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 2uvd_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 0.713 121.917 121.223 -0.032 0.000 4.414 2 L HA -0.308 4.032 4.340 0.000 0.000 0.516 2 L C 0.361 177.198 176.870 -0.055 0.000 0.964 2 L CA 1.352 56.164 54.840 -0.047 0.000 0.946 2 L CB -1.990 40.044 42.059 -0.042 0.000 1.848 2 L HN 0.326 nan 8.230 nan 0.000 1.064 3 K N 0.760 121.131 120.400 -0.048 0.000 2.451 3 K HA 0.264 4.584 4.320 0.000 0.000 0.280 3 K C 1.503 178.069 176.600 -0.057 0.000 1.020 3 K CA 0.891 57.149 56.287 -0.048 0.000 1.008 3 K CB 0.069 32.548 32.500 -0.035 0.000 0.917 3 K HN 0.411 nan 8.250 nan 0.000 0.478 4 G N 2.709 111.470 108.800 -0.064 0.000 2.189 4 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 4 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 4 G C 0.136 174.987 174.900 -0.082 0.000 0.975 4 G CA 0.334 45.395 45.100 -0.065 0.000 0.644 4 G HN 0.466 nan 8.290 nan 0.000 0.537 5 K N 0.212 120.554 120.400 -0.095 0.000 2.154 5 K HA 0.592 4.912 4.320 0.000 0.000 0.264 5 K C 0.360 176.884 176.600 -0.127 0.000 1.008 5 K CA -0.152 56.074 56.287 -0.103 0.000 0.937 5 K CB 2.111 34.554 32.500 -0.094 0.000 1.002 5 K HN 0.810 nan 8.250 nan 0.000 0.469 6 V N -0.712 119.138 119.914 -0.106 0.000 2.487 6 V HA 0.752 4.872 4.120 0.000 0.000 0.298 6 V C -0.897 175.158 176.094 -0.066 0.000 1.028 6 V CA -0.655 61.565 62.300 -0.132 0.000 0.860 6 V CB 1.437 33.189 31.823 -0.119 0.000 0.991 6 V HN 0.770 nan 8.190 nan 0.000 0.427 7 A N 6.296 129.074 122.820 -0.070 0.000 2.318 7 A HA 0.837 5.158 4.320 0.000 0.000 0.324 7 A C -0.972 176.619 177.584 0.013 0.000 1.170 7 A CA -0.665 51.359 52.037 -0.022 0.000 0.810 7 A CB 1.420 20.405 19.000 -0.026 0.000 1.198 7 A HN 1.483 nan 8.150 nan 0.000 0.484 8 L N 3.867 125.106 121.223 0.026 0.000 2.280 8 L HA 0.633 4.974 4.340 0.000 0.000 0.287 8 L C -1.003 175.888 176.870 0.035 0.000 1.023 8 L CA -0.167 54.697 54.840 0.040 0.000 0.819 8 L CB 1.389 43.468 42.059 0.034 0.000 1.212 8 L HN 0.367 nan 8.230 nan 0.000 0.420 9 V N 3.966 123.905 119.914 0.043 0.000 2.334 9 V HA 0.447 4.568 4.120 0.000 0.000 0.281 9 V C 0.429 176.551 176.094 0.048 0.000 1.016 9 V CA -0.422 61.904 62.300 0.043 0.000 0.832 9 V CB 1.387 33.237 31.823 0.044 0.000 0.999 9 V HN 0.863 nan 8.190 nan 0.000 0.439 10 T N 1.017 115.595 114.554 0.040 0.000 2.897 10 T HA 0.529 4.879 4.350 0.000 0.000 0.294 10 T C 0.987 175.717 174.700 0.049 0.000 1.004 10 T CA 0.387 62.510 62.100 0.038 0.000 1.106 10 T CB 1.296 70.178 68.868 0.024 0.000 0.949 10 T HN 1.940 nan 8.240 nan 0.000 0.520 11 G N 1.481 110.316 108.800 0.058 0.000 2.314 11 G HA2 -0.002 3.958 3.960 0.000 0.000 0.292 11 G HA3 -0.002 3.958 3.960 0.000 0.000 0.292 11 G C 0.605 175.548 174.900 0.071 0.000 1.059 11 G CA -0.048 45.093 45.100 0.069 0.000 0.982 11 G HN 1.577 nan 8.290 nan 0.000 0.505 12 A N -0.278 122.592 122.820 0.083 0.000 2.345 12 A HA 0.563 4.883 4.320 0.000 0.000 0.225 12 A C 2.195 179.816 177.584 0.061 0.000 1.243 12 A CA 1.411 53.490 52.037 0.069 0.000 0.875 12 A CB -0.119 18.924 19.000 0.072 0.000 0.929 12 A HN 1.563 nan 8.150 nan 0.000 0.502 13 S N 0.149 115.888 115.700 0.066 0.000 2.527 13 S HA 0.170 4.640 4.470 0.000 0.000 0.222 13 S C 0.785 175.395 174.600 0.015 0.000 0.985 13 S CA 0.230 58.449 58.200 0.033 0.000 0.921 13 S CB -0.182 63.035 63.200 0.028 0.000 0.772 13 S HN 0.801 nan 8.310 nan 0.000 0.529 14 R N -1.893 118.622 120.500 0.025 0.000 2.741 14 R HA 0.606 4.946 4.340 0.000 0.000 0.274 14 R C 0.646 176.959 176.300 0.023 0.000 1.029 14 R CA -0.588 55.522 56.100 0.017 0.000 0.880 14 R CB -0.285 30.021 30.300 0.009 0.000 1.264 14 R HN 0.379 nan 8.270 nan 0.000 0.465 15 G N 1.036 109.846 108.800 0.017 0.000 2.611 15 G HA2 -0.376 3.584 3.960 0.000 0.000 0.301 15 G HA3 -0.376 3.584 3.960 0.000 0.000 0.301 15 G C 0.808 175.726 174.900 0.029 0.000 1.233 15 G CA 0.593 45.705 45.100 0.021 0.000 0.993 15 G HN 0.633 nan 8.290 nan 0.000 0.553 16 I N 1.660 122.252 120.570 0.037 0.000 2.163 16 I HA -0.094 4.076 4.170 0.000 0.000 0.243 16 I C 3.128 179.271 176.117 0.044 0.000 1.085 16 I CA 2.110 63.437 61.300 0.044 0.000 1.347 16 I CB -0.719 37.314 38.000 0.055 0.000 1.044 16 I HN 0.638 nan 8.210 nan 0.000 0.408 17 G N 0.305 109.132 108.800 0.045 0.000 2.422 17 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 17 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 17 G C 1.768 176.693 174.900 0.041 0.000 1.146 17 G CA 0.702 45.830 45.100 0.047 0.000 0.769 17 G HN 0.308 nan 8.290 nan 0.000 0.547 18 R N 0.524 121.045 120.500 0.035 0.000 2.066 18 R HA 0.097 4.437 4.340 0.000 0.000 0.232 18 R C 2.822 179.137 176.300 0.025 0.000 1.131 18 R CA 1.424 57.541 56.100 0.028 0.000 0.955 18 R CB -0.433 29.880 30.300 0.021 0.000 0.851 18 R HN 0.238 nan 8.270 nan 0.000 0.432 19 A N 1.231 124.066 122.820 0.026 0.000 1.933 19 A HA -0.132 4.188 4.320 0.000 0.000 0.218 19 A C 2.164 179.763 177.584 0.025 0.000 1.175 19 A CA 1.395 53.446 52.037 0.024 0.000 0.628 19 A CB -0.488 18.528 19.000 0.026 0.000 0.814 19 A HN 0.388 nan 8.150 nan 0.000 0.444 20 I N -0.410 120.179 120.570 0.032 0.000 2.179 20 I HA -0.279 3.891 4.170 0.000 0.000 0.242 20 I C 3.013 179.146 176.117 0.027 0.000 1.088 20 I CA 1.044 62.364 61.300 0.035 0.000 1.357 20 I CB -0.391 37.635 38.000 0.044 0.000 1.051 20 I HN 0.368 nan 8.210 nan 0.000 0.409 21 A N 1.109 123.945 122.820 0.027 0.000 1.883 21 A HA -0.202 4.118 4.320 0.000 0.000 0.217 21 A C 2.300 179.890 177.584 0.011 0.000 1.186 21 A CA 1.656 53.706 52.037 0.022 0.000 0.624 21 A CB -0.908 18.109 19.000 0.030 0.000 0.822 21 A HN 0.385 nan 8.150 nan 0.000 0.444 22 I N -0.637 119.941 120.570 0.012 0.000 2.286 22 I HA -0.237 3.933 4.170 0.000 0.000 0.248 22 I C 2.240 178.358 176.117 0.003 0.000 1.115 22 I CA 1.886 63.190 61.300 0.006 0.000 1.392 22 I CB -0.358 37.647 38.000 0.008 0.000 1.065 22 I HN 0.364 nan 8.210 nan 0.000 0.418 23 D N 0.478 120.883 120.400 0.008 0.000 2.123 23 D HA -0.141 4.499 4.640 0.000 0.000 0.200 23 D C 2.067 178.368 176.300 0.002 0.000 0.976 23 D CA 0.927 54.931 54.000 0.007 0.000 0.831 23 D CB 0.151 40.959 40.800 0.014 0.000 0.974 23 D HN -0.034 nan 8.370 nan 0.000 0.469 24 L N 0.806 122.030 121.223 0.002 0.000 2.013 24 L HA -0.128 4.213 4.340 0.000 0.000 0.212 24 L C 2.414 179.268 176.870 -0.026 0.000 1.073 24 L CA 1.924 56.759 54.840 -0.009 0.000 0.753 24 L CB -1.336 40.718 42.059 -0.008 0.000 0.890 24 L HN 0.088 nan 8.230 nan 0.000 0.432 25 A N -1.433 121.371 122.820 -0.027 0.000 1.933 25 A HA -0.232 4.088 4.320 0.000 0.000 0.218 25 A C 2.425 179.990 177.584 -0.031 0.000 1.175 25 A CA 1.629 53.643 52.037 -0.039 0.000 0.628 25 A CB -0.465 18.517 19.000 -0.030 0.000 0.814 25 A HN 0.359 nan 8.150 nan 0.000 0.444 26 K N -0.742 119.647 120.400 -0.018 0.000 2.097 26 K HA -0.140 4.180 4.320 0.000 0.000 0.206 26 K C 1.489 178.080 176.600 -0.015 0.000 1.049 26 K CA 1.315 57.594 56.287 -0.013 0.000 0.933 26 K CB -0.045 32.451 32.500 -0.006 0.000 0.717 26 K HN 0.411 nan 8.250 nan 0.000 0.442 27 Q N -1.026 118.764 119.800 -0.017 0.000 2.444 27 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 27 Q C 0.983 176.965 176.000 -0.029 0.000 0.948 27 Q CA 0.856 56.648 55.803 -0.018 0.000 0.946 27 Q CB 1.038 29.769 28.738 -0.012 0.000 1.027 27 Q HN 0.579 nan 8.270 nan 0.000 0.513 28 G N -0.199 108.577 108.800 -0.039 0.000 2.184 28 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 28 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 28 G C 0.296 175.150 174.900 -0.077 0.000 0.995 28 G CA -0.110 44.959 45.100 -0.051 0.000 0.651 28 G HN 0.560 nan 8.290 nan 0.000 0.511 29 A N 0.130 122.900 122.820 -0.084 0.000 2.407 29 A HA 0.615 4.936 4.320 0.000 0.000 0.248 29 A C 0.392 177.866 177.584 -0.183 0.000 1.082 29 A CA -0.094 51.870 52.037 -0.122 0.000 0.785 29 A CB 0.268 19.210 19.000 -0.096 0.000 1.020 29 A HN 0.309 nan 8.150 nan 0.000 0.489 30 N N 0.293 118.810 118.700 -0.306 0.000 2.514 30 N HA 0.463 5.203 4.740 0.000 0.000 0.277 30 N C -0.863 174.373 175.510 -0.457 0.000 1.126 30 N CA -0.080 52.641 53.050 -0.550 0.000 0.978 30 N CB 1.477 39.296 38.487 -1.113 0.000 1.106 30 N HN 0.312 nan 8.380 nan 0.000 0.461 31 V N 1.802 121.536 119.914 -0.300 0.000 2.588 31 V HA 0.328 4.448 4.120 0.000 0.000 0.304 31 V C -0.062 176.108 176.094 0.127 0.000 1.042 31 V CA -0.918 61.344 62.300 -0.063 0.000 0.877 31 V CB 2.123 33.933 31.823 -0.022 0.000 0.996 31 V HN 0.270 nan 8.190 nan 0.000 0.425 32 V N 5.311 125.322 119.914 0.161 0.000 2.348 32 V HA 0.254 4.374 4.120 0.000 0.000 0.270 32 V C 0.102 176.269 176.094 0.121 0.000 1.037 32 V CA -0.421 61.993 62.300 0.190 0.000 0.872 32 V CB 1.571 33.495 31.823 0.169 0.000 1.002 32 V HN 0.643 nan 8.190 nan 0.000 0.464 33 V N 6.437 126.429 119.914 0.130 0.000 2.322 33 V HA 0.182 4.302 4.120 0.000 0.000 0.258 33 V C 0.716 176.914 176.094 0.174 0.000 1.074 33 V CA -0.316 62.060 62.300 0.125 0.000 0.909 33 V CB 0.428 32.317 31.823 0.110 0.000 1.090 33 V HN 0.917 nan 8.190 nan 0.000 0.486 34 N N 4.944 123.723 118.700 0.131 0.000 2.529 34 N HA 0.338 5.078 4.740 0.000 0.000 0.278 34 N C -1.003 174.623 175.510 0.194 0.000 1.146 34 N CA -0.174 52.940 53.050 0.106 0.000 0.980 34 N CB 1.468 39.973 38.487 0.030 0.000 1.124 34 N HN 0.654 nan 8.380 nan 0.000 0.458 35 Y N -0.834 119.475 120.300 0.015 0.000 2.625 35 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 35 Y C -0.231 175.675 175.900 0.011 0.000 1.123 35 Y CA -0.959 57.149 58.100 0.013 0.000 1.046 35 Y CB 0.954 39.421 38.460 0.012 0.000 1.299 35 Y HN 0.365 nan 8.280 nan 0.000 0.464 36 A N 0.867 123.734 122.820 0.078 0.000 1.973 36 A HA 0.457 4.777 4.320 0.000 0.000 0.210 36 A C 1.480 179.114 177.584 0.084 0.000 1.200 36 A CA 0.929 52.964 52.037 -0.005 0.000 0.707 36 A CB -0.638 18.377 19.000 0.026 0.000 0.862 36 A HN 1.295 nan 8.150 nan 0.000 0.461 37 G N -0.641 108.312 108.800 0.256 0.000 2.663 37 G HA2 0.293 4.253 3.960 0.000 0.000 0.200 37 G HA3 0.293 4.253 3.960 0.000 0.000 0.200 37 G C -0.056 174.961 174.900 0.196 0.000 1.114 37 G CA 0.465 45.678 45.100 0.189 0.000 0.861 37 G HN 0.726 nan 8.290 nan 0.000 0.702 38 N N -0.282 118.536 118.700 0.197 0.000 2.572 38 N HA 0.257 4.997 4.740 0.000 0.000 0.287 38 N C 0.452 175.695 175.510 -0.446 0.000 1.136 38 N CA -0.481 52.551 53.050 -0.031 0.000 0.900 38 N CB 1.617 40.085 38.487 -0.032 0.000 1.484 38 N HN 0.092 nan 8.380 nan 0.000 0.526 39 E N 0.900 120.748 120.200 -0.586 0.000 2.338 39 E HA -0.222 4.128 4.350 0.000 0.000 0.197 39 E C 1.339 177.696 176.600 -0.405 0.000 1.007 39 E CA 0.438 56.329 56.400 -0.849 0.000 0.849 39 E CB 0.115 29.585 29.700 -0.383 0.000 0.774 39 E HN 0.692 nan 8.360 nan 0.000 0.506 40 Q N 1.392 121.048 119.800 -0.240 0.000 2.016 40 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 40 Q C 1.991 177.909 176.000 -0.136 0.000 0.978 40 Q CA 1.303 57.021 55.803 -0.142 0.000 0.833 40 Q CB 0.109 28.795 28.738 -0.086 0.000 0.895 40 Q HN 0.242 nan 8.270 nan 0.000 0.427 41 K N -0.196 120.119 120.400 -0.141 0.000 2.057 41 K HA -0.095 4.225 4.320 0.000 0.000 0.206 41 K C 2.057 178.585 176.600 -0.120 0.000 1.050 41 K CA 0.964 57.190 56.287 -0.103 0.000 0.935 41 K CB -0.148 32.309 32.500 -0.072 0.000 0.715 41 K HN 0.160 nan 8.250 nan 0.000 0.439 42 A N 2.262 124.950 122.820 -0.219 0.000 1.908 42 A HA -0.209 4.111 4.320 0.000 0.000 0.218 42 A C 1.811 179.319 177.584 -0.127 0.000 1.181 42 A CA 1.723 53.640 52.037 -0.199 0.000 0.627 42 A CB -0.503 18.226 19.000 -0.453 0.000 0.818 42 A HN 0.256 nan 8.150 nan 0.000 0.445 43 N N -0.015 118.590 118.700 -0.158 0.000 2.223 43 N HA -0.128 4.613 4.740 0.000 0.000 0.185 43 N C 1.607 177.088 175.510 -0.048 0.000 1.016 43 N CA 1.531 54.531 53.050 -0.084 0.000 0.863 43 N CB -0.379 38.056 38.487 -0.086 0.000 0.983 43 N HN 0.695 nan 8.380 nan 0.000 0.429 44 E N 0.055 120.223 120.200 -0.053 0.000 2.072 44 E HA -0.077 4.273 4.350 0.000 0.000 0.191 44 E C 1.927 178.516 176.600 -0.018 0.000 0.985 44 E CA 0.825 57.206 56.400 -0.032 0.000 0.801 44 E CB 0.071 29.751 29.700 -0.033 0.000 0.750 44 E HN 0.058 nan 8.360 nan 0.000 0.452 45 V N 0.844 120.747 119.914 -0.018 0.000 2.343 45 V HA -0.242 3.878 4.120 0.000 0.000 0.247 45 V C 2.333 178.432 176.094 0.008 0.000 1.051 45 V CA 1.311 63.610 62.300 -0.002 0.000 1.036 45 V CB -0.461 31.366 31.823 0.006 0.000 0.654 45 V HN 0.139 nan 8.190 nan 0.000 0.451 46 V N 0.382 120.303 119.914 0.011 0.000 2.287 46 V HA -0.295 3.825 4.120 0.000 0.000 0.248 46 V C 2.333 178.439 176.094 0.021 0.000 1.053 46 V CA 2.353 64.669 62.300 0.028 0.000 1.027 46 V CB -0.735 31.109 31.823 0.034 0.000 0.646 46 V HN 0.564 nan 8.190 nan 0.000 0.447 47 D N -0.530 119.875 120.400 0.008 0.000 2.149 47 D HA -0.189 4.451 4.640 0.000 0.000 0.198 47 D C 2.191 178.494 176.300 0.006 0.000 0.990 47 D CA 1.397 55.400 54.000 0.006 0.000 0.839 47 D CB -0.132 40.666 40.800 -0.002 0.000 0.948 47 D HN 0.557 nan 8.370 nan 0.000 0.460 48 E N -0.106 120.096 120.200 0.004 0.000 2.106 48 E HA -0.078 4.273 4.350 0.000 0.000 0.192 48 E C 2.237 178.839 176.600 0.004 0.000 0.984 48 E CA 0.382 56.783 56.400 0.003 0.000 0.806 48 E CB 0.030 29.731 29.700 0.002 0.000 0.750 48 E HN 0.235 nan 8.360 nan 0.000 0.458 49 I N 0.791 121.365 120.570 0.008 0.000 2.315 49 I HA -0.272 3.898 4.170 0.000 0.000 0.248 49 I C 2.195 178.315 176.117 0.005 0.000 1.117 49 I CA 1.116 62.419 61.300 0.005 0.000 1.404 49 I CB -0.114 37.892 38.000 0.009 0.000 1.071 49 I HN 0.022 nan 8.210 nan 0.000 0.419 50 K N 0.704 121.113 120.400 0.014 0.000 2.097 50 K HA -0.162 4.159 4.320 0.000 0.000 0.205 50 K C 2.117 178.722 176.600 0.008 0.000 1.050 50 K CA 1.061 57.357 56.287 0.015 0.000 0.938 50 K CB -0.117 32.397 32.500 0.023 0.000 0.718 50 K HN 0.213 nan 8.250 nan 0.000 0.442 51 K N 0.959 121.362 120.400 0.006 0.000 2.074 51 K HA -0.160 4.160 4.320 0.000 0.000 0.209 51 K C 1.671 178.271 176.600 0.000 0.000 1.048 51 K CA 1.365 57.653 56.287 0.003 0.000 0.926 51 K CB -0.180 32.321 32.500 0.002 0.000 0.713 51 K HN 0.127 nan 8.250 nan 0.000 0.444 52 L N -2.892 118.330 121.223 -0.001 0.000 2.653 52 L HA 0.381 4.721 4.340 0.000 0.000 0.232 52 L C 0.782 177.647 176.870 -0.007 0.000 1.169 52 L CA 0.779 55.616 54.840 -0.004 0.000 0.951 52 L CB 0.399 42.455 42.059 -0.005 0.000 1.181 52 L HN 0.229 nan 8.230 nan 0.000 0.460 53 G N -1.647 107.150 108.800 -0.006 0.000 2.194 53 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 53 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 53 G C 0.429 175.321 174.900 -0.013 0.000 0.987 53 G CA 0.233 45.328 45.100 -0.007 0.000 0.635 53 G HN 0.603 nan 8.290 nan 0.000 0.520 54 S N -0.607 115.081 115.700 -0.020 0.000 2.719 54 S HA 0.626 5.096 4.470 0.000 0.000 0.285 54 S C -0.648 173.938 174.600 -0.023 0.000 1.137 54 S CA 0.012 58.188 58.200 -0.039 0.000 1.012 54 S CB 1.489 64.654 63.200 -0.059 0.000 1.134 54 S HN 0.338 nan 8.310 nan 0.000 0.544 55 D N -0.360 120.008 120.400 -0.054 0.000 2.433 55 D HA 0.769 5.409 4.640 0.000 0.000 0.236 55 D C -1.109 175.218 176.300 0.044 0.000 1.026 55 D CA -0.193 53.825 54.000 0.030 0.000 0.884 55 D CB 1.848 42.715 40.800 0.111 0.000 1.384 55 D HN 0.684 nan 8.370 nan 0.000 0.477 56 A N 1.501 124.461 122.820 0.233 0.000 2.612 56 A HA 0.722 5.042 4.320 0.000 0.000 0.293 56 A C -1.315 176.443 177.584 0.291 0.000 1.075 56 A CA -0.707 51.501 52.037 0.285 0.000 0.680 56 A CB 0.865 19.939 19.000 0.123 0.000 1.279 56 A HN 0.554 nan 8.150 nan 0.000 0.411 57 I N -1.825 118.903 120.570 0.262 0.000 2.865 57 I HA 0.896 5.066 4.170 0.000 0.000 0.302 57 I C -0.093 176.099 176.117 0.126 0.000 1.140 57 I CA -1.155 60.217 61.300 0.119 0.000 1.021 57 I CB 2.313 40.306 38.000 -0.011 0.000 1.233 57 I HN 0.878 nan 8.210 nan 0.000 0.427 58 A N 4.411 127.302 122.820 0.118 0.000 2.276 58 A HA 0.778 5.099 4.320 0.000 0.000 0.316 58 A C -0.642 177.087 177.584 0.242 0.000 1.229 58 A CA -0.555 51.604 52.037 0.202 0.000 0.851 58 A CB 1.055 20.151 19.000 0.159 0.000 1.165 58 A HN 0.573 nan 8.150 nan 0.000 0.513 59 V N 3.642 123.680 119.914 0.206 0.000 2.483 59 V HA 0.385 4.505 4.120 0.000 0.000 0.297 59 V C 0.324 176.235 176.094 -0.306 0.000 1.027 59 V CA -0.727 61.579 62.300 0.010 0.000 0.855 59 V CB 1.580 33.392 31.823 -0.018 0.000 0.995 59 V HN 0.970 nan 8.190 nan 0.000 0.424 60 R N 3.427 123.612 120.500 -0.525 0.000 2.316 60 R HA 0.665 5.005 4.340 0.000 0.000 0.314 60 R C -0.410 175.655 176.300 -0.393 0.000 1.069 60 R CA 0.170 55.752 56.100 -0.862 0.000 0.959 60 R CB 0.780 30.719 30.300 -0.601 0.000 0.987 60 R HN 0.901 nan 8.270 nan 0.000 0.446 61 A N 4.232 126.848 122.820 -0.339 0.000 2.491 61 A HA 0.152 4.473 4.320 0.000 0.000 0.293 61 A C -1.571 175.940 177.584 -0.121 0.000 1.047 61 A CA -0.876 51.058 52.037 -0.171 0.000 0.735 61 A CB 1.495 20.425 19.000 -0.118 0.000 1.281 61 A HN 0.694 nan 8.150 nan 0.000 0.398 62 D N 2.551 122.903 120.400 -0.079 0.000 2.325 62 D HA 0.265 4.905 4.640 0.000 0.000 0.251 62 D C 1.476 177.760 176.300 -0.026 0.000 1.196 62 D CA 0.329 54.304 54.000 -0.041 0.000 0.866 62 D CB 1.595 42.379 40.800 -0.026 0.000 1.101 62 D HN 0.704 nan 8.370 nan 0.000 0.476 63 V N 2.567 122.472 119.914 -0.016 0.000 3.141 63 V HA 0.050 4.170 4.120 0.000 0.000 0.265 63 V C 1.650 177.749 176.094 0.008 0.000 1.126 63 V CA 1.330 63.626 62.300 -0.007 0.000 1.141 63 V CB -0.663 31.160 31.823 -0.001 0.000 0.743 63 V HN 0.499 nan 8.190 nan 0.000 0.492 64 A N 0.596 123.422 122.820 0.011 0.000 2.238 64 A HA 0.163 4.483 4.320 0.000 0.000 0.208 64 A C 1.165 178.764 177.584 0.025 0.000 1.177 64 A CA 0.369 52.420 52.037 0.024 0.000 0.804 64 A CB -0.532 18.478 19.000 0.017 0.000 0.823 64 A HN 0.600 nan 8.150 nan 0.000 0.482 65 N N 0.226 118.933 118.700 0.012 0.000 2.446 65 N HA 0.421 5.162 4.740 0.000 0.000 0.265 65 N C 0.903 176.416 175.510 0.005 0.000 0.975 65 N CA 0.514 53.570 53.050 0.009 0.000 0.928 65 N CB 1.603 40.088 38.487 -0.002 0.000 1.160 65 N HN 0.050 nan 8.380 nan 0.000 0.495 66 A N 3.602 126.431 122.820 0.015 0.000 1.940 66 A HA -0.202 4.119 4.320 0.000 0.000 0.219 66 A C 1.854 179.436 177.584 -0.003 0.000 1.176 66 A CA 1.781 53.822 52.037 0.008 0.000 0.631 66 A CB -0.428 18.585 19.000 0.022 0.000 0.814 66 A HN 0.883 nan 8.150 nan 0.000 0.446 67 E N -0.355 119.845 120.200 -0.001 0.000 2.072 67 E HA -0.225 4.125 4.350 0.000 0.000 0.191 67 E C 1.342 177.935 176.600 -0.012 0.000 0.985 67 E CA 1.336 57.734 56.400 -0.004 0.000 0.801 67 E CB -0.215 29.483 29.700 -0.003 0.000 0.750 67 E HN 0.478 nan 8.360 nan 0.000 0.452 68 D N 0.194 120.583 120.400 -0.018 0.000 2.097 68 D HA -0.147 4.494 4.640 0.000 0.000 0.195 68 D C 2.058 178.339 176.300 -0.031 0.000 0.989 68 D CA 1.352 55.333 54.000 -0.031 0.000 0.827 68 D CB -0.194 40.582 40.800 -0.039 0.000 0.966 68 D HN 0.101 nan 8.370 nan 0.000 0.456 69 V N 0.497 120.397 119.914 -0.024 0.000 2.295 69 V HA -0.246 3.874 4.120 0.000 0.000 0.246 69 V C 2.448 178.535 176.094 -0.012 0.000 1.049 69 V CA 1.983 64.270 62.300 -0.023 0.000 1.024 69 V CB -0.776 31.029 31.823 -0.029 0.000 0.648 69 V HN 0.246 nan 8.190 nan 0.000 0.447 70 T N 0.331 114.882 114.554 -0.005 0.000 2.708 70 T HA -0.173 4.178 4.350 0.000 0.000 0.266 70 T C 1.844 176.554 174.700 0.017 0.000 1.037 70 T CA 1.677 63.787 62.100 0.016 0.000 1.146 70 T CB -0.391 68.486 68.868 0.014 0.000 0.865 70 T HN 0.441 nan 8.240 nan 0.000 0.435 71 N N 1.082 119.780 118.700 -0.003 0.000 2.069 71 N HA -0.056 4.685 4.740 0.000 0.000 0.191 71 N C 1.801 177.295 175.510 -0.027 0.000 1.031 71 N CA 1.085 54.126 53.050 -0.014 0.000 0.852 71 N CB -0.493 37.979 38.487 -0.024 0.000 1.018 71 N HN 0.414 nan 8.380 nan 0.000 0.423 72 M N 0.562 120.144 119.600 -0.030 0.000 2.086 72 M HA -0.121 4.359 4.480 0.000 0.000 0.261 72 M C 1.656 177.934 176.300 -0.036 0.000 1.067 72 M CA 1.366 56.643 55.300 -0.038 0.000 1.116 72 M CB -0.005 32.572 32.600 -0.038 0.000 1.348 72 M HN -0.113 nan 8.290 nan 0.000 0.407 73 V N 0.725 120.626 119.914 -0.022 0.000 2.407 73 V HA -0.287 3.833 4.120 0.000 0.000 0.248 73 V C 2.359 178.383 176.094 -0.117 0.000 1.055 73 V CA 2.114 64.391 62.300 -0.039 0.000 1.049 73 V CB -0.865 30.981 31.823 0.038 0.000 0.662 73 V HN 0.530 nan 8.190 nan 0.000 0.455 74 K N -0.468 119.891 120.400 -0.068 0.000 2.097 74 K HA -0.228 4.092 4.320 0.000 0.000 0.206 74 K C 2.313 178.845 176.600 -0.114 0.000 1.049 74 K CA 1.569 57.802 56.287 -0.091 0.000 0.933 74 K CB -0.085 32.408 32.500 -0.010 0.000 0.717 74 K HN 0.475 nan 8.250 nan 0.000 0.442 75 Q N -0.380 119.366 119.800 -0.090 0.000 2.079 75 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 75 Q C 1.693 177.613 176.000 -0.133 0.000 0.974 75 Q CA 1.890 57.631 55.803 -0.103 0.000 0.840 75 Q CB 0.121 28.808 28.738 -0.085 0.000 0.898 75 Q HN 0.340 nan 8.270 nan 0.000 0.430 76 T N 0.055 114.548 114.554 -0.103 0.000 2.652 76 T HA -0.153 4.197 4.350 0.000 0.000 0.267 76 T C 1.830 176.486 174.700 -0.074 0.000 1.039 76 T CA 1.619 63.688 62.100 -0.052 0.000 1.153 76 T CB -0.314 68.544 68.868 -0.017 0.000 0.863 76 T HN 0.093 nan 8.240 nan 0.000 0.428 77 V N 1.659 121.469 119.914 -0.173 0.000 2.453 77 V HA -0.119 4.001 4.120 0.000 0.000 0.247 77 V C 2.313 178.326 176.094 -0.135 0.000 1.048 77 V CA 1.574 63.748 62.300 -0.210 0.000 1.049 77 V CB -0.591 30.947 31.823 -0.474 0.000 0.672 77 V HN 0.368 nan 8.190 nan 0.000 0.457 78 D N 0.144 120.461 120.400 -0.138 0.000 2.097 78 D HA -0.124 4.517 4.640 0.000 0.000 0.195 78 D C 2.129 178.354 176.300 -0.125 0.000 0.989 78 D CA 1.337 55.272 54.000 -0.109 0.000 0.827 78 D CB -0.246 40.494 40.800 -0.100 0.000 0.966 78 D HN 0.295 nan 8.370 nan 0.000 0.456 79 V N -0.493 119.296 119.914 -0.208 0.000 2.407 79 V HA -0.085 4.036 4.120 0.000 0.000 0.245 79 V C 1.725 177.636 176.094 -0.305 0.000 1.041 79 V CA 1.215 63.303 62.300 -0.353 0.000 1.040 79 V CB -0.335 31.109 31.823 -0.632 0.000 0.671 79 V HN 0.158 nan 8.190 nan 0.000 0.455 80 F N -0.521 119.402 119.950 -0.045 0.000 2.678 80 F HA 0.457 4.984 4.527 0.000 0.000 0.305 80 F C 1.841 177.617 175.800 -0.041 0.000 1.090 80 F CA 0.504 58.481 58.000 -0.038 0.000 1.272 80 F CB 0.944 39.921 39.000 -0.037 0.000 1.060 80 F HN 0.296 nan 8.300 nan 0.000 0.576 81 G N 0.854 109.708 108.800 0.091 0.000 2.268 81 G HA2 -0.234 3.726 3.960 0.000 0.000 0.240 81 G HA3 -0.234 3.726 3.960 0.000 0.000 0.240 81 G C 0.053 174.959 174.900 0.011 0.000 1.010 81 G CA 0.335 45.459 45.100 0.040 0.000 0.618 81 G HN 0.440 nan 8.290 nan 0.000 0.516 82 Q N -1.973 117.835 119.800 0.014 0.000 2.874 82 Q HA 0.620 4.960 4.340 0.000 0.000 0.303 82 Q C -2.082 173.911 176.000 -0.012 0.000 0.876 82 Q CA -0.513 55.282 55.803 -0.013 0.000 0.765 82 Q CB 1.659 30.425 28.738 0.046 0.000 1.478 82 Q HN 1.170 nan 8.270 nan 0.000 0.434 83 V N 1.221 121.127 119.914 -0.014 0.000 2.483 83 V HA 0.334 4.455 4.120 0.000 0.000 0.297 83 V C -0.934 175.191 176.094 0.052 0.000 1.027 83 V CA -0.206 62.099 62.300 0.008 0.000 0.855 83 V CB 1.665 33.478 31.823 -0.017 0.000 0.995 83 V HN 0.910 nan 8.190 nan 0.000 0.424 84 D N 5.332 125.746 120.400 0.025 0.000 2.431 84 D HA 0.295 4.935 4.640 0.000 0.000 0.227 84 D C 0.112 176.417 176.300 0.009 0.000 1.030 84 D CA 0.866 54.874 54.000 0.013 0.000 0.897 84 D CB 1.313 42.076 40.800 -0.061 0.000 1.058 84 D HN 0.469 nan 8.370 nan 0.000 0.500 85 I N 1.501 122.072 120.570 0.003 0.000 2.499 85 I HA 0.227 4.397 4.170 0.000 0.000 0.288 85 I C -1.283 174.842 176.117 0.015 0.000 1.048 85 I CA -0.898 60.405 61.300 0.005 0.000 1.062 85 I CB 2.931 40.928 38.000 -0.005 0.000 1.238 85 I HN -0.221 nan 8.210 nan 0.000 0.426 86 L N 8.352 129.586 121.223 0.018 0.000 2.325 86 L HA 0.665 5.005 4.340 0.000 0.000 0.281 86 L C -0.880 176.002 176.870 0.020 0.000 1.004 86 L CA -0.534 54.317 54.840 0.019 0.000 0.823 86 L CB 1.677 43.746 42.059 0.017 0.000 1.236 86 L HN 0.430 nan 8.230 nan 0.000 0.415 87 V N 5.548 125.477 119.914 0.025 0.000 2.357 87 V HA 0.570 4.690 4.120 0.000 0.000 0.284 87 V C -0.688 175.423 176.094 0.029 0.000 1.018 87 V CA -0.513 61.806 62.300 0.031 0.000 0.841 87 V CB 1.387 33.237 31.823 0.044 0.000 0.991 87 V HN 0.835 nan 8.190 nan 0.000 0.437 88 N N 5.317 124.031 118.700 0.023 0.000 2.482 88 N HA 0.196 4.936 4.740 0.000 0.000 0.242 88 N C 0.258 175.785 175.510 0.028 0.000 1.100 88 N CA 0.297 53.359 53.050 0.020 0.000 0.946 88 N CB 0.944 39.437 38.487 0.011 0.000 1.227 88 N HN 0.932 nan 8.380 nan 0.000 0.508 89 N N 0.918 119.639 118.700 0.035 0.000 2.210 89 N HA 0.104 4.844 4.740 0.000 0.000 0.203 89 N C 0.124 175.663 175.510 0.049 0.000 1.175 89 N CA -0.305 52.772 53.050 0.045 0.000 0.894 89 N CB 0.461 38.979 38.487 0.052 0.000 1.041 89 N HN 0.440 nan 8.380 nan 0.000 0.506 90 A N 0.044 122.889 122.820 0.041 0.000 2.520 90 A HA 0.524 4.845 4.320 0.000 0.000 0.235 90 A C 0.602 178.214 177.584 0.047 0.000 1.065 90 A CA 0.773 52.835 52.037 0.042 0.000 0.764 90 A CB -0.341 18.677 19.000 0.029 0.000 1.002 90 A HN 0.401 nan 8.150 nan 0.000 0.502 91 G N -0.363 108.472 108.800 0.059 0.000 2.308 91 G HA2 0.580 4.541 3.960 0.000 0.000 0.288 91 G HA3 0.580 4.541 3.960 0.000 0.000 0.288 91 G C -0.868 174.092 174.900 0.100 0.000 1.722 91 G CA -0.057 45.093 45.100 0.083 0.000 0.924 91 G HN 2.074 nan 8.290 nan 0.000 0.732 92 V N -0.867 119.105 119.914 0.097 0.000 2.994 92 V HA 0.998 5.118 4.120 0.000 0.000 0.318 92 V C 0.364 176.507 176.094 0.081 0.000 1.085 92 V CA -0.134 62.205 62.300 0.065 0.000 0.998 92 V CB 1.750 33.593 31.823 0.033 0.000 1.063 92 V HN 1.710 nan 8.190 nan 0.000 0.447 93 T N 0.081 114.616 114.554 -0.032 0.000 2.885 93 T HA 0.693 5.043 4.350 0.000 0.000 0.285 93 T C -0.616 174.053 174.700 -0.052 0.000 1.019 93 T CA -0.775 61.259 62.100 -0.110 0.000 1.010 93 T CB 1.812 70.467 68.868 -0.355 0.000 1.022 93 T HN 0.799 nan 8.240 nan 0.000 0.466 94 K N 3.103 123.491 120.400 -0.021 0.000 2.814 94 K HA 0.260 4.580 4.320 0.000 0.000 0.205 94 K C -1.300 175.309 176.600 0.016 0.000 1.093 94 K CA -0.557 55.731 56.287 0.002 0.000 1.035 94 K CB 1.160 33.676 32.500 0.027 0.000 1.220 94 K HN 0.676 nan 8.250 nan 0.000 0.576 95 D N 1.514 121.909 120.400 -0.009 0.000 2.372 95 D HA 0.308 4.948 4.640 0.000 0.000 0.243 95 D C 0.024 176.340 176.300 0.026 0.000 1.121 95 D CA 0.463 54.467 54.000 0.006 0.000 0.898 95 D CB 0.735 41.520 40.800 -0.025 0.000 1.202 95 D HN 0.210 nan 8.370 nan 0.000 0.428 96 N N 0.160 118.887 118.700 0.045 0.000 3.452 96 N HA 0.121 4.861 4.740 0.000 0.000 0.231 96 N C -1.129 174.415 175.510 0.055 0.000 1.264 96 N CA -0.550 52.528 53.050 0.045 0.000 0.928 96 N CB 1.102 39.621 38.487 0.052 0.000 1.547 96 N HN 0.180 nan 8.380 nan 0.000 0.509 97 L N 2.376 123.625 121.223 0.043 0.000 2.490 97 L HA 0.028 4.368 4.340 0.000 0.000 0.274 97 L C 2.023 178.922 176.870 0.049 0.000 1.201 97 L CA -0.458 54.408 54.840 0.044 0.000 0.869 97 L CB 0.364 42.441 42.059 0.030 0.000 1.123 97 L HN 0.539 nan 8.230 nan 0.000 0.484 98 L N 3.329 124.584 121.223 0.053 0.000 2.064 98 L HA -0.301 4.039 4.340 0.000 0.000 0.216 98 L C 2.208 179.092 176.870 0.024 0.000 1.077 98 L CA 2.140 57.008 54.840 0.047 0.000 0.766 98 L CB -0.684 41.396 42.059 0.035 0.000 0.890 98 L HN 0.811 nan 8.230 nan 0.000 0.435 99 M N -1.353 118.258 119.600 0.018 0.000 2.117 99 M HA -0.196 4.284 4.480 0.000 0.000 0.262 99 M C 1.974 178.282 176.300 0.013 0.000 1.065 99 M CA 1.510 56.815 55.300 0.009 0.000 1.114 99 M CB -0.158 32.447 32.600 0.009 0.000 1.361 99 M HN 0.103 nan 8.290 nan 0.000 0.408 100 R N -0.074 120.439 120.500 0.022 0.000 2.236 100 R HA 0.125 4.465 4.340 0.000 0.000 0.208 100 R C 0.610 176.930 176.300 0.033 0.000 1.036 100 R CA 0.258 56.372 56.100 0.024 0.000 1.001 100 R CB -0.893 29.422 30.300 0.024 0.000 0.896 100 R HN 0.454 nan 8.270 nan 0.000 0.464 101 M N 2.357 121.984 119.600 0.045 0.000 2.227 101 M HA 0.048 4.528 4.480 0.000 0.000 0.349 101 M C -0.273 176.067 176.300 0.068 0.000 1.443 101 M CA 0.047 55.390 55.300 0.073 0.000 1.110 101 M CB 0.515 33.183 32.600 0.113 0.000 1.773 101 M HN -0.316 nan 8.290 nan 0.000 0.463 102 K N 3.604 124.049 120.400 0.075 0.000 2.258 102 K HA -0.006 4.315 4.320 0.000 0.000 0.264 102 K C 0.537 177.202 176.600 0.108 0.000 1.007 102 K CA -0.007 56.322 56.287 0.069 0.000 0.941 102 K CB 0.561 33.098 32.500 0.061 0.000 0.966 102 K HN 0.762 nan 8.250 nan 0.000 0.480 103 E N 1.910 122.159 120.200 0.081 0.000 2.077 103 E HA -0.219 4.131 4.350 0.000 0.000 0.193 103 E C 1.384 178.088 176.600 0.175 0.000 0.989 103 E CA 1.300 57.764 56.400 0.107 0.000 0.800 103 E CB 0.302 30.030 29.700 0.046 0.000 0.746 103 E HN 0.598 nan 8.360 nan 0.000 0.452 104 E N 0.705 120.977 120.200 0.119 0.000 2.150 104 E HA -0.234 4.116 4.350 0.000 0.000 0.193 104 E C 1.653 178.320 176.600 0.113 0.000 0.985 104 E CA 1.137 57.602 56.400 0.107 0.000 0.814 104 E CB -0.288 29.453 29.700 0.068 0.000 0.752 104 E HN 0.403 nan 8.360 nan 0.000 0.466 105 E N 0.480 120.752 120.200 0.120 0.000 2.085 105 E HA -0.154 4.196 4.350 0.000 0.000 0.194 105 E C 1.814 178.501 176.600 0.146 0.000 0.994 105 E CA 1.273 57.740 56.400 0.112 0.000 0.801 105 E CB -0.403 29.362 29.700 0.108 0.000 0.743 105 E HN 0.449 nan 8.360 nan 0.000 0.453 106 W N 2.341 123.658 121.300 0.028 0.000 2.354 106 W HA -0.220 4.440 4.660 0.000 0.000 0.315 106 W C 1.245 177.782 176.519 0.029 0.000 1.206 106 W CA 1.619 58.982 57.345 0.031 0.000 1.290 106 W CB -0.282 29.192 29.460 0.022 0.000 1.152 106 W HN 0.054 nan 8.180 nan 0.000 0.489 107 D N -0.299 120.212 120.400 0.184 0.000 2.092 107 D HA -0.205 4.435 4.640 0.000 0.000 0.193 107 D C 2.152 178.430 176.300 -0.036 0.000 0.994 107 D CA 2.638 56.686 54.000 0.079 0.000 0.828 107 D CB -1.002 39.884 40.800 0.144 0.000 0.963 107 D HN 0.148 nan 8.370 nan 0.000 0.450 108 T N 0.119 114.672 114.554 -0.002 0.000 2.720 108 T HA -0.121 4.230 4.350 0.000 0.000 0.268 108 T C 2.065 176.737 174.700 -0.047 0.000 1.037 108 T CA 1.229 63.322 62.100 -0.011 0.000 1.144 108 T CB -0.286 68.591 68.868 0.014 0.000 0.864 108 T HN -0.085 nan 8.240 nan 0.000 0.444 109 V N 1.801 121.664 119.914 -0.085 0.000 2.379 109 V HA -0.061 4.060 4.120 0.000 0.000 0.245 109 V C 2.641 178.620 176.094 -0.191 0.000 1.044 109 V CA 1.163 63.404 62.300 -0.099 0.000 1.036 109 V CB -0.467 31.310 31.823 -0.077 0.000 0.664 109 V HN 0.490 nan 8.190 nan 0.000 0.453 110 I N 0.756 121.121 120.570 -0.343 0.000 2.202 110 I HA -0.162 4.009 4.170 0.000 0.000 0.242 110 I C 2.323 178.342 176.117 -0.164 0.000 1.091 110 I CA 1.542 62.631 61.300 -0.351 0.000 1.368 110 I CB -1.439 36.252 38.000 -0.515 0.000 1.058 110 I HN 0.377 nan 8.210 nan 0.000 0.410 111 N N 0.558 119.193 118.700 -0.108 0.000 2.120 111 N HA -0.125 4.615 4.740 0.000 0.000 0.188 111 N C 1.847 177.345 175.510 -0.020 0.000 1.024 111 N CA 1.718 54.744 53.050 -0.039 0.000 0.852 111 N CB -0.567 37.913 38.487 -0.012 0.000 1.003 111 N HN 0.336 nan 8.380 nan 0.000 0.424 112 T N 1.441 115.979 114.554 -0.027 0.000 2.732 112 T HA 0.021 4.371 4.350 0.000 0.000 0.261 112 T C 1.599 176.294 174.700 -0.009 0.000 1.040 112 T CA 0.791 62.887 62.100 -0.007 0.000 1.145 112 T CB -0.080 68.791 68.868 0.005 0.000 0.866 112 T HN 0.297 nan 8.240 nan 0.000 0.427 113 N N 0.523 119.203 118.700 -0.033 0.000 2.290 113 N HA 0.055 4.795 4.740 0.000 0.000 0.179 113 N C 1.616 177.090 175.510 -0.060 0.000 1.016 113 N CA 0.709 53.730 53.050 -0.048 0.000 0.871 113 N CB 0.038 38.469 38.487 -0.094 0.000 0.987 113 N HN 0.180 nan 8.380 nan 0.000 0.431 114 L N 1.351 122.533 121.223 -0.067 0.000 2.453 114 L HA 0.174 4.514 4.340 0.000 0.000 0.190 114 L C 2.099 178.980 176.870 0.018 0.000 1.093 114 L CA 1.344 56.155 54.840 -0.049 0.000 0.834 114 L CB -0.648 41.355 42.059 -0.093 0.000 1.090 114 L HN -0.198 nan 8.230 nan 0.000 0.489 115 K N -0.465 119.948 120.400 0.021 0.000 2.152 115 K HA -0.122 4.198 4.320 0.000 0.000 0.206 115 K C 1.863 178.551 176.600 0.147 0.000 1.048 115 K CA 1.382 57.733 56.287 0.107 0.000 0.933 115 K CB -0.490 32.054 32.500 0.072 0.000 0.721 115 K HN 0.502 nan 8.250 nan 0.000 0.447 116 G N 0.530 109.371 108.800 0.068 0.000 2.440 116 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 116 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 116 G C 1.460 176.383 174.900 0.039 0.000 1.154 116 G CA 0.959 46.085 45.100 0.044 0.000 0.767 116 G HN 0.199 nan 8.290 nan 0.000 0.552 117 V N 0.596 120.540 119.914 0.049 0.000 2.295 117 V HA -0.152 3.968 4.120 0.000 0.000 0.246 117 V C 2.331 178.465 176.094 0.066 0.000 1.049 117 V CA 1.920 64.246 62.300 0.042 0.000 1.024 117 V CB -0.698 31.145 31.823 0.032 0.000 0.648 117 V HN 0.403 nan 8.190 nan 0.000 0.447 118 F N 0.425 120.363 119.950 -0.021 0.000 2.069 118 F HA -0.220 4.307 4.527 0.000 0.000 0.298 118 F C 2.028 177.823 175.800 -0.008 0.000 1.113 118 F CA 1.792 59.782 58.000 -0.016 0.000 1.214 118 F CB -0.565 38.425 39.000 -0.017 0.000 0.978 118 F HN 0.050 nan 8.300 nan 0.000 0.474 119 L N 0.324 121.388 121.223 -0.265 0.000 2.017 119 L HA -0.240 4.100 4.340 0.000 0.000 0.208 119 L C 2.726 179.445 176.870 -0.252 0.000 1.073 119 L CA 1.687 56.318 54.840 -0.349 0.000 0.745 119 L CB -1.599 40.417 42.059 -0.072 0.000 0.894 119 L HN 0.374 nan 8.230 nan 0.000 0.432 120 C N -1.577 117.647 119.300 -0.126 0.000 2.446 120 C HA -0.126 4.334 4.460 0.000 0.000 0.277 120 C C 2.712 177.654 174.990 -0.079 0.000 1.275 120 C CA 1.189 60.162 59.018 -0.074 0.000 1.727 120 C CB -0.983 26.739 27.740 -0.031 0.000 2.010 120 C HN 0.561 nan 8.230 nan 0.000 0.486 121 T N 0.659 115.154 114.554 -0.098 0.000 2.708 121 T HA -0.225 4.125 4.350 0.000 0.000 0.266 121 T C 1.896 176.524 174.700 -0.121 0.000 1.037 121 T CA 1.658 63.709 62.100 -0.081 0.000 1.146 121 T CB -0.256 68.580 68.868 -0.053 0.000 0.865 121 T HN 0.619 nan 8.240 nan 0.000 0.435 122 K N 1.063 121.311 120.400 -0.253 0.000 2.032 122 K HA -0.080 4.240 4.320 0.000 0.000 0.209 122 K C 2.494 178.998 176.600 -0.160 0.000 1.048 122 K CA 1.352 57.476 56.287 -0.273 0.000 0.927 122 K CB -0.343 31.832 32.500 -0.541 0.000 0.712 122 K HN 0.281 nan 8.250 nan 0.000 0.441 123 A N 0.773 123.517 122.820 -0.127 0.000 1.902 123 A HA -0.114 4.206 4.320 0.000 0.000 0.217 123 A C 2.181 179.825 177.584 0.100 0.000 1.181 123 A CA 1.805 53.830 52.037 -0.020 0.000 0.623 123 A CB -0.685 18.312 19.000 -0.005 0.000 0.818 123 A HN 0.333 nan 8.150 nan 0.000 0.443 124 V N -3.302 116.665 119.914 0.087 0.000 3.129 124 V HA -0.031 4.089 4.120 0.000 0.000 0.259 124 V C 2.010 178.188 176.094 0.140 0.000 1.116 124 V CA 1.820 64.228 62.300 0.179 0.000 1.127 124 V CB -0.668 31.214 31.823 0.098 0.000 0.742 124 V HN 0.314 nan 8.190 nan 0.000 0.474 125 S N 0.941 116.655 115.700 0.024 0.000 2.365 125 S HA -0.204 4.266 4.470 0.000 0.000 0.221 125 S C 2.093 176.664 174.600 -0.049 0.000 1.037 125 S CA 2.353 60.542 58.200 -0.019 0.000 1.060 125 S CB -0.440 62.725 63.200 -0.057 0.000 0.974 125 S HN 0.638 nan 8.310 nan 0.000 0.427 126 R N -0.183 120.224 120.500 -0.154 0.000 2.134 126 R HA -0.168 4.172 4.340 0.000 0.000 0.248 126 R C 2.120 178.285 176.300 -0.224 0.000 1.143 126 R CA 1.983 57.927 56.100 -0.260 0.000 0.957 126 R CB -0.687 29.328 30.300 -0.476 0.000 0.867 126 R HN 0.428 nan 8.270 nan 0.000 0.441 127 F N 0.213 120.152 119.950 -0.019 0.000 2.102 127 F HA -0.191 4.336 4.527 0.000 0.000 0.298 127 F C 2.622 178.417 175.800 -0.009 0.000 1.105 127 F CA 1.135 59.129 58.000 -0.010 0.000 1.239 127 F CB -0.237 38.764 39.000 0.001 0.000 0.991 127 F HN -0.030 nan 8.300 nan 0.000 0.474 128 M N -0.796 118.909 119.600 0.174 0.000 2.200 128 M HA -0.201 4.279 4.480 0.000 0.000 0.265 128 M C 2.243 178.556 176.300 0.022 0.000 1.066 128 M CA 1.544 56.906 55.300 0.103 0.000 1.127 128 M CB -0.431 32.228 32.600 0.098 0.000 1.379 128 M HN 0.189 nan 8.290 nan 0.000 0.420 129 M N -0.708 118.891 119.600 -0.001 0.000 2.117 129 M HA -0.210 4.270 4.480 0.000 0.000 0.262 129 M C 2.334 178.605 176.300 -0.050 0.000 1.065 129 M CA 1.631 56.912 55.300 -0.032 0.000 1.114 129 M CB -0.605 31.969 32.600 -0.044 0.000 1.361 129 M HN 0.245 nan 8.290 nan 0.000 0.408 130 R N 1.091 121.564 120.500 -0.045 0.000 2.073 130 R HA -0.197 4.143 4.340 0.000 0.000 0.234 130 R C 2.250 178.507 176.300 -0.072 0.000 1.134 130 R CA 2.010 58.083 56.100 -0.046 0.000 0.952 130 R CB -0.273 30.014 30.300 -0.022 0.000 0.850 130 R HN 0.585 nan 8.270 nan 0.000 0.433 131 Q N 0.148 119.888 119.800 -0.099 0.000 2.369 131 Q HA -0.076 4.265 4.340 0.000 0.000 0.206 131 Q C 0.104 175.839 176.000 -0.442 0.000 0.963 131 Q CA 0.702 56.352 55.803 -0.254 0.000 0.894 131 Q CB 0.092 28.675 28.738 -0.258 0.000 0.965 131 Q HN 0.240 nan 8.270 nan 0.000 0.475 132 R N 1.008 121.347 120.500 -0.268 0.000 3.532 132 R HA -0.150 4.190 4.340 0.000 0.000 0.284 132 R C -1.221 174.986 176.300 -0.156 0.000 1.140 132 R CA 1.051 57.042 56.100 -0.181 0.000 0.768 132 R CB -2.171 28.051 30.300 -0.130 0.000 1.252 132 R HN 0.837 nan 8.270 nan 0.000 0.454 133 H N -3.253 115.827 119.070 0.016 0.000 3.024 133 H HA 0.762 5.319 4.556 0.000 0.000 0.324 133 H C -0.126 175.210 175.328 0.014 0.000 1.347 133 H CA -0.640 55.415 56.048 0.012 0.000 1.182 133 H CB 1.220 30.988 29.762 0.010 0.000 1.889 133 H HN 0.273 nan 8.280 nan 0.000 0.528 134 G N 0.376 109.293 108.800 0.194 0.000 2.355 134 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 134 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 134 G C -1.883 173.041 174.900 0.040 0.000 1.507 134 G CA -1.270 43.895 45.100 0.108 0.000 0.823 134 G HN 0.552 nan 8.290 nan 0.000 0.569 135 R N 0.071 120.583 120.500 0.019 0.000 2.538 135 R HA 0.537 4.877 4.340 0.000 0.000 0.292 135 R C -0.947 175.352 176.300 -0.001 0.000 1.008 135 R CA -0.675 55.424 56.100 -0.001 0.000 0.896 135 R CB 1.742 32.040 30.300 -0.004 0.000 1.187 135 R HN 0.527 nan 8.270 nan 0.000 0.440 136 I N 2.597 123.155 120.570 -0.020 0.000 2.406 136 I HA 0.371 4.541 4.170 0.000 0.000 0.290 136 I C -0.032 176.061 176.117 -0.040 0.000 0.999 136 I CA -1.206 60.082 61.300 -0.020 0.000 1.124 136 I CB 2.274 40.261 38.000 -0.022 0.000 1.289 136 I HN 0.177 nan 8.210 nan 0.000 0.441 137 V N 6.429 126.336 119.914 -0.011 0.000 2.487 137 V HA 0.546 4.667 4.120 0.000 0.000 0.298 137 V C -0.972 175.127 176.094 0.009 0.000 1.028 137 V CA -0.360 61.935 62.300 -0.008 0.000 0.860 137 V CB 1.791 33.654 31.823 0.067 0.000 0.991 137 V HN 0.677 nan 8.190 nan 0.000 0.427 138 N N 6.732 125.426 118.700 -0.010 0.000 2.421 138 N HA 0.497 5.237 4.740 0.000 0.000 0.285 138 N C -0.713 174.807 175.510 0.018 0.000 1.027 138 N CA -0.452 52.597 53.050 -0.001 0.000 0.918 138 N CB 1.857 40.332 38.487 -0.020 0.000 1.152 138 N HN 0.601 nan 8.380 nan 0.000 0.485 139 I N 2.011 122.597 120.570 0.027 0.000 2.291 139 I HA 0.267 4.437 4.170 0.000 0.000 0.292 139 I C 1.073 177.197 176.117 0.012 0.000 1.064 139 I CA -0.522 60.801 61.300 0.039 0.000 1.269 139 I CB -0.268 37.765 38.000 0.055 0.000 1.418 139 I HN 0.458 nan 8.210 nan 0.000 0.485 140 A N 5.168 127.990 122.820 0.004 0.000 3.623 140 A HA 0.821 5.141 4.320 0.000 0.000 0.157 140 A C 0.236 177.807 177.584 -0.021 0.000 1.850 140 A CA -0.235 51.778 52.037 -0.040 0.000 1.186 140 A CB 0.793 19.769 19.000 -0.040 0.000 1.824 140 A HN 0.588 nan 8.150 nan 0.000 0.710 141 S N -3.265 112.418 115.700 -0.029 0.000 2.558 141 S HA 0.305 4.775 4.470 0.000 0.000 0.277 141 S C 0.124 174.727 174.600 0.005 0.000 1.143 141 S CA 0.063 58.278 58.200 0.025 0.000 0.865 141 S CB 1.129 64.389 63.200 0.101 0.000 1.102 141 S HN 1.030 nan 8.310 nan 0.000 0.454 142 V N 3.988 123.903 119.914 0.001 0.000 2.594 142 V HA -0.064 4.056 4.120 0.000 0.000 0.253 142 V C 2.226 178.313 176.094 -0.012 0.000 1.069 142 V CA 2.262 64.545 62.300 -0.028 0.000 1.082 142 V CB -0.190 31.581 31.823 -0.085 0.000 0.680 142 V HN 0.741 nan 8.190 nan 0.000 0.469 143 V N 0.529 120.460 119.914 0.028 0.000 2.594 143 V HA -0.175 3.945 4.120 0.000 0.000 0.253 143 V C 2.488 178.610 176.094 0.047 0.000 1.069 143 V CA 1.995 64.340 62.300 0.075 0.000 1.082 143 V CB -0.820 31.119 31.823 0.193 0.000 0.680 143 V HN 0.644 nan 8.190 nan 0.000 0.469 144 G N -0.843 107.958 108.800 0.001 0.000 2.470 144 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 144 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 144 G C 1.482 176.375 174.900 -0.011 0.000 1.121 144 G CA 1.227 46.309 45.100 -0.031 0.000 0.766 144 G HN 0.464 nan 8.290 nan 0.000 0.553 145 V N 0.849 120.761 119.914 -0.004 0.000 2.725 145 V HA -0.007 4.114 4.120 0.000 0.000 0.247 145 V C 2.821 178.920 176.094 0.008 0.000 1.058 145 V CA 2.104 64.404 62.300 -0.001 0.000 1.080 145 V CB 0.016 31.836 31.823 -0.005 0.000 0.713 145 V HN 0.576 nan 8.190 nan 0.000 0.465 146 T N -3.168 111.394 114.554 0.015 0.000 2.971 146 T HA 0.501 4.851 4.350 0.000 0.000 0.252 146 T C 1.078 175.800 174.700 0.038 0.000 1.022 146 T CA 0.556 62.670 62.100 0.022 0.000 0.980 146 T CB 0.747 69.626 68.868 0.018 0.000 1.044 146 T HN 1.093 nan 8.240 nan 0.000 0.501 147 G N 1.074 109.903 108.800 0.048 0.000 2.814 147 G HA2 0.095 4.055 3.960 0.000 0.000 0.677 147 G HA3 0.095 4.055 3.960 0.000 0.000 0.677 147 G C -0.897 174.054 174.900 0.085 0.000 1.429 147 G CA -0.418 44.721 45.100 0.066 0.000 0.868 147 G HN 0.811 nan 8.290 nan 0.000 0.553 148 N N 0.182 118.942 118.700 0.099 0.000 2.929 148 N HA 0.507 5.247 4.740 0.000 0.000 0.245 148 N C -1.315 174.257 175.510 0.103 0.000 1.081 148 N CA -0.703 52.416 53.050 0.114 0.000 1.048 148 N CB 1.731 40.310 38.487 0.153 0.000 1.629 148 N HN 0.175 nan 8.380 nan 0.000 0.598 149 P HA -0.057 nan 4.420 nan 0.000 0.217 149 P C 1.020 178.363 177.300 0.070 0.000 1.151 149 P CA 1.390 64.532 63.100 0.071 0.000 0.849 149 P CB 0.169 31.904 31.700 0.058 0.000 0.787 150 G N -1.512 107.329 108.800 0.069 0.000 2.985 150 G HA2 -0.078 3.882 3.960 0.000 0.000 0.209 150 G HA3 -0.078 3.882 3.960 0.000 0.000 0.209 150 G C 0.695 175.640 174.900 0.076 0.000 1.165 150 G CA 0.067 45.201 45.100 0.057 0.000 0.776 150 G HN 0.343 nan 8.290 nan 0.000 0.541 151 Q N -0.300 119.565 119.800 0.108 0.000 2.227 151 Q HA 0.409 4.749 4.340 0.000 0.000 0.332 151 Q C 1.507 177.616 176.000 0.182 0.000 0.878 151 Q CA -0.124 55.767 55.803 0.146 0.000 1.120 151 Q CB 1.278 30.120 28.738 0.174 0.000 1.315 151 Q HN 0.236 nan 8.270 nan 0.000 0.414 152 A N 1.946 124.877 122.820 0.186 0.000 1.892 152 A HA -0.309 4.011 4.320 0.000 0.000 0.218 152 A C 1.931 179.687 177.584 0.287 0.000 1.188 152 A CA 2.478 54.660 52.037 0.243 0.000 0.631 152 A CB -0.470 18.691 19.000 0.269 0.000 0.822 152 A HN 0.624 nan 8.150 nan 0.000 0.447 153 N N -1.392 117.461 118.700 0.254 0.000 2.084 153 N HA -0.214 4.526 4.740 0.000 0.000 0.190 153 N C 1.647 177.081 175.510 -0.127 0.000 1.030 153 N CA 2.061 55.061 53.050 -0.083 0.000 0.849 153 N CB -0.951 37.503 38.487 -0.055 0.000 1.012 153 N HN 0.556 nan 8.380 nan 0.000 0.423 154 Y N 1.149 121.400 120.300 -0.081 0.000 2.200 154 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 154 Y C 2.352 178.228 175.900 -0.041 0.000 1.137 154 Y CA 0.969 59.030 58.100 -0.065 0.000 1.163 154 Y CB -0.262 38.188 38.460 -0.015 0.000 0.988 154 Y HN -0.076 nan 8.280 nan 0.000 0.518 155 V N 0.185 120.140 119.914 0.068 0.000 2.295 155 V HA -0.342 3.778 4.120 0.000 0.000 0.246 155 V C 2.640 178.704 176.094 -0.050 0.000 1.049 155 V CA 1.874 64.181 62.300 0.011 0.000 1.024 155 V CB -1.530 30.349 31.823 0.093 0.000 0.648 155 V HN 0.536 nan 8.190 nan 0.000 0.447 156 A N -0.079 122.730 122.820 -0.019 0.000 1.883 156 A HA -0.174 4.146 4.320 0.000 0.000 0.217 156 A C 2.425 179.935 177.584 -0.125 0.000 1.186 156 A CA 2.339 54.364 52.037 -0.021 0.000 0.624 156 A CB -0.868 18.179 19.000 0.078 0.000 0.822 156 A HN 0.589 nan 8.150 nan 0.000 0.444 157 A N -0.550 122.131 122.820 -0.232 0.000 1.877 157 A HA -0.139 4.181 4.320 0.000 0.000 0.216 157 A C 2.077 179.525 177.584 -0.227 0.000 1.186 157 A CA 1.893 53.780 52.037 -0.251 0.000 0.620 157 A CB -0.330 18.491 19.000 -0.297 0.000 0.822 157 A HN 0.341 nan 8.150 nan 0.000 0.443 158 K N -0.047 120.170 120.400 -0.305 0.000 2.103 158 K HA 0.111 4.431 4.320 0.000 0.000 0.204 158 K C 2.204 178.718 176.600 -0.144 0.000 1.052 158 K CA 1.218 57.345 56.287 -0.267 0.000 0.945 158 K CB -0.949 31.320 32.500 -0.385 0.000 0.722 158 K HN 0.437 nan 8.250 nan 0.000 0.443 159 A N 1.157 123.911 122.820 -0.110 0.000 1.902 159 A HA -0.077 4.243 4.320 0.000 0.000 0.217 159 A C 2.485 180.037 177.584 -0.053 0.000 1.181 159 A CA 2.091 54.093 52.037 -0.059 0.000 0.623 159 A CB -1.202 17.781 19.000 -0.029 0.000 0.818 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 G N -0.448 108.315 108.800 -0.062 0.000 2.476 160 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 160 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 160 G C 1.520 176.390 174.900 -0.049 0.000 1.164 160 G CA 1.345 46.414 45.100 -0.051 0.000 0.768 160 G HN 0.337 nan 8.290 nan 0.000 0.560 161 V N 1.068 120.943 119.914 -0.065 0.000 2.407 161 V HA -0.163 3.958 4.120 0.000 0.000 0.248 161 V C 2.786 178.855 176.094 -0.042 0.000 1.055 161 V CA 1.579 63.848 62.300 -0.051 0.000 1.049 161 V CB -0.342 31.440 31.823 -0.069 0.000 0.662 161 V HN 0.414 nan 8.190 nan 0.000 0.455 162 I N 0.541 121.083 120.570 -0.047 0.000 2.286 162 I HA -0.153 4.017 4.170 0.000 0.000 0.248 162 I C 2.530 178.627 176.117 -0.034 0.000 1.115 162 I CA 1.644 62.920 61.300 -0.039 0.000 1.392 162 I CB -0.793 37.186 38.000 -0.035 0.000 1.065 162 I HN 0.408 nan 8.210 nan 0.000 0.418 163 G N 0.777 109.559 108.800 -0.029 0.000 2.402 163 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 163 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 163 G C 1.611 176.499 174.900 -0.019 0.000 1.162 163 G CA 0.274 45.360 45.100 -0.023 0.000 0.777 163 G HN 0.219 nan 8.290 nan 0.000 0.539 164 L N 1.230 122.443 121.223 -0.016 0.000 2.083 164 L HA 0.002 4.342 4.340 0.000 0.000 0.209 164 L C 2.863 179.730 176.870 -0.005 0.000 1.083 164 L CA 2.287 57.128 54.840 0.001 0.000 0.752 164 L CB -1.013 41.056 42.059 0.017 0.000 0.899 164 L HN 0.173 nan 8.230 nan 0.000 0.433 165 T N -0.402 114.139 114.554 -0.023 0.000 2.720 165 T HA -0.231 4.119 4.350 0.000 0.000 0.268 165 T C 1.879 176.550 174.700 -0.048 0.000 1.037 165 T CA 1.923 63.998 62.100 -0.042 0.000 1.144 165 T CB -0.123 68.709 68.868 -0.060 0.000 0.864 165 T HN 0.383 nan 8.240 nan 0.000 0.444 166 K N 0.294 120.669 120.400 -0.041 0.000 2.062 166 K HA -0.001 4.319 4.320 0.000 0.000 0.205 166 K C 2.656 179.238 176.600 -0.031 0.000 1.051 166 K CA 1.236 57.498 56.287 -0.042 0.000 0.941 166 K CB -0.275 32.204 32.500 -0.035 0.000 0.719 166 K HN 0.178 nan 8.250 nan 0.000 0.440 167 T N 0.892 115.435 114.554 -0.019 0.000 2.720 167 T HA -0.124 4.226 4.350 0.000 0.000 0.268 167 T C 2.048 176.744 174.700 -0.007 0.000 1.037 167 T CA 1.658 63.753 62.100 -0.009 0.000 1.144 167 T CB -0.173 68.697 68.868 0.004 0.000 0.864 167 T HN 0.142 nan 8.240 nan 0.000 0.444 168 S N 1.377 117.073 115.700 -0.007 0.000 2.355 168 S HA -0.020 4.451 4.470 0.000 0.000 0.222 168 S C 2.611 177.196 174.600 -0.025 0.000 1.031 168 S CA 0.927 59.122 58.200 -0.009 0.000 0.993 168 S CB -0.641 62.554 63.200 -0.008 0.000 0.859 168 S HN 0.588 nan 8.310 nan 0.000 0.453 169 A N 1.898 124.693 122.820 -0.041 0.000 1.892 169 A HA -0.212 4.108 4.320 0.000 0.000 0.218 169 A C 2.065 179.623 177.584 -0.045 0.000 1.188 169 A CA 1.807 53.810 52.037 -0.056 0.000 0.631 169 A CB -0.499 18.454 19.000 -0.077 0.000 0.822 169 A HN 0.473 nan 8.150 nan 0.000 0.447 170 K N -0.737 119.641 120.400 -0.036 0.000 2.103 170 K HA -0.078 4.242 4.320 0.000 0.000 0.204 170 K C 1.948 178.536 176.600 -0.020 0.000 1.052 170 K CA 1.351 57.620 56.287 -0.029 0.000 0.945 170 K CB -0.107 32.378 32.500 -0.025 0.000 0.722 170 K HN 0.602 nan 8.250 nan 0.000 0.443 171 E N 0.093 120.284 120.200 -0.015 0.000 2.216 171 E HA -0.088 4.263 4.350 0.000 0.000 0.192 171 E C 1.036 177.628 176.600 -0.013 0.000 0.988 171 E CA 0.610 57.004 56.400 -0.010 0.000 0.834 171 E CB 0.292 29.990 29.700 -0.003 0.000 0.772 171 E HN 0.061 nan 8.360 nan 0.000 0.479 172 L N -0.412 120.802 121.223 -0.016 0.000 2.640 172 L HA 0.231 4.571 4.340 0.000 0.000 0.230 172 L C 1.835 178.698 176.870 -0.013 0.000 1.123 172 L CA 0.314 55.146 54.840 -0.014 0.000 0.900 172 L CB -0.321 41.730 42.059 -0.014 0.000 1.146 172 L HN -0.036 nan 8.230 nan 0.000 0.484 173 A N 0.020 122.830 122.820 -0.017 0.000 1.908 173 A HA -0.219 4.101 4.320 0.000 0.000 0.218 173 A C 2.395 179.978 177.584 -0.003 0.000 1.181 173 A CA 2.049 54.077 52.037 -0.015 0.000 0.627 173 A CB -0.576 18.409 19.000 -0.024 0.000 0.818 173 A HN 0.512 nan 8.150 nan 0.000 0.445 174 S N -1.152 114.546 115.700 -0.004 0.000 2.474 174 S HA -0.016 4.454 4.470 0.000 0.000 0.235 174 S C 1.332 175.932 174.600 -0.001 0.000 0.997 174 S CA 0.569 58.769 58.200 0.000 0.000 0.949 174 S CB -0.117 63.081 63.200 -0.004 0.000 0.766 174 S HN 0.432 nan 8.310 nan 0.000 0.517 175 R N 1.684 122.182 120.500 -0.003 0.000 2.586 175 R HA 0.283 4.623 4.340 0.000 0.000 0.306 175 R C -0.438 175.867 176.300 0.009 0.000 1.079 175 R CA -0.008 56.088 56.100 -0.007 0.000 1.083 175 R CB -1.525 28.766 30.300 -0.015 0.000 1.306 175 R HN 0.621 nan 8.270 nan 0.000 0.567 176 N N 0.553 119.265 118.700 0.020 0.000 2.716 176 N HA -0.215 4.525 4.740 0.000 0.000 0.250 176 N C -0.816 174.724 175.510 0.050 0.000 1.033 176 N CA 0.520 53.595 53.050 0.041 0.000 0.727 176 N CB -1.234 37.289 38.487 0.060 0.000 0.950 176 N HN 0.326 nan 8.380 nan 0.000 0.541 177 I N 0.290 120.877 120.570 0.027 0.000 2.354 177 I HA 0.274 4.444 4.170 0.000 0.000 0.292 177 I C 0.762 176.874 176.117 -0.008 0.000 0.989 177 I CA -0.711 60.602 61.300 0.021 0.000 1.188 177 I CB 1.466 39.477 38.000 0.017 0.000 1.342 177 I HN 0.099 nan 8.210 nan 0.000 0.457 178 T N 3.333 117.875 114.554 -0.021 0.000 2.902 178 T HA 0.757 5.107 4.350 0.000 0.000 0.283 178 T C -0.515 174.134 174.700 -0.084 0.000 1.009 178 T CA -0.691 61.372 62.100 -0.062 0.000 1.051 178 T CB 1.761 70.584 68.868 -0.075 0.000 0.999 178 T HN 0.237 nan 8.240 nan 0.000 0.474 179 V N 3.690 123.533 119.914 -0.119 0.000 2.569 179 V HA 0.571 4.692 4.120 0.000 0.000 0.301 179 V C -0.701 175.267 176.094 -0.209 0.000 1.044 179 V CA -0.899 61.322 62.300 -0.131 0.000 0.874 179 V CB 1.450 33.223 31.823 -0.083 0.000 1.002 179 V HN 0.983 nan 8.190 nan 0.000 0.424 180 N N 2.077 120.603 118.700 -0.290 0.000 2.455 180 N HA 0.843 5.583 4.740 0.000 0.000 0.278 180 N C -0.870 174.462 175.510 -0.297 0.000 1.291 180 N CA -0.465 52.315 53.050 -0.450 0.000 0.780 180 N CB 2.843 40.680 38.487 -1.083 0.000 1.520 180 N HN 0.778 nan 8.380 nan 0.000 0.486 181 A N 0.873 123.559 122.820 -0.224 0.000 2.365 181 A HA 0.749 5.069 4.320 0.000 0.000 0.318 181 A C -0.729 176.894 177.584 0.065 0.000 1.091 181 A CA -0.509 51.492 52.037 -0.060 0.000 0.763 181 A CB 0.666 19.640 19.000 -0.042 0.000 1.248 181 A HN 0.576 nan 8.150 nan 0.000 0.442 182 I N 1.613 122.256 120.570 0.122 0.000 2.354 182 I HA 0.516 4.687 4.170 0.000 0.000 0.292 182 I C 0.529 176.698 176.117 0.088 0.000 0.989 182 I CA -0.110 61.288 61.300 0.164 0.000 1.188 182 I CB 2.059 40.175 38.000 0.193 0.000 1.342 182 I HN 0.691 nan 8.210 nan 0.000 0.457 183 A N 8.423 131.287 122.820 0.073 0.000 2.394 183 A HA 0.675 4.995 4.320 0.000 0.000 0.333 183 A C -2.585 175.021 177.584 0.037 0.000 1.397 183 A CA -1.581 50.480 52.037 0.040 0.000 0.884 183 A CB -0.250 18.763 19.000 0.021 0.000 1.147 183 A HN 0.323 nan 8.150 nan 0.000 0.505 184 P HA 0.254 nan 4.420 nan 0.000 0.271 184 P C 0.901 178.207 177.300 0.010 0.000 1.218 184 P CA 0.296 63.424 63.100 0.046 0.000 0.780 184 P CB 1.206 32.953 31.700 0.078 0.000 0.901 185 G N 1.182 109.967 108.800 -0.024 0.000 3.137 185 G HA2 0.276 4.236 3.960 0.000 0.000 0.163 185 G HA3 0.276 4.236 3.960 0.000 0.000 0.163 185 G C -0.886 173.991 174.900 -0.037 0.000 1.602 185 G CA -0.222 44.778 45.100 -0.166 0.000 1.067 185 G HN 0.317 nan 8.290 nan 0.000 0.568 186 F N 1.297 121.336 119.950 0.147 0.000 2.375 186 F HA 0.456 4.983 4.527 0.000 0.000 0.362 186 F C 0.092 175.999 175.800 0.178 0.000 1.129 186 F CA -1.388 56.711 58.000 0.165 0.000 1.154 186 F CB 0.780 39.974 39.000 0.324 0.000 1.205 186 F HN -0.133 nan 8.300 nan 0.000 0.513 187 I N 2.878 123.599 120.570 0.252 0.000 2.404 187 I HA 0.316 4.487 4.170 0.000 0.000 0.293 187 I C 1.251 177.398 176.117 0.051 0.000 0.992 187 I CA -0.665 60.727 61.300 0.153 0.000 1.149 187 I CB 1.078 39.144 38.000 0.109 0.000 1.315 187 I HN 0.599 nan 8.210 nan 0.000 0.446 188 A N 5.142 127.994 122.820 0.053 0.000 1.873 188 A HA -0.243 4.077 4.320 0.000 0.000 0.218 188 A C 2.208 179.764 177.584 -0.047 0.000 1.193 188 A CA 2.927 54.948 52.037 -0.026 0.000 0.629 188 A CB -1.030 17.994 19.000 0.041 0.000 0.826 188 A HN 0.841 nan 8.150 nan 0.000 0.447 189 T N -2.207 112.343 114.554 -0.007 0.000 2.720 189 T HA -0.162 4.189 4.350 0.000 0.000 0.268 189 T C 0.910 175.596 174.700 -0.023 0.000 1.037 189 T CA 1.806 63.900 62.100 -0.010 0.000 1.144 189 T CB -0.568 68.306 68.868 0.009 0.000 0.864 189 T HN 0.363 nan 8.240 nan 0.000 0.444 190 D N 0.695 121.085 120.400 -0.016 0.000 2.370 190 D HA 0.310 4.951 4.640 0.000 0.000 0.230 190 D C 0.188 176.450 176.300 -0.065 0.000 1.143 190 D CA 0.203 54.190 54.000 -0.021 0.000 0.834 190 D CB -0.167 40.643 40.800 0.018 0.000 0.944 190 D HN 0.483 nan 8.370 nan 0.000 0.504 191 M N -0.505 119.028 119.600 -0.111 0.000 3.075 191 M HA 0.133 4.613 4.480 0.000 0.000 0.340 191 M C 1.055 177.263 176.300 -0.154 0.000 1.329 191 M CA -0.097 55.096 55.300 -0.178 0.000 0.778 191 M CB 0.956 33.366 32.600 -0.317 0.000 1.389 191 M HN -0.214 nan 8.290 nan 0.000 0.499 192 T N -0.306 114.186 114.554 -0.104 0.000 2.684 192 T HA -0.150 4.200 4.350 0.000 0.000 0.267 192 T C 1.082 175.731 174.700 -0.085 0.000 1.036 192 T CA 1.840 63.891 62.100 -0.081 0.000 1.148 192 T CB -0.014 68.821 68.868 -0.055 0.000 0.863 192 T HN 0.418 nan 8.240 nan 0.000 0.436 193 D N 0.879 121.225 120.400 -0.090 0.000 2.083 193 D HA -0.022 4.618 4.640 0.000 0.000 0.199 193 D C 0.873 177.112 176.300 -0.101 0.000 0.980 193 D CA 0.517 54.467 54.000 -0.084 0.000 0.851 193 D CB -0.678 40.074 40.800 -0.080 0.000 0.997 193 D HN 0.041 nan 8.370 nan 0.000 0.449 194 V N 2.684 122.518 119.914 -0.132 0.000 3.147 194 V HA -0.170 3.950 4.120 0.000 0.000 0.231 194 V C 1.244 177.258 176.094 -0.132 0.000 0.962 194 V CA 0.349 62.559 62.300 -0.151 0.000 1.141 194 V CB -0.689 30.997 31.823 -0.229 0.000 0.867 194 V HN 0.276 nan 8.190 nan 0.000 0.497 195 L N 1.072 122.242 121.223 -0.089 0.000 2.556 195 L HA 0.234 4.574 4.340 0.000 0.000 0.226 195 L C 1.112 177.954 176.870 -0.047 0.000 1.089 195 L CA 0.575 55.376 54.840 -0.065 0.000 0.864 195 L CB -0.080 41.950 42.059 -0.050 0.000 1.067 195 L HN 0.595 nan 8.230 nan 0.000 0.477 196 D N 1.056 121.428 120.400 -0.048 0.000 2.402 196 D HA -0.090 4.550 4.640 0.000 0.000 0.268 196 D C 1.078 177.363 176.300 -0.026 0.000 1.294 196 D CA 0.514 54.495 54.000 -0.033 0.000 0.945 196 D CB 0.659 41.440 40.800 -0.033 0.000 1.112 196 D HN 0.163 nan 8.370 nan 0.000 0.517 197 E N 2.249 122.443 120.200 -0.010 0.000 2.511 197 E HA -0.051 4.299 4.350 0.000 0.000 0.196 197 E C 0.998 177.607 176.600 0.015 0.000 1.066 197 E CA 0.091 56.495 56.400 0.008 0.000 0.871 197 E CB 0.258 29.965 29.700 0.012 0.000 0.863 197 E HN 0.429 nan 8.360 nan 0.000 0.520 198 N N 0.359 119.062 118.700 0.005 0.000 2.305 198 N HA -0.006 4.734 4.740 0.000 0.000 0.179 198 N C 1.752 177.267 175.510 0.008 0.000 1.019 198 N CA 0.710 53.765 53.050 0.008 0.000 0.869 198 N CB 0.088 38.577 38.487 0.003 0.000 1.000 198 N HN 0.175 nan 8.380 nan 0.000 0.431 199 I N 1.407 121.973 120.570 -0.007 0.000 2.286 199 I HA -0.219 3.951 4.170 0.000 0.000 0.248 199 I C 2.457 178.565 176.117 -0.016 0.000 1.115 199 I CA 1.048 62.336 61.300 -0.020 0.000 1.392 199 I CB -0.049 37.922 38.000 -0.047 0.000 1.065 199 I HN 0.105 nan 8.210 nan 0.000 0.418 200 K N 1.108 121.509 120.400 0.002 0.000 2.025 200 K HA -0.134 4.186 4.320 0.000 0.000 0.207 200 K C 2.237 178.933 176.600 0.160 0.000 1.049 200 K CA 1.356 57.689 56.287 0.077 0.000 0.933 200 K CB -0.126 32.416 32.500 0.070 0.000 0.714 200 K HN 0.265 nan 8.250 nan 0.000 0.438 201 A N 1.281 124.154 122.820 0.088 0.000 2.024 201 A HA -0.169 4.151 4.320 0.000 0.000 0.220 201 A C 1.814 179.426 177.584 0.048 0.000 1.164 201 A CA 1.522 53.595 52.037 0.060 0.000 0.643 201 A CB -0.289 18.732 19.000 0.035 0.000 0.806 201 A HN 0.321 nan 8.150 nan 0.000 0.451 202 E N -0.759 119.472 120.200 0.053 0.000 2.122 202 E HA -0.013 4.337 4.350 0.000 0.000 0.190 202 E C 2.036 178.690 176.600 0.090 0.000 0.977 202 E CA 0.742 57.174 56.400 0.054 0.000 0.820 202 E CB -0.329 29.396 29.700 0.043 0.000 0.770 202 E HN 0.713 nan 8.360 nan 0.000 0.462 203 M N 0.341 120.009 119.600 0.113 0.000 2.149 203 M HA -0.196 4.284 4.480 0.000 0.000 0.261 203 M C 2.234 178.684 176.300 0.250 0.000 1.064 203 M CA 1.069 56.498 55.300 0.215 0.000 1.102 203 M CB -0.200 32.432 32.600 0.054 0.000 1.369 203 M HN 0.051 nan 8.290 nan 0.000 0.408 204 L N 0.338 121.618 121.223 0.094 0.000 2.093 204 L HA -0.138 4.202 4.340 0.000 0.000 0.208 204 L C 2.173 179.012 176.870 -0.051 0.000 1.085 204 L CA 1.802 56.565 54.840 -0.128 0.000 0.755 204 L CB -0.506 41.407 42.059 -0.243 0.000 0.904 204 L HN 0.153 nan 8.230 nan 0.000 0.435 205 K N -1.099 119.303 120.400 0.003 0.000 2.152 205 K HA -0.155 4.165 4.320 0.000 0.000 0.206 205 K C 1.746 178.361 176.600 0.025 0.000 1.048 205 K CA 0.912 57.205 56.287 0.009 0.000 0.933 205 K CB -0.219 32.294 32.500 0.022 0.000 0.721 205 K HN 0.191 nan 8.250 nan 0.000 0.447 206 L N 0.693 121.955 121.223 0.065 0.000 2.465 206 L HA 0.014 4.354 4.340 0.000 0.000 0.224 206 L C 0.743 177.634 176.870 0.035 0.000 1.145 206 L CA 1.107 55.990 54.840 0.071 0.000 0.834 206 L CB -0.216 41.927 42.059 0.141 0.000 0.944 206 L HN 0.060 nan 8.230 nan 0.000 0.451 207 I N -0.033 120.547 120.570 0.017 0.000 2.328 207 I HA 0.173 4.343 4.170 0.000 0.000 0.287 207 I C -1.310 174.788 176.117 -0.033 0.000 1.012 207 I CA -1.590 59.701 61.300 -0.015 0.000 1.195 207 I CB 1.421 39.404 38.000 -0.029 0.000 1.350 207 I HN -0.122 nan 8.210 nan 0.000 0.464 208 P HA -0.200 nan 4.420 nan 0.000 0.216 208 P C 1.496 178.775 177.300 -0.034 0.000 1.150 208 P CA 1.051 64.135 63.100 -0.027 0.000 0.837 208 P CB 0.293 31.980 31.700 -0.021 0.000 0.786 209 A N 0.151 122.948 122.820 -0.038 0.000 2.070 209 A HA 0.162 4.482 4.320 0.000 0.000 0.220 209 A C 1.510 179.058 177.584 -0.061 0.000 1.159 209 A CA 1.413 53.425 52.037 -0.042 0.000 0.656 209 A CB -1.405 17.574 19.000 -0.035 0.000 0.800 209 A HN 0.210 nan 8.150 nan 0.000 0.453 210 A N -1.881 120.889 122.820 -0.083 0.000 2.905 210 A HA -0.161 4.159 4.320 0.000 0.000 0.260 210 A C 0.257 177.738 177.584 -0.172 0.000 1.398 210 A CA 1.515 53.484 52.037 -0.113 0.000 0.840 210 A CB -2.450 16.505 19.000 -0.075 0.000 1.059 210 A HN 1.734 nan 8.150 nan 0.000 0.647 211 Q N -1.972 117.701 119.800 -0.211 0.000 2.527 211 Q HA 0.750 5.091 4.340 0.000 0.000 0.280 211 Q C -0.616 175.236 176.000 -0.247 0.000 0.977 211 Q CA -1.080 54.573 55.803 -0.251 0.000 0.837 211 Q CB 0.877 29.559 28.738 -0.094 0.000 1.454 211 Q HN 0.520 nan 8.270 nan 0.000 0.387 212 F N 0.708 120.695 119.950 0.062 0.000 2.410 212 F HA 0.577 5.104 4.527 0.000 0.000 0.334 212 F C 1.403 177.239 175.800 0.061 0.000 1.134 212 F CA 0.476 58.528 58.000 0.086 0.000 1.227 212 F CB 0.908 39.958 39.000 0.084 0.000 1.194 212 F HN 0.764 nan 8.300 nan 0.000 0.571 213 G N 0.570 109.537 108.800 0.278 0.000 2.588 213 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 213 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 213 G C -1.121 173.860 174.900 0.134 0.000 1.236 213 G CA -0.604 44.588 45.100 0.154 0.000 0.969 213 G HN 0.721 nan 8.290 nan 0.000 0.504 214 E N -1.467 118.784 120.200 0.085 0.000 2.299 214 E HA 0.591 4.942 4.350 0.000 0.000 0.265 214 E C 0.813 177.444 176.600 0.053 0.000 0.911 214 E CA -0.480 55.959 56.400 0.065 0.000 0.789 214 E CB 1.811 31.541 29.700 0.050 0.000 1.246 214 E HN 0.392 nan 8.360 nan 0.000 0.427 215 A N 1.272 124.118 122.820 0.044 0.000 1.978 215 A HA -0.260 4.060 4.320 0.000 0.000 0.220 215 A C 2.080 179.685 177.584 0.035 0.000 1.170 215 A CA 1.986 54.047 52.037 0.040 0.000 0.636 215 A CB -0.673 18.346 19.000 0.033 0.000 0.810 215 A HN 0.644 nan 8.150 nan 0.000 0.448 216 Q N 0.371 120.188 119.800 0.028 0.000 2.226 216 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 216 Q C 1.217 177.227 176.000 0.017 0.000 0.975 216 Q CA 1.864 57.679 55.803 0.021 0.000 0.866 216 Q CB -0.360 28.388 28.738 0.016 0.000 0.915 216 Q HN 0.643 nan 8.270 nan 0.000 0.440 217 D N -0.475 119.937 120.400 0.021 0.000 2.144 217 D HA -0.140 4.500 4.640 0.000 0.000 0.199 217 D C 1.552 177.860 176.300 0.014 0.000 0.984 217 D CA 0.926 54.934 54.000 0.012 0.000 0.834 217 D CB 0.070 40.882 40.800 0.020 0.000 0.955 217 D HN 0.306 nan 8.370 nan 0.000 0.465 218 I N 1.164 121.753 120.570 0.031 0.000 2.333 218 I HA -0.102 4.068 4.170 0.000 0.000 0.246 218 I C 2.570 178.713 176.117 0.044 0.000 1.106 218 I CA 0.437 61.763 61.300 0.043 0.000 1.411 218 I CB -1.454 36.579 38.000 0.056 0.000 1.082 218 I HN -0.143 nan 8.210 nan 0.000 0.420 219 A N 1.373 124.216 122.820 0.038 0.000 1.892 219 A HA -0.301 4.020 4.320 0.000 0.000 0.218 219 A C 2.239 179.841 177.584 0.030 0.000 1.188 219 A CA 2.273 54.332 52.037 0.036 0.000 0.631 219 A CB -1.294 17.723 19.000 0.028 0.000 0.822 219 A HN 0.579 nan 8.150 nan 0.000 0.447 220 N N 0.118 118.827 118.700 0.013 0.000 2.060 220 N HA -0.220 4.520 4.740 0.000 0.000 0.195 220 N C 1.888 177.394 175.510 -0.008 0.000 1.028 220 N CA 1.777 54.825 53.050 -0.004 0.000 0.861 220 N CB -0.227 38.243 38.487 -0.028 0.000 1.029 220 N HN 0.427 nan 8.380 nan 0.000 0.428 221 A N 0.593 123.401 122.820 -0.019 0.000 1.897 221 A HA 0.016 4.336 4.320 0.000 0.000 0.215 221 A C 2.477 180.067 177.584 0.010 0.000 1.181 221 A CA 0.861 52.861 52.037 -0.062 0.000 0.620 221 A CB -0.593 18.375 19.000 -0.053 0.000 0.821 221 A HN 0.207 nan 8.150 nan 0.000 0.443 222 V N -0.178 119.790 119.914 0.091 0.000 2.295 222 V HA -0.238 3.882 4.120 0.000 0.000 0.246 222 V C 2.749 178.923 176.094 0.134 0.000 1.049 222 V CA 2.543 64.937 62.300 0.158 0.000 1.024 222 V CB -1.202 30.691 31.823 0.116 0.000 0.648 222 V HN 0.584 nan 8.190 nan 0.000 0.447 223 T N 0.040 114.647 114.554 0.088 0.000 2.788 223 T HA -0.202 4.148 4.350 0.000 0.000 0.268 223 T C 1.643 176.396 174.700 0.088 0.000 1.044 223 T CA 1.933 64.076 62.100 0.072 0.000 1.139 223 T CB -0.391 68.509 68.868 0.052 0.000 0.867 223 T HN 0.488 nan 8.240 nan 0.000 0.454 224 F N 1.029 120.930 119.950 -0.082 0.000 2.102 224 F HA -0.005 4.522 4.527 0.000 0.000 0.298 224 F C 1.734 177.506 175.800 -0.046 0.000 1.105 224 F CA 1.087 59.009 58.000 -0.130 0.000 1.239 224 F CB -0.630 38.199 39.000 -0.284 0.000 0.991 224 F HN 0.197 nan 8.300 nan 0.000 0.474 225 F N -0.005 119.887 119.950 -0.098 0.000 2.259 225 F HA -0.057 4.470 4.527 0.000 0.000 0.298 225 F C 2.513 178.222 175.800 -0.153 0.000 1.088 225 F CA 0.438 58.321 58.000 -0.195 0.000 1.358 225 F CB -0.582 38.399 39.000 -0.032 0.000 1.040 225 F HN 0.083 nan 8.300 nan 0.000 0.505 226 A N -0.229 122.653 122.820 0.103 0.000 2.121 226 A HA -0.073 4.247 4.320 0.000 0.000 0.218 226 A C 1.343 178.915 177.584 -0.020 0.000 1.154 226 A CA 0.830 52.887 52.037 0.034 0.000 0.679 226 A CB -0.816 18.205 19.000 0.035 0.000 0.795 226 A HN 0.302 nan 8.150 nan 0.000 0.458 227 S N -0.493 115.174 115.700 -0.055 0.000 2.617 227 S HA 0.247 4.717 4.470 0.000 0.000 0.269 227 S C 0.230 174.781 174.600 -0.082 0.000 1.292 227 S CA -0.198 57.961 58.200 -0.068 0.000 1.010 227 S CB 0.915 64.076 63.200 -0.066 0.000 0.944 227 S HN 0.257 nan 8.310 nan 0.000 0.536 228 D N 1.238 121.602 120.400 -0.059 0.000 2.221 228 D HA -0.089 4.551 4.640 0.000 0.000 0.204 228 D C 1.826 178.101 176.300 -0.043 0.000 0.982 228 D CA 1.389 55.361 54.000 -0.046 0.000 0.857 228 D CB -0.254 40.525 40.800 -0.036 0.000 0.934 228 D HN 0.654 nan 8.370 nan 0.000 0.475 229 Q N -0.026 119.740 119.800 -0.056 0.000 2.230 229 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 229 Q C 1.693 177.653 176.000 -0.066 0.000 0.963 229 Q CA 0.915 56.695 55.803 -0.038 0.000 0.866 229 Q CB -0.068 28.666 28.738 -0.007 0.000 0.931 229 Q HN 0.207 nan 8.270 nan 0.000 0.452 230 S N 0.441 116.031 115.700 -0.184 0.000 2.803 230 S HA 0.008 4.478 4.470 0.000 0.000 0.228 230 S C 1.261 175.832 174.600 -0.048 0.000 0.953 230 S CA -0.214 57.849 58.200 -0.229 0.000 0.983 230 S CB -0.251 62.579 63.200 -0.617 0.000 0.784 230 S HN 0.403 nan 8.310 nan 0.000 0.498 231 K N -0.256 120.146 120.400 0.004 0.000 2.211 231 K HA -0.182 4.139 4.320 0.000 0.000 0.204 231 K C 1.166 177.843 176.600 0.128 0.000 1.047 231 K CA 1.196 57.513 56.287 0.051 0.000 0.935 231 K CB -0.549 31.986 32.500 0.058 0.000 0.728 231 K HN 0.500 nan 8.250 nan 0.000 0.452 232 Y N 1.646 121.942 120.300 -0.007 0.000 2.493 232 Y HA 0.351 4.901 4.550 0.000 0.000 0.275 232 Y C -0.157 175.755 175.900 0.019 0.000 1.183 232 Y CA -1.218 56.886 58.100 0.008 0.000 1.258 232 Y CB 0.242 38.713 38.460 0.018 0.000 1.108 232 Y HN -0.069 nan 8.280 nan 0.000 0.521 233 I N 0.432 121.010 120.570 0.013 0.000 2.355 233 I HA 0.330 4.500 4.170 0.000 0.000 0.288 233 I C -0.025 176.028 176.117 -0.107 0.000 0.999 233 I CA -0.356 60.933 61.300 -0.018 0.000 1.163 233 I CB 1.651 39.739 38.000 0.147 0.000 1.316 233 I HN -0.144 nan 8.210 nan 0.000 0.454 234 T N 3.432 117.894 114.554 -0.153 0.000 2.923 234 T HA 0.551 4.901 4.350 0.000 0.000 0.311 234 T C 0.412 175.020 174.700 -0.153 0.000 1.183 234 T CA 0.307 62.306 62.100 -0.168 0.000 1.020 234 T CB 1.549 70.334 68.868 -0.139 0.000 1.165 234 T HN 0.967 nan 8.240 nan 0.000 0.482 235 G N 2.667 111.373 108.800 -0.157 0.000 2.153 235 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 235 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 235 G C -0.061 174.772 174.900 -0.111 0.000 0.994 235 G CA 0.220 45.248 45.100 -0.120 0.000 0.698 235 G HN 0.698 nan 8.290 nan 0.000 0.521 236 Q N 0.043 119.754 119.800 -0.149 0.000 2.226 236 Q HA 0.672 5.012 4.340 0.000 0.000 0.256 236 Q C -0.125 175.822 176.000 -0.089 0.000 0.962 236 Q CA -0.082 55.667 55.803 -0.090 0.000 0.887 236 Q CB 1.602 30.321 28.738 -0.031 0.000 1.282 236 Q HN 0.213 nan 8.270 nan 0.000 0.449 237 T N 1.839 116.391 114.554 -0.005 0.000 2.812 237 T HA 0.464 4.814 4.350 0.000 0.000 0.282 237 T C -0.819 173.945 174.700 0.107 0.000 0.990 237 T CA -0.528 61.592 62.100 0.033 0.000 0.960 237 T CB 0.799 69.674 68.868 0.012 0.000 0.948 237 T HN 0.266 nan 8.240 nan 0.000 0.438 238 L N 4.370 125.706 121.223 0.187 0.000 2.298 238 L HA 0.540 4.880 4.340 0.000 0.000 0.284 238 L C -0.697 176.240 176.870 0.112 0.000 1.013 238 L CA -0.639 54.312 54.840 0.186 0.000 0.824 238 L CB 0.890 43.127 42.059 0.297 0.000 1.221 238 L HN 0.419 nan 8.230 nan 0.000 0.418 239 N N 4.265 123.001 118.700 0.060 0.000 2.442 239 N HA 0.256 4.996 4.740 0.000 0.000 0.265 239 N C -0.898 174.622 175.510 0.016 0.000 1.138 239 N CA -0.154 52.912 53.050 0.027 0.000 0.956 239 N CB 1.569 40.058 38.487 0.003 0.000 1.067 239 N HN 0.363 nan 8.380 nan 0.000 0.474 240 V N 2.660 122.583 119.914 0.016 0.000 2.266 240 V HA 0.234 4.355 4.120 0.000 0.000 0.271 240 V C -0.074 176.021 176.094 0.001 0.000 1.032 240 V CA -0.516 61.788 62.300 0.007 0.000 0.806 240 V CB 0.575 32.408 31.823 0.017 0.000 1.052 240 V HN 0.743 nan 8.190 nan 0.000 0.449 241 D N 2.046 122.438 120.400 -0.014 0.000 2.583 241 D HA 0.143 4.784 4.640 0.000 0.000 0.282 241 D C 1.173 177.455 176.300 -0.030 0.000 1.485 241 D CA 0.390 54.369 54.000 -0.035 0.000 0.834 241 D CB 0.100 40.852 40.800 -0.080 0.000 1.258 241 D HN 0.702 nan 8.370 nan 0.000 0.470 242 G N 0.388 109.178 108.800 -0.017 0.000 2.168 242 G HA2 0.007 3.967 3.960 0.000 0.000 0.257 242 G HA3 0.007 3.967 3.960 0.000 0.000 0.257 242 G C 1.250 176.133 174.900 -0.027 0.000 0.997 242 G CA 0.814 45.903 45.100 -0.019 0.000 0.708 242 G HN 1.513 nan 8.290 nan 0.000 0.520 243 G N -1.384 107.398 108.800 -0.030 0.000 2.141 243 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 243 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 243 G C 0.980 175.860 174.900 -0.033 0.000 0.984 243 G CA 1.316 46.400 45.100 -0.028 0.000 0.660 243 G HN 1.333 nan 8.290 nan 0.000 0.525 244 M N -0.273 119.298 119.600 -0.049 0.000 2.132 244 M HA 0.182 4.662 4.480 0.000 0.000 0.263 244 M C 0.581 176.850 176.300 -0.053 0.000 1.065 244 M CA 1.780 57.043 55.300 -0.062 0.000 1.122 244 M CB 0.213 32.736 32.600 -0.128 0.000 1.365 244 M HN 0.126 nan 8.290 nan 0.000 0.411 245 V N 2.027 121.908 119.914 -0.055 0.000 2.326 245 V HA 0.370 4.490 4.120 0.000 0.000 0.281 245 V C -0.320 175.761 176.094 -0.022 0.000 1.015 245 V CA -0.388 61.890 62.300 -0.036 0.000 0.823 245 V CB 1.215 33.013 31.823 -0.042 0.000 1.009 245 V HN 0.360 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.592 119.600 -0.014 0.000 2.572 246 M HA 0.000 4.480 4.480 0.000 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411