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 3mfw_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYLN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.637 174.600 0.061 0.000 1.055 5 S CA 0.000 58.231 58.200 0.051 0.000 1.107 5 S CB 0.000 63.224 63.200 0.040 0.000 0.593 6 R N 1.164 121.711 120.500 0.077 0.000 2.508 6 R HA 0.429 4.769 4.340 0.001 0.000 0.283 6 R C -1.366 174.963 176.300 0.049 0.000 1.120 6 R CA -0.354 55.797 56.100 0.085 0.000 0.958 6 R CB 1.843 32.236 30.300 0.154 0.000 1.215 6 R HN 0.674 nan 8.270 nan 0.000 0.427 7 T N 4.028 118.599 114.554 0.029 0.000 2.901 7 T HA 0.348 4.698 4.350 0.001 0.000 0.301 7 T C 0.306 174.995 174.700 -0.018 0.000 1.012 7 T CA -0.242 61.859 62.100 0.002 0.000 1.135 7 T CB 0.454 69.336 68.868 0.024 0.000 0.936 7 T HN 0.181 nan 8.240 nan 0.000 0.539 8 I N 1.820 122.342 120.570 -0.080 0.000 2.569 8 I HA 0.578 4.749 4.170 0.001 0.000 0.296 8 I C 0.598 176.702 176.117 -0.022 0.000 1.028 8 I CA -1.331 59.888 61.300 -0.136 0.000 1.082 8 I CB 1.452 39.219 38.000 -0.389 0.000 1.264 8 I HN 0.822 nan 8.210 nan 0.000 0.429 9 G N 6.149 114.960 108.800 0.019 0.000 2.605 9 G HA2 0.591 4.551 3.960 0.001 0.000 0.304 9 G HA3 0.591 4.551 3.960 0.001 0.000 0.304 9 G C -0.540 174.412 174.900 0.087 0.000 1.333 9 G CA -0.266 44.936 45.100 0.169 0.000 0.973 9 G HN 0.285 nan 8.290 nan 0.000 0.507 10 I N 2.667 123.322 120.570 0.141 0.000 2.474 10 I HA 0.349 4.519 4.170 0.001 0.000 0.287 10 I C 0.188 176.372 176.117 0.112 0.000 1.048 10 I CA -1.012 60.331 61.300 0.072 0.000 1.383 10 I CB 1.020 39.041 38.000 0.034 0.000 1.412 10 I HN 0.290 nan 8.210 nan 0.000 0.531 11 I N 4.794 125.396 120.570 0.053 0.000 2.439 11 I HA 0.382 4.552 4.170 0.001 0.000 0.285 11 I C 0.603 176.751 176.117 0.052 0.000 1.021 11 I CA -0.457 60.871 61.300 0.047 0.000 1.091 11 I CB 1.908 39.910 38.000 0.004 0.000 1.242 11 I HN 0.639 nan 8.210 nan 0.000 0.439 12 G N 4.387 113.214 108.800 0.045 0.000 2.390 12 G HA2 0.568 4.528 3.960 0.001 0.000 0.270 12 G HA3 0.568 4.528 3.960 0.001 0.000 0.270 12 G C -0.234 174.718 174.900 0.087 0.000 1.211 12 G CA -0.328 44.807 45.100 0.059 0.000 0.842 12 G HN 0.746 nan 8.290 nan 0.000 0.519 13 A N 4.589 127.517 122.820 0.181 0.000 2.978 13 A HA 0.625 4.945 4.320 0.001 0.000 0.341 13 A C -2.353 175.508 177.584 0.462 0.000 1.105 13 A CA -1.316 50.953 52.037 0.385 0.000 0.819 13 A CB 1.215 20.433 19.000 0.365 0.000 1.080 13 A HN 0.467 nan 8.150 nan 0.000 0.476 14 P HA 0.282 nan 4.420 nan 0.000 0.252 14 P C -1.081 176.510 177.300 0.485 0.000 1.727 14 P CA 0.282 63.595 63.100 0.355 0.000 1.134 14 P CB -0.443 31.397 31.700 0.234 0.000 1.876 15 F N 2.560 122.601 119.950 0.151 0.000 2.561 15 F HA 0.366 4.894 4.527 0.001 0.000 0.313 15 F C 0.675 176.457 175.800 -0.030 0.000 1.126 15 F CA -0.446 57.534 58.000 -0.033 0.000 0.918 15 F CB 2.202 40.969 39.000 -0.389 0.000 1.199 15 F HN 0.096 nan 8.300 nan 0.000 0.444 16 S N 2.722 117.971 115.700 -0.753 0.000 2.649 16 S HA 0.184 4.655 4.470 0.001 0.000 0.246 16 S C 0.921 175.130 174.600 -0.651 0.000 1.057 16 S CA -0.288 57.611 58.200 -0.502 0.000 1.051 16 S CB -0.089 62.941 63.200 -0.285 0.000 1.018 16 S HN 0.674 nan 8.310 nan 0.000 0.569 17 K N 1.372 121.047 120.400 -1.207 0.000 2.589 17 K HA 0.134 4.454 4.320 0.001 0.000 0.192 17 K C 1.560 178.040 176.600 -0.201 0.000 1.029 17 K CA 0.513 56.445 56.287 -0.591 0.000 1.031 17 K CB -0.310 31.909 32.500 -0.468 0.000 0.821 17 K HN 0.558 nan 8.250 nan 0.000 0.502 18 G N 1.335 110.079 108.800 -0.094 0.000 2.848 18 G HA2 -0.126 3.834 3.960 0.001 0.000 0.208 18 G HA3 -0.126 3.834 3.960 0.001 0.000 0.208 18 G C 0.297 175.111 174.900 -0.143 0.000 1.152 18 G CA 0.344 45.494 45.100 0.083 0.000 0.789 18 G HN 0.334 nan 8.290 nan 0.000 0.531 19 Q N -2.223 117.406 119.800 -0.286 0.000 2.685 19 Q HA 0.493 4.833 4.340 0.001 0.000 0.301 19 Q C -2.810 173.048 176.000 -0.237 0.000 0.924 19 Q CA -1.433 54.112 55.803 -0.430 0.000 0.755 19 Q CB 1.081 29.229 28.738 -0.983 0.000 1.470 19 Q HN -0.089 nan 8.270 nan 0.000 0.434 20 P HA 0.154 nan 4.420 nan 0.000 0.230 20 P C -0.613 176.633 177.300 -0.090 0.000 1.168 20 P CA 0.393 63.431 63.100 -0.103 0.000 0.793 20 P CB 0.417 32.081 31.700 -0.060 0.000 0.851 21 R N 0.524 120.972 120.500 -0.087 0.000 2.254 21 R HA 0.522 4.862 4.340 0.001 0.000 0.318 21 R C 0.825 177.089 176.300 -0.061 0.000 1.031 21 R CA -0.382 55.685 56.100 -0.054 0.000 0.905 21 R CB 0.769 31.054 30.300 -0.026 0.000 1.050 21 R HN 0.038 nan 8.270 nan 0.000 0.456 22 G N 0.165 108.936 108.800 -0.048 0.000 2.539 22 G HA2 0.415 4.375 3.960 0.001 0.000 0.258 22 G HA3 0.415 4.375 3.960 0.001 0.000 0.258 22 G C 0.738 175.624 174.900 -0.023 0.000 1.202 22 G CA 0.323 45.395 45.100 -0.047 0.000 0.851 22 G HN 0.697 nan 8.290 nan 0.000 0.556 23 G N -0.721 108.069 108.800 -0.018 0.000 2.481 23 G HA2 -0.244 3.717 3.960 0.001 0.000 0.200 23 G HA3 -0.244 3.717 3.960 0.001 0.000 0.200 23 G C 1.384 176.292 174.900 0.012 0.000 1.012 23 G CA 0.764 45.866 45.100 0.003 0.000 0.676 23 G HN 1.447 nan 8.290 nan 0.000 0.488 24 V N 2.979 122.896 119.914 0.005 0.000 2.720 24 V HA -0.049 4.071 4.120 0.001 0.000 0.256 24 V C 2.691 178.809 176.094 0.041 0.000 1.082 24 V CA 2.882 65.198 62.300 0.027 0.000 1.101 24 V CB -0.120 31.719 31.823 0.027 0.000 0.693 24 V HN 0.700 nan 8.190 nan 0.000 0.479 25 E N -0.588 119.627 120.200 0.024 0.000 2.338 25 E HA -0.215 4.135 4.350 0.001 0.000 0.197 25 E C 1.369 178.014 176.600 0.074 0.000 1.007 25 E CA 1.099 57.537 56.400 0.064 0.000 0.849 25 E CB -0.300 29.425 29.700 0.042 0.000 0.774 25 E HN 0.627 nan 8.360 nan 0.000 0.506 26 E N 0.857 121.087 120.200 0.051 0.000 2.502 26 E HA 0.062 4.412 4.350 0.001 0.000 0.194 26 E C 1.867 178.499 176.600 0.052 0.000 1.062 26 E CA 0.649 57.078 56.400 0.048 0.000 0.867 26 E CB -0.167 29.554 29.700 0.035 0.000 0.888 26 E HN 0.487 nan 8.360 nan 0.000 0.510 27 G N 2.843 111.679 108.800 0.060 0.000 2.476 27 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 27 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 27 G C -0.801 174.133 174.900 0.056 0.000 1.164 27 G CA 0.576 45.711 45.100 0.059 0.000 0.768 27 G HN 0.316 nan 8.290 nan 0.000 0.560 28 P HA -0.044 nan 4.420 nan 0.000 0.216 28 P C 2.016 179.340 177.300 0.040 0.000 1.150 28 P CA 1.719 64.852 63.100 0.056 0.000 0.837 28 P CB -0.286 31.454 31.700 0.068 0.000 0.786 29 T N 0.078 114.657 114.554 0.041 0.000 2.674 29 T HA -0.125 4.225 4.350 0.001 0.000 0.265 29 T C 1.819 176.535 174.700 0.026 0.000 1.039 29 T CA 2.086 64.204 62.100 0.030 0.000 1.150 29 T CB -1.195 67.690 68.868 0.029 0.000 0.864 29 T HN 0.037 nan 8.240 nan 0.000 0.427 30 V N 0.269 120.201 119.914 0.030 0.000 2.667 30 V HA 0.025 4.145 4.120 0.001 0.000 0.252 30 V C 2.279 178.389 176.094 0.026 0.000 1.065 30 V CA 1.244 63.560 62.300 0.028 0.000 1.083 30 V CB -1.217 30.625 31.823 0.032 0.000 0.692 30 V HN 0.395 nan 8.190 nan 0.000 0.468 31 L N -0.378 120.862 121.223 0.028 0.000 2.056 31 L HA -0.050 4.290 4.340 0.001 0.000 0.207 31 L C 3.122 180.001 176.870 0.014 0.000 1.078 31 L CA 1.745 56.598 54.840 0.022 0.000 0.749 31 L CB -0.591 41.482 42.059 0.023 0.000 0.901 31 L HN 0.201 nan 8.230 nan 0.000 0.433 32 R N 0.134 120.642 120.500 0.013 0.000 2.081 32 R HA -0.185 4.155 4.340 0.001 0.000 0.235 32 R C 2.291 178.594 176.300 0.005 0.000 1.131 32 R CA 1.184 57.288 56.100 0.006 0.000 0.960 32 R CB -0.267 30.036 30.300 0.005 0.000 0.856 32 R HN 0.281 nan 8.270 nan 0.000 0.436 33 K N 0.587 120.993 120.400 0.009 0.000 2.209 33 K HA -0.072 4.249 4.320 0.001 0.000 0.204 33 K C 1.610 178.215 176.600 0.009 0.000 1.048 33 K CA 1.191 57.483 56.287 0.008 0.000 0.940 33 K CB 0.038 32.545 32.500 0.012 0.000 0.729 33 K HN 0.125 nan 8.250 nan 0.000 0.451 34 A N 0.122 122.949 122.820 0.011 0.000 2.238 34 A HA 0.165 4.486 4.320 0.001 0.000 0.208 34 A C 1.132 178.720 177.584 0.007 0.000 1.177 34 A CA 0.796 52.841 52.037 0.012 0.000 0.804 34 A CB -0.329 18.683 19.000 0.018 0.000 0.823 34 A HN 0.488 nan 8.150 nan 0.000 0.482 35 G N -1.248 107.554 108.800 0.002 0.000 2.149 35 G HA2 -0.235 3.725 3.960 0.001 0.000 0.235 35 G HA3 -0.235 3.725 3.960 0.001 0.000 0.235 35 G C 0.676 175.571 174.900 -0.009 0.000 1.018 35 G CA 0.480 45.578 45.100 -0.004 0.000 0.728 35 G HN 0.820 nan 8.290 nan 0.000 0.508 36 L N 0.209 121.427 121.223 -0.009 0.000 2.043 36 L HA 0.003 4.343 4.340 0.001 0.000 0.212 36 L C 2.757 179.608 176.870 -0.032 0.000 1.075 36 L CA 2.588 57.419 54.840 -0.016 0.000 0.752 36 L CB -0.381 41.672 42.059 -0.011 0.000 0.891 36 L HN 0.434 nan 8.230 nan 0.000 0.432 37 L N -1.205 119.998 121.223 -0.033 0.000 2.093 37 L HA -0.156 4.184 4.340 0.001 0.000 0.208 37 L C 2.464 179.305 176.870 -0.049 0.000 1.085 37 L CA 1.126 55.936 54.840 -0.049 0.000 0.755 37 L CB -0.807 41.225 42.059 -0.044 0.000 0.904 37 L HN 0.269 nan 8.230 nan 0.000 0.435 38 E N 0.525 120.705 120.200 -0.034 0.000 2.107 38 E HA -0.137 4.213 4.350 0.001 0.000 0.191 38 E C 2.138 178.720 176.600 -0.030 0.000 0.982 38 E CA 0.941 57.323 56.400 -0.030 0.000 0.809 38 E CB -0.061 29.627 29.700 -0.021 0.000 0.756 38 E HN 0.327 nan 8.360 nan 0.000 0.459 39 K N 0.083 120.467 120.400 -0.027 0.000 2.148 39 K HA -0.005 4.316 4.320 0.001 0.000 0.204 39 K C 2.020 178.598 176.600 -0.036 0.000 1.050 39 K CA 0.627 56.899 56.287 -0.024 0.000 0.942 39 K CB -0.056 32.434 32.500 -0.017 0.000 0.724 39 K HN 0.092 nan 8.250 nan 0.000 0.446 40 L N 0.915 122.105 121.223 -0.055 0.000 2.056 40 L HA -0.186 4.154 4.340 0.001 0.000 0.207 40 L C 2.066 178.889 176.870 -0.079 0.000 1.078 40 L CA 1.365 56.153 54.840 -0.086 0.000 0.749 40 L CB -0.193 41.774 42.059 -0.153 0.000 0.901 40 L HN 0.074 nan 8.230 nan 0.000 0.433 41 K N -0.204 120.156 120.400 -0.067 0.000 2.280 41 K HA -0.174 4.146 4.320 0.001 0.000 0.202 41 K C 1.865 178.443 176.600 -0.035 0.000 1.047 41 K CA 0.930 57.185 56.287 -0.054 0.000 0.942 41 K CB 0.010 32.483 32.500 -0.046 0.000 0.739 41 K HN 0.323 nan 8.250 nan 0.000 0.457 42 E N 0.390 120.572 120.200 -0.030 0.000 2.274 42 E HA -0.112 4.238 4.350 0.001 0.000 0.194 42 E C 0.706 177.297 176.600 -0.014 0.000 0.996 42 E CA 0.683 57.073 56.400 -0.017 0.000 0.840 42 E CB 0.252 29.944 29.700 -0.013 0.000 0.772 42 E HN 0.343 nan 8.360 nan 0.000 0.491 43 Q N -0.010 119.775 119.800 -0.026 0.000 2.214 43 Q HA 0.019 4.359 4.340 0.001 0.000 0.168 43 Q C 0.730 176.720 176.000 -0.016 0.000 1.047 43 Q CA -0.130 55.658 55.803 -0.025 0.000 1.102 43 Q CB 0.386 29.101 28.738 -0.038 0.000 1.458 43 Q HN 0.043 nan 8.270 nan 0.000 0.561 44 E N -0.782 119.414 120.200 -0.007 0.000 2.533 44 E HA -0.015 4.335 4.350 0.001 0.000 0.201 44 E C -0.529 176.070 176.600 -0.003 0.000 1.097 44 E CA -0.016 56.389 56.400 0.009 0.000 0.887 44 E CB -0.350 29.373 29.700 0.038 0.000 0.855 44 E HN 0.179 nan 8.360 nan 0.000 0.540 45 C N 1.957 121.238 119.300 -0.031 0.000 2.307 45 C HA 0.234 4.694 4.460 0.001 0.000 0.340 45 C C 0.211 175.161 174.990 -0.066 0.000 1.275 45 C CA -1.448 57.532 59.018 -0.063 0.000 1.811 45 C CB 0.203 27.860 27.740 -0.139 0.000 2.372 45 C HN 0.298 nan 8.230 nan 0.000 0.531 46 D N 2.849 123.215 120.400 -0.057 0.000 2.422 46 D HA 0.292 4.932 4.640 0.001 0.000 0.227 46 D C -0.549 175.709 176.300 -0.069 0.000 1.190 46 D CA 0.117 54.088 54.000 -0.048 0.000 0.905 46 D CB 0.586 41.371 40.800 -0.024 0.000 1.034 46 D HN 0.329 nan 8.370 nan 0.000 0.507 47 V N 4.842 124.709 119.914 -0.078 0.000 2.384 47 V HA 0.332 4.453 4.120 0.001 0.000 0.287 47 V C 0.262 176.313 176.094 -0.071 0.000 1.020 47 V CA -0.896 61.349 62.300 -0.092 0.000 0.850 47 V CB 1.539 33.293 31.823 -0.115 0.000 0.987 47 V HN 0.390 nan 8.190 nan 0.000 0.436 48 K N 3.064 123.436 120.400 -0.047 0.000 2.323 48 K HA 0.446 4.766 4.320 0.001 0.000 0.259 48 K C -1.173 175.390 176.600 -0.062 0.000 0.947 48 K CA -0.607 55.625 56.287 -0.092 0.000 0.819 48 K CB 1.525 33.945 32.500 -0.133 0.000 1.109 48 K HN 0.687 nan 8.250 nan 0.000 0.429 49 D N 3.601 123.929 120.400 -0.120 0.000 2.317 49 D HA 0.096 4.736 4.640 0.001 0.000 0.234 49 D C -0.288 175.938 176.300 -0.124 0.000 1.112 49 D CA -0.167 53.803 54.000 -0.049 0.000 0.840 49 D CB 0.583 41.353 40.800 -0.049 0.000 1.078 49 D HN 0.507 nan 8.370 nan 0.000 0.486 50 Y N 2.552 122.825 120.300 -0.045 0.000 2.490 50 Y HA 0.290 4.840 4.550 0.000 0.000 0.281 50 Y C 1.674 177.542 175.900 -0.052 0.000 1.174 50 Y CA 0.653 58.726 58.100 -0.045 0.000 1.295 50 Y CB 0.054 38.489 38.460 -0.042 0.000 1.062 50 Y HN 0.678 nan 8.280 nan 0.000 0.522 51 G N 0.222 109.054 108.800 0.053 0.000 2.728 51 G HA2 -0.224 3.736 3.960 0.001 0.000 0.294 51 G HA3 -0.224 3.736 3.960 0.001 0.000 0.294 51 G C -1.346 173.555 174.900 0.001 0.000 1.342 51 G CA -0.795 44.308 45.100 0.005 0.000 0.866 51 G HN 0.085 nan 8.290 nan 0.000 0.534 52 D N 0.568 120.949 120.400 -0.032 0.000 2.313 52 D HA 0.497 5.137 4.640 0.001 0.000 0.239 52 D C 1.022 177.226 176.300 -0.160 0.000 1.142 52 D CA -0.192 53.771 54.000 -0.061 0.000 0.847 52 D CB 1.010 41.788 40.800 -0.037 0.000 1.082 52 D HN 0.547 nan 8.370 nan 0.000 0.480 53 L N 4.710 125.765 121.223 -0.279 0.000 2.525 53 L HA 0.124 4.465 4.340 0.001 0.000 0.278 53 L C -1.711 174.749 176.870 -0.682 0.000 1.218 53 L CA -1.046 53.471 54.840 -0.537 0.000 0.878 53 L CB 0.076 41.650 42.059 -0.809 0.000 1.127 53 L HN 0.194 nan 8.230 nan 0.000 0.492 54 P HA 0.150 nan 4.420 nan 0.000 0.283 54 P C -0.956 176.177 177.300 -0.278 0.000 1.412 54 P CA -0.311 62.616 63.100 -0.288 0.000 0.912 54 P CB 0.155 31.767 31.700 -0.148 0.000 1.132 55 F N 2.657 122.624 119.950 0.028 0.000 2.405 55 F HA 0.406 4.933 4.527 0.000 0.000 0.358 55 F C 1.357 177.184 175.800 0.046 0.000 1.151 55 F CA -0.740 57.280 58.000 0.033 0.000 1.161 55 F CB 0.125 39.197 39.000 0.120 0.000 1.245 55 F HN 0.306 nan 8.300 nan 0.000 0.545 56 A N 2.368 125.293 122.820 0.175 0.000 2.407 56 A HA 0.203 4.523 4.320 0.001 0.000 0.248 56 A C 0.081 177.742 177.584 0.129 0.000 1.082 56 A CA -0.590 51.516 52.037 0.115 0.000 0.785 56 A CB 0.103 19.139 19.000 0.060 0.000 1.020 56 A HN 0.636 nan 8.150 nan 0.000 0.489 57 D N 0.474 120.934 120.400 0.099 0.000 2.488 57 D HA 0.186 4.827 4.640 0.001 0.000 0.238 57 D C -0.344 175.996 176.300 0.067 0.000 1.138 57 D CA 0.617 54.667 54.000 0.084 0.000 0.873 57 D CB 0.154 40.990 40.800 0.060 0.000 1.183 57 D HN 0.315 nan 8.370 nan 0.000 0.458 58 I N 5.924 126.534 120.570 0.067 0.000 2.460 58 I HA 0.169 4.339 4.170 0.001 0.000 0.277 58 I C -1.622 174.523 176.117 0.046 0.000 1.057 58 I CA -1.789 59.542 61.300 0.051 0.000 1.179 58 I CB 1.515 39.545 38.000 0.049 0.000 1.329 58 I HN 0.332 nan 8.210 nan 0.000 0.478 59 P HA -0.046 nan 4.420 nan 0.000 0.219 59 P C 0.183 177.504 177.300 0.034 0.000 1.150 59 P CA 1.077 64.197 63.100 0.033 0.000 0.814 59 P CB 0.187 31.903 31.700 0.028 0.000 0.787 60 N N 1.527 120.248 118.700 0.035 0.000 2.602 60 N HA 0.092 4.832 4.740 0.001 0.000 0.238 60 N C -0.623 174.916 175.510 0.048 0.000 1.084 60 N CA 0.232 53.305 53.050 0.039 0.000 0.952 60 N CB 0.248 38.756 38.487 0.035 0.000 1.244 60 N HN 0.003 nan 8.380 nan 0.000 0.512 61 D N 0.809 121.241 120.400 0.054 0.000 2.846 61 D HA 0.121 4.762 4.640 0.001 0.000 0.279 61 D C -0.731 175.615 176.300 0.077 0.000 1.222 61 D CA -0.171 53.871 54.000 0.069 0.000 0.769 61 D CB 0.386 41.227 40.800 0.067 0.000 1.299 61 D HN 0.034 nan 8.370 nan 0.000 0.537 62 S N 1.457 117.205 115.700 0.080 0.000 2.617 62 S HA 0.525 4.995 4.470 0.001 0.000 0.269 62 S C -2.198 172.469 174.600 0.112 0.000 1.292 62 S CA -0.845 57.402 58.200 0.079 0.000 1.010 62 S CB 1.057 64.296 63.200 0.065 0.000 0.944 62 S HN 0.315 nan 8.310 nan 0.000 0.536 63 P HA 0.099 nan 4.420 nan 0.000 0.268 63 P C -0.886 176.521 177.300 0.179 0.000 1.208 63 P CA -0.144 63.034 63.100 0.130 0.000 0.777 63 P CB 0.239 31.984 31.700 0.075 0.000 0.875 64 F N 3.187 123.182 119.950 0.076 0.000 2.334 64 F HA 0.223 4.750 4.527 0.000 0.000 0.367 64 F C 1.136 176.968 175.800 0.054 0.000 1.115 64 F CA 0.086 58.129 58.000 0.072 0.000 1.116 64 F CB 0.045 39.106 39.000 0.101 0.000 1.230 64 F HN 0.519 nan 8.300 nan 0.000 0.484 65 Q N 3.022 122.508 119.800 -0.524 0.000 1.881 65 Q HA -0.347 3.993 4.340 0.001 0.000 0.372 65 Q C 1.080 177.000 176.000 -0.134 0.000 0.737 65 Q CA 2.385 57.959 55.803 -0.381 0.000 0.914 65 Q CB -1.113 27.309 28.738 -0.527 0.000 2.970 65 Q HN 0.875 nan 8.270 nan 0.000 0.753 66 I N -1.945 118.584 120.570 -0.069 0.000 4.018 66 I HA 0.318 4.488 4.170 0.001 0.000 0.337 66 I C 0.236 176.387 176.117 0.058 0.000 1.327 66 I CA -0.431 60.867 61.300 -0.003 0.000 1.100 66 I CB 0.877 38.874 38.000 -0.006 0.000 1.025 66 I HN 0.046 nan 8.210 nan 0.000 0.396 67 V N 3.158 123.141 119.914 0.114 0.000 2.470 67 V HA 0.169 4.289 4.120 0.001 0.000 0.276 67 V C 0.406 176.609 176.094 0.181 0.000 1.040 67 V CA -0.064 62.345 62.300 0.181 0.000 1.008 67 V CB 0.453 32.452 31.823 0.292 0.000 0.990 67 V HN 0.306 nan 8.190 nan 0.000 0.477 68 K N 4.329 124.816 120.400 0.145 0.000 2.143 68 K HA 0.350 4.671 4.320 0.001 0.000 0.272 68 K C 0.396 177.080 176.600 0.140 0.000 1.001 68 K CA -0.606 55.752 56.287 0.118 0.000 0.915 68 K CB 0.517 33.060 32.500 0.071 0.000 1.047 68 K HN 0.718 nan 8.250 nan 0.000 0.458 69 N N 1.176 119.950 118.700 0.123 0.000 2.727 69 N HA -0.140 4.601 4.740 0.001 0.000 0.249 69 N C -2.006 173.612 175.510 0.179 0.000 1.048 69 N CA 0.425 53.550 53.050 0.126 0.000 0.714 69 N CB -1.077 37.464 38.487 0.090 0.000 0.959 69 N HN 0.535 nan 8.380 nan 0.000 0.544 70 P HA -0.139 nan 4.420 nan 0.000 0.217 70 P C 1.290 178.668 177.300 0.130 0.000 1.151 70 P CA 1.214 64.502 63.100 0.314 0.000 0.828 70 P CB 0.167 32.076 31.700 0.348 0.000 0.788 71 R N -0.143 120.399 120.500 0.071 0.000 2.115 71 R HA 0.009 4.349 4.340 0.001 0.000 0.230 71 R C 2.644 178.908 176.300 -0.059 0.000 1.111 71 R CA 1.355 57.440 56.100 -0.025 0.000 0.976 71 R CB -0.748 29.562 30.300 0.017 0.000 0.870 71 R HN 0.182 nan 8.270 nan 0.000 0.445 72 S N 0.362 116.084 115.700 0.037 0.000 2.356 72 S HA -0.098 4.372 4.470 0.001 0.000 0.223 72 S C 2.113 176.728 174.600 0.025 0.000 1.032 72 S CA 1.267 59.527 58.200 0.099 0.000 1.005 72 S CB -0.126 63.210 63.200 0.226 0.000 0.867 72 S HN 0.061 nan 8.310 nan 0.000 0.449 73 V N 1.680 121.661 119.914 0.112 0.000 2.358 73 V HA -0.107 4.013 4.120 0.001 0.000 0.246 73 V C 2.639 178.527 176.094 -0.343 0.000 1.047 73 V CA 1.902 64.206 62.300 0.007 0.000 1.035 73 V CB -1.513 30.484 31.823 0.290 0.000 0.658 73 V HN 0.580 nan 8.190 nan 0.000 0.452 74 G N -0.043 108.354 108.800 -0.670 0.000 2.418 74 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 74 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 74 G C 1.610 176.286 174.900 -0.373 0.000 1.158 74 G CA 1.239 45.695 45.100 -1.074 0.000 0.771 74 G HN 0.494 nan 8.290 nan 0.000 0.545 75 K N 0.899 121.092 120.400 -0.345 0.000 2.103 75 K HA 0.241 4.561 4.320 0.001 0.000 0.204 75 K C 2.639 179.033 176.600 -0.345 0.000 1.052 75 K CA 1.382 57.489 56.287 -0.300 0.000 0.945 75 K CB -0.476 31.915 32.500 -0.181 0.000 0.722 75 K HN 0.159 nan 8.250 nan 0.000 0.443 76 A N -0.113 122.394 122.820 -0.522 0.000 1.933 76 A HA -0.122 4.198 4.320 0.001 0.000 0.218 76 A C 2.281 179.611 177.584 -0.425 0.000 1.175 76 A CA 2.072 53.665 52.037 -0.740 0.000 0.628 76 A CB -0.830 16.960 19.000 -2.015 0.000 0.814 76 A HN 0.349 nan 8.150 nan 0.000 0.444 77 S N -1.086 114.401 115.700 -0.356 0.000 2.383 77 S HA -0.134 4.336 4.470 0.001 0.000 0.227 77 S C 1.964 176.385 174.600 -0.297 0.000 1.026 77 S CA 1.268 59.411 58.200 -0.095 0.000 0.981 77 S CB -0.208 63.123 63.200 0.217 0.000 0.818 77 S HN 0.729 nan 8.310 nan 0.000 0.472 78 E N 0.884 120.635 120.200 -0.748 0.000 2.085 78 E HA -0.238 4.112 4.350 0.001 0.000 0.194 78 E C 2.194 178.383 176.600 -0.685 0.000 0.994 78 E CA 1.185 56.706 56.400 -1.465 0.000 0.801 78 E CB -0.106 28.697 29.700 -1.495 0.000 0.743 78 E HN 0.501 nan 8.360 nan 0.000 0.453 79 Q N -0.080 119.499 119.800 -0.369 0.000 2.079 79 Q HA -0.166 4.174 4.340 0.001 0.000 0.200 79 Q C 2.302 178.238 176.000 -0.107 0.000 0.974 79 Q CA 1.122 56.818 55.803 -0.178 0.000 0.840 79 Q CB -0.032 28.692 28.738 -0.025 0.000 0.898 79 Q HN 0.287 nan 8.270 nan 0.000 0.430 80 L N 0.287 121.485 121.223 -0.041 0.000 2.141 80 L HA -0.033 4.307 4.340 0.001 0.000 0.209 80 L C 2.053 178.911 176.870 -0.020 0.000 1.094 80 L CA 1.979 56.829 54.840 0.016 0.000 0.763 80 L CB -0.744 41.370 42.059 0.091 0.000 0.908 80 L HN 0.175 nan 8.230 nan 0.000 0.437 81 A N -0.280 122.498 122.820 -0.069 0.000 1.902 81 A HA -0.084 4.236 4.320 0.001 0.000 0.217 81 A C 2.374 179.931 177.584 -0.044 0.000 1.181 81 A CA 1.583 53.610 52.037 -0.016 0.000 0.623 81 A CB -1.638 17.356 19.000 -0.011 0.000 0.818 81 A HN 0.516 nan 8.150 nan 0.000 0.443 82 G N -0.245 108.486 108.800 -0.115 0.000 2.476 82 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 82 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 82 G C 1.668 176.526 174.900 -0.070 0.000 1.164 82 G CA 1.666 46.712 45.100 -0.091 0.000 0.768 82 G HN 0.542 nan 8.290 nan 0.000 0.560 83 K N 0.189 120.543 120.400 -0.077 0.000 2.076 83 K HA 0.102 4.422 4.320 0.001 0.000 0.204 83 K C 2.521 179.036 176.600 -0.142 0.000 1.051 83 K CA 0.875 57.102 56.287 -0.100 0.000 0.949 83 K CB -0.645 31.801 32.500 -0.089 0.000 0.726 83 K HN 0.152 nan 8.250 nan 0.000 0.443 84 V N 1.093 120.957 119.914 -0.083 0.000 2.407 84 V HA -0.224 3.896 4.120 0.001 0.000 0.248 84 V C 2.307 178.364 176.094 -0.062 0.000 1.055 84 V CA 1.956 64.212 62.300 -0.074 0.000 1.049 84 V CB -0.835 31.002 31.823 0.024 0.000 0.662 84 V HN 0.460 nan 8.190 nan 0.000 0.455 85 A N -0.465 122.341 122.820 -0.023 0.000 1.969 85 A HA -0.252 4.068 4.320 0.001 0.000 0.218 85 A C 2.291 179.850 177.584 -0.042 0.000 1.169 85 A CA 1.857 53.890 52.037 -0.006 0.000 0.635 85 A CB -0.433 18.573 19.000 0.009 0.000 0.810 85 A HN 0.654 nan 8.150 nan 0.000 0.445 86 E N 0.085 120.239 120.200 -0.075 0.000 2.031 86 E HA -0.147 4.203 4.350 0.001 0.000 0.193 86 E C 1.875 178.404 176.600 -0.119 0.000 0.994 86 E CA 1.684 58.039 56.400 -0.074 0.000 0.800 86 E CB -0.198 29.463 29.700 -0.065 0.000 0.752 86 E HN 0.295 nan 8.360 nan 0.000 0.447 87 V N 1.773 121.515 119.914 -0.287 0.000 2.324 87 V HA -0.273 3.847 4.120 0.001 0.000 0.250 87 V C 2.471 178.495 176.094 -0.116 0.000 1.060 87 V CA 1.954 64.043 62.300 -0.353 0.000 1.042 87 V CB -0.554 30.963 31.823 -0.511 0.000 0.650 87 V HN 0.201 nan 8.190 nan 0.000 0.450 88 K N 0.418 120.775 120.400 -0.071 0.000 2.057 88 K HA -0.119 4.201 4.320 0.001 0.000 0.206 88 K C 2.103 178.727 176.600 0.039 0.000 1.050 88 K CA 1.305 57.605 56.287 0.022 0.000 0.935 88 K CB -0.407 32.139 32.500 0.078 0.000 0.715 88 K HN 0.451 nan 8.250 nan 0.000 0.439 89 K N 0.789 121.190 120.400 0.003 0.000 2.211 89 K HA -0.050 4.270 4.320 0.001 0.000 0.203 89 K C 1.222 177.839 176.600 0.029 0.000 1.050 89 K CA 0.839 57.130 56.287 0.006 0.000 0.945 89 K CB -0.047 32.451 32.500 -0.004 0.000 0.732 89 K HN 0.067 nan 8.250 nan 0.000 0.451 90 N N 0.175 118.897 118.700 0.038 0.000 2.521 90 N HA -0.011 4.729 4.740 0.001 0.000 0.188 90 N C 0.568 176.118 175.510 0.066 0.000 1.146 90 N CA 0.912 54.002 53.050 0.066 0.000 0.893 90 N CB 0.504 39.065 38.487 0.124 0.000 0.975 90 N HN 0.326 nan 8.380 nan 0.000 0.451 91 G N 0.539 109.378 108.800 0.065 0.000 2.176 91 G HA2 -0.326 3.634 3.960 0.001 0.000 0.252 91 G HA3 -0.326 3.634 3.960 0.001 0.000 0.252 91 G C -0.006 174.934 174.900 0.067 0.000 1.024 91 G CA -0.041 45.105 45.100 0.076 0.000 0.755 91 G HN 0.352 nan 8.290 nan 0.000 0.507 92 R N -1.117 119.416 120.500 0.056 0.000 2.832 92 R HA 0.676 5.016 4.340 0.001 0.000 0.271 92 R C 0.422 176.734 176.300 0.020 0.000 0.996 92 R CA -1.121 55.004 56.100 0.042 0.000 0.977 92 R CB 1.398 31.730 30.300 0.054 0.000 1.168 92 R HN 0.204 nan 8.270 nan 0.000 0.482 93 I N 1.980 122.571 120.570 0.035 0.000 2.416 93 I HA 0.025 4.195 4.170 0.001 0.000 0.288 93 I C 0.539 176.654 176.117 -0.003 0.000 1.051 93 I CA 0.040 61.364 61.300 0.040 0.000 1.375 93 I CB 1.094 39.211 38.000 0.195 0.000 1.407 93 I HN 0.632 nan 8.210 nan 0.000 0.516 94 S N 7.734 123.384 115.700 -0.083 0.000 2.548 94 S HA 0.443 4.914 4.470 0.001 0.000 0.277 94 S C -0.453 174.131 174.600 -0.026 0.000 1.315 94 S CA -0.783 57.362 58.200 -0.092 0.000 1.050 94 S CB 1.471 64.587 63.200 -0.140 0.000 0.918 94 S HN 0.595 nan 8.310 nan 0.000 0.497 95 L N 3.973 125.195 121.223 -0.001 0.000 2.388 95 L HA 0.468 4.809 4.340 0.001 0.000 0.267 95 L C -1.369 175.519 176.870 0.030 0.000 0.995 95 L CA -0.761 54.106 54.840 0.046 0.000 0.864 95 L CB 1.315 43.414 42.059 0.066 0.000 1.216 95 L HN 0.612 nan 8.230 nan 0.000 0.430 96 V N 5.944 125.879 119.914 0.036 0.000 2.406 96 V HA 0.294 4.414 4.120 0.001 0.000 0.272 96 V C 0.343 176.475 176.094 0.062 0.000 1.043 96 V CA -0.336 62.000 62.300 0.060 0.000 0.915 96 V CB 1.530 33.408 31.823 0.091 0.000 0.988 96 V HN 0.564 nan 8.190 nan 0.000 0.466 97 L N 5.514 126.778 121.223 0.068 0.000 2.257 97 L HA 0.610 4.950 4.340 0.001 0.000 0.290 97 L C 0.943 177.869 176.870 0.094 0.000 1.044 97 L CA -0.019 54.861 54.840 0.066 0.000 0.810 97 L CB 0.963 43.056 42.059 0.056 0.000 1.193 97 L HN 0.751 nan 8.230 nan 0.000 0.425 98 G N 1.397 110.249 108.800 0.088 0.000 2.557 98 G HA2 0.705 4.666 3.960 0.001 0.000 0.302 98 G HA3 0.705 4.666 3.960 0.001 0.000 0.302 98 G C -0.070 174.897 174.900 0.111 0.000 1.311 98 G CA -0.207 44.966 45.100 0.122 0.000 1.030 98 G HN 0.900 nan 8.290 nan 0.000 0.509 99 G N -0.778 108.096 108.800 0.125 0.000 2.719 99 G HA2 0.298 4.258 3.960 0.001 0.000 0.686 99 G HA3 0.298 4.258 3.960 0.001 0.000 0.686 99 G C -0.448 174.544 174.900 0.153 0.000 1.201 99 G CA 0.170 45.370 45.100 0.168 0.000 0.768 99 G HN 1.276 nan 8.290 nan 0.000 0.629 100 D N -1.029 119.484 120.400 0.187 0.000 2.354 100 D HA 0.418 5.059 4.640 0.001 0.000 0.247 100 D C 1.064 177.557 176.300 0.321 0.000 1.138 100 D CA -0.401 53.735 54.000 0.227 0.000 0.958 100 D CB 0.692 41.595 40.800 0.172 0.000 1.144 100 D HN 0.603 nan 8.370 nan 0.000 0.458 101 H N -1.026 118.211 119.070 0.279 0.000 2.563 101 H HA -0.048 4.508 4.556 0.001 0.000 0.272 101 H C 1.560 177.066 175.328 0.298 0.000 1.005 101 H CA 0.472 56.668 56.048 0.246 0.000 1.171 101 H CB 0.409 30.312 29.762 0.236 0.000 1.351 101 H HN 0.498 nan 8.280 nan 0.000 0.602 102 S N 0.030 115.994 115.700 0.440 0.000 2.419 102 S HA -0.144 4.326 4.470 0.001 0.000 0.233 102 S C 1.932 176.699 174.600 0.279 0.000 1.016 102 S CA 0.657 59.062 58.200 0.342 0.000 0.974 102 S CB -0.453 62.945 63.200 0.331 0.000 0.786 102 S HN 0.431 nan 8.310 nan 0.000 0.492 103 L N 1.161 122.545 121.223 0.268 0.000 2.353 103 L HA -0.030 4.310 4.340 0.001 0.000 0.220 103 L C 3.013 180.026 176.870 0.238 0.000 1.133 103 L CA 0.852 55.802 54.840 0.185 0.000 0.798 103 L CB -0.779 41.385 42.059 0.175 0.000 0.922 103 L HN 0.478 nan 8.230 nan 0.000 0.445 104 A N 0.423 123.437 122.820 0.325 0.000 2.024 104 A HA -0.181 4.139 4.320 0.001 0.000 0.220 104 A C 2.192 179.939 177.584 0.273 0.000 1.164 104 A CA 1.388 53.621 52.037 0.327 0.000 0.643 104 A CB -0.597 18.646 19.000 0.406 0.000 0.806 104 A HN 0.398 nan 8.150 nan 0.000 0.451 105 I N -0.364 120.357 120.570 0.252 0.000 2.163 105 I HA -0.234 3.937 4.170 0.001 0.000 0.243 105 I C 2.656 178.947 176.117 0.291 0.000 1.085 105 I CA 1.370 62.802 61.300 0.220 0.000 1.347 105 I CB -0.531 37.564 38.000 0.158 0.000 1.044 105 I HN 0.377 nan 8.210 nan 0.000 0.408 106 G N -0.896 108.087 108.800 0.305 0.000 2.403 106 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 106 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 106 G C 1.751 176.785 174.900 0.223 0.000 1.154 106 G CA 0.850 46.133 45.100 0.303 0.000 0.784 106 G HN 0.360 nan 8.290 nan 0.000 0.538 107 S N 0.124 115.953 115.700 0.214 0.000 2.355 107 S HA -0.027 4.444 4.470 0.001 0.000 0.222 107 S C 2.390 177.130 174.600 0.234 0.000 1.031 107 S CA 0.976 59.322 58.200 0.244 0.000 0.993 107 S CB -0.247 63.145 63.200 0.321 0.000 0.859 107 S HN 0.347 nan 8.310 nan 0.000 0.453 108 I N 0.742 121.361 120.570 0.082 0.000 2.286 108 I HA -0.098 4.072 4.170 0.001 0.000 0.245 108 I C 2.612 178.782 176.117 0.088 0.000 1.104 108 I CA 0.812 62.059 61.300 -0.088 0.000 1.397 108 I CB -0.449 37.447 38.000 -0.174 0.000 1.072 108 I HN 0.252 nan 8.210 nan 0.000 0.417 109 S N 0.856 116.650 115.700 0.155 0.000 2.359 109 S HA -0.177 4.293 4.470 0.001 0.000 0.223 109 S C 2.119 176.839 174.600 0.201 0.000 1.039 109 S CA 1.705 60.023 58.200 0.196 0.000 1.042 109 S CB -0.776 62.629 63.200 0.342 0.000 0.915 109 S HN 0.649 nan 8.310 nan 0.000 0.439 110 G N -0.009 108.915 108.800 0.207 0.000 2.402 110 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 110 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 110 G C 1.139 176.162 174.900 0.207 0.000 1.162 110 G CA 1.046 46.243 45.100 0.162 0.000 0.777 110 G HN 0.676 nan 8.290 nan 0.000 0.539 111 H N 0.600 119.749 119.070 0.132 0.000 2.319 111 H HA -0.035 4.521 4.556 0.000 0.000 0.299 111 H C 2.780 178.199 175.328 0.152 0.000 1.092 111 H CA 0.996 57.147 56.048 0.173 0.000 1.302 111 H CB 0.082 30.000 29.762 0.261 0.000 1.373 111 H HN 0.352 nan 8.280 nan 0.000 0.497 112 A N 0.903 123.833 122.820 0.184 0.000 2.067 112 A HA -0.127 4.193 4.320 0.001 0.000 0.219 112 A C 2.338 179.969 177.584 0.078 0.000 1.158 112 A CA 1.003 53.081 52.037 0.069 0.000 0.661 112 A CB -0.364 18.657 19.000 0.034 0.000 0.801 112 A HN 0.459 nan 8.150 nan 0.000 0.452 113 R N -0.859 119.700 120.500 0.098 0.000 2.120 113 R HA -0.069 4.271 4.340 0.001 0.000 0.234 113 R C 1.682 177.986 176.300 0.007 0.000 1.123 113 R CA 1.537 57.671 56.100 0.057 0.000 0.975 113 R CB -0.246 30.093 30.300 0.065 0.000 0.866 113 R HN 0.433 nan 8.270 nan 0.000 0.446 114 V N -0.754 119.156 119.914 -0.006 0.000 2.949 114 V HA -0.021 4.100 4.120 0.001 0.000 0.245 114 V C 0.501 176.342 176.094 -0.422 0.000 1.086 114 V CA 0.866 63.052 62.300 -0.189 0.000 1.097 114 V CB -0.041 31.672 31.823 -0.185 0.000 0.762 114 V HN 0.286 nan 8.190 nan 0.000 0.470 115 H N 0.815 119.948 119.070 0.104 0.000 2.448 115 H HA 0.264 4.820 4.556 0.000 0.000 0.237 115 H C -1.972 173.344 175.328 -0.019 0.000 1.391 115 H CA -1.628 54.449 56.048 0.048 0.000 1.477 115 H CB 1.195 31.003 29.762 0.077 0.000 1.520 115 H HN 0.228 nan 8.280 nan 0.000 0.502 116 P HA -0.109 nan 4.420 nan 0.000 0.228 116 P C 0.687 177.996 177.300 0.015 0.000 1.151 116 P CA 0.907 64.024 63.100 0.028 0.000 0.770 116 P CB 0.344 32.056 31.700 0.020 0.000 0.786 117 D N -0.439 119.980 120.400 0.031 0.000 2.340 117 D HA 0.029 4.670 4.640 0.001 0.000 0.217 117 D C 0.952 177.244 176.300 -0.014 0.000 1.081 117 D CA -0.352 53.653 54.000 0.010 0.000 0.842 117 D CB -0.973 39.840 40.800 0.022 0.000 0.934 117 D HN 0.138 nan 8.370 nan 0.000 0.511 118 L N -0.682 120.515 121.223 -0.042 0.000 2.482 118 L HA 0.564 4.904 4.340 0.001 0.000 0.273 118 L C 0.456 177.301 176.870 -0.041 0.000 1.228 118 L CA -0.181 54.606 54.840 -0.088 0.000 0.827 118 L CB 0.323 42.225 42.059 -0.261 0.000 1.099 118 L HN -0.051 nan 8.230 nan 0.000 0.494 119 G N 1.204 109.999 108.800 -0.008 0.000 2.482 119 G HA2 0.652 4.613 3.960 0.001 0.000 0.317 119 G HA3 0.652 4.613 3.960 0.001 0.000 0.317 119 G C -1.362 173.591 174.900 0.089 0.000 1.241 119 G CA -0.715 44.405 45.100 0.034 0.000 0.967 119 G HN 0.659 nan 8.290 nan 0.000 0.482 120 V N 2.090 122.067 119.914 0.106 0.000 2.459 120 V HA 0.471 4.591 4.120 0.001 0.000 0.295 120 V C -0.169 176.031 176.094 0.176 0.000 1.029 120 V CA -0.598 61.807 62.300 0.174 0.000 0.874 120 V CB 1.545 33.466 31.823 0.164 0.000 0.985 120 V HN 0.605 nan 8.190 nan 0.000 0.438 121 I N 4.210 124.905 120.570 0.210 0.000 2.354 121 I HA 0.361 4.531 4.170 0.001 0.000 0.292 121 I C -0.856 175.417 176.117 0.259 0.000 0.989 121 I CA -0.253 61.167 61.300 0.199 0.000 1.188 121 I CB 1.458 39.551 38.000 0.156 0.000 1.342 121 I HN 0.638 nan 8.210 nan 0.000 0.457 122 W N 7.945 129.258 121.300 0.022 0.000 2.362 122 W HA 0.542 5.203 4.660 0.001 0.000 0.316 122 W C -1.839 174.746 176.519 0.110 0.000 1.024 122 W CA -0.601 56.778 57.345 0.058 0.000 1.270 122 W CB 1.598 30.983 29.460 -0.125 0.000 1.273 122 W HN 0.090 nan 8.180 nan 0.000 0.424 123 V N 7.085 126.998 119.914 -0.001 0.000 2.347 123 V HA 0.398 4.518 4.120 0.001 0.000 0.280 123 V C -0.332 175.658 176.094 -0.173 0.000 1.021 123 V CA 0.024 62.243 62.300 -0.134 0.000 0.847 123 V CB 1.332 32.826 31.823 -0.549 0.000 0.990 123 V HN 0.491 nan 8.190 nan 0.000 0.444 124 D N 3.021 123.447 120.400 0.043 0.000 2.751 124 D HA 0.331 4.971 4.640 0.001 0.000 0.236 124 D C 0.461 176.807 176.300 0.076 0.000 1.196 124 D CA 0.055 54.136 54.000 0.134 0.000 0.741 124 D CB 2.265 43.350 40.800 0.475 0.000 1.474 124 D HN 0.440 nan 8.370 nan 0.000 0.452 125 A N 1.761 124.544 122.820 -0.061 0.000 2.067 125 A HA 0.003 4.324 4.320 0.001 0.000 0.219 125 A C 0.432 177.772 177.584 -0.407 0.000 1.158 125 A CA 1.288 53.151 52.037 -0.289 0.000 0.661 125 A CB -0.415 18.286 19.000 -0.499 0.000 0.801 125 A HN 0.558 nan 8.150 nan 0.000 0.452 126 H N -2.448 116.671 119.070 0.083 0.000 2.621 126 H HA 0.413 4.969 4.556 0.000 0.000 0.360 126 H C 1.210 176.537 175.328 -0.002 0.000 1.163 126 H CA 0.110 56.171 56.048 0.022 0.000 1.194 126 H CB 1.389 31.172 29.762 0.035 0.000 1.649 126 H HN 0.133 nan 8.280 nan 0.000 0.532 127 T N -2.379 112.114 114.554 -0.102 0.000 3.067 127 T HA -0.019 4.331 4.350 0.001 0.000 0.257 127 T C 0.165 174.732 174.700 -0.222 0.000 1.105 127 T CA 0.309 62.148 62.100 -0.436 0.000 1.104 127 T CB -0.130 68.344 68.868 -0.657 0.000 0.925 127 T HN 0.679 nan 8.240 nan 0.000 0.498 128 D N 0.204 120.567 120.400 -0.061 0.000 2.751 128 D HA -0.144 4.497 4.640 0.001 0.000 0.233 128 D C 0.105 176.330 176.300 -0.126 0.000 1.149 128 D CA 0.376 54.347 54.000 -0.049 0.000 0.682 128 D CB -1.601 39.246 40.800 0.078 0.000 1.068 128 D HN 0.576 nan 8.370 nan 0.000 0.429 129 I N -0.896 119.599 120.570 -0.125 0.000 3.947 129 I HA 0.022 4.193 4.170 0.001 0.000 0.327 129 I C 0.340 176.406 176.117 -0.085 0.000 1.519 129 I CA -0.286 60.941 61.300 -0.121 0.000 1.122 129 I CB 0.171 38.093 38.000 -0.131 0.000 1.146 129 I HN -0.110 nan 8.210 nan 0.000 0.442 130 N N 1.867 120.535 118.700 -0.054 0.000 2.453 130 N HA 0.086 4.826 4.740 0.001 0.000 0.253 130 N C 0.254 175.725 175.510 -0.064 0.000 1.252 130 N CA 0.517 53.542 53.050 -0.042 0.000 0.917 130 N CB 0.981 39.461 38.487 -0.012 0.000 1.117 130 N HN 0.241 nan 8.380 nan 0.000 0.442 131 T N -1.764 112.737 114.554 -0.088 0.000 2.912 131 T HA 0.341 4.692 4.350 0.001 0.000 0.280 131 T C -1.873 172.772 174.700 -0.092 0.000 0.989 131 T CA -1.667 60.338 62.100 -0.158 0.000 0.995 131 T CB 1.497 70.264 68.868 -0.168 0.000 1.077 131 T HN 0.137 nan 8.240 nan 0.000 0.531 132 P HA 0.034 nan 4.420 nan 0.000 0.222 132 P C 1.047 178.360 177.300 0.020 0.000 1.142 132 P CA 0.938 64.048 63.100 0.016 0.000 0.788 132 P CB -0.059 31.679 31.700 0.064 0.000 0.767 133 L N -2.442 118.769 121.223 -0.021 0.000 2.556 133 L HA 0.092 4.432 4.340 0.001 0.000 0.226 133 L C 2.024 178.874 176.870 -0.033 0.000 1.089 133 L CA 1.162 55.986 54.840 -0.025 0.000 0.864 133 L CB -0.803 41.236 42.059 -0.033 0.000 1.067 133 L HN 0.052 nan 8.230 nan 0.000 0.477 134 T N -5.006 109.527 114.554 -0.035 0.000 3.037 134 T HA -0.018 4.332 4.350 0.001 0.000 0.251 134 T C 1.102 175.792 174.700 -0.017 0.000 1.079 134 T CA 0.056 62.137 62.100 -0.032 0.000 1.067 134 T CB -0.193 68.655 68.868 -0.032 0.000 0.948 134 T HN 0.056 nan 8.240 nan 0.000 0.496 135 T N 2.662 117.214 114.554 -0.005 0.000 2.946 135 T HA 0.201 4.551 4.350 0.001 0.000 0.311 135 T C 1.489 176.195 174.700 0.009 0.000 1.063 135 T CA 0.845 62.952 62.100 0.013 0.000 1.139 135 T CB 0.824 69.715 68.868 0.039 0.000 0.994 135 T HN 0.559 nan 8.240 nan 0.000 0.547 136 T N 0.205 114.766 114.554 0.012 0.000 3.015 136 T HA 0.065 4.415 4.350 0.001 0.000 0.250 136 T C 2.146 176.858 174.700 0.019 0.000 1.057 136 T CA 0.609 62.714 62.100 0.008 0.000 1.066 136 T CB -0.187 68.683 68.868 0.003 0.000 0.959 136 T HN 0.591 nan 8.240 nan 0.000 0.488 137 S N 0.931 116.651 115.700 0.033 0.000 2.439 137 S HA 0.405 4.875 4.470 0.001 0.000 0.224 137 S C 2.192 176.823 174.600 0.051 0.000 1.029 137 S CA 0.812 59.038 58.200 0.043 0.000 0.946 137 S CB -0.764 62.472 63.200 0.060 0.000 0.797 137 S HN 1.292 nan 8.310 nan 0.000 0.504 138 G N 1.568 110.406 108.800 0.063 0.000 2.179 138 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 138 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 138 G C -0.252 174.710 174.900 0.103 0.000 0.977 138 G CA 0.072 45.219 45.100 0.079 0.000 0.641 138 G HN 0.559 nan 8.290 nan 0.000 0.533 139 N N 0.405 119.172 118.700 0.113 0.000 2.458 139 N HA 0.411 5.152 4.740 0.001 0.000 0.270 139 N C 1.416 177.054 175.510 0.214 0.000 1.102 139 N CA -0.258 52.872 53.050 0.133 0.000 0.967 139 N CB 1.359 39.924 38.487 0.130 0.000 1.078 139 N HN 0.188 nan 8.380 nan 0.000 0.471 140 L N 1.603 122.947 121.223 0.203 0.000 2.465 140 L HA -0.093 4.248 4.340 0.001 0.000 0.224 140 L C 1.929 178.981 176.870 0.303 0.000 1.145 140 L CA 0.708 55.690 54.840 0.236 0.000 0.834 140 L CB -0.336 41.868 42.059 0.242 0.000 0.944 140 L HN 0.723 nan 8.230 nan 0.000 0.451 141 H N -2.995 116.167 119.070 0.154 0.000 2.559 141 H HA 0.036 4.592 4.556 0.000 0.000 0.273 141 H C 1.747 177.168 175.328 0.156 0.000 1.000 141 H CA 0.523 56.682 56.048 0.185 0.000 1.195 141 H CB -0.002 29.870 29.762 0.184 0.000 1.368 141 H HN 0.197 nan 8.280 nan 0.000 0.592 142 G N 0.058 108.972 108.800 0.190 0.000 3.233 142 G HA2 0.034 3.994 3.960 0.001 0.000 0.234 142 G HA3 0.034 3.994 3.960 0.001 0.000 0.234 142 G C 0.895 175.833 174.900 0.063 0.000 1.137 142 G CA -0.257 44.854 45.100 0.018 0.000 0.763 142 G HN 0.466 nan 8.290 nan 0.000 0.549 143 Q N -0.238 119.641 119.800 0.132 0.000 2.164 143 Q HA 0.087 4.427 4.340 0.001 0.000 0.226 143 Q C -1.031 175.086 176.000 0.195 0.000 0.813 143 Q CA -0.646 55.242 55.803 0.142 0.000 0.978 143 Q CB 0.943 29.819 28.738 0.230 0.000 1.149 143 Q HN 0.285 nan 8.270 nan 0.000 0.489 144 P HA -0.140 nan 4.420 nan 0.000 0.216 144 P C 1.344 178.718 177.300 0.124 0.000 1.150 144 P CA 1.160 64.381 63.100 0.202 0.000 0.837 144 P CB 0.170 32.022 31.700 0.254 0.000 0.786 145 V N 1.320 121.180 119.914 -0.091 0.000 2.515 145 V HA -0.188 3.933 4.120 0.001 0.000 0.250 145 V C 2.928 178.967 176.094 -0.091 0.000 1.058 145 V CA 2.270 64.448 62.300 -0.202 0.000 1.064 145 V CB -1.730 29.829 31.823 -0.440 0.000 0.675 145 V HN 0.295 nan 8.190 nan 0.000 0.461 146 S N -0.144 115.513 115.700 -0.072 0.000 2.419 146 S HA -0.148 4.322 4.470 0.001 0.000 0.233 146 S C 1.802 176.282 174.600 -0.201 0.000 1.016 146 S CA 1.304 59.412 58.200 -0.153 0.000 0.974 146 S CB -0.699 62.362 63.200 -0.232 0.000 0.786 146 S HN 0.493 nan 8.310 nan 0.000 0.492 147 F N 1.288 121.152 119.950 -0.143 0.000 2.456 147 F HA 0.347 4.874 4.527 0.000 0.000 0.298 147 F C 1.907 177.628 175.800 -0.132 0.000 1.104 147 F CA 0.550 58.450 58.000 -0.166 0.000 1.435 147 F CB -0.161 38.724 39.000 -0.193 0.000 1.078 147 F HN 0.181 nan 8.300 nan 0.000 0.546 148 L N -0.816 120.444 121.223 0.063 0.000 2.416 148 L HA 0.089 4.429 4.340 0.001 0.000 0.216 148 L C 0.435 177.289 176.870 -0.027 0.000 1.098 148 L CA 0.105 54.956 54.840 0.017 0.000 0.840 148 L CB -0.112 41.959 42.059 0.019 0.000 0.981 148 L HN -0.075 nan 8.230 nan 0.000 0.462 149 L N 0.608 121.798 121.223 -0.055 0.000 2.331 149 L HA 0.106 4.447 4.340 0.001 0.000 0.278 149 L C 1.245 178.078 176.870 -0.062 0.000 1.106 149 L CA -0.080 54.723 54.840 -0.062 0.000 0.824 149 L CB 1.204 43.218 42.059 -0.075 0.000 1.142 149 L HN 0.074 nan 8.230 nan 0.000 0.443 150 K N 1.893 122.264 120.400 -0.048 0.000 2.097 150 K HA -0.177 4.143 4.320 0.001 0.000 0.206 150 K C 1.409 177.979 176.600 -0.051 0.000 1.049 150 K CA 1.397 57.657 56.287 -0.046 0.000 0.933 150 K CB 0.085 32.564 32.500 -0.034 0.000 0.717 150 K HN 0.549 nan 8.250 nan 0.000 0.442 151 E N 0.502 120.672 120.200 -0.051 0.000 2.331 151 E HA -0.139 4.211 4.350 0.001 0.000 0.199 151 E C 0.997 177.561 176.600 -0.061 0.000 1.008 151 E CA 0.661 57.030 56.400 -0.051 0.000 0.843 151 E CB 0.082 29.752 29.700 -0.050 0.000 0.761 151 E HN 0.038 nan 8.360 nan 0.000 0.507 152 L N 0.521 121.696 121.223 -0.079 0.000 2.640 152 L HA 0.127 4.467 4.340 0.001 0.000 0.230 152 L C -0.135 176.667 176.870 -0.114 0.000 1.123 152 L CA 0.174 54.955 54.840 -0.099 0.000 0.900 152 L CB -0.402 41.580 42.059 -0.129 0.000 1.146 152 L HN -0.046 nan 8.230 nan 0.000 0.484 153 K N -0.850 119.493 120.400 -0.094 0.000 2.412 153 K HA 0.516 4.837 4.320 0.001 0.000 0.281 153 K C 1.105 177.663 176.600 -0.070 0.000 1.027 153 K CA 0.658 56.892 56.287 -0.088 0.000 0.989 153 K CB 0.265 32.724 32.500 -0.067 0.000 0.935 153 K HN 0.082 nan 8.250 nan 0.000 0.475 154 G N 2.456 111.214 108.800 -0.071 0.000 2.313 154 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 154 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 154 G C 0.672 175.533 174.900 -0.065 0.000 1.023 154 G CA -0.052 45.015 45.100 -0.055 0.000 0.626 154 G HN 0.500 nan 8.290 nan 0.000 0.503 155 K N 0.316 120.662 120.400 -0.090 0.000 2.358 155 K HA 0.399 4.719 4.320 0.001 0.000 0.197 155 K C 0.413 176.926 176.600 -0.146 0.000 1.025 155 K CA 0.116 56.344 56.287 -0.098 0.000 1.104 155 K CB 0.997 33.443 32.500 -0.092 0.000 0.855 155 K HN 0.401 nan 8.250 nan 0.000 0.531 156 I N 4.132 124.589 120.570 -0.188 0.000 2.328 156 I HA 0.238 4.409 4.170 0.001 0.000 0.287 156 I C -2.146 173.866 176.117 -0.176 0.000 1.012 156 I CA -3.207 57.920 61.300 -0.288 0.000 1.195 156 I CB 0.716 38.431 38.000 -0.474 0.000 1.350 156 I HN -0.154 nan 8.210 nan 0.000 0.464 157 P HA 0.109 nan 4.420 nan 0.000 0.271 157 P C -0.569 176.677 177.300 -0.091 0.000 1.244 157 P CA -0.324 62.767 63.100 -0.016 0.000 0.793 157 P CB 0.745 32.547 31.700 0.170 0.000 0.984 158 D N 0.240 120.596 120.400 -0.074 0.000 2.416 158 D HA 0.134 4.774 4.640 0.001 0.000 0.240 158 D C -0.213 175.875 176.300 -0.353 0.000 1.250 158 D CA 0.133 54.059 54.000 -0.123 0.000 0.967 158 D CB -0.367 40.402 40.800 -0.051 0.000 1.059 158 D HN -0.039 nan 8.370 nan 0.000 0.512 159 V N 4.436 124.128 119.914 -0.370 0.000 2.488 159 V HA 0.172 4.293 4.120 0.001 0.000 0.277 159 V C -1.882 174.153 176.094 -0.098 0.000 1.046 159 V CA -1.577 60.395 62.300 -0.547 0.000 0.986 159 V CB 0.946 32.645 31.823 -0.205 0.000 0.989 159 V HN 0.300 nan 8.190 nan 0.000 0.475 160 P HA 0.288 nan 4.420 nan 0.000 0.267 160 P C 0.919 178.268 177.300 0.081 0.000 1.205 160 P CA 1.060 64.169 63.100 0.015 0.000 0.765 160 P CB 0.715 32.433 31.700 0.030 0.000 0.828 161 G N 1.677 110.485 108.800 0.013 0.000 2.218 161 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 161 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 161 G C 0.328 175.074 174.900 -0.257 0.000 0.994 161 G CA -0.412 44.586 45.100 -0.170 0.000 0.637 161 G HN 0.442 nan 8.290 nan 0.000 0.505 162 F N 2.037 121.999 119.950 0.019 0.000 2.698 162 F HA 0.301 4.828 4.527 0.000 0.000 0.304 162 F C 2.110 177.752 175.800 -0.264 0.000 1.108 162 F CA 0.613 58.499 58.000 -0.190 0.000 1.263 162 F CB 0.854 39.740 39.000 -0.191 0.000 1.013 162 F HN 0.214 nan 8.300 nan 0.000 0.532 163 S N 0.227 115.974 115.700 0.078 0.000 2.474 163 S HA -0.177 4.294 4.470 0.001 0.000 0.235 163 S C 1.742 176.369 174.600 0.045 0.000 0.997 163 S CA 0.668 58.899 58.200 0.052 0.000 0.949 163 S CB -0.766 62.484 63.200 0.083 0.000 0.766 163 S HN 0.693 nan 8.310 nan 0.000 0.517 164 W N 1.698 123.023 121.300 0.043 0.000 2.678 164 W HA 0.352 5.012 4.660 0.000 0.000 0.256 164 W C -0.333 176.221 176.519 0.058 0.000 1.280 164 W CA -0.494 56.868 57.345 0.030 0.000 1.345 164 W CB -0.947 28.510 29.460 -0.005 0.000 1.118 164 W HN -0.025 nan 8.180 nan 0.000 0.629 165 V N 3.200 122.632 119.914 -0.803 0.000 2.572 165 V HA 0.158 4.278 4.120 0.001 0.000 0.291 165 V C 0.275 176.235 176.094 -0.223 0.000 1.039 165 V CA 0.722 62.600 62.300 -0.704 0.000 1.055 165 V CB 0.925 32.354 31.823 -0.656 0.000 0.969 165 V HN -0.040 nan 8.190 nan 0.000 0.482 166 T N 6.948 121.432 114.554 -0.118 0.000 2.809 166 T HA 0.409 4.759 4.350 0.001 0.000 0.284 166 T C -2.561 172.118 174.700 -0.035 0.000 0.992 166 T CA -1.004 61.069 62.100 -0.046 0.000 0.957 166 T CB 1.694 70.564 68.868 0.003 0.000 0.942 166 T HN 0.517 nan 8.240 nan 0.000 0.439 167 P HA 0.112 nan 4.420 nan 0.000 0.264 167 P C 0.629 177.920 177.300 -0.015 0.000 1.193 167 P CA -0.227 62.856 63.100 -0.028 0.000 0.763 167 P CB 0.216 31.891 31.700 -0.043 0.000 0.810 168 C N 2.250 121.546 119.300 -0.007 0.000 3.491 168 C HA 0.534 4.995 4.460 0.001 0.000 0.298 168 C C 0.757 175.741 174.990 -0.011 0.000 1.424 168 C CA -0.616 58.401 59.018 -0.001 0.000 1.772 168 C CB -1.429 26.321 27.740 0.017 0.000 2.447 168 C HN 0.587 nan 8.230 nan 0.000 0.670 169 I N -1.247 119.312 120.570 -0.018 0.000 2.828 169 I HA 0.744 4.914 4.170 0.001 0.000 0.302 169 I C -0.537 175.564 176.117 -0.027 0.000 1.101 169 I CA -0.453 60.833 61.300 -0.023 0.000 1.031 169 I CB 2.036 40.021 38.000 -0.026 0.000 1.231 169 I HN -0.111 nan 8.210 nan 0.000 0.427 170 S N 2.252 117.938 115.700 -0.024 0.000 2.654 170 S HA 0.556 5.026 4.470 0.001 0.000 0.283 170 S C 1.203 175.794 174.600 -0.015 0.000 1.180 170 S CA -0.093 58.094 58.200 -0.023 0.000 1.021 170 S CB 1.777 64.964 63.200 -0.021 0.000 1.018 170 S HN 0.883 nan 8.310 nan 0.000 0.532 171 A N 2.203 125.015 122.820 -0.014 0.000 1.986 171 A HA -0.180 4.140 4.320 0.001 0.000 0.220 171 A C 1.928 179.542 177.584 0.050 0.000 1.171 171 A CA 1.738 53.776 52.037 0.002 0.000 0.640 171 A CB -0.597 18.400 19.000 -0.005 0.000 0.811 171 A HN 0.835 nan 8.150 nan 0.000 0.451 172 K N -0.882 119.546 120.400 0.048 0.000 2.525 172 K HA -0.026 4.294 4.320 0.001 0.000 0.192 172 K C -0.393 176.258 176.600 0.084 0.000 1.029 172 K CA 1.099 57.441 56.287 0.092 0.000 1.029 172 K CB -0.012 32.481 32.500 -0.013 0.000 0.814 172 K HN 0.315 nan 8.250 nan 0.000 0.503 173 D N 1.149 121.582 120.400 0.055 0.000 2.368 173 D HA 0.162 4.802 4.640 0.001 0.000 0.218 173 D C -0.049 176.294 176.300 0.070 0.000 1.112 173 D CA 0.007 54.033 54.000 0.044 0.000 0.834 173 D CB 0.404 41.206 40.800 0.002 0.000 0.953 173 D HN 0.295 nan 8.370 nan 0.000 0.505 174 I N 0.411 121.031 120.570 0.084 0.000 2.608 174 I HA 0.311 4.481 4.170 0.001 0.000 0.295 174 I C -1.489 174.644 176.117 0.027 0.000 1.049 174 I CA -0.786 60.517 61.300 0.004 0.000 1.063 174 I CB 2.273 40.174 38.000 -0.166 0.000 1.248 174 I HN -0.389 nan 8.210 nan 0.000 0.424 175 V N 6.880 126.807 119.914 0.021 0.000 2.588 175 V HA 0.419 4.539 4.120 0.001 0.000 0.304 175 V C -1.094 175.035 176.094 0.058 0.000 1.042 175 V CA -0.585 61.744 62.300 0.049 0.000 0.877 175 V CB 1.611 33.533 31.823 0.165 0.000 0.996 175 V HN 0.530 nan 8.190 nan 0.000 0.425 176 Y N 4.230 124.651 120.300 0.201 0.000 2.334 176 Y HA 0.701 5.251 4.550 0.000 0.000 0.328 176 Y C 0.218 176.296 175.900 0.297 0.000 1.130 176 Y CA -0.593 57.657 58.100 0.250 0.000 1.163 176 Y CB 1.474 40.033 38.460 0.165 0.000 1.207 176 Y HN 0.428 nan 8.280 nan 0.000 0.471 177 I N 1.284 122.112 120.570 0.430 0.000 2.534 177 I HA 0.512 4.682 4.170 0.001 0.000 0.288 177 I C 0.428 176.676 176.117 0.217 0.000 1.077 177 I CA -0.430 61.062 61.300 0.320 0.000 1.051 177 I CB 2.191 40.318 38.000 0.212 0.000 1.234 177 I HN 0.792 nan 8.210 nan 0.000 0.425 178 G N 5.012 113.920 108.800 0.180 0.000 2.229 178 G HA2 -0.143 3.817 3.960 0.001 0.000 0.189 178 G HA3 -0.143 3.817 3.960 0.001 0.000 0.189 178 G C 0.031 174.963 174.900 0.053 0.000 1.000 178 G CA -0.751 44.404 45.100 0.091 0.000 0.663 178 G HN 0.421 nan 8.290 nan 0.000 0.493 179 L N 0.977 122.237 121.223 0.062 0.000 2.490 179 L HA 0.441 4.782 4.340 0.001 0.000 0.274 179 L C 1.694 178.534 176.870 -0.050 0.000 1.201 179 L CA 0.976 55.796 54.840 -0.033 0.000 0.869 179 L CB 0.488 42.492 42.059 -0.092 0.000 1.123 179 L HN 0.554 nan 8.230 nan 0.000 0.484 180 R N 0.144 120.580 120.500 -0.108 0.000 2.395 180 R HA 0.175 4.515 4.340 0.001 0.000 0.280 180 R C -0.770 175.464 176.300 -0.110 0.000 0.742 180 R CA -0.425 55.622 56.100 -0.088 0.000 0.969 180 R CB 0.249 30.514 30.300 -0.059 0.000 1.679 180 R HN 0.467 nan 8.270 nan 0.000 0.480 181 D N 1.469 121.780 120.400 -0.148 0.000 2.364 181 D HA 0.248 4.888 4.640 0.001 0.000 0.251 181 D C -1.386 174.903 176.300 -0.018 0.000 1.282 181 D CA -0.331 53.627 54.000 -0.070 0.000 0.927 181 D CB 1.792 42.573 40.800 -0.032 0.000 1.267 181 D HN 0.021 nan 8.370 nan 0.000 0.531 182 V N 3.005 122.882 119.914 -0.063 0.000 2.448 182 V HA 0.361 4.482 4.120 0.001 0.000 0.295 182 V C 0.227 176.289 176.094 -0.052 0.000 1.025 182 V CA -0.918 61.335 62.300 -0.078 0.000 0.859 182 V CB 1.852 33.589 31.823 -0.144 0.000 0.988 182 V HN 0.335 nan 8.190 nan 0.000 0.431 183 D N 5.997 126.380 120.400 -0.028 0.000 2.357 183 D HA 0.210 4.851 4.640 0.001 0.000 0.242 183 D C -1.463 174.836 176.300 -0.002 0.000 1.153 183 D CA -1.561 52.430 54.000 -0.016 0.000 0.918 183 D CB 1.271 42.066 40.800 -0.008 0.000 1.181 183 D HN 0.234 nan 8.370 nan 0.000 0.435 184 P HA -0.095 nan 4.420 nan 0.000 0.215 184 P C 1.387 178.731 177.300 0.074 0.000 1.157 184 P CA 1.378 64.499 63.100 0.035 0.000 0.868 184 P CB 0.135 31.838 31.700 0.005 0.000 0.788 185 G N -0.087 108.732 108.800 0.033 0.000 2.422 185 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 185 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 185 G C 1.473 176.420 174.900 0.078 0.000 1.146 185 G CA 0.522 45.651 45.100 0.048 0.000 0.769 185 G HN 0.283 nan 8.290 nan 0.000 0.547 186 E N -0.525 119.689 120.200 0.023 0.000 2.051 186 E HA -0.158 4.192 4.350 0.001 0.000 0.192 186 E C 2.133 178.709 176.600 -0.040 0.000 0.991 186 E CA 0.744 57.124 56.400 -0.032 0.000 0.799 186 E CB -0.326 29.328 29.700 -0.077 0.000 0.748 186 E HN 0.563 nan 8.360 nan 0.000 0.449 187 H N -0.302 118.708 119.070 -0.101 0.000 2.353 187 H HA -0.184 4.373 4.556 0.001 0.000 0.300 187 H C 2.102 177.391 175.328 -0.065 0.000 1.090 187 H CA 1.644 57.612 56.048 -0.132 0.000 1.327 187 H CB -0.038 29.663 29.762 -0.102 0.000 1.383 187 H HN 0.227 nan 8.280 nan 0.000 0.508 188 Y N 1.298 121.546 120.300 -0.085 0.000 2.128 188 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 188 Y C 2.514 178.330 175.900 -0.139 0.000 1.154 188 Y CA 1.880 59.912 58.100 -0.113 0.000 1.149 188 Y CB -0.567 37.863 38.460 -0.050 0.000 0.976 188 Y HN 0.124 nan 8.280 nan 0.000 0.505 189 I N -0.258 120.254 120.570 -0.097 0.000 2.226 189 I HA -0.342 3.828 4.170 0.001 0.000 0.245 189 I C 2.361 178.334 176.117 -0.241 0.000 1.100 189 I CA 1.288 62.478 61.300 -0.183 0.000 1.374 189 I CB -0.490 37.469 38.000 -0.068 0.000 1.057 189 I HN 0.276 nan 8.210 nan 0.000 0.413 190 L N 0.385 121.459 121.223 -0.248 0.000 2.012 190 L HA -0.243 4.097 4.340 0.001 0.000 0.210 190 L C 2.639 179.384 176.870 -0.209 0.000 1.073 190 L CA 1.376 56.082 54.840 -0.223 0.000 0.748 190 L CB -0.635 41.212 42.059 -0.355 0.000 0.891 190 L HN 0.196 nan 8.230 nan 0.000 0.431 191 K N -0.688 119.509 120.400 -0.339 0.000 2.103 191 K HA -0.042 4.279 4.320 0.001 0.000 0.204 191 K C 2.109 178.539 176.600 -0.283 0.000 1.052 191 K CA 1.329 57.448 56.287 -0.281 0.000 0.945 191 K CB -0.609 31.693 32.500 -0.331 0.000 0.722 191 K HN 0.282 nan 8.250 nan 0.000 0.443 192 T N 2.039 116.331 114.554 -0.437 0.000 2.812 192 T HA 0.016 4.366 4.350 0.001 0.000 0.264 192 T C 1.845 176.407 174.700 -0.230 0.000 1.042 192 T CA 0.822 62.676 62.100 -0.409 0.000 1.140 192 T CB -0.017 68.427 68.868 -0.707 0.000 0.870 192 T HN 0.088 nan 8.240 nan 0.000 0.445 193 L N 0.314 121.421 121.223 -0.193 0.000 2.554 193 L HA 0.256 4.596 4.340 0.001 0.000 0.226 193 L C 1.696 178.526 176.870 -0.067 0.000 1.137 193 L CA 0.263 55.038 54.840 -0.109 0.000 0.863 193 L CB -0.474 41.533 42.059 -0.086 0.000 0.985 193 L HN 0.473 nan 8.230 nan 0.000 0.451 194 G N 1.461 110.218 108.800 -0.072 0.000 2.225 194 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 194 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 194 G C 0.165 175.066 174.900 0.001 0.000 1.060 194 G CA -0.201 44.876 45.100 -0.038 0.000 0.833 194 G HN 0.280 nan 8.290 nan 0.000 0.498 195 I N -0.328 120.257 120.570 0.024 0.000 2.634 195 I HA 0.219 4.390 4.170 0.001 0.000 0.284 195 I C 0.872 177.018 176.117 0.047 0.000 1.124 195 I CA -0.313 61.032 61.300 0.074 0.000 1.417 195 I CB 0.899 38.977 38.000 0.131 0.000 1.396 195 I HN 0.106 nan 8.210 nan 0.000 0.571 196 K N 6.857 127.201 120.400 -0.094 0.000 2.258 196 K HA 0.319 4.639 4.320 0.001 0.000 0.284 196 K C -1.364 175.103 176.600 -0.222 0.000 1.051 196 K CA -0.041 55.992 56.287 -0.422 0.000 0.923 196 K CB 0.418 32.318 32.500 -1.001 0.000 1.046 196 K HN 0.413 nan 8.250 nan 0.000 0.474 197 Y N 1.114 121.161 120.300 -0.422 0.000 2.544 197 Y HA 0.593 5.143 4.550 0.001 0.000 0.342 197 Y C -1.443 174.096 175.900 -0.602 0.000 1.062 197 Y CA -1.531 56.425 58.100 -0.239 0.000 1.023 197 Y CB 1.024 39.452 38.460 -0.053 0.000 1.308 197 Y HN 0.286 nan 8.280 nan 0.000 0.457 198 F N 2.374 122.440 119.950 0.194 0.000 2.443 198 F HA 0.498 5.025 4.527 0.000 0.000 0.369 198 F C 0.528 176.442 175.800 0.189 0.000 1.090 198 F CA -0.785 57.289 58.000 0.122 0.000 1.129 198 F CB 1.358 40.396 39.000 0.063 0.000 1.367 198 F HN 0.699 nan 8.300 nan 0.000 0.465 199 S N 2.447 118.345 115.700 0.330 0.000 2.606 199 S HA 0.125 4.595 4.470 0.001 0.000 0.257 199 S C 1.490 176.190 174.600 0.167 0.000 1.327 199 S CA -0.751 57.573 58.200 0.206 0.000 0.984 199 S CB 0.727 64.019 63.200 0.153 0.000 0.941 199 S HN 0.525 nan 8.310 nan 0.000 0.576 200 M N 0.964 120.624 119.600 0.101 0.000 2.267 200 M HA -0.078 4.402 4.480 0.001 0.000 0.263 200 M C 2.200 178.550 176.300 0.083 0.000 1.063 200 M CA 1.526 56.876 55.300 0.085 0.000 1.090 200 M CB -2.410 30.221 32.600 0.051 0.000 1.392 200 M HN 0.849 nan 8.290 nan 0.000 0.422 201 T N 0.425 115.028 114.554 0.081 0.000 2.720 201 T HA -0.159 4.191 4.350 0.001 0.000 0.268 201 T C 1.701 176.456 174.700 0.091 0.000 1.037 201 T CA 1.589 63.733 62.100 0.074 0.000 1.144 201 T CB -0.132 68.778 68.868 0.068 0.000 0.864 201 T HN 0.313 nan 8.240 nan 0.000 0.444 202 E N 0.597 120.876 120.200 0.133 0.000 2.106 202 E HA -0.026 4.324 4.350 0.001 0.000 0.192 202 E C 2.320 179.017 176.600 0.161 0.000 0.984 202 E CA 0.405 56.908 56.400 0.171 0.000 0.806 202 E CB -0.614 29.257 29.700 0.285 0.000 0.750 202 E HN 0.268 nan 8.360 nan 0.000 0.458 203 V N 1.638 121.640 119.914 0.146 0.000 2.427 203 V HA -0.235 3.886 4.120 0.001 0.000 0.248 203 V C 1.422 177.546 176.094 0.051 0.000 1.051 203 V CA 1.877 64.227 62.300 0.082 0.000 1.048 203 V CB -0.456 31.413 31.823 0.076 0.000 0.666 203 V HN 0.213 nan 8.190 nan 0.000 0.456 204 D N -0.135 120.299 120.400 0.057 0.000 2.117 204 D HA -0.167 4.474 4.640 0.001 0.000 0.197 204 D C 2.267 178.587 176.300 0.032 0.000 0.987 204 D CA 1.336 55.359 54.000 0.038 0.000 0.829 204 D CB -0.262 40.562 40.800 0.039 0.000 0.961 204 D HN 0.361 nan 8.370 nan 0.000 0.460 205 R N 0.313 120.840 120.500 0.044 0.000 2.073 205 R HA -0.052 4.288 4.340 0.001 0.000 0.234 205 R C 2.176 178.494 176.300 0.029 0.000 1.134 205 R CA 1.048 57.170 56.100 0.038 0.000 0.952 205 R CB -0.143 30.186 30.300 0.049 0.000 0.850 205 R HN 0.181 nan 8.270 nan 0.000 0.433 206 L N -0.794 120.450 121.223 0.035 0.000 2.408 206 L HA 0.310 4.650 4.340 0.001 0.000 0.215 206 L C 0.766 177.626 176.870 -0.016 0.000 1.081 206 L CA 0.277 55.128 54.840 0.018 0.000 0.840 206 L CB 0.247 42.326 42.059 0.034 0.000 1.002 206 L HN 0.527 nan 8.230 nan 0.000 0.468 207 G N 0.453 109.239 108.800 -0.023 0.000 2.721 207 G HA2 -0.231 3.729 3.960 0.001 0.000 0.686 207 G HA3 -0.231 3.729 3.960 0.001 0.000 0.686 207 G C 0.004 174.850 174.900 -0.090 0.000 1.236 207 G CA -0.262 44.803 45.100 -0.059 0.000 0.786 207 G HN -0.000 nan 8.290 nan 0.000 0.616 208 I N 2.278 122.777 120.570 -0.119 0.000 2.567 208 I HA 0.087 4.258 4.170 0.001 0.000 0.257 208 I C 2.508 178.550 176.117 -0.124 0.000 1.184 208 I CA 2.834 64.069 61.300 -0.109 0.000 1.451 208 I CB -0.562 37.388 38.000 -0.083 0.000 1.089 208 I HN 0.906 nan 8.210 nan 0.000 0.441 209 G N 0.040 108.694 108.800 -0.243 0.000 2.433 209 G HA2 -0.349 3.611 3.960 0.001 0.000 0.216 209 G HA3 -0.349 3.611 3.960 0.001 0.000 0.216 209 G C 1.741 176.629 174.900 -0.020 0.000 1.186 209 G CA 1.023 46.037 45.100 -0.143 0.000 0.779 209 G HN 0.345 nan 8.290 nan 0.000 0.543 210 K N 0.177 120.539 120.400 -0.064 0.000 2.097 210 K HA 0.027 4.347 4.320 0.001 0.000 0.205 210 K C 2.506 179.019 176.600 -0.145 0.000 1.050 210 K CA 1.032 57.284 56.287 -0.059 0.000 0.938 210 K CB -0.582 31.895 32.500 -0.039 0.000 0.718 210 K HN 0.146 nan 8.250 nan 0.000 0.442 211 V N 0.830 120.599 119.914 -0.241 0.000 2.282 211 V HA -0.313 3.808 4.120 0.001 0.000 0.249 211 V C 2.356 178.165 176.094 -0.475 0.000 1.057 211 V CA 1.880 63.819 62.300 -0.601 0.000 1.032 211 V CB -0.451 31.064 31.823 -0.513 0.000 0.645 211 V HN 0.394 nan 8.190 nan 0.000 0.447 212 M N -0.793 118.710 119.600 -0.163 0.000 2.200 212 M HA -0.112 4.368 4.480 0.001 0.000 0.265 212 M C 2.155 178.429 176.300 -0.043 0.000 1.066 212 M CA 1.492 56.752 55.300 -0.066 0.000 1.127 212 M CB -1.209 31.432 32.600 0.068 0.000 1.379 212 M HN 0.519 nan 8.290 nan 0.000 0.420 213 E N 0.813 121.001 120.200 -0.020 0.000 2.058 213 E HA -0.223 4.127 4.350 0.001 0.000 0.194 213 E C 1.714 178.320 176.600 0.010 0.000 0.997 213 E CA 1.662 58.064 56.400 0.004 0.000 0.801 213 E CB 0.099 29.807 29.700 0.013 0.000 0.746 213 E HN 0.577 nan 8.360 nan 0.000 0.450 214 E N -0.499 119.689 120.200 -0.021 0.000 2.152 214 E HA -0.116 4.235 4.350 0.001 0.000 0.192 214 E C 2.157 178.841 176.600 0.140 0.000 0.983 214 E CA 1.292 57.737 56.400 0.076 0.000 0.818 214 E CB -0.033 29.761 29.700 0.155 0.000 0.758 214 E HN 0.233 nan 8.360 nan 0.000 0.467 215 T N 1.654 116.221 114.554 0.021 0.000 2.708 215 T HA -0.099 4.251 4.350 0.001 0.000 0.266 215 T C 1.936 176.739 174.700 0.172 0.000 1.037 215 T CA 0.852 63.037 62.100 0.142 0.000 1.146 215 T CB -0.113 68.771 68.868 0.027 0.000 0.865 215 T HN 0.081 nan 8.240 nan 0.000 0.435 216 L N 0.683 121.959 121.223 0.089 0.000 2.109 216 L HA -0.030 4.310 4.340 0.001 0.000 0.207 216 L C 2.845 179.766 176.870 0.085 0.000 1.086 216 L CA 1.045 55.929 54.840 0.073 0.000 0.760 216 L CB -0.540 41.533 42.059 0.023 0.000 0.910 216 L HN 0.292 nan 8.230 nan 0.000 0.437 217 S N -0.567 115.190 115.700 0.095 0.000 2.383 217 S HA -0.259 4.211 4.470 0.001 0.000 0.227 217 S C 2.120 176.790 174.600 0.116 0.000 1.026 217 S CA 0.956 59.208 58.200 0.085 0.000 0.981 217 S CB -0.390 62.857 63.200 0.079 0.000 0.818 217 S HN 0.473 nan 8.310 nan 0.000 0.472 218 Y N 1.502 121.833 120.300 0.052 0.000 2.165 218 Y HA -0.005 4.546 4.550 0.001 0.000 0.286 218 Y C 1.885 177.806 175.900 0.036 0.000 1.155 218 Y CA 1.880 60.011 58.100 0.052 0.000 1.164 218 Y CB -0.195 38.318 38.460 0.088 0.000 0.978 218 Y HN 0.280 nan 8.280 nan 0.000 0.513 219 L N -0.949 120.357 121.223 0.137 0.000 2.249 219 L HA -0.033 4.307 4.340 0.001 0.000 0.207 219 L C 1.546 178.402 176.870 -0.023 0.000 1.090 219 L CA 0.565 55.425 54.840 0.034 0.000 0.802 219 L CB -0.032 42.097 42.059 0.117 0.000 0.947 219 L HN 0.239 nan 8.230 nan 0.000 0.453 220 L N -1.720 119.502 121.223 -0.002 0.000 2.731 220 L HA 0.242 4.582 4.340 0.001 0.000 0.240 220 L C 2.320 179.176 176.870 -0.023 0.000 1.120 220 L CA 0.172 55.004 54.840 -0.014 0.000 0.913 220 L CB -0.166 41.891 42.059 -0.004 0.000 1.213 220 L HN 0.129 nan 8.230 nan 0.000 0.515 221 G N 1.385 110.170 108.800 -0.026 0.000 2.491 221 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 221 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 221 G C 1.652 176.533 174.900 -0.032 0.000 1.180 221 G CA 1.190 46.276 45.100 -0.022 0.000 0.774 221 G HN 0.378 nan 8.290 nan 0.000 0.562 222 R N 0.407 120.877 120.500 -0.050 0.000 2.090 222 R HA 0.050 4.390 4.340 0.001 0.000 0.228 222 R C -0.127 176.152 176.300 -0.034 0.000 1.110 222 R CA 1.429 57.502 56.100 -0.045 0.000 0.973 222 R CB 0.012 30.275 30.300 -0.061 0.000 0.869 222 R HN 0.382 nan 8.270 nan 0.000 0.440 223 K N -0.443 119.937 120.400 -0.034 0.000 2.639 223 K HA 0.320 4.640 4.320 0.001 0.000 0.279 223 K C -1.724 174.861 176.600 -0.024 0.000 0.976 223 K CA -1.127 55.145 56.287 -0.025 0.000 0.861 223 K CB 0.279 32.766 32.500 -0.022 0.000 1.436 223 K HN -0.233 nan 8.250 nan 0.000 0.400 224 K N 1.566 121.953 120.400 -0.020 0.000 2.355 224 K HA 0.516 4.836 4.320 0.001 0.000 0.270 224 K C -0.173 176.415 176.600 -0.020 0.000 1.003 224 K CA -0.221 56.052 56.287 -0.022 0.000 0.957 224 K CB 0.180 32.666 32.500 -0.024 0.000 0.939 224 K HN 0.841 nan 8.250 nan 0.000 0.482 225 R N 0.191 120.677 120.500 -0.023 0.000 2.716 225 R HA 0.476 4.817 4.340 0.001 0.000 0.271 225 R C -2.983 173.298 176.300 -0.033 0.000 1.028 225 R CA -1.802 54.284 56.100 -0.023 0.000 0.883 225 R CB -0.442 29.847 30.300 -0.018 0.000 1.250 225 R HN 0.215 nan 8.270 nan 0.000 0.465 226 P HA 0.137 nan 4.420 nan 0.000 0.268 226 P C -0.520 176.779 177.300 -0.002 0.000 1.205 226 P CA -0.134 62.931 63.100 -0.058 0.000 0.771 226 P CB 0.408 32.024 31.700 -0.139 0.000 0.858 227 I N 2.770 123.365 120.570 0.041 0.000 2.359 227 I HA 0.233 4.403 4.170 0.001 0.000 0.294 227 I C 0.273 176.503 176.117 0.187 0.000 0.987 227 I CA -0.440 60.910 61.300 0.084 0.000 1.225 227 I CB 0.759 38.785 38.000 0.043 0.000 1.366 227 I HN 0.467 nan 8.210 nan 0.000 0.466 228 H N 5.883 125.031 119.070 0.131 0.000 2.541 228 H HA 0.469 5.025 4.556 0.000 0.000 0.316 228 H C -1.029 174.384 175.328 0.141 0.000 1.043 228 H CA -0.648 55.524 56.048 0.207 0.000 1.232 228 H CB 1.312 31.216 29.762 0.236 0.000 1.406 228 H HN 0.423 nan 8.280 nan 0.000 0.469 229 L N 4.699 125.910 121.223 -0.019 0.000 2.262 229 L HA 0.374 4.714 4.340 0.001 0.000 0.288 229 L C -0.625 176.282 176.870 0.062 0.000 1.035 229 L CA 0.085 54.962 54.840 0.062 0.000 0.820 229 L CB 1.169 43.235 42.059 0.012 0.000 1.204 229 L HN 0.534 nan 8.230 nan 0.000 0.424 230 S N 5.519 121.298 115.700 0.132 0.000 2.474 230 S HA 0.448 4.918 4.470 0.001 0.000 0.320 230 S C -0.920 173.585 174.600 -0.158 0.000 1.067 230 S CA -0.392 57.794 58.200 -0.024 0.000 1.127 230 S CB -0.214 62.839 63.200 -0.245 0.000 0.971 230 S HN 0.454 nan 8.310 nan 0.000 0.472 231 F N 4.629 124.445 119.950 -0.223 0.000 2.361 231 F HA 0.384 4.911 4.527 -0.000 0.000 0.364 231 F C -0.012 175.628 175.800 -0.266 0.000 1.117 231 F CA -1.036 56.851 58.000 -0.188 0.000 1.071 231 F CB 0.831 39.758 39.000 -0.122 0.000 1.188 231 F HN 0.398 nan 8.300 nan 0.000 0.464 232 D N 4.909 125.126 120.400 -0.305 0.000 2.280 232 D HA 0.107 4.747 4.640 0.001 0.000 0.243 232 D C 1.233 177.498 176.300 -0.059 0.000 1.129 232 D CA -0.184 53.691 54.000 -0.209 0.000 0.848 232 D CB 1.725 42.470 40.800 -0.091 0.000 1.107 232 D HN 0.445 nan 8.370 nan 0.000 0.471 233 V N 1.886 121.873 119.914 0.122 0.000 2.867 233 V HA -0.185 3.935 4.120 0.001 0.000 0.260 233 V C 1.344 177.519 176.094 0.134 0.000 1.099 233 V CA 1.822 64.251 62.300 0.215 0.000 1.122 233 V CB -0.787 31.157 31.823 0.201 0.000 0.708 233 V HN 0.556 nan 8.190 nan 0.000 0.490 234 D N 1.289 121.752 120.400 0.105 0.000 2.378 234 D HA 0.053 4.693 4.640 0.001 0.000 0.227 234 D C 1.954 178.285 176.300 0.052 0.000 1.012 234 D CA 1.033 55.102 54.000 0.116 0.000 0.905 234 D CB -0.478 40.434 40.800 0.187 0.000 0.895 234 D HN 0.444 nan 8.370 nan 0.000 0.532 235 G N 0.217 109.003 108.800 -0.024 0.000 2.422 235 G HA2 -0.008 3.952 3.960 0.001 0.000 0.218 235 G HA3 -0.008 3.952 3.960 0.001 0.000 0.218 235 G C 0.839 175.734 174.900 -0.009 0.000 1.140 235 G CA 0.055 45.107 45.100 -0.081 0.000 0.775 235 G HN 0.293 nan 8.290 nan 0.000 0.545 236 L N 0.530 121.792 121.223 0.066 0.000 2.436 236 L HA 0.255 4.595 4.340 0.001 0.000 0.265 236 L C 0.203 177.199 176.870 0.210 0.000 1.168 236 L CA -0.851 54.096 54.840 0.179 0.000 0.815 236 L CB 0.704 42.922 42.059 0.264 0.000 1.109 236 L HN 0.034 nan 8.230 nan 0.000 0.462 237 D N 1.689 122.268 120.400 0.299 0.000 2.449 237 D HA 0.018 4.659 4.640 0.001 0.000 0.236 237 D C -1.664 174.731 176.300 0.158 0.000 1.149 237 D CA -0.837 53.292 54.000 0.215 0.000 0.878 237 D CB 1.028 41.973 40.800 0.242 0.000 1.198 237 D HN 0.226 nan 8.370 nan 0.000 0.446 238 P HA -0.114 nan 4.420 nan 0.000 0.228 238 P C 0.800 178.065 177.300 -0.059 0.000 1.151 238 P CA 0.793 63.913 63.100 0.033 0.000 0.770 238 P CB -0.043 31.670 31.700 0.021 0.000 0.786 239 S N -2.470 113.103 115.700 -0.211 0.000 2.481 239 S HA -0.031 4.439 4.470 0.001 0.000 0.231 239 S C 1.359 175.590 174.600 -0.615 0.000 0.996 239 S CA 0.677 58.609 58.200 -0.445 0.000 0.942 239 S CB -1.133 61.701 63.200 -0.610 0.000 0.768 239 S HN 0.026 nan 8.310 nan 0.000 0.520 240 F N 2.341 122.347 119.950 0.093 0.000 2.553 240 F HA 0.261 4.789 4.527 0.002 0.000 0.282 240 F C 1.441 177.320 175.800 0.130 0.000 1.089 240 F CA 0.481 58.560 58.000 0.132 0.000 1.411 240 F CB -0.212 38.917 39.000 0.215 0.000 1.125 240 F HN 0.268 nan 8.300 nan 0.000 0.610 241 T N -1.769 112.945 114.554 0.266 0.000 3.514 241 T HA 0.284 4.634 4.350 0.001 0.000 0.259 241 T C -2.105 172.671 174.700 0.127 0.000 1.466 241 T CA -1.592 60.625 62.100 0.195 0.000 1.562 241 T CB 0.630 69.626 68.868 0.215 0.000 0.924 241 T HN -0.123 nan 8.240 nan 0.000 0.678 242 P HA 0.094 nan 4.420 nan 0.000 0.221 242 P C 0.718 178.057 177.300 0.066 0.000 1.150 242 P CA 0.411 63.548 63.100 0.061 0.000 0.800 242 P CB -0.068 31.652 31.700 0.033 0.000 0.787 243 A N 0.066 122.928 122.820 0.071 0.000 2.990 243 A HA 0.419 4.739 4.320 0.001 0.000 0.282 243 A C 0.201 177.831 177.584 0.076 0.000 1.688 243 A CA 0.264 52.340 52.037 0.065 0.000 1.391 243 A CB -1.028 18.007 19.000 0.058 0.000 1.112 243 A HN 0.152 nan 8.150 nan 0.000 0.588 244 T N -0.307 114.296 114.554 0.081 0.000 2.853 244 T HA 0.498 4.848 4.350 0.001 0.000 0.311 244 T C 1.276 176.034 174.700 0.098 0.000 1.307 244 T CA 0.274 62.432 62.100 0.097 0.000 1.019 244 T CB 1.230 70.168 68.868 0.117 0.000 1.264 244 T HN 0.583 nan 8.240 nan 0.000 0.497 245 G N 0.966 109.834 108.800 0.112 0.000 2.408 245 G HA2 0.075 4.035 3.960 0.001 0.000 0.217 245 G HA3 0.075 4.035 3.960 0.001 0.000 0.217 245 G C 0.694 175.664 174.900 0.117 0.000 1.150 245 G CA 1.291 46.454 45.100 0.105 0.000 0.776 245 G HN 1.054 nan 8.290 nan 0.000 0.542 246 T N -0.440 114.205 114.554 0.153 0.000 3.504 246 T HA 0.516 4.866 4.350 0.001 0.000 0.286 246 T C -3.009 171.813 174.700 0.203 0.000 1.530 246 T CA -1.668 60.533 62.100 0.169 0.000 1.652 246 T CB 2.187 71.149 68.868 0.158 0.000 0.895 246 T HN 0.001 nan 8.240 nan 0.000 0.674 247 P HA 0.437 nan 4.420 nan 0.000 0.271 247 P C -0.628 176.728 177.300 0.093 0.000 1.216 247 P CA -0.355 62.812 63.100 0.113 0.000 0.776 247 P CB 1.296 33.044 31.700 0.080 0.000 0.881 248 V N 3.117 123.068 119.914 0.062 0.000 2.577 248 V HA 0.218 4.338 4.120 0.001 0.000 0.303 248 V C 0.705 176.810 176.094 0.018 0.000 1.042 248 V CA -1.016 61.301 62.300 0.027 0.000 0.872 248 V CB 1.832 33.639 31.823 -0.027 0.000 0.998 248 V HN 0.516 nan 8.190 nan 0.000 0.423 249 V N 1.581 121.505 119.914 0.017 0.000 3.237 249 V HA 0.775 4.895 4.120 0.001 0.000 0.305 249 V C 1.200 177.305 176.094 0.019 0.000 1.096 249 V CA 0.602 62.912 62.300 0.016 0.000 1.130 249 V CB 0.551 32.380 31.823 0.010 0.000 1.048 249 V HN 2.021 nan 8.190 nan 0.000 0.484 250 G N 1.057 109.875 108.800 0.029 0.000 2.171 250 G HA2 0.004 3.964 3.960 0.001 0.000 0.238 250 G HA3 0.004 3.964 3.960 0.001 0.000 0.238 250 G C 0.410 175.341 174.900 0.051 0.000 1.039 250 G CA 0.173 45.295 45.100 0.037 0.000 0.759 250 G HN 1.772 nan 8.290 nan 0.000 0.501 251 G N -1.182 107.663 108.800 0.075 0.000 2.525 251 G HA2 0.665 4.625 3.960 0.001 0.000 0.287 251 G HA3 0.665 4.625 3.960 0.001 0.000 0.287 251 G C 0.521 175.495 174.900 0.124 0.000 1.350 251 G CA -1.048 44.106 45.100 0.089 0.000 1.039 251 G HN 0.673 nan 8.290 nan 0.000 0.513 252 L N 0.610 121.900 121.223 0.112 0.000 2.456 252 L HA 0.236 4.576 4.340 0.001 0.000 0.272 252 L C 1.532 178.496 176.870 0.157 0.000 1.189 252 L CA -0.439 54.465 54.840 0.108 0.000 0.846 252 L CB 0.702 42.805 42.059 0.074 0.000 1.111 252 L HN 0.717 nan 8.230 nan 0.000 0.475 253 T N -1.326 113.292 114.554 0.107 0.000 2.788 253 T HA 0.050 4.401 4.350 0.001 0.000 0.280 253 T C 0.902 175.435 174.700 -0.278 0.000 0.984 253 T CA -0.246 61.873 62.100 0.032 0.000 0.972 253 T CB 0.563 69.471 68.868 0.067 0.000 1.039 253 T HN 0.516 nan 8.240 nan 0.000 0.530 254 Y N 1.213 120.859 120.300 -1.091 0.000 2.128 254 Y HA -0.125 4.426 4.550 0.001 0.000 0.284 254 Y C 2.868 178.581 175.900 -0.311 0.000 1.154 254 Y CA 1.642 59.267 58.100 -0.792 0.000 1.149 254 Y CB -0.205 37.625 38.460 -1.050 0.000 0.976 254 Y HN 0.614 nan 8.280 nan 0.000 0.505 255 R N 0.199 120.670 120.500 -0.048 0.000 2.096 255 R HA -0.219 4.122 4.340 0.001 0.000 0.240 255 R C 2.206 178.510 176.300 0.006 0.000 1.139 255 R CA 2.162 58.266 56.100 0.007 0.000 0.952 255 R CB -0.390 29.928 30.300 0.031 0.000 0.854 255 R HN 0.483 nan 8.270 nan 0.000 0.436 256 E N -0.706 119.494 120.200 0.001 0.000 2.077 256 E HA -0.142 4.209 4.350 0.001 0.000 0.193 256 E C 2.075 178.722 176.600 0.079 0.000 0.989 256 E CA 1.138 57.572 56.400 0.056 0.000 0.800 256 E CB -0.175 29.551 29.700 0.044 0.000 0.746 256 E HN 0.525 nan 8.360 nan 0.000 0.452 257 G N 0.866 109.675 108.800 0.016 0.000 2.408 257 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 257 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 257 G C 1.534 176.410 174.900 -0.039 0.000 1.150 257 G CA 0.300 45.445 45.100 0.075 0.000 0.776 257 G HN 0.092 nan 8.290 nan 0.000 0.542 258 L N -1.086 120.047 121.223 -0.151 0.000 2.141 258 L HA -0.019 4.321 4.340 0.001 0.000 0.209 258 L C 2.537 179.372 176.870 -0.059 0.000 1.094 258 L CA 0.840 55.584 54.840 -0.159 0.000 0.763 258 L CB -0.394 41.555 42.059 -0.183 0.000 0.908 258 L HN 0.257 nan 8.230 nan 0.000 0.437 259 Y N 0.914 121.170 120.300 -0.073 0.000 2.145 259 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 259 Y C 2.428 178.311 175.900 -0.028 0.000 1.145 259 Y CA 1.477 59.552 58.100 -0.042 0.000 1.148 259 Y CB -0.157 38.284 38.460 -0.033 0.000 0.981 259 Y HN -0.025 nan 8.280 nan 0.000 0.507 260 I N -0.296 120.290 120.570 0.028 0.000 2.151 260 I HA -0.412 3.758 4.170 0.001 0.000 0.243 260 I C 2.414 178.474 176.117 -0.094 0.000 1.080 260 I CA 2.279 63.575 61.300 -0.007 0.000 1.339 260 I CB -0.751 37.319 38.000 0.117 0.000 1.039 260 I HN 0.396 nan 8.210 nan 0.000 0.409 261 T N -2.429 112.068 114.554 -0.095 0.000 2.942 261 T HA -0.073 4.277 4.350 0.001 0.000 0.265 261 T C 1.627 176.236 174.700 -0.152 0.000 1.062 261 T CA 0.831 62.849 62.100 -0.137 0.000 1.139 261 T CB -0.338 68.404 68.868 -0.209 0.000 0.883 261 T HN 0.381 nan 8.240 nan 0.000 0.468 262 E N 0.893 120.981 120.200 -0.187 0.000 2.072 262 E HA -0.112 4.238 4.350 0.001 0.000 0.191 262 E C 2.471 178.976 176.600 -0.159 0.000 0.985 262 E CA 0.992 57.300 56.400 -0.154 0.000 0.801 262 E CB -0.008 29.577 29.700 -0.191 0.000 0.750 262 E HN 0.441 nan 8.360 nan 0.000 0.452 263 E N 0.518 120.526 120.200 -0.321 0.000 2.107 263 E HA -0.118 4.232 4.350 0.001 0.000 0.191 263 E C 2.119 178.627 176.600 -0.152 0.000 0.982 263 E CA 0.645 56.879 56.400 -0.277 0.000 0.809 263 E CB -0.062 29.404 29.700 -0.390 0.000 0.756 263 E HN 0.343 nan 8.360 nan 0.000 0.459 264 I N 0.411 120.908 120.570 -0.122 0.000 2.315 264 I HA -0.283 3.887 4.170 0.001 0.000 0.248 264 I C 2.447 178.508 176.117 -0.093 0.000 1.117 264 I CA 0.936 62.182 61.300 -0.090 0.000 1.404 264 I CB -0.314 37.643 38.000 -0.071 0.000 1.071 264 I HN 0.072 nan 8.210 nan 0.000 0.419 265 Y N 2.250 122.441 120.300 -0.181 0.000 2.128 265 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 265 Y C 2.318 178.148 175.900 -0.116 0.000 1.154 265 Y CA 1.685 59.684 58.100 -0.169 0.000 1.149 265 Y CB -0.324 38.032 38.460 -0.173 0.000 0.976 265 Y HN -0.026 nan 8.280 nan 0.000 0.505 266 K N -0.404 119.837 120.400 -0.265 0.000 2.280 266 K HA -0.131 4.189 4.320 0.001 0.000 0.202 266 K C 1.993 178.421 176.600 -0.286 0.000 1.047 266 K CA 1.581 57.676 56.287 -0.320 0.000 0.942 266 K CB -0.341 32.086 32.500 -0.122 0.000 0.739 266 K HN 0.603 nan 8.250 nan 0.000 0.457 267 T N -2.496 111.923 114.554 -0.224 0.000 2.962 267 T HA -0.036 4.314 4.350 0.001 0.000 0.270 267 T C 1.648 176.235 174.700 -0.189 0.000 1.088 267 T CA 0.899 62.901 62.100 -0.164 0.000 1.127 267 T CB -0.384 68.418 68.868 -0.110 0.000 0.883 267 T HN 0.353 nan 8.240 nan 0.000 0.493 268 G N 1.156 109.788 108.800 -0.279 0.000 2.166 268 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 268 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 268 G C 0.568 175.387 174.900 -0.134 0.000 0.986 268 G CA 0.575 45.534 45.100 -0.235 0.000 0.683 268 G HN 0.607 nan 8.290 nan 0.000 0.527 269 L N -0.643 120.512 121.223 -0.114 0.000 2.766 269 L HA 0.425 4.766 4.340 0.001 0.000 0.242 269 L C 1.195 178.035 176.870 -0.049 0.000 1.136 269 L CA -0.649 54.148 54.840 -0.071 0.000 0.933 269 L CB 0.314 42.339 42.059 -0.057 0.000 1.241 269 L HN 0.250 nan 8.230 nan 0.000 0.522 270 L N -0.242 120.944 121.223 -0.061 0.000 2.559 270 L HA -0.051 4.289 4.340 0.001 0.000 0.274 270 L C 1.081 177.947 176.870 -0.006 0.000 1.205 270 L CA 0.985 55.797 54.840 -0.046 0.000 0.907 270 L CB 1.105 43.096 42.059 -0.113 0.000 1.153 270 L HN -0.012 nan 8.230 nan 0.000 0.490 271 S N 2.287 118.007 115.700 0.033 0.000 2.663 271 S HA 0.512 4.982 4.470 0.001 0.000 0.247 271 S C 0.248 174.774 174.600 -0.123 0.000 1.074 271 S CA 0.277 58.500 58.200 0.037 0.000 0.955 271 S CB 0.152 63.462 63.200 0.184 0.000 0.901 271 S HN 0.959 nan 8.310 nan 0.000 0.505 272 G N 1.126 109.866 108.800 -0.100 0.000 2.720 272 G HA2 0.602 4.562 3.960 0.001 0.000 0.295 272 G HA3 0.602 4.562 3.960 0.001 0.000 0.295 272 G C -2.398 172.248 174.900 -0.423 0.000 1.437 272 G CA -0.462 44.444 45.100 -0.323 0.000 0.886 272 G HN 0.328 nan 8.290 nan 0.000 0.509 273 L N 0.641 121.670 121.223 -0.323 0.000 2.445 273 L HA 0.755 5.095 4.340 0.001 0.000 0.262 273 L C -1.697 175.098 176.870 -0.126 0.000 0.974 273 L CA -0.858 53.843 54.840 -0.231 0.000 0.822 273 L CB 2.451 44.460 42.059 -0.084 0.000 1.339 273 L HN 0.477 nan 8.230 nan 0.000 0.409 274 D N 5.634 125.994 120.400 -0.068 0.000 2.505 274 D HA 0.496 5.136 4.640 0.001 0.000 0.249 274 D C -0.690 175.611 176.300 0.001 0.000 1.082 274 D CA -0.033 53.976 54.000 0.014 0.000 0.839 274 D CB 2.647 43.491 40.800 0.073 0.000 1.317 274 D HN 0.294 nan 8.370 nan 0.000 0.497 275 I N 3.052 123.625 120.570 0.004 0.000 2.437 275 I HA 0.275 4.446 4.170 0.001 0.000 0.279 275 I C -0.311 175.806 176.117 0.001 0.000 1.028 275 I CA -0.393 60.911 61.300 0.006 0.000 1.142 275 I CB 0.653 38.645 38.000 -0.014 0.000 1.266 275 I HN 0.174 nan 8.210 nan 0.000 0.461 276 M N 4.680 124.253 119.600 -0.046 0.000 2.662 276 M HA 0.477 4.957 4.480 0.001 0.000 0.310 276 M C 0.617 176.900 176.300 -0.028 0.000 1.204 276 M CA -0.384 54.864 55.300 -0.087 0.000 0.891 276 M CB 1.626 34.024 32.600 -0.337 0.000 1.732 276 M HN 0.353 nan 8.290 nan 0.000 0.467 277 E N -0.992 119.225 120.200 0.028 0.000 3.547 277 E HA -0.103 4.247 4.350 0.001 0.000 0.309 277 E C -0.875 175.775 176.600 0.083 0.000 0.855 277 E CA 0.236 56.683 56.400 0.079 0.000 1.122 277 E CB -2.006 27.753 29.700 0.098 0.000 1.569 277 E HN 0.544 nan 8.360 nan 0.000 0.429 278 V N 2.150 122.108 119.914 0.073 0.000 2.479 278 V HA 0.137 4.258 4.120 0.001 0.000 0.281 278 V C 0.733 176.866 176.094 0.065 0.000 1.031 278 V CA 0.161 62.505 62.300 0.073 0.000 1.038 278 V CB 0.926 32.788 31.823 0.066 0.000 0.981 278 V HN 0.157 nan 8.190 nan 0.000 0.478 279 N N 7.229 125.967 118.700 0.064 0.000 2.623 279 N HA 0.388 5.128 4.740 0.001 0.000 0.256 279 N C -2.125 173.412 175.510 0.045 0.000 1.045 279 N CA -2.043 51.037 53.050 0.051 0.000 0.863 279 N CB 2.465 40.981 38.487 0.048 0.000 1.182 279 N HN 0.156 nan 8.380 nan 0.000 0.523 280 P HA -0.007 nan 4.420 nan 0.000 0.218 280 P C 0.981 178.299 177.300 0.030 0.000 1.149 280 P CA 0.887 64.009 63.100 0.037 0.000 0.817 280 P CB 0.414 32.134 31.700 0.034 0.000 0.785 281 S N -0.662 115.053 115.700 0.026 0.000 2.465 281 S HA -0.052 4.418 4.470 0.001 0.000 0.241 281 S C 1.443 176.055 174.600 0.021 0.000 1.000 281 S CA 0.906 59.118 58.200 0.020 0.000 0.964 281 S CB -0.816 62.393 63.200 0.014 0.000 0.763 281 S HN 0.192 nan 8.310 nan 0.000 0.512 282 L N 0.759 121.998 121.223 0.028 0.000 2.640 282 L HA 0.256 4.596 4.340 0.001 0.000 0.230 282 L C 1.227 178.116 176.870 0.031 0.000 1.123 282 L CA -0.426 54.432 54.840 0.030 0.000 0.900 282 L CB -0.339 41.742 42.059 0.037 0.000 1.146 282 L HN 0.191 nan 8.230 nan 0.000 0.484 283 G N -0.022 108.796 108.800 0.031 0.000 2.406 283 G HA2 0.106 4.066 3.960 0.001 0.000 0.251 283 G HA3 0.106 4.066 3.960 0.001 0.000 0.251 283 G C 0.567 175.479 174.900 0.021 0.000 1.271 283 G CA -0.311 44.806 45.100 0.029 0.000 0.859 283 G HN 0.122 nan 8.290 nan 0.000 0.540 284 K N -0.358 120.053 120.400 0.018 0.000 2.362 284 K HA 0.041 4.362 4.320 0.001 0.000 0.200 284 K C 1.202 177.808 176.600 0.011 0.000 1.046 284 K CA 1.286 57.580 56.287 0.013 0.000 0.952 284 K CB 0.132 32.637 32.500 0.009 0.000 0.753 284 K HN 0.718 nan 8.250 nan 0.000 0.466 285 T N -5.242 109.319 114.554 0.012 0.000 2.853 285 T HA 0.245 4.596 4.350 0.001 0.000 0.311 285 T C -2.609 172.099 174.700 0.014 0.000 1.307 285 T CA -1.761 60.345 62.100 0.010 0.000 1.019 285 T CB 1.786 70.658 68.868 0.007 0.000 1.264 285 T HN -0.348 nan 8.240 nan 0.000 0.497 286 P HA -0.093 nan 4.420 nan 0.000 0.216 286 P C 1.454 178.765 177.300 0.018 0.000 1.150 286 P CA 0.782 63.891 63.100 0.015 0.000 0.837 286 P CB 0.191 31.899 31.700 0.012 0.000 0.786 287 E N 0.332 120.541 120.200 0.015 0.000 2.150 287 E HA -0.204 4.146 4.350 0.001 0.000 0.193 287 E C 1.722 178.335 176.600 0.021 0.000 0.985 287 E CA 1.135 57.544 56.400 0.016 0.000 0.814 287 E CB -0.212 29.494 29.700 0.009 0.000 0.752 287 E HN 0.337 nan 8.360 nan 0.000 0.466 288 E N -0.017 120.194 120.200 0.020 0.000 2.153 288 E HA -0.131 4.220 4.350 0.001 0.000 0.194 288 E C 2.197 178.821 176.600 0.039 0.000 0.988 288 E CA 1.112 57.528 56.400 0.027 0.000 0.811 288 E CB 0.176 29.890 29.700 0.022 0.000 0.746 288 E HN 0.132 nan 8.360 nan 0.000 0.466 289 V N 1.340 121.275 119.914 0.035 0.000 2.270 289 V HA -0.257 3.863 4.120 0.001 0.000 0.245 289 V C 2.761 178.883 176.094 0.046 0.000 1.043 289 V CA 2.237 64.561 62.300 0.041 0.000 1.014 289 V CB -1.059 30.784 31.823 0.033 0.000 0.645 289 V HN 0.479 nan 8.190 nan 0.000 0.447 290 T N -0.967 113.611 114.554 0.040 0.000 2.833 290 T HA -0.274 4.076 4.350 0.001 0.000 0.269 290 T C 1.962 176.697 174.700 0.058 0.000 1.054 290 T CA 1.616 63.742 62.100 0.043 0.000 1.135 290 T CB -0.416 68.471 68.868 0.033 0.000 0.869 290 T HN 0.404 nan 8.240 nan 0.000 0.466 291 R N 0.901 121.438 120.500 0.062 0.000 2.081 291 R HA -0.105 4.235 4.340 0.001 0.000 0.235 291 R C 2.412 178.787 176.300 0.125 0.000 1.131 291 R CA 1.930 58.082 56.100 0.086 0.000 0.960 291 R CB -0.787 29.555 30.300 0.070 0.000 0.856 291 R HN 0.443 nan 8.270 nan 0.000 0.436 292 T N 0.402 115.020 114.554 0.107 0.000 2.737 292 T HA -0.075 4.275 4.350 0.001 0.000 0.265 292 T C 1.859 176.624 174.700 0.109 0.000 1.038 292 T CA 1.392 63.566 62.100 0.123 0.000 1.144 292 T CB -0.138 68.789 68.868 0.098 0.000 0.866 292 T HN 0.031 nan 8.240 nan 0.000 0.434 293 V N 2.692 122.655 119.914 0.082 0.000 2.295 293 V HA -0.193 3.928 4.120 0.001 0.000 0.246 293 V C 2.449 178.583 176.094 0.067 0.000 1.049 293 V CA 1.547 63.885 62.300 0.064 0.000 1.024 293 V CB -0.664 31.189 31.823 0.050 0.000 0.648 293 V HN 0.439 nan 8.190 nan 0.000 0.447 294 N N 0.092 118.841 118.700 0.082 0.000 2.104 294 N HA -0.148 4.592 4.740 0.001 0.000 0.190 294 N C 1.918 177.507 175.510 0.130 0.000 1.024 294 N CA 2.013 55.119 53.050 0.094 0.000 0.853 294 N CB -0.700 37.846 38.487 0.098 0.000 1.008 294 N HN 0.454 nan 8.380 nan 0.000 0.424 295 T N 1.009 115.674 114.554 0.185 0.000 2.746 295 T HA -0.040 4.310 4.350 0.001 0.000 0.267 295 T C 1.964 176.674 174.700 0.018 0.000 1.039 295 T CA 1.328 63.554 62.100 0.211 0.000 1.142 295 T CB -0.340 68.710 68.868 0.303 0.000 0.866 295 T HN 0.349 nan 8.240 nan 0.000 0.444 296 A N 0.879 123.714 122.820 0.024 0.000 1.940 296 A HA -0.063 4.257 4.320 0.001 0.000 0.219 296 A C 2.567 180.101 177.584 -0.084 0.000 1.176 296 A CA 1.363 53.372 52.037 -0.048 0.000 0.631 296 A CB -0.991 18.012 19.000 0.004 0.000 0.814 296 A HN 0.364 nan 8.150 nan 0.000 0.446 297 V N -0.296 119.601 119.914 -0.028 0.000 2.358 297 V HA -0.223 3.898 4.120 0.001 0.000 0.246 297 V C 3.052 179.111 176.094 -0.058 0.000 1.047 297 V CA 1.866 64.149 62.300 -0.029 0.000 1.035 297 V CB -1.143 30.682 31.823 0.003 0.000 0.658 297 V HN 0.621 nan 8.190 nan 0.000 0.452 298 A N 0.068 122.852 122.820 -0.060 0.000 1.902 298 A HA -0.165 4.155 4.320 0.001 0.000 0.217 298 A C 2.154 179.611 177.584 -0.211 0.000 1.181 298 A CA 1.673 53.650 52.037 -0.100 0.000 0.623 298 A CB -0.479 18.482 19.000 -0.066 0.000 0.818 298 A HN 0.396 nan 8.150 nan 0.000 0.443 299 I N 0.258 120.649 120.570 -0.299 0.000 2.208 299 I HA -0.193 3.978 4.170 0.001 0.000 0.245 299 I C 2.494 178.399 176.117 -0.353 0.000 1.097 299 I CA 2.094 63.136 61.300 -0.431 0.000 1.363 299 I CB -1.865 35.723 38.000 -0.686 0.000 1.051 299 I HN 0.272 nan 8.210 nan 0.000 0.413 300 T N 1.586 115.995 114.554 -0.242 0.000 2.777 300 T HA -0.087 4.263 4.350 0.001 0.000 0.266 300 T C 2.136 176.828 174.700 -0.013 0.000 1.040 300 T CA 1.011 63.043 62.100 -0.114 0.000 1.141 300 T CB -0.327 68.530 68.868 -0.018 0.000 0.868 300 T HN 0.235 nan 8.240 nan 0.000 0.444 301 L N 0.872 122.078 121.223 -0.030 0.000 2.083 301 L HA -0.073 4.267 4.340 0.001 0.000 0.209 301 L C 3.061 179.874 176.870 -0.095 0.000 1.083 301 L CA 1.110 55.949 54.840 -0.003 0.000 0.752 301 L CB -0.730 41.308 42.059 -0.034 0.000 0.899 301 L HN 0.245 nan 8.230 nan 0.000 0.433 302 A N -0.773 121.945 122.820 -0.171 0.000 1.972 302 A HA -0.230 4.091 4.320 0.001 0.000 0.219 302 A C 2.365 179.778 177.584 -0.286 0.000 1.169 302 A CA 1.766 53.669 52.037 -0.224 0.000 0.635 302 A CB -1.131 17.740 19.000 -0.215 0.000 0.810 302 A HN 0.553 nan 8.150 nan 0.000 0.446 303 C N -2.075 117.016 119.300 -0.348 0.000 2.419 303 C HA -0.032 4.428 4.460 0.001 0.000 0.283 303 C C 1.429 176.002 174.990 -0.696 0.000 1.373 303 C CA 0.536 59.225 59.018 -0.548 0.000 1.781 303 C CB -1.569 25.692 27.740 -0.798 0.000 1.886 303 C HN 0.588 nan 8.230 nan 0.000 0.520 304 F N -0.222 119.622 119.950 -0.177 0.000 2.735 304 F HA 0.414 4.941 4.527 0.000 0.000 0.304 304 F C 1.566 177.040 175.800 -0.543 0.000 1.119 304 F CA 0.604 58.494 58.000 -0.182 0.000 1.280 304 F CB -0.157 38.779 39.000 -0.108 0.000 0.994 304 F HN 0.230 nan 8.300 nan 0.000 0.520 305 G N -0.013 108.208 108.800 -0.965 0.000 2.229 305 G HA2 -0.204 3.756 3.960 0.001 0.000 0.189 305 G HA3 -0.204 3.756 3.960 0.001 0.000 0.189 305 G C 0.039 174.568 174.900 -0.618 0.000 1.000 305 G CA -0.623 43.585 45.100 -1.486 0.000 0.663 305 G HN 0.161 nan 8.290 nan 0.000 0.493 306 L N 1.817 122.830 121.223 -0.350 0.000 2.477 306 L HA 0.536 4.876 4.340 0.001 0.000 0.272 306 L C 0.678 177.448 176.870 -0.166 0.000 1.157 306 L CA 0.663 55.387 54.840 -0.192 0.000 0.889 306 L CB 0.754 42.738 42.059 -0.125 0.000 1.158 306 L HN 0.470 nan 8.230 nan 0.000 0.473 307 A N 5.335 128.088 122.820 -0.112 0.000 2.330 307 A HA 0.465 4.786 4.320 0.001 0.000 0.327 307 A C 0.869 178.434 177.584 -0.031 0.000 1.155 307 A CA -0.684 51.313 52.037 -0.067 0.000 0.803 307 A CB 1.116 20.092 19.000 -0.039 0.000 1.208 307 A HN 0.886 nan 8.150 nan 0.000 0.477 308 R N 0.842 121.334 120.500 -0.013 0.000 2.120 308 R HA -0.155 4.185 4.340 0.001 0.000 0.234 308 R C 1.556 177.863 176.300 0.012 0.000 1.123 308 R CA 1.872 57.977 56.100 0.008 0.000 0.975 308 R CB -0.009 30.308 30.300 0.029 0.000 0.866 308 R HN 0.965 nan 8.270 nan 0.000 0.446 309 E N 0.055 120.264 120.200 0.015 0.000 2.409 309 E HA 0.035 4.385 4.350 0.001 0.000 0.198 309 E C 0.600 177.207 176.600 0.010 0.000 1.024 309 E CA 0.499 56.909 56.400 0.017 0.000 0.861 309 E CB 0.165 29.880 29.700 0.026 0.000 0.788 309 E HN 0.255 nan 8.360 nan 0.000 0.521 310 G N 0.029 108.831 108.800 0.003 0.000 2.555 310 G HA2 -0.078 3.882 3.960 0.001 0.000 0.686 310 G HA3 -0.078 3.882 3.960 0.001 0.000 0.686 310 G C -1.481 173.424 174.900 0.009 0.000 1.275 310 G CA -0.508 44.592 45.100 -0.000 0.000 0.871 310 G HN 0.225 nan 8.290 nan 0.000 0.603 311 N N 0.358 119.063 118.700 0.009 0.000 2.264 311 N HA 0.737 5.478 4.740 0.001 0.000 0.288 311 N C -0.482 175.058 175.510 0.051 0.000 1.094 311 N CA -0.784 52.268 53.050 0.004 0.000 0.817 311 N CB 1.731 40.202 38.487 -0.027 0.000 1.604 311 N HN 0.897 nan 8.380 nan 0.000 0.473 312 H N -1.155 117.891 119.070 -0.040 0.000 2.985 312 H HA 0.536 5.093 4.556 0.000 0.000 0.360 312 H C -1.111 174.296 175.328 0.131 0.000 1.221 312 H CA -0.798 55.236 56.048 -0.023 0.000 1.121 312 H CB 1.233 30.861 29.762 -0.223 0.000 1.854 312 H HN 0.302 nan 8.280 nan 0.000 0.551 313 K N 1.057 121.688 120.400 0.385 0.000 2.107 313 K HA 0.212 4.532 4.320 0.001 0.000 0.251 313 K C -2.107 174.650 176.600 0.261 0.000 1.012 313 K CA -1.711 54.708 56.287 0.221 0.000 0.920 313 K CB 0.613 33.220 32.500 0.179 0.000 1.033 313 K HN 0.433 nan 8.250 nan 0.000 0.478 314 P HA 0.142 nan 4.420 nan 0.000 0.225 314 P C -0.906 176.455 177.300 0.101 0.000 1.768 314 P CA 0.142 63.313 63.100 0.118 0.000 0.943 314 P CB -0.130 31.599 31.700 0.049 0.000 1.936 315 I N 0.354 120.991 120.570 0.112 0.000 3.067 315 I HA 0.333 4.504 4.170 0.001 0.000 0.312 315 I C 0.335 176.453 176.117 0.002 0.000 1.073 315 I CA -0.961 60.320 61.300 -0.032 0.000 1.016 315 I CB 1.398 39.274 38.000 -0.206 0.000 1.227 315 I HN -0.156 nan 8.210 nan 0.000 0.456 316 D N 1.153 121.526 120.400 -0.046 0.000 2.380 316 D HA 0.130 4.770 4.640 0.001 0.000 0.230 316 D C 0.130 176.408 176.300 -0.037 0.000 1.154 316 D CA 0.218 54.225 54.000 0.012 0.000 0.859 316 D CB 0.343 41.147 40.800 0.006 0.000 1.045 316 D HN 0.378 nan 8.370 nan 0.000 0.495 317 Y N 2.381 122.668 120.300 -0.021 0.000 2.561 317 Y HA 0.106 4.657 4.550 0.001 0.000 0.291 317 Y C 1.756 177.642 175.900 -0.024 0.000 1.141 317 Y CA 0.298 58.384 58.100 -0.024 0.000 1.303 317 Y CB 0.283 38.713 38.460 -0.051 0.000 1.015 317 Y HN 0.411 nan 8.280 nan 0.000 0.547 318 L N 0.207 121.490 121.223 0.100 0.000 2.645 318 L HA 0.059 4.399 4.340 0.001 0.000 0.234 318 L C 0.052 176.936 176.870 0.024 0.000 1.165 318 L CA 0.163 55.035 54.840 0.053 0.000 0.944 318 L CB -1.183 40.898 42.059 0.036 0.000 1.149 318 L HN 0.372 nan 8.230 nan 0.000 0.446 319 N N 0.000 118.704 118.700 0.006 0.000 1.763 319 N HA 0.000 4.740 4.740 0.001 0.000 0.220 319 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 319 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667