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 2fp4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTASRKHLY VDKNTKVICQ GFTGKQGTFH SQQALEYGTN LVGGTTPGKG DATA SEQUENCE GKTHLGLPVF NTVKEAKEQT GATASVIYVP PPFAAAAINE AIDAEVPLVV DATA SEQUENCE CITEGIPQQD MVRVKHRLLR QGKTRLIGPN CPGVINPGEC KIGIMPGHIH DATA SEQUENCE KKGRIGIVSR SGTLTYEAVH QTTQVGLGQS LCVGIGGDPF NGTDFTDCLE DATA SEQUENCE IFLNDPATEG IILIGEIGGN AEENAAEFLK QHNSGPKSKP VVSFIAGLTA DATA SEQUENCE PPGRRMGXAG AIIAGGKGGA KEKITALQSA GVVVSMSPAQ LGTTIYKEFE DATA SEQUENCE KRKML 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.068 0.000 1.055 2 S CA 0.000 58.223 58.200 0.039 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 Y N 3.290 123.565 120.300 -0.042 0.000 2.263 3 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 3 Y C 2.617 178.478 175.900 -0.065 0.000 1.130 3 Y CA 2.943 61.014 58.100 -0.047 0.000 1.179 3 Y CB -0.880 37.551 38.460 -0.047 0.000 0.998 3 Y HN 0.623 nan 8.280 nan 0.000 0.532 4 T N -1.573 112.916 114.554 -0.109 0.000 2.849 4 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 4 T C 2.118 176.680 174.700 -0.230 0.000 1.066 4 T CA 1.113 63.093 62.100 -0.201 0.000 1.130 4 T CB -0.962 67.853 68.868 -0.089 0.000 0.864 4 T HN 0.349 nan 8.240 nan 0.000 0.481 5 A N 2.467 125.182 122.820 -0.174 0.000 1.908 5 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 5 A C 2.655 180.056 177.584 -0.305 0.000 1.181 5 A CA 2.137 54.069 52.037 -0.174 0.000 0.627 5 A CB -1.145 17.792 19.000 -0.104 0.000 0.818 5 A HN 0.778 nan 8.150 nan 0.000 0.445 6 S N -0.817 114.651 115.700 -0.387 0.000 2.603 6 S HA -0.040 4.429 4.470 -0.000 0.000 0.229 6 S C 1.656 175.925 174.600 -0.551 0.000 0.972 6 S CA 0.739 58.594 58.200 -0.575 0.000 0.935 6 S CB -0.438 62.580 63.200 -0.304 0.000 0.769 6 S HN 0.562 nan 8.310 nan 0.000 0.536 7 R N 2.228 122.466 120.500 -0.437 0.000 2.117 7 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 7 R C 2.363 178.531 176.300 -0.220 0.000 1.143 7 R CA 1.919 57.827 56.100 -0.319 0.000 0.968 7 R CB -0.334 29.811 30.300 -0.258 0.000 0.863 7 R HN 0.772 nan 8.270 nan 0.000 0.444 8 K N -0.733 119.523 120.400 -0.240 0.000 2.147 8 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 8 K C 1.286 177.899 176.600 0.021 0.000 1.049 8 K CA 1.505 57.733 56.287 -0.098 0.000 0.936 8 K CB -0.334 32.104 32.500 -0.103 0.000 0.722 8 K HN 0.293 nan 8.250 nan 0.000 0.446 9 H N 1.221 120.275 119.070 -0.026 0.000 2.518 9 H HA -0.001 4.555 4.556 -0.000 0.000 0.292 9 H C 1.974 177.305 175.328 0.005 0.000 1.068 9 H CA 0.820 56.863 56.048 -0.009 0.000 1.275 9 H CB -0.349 29.394 29.762 -0.032 0.000 1.375 9 H HN 0.202 nan 8.280 nan 0.000 0.563 10 L N -0.682 120.592 121.223 0.084 0.000 2.131 10 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 10 L C 0.789 177.697 176.870 0.063 0.000 1.092 10 L CA 0.642 55.497 54.840 0.025 0.000 0.759 10 L CB -0.364 41.651 42.059 -0.073 0.000 0.903 10 L HN 0.151 nan 8.230 nan 0.000 0.435 11 Y N 1.756 122.081 120.300 0.041 0.000 2.570 11 Y HA 0.176 4.726 4.550 -0.000 0.000 0.336 11 Y C 0.465 176.401 175.900 0.060 0.000 1.284 11 Y CA -1.472 56.666 58.100 0.063 0.000 1.761 11 Y CB -0.467 38.033 38.460 0.067 0.000 1.724 11 Y HN -0.155 nan 8.280 nan 0.000 0.455 12 V N 1.417 121.475 119.914 0.240 0.000 3.096 12 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 12 V C -0.142 176.092 176.094 0.234 0.000 1.088 12 V CA -0.397 62.011 62.300 0.180 0.000 1.129 12 V CB 1.340 33.223 31.823 0.100 0.000 1.014 12 V HN 0.615 nan 8.190 nan 0.000 0.486 13 D N 0.641 121.131 120.400 0.151 0.000 2.825 13 D HA 0.263 4.903 4.640 -0.000 0.000 0.327 13 D C 0.637 176.987 176.300 0.084 0.000 1.277 13 D CA -0.284 53.794 54.000 0.131 0.000 0.950 13 D CB 0.912 41.768 40.800 0.094 0.000 1.438 13 D HN 0.570 nan 8.370 nan 0.000 0.526 14 K N -0.667 119.771 120.400 0.063 0.000 2.211 14 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 14 K C 0.600 177.219 176.600 0.031 0.000 1.047 14 K CA 1.167 57.479 56.287 0.042 0.000 0.935 14 K CB -0.443 32.072 32.500 0.026 0.000 0.728 14 K HN 0.183 nan 8.250 nan 0.000 0.452 15 N N 0.770 119.487 118.700 0.028 0.000 2.412 15 N HA -0.013 4.726 4.740 -0.000 0.000 0.184 15 N C -0.305 175.214 175.510 0.015 0.000 1.101 15 N CA 0.485 53.545 53.050 0.016 0.000 0.881 15 N CB 0.262 38.755 38.487 0.009 0.000 0.969 15 N HN 0.170 nan 8.380 nan 0.000 0.459 16 T N 1.911 116.481 114.554 0.027 0.000 2.817 16 T HA 0.108 4.458 4.350 -0.000 0.000 0.295 16 T C 0.445 175.151 174.700 0.010 0.000 0.958 16 T CA 0.289 62.400 62.100 0.018 0.000 1.157 16 T CB 0.716 69.605 68.868 0.036 0.000 0.898 16 T HN -0.044 nan 8.240 nan 0.000 0.536 17 K N 2.885 123.279 120.400 -0.009 0.000 2.240 17 K HA 0.525 4.845 4.320 -0.000 0.000 0.271 17 K C -0.737 175.847 176.600 -0.027 0.000 1.018 17 K CA -0.620 55.657 56.287 -0.015 0.000 0.874 17 K CB 1.369 33.854 32.500 -0.026 0.000 1.098 17 K HN 0.312 nan 8.250 nan 0.000 0.458 18 V N 5.122 125.024 119.914 -0.019 0.000 2.547 18 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 18 V C -0.003 176.055 176.094 -0.059 0.000 1.040 18 V CA -0.971 61.312 62.300 -0.029 0.000 0.913 18 V CB 1.265 33.088 31.823 0.000 0.000 0.992 18 V HN 0.651 nan 8.190 nan 0.000 0.449 19 I N 1.215 121.738 120.570 -0.078 0.000 2.603 19 I HA 0.696 4.866 4.170 -0.000 0.000 0.300 19 I C -0.424 175.628 176.117 -0.108 0.000 1.017 19 I CA -0.469 60.754 61.300 -0.129 0.000 1.098 19 I CB 1.814 39.740 38.000 -0.123 0.000 1.279 19 I HN 0.629 nan 8.210 nan 0.000 0.437 20 C N 5.312 124.491 119.300 -0.201 0.000 2.273 20 C HA 0.429 4.889 4.460 -0.000 0.000 0.328 20 C C 0.266 175.277 174.990 0.034 0.000 1.275 20 C CA -0.102 58.895 59.018 -0.035 0.000 1.704 20 C CB 0.475 28.227 27.740 0.020 0.000 2.326 20 C HN 0.906 nan 8.230 nan 0.000 0.517 21 Q N 2.761 122.623 119.800 0.103 0.000 2.306 21 Q HA 0.441 4.781 4.340 -0.000 0.000 0.241 21 Q C 1.101 177.227 176.000 0.210 0.000 0.948 21 Q CA 0.681 56.558 55.803 0.124 0.000 0.886 21 Q CB 1.126 29.914 28.738 0.082 0.000 1.227 21 Q HN 1.181 nan 8.270 nan 0.000 0.457 22 G N 1.633 110.552 108.800 0.199 0.000 2.249 22 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 22 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 22 G C 0.236 175.315 174.900 0.297 0.000 1.036 22 G CA 0.302 45.525 45.100 0.204 0.000 0.824 22 G HN 0.683 nan 8.290 nan 0.000 0.504 23 F N 1.926 121.948 119.950 0.119 0.000 2.087 23 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 23 F C 2.743 178.598 175.800 0.092 0.000 1.100 23 F CA 2.742 60.832 58.000 0.150 0.000 1.226 23 F CB -0.839 38.259 39.000 0.163 0.000 0.983 23 F HN 0.490 nan 8.300 nan 0.000 0.479 24 T N -1.822 112.673 114.554 -0.099 0.000 3.148 24 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 24 T C 1.165 175.757 174.700 -0.181 0.000 1.134 24 T CA 0.248 62.058 62.100 -0.483 0.000 1.051 24 T CB -1.061 67.488 68.868 -0.531 0.000 0.959 24 T HN 0.297 nan 8.240 nan 0.000 0.525 25 G N 0.693 109.490 108.800 -0.006 0.000 2.572 25 G HA2 0.330 4.290 3.960 -0.000 0.000 0.261 25 G HA3 0.330 4.290 3.960 -0.000 0.000 0.261 25 G C 0.685 175.624 174.900 0.064 0.000 1.197 25 G CA -0.667 44.455 45.100 0.036 0.000 0.870 25 G HN 0.288 nan 8.290 nan 0.000 0.548 26 K N -0.448 119.986 120.400 0.057 0.000 2.044 26 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 26 K C 2.460 179.109 176.600 0.082 0.000 1.049 26 K CA 1.803 58.127 56.287 0.061 0.000 0.927 26 K CB -0.037 32.488 32.500 0.041 0.000 0.713 26 K HN 0.472 nan 8.250 nan 0.000 0.443 27 Q N -0.570 119.286 119.800 0.093 0.000 2.049 27 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 27 Q C 2.298 178.251 176.000 -0.078 0.000 0.971 27 Q CA 1.706 57.554 55.803 0.074 0.000 0.833 27 Q CB -0.723 28.119 28.738 0.174 0.000 0.896 27 Q HN 0.526 nan 8.270 nan 0.000 0.434 28 G N 0.494 109.318 108.800 0.040 0.000 2.440 28 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 28 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 28 G C 1.507 176.507 174.900 0.167 0.000 1.154 28 G CA 1.562 46.745 45.100 0.138 0.000 0.767 28 G HN 0.338 nan 8.290 nan 0.000 0.552 29 T N 0.456 115.101 114.554 0.153 0.000 2.701 29 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 29 T C 1.925 176.629 174.700 0.006 0.000 1.040 29 T CA 1.156 63.330 62.100 0.123 0.000 1.147 29 T CB -0.300 68.670 68.868 0.169 0.000 0.865 29 T HN 0.249 nan 8.240 nan 0.000 0.426 30 F N 1.747 121.614 119.950 -0.139 0.000 2.069 30 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 30 F C 2.502 178.090 175.800 -0.352 0.000 1.113 30 F CA 1.587 59.432 58.000 -0.257 0.000 1.214 30 F CB -0.346 38.443 39.000 -0.351 0.000 0.978 30 F HN 0.276 nan 8.300 nan 0.000 0.474 31 H N -1.032 117.965 119.070 -0.121 0.000 2.524 31 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 31 H C 2.436 177.692 175.328 -0.121 0.000 1.016 31 H CA 1.154 57.088 56.048 -0.190 0.000 1.270 31 H CB -0.250 29.347 29.762 -0.275 0.000 1.394 31 H HN 0.298 nan 8.280 nan 0.000 0.568 32 S N 0.603 116.311 115.700 0.014 0.000 2.371 32 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 32 S C 2.136 176.740 174.600 0.005 0.000 1.029 32 S CA 0.617 58.891 58.200 0.123 0.000 0.978 32 S CB 0.092 63.505 63.200 0.354 0.000 0.833 32 S HN 0.518 nan 8.310 nan 0.000 0.466 33 Q N 0.934 120.657 119.800 -0.128 0.000 2.061 33 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 33 Q C 2.221 178.125 176.000 -0.159 0.000 0.984 33 Q CA 1.069 56.772 55.803 -0.168 0.000 0.846 33 Q CB -0.382 28.197 28.738 -0.265 0.000 0.902 33 Q HN 0.576 nan 8.270 nan 0.000 0.421 34 Q N 0.318 119.964 119.800 -0.257 0.000 2.124 34 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 34 Q C 2.121 178.123 176.000 0.003 0.000 0.977 34 Q CA 1.376 57.081 55.803 -0.164 0.000 0.850 34 Q CB -0.358 28.240 28.738 -0.233 0.000 0.901 34 Q HN 0.396 nan 8.270 nan 0.000 0.429 35 A N 1.346 124.189 122.820 0.039 0.000 1.902 35 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 35 A C 2.269 179.923 177.584 0.117 0.000 1.181 35 A CA 0.865 52.967 52.037 0.109 0.000 0.623 35 A CB -0.741 18.331 19.000 0.120 0.000 0.818 35 A HN 0.268 nan 8.150 nan 0.000 0.443 36 L N -0.530 120.731 121.223 0.064 0.000 1.990 36 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 36 L C 2.676 179.572 176.870 0.044 0.000 1.072 36 L CA 2.080 56.949 54.840 0.048 0.000 0.755 36 L CB -0.579 41.491 42.059 0.019 0.000 0.889 36 L HN 0.521 nan 8.230 nan 0.000 0.432 37 E N -1.292 118.930 120.200 0.036 0.000 2.150 37 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 37 E C 1.939 178.585 176.600 0.077 0.000 0.985 37 E CA 1.147 57.568 56.400 0.035 0.000 0.814 37 E CB -0.144 29.563 29.700 0.012 0.000 0.752 37 E HN 0.455 nan 8.360 nan 0.000 0.466 38 Y N 0.435 120.734 120.300 -0.002 0.000 2.373 38 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 38 Y C 1.444 177.352 175.900 0.013 0.000 1.129 38 Y CA 1.574 59.682 58.100 0.013 0.000 1.226 38 Y CB 0.377 38.848 38.460 0.018 0.000 1.000 38 Y HN 0.077 nan 8.280 nan 0.000 0.549 39 G N -0.125 108.691 108.800 0.027 0.000 2.145 39 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.145 39 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.145 39 G C 0.104 175.033 174.900 0.049 0.000 1.017 39 G CA 0.080 45.156 45.100 -0.040 0.000 0.682 39 G HN 0.330 nan 8.290 nan 0.000 0.504 40 T N 1.440 116.083 114.554 0.147 0.000 2.913 40 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 40 T C 0.650 175.396 174.700 0.078 0.000 1.029 40 T CA -0.134 62.050 62.100 0.140 0.000 1.104 40 T CB 0.646 69.607 68.868 0.155 0.000 0.964 40 T HN 0.207 nan 8.240 nan 0.000 0.532 41 N N 2.880 121.615 118.700 0.059 0.000 3.245 41 N HA 0.107 4.847 4.740 -0.000 0.000 0.296 41 N C -0.624 174.903 175.510 0.029 0.000 1.254 41 N CA -0.267 52.805 53.050 0.037 0.000 1.190 41 N CB 0.065 38.568 38.487 0.026 0.000 1.460 41 N HN 0.368 nan 8.380 nan 0.000 0.538 42 L N 2.358 123.603 121.223 0.037 0.000 2.407 42 L HA 0.038 4.378 4.340 -0.000 0.000 0.282 42 L C 1.111 177.986 176.870 0.010 0.000 1.110 42 L CA 0.095 54.946 54.840 0.018 0.000 0.863 42 L CB 0.589 42.675 42.059 0.045 0.000 1.207 42 L HN 0.164 nan 8.230 nan 0.000 0.454 43 V N 2.531 122.439 119.914 -0.010 0.000 3.444 43 V HA 0.809 4.928 4.120 -0.000 0.000 0.308 43 V C 0.717 176.843 176.094 0.052 0.000 1.371 43 V CA 0.445 62.759 62.300 0.022 0.000 1.141 43 V CB -0.928 30.907 31.823 0.020 0.000 1.037 43 V HN 0.958 nan 8.190 nan 0.000 0.433 44 G N -1.472 107.299 108.800 -0.049 0.000 2.369 44 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 44 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 44 G C -0.507 174.092 174.900 -0.502 0.000 1.301 44 G CA 0.072 45.139 45.100 -0.055 0.000 0.913 44 G HN 1.242 nan 8.290 nan 0.000 0.540 45 G N -1.656 106.883 108.800 -0.434 0.000 2.682 45 G HA2 1.006 4.966 3.960 -0.000 0.000 0.290 45 G HA3 1.006 4.966 3.960 -0.000 0.000 0.290 45 G C -0.500 174.503 174.900 0.172 0.000 1.425 45 G CA 0.879 45.686 45.100 -0.489 0.000 0.807 45 G HN 1.890 nan 8.290 nan 0.000 0.482 46 T N -2.519 112.150 114.554 0.191 0.000 2.907 46 T HA 0.846 5.196 4.350 -0.000 0.000 0.292 46 T C -0.723 174.103 174.700 0.211 0.000 1.043 46 T CA -0.781 61.456 62.100 0.229 0.000 1.003 46 T CB 2.222 71.185 68.868 0.158 0.000 1.084 46 T HN 0.792 nan 8.240 nan 0.000 0.483 47 T N 2.641 117.290 114.554 0.157 0.000 3.225 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.356 47 T C -3.143 171.595 174.700 0.063 0.000 1.460 47 T CA -0.831 61.326 62.100 0.095 0.000 1.126 47 T CB 1.844 70.752 68.868 0.065 0.000 1.321 47 T HN 0.475 nan 8.240 nan 0.000 0.478 48 P HA 0.350 nan 4.420 nan 0.000 0.267 48 P C 1.033 178.339 177.300 0.010 0.000 1.209 48 P CA 1.001 64.116 63.100 0.025 0.000 0.763 48 P CB 0.300 32.005 31.700 0.008 0.000 0.816 49 G N 2.942 111.751 108.800 0.015 0.000 2.175 49 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 49 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 49 G C 0.699 175.595 174.900 -0.005 0.000 0.982 49 G CA 0.024 45.125 45.100 0.002 0.000 0.641 49 G HN 0.532 nan 8.290 nan 0.000 0.527 50 K N 0.581 120.982 120.400 0.000 0.000 2.414 50 K HA 0.415 4.735 4.320 -0.000 0.000 0.204 50 K C 1.425 178.007 176.600 -0.031 0.000 1.026 50 K CA 0.218 56.495 56.287 -0.016 0.000 1.108 50 K CB 0.790 33.279 32.500 -0.019 0.000 0.855 50 K HN 0.436 nan 8.250 nan 0.000 0.517 51 G N 0.056 108.847 108.800 -0.016 0.000 2.391 51 G HA2 0.274 4.234 3.960 -0.000 0.000 0.234 51 G HA3 0.274 4.234 3.960 -0.000 0.000 0.234 51 G C 0.986 175.828 174.900 -0.097 0.000 1.284 51 G CA 0.482 45.550 45.100 -0.054 0.000 0.873 51 G HN 0.362 nan 8.290 nan 0.000 0.549 52 G N 0.921 109.605 108.800 -0.193 0.000 2.199 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 52 G C 0.618 175.447 174.900 -0.117 0.000 0.982 52 G CA 0.892 45.906 45.100 -0.142 0.000 0.632 52 G HN 0.809 nan 8.290 nan 0.000 0.529 53 K N 0.370 120.701 120.400 -0.114 0.000 2.267 53 K HA 0.693 5.013 4.320 -0.000 0.000 0.236 53 K C 0.333 176.896 176.600 -0.061 0.000 1.030 53 K CA 0.161 56.407 56.287 -0.068 0.000 0.930 53 K CB 1.234 33.706 32.500 -0.047 0.000 1.182 53 K HN 0.374 nan 8.250 nan 0.000 0.474 54 T N -1.666 112.881 114.554 -0.013 0.000 2.906 54 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 54 T C -1.219 173.526 174.700 0.076 0.000 1.075 54 T CA -0.826 61.296 62.100 0.036 0.000 1.005 54 T CB 1.598 70.478 68.868 0.021 0.000 1.136 54 T HN 0.712 nan 8.240 nan 0.000 0.498 55 H N 0.748 119.786 119.070 -0.054 0.000 2.947 55 H HA 0.465 5.021 4.556 -0.000 0.000 0.354 55 H C 0.170 175.394 175.328 -0.174 0.000 1.085 55 H CA -1.344 54.569 56.048 -0.225 0.000 1.253 55 H CB 0.711 30.136 29.762 -0.563 0.000 1.757 55 H HN 0.868 nan 8.280 nan 0.000 0.523 56 L N 4.188 125.105 121.223 -0.509 0.000 3.839 56 L HA -0.277 4.063 4.340 -0.000 0.000 0.416 56 L C 1.158 177.969 176.870 -0.097 0.000 1.195 56 L CA 1.004 55.634 54.840 -0.349 0.000 0.946 56 L CB -1.570 40.238 42.059 -0.418 0.000 1.891 56 L HN 1.145 nan 8.230 nan 0.000 0.963 57 G N -0.665 108.107 108.800 -0.047 0.000 2.168 57 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 57 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 57 G C 0.039 174.975 174.900 0.060 0.000 0.997 57 G CA 0.724 45.829 45.100 0.007 0.000 0.708 57 G HN 0.390 nan 8.290 nan 0.000 0.520 58 L N 0.666 121.967 121.223 0.130 0.000 2.341 58 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 58 L C -1.915 175.083 176.870 0.212 0.000 1.009 58 L CA -2.722 52.236 54.840 0.197 0.000 0.819 58 L CB 2.445 44.687 42.059 0.304 0.000 1.323 58 L HN -0.137 nan 8.230 nan 0.000 0.425 59 P HA 0.087 nan 4.420 nan 0.000 0.268 59 P C -0.971 176.303 177.300 -0.043 0.000 1.205 59 P CA -0.086 62.980 63.100 -0.057 0.000 0.771 59 P CB 1.339 32.971 31.700 -0.113 0.000 0.858 60 V N 3.667 123.430 119.914 -0.253 0.000 2.715 60 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 60 V C -0.088 175.739 176.094 -0.445 0.000 1.054 60 V CA -0.345 61.925 62.300 -0.051 0.000 0.928 60 V CB 1.208 33.088 31.823 0.096 0.000 1.007 60 V HN 0.385 nan 8.190 nan 0.000 0.437 61 F N 1.146 121.148 119.950 0.087 0.000 2.588 61 F HA 0.524 5.051 4.527 -0.000 0.000 0.314 61 F C 1.203 177.032 175.800 0.048 0.000 1.069 61 F CA -0.950 57.081 58.000 0.051 0.000 0.931 61 F CB 1.579 40.597 39.000 0.030 0.000 1.260 61 F HN 0.310 nan 8.300 nan 0.000 0.465 62 N N -0.158 118.665 118.700 0.204 0.000 2.188 62 N HA -0.065 4.674 4.740 -0.000 0.000 0.184 62 N C 0.497 176.075 175.510 0.114 0.000 1.018 62 N CA 1.400 54.523 53.050 0.122 0.000 0.858 62 N CB -0.102 38.435 38.487 0.084 0.000 0.989 62 N HN 0.754 nan 8.380 nan 0.000 0.426 63 T N -3.736 110.893 114.554 0.124 0.000 2.906 63 T HA 0.436 4.786 4.350 -0.000 0.000 0.295 63 T C 1.315 176.048 174.700 0.055 0.000 1.075 63 T CA -0.842 61.304 62.100 0.076 0.000 1.005 63 T CB 1.909 70.807 68.868 0.050 0.000 1.136 63 T HN -0.245 nan 8.240 nan 0.000 0.498 64 V N 1.527 121.454 119.914 0.022 0.000 2.343 64 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 64 V C 2.814 178.872 176.094 -0.060 0.000 1.051 64 V CA 1.526 63.814 62.300 -0.020 0.000 1.036 64 V CB -0.753 31.063 31.823 -0.011 0.000 0.654 64 V HN 0.837 nan 8.190 nan 0.000 0.451 65 K N 0.245 120.625 120.400 -0.034 0.000 2.015 65 K HA -0.254 4.066 4.320 -0.000 0.000 0.216 65 K C 2.095 178.647 176.600 -0.081 0.000 1.052 65 K CA 2.075 58.336 56.287 -0.044 0.000 0.937 65 K CB -0.531 31.960 32.500 -0.014 0.000 0.719 65 K HN 0.609 nan 8.250 nan 0.000 0.446 66 E N 0.120 120.289 120.200 -0.051 0.000 2.023 66 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 66 E C 2.062 178.437 176.600 -0.375 0.000 1.003 66 E CA 1.340 57.698 56.400 -0.070 0.000 0.809 66 E CB -0.223 29.543 29.700 0.110 0.000 0.755 66 E HN 0.360 nan 8.360 nan 0.000 0.449 67 A N 1.699 124.189 122.820 -0.549 0.000 1.903 67 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 67 A C 2.080 179.223 177.584 -0.734 0.000 1.191 67 A CA 2.093 53.418 52.037 -1.188 0.000 0.638 67 A CB -0.570 18.129 19.000 -0.502 0.000 0.823 67 A HN 0.125 nan 8.150 nan 0.000 0.451 68 K N -0.298 119.878 120.400 -0.373 0.000 2.002 68 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 68 K C 1.978 178.447 176.600 -0.219 0.000 1.048 68 K CA 1.778 57.920 56.287 -0.242 0.000 0.930 68 K CB -0.255 32.156 32.500 -0.149 0.000 0.714 68 K HN 0.668 nan 8.250 nan 0.000 0.438 69 E N 0.229 120.312 120.200 -0.194 0.000 2.085 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 69 E C 2.275 178.796 176.600 -0.131 0.000 0.994 69 E CA 1.215 57.539 56.400 -0.128 0.000 0.801 69 E CB 0.009 29.658 29.700 -0.084 0.000 0.743 69 E HN 0.424 nan 8.360 nan 0.000 0.453 70 Q N -0.082 119.589 119.800 -0.215 0.000 2.083 70 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 70 Q C 2.388 178.324 176.000 -0.108 0.000 0.969 70 Q CA 1.852 57.579 55.803 -0.127 0.000 0.838 70 Q CB -0.177 28.510 28.738 -0.085 0.000 0.900 70 Q HN 0.411 nan 8.270 nan 0.000 0.436 71 T N -3.570 110.842 114.554 -0.237 0.000 3.037 71 T HA 0.277 4.627 4.350 -0.000 0.000 0.252 71 T C 1.365 176.012 174.700 -0.088 0.000 1.073 71 T CA 0.700 62.731 62.100 -0.115 0.000 1.091 71 T CB 0.405 69.190 68.868 -0.139 0.000 0.935 71 T HN 0.428 nan 8.240 nan 0.000 0.488 72 G N 1.701 110.432 108.800 -0.115 0.000 2.147 72 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.244 72 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.244 72 G C 0.259 175.108 174.900 -0.085 0.000 1.005 72 G CA -0.059 44.992 45.100 -0.082 0.000 0.713 72 G HN 1.202 nan 8.290 nan 0.000 0.515 73 A N 0.110 122.862 122.820 -0.113 0.000 2.520 73 A HA 0.603 4.923 4.320 -0.000 0.000 0.245 73 A C 1.528 179.055 177.584 -0.094 0.000 1.072 73 A CA 1.574 53.551 52.037 -0.099 0.000 0.761 73 A CB 0.241 19.168 19.000 -0.121 0.000 1.004 73 A HN 1.597 nan 8.150 nan 0.000 0.499 74 T N -0.990 113.515 114.554 -0.083 0.000 3.044 74 T HA 0.571 4.921 4.350 -0.000 0.000 0.260 74 T C 0.349 174.986 174.700 -0.106 0.000 1.019 74 T CA 0.538 62.575 62.100 -0.105 0.000 0.921 74 T CB -0.005 68.802 68.868 -0.101 0.000 1.053 74 T HN 1.553 nan 8.240 nan 0.000 0.533 75 A N 0.541 123.317 122.820 -0.074 0.000 2.539 75 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 75 A C -0.638 176.915 177.584 -0.051 0.000 1.073 75 A CA -0.752 51.251 52.037 -0.057 0.000 0.700 75 A CB 1.986 20.966 19.000 -0.033 0.000 1.296 75 A HN 0.263 nan 8.150 nan 0.000 0.405 76 S N -0.192 115.482 115.700 -0.044 0.000 2.548 76 S HA 0.749 5.218 4.470 -0.000 0.000 0.286 76 S C -1.575 172.999 174.600 -0.043 0.000 1.098 76 S CA -0.374 57.802 58.200 -0.040 0.000 0.930 76 S CB 1.643 64.821 63.200 -0.037 0.000 1.070 76 S HN 1.981 nan 8.310 nan 0.000 0.480 77 V N 5.107 124.997 119.914 -0.040 0.000 2.789 77 V HA 0.716 4.836 4.120 -0.000 0.000 0.311 77 V C -1.513 174.505 176.094 -0.126 0.000 1.073 77 V CA -0.786 61.447 62.300 -0.112 0.000 0.921 77 V CB 1.733 33.507 31.823 -0.082 0.000 1.009 77 V HN 0.917 nan 8.190 nan 0.000 0.426 78 I N 6.354 126.765 120.570 -0.266 0.000 2.447 78 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 78 I C -1.018 174.910 176.117 -0.314 0.000 1.023 78 I CA -0.249 60.956 61.300 -0.158 0.000 1.083 78 I CB 1.966 39.927 38.000 -0.065 0.000 1.245 78 I HN 0.683 nan 8.210 nan 0.000 0.434 79 Y N 4.180 124.541 120.300 0.102 0.000 2.588 79 Y HA 0.270 4.820 4.550 -0.000 0.000 0.247 79 Y C 0.711 176.685 175.900 0.124 0.000 1.157 79 Y CA -0.331 57.836 58.100 0.111 0.000 1.215 79 Y CB 0.601 39.158 38.460 0.162 0.000 1.245 79 Y HN 0.239 nan 8.280 nan 0.000 0.534 80 V N 3.247 123.303 119.914 0.237 0.000 2.928 80 V HA -0.059 4.061 4.120 -0.000 0.000 0.307 80 V C -1.904 174.326 176.094 0.227 0.000 1.105 80 V CA -1.213 61.224 62.300 0.229 0.000 1.223 80 V CB 0.372 32.319 31.823 0.208 0.000 0.930 80 V HN 0.042 nan 8.190 nan 0.000 0.499 81 P HA 0.122 nan 4.420 nan 0.000 0.269 81 P C -1.982 175.391 177.300 0.121 0.000 1.209 81 P CA -1.020 62.223 63.100 0.239 0.000 0.776 81 P CB 0.013 31.918 31.700 0.341 0.000 0.876 82 P HA -0.215 nan 4.420 nan 0.000 0.219 82 P C -1.251 175.916 177.300 -0.222 0.000 1.158 82 P CA 2.699 65.754 63.100 -0.075 0.000 0.895 82 P CB -1.815 29.849 31.700 -0.061 0.000 0.792 83 P HA -0.085 nan 4.420 nan 0.000 0.222 83 P C 0.612 177.389 177.300 -0.871 0.000 1.147 83 P CA 1.245 63.871 63.100 -0.790 0.000 0.790 83 P CB -0.419 30.556 31.700 -1.208 0.000 0.780 84 F N -2.589 117.374 119.950 0.021 0.000 2.706 84 F HA 0.449 4.976 4.527 -0.000 0.000 0.313 84 F C 2.068 177.881 175.800 0.021 0.000 1.096 84 F CA -0.227 57.786 58.000 0.021 0.000 1.219 84 F CB -1.110 37.907 39.000 0.029 0.000 1.051 84 F HN -0.188 nan 8.300 nan 0.000 0.568 85 A N 0.791 123.667 122.820 0.093 0.000 1.898 85 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 85 A C 2.457 180.067 177.584 0.043 0.000 1.181 85 A CA 1.760 53.842 52.037 0.075 0.000 0.620 85 A CB -1.043 17.980 19.000 0.040 0.000 0.819 85 A HN 0.274 nan 8.150 nan 0.000 0.442 86 A N 0.023 122.852 122.820 0.015 0.000 1.883 86 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 86 A C 2.514 180.111 177.584 0.022 0.000 1.186 86 A CA 2.253 54.293 52.037 0.005 0.000 0.624 86 A CB -1.074 17.917 19.000 -0.016 0.000 0.822 86 A HN 1.094 nan 8.150 nan 0.000 0.444 87 A N -0.269 122.578 122.820 0.045 0.000 1.933 87 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 87 A C 2.486 180.104 177.584 0.057 0.000 1.175 87 A CA 2.054 54.124 52.037 0.055 0.000 0.628 87 A CB -0.966 18.086 19.000 0.087 0.000 0.814 87 A HN 1.085 nan 8.150 nan 0.000 0.444 88 A N 0.043 122.906 122.820 0.073 0.000 1.902 88 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 88 A C 2.118 179.723 177.584 0.035 0.000 1.181 88 A CA 1.528 53.602 52.037 0.061 0.000 0.623 88 A CB -0.588 18.457 19.000 0.075 0.000 0.818 88 A HN 0.510 nan 8.150 nan 0.000 0.443 89 I N -0.186 120.399 120.570 0.025 0.000 2.142 89 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 89 I C 2.248 178.372 176.117 0.012 0.000 1.078 89 I CA 1.829 63.137 61.300 0.012 0.000 1.343 89 I CB -0.664 37.339 38.000 0.004 0.000 1.046 89 I HN 0.437 nan 8.210 nan 0.000 0.405 90 N N 0.227 118.935 118.700 0.013 0.000 2.137 90 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 90 N C 1.840 177.358 175.510 0.014 0.000 1.017 90 N CA 1.163 54.219 53.050 0.011 0.000 0.859 90 N CB -0.086 38.407 38.487 0.011 0.000 1.002 90 N HN 0.374 nan 8.380 nan 0.000 0.428 91 E N 0.406 120.618 120.200 0.020 0.000 2.072 91 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 91 E C 1.946 178.553 176.600 0.011 0.000 0.985 91 E CA 0.861 57.272 56.400 0.019 0.000 0.801 91 E CB 0.012 29.728 29.700 0.027 0.000 0.750 91 E HN 0.410 nan 8.360 nan 0.000 0.452 92 A N 0.850 123.675 122.820 0.009 0.000 1.930 92 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 92 A C 2.079 179.665 177.584 0.004 0.000 1.175 92 A CA 0.880 52.917 52.037 0.001 0.000 0.627 92 A CB -0.459 18.540 19.000 -0.001 0.000 0.815 92 A HN 0.246 nan 8.150 nan 0.000 0.443 93 I N -0.134 120.443 120.570 0.012 0.000 2.315 93 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 93 I C 1.752 177.878 176.117 0.014 0.000 1.117 93 I CA 1.329 62.640 61.300 0.019 0.000 1.404 93 I CB -0.438 37.570 38.000 0.015 0.000 1.071 93 I HN 0.216 nan 8.210 nan 0.000 0.419 94 D N 1.279 121.685 120.400 0.010 0.000 2.117 94 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 94 D C 2.116 178.418 176.300 0.003 0.000 0.987 94 D CA 1.526 55.531 54.000 0.008 0.000 0.829 94 D CB -0.117 40.688 40.800 0.008 0.000 0.961 94 D HN 0.325 nan 8.370 nan 0.000 0.460 95 A N 0.262 123.080 122.820 -0.003 0.000 2.235 95 A HA -0.033 4.287 4.320 -0.000 0.000 0.208 95 A C 0.379 177.952 177.584 -0.019 0.000 1.172 95 A CA 0.351 52.379 52.037 -0.015 0.000 0.786 95 A CB -0.450 18.535 19.000 -0.025 0.000 0.804 95 A HN 0.273 nan 8.150 nan 0.000 0.479 96 E N -0.992 119.204 120.200 -0.007 0.000 2.389 96 E HA -0.140 4.210 4.350 -0.000 0.000 0.243 96 E C -0.615 175.969 176.600 -0.026 0.000 1.154 96 E CA 0.338 56.737 56.400 -0.002 0.000 0.723 96 E CB -2.194 27.506 29.700 0.001 0.000 1.261 96 E HN 0.324 nan 8.360 nan 0.000 0.390 97 V N 0.463 120.357 119.914 -0.032 0.000 2.485 97 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 97 V C -0.899 175.146 176.094 -0.081 0.000 1.022 97 V CA -0.560 61.702 62.300 -0.062 0.000 1.067 97 V CB 0.716 32.508 31.823 -0.051 0.000 0.967 97 V HN 0.123 nan 8.190 nan 0.000 0.479 98 P HA -0.115 nan 4.420 nan 0.000 0.216 98 P C -0.036 177.146 177.300 -0.197 0.000 1.154 98 P CA 1.079 63.943 63.100 -0.395 0.000 0.865 98 P CB 0.209 31.447 31.700 -0.770 0.000 0.789 99 L N -1.356 119.795 121.223 -0.119 0.000 2.409 99 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 99 L C -1.268 175.593 176.870 -0.014 0.000 0.980 99 L CA -0.772 54.060 54.840 -0.015 0.000 0.826 99 L CB 2.157 44.215 42.059 -0.002 0.000 1.268 99 L HN -0.403 nan 8.230 nan 0.000 0.407 100 V N 5.415 125.334 119.914 0.009 0.000 2.540 100 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 100 V C -0.718 175.365 176.094 -0.018 0.000 1.035 100 V CA -0.678 61.616 62.300 -0.009 0.000 0.873 100 V CB 2.132 33.956 31.823 0.001 0.000 0.992 100 V HN 0.499 nan 8.190 nan 0.000 0.428 101 V N 3.685 123.569 119.914 -0.051 0.000 2.378 101 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 101 V C -0.229 175.792 176.094 -0.122 0.000 1.016 101 V CA -0.482 61.772 62.300 -0.077 0.000 0.840 101 V CB 1.545 33.316 31.823 -0.086 0.000 0.994 101 V HN 0.990 nan 8.190 nan 0.000 0.431 102 C N 6.772 126.010 119.300 -0.102 0.000 2.264 102 C HA 0.477 4.937 4.460 -0.000 0.000 0.322 102 C C 1.551 176.463 174.990 -0.130 0.000 1.210 102 C CA -0.489 58.458 59.018 -0.118 0.000 1.539 102 C CB -0.568 27.136 27.740 -0.060 0.000 2.167 102 C HN 0.820 nan 8.230 nan 0.000 0.463 103 I N 3.291 123.731 120.570 -0.217 0.000 2.406 103 I HA -0.023 4.147 4.170 -0.000 0.000 0.249 103 I C 1.730 177.811 176.117 -0.060 0.000 1.122 103 I CA 0.863 62.065 61.300 -0.163 0.000 1.431 103 I CB -1.441 36.386 38.000 -0.288 0.000 1.087 103 I HN 0.621 nan 8.210 nan 0.000 0.424 104 T N 3.717 118.245 114.554 -0.043 0.000 2.765 104 T HA -0.123 4.227 4.350 -0.000 0.000 0.275 104 T C 0.500 175.207 174.700 0.011 0.000 1.007 104 T CA 0.484 62.594 62.100 0.018 0.000 1.175 104 T CB 0.062 68.948 68.868 0.030 0.000 0.993 104 T HN 0.311 nan 8.240 nan 0.000 0.510 105 E N 1.578 121.793 120.200 0.025 0.000 2.242 105 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 105 E C 1.049 177.656 176.600 0.011 0.000 1.002 105 E CA -0.095 56.314 56.400 0.014 0.000 0.841 105 E CB 0.572 30.283 29.700 0.019 0.000 1.109 105 E HN 0.806 nan 8.360 nan 0.000 0.394 106 G N 3.637 112.438 108.800 0.003 0.000 2.179 106 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 106 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 106 G C 0.171 175.061 174.900 -0.017 0.000 0.990 106 G CA -0.062 45.035 45.100 -0.005 0.000 0.646 106 G HN 0.524 nan 8.290 nan 0.000 0.517 107 I N 2.329 122.892 120.570 -0.012 0.000 2.588 107 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 107 I C -1.478 174.630 176.117 -0.014 0.000 1.119 107 I CA -1.753 59.533 61.300 -0.023 0.000 1.419 107 I CB 0.706 38.698 38.000 -0.013 0.000 1.394 107 I HN -0.096 nan 8.210 nan 0.000 0.562 108 P HA -0.012 nan 4.420 nan 0.000 0.264 108 P C 0.071 177.370 177.300 -0.003 0.000 1.183 108 P CA 0.039 63.126 63.100 -0.022 0.000 0.763 108 P CB 0.463 32.136 31.700 -0.046 0.000 0.807 109 Q N 1.558 121.375 119.800 0.027 0.000 2.135 109 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 109 Q C 1.969 177.920 176.000 -0.082 0.000 0.981 109 Q CA 1.418 57.261 55.803 0.067 0.000 0.856 109 Q CB -0.201 28.637 28.738 0.167 0.000 0.902 109 Q HN 0.601 nan 8.270 nan 0.000 0.425 110 Q N 0.607 120.348 119.800 -0.098 0.000 2.124 110 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 110 Q C 1.064 176.988 176.000 -0.126 0.000 0.977 110 Q CA 1.410 57.126 55.803 -0.146 0.000 0.850 110 Q CB 0.166 28.839 28.738 -0.108 0.000 0.901 110 Q HN 0.342 nan 8.270 nan 0.000 0.429 111 D N -0.151 120.199 120.400 -0.083 0.000 2.117 111 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 111 D C 1.786 178.048 176.300 -0.063 0.000 0.987 111 D CA 1.046 55.006 54.000 -0.067 0.000 0.829 111 D CB -0.053 40.716 40.800 -0.051 0.000 0.961 111 D HN 0.261 nan 8.370 nan 0.000 0.460 112 M N 0.212 119.783 119.600 -0.047 0.000 2.175 112 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 112 M C 2.266 178.522 176.300 -0.072 0.000 1.063 112 M CA 0.509 55.799 55.300 -0.016 0.000 1.119 112 M CB -0.745 31.902 32.600 0.079 0.000 1.377 112 M HN -0.084 nan 8.290 nan 0.000 0.415 113 V N 0.202 119.989 119.914 -0.212 0.000 2.332 113 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 113 V C 2.458 178.470 176.094 -0.137 0.000 1.055 113 V CA 1.714 63.833 62.300 -0.302 0.000 1.038 113 V CB -0.573 30.972 31.823 -0.464 0.000 0.651 113 V HN 0.450 nan 8.190 nan 0.000 0.450 114 R N -0.831 119.601 120.500 -0.113 0.000 2.073 114 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 114 R C 2.229 178.514 176.300 -0.024 0.000 1.120 114 R CA 1.166 57.222 56.100 -0.073 0.000 0.967 114 R CB -0.507 29.740 30.300 -0.089 0.000 0.862 114 R HN 0.372 nan 8.270 nan 0.000 0.436 115 V N 1.566 121.457 119.914 -0.037 0.000 2.343 115 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 115 V C 2.314 178.376 176.094 -0.054 0.000 1.051 115 V CA 1.582 63.862 62.300 -0.033 0.000 1.036 115 V CB -0.349 31.456 31.823 -0.029 0.000 0.654 115 V HN 0.215 nan 8.190 nan 0.000 0.451 116 K N -0.708 119.659 120.400 -0.055 0.000 2.063 116 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 116 K C 2.167 178.707 176.600 -0.101 0.000 1.048 116 K CA 1.555 57.785 56.287 -0.096 0.000 0.928 116 K CB -0.702 31.774 32.500 -0.039 0.000 0.713 116 K HN 0.594 nan 8.250 nan 0.000 0.442 117 H N 0.986 119.982 119.070 -0.123 0.000 2.319 117 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 117 H C 2.264 177.528 175.328 -0.106 0.000 1.097 117 H CA 2.255 58.240 56.048 -0.105 0.000 1.285 117 H CB 0.275 29.984 29.762 -0.088 0.000 1.368 117 H HN 0.042 nan 8.280 nan 0.000 0.495 118 R N 0.249 120.781 120.500 0.053 0.000 2.070 118 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 118 R C 2.585 178.817 176.300 -0.113 0.000 1.138 118 R CA 1.378 57.478 56.100 0.000 0.000 0.936 118 R CB -0.867 29.439 30.300 0.009 0.000 0.839 118 R HN 0.248 nan 8.270 nan 0.000 0.429 119 L N 0.709 121.817 121.223 -0.191 0.000 2.043 119 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 119 L C 2.033 178.607 176.870 -0.494 0.000 1.075 119 L CA 1.769 56.386 54.840 -0.372 0.000 0.752 119 L CB -0.583 41.128 42.059 -0.580 0.000 0.891 119 L HN 0.326 nan 8.230 nan 0.000 0.432 120 L N -1.642 119.322 121.223 -0.432 0.000 2.376 120 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 120 L C 1.749 178.533 176.870 -0.143 0.000 1.133 120 L CA 0.540 55.206 54.840 -0.290 0.000 0.816 120 L CB -0.503 41.415 42.059 -0.235 0.000 0.933 120 L HN 0.179 nan 8.230 nan 0.000 0.449 121 R N 0.456 120.863 120.500 -0.154 0.000 2.466 121 R HA 0.094 4.434 4.340 -0.000 0.000 0.279 121 R C -0.254 176.026 176.300 -0.032 0.000 0.976 121 R CA -0.104 55.938 56.100 -0.097 0.000 1.081 121 R CB 0.279 30.498 30.300 -0.134 0.000 1.215 121 R HN 0.410 nan 8.270 nan 0.000 0.546 122 Q N -2.601 117.200 119.800 0.001 0.000 2.501 122 Q HA 0.543 4.883 4.340 -0.000 0.000 0.288 122 Q C 0.069 176.143 176.000 0.124 0.000 1.051 122 Q CA -0.908 54.924 55.803 0.049 0.000 0.788 122 Q CB 1.269 30.032 28.738 0.041 0.000 1.469 122 Q HN -0.051 nan 8.270 nan 0.000 0.416 123 G N -0.241 108.624 108.800 0.107 0.000 3.528 123 G HA2 0.120 4.080 3.960 -0.000 0.000 0.266 123 G HA3 0.120 4.080 3.960 -0.000 0.000 0.266 123 G C 0.321 175.286 174.900 0.108 0.000 1.004 123 G CA -0.328 44.836 45.100 0.107 0.000 0.853 123 G HN 0.349 nan 8.290 nan 0.000 0.501 124 K N 0.341 120.818 120.400 0.128 0.000 2.166 124 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 124 K C 0.250 176.967 176.600 0.195 0.000 1.052 124 K CA 0.737 57.111 56.287 0.146 0.000 0.969 124 K CB 0.170 32.721 32.500 0.085 0.000 0.761 124 K HN 0.119 nan 8.250 nan 0.000 0.459 125 T N 2.006 116.674 114.554 0.189 0.000 2.771 125 T HA 0.289 4.638 4.350 -0.000 0.000 0.281 125 T C -0.502 174.376 174.700 0.297 0.000 0.982 125 T CA -0.621 61.595 62.100 0.194 0.000 0.978 125 T CB 1.733 70.673 68.868 0.121 0.000 0.930 125 T HN -0.026 nan 8.240 nan 0.000 0.447 126 R N 3.075 123.722 120.500 0.244 0.000 2.338 126 R HA 0.621 4.961 4.340 -0.000 0.000 0.317 126 R C -1.388 175.015 176.300 0.173 0.000 0.968 126 R CA -0.910 55.291 56.100 0.169 0.000 0.849 126 R CB 0.259 30.585 30.300 0.044 0.000 1.128 126 R HN 0.493 nan 8.270 nan 0.000 0.448 127 L N 5.588 126.959 121.223 0.246 0.000 2.307 127 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 127 L C -1.127 175.788 176.870 0.075 0.000 1.023 127 L CA -0.334 54.582 54.840 0.128 0.000 0.810 127 L CB 1.121 43.239 42.059 0.100 0.000 1.231 127 L HN 0.743 nan 8.230 nan 0.000 0.423 128 I N 5.700 126.280 120.570 0.017 0.000 2.378 128 I HA 0.775 4.945 4.170 -0.000 0.000 0.291 128 I C 0.632 176.730 176.117 -0.032 0.000 0.992 128 I CA -0.035 61.254 61.300 -0.019 0.000 1.154 128 I CB 1.210 39.189 38.000 -0.035 0.000 1.315 128 I HN 0.901 nan 8.210 nan 0.000 0.448 129 G N 7.524 116.299 108.800 -0.042 0.000 2.409 129 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.421 129 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.421 129 G C -3.186 171.695 174.900 -0.030 0.000 1.259 129 G CA -0.884 44.189 45.100 -0.045 0.000 1.011 129 G HN 0.412 nan 8.290 nan 0.000 0.497 130 P HA 0.278 nan 4.420 nan 0.000 0.323 130 P C 0.334 177.613 177.300 -0.035 0.000 1.309 130 P CA 0.368 63.451 63.100 -0.030 0.000 0.739 130 P CB 0.295 31.985 31.700 -0.016 0.000 1.454 131 N N -1.965 116.718 118.700 -0.027 0.000 2.688 131 N HA -0.164 4.576 4.740 -0.000 0.000 0.258 131 N C -0.842 174.650 175.510 -0.030 0.000 1.016 131 N CA 0.606 53.643 53.050 -0.022 0.000 0.747 131 N CB -1.819 36.656 38.487 -0.021 0.000 0.895 131 N HN 0.711 nan 8.380 nan 0.000 0.543 132 C N -2.079 117.200 119.300 -0.033 0.000 3.171 132 C HA 0.791 5.251 4.460 -0.000 0.000 0.308 132 C C -1.615 173.367 174.990 -0.014 0.000 1.334 132 C CA -1.072 57.928 59.018 -0.031 0.000 1.473 132 C CB 1.744 29.456 27.740 -0.046 0.000 1.866 132 C HN 0.244 nan 8.230 nan 0.000 0.465 133 P HA 0.301 nan 4.420 nan 0.000 0.245 133 P C 0.838 178.162 177.300 0.038 0.000 1.203 133 P CA 1.811 64.953 63.100 0.070 0.000 0.792 133 P CB 0.334 32.132 31.700 0.164 0.000 0.997 134 G N -0.597 108.205 108.800 0.002 0.000 2.416 134 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.203 134 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.203 134 G C -1.387 173.507 174.900 -0.010 0.000 1.227 134 G CA -0.230 44.857 45.100 -0.022 0.000 1.041 134 G HN 0.333 nan 8.290 nan 0.000 0.546 135 V N 0.195 120.094 119.914 -0.026 0.000 2.925 135 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 135 V C -0.800 175.258 176.094 -0.060 0.000 1.104 135 V CA -0.120 62.164 62.300 -0.027 0.000 0.954 135 V CB 1.721 33.531 31.823 -0.022 0.000 1.022 135 V HN 1.704 nan 8.190 nan 0.000 0.427 136 I N 4.527 125.051 120.570 -0.077 0.000 2.692 136 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 136 I C -1.634 174.457 176.117 -0.044 0.000 1.200 136 I CA -0.543 60.684 61.300 -0.122 0.000 1.036 136 I CB 2.102 39.878 38.000 -0.374 0.000 1.258 136 I HN 0.752 nan 8.210 nan 0.000 0.421 137 N N 8.652 127.374 118.700 0.036 0.000 2.609 137 N HA 0.476 5.216 4.740 -0.000 0.000 0.234 137 N C -2.770 172.823 175.510 0.140 0.000 1.001 137 N CA -2.179 50.935 53.050 0.106 0.000 0.926 137 N CB 1.202 39.800 38.487 0.184 0.000 1.130 137 N HN 0.242 nan 8.380 nan 0.000 0.510 138 P HA 0.085 nan 4.420 nan 0.000 0.261 138 P C 0.803 178.217 177.300 0.190 0.000 1.173 138 P CA 0.688 63.914 63.100 0.210 0.000 0.760 138 P CB 0.407 32.225 31.700 0.196 0.000 0.783 139 G N 2.387 111.302 108.800 0.193 0.000 2.189 139 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 139 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 139 G C 0.814 175.710 174.900 -0.007 0.000 0.975 139 G CA 0.483 45.574 45.100 -0.014 0.000 0.644 139 G HN 0.586 nan 8.290 nan 0.000 0.537 140 E N -2.015 118.248 120.200 0.105 0.000 2.406 140 E HA 0.344 4.694 4.350 -0.000 0.000 0.204 140 E C 0.356 177.033 176.600 0.128 0.000 0.820 140 E CA 0.651 57.106 56.400 0.092 0.000 1.136 140 E CB 1.216 30.981 29.700 0.108 0.000 1.129 140 E HN 0.522 nan 8.360 nan 0.000 0.530 141 C N 1.629 121.050 119.300 0.201 0.000 2.989 141 C HA 0.372 4.832 4.460 -0.000 0.000 0.397 141 C C -1.834 173.252 174.990 0.160 0.000 1.022 141 C CA -0.735 58.392 59.018 0.181 0.000 1.232 141 C CB 0.815 28.626 27.740 0.118 0.000 1.638 141 C HN 0.218 nan 8.230 nan 0.000 0.534 142 K N 6.339 126.819 120.400 0.133 0.000 2.463 142 K HA 0.768 5.088 4.320 -0.000 0.000 0.255 142 K C -1.419 175.174 176.600 -0.012 0.000 0.942 142 K CA -0.521 55.725 56.287 -0.069 0.000 0.814 142 K CB 0.886 33.132 32.500 -0.423 0.000 1.122 142 K HN 0.767 nan 8.250 nan 0.000 0.425 143 I N 4.535 125.091 120.570 -0.023 0.000 2.466 143 I HA 0.518 4.687 4.170 -0.000 0.000 0.279 143 I C 0.186 176.299 176.117 -0.008 0.000 1.033 143 I CA -0.529 60.776 61.300 0.009 0.000 1.123 143 I CB 1.421 39.422 38.000 0.001 0.000 1.237 143 I HN 1.018 nan 8.210 nan 0.000 0.460 144 G N 5.545 114.371 108.800 0.044 0.000 2.278 144 G HA2 0.005 3.965 3.960 -0.000 0.000 0.265 144 G HA3 0.005 3.965 3.960 -0.000 0.000 0.265 144 G C -0.193 174.743 174.900 0.060 0.000 1.329 144 G CA -0.332 44.786 45.100 0.031 0.000 1.017 144 G HN 0.660 nan 8.290 nan 0.000 0.472 145 I N -1.073 119.510 120.570 0.021 0.000 4.025 145 I HA 0.459 4.629 4.170 -0.000 0.000 0.336 145 I C 1.163 177.349 176.117 0.115 0.000 1.390 145 I CA -0.500 60.823 61.300 0.039 0.000 1.099 145 I CB 0.324 38.290 38.000 -0.056 0.000 1.049 145 I HN 0.560 nan 8.210 nan 0.000 0.394 146 M N 2.628 122.254 119.600 0.044 0.000 2.245 146 M HA 0.451 4.931 4.480 -0.000 0.000 0.330 146 M C -2.646 173.527 176.300 -0.212 0.000 1.098 146 M CA -1.991 53.225 55.300 -0.140 0.000 1.172 146 M CB -0.908 31.679 32.600 -0.022 0.000 1.467 146 M HN -0.091 nan 8.290 nan 0.000 0.454 147 P HA 0.156 nan 4.420 nan 0.000 0.276 147 P C 0.772 178.034 177.300 -0.063 0.000 1.264 147 P CA 0.121 63.145 63.100 -0.127 0.000 0.769 147 P CB 0.329 31.930 31.700 -0.165 0.000 0.840 148 G N 3.796 112.560 108.800 -0.060 0.000 2.442 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 148 G C 1.416 176.462 174.900 0.243 0.000 1.141 148 G CA 0.556 45.578 45.100 -0.130 0.000 0.763 148 G HN 0.711 nan 8.290 nan 0.000 0.554 149 H N 1.236 120.417 119.070 0.186 0.000 2.456 149 H HA -0.066 4.490 4.556 -0.000 0.000 0.296 149 H C 2.360 177.763 175.328 0.125 0.000 1.079 149 H CA 1.238 57.386 56.048 0.166 0.000 1.322 149 H CB -0.614 29.208 29.762 0.101 0.000 1.388 149 H HN 0.564 nan 8.280 nan 0.000 0.538 150 I N -0.465 119.755 120.570 -0.585 0.000 3.111 150 I HA 0.047 4.217 4.170 -0.000 0.000 0.272 150 I C -0.118 175.854 176.117 -0.243 0.000 1.268 150 I CA 0.098 61.150 61.300 -0.413 0.000 1.467 150 I CB -0.493 37.204 38.000 -0.505 0.000 1.087 150 I HN -0.039 nan 8.210 nan 0.000 0.467 151 H N 2.461 121.489 119.070 -0.070 0.000 2.502 151 H HA 0.534 5.090 4.556 -0.000 0.000 0.327 151 H C -0.487 174.873 175.328 0.053 0.000 1.099 151 H CA -0.478 55.572 56.048 0.003 0.000 1.323 151 H CB 1.033 30.804 29.762 0.015 0.000 1.450 151 H HN 0.111 nan 8.280 nan 0.000 0.502 152 K N 2.607 123.093 120.400 0.144 0.000 2.507 152 K HA 0.249 4.569 4.320 -0.000 0.000 0.252 152 K C -0.717 175.939 176.600 0.094 0.000 0.943 152 K CA -1.187 55.161 56.287 0.101 0.000 0.808 152 K CB 1.080 33.607 32.500 0.045 0.000 1.142 152 K HN 0.359 nan 8.250 nan 0.000 0.426 153 K N 2.212 122.671 120.400 0.098 0.000 2.504 153 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 153 K C -0.164 176.472 176.600 0.059 0.000 1.025 153 K CA 1.168 57.506 56.287 0.086 0.000 1.093 153 K CB 0.225 32.772 32.500 0.079 0.000 0.873 153 K HN 0.800 nan 8.250 nan 0.000 0.483 154 G N 3.219 112.052 108.800 0.055 0.000 2.588 154 G HA2 0.229 4.189 3.960 -0.000 0.000 0.281 154 G HA3 0.229 4.189 3.960 -0.000 0.000 0.281 154 G C -0.674 174.248 174.900 0.036 0.000 1.223 154 G CA -0.739 44.380 45.100 0.032 0.000 0.871 154 G HN 0.486 nan 8.290 nan 0.000 0.492 155 R N -0.672 119.837 120.500 0.015 0.000 2.362 155 R HA 0.342 4.682 4.340 -0.000 0.000 0.227 155 R C 0.056 176.379 176.300 0.040 0.000 0.905 155 R CA -0.032 56.103 56.100 0.058 0.000 1.067 155 R CB 0.453 30.827 30.300 0.123 0.000 1.078 155 R HN 0.187 nan 8.270 nan 0.000 0.516 156 I N 1.269 121.813 120.570 -0.043 0.000 2.336 156 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 156 I C 0.695 176.673 176.117 -0.233 0.000 0.991 156 I CA -1.121 60.124 61.300 -0.092 0.000 1.227 156 I CB 1.135 39.078 38.000 -0.094 0.000 1.366 156 I HN 0.020 nan 8.210 nan 0.000 0.466 157 G N 7.007 115.512 108.800 -0.492 0.000 2.338 157 G HA2 0.670 4.630 3.960 -0.000 0.000 0.298 157 G HA3 0.670 4.630 3.960 -0.000 0.000 0.298 157 G C -0.485 173.937 174.900 -0.796 0.000 1.140 157 G CA -0.355 44.027 45.100 -1.197 0.000 0.860 157 G HN 0.505 nan 8.290 nan 0.000 0.470 158 I N 1.815 122.198 120.570 -0.310 0.000 2.465 158 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 158 I C -0.680 175.667 176.117 0.383 0.000 1.014 158 I CA -1.079 60.274 61.300 0.087 0.000 1.093 158 I CB 2.257 40.309 38.000 0.086 0.000 1.267 158 I HN 0.275 nan 8.210 nan 0.000 0.431 159 V N 5.433 125.599 119.914 0.419 0.000 2.638 159 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 159 V C -0.946 175.360 176.094 0.353 0.000 1.052 159 V CA 0.046 62.573 62.300 0.378 0.000 0.885 159 V CB 2.139 34.192 31.823 0.383 0.000 0.999 159 V HN 0.810 nan 8.190 nan 0.000 0.424 160 S N 5.356 121.206 115.700 0.250 0.000 2.537 160 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 160 S C 0.213 174.875 174.600 0.103 0.000 1.142 160 S CA -0.724 57.624 58.200 0.246 0.000 0.870 160 S CB 2.182 65.479 63.200 0.163 0.000 1.112 160 S HN 0.827 nan 8.310 nan 0.000 0.466 161 R N 1.146 121.720 120.500 0.125 0.000 2.310 161 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 161 R C 0.338 176.637 176.300 -0.002 0.000 0.933 161 R CA 0.459 56.554 56.100 -0.007 0.000 1.054 161 R CB 0.103 30.417 30.300 0.024 0.000 0.985 161 R HN 0.736 nan 8.270 nan 0.000 0.489 162 S N -2.371 113.340 115.700 0.018 0.000 2.726 162 S HA 0.610 5.080 4.470 -0.000 0.000 0.308 162 S C 0.745 175.288 174.600 -0.095 0.000 1.115 162 S CA -0.736 57.447 58.200 -0.029 0.000 0.965 162 S CB 1.965 65.159 63.200 -0.011 0.000 1.145 162 S HN 0.076 nan 8.310 nan 0.000 0.532 163 G N 0.667 109.360 108.800 -0.178 0.000 2.682 163 G HA2 0.096 4.056 3.960 -0.000 0.000 0.221 163 G HA3 0.096 4.056 3.960 -0.000 0.000 0.221 163 G C 1.409 175.791 174.900 -0.865 0.000 1.386 163 G CA 0.663 45.546 45.100 -0.362 0.000 0.909 163 G HN 0.919 nan 8.290 nan 0.000 0.558 164 T N 0.039 114.137 114.554 -0.761 0.000 2.803 164 T HA -0.128 4.221 4.350 -0.000 0.000 0.269 164 T C 2.333 176.805 174.700 -0.380 0.000 1.052 164 T CA 1.474 63.124 62.100 -0.750 0.000 1.136 164 T CB -0.268 68.457 68.868 -0.238 0.000 0.864 164 T HN 0.106 nan 8.240 nan 0.000 0.467 165 L N 1.740 122.828 121.223 -0.225 0.000 2.201 165 L HA 0.039 4.379 4.340 -0.000 0.000 0.212 165 L C 2.428 179.260 176.870 -0.063 0.000 1.105 165 L CA 1.737 56.521 54.840 -0.093 0.000 0.775 165 L CB -1.210 40.841 42.059 -0.012 0.000 0.913 165 L HN 0.266 nan 8.230 nan 0.000 0.440 166 T N -1.146 113.341 114.554 -0.112 0.000 2.737 166 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 166 T C 1.702 176.477 174.700 0.125 0.000 1.038 166 T CA 1.610 63.721 62.100 0.019 0.000 1.144 166 T CB -0.421 68.471 68.868 0.040 0.000 0.866 166 T HN 0.273 nan 8.240 nan 0.000 0.434 167 Y N 1.874 122.182 120.300 0.012 0.000 2.151 167 Y HA -0.092 4.458 4.550 -0.000 0.000 0.284 167 Y C 2.600 178.477 175.900 -0.038 0.000 1.166 167 Y CA 0.122 58.198 58.100 -0.041 0.000 1.163 167 Y CB -1.119 37.323 38.460 -0.030 0.000 0.974 167 Y HN 0.140 nan 8.280 nan 0.000 0.511 168 E N 0.184 120.452 120.200 0.114 0.000 2.070 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 168 E C 2.449 179.091 176.600 0.070 0.000 1.004 168 E CA 1.373 57.817 56.400 0.073 0.000 0.805 168 E CB -0.469 29.231 29.700 -0.001 0.000 0.744 168 E HN 0.380 nan 8.360 nan 0.000 0.451 169 A N 0.382 123.225 122.820 0.039 0.000 1.902 169 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 169 A C 2.655 180.243 177.584 0.007 0.000 1.181 169 A CA 1.650 53.700 52.037 0.021 0.000 0.623 169 A CB -0.738 18.286 19.000 0.041 0.000 0.818 169 A HN 0.168 nan 8.150 nan 0.000 0.443 170 V N -0.392 119.528 119.914 0.010 0.000 2.261 170 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 170 V C 2.512 178.561 176.094 -0.075 0.000 1.047 170 V CA 2.612 64.869 62.300 -0.072 0.000 1.015 170 V CB -0.980 30.696 31.823 -0.245 0.000 0.642 170 V HN 0.866 nan 8.190 nan 0.000 0.446 171 H N 0.259 119.252 119.070 -0.129 0.000 2.319 171 H HA -0.205 4.351 4.556 -0.000 0.000 0.299 171 H C 2.333 177.612 175.328 -0.081 0.000 1.092 171 H CA 2.382 58.364 56.048 -0.111 0.000 1.302 171 H CB -0.145 29.569 29.762 -0.081 0.000 1.373 171 H HN 0.489 nan 8.280 nan 0.000 0.497 172 Q N -0.713 119.002 119.800 -0.142 0.000 2.096 172 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 172 Q C 2.393 178.281 176.000 -0.185 0.000 0.982 172 Q CA 2.238 57.925 55.803 -0.193 0.000 0.850 172 Q CB -0.074 28.615 28.738 -0.083 0.000 0.901 172 Q HN 0.750 nan 8.270 nan 0.000 0.422 173 T N -1.867 112.610 114.554 -0.129 0.000 2.867 173 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 173 T C 2.063 176.685 174.700 -0.130 0.000 1.057 173 T CA 1.563 63.594 62.100 -0.113 0.000 1.136 173 T CB -0.657 68.159 68.868 -0.087 0.000 0.874 173 T HN 0.446 nan 8.240 nan 0.000 0.466 174 T N -0.248 114.213 114.554 -0.155 0.000 2.896 174 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 174 T C 2.083 176.678 174.700 -0.174 0.000 1.050 174 T CA 0.486 62.505 62.100 -0.135 0.000 1.140 174 T CB -0.386 68.417 68.868 -0.110 0.000 0.877 174 T HN 0.157 nan 8.240 nan 0.000 0.457 175 Q N 1.425 121.056 119.800 -0.282 0.000 2.170 175 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 175 Q C 2.545 178.419 176.000 -0.209 0.000 0.976 175 Q CA 1.522 57.164 55.803 -0.267 0.000 0.858 175 Q CB -0.776 27.740 28.738 -0.370 0.000 0.907 175 Q HN 0.760 nan 8.270 nan 0.000 0.433 176 V N -3.615 116.176 119.914 -0.206 0.000 3.633 176 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 176 V C 1.114 177.129 176.094 -0.132 0.000 1.305 176 V CA 0.696 62.845 62.300 -0.251 0.000 1.153 176 V CB -0.398 31.268 31.823 -0.261 0.000 0.950 176 V HN 0.320 nan 8.190 nan 0.000 0.432 177 G N 0.681 109.427 108.800 -0.090 0.000 2.160 177 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 177 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 177 G C 0.381 175.267 174.900 -0.023 0.000 1.008 177 G CA 0.769 45.847 45.100 -0.036 0.000 0.724 177 G HN 0.555 nan 8.290 nan 0.000 0.514 178 L N -0.131 121.055 121.223 -0.062 0.000 2.357 178 L HA 0.471 4.811 4.340 -0.000 0.000 0.211 178 L C 1.868 178.679 176.870 -0.098 0.000 1.075 178 L CA 0.846 55.611 54.840 -0.125 0.000 0.830 178 L CB -0.231 41.673 42.059 -0.258 0.000 0.996 178 L HN 1.131 nan 8.230 nan 0.000 0.467 179 G N 0.519 109.278 108.800 -0.068 0.000 2.860 179 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.553 179 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.553 179 G C -0.853 174.031 174.900 -0.027 0.000 1.439 179 G CA -0.674 44.409 45.100 -0.029 0.000 0.879 179 G HN 0.220 nan 8.290 nan 0.000 0.545 180 Q N -0.646 119.163 119.800 0.016 0.000 2.353 180 Q HA 0.686 5.025 4.340 -0.000 0.000 0.268 180 Q C 1.122 177.140 176.000 0.031 0.000 1.045 180 Q CA -0.156 55.654 55.803 0.012 0.000 0.811 180 Q CB 1.944 30.720 28.738 0.064 0.000 1.305 180 Q HN 0.978 nan 8.270 nan 0.000 0.447 181 S N 1.550 117.246 115.700 -0.006 0.000 2.371 181 S HA 0.210 4.680 4.470 -0.000 0.000 0.221 181 S C 0.292 174.918 174.600 0.044 0.000 1.036 181 S CA 0.310 58.543 58.200 0.055 0.000 0.965 181 S CB 0.209 63.440 63.200 0.052 0.000 0.845 181 S HN 0.476 nan 8.310 nan 0.000 0.475 182 L N -0.136 121.050 121.223 -0.061 0.000 2.549 182 L HA 0.622 4.962 4.340 -0.000 0.000 0.259 182 L C -1.815 175.070 176.870 0.024 0.000 0.934 182 L CA -0.606 54.188 54.840 -0.075 0.000 0.865 182 L CB 1.879 43.748 42.059 -0.318 0.000 1.352 182 L HN 0.403 nan 8.230 nan 0.000 0.410 183 C N 4.705 124.042 119.300 0.061 0.000 2.369 183 C HA 0.898 5.358 4.460 -0.000 0.000 0.322 183 C C -1.001 174.058 174.990 0.114 0.000 1.258 183 C CA -0.375 58.721 59.018 0.130 0.000 1.487 183 C CB 0.810 28.646 27.740 0.160 0.000 2.165 183 C HN 0.616 nan 8.230 nan 0.000 0.483 184 V N 5.760 125.771 119.914 0.161 0.000 2.407 184 V HA 0.606 4.725 4.120 -0.000 0.000 0.291 184 V C 0.786 176.920 176.094 0.067 0.000 1.018 184 V CA -0.118 62.227 62.300 0.075 0.000 0.842 184 V CB 1.536 33.366 31.823 0.012 0.000 0.996 184 V HN 1.095 nan 8.190 nan 0.000 0.426 185 G N 4.205 113.030 108.800 0.041 0.000 2.350 185 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 185 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 185 G C 0.740 175.616 174.900 -0.039 0.000 1.094 185 G CA -0.425 44.688 45.100 0.022 0.000 0.953 185 G HN 0.943 nan 8.290 nan 0.000 0.420 186 I N 1.186 121.700 120.570 -0.093 0.000 3.564 186 I HA 0.405 4.574 4.170 -0.000 0.000 0.294 186 I C 0.975 177.010 176.117 -0.136 0.000 1.289 186 I CA 0.297 61.508 61.300 -0.148 0.000 1.325 186 I CB -0.520 37.318 38.000 -0.270 0.000 1.039 186 I HN 0.664 nan 8.210 nan 0.000 0.474 187 G N 0.801 109.538 108.800 -0.105 0.000 2.663 187 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 187 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 187 G C 0.188 175.032 174.900 -0.094 0.000 1.288 187 G CA -0.512 44.538 45.100 -0.084 0.000 0.836 187 G HN 0.464 nan 8.290 nan 0.000 0.584 188 G N -0.459 108.301 108.800 -0.067 0.000 3.337 188 G HA2 0.449 4.409 3.960 -0.000 0.000 0.246 188 G HA3 0.449 4.409 3.960 -0.000 0.000 0.246 188 G C -0.002 174.856 174.900 -0.070 0.000 1.131 188 G CA 0.610 45.673 45.100 -0.062 0.000 0.773 188 G HN 0.647 nan 8.290 nan 0.000 0.544 189 D N 0.535 120.887 120.400 -0.080 0.000 2.253 189 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 189 D C -1.009 175.193 176.300 -0.163 0.000 1.049 189 D CA -1.949 52.003 54.000 -0.080 0.000 0.929 189 D CB 2.347 43.126 40.800 -0.035 0.000 1.176 189 D HN -0.049 nan 8.370 nan 0.000 0.437 190 P HA -0.049 nan 4.420 nan 0.000 0.219 190 P C -0.231 176.539 177.300 -0.883 0.000 1.150 190 P CA 0.751 63.526 63.100 -0.542 0.000 0.814 190 P CB 0.294 31.644 31.700 -0.584 0.000 0.787 191 F N 1.265 121.187 119.950 -0.045 0.000 2.460 191 F HA 0.364 4.891 4.527 -0.000 0.000 0.341 191 F C 0.609 176.376 175.800 -0.056 0.000 1.130 191 F CA -0.816 57.155 58.000 -0.049 0.000 0.962 191 F CB 1.036 40.011 39.000 -0.042 0.000 1.171 191 F HN -0.042 nan 8.300 nan 0.000 0.436 192 N N -0.226 118.495 118.700 0.036 0.000 2.902 192 N HA 0.537 5.277 4.740 -0.000 0.000 0.268 192 N C 0.386 175.901 175.510 0.009 0.000 1.450 192 N CA -0.831 52.220 53.050 0.002 0.000 0.819 192 N CB 0.872 39.320 38.487 -0.064 0.000 1.540 192 N HN 0.398 nan 8.380 nan 0.000 0.545 193 G N -1.755 107.056 108.800 0.018 0.000 2.777 193 G HA2 0.181 4.141 3.960 -0.000 0.000 0.211 193 G HA3 0.181 4.141 3.960 -0.000 0.000 0.211 193 G C -0.482 174.509 174.900 0.152 0.000 1.149 193 G CA 0.534 45.687 45.100 0.089 0.000 0.785 193 G HN 0.576 nan 8.290 nan 0.000 0.536 194 T N 0.752 115.316 114.554 0.016 0.000 2.971 194 T HA 0.445 4.795 4.350 -0.000 0.000 0.304 194 T C -1.294 173.316 174.700 -0.151 0.000 1.038 194 T CA -0.728 61.340 62.100 -0.053 0.000 1.007 194 T CB 2.475 71.291 68.868 -0.086 0.000 1.055 194 T HN 0.292 nan 8.240 nan 0.000 0.451 195 D N 0.993 121.289 120.400 -0.173 0.000 2.588 195 D HA 0.432 5.072 4.640 -0.000 0.000 0.268 195 D C 0.860 176.996 176.300 -0.272 0.000 1.176 195 D CA -1.102 52.741 54.000 -0.262 0.000 1.080 195 D CB 0.266 40.968 40.800 -0.164 0.000 1.186 195 D HN 0.258 nan 8.370 nan 0.000 0.619 196 F N -0.289 119.582 119.950 -0.131 0.000 2.102 196 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 196 F C 2.658 178.308 175.800 -0.249 0.000 1.105 196 F CA 1.608 59.522 58.000 -0.143 0.000 1.239 196 F CB -1.177 37.775 39.000 -0.080 0.000 0.991 196 F HN 0.294 nan 8.300 nan 0.000 0.474 197 T N -0.408 114.082 114.554 -0.107 0.000 2.759 197 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 197 T C 1.518 175.880 174.700 -0.563 0.000 1.042 197 T CA 1.677 63.482 62.100 -0.491 0.000 1.140 197 T CB -0.416 68.137 68.868 -0.525 0.000 0.864 197 T HN 0.191 nan 8.240 nan 0.000 0.455 198 D N 0.605 120.785 120.400 -0.366 0.000 2.123 198 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 198 D C 2.319 178.390 176.300 -0.382 0.000 0.992 198 D CA 1.020 54.816 54.000 -0.341 0.000 0.833 198 D CB -0.435 40.209 40.800 -0.261 0.000 0.954 198 D HN 0.427 nan 8.370 nan 0.000 0.455 199 C N 0.412 119.464 119.300 -0.414 0.000 2.486 199 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 199 C C 2.960 177.439 174.990 -0.851 0.000 1.302 199 C CA -0.176 58.429 59.018 -0.688 0.000 1.720 199 C CB -1.006 26.320 27.740 -0.691 0.000 2.030 199 C HN 0.343 nan 8.230 nan 0.000 0.490 200 L N 1.144 122.105 121.223 -0.436 0.000 2.042 200 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 200 L C 2.740 179.624 176.870 0.024 0.000 1.076 200 L CA 1.867 56.658 54.840 -0.083 0.000 0.749 200 L CB -0.756 41.345 42.059 0.070 0.000 0.893 200 L HN 0.338 nan 8.230 nan 0.000 0.432 201 E N 0.899 120.985 120.200 -0.191 0.000 2.058 201 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 201 E C 2.063 178.687 176.600 0.041 0.000 0.997 201 E CA 1.593 57.991 56.400 -0.004 0.000 0.801 201 E CB -0.092 29.493 29.700 -0.192 0.000 0.746 201 E HN 0.256 nan 8.360 nan 0.000 0.450 202 I N 0.281 120.795 120.570 -0.093 0.000 2.202 202 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 202 I C 2.072 178.322 176.117 0.222 0.000 1.091 202 I CA 1.066 62.376 61.300 0.017 0.000 1.368 202 I CB -1.268 36.675 38.000 -0.096 0.000 1.058 202 I HN 0.121 nan 8.210 nan 0.000 0.410 203 F N 1.125 121.132 119.950 0.096 0.000 2.126 203 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 203 F C 2.584 178.462 175.800 0.130 0.000 1.096 203 F CA 0.904 58.971 58.000 0.111 0.000 1.255 203 F CB -1.515 37.542 39.000 0.094 0.000 0.997 203 F HN 0.021 nan 8.300 nan 0.000 0.479 204 L N -0.295 121.136 121.223 0.346 0.000 2.131 204 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 204 L C 1.551 178.536 176.870 0.192 0.000 1.092 204 L CA 1.238 56.227 54.840 0.250 0.000 0.759 204 L CB -0.523 41.692 42.059 0.260 0.000 0.903 204 L HN 0.159 nan 8.230 nan 0.000 0.435 205 N N -0.745 118.072 118.700 0.195 0.000 2.280 205 N HA -0.009 4.731 4.740 -0.000 0.000 0.192 205 N C -0.115 175.484 175.510 0.148 0.000 1.109 205 N CA 0.190 53.328 53.050 0.147 0.000 0.855 205 N CB 0.117 38.681 38.487 0.128 0.000 0.974 205 N HN 0.199 nan 8.380 nan 0.000 0.482 206 D N 1.057 121.581 120.400 0.206 0.000 2.347 206 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 206 D C -1.691 174.702 176.300 0.154 0.000 1.149 206 D CA -2.131 51.998 54.000 0.215 0.000 0.850 206 D CB 1.820 42.856 40.800 0.393 0.000 1.061 206 D HN -0.087 nan 8.370 nan 0.000 0.487 207 P HA -0.100 nan 4.420 nan 0.000 0.218 207 P C 0.821 178.171 177.300 0.083 0.000 1.148 207 P CA 1.079 64.222 63.100 0.072 0.000 0.822 207 P CB 0.189 31.915 31.700 0.043 0.000 0.784 208 A N -1.592 121.290 122.820 0.103 0.000 2.168 208 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 208 A C 0.992 178.650 177.584 0.123 0.000 1.152 208 A CA 1.050 53.155 52.037 0.112 0.000 0.716 208 A CB -1.111 17.967 19.000 0.130 0.000 0.794 208 A HN 0.131 nan 8.150 nan 0.000 0.465 209 T N 0.534 115.167 114.554 0.132 0.000 2.753 209 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 209 T C 0.385 175.138 174.700 0.087 0.000 0.981 209 T CA -0.232 61.918 62.100 0.084 0.000 0.956 209 T CB 1.230 70.134 68.868 0.059 0.000 0.936 209 T HN 0.463 nan 8.240 nan 0.000 0.463 210 E N 1.763 122.033 120.200 0.118 0.000 2.431 210 E HA 0.273 4.623 4.350 -0.000 0.000 0.200 210 E C 1.059 177.690 176.600 0.053 0.000 0.995 210 E CA -0.381 56.066 56.400 0.079 0.000 0.915 210 E CB 0.771 30.540 29.700 0.114 0.000 0.930 210 E HN 0.689 nan 8.360 nan 0.000 0.496 211 G N 0.631 109.564 108.800 0.222 0.000 2.690 211 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 211 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 211 G C -1.332 173.624 174.900 0.094 0.000 1.403 211 G CA -0.636 44.609 45.100 0.241 0.000 0.864 211 G HN -0.040 nan 8.290 nan 0.000 0.480 212 I N 0.239 120.855 120.570 0.077 0.000 2.647 212 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 212 I C -0.818 175.330 176.117 0.053 0.000 1.078 212 I CA -0.823 60.482 61.300 0.007 0.000 1.048 212 I CB 2.666 40.733 38.000 0.111 0.000 1.239 212 I HN 0.199 nan 8.210 nan 0.000 0.421 213 I N 5.976 126.568 120.570 0.036 0.000 2.436 213 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 213 I C -1.003 175.186 176.117 0.120 0.000 1.010 213 I CA -0.622 60.722 61.300 0.073 0.000 1.098 213 I CB 2.225 40.259 38.000 0.058 0.000 1.266 213 I HN 0.343 nan 8.210 nan 0.000 0.434 214 L N 8.057 129.336 121.223 0.092 0.000 2.325 214 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 214 L C -1.214 175.684 176.870 0.045 0.000 1.004 214 L CA -0.379 54.501 54.840 0.067 0.000 0.823 214 L CB 1.210 43.214 42.059 -0.093 0.000 1.236 214 L HN 0.502 nan 8.230 nan 0.000 0.415 215 I N 5.290 125.946 120.570 0.144 0.000 2.339 215 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 215 I C 0.582 176.820 176.117 0.203 0.000 0.994 215 I CA -0.243 61.158 61.300 0.168 0.000 1.191 215 I CB 1.534 39.654 38.000 0.200 0.000 1.343 215 I HN 0.723 nan 8.210 nan 0.000 0.458 216 G N 4.915 113.766 108.800 0.086 0.000 3.211 216 G HA2 0.851 4.811 3.960 -0.000 0.000 0.262 216 G HA3 0.851 4.811 3.960 -0.000 0.000 0.262 216 G C -1.236 173.694 174.900 0.049 0.000 1.352 216 G CA -0.322 44.863 45.100 0.143 0.000 1.004 216 G HN 0.650 nan 8.290 nan 0.000 0.559 217 E N -1.977 118.247 120.200 0.039 0.000 2.402 217 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 217 E C -0.437 176.154 176.600 -0.014 0.000 1.131 217 E CA -0.985 55.409 56.400 -0.010 0.000 0.884 217 E CB 0.824 30.539 29.700 0.025 0.000 1.564 217 E HN 0.774 nan 8.360 nan 0.000 0.456 218 I N -1.090 119.465 120.570 -0.025 0.000 3.112 218 I HA 0.570 4.740 4.170 -0.000 0.000 0.284 218 I C 0.685 176.792 176.117 -0.016 0.000 1.227 218 I CA 0.558 61.843 61.300 -0.024 0.000 1.369 218 I CB -0.065 37.921 38.000 -0.024 0.000 1.376 218 I HN 0.876 nan 8.210 nan 0.000 0.608 219 G N 1.732 110.520 108.800 -0.020 0.000 2.895 219 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 219 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 219 G C 0.033 174.914 174.900 -0.032 0.000 1.108 219 G CA -0.317 44.765 45.100 -0.030 0.000 0.761 219 G HN 2.464 nan 8.290 nan 0.000 0.611 220 G N 1.231 110.003 108.800 -0.046 0.000 2.645 220 G HA2 0.193 4.153 3.960 -0.000 0.000 0.246 220 G HA3 0.193 4.153 3.960 -0.000 0.000 0.246 220 G C 0.531 175.421 174.900 -0.017 0.000 1.322 220 G CA 0.769 45.837 45.100 -0.053 0.000 0.898 220 G HN 2.669 nan 8.290 nan 0.000 0.573 221 N N -0.788 117.908 118.700 -0.007 0.000 2.390 221 N HA 0.448 5.188 4.740 -0.000 0.000 0.259 221 N C 1.327 176.867 175.510 0.051 0.000 1.395 221 N CA 1.175 54.235 53.050 0.017 0.000 0.852 221 N CB 0.258 38.751 38.487 0.009 0.000 1.371 221 N HN 1.304 nan 8.380 nan 0.000 0.491 222 A N 1.036 123.910 122.820 0.091 0.000 1.969 222 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 222 A C 1.883 179.638 177.584 0.285 0.000 1.169 222 A CA 1.304 53.455 52.037 0.190 0.000 0.635 222 A CB -0.262 18.836 19.000 0.163 0.000 0.810 222 A HN 0.296 nan 8.150 nan 0.000 0.445 223 E N 0.155 120.457 120.200 0.172 0.000 2.072 223 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 223 E C 1.909 178.480 176.600 -0.049 0.000 0.985 223 E CA 1.506 57.860 56.400 -0.077 0.000 0.801 223 E CB -0.221 29.408 29.700 -0.119 0.000 0.750 223 E HN 0.707 nan 8.360 nan 0.000 0.452 224 E N 0.277 120.477 120.200 0.000 0.000 2.072 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 224 E C 1.678 178.297 176.600 0.031 0.000 0.985 224 E CA 1.026 57.430 56.400 0.006 0.000 0.801 224 E CB -0.078 29.627 29.700 0.009 0.000 0.750 224 E HN 0.163 nan 8.360 nan 0.000 0.452 225 N N 0.362 119.093 118.700 0.051 0.000 2.166 225 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 225 N C 1.589 177.155 175.510 0.093 0.000 1.019 225 N CA 1.343 54.433 53.050 0.067 0.000 0.856 225 N CB -0.423 38.100 38.487 0.060 0.000 0.993 225 N HN 0.191 nan 8.380 nan 0.000 0.426 226 A N 0.919 123.788 122.820 0.081 0.000 1.902 226 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 226 A C 2.363 180.011 177.584 0.107 0.000 1.181 226 A CA 1.875 53.964 52.037 0.088 0.000 0.623 226 A CB -0.876 18.098 19.000 -0.045 0.000 0.818 226 A HN 0.305 nan 8.150 nan 0.000 0.443 227 A N -0.197 122.645 122.820 0.036 0.000 1.883 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 227 A C 2.017 179.636 177.584 0.058 0.000 1.186 227 A CA 2.010 54.063 52.037 0.027 0.000 0.624 227 A CB -0.658 18.339 19.000 -0.004 0.000 0.822 227 A HN 0.665 nan 8.150 nan 0.000 0.444 228 E N -1.322 118.921 120.200 0.072 0.000 2.085 228 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 228 E C 1.730 178.396 176.600 0.111 0.000 0.994 228 E CA 1.556 58.003 56.400 0.078 0.000 0.801 228 E CB -0.316 29.433 29.700 0.080 0.000 0.743 228 E HN 0.590 nan 8.360 nan 0.000 0.453 229 F N 0.939 120.885 119.950 -0.008 0.000 2.102 229 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 229 F C 1.803 177.609 175.800 0.010 0.000 1.105 229 F CA 1.487 59.461 58.000 -0.043 0.000 1.239 229 F CB -0.204 38.726 39.000 -0.116 0.000 0.991 229 F HN 0.016 nan 8.300 nan 0.000 0.474 230 L N 0.104 121.338 121.223 0.018 0.000 2.201 230 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 230 L C 2.502 179.326 176.870 -0.078 0.000 1.105 230 L CA 1.328 56.131 54.840 -0.061 0.000 0.775 230 L CB -0.691 41.403 42.059 0.059 0.000 0.913 230 L HN 0.142 nan 8.230 nan 0.000 0.440 231 K N -0.402 119.975 120.400 -0.039 0.000 2.097 231 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 231 K C 2.200 178.769 176.600 -0.051 0.000 1.049 231 K CA 1.147 57.416 56.287 -0.031 0.000 0.933 231 K CB 0.201 32.696 32.500 -0.008 0.000 0.717 231 K HN 0.318 nan 8.250 nan 0.000 0.442 232 Q N -0.956 118.809 119.800 -0.058 0.000 2.134 232 Q HA -0.059 4.281 4.340 -0.000 0.000 0.195 232 Q C 1.739 177.657 176.000 -0.136 0.000 0.958 232 Q CA 1.161 56.930 55.803 -0.057 0.000 0.840 232 Q CB 0.021 28.786 28.738 0.045 0.000 0.918 232 Q HN 0.596 nan 8.270 nan 0.000 0.467 233 H N -0.414 118.382 119.070 -0.457 0.000 2.563 233 H HA 0.117 4.673 4.556 -0.000 0.000 0.264 233 H C 0.530 175.687 175.328 -0.285 0.000 0.957 233 H CA 0.193 55.965 56.048 -0.461 0.000 1.173 233 H CB 0.600 29.818 29.762 -0.906 0.000 1.420 233 H HN 0.095 nan 8.280 nan 0.000 0.551 234 N N 0.670 119.304 118.700 -0.109 0.000 2.416 234 N HA 0.052 4.792 4.740 -0.000 0.000 0.267 234 N C -1.020 174.463 175.510 -0.044 0.000 1.294 234 N CA -0.098 52.923 53.050 -0.049 0.000 0.891 234 N CB 0.613 39.091 38.487 -0.015 0.000 1.238 234 N HN -0.058 nan 8.380 nan 0.000 0.508 235 S N -1.137 114.528 115.700 -0.059 0.000 2.718 235 S HA 0.920 5.389 4.470 -0.000 0.000 0.300 235 S C 0.065 174.635 174.600 -0.050 0.000 1.117 235 S CA -0.027 58.142 58.200 -0.050 0.000 1.002 235 S CB 1.568 64.735 63.200 -0.054 0.000 1.092 235 S HN 0.542 nan 8.310 nan 0.000 0.542 236 G N 1.545 110.319 108.800 -0.043 0.000 2.570 236 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 236 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 236 G C -2.688 172.190 174.900 -0.037 0.000 1.257 236 G CA -0.762 44.313 45.100 -0.041 0.000 0.846 236 G HN 0.483 nan 8.290 nan 0.000 0.627 237 P HA -0.034 nan 4.420 nan 0.000 0.217 237 P C 1.162 178.438 177.300 -0.039 0.000 1.148 237 P CA 1.541 64.620 63.100 -0.035 0.000 0.828 237 P CB 0.017 31.698 31.700 -0.031 0.000 0.783 238 K N -0.298 120.081 120.400 -0.036 0.000 2.570 238 K HA 0.164 4.484 4.320 -0.000 0.000 0.210 238 K C 0.304 176.882 176.600 -0.036 0.000 1.048 238 K CA -0.203 56.061 56.287 -0.037 0.000 1.167 238 K CB 0.083 32.566 32.500 -0.028 0.000 0.892 238 K HN 0.154 nan 8.250 nan 0.000 0.480 239 S N 0.855 116.532 115.700 -0.038 0.000 2.568 239 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 239 S C -0.016 174.559 174.600 -0.042 0.000 1.338 239 S CA -0.427 57.754 58.200 -0.031 0.000 1.045 239 S CB 0.771 63.952 63.200 -0.031 0.000 0.873 239 S HN 0.105 nan 8.310 nan 0.000 0.516 240 K N 2.659 123.046 120.400 -0.022 0.000 2.143 240 K HA 0.420 4.740 4.320 -0.000 0.000 0.272 240 K C -2.492 174.088 176.600 -0.033 0.000 1.001 240 K CA -2.202 54.059 56.287 -0.042 0.000 0.915 240 K CB 0.629 33.133 32.500 0.007 0.000 1.047 240 K HN 0.523 nan 8.250 nan 0.000 0.458 241 P HA 0.038 nan 4.420 nan 0.000 0.271 241 P C -0.738 176.590 177.300 0.046 0.000 1.216 241 P CA -0.206 62.882 63.100 -0.021 0.000 0.771 241 P CB 0.774 32.444 31.700 -0.049 0.000 0.864 242 V N 4.015 123.961 119.914 0.053 0.000 2.588 242 V HA 0.368 4.487 4.120 -0.000 0.000 0.304 242 V C 0.241 176.372 176.094 0.063 0.000 1.042 242 V CA -0.711 61.631 62.300 0.070 0.000 0.877 242 V CB 2.326 34.191 31.823 0.069 0.000 0.996 242 V HN 0.291 nan 8.190 nan 0.000 0.425 243 V N 3.024 122.982 119.914 0.072 0.000 2.769 243 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 243 V C -0.187 175.946 176.094 0.064 0.000 1.061 243 V CA -0.216 62.125 62.300 0.070 0.000 0.931 243 V CB 2.288 34.161 31.823 0.084 0.000 1.010 243 V HN 0.928 nan 8.190 nan 0.000 0.433 244 S N 2.922 118.661 115.700 0.064 0.000 2.579 244 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 244 S C -1.886 172.791 174.600 0.129 0.000 1.141 244 S CA -0.423 57.812 58.200 0.059 0.000 0.843 244 S CB 1.646 64.831 63.200 -0.025 0.000 1.122 244 S HN 0.665 nan 8.310 nan 0.000 0.468 245 F N 3.759 123.701 119.950 -0.014 0.000 2.561 245 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 245 F C -1.771 174.020 175.800 -0.014 0.000 1.126 245 F CA -0.900 57.095 58.000 -0.008 0.000 0.918 245 F CB 1.157 40.159 39.000 0.004 0.000 1.199 245 F HN 0.412 nan 8.300 nan 0.000 0.444 246 I N 5.607 125.598 120.570 -0.964 0.000 2.382 246 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 246 I C 0.227 175.753 176.117 -0.986 0.000 1.002 246 I CA -0.833 60.070 61.300 -0.661 0.000 1.135 246 I CB 0.743 38.513 38.000 -0.383 0.000 1.288 246 I HN 0.763 nan 8.210 nan 0.000 0.448 247 A N 4.057 126.590 122.820 -0.478 0.000 2.371 247 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 247 A C 1.007 178.535 177.584 -0.093 0.000 1.089 247 A CA 0.506 52.461 52.037 -0.136 0.000 0.794 247 A CB 0.393 19.499 19.000 0.177 0.000 1.029 247 A HN 1.388 nan 8.150 nan 0.000 0.488 248 G N 0.182 108.971 108.800 -0.019 0.000 2.143 248 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.175 248 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.175 248 G C 0.467 175.352 174.900 -0.025 0.000 1.004 248 G CA 0.287 45.379 45.100 -0.013 0.000 0.671 248 G HN 1.011 nan 8.290 nan 0.000 0.512 249 L N 1.532 122.736 121.223 -0.032 0.000 2.191 249 L HA 0.130 4.470 4.340 -0.000 0.000 0.212 249 L C 2.726 179.595 176.870 -0.001 0.000 1.103 249 L CA 3.125 57.949 54.840 -0.027 0.000 0.769 249 L CB -0.345 41.702 42.059 -0.020 0.000 0.908 249 L HN 0.656 nan 8.230 nan 0.000 0.438 250 T N -3.902 110.661 114.554 0.015 0.000 3.092 250 T HA 0.472 4.822 4.350 -0.000 0.000 0.258 250 T C 0.742 175.450 174.700 0.012 0.000 1.031 250 T CA 0.111 62.221 62.100 0.017 0.000 0.925 250 T CB -0.248 68.636 68.868 0.027 0.000 1.036 250 T HN 0.238 nan 8.240 nan 0.000 0.544 251 A N 3.635 126.460 122.820 0.008 0.000 2.425 251 A HA 0.580 4.900 4.320 -0.000 0.000 0.249 251 A C -1.926 175.660 177.584 0.002 0.000 1.084 251 A CA -1.264 50.777 52.037 0.006 0.000 0.781 251 A CB -0.001 19.000 19.000 0.002 0.000 1.019 251 A HN 0.382 nan 8.150 nan 0.000 0.490 252 P HA 0.415 nan 4.420 nan 0.000 0.279 252 P C -2.848 174.451 177.300 -0.001 0.000 1.252 252 P CA -1.713 61.388 63.100 0.001 0.000 0.811 252 P CB 0.295 31.997 31.700 0.003 0.000 1.035 253 P HA 0.135 nan 4.420 nan 0.000 0.272 253 P C 0.967 178.266 177.300 -0.001 0.000 1.223 253 P CA 0.915 64.013 63.100 -0.002 0.000 0.784 253 P CB -0.018 31.680 31.700 -0.002 0.000 0.923 254 G N 0.760 109.559 108.800 -0.002 0.000 2.168 254 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 254 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 254 G C 0.004 174.904 174.900 0.000 0.000 0.977 254 G CA -0.227 44.873 45.100 -0.000 0.000 0.659 254 G HN 0.532 nan 8.290 nan 0.000 0.533 255 R N -0.120 120.380 120.500 -0.000 0.000 2.494 255 R HA 0.473 4.813 4.340 -0.000 0.000 0.305 255 R C 0.286 176.586 176.300 -0.001 0.000 0.959 255 R CA -1.121 54.979 56.100 0.001 0.000 0.864 255 R CB 1.201 31.502 30.300 0.002 0.000 1.159 255 R HN 0.373 nan 8.270 nan 0.000 0.446 256 R N 3.292 123.792 120.500 -0.000 0.000 2.404 256 R HA 0.078 4.418 4.340 -0.000 0.000 0.315 256 R C -0.243 176.057 176.300 -0.000 0.000 1.032 256 R CA 0.039 56.138 56.100 -0.002 0.000 0.992 256 R CB 0.467 30.767 30.300 -0.000 0.000 0.959 256 R HN 0.361 nan 8.270 nan 0.000 0.428 257 M N 4.801 124.400 119.600 -0.001 0.000 3.512 257 M HA 0.210 4.690 4.480 -0.000 0.000 0.231 257 M C 0.544 176.845 176.300 0.002 0.000 1.345 257 M CA 0.123 55.425 55.300 0.002 0.000 1.504 257 M CB -0.387 32.215 32.600 0.005 0.000 1.074 257 M HN 0.945 nan 8.290 nan 0.000 0.615 261 G N 0.224 108.994 108.800 -0.050 0.000 3.042 261 G HA2 0.448 4.407 3.960 -0.000 0.000 0.212 261 G HA3 0.448 4.407 3.960 -0.000 0.000 0.212 261 G C 0.594 175.462 174.900 -0.054 0.000 1.166 261 G CA 1.051 46.105 45.100 -0.076 0.000 0.767 261 G HN 1.282 nan 8.290 nan 0.000 0.546 262 A N 0.856 123.656 122.820 -0.032 0.000 2.910 262 A HA 0.702 5.021 4.320 -0.000 0.000 0.316 262 A C -0.596 176.978 177.584 -0.016 0.000 1.493 262 A CA -0.420 51.605 52.037 -0.021 0.000 1.150 262 A CB -0.295 18.699 19.000 -0.010 0.000 1.159 262 A HN 0.433 nan 8.150 nan 0.000 0.526 263 I N 1.586 122.144 120.570 -0.020 0.000 2.722 263 I HA 0.478 4.647 4.170 -0.000 0.000 0.292 263 I C -1.518 174.591 176.117 -0.015 0.000 1.267 263 I CA -1.083 60.209 61.300 -0.014 0.000 1.036 263 I CB 1.795 39.788 38.000 -0.010 0.000 1.281 263 I HN 0.375 nan 8.210 nan 0.000 0.423 264 I N 7.271 127.835 120.570 -0.011 0.000 2.312 264 I HA 0.587 4.756 4.170 -0.000 0.000 0.291 264 I C 0.139 176.252 176.117 -0.007 0.000 1.031 264 I CA -0.077 61.217 61.300 -0.011 0.000 1.293 264 I CB 1.244 39.238 38.000 -0.010 0.000 1.403 264 I HN 0.630 nan 8.210 nan 0.000 0.484 265 A N 4.140 126.956 122.820 -0.006 0.000 2.435 265 A HA 0.710 5.030 4.320 -0.000 0.000 0.304 265 A C 0.653 178.237 177.584 0.000 0.000 1.064 265 A CA -0.185 51.851 52.037 -0.001 0.000 0.727 265 A CB 1.419 20.420 19.000 0.001 0.000 1.284 265 A HN 0.989 nan 8.150 nan 0.000 0.415 266 G N 0.152 108.953 108.800 0.002 0.000 2.379 266 G HA2 0.144 4.104 3.960 -0.000 0.000 0.297 266 G HA3 0.144 4.104 3.960 -0.000 0.000 0.297 266 G C 1.646 176.547 174.900 0.001 0.000 1.004 266 G CA 1.566 46.668 45.100 0.003 0.000 0.921 266 G HN 2.837 nan 8.290 nan 0.000 0.511 267 G N -1.818 106.981 108.800 -0.001 0.000 2.168 267 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 267 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 267 G C 0.326 175.223 174.900 -0.004 0.000 0.977 267 G CA 1.280 46.378 45.100 -0.003 0.000 0.659 267 G HN 0.993 nan 8.290 nan 0.000 0.533 268 K N -0.947 119.450 120.400 -0.004 0.000 2.259 268 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 268 K C 1.040 177.634 176.600 -0.011 0.000 0.942 268 K CA -0.260 56.023 56.287 -0.006 0.000 0.816 268 K CB 1.793 34.291 32.500 -0.004 0.000 1.155 268 K HN 1.073 nan 8.250 nan 0.000 0.428 269 G N 0.864 109.656 108.800 -0.014 0.000 2.163 269 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 269 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 269 G C 0.423 175.310 174.900 -0.022 0.000 0.991 269 G CA -0.364 44.726 45.100 -0.018 0.000 0.653 269 G HN 0.862 nan 8.290 nan 0.000 0.518 270 G N -0.240 108.546 108.800 -0.022 0.000 2.554 270 G HA2 0.576 4.536 3.960 -0.000 0.000 0.238 270 G HA3 0.576 4.536 3.960 -0.000 0.000 0.238 270 G C 1.270 176.145 174.900 -0.042 0.000 1.259 270 G CA 0.793 45.877 45.100 -0.028 0.000 0.843 270 G HN 1.317 nan 8.290 nan 0.000 0.582 271 A N 1.603 124.390 122.820 -0.055 0.000 1.898 271 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 271 A C 2.396 179.929 177.584 -0.086 0.000 1.181 271 A CA 1.685 53.671 52.037 -0.086 0.000 0.620 271 A CB -0.349 18.583 19.000 -0.113 0.000 0.819 271 A HN 0.550 nan 8.150 nan 0.000 0.442 272 K N 0.171 120.534 120.400 -0.063 0.000 2.044 272 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 272 K C 1.802 178.373 176.600 -0.048 0.000 1.049 272 K CA 2.115 58.370 56.287 -0.053 0.000 0.927 272 K CB -0.309 32.170 32.500 -0.035 0.000 0.713 272 K HN 0.594 nan 8.250 nan 0.000 0.443 273 E N 0.394 120.570 120.200 -0.040 0.000 2.110 273 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 273 E C 2.012 178.587 176.600 -0.042 0.000 0.988 273 E CA 1.381 57.761 56.400 -0.033 0.000 0.804 273 E CB 0.016 29.701 29.700 -0.025 0.000 0.745 273 E HN 0.293 nan 8.360 nan 0.000 0.458 274 K N 0.240 120.607 120.400 -0.056 0.000 2.057 274 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 274 K C 2.145 178.695 176.600 -0.083 0.000 1.050 274 K CA 1.068 57.313 56.287 -0.070 0.000 0.935 274 K CB -0.141 32.309 32.500 -0.085 0.000 0.715 274 K HN 0.108 nan 8.250 nan 0.000 0.439 275 I N 0.951 121.467 120.570 -0.090 0.000 2.179 275 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 275 I C 2.224 178.309 176.117 -0.054 0.000 1.088 275 I CA 1.307 62.556 61.300 -0.085 0.000 1.357 275 I CB -0.433 37.515 38.000 -0.088 0.000 1.051 275 I HN 0.187 nan 8.210 nan 0.000 0.409 276 T N 0.714 115.242 114.554 -0.043 0.000 2.684 276 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 276 T C 2.040 176.724 174.700 -0.027 0.000 1.036 276 T CA 1.590 63.672 62.100 -0.029 0.000 1.148 276 T CB -0.355 68.499 68.868 -0.024 0.000 0.863 276 T HN 0.489 nan 8.240 nan 0.000 0.436 277 A N 1.083 123.885 122.820 -0.031 0.000 1.877 277 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 277 A C 2.319 179.887 177.584 -0.027 0.000 1.186 277 A CA 1.320 53.342 52.037 -0.024 0.000 0.620 277 A CB -0.909 18.076 19.000 -0.024 0.000 0.822 277 A HN 0.472 nan 8.150 nan 0.000 0.443 278 L N -0.848 120.350 121.223 -0.042 0.000 2.083 278 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 278 L C 2.914 179.768 176.870 -0.026 0.000 1.083 278 L CA 1.588 56.402 54.840 -0.043 0.000 0.752 278 L CB -0.550 41.466 42.059 -0.071 0.000 0.899 278 L HN 0.488 nan 8.230 nan 0.000 0.433 279 Q N -0.381 119.405 119.800 -0.025 0.000 2.096 279 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 279 Q C 2.424 178.417 176.000 -0.011 0.000 0.982 279 Q CA 2.008 57.803 55.803 -0.015 0.000 0.850 279 Q CB -0.220 28.510 28.738 -0.014 0.000 0.901 279 Q HN 0.632 nan 8.270 nan 0.000 0.422 280 S N 0.246 115.939 115.700 -0.012 0.000 2.442 280 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 280 S C 1.807 176.402 174.600 -0.008 0.000 1.007 280 S CA 0.887 59.082 58.200 -0.009 0.000 0.965 280 S CB -0.117 63.078 63.200 -0.008 0.000 0.773 280 S HN 0.358 nan 8.310 nan 0.000 0.504 281 A N 0.507 123.322 122.820 -0.008 0.000 2.278 281 A HA 0.596 4.916 4.320 -0.000 0.000 0.212 281 A C 1.672 179.253 177.584 -0.006 0.000 1.213 281 A CA 0.378 52.412 52.037 -0.006 0.000 0.840 281 A CB -1.154 17.846 19.000 0.000 0.000 0.866 281 A HN 1.492 nan 8.150 nan 0.000 0.489 282 G N -1.431 107.366 108.800 -0.006 0.000 2.159 282 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 282 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 282 G C 0.237 175.138 174.900 0.002 0.000 0.977 282 G CA 0.176 45.273 45.100 -0.004 0.000 0.652 282 G HN 0.737 nan 8.290 nan 0.000 0.531 283 V N 0.972 120.887 119.914 0.002 0.000 2.614 283 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 283 V C 1.072 177.172 176.094 0.010 0.000 1.049 283 V CA -0.324 61.981 62.300 0.008 0.000 1.038 283 V CB 1.751 33.571 31.823 -0.005 0.000 0.980 283 V HN 0.231 nan 8.190 nan 0.000 0.481 284 V N 6.506 126.434 119.914 0.023 0.000 2.368 284 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 284 V C 0.135 176.252 176.094 0.038 0.000 1.045 284 V CA -0.272 62.046 62.300 0.030 0.000 0.899 284 V CB 1.332 33.179 31.823 0.040 0.000 1.006 284 V HN 0.606 nan 8.190 nan 0.000 0.470 285 V N 4.687 124.619 119.914 0.031 0.000 2.383 285 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 285 V C 0.658 176.797 176.094 0.075 0.000 1.036 285 V CA -0.077 62.247 62.300 0.040 0.000 0.889 285 V CB 1.724 33.549 31.823 0.004 0.000 0.985 285 V HN 0.863 nan 8.190 nan 0.000 0.459 286 S N 5.699 121.474 115.700 0.124 0.000 2.455 286 S HA 0.194 4.664 4.470 -0.000 0.000 0.278 286 S C 1.262 176.000 174.600 0.229 0.000 1.216 286 S CA -0.720 57.569 58.200 0.148 0.000 1.055 286 S CB 0.380 63.666 63.200 0.144 0.000 0.939 286 S HN 0.595 nan 8.310 nan 0.000 0.494 287 M N 3.488 123.183 119.600 0.160 0.000 2.229 287 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 287 M C 1.280 177.749 176.300 0.282 0.000 1.063 287 M CA 0.755 56.166 55.300 0.187 0.000 1.114 287 M CB -1.558 31.103 32.600 0.102 0.000 1.387 287 M HN 0.611 nan 8.290 nan 0.000 0.420 288 S N 1.640 117.430 115.700 0.151 0.000 2.480 288 S HA 0.311 4.781 4.470 -0.000 0.000 0.286 288 S C -1.645 172.827 174.600 -0.214 0.000 1.180 288 S CA -1.637 56.574 58.200 0.018 0.000 1.075 288 S CB 1.329 64.519 63.200 -0.016 0.000 0.996 288 S HN 0.041 nan 8.310 nan 0.000 0.487 289 P HA 0.060 nan 4.420 nan 0.000 0.230 289 P C 0.756 177.802 177.300 -0.424 0.000 1.158 289 P CA 0.533 63.001 63.100 -1.054 0.000 0.769 289 P CB 0.016 30.881 31.700 -1.392 0.000 0.807 290 A N -0.378 122.293 122.820 -0.249 0.000 2.178 290 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 290 A C 1.714 179.244 177.584 -0.090 0.000 1.157 290 A CA 0.687 52.645 52.037 -0.133 0.000 0.780 290 A CB -0.312 18.636 19.000 -0.088 0.000 0.828 290 A HN 0.038 nan 8.150 nan 0.000 0.476 291 Q N -0.332 119.418 119.800 -0.083 0.000 2.201 291 Q HA 0.341 4.681 4.340 -0.000 0.000 0.236 291 Q C 1.065 177.058 176.000 -0.012 0.000 0.857 291 Q CA -0.036 55.746 55.803 -0.036 0.000 1.025 291 Q CB 0.204 28.936 28.738 -0.010 0.000 1.124 291 Q HN 0.632 nan 8.270 nan 0.000 0.473 292 L N -0.674 120.534 121.223 -0.025 0.000 2.027 292 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 292 L C 2.166 179.042 176.870 0.011 0.000 1.074 292 L CA 1.565 56.412 54.840 0.012 0.000 0.745 292 L CB -0.548 41.517 42.059 0.011 0.000 0.898 292 L HN 0.341 nan 8.230 nan 0.000 0.433 293 G N -0.203 108.585 108.800 -0.020 0.000 2.421 293 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 293 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 293 G C 1.678 176.582 174.900 0.007 0.000 1.171 293 G CA 1.384 46.466 45.100 -0.030 0.000 0.775 293 G HN 0.446 nan 8.290 nan 0.000 0.543 294 T N -1.809 112.742 114.554 -0.006 0.000 2.915 294 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 294 T C 2.277 177.032 174.700 0.090 0.000 1.071 294 T CA 1.989 64.104 62.100 0.026 0.000 1.132 294 T CB -0.502 68.358 68.868 -0.014 0.000 0.878 294 T HN 0.167 nan 8.240 nan 0.000 0.479 295 T N 1.743 116.339 114.554 0.070 0.000 2.770 295 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 295 T C 1.804 176.571 174.700 0.110 0.000 1.039 295 T CA 0.950 63.100 62.100 0.084 0.000 1.142 295 T CB -0.394 68.516 68.868 0.070 0.000 0.868 295 T HN 0.368 nan 8.240 nan 0.000 0.435 296 I N 0.213 120.845 120.570 0.103 0.000 2.394 296 I HA -0.139 4.030 4.170 -0.000 0.000 0.251 296 I C 2.106 178.313 176.117 0.150 0.000 1.136 296 I CA 1.166 62.544 61.300 0.131 0.000 1.425 296 I CB -0.160 37.890 38.000 0.083 0.000 1.079 296 I HN 0.243 nan 8.210 nan 0.000 0.425 297 Y N 1.536 121.824 120.300 -0.020 0.000 2.145 297 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 297 Y C 2.384 178.325 175.900 0.070 0.000 1.145 297 Y CA 1.944 60.023 58.100 -0.036 0.000 1.148 297 Y CB -0.182 38.237 38.460 -0.068 0.000 0.981 297 Y HN 0.043 nan 8.280 nan 0.000 0.507 298 K N -0.211 120.321 120.400 0.221 0.000 2.103 298 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 298 K C 1.914 178.561 176.600 0.078 0.000 1.048 298 K CA 1.520 57.890 56.287 0.138 0.000 0.930 298 K CB -0.089 32.487 32.500 0.126 0.000 0.716 298 K HN 0.310 nan 8.250 nan 0.000 0.444 299 E N 0.173 120.441 120.200 0.113 0.000 2.106 299 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 299 E C 1.922 178.567 176.600 0.076 0.000 0.984 299 E CA 1.116 57.572 56.400 0.093 0.000 0.806 299 E CB -0.203 29.569 29.700 0.121 0.000 0.750 299 E HN 0.225 nan 8.360 nan 0.000 0.458 300 F N 1.510 121.383 119.950 -0.128 0.000 2.113 300 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 300 F C 2.537 178.223 175.800 -0.191 0.000 1.103 300 F CA 1.331 59.229 58.000 -0.170 0.000 1.248 300 F CB -0.377 38.474 39.000 -0.249 0.000 0.999 300 F HN 0.086 nan 8.300 nan 0.000 0.475 301 E N 0.490 120.656 120.200 -0.058 0.000 2.038 301 E HA -0.268 4.081 4.350 -0.000 0.000 0.195 301 E C 2.133 178.711 176.600 -0.036 0.000 1.000 301 E CA 1.721 58.067 56.400 -0.091 0.000 0.803 301 E CB -0.070 29.578 29.700 -0.086 0.000 0.750 301 E HN 0.314 nan 8.360 nan 0.000 0.448 302 K N -0.123 120.267 120.400 -0.017 0.000 2.152 302 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 302 K C 1.961 178.538 176.600 -0.037 0.000 1.048 302 K CA 1.359 57.636 56.287 -0.016 0.000 0.933 302 K CB -0.074 32.421 32.500 -0.007 0.000 0.721 302 K HN 0.067 nan 8.250 nan 0.000 0.447 303 R N 0.853 121.314 120.500 -0.065 0.000 2.356 303 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 303 R C -0.451 175.798 176.300 -0.086 0.000 0.929 303 R CA -0.008 56.038 56.100 -0.091 0.000 1.084 303 R CB 0.148 30.357 30.300 -0.152 0.000 1.105 303 R HN 0.076 nan 8.270 nan 0.000 0.515 304 K N 0.224 120.588 120.400 -0.061 0.000 3.278 304 K HA -0.223 4.096 4.320 -0.000 0.000 0.270 304 K C 0.227 176.795 176.600 -0.053 0.000 0.955 304 K CA 0.704 56.964 56.287 -0.045 0.000 0.723 304 K CB -1.053 31.426 32.500 -0.034 0.000 1.382 304 K HN 0.307 nan 8.250 nan 0.000 0.461 305 M N -0.334 119.229 119.600 -0.062 0.000 2.308 305 M HA 0.161 4.641 4.480 -0.000 0.000 0.269 305 M C 0.701 177.057 176.300 0.093 0.000 1.040 305 M CA -0.082 55.187 55.300 -0.051 0.000 1.024 305 M CB 0.408 32.839 32.600 -0.282 0.000 1.465 305 M HN 0.186 nan 8.290 nan 0.000 0.517 306 L N 0.000 121.251 121.223 0.047 0.000 2.949 306 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 306 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 306 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502