 0.000 0.990 202 T CA 0.472 62.233 62.100 -0.565 0.000 0.897 202 T CB 1.870 70.587 68.868 -0.251 0.000 1.111 202 T HN 0.668 nan 8.240 nan 0.000 0.529 203 G N 0.524 108.584 108.800 -1.234 0.000 2.342 203 G HA2 0.577 4.537 3.960 -0.001 0.000 0.297 203 G HA3 0.577 4.537 3.960 -0.001 0.000 0.297 203 G C -1.317 173.327 174.900 -0.426 0.000 1.313 203 G CA -0.429 44.269 45.100 -0.671 0.000 0.830 203 G HN 0.497 nan 8.290 nan 0.000 0.506 204 A N -0.530 122.342 122.820 0.086 0.000 2.445 204 A HA 0.632 4.951 4.320 -0.001 0.000 0.242 204 A C 0.284 177.940 177.584 0.120 0.000 1.075 204 A CA 0.072 52.248 52.037 0.231 0.000 0.777 204 A CB 0.018 19.139 19.000 0.201 0.000 1.013 204 A HN 0.679 nan 8.150 nan 0.000 0.493 205 N N -0.385 118.429 118.700 0.190 0.000 2.314 205 N HA 0.615 5.354 4.740 -0.001 0.000 0.304 205 N C -0.552 175.072 175.510 0.190 0.000 1.073 205 N CA -0.291 52.876 53.050 0.195 0.000 0.822 205 N CB 2.008 40.663 38.487 0.281 0.000 1.280 205 N HN 0.866 nan 8.380 nan 0.000 0.489 206 A N 1.357 124.270 122.820 0.153 0.000 2.337 206 A HA 0.645 4.964 4.320 -0.001 0.000 0.331 206 A C -0.743 176.879 177.584 0.064 0.000 1.137 206 A CA -0.556 51.545 52.037 0.106 0.000 0.807 206 A CB 0.495 19.531 19.000 0.060 0.000 1.250 206 A HN 0.508 nan 8.150 nan 0.000 0.468 207 L N 1.303 122.511 121.223 -0.025 0.000 2.439 207 L HA 0.425 4.764 4.340 -0.001 0.000 0.269 207 L C 1.176 177.771 176.870 -0.459 0.000 1.179 207 L CA 0.612 55.232 54.840 -0.367 0.000 0.828 207 L CB 0.418 42.321 42.059 -0.259 0.000 1.106 207 L HN 0.788 nan 8.230 nan 0.000 0.467 208 A N 1.645 123.945 122.820 -0.866 0.000 2.520 208 A HA 0.286 4.605 4.320 -0.001 0.000 0.245 208 A C 1.131 178.594 177.584 -0.201 0.000 1.072 208 A CA 0.444 52.275 52.037 -0.343 0.000 0.761 208 A CB -0.022 18.885 19.000 -0.155 0.000 1.004 208 A HN 0.906 nan 8.150 nan 0.000 0.499 209 S N 1.437 117.089 115.700 -0.081 0.000 2.478 209 S HA 0.021 4.491 4.470 -0.001 0.000 0.222 209 S C 0.721 175.318 174.600 -0.006 0.000 1.008 209 S CA 0.805 58.983 58.200 -0.037 0.000 0.928 209 S CB -0.223 62.969 63.200 -0.013 0.000 0.781 209 S HN 0.642 nan 8.310 nan 0.000 0.518 210 T N 3.448 118.005 114.554 0.006 0.000 2.749 210 T HA 0.660 5.009 4.350 -0.001 0.000 0.295 210 T C 0.232 174.962 174.700 0.050 0.000 0.936 210 T CA -0.212 61.906 62.100 0.029 0.000 1.060 210 T CB 1.063 69.952 68.868 0.035 0.000 0.904 210 T HN 0.507 nan 8.240 nan 0.000 0.500 211 A N 2.515 125.369 122.820 0.056 0.000 2.445 211 A HA 0.584 4.904 4.320 -0.001 0.000 0.242 211 A C 1.572 179.197 177.584 0.068 0.000 1.075 211 A CA 0.226 52.312 52.037 0.082 0.000 0.777 211 A CB -0.518 18.530 19.000 0.080 0.000 1.013 211 A HN 1.492 nan 8.150 nan 0.000 0.493 212 G N 1.250 110.090 108.800 0.067 0.000 2.199 212 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 212 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 212 G C -0.132 174.772 174.900 0.006 0.000 0.982 212 G CA 0.427 45.533 45.100 0.011 0.000 0.632 212 G HN 0.826 nan 8.290 nan 0.000 0.529 213 D N 2.065 122.503 120.400 0.063 0.000 2.210 213 D HA 0.526 5.166 4.640 -0.001 0.000 0.249 213 D C -1.692 174.670 176.300 0.103 0.000 1.078 213 D CA -1.350 52.697 54.000 0.077 0.000 0.875 213 D CB 1.788 42.650 40.800 0.104 0.000 1.175 213 D HN 0.180 nan 8.370 nan 0.000 0.440 214 P HA 0.199 nan 4.420 nan 0.000 0.274 214 P C -1.086 176.166 177.300 -0.080 0.000 1.237 214 P CA -0.258 62.736 63.100 -0.176 0.000 0.793 214 P CB 0.540 32.111 31.700 -0.215 0.000 0.977 215 Y N -1.672 118.351 120.300 -0.462 0.000 2.656 215 Y HA 0.736 5.285 4.550 -0.001 0.000 0.334 215 Y C -1.795 173.716 175.900 -0.649 0.000 1.179 215 Y CA -1.500 56.405 58.100 -0.324 0.000 1.050 215 Y CB 0.726 39.187 38.460 0.002 0.000 1.308 215 Y HN 0.112 nan 8.280 nan 0.000 0.456 216 F N 1.636 121.695 119.950 0.182 0.000 2.578 216 F HA 0.752 5.278 4.527 -0.001 0.000 0.311 216 F C -0.832 175.241 175.800 0.455 0.000 1.094 216 F CA -1.092 56.977 58.000 0.116 0.000 0.923 216 F CB 2.280 41.152 39.000 -0.214 0.000 1.230 216 F HN 0.390 nan 8.300 nan 0.000 0.450 217 I N 2.415 123.404 120.570 0.698 0.000 2.439 217 I HA 0.567 4.736 4.170 -0.001 0.000 0.285 217 I C -0.338 176.005 176.117 0.376 0.000 1.021 217 I CA -0.886 60.757 61.300 0.572 0.000 1.091 217 I CB 1.716 40.046 38.000 0.549 0.000 1.242 217 I HN 0.747 nan 8.210 nan 0.000 0.439 218 A N 4.660 127.452 122.820 -0.047 0.000 2.371 218 A HA 0.264 4.584 4.320 -0.001 0.000 0.257 218 A C 0.252 177.799 177.584 -0.062 0.000 1.089 218 A CA -0.307 51.339 52.037 -0.651 0.000 0.794 218 A CB 0.225 18.218 19.000 -1.678 0.000 1.029 218 A HN 0.759 nan 8.150 nan 0.000 0.488 219 N N 0.772 119.450 118.700 -0.037 0.000 2.332 219 N HA 0.207 4.947 4.740 -0.001 0.000 0.274 219 N C 1.225 176.756 175.510 0.034 0.000 1.351 219 N CA 1.944 55.063 53.050 0.115 0.000 0.875 219 N CB -0.140 38.422 38.487 0.125 0.000 1.140 219 N HN 1.438 nan 8.380 nan 0.000 0.489 220 G N 2.621 111.452 108.800 0.050 0.000 2.176 220 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 220 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 220 G C 0.567 175.325 174.900 -0.236 0.000 0.979 220 G CA 0.317 45.339 45.100 -0.129 0.000 0.641 220 G HN 0.653 nan 8.290 nan 0.000 0.530 221 W N 1.015 122.308 121.300 -0.012 0.000 3.220 221 W HA 0.533 5.192 4.660 -0.001 0.000 0.328 221 W C 1.697 178.236 176.519 0.034 0.000 1.205 221 W CA 0.029 57.356 57.345 -0.031 0.000 1.773 221 W CB 0.472 29.862 29.460 -0.116 0.000 1.086 221 W HN 0.491 nan 8.180 nan 0.000 0.622 222 G N 1.372 110.341 108.800 0.282 0.000 2.543 222 G HA2 0.387 4.346 3.960 -0.001 0.000 0.290 222 G HA3 0.387 4.346 3.960 -0.001 0.000 0.290 222 G C -2.353 172.637 174.900 0.150 0.000 1.310 222 G CA -1.107 44.146 45.100 0.255 0.000 1.025 222 G HN -0.333 nan 8.290 nan 0.000 0.502 223 P HA 0.259 nan 4.420 nan 0.000 0.271 223 P C -0.946 176.346 177.300 -0.013 0.000 1.216 223 P CA 0.135 63.245 63.100 0.017 0.000 0.776 223 P CB 1.147 32.886 31.700 0.065 0.000 0.881 224 K N 1.811 122.100 120.400 -0.185 0.000 2.435 224 K HA 0.564 4.883 4.320 -0.001 0.000 0.251 224 K C -1.122 175.272 176.600 -0.343 0.000 0.954 224 K CA -0.595 55.643 56.287 -0.083 0.000 0.820 224 K CB 1.894 34.431 32.500 0.063 0.000 1.292 224 K HN 0.358 nan 8.250 nan 0.000 0.436 225 Y N 0.930 121.297 120.300 0.110 0.000 2.406 225 Y HA 0.395 4.944 4.550 -0.001 0.000 0.340 225 Y C -0.838 175.084 175.900 0.036 0.000 0.975 225 Y CA -1.058 57.100 58.100 0.095 0.000 1.056 225 Y CB 1.543 40.022 38.460 0.033 0.000 1.210 225 Y HN 0.345 nan 8.280 nan 0.000 0.448 226 L N 4.686 125.964 121.223 0.092 0.000 2.272 226 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 226 L C -0.622 176.210 176.870 -0.064 0.000 1.032 226 L CA -0.185 54.541 54.840 -0.191 0.000 0.810 226 L CB 0.572 42.173 42.059 -0.763 0.000 1.205 226 L HN 0.687 nan 8.230 nan 0.000 0.422 227 N N 2.773 121.460 118.700 -0.021 0.000 2.400 227 N HA 0.267 5.006 4.740 -0.001 0.000 0.288 227 N C -0.627 174.904 175.510 0.036 0.000 1.024 227 N CA -0.211 52.849 53.050 0.017 0.000 0.894 227 N CB 1.677 40.197 38.487 0.055 0.000 1.173 227 N HN 0.700 nan 8.380 nan 0.000 0.487 228 S N 2.550 118.250 115.700 -0.000 0.000 2.663 228 S HA 0.115 4.584 4.470 -0.001 0.000 0.243 228 S C 1.171 175.656 174.600 -0.192 0.000 1.009 228 S CA -0.373 57.828 58.200 0.001 0.000 0.988 228 S CB 0.436 63.700 63.200 0.106 0.000 0.896 228 S HN 0.624 nan 8.310 nan 0.000 0.502 229 Q N 0.304 119.904 119.800 -0.334 0.000 2.245 229 Q HA 0.027 4.366 4.340 -0.001 0.000 0.201 229 Q C -0.446 175.036 176.000 -0.864 0.000 0.955 229 Q CA 0.961 56.335 55.803 -0.715 0.000 0.870 229 Q CB 0.038 28.100 28.738 -1.126 0.000 0.945 229 Q HN 0.646 nan 8.270 nan 0.000 0.461 230 Y N -0.420 119.819 120.300 -0.102 0.000 2.501 230 Y HA 0.473 5.022 4.550 -0.001 0.000 0.331 230 Y C 0.590 176.374 175.900 -0.192 0.000 0.950 230 Y CA -0.299 57.709 58.100 -0.153 0.000 1.120 230 Y CB 0.716 39.113 38.460 -0.105 0.000 1.154 230 Y HN 0.145 nan 8.280 nan 0.000 0.630 231 G N -0.104 108.575 108.800 -0.202 0.000 2.632 231 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.224 231 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.224 231 G C -1.369 173.409 174.900 -0.204 0.000 1.341 231 G CA -0.986 43.962 45.100 -0.254 0.000 0.880 231 G HN 0.137 nan 8.290 nan 0.000 0.566 232 Y N 1.404 121.670 120.300 -0.056 0.000 2.330 232 Y HA 0.672 5.221 4.550 -0.001 0.000 0.336 232 Y C 0.924 176.698 175.900 -0.210 0.000 1.036 232 Y CA -0.436 57.533 58.100 -0.218 0.000 1.125 232 Y CB 1.834 40.005 38.460 -0.480 0.000 1.194 232 Y HN 0.594 nan 8.280 nan 0.000 0.469 233 Q N 3.377 123.220 119.800 0.071 0.000 2.331 233 Q HA 0.616 4.955 4.340 -0.001 0.000 0.272 233 Q C -1.449 174.563 176.000 0.019 0.000 1.062 233 Q CA -0.687 55.136 55.803 0.034 0.000 0.806 233 Q CB 3.061 31.826 28.738 0.045 0.000 1.312 233 Q HN 0.604 nan 8.270 nan 0.000 0.431 234 I N 2.211 122.800 120.570 0.033 0.000 2.382 234 I HA 0.363 4.532 4.170 -0.001 0.000 0.286 234 I C -0.628 175.500 176.117 0.018 0.000 1.002 234 I CA -0.976 60.354 61.300 0.050 0.000 1.135 234 I CB 1.724 39.810 38.000 0.144 0.000 1.288 234 I HN 0.247 nan 8.210 nan 0.000 0.448 235 V N 5.556 125.490 119.914 0.033 0.000 2.439 235 V HA 0.589 4.708 4.120 -0.001 0.000 0.282 235 V C 0.405 176.522 176.094 0.038 0.000 1.039 235 V CA -0.498 61.785 62.300 -0.028 0.000 0.913 235 V CB 1.481 33.267 31.823 -0.062 0.000 0.983 235 V HN 0.819 nan 8.190 nan 0.000 0.460 236 A N 7.376 130.138 122.820 -0.097 0.000 2.399 236 A HA 0.769 5.088 4.320 -0.001 0.000 0.327 236 A C -2.717 174.687 177.584 -0.299 0.000 1.367 236 A CA -1.711 50.265 52.037 -0.101 0.000 0.842 236 A CB 0.569 19.506 19.000 -0.106 0.000 1.142 236 A HN 0.627 nan 8.150 nan 0.000 0.495 237 P HA 0.228 nan 4.420 nan 0.000 0.268 237 P C -0.077 177.212 177.300 -0.018 0.000 1.205 237 P CA 0.121 63.150 63.100 -0.119 0.000 0.771 237 P CB 0.371 32.084 31.700 0.020 0.000 0.858 238 F N 0.749 120.636 119.950 -0.106 0.000 2.577 238 F HA 0.195 4.721 4.527 -0.001 0.000 0.276 238 F C 0.584 176.392 175.800 0.013 0.000 1.032 238 F CA 0.295 58.157 58.000 -0.231 0.000 1.297 238 F CB 0.114 38.632 39.000 -0.803 0.000 1.061 238 F HN -0.025 nan 8.300 nan 0.000 0.680 239 V N 0.712 120.697 119.914 0.118 0.000 2.686 239 V HA 0.527 4.646 4.120 -0.001 0.000 0.306 239 V C -0.090 175.921 176.094 -0.138 0.000 1.065 239 V CA -0.604 61.700 62.300 0.007 0.000 0.894 239 V CB 1.719 33.386 31.823 -0.261 0.000 1.004 239 V HN 0.264 nan 8.190 nan 0.000 0.424 240 T N 1.261 115.751 114.554 -0.107 0.000 2.807 240 T HA 0.726 5.075 4.350 -0.001 0.000 0.277 240 T C 1.273 175.891 174.700 -0.136 0.000 1.006 240 T CA 0.091 62.114 62.100 -0.129 0.000 1.006 240 T CB 1.957 70.780 68.868 -0.075 0.000 1.274 240 T HN 0.797 nan 8.240 nan 0.000 0.569 241 A N 0.522 123.282 122.820 -0.101 0.000 1.948 241 A HA -0.018 4.302 4.320 -0.001 0.000 0.220 241 A C 2.341 179.911 177.584 -0.024 0.000 1.177 241 A CA 2.559 54.558 52.037 -0.064 0.000 0.636 241 A CB -1.961 17.017 19.000 -0.036 0.000 0.815 241 A HN 0.933 nan 8.150 nan 0.000 0.449 242 T N -0.153 114.391 114.554 -0.017 0.000 2.699 242 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 242 T C 2.027 176.752 174.700 0.043 0.000 1.036 242 T CA 2.116 64.222 62.100 0.008 0.000 1.147 242 T CB -0.230 68.636 68.868 -0.004 0.000 0.862 242 T HN 0.657 nan 8.240 nan 0.000 0.446 243 Q N 0.279 120.114 119.800 0.058 0.000 2.259 243 Q HA 0.418 4.758 4.340 -0.001 0.000 0.201 243 Q C 2.482 178.617 176.000 0.225 0.000 0.938 243 Q CA 0.978 56.891 55.803 0.183 0.000 0.872 243 Q CB -0.419 28.501 28.738 0.304 0.000 0.971 243 Q HN 0.495 nan 8.270 nan 0.000 0.494 244 A N 0.301 123.134 122.820 0.021 0.000 1.930 244 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 244 A C 0.803 178.461 177.584 0.123 0.000 1.175 244 A CA 1.172 53.193 52.037 -0.027 0.000 0.627 244 A CB -0.225 18.563 19.000 -0.353 0.000 0.815 244 A HN 0.411 nan 8.150 nan 0.000 0.443 245 Q N -1.177 118.670 119.800 0.078 0.000 1.795 245 Q HA -0.296 4.043 4.340 -0.001 0.000 0.404 245 Q C 0.787 176.844 176.000 0.094 0.000 0.847 245 Q CA 1.481 57.335 55.803 0.085 0.000 0.799 245 Q CB -1.221 27.580 28.738 0.104 0.000 3.822 245 Q HN 0.843 nan 8.270 nan 0.000 0.742 246 D N 0.397 120.859 120.400 0.104 0.000 2.350 246 D HA -0.108 4.531 4.640 -0.001 0.000 0.216 246 D C 1.494 177.872 176.300 0.129 0.000 0.968 246 D CA 1.729 55.789 54.000 0.099 0.000 0.894 246 D CB -0.405 40.443 40.800 0.080 0.000 0.909 246 D HN 0.658 nan 8.370 nan 0.000 0.520 247 T N -2.022 112.643 114.554 0.185 0.000 3.035 247 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 247 T C 0.963 175.830 174.700 0.278 0.000 1.109 247 T CA 0.463 62.707 62.100 0.240 0.000 1.119 247 T CB -0.561 68.518 68.868 0.352 0.000 0.900 247 T HN 0.137 nan 8.240 nan 0.000 0.503 248 N N 1.435 120.261 118.700 0.209 0.000 2.648 248 N HA -0.177 4.563 4.740 -0.001 0.000 0.265 248 N C -0.697 174.951 175.510 0.230 0.000 1.100 248 N CA 0.967 54.111 53.050 0.156 0.000 0.715 248 N CB -1.972 36.594 38.487 0.131 0.000 0.881 248 N HN 0.967 nan 8.380 nan 0.000 0.548 249 Y N -2.285 118.003 120.300 -0.019 0.000 2.689 249 Y HA 0.765 5.314 4.550 -0.001 0.000 0.333 249 Y C -0.592 175.254 175.900 -0.089 0.000 1.208 249 Y CA -0.440 57.627 58.100 -0.056 0.000 1.055 249 Y CB 0.514 38.929 38.460 -0.075 0.000 1.304 249 Y HN 0.224 nan 8.280 nan 0.000 0.455 250 T N 0.575 115.040 114.554 -0.149 0.000 2.906 250 T HA 0.775 5.124 4.350 -0.001 0.000 0.295 250 T C -1.886 172.754 174.700 -0.099 0.000 1.075 250 T CA -0.667 61.290 62.100 -0.237 0.000 1.005 250 T CB 2.077 70.866 68.868 -0.131 0.000 1.136 250 T HN 1.100 nan 8.240 nan 0.000 0.498 251 L N 1.455 122.616 121.223 -0.103 0.000 2.472 251 L HA 0.839 5.178 4.340 -0.001 0.000 0.260 251 L C -0.859 175.943 176.870 -0.114 0.000 0.963 251 L CA 0.220 55.034 54.840 -0.043 0.000 0.829 251 L CB 2.109 44.215 42.059 0.077 0.000 1.348 251 L HN 1.352 nan 8.230 nan 0.000 0.408 252 S N 0.458 116.029 115.700 -0.215 0.000 2.655 252 S HA 0.760 5.229 4.470 -0.001 0.000 0.266 252 S C -0.828 173.418 174.600 -0.590 0.000 1.149 252 S CA -0.265 57.580 58.200 -0.592 0.000 0.818 252 S CB 1.217 64.206 63.200 -0.352 0.000 1.130 252 S HN 0.917 nan 8.310 nan 0.000 0.476 253 T N -0.628 113.493 114.554 -0.722 0.000 2.925 253 T HA 0.788 5.137 4.350 -0.001 0.000 0.285 253 T C -0.402 174.130 174.700 -0.280 0.000 1.021 253 T CA -0.795 61.085 62.100 -0.368 0.000 1.042 253 T CB 0.602 69.346 68.868 -0.207 0.000 1.037 253 T HN 0.679 nan 8.240 nan 0.000 0.481 254 I N 2.045 122.467 120.570 -0.247 0.000 2.439 254 I HA 0.330 4.499 4.170 -0.001 0.000 0.285 254 I C -0.085 175.901 176.117 -0.218 0.000 1.021 254 I CA -0.793 60.355 61.300 -0.252 0.000 1.091 254 I CB 2.024 39.796 38.000 -0.381 0.000 1.242 254 I HN 0.631 nan 8.210 nan 0.000 0.439 255 S N 7.203 122.807 115.700 -0.160 0.000 2.541 255 S HA 0.727 5.196 4.470 -0.001 0.000 0.283 255 S C -0.327 174.158 174.600 -0.192 0.000 1.196 255 S CA -0.585 57.459 58.200 -0.259 0.000 1.062 255 S CB 1.385 64.498 63.200 -0.146 0.000 1.009 255 S HN 0.455 nan 8.310 nan 0.000 0.502 256 M N 2.219 121.650 119.600 -0.281 0.000 2.457 256 M HA 0.389 4.868 4.480 -0.001 0.000 0.300 256 M C -0.003 176.281 176.300 -0.025 0.000 1.141 256 M CA -0.546 54.692 55.300 -0.104 0.000 0.901 256 M CB 2.345 34.915 32.600 -0.049 0.000 1.687 256 M HN 0.703 nan 8.290 nan 0.000 0.449 257 S N 0.290 115.894 115.700 -0.159 0.000 2.713 257 S HA 0.653 5.122 4.470 -0.001 0.000 0.277 257 S C 0.236 174.892 174.600 0.093 0.000 1.168 257 S CA -0.571 57.526 58.200 -0.171 0.000 0.994 257 S CB 0.911 63.600 63.200 -0.852 0.000 1.054 257 S HN 0.761 nan 8.310 nan 0.000 0.555 258 T N -0.869 113.840 114.554 0.258 0.000 2.813 258 T HA 0.376 4.725 4.350 -0.001 0.000 0.297 258 T C -0.008 174.749 174.700 0.095 0.000 1.036 258 T CA -0.539 61.692 62.100 0.219 0.000 1.044 258 T CB -0.029 69.015 68.868 0.293 0.000 0.993 258 T HN 0.612 nan 8.240 nan 0.000 0.535 259 T N 3.709 118.246 114.554 -0.028 0.000 2.728 259 T HA 0.415 4.764 4.350 -0.001 0.000 0.296 259 T C -2.242 172.264 174.700 -0.323 0.000 0.940 259 T CA -0.870 61.109 62.100 -0.201 0.000 1.013 259 T CB 0.511 69.259 68.868 -0.200 0.000 0.912 259 T HN 0.544 nan 8.240 nan 0.000 0.484 260 P HA 0.055 nan 4.420 nan 0.000 0.267 260 P C 1.036 178.095 177.300 -0.401 0.000 1.200 260 P CA -0.120 62.584 63.100 -0.659 0.000 0.772 260 P CB 0.548 31.588 31.700 -1.100 0.000 0.855 261 S N 0.761 116.284 115.700 -0.296 0.000 2.419 261 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 261 S C 1.491 175.961 174.600 -0.216 0.000 1.019 261 S CA 1.721 59.790 58.200 -0.218 0.000 0.982 261 S CB -1.621 61.488 63.200 -0.152 0.000 0.789 261 S HN 0.632 nan 8.310 nan 0.000 0.490 262 T N -0.754 113.650 114.554 -0.250 0.000 3.085 262 T HA 0.248 4.598 4.350 -0.001 0.000 0.263 262 T C 0.506 175.076 174.700 -0.217 0.000 1.127 262 T CA 0.084 62.056 62.100 -0.213 0.000 1.103 262 T CB -0.437 68.304 68.868 -0.212 0.000 0.921 262 T HN 0.225 nan 8.240 nan 0.000 0.510 263 V N 2.406 122.165 119.914 -0.259 0.000 2.394 263 V HA 0.342 4.461 4.120 -0.001 0.000 0.282 263 V C 0.265 176.238 176.094 -0.202 0.000 1.031 263 V CA -0.854 61.309 62.300 -0.229 0.000 0.881 263 V CB 1.388 33.048 31.823 -0.272 0.000 0.982 263 V HN 0.308 nan 8.190 nan 0.000 0.451 264 T N 4.484 118.939 114.554 -0.165 0.000 2.814 264 T HA 0.239 4.588 4.350 -0.001 0.000 0.297 264 T C 0.173 174.758 174.700 -0.191 0.000 0.956 264 T CA -0.195 61.801 62.100 -0.173 0.000 1.123 264 T CB 0.960 69.735 68.868 -0.156 0.000 0.902 264 T HN 0.396 nan 8.240 nan 0.000 0.528 265 V N 8.346 128.122 119.914 -0.231 0.000 2.458 265 V HA 0.116 4.235 4.120 -0.001 0.000 0.287 265 V C -1.338 174.551 176.094 -0.341 0.000 1.009 265 V CA -1.250 60.891 62.300 -0.264 0.000 1.091 265 V CB -0.273 31.408 31.823 -0.237 0.000 0.960 265 V HN 0.753 nan 8.190 nan 0.000 0.476 266 P HA 0.183 nan 4.420 nan 0.000 0.274 266 P C -0.311 176.493 177.300 -0.825 0.000 1.231 266 P CA -0.223 62.400 63.100 -0.796 0.000 0.790 266 P CB 0.673 31.510 31.700 -1.437 0.000 0.951 267 T N 2.709 116.807 114.554 -0.760 0.000 2.767 267 T HA 0.330 4.679 4.350 -0.001 0.000 0.284 267 T C -0.541 173.676 174.700 -0.805 0.000 0.973 267 T CA 0.020 61.765 62.100 -0.592 0.000 0.996 267 T CB 0.228 68.891 68.868 -0.343 0.000 0.927 267 T HN 0.336 nan 8.240 nan 0.000 0.456 268 W N 1.336 122.274 121.300 -0.603 0.000 2.647 268 W HA 0.668 5.327 4.660 -0.001 0.000 0.353 268 W C 0.372 176.541 176.519 -0.583 0.000 1.080 268 W CA -0.715 56.194 57.345 -0.727 0.000 1.208 268 W CB 1.548 30.434 29.460 -0.956 0.000 1.396 268 W HN 0.490 nan 8.180 nan 0.000 0.573 269 S N 1.768 117.264 115.700 -0.339 0.000 2.562 269 S HA 0.705 5.174 4.470 -0.001 0.000 0.274 269 S C -1.708 172.658 174.600 -0.390 0.000 1.160 269 S CA -0.634 57.487 58.200 -0.132 0.000 0.933 269 S CB 0.132 63.286 63.200 -0.076 0.000 1.100 269 S HN 0.271 nan 8.310 nan 0.000 0.468 270 F N 3.547 123.650 119.950 0.255 0.000 2.588 270 F HA 0.518 5.044 4.527 -0.001 0.000 0.314 270 F C -1.770 174.117 175.800 0.144 0.000 1.069 270 F CA -1.870 56.246 58.000 0.194 0.000 0.931 270 F CB 1.687 40.817 39.000 0.215 0.000 1.260 270 F HN 0.319 nan 8.300 nan 0.000 0.465 271 P HA 0.038 nan 4.420 nan 0.000 0.217 271 P C 0.409 177.815 177.300 0.178 0.000 1.150 271 P CA 0.894 64.110 63.100 0.194 0.000 0.832 271 P CB 0.192 31.990 31.700 0.164 0.000 0.787 272 G N -0.746 108.173 108.800 0.197 0.000 2.410 272 G HA2 0.545 4.504 3.960 -0.001 0.000 0.330 272 G HA3 0.545 4.504 3.960 -0.001 0.000 0.330 272 G C -0.491 174.488 174.900 0.131 0.000 1.142 272 G CA -0.213 44.979 45.100 0.153 0.000 0.902 272 G HN 0.255 nan 8.290 nan 0.000 0.491 273 A N -0.603 122.271 122.820 0.091 0.000 2.507 273 A HA 0.497 4.816 4.320 -0.001 0.000 0.235 273 A C 0.835 178.462 177.584 0.071 0.000 1.070 273 A CA 0.593 52.618 52.037 -0.021 0.000 0.768 273 A CB -0.502 18.480 19.000 -0.028 0.000 1.011 273 A HN 2.039 nan 8.150 nan 0.000 0.502 274 C N -1.131 118.075 119.300 -0.157 0.000 3.291 274 C HA 1.009 5.468 4.460 -0.001 0.000 0.316 274 C C -0.200 174.590 174.990 -0.334 0.000 1.391 274 C CA -0.047 58.835 59.018 -0.226 0.000 1.394 274 C CB 0.935 28.480 27.740 -0.325 0.000 1.744 274 C HN 2.239 nan 8.230 nan 0.000 0.461 275 A N 0.575 123.112 122.820 -0.472 0.000 2.610 275 A HA 0.989 5.308 4.320 -0.001 0.000 0.291 275 A C -1.267 176.124 177.584 -0.322 0.000 1.086 275 A CA -0.382 51.451 52.037 -0.340 0.000 0.677 275 A CB 1.217 20.220 19.000 0.005 0.000 1.278 275 A HN 2.259 nan 8.150 nan 0.000 0.414 276 F N -1.056 118.723 119.950 -0.285 0.000 2.619 276 F HA 0.793 5.319 4.527 -0.001 0.000 0.308 276 F C -0.826 174.847 175.800 -0.212 0.000 1.097 276 F CA -0.667 57.197 58.000 -0.227 0.000 0.953 276 F CB 1.815 40.741 39.000 -0.123 0.000 1.287 276 F HN 0.675 nan 8.300 nan 0.000 0.446 277 Q N 2.806 122.609 119.800 0.005 0.000 2.331 277 Q HA 0.599 4.938 4.340 -0.001 0.000 0.267 277 Q C -1.487 174.519 176.000 0.011 0.000 1.006 277 Q CA -0.977 54.765 55.803 -0.101 0.000 0.818 277 Q CB 2.296 30.929 28.738 -0.175 0.000 1.276 277 Q HN 0.821 nan 8.270 nan 0.000 0.450 278 V N 4.687 124.609 119.914 0.013 0.000 2.585 278 V HA -0.054 4.065 4.120 -0.001 0.000 0.296 278 V C 0.720 176.793 176.094 -0.035 0.000 1.035 278 V CA 0.318 62.632 62.300 0.024 0.000 1.084 278 V CB 1.262 33.098 31.823 0.022 0.000 0.953 278 V HN 0.889 nan 8.190 nan 0.000 0.483 279 Q N 2.650 122.460 119.800 0.018 0.000 2.387 279 Q HA 0.252 4.591 4.340 -0.001 0.000 0.212 279 Q C 0.632 176.683 176.000 0.085 0.000 0.925 279 Q CA 0.543 56.388 55.803 0.071 0.000 0.901 279 Q CB 0.833 29.675 28.738 0.172 0.000 1.020 279 Q HN 0.873 nan 8.270 nan 0.000 0.545 280 E N -1.071 119.186 120.200 0.095 0.000 2.331 280 E HA 0.469 4.818 4.350 -0.001 0.000 0.275 280 E C -0.553 176.111 176.600 0.107 0.000 0.895 280 E CA 0.025 56.503 56.400 0.130 0.000 0.753 280 E CB 1.599 31.434 29.700 0.225 0.000 1.216 280 E HN 0.208 nan 8.360 nan 0.000 0.434 281 G N 2.776 111.642 108.800 0.111 0.000 2.512 281 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.210 281 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.210 281 G C -1.103 173.828 174.900 0.052 0.000 1.295 281 G CA -0.524 44.634 45.100 0.096 0.000 0.934 281 G HN 0.566 nan 8.290 nan 0.000 0.554 282 R N -0.928 119.592 120.500 0.034 0.000 2.518 282 R HA 0.559 4.898 4.340 -0.001 0.000 0.296 282 R C -1.167 175.125 176.300 -0.013 0.000 1.080 282 R CA -0.691 55.416 56.100 0.012 0.000 0.922 282 R CB 2.302 32.607 30.300 0.009 0.000 1.184 282 R HN 0.506 nan 8.270 nan 0.000 0.445 283 V N 3.707 123.612 119.914 -0.014 0.000 2.487 283 V HA 0.365 4.484 4.120 -0.001 0.000 0.298 283 V C -0.022 176.027 176.094 -0.075 0.000 1.028 283 V CA -0.888 61.388 62.300 -0.040 0.000 0.860 283 V CB 2.210 34.040 31.823 0.012 0.000 0.991 283 V HN 0.420 nan 8.190 nan 0.000 0.427 284 V N 5.526 125.263 119.914 -0.295 0.000 2.439 284 V HA 0.501 4.620 4.120 -0.001 0.000 0.282 284 V C -0.048 175.960 176.094 -0.142 0.000 1.039 284 V CA -0.374 61.721 62.300 -0.342 0.000 0.913 284 V CB 1.749 33.089 31.823 -0.805 0.000 0.983 284 V HN 0.601 nan 8.190 nan 0.000 0.460 285 V N 5.234 125.175 119.914 0.045 0.000 2.680 285 V HA 0.594 4.713 4.120 -0.001 0.000 0.309 285 V C -0.611 175.581 176.094 0.163 0.000 1.052 285 V CA -0.335 62.086 62.300 0.201 0.000 0.908 285 V CB 1.975 33.954 31.823 0.260 0.000 1.001 285 V HN 1.004 nan 8.190 nan 0.000 0.431 286 Q N 5.520 125.462 119.800 0.236 0.000 2.290 286 Q HA 0.632 4.971 4.340 -0.001 0.000 0.269 286 Q C -1.815 174.341 176.000 0.260 0.000 1.016 286 Q CA -0.499 55.431 55.803 0.211 0.000 0.754 286 Q CB 1.757 30.610 28.738 0.192 0.000 1.247 286 Q HN 0.785 nan 8.270 nan 0.000 0.451 287 I N 3.638 124.347 120.570 0.232 0.000 2.436 287 I HA 0.573 4.742 4.170 -0.001 0.000 0.289 287 I C 0.923 177.221 176.117 0.301 0.000 1.010 287 I CA -0.490 60.959 61.300 0.247 0.000 1.098 287 I CB 1.684 39.749 38.000 0.108 0.000 1.266 287 I HN 0.953 nan 8.210 nan 0.000 0.434 288 G N 5.492 114.449 108.800 0.262 0.000 2.634 288 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.309 288 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.309 288 G C 0.317 175.322 174.900 0.174 0.000 1.265 288 G CA 0.818 46.056 45.100 0.229 0.000 0.998 288 G HN 0.909 nan 8.290 nan 0.000 0.551 289 D N -0.133 120.327 120.400 0.099 0.000 2.358 289 D HA 0.323 4.962 4.640 -0.001 0.000 0.224 289 D C 0.339 176.599 176.300 -0.066 0.000 1.123 289 D CA -0.171 53.821 54.000 -0.012 0.000 0.833 289 D CB -0.278 40.472 40.800 -0.083 0.000 0.946 289 D HN 0.491 nan 8.370 nan 0.000 0.505 290 Y N 1.162 121.503 120.300 0.068 0.000 2.316 290 Y HA 0.509 5.058 4.550 -0.001 0.000 0.324 290 Y C 1.183 177.122 175.900 0.064 0.000 1.267 290 Y CA -1.144 56.996 58.100 0.066 0.000 1.311 290 Y CB 0.850 39.354 38.460 0.072 0.000 1.267 290 Y HN -0.004 nan 8.280 nan 0.000 0.516 291 A N 1.559 124.513 122.820 0.223 0.000 2.462 291 A HA 0.533 4.852 4.320 -0.001 0.000 0.243 291 A C 0.110 177.781 177.584 0.144 0.000 1.076 291 A CA -0.235 51.890 52.037 0.146 0.000 0.773 291 A CB -0.450 18.618 19.000 0.114 0.000 1.010 291 A HN 0.872 nan 8.150 nan 0.000 0.493 292 A N 2.273 125.165 122.820 0.119 0.000 2.511 292 A HA 0.522 4.841 4.320 -0.001 0.000 0.242 292 A C 0.535 178.165 177.584 0.076 0.000 1.069 292 A CA 0.586 52.688 52.037 0.108 0.000 0.763 292 A CB -0.252 18.820 19.000 0.120 0.000 1.001 292 A HN 0.934 nan 8.150 nan 0.000 0.498 293 T N 1.918 116.503 114.554 0.051 0.000 2.886 293 T HA 0.406 4.755 4.350 -0.001 0.000 0.292 293 T C -0.609 174.090 174.700 -0.001 0.000 1.012 293 T CA -0.528 61.588 62.100 0.027 0.000 0.982 293 T CB 1.518 70.400 68.868 0.022 0.000 1.018 293 T HN 0.746 nan 8.240 nan 0.000 0.451 294 E N 2.338 122.535 120.200 -0.006 0.000 2.200 294 E HA 0.466 4.816 4.350 -0.001 0.000 0.283 294 E C -1.177 175.416 176.600 -0.011 0.000 1.015 294 E CA -0.653 55.733 56.400 -0.023 0.000 0.819 294 E CB 0.543 30.233 29.700 -0.017 0.000 1.081 294 E HN 0.279 nan 8.360 nan 0.000 0.397 295 L N 3.358 124.579 121.223 -0.005 0.000 2.325 295 L HA 0.579 4.918 4.340 -0.001 0.000 0.278 295 L C 0.609 177.479 176.870 0.001 0.000 1.023 295 L CA -0.071 54.765 54.840 -0.007 0.000 0.811 295 L CB 1.900 43.961 42.059 0.003 0.000 1.249 295 L HN 0.666 nan 8.230 nan 0.000 0.431 296 G N -0.216 108.577 108.800 -0.012 0.000 3.107 296 G HA2 0.531 4.490 3.960 -0.001 0.000 0.232 296 G HA3 0.531 4.490 3.960 -0.001 0.000 0.232 296 G C -0.830 174.048 174.900 -0.037 0.000 1.339 296 G CA -0.377 44.721 45.100 -0.003 0.000 1.033 296 G HN 0.617 nan 8.290 nan 0.000 0.567 297 S N -1.079 114.606 115.700 -0.024 0.000 2.537 297 S HA 0.402 4.871 4.470 -0.001 0.000 0.286 297 S C 1.407 175.821 174.600 -0.309 0.000 1.299 297 S CA 0.720 58.864 58.200 -0.092 0.000 1.067 297 S CB 0.731 63.923 63.200 -0.013 0.000 0.864 297 S HN 2.487 nan 8.310 nan 0.000 0.494 298 G N 2.072 110.565 108.800 -0.511 0.000 2.205 298 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.261 298 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.261 298 G C -0.242 174.264 174.900 -0.657 0.000 0.980 298 G CA 0.243 44.714 45.100 -1.047 0.000 0.632 298 G HN 0.782 nan 8.290 nan 0.000 0.533 299 D N 0.124 120.307 120.400 -0.363 0.000 2.372 299 D HA 0.495 5.135 4.640 -0.001 0.000 0.243 299 D C 0.447 176.541 176.300 -0.344 0.000 1.121 299 D CA 0.202 54.031 54.000 -0.285 0.000 0.898 299 D CB 1.810 42.516 40.800 -0.157 0.000 1.202 299 D HN 0.210 nan 8.370 nan 0.000 0.428 300 V N 0.767 120.454 119.914 -0.377 0.000 2.604 300 V HA 0.680 4.799 4.120 -0.001 0.000 0.305 300 V C -0.106 175.693 176.094 -0.492 0.000 1.043 300 V CA -0.901 61.140 62.300 -0.431 0.000 0.888 300 V CB 1.795 33.399 31.823 -0.366 0.000 0.995 300 V HN 0.682 nan 8.190 nan 0.000 0.429 301 A N 4.132 126.484 122.820 -0.780 0.000 2.342 301 A HA 0.880 5.199 4.320 -0.001 0.000 0.323 301 A C -1.329 175.837 177.584 -0.696 0.000 1.125 301 A CA -0.404 51.148 52.037 -0.808 0.000 0.785 301 A CB 1.065 19.376 19.000 -1.148 0.000 1.221 301 A HN 0.809 nan 8.150 nan 0.000 0.463 302 F N 2.588 122.042 119.950 -0.826 0.000 2.507 302 F HA 0.752 5.278 4.527 -0.001 0.000 0.325 302 F C -1.239 174.265 175.800 -0.494 0.000 1.116 302 F CA -1.052 56.526 58.000 -0.703 0.000 0.930 302 F CB 1.414 39.776 39.000 -1.063 0.000 1.146 302 F HN 0.356 nan 8.300 nan 0.000 0.447 303 I N 7.948 127.770 120.570 -1.247 0.000 2.439 303 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 303 I C -2.428 173.133 176.117 -0.926 0.000 1.021 303 I CA -2.218 58.571 61.300 -0.852 0.000 1.091 303 I CB 1.611 39.163 38.000 -0.746 0.000 1.242 303 I HN 0.414 nan 8.210 nan 0.000 0.439 304 P HA 0.144 nan 4.420 nan 0.000 0.269 304 P C 0.343 177.599 177.300 -0.075 0.000 1.215 304 P CA -0.288 62.680 63.100 -0.220 0.000 0.780 304 P CB 0.540 32.268 31.700 0.047 0.000 0.898 305 G N 0.915 109.721 108.800 0.011 0.000 2.414 305 G HA2 0.309 4.268 3.960 -0.001 0.000 0.236 305 G HA3 0.309 4.268 3.960 -0.001 0.000 0.236 305 G C 1.045 176.014 174.900 0.116 0.000 1.293 305 G CA 0.263 45.421 45.100 0.097 0.000 0.869 305 G HN 0.870 nan 8.290 nan 0.000 0.556 306 G N -0.196 108.693 108.800 0.149 0.000 2.184 306 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.264 306 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.264 306 G C 0.336 175.310 174.900 0.124 0.000 0.975 306 G CA 0.444 45.617 45.100 0.122 0.000 0.642 306 G HN 1.270 nan 8.290 nan 0.000 0.536 307 V N 1.450 121.455 119.914 0.153 0.000 2.439 307 V HA 0.388 4.508 4.120 -0.001 0.000 0.282 307 V C 0.676 176.924 176.094 0.257 0.000 1.039 307 V CA -0.709 61.692 62.300 0.168 0.000 0.913 307 V CB 1.588 33.497 31.823 0.144 0.000 0.983 307 V HN 0.405 nan 8.190 nan 0.000 0.460 308 E N 4.479 124.799 120.200 0.201 0.000 2.373 308 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 308 E C -0.894 175.910 176.600 0.340 0.000 1.032 308 E CA 0.064 56.578 56.400 0.191 0.000 0.889 308 E CB 0.863 30.601 29.700 0.064 0.000 0.984 308 E HN 0.572 nan 8.360 nan 0.000 0.425 309 F N -0.695 119.353 119.950 0.162 0.000 2.645 309 F HA 0.647 5.174 4.527 -0.001 0.000 0.310 309 F C -1.195 174.762 175.800 0.261 0.000 1.102 309 F CA -1.269 56.857 58.000 0.209 0.000 0.952 309 F CB 1.341 40.484 39.000 0.238 0.000 1.326 309 F HN 0.085 nan 8.300 nan 0.000 0.456 310 K N 1.623 122.229 120.400 0.343 0.000 2.422 310 K HA 0.604 4.923 4.320 -0.001 0.000 0.251 310 K C -1.997 174.854 176.600 0.417 0.000 0.933 310 K CA -0.932 55.484 56.287 0.215 0.000 0.798 310 K CB 2.832 35.390 32.500 0.096 0.000 1.238 310 K HN 0.805 nan 8.250 nan 0.000 0.428 311 Y N -0.116 120.348 120.300 0.273 0.000 2.571 311 Y HA 0.700 5.249 4.550 -0.001 0.000 0.341 311 Y C -1.470 174.546 175.900 0.193 0.000 1.076 311 Y CA -1.353 56.861 58.100 0.189 0.000 1.029 311 Y CB 1.136 39.694 38.460 0.163 0.000 1.308 311 Y HN 0.646 nan 8.280 nan 0.000 0.461 312 Y N -0.776 119.569 120.300 0.075 0.000 2.656 312 Y HA 0.703 5.252 4.550 -0.001 0.000 0.334 312 Y C -1.374 174.564 175.900 0.063 0.000 1.179 312 Y CA -1.474 56.611 58.100 -0.024 0.000 1.050 312 Y CB 1.275 39.685 38.460 -0.084 0.000 1.308 312 Y HN 0.780 nan 8.280 nan 0.000 0.456 313 S N 0.940 116.754 115.700 0.190 0.000 2.457 313 S HA 0.248 4.717 4.470 -0.001 0.000 0.289 313 S C 0.505 175.206 174.600 0.168 0.000 1.163 313 S CA -0.277 57.984 58.200 0.101 0.000 1.078 313 S CB 1.158 64.408 63.200 0.083 0.000 0.987 313 S HN 0.830 nan 8.310 nan 0.000 0.482 314 E N 4.447 124.689 120.200 0.070 0.000 2.170 314 E HA 0.293 4.642 4.350 -0.001 0.000 0.191 314 E C 0.722 177.306 176.600 -0.026 0.000 0.981 314 E CA 0.664 57.107 56.400 0.071 0.000 0.830 314 E CB -0.046 29.673 29.700 0.033 0.000 0.775 314 E HN 0.754 nan 8.360 nan 0.000 0.470 315 A N -0.385 122.434 122.820 -0.003 0.000 2.366 315 A HA 0.125 4.444 4.320 -0.001 0.000 0.249 315 A C 0.089 177.720 177.584 0.078 0.000 1.084 315 A CA -0.229 51.803 52.037 -0.008 0.000 0.794 315 A CB -0.087 18.962 19.000 0.081 0.000 1.034 315 A HN 0.316 nan 8.150 nan 0.000 0.491 316 Y N -0.205 120.230 120.300 0.224 0.000 2.421 316 Y HA 0.056 4.606 4.550 -0.001 0.000 0.292 316 Y C 0.433 176.597 175.900 0.441 0.000 1.136 316 Y CA 1.491 59.766 58.100 0.292 0.000 1.255 316 Y CB -0.212 38.398 38.460 0.250 0.000 0.991 316 Y HN 0.513 nan 8.280 nan 0.000 0.552 317 F N -0.669 119.490 119.950 0.348 0.000 2.588 317 F HA 0.588 5.114 4.527 -0.001 0.000 0.318 317 F C -0.810 175.108 175.800 0.197 0.000 1.155 317 F CA -0.970 57.220 58.000 0.318 0.000 0.967 317 F CB 1.230 40.370 39.000 0.233 0.000 1.236 317 F HN -0.405 nan 8.300 nan 0.000 0.455 318 S N 5.014 120.525 115.700 -0.316 0.000 2.570 318 S HA 0.622 5.091 4.470 -0.001 0.000 0.286 318 S C -1.564 172.746 174.600 -0.483 0.000 1.099 318 S CA -0.950 57.117 58.200 -0.222 0.000 0.913 318 S CB 2.225 65.366 63.200 -0.099 0.000 1.085 318 S HN 0.655 nan 8.310 nan 0.000 0.480 319 K N 1.718 121.998 120.400 -0.199 0.000 2.482 319 K HA 0.672 4.991 4.320 -0.001 0.000 0.251 319 K C -1.314 175.238 176.600 -0.080 0.000 0.936 319 K CA -0.663 55.533 56.287 -0.150 0.000 0.791 319 K CB 1.441 33.965 32.500 0.039 0.000 1.213 319 K HN 0.550 nan 8.250 nan 0.000 0.428 320 V N 1.662 121.493 119.914 -0.139 0.000 2.914 320 V HA 0.629 4.748 4.120 -0.001 0.000 0.314 320 V C -1.212 174.813 176.094 -0.116 0.000 1.084 320 V CA -1.180 61.056 62.300 -0.107 0.000 0.963 320 V CB 1.640 33.341 31.823 -0.203 0.000 1.025 320 V HN 0.728 nan 8.190 nan 0.000 0.432 321 L N 3.981 125.138 121.223 -0.111 0.000 2.276 321 L HA 0.684 5.024 4.340 -0.001 0.000 0.286 321 L C -0.865 175.966 176.870 -0.066 0.000 1.061 321 L CA -0.096 54.627 54.840 -0.196 0.000 0.807 321 L CB 0.788 42.618 42.059 -0.381 0.000 1.177 321 L HN 0.803 nan 8.230 nan 0.000 0.429 322 F N 5.736 125.535 119.950 -0.251 0.000 2.507 322 F HA 0.685 5.212 4.527 -0.001 0.000 0.325 322 F C -1.269 174.373 175.800 -0.263 0.000 1.116 322 F CA -0.669 57.189 58.000 -0.237 0.000 0.930 322 F CB 1.761 40.581 39.000 -0.300 0.000 1.146 322 F HN 0.326 nan 8.300 nan 0.000 0.447 323 V N 5.249 124.497 119.914 -1.109 0.000 2.735 323 V HA 0.804 4.923 4.120 -0.001 0.000 0.310 323 V C -1.417 173.908 176.094 -1.283 0.000 1.061 323 V CA -0.132 61.579 62.300 -0.982 0.000 0.913 323 V CB 2.008 33.268 31.823 -0.938 0.000 1.005 323 V HN 0.916 nan 8.190 nan 0.000 0.428 324 S N 4.148 119.419 115.700 -0.714 0.000 2.548 324 S HA 0.554 5.023 4.470 -0.001 0.000 0.276 324 S C -0.716 173.853 174.600 -0.052 0.000 1.129 324 S CA -0.167 57.801 58.200 -0.387 0.000 0.931 324 S CB 1.865 64.945 63.200 -0.200 0.000 1.068 324 S HN 1.279 nan 8.310 nan 0.000 0.480 325 S N 3.232 119.014 115.700 0.137 0.000 2.523 325 S HA 0.713 5.183 4.470 -0.001 0.000 0.275 325 S C 0.532 175.214 174.600 0.136 0.000 1.281 325 S CA 0.912 59.241 58.200 0.215 0.000 1.050 325 S CB -0.350 63.015 63.200 0.275 0.000 0.937 325 S HN 2.120 nan 8.310 nan 0.000 0.492 326 G N 2.832 111.710 108.800 0.130 0.000 2.541 326 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 326 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 326 G C 0.306 175.236 174.900 0.051 0.000 1.286 326 G CA -0.030 45.126 45.100 0.094 0.000 0.894 326 G HN 1.539 nan 8.290 nan 0.000 0.575 327 S N -1.681 114.042 115.700 0.038 0.000 2.535 327 S HA 0.315 4.784 4.470 -0.001 0.000 0.214 327 S C 0.459 175.052 174.600 -0.012 0.000 0.980 327 S CA 1.049 59.250 58.200 0.002 0.000 0.907 327 S CB 0.498 63.704 63.200 0.010 0.000 0.790 327 S HN 0.551 nan 8.310 nan 0.000 0.510 328 D N 1.719 122.127 120.400 0.012 0.000 2.945 328 D HA 0.297 4.936 4.640 -0.001 0.000 0.366 328 D C 0.559 176.834 176.300 -0.042 0.000 1.352 328 D CA -0.130 53.879 54.000 0.015 0.000 0.810 328 D CB 0.871 41.723 40.800 0.087 0.000 1.170 328 D HN 0.445 nan 8.370 nan 0.000 0.461 329 G N 0.430 109.099 108.800 -0.218 0.000 2.516 329 G HA2 0.137 4.096 3.960 -0.001 0.000 0.276 329 G HA3 0.137 4.096 3.960 -0.001 0.000 0.276 329 G C 1.175 175.493 174.900 -0.970 0.000 1.390 329 G CA -0.431 44.253 45.100 -0.694 0.000 1.050 329 G HN 0.185 nan 8.290 nan 0.000 0.519 330 L N 0.257 120.701 121.223 -1.298 0.000 2.013 330 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 330 L C 2.630 179.043 176.870 -0.763 0.000 1.073 330 L CA 3.102 57.312 54.840 -1.049 0.000 0.753 330 L CB -0.665 40.805 42.059 -0.981 0.000 0.890 330 L HN 0.708 nan 8.230 nan 0.000 0.432 331 D N -1.514 118.443 120.400 -0.738 0.000 2.117 331 D HA -0.282 4.357 4.640 -0.001 0.000 0.197 331 D C 2.039 178.146 176.300 -0.321 0.000 0.987 331 D CA 1.464 55.148 54.000 -0.528 0.000 0.829 331 D CB -0.643 39.914 40.800 -0.405 0.000 0.961 331 D HN 0.466 nan 8.370 nan 0.000 0.460 332 Q N 0.543 120.189 119.800 -0.256 0.000 2.167 332 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 332 Q C 1.910 177.823 176.000 -0.146 0.000 0.970 332 Q CA 1.290 56.978 55.803 -0.192 0.000 0.855 332 Q CB -0.527 28.127 28.738 -0.140 0.000 0.911 332 Q HN 0.345 nan 8.270 nan 0.000 0.438 333 N N -0.297 118.323 118.700 -0.134 0.000 2.084 333 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 333 N C 1.675 177.189 175.510 0.007 0.000 1.030 333 N CA 1.348 54.398 53.050 0.001 0.000 0.849 333 N CB -0.121 38.433 38.487 0.113 0.000 1.012 333 N HN 0.360 nan 8.380 nan 0.000 0.423 334 L N 0.509 121.682 121.223 -0.084 0.000 2.083 334 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 334 L C 2.536 179.383 176.870 -0.039 0.000 1.083 334 L CA 0.682 55.509 54.840 -0.022 0.000 0.752 334 L CB -0.428 41.576 42.059 -0.093 0.000 0.899 334 L HN -0.011 nan 8.230 nan 0.000 0.433 335 V N 0.357 120.192 119.914 -0.131 0.000 2.295 335 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 335 V C 2.019 178.025 176.094 -0.146 0.000 1.049 335 V CA 2.280 64.448 62.300 -0.219 0.000 1.024 335 V CB -0.763 30.772 31.823 -0.479 0.000 0.648 335 V HN 0.530 nan 8.190 nan 0.000 0.447 336 N N 0.205 118.840 118.700 -0.108 0.000 2.205 336 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 336 N C 1.620 177.134 175.510 0.006 0.000 1.015 336 N CA 1.091 54.113 53.050 -0.046 0.000 0.862 336 N CB -0.248 38.227 38.487 -0.019 0.000 0.986 336 N HN 0.545 nan 8.380 nan 0.000 0.429 337 G N -0.475 108.342 108.800 0.028 0.000 3.042 337 G HA2 0.268 4.228 3.960 -0.001 0.000 0.212 337 G HA3 0.268 4.228 3.960 -0.001 0.000 0.212 337 G C 0.472 175.389 174.900 0.028 0.000 1.166 337 G CA -0.011 45.114 45.100 0.041 0.000 0.767 337 G HN 0.291 nan 8.290 nan 0.000 0.546 338 G N -0.036 108.789 108.800 0.041 0.000 3.039 338 G HA2 0.658 4.617 3.960 -0.001 0.000 0.159 338 G HA3 0.658 4.617 3.960 -0.001 0.000 0.159 338 G C -0.674 174.294 174.900 0.113 0.000 1.284 338 G CA -0.513 44.627 45.100 0.067 0.000 0.996 338 G HN 0.416 nan 8.290 nan 0.000 0.592 339 E N -0.829 119.475 120.200 0.172 0.000 2.412 339 E HA 0.370 4.719 4.350 -0.001 0.000 0.279 339 E C -1.335 175.420 176.600 0.258 0.000 0.984 339 E CA -0.779 55.742 56.400 0.201 0.000 0.788 339 E CB 1.783 31.568 29.700 0.142 0.000 1.277 339 E HN 0.366 nan 8.360 nan 0.000 0.455 340 E N 1.288 121.600 120.200 0.187 0.000 2.413 340 E HA 0.024 4.374 4.350 -0.001 0.000 0.263 340 E C -1.138 175.534 176.600 0.119 0.000 1.015 340 E CA 0.189 56.567 56.400 -0.037 0.000 0.916 340 E CB 0.880 30.541 29.700 -0.065 0.000 0.947 340 E HN 0.373 nan 8.360 nan 0.000 0.440 341 W N 2.052 123.218 121.300 -0.223 0.000 3.138 341 W HA 0.137 4.797 4.660 -0.001 0.000 0.331 341 W C 0.057 176.489 176.519 -0.145 0.000 1.166 341 W CA -0.683 56.581 57.345 -0.135 0.000 1.212 341 W CB 1.885 31.293 29.460 -0.088 0.000 1.399 341 W HN 0.581 nan 8.180 nan 0.000 0.514 342 S N 2.134 117.402 115.700 -0.720 0.000 2.577 342 S HA 0.181 4.650 4.470 -0.001 0.000 0.219 342 S C 0.035 174.295 174.600 -0.566 0.000 0.962 342 S CA -0.086 57.792 58.200 -0.536 0.000 0.921 342 S CB 0.408 63.333 63.200 -0.457 0.000 0.789 342 S HN 0.272 nan 8.310 nan 0.000 0.497 343 S N 0.271 115.524 115.700 -0.746 0.000 2.570 343 S HA 0.505 4.974 4.470 -0.001 0.000 0.286 343 S C 0.738 175.332 174.600 -0.009 0.000 1.099 343 S CA -0.285 57.682 58.200 -0.387 0.000 0.913 343 S CB 1.762 64.705 63.200 -0.429 0.000 1.085 343 S HN 0.530 nan 8.310 nan 0.000 0.480 344 V N 1.136 121.028 119.914 -0.036 0.000 3.306 344 V HA 0.311 4.431 4.120 -0.001 0.000 0.264 344 V C 0.681 176.850 176.094 0.125 0.000 1.149 344 V CA 0.554 62.894 62.300 0.066 0.000 1.143 344 V CB -0.434 31.374 31.823 -0.025 0.000 0.767 344 V HN 0.515 nan 8.190 nan 0.000 0.476 345 S N 1.282 117.007 115.700 0.040 0.000 2.578 345 S HA 0.738 5.207 4.470 -0.001 0.000 0.283 345 S C -0.346 174.332 174.600 0.130 0.000 1.195 345 S CA -0.529 57.614 58.200 -0.094 0.000 1.050 345 S CB 1.115 64.170 63.200 -0.242 0.000 1.012 345 S HN 0.527 nan 8.310 nan 0.000 0.511 346 F N 0.740 120.766 119.950 0.128 0.000 2.362 346 F HA 0.703 5.229 4.527 -0.001 0.000 0.311 346 F C -2.533 173.145 175.800 -0.204 0.000 1.161 346 F CA -3.077 54.822 58.000 -0.170 0.000 1.085 346 F CB -1.564 37.237 39.000 -0.331 0.000 1.311 346 F HN 0.237 nan 8.300 nan 0.000 0.524 347 P HA 0.172 nan 4.420 nan 0.000 0.269 347 P C -0.024 177.263 177.300 -0.022 0.000 1.209 347 P CA 0.105 63.130 63.100 -0.124 0.000 0.776 347 P CB 0.841 32.372 31.700 -0.282 0.000 0.876 348 A N 1.874 124.676 122.820 -0.029 0.000 2.119 348 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 348 A C 0.531 178.043 177.584 -0.121 0.000 1.152 348 A CA 1.107 53.104 52.037 -0.067 0.000 0.708 348 A CB -0.350 18.612 19.000 -0.064 0.000 0.805 348 A HN 0.509 nan 8.150 nan 0.000 0.460 349 D N -2.283 118.077 120.400 -0.068 0.000 2.433 349 D HA 0.362 5.002 4.640 -0.001 0.000 0.236 349 D C -0.658 175.656 176.300 0.024 0.000 1.026 349 D CA -0.462 53.492 54.000 -0.077 0.000 0.884 349 D CB 0.893 41.707 40.800 0.023 0.000 1.384 349 D HN 0.380 nan 8.370 nan 0.000 0.477 350 W N 0.000 121.383 121.300 0.138 0.000 2.388 350 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 350 W CA 0.000 57.355 57.345 0.016 0.000 1.226 350 W CB 0.000 29.406 29.460 -0.089 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535