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 2wt4_1_A DATA FIRST_RESID 5 DATA SEQUENCE LPTIALLATG GTIAGSGXXX XXXXXXXXXX GVKELLKAIP SLNKIARIQG DATA SEQUENCE EQVSNIGSQD MNEEIWFKLA QRAQELLDDS RIQGVVITHG TDTLEESAYF DATA SEQUENCE LNLVLHSTKP VVLVGAMRNA SSLSADGALN LYEAVSVAVN EKSANKGVLV DATA SEQUENCE VMDDTIFSVR EVVKTHTTHV STFKALNSGA IGSVYYGKTR YYMQPLRKHT DATA SEQUENCE TESEFSLSQL KTPLPKVDII YTHAGMTPDL FQASLNSHAK GVVIAGVGNG DATA SEQUENCE NVSAGFLKAM QEASQMGVVI VRSSRVGSGG VTSGEIDDKA YGFITSDNLN DATA SEQUENCE PQKARVLLQL ALTKTNDKAK IQEMFEEY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.867 176.870 -0.005 0.000 1.165 5 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 5 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 6 P HA 0.186 nan 4.420 nan 0.000 0.269 6 P C -0.752 176.542 177.300 -0.010 0.000 1.209 6 P CA -0.109 62.985 63.100 -0.010 0.000 0.776 6 P CB 0.669 32.361 31.700 -0.014 0.000 0.876 7 T N 3.496 118.045 114.554 -0.007 0.000 2.771 7 T HA 0.402 4.755 4.350 0.005 0.000 0.291 7 T C 0.240 174.936 174.700 -0.007 0.000 0.954 7 T CA -0.235 61.862 62.100 -0.006 0.000 1.045 7 T CB 0.281 69.148 68.868 -0.002 0.000 0.917 7 T HN 0.202 nan 8.240 nan 0.000 0.484 8 I N 2.677 123.242 120.570 -0.008 0.000 2.433 8 I HA 0.532 4.705 4.170 0.005 0.000 0.292 8 I C 0.370 176.485 176.117 -0.002 0.000 1.001 8 I CA -1.209 60.086 61.300 -0.009 0.000 1.119 8 I CB 1.393 39.383 38.000 -0.017 0.000 1.289 8 I HN 0.652 nan 8.210 nan 0.000 0.438 9 A N 7.171 129.991 122.820 0.001 0.000 2.309 9 A HA 0.650 4.973 4.320 0.005 0.000 0.298 9 A C -0.689 176.900 177.584 0.009 0.000 1.165 9 A CA -0.418 51.623 52.037 0.007 0.000 0.821 9 A CB 0.774 19.780 19.000 0.010 0.000 1.102 9 A HN 0.734 nan 8.150 nan 0.000 0.500 10 L N 3.703 124.935 121.223 0.014 0.000 2.319 10 L HA 0.568 4.911 4.340 0.005 0.000 0.281 10 L C -1.330 175.555 176.870 0.026 0.000 1.005 10 L CA -0.549 54.302 54.840 0.018 0.000 0.828 10 L CB 0.936 43.005 42.059 0.017 0.000 1.227 10 L HN 0.661 nan 8.230 nan 0.000 0.415 11 L N 5.705 126.948 121.223 0.034 0.000 2.280 11 L HA 0.639 4.982 4.340 0.005 0.000 0.287 11 L C 0.107 177.007 176.870 0.050 0.000 1.023 11 L CA -0.448 54.417 54.840 0.042 0.000 0.819 11 L CB 1.572 43.660 42.059 0.050 0.000 1.212 11 L HN 0.682 nan 8.230 nan 0.000 0.420 12 A N 1.548 124.394 122.820 0.042 0.000 2.301 12 A HA 0.587 4.909 4.320 0.005 0.000 0.312 12 A C 0.746 178.351 177.584 0.034 0.000 1.182 12 A CA -0.191 51.870 52.037 0.040 0.000 0.826 12 A CB 0.858 19.876 19.000 0.031 0.000 1.134 12 A HN 0.810 nan 8.150 nan 0.000 0.501 13 T N -0.920 113.648 114.554 0.022 0.000 2.975 13 T HA 0.532 4.885 4.350 0.005 0.000 0.257 13 T C 0.991 175.664 174.700 -0.046 0.000 1.003 13 T CA 1.079 63.171 62.100 -0.013 0.000 0.932 13 T CB -0.153 68.685 68.868 -0.049 0.000 1.087 13 T HN 2.492 nan 8.240 nan 0.000 0.512 14 G N 0.305 109.090 108.800 -0.025 0.000 2.341 14 G HA2 0.422 4.385 3.960 0.005 0.000 0.196 14 G HA3 0.422 4.385 3.960 0.005 0.000 0.196 14 G C 0.200 175.093 174.900 -0.012 0.000 1.231 14 G CA -0.053 45.034 45.100 -0.023 0.000 1.155 14 G HN 1.945 nan 8.290 nan 0.000 0.529 15 G N -3.041 105.753 108.800 -0.010 0.000 2.746 15 G HA2 0.274 4.237 3.960 0.005 0.000 0.685 15 G HA3 0.274 4.237 3.960 0.005 0.000 0.685 15 G C 0.828 175.752 174.900 0.040 0.000 1.350 15 G CA 0.690 45.804 45.100 0.024 0.000 0.837 15 G HN 1.932 nan 8.290 nan 0.000 0.564 16 T N 0.375 114.963 114.554 0.057 0.000 2.849 16 T HA -0.147 4.205 4.350 0.005 0.000 0.270 16 T C 2.479 177.212 174.700 0.055 0.000 1.066 16 T CA 1.721 63.854 62.100 0.055 0.000 1.130 16 T CB -0.191 68.716 68.868 0.065 0.000 0.864 16 T HN 0.683 nan 8.240 nan 0.000 0.481 17 I N 0.678 121.287 120.570 0.065 0.000 2.423 17 I HA -0.148 4.025 4.170 0.005 0.000 0.254 17 I C 1.808 177.953 176.117 0.046 0.000 1.151 17 I CA 1.135 62.471 61.300 0.060 0.000 1.421 17 I CB -0.097 37.943 38.000 0.068 0.000 1.079 17 I HN 0.195 nan 8.210 nan 0.000 0.431 18 A N 0.182 123.026 122.820 0.039 0.000 2.574 18 A HA 0.524 4.847 4.320 0.005 0.000 0.283 18 A C 0.788 178.387 177.584 0.024 0.000 1.270 18 A CA 0.087 52.142 52.037 0.029 0.000 0.945 18 A CB -0.624 18.390 19.000 0.025 0.000 1.127 18 A HN 0.383 nan 8.150 nan 0.000 0.522 19 G N -0.775 108.042 108.800 0.028 0.000 2.448 19 G HA2 0.501 4.464 3.960 0.005 0.000 0.285 19 G HA3 0.501 4.464 3.960 0.005 0.000 0.285 19 G C -0.191 174.721 174.900 0.021 0.000 1.176 19 G CA 0.385 45.499 45.100 0.023 0.000 0.852 19 G HN 0.431 nan 8.290 nan 0.000 0.530 20 S N -0.832 114.878 115.700 0.016 0.000 2.727 20 S HA 0.863 5.336 4.470 0.005 0.000 0.278 20 S C -0.102 174.505 174.600 0.011 0.000 1.186 20 S CA 0.130 58.339 58.200 0.015 0.000 0.836 20 S CB 1.249 64.457 63.200 0.014 0.000 1.186 20 S HN 1.429 nan 8.310 nan 0.000 0.499 36 V N -1.877 118.049 119.914 0.020 0.000 2.493 36 V HA 0.634 4.757 4.120 0.005 0.000 0.292 36 V C 0.043 176.148 176.094 0.018 0.000 1.016 36 V CA 0.650 62.962 62.300 0.020 0.000 1.097 36 V CB -0.272 31.564 31.823 0.021 0.000 0.947 36 V HN 1.802 nan 8.190 nan 0.000 0.479 37 K N 3.148 123.558 120.400 0.017 0.000 2.635 37 K HA 0.449 4.771 4.320 0.005 0.000 0.266 37 K C -0.154 176.458 176.600 0.019 0.000 1.033 37 K CA -0.131 56.167 56.287 0.020 0.000 0.919 37 K CB 0.457 32.969 32.500 0.021 0.000 1.289 37 K HN 1.041 nan 8.250 nan 0.000 0.463 38 E N 1.804 122.016 120.200 0.019 0.000 3.055 38 E HA -0.140 4.212 4.350 0.005 0.000 0.241 38 E C -0.591 176.023 176.600 0.024 0.000 2.002 38 E CA 0.958 57.370 56.400 0.020 0.000 0.930 38 E CB -1.227 28.484 29.700 0.018 0.000 0.925 38 E HN 1.028 nan 8.360 nan 0.000 0.337 39 L N 0.856 122.096 121.223 0.027 0.000 0.584 39 L HA -0.329 4.013 4.340 0.005 0.000 0.356 39 L C 1.248 178.136 176.870 0.031 0.000 1.004 39 L CA 1.376 56.236 54.840 0.032 0.000 1.223 39 L CB -0.702 41.377 42.059 0.033 0.000 0.012 39 L HN 0.814 nan 8.230 nan 0.000 0.091 40 L N -1.969 119.276 121.223 0.037 0.000 3.530 40 L HA -0.437 3.905 4.340 0.005 0.000 0.357 40 L C 2.001 178.891 176.870 0.033 0.000 2.051 40 L CA 1.936 56.797 54.840 0.036 0.000 2.804 40 L CB -1.174 40.902 42.059 0.028 0.000 1.640 40 L HN 0.878 nan 8.230 nan 0.000 0.757 41 K N 0.322 120.738 120.400 0.028 0.000 2.097 41 K HA -0.033 4.290 4.320 0.005 0.000 0.205 41 K C 1.899 178.514 176.600 0.025 0.000 1.050 41 K CA 1.507 57.808 56.287 0.024 0.000 0.938 41 K CB -0.006 32.506 32.500 0.020 0.000 0.718 41 K HN 0.523 nan 8.250 nan 0.000 0.442 42 A N 0.587 123.423 122.820 0.027 0.000 2.123 42 A HA 0.077 4.400 4.320 0.005 0.000 0.214 42 A C 0.935 178.537 177.584 0.031 0.000 1.152 42 A CA 0.489 52.542 52.037 0.027 0.000 0.728 42 A CB 0.056 19.073 19.000 0.027 0.000 0.814 42 A HN 0.236 nan 8.150 nan 0.000 0.464 43 I N 0.079 120.674 120.570 0.042 0.000 2.668 43 I HA 0.237 4.410 4.170 0.005 0.000 0.276 43 I C -1.993 174.162 176.117 0.064 0.000 1.139 43 I CA -1.591 59.743 61.300 0.056 0.000 1.133 43 I CB 1.944 39.995 38.000 0.085 0.000 1.327 43 I HN -0.032 nan 8.210 nan 0.000 0.520 44 P HA -0.112 nan 4.420 nan 0.000 0.223 44 P C 1.405 178.745 177.300 0.066 0.000 1.151 44 P CA 1.023 64.152 63.100 0.047 0.000 0.787 44 P CB 0.201 31.920 31.700 0.031 0.000 0.788 45 S N 0.039 115.791 115.700 0.086 0.000 2.442 45 S HA -0.105 4.368 4.470 0.005 0.000 0.236 45 S C 2.027 176.752 174.600 0.209 0.000 1.007 45 S CA 0.676 58.957 58.200 0.135 0.000 0.965 45 S CB -1.671 61.595 63.200 0.109 0.000 0.773 45 S HN 0.101 nan 8.310 nan 0.000 0.504 46 L N 1.494 122.825 121.223 0.180 0.000 2.127 46 L HA -0.122 4.221 4.340 0.005 0.000 0.211 46 L C 2.047 178.947 176.870 0.050 0.000 1.089 46 L CA 1.126 56.029 54.840 0.105 0.000 0.757 46 L CB -0.792 41.310 42.059 0.073 0.000 0.899 46 L HN 0.312 nan 8.230 nan 0.000 0.434 47 N N 0.042 118.774 118.700 0.054 0.000 2.520 47 N HA -0.128 4.614 4.740 0.005 0.000 0.185 47 N C 1.515 177.045 175.510 0.032 0.000 1.068 47 N CA 0.890 53.961 53.050 0.034 0.000 0.911 47 N CB -0.046 38.460 38.487 0.032 0.000 0.961 47 N HN 0.366 nan 8.380 nan 0.000 0.446 48 K N 0.278 120.707 120.400 0.049 0.000 2.365 48 K HA 0.127 4.450 4.320 0.005 0.000 0.197 48 K C 1.658 178.274 176.600 0.026 0.000 1.042 48 K CA 0.516 56.829 56.287 0.045 0.000 0.987 48 K CB 0.336 32.877 32.500 0.069 0.000 0.779 48 K HN 0.357 nan 8.250 nan 0.000 0.484 49 I N -4.099 116.475 120.570 0.005 0.000 4.139 49 I HA 0.307 4.480 4.170 0.005 0.000 0.320 49 I C 0.464 176.558 176.117 -0.039 0.000 1.290 49 I CA -0.419 60.860 61.300 -0.034 0.000 1.253 49 I CB 0.715 38.651 38.000 -0.107 0.000 1.122 49 I HN -0.207 nan 8.210 nan 0.000 0.421 50 A N 1.358 124.160 122.820 -0.029 0.000 2.612 50 A HA 0.614 4.936 4.320 0.005 0.000 0.293 50 A C -1.010 176.568 177.584 -0.010 0.000 1.075 50 A CA -0.727 51.296 52.037 -0.024 0.000 0.680 50 A CB 1.279 20.257 19.000 -0.036 0.000 1.279 50 A HN 0.234 nan 8.150 nan 0.000 0.411 51 R N 1.692 122.188 120.500 -0.007 0.000 2.234 51 R HA 0.476 4.819 4.340 0.005 0.000 0.324 51 R C -1.060 175.239 176.300 -0.002 0.000 1.054 51 R CA -0.348 55.752 56.100 -0.001 0.000 0.912 51 R CB 0.173 30.473 30.300 0.000 0.000 1.030 51 R HN 0.575 nan 8.270 nan 0.000 0.455 52 I N 4.701 125.272 120.570 0.002 0.000 2.336 52 I HA 0.188 4.361 4.170 0.005 0.000 0.292 52 I C -0.142 175.980 176.117 0.007 0.000 0.991 52 I CA -0.420 60.882 61.300 0.003 0.000 1.227 52 I CB 1.700 39.703 38.000 0.006 0.000 1.366 52 I HN 0.614 nan 8.210 nan 0.000 0.466 53 Q N 4.541 124.345 119.800 0.007 0.000 2.431 53 Q HA 0.481 4.823 4.340 0.005 0.000 0.249 53 Q C 0.269 176.277 176.000 0.013 0.000 1.025 53 Q CA -0.395 55.414 55.803 0.010 0.000 0.835 53 Q CB 1.991 30.735 28.738 0.009 0.000 1.207 53 Q HN 0.845 nan 8.270 nan 0.000 0.490 54 G N 2.292 111.101 108.800 0.015 0.000 2.389 54 G HA2 0.525 4.487 3.960 0.005 0.000 0.317 54 G HA3 0.525 4.487 3.960 0.005 0.000 0.317 54 G C -0.745 174.167 174.900 0.019 0.000 1.137 54 G CA -0.278 44.832 45.100 0.018 0.000 0.870 54 G HN 0.636 nan 8.290 nan 0.000 0.496 55 E N 0.230 120.444 120.200 0.022 0.000 2.390 55 E HA 0.364 4.717 4.350 0.005 0.000 0.277 55 E C -1.166 175.450 176.600 0.026 0.000 0.939 55 E CA -0.989 55.425 56.400 0.023 0.000 0.769 55 E CB 1.557 31.272 29.700 0.024 0.000 1.251 55 E HN 0.416 nan 8.360 nan 0.000 0.450 56 Q N 2.076 121.891 119.800 0.025 0.000 2.331 56 Q HA 0.270 4.612 4.340 0.005 0.000 0.257 56 Q C -0.459 175.558 176.000 0.029 0.000 0.957 56 Q CA -0.410 55.408 55.803 0.025 0.000 0.923 56 Q CB 1.589 30.339 28.738 0.019 0.000 1.212 56 Q HN 0.583 nan 8.270 nan 0.000 0.443 57 V N 2.682 122.617 119.914 0.035 0.000 2.500 57 V HA 0.032 4.154 4.120 0.005 0.000 0.243 57 V C 0.442 176.557 176.094 0.035 0.000 1.039 57 V CA 1.424 63.750 62.300 0.043 0.000 1.053 57 V CB 0.331 32.190 31.823 0.060 0.000 0.695 57 V HN 0.913 nan 8.190 nan 0.000 0.463 58 S N -1.109 114.605 115.700 0.024 0.000 2.643 58 S HA 0.478 4.951 4.470 0.005 0.000 0.270 58 S C -1.078 173.522 174.600 -0.000 0.000 1.166 58 S CA -0.718 57.488 58.200 0.010 0.000 0.815 58 S CB 2.149 65.352 63.200 0.005 0.000 1.139 58 S HN 0.116 nan 8.310 nan 0.000 0.472 59 N N 0.650 119.345 118.700 -0.008 0.000 2.725 59 N HA 0.489 5.232 4.740 0.005 0.000 0.248 59 N C -1.030 174.469 175.510 -0.019 0.000 1.402 59 N CA -0.500 52.544 53.050 -0.010 0.000 0.766 59 N CB 0.115 38.601 38.487 -0.002 0.000 1.223 59 N HN 0.819 nan 8.380 nan 0.000 0.515 60 I N -2.074 118.476 120.570 -0.033 0.000 3.042 60 I HA 0.816 4.989 4.170 0.005 0.000 0.310 60 I C 0.730 176.820 176.117 -0.045 0.000 1.117 60 I CA -1.470 59.807 61.300 -0.038 0.000 1.003 60 I CB 1.786 39.758 38.000 -0.047 0.000 1.228 60 I HN 0.108 nan 8.210 nan 0.000 0.443 61 G N 1.122 109.903 108.800 -0.032 0.000 2.441 61 G HA2 0.272 4.235 3.960 0.005 0.000 0.243 61 G HA3 0.272 4.235 3.960 0.005 0.000 0.243 61 G C 0.889 175.767 174.900 -0.037 0.000 1.281 61 G CA 0.095 45.181 45.100 -0.023 0.000 0.854 61 G HN 0.959 nan 8.290 nan 0.000 0.560 62 S N 0.910 116.595 115.700 -0.025 0.000 2.507 62 S HA -0.165 4.308 4.470 0.005 0.000 0.235 62 S C 1.959 176.581 174.600 0.037 0.000 0.988 62 S CA 1.256 59.450 58.200 -0.009 0.000 0.944 62 S CB -0.123 63.131 63.200 0.091 0.000 0.762 62 S HN 0.764 nan 8.310 nan 0.000 0.526 63 Q N 1.165 120.978 119.800 0.022 0.000 2.364 63 Q HA -0.112 4.231 4.340 0.005 0.000 0.209 63 Q C 0.299 176.286 176.000 -0.022 0.000 0.977 63 Q CA 1.429 57.236 55.803 0.008 0.000 0.885 63 Q CB -0.582 28.157 28.738 0.002 0.000 0.941 63 Q HN 0.557 nan 8.270 nan 0.000 0.464 64 D N 0.277 120.656 120.400 -0.036 0.000 2.368 64 D HA 0.124 4.767 4.640 0.005 0.000 0.218 64 D C -0.072 176.174 176.300 -0.091 0.000 1.112 64 D CA -0.263 53.701 54.000 -0.060 0.000 0.834 64 D CB 0.156 40.925 40.800 -0.051 0.000 0.953 64 D HN 0.194 nan 8.370 nan 0.000 0.505 65 M N 2.376 121.923 119.600 -0.089 0.000 2.248 65 M HA 0.055 4.537 4.480 0.005 0.000 0.345 65 M C -0.066 176.050 176.300 -0.307 0.000 1.243 65 M CA -0.010 55.205 55.300 -0.143 0.000 1.090 65 M CB 0.164 32.758 32.600 -0.010 0.000 1.683 65 M HN -0.011 nan 8.290 nan 0.000 0.450 66 N N 1.539 119.981 118.700 -0.430 0.000 2.972 66 N HA 0.317 5.060 4.740 0.005 0.000 0.262 66 N C -0.328 174.792 175.510 -0.650 0.000 1.478 66 N CA -0.681 52.056 53.050 -0.522 0.000 0.841 66 N CB 0.353 38.670 38.487 -0.284 0.000 1.512 66 N HN 0.616 nan 8.380 nan 0.000 0.548 67 E N -0.326 119.576 120.200 -0.496 0.000 2.110 67 E HA -0.234 4.119 4.350 0.005 0.000 0.193 67 E C 0.997 177.598 176.600 0.002 0.000 0.988 67 E CA 1.292 57.542 56.400 -0.249 0.000 0.804 67 E CB 0.032 29.633 29.700 -0.165 0.000 0.745 67 E HN 0.770 nan 8.360 nan 0.000 0.458 68 E N 0.791 120.941 120.200 -0.083 0.000 2.058 68 E HA -0.221 4.132 4.350 0.005 0.000 0.194 68 E C 1.986 178.641 176.600 0.091 0.000 0.997 68 E CA 1.084 57.475 56.400 -0.014 0.000 0.801 68 E CB 0.085 29.753 29.700 -0.054 0.000 0.746 68 E HN 0.148 nan 8.360 nan 0.000 0.450 69 I N 0.136 120.732 120.570 0.042 0.000 2.252 69 I HA -0.217 3.955 4.170 0.005 0.000 0.245 69 I C 2.141 178.417 176.117 0.264 0.000 1.102 69 I CA 0.823 62.187 61.300 0.108 0.000 1.385 69 I CB -1.573 36.453 38.000 0.044 0.000 1.064 69 I HN 0.345 nan 8.210 nan 0.000 0.414 70 W N 1.217 122.535 121.300 0.030 0.000 2.318 70 W HA -0.213 4.449 4.660 0.003 0.000 0.313 70 W C 2.698 179.279 176.519 0.104 0.000 1.221 70 W CA 0.979 58.298 57.345 -0.042 0.000 1.266 70 W CB -1.557 27.624 29.460 -0.466 0.000 1.150 70 W HN 0.053 nan 8.180 nan 0.000 0.496 71 F N 0.170 120.271 119.950 0.252 0.000 2.146 71 F HA -0.170 4.360 4.527 0.005 0.000 0.298 71 F C 2.504 178.406 175.800 0.171 0.000 1.096 71 F CA 1.949 60.087 58.000 0.230 0.000 1.275 71 F CB -0.633 38.463 39.000 0.161 0.000 1.008 71 F HN -0.213 nan 8.300 nan 0.000 0.480 72 K N 0.500 121.086 120.400 0.310 0.000 2.026 72 K HA -0.230 4.093 4.320 0.005 0.000 0.208 72 K C 2.108 178.804 176.600 0.160 0.000 1.048 72 K CA 1.460 57.863 56.287 0.193 0.000 0.929 72 K CB -0.427 32.158 32.500 0.142 0.000 0.713 72 K HN 0.192 nan 8.250 nan 0.000 0.439 73 L N 0.971 122.302 121.223 0.181 0.000 2.017 73 L HA -0.096 4.246 4.340 0.005 0.000 0.208 73 L C 2.216 179.158 176.870 0.120 0.000 1.073 73 L CA 2.157 57.088 54.840 0.151 0.000 0.745 73 L CB -0.736 41.439 42.059 0.192 0.000 0.894 73 L HN 0.242 nan 8.230 nan 0.000 0.432 74 A N -1.247 121.654 122.820 0.135 0.000 1.898 74 A HA -0.221 4.101 4.320 0.005 0.000 0.216 74 A C 2.183 179.788 177.584 0.037 0.000 1.181 74 A CA 1.639 53.712 52.037 0.060 0.000 0.620 74 A CB -0.562 18.456 19.000 0.030 0.000 0.819 74 A HN 0.649 nan 8.150 nan 0.000 0.442 75 Q N -1.163 118.679 119.800 0.070 0.000 2.084 75 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 75 Q C 2.389 178.422 176.000 0.054 0.000 0.978 75 Q CA 1.738 57.581 55.803 0.066 0.000 0.844 75 Q CB -0.179 28.621 28.738 0.104 0.000 0.898 75 Q HN 0.539 nan 8.270 nan 0.000 0.426 76 R N 0.811 121.349 120.500 0.063 0.000 2.066 76 R HA -0.082 4.261 4.340 0.005 0.000 0.232 76 R C 2.037 178.359 176.300 0.037 0.000 1.131 76 R CA 1.548 57.679 56.100 0.050 0.000 0.955 76 R CB -0.721 29.613 30.300 0.057 0.000 0.851 76 R HN 0.260 nan 8.270 nan 0.000 0.432 77 A N 0.070 122.912 122.820 0.036 0.000 1.883 77 A HA -0.265 4.058 4.320 0.005 0.000 0.217 77 A C 2.124 179.716 177.584 0.012 0.000 1.186 77 A CA 1.862 53.911 52.037 0.021 0.000 0.624 77 A CB -0.729 18.279 19.000 0.014 0.000 0.822 77 A HN 0.470 nan 8.150 nan 0.000 0.444 78 Q N 0.000 119.807 119.800 0.011 0.000 2.084 78 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 78 Q C 1.846 177.854 176.000 0.014 0.000 0.978 78 Q CA 2.217 58.026 55.803 0.010 0.000 0.844 78 Q CB -0.372 28.370 28.738 0.007 0.000 0.898 78 Q HN 0.761 nan 8.270 nan 0.000 0.426 79 E N -0.235 119.976 120.200 0.018 0.000 2.058 79 E HA -0.206 4.147 4.350 0.005 0.000 0.194 79 E C 2.036 178.645 176.600 0.015 0.000 0.997 79 E CA 1.463 57.874 56.400 0.018 0.000 0.801 79 E CB -0.224 29.490 29.700 0.023 0.000 0.746 79 E HN 0.366 nan 8.360 nan 0.000 0.450 80 L N 0.519 121.751 121.223 0.015 0.000 2.056 80 L HA -0.185 4.158 4.340 0.005 0.000 0.207 80 L C 2.456 179.331 176.870 0.008 0.000 1.078 80 L CA 0.793 55.640 54.840 0.012 0.000 0.749 80 L CB -0.300 41.767 42.059 0.013 0.000 0.901 80 L HN 0.156 nan 8.230 nan 0.000 0.433 81 L N -0.484 120.743 121.223 0.007 0.000 2.131 81 L HA -0.229 4.114 4.340 0.005 0.000 0.210 81 L C 1.856 178.729 176.870 0.006 0.000 1.092 81 L CA 0.941 55.784 54.840 0.004 0.000 0.759 81 L CB -0.549 41.511 42.059 0.002 0.000 0.903 81 L HN 0.275 nan 8.230 nan 0.000 0.435 82 D N -0.673 119.732 120.400 0.009 0.000 2.348 82 D HA -0.085 4.557 4.640 0.005 0.000 0.216 82 D C 0.614 176.918 176.300 0.006 0.000 0.970 82 D CA 0.649 54.654 54.000 0.008 0.000 0.889 82 D CB -0.195 40.610 40.800 0.009 0.000 0.912 82 D HN 0.194 nan 8.370 nan 0.000 0.524 83 D N 0.067 120.471 120.400 0.006 0.000 2.317 83 D HA 0.006 4.648 4.640 0.005 0.000 0.252 83 D C 1.225 177.527 176.300 0.003 0.000 1.174 83 D CA -0.049 53.954 54.000 0.005 0.000 0.866 83 D CB 1.102 41.906 40.800 0.006 0.000 1.127 83 D HN -0.083 nan 8.370 nan 0.000 0.467 84 S N 3.958 119.660 115.700 0.002 0.000 2.469 84 S HA -0.154 4.319 4.470 0.005 0.000 0.238 84 S C 1.482 176.082 174.600 -0.000 0.000 0.998 84 S CA 0.607 58.807 58.200 0.001 0.000 0.957 84 S CB -0.053 63.148 63.200 0.000 0.000 0.764 84 S HN 0.533 nan 8.310 nan 0.000 0.514 85 R N 0.204 120.704 120.500 0.001 0.000 2.275 85 R HA 0.280 4.623 4.340 0.005 0.000 0.199 85 R C -0.173 176.127 176.300 -0.000 0.000 0.989 85 R CA 0.260 56.361 56.100 0.001 0.000 1.016 85 R CB -0.019 30.282 30.300 0.002 0.000 0.918 85 R HN 0.387 nan 8.270 nan 0.000 0.473 86 I N 1.418 121.988 120.570 -0.000 0.000 2.321 86 I HA 0.100 4.273 4.170 0.005 0.000 0.291 86 I C 0.558 176.673 176.117 -0.004 0.000 0.998 86 I CA -0.149 61.150 61.300 -0.001 0.000 1.227 86 I CB 1.822 39.823 38.000 0.001 0.000 1.368 86 I HN -0.051 nan 8.210 nan 0.000 0.466 87 Q N 3.742 123.538 119.800 -0.007 0.000 2.376 87 Q HA 0.311 4.653 4.340 0.005 0.000 0.206 87 Q C 0.764 176.756 176.000 -0.012 0.000 0.921 87 Q CA 0.296 56.093 55.803 -0.010 0.000 0.911 87 Q CB 0.718 29.449 28.738 -0.011 0.000 1.032 87 Q HN 0.909 nan 8.270 nan 0.000 0.510 88 G N -1.747 107.046 108.800 -0.011 0.000 2.466 88 G HA2 0.505 4.467 3.960 0.005 0.000 0.291 88 G HA3 0.505 4.467 3.960 0.005 0.000 0.291 88 G C -1.874 173.020 174.900 -0.010 0.000 1.460 88 G CA -0.625 44.467 45.100 -0.013 0.000 0.791 88 G HN -0.147 nan 8.290 nan 0.000 0.505 89 V N -0.039 119.869 119.914 -0.010 0.000 2.638 89 V HA 0.672 4.795 4.120 0.005 0.000 0.306 89 V C -0.372 175.719 176.094 -0.005 0.000 1.052 89 V CA -0.724 61.573 62.300 -0.004 0.000 0.885 89 V CB 1.717 33.539 31.823 -0.001 0.000 0.999 89 V HN 0.700 nan 8.190 nan 0.000 0.424 90 V N 5.986 125.901 119.914 0.001 0.000 2.459 90 V HA 0.570 4.692 4.120 0.005 0.000 0.295 90 V C -0.399 175.707 176.094 0.020 0.000 1.029 90 V CA -0.441 61.861 62.300 0.004 0.000 0.874 90 V CB 1.920 33.742 31.823 -0.002 0.000 0.985 90 V HN 0.700 nan 8.190 nan 0.000 0.438 91 I N 3.976 124.563 120.570 0.029 0.000 2.418 91 I HA 0.395 4.568 4.170 0.005 0.000 0.287 91 I C 0.322 176.486 176.117 0.079 0.000 1.008 91 I CA -0.353 60.982 61.300 0.059 0.000 1.104 91 I CB 2.302 40.346 38.000 0.075 0.000 1.264 91 I HN 0.707 nan 8.210 nan 0.000 0.438 92 T N 2.208 116.813 114.554 0.086 0.000 2.845 92 T HA 0.445 4.798 4.350 0.005 0.000 0.288 92 T C -0.520 174.275 174.700 0.158 0.000 0.980 92 T CA -0.464 61.696 62.100 0.099 0.000 1.071 92 T CB 1.264 70.172 68.868 0.067 0.000 0.941 92 T HN 0.564 nan 8.240 nan 0.000 0.487 93 H N 0.725 119.822 119.070 0.046 0.000 3.046 93 H HA 0.431 4.990 4.556 0.005 0.000 0.363 93 H C 0.287 175.661 175.328 0.076 0.000 1.203 93 H CA -0.376 55.711 56.048 0.065 0.000 1.169 93 H CB 1.720 31.520 29.762 0.064 0.000 1.851 93 H HN 1.065 nan 8.280 nan 0.000 0.546 94 G N 0.828 109.710 108.800 0.136 0.000 2.554 94 G HA2 0.090 4.053 3.960 0.005 0.000 0.238 94 G HA3 0.090 4.053 3.960 0.005 0.000 0.238 94 G C 1.121 176.238 174.900 0.361 0.000 1.259 94 G CA 0.365 45.583 45.100 0.196 0.000 0.843 94 G HN 0.682 nan 8.290 nan 0.000 0.582 95 T N -1.387 113.340 114.554 0.289 0.000 3.023 95 T HA -0.049 4.304 4.350 0.005 0.000 0.266 95 T C 1.440 176.344 174.700 0.340 0.000 1.093 95 T CA 1.311 63.650 62.100 0.398 0.000 1.129 95 T CB 0.006 69.120 68.868 0.409 0.000 0.899 95 T HN 0.350 nan 8.240 nan 0.000 0.491 96 D N 2.579 123.111 120.400 0.221 0.000 2.117 96 D HA -0.064 4.578 4.640 0.005 0.000 0.197 96 D C 2.078 178.488 176.300 0.183 0.000 0.987 96 D CA 2.059 56.148 54.000 0.147 0.000 0.829 96 D CB -0.389 40.469 40.800 0.097 0.000 0.961 96 D HN 0.716 nan 8.370 nan 0.000 0.460 97 T N -2.186 112.525 114.554 0.261 0.000 3.132 97 T HA 0.224 4.576 4.350 0.005 0.000 0.274 97 T C 1.702 176.568 174.700 0.276 0.000 1.011 97 T CA -0.324 61.943 62.100 0.278 0.000 0.899 97 T CB -0.221 68.819 68.868 0.288 0.000 1.089 97 T HN 0.028 nan 8.240 nan 0.000 0.543 98 L N 2.049 123.396 121.223 0.208 0.000 2.043 98 L HA -0.189 4.154 4.340 0.005 0.000 0.212 98 L C 2.840 179.666 176.870 -0.074 0.000 1.075 98 L CA 2.424 57.178 54.840 -0.144 0.000 0.752 98 L CB -0.304 41.730 42.059 -0.041 0.000 0.891 98 L HN 0.548 nan 8.230 nan 0.000 0.432 99 E N -0.698 119.568 120.200 0.110 0.000 2.204 99 E HA -0.280 4.073 4.350 0.005 0.000 0.195 99 E C 1.639 178.302 176.600 0.105 0.000 0.990 99 E CA 1.560 58.017 56.400 0.094 0.000 0.821 99 E CB -0.329 29.460 29.700 0.147 0.000 0.750 99 E HN 0.680 nan 8.360 nan 0.000 0.477 100 E N 0.951 121.249 120.200 0.164 0.000 2.051 100 E HA -0.049 4.303 4.350 0.005 0.000 0.189 100 E C 2.285 178.929 176.600 0.073 0.000 0.979 100 E CA 1.029 57.572 56.400 0.238 0.000 0.803 100 E CB 0.055 30.002 29.700 0.411 0.000 0.761 100 E HN 0.151 nan 8.360 nan 0.000 0.451 101 S N 1.048 116.783 115.700 0.059 0.000 2.370 101 S HA -0.185 4.288 4.470 0.005 0.000 0.226 101 S C 2.134 176.601 174.600 -0.221 0.000 1.033 101 S CA 1.065 59.127 58.200 -0.230 0.000 1.011 101 S CB -0.219 62.966 63.200 -0.025 0.000 0.852 101 S HN 0.369 nan 8.310 nan 0.000 0.457 102 A N 0.211 122.950 122.820 -0.134 0.000 1.902 102 A HA -0.113 4.210 4.320 0.005 0.000 0.217 102 A C 1.930 179.505 177.584 -0.015 0.000 1.181 102 A CA 1.401 53.383 52.037 -0.090 0.000 0.623 102 A CB -0.922 18.030 19.000 -0.080 0.000 0.818 102 A HN 0.641 nan 8.150 nan 0.000 0.443 103 Y N -1.561 118.664 120.300 -0.124 0.000 2.242 103 Y HA -0.176 4.380 4.550 0.010 0.000 0.291 103 Y C 2.088 177.882 175.900 -0.176 0.000 1.137 103 Y CA 1.573 59.608 58.100 -0.110 0.000 1.181 103 Y CB -0.236 38.193 38.460 -0.052 0.000 0.989 103 Y HN 0.371 nan 8.280 nan 0.000 0.527 104 F N 0.702 120.368 119.950 -0.473 0.000 2.069 104 F HA -0.306 4.222 4.527 0.003 0.000 0.298 104 F C 1.800 177.288 175.800 -0.519 0.000 1.113 104 F CA 1.908 59.503 58.000 -0.674 0.000 1.214 104 F CB -0.665 37.628 39.000 -1.179 0.000 0.978 104 F HN -0.019 nan 8.300 nan 0.000 0.474 105 L N 0.144 121.118 121.223 -0.414 0.000 2.083 105 L HA -0.243 4.099 4.340 0.005 0.000 0.209 105 L C 2.190 178.859 176.870 -0.334 0.000 1.083 105 L CA 1.580 56.194 54.840 -0.378 0.000 0.752 105 L CB -0.972 40.980 42.059 -0.178 0.000 0.899 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 N N 0.210 118.754 118.700 -0.260 0.000 2.272 106 N HA -0.162 4.581 4.740 0.005 0.000 0.185 106 N C 1.652 177.037 175.510 -0.209 0.000 1.014 106 N CA 1.214 54.165 53.050 -0.166 0.000 0.870 106 N CB 0.003 38.469 38.487 -0.035 0.000 0.975 106 N HN 0.275 nan 8.380 nan 0.000 0.433 107 L N -0.947 120.038 121.223 -0.396 0.000 2.463 107 L HA 0.106 4.449 4.340 0.005 0.000 0.219 107 L C 1.669 178.362 176.870 -0.294 0.000 1.088 107 L CA 0.232 54.853 54.840 -0.365 0.000 0.849 107 L CB 0.180 41.872 42.059 -0.611 0.000 1.012 107 L HN 0.123 nan 8.230 nan 0.000 0.468 108 V N -4.083 115.565 119.914 -0.443 0.000 3.570 108 V HA 0.224 4.347 4.120 0.005 0.000 0.257 108 V C 0.892 176.921 176.094 -0.107 0.000 1.272 108 V CA -0.233 61.869 62.300 -0.329 0.000 1.079 108 V CB -0.029 31.381 31.823 -0.687 0.000 0.829 108 V HN 0.033 nan 8.190 nan 0.000 0.454 109 L N 2.352 123.477 121.223 -0.164 0.000 2.331 109 L HA 0.436 4.779 4.340 0.005 0.000 0.278 109 L C 0.021 176.860 176.870 -0.053 0.000 1.106 109 L CA 0.004 54.806 54.840 -0.062 0.000 0.824 109 L CB 0.266 42.266 42.059 -0.097 0.000 1.142 109 L HN 0.306 nan 8.230 nan 0.000 0.443 110 H N 2.722 121.756 119.070 -0.060 0.000 2.643 110 H HA 0.371 4.930 4.556 0.005 0.000 0.259 110 H C -0.663 174.650 175.328 -0.025 0.000 1.298 110 H CA -0.127 55.900 56.048 -0.035 0.000 1.301 110 H CB 1.481 31.222 29.762 -0.035 0.000 1.422 110 H HN 0.558 nan 8.280 nan 0.000 0.521 111 S N 0.861 116.564 115.700 0.006 0.000 2.552 111 S HA 0.103 4.575 4.470 0.005 0.000 0.272 111 S C 0.915 175.507 174.600 -0.013 0.000 1.150 111 S CA -0.392 57.810 58.200 0.004 0.000 0.849 111 S CB 1.361 64.561 63.200 -0.000 0.000 1.113 111 S HN 0.602 nan 8.310 nan 0.000 0.458 112 T N 0.337 114.886 114.554 -0.009 0.000 3.081 112 T HA 0.332 4.684 4.350 0.005 0.000 0.250 112 T C 0.360 175.043 174.700 -0.027 0.000 1.100 112 T CA 0.091 62.183 62.100 -0.013 0.000 1.038 112 T CB -0.291 68.571 68.868 -0.011 0.000 0.962 112 T HN 0.492 nan 8.240 nan 0.000 0.516 113 K N 2.616 123.001 120.400 -0.024 0.000 2.295 113 K HA 0.311 4.634 4.320 0.005 0.000 0.270 113 K C -2.742 173.836 176.600 -0.036 0.000 1.011 113 K CA -1.810 54.460 56.287 -0.027 0.000 0.953 113 K CB 0.121 32.610 32.500 -0.018 0.000 0.956 113 K HN 0.121 nan 8.250 nan 0.000 0.477 114 P HA 0.013 nan 4.420 nan 0.000 0.267 114 P C -1.045 176.236 177.300 -0.032 0.000 1.205 114 P CA -0.144 62.934 63.100 -0.037 0.000 0.765 114 P CB 0.604 32.291 31.700 -0.022 0.000 0.828 115 V N 4.947 124.836 119.914 -0.041 0.000 2.444 115 V HA 0.350 4.473 4.120 0.005 0.000 0.294 115 V C -0.083 175.991 176.094 -0.034 0.000 1.022 115 V CA -0.563 61.716 62.300 -0.035 0.000 0.850 115 V CB 2.140 33.936 31.823 -0.046 0.000 0.992 115 V HN 0.206 nan 8.190 nan 0.000 0.426 116 V N 6.362 126.262 119.914 -0.023 0.000 2.531 116 V HA 0.522 4.644 4.120 0.005 0.000 0.301 116 V C -0.531 175.550 176.094 -0.022 0.000 1.034 116 V CA -0.576 61.711 62.300 -0.021 0.000 0.865 116 V CB 1.778 33.592 31.823 -0.015 0.000 0.995 116 V HN 0.622 nan 8.190 nan 0.000 0.424 117 L N 5.001 126.200 121.223 -0.041 0.000 2.325 117 L HA 0.791 5.134 4.340 0.005 0.000 0.279 117 L C -0.201 176.635 176.870 -0.057 0.000 1.054 117 L CA -0.155 54.656 54.840 -0.049 0.000 0.804 117 L CB 1.792 43.787 42.059 -0.108 0.000 1.200 117 L HN 0.504 nan 8.230 nan 0.000 0.436 118 V N 1.532 121.433 119.914 -0.021 0.000 3.012 118 V HA 0.971 5.094 4.120 0.005 0.000 0.307 118 V C -0.441 175.672 176.094 0.032 0.000 1.166 118 V CA 0.184 62.475 62.300 -0.015 0.000 0.974 118 V CB 1.986 33.812 31.823 0.005 0.000 1.040 118 V HN 0.789 nan 8.190 nan 0.000 0.428 119 G N 3.015 111.840 108.800 0.041 0.000 3.021 119 G HA2 0.983 4.946 3.960 0.005 0.000 0.290 119 G HA3 0.983 4.946 3.960 0.005 0.000 0.290 119 G C -1.103 173.864 174.900 0.111 0.000 1.291 119 G CA -0.234 44.926 45.100 0.101 0.000 0.834 119 G HN 1.673 nan 8.290 nan 0.000 0.564 120 A N -0.917 121.981 122.820 0.130 0.000 2.520 120 A HA 0.623 4.946 4.320 0.005 0.000 0.298 120 A C 0.249 177.912 177.584 0.131 0.000 1.051 120 A CA -0.499 51.610 52.037 0.120 0.000 0.690 120 A CB 1.725 20.776 19.000 0.086 0.000 1.281 120 A HN 0.459 nan 8.150 nan 0.000 0.402 121 M N 0.437 120.114 119.600 0.129 0.000 2.510 121 M HA 0.148 4.631 4.480 0.005 0.000 0.256 121 M C 0.540 176.889 176.300 0.081 0.000 1.132 121 M CA 1.052 56.420 55.300 0.114 0.000 1.105 121 M CB -0.568 32.106 32.600 0.124 0.000 1.375 121 M HN 0.689 nan 8.290 nan 0.000 0.477 122 R N 1.380 121.924 120.500 0.073 0.000 2.562 122 R HA 0.287 4.630 4.340 0.005 0.000 0.298 122 R C -0.190 176.140 176.300 0.050 0.000 0.961 122 R CA -0.655 55.478 56.100 0.056 0.000 0.881 122 R CB 1.218 31.550 30.300 0.052 0.000 1.159 122 R HN 0.218 nan 8.270 nan 0.000 0.450 123 N N 0.725 119.449 118.700 0.040 0.000 2.415 123 N HA 0.039 4.782 4.740 0.005 0.000 0.248 123 N C 0.791 176.321 175.510 0.033 0.000 1.271 123 N CA 0.130 53.201 53.050 0.036 0.000 0.913 123 N CB 0.977 39.481 38.487 0.028 0.000 1.129 123 N HN 0.600 nan 8.380 nan 0.000 0.444 124 A N 0.894 123.733 122.820 0.032 0.000 2.070 124 A HA -0.144 4.179 4.320 0.005 0.000 0.220 124 A C 1.856 179.455 177.584 0.025 0.000 1.159 124 A CA 1.615 53.670 52.037 0.030 0.000 0.656 124 A CB -1.035 17.983 19.000 0.029 0.000 0.800 124 A HN 0.848 nan 8.150 nan 0.000 0.453 125 S N -1.110 114.603 115.700 0.022 0.000 2.577 125 S HA 0.246 4.719 4.470 0.005 0.000 0.219 125 S C 0.723 175.334 174.600 0.019 0.000 0.962 125 S CA 0.362 58.573 58.200 0.019 0.000 0.921 125 S CB -0.454 62.755 63.200 0.016 0.000 0.789 125 S HN 0.410 nan 8.310 nan 0.000 0.497 126 S N 1.469 117.182 115.700 0.022 0.000 2.576 126 S HA 0.410 4.883 4.470 0.005 0.000 0.276 126 S C 0.267 174.880 174.600 0.022 0.000 1.339 126 S CA -0.734 57.480 58.200 0.022 0.000 1.039 126 S CB -0.070 63.147 63.200 0.027 0.000 0.902 126 S HN 0.511 nan 8.310 nan 0.000 0.516 127 L N 3.717 124.952 121.223 0.020 0.000 2.543 127 L HA 0.026 4.369 4.340 0.005 0.000 0.285 127 L C 1.166 178.051 176.870 0.026 0.000 1.236 127 L CA 0.107 54.959 54.840 0.021 0.000 0.871 127 L CB 0.042 42.112 42.059 0.019 0.000 1.121 127 L HN 0.986 nan 8.230 nan 0.000 0.501 128 S N 0.952 116.667 115.700 0.026 0.000 3.614 128 S HA -0.197 4.276 4.470 0.005 0.000 0.360 128 S C 0.421 175.041 174.600 0.034 0.000 1.023 128 S CA 0.474 58.692 58.200 0.030 0.000 1.114 128 S CB -1.198 62.022 63.200 0.033 0.000 0.907 128 S HN 0.868 nan 8.310 nan 0.000 0.470 129 A N 1.459 124.298 122.820 0.032 0.000 2.511 129 A HA 0.359 4.682 4.320 0.005 0.000 0.242 129 A C 1.253 178.860 177.584 0.038 0.000 1.069 129 A CA 0.308 52.367 52.037 0.037 0.000 0.763 129 A CB 0.257 19.277 19.000 0.033 0.000 1.001 129 A HN 0.554 nan 8.150 nan 0.000 0.498 130 D N 2.456 122.884 120.400 0.047 0.000 2.348 130 D HA -0.005 4.638 4.640 0.005 0.000 0.211 130 D C 1.395 177.723 176.300 0.046 0.000 0.998 130 D CA 0.937 54.966 54.000 0.047 0.000 0.873 130 D CB -0.563 40.275 40.800 0.064 0.000 0.925 130 D HN 0.545 nan 8.370 nan 0.000 0.524 131 G N 1.166 109.996 108.800 0.050 0.000 2.418 131 G HA2 -0.159 3.804 3.960 0.005 0.000 0.217 131 G HA3 -0.159 3.804 3.960 0.005 0.000 0.217 131 G C 1.756 176.685 174.900 0.048 0.000 1.158 131 G CA 1.358 46.490 45.100 0.052 0.000 0.771 131 G HN 0.453 nan 8.290 nan 0.000 0.545 132 A N 0.546 123.391 122.820 0.041 0.000 1.865 132 A HA 0.010 4.333 4.320 0.005 0.000 0.217 132 A C 2.364 179.981 177.584 0.055 0.000 1.191 132 A CA 1.785 53.849 52.037 0.045 0.000 0.623 132 A CB -0.599 18.419 19.000 0.030 0.000 0.826 132 A HN 0.445 nan 8.150 nan 0.000 0.444 133 L N 0.258 121.492 121.223 0.018 0.000 2.093 133 L HA -0.124 4.219 4.340 0.005 0.000 0.208 133 L C 1.819 178.705 176.870 0.026 0.000 1.085 133 L CA 2.035 56.868 54.840 -0.011 0.000 0.755 133 L CB -0.913 41.078 42.059 -0.114 0.000 0.904 133 L HN 0.325 nan 8.230 nan 0.000 0.435 134 N N -0.442 118.273 118.700 0.026 0.000 2.069 134 N HA -0.206 4.536 4.740 0.005 0.000 0.191 134 N C 1.770 177.307 175.510 0.044 0.000 1.031 134 N CA 1.651 54.721 53.050 0.033 0.000 0.852 134 N CB -0.554 37.960 38.487 0.045 0.000 1.018 134 N HN 0.302 nan 8.380 nan 0.000 0.423 135 L N 0.018 121.277 121.223 0.060 0.000 2.056 135 L HA -0.110 4.232 4.340 0.005 0.000 0.207 135 L C 2.076 178.983 176.870 0.062 0.000 1.078 135 L CA 1.467 56.340 54.840 0.055 0.000 0.749 135 L CB -1.064 41.032 42.059 0.060 0.000 0.901 135 L HN 0.199 nan 8.230 nan 0.000 0.433 136 Y N 0.708 120.997 120.300 -0.018 0.000 2.114 136 Y HA -0.271 4.280 4.550 0.003 0.000 0.282 136 Y C 2.396 178.278 175.900 -0.030 0.000 1.165 136 Y CA 2.298 60.386 58.100 -0.020 0.000 1.148 136 Y CB -0.031 38.416 38.460 -0.021 0.000 0.972 136 Y HN 0.370 nan 8.280 nan 0.000 0.504 137 E N 0.120 120.358 120.200 0.063 0.000 2.106 137 E HA -0.166 4.187 4.350 0.005 0.000 0.192 137 E C 2.440 178.994 176.600 -0.077 0.000 0.984 137 E CA 0.960 57.343 56.400 -0.030 0.000 0.806 137 E CB -0.681 29.012 29.700 -0.010 0.000 0.750 137 E HN 0.583 nan 8.360 nan 0.000 0.458 138 A N 1.742 124.533 122.820 -0.048 0.000 1.883 138 A HA -0.144 4.179 4.320 0.005 0.000 0.217 138 A C 2.657 180.200 177.584 -0.068 0.000 1.186 138 A CA 1.589 53.600 52.037 -0.043 0.000 0.624 138 A CB -0.826 18.162 19.000 -0.019 0.000 0.822 138 A HN 0.130 nan 8.150 nan 0.000 0.444 139 V N 0.042 119.895 119.914 -0.102 0.000 2.343 139 V HA -0.231 3.891 4.120 0.005 0.000 0.247 139 V C 2.779 178.782 176.094 -0.152 0.000 1.051 139 V CA 2.298 64.525 62.300 -0.122 0.000 1.036 139 V CB -0.906 30.830 31.823 -0.144 0.000 0.654 139 V HN 0.570 nan 8.190 nan 0.000 0.451 140 S N 0.005 115.567 115.700 -0.230 0.000 2.370 140 S HA -0.186 4.287 4.470 0.005 0.000 0.226 140 S C 2.016 176.560 174.600 -0.092 0.000 1.033 140 S CA 1.607 59.691 58.200 -0.193 0.000 1.011 140 S CB -0.320 62.741 63.200 -0.231 0.000 0.852 140 S HN 0.402 nan 8.310 nan 0.000 0.457 141 V N 1.898 121.770 119.914 -0.070 0.000 2.343 141 V HA -0.171 3.952 4.120 0.005 0.000 0.247 141 V C 2.618 178.715 176.094 0.005 0.000 1.051 141 V CA 1.634 63.923 62.300 -0.018 0.000 1.036 141 V CB -1.174 30.639 31.823 -0.016 0.000 0.654 141 V HN 0.553 nan 8.190 nan 0.000 0.451 142 A N 0.389 123.196 122.820 -0.022 0.000 2.015 142 A HA -0.106 4.217 4.320 0.005 0.000 0.219 142 A C 2.254 179.827 177.584 -0.019 0.000 1.163 142 A CA 1.897 53.924 52.037 -0.017 0.000 0.646 142 A CB -0.512 18.472 19.000 -0.026 0.000 0.806 142 A HN 0.673 nan 8.150 nan 0.000 0.448 143 V N -2.244 117.652 119.914 -0.030 0.000 3.406 143 V HA 0.084 4.207 4.120 0.005 0.000 0.263 143 V C 0.673 176.760 176.094 -0.012 0.000 1.172 143 V CA 0.345 62.630 62.300 -0.026 0.000 1.140 143 V CB -0.992 30.806 31.823 -0.041 0.000 0.784 143 V HN 0.491 nan 8.190 nan 0.000 0.467 144 N N 2.422 121.123 118.700 0.002 0.000 2.497 144 N HA -0.021 4.721 4.740 0.005 0.000 0.268 144 N C 1.293 176.816 175.510 0.022 0.000 1.171 144 N CA 0.771 53.836 53.050 0.024 0.000 0.948 144 N CB 1.412 39.937 38.487 0.062 0.000 1.069 144 N HN 0.759 nan 8.380 nan 0.000 0.460 145 E N 3.555 123.762 120.200 0.010 0.000 2.160 145 E HA -0.182 4.171 4.350 0.005 0.000 0.195 145 E C 0.679 177.265 176.600 -0.022 0.000 0.991 145 E CA 1.072 57.468 56.400 -0.007 0.000 0.810 145 E CB 0.071 29.766 29.700 -0.009 0.000 0.742 145 E HN 0.421 nan 8.360 nan 0.000 0.466 146 K N 0.581 120.981 120.400 0.000 0.000 2.439 146 K HA 0.100 4.423 4.320 0.005 0.000 0.197 146 K C 1.805 178.273 176.600 -0.218 0.000 1.041 146 K CA 0.537 56.788 56.287 -0.060 0.000 0.970 146 K CB 0.167 32.699 32.500 0.053 0.000 0.773 146 K HN 0.094 nan 8.250 nan 0.000 0.479 147 S N 0.980 116.633 115.700 -0.080 0.000 2.522 147 S HA 0.065 4.537 4.470 0.005 0.000 0.227 147 S C 0.893 175.400 174.600 -0.155 0.000 0.986 147 S CA 0.004 58.135 58.200 -0.115 0.000 0.929 147 S CB 0.030 63.275 63.200 0.075 0.000 0.769 147 S HN 0.332 nan 8.310 nan 0.000 0.529 148 A N 2.047 124.793 122.820 -0.123 0.000 2.445 148 A HA 0.405 4.728 4.320 0.005 0.000 0.242 148 A C 0.896 178.409 177.584 -0.119 0.000 1.075 148 A CA -0.252 51.726 52.037 -0.099 0.000 0.777 148 A CB -0.310 18.651 19.000 -0.065 0.000 1.013 148 A HN 0.329 nan 8.150 nan 0.000 0.493 149 N N -0.698 117.956 118.700 -0.076 0.000 2.735 149 N HA -0.159 4.583 4.740 0.005 0.000 0.248 149 N C 0.264 175.749 175.510 -0.042 0.000 1.083 149 N CA 1.757 54.794 53.050 -0.022 0.000 0.703 149 N CB -0.965 37.517 38.487 -0.009 0.000 1.005 149 N HN 0.755 nan 8.380 nan 0.000 0.550 150 K N -0.405 119.892 120.400 -0.173 0.000 2.387 150 K HA 0.370 4.692 4.320 0.005 0.000 0.203 150 K C 0.956 177.240 176.600 -0.528 0.000 1.030 150 K CA 0.295 56.427 56.287 -0.257 0.000 1.099 150 K CB 0.507 32.844 32.500 -0.271 0.000 0.863 150 K HN 0.452 nan 8.250 nan 0.000 0.529 151 G N 0.942 109.296 108.800 -0.744 0.000 2.741 151 G HA2 -0.255 3.708 3.960 0.005 0.000 0.222 151 G HA3 -0.255 3.708 3.960 0.005 0.000 0.222 151 G C -0.374 174.342 174.900 -0.306 0.000 1.364 151 G CA -0.778 43.845 45.100 -0.795 0.000 0.866 151 G HN -0.027 nan 8.290 nan 0.000 0.555 152 V N 0.797 120.594 119.914 -0.196 0.000 2.655 152 V HA 0.447 4.570 4.120 0.005 0.000 0.300 152 V C 1.106 177.158 176.094 -0.070 0.000 1.044 152 V CA 0.332 62.567 62.300 -0.107 0.000 1.095 152 V CB 0.784 32.554 31.823 -0.088 0.000 0.952 152 V HN 0.648 nan 8.190 nan 0.000 0.485 153 L N 4.918 126.116 121.223 -0.042 0.000 2.333 153 L HA 0.705 5.047 4.340 0.005 0.000 0.269 153 L C -0.679 176.189 176.870 -0.003 0.000 1.010 153 L CA -0.869 53.971 54.840 0.001 0.000 0.818 153 L CB 2.112 44.186 42.059 0.025 0.000 1.306 153 L HN 0.301 nan 8.230 nan 0.000 0.430 154 V N 2.543 122.478 119.914 0.035 0.000 2.444 154 V HA 0.402 4.524 4.120 0.005 0.000 0.294 154 V C -0.350 175.786 176.094 0.071 0.000 1.022 154 V CA -0.605 61.694 62.300 -0.001 0.000 0.850 154 V CB 2.193 33.970 31.823 -0.077 0.000 0.992 154 V HN 0.411 nan 8.190 nan 0.000 0.426 155 V N 6.500 126.419 119.914 0.008 0.000 2.357 155 V HA 0.632 4.755 4.120 0.005 0.000 0.284 155 V C -0.175 175.934 176.094 0.025 0.000 1.018 155 V CA -0.263 62.045 62.300 0.013 0.000 0.841 155 V CB 1.467 33.279 31.823 -0.018 0.000 0.991 155 V HN 0.745 nan 8.190 nan 0.000 0.437 156 M N 2.945 122.604 119.600 0.099 0.000 2.371 156 M HA 0.377 4.860 4.480 0.005 0.000 0.287 156 M C -0.284 176.112 176.300 0.160 0.000 1.149 156 M CA -0.523 54.857 55.300 0.133 0.000 0.929 156 M CB 1.397 34.103 32.600 0.178 0.000 1.683 156 M HN 0.779 nan 8.290 nan 0.000 0.470 157 D N 2.556 123.025 120.400 0.115 0.000 2.697 157 D HA -0.183 4.460 4.640 0.005 0.000 0.238 157 D C -0.405 175.930 176.300 0.057 0.000 1.152 157 D CA 1.699 55.757 54.000 0.097 0.000 0.666 157 D CB -0.614 40.274 40.800 0.146 0.000 1.037 157 D HN 0.789 nan 8.370 nan 0.000 0.423 158 D N -1.319 119.091 120.400 0.017 0.000 3.012 158 D HA -0.181 4.462 4.640 0.005 0.000 0.222 158 D C -0.175 176.096 176.300 -0.049 0.000 1.167 158 D CA 1.655 55.659 54.000 0.006 0.000 0.854 158 D CB -1.735 39.112 40.800 0.077 0.000 1.107 158 D HN 0.486 nan 8.370 nan 0.000 0.421 159 T N 0.103 114.593 114.554 -0.107 0.000 2.900 159 T HA 0.708 5.060 4.350 0.005 0.000 0.295 159 T C 0.383 174.838 174.700 -0.409 0.000 1.044 159 T CA -0.613 61.301 62.100 -0.310 0.000 0.995 159 T CB 2.156 70.766 68.868 -0.431 0.000 1.072 159 T HN -0.004 nan 8.240 nan 0.000 0.473 160 I N 2.781 123.056 120.570 -0.492 0.000 2.362 160 I HA 0.506 4.679 4.170 0.005 0.000 0.289 160 I C -1.092 174.777 176.117 -0.414 0.000 0.994 160 I CA -0.682 60.419 61.300 -0.330 0.000 1.158 160 I CB 0.923 38.792 38.000 -0.220 0.000 1.315 160 I HN 0.467 nan 8.210 nan 0.000 0.451 161 F N 2.994 122.949 119.950 0.008 0.000 2.522 161 F HA 0.447 4.968 4.527 -0.011 0.000 0.324 161 F C 0.704 176.511 175.800 0.013 0.000 1.077 161 F CA -0.779 57.232 58.000 0.018 0.000 0.944 161 F CB 1.937 40.939 39.000 0.003 0.000 1.175 161 F HN 0.391 nan 8.300 nan 0.000 0.468 162 S N 0.426 116.259 115.700 0.221 0.000 2.584 162 S HA 0.268 4.741 4.470 0.005 0.000 0.273 162 S C 0.729 175.386 174.600 0.095 0.000 1.311 162 S CA -0.809 57.459 58.200 0.115 0.000 1.034 162 S CB 1.534 64.785 63.200 0.085 0.000 0.939 162 S HN 0.499 nan 8.310 nan 0.000 0.513 163 V N 2.498 122.446 119.914 0.055 0.000 2.392 163 V HA -0.173 3.950 4.120 0.005 0.000 0.249 163 V C 2.897 179.023 176.094 0.052 0.000 1.059 163 V CA 2.272 64.605 62.300 0.056 0.000 1.051 163 V CB -0.862 30.999 31.823 0.063 0.000 0.658 163 V HN 0.996 nan 8.190 nan 0.000 0.455 164 R N -0.315 120.221 120.500 0.060 0.000 2.096 164 R HA -0.157 4.185 4.340 0.005 0.000 0.235 164 R C 2.090 178.288 176.300 -0.169 0.000 1.127 164 R CA 1.600 57.620 56.100 -0.132 0.000 0.968 164 R CB -0.010 30.294 30.300 0.007 0.000 0.861 164 R HN 0.493 nan 8.270 nan 0.000 0.440 165 E N 0.038 120.216 120.200 -0.036 0.000 2.340 165 E HA 0.001 4.354 4.350 0.005 0.000 0.194 165 E C 0.326 176.909 176.600 -0.027 0.000 0.996 165 E CA 0.129 56.523 56.400 -0.011 0.000 0.869 165 E CB 0.057 29.797 29.700 0.067 0.000 0.835 165 E HN 0.086 nan 8.360 nan 0.000 0.493 166 V N 2.204 122.092 119.914 -0.042 0.000 2.614 166 V HA 0.193 4.315 4.120 0.005 0.000 0.291 166 V C -0.123 175.949 176.094 -0.036 0.000 1.049 166 V CA -0.328 61.896 62.300 -0.127 0.000 1.038 166 V CB 1.075 32.774 31.823 -0.207 0.000 0.980 166 V HN 0.011 nan 8.190 nan 0.000 0.481 167 V N 3.507 123.410 119.914 -0.018 0.000 3.049 167 V HA 0.605 4.728 4.120 0.005 0.000 0.309 167 V C -0.604 175.452 176.094 -0.063 0.000 1.148 167 V CA -1.351 60.965 62.300 0.027 0.000 0.990 167 V CB 1.774 33.585 31.823 -0.020 0.000 1.039 167 V HN 0.888 nan 8.190 nan 0.000 0.430 168 K N 1.676 121.957 120.400 -0.198 0.000 2.312 168 K HA 0.459 4.782 4.320 0.005 0.000 0.287 168 K C 0.875 177.314 176.600 -0.267 0.000 1.062 168 K CA 0.445 56.385 56.287 -0.578 0.000 0.934 168 K CB 1.269 33.419 32.500 -0.583 0.000 1.027 168 K HN 1.102 nan 8.250 nan 0.000 0.478 169 T N 0.406 114.828 114.554 -0.219 0.000 3.001 169 T HA 0.082 4.435 4.350 0.005 0.000 0.251 169 T C 0.327 175.034 174.700 0.012 0.000 1.040 169 T CA -0.036 62.022 62.100 -0.071 0.000 0.985 169 T CB -0.049 68.802 68.868 -0.028 0.000 1.011 169 T HN 0.582 nan 8.240 nan 0.000 0.509 170 H N 0.667 119.666 119.070 -0.118 0.000 2.851 170 H HA 0.328 4.886 4.556 0.004 0.000 0.372 170 H C 0.863 176.135 175.328 -0.094 0.000 1.158 170 H CA 0.261 56.271 56.048 -0.063 0.000 1.159 170 H CB 2.709 32.490 29.762 0.031 0.000 1.757 170 H HN 0.153 nan 8.280 nan 0.000 0.546 171 T N -0.364 113.938 114.554 -0.419 0.000 2.915 171 T HA -0.120 4.233 4.350 0.005 0.000 0.269 171 T C 1.325 175.978 174.700 -0.079 0.000 1.071 171 T CA 1.813 63.773 62.100 -0.233 0.000 1.132 171 T CB -0.155 68.545 68.868 -0.280 0.000 0.878 171 T HN 0.649 nan 8.240 nan 0.000 0.479 172 T N -3.192 111.406 114.554 0.074 0.000 3.028 172 T HA 0.208 4.561 4.350 0.005 0.000 0.262 172 T C 0.354 175.138 174.700 0.140 0.000 0.916 172 T CA -0.530 61.622 62.100 0.086 0.000 0.873 172 T CB -0.219 68.650 68.868 0.000 0.000 1.232 172 T HN 0.323 nan 8.240 nan 0.000 0.529 173 H N 2.492 121.722 119.070 0.268 0.000 2.815 173 H HA 0.253 4.815 4.556 0.011 0.000 0.350 173 H C 2.009 177.346 175.328 0.016 0.000 1.080 173 H CA 0.358 56.392 56.048 -0.022 0.000 1.433 173 H CB 1.893 31.460 29.762 -0.326 0.000 1.432 173 H HN 0.181 nan 8.280 nan 0.000 0.592 174 V N 1.347 121.370 119.914 0.181 0.000 2.720 174 V HA -0.157 3.966 4.120 0.005 0.000 0.256 174 V C 1.492 177.665 176.094 0.131 0.000 1.082 174 V CA 1.703 64.083 62.300 0.134 0.000 1.101 174 V CB -0.673 31.213 31.823 0.105 0.000 0.693 174 V HN 0.636 nan 8.190 nan 0.000 0.479 175 S N -1.313 114.435 115.700 0.081 0.000 2.622 175 S HA 0.062 4.535 4.470 0.005 0.000 0.236 175 S C 1.478 176.115 174.600 0.062 0.000 0.956 175 S CA 0.527 58.770 58.200 0.071 0.000 0.971 175 S CB -0.171 63.016 63.200 -0.021 0.000 0.782 175 S HN 0.591 nan 8.310 nan 0.000 0.468 176 T N 1.168 115.751 114.554 0.048 0.000 2.803 176 T HA 0.034 4.386 4.350 0.005 0.000 0.269 176 T C 0.038 174.600 174.700 -0.230 0.000 1.052 176 T CA 0.937 62.990 62.100 -0.079 0.000 1.136 176 T CB -0.640 68.127 68.868 -0.168 0.000 0.864 176 T HN 0.494 nan 8.240 nan 0.000 0.467 177 F N 2.123 122.054 119.950 -0.032 0.000 2.456 177 F HA 0.461 4.990 4.527 0.003 0.000 0.358 177 F C 0.714 176.320 175.800 -0.324 0.000 1.095 177 F CA -0.178 57.682 58.000 -0.233 0.000 1.216 177 F CB 0.787 39.592 39.000 -0.325 0.000 1.125 177 F HN -0.099 nan 8.300 nan 0.000 0.549 178 K N 1.744 121.998 120.400 -0.244 0.000 2.512 178 K HA 0.776 5.099 4.320 0.005 0.000 0.263 178 K C -1.314 175.177 176.600 -0.182 0.000 0.966 178 K CA -1.259 54.948 56.287 -0.133 0.000 0.851 178 K CB 2.272 34.773 32.500 0.001 0.000 1.395 178 K HN 0.485 nan 8.250 nan 0.000 0.440 179 A N 2.730 125.582 122.820 0.054 0.000 2.654 179 A HA 0.300 4.623 4.320 0.005 0.000 0.345 179 A C 0.693 178.322 177.584 0.074 0.000 1.368 179 A CA -0.496 51.590 52.037 0.082 0.000 0.895 179 A CB -0.468 18.676 19.000 0.239 0.000 1.143 179 A HN 0.748 nan 8.150 nan 0.000 0.490 180 L N 0.712 121.954 121.223 0.033 0.000 2.201 180 L HA -0.141 4.201 4.340 0.005 0.000 0.212 180 L C 1.797 178.687 176.870 0.034 0.000 1.105 180 L CA 0.857 55.716 54.840 0.031 0.000 0.775 180 L CB -0.213 41.855 42.059 0.015 0.000 0.913 180 L HN 0.645 nan 8.230 nan 0.000 0.440 181 N N -0.937 117.784 118.700 0.034 0.000 2.409 181 N HA -0.032 4.711 4.740 0.005 0.000 0.174 181 N C 1.519 177.054 175.510 0.042 0.000 1.037 181 N CA 1.179 54.249 53.050 0.034 0.000 0.898 181 N CB 0.446 38.951 38.487 0.029 0.000 1.010 181 N HN 0.390 nan 8.380 nan 0.000 0.445 182 S N -0.996 114.738 115.700 0.056 0.000 3.609 182 S HA 0.735 5.207 4.470 0.005 0.000 0.182 182 S C 0.660 175.307 174.600 0.078 0.000 0.942 182 S CA 0.179 58.416 58.200 0.063 0.000 1.310 182 S CB 1.302 64.544 63.200 0.070 0.000 1.020 182 S HN 0.280 nan 8.310 nan 0.000 0.841 183 G N 0.058 108.924 108.800 0.110 0.000 2.342 183 G HA2 0.592 4.554 3.960 0.005 0.000 0.297 183 G HA3 0.592 4.554 3.960 0.005 0.000 0.297 183 G C -1.126 173.874 174.900 0.167 0.000 1.313 183 G CA -0.448 44.731 45.100 0.131 0.000 0.830 183 G HN 1.051 nan 8.290 nan 0.000 0.506 184 A N -0.418 122.467 122.820 0.109 0.000 2.445 184 A HA 0.515 4.838 4.320 0.005 0.000 0.242 184 A C 1.553 179.134 177.584 -0.005 0.000 1.075 184 A CA 0.363 52.359 52.037 -0.067 0.000 0.777 184 A CB -0.147 18.648 19.000 -0.343 0.000 1.013 184 A HN 1.630 nan 8.150 nan 0.000 0.493 185 I N -0.520 120.060 120.570 0.017 0.000 3.419 185 I HA 0.471 4.644 4.170 0.005 0.000 0.286 185 I C 0.729 176.937 176.117 0.152 0.000 1.268 185 I CA 0.528 61.903 61.300 0.125 0.000 1.414 185 I CB -0.132 37.976 38.000 0.181 0.000 1.074 185 I HN 0.609 nan 8.210 nan 0.000 0.457 186 G N 0.640 109.426 108.800 -0.024 0.000 2.550 186 G HA2 0.533 4.496 3.960 0.005 0.000 0.293 186 G HA3 0.533 4.496 3.960 0.005 0.000 0.293 186 G C -1.505 173.288 174.900 -0.180 0.000 1.402 186 G CA -0.003 45.028 45.100 -0.115 0.000 0.784 186 G HN 0.306 nan 8.290 nan 0.000 0.482 187 S N -2.058 113.550 115.700 -0.154 0.000 2.599 187 S HA 0.825 5.298 4.470 0.005 0.000 0.294 187 S C -1.293 173.231 174.600 -0.127 0.000 1.094 187 S CA -0.853 57.277 58.200 -0.117 0.000 0.931 187 S CB 1.986 65.175 63.200 -0.019 0.000 1.093 187 S HN 1.879 nan 8.310 nan 0.000 0.488 188 V N 2.454 122.330 119.914 -0.063 0.000 2.612 188 V HA 0.669 4.792 4.120 0.005 0.000 0.301 188 V C -2.398 173.756 176.094 0.101 0.000 1.059 188 V CA -0.510 61.781 62.300 -0.015 0.000 0.886 188 V CB 1.639 33.421 31.823 -0.067 0.000 1.007 188 V HN 1.000 nan 8.190 nan 0.000 0.426 189 Y N 6.626 126.919 120.300 -0.010 0.000 2.327 189 Y HA 0.544 5.098 4.550 0.006 0.000 0.325 189 Y C -0.271 175.722 175.900 0.156 0.000 0.999 189 Y CA -1.290 56.826 58.100 0.027 0.000 1.195 189 Y CB 1.022 39.529 38.460 0.079 0.000 1.132 189 Y HN 0.812 nan 8.280 nan 0.000 0.455 190 Y N 4.347 124.497 120.300 -0.250 0.000 3.037 190 Y HA -0.252 4.302 4.550 0.006 0.000 0.204 190 Y C 1.523 177.493 175.900 0.116 0.000 1.275 190 Y CA 1.559 59.576 58.100 -0.139 0.000 1.066 190 Y CB -1.133 37.123 38.460 -0.340 0.000 1.305 190 Y HN 1.025 nan 8.280 nan 0.000 0.499 191 G N -1.036 107.901 108.800 0.228 0.000 2.225 191 G HA2 -0.387 3.575 3.960 0.005 0.000 0.254 191 G HA3 -0.387 3.575 3.960 0.005 0.000 0.254 191 G C 0.270 175.217 174.900 0.078 0.000 0.988 191 G CA 0.236 45.425 45.100 0.149 0.000 0.625 191 G HN 0.493 nan 8.290 nan 0.000 0.527 192 K N 2.208 122.674 120.400 0.110 0.000 2.316 192 K HA 0.588 4.910 4.320 0.005 0.000 0.289 192 K C -0.049 176.571 176.600 0.032 0.000 1.070 192 K CA 0.192 56.527 56.287 0.080 0.000 0.928 192 K CB 0.373 32.947 32.500 0.124 0.000 1.039 192 K HN 0.080 nan 8.250 nan 0.000 0.480 193 T N 5.837 120.378 114.554 -0.022 0.000 2.794 193 T HA 0.492 4.845 4.350 0.005 0.000 0.280 193 T C -0.548 174.060 174.700 -0.154 0.000 0.987 193 T CA -0.684 61.346 62.100 -0.116 0.000 0.993 193 T CB 0.687 69.486 68.868 -0.115 0.000 0.939 193 T HN 0.481 nan 8.240 nan 0.000 0.449 194 R N 1.933 122.276 120.500 -0.262 0.000 2.574 194 R HA 0.416 4.758 4.340 0.005 0.000 0.288 194 R C -1.467 174.534 176.300 -0.498 0.000 1.004 194 R CA -0.736 55.180 56.100 -0.307 0.000 0.895 194 R CB 1.934 32.096 30.300 -0.230 0.000 1.191 194 R HN 0.589 nan 8.270 nan 0.000 0.444 195 Y N 1.155 121.278 120.300 -0.296 0.000 2.361 195 Y HA 0.234 4.787 4.550 0.005 0.000 0.332 195 Y C 0.409 176.059 175.900 -0.417 0.000 1.101 195 Y CA -0.139 57.826 58.100 -0.224 0.000 1.137 195 Y CB 1.300 39.685 38.460 -0.126 0.000 1.207 195 Y HN 0.600 nan 8.280 nan 0.000 0.463 196 Y N -0.121 120.254 120.300 0.126 0.000 2.467 196 Y HA 0.331 4.888 4.550 0.012 0.000 0.259 196 Y C -0.077 175.864 175.900 0.069 0.000 1.084 196 Y CA -0.115 58.026 58.100 0.068 0.000 1.275 196 Y CB 0.832 39.304 38.460 0.020 0.000 1.208 196 Y HN 0.346 nan 8.280 nan 0.000 0.511 197 M N 0.389 120.123 119.600 0.224 0.000 2.484 197 M HA 0.318 4.801 4.480 0.005 0.000 0.289 197 M C -1.338 175.025 176.300 0.105 0.000 1.206 197 M CA -0.584 54.802 55.300 0.144 0.000 0.892 197 M CB 2.432 35.112 32.600 0.132 0.000 1.712 197 M HN -0.017 nan 8.290 nan 0.000 0.462 198 Q N 2.638 122.475 119.800 0.062 0.000 2.331 198 Q HA 0.603 4.946 4.340 0.005 0.000 0.267 198 Q C -2.445 173.588 176.000 0.054 0.000 1.006 198 Q CA -1.506 54.317 55.803 0.033 0.000 0.818 198 Q CB 2.047 30.790 28.738 0.008 0.000 1.276 198 Q HN 0.317 nan 8.270 nan 0.000 0.450 199 P HA 0.057 nan 4.420 nan 0.000 0.271 199 P C -0.333 177.026 177.300 0.098 0.000 1.216 199 P CA 0.037 63.193 63.100 0.093 0.000 0.776 199 P CB 0.749 32.517 31.700 0.114 0.000 0.881 200 L N 0.194 121.460 121.223 0.072 0.000 2.515 200 L HA 0.144 4.486 4.340 0.005 0.000 0.223 200 L C 1.207 178.082 176.870 0.009 0.000 1.079 200 L CA -0.004 54.855 54.840 0.032 0.000 0.857 200 L CB -0.105 41.965 42.059 0.018 0.000 1.050 200 L HN 0.281 nan 8.230 nan 0.000 0.476 201 R N 1.914 122.441 120.500 0.045 0.000 2.641 201 R HA 0.162 4.504 4.340 0.005 0.000 0.269 201 R C -0.033 176.262 176.300 -0.010 0.000 1.074 201 R CA -0.077 56.034 56.100 0.018 0.000 1.133 201 R CB 0.391 30.741 30.300 0.083 0.000 1.029 201 R HN 0.074 nan 8.270 nan 0.000 0.488 202 K N 2.429 122.742 120.400 -0.145 0.000 2.436 202 K HA 0.012 4.335 4.320 0.005 0.000 0.275 202 K C -0.042 176.565 176.600 0.012 0.000 0.999 202 K CA 0.432 56.582 56.287 -0.228 0.000 0.980 202 K CB 0.275 32.508 32.500 -0.445 0.000 0.919 202 K HN 0.692 nan 8.250 nan 0.000 0.484 203 H N -1.332 117.753 119.070 0.025 0.000 2.990 203 H HA 0.257 4.816 4.556 0.005 0.000 0.336 203 H C 0.489 175.765 175.328 -0.087 0.000 1.306 203 H CA -0.287 55.770 56.048 0.015 0.000 1.118 203 H CB 0.586 30.350 29.762 0.003 0.000 1.856 203 H HN 0.697 nan 8.280 nan 0.000 0.538 204 T N -1.794 112.794 114.554 0.056 0.000 12.930 204 T HA -0.417 3.936 4.350 0.005 0.000 0.400 204 T C 1.827 176.258 174.700 -0.448 0.000 1.463 204 T CA 3.931 65.942 62.100 -0.149 0.000 2.252 204 T CB -2.494 66.377 68.868 0.005 0.000 2.673 204 T HN 1.483 nan 8.240 nan 0.000 0.523 205 T N 0.151 114.540 114.554 -0.276 0.000 2.929 205 T HA 0.013 4.365 4.350 0.005 0.000 0.271 205 T C 1.642 176.233 174.700 -0.182 0.000 1.085 205 T CA 1.800 63.748 62.100 -0.255 0.000 1.125 205 T CB -0.587 68.238 68.868 -0.072 0.000 0.874 205 T HN 0.863 nan 8.240 nan 0.000 0.494 206 E N 1.146 121.230 120.200 -0.193 0.000 2.478 206 E HA 0.171 4.524 4.350 0.005 0.000 0.194 206 E C 0.827 177.390 176.600 -0.062 0.000 1.045 206 E CA -0.197 56.117 56.400 -0.143 0.000 0.868 206 E CB 0.212 29.772 29.700 -0.234 0.000 0.885 206 E HN 0.412 nan 8.360 nan 0.000 0.505 207 S N 1.340 117.006 115.700 -0.056 0.000 2.565 207 S HA -0.023 4.450 4.470 0.005 0.000 0.276 207 S C 1.073 175.725 174.600 0.087 0.000 1.326 207 S CA -0.442 57.829 58.200 0.117 0.000 1.045 207 S CB 0.805 64.041 63.200 0.061 0.000 0.918 207 S HN 0.322 nan 8.310 nan 0.000 0.505 208 E N 3.261 123.411 120.200 -0.083 0.000 2.481 208 E HA 0.000 4.353 4.350 0.005 0.000 0.195 208 E C -0.693 175.685 176.600 -0.369 0.000 1.047 208 E CA 0.273 56.515 56.400 -0.264 0.000 0.867 208 E CB -0.097 29.383 29.700 -0.368 0.000 0.858 208 E HN 0.556 nan 8.360 nan 0.000 0.513 209 F N 2.325 122.275 119.950 -0.001 0.000 2.394 209 F HA 0.325 4.854 4.527 0.004 0.000 0.340 209 F C 0.523 176.328 175.800 0.008 0.000 1.105 209 F CA -0.678 57.285 58.000 -0.063 0.000 1.124 209 F CB 1.640 40.517 39.000 -0.204 0.000 1.145 209 F HN -0.053 nan 8.300 nan 0.000 0.505 210 S N 2.834 118.588 115.700 0.090 0.000 2.546 210 S HA 0.493 4.966 4.470 0.005 0.000 0.274 210 S C 0.285 174.864 174.600 -0.035 0.000 1.121 210 S CA -0.899 57.268 58.200 -0.056 0.000 0.887 210 S CB 1.268 64.306 63.200 -0.269 0.000 1.094 210 S HN 0.648 nan 8.310 nan 0.000 0.474 211 L N 2.038 123.222 121.223 -0.065 0.000 2.043 211 L HA -0.133 4.210 4.340 0.005 0.000 0.212 211 L C 2.886 179.782 176.870 0.043 0.000 1.075 211 L CA 1.905 56.725 54.840 -0.034 0.000 0.752 211 L CB -0.652 41.380 42.059 -0.045 0.000 0.891 211 L HN 0.995 nan 8.230 nan 0.000 0.432 212 S N -1.341 114.364 115.700 0.009 0.000 2.507 212 S HA -0.143 4.330 4.470 0.005 0.000 0.235 212 S C 1.570 176.197 174.600 0.045 0.000 0.988 212 S CA 0.607 58.822 58.200 0.026 0.000 0.944 212 S CB -0.087 63.108 63.200 -0.009 0.000 0.762 212 S HN 0.453 nan 8.310 nan 0.000 0.526 213 Q N 0.315 120.146 119.800 0.052 0.000 2.247 213 Q HA 0.463 4.806 4.340 0.005 0.000 0.211 213 Q C -0.153 175.920 176.000 0.122 0.000 0.861 213 Q CA 0.092 55.937 55.803 0.070 0.000 0.949 213 Q CB 0.368 29.136 28.738 0.051 0.000 1.115 213 Q HN 0.542 nan 8.270 nan 0.000 0.507 214 L N 0.843 122.172 121.223 0.176 0.000 2.334 214 L HA 0.519 4.862 4.340 0.005 0.000 0.276 214 L C 0.064 177.141 176.870 0.345 0.000 1.014 214 L CA -0.617 54.396 54.840 0.287 0.000 0.815 214 L CB 1.376 43.652 42.059 0.362 0.000 1.268 214 L HN -0.328 nan 8.230 nan 0.000 0.428 215 K N 0.880 121.421 120.400 0.234 0.000 2.469 215 K HA 0.437 4.759 4.320 0.005 0.000 0.254 215 K C -0.891 175.607 176.600 -0.169 0.000 0.939 215 K CA -0.674 55.636 56.287 0.038 0.000 0.812 215 K CB 2.515 35.027 32.500 0.020 0.000 1.301 215 K HN 0.439 nan 8.250 nan 0.000 0.433 216 T N 3.072 117.365 114.554 -0.436 0.000 2.889 216 T HA 0.422 4.775 4.350 0.005 0.000 0.291 216 T C -2.071 172.505 174.700 -0.207 0.000 0.995 216 T CA -1.193 60.639 62.100 -0.446 0.000 1.092 216 T CB 0.546 69.012 68.868 -0.670 0.000 0.954 216 T HN 0.311 nan 8.240 nan 0.000 0.506 217 P HA 0.373 nan 4.420 nan 0.000 0.278 217 P C -0.490 176.774 177.300 -0.059 0.000 1.238 217 P CA -0.587 62.439 63.100 -0.124 0.000 0.794 217 P CB 0.629 32.281 31.700 -0.080 0.000 0.955 218 L N 3.088 124.302 121.223 -0.015 0.000 2.464 218 L HA 0.237 4.580 4.340 0.005 0.000 0.264 218 L C -1.791 175.109 176.870 0.051 0.000 1.199 218 L CA -1.847 53.037 54.840 0.073 0.000 0.818 218 L CB -0.461 41.692 42.059 0.157 0.000 1.102 218 L HN 0.285 nan 8.230 nan 0.000 0.473 219 P HA -0.025 nan 4.420 nan 0.000 0.266 219 P C -0.904 176.429 177.300 0.054 0.000 1.195 219 P CA -0.070 63.064 63.100 0.058 0.000 0.768 219 P CB 0.353 32.096 31.700 0.072 0.000 0.838 220 K N 2.547 122.972 120.400 0.042 0.000 2.379 220 K HA 0.268 4.591 4.320 0.005 0.000 0.284 220 K C -1.117 175.511 176.600 0.046 0.000 1.044 220 K CA -0.142 56.166 56.287 0.034 0.000 0.974 220 K CB 0.107 32.623 32.500 0.027 0.000 0.962 220 K HN 0.174 nan 8.250 nan 0.000 0.474 221 V N 4.884 124.829 119.914 0.051 0.000 2.525 221 V HA 0.210 4.333 4.120 0.005 0.000 0.299 221 V C -0.756 175.374 176.094 0.060 0.000 1.034 221 V CA -1.014 61.327 62.300 0.068 0.000 0.863 221 V CB 1.797 33.681 31.823 0.101 0.000 0.999 221 V HN 0.846 nan 8.190 nan 0.000 0.423 222 D N 3.631 124.064 120.400 0.055 0.000 2.326 222 D HA 0.644 5.287 4.640 0.005 0.000 0.251 222 D C -0.499 175.856 176.300 0.092 0.000 1.023 222 D CA -0.239 53.796 54.000 0.057 0.000 0.966 222 D CB 2.718 43.536 40.800 0.031 0.000 1.156 222 D HN 0.327 nan 8.370 nan 0.000 0.494 223 I N 1.662 122.293 120.570 0.102 0.000 2.406 223 I HA 0.267 4.440 4.170 0.005 0.000 0.290 223 I C -0.483 175.729 176.117 0.158 0.000 0.999 223 I CA -0.759 60.619 61.300 0.130 0.000 1.124 223 I CB 1.701 39.779 38.000 0.129 0.000 1.289 223 I HN 0.021 nan 8.210 nan 0.000 0.441 224 I N 6.265 126.949 120.570 0.190 0.000 2.378 224 I HA 0.279 4.452 4.170 0.005 0.000 0.291 224 I C -0.447 175.796 176.117 0.209 0.000 0.992 224 I CA -0.693 60.751 61.300 0.239 0.000 1.154 224 I CB 1.222 39.435 38.000 0.355 0.000 1.315 224 I HN 0.452 nan 8.210 nan 0.000 0.448 225 Y N 5.268 125.622 120.300 0.089 0.000 2.335 225 Y HA 0.466 5.017 4.550 0.001 0.000 0.323 225 Y C 0.796 176.696 175.900 -0.000 0.000 1.224 225 Y CA -0.026 58.104 58.100 0.049 0.000 1.241 225 Y CB 1.378 39.888 38.460 0.084 0.000 1.235 225 Y HN 0.709 nan 8.280 nan 0.000 0.492 226 T N 1.326 115.650 114.554 -0.384 0.000 2.916 226 T HA 0.810 5.162 4.350 0.005 0.000 0.292 226 T C -1.403 173.136 174.700 -0.270 0.000 1.064 226 T CA -0.613 61.224 62.100 -0.438 0.000 1.011 226 T CB 2.279 70.773 68.868 -0.623 0.000 1.152 226 T HN 0.884 nan 8.240 nan 0.000 0.510 227 H N -1.119 117.854 119.070 -0.161 0.000 2.904 227 H HA 0.680 5.238 4.556 0.003 0.000 0.290 227 H C -0.645 174.646 175.328 -0.061 0.000 1.437 227 H CA -1.006 55.001 56.048 -0.069 0.000 1.147 227 H CB 0.430 30.217 29.762 0.042 0.000 1.824 227 H HN 0.955 nan 8.280 nan 0.000 0.505 228 A N 0.246 123.143 122.820 0.129 0.000 2.531 228 A HA 0.444 4.767 4.320 0.005 0.000 0.236 228 A C 1.663 179.343 177.584 0.161 0.000 1.062 228 A CA 0.830 52.914 52.037 0.079 0.000 0.760 228 A CB -1.332 17.707 19.000 0.066 0.000 0.995 228 A HN 2.116 nan 8.150 nan 0.000 0.501 229 G N 1.213 110.051 108.800 0.063 0.000 2.153 229 G HA2 -0.238 3.725 3.960 0.005 0.000 0.252 229 G HA3 -0.238 3.725 3.960 0.005 0.000 0.252 229 G C 0.316 175.252 174.900 0.060 0.000 0.994 229 G CA 0.551 45.700 45.100 0.081 0.000 0.698 229 G HN 1.803 nan 8.290 nan 0.000 0.521 230 M N 0.359 119.889 119.600 -0.117 0.000 2.252 230 M HA 0.566 5.049 4.480 0.005 0.000 0.333 230 M C 0.436 176.762 176.300 0.044 0.000 1.111 230 M CA 0.811 55.973 55.300 -0.231 0.000 1.140 230 M CB 0.522 32.857 32.600 -0.441 0.000 1.538 230 M HN 0.663 nan 8.290 nan 0.000 0.448 231 T N -0.798 113.839 114.554 0.139 0.000 2.909 231 T HA 0.587 4.939 4.350 0.005 0.000 0.299 231 T C -2.504 172.254 174.700 0.097 0.000 1.073 231 T CA -1.417 60.759 62.100 0.127 0.000 0.999 231 T CB 1.731 70.642 68.868 0.073 0.000 1.098 231 T HN 0.630 nan 8.240 nan 0.000 0.477 232 P HA 0.140 nan 4.420 nan 0.000 0.259 232 P C 0.410 177.631 177.300 -0.131 0.000 1.480 232 P CA 0.038 62.846 63.100 -0.485 0.000 0.842 232 P CB -0.159 31.165 31.700 -0.627 0.000 1.513 233 D N 0.133 120.522 120.400 -0.018 0.000 2.117 233 D HA -0.158 4.485 4.640 0.005 0.000 0.198 233 D C 1.823 178.136 176.300 0.021 0.000 0.982 233 D CA 0.929 54.933 54.000 0.006 0.000 0.828 233 D CB -1.043 39.770 40.800 0.021 0.000 0.967 233 D HN 0.215 nan 8.370 nan 0.000 0.464 234 L N -0.961 120.303 121.223 0.068 0.000 2.109 234 L HA -0.015 4.328 4.340 0.005 0.000 0.207 234 L C 2.489 179.400 176.870 0.067 0.000 1.086 234 L CA 0.645 55.531 54.840 0.076 0.000 0.760 234 L CB -0.477 41.660 42.059 0.129 0.000 0.910 234 L HN -0.071 nan 8.230 nan 0.000 0.437 235 F N 0.971 120.873 119.950 -0.079 0.000 2.095 235 F HA -0.271 4.259 4.527 0.004 0.000 0.298 235 F C 2.725 178.449 175.800 -0.127 0.000 1.104 235 F CA 1.631 59.552 58.000 -0.131 0.000 1.232 235 F CB -0.155 38.622 39.000 -0.372 0.000 0.987 235 F HN 0.052 nan 8.300 nan 0.000 0.475 236 Q N 0.416 120.144 119.800 -0.118 0.000 2.119 236 Q HA -0.125 4.218 4.340 0.005 0.000 0.201 236 Q C 2.537 178.422 176.000 -0.192 0.000 0.972 236 Q CA 1.408 57.103 55.803 -0.180 0.000 0.847 236 Q CB -1.006 27.691 28.738 -0.069 0.000 0.903 236 Q HN 0.556 nan 8.270 nan 0.000 0.433 237 A N 0.535 123.277 122.820 -0.130 0.000 1.933 237 A HA -0.189 4.133 4.320 0.005 0.000 0.218 237 A C 2.375 179.866 177.584 -0.155 0.000 1.175 237 A CA 1.924 53.892 52.037 -0.116 0.000 0.628 237 A CB -0.663 18.299 19.000 -0.063 0.000 0.814 237 A HN 0.362 nan 8.150 nan 0.000 0.444 238 S N -0.363 115.227 115.700 -0.183 0.000 2.356 238 S HA -0.121 4.352 4.470 0.005 0.000 0.223 238 S C 1.953 176.405 174.600 -0.247 0.000 1.032 238 S CA 1.500 59.583 58.200 -0.194 0.000 1.005 238 S CB -0.525 62.556 63.200 -0.198 0.000 0.867 238 S HN 0.502 nan 8.310 nan 0.000 0.449 239 L N 1.435 122.449 121.223 -0.348 0.000 2.017 239 L HA -0.118 4.225 4.340 0.005 0.000 0.208 239 L C 2.322 179.038 176.870 -0.257 0.000 1.073 239 L CA 1.331 55.991 54.840 -0.299 0.000 0.745 239 L CB -0.882 40.972 42.059 -0.342 0.000 0.894 239 L HN 0.295 nan 8.230 nan 0.000 0.432 240 N N -0.320 118.224 118.700 -0.261 0.000 2.364 240 N HA -0.121 4.621 4.740 0.005 0.000 0.183 240 N C 1.622 176.838 175.510 -0.491 0.000 1.022 240 N CA 1.025 53.891 53.050 -0.306 0.000 0.883 240 N CB -0.168 38.199 38.487 -0.201 0.000 0.965 240 N HN 0.164 nan 8.380 nan 0.000 0.438 241 S N 0.069 115.550 115.700 -0.365 0.000 2.634 241 S HA 0.048 4.521 4.470 0.005 0.000 0.221 241 S C -0.446 174.020 174.600 -0.223 0.000 0.952 241 S CA -0.320 57.702 58.200 -0.297 0.000 0.930 241 S CB -0.234 62.882 63.200 -0.140 0.000 0.780 241 S HN 0.338 nan 8.310 nan 0.000 0.498 242 H N -0.563 118.474 119.070 -0.055 0.000 2.839 242 H HA -0.161 4.398 4.556 0.005 0.000 0.298 242 H C 0.471 175.776 175.328 -0.038 0.000 1.224 242 H CA 0.565 56.587 56.048 -0.043 0.000 1.144 242 H CB -2.267 27.477 29.762 -0.029 0.000 1.372 242 H HN 0.527 nan 8.280 nan 0.000 0.408 243 A N 1.073 123.892 122.820 -0.001 0.000 2.511 243 A HA 0.172 4.495 4.320 0.005 0.000 0.242 243 A C 1.447 179.043 177.584 0.020 0.000 1.069 243 A CA 0.111 52.146 52.037 -0.003 0.000 0.763 243 A CB 0.604 19.573 19.000 -0.052 0.000 1.001 243 A HN 0.231 nan 8.150 nan 0.000 0.498 244 K N 1.545 121.970 120.400 0.042 0.000 2.323 244 K HA 0.140 4.462 4.320 0.005 0.000 0.197 244 K C 0.882 177.521 176.600 0.067 0.000 1.043 244 K CA 1.153 57.473 56.287 0.055 0.000 0.997 244 K CB 0.199 32.737 32.500 0.062 0.000 0.807 244 K HN 0.823 nan 8.250 nan 0.000 0.497 245 G N -0.062 108.778 108.800 0.067 0.000 2.690 245 G HA2 0.530 4.493 3.960 0.005 0.000 0.293 245 G HA3 0.530 4.493 3.960 0.005 0.000 0.293 245 G C -1.543 173.404 174.900 0.078 0.000 1.399 245 G CA -0.443 44.710 45.100 0.088 0.000 0.890 245 G HN -0.142 nan 8.290 nan 0.000 0.485 246 V N 0.457 120.432 119.914 0.102 0.000 2.686 246 V HA 0.510 4.633 4.120 0.005 0.000 0.306 246 V C -0.373 175.799 176.094 0.130 0.000 1.065 246 V CA -0.765 61.609 62.300 0.123 0.000 0.894 246 V CB 1.772 33.696 31.823 0.169 0.000 1.004 246 V HN 0.634 nan 8.190 nan 0.000 0.424 247 V N 5.588 125.576 119.914 0.123 0.000 2.394 247 V HA 0.465 4.587 4.120 0.005 0.000 0.282 247 V C -0.168 175.979 176.094 0.089 0.000 1.031 247 V CA -0.496 61.860 62.300 0.094 0.000 0.881 247 V CB 1.600 33.490 31.823 0.113 0.000 0.982 247 V HN 0.581 nan 8.190 nan 0.000 0.451 248 I N 4.141 124.726 120.570 0.026 0.000 2.315 248 I HA 0.409 4.581 4.170 0.005 0.000 0.291 248 I C 0.746 176.818 176.117 -0.075 0.000 1.006 248 I CA -0.404 60.884 61.300 -0.020 0.000 1.265 248 I CB 1.339 39.273 38.000 -0.110 0.000 1.387 248 I HN 0.687 nan 8.210 nan 0.000 0.475 249 A N 6.359 129.129 122.820 -0.084 0.000 2.922 249 A HA 0.575 4.898 4.320 0.005 0.000 0.298 249 A C 0.858 178.254 177.584 -0.313 0.000 1.588 249 A CA -0.314 51.632 52.037 -0.153 0.000 1.288 249 A CB -0.752 18.192 19.000 -0.093 0.000 1.130 249 A HN 0.853 nan 8.150 nan 0.000 0.557 250 G N 0.440 109.084 108.800 -0.260 0.000 2.599 250 G HA2 0.472 4.435 3.960 0.005 0.000 0.264 250 G HA3 0.472 4.435 3.960 0.005 0.000 0.264 250 G C 0.312 175.045 174.900 -0.280 0.000 1.200 250 G CA 0.129 45.046 45.100 -0.305 0.000 0.896 250 G HN 1.417 nan 8.290 nan 0.000 0.536 251 V N -0.000 119.753 119.914 -0.267 0.000 2.649 251 V HA 0.695 4.817 4.120 0.005 0.000 0.292 251 V C 1.347 177.359 176.094 -0.136 0.000 1.055 251 V CA 0.332 62.513 62.300 -0.200 0.000 1.023 251 V CB 0.196 31.909 31.823 -0.183 0.000 0.992 251 V HN 2.195 nan 8.190 nan 0.000 0.480 252 G N 3.981 112.720 108.800 -0.101 0.000 2.660 252 G HA2 -0.422 3.541 3.960 0.005 0.000 0.321 252 G HA3 -0.422 3.541 3.960 0.005 0.000 0.321 252 G C 0.524 175.385 174.900 -0.066 0.000 1.246 252 G CA 0.891 45.950 45.100 -0.069 0.000 1.000 252 G HN 1.496 nan 8.290 nan 0.000 0.550 253 N N 2.816 121.484 118.700 -0.053 0.000 3.254 253 N HA 0.434 5.176 4.740 0.005 0.000 0.308 253 N C 1.313 176.791 175.510 -0.054 0.000 1.281 253 N CA 1.500 54.525 53.050 -0.041 0.000 1.212 253 N CB -0.941 37.532 38.487 -0.023 0.000 1.478 253 N HN 1.975 nan 8.380 nan 0.000 0.548 254 G N 0.854 109.605 108.800 -0.081 0.000 2.198 254 G HA2 -0.301 3.662 3.960 0.005 0.000 0.260 254 G HA3 -0.301 3.662 3.960 0.005 0.000 0.260 254 G C -0.104 174.717 174.900 -0.132 0.000 1.025 254 G CA -0.139 44.898 45.100 -0.106 0.000 0.769 254 G HN 0.534 nan 8.290 nan 0.000 0.507 255 N N -0.529 118.088 118.700 -0.138 0.000 2.493 255 N HA 0.656 5.399 4.740 0.005 0.000 0.275 255 N C 0.437 175.809 175.510 -0.230 0.000 1.186 255 N CA 0.530 53.493 53.050 -0.144 0.000 0.978 255 N CB 2.109 40.533 38.487 -0.105 0.000 1.184 255 N HN 0.903 nan 8.380 nan 0.000 0.487 256 V N -2.474 117.307 119.914 -0.223 0.000 3.159 256 V HA 0.625 4.748 4.120 0.005 0.000 0.308 256 V C 0.304 176.288 176.094 -0.184 0.000 1.190 256 V CA -1.161 60.945 62.300 -0.323 0.000 1.037 256 V CB 1.196 32.782 31.823 -0.395 0.000 1.060 256 V HN 0.731 nan 8.190 nan 0.000 0.437 257 S N 1.562 117.162 115.700 -0.167 0.000 2.589 257 S HA 0.535 5.007 4.470 0.005 0.000 0.265 257 S C 1.504 176.099 174.600 -0.009 0.000 1.342 257 S CA 0.200 58.364 58.200 -0.060 0.000 1.005 257 S CB 1.081 64.265 63.200 -0.026 0.000 0.909 257 S HN 2.145 nan 8.310 nan 0.000 0.555 258 A N 2.470 125.285 122.820 -0.009 0.000 1.892 258 A HA 0.020 4.343 4.320 0.005 0.000 0.218 258 A C 2.257 179.838 177.584 -0.004 0.000 1.188 258 A CA 2.059 54.092 52.037 -0.007 0.000 0.631 258 A CB -1.925 17.073 19.000 -0.004 0.000 0.822 258 A HN 1.220 nan 8.150 nan 0.000 0.447 259 G N -1.959 106.847 108.800 0.009 0.000 2.418 259 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 259 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 259 G C 1.457 176.336 174.900 -0.036 0.000 1.158 259 G CA 1.015 46.111 45.100 -0.008 0.000 0.771 259 G HN 0.434 nan 8.290 nan 0.000 0.545 260 F N 0.186 120.039 119.950 -0.162 0.000 2.134 260 F HA -0.003 4.528 4.527 0.007 0.000 0.299 260 F C 2.433 178.045 175.800 -0.314 0.000 1.097 260 F CA 1.058 58.901 58.000 -0.263 0.000 1.264 260 F CB -0.086 38.746 39.000 -0.280 0.000 1.001 260 F HN 0.129 nan 8.300 nan 0.000 0.479 261 L N 0.536 121.753 121.223 -0.011 0.000 2.042 261 L HA -0.220 4.122 4.340 0.005 0.000 0.210 261 L C 2.227 179.024 176.870 -0.122 0.000 1.076 261 L CA 1.823 56.609 54.840 -0.089 0.000 0.749 261 L CB -0.756 41.259 42.059 -0.073 0.000 0.893 261 L HN -0.103 nan 8.230 nan 0.000 0.432 262 K N -0.263 120.077 120.400 -0.101 0.000 2.097 262 K HA -0.023 4.300 4.320 0.005 0.000 0.206 262 K C 2.097 178.657 176.600 -0.067 0.000 1.049 262 K CA 1.334 57.572 56.287 -0.081 0.000 0.933 262 K CB -0.696 31.774 32.500 -0.050 0.000 0.717 262 K HN 0.469 nan 8.250 nan 0.000 0.442 263 A N 1.087 123.833 122.820 -0.124 0.000 1.898 263 A HA -0.124 4.198 4.320 0.005 0.000 0.216 263 A C 2.279 179.858 177.584 -0.009 0.000 1.181 263 A CA 1.502 53.491 52.037 -0.080 0.000 0.620 263 A CB -0.392 18.490 19.000 -0.197 0.000 0.819 263 A HN 0.200 nan 8.150 nan 0.000 0.442 264 M N -1.076 118.382 119.600 -0.236 0.000 2.117 264 M HA -0.210 4.273 4.480 0.005 0.000 0.262 264 M C 2.477 178.929 176.300 0.254 0.000 1.065 264 M CA 1.978 57.199 55.300 -0.131 0.000 1.114 264 M CB -0.316 32.009 32.600 -0.458 0.000 1.361 264 M HN 0.652 nan 8.290 nan 0.000 0.408 265 Q N 0.645 120.570 119.800 0.209 0.000 2.061 265 Q HA -0.268 4.075 4.340 0.005 0.000 0.204 265 Q C 1.908 178.004 176.000 0.160 0.000 0.984 265 Q CA 1.987 57.891 55.803 0.167 0.000 0.846 265 Q CB -0.101 28.593 28.738 -0.073 0.000 0.902 265 Q HN 0.565 nan 8.270 nan 0.000 0.421 266 E N -0.515 119.756 120.200 0.118 0.000 2.077 266 E HA -0.207 4.145 4.350 0.005 0.000 0.193 266 E C 1.853 178.535 176.600 0.136 0.000 0.989 266 E CA 0.974 57.439 56.400 0.108 0.000 0.800 266 E CB -0.182 29.565 29.700 0.077 0.000 0.746 266 E HN 0.477 nan 8.360 nan 0.000 0.452 267 A N 0.566 123.503 122.820 0.195 0.000 1.883 267 A HA -0.224 4.098 4.320 0.005 0.000 0.217 267 A C 2.353 180.050 177.584 0.188 0.000 1.186 267 A CA 2.054 54.206 52.037 0.193 0.000 0.624 267 A CB -0.975 18.210 19.000 0.308 0.000 0.822 267 A HN 0.355 nan 8.150 nan 0.000 0.444 268 S N -1.098 114.756 115.700 0.256 0.000 2.368 268 S HA -0.247 4.226 4.470 0.005 0.000 0.225 268 S C 2.210 176.906 174.600 0.160 0.000 1.030 268 S CA 1.701 60.050 58.200 0.249 0.000 0.999 268 S CB -0.380 63.045 63.200 0.375 0.000 0.844 268 S HN 0.665 nan 8.310 nan 0.000 0.459 269 Q N -0.263 119.621 119.800 0.138 0.000 2.181 269 Q HA -0.044 4.299 4.340 0.005 0.000 0.205 269 Q C 1.897 177.945 176.000 0.080 0.000 0.980 269 Q CA 1.482 57.342 55.803 0.095 0.000 0.862 269 Q CB -0.120 28.669 28.738 0.085 0.000 0.905 269 Q HN 0.604 nan 8.270 nan 0.000 0.429 270 M N -1.735 117.916 119.600 0.085 0.000 2.618 270 M HA 0.091 4.573 4.480 0.005 0.000 0.240 270 M C 0.952 177.292 176.300 0.067 0.000 1.123 270 M CA 0.894 56.234 55.300 0.067 0.000 1.060 270 M CB 0.738 33.374 32.600 0.059 0.000 1.535 270 M HN 0.473 nan 8.290 nan 0.000 0.507 271 G N 0.399 109.249 108.800 0.083 0.000 2.179 271 G HA2 -0.180 3.783 3.960 0.005 0.000 0.220 271 G HA3 -0.180 3.783 3.960 0.005 0.000 0.220 271 G C 0.016 174.970 174.900 0.089 0.000 0.990 271 G CA -0.384 44.764 45.100 0.081 0.000 0.646 271 G HN 0.275 nan 8.290 nan 0.000 0.517 272 V N 1.451 121.422 119.914 0.095 0.000 2.555 272 V HA 0.438 4.561 4.120 0.005 0.000 0.286 272 V C 1.075 177.249 176.094 0.134 0.000 1.044 272 V CA -0.480 61.876 62.300 0.094 0.000 1.026 272 V CB 1.704 33.565 31.823 0.063 0.000 0.981 272 V HN 0.253 nan 8.190 nan 0.000 0.480 273 V N 6.408 126.398 119.914 0.128 0.000 2.432 273 V HA 0.313 4.436 4.120 0.005 0.000 0.271 273 V C 0.107 176.290 176.094 0.149 0.000 1.046 273 V CA -0.285 62.105 62.300 0.150 0.000 0.945 273 V CB 1.010 32.920 31.823 0.144 0.000 0.992 273 V HN 0.537 nan 8.190 nan 0.000 0.471 274 I N 6.001 126.673 120.570 0.170 0.000 2.362 274 I HA 0.422 4.594 4.170 0.005 0.000 0.289 274 I C -0.129 176.008 176.117 0.033 0.000 0.994 274 I CA -0.511 60.849 61.300 0.099 0.000 1.158 274 I CB 1.650 39.662 38.000 0.020 0.000 1.315 274 I HN 0.240 nan 8.210 nan 0.000 0.451 275 V N 7.348 127.252 119.914 -0.016 0.000 2.384 275 V HA 0.407 4.530 4.120 0.005 0.000 0.287 275 V C 0.432 176.457 176.094 -0.115 0.000 1.020 275 V CA -0.872 61.372 62.300 -0.093 0.000 0.850 275 V CB 1.724 33.479 31.823 -0.113 0.000 0.987 275 V HN 0.590 nan 8.190 nan 0.000 0.436 276 R N 2.979 123.396 120.500 -0.137 0.000 2.220 276 R HA 0.473 4.815 4.340 0.005 0.000 0.340 276 R C 0.165 176.404 176.300 -0.102 0.000 1.076 276 R CA 0.020 56.042 56.100 -0.131 0.000 0.920 276 R CB 1.197 31.431 30.300 -0.111 0.000 1.062 276 R HN 0.707 nan 8.270 nan 0.000 0.469 277 S N 1.194 116.846 115.700 -0.080 0.000 2.721 277 S HA 0.540 5.013 4.470 0.005 0.000 0.296 277 S C -0.572 173.987 174.600 -0.069 0.000 1.093 277 S CA -0.529 57.644 58.200 -0.045 0.000 0.959 277 S CB 1.632 64.834 63.200 0.003 0.000 1.301 277 S HN 0.458 nan 8.310 nan 0.000 0.550 278 S N -0.893 114.776 115.700 -0.053 0.000 2.540 278 S HA 0.397 4.870 4.470 0.005 0.000 0.275 278 S C 0.396 174.952 174.600 -0.075 0.000 1.123 278 S CA -0.736 57.415 58.200 -0.082 0.000 0.907 278 S CB 1.204 64.370 63.200 -0.057 0.000 1.081 278 S HN 0.748 nan 8.310 nan 0.000 0.476 279 R N 2.344 122.758 120.500 -0.143 0.000 2.307 279 R HA 0.059 4.401 4.340 0.005 0.000 0.199 279 R C 1.497 177.787 176.300 -0.017 0.000 1.000 279 R CA 1.411 57.446 56.100 -0.109 0.000 1.023 279 R CB -0.888 29.182 30.300 -0.384 0.000 0.908 279 R HN 0.482 nan 8.270 nan 0.000 0.473 280 V N -2.268 117.626 119.914 -0.033 0.000 2.548 280 V HA 0.247 4.370 4.120 0.005 0.000 0.249 280 V C 1.572 177.673 176.094 0.011 0.000 1.055 280 V CA 1.410 63.704 62.300 -0.009 0.000 1.065 280 V CB -0.286 31.524 31.823 -0.020 0.000 0.681 280 V HN 0.511 nan 8.190 nan 0.000 0.462 281 G N 0.325 109.133 108.800 0.013 0.000 2.278 281 G HA2 -0.126 3.836 3.960 0.005 0.000 0.210 281 G HA3 -0.126 3.836 3.960 0.005 0.000 0.210 281 G C 0.334 175.242 174.900 0.013 0.000 1.000 281 G CA 0.621 45.732 45.100 0.018 0.000 0.635 281 G HN 1.734 nan 8.290 nan 0.000 0.495 282 S N -0.970 114.736 115.700 0.010 0.000 2.596 282 S HA 0.932 5.404 4.470 0.005 0.000 0.270 282 S C 0.157 174.763 174.600 0.010 0.000 1.155 282 S CA 0.547 58.754 58.200 0.012 0.000 0.827 282 S CB 1.956 65.163 63.200 0.013 0.000 1.130 282 S HN 2.486 nan 8.310 nan 0.000 0.467 283 G N -0.473 108.335 108.800 0.015 0.000 2.663 283 G HA2 0.424 4.387 3.960 0.005 0.000 0.686 283 G HA3 0.424 4.387 3.960 0.005 0.000 0.686 283 G C 0.050 174.961 174.900 0.019 0.000 1.246 283 G CA -0.371 44.738 45.100 0.015 0.000 0.795 283 G HN 1.699 nan 8.290 nan 0.000 0.627 284 G N -1.175 107.639 108.800 0.023 0.000 2.420 284 G HA2 0.670 4.633 3.960 0.005 0.000 0.284 284 G HA3 0.670 4.633 3.960 0.005 0.000 0.284 284 G C 0.092 175.002 174.900 0.018 0.000 1.177 284 G CA 0.030 45.148 45.100 0.029 0.000 0.841 284 G HN 1.403 nan 8.290 nan 0.000 0.527 285 V N 1.676 121.600 119.914 0.017 0.000 2.432 285 V HA 0.502 4.624 4.120 0.005 0.000 0.275 285 V C 0.835 176.936 176.094 0.012 0.000 1.043 285 V CA -0.274 62.028 62.300 0.003 0.000 0.925 285 V CB 0.885 32.700 31.823 -0.014 0.000 0.985 285 V HN 1.047 nan 8.190 nan 0.000 0.466 286 T N 1.529 116.090 114.554 0.012 0.000 2.942 286 T HA 0.590 4.943 4.350 0.005 0.000 0.289 286 T C 0.015 174.730 174.700 0.025 0.000 1.044 286 T CA -0.696 61.416 62.100 0.020 0.000 1.023 286 T CB 1.696 70.575 68.868 0.018 0.000 1.123 286 T HN 0.467 nan 8.240 nan 0.000 0.512 287 S N -0.036 115.683 115.700 0.032 0.000 2.603 287 S HA 0.715 5.188 4.470 0.005 0.000 0.268 287 S C 1.093 175.711 174.600 0.030 0.000 1.317 287 S CA 0.162 58.386 58.200 0.041 0.000 1.012 287 S CB 0.774 63.997 63.200 0.039 0.000 0.926 287 S HN 1.365 nan 8.310 nan 0.000 0.539 288 G N 0.752 109.572 108.800 0.033 0.000 2.123 288 G HA2 -0.041 3.922 3.960 0.005 0.000 0.100 288 G HA3 -0.041 3.922 3.960 0.005 0.000 0.100 288 G C 0.321 175.239 174.900 0.029 0.000 1.023 288 G CA -0.363 44.752 45.100 0.024 0.000 1.101 288 G HN 0.552 nan 8.290 nan 0.000 0.331 289 E N 0.143 120.360 120.200 0.028 0.000 2.268 289 E HA 0.142 4.494 4.350 0.005 0.000 0.195 289 E C 0.292 176.929 176.600 0.061 0.000 0.995 289 E CA 0.627 57.046 56.400 0.032 0.000 0.836 289 E CB 0.218 29.926 29.700 0.014 0.000 0.763 289 E HN 0.366 nan 8.360 nan 0.000 0.491 290 I N 1.280 121.901 120.570 0.084 0.000 2.406 290 I HA 0.092 4.265 4.170 0.005 0.000 0.290 290 I C -0.480 175.726 176.117 0.148 0.000 0.999 290 I CA -0.786 60.608 61.300 0.157 0.000 1.124 290 I CB 1.708 39.825 38.000 0.196 0.000 1.289 290 I HN -0.214 nan 8.210 nan 0.000 0.441 291 D N 6.068 126.556 120.400 0.146 0.000 2.470 291 D HA 0.042 4.685 4.640 0.005 0.000 0.226 291 D C 0.866 177.163 176.300 -0.005 0.000 1.196 291 D CA 0.077 54.091 54.000 0.022 0.000 0.979 291 D CB 0.468 41.218 40.800 -0.083 0.000 1.059 291 D HN 0.393 nan 8.370 nan 0.000 0.515 292 D N 2.417 122.856 120.400 0.064 0.000 2.149 292 D HA -0.168 4.475 4.640 0.005 0.000 0.198 292 D C 1.514 177.760 176.300 -0.090 0.000 0.990 292 D CA 0.834 54.876 54.000 0.070 0.000 0.839 292 D CB 0.464 41.348 40.800 0.141 0.000 0.948 292 D HN 0.399 nan 8.370 nan 0.000 0.460 293 K N 0.958 121.299 120.400 -0.098 0.000 2.211 293 K HA -0.008 4.315 4.320 0.005 0.000 0.203 293 K C 2.058 178.520 176.600 -0.230 0.000 1.050 293 K CA 0.533 56.747 56.287 -0.122 0.000 0.945 293 K CB -0.321 32.129 32.500 -0.083 0.000 0.732 293 K HN 0.064 nan 8.250 nan 0.000 0.451 294 A N 0.299 122.888 122.820 -0.385 0.000 1.969 294 A HA -0.133 4.190 4.320 0.005 0.000 0.218 294 A C 1.340 178.500 177.584 -0.707 0.000 1.169 294 A CA 1.202 52.875 52.037 -0.607 0.000 0.635 294 A CB -0.391 18.079 19.000 -0.884 0.000 0.810 294 A HN 0.292 nan 8.150 nan 0.000 0.445 295 Y N -1.800 118.252 120.300 -0.413 0.000 2.444 295 Y HA 0.407 4.960 4.550 0.004 0.000 0.249 295 Y C 1.699 177.271 175.900 -0.546 0.000 1.134 295 Y CA -0.289 57.435 58.100 -0.627 0.000 1.261 295 Y CB 0.032 37.709 38.460 -1.306 0.000 1.143 295 Y HN 0.401 nan 8.280 nan 0.000 0.523 296 G N 0.122 108.770 108.800 -0.254 0.000 2.137 296 G HA2 -0.272 3.691 3.960 0.005 0.000 0.237 296 G HA3 -0.272 3.691 3.960 0.005 0.000 0.237 296 G C -0.260 174.707 174.900 0.112 0.000 1.002 296 G CA -0.338 44.730 45.100 -0.052 0.000 0.702 296 G HN 0.081 nan 8.290 nan 0.000 0.515 297 F N 0.095 120.107 119.950 0.104 0.000 2.380 297 F HA 0.678 5.208 4.527 0.005 0.000 0.325 297 F C 0.946 176.760 175.800 0.023 0.000 1.136 297 F CA -1.968 56.073 58.000 0.068 0.000 1.171 297 F CB 0.492 39.534 39.000 0.070 0.000 1.230 297 F HN -0.095 nan 8.300 nan 0.000 0.554 298 I N 0.939 121.620 120.570 0.185 0.000 2.493 298 I HA 0.265 4.438 4.170 0.005 0.000 0.298 298 I C 0.116 176.178 176.117 -0.092 0.000 0.998 298 I CA -0.687 60.615 61.300 0.005 0.000 1.137 298 I CB 1.454 39.390 38.000 -0.106 0.000 1.310 298 I HN 0.577 nan 8.210 nan 0.000 0.445 299 T N 0.536 115.021 114.554 -0.115 0.000 2.875 299 T HA 0.289 4.642 4.350 0.005 0.000 0.284 299 T C 0.697 175.230 174.700 -0.277 0.000 0.995 299 T CA -0.678 61.343 62.100 -0.131 0.000 1.060 299 T CB 1.235 70.086 68.868 -0.027 0.000 0.967 299 T HN 0.621 nan 8.240 nan 0.000 0.476 300 S N 1.602 117.165 115.700 -0.228 0.000 2.763 300 S HA 0.120 4.593 4.470 0.005 0.000 0.237 300 S C 0.601 175.297 174.600 0.161 0.000 0.966 300 S CA -0.206 57.882 58.200 -0.187 0.000 1.017 300 S CB -1.112 62.062 63.200 -0.045 0.000 0.780 300 S HN 0.974 nan 8.310 nan 0.000 0.476 301 D N 2.838 123.317 120.400 0.132 0.000 3.321 301 D HA -0.278 4.365 4.640 0.005 0.000 0.178 301 D C 0.102 176.467 176.300 0.108 0.000 1.208 301 D CA 2.018 56.112 54.000 0.156 0.000 1.074 301 D CB -1.127 39.820 40.800 0.245 0.000 0.560 301 D HN 0.670 nan 8.370 nan 0.000 0.618 302 N N 0.861 119.621 118.700 0.101 0.000 2.276 302 N HA 0.158 4.901 4.740 0.005 0.000 0.212 302 N C 0.197 175.740 175.510 0.055 0.000 1.127 302 N CA -0.024 53.064 53.050 0.063 0.000 0.834 302 N CB -0.421 38.093 38.487 0.045 0.000 1.014 302 N HN 0.320 nan 8.380 nan 0.000 0.491 303 L N 1.435 122.714 121.223 0.093 0.000 2.380 303 L HA 0.142 4.485 4.340 0.005 0.000 0.273 303 L C 0.611 177.524 176.870 0.071 0.000 1.138 303 L CA -0.762 54.118 54.840 0.066 0.000 0.832 303 L CB 0.269 42.417 42.059 0.149 0.000 1.124 303 L HN 0.254 nan 8.230 nan 0.000 0.454 304 N N 3.898 122.623 118.700 0.042 0.000 2.317 304 N HA 0.152 4.895 4.740 0.005 0.000 0.245 304 N C -2.237 173.326 175.510 0.090 0.000 1.294 304 N CA -1.654 51.429 53.050 0.055 0.000 0.924 304 N CB -0.133 38.379 38.487 0.041 0.000 1.186 304 N HN 0.169 nan 8.380 nan 0.000 0.495 305 P HA -0.176 nan 4.420 nan 0.000 0.217 305 P C 1.352 178.738 177.300 0.142 0.000 1.150 305 P CA 1.704 64.871 63.100 0.113 0.000 0.832 305 P CB 0.027 31.792 31.700 0.109 0.000 0.787 306 Q N 0.400 120.281 119.800 0.136 0.000 2.119 306 Q HA -0.128 4.215 4.340 0.005 0.000 0.201 306 Q C 1.670 177.789 176.000 0.198 0.000 0.972 306 Q CA 1.542 57.441 55.803 0.159 0.000 0.847 306 Q CB -0.919 27.906 28.738 0.145 0.000 0.903 306 Q HN 0.280 nan 8.270 nan 0.000 0.433 307 K N 1.020 121.519 120.400 0.166 0.000 2.097 307 K HA 0.041 4.364 4.320 0.005 0.000 0.205 307 K C 2.306 179.079 176.600 0.287 0.000 1.050 307 K CA 1.048 57.451 56.287 0.193 0.000 0.938 307 K CB -0.189 32.283 32.500 -0.046 0.000 0.718 307 K HN 0.279 nan 8.250 nan 0.000 0.442 308 A N 1.965 124.949 122.820 0.274 0.000 1.940 308 A HA -0.214 4.109 4.320 0.005 0.000 0.219 308 A C 2.140 179.944 177.584 0.368 0.000 1.176 308 A CA 1.572 53.860 52.037 0.419 0.000 0.631 308 A CB -0.510 18.712 19.000 0.371 0.000 0.814 308 A HN 0.261 nan 8.150 nan 0.000 0.446 309 R N -0.300 120.361 120.500 0.269 0.000 2.081 309 R HA -0.106 4.236 4.340 0.005 0.000 0.235 309 R C 1.903 178.336 176.300 0.222 0.000 1.131 309 R CA 1.852 58.089 56.100 0.230 0.000 0.960 309 R CB -0.510 29.905 30.300 0.191 0.000 0.856 309 R HN 0.281 nan 8.270 nan 0.000 0.436 310 V N 1.491 121.555 119.914 0.249 0.000 2.255 310 V HA -0.273 3.849 4.120 0.005 0.000 0.247 310 V C 2.342 178.456 176.094 0.034 0.000 1.051 310 V CA 1.856 64.281 62.300 0.209 0.000 1.018 310 V CB -0.633 31.332 31.823 0.237 0.000 0.641 310 V HN 0.375 nan 8.190 nan 0.000 0.445 311 L N -0.474 120.756 121.223 0.012 0.000 2.046 311 L HA -0.122 4.220 4.340 0.005 0.000 0.208 311 L C 2.155 178.946 176.870 -0.131 0.000 1.077 311 L CA 1.834 56.540 54.840 -0.223 0.000 0.747 311 L CB -0.702 41.164 42.059 -0.322 0.000 0.896 311 L HN 0.303 nan 8.230 nan 0.000 0.432 312 L N -0.680 120.612 121.223 0.114 0.000 2.056 312 L HA -0.205 4.138 4.340 0.005 0.000 0.207 312 L C 2.490 179.426 176.870 0.111 0.000 1.078 312 L CA 1.692 56.656 54.840 0.208 0.000 0.749 312 L CB -0.693 41.549 42.059 0.306 0.000 0.901 312 L HN 0.411 nan 8.230 nan 0.000 0.433 313 Q N -0.757 119.099 119.800 0.093 0.000 2.096 313 Q HA -0.227 4.116 4.340 0.005 0.000 0.204 313 Q C 2.272 178.286 176.000 0.023 0.000 0.982 313 Q CA 2.070 57.925 55.803 0.086 0.000 0.850 313 Q CB -0.283 28.536 28.738 0.134 0.000 0.901 313 Q HN 0.541 nan 8.270 nan 0.000 0.422 314 L N -0.242 120.902 121.223 -0.132 0.000 2.072 314 L HA -0.131 4.212 4.340 0.005 0.000 0.205 314 L C 2.512 179.263 176.870 -0.200 0.000 1.079 314 L CA 0.770 55.391 54.840 -0.366 0.000 0.752 314 L CB -0.568 40.869 42.059 -1.036 0.000 0.906 314 L HN 0.188 nan 8.230 nan 0.000 0.436 315 A N 0.264 123.031 122.820 -0.088 0.000 1.908 315 A HA -0.187 4.136 4.320 0.005 0.000 0.218 315 A C 2.201 179.890 177.584 0.175 0.000 1.181 315 A CA 1.517 53.658 52.037 0.174 0.000 0.627 315 A CB -0.759 18.355 19.000 0.191 0.000 0.818 315 A HN 0.387 nan 8.150 nan 0.000 0.445 316 L N 0.195 121.494 121.223 0.127 0.000 2.362 316 L HA -0.107 4.236 4.340 0.005 0.000 0.219 316 L C 2.735 179.673 176.870 0.114 0.000 1.134 316 L CA 1.413 56.325 54.840 0.121 0.000 0.807 316 L CB -0.595 41.530 42.059 0.109 0.000 0.927 316 L HN 0.683 nan 8.230 nan 0.000 0.447 317 T N -4.161 110.466 114.554 0.122 0.000 3.035 317 T HA -0.067 4.285 4.350 0.005 0.000 0.268 317 T C 1.837 176.618 174.700 0.134 0.000 1.109 317 T CA 0.522 62.698 62.100 0.126 0.000 1.119 317 T CB 0.089 69.043 68.868 0.143 0.000 0.900 317 T HN 0.100 nan 8.240 nan 0.000 0.503 318 K N 0.353 120.850 120.400 0.161 0.000 2.262 318 K HA 0.296 4.618 4.320 0.005 0.000 0.200 318 K C 0.966 177.629 176.600 0.106 0.000 1.058 318 K CA 0.637 57.007 56.287 0.138 0.000 0.974 318 K CB 0.506 33.107 32.500 0.168 0.000 0.910 318 K HN 0.439 nan 8.250 nan 0.000 0.484 319 T N 0.629 115.253 114.554 0.117 0.000 2.830 319 T HA 0.226 4.579 4.350 0.005 0.000 0.322 319 T C -1.327 173.438 174.700 0.108 0.000 1.501 319 T CA -0.656 61.505 62.100 0.102 0.000 1.036 319 T CB 0.951 69.880 68.868 0.101 0.000 1.379 319 T HN 0.176 nan 8.240 nan 0.000 0.493 320 N N 0.913 119.670 118.700 0.094 0.000 2.197 320 N HA 0.173 4.916 4.740 0.005 0.000 0.228 320 N C -0.426 175.143 175.510 0.098 0.000 1.212 320 N CA -0.453 52.657 53.050 0.099 0.000 0.883 320 N CB 0.410 38.949 38.487 0.086 0.000 1.107 320 N HN 0.545 nan 8.380 nan 0.000 0.519 321 D N 1.282 121.738 120.400 0.094 0.000 2.358 321 D HA 0.079 4.722 4.640 0.005 0.000 0.258 321 D C 0.483 176.845 176.300 0.104 0.000 1.223 321 D CA 0.020 54.072 54.000 0.087 0.000 0.886 321 D CB 1.137 41.982 40.800 0.075 0.000 1.120 321 D HN -0.025 nan 8.370 nan 0.000 0.482 322 K N 2.780 123.240 120.400 0.099 0.000 2.097 322 K HA -0.116 4.206 4.320 0.005 0.000 0.206 322 K C 1.840 178.506 176.600 0.110 0.000 1.049 322 K CA 1.359 57.713 56.287 0.111 0.000 0.933 322 K CB -0.024 32.536 32.500 0.099 0.000 0.717 322 K HN 0.495 nan 8.250 nan 0.000 0.442 323 A N 1.245 124.118 122.820 0.088 0.000 1.898 323 A HA -0.168 4.155 4.320 0.005 0.000 0.216 323 A C 1.753 179.399 177.584 0.104 0.000 1.181 323 A CA 1.400 53.487 52.037 0.083 0.000 0.620 323 A CB -0.222 18.813 19.000 0.059 0.000 0.819 323 A HN 0.076 nan 8.150 nan 0.000 0.442 324 K N -0.201 120.263 120.400 0.106 0.000 2.097 324 K HA -0.017 4.306 4.320 0.005 0.000 0.205 324 K C 1.853 178.557 176.600 0.172 0.000 1.050 324 K CA 1.239 57.598 56.287 0.119 0.000 0.938 324 K CB -0.485 32.076 32.500 0.101 0.000 0.718 324 K HN 0.597 nan 8.250 nan 0.000 0.442 325 I N 1.099 121.788 120.570 0.199 0.000 2.252 325 I HA -0.279 3.893 4.170 0.005 0.000 0.245 325 I C 2.723 179.068 176.117 0.380 0.000 1.102 325 I CA 1.051 62.525 61.300 0.290 0.000 1.385 325 I CB -0.214 37.955 38.000 0.282 0.000 1.064 325 I HN 0.122 nan 8.210 nan 0.000 0.414 326 Q N 1.374 121.335 119.800 0.268 0.000 2.084 326 Q HA -0.278 4.065 4.340 0.005 0.000 0.202 326 Q C 2.000 178.161 176.000 0.268 0.000 0.978 326 Q CA 1.953 57.909 55.803 0.255 0.000 0.844 326 Q CB -0.240 28.586 28.738 0.146 0.000 0.898 326 Q HN 0.473 nan 8.270 nan 0.000 0.426 327 E N -0.722 119.598 120.200 0.200 0.000 2.118 327 E HA -0.240 4.113 4.350 0.005 0.000 0.195 327 E C 1.852 178.569 176.600 0.196 0.000 0.992 327 E CA 1.534 58.030 56.400 0.159 0.000 0.804 327 E CB -0.129 29.637 29.700 0.110 0.000 0.741 327 E HN 0.474 nan 8.360 nan 0.000 0.458 328 M N -0.519 119.244 119.600 0.272 0.000 2.117 328 M HA -0.136 4.347 4.480 0.005 0.000 0.262 328 M C 1.902 178.372 176.300 0.282 0.000 1.065 328 M CA 1.373 56.882 55.300 0.349 0.000 1.114 328 M CB -0.258 32.544 32.600 0.337 0.000 1.361 328 M HN 0.132 nan 8.290 nan 0.000 0.408 329 F N 0.607 120.703 119.950 0.243 0.000 2.333 329 F HA -0.174 4.355 4.527 0.002 0.000 0.300 329 F C 2.432 178.324 175.800 0.153 0.000 1.083 329 F CA 1.023 59.146 58.000 0.204 0.000 1.395 329 F CB -0.246 38.850 39.000 0.159 0.000 1.056 329 F HN 0.142 nan 8.300 nan 0.000 0.529 330 E N -0.171 120.183 120.200 0.256 0.000 2.371 330 E HA -0.076 4.277 4.350 0.005 0.000 0.194 330 E C 1.600 178.235 176.600 0.058 0.000 1.012 330 E CA 0.691 57.176 56.400 0.142 0.000 0.860 330 E CB -0.066 29.699 29.700 0.107 0.000 0.811 330 E HN 0.580 nan 8.360 nan 0.000 0.502 331 E N -0.983 119.224 120.200 0.010 0.000 2.372 331 E HA 0.079 4.431 4.350 0.005 0.000 0.201 331 E C -0.028 176.394 176.600 -0.297 0.000 0.938 331 E CA 0.048 56.329 56.400 -0.197 0.000 0.944 331 E CB 0.551 30.027 29.700 -0.374 0.000 0.937 331 E HN 0.077 nan 8.360 nan 0.000 0.495 332 Y N 0.000 120.335 120.300 0.059 0.000 2.660 332 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 332 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 332 Y CB 0.000 38.502 38.460 0.069 0.000 1.050 332 Y HN 0.000 nan 8.280 nan 0.000 0.758