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 2cwf_1_B DATA FIRST_RESID 7 DATA SEQUENCE DQPTQTVSYP QLIDLLRRIF VVHGTSPEVA DVLAENCASA QRDGSHSHGI DATA SEQUENCE FRIPGYLSSL ASGWVDGKAV PVVEDVGAAF VRVDACNGFA QPALAAARSL DATA SEQUENCE LIDKARSAGV AILAIRGSHH FAALWPDVEP FAEQGLVALS MVNSMTCVVP DATA SEQUENCE HGARQPLFGT NPIAFGAPRA GGEPIVFDLA TSAIAHGDVQ IAAREGRLLP DATA SEQUENCE AGMGVDRDGL PTQEPRAILD GGALLPFGGH KGSALSMMVE LLAAGLTGGN DATA SEQUENCE FSFEFDWSKH PGAQTPWTGQ LLIVIDPDKG AGQHFAQRSE ELVRQLHGVG DATA SEQUENCE QERLPGDRRY LERARSMAHG IVIAQADLER LQELAGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.004 0.000 2.045 7 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 7 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 8 Q N 2.349 122.146 119.800 -0.005 0.000 2.296 8 Q HA 0.305 4.646 4.340 0.000 0.000 0.263 8 Q C -2.229 173.770 176.000 -0.002 0.000 1.026 8 Q CA -0.802 55.000 55.803 -0.002 0.000 0.912 8 Q CB 0.671 29.407 28.738 -0.003 0.000 1.198 8 Q HN 0.089 nan 8.270 nan 0.000 0.407 9 P HA 0.077 nan 4.420 nan 0.000 0.271 9 P C -0.739 176.564 177.300 0.004 0.000 1.216 9 P CA -0.211 62.889 63.100 0.001 0.000 0.771 9 P CB 0.930 32.631 31.700 0.002 0.000 0.864 10 T N 0.000 114.557 114.554 0.005 0.000 2.936 10 T HA 0.542 4.893 4.350 0.000 0.000 0.282 10 T C -0.337 174.371 174.700 0.013 0.000 1.003 10 T CA -0.564 61.542 62.100 0.010 0.000 1.005 10 T CB 2.100 70.975 68.868 0.011 0.000 1.097 10 T HN 0.580 nan 8.240 nan 0.000 0.532 11 Q N -0.561 119.252 119.800 0.021 0.000 2.626 11 Q HA 0.592 4.932 4.340 0.000 0.000 0.300 11 Q C -1.509 174.512 176.000 0.034 0.000 0.988 11 Q CA -0.951 54.865 55.803 0.022 0.000 0.761 11 Q CB 2.373 31.122 28.738 0.017 0.000 1.494 11 Q HN 1.013 nan 8.270 nan 0.000 0.439 12 T N -1.636 112.940 114.554 0.037 0.000 2.876 12 T HA 0.712 5.062 4.350 0.000 0.000 0.289 12 T C -1.231 173.498 174.700 0.048 0.000 1.014 12 T CA -0.697 61.434 62.100 0.052 0.000 0.986 12 T CB 1.556 70.460 68.868 0.061 0.000 1.021 12 T HN 0.362 nan 8.240 nan 0.000 0.458 13 V N 2.579 122.530 119.914 0.061 0.000 2.789 13 V HA 0.752 4.872 4.120 0.000 0.000 0.311 13 V C 0.212 176.353 176.094 0.078 0.000 1.073 13 V CA -0.402 61.931 62.300 0.056 0.000 0.921 13 V CB 2.205 34.058 31.823 0.050 0.000 1.009 13 V HN 1.406 nan 8.190 nan 0.000 0.426 14 S N 5.291 121.033 115.700 0.070 0.000 2.600 14 S HA 0.149 4.619 4.470 0.000 0.000 0.265 14 S C 0.809 175.494 174.600 0.141 0.000 1.325 14 S CA 0.450 58.709 58.200 0.098 0.000 1.002 14 S CB 0.528 63.771 63.200 0.072 0.000 0.921 14 S HN 0.992 nan 8.310 nan 0.000 0.554 15 Y N 3.213 123.534 120.300 0.034 0.000 2.097 15 Y HA 0.027 4.577 4.550 0.000 0.000 0.282 15 Y C -0.844 175.078 175.900 0.037 0.000 1.152 15 Y CA 1.747 59.872 58.100 0.041 0.000 1.136 15 Y CB -1.658 36.827 38.460 0.042 0.000 0.975 15 Y HN 0.566 nan 8.280 nan 0.000 0.498 16 P HA -0.192 nan 4.420 nan 0.000 0.218 16 P C 1.103 178.336 177.300 -0.111 0.000 1.149 16 P CA 1.949 64.942 63.100 -0.178 0.000 0.817 16 P CB -0.127 31.539 31.700 -0.056 0.000 0.785 17 Q N -0.769 119.007 119.800 -0.040 0.000 2.079 17 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 17 Q C 2.283 178.269 176.000 -0.022 0.000 0.974 17 Q CA 0.921 56.713 55.803 -0.019 0.000 0.840 17 Q CB -0.638 28.102 28.738 0.002 0.000 0.898 17 Q HN 0.149 nan 8.270 nan 0.000 0.430 18 L N 0.779 121.991 121.223 -0.018 0.000 2.093 18 L HA -0.139 4.201 4.340 0.000 0.000 0.208 18 L C 1.931 178.775 176.870 -0.043 0.000 1.085 18 L CA 1.485 56.323 54.840 -0.002 0.000 0.755 18 L CB -0.306 41.786 42.059 0.054 0.000 0.904 18 L HN 0.194 nan 8.230 nan 0.000 0.435 19 I N -0.429 120.058 120.570 -0.138 0.000 2.179 19 I HA -0.303 3.867 4.170 0.000 0.000 0.242 19 I C 2.196 178.272 176.117 -0.068 0.000 1.088 19 I CA 1.800 63.011 61.300 -0.148 0.000 1.357 19 I CB -0.445 37.381 38.000 -0.291 0.000 1.051 19 I HN 0.346 nan 8.210 nan 0.000 0.409 20 D N 0.815 121.180 120.400 -0.059 0.000 2.117 20 D HA -0.215 4.426 4.640 0.000 0.000 0.197 20 D C 2.057 178.363 176.300 0.010 0.000 0.987 20 D CA 1.007 54.996 54.000 -0.018 0.000 0.829 20 D CB 0.069 40.866 40.800 -0.005 0.000 0.961 20 D HN 0.113 nan 8.370 nan 0.000 0.460 21 L N 0.185 121.419 121.223 0.017 0.000 2.017 21 L HA -0.064 4.276 4.340 0.000 0.000 0.208 21 L C 2.104 178.964 176.870 -0.018 0.000 1.073 21 L CA 1.537 56.398 54.840 0.035 0.000 0.745 21 L CB -0.496 41.585 42.059 0.038 0.000 0.894 21 L HN 0.204 nan 8.230 nan 0.000 0.432 22 L N -0.969 120.234 121.223 -0.033 0.000 2.093 22 L HA -0.181 4.159 4.340 0.000 0.000 0.208 22 L C 2.745 179.606 176.870 -0.015 0.000 1.085 22 L CA 1.305 56.089 54.840 -0.094 0.000 0.755 22 L CB -0.645 41.407 42.059 -0.011 0.000 0.904 22 L HN 0.326 nan 8.230 nan 0.000 0.435 23 R N 0.707 121.245 120.500 0.062 0.000 2.083 23 R HA -0.175 4.166 4.340 0.000 0.000 0.237 23 R C 2.483 178.824 176.300 0.069 0.000 1.137 23 R CA 1.496 57.660 56.100 0.106 0.000 0.951 23 R CB -0.068 30.254 30.300 0.037 0.000 0.851 23 R HN 0.271 nan 8.270 nan 0.000 0.434 24 R N 0.153 120.660 120.500 0.011 0.000 2.081 24 R HA -0.103 4.237 4.340 0.000 0.000 0.235 24 R C 2.402 178.694 176.300 -0.012 0.000 1.131 24 R CA 1.832 57.924 56.100 -0.013 0.000 0.960 24 R CB -0.408 29.865 30.300 -0.046 0.000 0.856 24 R HN 0.303 nan 8.270 nan 0.000 0.436 25 I N 0.064 120.594 120.570 -0.066 0.000 2.163 25 I HA -0.309 3.861 4.170 0.000 0.000 0.243 25 I C 1.915 178.020 176.117 -0.019 0.000 1.085 25 I CA 1.500 62.747 61.300 -0.088 0.000 1.347 25 I CB -0.321 37.473 38.000 -0.343 0.000 1.044 25 I HN 0.047 nan 8.210 nan 0.000 0.408 26 F N 0.329 120.276 119.950 -0.005 0.000 2.102 26 F HA -0.180 4.347 4.527 0.000 0.000 0.298 26 F C 2.477 178.284 175.800 0.011 0.000 1.105 26 F CA 1.220 59.200 58.000 -0.034 0.000 1.239 26 F CB -1.186 37.726 39.000 -0.146 0.000 0.991 26 F HN -0.183 nan 8.300 nan 0.000 0.474 27 V N -0.641 119.375 119.914 0.170 0.000 2.295 27 V HA -0.262 3.858 4.120 0.000 0.000 0.246 27 V C 2.353 178.468 176.094 0.034 0.000 1.049 27 V CA 1.555 63.902 62.300 0.079 0.000 1.024 27 V CB -0.789 31.054 31.823 0.034 0.000 0.648 27 V HN 0.163 nan 8.190 nan 0.000 0.447 28 V N -0.360 119.557 119.914 0.004 0.000 2.490 28 V HA -0.248 3.872 4.120 0.000 0.000 0.250 28 V C 1.847 177.798 176.094 -0.238 0.000 1.061 28 V CA 1.957 64.183 62.300 -0.123 0.000 1.064 28 V CB -0.913 30.805 31.823 -0.175 0.000 0.670 28 V HN 0.683 nan 8.190 nan 0.000 0.461 29 H N -0.370 118.699 119.070 -0.002 0.000 2.567 29 H HA 0.433 4.989 4.556 0.000 0.000 0.294 29 H C 1.491 176.847 175.328 0.047 0.000 1.050 29 H CA 0.597 56.655 56.048 0.017 0.000 1.168 29 H CB 0.044 29.812 29.762 0.010 0.000 1.422 29 H HN 0.427 nan 8.280 nan 0.000 0.562 30 G N 0.500 109.351 108.800 0.086 0.000 2.163 30 G HA2 -0.296 3.665 3.960 0.000 0.000 0.213 30 G HA3 -0.296 3.665 3.960 0.000 0.000 0.213 30 G C 0.657 175.605 174.900 0.079 0.000 0.991 30 G CA 0.177 45.319 45.100 0.070 0.000 0.653 30 G HN 0.600 nan 8.290 nan 0.000 0.518 31 T N -0.640 113.977 114.554 0.105 0.000 2.902 31 T HA 0.733 5.083 4.350 0.000 0.000 0.280 31 T C 0.979 175.697 174.700 0.031 0.000 0.992 31 T CA 0.646 62.789 62.100 0.073 0.000 1.015 31 T CB 1.681 70.582 68.868 0.054 0.000 1.044 31 T HN 1.488 nan 8.240 nan 0.000 0.520 32 S N 1.670 117.374 115.700 0.007 0.000 2.608 32 S HA 0.287 4.757 4.470 0.000 0.000 0.261 32 S C -1.454 173.136 174.600 -0.016 0.000 1.314 32 S CA -1.074 57.122 58.200 -0.007 0.000 0.992 32 S CB 0.345 63.536 63.200 -0.014 0.000 0.935 32 S HN 0.716 nan 8.310 nan 0.000 0.564 33 P HA -0.047 nan 4.420 nan 0.000 0.219 33 P C 0.796 178.072 177.300 -0.041 0.000 1.150 33 P CA 1.102 64.189 63.100 -0.022 0.000 0.814 33 P CB 0.016 31.706 31.700 -0.018 0.000 0.787 34 E N 0.045 120.220 120.200 -0.042 0.000 2.072 34 E HA -0.097 4.254 4.350 0.000 0.000 0.191 34 E C 2.192 178.741 176.600 -0.084 0.000 0.985 34 E CA 0.851 57.220 56.400 -0.053 0.000 0.801 34 E CB -1.348 28.329 29.700 -0.039 0.000 0.750 34 E HN 0.028 nan 8.360 nan 0.000 0.452 35 V N 0.905 120.765 119.914 -0.090 0.000 2.358 35 V HA -0.249 3.871 4.120 0.000 0.000 0.246 35 V C 2.188 178.105 176.094 -0.295 0.000 1.047 35 V CA 1.751 63.957 62.300 -0.157 0.000 1.035 35 V CB -0.822 30.947 31.823 -0.089 0.000 0.658 35 V HN 0.347 nan 8.190 nan 0.000 0.452 36 A N -0.063 122.634 122.820 -0.205 0.000 1.877 36 A HA -0.265 4.056 4.320 0.000 0.000 0.216 36 A C 2.009 179.500 177.584 -0.155 0.000 1.186 36 A CA 2.089 54.019 52.037 -0.179 0.000 0.620 36 A CB -0.672 18.335 19.000 0.013 0.000 0.822 36 A HN 0.532 nan 8.150 nan 0.000 0.443 37 D N -0.253 120.081 120.400 -0.110 0.000 2.104 37 D HA -0.119 4.521 4.640 0.000 0.000 0.194 37 D C 2.120 178.345 176.300 -0.126 0.000 0.994 37 D CA 1.597 55.543 54.000 -0.090 0.000 0.830 37 D CB -0.522 40.237 40.800 -0.068 0.000 0.959 37 D HN 0.220 nan 8.370 nan 0.000 0.452 38 V N 1.057 120.872 119.914 -0.165 0.000 2.261 38 V HA -0.202 3.918 4.120 0.000 0.000 0.246 38 V C 2.662 178.607 176.094 -0.248 0.000 1.047 38 V CA 1.184 63.377 62.300 -0.178 0.000 1.015 38 V CB -0.486 31.237 31.823 -0.166 0.000 0.642 38 V HN 0.194 nan 8.190 nan 0.000 0.446 39 L N -0.046 120.912 121.223 -0.442 0.000 2.093 39 L HA -0.103 4.237 4.340 0.000 0.000 0.208 39 L C 2.737 179.432 176.870 -0.292 0.000 1.085 39 L CA 1.352 55.822 54.840 -0.616 0.000 0.755 39 L CB -0.846 40.321 42.059 -1.487 0.000 0.904 39 L HN 0.363 nan 8.230 nan 0.000 0.435 40 A N 0.152 122.890 122.820 -0.137 0.000 1.877 40 A HA -0.267 4.053 4.320 0.000 0.000 0.216 40 A C 2.291 179.882 177.584 0.012 0.000 1.186 40 A CA 1.932 54.022 52.037 0.089 0.000 0.620 40 A CB -0.547 18.504 19.000 0.084 0.000 0.822 40 A HN 0.473 nan 8.150 nan 0.000 0.443 41 E N -0.150 120.025 120.200 -0.042 0.000 2.077 41 E HA -0.238 4.112 4.350 0.000 0.000 0.193 41 E C 2.061 178.688 176.600 0.044 0.000 0.989 41 E CA 1.202 57.592 56.400 -0.016 0.000 0.800 41 E CB -0.244 29.442 29.700 -0.023 0.000 0.746 41 E HN 0.654 nan 8.360 nan 0.000 0.452 42 N N 0.658 119.343 118.700 -0.026 0.000 2.058 42 N HA -0.180 4.560 4.740 0.000 0.000 0.191 42 N C 2.114 177.636 175.510 0.020 0.000 1.037 42 N CA 1.548 54.566 53.050 -0.053 0.000 0.848 42 N CB -0.663 37.749 38.487 -0.124 0.000 1.021 42 N HN 0.305 nan 8.380 nan 0.000 0.422 43 C N 1.027 120.372 119.300 0.075 0.000 2.429 43 C HA 0.129 4.589 4.460 0.000 0.000 0.277 43 C C 2.979 178.077 174.990 0.181 0.000 1.262 43 C CA 1.269 60.385 59.018 0.163 0.000 1.733 43 C CB -1.452 26.424 27.740 0.226 0.000 2.010 43 C HN 0.552 nan 8.230 nan 0.000 0.483 44 A N -0.280 122.646 122.820 0.176 0.000 1.933 44 A HA -0.093 4.227 4.320 0.000 0.000 0.218 44 A C 2.359 180.181 177.584 0.397 0.000 1.175 44 A CA 2.224 54.406 52.037 0.241 0.000 0.628 44 A CB -0.869 18.209 19.000 0.129 0.000 0.814 44 A HN 0.623 nan 8.150 nan 0.000 0.444 45 S N -0.197 115.741 115.700 0.396 0.000 2.383 45 S HA -0.011 4.460 4.470 0.000 0.000 0.227 45 S C 2.271 177.097 174.600 0.377 0.000 1.026 45 S CA 1.080 59.509 58.200 0.382 0.000 0.981 45 S CB -0.376 63.008 63.200 0.306 0.000 0.818 45 S HN 0.782 nan 8.310 nan 0.000 0.472 46 A N 1.079 124.074 122.820 0.292 0.000 1.898 46 A HA -0.143 4.177 4.320 0.000 0.000 0.216 46 A C 2.110 179.845 177.584 0.252 0.000 1.181 46 A CA 1.714 53.962 52.037 0.352 0.000 0.620 46 A CB -0.698 18.438 19.000 0.226 0.000 0.819 46 A HN 0.407 nan 8.150 nan 0.000 0.442 47 Q N -0.060 119.867 119.800 0.212 0.000 2.084 47 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 47 Q C 2.192 178.265 176.000 0.121 0.000 0.978 47 Q CA 1.998 57.901 55.803 0.166 0.000 0.844 47 Q CB -0.362 28.492 28.738 0.193 0.000 0.898 47 Q HN 0.651 nan 8.270 nan 0.000 0.426 48 R N -0.095 120.493 120.500 0.147 0.000 2.091 48 R HA -0.150 4.190 4.340 0.000 0.000 0.238 48 R C 0.499 176.794 176.300 -0.007 0.000 1.136 48 R CA 1.844 57.980 56.100 0.060 0.000 0.959 48 R CB -0.165 30.102 30.300 -0.054 0.000 0.856 48 R HN 0.229 nan 8.270 nan 0.000 0.437 49 D N -1.154 119.253 120.400 0.011 0.000 2.349 49 D HA 0.126 4.766 4.640 0.000 0.000 0.224 49 D C 0.722 176.936 176.300 -0.145 0.000 1.029 49 D CA 1.002 54.939 54.000 -0.104 0.000 0.879 49 D CB 0.581 41.261 40.800 -0.200 0.000 0.906 49 D HN 0.549 nan 8.370 nan 0.000 0.528 50 G N 0.187 108.888 108.800 -0.165 0.000 2.143 50 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 50 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 50 G C 0.517 175.124 174.900 -0.488 0.000 0.991 50 G CA 0.268 45.108 45.100 -0.433 0.000 0.689 50 G HN 0.269 nan 8.290 nan 0.000 0.522 51 S N 1.296 116.901 115.700 -0.157 0.000 3.983 51 S HA 0.260 4.731 4.470 0.000 0.000 0.194 51 S C 1.657 176.279 174.600 0.037 0.000 1.464 51 S CA -0.289 57.934 58.200 0.039 0.000 1.021 51 S CB -0.147 63.255 63.200 0.337 0.000 1.424 51 S HN 0.466 nan 8.310 nan 0.000 0.473 52 H N 1.401 120.520 119.070 0.082 0.000 2.325 52 H HA -0.139 4.417 4.556 0.000 0.000 0.293 52 H C 2.471 177.782 175.328 -0.028 0.000 1.106 52 H CA 1.800 57.864 56.048 0.028 0.000 1.247 52 H CB -0.629 29.113 29.762 -0.034 0.000 1.359 52 H HN 0.537 nan 8.280 nan 0.000 0.488 53 S N 0.049 115.755 115.700 0.011 0.000 2.400 53 S HA -0.144 4.326 4.470 0.000 0.000 0.232 53 S C 1.329 175.753 174.600 -0.294 0.000 1.025 53 S CA 0.910 58.980 58.200 -0.217 0.000 0.993 53 S CB -0.123 62.915 63.200 -0.270 0.000 0.808 53 S HN 0.533 nan 8.310 nan 0.000 0.478 54 H N -0.079 119.065 119.070 0.124 0.000 2.486 54 H HA 0.357 4.913 4.556 0.000 0.000 0.284 54 H C 1.029 176.438 175.328 0.136 0.000 1.103 54 H CA 0.267 56.370 56.048 0.092 0.000 1.089 54 H CB 0.042 29.839 29.762 0.058 0.000 1.603 54 H HN 0.444 nan 8.280 nan 0.000 0.557 55 G N 0.889 109.825 108.800 0.227 0.000 3.022 55 G HA2 0.151 4.111 3.960 0.000 0.000 0.157 55 G HA3 0.151 4.111 3.960 0.000 0.000 0.157 55 G C 1.381 176.421 174.900 0.233 0.000 1.468 55 G CA -0.262 44.976 45.100 0.230 0.000 1.058 55 G HN 0.283 nan 8.290 nan 0.000 0.581 56 I N -1.985 118.713 120.570 0.213 0.000 2.850 56 I HA 0.027 4.197 4.170 0.000 0.000 0.266 56 I C 2.187 178.406 176.117 0.170 0.000 1.257 56 I CA 1.057 62.459 61.300 0.170 0.000 1.465 56 I CB -0.299 37.777 38.000 0.128 0.000 1.091 56 I HN 0.216 nan 8.210 nan 0.000 0.467 57 F N 2.765 122.749 119.950 0.057 0.000 2.250 57 F HA -0.100 4.427 4.527 0.000 0.000 0.301 57 F C 2.337 178.146 175.800 0.015 0.000 1.077 57 F CA 1.403 59.413 58.000 0.017 0.000 1.348 57 F CB -0.207 38.779 39.000 -0.022 0.000 1.040 57 F HN -0.041 nan 8.300 nan 0.000 0.509 58 R N 0.122 120.606 120.500 -0.027 0.000 2.275 58 R HA 0.038 4.378 4.340 0.000 0.000 0.199 58 R C 2.165 178.587 176.300 0.204 0.000 0.989 58 R CA 0.279 56.340 56.100 -0.064 0.000 1.016 58 R CB -0.603 29.631 30.300 -0.111 0.000 0.918 58 R HN 0.334 nan 8.270 nan 0.000 0.473 59 I N 1.558 122.226 120.570 0.163 0.000 2.118 59 I HA -0.192 3.979 4.170 0.000 0.000 0.241 59 I C -0.657 175.495 176.117 0.058 0.000 1.070 59 I CA 1.476 62.857 61.300 0.135 0.000 1.327 59 I CB -2.100 35.874 38.000 -0.044 0.000 1.034 59 I HN -0.023 nan 8.210 nan 0.000 0.405 60 P HA -0.124 nan 4.420 nan 0.000 0.216 60 P C 1.725 179.014 177.300 -0.018 0.000 1.153 60 P CA 1.839 64.899 63.100 -0.068 0.000 0.858 60 P CB -0.237 31.390 31.700 -0.121 0.000 0.789 61 G N -1.953 106.871 108.800 0.041 0.000 2.408 61 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 61 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 61 G C 1.292 176.172 174.900 -0.033 0.000 1.150 61 G CA 0.481 45.612 45.100 0.051 0.000 0.776 61 G HN 0.184 nan 8.290 nan 0.000 0.542 62 Y N 0.798 121.166 120.300 0.112 0.000 2.145 62 Y HA -0.016 4.535 4.550 0.000 0.000 0.286 62 Y C 2.848 178.789 175.900 0.068 0.000 1.145 62 Y CA 1.041 59.208 58.100 0.111 0.000 1.148 62 Y CB -0.350 38.277 38.460 0.277 0.000 0.981 62 Y HN 0.062 nan 8.280 nan 0.000 0.507 63 L N -0.818 120.500 121.223 0.158 0.000 2.056 63 L HA -0.204 4.137 4.340 0.000 0.000 0.207 63 L C 2.496 179.386 176.870 0.034 0.000 1.078 63 L CA 1.670 56.525 54.840 0.023 0.000 0.749 63 L CB -0.978 40.964 42.059 -0.194 0.000 0.901 63 L HN 0.268 nan 8.230 nan 0.000 0.433 64 S N -1.365 114.332 115.700 -0.005 0.000 2.402 64 S HA -0.113 4.357 4.470 0.000 0.000 0.229 64 S C 2.059 176.645 174.600 -0.023 0.000 1.021 64 S CA 1.159 59.343 58.200 -0.027 0.000 0.974 64 S CB -0.248 62.909 63.200 -0.073 0.000 0.800 64 S HN 0.291 nan 8.310 nan 0.000 0.484 65 S N 1.996 117.680 115.700 -0.027 0.000 2.387 65 S HA 0.183 4.653 4.470 0.000 0.000 0.226 65 S C 1.773 176.424 174.600 0.085 0.000 1.026 65 S CA 1.046 59.252 58.200 0.008 0.000 0.972 65 S CB -0.493 62.698 63.200 -0.016 0.000 0.814 65 S HN 0.428 nan 8.310 nan 0.000 0.477 66 L N 1.099 122.391 121.223 0.114 0.000 2.027 66 L HA -0.067 4.274 4.340 0.000 0.000 0.206 66 L C 2.774 179.697 176.870 0.088 0.000 1.074 66 L CA 1.154 56.061 54.840 0.112 0.000 0.745 66 L CB -0.625 41.548 42.059 0.190 0.000 0.898 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 A N -0.073 122.801 122.820 0.090 0.000 1.972 67 A HA -0.209 4.111 4.320 0.000 0.000 0.219 67 A C 2.436 180.061 177.584 0.070 0.000 1.169 67 A CA 1.934 54.017 52.037 0.076 0.000 0.635 67 A CB -0.628 18.413 19.000 0.068 0.000 0.810 67 A HN 0.530 nan 8.150 nan 0.000 0.446 68 S N -1.976 113.775 115.700 0.086 0.000 2.522 68 S HA 0.334 4.804 4.470 0.000 0.000 0.227 68 S C 1.510 176.242 174.600 0.220 0.000 0.986 68 S CA 1.133 59.412 58.200 0.131 0.000 0.929 68 S CB -0.380 62.908 63.200 0.146 0.000 0.769 68 S HN 1.934 nan 8.310 nan 0.000 0.529 69 G N 0.685 109.578 108.800 0.155 0.000 2.159 69 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 69 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 69 G C 0.484 175.447 174.900 0.105 0.000 0.977 69 G CA 0.241 45.412 45.100 0.119 0.000 0.652 69 G HN 0.583 nan 8.290 nan 0.000 0.531 70 W N -0.219 121.017 121.300 -0.108 0.000 2.358 70 W HA 0.248 4.908 4.660 0.000 0.000 0.303 70 W C 0.603 176.837 176.519 -0.475 0.000 1.208 70 W CA 1.700 58.822 57.345 -0.371 0.000 1.274 70 W CB 0.072 29.370 29.460 -0.270 0.000 1.138 70 W HN 0.434 nan 8.180 nan 0.000 0.515 71 V N 2.537 122.140 119.914 -0.518 0.000 2.680 71 V HA 0.228 4.349 4.120 0.000 0.000 0.309 71 V C -0.981 174.751 176.094 -0.603 0.000 1.052 71 V CA -0.663 61.035 62.300 -1.004 0.000 0.908 71 V CB 1.700 32.709 31.823 -1.356 0.000 1.001 71 V HN -0.073 nan 8.190 nan 0.000 0.431 72 D N 4.239 124.280 120.400 -0.598 0.000 2.411 72 D HA 0.353 4.993 4.640 0.000 0.000 0.225 72 D C 1.080 177.226 176.300 -0.257 0.000 1.156 72 D CA 0.459 54.260 54.000 -0.332 0.000 0.874 72 D CB 1.382 42.020 40.800 -0.269 0.000 1.034 72 D HN 0.712 nan 8.370 nan 0.000 0.502 73 G N 3.243 111.984 108.800 -0.099 0.000 2.679 73 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 73 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 73 G C 0.985 175.902 174.900 0.029 0.000 1.137 73 G CA 0.235 45.376 45.100 0.068 0.000 0.787 73 G HN 0.447 nan 8.290 nan 0.000 0.534 74 K N 0.112 120.497 120.400 -0.025 0.000 2.506 74 K HA 0.407 4.728 4.320 0.000 0.000 0.204 74 K C 0.649 177.226 176.600 -0.038 0.000 1.045 74 K CA -0.331 55.943 56.287 -0.022 0.000 1.074 74 K CB 1.353 33.841 32.500 -0.020 0.000 0.842 74 K HN 0.191 nan 8.250 nan 0.000 0.514 75 A N 1.221 124.005 122.820 -0.059 0.000 2.498 75 A HA 0.210 4.531 4.320 0.000 0.000 0.239 75 A C 0.226 177.790 177.584 -0.033 0.000 1.068 75 A CA 0.014 52.014 52.037 -0.062 0.000 0.766 75 A CB 0.340 19.282 19.000 -0.095 0.000 1.003 75 A HN 0.050 nan 8.150 nan 0.000 0.497 76 V N 5.488 125.386 119.914 -0.027 0.000 2.328 76 V HA 0.277 4.397 4.120 0.000 0.000 0.278 76 V C -2.119 173.969 176.094 -0.010 0.000 1.021 76 V CA -1.309 60.981 62.300 -0.016 0.000 0.838 76 V CB 0.988 32.802 31.823 -0.015 0.000 0.999 76 V HN 0.824 nan 8.190 nan 0.000 0.447 77 P HA 0.113 nan 4.420 nan 0.000 0.266 77 P C -0.644 176.659 177.300 0.005 0.000 1.195 77 P CA 0.016 63.119 63.100 0.005 0.000 0.768 77 P CB 0.545 32.252 31.700 0.012 0.000 0.838 78 V N 4.323 124.242 119.914 0.008 0.000 2.328 78 V HA 0.142 4.262 4.120 0.000 0.000 0.278 78 V C 0.162 176.265 176.094 0.015 0.000 1.021 78 V CA -0.595 61.710 62.300 0.009 0.000 0.838 78 V CB 1.520 33.347 31.823 0.006 0.000 0.999 78 V HN 0.235 nan 8.190 nan 0.000 0.447 79 V N 5.400 125.324 119.914 0.016 0.000 2.432 79 V HA 0.304 4.424 4.120 0.000 0.000 0.271 79 V C 0.258 176.368 176.094 0.025 0.000 1.046 79 V CA -0.431 61.883 62.300 0.023 0.000 0.945 79 V CB 1.034 32.871 31.823 0.022 0.000 0.992 79 V HN 0.914 nan 8.190 nan 0.000 0.471 80 E N 3.300 123.521 120.200 0.035 0.000 2.114 80 E HA 0.233 4.583 4.350 0.000 0.000 0.266 80 E C -0.867 175.765 176.600 0.054 0.000 0.896 80 E CA -0.557 55.865 56.400 0.036 0.000 0.750 80 E CB 1.458 31.177 29.700 0.032 0.000 1.121 80 E HN 0.542 nan 8.360 nan 0.000 0.413 81 D N 3.860 124.285 120.400 0.042 0.000 2.402 81 D HA 0.022 4.662 4.640 0.000 0.000 0.235 81 D C 0.669 176.996 176.300 0.044 0.000 1.226 81 D CA -0.196 53.835 54.000 0.051 0.000 0.918 81 D CB 1.084 41.905 40.800 0.034 0.000 1.043 81 D HN 0.346 nan 8.370 nan 0.000 0.506 82 V N 1.639 121.593 119.914 0.067 0.000 3.621 82 V HA 0.569 4.689 4.120 0.000 0.000 0.285 82 V C 0.739 176.832 176.094 -0.001 0.000 1.346 82 V CA 0.411 62.716 62.300 0.009 0.000 1.104 82 V CB 0.237 32.026 31.823 -0.055 0.000 0.913 82 V HN 0.450 nan 8.190 nan 0.000 0.432 83 G N -1.663 107.178 108.800 0.069 0.000 2.547 83 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 83 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 83 G C 0.380 175.331 174.900 0.085 0.000 1.471 83 G CA -0.049 45.093 45.100 0.069 0.000 0.798 83 G HN 0.450 nan 8.290 nan 0.000 0.504 84 A N -0.237 122.618 122.820 0.059 0.000 1.986 84 A HA 0.305 4.626 4.320 0.000 0.000 0.220 84 A C 1.974 179.590 177.584 0.052 0.000 1.171 84 A CA 2.939 55.003 52.037 0.046 0.000 0.640 84 A CB -0.200 18.819 19.000 0.032 0.000 0.811 84 A HN 2.014 nan 8.150 nan 0.000 0.451 85 A N -2.668 120.201 122.820 0.081 0.000 2.616 85 A HA 0.621 4.941 4.320 0.000 0.000 0.294 85 A C -0.330 177.307 177.584 0.088 0.000 1.091 85 A CA -0.321 51.750 52.037 0.056 0.000 0.971 85 A CB 0.078 19.098 19.000 0.034 0.000 1.222 85 A HN 0.374 nan 8.150 nan 0.000 0.521 86 F N 0.021 119.958 119.950 -0.021 0.000 2.573 86 F HA 0.577 5.105 4.527 0.000 0.000 0.316 86 F C -1.079 174.710 175.800 -0.019 0.000 1.148 86 F CA -0.661 57.326 58.000 -0.023 0.000 0.940 86 F CB 2.011 40.998 39.000 -0.021 0.000 1.214 86 F HN -0.094 nan 8.300 nan 0.000 0.448 87 V N 5.960 125.969 119.914 0.159 0.000 2.656 87 V HA 0.598 4.718 4.120 0.000 0.000 0.307 87 V C -0.544 175.649 176.094 0.164 0.000 1.051 87 V CA -0.792 61.596 62.300 0.147 0.000 0.893 87 V CB 2.193 34.037 31.823 0.035 0.000 0.999 87 V HN 0.705 nan 8.190 nan 0.000 0.426 88 R N 2.270 122.877 120.500 0.178 0.000 2.778 88 R HA 0.896 5.236 4.340 0.000 0.000 0.277 88 R C -1.662 174.680 176.300 0.070 0.000 0.977 88 R CA -0.770 55.414 56.100 0.141 0.000 0.950 88 R CB 2.529 32.917 30.300 0.147 0.000 1.165 88 R HN 0.496 nan 8.270 nan 0.000 0.474 89 V N 1.505 121.448 119.914 0.047 0.000 2.623 89 V HA 0.122 4.242 4.120 0.000 0.000 0.304 89 V C -0.989 175.119 176.094 0.024 0.000 1.054 89 V CA -0.862 61.458 62.300 0.033 0.000 0.882 89 V CB 1.996 33.838 31.823 0.031 0.000 1.002 89 V HN 0.666 nan 8.190 nan 0.000 0.424 90 D N 3.693 124.105 120.400 0.019 0.000 2.380 90 D HA 0.429 5.070 4.640 0.000 0.000 0.230 90 D C 0.872 177.185 176.300 0.021 0.000 1.154 90 D CA 0.008 54.017 54.000 0.016 0.000 0.859 90 D CB 1.998 42.805 40.800 0.012 0.000 1.045 90 D HN 0.648 nan 8.370 nan 0.000 0.495 91 A N 2.797 125.636 122.820 0.031 0.000 2.209 91 A HA 0.006 4.326 4.320 0.000 0.000 0.212 91 A C 1.442 179.038 177.584 0.020 0.000 1.158 91 A CA 0.091 52.149 52.037 0.035 0.000 0.742 91 A CB -0.665 18.371 19.000 0.060 0.000 0.790 91 A HN 0.814 nan 8.150 nan 0.000 0.472 92 C N -0.703 118.614 119.300 0.028 0.000 4.028 92 C HA -0.192 4.268 4.460 0.000 0.000 0.300 92 C C 0.963 175.923 174.990 -0.050 0.000 1.399 92 C CA 0.880 59.900 59.018 0.003 0.000 2.051 92 C CB -3.008 24.720 27.740 -0.021 0.000 1.318 92 C HN 0.968 nan 8.230 nan 0.000 0.696 93 N N -1.328 117.372 118.700 -0.001 0.000 2.741 93 N HA -0.150 4.591 4.740 0.000 0.000 0.251 93 N C 0.210 175.529 175.510 -0.318 0.000 1.112 93 N CA 1.792 54.736 53.050 -0.177 0.000 0.750 93 N CB -0.891 37.340 38.487 -0.426 0.000 1.119 93 N HN 1.101 nan 8.380 nan 0.000 0.561 94 G N -1.567 107.120 108.800 -0.189 0.000 2.753 94 G HA2 0.615 4.575 3.960 0.000 0.000 0.285 94 G HA3 0.615 4.575 3.960 0.000 0.000 0.285 94 G C -0.380 174.359 174.900 -0.268 0.000 1.344 94 G CA -0.789 44.105 45.100 -0.345 0.000 1.050 94 G HN 0.103 nan 8.290 nan 0.000 0.532 95 F N -0.129 119.808 119.950 -0.022 0.000 2.450 95 F HA 0.415 4.942 4.527 0.001 0.000 0.339 95 F C 1.734 177.555 175.800 0.036 0.000 1.146 95 F CA 0.288 58.310 58.000 0.037 0.000 1.267 95 F CB 1.261 40.246 39.000 -0.025 0.000 1.178 95 F HN 0.465 nan 8.300 nan 0.000 0.585 96 A N 1.258 124.229 122.820 0.252 0.000 1.897 96 A HA -0.160 4.160 4.320 0.000 0.000 0.215 96 A C 1.965 179.601 177.584 0.086 0.000 1.181 96 A CA 1.188 53.319 52.037 0.156 0.000 0.620 96 A CB -0.632 18.501 19.000 0.221 0.000 0.821 96 A HN 0.803 nan 8.150 nan 0.000 0.443 97 Q N -0.117 119.694 119.800 0.019 0.000 2.096 97 Q HA -0.104 4.237 4.340 0.000 0.000 0.204 97 Q C -0.554 175.437 176.000 -0.014 0.000 0.982 97 Q CA 2.431 58.213 55.803 -0.035 0.000 0.850 97 Q CB -1.436 27.228 28.738 -0.123 0.000 0.901 97 Q HN 0.510 nan 8.270 nan 0.000 0.422 98 P HA -0.095 nan 4.420 nan 0.000 0.218 98 P C 0.545 177.853 177.300 0.013 0.000 1.149 98 P CA 1.688 64.786 63.100 -0.004 0.000 0.817 98 P CB -0.046 31.661 31.700 0.012 0.000 0.785 99 A N -0.399 122.442 122.820 0.036 0.000 1.898 99 A HA -0.146 4.174 4.320 0.000 0.000 0.216 99 A C 2.068 179.675 177.584 0.038 0.000 1.181 99 A CA 1.291 53.350 52.037 0.037 0.000 0.620 99 A CB -1.607 17.422 19.000 0.049 0.000 0.819 99 A HN 0.164 nan 8.150 nan 0.000 0.442 100 L N -0.062 121.188 121.223 0.046 0.000 2.046 100 L HA -0.027 4.314 4.340 0.000 0.000 0.208 100 L C 2.554 179.451 176.870 0.045 0.000 1.077 100 L CA 2.264 57.141 54.840 0.061 0.000 0.747 100 L CB -0.902 41.203 42.059 0.078 0.000 0.896 100 L HN 0.315 nan 8.230 nan 0.000 0.432 101 A N -0.311 122.516 122.820 0.012 0.000 1.933 101 A HA -0.077 4.243 4.320 0.000 0.000 0.218 101 A C 2.453 180.037 177.584 -0.000 0.000 1.175 101 A CA 1.756 53.787 52.037 -0.010 0.000 0.628 101 A CB -1.169 17.811 19.000 -0.032 0.000 0.814 101 A HN 0.603 nan 8.150 nan 0.000 0.444 102 A N -0.662 122.162 122.820 0.007 0.000 1.972 102 A HA 0.253 4.573 4.320 0.000 0.000 0.219 102 A C 2.179 179.774 177.584 0.018 0.000 1.169 102 A CA 1.850 53.893 52.037 0.009 0.000 0.635 102 A CB -0.545 18.460 19.000 0.009 0.000 0.810 102 A HN 1.104 nan 8.150 nan 0.000 0.446 103 A N -1.298 121.541 122.820 0.031 0.000 2.348 103 A HA 0.267 4.588 4.320 0.000 0.000 0.224 103 A C 1.872 179.492 177.584 0.061 0.000 1.227 103 A CA 0.599 52.660 52.037 0.040 0.000 0.885 103 A CB -0.332 18.692 19.000 0.039 0.000 0.933 103 A HN 0.493 nan 8.150 nan 0.000 0.506 104 R N 1.103 121.644 120.500 0.068 0.000 2.094 104 R HA -0.195 4.145 4.340 0.000 0.000 0.239 104 R C 2.425 178.780 176.300 0.092 0.000 1.137 104 R CA 2.476 58.639 56.100 0.105 0.000 0.943 104 R CB -0.284 30.029 30.300 0.022 0.000 0.850 104 R HN 0.596 nan 8.270 nan 0.000 0.433 105 S N 0.674 116.399 115.700 0.043 0.000 2.368 105 S HA -0.188 4.282 4.470 0.000 0.000 0.225 105 S C 2.014 176.640 174.600 0.043 0.000 1.030 105 S CA 1.269 59.490 58.200 0.035 0.000 0.999 105 S CB -0.608 62.601 63.200 0.015 0.000 0.844 105 S HN 0.376 nan 8.310 nan 0.000 0.459 106 L N 1.015 122.261 121.223 0.039 0.000 2.046 106 L HA 0.122 4.462 4.340 0.000 0.000 0.208 106 L C 2.319 179.211 176.870 0.036 0.000 1.077 106 L CA 1.545 56.405 54.840 0.033 0.000 0.747 106 L CB -0.989 41.087 42.059 0.030 0.000 0.896 106 L HN 0.407 nan 8.230 nan 0.000 0.432 107 L N -0.485 120.768 121.223 0.049 0.000 2.046 107 L HA -0.191 4.149 4.340 0.000 0.000 0.208 107 L C 2.350 179.243 176.870 0.038 0.000 1.077 107 L CA 1.889 56.746 54.840 0.029 0.000 0.747 107 L CB -0.508 41.577 42.059 0.043 0.000 0.896 107 L HN 0.310 nan 8.230 nan 0.000 0.432 108 I N -0.597 120.035 120.570 0.103 0.000 2.252 108 I HA -0.262 3.908 4.170 0.000 0.000 0.245 108 I C 2.000 178.146 176.117 0.048 0.000 1.102 108 I CA 1.196 62.559 61.300 0.104 0.000 1.385 108 I CB -0.568 37.513 38.000 0.136 0.000 1.064 108 I HN 0.279 nan 8.210 nan 0.000 0.414 109 D N 1.214 121.637 120.400 0.038 0.000 2.117 109 D HA -0.167 4.473 4.640 0.000 0.000 0.197 109 D C 2.176 178.485 176.300 0.015 0.000 0.987 109 D CA 1.292 55.306 54.000 0.024 0.000 0.829 109 D CB -0.163 40.650 40.800 0.022 0.000 0.961 109 D HN 0.319 nan 8.370 nan 0.000 0.460 110 K N 0.562 120.969 120.400 0.011 0.000 2.057 110 K HA -0.010 4.311 4.320 0.000 0.000 0.206 110 K C 2.164 178.757 176.600 -0.012 0.000 1.050 110 K CA 1.019 57.307 56.287 0.002 0.000 0.935 110 K CB -0.056 32.444 32.500 -0.000 0.000 0.715 110 K HN 0.013 nan 8.250 nan 0.000 0.439 111 A N 1.740 124.545 122.820 -0.024 0.000 1.902 111 A HA -0.173 4.147 4.320 0.000 0.000 0.217 111 A C 2.068 179.638 177.584 -0.023 0.000 1.181 111 A CA 1.322 53.334 52.037 -0.043 0.000 0.623 111 A CB -0.366 18.593 19.000 -0.068 0.000 0.818 111 A HN 0.204 nan 8.150 nan 0.000 0.443 112 R N -0.917 119.580 120.500 -0.005 0.000 2.090 112 R HA -0.057 4.284 4.340 0.000 0.000 0.228 112 R C 2.615 178.917 176.300 0.003 0.000 1.110 112 R CA 1.352 57.453 56.100 0.003 0.000 0.973 112 R CB -0.330 29.978 30.300 0.013 0.000 0.869 112 R HN 0.561 nan 8.270 nan 0.000 0.440 113 S N 0.353 116.055 115.700 0.004 0.000 2.348 113 S HA -0.028 4.443 4.470 0.000 0.000 0.219 113 S C 1.978 176.580 174.600 0.003 0.000 1.033 113 S CA 1.049 59.253 58.200 0.006 0.000 0.974 113 S CB -0.005 63.200 63.200 0.008 0.000 0.868 113 S HN 0.395 nan 8.310 nan 0.000 0.459 114 A N -0.512 122.308 122.820 -0.000 0.000 2.021 114 A HA 0.475 4.796 4.320 0.000 0.000 0.216 114 A C 1.840 179.420 177.584 -0.007 0.000 1.163 114 A CA 1.365 53.402 52.037 -0.001 0.000 0.676 114 A CB -0.863 18.138 19.000 0.002 0.000 0.818 114 A HN 1.334 nan 8.150 nan 0.000 0.453 115 G N -2.522 106.269 108.800 -0.015 0.000 2.339 115 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 115 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 115 G C 0.265 175.140 174.900 -0.042 0.000 1.015 115 G CA 0.427 45.514 45.100 -0.023 0.000 0.635 115 G HN 1.676 nan 8.290 nan 0.000 0.499 116 V N 0.014 119.900 119.914 -0.046 0.000 3.147 116 V HA 0.913 5.034 4.120 0.000 0.000 0.299 116 V C -1.152 174.895 176.094 -0.078 0.000 1.302 116 V CA 0.466 62.723 62.300 -0.072 0.000 1.015 116 V CB 1.894 33.678 31.823 -0.065 0.000 1.086 116 V HN 2.126 nan 8.190 nan 0.000 0.437 117 A N 5.678 128.423 122.820 -0.124 0.000 2.574 117 A HA 0.886 5.206 4.320 0.000 0.000 0.297 117 A C -1.566 175.876 177.584 -0.237 0.000 1.062 117 A CA -0.522 51.428 52.037 -0.144 0.000 0.686 117 A CB 1.703 20.636 19.000 -0.112 0.000 1.285 117 A HN 0.895 nan 8.150 nan 0.000 0.403 118 I N 1.261 121.623 120.570 -0.346 0.000 2.562 118 I HA 0.489 4.659 4.170 0.000 0.000 0.301 118 I C -1.240 174.576 176.117 -0.502 0.000 1.003 118 I CA -0.942 60.057 61.300 -0.501 0.000 1.127 118 I CB 1.954 39.469 38.000 -0.809 0.000 1.304 118 I HN 0.604 nan 8.210 nan 0.000 0.446 119 L N 6.506 127.512 121.223 -0.362 0.000 2.349 119 L HA 0.700 5.041 4.340 0.000 0.000 0.278 119 L C -0.682 176.079 176.870 -0.182 0.000 0.996 119 L CA -0.221 54.487 54.840 -0.221 0.000 0.825 119 L CB 1.412 43.398 42.059 -0.123 0.000 1.243 119 L HN 0.591 nan 8.230 nan 0.000 0.412 120 A N 6.971 129.725 122.820 -0.110 0.000 2.328 120 A HA 0.680 5.000 4.320 0.000 0.000 0.318 120 A C -0.565 177.024 177.584 0.009 0.000 1.347 120 A CA -0.392 51.628 52.037 -0.029 0.000 0.842 120 A CB -0.075 18.977 19.000 0.087 0.000 1.148 120 A HN 0.686 nan 8.150 nan 0.000 0.499 121 I N 3.234 123.801 120.570 -0.004 0.000 2.365 121 I HA 0.441 4.612 4.170 0.000 0.000 0.291 121 I C 0.656 176.763 176.117 -0.017 0.000 1.004 121 I CA -0.372 60.932 61.300 0.007 0.000 1.311 121 I CB 1.177 39.194 38.000 0.028 0.000 1.401 121 I HN 0.826 nan 8.210 nan 0.000 0.491 122 R N 3.732 124.217 120.500 -0.024 0.000 2.807 122 R HA 0.712 5.052 4.340 0.000 0.000 0.276 122 R C 0.335 176.603 176.300 -0.054 0.000 0.979 122 R CA -0.514 55.541 56.100 -0.075 0.000 0.928 122 R CB 1.607 31.853 30.300 -0.089 0.000 1.191 122 R HN 0.757 nan 8.270 nan 0.000 0.471 123 G N 0.937 109.658 108.800 -0.133 0.000 2.221 123 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 123 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 123 G C -0.227 174.788 174.900 0.192 0.000 1.041 123 G CA 0.565 45.677 45.100 0.021 0.000 0.807 123 G HN 0.965 nan 8.290 nan 0.000 0.502 124 S N -0.587 115.149 115.700 0.061 0.000 2.638 124 S HA 0.765 5.235 4.470 0.000 0.000 0.298 124 S C -0.362 174.268 174.600 0.050 0.000 1.111 124 S CA -0.992 57.278 58.200 0.117 0.000 1.027 124 S CB 1.692 64.953 63.200 0.102 0.000 1.064 124 S HN 0.367 nan 8.310 nan 0.000 0.525 125 H N 1.372 120.472 119.070 0.049 0.000 2.587 125 H HA 0.326 4.882 4.556 0.000 0.000 0.325 125 H C -0.893 174.622 175.328 0.312 0.000 1.012 125 H CA -0.381 55.727 56.048 0.101 0.000 1.213 125 H CB 0.965 30.638 29.762 -0.149 0.000 1.431 125 H HN 0.660 nan 8.280 nan 0.000 0.492 126 H N 4.029 123.294 119.070 0.324 0.000 2.587 126 H HA 0.082 4.638 4.556 0.000 0.000 0.325 126 H C -1.175 174.400 175.328 0.412 0.000 1.012 126 H CA -0.660 55.580 56.048 0.320 0.000 1.213 126 H CB 0.541 30.410 29.762 0.177 0.000 1.431 126 H HN 0.512 nan 8.280 nan 0.000 0.492 127 F N 4.002 124.102 119.950 0.251 0.000 2.881 127 F HA 0.549 5.076 4.527 0.000 0.000 0.343 127 F C -0.487 175.431 175.800 0.197 0.000 1.233 127 F CA -0.247 57.846 58.000 0.155 0.000 1.262 127 F CB -0.135 38.727 39.000 -0.231 0.000 0.980 127 F HN 0.607 nan 8.300 nan 0.000 0.506 128 A N -0.062 122.919 122.820 0.268 0.000 2.524 128 A HA 0.876 5.197 4.320 0.000 0.000 0.289 128 A C -0.791 176.666 177.584 -0.213 0.000 1.248 128 A CA -0.351 51.726 52.037 0.067 0.000 0.712 128 A CB 0.224 19.225 19.000 0.001 0.000 1.312 128 A HN 0.300 nan 8.150 nan 0.000 0.441 129 A N -1.006 121.641 122.820 -0.289 0.000 2.346 129 A HA 0.534 4.854 4.320 0.000 0.000 0.252 129 A C 0.390 177.840 177.584 -0.224 0.000 1.089 129 A CA -0.057 51.775 52.037 -0.342 0.000 0.797 129 A CB -0.060 18.754 19.000 -0.311 0.000 1.047 129 A HN 0.973 nan 8.150 nan 0.000 0.494 130 L N 0.443 121.571 121.223 -0.158 0.000 2.463 130 L HA 0.044 4.384 4.340 0.000 0.000 0.219 130 L C 2.251 179.090 176.870 -0.051 0.000 1.088 130 L CA 0.673 55.468 54.840 -0.075 0.000 0.849 130 L CB -0.502 41.524 42.059 -0.056 0.000 1.012 130 L HN 0.987 nan 8.230 nan 0.000 0.468 131 W N 0.049 121.357 121.300 0.013 0.000 2.350 131 W HA -0.095 4.565 4.660 0.000 0.000 0.289 131 W C -0.992 175.534 176.519 0.012 0.000 1.215 131 W CA 0.618 57.960 57.345 -0.005 0.000 1.236 131 W CB -2.281 27.162 29.460 -0.029 0.000 1.130 131 W HN 0.232 nan 8.180 nan 0.000 0.541 132 P HA -0.103 nan 4.420 nan 0.000 0.222 132 P C 1.075 178.309 177.300 -0.111 0.000 1.147 132 P CA 1.988 64.830 63.100 -0.429 0.000 0.790 132 P CB -0.132 31.120 31.700 -0.746 0.000 0.780 133 D N -1.189 119.184 120.400 -0.046 0.000 2.194 133 D HA -0.075 4.565 4.640 0.000 0.000 0.204 133 D C 1.840 178.253 176.300 0.189 0.000 0.964 133 D CA 1.135 55.176 54.000 0.069 0.000 0.846 133 D CB -0.264 40.602 40.800 0.110 0.000 0.962 133 D HN 0.169 nan 8.370 nan 0.000 0.490 134 V N -1.459 118.554 119.914 0.166 0.000 3.125 134 V HA 0.097 4.218 4.120 0.000 0.000 0.249 134 V C 2.103 178.309 176.094 0.186 0.000 1.113 134 V CA 0.560 62.994 62.300 0.222 0.000 1.106 134 V CB -0.120 31.728 31.823 0.042 0.000 0.768 134 V HN -0.049 nan 8.190 nan 0.000 0.468 135 E N 1.847 122.141 120.200 0.157 0.000 2.070 135 E HA -0.212 4.138 4.350 0.000 0.000 0.197 135 E C -0.138 176.499 176.600 0.062 0.000 1.004 135 E CA 2.366 58.855 56.400 0.147 0.000 0.805 135 E CB -1.044 28.818 29.700 0.270 0.000 0.744 135 E HN 0.526 nan 8.360 nan 0.000 0.451 136 P HA -0.143 nan 4.420 nan 0.000 0.218 136 P C 0.738 177.907 177.300 -0.219 0.000 1.148 136 P CA 1.276 64.269 63.100 -0.179 0.000 0.822 136 P CB -0.130 31.367 31.700 -0.339 0.000 0.784 137 F N -0.110 119.823 119.950 -0.029 0.000 2.146 137 F HA -0.067 4.460 4.527 0.000 0.000 0.298 137 F C 2.480 178.242 175.800 -0.063 0.000 1.096 137 F CA 1.276 59.244 58.000 -0.054 0.000 1.275 137 F CB -1.506 37.445 39.000 -0.082 0.000 1.008 137 F HN -0.123 nan 8.300 nan 0.000 0.480 138 A N 0.036 122.921 122.820 0.108 0.000 1.933 138 A HA -0.180 4.140 4.320 0.000 0.000 0.218 138 A C 2.055 179.659 177.584 0.033 0.000 1.175 138 A CA 1.594 53.650 52.037 0.032 0.000 0.628 138 A CB -0.767 18.232 19.000 -0.002 0.000 0.814 138 A HN 0.444 nan 8.150 nan 0.000 0.444 139 E N -0.256 119.959 120.200 0.024 0.000 2.265 139 E HA -0.186 4.165 4.350 0.000 0.000 0.196 139 E C 1.302 177.904 176.600 0.003 0.000 0.996 139 E CA 1.009 57.414 56.400 0.008 0.000 0.832 139 E CB -0.124 29.575 29.700 -0.002 0.000 0.756 139 E HN 0.732 nan 8.360 nan 0.000 0.491 140 Q N -0.596 119.210 119.800 0.009 0.000 2.222 140 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 140 Q C 0.626 176.643 176.000 0.029 0.000 0.877 140 Q CA 0.248 56.059 55.803 0.013 0.000 0.958 140 Q CB 1.111 29.856 28.738 0.012 0.000 1.075 140 Q HN 0.359 nan 8.270 nan 0.000 0.483 141 G N 0.890 109.709 108.800 0.032 0.000 2.148 141 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 141 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 141 G C -0.062 174.846 174.900 0.013 0.000 0.981 141 G CA 0.026 45.149 45.100 0.039 0.000 0.670 141 G HN 0.275 nan 8.290 nan 0.000 0.528 142 L N -0.249 120.978 121.223 0.007 0.000 2.330 142 L HA 0.749 5.089 4.340 0.000 0.000 0.271 142 L C 0.530 177.325 176.870 -0.126 0.000 1.013 142 L CA -1.440 53.372 54.840 -0.047 0.000 0.816 142 L CB 2.017 44.091 42.059 0.025 0.000 1.287 142 L HN -0.087 nan 8.230 nan 0.000 0.435 143 V N 1.347 121.119 119.914 -0.237 0.000 2.481 143 V HA 0.732 4.852 4.120 0.000 0.000 0.286 143 V C 0.093 176.010 176.094 -0.296 0.000 1.042 143 V CA -0.342 61.760 62.300 -0.330 0.000 0.928 143 V CB 1.429 33.032 31.823 -0.367 0.000 0.986 143 V HN 0.860 nan 8.190 nan 0.000 0.462 144 A N 5.065 127.669 122.820 -0.361 0.000 2.422 144 A HA 0.890 5.211 4.320 0.000 0.000 0.302 144 A C -1.520 175.918 177.584 -0.243 0.000 1.041 144 A CA -0.523 51.328 52.037 -0.311 0.000 0.708 144 A CB 1.633 20.470 19.000 -0.273 0.000 1.257 144 A HN 0.776 nan 8.150 nan 0.000 0.414 145 L N 1.500 122.644 121.223 -0.131 0.000 2.385 145 L HA 0.854 5.194 4.340 0.000 0.000 0.273 145 L C -0.325 176.511 176.870 -0.056 0.000 0.990 145 L CA 0.142 54.977 54.840 -0.009 0.000 0.821 145 L CB 2.012 44.122 42.059 0.085 0.000 1.279 145 L HN 0.741 nan 8.230 nan 0.000 0.412 146 S N 4.262 119.943 115.700 -0.031 0.000 2.569 146 S HA 0.937 5.407 4.470 0.000 0.000 0.280 146 S C -1.189 173.403 174.600 -0.014 0.000 1.111 146 S CA -0.542 57.638 58.200 -0.035 0.000 0.887 146 S CB 1.278 64.461 63.200 -0.028 0.000 1.095 146 S HN 0.579 nan 8.310 nan 0.000 0.476 147 M N 2.595 122.179 119.600 -0.027 0.000 2.433 147 M HA 0.647 5.127 4.480 0.000 0.000 0.290 147 M C -1.550 174.720 176.300 -0.050 0.000 1.173 147 M CA -0.463 54.824 55.300 -0.022 0.000 0.905 147 M CB 2.214 34.811 32.600 -0.005 0.000 1.692 147 M HN 0.306 nan 8.290 nan 0.000 0.462 148 V N 2.527 122.402 119.914 -0.066 0.000 2.777 148 V HA 0.589 4.709 4.120 0.000 0.000 0.306 148 V C -1.172 174.903 176.094 -0.031 0.000 1.112 148 V CA -1.009 61.239 62.300 -0.088 0.000 0.917 148 V CB 2.322 33.995 31.823 -0.250 0.000 1.018 148 V HN 0.987 nan 8.190 nan 0.000 0.426 149 N N 2.502 121.207 118.700 0.008 0.000 2.472 149 N HA 0.603 5.343 4.740 0.000 0.000 0.289 149 N C -0.075 175.500 175.510 0.108 0.000 1.156 149 N CA -0.205 52.883 53.050 0.064 0.000 0.940 149 N CB 2.273 40.810 38.487 0.084 0.000 1.200 149 N HN 0.688 nan 8.380 nan 0.000 0.511 150 S N -0.082 115.719 115.700 0.168 0.000 3.831 150 S HA 0.538 5.008 4.470 0.000 0.000 0.222 150 S C 0.588 175.397 174.600 0.348 0.000 1.036 150 S CA -0.650 57.696 58.200 0.243 0.000 1.519 150 S CB 0.159 63.493 63.200 0.223 0.000 1.039 150 S HN 0.749 nan 8.310 nan 0.000 0.690 151 M N 1.251 121.051 119.600 0.333 0.000 2.528 151 M HA 0.513 4.993 4.480 0.000 0.000 0.318 151 M C -0.734 175.602 176.300 0.060 0.000 1.195 151 M CA -0.121 55.310 55.300 0.219 0.000 1.000 151 M CB -0.035 32.665 32.600 0.165 0.000 1.615 151 M HN 0.495 nan 8.290 nan 0.000 0.469 152 T N 2.317 116.846 114.554 -0.041 0.000 2.871 152 T HA 0.282 4.632 4.350 0.000 0.000 0.296 152 T C 0.785 175.504 174.700 0.031 0.000 0.998 152 T CA 0.364 62.484 62.100 0.033 0.000 1.162 152 T CB -0.482 68.390 68.868 0.006 0.000 0.947 152 T HN 0.894 nan 8.240 nan 0.000 0.536 153 C N 1.281 120.630 119.300 0.083 0.000 4.449 153 C HA 0.413 4.873 4.460 0.000 0.000 0.358 153 C C -0.209 174.858 174.990 0.129 0.000 1.946 153 C CA -0.639 58.443 59.018 0.106 0.000 1.718 153 C CB -0.778 27.036 27.740 0.124 0.000 2.875 153 C HN 0.522 nan 8.230 nan 0.000 0.591 154 V N 2.332 122.326 119.914 0.133 0.000 2.495 154 V HA 0.577 4.697 4.120 0.000 0.000 0.298 154 V C -0.101 176.007 176.094 0.023 0.000 1.031 154 V CA -0.254 62.126 62.300 0.132 0.000 0.871 154 V CB 1.856 33.820 31.823 0.236 0.000 0.988 154 V HN 0.225 nan 8.190 nan 0.000 0.432 155 V N 7.573 127.487 119.914 0.000 0.000 2.408 155 V HA 0.248 4.368 4.120 0.000 0.000 0.267 155 V C -2.124 173.902 176.094 -0.114 0.000 1.047 155 V CA -1.630 60.615 62.300 -0.091 0.000 0.937 155 V CB 1.122 32.912 31.823 -0.055 0.000 0.999 155 V HN 0.757 nan 8.190 nan 0.000 0.472 156 P HA 0.035 nan 4.420 nan 0.000 0.267 156 P C -0.218 177.057 177.300 -0.042 0.000 1.200 156 P CA -0.117 62.830 63.100 -0.256 0.000 0.772 156 P CB 0.231 31.585 31.700 -0.578 0.000 0.855 157 H N 1.949 121.022 119.070 0.006 0.000 3.125 157 H HA 0.233 4.790 4.556 0.000 0.000 0.310 157 H C 1.639 176.958 175.328 -0.014 0.000 0.980 157 H CA 2.208 58.266 56.048 0.016 0.000 1.422 157 H CB -0.558 29.244 29.762 0.067 0.000 1.432 157 H HN 0.734 nan 8.280 nan 0.000 0.577 158 G N 2.300 110.826 108.800 -0.457 0.000 2.176 158 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 158 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 158 G C 0.436 175.229 174.900 -0.178 0.000 0.979 158 G CA 0.264 45.182 45.100 -0.302 0.000 0.641 158 G HN 0.961 nan 8.290 nan 0.000 0.530 159 A N -0.146 122.575 122.820 -0.164 0.000 2.242 159 A HA 0.841 5.161 4.320 0.000 0.000 0.304 159 A C 1.306 178.813 177.584 -0.130 0.000 1.100 159 A CA 0.552 52.499 52.037 -0.150 0.000 0.860 159 A CB 0.504 19.390 19.000 -0.190 0.000 1.168 159 A HN 1.008 nan 8.150 nan 0.000 0.503 160 R N -1.245 119.184 120.500 -0.118 0.000 2.307 160 R HA 0.253 4.593 4.340 0.000 0.000 0.200 160 R C -0.324 175.924 176.300 -0.088 0.000 0.893 160 R CA 0.006 56.050 56.100 -0.093 0.000 1.042 160 R CB 0.283 30.535 30.300 -0.080 0.000 1.059 160 R HN 0.546 nan 8.270 nan 0.000 0.530 161 Q N 1.329 121.062 119.800 -0.111 0.000 2.451 161 Q HA 0.481 4.821 4.340 0.000 0.000 0.281 161 Q C -2.689 173.233 176.000 -0.130 0.000 1.099 161 Q CA -2.525 53.216 55.803 -0.104 0.000 0.806 161 Q CB 2.582 31.256 28.738 -0.107 0.000 1.419 161 Q HN -0.003 nan 8.270 nan 0.000 0.427 162 P HA 0.162 nan 4.420 nan 0.000 0.272 162 P C -0.214 177.002 177.300 -0.141 0.000 1.230 162 P CA -0.130 62.913 63.100 -0.095 0.000 0.788 162 P CB 1.346 33.031 31.700 -0.025 0.000 0.949 163 L N 0.461 121.592 121.223 -0.154 0.000 1.998 163 L HA 0.331 4.671 4.340 0.000 0.000 0.194 163 L C 0.043 177.018 176.870 0.174 0.000 1.198 163 L CA 0.445 55.208 54.840 -0.128 0.000 1.134 163 L CB -0.093 41.725 42.059 -0.401 0.000 2.366 163 L HN 0.011 nan 8.230 nan 0.000 0.504 164 F N 1.124 121.136 119.950 0.102 0.000 2.440 164 F HA 0.583 5.110 4.527 0.000 0.000 0.323 164 F C 1.496 177.368 175.800 0.120 0.000 1.192 164 F CA -0.598 57.480 58.000 0.130 0.000 1.252 164 F CB -0.382 38.679 39.000 0.101 0.000 1.214 164 F HN 0.111 nan 8.300 nan 0.000 0.578 165 G N -0.593 108.409 108.800 0.336 0.000 2.543 165 G HA2 0.291 4.251 3.960 0.000 0.000 0.290 165 G HA3 0.291 4.251 3.960 0.000 0.000 0.290 165 G C 0.730 175.760 174.900 0.215 0.000 1.310 165 G CA 0.018 45.252 45.100 0.223 0.000 1.025 165 G HN 0.697 nan 8.290 nan 0.000 0.502 166 T N -0.301 114.363 114.554 0.185 0.000 3.072 166 T HA -0.096 4.254 4.350 0.000 0.000 0.266 166 T C 0.799 175.594 174.700 0.159 0.000 1.127 166 T CA 0.606 62.823 62.100 0.194 0.000 1.107 166 T CB -0.858 68.145 68.868 0.225 0.000 0.910 166 T HN 0.524 nan 8.240 nan 0.000 0.513 167 N N 2.574 121.352 118.700 0.130 0.000 2.777 167 N HA -0.104 4.637 4.740 0.000 0.000 0.301 167 N C -2.704 172.847 175.510 0.068 0.000 1.107 167 N CA 0.663 53.762 53.050 0.082 0.000 0.790 167 N CB -0.343 38.177 38.487 0.056 0.000 0.980 167 N HN 0.471 nan 8.380 nan 0.000 0.584 168 P HA 0.342 nan 4.420 nan 0.000 0.276 168 P C 0.041 177.369 177.300 0.047 0.000 1.244 168 P CA -0.311 62.815 63.100 0.044 0.000 0.801 168 P CB 1.224 32.935 31.700 0.018 0.000 1.006 169 I N 0.522 121.152 120.570 0.099 0.000 2.533 169 I HA 0.588 4.758 4.170 0.000 0.000 0.290 169 I C -0.202 176.030 176.117 0.192 0.000 1.056 169 I CA -0.886 60.497 61.300 0.139 0.000 1.057 169 I CB 2.140 40.263 38.000 0.205 0.000 1.240 169 I HN 0.351 nan 8.210 nan 0.000 0.423 170 A N 5.658 128.521 122.820 0.071 0.000 2.401 170 A HA 0.875 5.195 4.320 0.000 0.000 0.310 170 A C -1.641 175.808 177.584 -0.225 0.000 1.075 170 A CA -0.432 51.578 52.037 -0.045 0.000 0.746 170 A CB 1.687 20.697 19.000 0.017 0.000 1.277 170 A HN 0.589 nan 8.150 nan 0.000 0.425 171 F N 0.924 120.397 119.950 -0.796 0.000 2.581 171 F HA 0.694 5.221 4.527 0.000 0.000 0.311 171 F C 0.029 175.582 175.800 -0.413 0.000 1.113 171 F CA -0.142 57.432 58.000 -0.710 0.000 0.935 171 F CB 2.075 40.360 39.000 -1.192 0.000 1.232 171 F HN 0.852 nan 8.300 nan 0.000 0.445 172 G N 3.209 111.417 108.800 -0.986 0.000 2.662 172 G HA2 0.789 4.749 3.960 0.000 0.000 0.302 172 G HA3 0.789 4.749 3.960 0.000 0.000 0.302 172 G C -2.147 172.285 174.900 -0.780 0.000 1.389 172 G CA -0.565 44.158 45.100 -0.628 0.000 0.998 172 G HN 1.097 nan 8.290 nan 0.000 0.502 173 A N 3.464 126.042 122.820 -0.405 0.000 2.520 173 A HA 0.956 5.276 4.320 0.000 0.000 0.298 173 A C -2.972 174.675 177.584 0.105 0.000 1.051 173 A CA -1.445 50.507 52.037 -0.142 0.000 0.690 173 A CB 2.541 21.601 19.000 0.100 0.000 1.281 173 A HN 0.535 nan 8.150 nan 0.000 0.402 174 P HA 0.493 nan 4.420 nan 0.000 0.276 174 P C -1.111 176.309 177.300 0.199 0.000 1.244 174 P CA -0.190 63.016 63.100 0.177 0.000 0.801 174 P CB 0.864 32.661 31.700 0.160 0.000 1.006 175 R N 0.264 120.814 120.500 0.084 0.000 2.604 175 R HA 0.682 5.022 4.340 0.000 0.000 0.281 175 R C 0.549 176.850 176.300 0.002 0.000 1.020 175 R CA -0.931 55.182 56.100 0.021 0.000 0.899 175 R CB 0.967 31.272 30.300 0.008 0.000 1.205 175 R HN 0.259 nan 8.270 nan 0.000 0.450 176 A N 2.441 125.252 122.820 -0.015 0.000 1.978 176 A HA -0.048 4.272 4.320 0.000 0.000 0.220 176 A C 1.590 179.159 177.584 -0.025 0.000 1.170 176 A CA 1.632 53.656 52.037 -0.021 0.000 0.636 176 A CB -0.562 18.421 19.000 -0.028 0.000 0.810 176 A HN 0.894 nan 8.150 nan 0.000 0.448 177 G N -1.761 107.026 108.800 -0.023 0.000 3.523 177 G HA2 0.499 4.459 3.960 0.000 0.000 0.270 177 G HA3 0.499 4.459 3.960 0.000 0.000 0.270 177 G C 0.376 175.256 174.900 -0.034 0.000 1.134 177 G CA 0.707 45.793 45.100 -0.023 0.000 0.825 177 G HN 1.152 nan 8.290 nan 0.000 0.534 178 G N -0.698 108.072 108.800 -0.049 0.000 2.335 178 G HA2 0.330 4.291 3.960 0.000 0.000 0.291 178 G HA3 0.330 4.291 3.960 0.000 0.000 0.291 178 G C -1.200 173.625 174.900 -0.125 0.000 1.261 178 G CA -0.844 44.202 45.100 -0.089 0.000 0.871 178 G HN 0.008 nan 8.290 nan 0.000 0.491 179 E N 0.739 120.793 120.200 -0.244 0.000 2.422 179 E HA 0.266 4.616 4.350 0.000 0.000 0.260 179 E C -2.084 174.425 176.600 -0.153 0.000 1.108 179 E CA -0.964 55.230 56.400 -0.343 0.000 0.943 179 E CB 0.437 29.550 29.700 -0.979 0.000 0.961 179 E HN 0.081 nan 8.360 nan 0.000 0.443 180 P HA 0.027 nan 4.420 nan 0.000 0.267 180 P C -0.234 177.159 177.300 0.154 0.000 1.200 180 P CA 0.356 63.499 63.100 0.071 0.000 0.772 180 P CB 0.333 32.084 31.700 0.085 0.000 0.855 181 I N 2.683 123.333 120.570 0.133 0.000 2.379 181 I HA 0.154 4.324 4.170 0.000 0.000 0.290 181 I C -0.122 176.083 176.117 0.146 0.000 1.063 181 I CA 0.081 61.489 61.300 0.179 0.000 1.351 181 I CB 0.343 38.468 38.000 0.208 0.000 1.410 181 I HN -0.012 nan 8.210 nan 0.000 0.505 182 V N 7.568 127.579 119.914 0.161 0.000 2.686 182 V HA 0.475 4.595 4.120 0.000 0.000 0.306 182 V C -0.602 175.588 176.094 0.160 0.000 1.065 182 V CA -0.689 61.661 62.300 0.083 0.000 0.894 182 V CB 1.769 33.617 31.823 0.042 0.000 1.004 182 V HN 0.538 nan 8.190 nan 0.000 0.424 183 F N 1.407 121.452 119.950 0.157 0.000 2.577 183 F HA 0.969 5.496 4.527 0.000 0.000 0.318 183 F C -0.992 174.884 175.800 0.126 0.000 1.065 183 F CA -1.469 56.596 58.000 0.107 0.000 0.929 183 F CB 2.005 41.068 39.000 0.105 0.000 1.237 183 F HN 0.460 nan 8.300 nan 0.000 0.468 184 D N 3.468 124.139 120.400 0.453 0.000 2.470 184 D HA 0.496 5.137 4.640 0.000 0.000 0.233 184 D C -1.930 174.520 176.300 0.250 0.000 1.372 184 D CA -0.203 53.994 54.000 0.329 0.000 0.994 184 D CB 1.478 42.465 40.800 0.312 0.000 1.377 184 D HN 0.833 nan 8.370 nan 0.000 0.586 185 L N 0.829 122.180 121.223 0.213 0.000 2.422 185 L HA 1.035 5.375 4.340 0.000 0.000 0.264 185 L C -0.323 176.552 176.870 0.008 0.000 0.984 185 L CA -1.276 53.587 54.840 0.037 0.000 0.819 185 L CB 1.571 43.547 42.059 -0.138 0.000 1.330 185 L HN 0.260 nan 8.230 nan 0.000 0.410 186 A N 0.830 123.646 122.820 -0.008 0.000 2.371 186 A HA 0.539 4.859 4.320 0.000 0.000 0.257 186 A C 1.084 178.664 177.584 -0.007 0.000 1.089 186 A CA 0.246 52.304 52.037 0.036 0.000 0.794 186 A CB 0.277 19.329 19.000 0.086 0.000 1.029 186 A HN 1.027 nan 8.150 nan 0.000 0.488 187 T N -0.707 113.911 114.554 0.105 0.000 3.148 187 T HA 0.114 4.464 4.350 0.000 0.000 0.253 187 T C 0.800 175.725 174.700 0.375 0.000 1.134 187 T CA 0.523 62.783 62.100 0.268 0.000 1.051 187 T CB -0.719 68.310 68.868 0.268 0.000 0.959 187 T HN 0.847 nan 8.240 nan 0.000 0.525 188 S N 0.558 116.401 115.700 0.239 0.000 2.610 188 S HA 0.732 5.202 4.470 0.000 0.000 0.273 188 S C 1.767 176.498 174.600 0.219 0.000 1.274 188 S CA -0.451 57.893 58.200 0.240 0.000 1.023 188 S CB 1.355 64.679 63.200 0.207 0.000 0.962 188 S HN 0.300 nan 8.310 nan 0.000 0.523 189 A N 2.141 125.092 122.820 0.218 0.000 1.896 189 A HA -0.032 4.289 4.320 0.000 0.000 0.220 189 A C 1.107 178.759 177.584 0.114 0.000 1.206 189 A CA 1.820 53.967 52.037 0.185 0.000 0.647 189 A CB -1.271 17.814 19.000 0.143 0.000 0.828 189 A HN 1.107 nan 8.150 nan 0.000 0.455 190 I N -5.356 115.277 120.570 0.105 0.000 2.785 190 I HA 0.747 4.917 4.170 0.000 0.000 0.302 190 I C 0.029 176.210 176.117 0.106 0.000 1.069 190 I CA -1.115 60.232 61.300 0.079 0.000 1.045 190 I CB 2.058 40.092 38.000 0.058 0.000 1.236 190 I HN 0.182 nan 8.210 nan 0.000 0.429 191 A N 2.221 125.103 122.820 0.103 0.000 2.498 191 A HA 0.091 4.411 4.320 0.000 0.000 0.239 191 A C 0.977 178.663 177.584 0.170 0.000 1.068 191 A CA 0.261 52.392 52.037 0.157 0.000 0.766 191 A CB -0.281 18.823 19.000 0.173 0.000 1.003 191 A HN 1.016 nan 8.150 nan 0.000 0.497 192 H N 2.307 121.462 119.070 0.142 0.000 2.390 192 H HA -0.137 4.420 4.556 0.000 0.000 0.298 192 H C 1.991 177.388 175.328 0.115 0.000 1.106 192 H CA 2.761 58.894 56.048 0.142 0.000 1.297 192 H CB -0.132 29.741 29.762 0.185 0.000 1.375 192 H HN 0.717 nan 8.280 nan 0.000 0.509 193 G N -0.229 108.659 108.800 0.148 0.000 2.442 193 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 193 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 193 G C 1.352 176.181 174.900 -0.119 0.000 1.141 193 G CA 1.071 46.167 45.100 -0.007 0.000 0.763 193 G HN 0.443 nan 8.290 nan 0.000 0.554 194 D N -0.033 120.325 120.400 -0.070 0.000 2.149 194 D HA -0.089 4.551 4.640 0.000 0.000 0.198 194 D C 2.730 178.960 176.300 -0.116 0.000 0.990 194 D CA 0.721 54.667 54.000 -0.090 0.000 0.839 194 D CB -0.231 40.553 40.800 -0.027 0.000 0.948 194 D HN 0.223 nan 8.370 nan 0.000 0.460 195 V N 0.552 120.389 119.914 -0.129 0.000 2.343 195 V HA -0.258 3.863 4.120 0.000 0.000 0.247 195 V C 2.330 178.345 176.094 -0.130 0.000 1.051 195 V CA 1.596 63.816 62.300 -0.133 0.000 1.036 195 V CB -0.566 31.148 31.823 -0.182 0.000 0.654 195 V HN 0.246 nan 8.190 nan 0.000 0.451 196 Q N -0.618 119.089 119.800 -0.155 0.000 2.084 196 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 196 Q C 2.363 178.332 176.000 -0.051 0.000 0.978 196 Q CA 1.428 57.222 55.803 -0.016 0.000 0.844 196 Q CB -0.207 28.621 28.738 0.151 0.000 0.898 196 Q HN 0.468 nan 8.270 nan 0.000 0.426 197 I N 0.906 121.311 120.570 -0.274 0.000 2.163 197 I HA -0.256 3.914 4.170 0.000 0.000 0.243 197 I C 2.392 178.397 176.117 -0.187 0.000 1.085 197 I CA 1.431 62.481 61.300 -0.417 0.000 1.347 197 I CB -1.409 36.311 38.000 -0.465 0.000 1.044 197 I HN 0.151 nan 8.210 nan 0.000 0.408 198 A N 0.821 123.564 122.820 -0.128 0.000 1.902 198 A HA -0.132 4.188 4.320 0.000 0.000 0.217 198 A C 2.568 180.127 177.584 -0.040 0.000 1.181 198 A CA 2.028 54.021 52.037 -0.074 0.000 0.623 198 A CB -0.783 18.183 19.000 -0.056 0.000 0.818 198 A HN 0.429 nan 8.150 nan 0.000 0.443 199 A N -0.336 122.468 122.820 -0.025 0.000 1.933 199 A HA -0.144 4.177 4.320 0.000 0.000 0.218 199 A C 2.180 179.778 177.584 0.023 0.000 1.175 199 A CA 2.130 54.171 52.037 0.006 0.000 0.628 199 A CB -0.413 18.601 19.000 0.023 0.000 0.814 199 A HN 0.473 nan 8.150 nan 0.000 0.444 200 R N 0.480 121.001 120.500 0.034 0.000 2.066 200 R HA -0.063 4.277 4.340 0.000 0.000 0.232 200 R C 1.594 177.908 176.300 0.024 0.000 1.131 200 R CA 2.039 58.178 56.100 0.064 0.000 0.955 200 R CB -0.584 29.799 30.300 0.140 0.000 0.851 200 R HN 0.618 nan 8.270 nan 0.000 0.432 201 E N -0.722 119.469 120.200 -0.014 0.000 2.511 201 E HA 0.104 4.454 4.350 0.000 0.000 0.196 201 E C 0.316 176.907 176.600 -0.015 0.000 1.066 201 E CA 0.425 56.811 56.400 -0.024 0.000 0.871 201 E CB 0.080 29.748 29.700 -0.053 0.000 0.863 201 E HN 0.602 nan 8.360 nan 0.000 0.520 202 G N 2.673 111.470 108.800 -0.006 0.000 2.305 202 G HA2 -0.350 3.611 3.960 0.000 0.000 0.287 202 G HA3 -0.350 3.611 3.960 0.000 0.000 0.287 202 G C 0.078 174.973 174.900 -0.008 0.000 1.036 202 G CA 0.938 46.036 45.100 -0.002 0.000 0.887 202 G HN 0.359 nan 8.290 nan 0.000 0.505 203 R N -1.410 119.081 120.500 -0.015 0.000 2.919 203 R HA 0.871 5.211 4.340 0.000 0.000 0.260 203 R C 0.010 176.302 176.300 -0.013 0.000 1.067 203 R CA -1.265 54.826 56.100 -0.015 0.000 1.003 203 R CB 1.331 31.617 30.300 -0.022 0.000 1.192 203 R HN 0.119 nan 8.270 nan 0.000 0.488 204 L N 0.999 122.216 121.223 -0.009 0.000 2.416 204 L HA 0.445 4.785 4.340 0.000 0.000 0.262 204 L C -0.009 176.857 176.870 -0.008 0.000 1.093 204 L CA -1.022 53.815 54.840 -0.006 0.000 0.801 204 L CB 0.834 42.892 42.059 -0.001 0.000 1.191 204 L HN 0.390 nan 8.230 nan 0.000 0.459 205 L N 1.022 122.243 121.223 -0.003 0.000 2.358 205 L HA 0.492 4.832 4.340 0.000 0.000 0.268 205 L C -2.212 174.662 176.870 0.005 0.000 1.032 205 L CA -1.890 52.949 54.840 -0.002 0.000 0.805 205 L CB 1.286 43.346 42.059 0.002 0.000 1.253 205 L HN 0.297 nan 8.230 nan 0.000 0.452 206 P HA 0.105 nan 4.420 nan 0.000 0.272 206 P C -0.897 176.414 177.300 0.018 0.000 1.223 206 P CA -0.224 62.884 63.100 0.013 0.000 0.784 206 P CB 0.644 32.353 31.700 0.015 0.000 0.923 207 A N 1.785 124.616 122.820 0.019 0.000 2.296 207 A HA 0.527 4.847 4.320 0.000 0.000 0.264 207 A C 1.290 178.892 177.584 0.029 0.000 1.097 207 A CA 0.265 52.315 52.037 0.022 0.000 0.811 207 A CB -1.003 18.008 19.000 0.019 0.000 1.072 207 A HN 0.834 nan 8.150 nan 0.000 0.495 208 G N -0.873 107.947 108.800 0.032 0.000 2.143 208 G HA2 -0.243 3.718 3.960 0.000 0.000 0.248 208 G HA3 -0.243 3.718 3.960 0.000 0.000 0.248 208 G C 0.450 175.381 174.900 0.052 0.000 0.991 208 G CA 0.926 46.050 45.100 0.040 0.000 0.689 208 G HN 0.645 nan 8.290 nan 0.000 0.522 209 M N -0.750 118.881 119.600 0.051 0.000 2.449 209 M HA 0.387 4.867 4.480 0.000 0.000 0.262 209 M C 1.233 177.575 176.300 0.070 0.000 1.152 209 M CA 1.119 56.459 55.300 0.065 0.000 1.104 209 M CB 1.188 33.823 32.600 0.058 0.000 1.416 209 M HN 0.501 nan 8.290 nan 0.000 0.519 210 G N 0.319 109.153 108.800 0.057 0.000 2.645 210 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 210 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 210 G C -1.717 173.209 174.900 0.043 0.000 1.415 210 G CA -0.557 44.577 45.100 0.058 0.000 0.785 210 G HN 0.048 nan 8.290 nan 0.000 0.483 211 V N -1.954 117.984 119.914 0.041 0.000 3.130 211 V HA 0.849 4.970 4.120 0.000 0.000 0.310 211 V C -0.630 175.482 176.094 0.029 0.000 1.158 211 V CA -0.734 61.583 62.300 0.029 0.000 1.029 211 V CB 1.771 33.606 31.823 0.020 0.000 1.057 211 V HN 0.992 nan 8.190 nan 0.000 0.436 212 D N 1.278 121.691 120.400 0.022 0.000 2.478 212 D HA 0.258 4.898 4.640 0.000 0.000 0.269 212 D C 1.332 177.643 176.300 0.018 0.000 1.232 212 D CA -0.217 53.797 54.000 0.023 0.000 1.059 212 D CB 0.427 41.238 40.800 0.018 0.000 1.104 212 D HN 0.778 nan 8.370 nan 0.000 0.566 213 R N -0.671 119.840 120.500 0.018 0.000 2.200 213 R HA -0.140 4.200 4.340 0.000 0.000 0.234 213 R C -0.044 176.257 176.300 0.003 0.000 1.127 213 R CA 1.328 57.435 56.100 0.012 0.000 0.989 213 R CB -0.523 29.785 30.300 0.014 0.000 0.869 213 R HN 0.353 nan 8.270 nan 0.000 0.459 214 D N -0.012 120.390 120.400 0.003 0.000 2.339 214 D HA 0.104 4.744 4.640 0.000 0.000 0.217 214 D C 0.842 177.138 176.300 -0.007 0.000 1.050 214 D CA 0.871 54.870 54.000 -0.003 0.000 0.856 214 D CB 0.839 41.638 40.800 -0.001 0.000 0.922 214 D HN 0.554 nan 8.370 nan 0.000 0.518 215 G N 1.174 109.971 108.800 -0.005 0.000 2.143 215 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 215 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 215 G C 0.266 175.163 174.900 -0.004 0.000 0.981 215 G CA -0.033 45.062 45.100 -0.008 0.000 0.665 215 G HN 0.311 nan 8.290 nan 0.000 0.528 216 L N 0.534 121.758 121.223 0.001 0.000 2.357 216 L HA 0.457 4.797 4.340 0.000 0.000 0.273 216 L C -1.831 175.045 176.870 0.010 0.000 1.080 216 L CA -2.388 52.454 54.840 0.004 0.000 0.803 216 L CB 1.143 43.204 42.059 0.004 0.000 1.174 216 L HN -0.154 nan 8.230 nan 0.000 0.443 217 P HA 0.047 nan 4.420 nan 0.000 0.266 217 P C -0.588 176.721 177.300 0.016 0.000 1.195 217 P CA 0.252 63.361 63.100 0.016 0.000 0.768 217 P CB 0.759 32.468 31.700 0.015 0.000 0.838 218 T N 1.426 115.992 114.554 0.020 0.000 2.853 218 T HA 0.268 4.618 4.350 0.000 0.000 0.311 218 T C -0.361 174.351 174.700 0.020 0.000 1.307 218 T CA -0.389 61.722 62.100 0.019 0.000 1.019 218 T CB 1.163 70.043 68.868 0.020 0.000 1.264 218 T HN 0.309 nan 8.240 nan 0.000 0.497 219 Q N 0.487 120.296 119.800 0.016 0.000 2.164 219 Q HA 0.226 4.566 4.340 0.000 0.000 0.226 219 Q C -0.479 175.527 176.000 0.011 0.000 0.813 219 Q CA -0.059 55.752 55.803 0.014 0.000 0.978 219 Q CB 1.038 29.782 28.738 0.011 0.000 1.149 219 Q HN 0.602 nan 8.270 nan 0.000 0.489 220 E N 2.999 123.207 120.200 0.013 0.000 2.089 220 E HA 0.061 4.411 4.350 0.000 0.000 0.284 220 E C -1.811 174.797 176.600 0.013 0.000 1.023 220 E CA -1.768 54.639 56.400 0.012 0.000 0.819 220 E CB 1.060 30.768 29.700 0.014 0.000 1.076 220 E HN 0.043 nan 8.360 nan 0.000 0.396 221 P HA -0.217 nan 4.420 nan 0.000 0.216 221 P C 1.003 178.313 177.300 0.016 0.000 1.150 221 P CA 1.158 64.259 63.100 0.002 0.000 0.843 221 P CB 0.299 31.991 31.700 -0.013 0.000 0.787 222 R N -0.071 120.442 120.500 0.021 0.000 2.096 222 R HA -0.008 4.332 4.340 0.000 0.000 0.235 222 R C 2.450 178.772 176.300 0.038 0.000 1.127 222 R CA 1.471 57.590 56.100 0.032 0.000 0.968 222 R CB -1.439 28.878 30.300 0.029 0.000 0.861 222 R HN 0.198 nan 8.270 nan 0.000 0.440 223 A N 1.087 123.926 122.820 0.032 0.000 1.969 223 A HA -0.079 4.241 4.320 0.000 0.000 0.218 223 A C 2.223 179.833 177.584 0.043 0.000 1.169 223 A CA 0.990 53.047 52.037 0.033 0.000 0.635 223 A CB -0.345 18.670 19.000 0.026 0.000 0.810 223 A HN 0.166 nan 8.150 nan 0.000 0.445 224 I N -0.600 119.998 120.570 0.046 0.000 2.333 224 I HA -0.175 3.995 4.170 0.000 0.000 0.246 224 I C 2.212 178.384 176.117 0.092 0.000 1.106 224 I CA 0.856 62.194 61.300 0.064 0.000 1.411 224 I CB -0.270 37.765 38.000 0.059 0.000 1.082 224 I HN 0.257 nan 8.210 nan 0.000 0.420 225 L N 0.050 121.326 121.223 0.089 0.000 2.141 225 L HA -0.127 4.213 4.340 0.000 0.000 0.209 225 L C 0.295 177.237 176.870 0.121 0.000 1.094 225 L CA 0.930 55.848 54.840 0.131 0.000 0.763 225 L CB -0.376 41.748 42.059 0.107 0.000 0.908 225 L HN 0.205 nan 8.230 nan 0.000 0.437 226 D N 0.583 121.034 120.400 0.085 0.000 2.564 226 D HA 0.278 4.918 4.640 0.000 0.000 0.226 226 D C 1.097 177.432 176.300 0.058 0.000 1.149 226 D CA 0.679 54.722 54.000 0.072 0.000 0.994 226 D CB 0.827 41.661 40.800 0.057 0.000 1.029 226 D HN 0.319 nan 8.370 nan 0.000 0.517 227 G N 1.070 109.908 108.800 0.062 0.000 2.195 227 G HA2 -0.220 3.741 3.960 0.000 0.000 0.246 227 G HA3 -0.220 3.741 3.960 0.000 0.000 0.246 227 G C 0.773 175.696 174.900 0.039 0.000 0.984 227 G CA -0.085 45.040 45.100 0.043 0.000 0.633 227 G HN 0.664 nan 8.290 nan 0.000 0.525 228 G N -0.429 108.403 108.800 0.052 0.000 2.543 228 G HA2 0.934 4.894 3.960 0.000 0.000 0.267 228 G HA3 0.934 4.894 3.960 0.000 0.000 0.267 228 G C 0.039 174.975 174.900 0.060 0.000 1.406 228 G CA 0.709 45.837 45.100 0.048 0.000 1.048 228 G HN 1.766 nan 8.290 nan 0.000 0.548 229 A N -1.982 120.876 122.820 0.063 0.000 2.586 229 A HA 0.667 4.987 4.320 0.000 0.000 0.290 229 A C -1.203 176.435 177.584 0.090 0.000 1.086 229 A CA -0.625 51.460 52.037 0.079 0.000 0.665 229 A CB 0.623 19.651 19.000 0.046 0.000 1.279 229 A HN 0.640 nan 8.150 nan 0.000 0.423 230 L N 0.389 121.681 121.223 0.116 0.000 2.352 230 L HA 0.601 4.942 4.340 0.000 0.000 0.269 230 L C -0.591 176.348 176.870 0.114 0.000 1.034 230 L CA -0.713 54.201 54.840 0.123 0.000 0.806 230 L CB 1.359 43.517 42.059 0.165 0.000 1.244 230 L HN 0.613 nan 8.230 nan 0.000 0.447 231 L N 2.560 123.853 121.223 0.116 0.000 2.334 231 L HA 0.492 4.832 4.340 0.000 0.000 0.275 231 L C -2.184 174.779 176.870 0.156 0.000 1.036 231 L CA -1.915 52.996 54.840 0.119 0.000 0.807 231 L CB 1.524 43.644 42.059 0.102 0.000 1.231 231 L HN 0.316 nan 8.230 nan 0.000 0.438 232 P HA 0.041 nan 4.420 nan 0.000 0.275 232 P C -0.676 176.710 177.300 0.143 0.000 1.227 232 P CA -0.317 62.892 63.100 0.181 0.000 0.781 232 P CB 0.482 32.279 31.700 0.162 0.000 0.906 233 F N 0.812 120.794 119.950 0.052 0.000 2.518 233 F HA 0.431 4.959 4.527 0.000 0.000 0.359 233 F C 1.347 177.136 175.800 -0.019 0.000 1.118 233 F CA 0.681 58.693 58.000 0.019 0.000 1.287 233 F CB -0.387 38.619 39.000 0.011 0.000 1.132 233 F HN 0.688 nan 8.300 nan 0.000 0.587 234 G N 1.536 110.248 108.800 -0.146 0.000 2.228 234 G HA2 0.072 4.033 3.960 0.000 0.000 0.270 234 G HA3 0.072 4.033 3.960 0.000 0.000 0.270 234 G C 1.193 175.905 174.900 -0.313 0.000 0.976 234 G CA 0.637 45.557 45.100 -0.301 0.000 0.636 234 G HN 2.638 nan 8.290 nan 0.000 0.542 235 G N -0.408 108.240 108.800 -0.254 0.000 2.516 235 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 235 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 235 G C 0.748 175.400 174.900 -0.412 0.000 1.165 235 G CA 1.253 46.216 45.100 -0.229 0.000 1.013 235 G HN 1.786 nan 8.290 nan 0.000 0.590 236 H N 1.304 119.937 119.070 -0.729 0.000 2.422 236 H HA 0.033 4.589 4.556 0.000 0.000 0.298 236 H C 2.193 177.342 175.328 -0.298 0.000 1.098 236 H CA 1.789 57.456 56.048 -0.635 0.000 1.315 236 H CB -0.369 29.027 29.762 -0.610 0.000 1.382 236 H HN 0.600 nan 8.280 nan 0.000 0.523 237 K N 0.588 120.487 120.400 -0.835 0.000 2.057 237 K HA -0.022 4.298 4.320 0.000 0.000 0.206 237 K C 2.649 178.981 176.600 -0.447 0.000 1.050 237 K CA 0.981 56.928 56.287 -0.567 0.000 0.935 237 K CB -0.166 31.968 32.500 -0.610 0.000 0.715 237 K HN 0.418 nan 8.250 nan 0.000 0.439 238 G N 0.423 108.837 108.800 -0.645 0.000 2.422 238 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 238 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 238 G C 1.519 176.334 174.900 -0.141 0.000 1.140 238 G CA 0.832 45.543 45.100 -0.649 0.000 0.775 238 G HN 0.264 nan 8.290 nan 0.000 0.545 239 S N 0.548 116.206 115.700 -0.070 0.000 2.368 239 S HA 0.078 4.548 4.470 0.000 0.000 0.224 239 S C 2.736 177.406 174.600 0.116 0.000 1.029 239 S CA 1.499 59.788 58.200 0.149 0.000 0.988 239 S CB -0.386 62.947 63.200 0.220 0.000 0.838 239 S HN 0.508 nan 8.310 nan 0.000 0.462 240 A N 1.317 124.149 122.820 0.021 0.000 1.902 240 A HA 0.055 4.375 4.320 0.000 0.000 0.217 240 A C 2.147 179.709 177.584 -0.037 0.000 1.181 240 A CA 1.316 53.357 52.037 0.007 0.000 0.623 240 A CB -0.730 18.265 19.000 -0.009 0.000 0.818 240 A HN 0.570 nan 8.150 nan 0.000 0.443 241 L N -0.873 120.328 121.223 -0.036 0.000 2.141 241 L HA -0.122 4.218 4.340 0.000 0.000 0.209 241 L C 2.866 179.711 176.870 -0.042 0.000 1.094 241 L CA 1.351 56.189 54.840 -0.002 0.000 0.763 241 L CB -0.375 41.734 42.059 0.084 0.000 0.908 241 L HN 0.480 nan 8.230 nan 0.000 0.437 242 S N -0.141 115.513 115.700 -0.077 0.000 2.383 242 S HA -0.222 4.248 4.470 0.000 0.000 0.227 242 S C 2.050 176.278 174.600 -0.620 0.000 1.026 242 S CA 1.271 59.338 58.200 -0.221 0.000 0.981 242 S CB -0.131 63.019 63.200 -0.083 0.000 0.818 242 S HN 0.374 nan 8.310 nan 0.000 0.472 243 M N 0.528 119.699 119.600 -0.715 0.000 2.117 243 M HA -0.083 4.398 4.480 0.000 0.000 0.262 243 M C 2.212 178.335 176.300 -0.294 0.000 1.065 243 M CA 1.806 56.685 55.300 -0.702 0.000 1.114 243 M CB -0.271 32.188 32.600 -0.236 0.000 1.361 243 M HN 0.516 nan 8.290 nan 0.000 0.408 244 M N -0.102 119.399 119.600 -0.165 0.000 2.117 244 M HA -0.187 4.294 4.480 0.000 0.000 0.262 244 M C 1.701 177.970 176.300 -0.051 0.000 1.065 244 M CA 1.695 56.955 55.300 -0.066 0.000 1.114 244 M CB -0.179 32.404 32.600 -0.029 0.000 1.361 244 M HN 0.223 nan 8.290 nan 0.000 0.408 245 V N 0.990 120.858 119.914 -0.077 0.000 2.343 245 V HA -0.249 3.871 4.120 0.000 0.000 0.247 245 V C 2.388 178.476 176.094 -0.010 0.000 1.051 245 V CA 1.879 64.157 62.300 -0.037 0.000 1.036 245 V CB -0.919 30.886 31.823 -0.031 0.000 0.654 245 V HN 0.491 nan 8.190 nan 0.000 0.451 246 E N 0.181 120.352 120.200 -0.047 0.000 2.058 246 E HA -0.198 4.152 4.350 0.000 0.000 0.194 246 E C 2.236 179.004 176.600 0.280 0.000 0.997 246 E CA 1.326 57.798 56.400 0.119 0.000 0.801 246 E CB -0.390 29.318 29.700 0.014 0.000 0.746 246 E HN 0.521 nan 8.360 nan 0.000 0.450 247 L N 0.320 121.649 121.223 0.178 0.000 2.131 247 L HA -0.157 4.183 4.340 0.000 0.000 0.210 247 L C 2.533 179.471 176.870 0.114 0.000 1.092 247 L CA 0.793 55.760 54.840 0.212 0.000 0.759 247 L CB -0.292 41.835 42.059 0.113 0.000 0.903 247 L HN 0.093 nan 8.230 nan 0.000 0.435 248 L N -1.090 120.169 121.223 0.059 0.000 2.168 248 L HA 0.027 4.367 4.340 0.000 0.000 0.203 248 L C 2.693 179.564 176.870 0.001 0.000 1.078 248 L CA 0.783 55.638 54.840 0.025 0.000 0.780 248 L CB -0.515 41.550 42.059 0.010 0.000 0.939 248 L HN 0.137 nan 8.230 nan 0.000 0.451 249 A N -0.492 122.328 122.820 -0.001 0.000 2.067 249 A HA 0.188 4.508 4.320 0.000 0.000 0.217 249 A C 2.098 179.643 177.584 -0.066 0.000 1.156 249 A CA 1.503 53.524 52.037 -0.027 0.000 0.683 249 A CB -0.188 18.800 19.000 -0.019 0.000 0.808 249 A HN 0.403 nan 8.150 nan 0.000 0.455 250 A N -1.589 121.182 122.820 -0.081 0.000 1.989 250 A HA 0.465 4.785 4.320 0.000 0.000 0.201 250 A C 2.242 179.605 177.584 -0.369 0.000 1.720 250 A CA 1.117 53.000 52.037 -0.256 0.000 0.956 250 A CB -1.090 17.715 19.000 -0.325 0.000 1.094 250 A HN 0.611 nan 8.150 nan 0.000 0.561 251 G N 0.348 108.980 108.800 -0.279 0.000 2.476 251 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 251 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 251 G C 1.575 176.418 174.900 -0.096 0.000 1.164 251 G CA 1.363 46.346 45.100 -0.194 0.000 0.768 251 G HN 0.466 nan 8.290 nan 0.000 0.560 252 L N 0.796 122.000 121.223 -0.031 0.000 2.131 252 L HA 0.040 4.381 4.340 0.000 0.000 0.206 252 L C 3.207 180.081 176.870 0.007 0.000 1.087 252 L CA 1.989 56.836 54.840 0.012 0.000 0.767 252 L CB -0.276 41.815 42.059 0.053 0.000 0.917 252 L HN 0.411 nan 8.230 nan 0.000 0.441 253 T N -3.902 110.631 114.554 -0.036 0.000 2.942 253 T HA 0.113 4.463 4.350 0.000 0.000 0.265 253 T C 1.492 176.145 174.700 -0.079 0.000 1.062 253 T CA 0.810 62.890 62.100 -0.033 0.000 1.139 253 T CB 0.064 68.897 68.868 -0.059 0.000 0.883 253 T HN 0.539 nan 8.240 nan 0.000 0.468 254 G N 0.423 109.130 108.800 -0.155 0.000 2.184 254 G HA2 0.022 3.983 3.960 0.000 0.000 0.206 254 G HA3 0.022 3.983 3.960 0.000 0.000 0.206 254 G C 0.417 175.154 174.900 -0.271 0.000 0.995 254 G CA -0.091 44.896 45.100 -0.188 0.000 0.651 254 G HN 0.973 nan 8.290 nan 0.000 0.511 255 G N -0.196 108.426 108.800 -0.296 0.000 2.599 255 G HA2 0.465 4.425 3.960 0.000 0.000 0.264 255 G HA3 0.465 4.425 3.960 0.000 0.000 0.264 255 G C 0.067 174.673 174.900 -0.491 0.000 1.200 255 G CA -0.327 44.540 45.100 -0.388 0.000 0.896 255 G HN 0.272 nan 8.290 nan 0.000 0.536 256 N N -0.476 117.895 118.700 -0.549 0.000 2.492 256 N HA 0.120 4.860 4.740 0.000 0.000 0.260 256 N C -0.128 175.170 175.510 -0.352 0.000 1.215 256 N CA 0.082 52.856 53.050 -0.461 0.000 0.923 256 N CB 0.596 38.869 38.487 -0.357 0.000 1.092 256 N HN 0.169 nan 8.380 nan 0.000 0.448 257 F N 0.377 120.098 119.950 -0.382 0.000 2.480 257 F HA 0.010 4.537 4.527 0.000 0.000 0.319 257 F C 2.154 177.678 175.800 -0.460 0.000 1.230 257 F CA -0.234 57.458 58.000 -0.513 0.000 1.285 257 F CB 0.102 38.481 39.000 -1.035 0.000 1.208 257 F HN 0.397 nan 8.300 nan 0.000 0.579 258 S N 0.480 116.134 115.700 -0.077 0.000 2.440 258 S HA -0.196 4.274 4.470 0.000 0.000 0.238 258 S C 1.280 175.775 174.600 -0.174 0.000 1.010 258 S CA 1.273 59.508 58.200 0.059 0.000 0.972 258 S CB -0.618 62.692 63.200 0.183 0.000 0.774 258 S HN 0.578 nan 8.310 nan 0.000 0.501 259 F N 0.648 120.582 119.950 -0.027 0.000 2.664 259 F HA 0.476 5.004 4.527 0.000 0.000 0.303 259 F C 0.833 176.538 175.800 -0.159 0.000 1.092 259 F CA -0.615 57.279 58.000 -0.177 0.000 1.305 259 F CB -0.390 38.558 39.000 -0.087 0.000 1.054 259 F HN 0.028 nan 8.300 nan 0.000 0.565 260 E N 1.566 121.584 120.200 -0.303 0.000 2.423 260 E HA 0.192 4.542 4.350 0.000 0.000 0.198 260 E C -0.871 175.774 176.600 0.074 0.000 1.038 260 E CA -0.293 56.058 56.400 -0.080 0.000 1.011 260 E CB 0.045 29.662 29.700 -0.138 0.000 1.118 260 E HN 0.505 nan 8.360 nan 0.000 0.451 261 F N -1.278 118.677 119.950 0.007 0.000 2.631 261 F HA 0.609 5.136 4.527 0.000 0.000 0.308 261 F C -1.372 174.477 175.800 0.082 0.000 1.097 261 F CA -1.642 56.457 58.000 0.165 0.000 0.952 261 F CB 1.531 40.734 39.000 0.339 0.000 1.307 261 F HN -0.297 nan 8.300 nan 0.000 0.450 262 D N 2.129 122.748 120.400 0.365 0.000 2.788 262 D HA 0.359 4.999 4.640 0.000 0.000 0.247 262 D C -0.867 175.554 176.300 0.202 0.000 1.236 262 D CA -0.570 53.474 54.000 0.072 0.000 0.898 262 D CB 1.085 41.936 40.800 0.086 0.000 1.401 262 D HN 0.684 nan 8.370 nan 0.000 0.549 263 W N 3.411 124.652 121.300 -0.098 0.000 3.102 263 W HA 0.265 4.925 4.660 0.001 0.000 0.401 263 W C 1.193 177.634 176.519 -0.131 0.000 1.070 263 W CA -0.124 56.937 57.345 -0.475 0.000 1.921 263 W CB -1.442 27.322 29.460 -1.161 0.000 1.118 263 W HN 0.309 nan 8.180 nan 0.000 0.647 264 S N 0.778 116.656 115.700 0.296 0.000 2.442 264 S HA -0.184 4.287 4.470 0.000 0.000 0.236 264 S C 1.520 176.223 174.600 0.171 0.000 1.007 264 S CA 0.953 59.289 58.200 0.227 0.000 0.965 264 S CB -0.230 63.054 63.200 0.139 0.000 0.773 264 S HN 0.137 nan 8.310 nan 0.000 0.504 265 K N 0.719 121.251 120.400 0.219 0.000 2.444 265 K HA 0.158 4.478 4.320 0.000 0.000 0.193 265 K C -0.460 176.095 176.600 -0.074 0.000 1.024 265 K CA 0.332 56.673 56.287 0.091 0.000 1.077 265 K CB -0.144 32.413 32.500 0.096 0.000 0.833 265 K HN 0.603 nan 8.250 nan 0.000 0.517 266 H N 0.494 119.604 119.070 0.067 0.000 2.530 266 H HA 0.269 4.826 4.556 0.000 0.000 0.246 266 H C -2.594 172.688 175.328 -0.077 0.000 1.346 266 H CA -2.265 53.800 56.048 0.027 0.000 1.424 266 H CB 0.560 30.378 29.762 0.093 0.000 1.445 266 H HN -0.142 nan 8.280 nan 0.000 0.511 267 P HA 0.020 nan 4.420 nan 0.000 0.258 267 P C 1.123 178.377 177.300 -0.078 0.000 1.172 267 P CA 1.418 64.495 63.100 -0.039 0.000 0.762 267 P CB 0.676 32.363 31.700 -0.022 0.000 0.764 268 G N 2.421 111.124 108.800 -0.163 0.000 2.232 268 G HA2 -0.171 3.790 3.960 0.000 0.000 0.226 268 G HA3 -0.171 3.790 3.960 0.000 0.000 0.226 268 G C 0.425 175.125 174.900 -0.333 0.000 0.996 268 G CA -0.107 44.880 45.100 -0.189 0.000 0.626 268 G HN 0.828 nan 8.290 nan 0.000 0.509 269 A N 0.076 122.607 122.820 -0.481 0.000 2.520 269 A HA 0.618 4.938 4.320 0.000 0.000 0.245 269 A C 0.955 177.763 177.584 -1.293 0.000 1.072 269 A CA 1.556 53.110 52.037 -0.805 0.000 0.761 269 A CB 0.250 18.571 19.000 -1.132 0.000 1.004 269 A HN 0.576 nan 8.150 nan 0.000 0.499 270 Q N 0.168 119.382 119.800 -0.977 0.000 2.046 270 Q HA 0.055 4.396 4.340 0.000 0.000 0.226 270 Q C -0.071 175.691 176.000 -0.397 0.000 0.755 270 Q CA 0.499 55.753 55.803 -0.915 0.000 0.924 270 Q CB 0.761 29.240 28.738 -0.430 0.000 1.188 270 Q HN 0.929 nan 8.270 nan 0.000 0.450 271 T N 0.034 114.487 114.554 -0.169 0.000 2.780 271 T HA 0.439 4.789 4.350 0.000 0.000 0.294 271 T C -2.744 172.358 174.700 0.669 0.000 0.949 271 T CA -1.984 60.237 62.100 0.201 0.000 1.074 271 T CB 1.299 70.293 68.868 0.210 0.000 0.910 271 T HN -0.231 nan 8.240 nan 0.000 0.501 272 P HA 0.128 nan 4.420 nan 0.000 0.271 272 P C -1.154 175.955 177.300 -0.317 0.000 1.216 272 P CA -0.364 62.813 63.100 0.128 0.000 0.771 272 P CB 0.310 32.179 31.700 0.282 0.000 0.864 273 W N 5.859 126.427 121.300 -1.220 0.000 2.309 273 W HA 0.358 5.019 4.660 0.000 0.000 0.332 273 W C -0.139 175.932 176.519 -0.746 0.000 0.962 273 W CA -0.187 56.462 57.345 -1.160 0.000 1.497 273 W CB -0.147 28.637 29.460 -1.126 0.000 1.308 273 W HN 0.475 nan 8.180 nan 0.000 0.384 274 T N 1.309 115.595 114.554 -0.446 0.000 1.832 274 T HA 0.879 5.229 4.350 0.000 0.000 0.171 274 T C 0.386 174.929 174.700 -0.261 0.000 0.718 274 T CA 0.261 62.157 62.100 -0.341 0.000 0.980 274 T CB 1.081 69.870 68.868 -0.131 0.000 3.173 274 T HN 0.489 nan 8.240 nan 0.000 0.399 275 G N -0.327 108.392 108.800 -0.134 0.000 2.554 275 G HA2 0.571 4.531 3.960 0.000 0.000 0.306 275 G HA3 0.571 4.531 3.960 0.000 0.000 0.306 275 G C -2.216 172.667 174.900 -0.029 0.000 1.320 275 G CA -0.551 44.498 45.100 -0.085 0.000 0.800 275 G HN 0.800 nan 8.290 nan 0.000 0.481 276 Q N -0.894 118.897 119.800 -0.016 0.000 2.320 276 Q HA 0.613 4.954 4.340 0.000 0.000 0.272 276 Q C -2.255 173.731 176.000 -0.023 0.000 1.023 276 Q CA -0.742 55.057 55.803 -0.006 0.000 0.855 276 Q CB 2.596 31.366 28.738 0.053 0.000 1.367 276 Q HN 0.663 nan 8.270 nan 0.000 0.406 277 L N 4.092 125.292 121.223 -0.038 0.000 2.329 277 L HA 0.713 5.053 4.340 0.000 0.000 0.279 277 L C -1.912 174.911 176.870 -0.078 0.000 1.014 277 L CA -0.508 54.293 54.840 -0.064 0.000 0.814 277 L CB 1.844 43.867 42.059 -0.060 0.000 1.257 277 L HN 0.801 nan 8.230 nan 0.000 0.424 278 L N 5.699 126.848 121.223 -0.124 0.000 2.436 278 L HA 0.602 4.942 4.340 0.000 0.000 0.268 278 L C -1.426 175.306 176.870 -0.230 0.000 0.974 278 L CA -0.427 54.317 54.840 -0.160 0.000 0.826 278 L CB 1.869 43.836 42.059 -0.153 0.000 1.291 278 L HN 0.607 nan 8.230 nan 0.000 0.406 279 I N 5.083 125.517 120.570 -0.227 0.000 2.389 279 I HA 0.438 4.608 4.170 0.000 0.000 0.288 279 I C -0.743 175.197 176.117 -0.295 0.000 0.999 279 I CA -0.763 60.398 61.300 -0.233 0.000 1.129 279 I CB 2.006 39.918 38.000 -0.147 0.000 1.288 279 I HN 0.190 nan 8.210 nan 0.000 0.444 280 V N 7.494 127.205 119.914 -0.338 0.000 2.495 280 V HA 0.546 4.667 4.120 0.000 0.000 0.298 280 V C -0.130 175.823 176.094 -0.235 0.000 1.031 280 V CA -0.468 61.600 62.300 -0.387 0.000 0.871 280 V CB 2.103 33.587 31.823 -0.566 0.000 0.988 280 V HN 0.483 nan 8.190 nan 0.000 0.432 281 I N 2.919 123.368 120.570 -0.202 0.000 2.608 281 I HA 0.411 4.582 4.170 0.000 0.000 0.295 281 I C -0.970 175.062 176.117 -0.142 0.000 1.049 281 I CA -0.616 60.594 61.300 -0.150 0.000 1.063 281 I CB 2.364 40.280 38.000 -0.140 0.000 1.248 281 I HN 0.531 nan 8.210 nan 0.000 0.424 282 D N 7.952 128.292 120.400 -0.099 0.000 2.411 282 D HA 0.219 4.859 4.640 0.000 0.000 0.225 282 D C -1.438 174.807 176.300 -0.092 0.000 1.156 282 D CA -2.382 51.572 54.000 -0.077 0.000 0.874 282 D CB 1.257 42.037 40.800 -0.033 0.000 1.034 282 D HN 0.219 nan 8.370 nan 0.000 0.502 283 P HA -0.087 nan 4.420 nan 0.000 0.222 283 P C 0.005 177.300 177.300 -0.009 0.000 1.147 283 P CA 0.775 63.766 63.100 -0.182 0.000 0.790 283 P CB 0.513 31.867 31.700 -0.576 0.000 0.780 284 D N -0.628 119.791 120.400 0.032 0.000 2.363 284 D HA 0.045 4.685 4.640 0.000 0.000 0.214 284 D C 0.523 176.844 176.300 0.035 0.000 1.093 284 D CA -0.020 54.022 54.000 0.070 0.000 0.837 284 D CB -0.141 40.740 40.800 0.134 0.000 0.948 284 D HN 0.082 nan 8.370 nan 0.000 0.507 285 K N 0.830 121.238 120.400 0.014 0.000 2.430 285 K HA 0.178 4.498 4.320 0.000 0.000 0.280 285 K C 1.159 177.764 176.600 0.009 0.000 1.063 285 K CA 0.616 56.908 56.287 0.009 0.000 1.071 285 K CB -0.320 32.178 32.500 -0.003 0.000 0.899 285 K HN 0.164 nan 8.250 nan 0.000 0.473 286 G N 2.476 111.281 108.800 0.009 0.000 2.203 286 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 286 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 286 G C 0.220 175.119 174.900 -0.001 0.000 1.012 286 G CA 0.386 45.488 45.100 0.004 0.000 0.749 286 G HN 0.901 nan 8.290 nan 0.000 0.512 287 A N -0.682 122.137 122.820 -0.003 0.000 2.286 287 A HA 0.772 5.093 4.320 0.000 0.000 0.286 287 A C 1.324 178.878 177.584 -0.050 0.000 1.097 287 A CA 0.628 52.657 52.037 -0.014 0.000 0.821 287 A CB 1.169 20.172 19.000 0.004 0.000 1.076 287 A HN 1.484 nan 8.150 nan 0.000 0.490 288 G N -0.319 108.449 108.800 -0.054 0.000 3.605 288 G HA2 0.461 4.421 3.960 0.000 0.000 0.277 288 G HA3 0.461 4.421 3.960 0.000 0.000 0.277 288 G C 0.111 174.939 174.900 -0.120 0.000 1.093 288 G CA 0.333 45.387 45.100 -0.077 0.000 0.821 288 G HN 0.929 nan 8.290 nan 0.000 0.532 289 Q N -1.261 118.443 119.800 -0.160 0.000 2.707 289 Q HA 0.480 4.820 4.340 0.000 0.000 0.307 289 Q C -1.642 174.199 176.000 -0.265 0.000 0.934 289 Q CA -1.095 54.600 55.803 -0.180 0.000 0.753 289 Q CB 1.385 30.096 28.738 -0.045 0.000 1.478 289 Q HN 0.078 nan 8.270 nan 0.000 0.458 290 H N 0.681 119.784 119.070 0.055 0.000 2.638 290 H HA 0.234 4.790 4.556 0.000 0.000 0.317 290 H C -0.496 174.888 175.328 0.093 0.000 1.006 290 H CA -0.808 55.287 56.048 0.079 0.000 1.222 290 H CB 1.164 30.956 29.762 0.050 0.000 1.419 290 H HN 0.746 nan 8.280 nan 0.000 0.489 291 F N 3.767 123.800 119.950 0.139 0.000 2.091 291 F HA -0.274 4.253 4.527 0.000 0.000 0.299 291 F C 2.138 177.988 175.800 0.083 0.000 1.103 291 F CA 2.024 60.079 58.000 0.092 0.000 1.228 291 F CB -0.011 39.035 39.000 0.078 0.000 0.984 291 F HN 0.621 nan 8.300 nan 0.000 0.477 292 A N -0.151 122.759 122.820 0.151 0.000 2.024 292 A HA -0.220 4.100 4.320 0.000 0.000 0.220 292 A C 2.110 179.643 177.584 -0.086 0.000 1.164 292 A CA 1.743 53.791 52.037 0.018 0.000 0.643 292 A CB -0.612 18.441 19.000 0.089 0.000 0.806 292 A HN 0.581 nan 8.150 nan 0.000 0.451 293 Q N -0.732 119.045 119.800 -0.039 0.000 2.137 293 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 293 Q C 2.191 178.131 176.000 -0.100 0.000 0.960 293 Q CA 0.756 56.537 55.803 -0.037 0.000 0.847 293 Q CB -0.316 28.443 28.738 0.035 0.000 0.915 293 Q HN 0.550 nan 8.270 nan 0.000 0.448 294 R N 0.847 121.247 120.500 -0.166 0.000 2.073 294 R HA -0.060 4.280 4.340 0.000 0.000 0.234 294 R C 2.414 178.553 176.300 -0.269 0.000 1.134 294 R CA 1.621 57.600 56.100 -0.200 0.000 0.952 294 R CB -1.021 29.148 30.300 -0.218 0.000 0.850 294 R HN 0.366 nan 8.270 nan 0.000 0.433 295 S N 0.826 116.246 115.700 -0.467 0.000 2.382 295 S HA -0.147 4.323 4.470 0.000 0.000 0.228 295 S C 1.955 176.456 174.600 -0.165 0.000 1.027 295 S CA 1.248 59.234 58.200 -0.357 0.000 0.991 295 S CB -0.110 62.811 63.200 -0.465 0.000 0.823 295 S HN 0.209 nan 8.310 nan 0.000 0.469 296 E N 1.886 122.004 120.200 -0.136 0.000 2.110 296 E HA -0.133 4.217 4.350 0.000 0.000 0.193 296 E C 1.976 178.540 176.600 -0.059 0.000 0.988 296 E CA 1.492 57.850 56.400 -0.070 0.000 0.804 296 E CB -0.454 29.216 29.700 -0.049 0.000 0.745 296 E HN 0.644 nan 8.360 nan 0.000 0.458 297 E N -0.267 119.892 120.200 -0.069 0.000 2.106 297 E HA -0.144 4.206 4.350 0.000 0.000 0.192 297 E C 1.901 178.467 176.600 -0.056 0.000 0.984 297 E CA 0.974 57.344 56.400 -0.050 0.000 0.806 297 E CB -0.480 29.191 29.700 -0.048 0.000 0.750 297 E HN 0.335 nan 8.360 nan 0.000 0.458 298 L N -0.311 120.867 121.223 -0.074 0.000 2.046 298 L HA -0.098 4.242 4.340 0.000 0.000 0.208 298 L C 2.217 179.033 176.870 -0.091 0.000 1.077 298 L CA 1.404 56.203 54.840 -0.068 0.000 0.747 298 L CB -0.564 41.458 42.059 -0.061 0.000 0.896 298 L HN 0.113 nan 8.230 nan 0.000 0.432 299 V N 0.018 119.869 119.914 -0.105 0.000 2.343 299 V HA -0.300 3.820 4.120 0.000 0.000 0.247 299 V C 2.784 178.729 176.094 -0.249 0.000 1.051 299 V CA 2.136 64.321 62.300 -0.191 0.000 1.036 299 V CB -0.755 30.998 31.823 -0.116 0.000 0.654 299 V HN 0.537 nan 8.190 nan 0.000 0.451 300 R N -0.383 120.071 120.500 -0.076 0.000 2.081 300 R HA -0.190 4.151 4.340 0.000 0.000 0.235 300 R C 2.388 178.686 176.300 -0.003 0.000 1.131 300 R CA 1.563 57.673 56.100 0.017 0.000 0.960 300 R CB -0.162 30.154 30.300 0.027 0.000 0.856 300 R HN 0.478 nan 8.270 nan 0.000 0.436 301 Q N 0.404 120.182 119.800 -0.037 0.000 2.167 301 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 301 Q C 2.260 178.237 176.000 -0.038 0.000 0.970 301 Q CA 1.065 56.853 55.803 -0.025 0.000 0.855 301 Q CB -0.089 28.633 28.738 -0.028 0.000 0.911 301 Q HN 0.427 nan 8.270 nan 0.000 0.438 302 L N 0.070 121.231 121.223 -0.103 0.000 2.046 302 L HA -0.203 4.137 4.340 0.000 0.000 0.208 302 L C 2.417 179.245 176.870 -0.069 0.000 1.077 302 L CA 1.071 55.841 54.840 -0.117 0.000 0.747 302 L CB -0.487 41.455 42.059 -0.194 0.000 0.896 302 L HN 0.281 nan 8.230 nan 0.000 0.432 303 H N -0.541 118.532 119.070 0.005 0.000 2.387 303 H HA -0.072 4.484 4.556 0.000 0.000 0.299 303 H C 2.230 177.559 175.328 0.002 0.000 1.090 303 H CA 1.266 57.316 56.048 0.004 0.000 1.332 303 H CB -0.623 29.140 29.762 0.002 0.000 1.386 303 H HN 0.341 nan 8.280 nan 0.000 0.516 304 G N 0.703 109.571 108.800 0.113 0.000 2.442 304 G HA2 -0.189 3.772 3.960 0.000 0.000 0.219 304 G HA3 -0.189 3.772 3.960 0.000 0.000 0.219 304 G C 1.641 176.565 174.900 0.041 0.000 1.141 304 G CA 1.578 46.716 45.100 0.062 0.000 0.763 304 G HN 0.453 nan 8.290 nan 0.000 0.554 305 V N -2.541 117.391 119.914 0.031 0.000 3.649 305 V HA 0.585 4.705 4.120 0.000 0.000 0.275 305 V C 1.622 177.732 176.094 0.026 0.000 1.281 305 V CA 0.615 62.928 62.300 0.020 0.000 1.143 305 V CB -0.447 31.381 31.823 0.008 0.000 0.892 305 V HN 1.066 nan 8.190 nan 0.000 0.441 306 G N 0.013 108.840 108.800 0.044 0.000 2.184 306 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 306 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 306 G C 0.184 175.117 174.900 0.056 0.000 0.995 306 G CA 0.204 45.331 45.100 0.046 0.000 0.651 306 G HN 0.692 nan 8.290 nan 0.000 0.511 307 Q N 0.833 120.670 119.800 0.060 0.000 2.402 307 Q HA 0.423 4.763 4.340 0.000 0.000 0.238 307 Q C 1.289 177.373 176.000 0.141 0.000 1.126 307 Q CA -0.051 55.788 55.803 0.061 0.000 0.904 307 Q CB 0.185 28.933 28.738 0.018 0.000 1.357 307 Q HN 0.651 nan 8.270 nan 0.000 0.491 308 E N 2.605 122.878 120.200 0.123 0.000 2.158 308 E HA -0.095 4.255 4.350 0.000 0.000 0.191 308 E C 0.413 177.098 176.600 0.142 0.000 0.982 308 E CA 0.560 57.044 56.400 0.140 0.000 0.823 308 E CB 0.281 30.016 29.700 0.058 0.000 0.766 308 E HN 0.340 nan 8.360 nan 0.000 0.468 309 R N 1.399 121.954 120.500 0.092 0.000 2.239 309 R HA 0.239 4.579 4.340 0.000 0.000 0.332 309 R C -1.211 175.126 176.300 0.062 0.000 0.988 309 R CA -0.439 55.705 56.100 0.073 0.000 0.859 309 R CB 0.321 30.645 30.300 0.039 0.000 1.148 309 R HN -0.091 nan 8.270 nan 0.000 0.482 310 L N 5.807 127.078 121.223 0.080 0.000 2.375 310 L HA 0.503 4.843 4.340 0.000 0.000 0.268 310 L C -2.012 174.897 176.870 0.064 0.000 1.058 310 L CA -2.306 52.570 54.840 0.060 0.000 0.803 310 L CB 1.051 43.145 42.059 0.059 0.000 1.212 310 L HN 0.577 nan 8.230 nan 0.000 0.451 311 P HA 0.186 nan 4.420 nan 0.000 0.261 311 P C 0.610 177.946 177.300 0.060 0.000 1.183 311 P CA 1.085 64.232 63.100 0.079 0.000 0.761 311 P CB 0.555 32.358 31.700 0.170 0.000 0.785 312 G N 3.322 112.086 108.800 -0.060 0.000 2.308 312 G HA2 -0.258 3.703 3.960 0.000 0.000 0.221 312 G HA3 -0.258 3.703 3.960 0.000 0.000 0.221 312 G C 1.119 175.857 174.900 -0.271 0.000 1.032 312 G CA 0.272 45.216 45.100 -0.259 0.000 0.623 312 G HN 0.427 nan 8.290 nan 0.000 0.506 313 D N 0.555 120.962 120.400 0.013 0.000 2.133 313 D HA -0.081 4.559 4.640 0.000 0.000 0.195 313 D C 2.291 178.590 176.300 -0.000 0.000 0.997 313 D CA 1.615 55.679 54.000 0.108 0.000 0.840 313 D CB -0.140 40.724 40.800 0.106 0.000 0.947 313 D HN 0.449 nan 8.370 nan 0.000 0.452 314 R N 1.138 121.598 120.500 -0.067 0.000 2.083 314 R HA -0.036 4.304 4.340 0.000 0.000 0.237 314 R C 2.177 178.385 176.300 -0.152 0.000 1.137 314 R CA 1.356 57.406 56.100 -0.083 0.000 0.951 314 R CB -0.234 30.017 30.300 -0.080 0.000 0.851 314 R HN 0.091 nan 8.270 nan 0.000 0.434 315 R N -1.320 118.997 120.500 -0.305 0.000 2.081 315 R HA -0.136 4.204 4.340 0.000 0.000 0.235 315 R C 2.156 178.244 176.300 -0.353 0.000 1.131 315 R CA 1.719 57.557 56.100 -0.436 0.000 0.960 315 R CB -0.440 29.392 30.300 -0.780 0.000 0.856 315 R HN 0.292 nan 8.270 nan 0.000 0.436 316 Y N 0.497 120.684 120.300 -0.187 0.000 2.274 316 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 316 Y C 2.078 177.915 175.900 -0.104 0.000 1.145 316 Y CA 0.701 58.714 58.100 -0.145 0.000 1.203 316 Y CB -0.500 37.896 38.460 -0.108 0.000 0.984 316 Y HN 0.063 nan 8.280 nan 0.000 0.533 317 L N 0.144 121.397 121.223 0.049 0.000 2.056 317 L HA -0.111 4.229 4.340 0.000 0.000 0.207 317 L C 2.091 178.960 176.870 -0.002 0.000 1.078 317 L CA 1.835 56.689 54.840 0.023 0.000 0.749 317 L CB -0.606 41.462 42.059 0.015 0.000 0.901 317 L HN 0.007 nan 8.230 nan 0.000 0.433 318 E N -0.105 120.073 120.200 -0.036 0.000 2.106 318 E HA -0.241 4.109 4.350 0.000 0.000 0.192 318 E C 2.322 178.898 176.600 -0.040 0.000 0.984 318 E CA 1.048 57.426 56.400 -0.036 0.000 0.806 318 E CB -0.321 29.334 29.700 -0.076 0.000 0.750 318 E HN 0.512 nan 8.360 nan 0.000 0.458 319 R N 0.643 121.103 120.500 -0.065 0.000 2.073 319 R HA -0.115 4.225 4.340 0.000 0.000 0.234 319 R C 2.202 178.468 176.300 -0.057 0.000 1.134 319 R CA 1.490 57.546 56.100 -0.074 0.000 0.952 319 R CB -0.181 30.081 30.300 -0.063 0.000 0.850 319 R HN 0.124 nan 8.270 nan 0.000 0.433 320 A N 1.110 123.911 122.820 -0.031 0.000 1.902 320 A HA -0.164 4.157 4.320 0.000 0.000 0.217 320 A C 2.195 179.738 177.584 -0.069 0.000 1.181 320 A CA 1.486 53.496 52.037 -0.045 0.000 0.623 320 A CB -0.445 18.540 19.000 -0.026 0.000 0.818 320 A HN 0.380 nan 8.150 nan 0.000 0.443 321 R N -0.391 120.093 120.500 -0.027 0.000 2.096 321 R HA -0.061 4.279 4.340 0.000 0.000 0.235 321 R C 2.488 178.787 176.300 -0.002 0.000 1.127 321 R CA 1.512 57.620 56.100 0.013 0.000 0.968 321 R CB -0.363 30.005 30.300 0.113 0.000 0.861 321 R HN 0.490 nan 8.270 nan 0.000 0.440 322 S N 0.333 116.034 115.700 0.002 0.000 2.383 322 S HA -0.057 4.414 4.470 0.000 0.000 0.227 322 S C 1.818 176.412 174.600 -0.010 0.000 1.026 322 S CA 1.028 59.239 58.200 0.018 0.000 0.981 322 S CB 0.027 63.232 63.200 0.008 0.000 0.818 322 S HN 0.186 nan 8.310 nan 0.000 0.472 323 M N 0.835 120.401 119.600 -0.058 0.000 2.349 323 M HA 0.182 4.663 4.480 0.000 0.000 0.266 323 M C 2.238 178.484 176.300 -0.091 0.000 1.076 323 M CA 0.725 55.992 55.300 -0.055 0.000 1.126 323 M CB -1.546 31.013 32.600 -0.067 0.000 1.392 323 M HN 0.348 nan 8.290 nan 0.000 0.440 324 A N -0.664 122.036 122.820 -0.200 0.000 1.878 324 A HA -0.066 4.255 4.320 0.000 0.000 0.213 324 A C 1.721 179.079 177.584 -0.376 0.000 1.192 324 A CA 0.963 52.783 52.037 -0.361 0.000 0.619 324 A CB -0.486 18.145 19.000 -0.614 0.000 0.837 324 A HN 0.510 nan 8.150 nan 0.000 0.446 325 H N -0.990 118.092 119.070 0.020 0.000 2.705 325 H HA 0.380 4.936 4.556 0.000 0.000 0.269 325 H C 1.072 176.419 175.328 0.031 0.000 0.998 325 H CA 0.459 56.521 56.048 0.023 0.000 1.193 325 H CB 0.076 29.850 29.762 0.020 0.000 1.485 325 H HN 0.673 nan 8.280 nan 0.000 0.521 326 G N 1.341 110.202 108.800 0.101 0.000 2.707 326 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 326 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 326 G C -0.596 174.368 174.900 0.107 0.000 1.315 326 G CA -0.638 44.520 45.100 0.096 0.000 0.832 326 G HN 0.182 nan 8.290 nan 0.000 0.573 327 I N 0.604 121.239 120.570 0.108 0.000 2.352 327 I HA 0.275 4.445 4.170 0.000 0.000 0.290 327 I C 1.040 177.220 176.117 0.104 0.000 1.036 327 I CA -0.758 60.611 61.300 0.115 0.000 1.336 327 I CB 1.221 39.303 38.000 0.137 0.000 1.407 327 I HN 0.365 nan 8.210 nan 0.000 0.497 328 V N 8.085 128.063 119.914 0.106 0.000 2.572 328 V HA 0.252 4.372 4.120 0.000 0.000 0.291 328 V C 0.123 176.270 176.094 0.088 0.000 1.039 328 V CA 0.041 62.393 62.300 0.087 0.000 1.055 328 V CB 1.114 32.985 31.823 0.080 0.000 0.969 328 V HN 0.552 nan 8.190 nan 0.000 0.482 329 I N 3.477 124.085 120.570 0.064 0.000 2.752 329 I HA 0.726 4.897 4.170 0.000 0.000 0.295 329 I C 0.225 176.364 176.117 0.037 0.000 1.219 329 I CA -0.795 60.541 61.300 0.059 0.000 1.030 329 I CB 1.827 39.867 38.000 0.065 0.000 1.259 329 I HN 0.700 nan 8.210 nan 0.000 0.423 330 A N 5.600 128.438 122.820 0.030 0.000 2.511 330 A HA 0.100 4.420 4.320 0.000 0.000 0.242 330 A C 1.013 178.610 177.584 0.021 0.000 1.069 330 A CA 0.272 52.321 52.037 0.019 0.000 0.763 330 A CB 0.728 19.737 19.000 0.015 0.000 1.001 330 A HN 0.958 nan 8.150 nan 0.000 0.498 331 Q N 2.301 122.110 119.800 0.015 0.000 2.112 331 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 331 Q C 2.050 178.058 176.000 0.014 0.000 0.987 331 Q CA 2.199 58.009 55.803 0.013 0.000 0.858 331 Q CB -0.258 28.485 28.738 0.009 0.000 0.905 331 Q HN 0.948 nan 8.270 nan 0.000 0.420 332 A N 0.823 123.652 122.820 0.014 0.000 1.933 332 A HA -0.213 4.107 4.320 0.000 0.000 0.218 332 A C 1.638 179.233 177.584 0.018 0.000 1.175 332 A CA 1.812 53.858 52.037 0.015 0.000 0.628 332 A CB -0.491 18.518 19.000 0.015 0.000 0.814 332 A HN 0.473 nan 8.150 nan 0.000 0.444 333 D N -0.590 119.825 120.400 0.024 0.000 2.149 333 D HA -0.085 4.556 4.640 0.000 0.000 0.201 333 D C 1.834 178.149 176.300 0.025 0.000 0.972 333 D CA 0.999 55.017 54.000 0.029 0.000 0.835 333 D CB -0.353 40.474 40.800 0.044 0.000 0.966 333 D HN 0.346 nan 8.370 nan 0.000 0.476 334 L N 1.518 122.756 121.223 0.025 0.000 2.046 334 L HA -0.122 4.219 4.340 0.000 0.000 0.208 334 L C 1.892 178.773 176.870 0.019 0.000 1.077 334 L CA 1.723 56.577 54.840 0.022 0.000 0.747 334 L CB -0.466 41.605 42.059 0.019 0.000 0.896 334 L HN -0.049 nan 8.230 nan 0.000 0.432 335 E N -0.865 119.345 120.200 0.017 0.000 2.077 335 E HA -0.284 4.066 4.350 0.000 0.000 0.193 335 E C 2.252 178.865 176.600 0.023 0.000 0.989 335 E CA 1.120 57.531 56.400 0.018 0.000 0.800 335 E CB -0.165 29.544 29.700 0.015 0.000 0.746 335 E HN 0.270 nan 8.360 nan 0.000 0.452 336 R N 1.350 121.860 120.500 0.016 0.000 2.081 336 R HA -0.094 4.246 4.340 0.000 0.000 0.235 336 R C 2.069 178.373 176.300 0.006 0.000 1.131 336 R CA 1.208 57.314 56.100 0.010 0.000 0.960 336 R CB -0.553 29.748 30.300 0.002 0.000 0.856 336 R HN 0.163 nan 8.270 nan 0.000 0.436 337 L N 0.071 121.298 121.223 0.006 0.000 2.093 337 L HA -0.148 4.192 4.340 0.000 0.000 0.208 337 L C 2.539 179.431 176.870 0.037 0.000 1.085 337 L CA 1.542 56.380 54.840 -0.002 0.000 0.755 337 L CB -0.457 41.602 42.059 -0.001 0.000 0.904 337 L HN 0.316 nan 8.230 nan 0.000 0.435 338 Q N -0.126 119.715 119.800 0.069 0.000 2.084 338 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 338 Q C 2.083 178.164 176.000 0.134 0.000 0.978 338 Q CA 1.477 57.374 55.803 0.156 0.000 0.844 338 Q CB -0.073 28.725 28.738 0.100 0.000 0.898 338 Q HN 0.539 nan 8.270 nan 0.000 0.426 339 E N 0.631 120.874 120.200 0.072 0.000 2.077 339 E HA -0.154 4.196 4.350 0.000 0.000 0.193 339 E C 2.016 178.639 176.600 0.038 0.000 0.989 339 E CA 0.775 57.205 56.400 0.050 0.000 0.800 339 E CB -0.057 29.664 29.700 0.034 0.000 0.746 339 E HN 0.310 nan 8.360 nan 0.000 0.452 340 L N 0.416 121.662 121.223 0.038 0.000 2.131 340 L HA -0.143 4.197 4.340 0.000 0.000 0.210 340 L C 2.414 179.334 176.870 0.083 0.000 1.092 340 L CA 0.819 55.704 54.840 0.075 0.000 0.759 340 L CB -0.312 41.739 42.059 -0.012 0.000 0.903 340 L HN 0.142 nan 8.230 nan 0.000 0.435 341 A N -0.788 122.036 122.820 0.006 0.000 2.119 341 A HA 0.219 4.540 4.320 0.000 0.000 0.216 341 A C 1.838 179.309 177.584 -0.188 0.000 1.152 341 A CA 1.054 53.045 52.037 -0.076 0.000 0.708 341 A CB -0.243 18.716 19.000 -0.068 0.000 0.805 341 A HN 0.522 nan 8.150 nan 0.000 0.460 342 G N -2.300 106.419 108.800 -0.135 0.000 2.184 342 G HA2 -0.171 3.789 3.960 0.000 0.000 0.206 342 G HA3 -0.171 3.789 3.960 0.000 0.000 0.206 342 G C 0.260 175.077 174.900 -0.138 0.000 0.995 342 G CA 0.158 45.171 45.100 -0.145 0.000 0.651 342 G HN 0.596 nan 8.290 nan 0.000 0.511 343 H N 0.000 119.067 119.070 -0.005 0.000 2.539 343 H HA 0.000 4.556 4.556 0.000 0.000 0.296 343 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 343 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496