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 3bjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 A N 1.159 123.969 122.820 -0.017 0.000 2.488 2 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 2 A C -0.919 176.640 177.584 -0.042 0.000 1.044 2 A CA -0.637 51.386 52.037 -0.023 0.000 0.693 2 A CB 1.157 20.146 19.000 -0.018 0.000 1.272 2 A HN 0.798 nan 8.150 nan 0.000 0.402 3 V N 4.148 124.027 119.914 -0.058 0.000 2.450 3 V HA 0.049 4.169 4.120 -0.000 0.000 0.281 3 V C 0.905 176.946 176.094 -0.088 0.000 1.019 3 V CA 0.241 62.477 62.300 -0.106 0.000 1.062 3 V CB 0.383 32.108 31.823 -0.163 0.000 0.979 3 V HN 0.917 nan 8.190 nan 0.000 0.477 4 K N 3.497 123.845 120.400 -0.087 0.000 2.262 4 K HA 0.387 4.707 4.320 -0.000 0.000 0.200 4 K C 0.537 177.094 176.600 -0.072 0.000 1.049 4 K CA 0.945 57.193 56.287 -0.065 0.000 0.979 4 K CB 0.385 32.854 32.500 -0.053 0.000 0.773 4 K HN 0.775 nan 8.250 nan 0.000 0.474 5 A N -0.108 122.648 122.820 -0.108 0.000 2.605 5 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 5 A C -1.728 175.750 177.584 -0.176 0.000 1.062 5 A CA -0.229 51.744 52.037 -0.105 0.000 0.682 5 A CB 1.492 20.448 19.000 -0.073 0.000 1.278 5 A HN 0.072 nan 8.150 nan 0.000 0.410 6 A N 1.196 123.930 122.820 -0.144 0.000 2.566 6 A HA 0.913 5.233 4.320 -0.000 0.000 0.297 6 A C -0.747 176.843 177.584 0.009 0.000 1.059 6 A CA -0.470 51.458 52.037 -0.182 0.000 0.691 6 A CB 1.293 20.006 19.000 -0.480 0.000 1.282 6 A HN 1.718 nan 8.150 nan 0.000 0.401 7 R N 0.433 120.995 120.500 0.104 0.000 2.629 7 R HA 0.794 5.134 4.340 -0.000 0.000 0.266 7 R C -1.366 175.086 176.300 0.253 0.000 1.051 7 R CA -0.882 55.303 56.100 0.141 0.000 0.895 7 R CB 1.301 31.613 30.300 0.020 0.000 1.246 7 R HN 1.463 nan 8.270 nan 0.000 0.459 8 Y N -1.073 119.230 120.300 0.005 0.000 2.624 8 Y HA 0.850 5.400 4.550 -0.000 0.000 0.334 8 Y C -0.642 175.213 175.900 -0.074 0.000 1.155 8 Y CA -0.272 57.823 58.100 -0.009 0.000 1.046 8 Y CB 1.535 40.003 38.460 0.014 0.000 1.316 8 Y HN 1.077 nan 8.280 nan 0.000 0.457 9 G N 1.916 110.483 108.800 -0.388 0.000 2.392 9 G HA2 0.406 4.365 3.960 -0.000 0.000 0.260 9 G HA3 0.406 4.365 3.960 -0.000 0.000 0.260 9 G C -2.184 172.600 174.900 -0.192 0.000 1.226 9 G CA -1.160 43.646 45.100 -0.490 0.000 0.913 9 G HN 0.601 nan 8.290 nan 0.000 0.483 10 K N 0.411 120.703 120.400 -0.181 0.000 2.292 10 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 10 K C -1.511 175.046 176.600 -0.073 0.000 0.940 10 K CA -0.630 55.600 56.287 -0.095 0.000 0.811 10 K CB 1.815 34.261 32.500 -0.090 0.000 1.120 10 K HN 0.509 nan 8.250 nan 0.000 0.428 11 D N 1.622 122.001 120.400 -0.036 0.000 2.350 11 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 11 D C -0.606 175.695 176.300 0.001 0.000 0.989 11 D CA 0.085 54.075 54.000 -0.017 0.000 0.921 11 D CB 0.807 41.602 40.800 -0.008 0.000 1.297 11 D HN 0.617 nan 8.370 nan 0.000 0.490 12 N N 0.729 119.438 118.700 0.015 0.000 2.754 12 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 12 N C -0.859 174.679 175.510 0.047 0.000 1.093 12 N CA 0.365 53.436 53.050 0.036 0.000 0.699 12 N CB -1.289 37.217 38.487 0.032 0.000 1.016 12 N HN 0.154 nan 8.380 nan 0.000 0.552 13 V N 1.666 121.602 119.914 0.037 0.000 2.356 13 V HA 0.112 4.232 4.120 -0.000 0.000 0.258 13 V C 1.205 177.364 176.094 0.108 0.000 1.065 13 V CA -0.201 62.126 62.300 0.045 0.000 0.935 13 V CB 0.398 32.195 31.823 -0.044 0.000 1.061 13 V HN 0.068 nan 8.190 nan 0.000 0.484 14 R N 3.635 124.228 120.500 0.155 0.000 2.389 14 R HA 0.573 4.913 4.340 -0.000 0.000 0.295 14 R C -0.928 175.529 176.300 0.263 0.000 1.075 14 R CA -0.319 55.896 56.100 0.190 0.000 1.005 14 R CB 1.152 31.542 30.300 0.150 0.000 0.987 14 R HN 0.487 nan 8.270 nan 0.000 0.452 15 V N 3.846 123.908 119.914 0.248 0.000 2.623 15 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 15 V C -1.266 174.974 176.094 0.244 0.000 1.054 15 V CA -1.013 61.444 62.300 0.262 0.000 0.882 15 V CB 1.530 33.476 31.823 0.205 0.000 1.002 15 V HN 0.665 nan 8.190 nan 0.000 0.424 16 Y N 4.180 124.530 120.300 0.084 0.000 2.409 16 Y HA 0.763 5.313 4.550 -0.000 0.000 0.339 16 Y C -0.367 175.551 175.900 0.030 0.000 1.033 16 Y CA -0.793 57.346 58.100 0.064 0.000 1.094 16 Y CB 1.715 40.196 38.460 0.035 0.000 1.210 16 Y HN 0.656 nan 8.280 nan 0.000 0.456 17 K N 5.586 125.757 120.400 -0.381 0.000 2.482 17 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 17 K C -2.309 173.987 176.600 -0.507 0.000 0.936 17 K CA -0.897 55.200 56.287 -0.316 0.000 0.791 17 K CB 2.141 34.558 32.500 -0.139 0.000 1.213 17 K HN 0.622 nan 8.250 nan 0.000 0.428 18 V N 4.316 124.036 119.914 -0.324 0.000 2.581 18 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 18 V C -1.096 175.018 176.094 0.034 0.000 1.041 18 V CA -0.433 61.762 62.300 -0.176 0.000 0.907 18 V CB 1.488 33.278 31.823 -0.055 0.000 0.994 18 V HN 0.894 nan 8.190 nan 0.000 0.442 19 H N 6.364 125.440 119.070 0.009 0.000 2.481 19 H HA 0.503 5.059 4.556 0.000 0.000 0.333 19 H C -1.018 174.337 175.328 0.045 0.000 1.066 19 H CA -0.721 55.357 56.048 0.051 0.000 1.209 19 H CB 1.422 31.258 29.762 0.122 0.000 1.445 19 H HN 0.641 nan 8.280 nan 0.000 0.488 20 K N 4.351 124.464 120.400 -0.478 0.000 2.425 20 K HA 0.087 4.407 4.320 -0.000 0.000 0.259 20 K C -0.806 175.568 176.600 -0.376 0.000 0.978 20 K CA -0.842 55.278 56.287 -0.279 0.000 0.883 20 K CB 1.659 34.077 32.500 -0.136 0.000 1.110 20 K HN 0.537 nan 8.250 nan 0.000 0.436 21 D N 3.384 123.683 120.400 -0.168 0.000 2.344 21 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 21 D C 0.620 176.895 176.300 -0.042 0.000 1.255 21 D CA 0.367 54.332 54.000 -0.059 0.000 0.894 21 D CB 0.778 41.636 40.800 0.096 0.000 1.067 21 D HN 0.497 nan 8.370 nan 0.000 0.492 22 E N 2.484 122.650 120.200 -0.057 0.000 2.171 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 22 E C 1.344 177.936 176.600 -0.014 0.000 0.997 22 E CA 1.180 57.559 56.400 -0.036 0.000 0.810 22 E CB 0.471 30.151 29.700 -0.034 0.000 0.738 22 E HN 0.472 nan 8.360 nan 0.000 0.467 23 K N -0.401 119.998 120.400 -0.001 0.000 2.020 23 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 23 K C 2.447 179.052 176.600 0.008 0.000 1.038 23 K CA 1.589 57.880 56.287 0.006 0.000 0.947 23 K CB -0.181 32.328 32.500 0.014 0.000 0.744 23 K HN 0.145 nan 8.250 nan 0.000 0.442 24 T N -2.158 112.408 114.554 0.019 0.000 2.951 24 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 24 T C 1.582 176.288 174.700 0.010 0.000 1.073 24 T CA 1.000 63.110 62.100 0.017 0.000 1.134 24 T CB -0.057 68.828 68.868 0.029 0.000 0.884 24 T HN 0.459 nan 8.240 nan 0.000 0.479 25 G N 0.609 109.417 108.800 0.014 0.000 2.199 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 25 G C 0.136 175.059 174.900 0.038 0.000 0.982 25 G CA -0.064 45.045 45.100 0.015 0.000 0.632 25 G HN 0.725 nan 8.290 nan 0.000 0.529 26 V N 2.271 122.212 119.914 0.045 0.000 2.529 26 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 26 V C 0.711 176.882 176.094 0.128 0.000 1.028 26 V CA 0.435 62.779 62.300 0.074 0.000 1.074 26 V CB 1.211 33.078 31.823 0.073 0.000 0.958 26 V HN 0.493 nan 8.190 nan 0.000 0.481 27 Q N 2.939 122.845 119.800 0.176 0.000 2.266 27 Q HA 0.622 4.962 4.340 -0.000 0.000 0.261 27 Q C -0.708 175.491 176.000 0.331 0.000 0.985 27 Q CA -0.625 55.314 55.803 0.227 0.000 0.873 27 Q CB 2.218 31.094 28.738 0.231 0.000 1.306 27 Q HN 0.732 nan 8.270 nan 0.000 0.447 28 T N 0.974 115.663 114.554 0.225 0.000 2.881 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 28 T C -0.489 173.988 174.700 -0.372 0.000 1.000 28 T CA -0.710 61.401 62.100 0.019 0.000 0.978 28 T CB 1.393 70.255 68.868 -0.009 0.000 0.997 28 T HN 0.478 nan 8.240 nan 0.000 0.443 29 V N 0.887 120.283 119.914 -0.863 0.000 2.769 29 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 29 V C -1.772 173.709 176.094 -1.022 0.000 1.058 29 V CA -1.049 60.688 62.300 -0.937 0.000 0.952 29 V CB 1.289 32.495 31.823 -1.028 0.000 1.019 29 V HN 0.838 nan 8.190 nan 0.000 0.445 30 Y N 0.986 121.054 120.300 -0.386 0.000 2.373 30 Y HA 0.751 5.301 4.550 -0.000 0.000 0.336 30 Y C -0.069 175.773 175.900 -0.097 0.000 0.979 30 Y CA -0.515 57.469 58.100 -0.193 0.000 1.080 30 Y CB 2.088 40.410 38.460 -0.230 0.000 1.190 30 Y HN 0.874 nan 8.280 nan 0.000 0.446 31 E N 5.083 125.428 120.200 0.242 0.000 2.272 31 E HA 0.752 5.102 4.350 -0.000 0.000 0.269 31 E C -1.267 175.472 176.600 0.231 0.000 0.877 31 E CA -0.881 55.705 56.400 0.310 0.000 0.755 31 E CB 1.674 31.701 29.700 0.545 0.000 1.192 31 E HN 0.747 nan 8.360 nan 0.000 0.422 32 M N 0.362 120.091 119.600 0.215 0.000 2.683 32 M HA 0.593 5.073 4.480 -0.000 0.000 0.274 32 M C -1.348 175.045 176.300 0.154 0.000 1.272 32 M CA -0.825 54.490 55.300 0.025 0.000 0.833 32 M CB 2.356 34.905 32.600 -0.086 0.000 1.708 32 M HN 0.201 nan 8.290 nan 0.000 0.463 33 T N 1.577 116.158 114.554 0.045 0.000 2.809 33 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 33 T C -0.784 173.936 174.700 0.033 0.000 0.992 33 T CA -0.535 61.639 62.100 0.122 0.000 0.957 33 T CB 1.656 70.645 68.868 0.202 0.000 0.942 33 T HN 0.492 nan 8.240 nan 0.000 0.439 34 V N 2.294 122.237 119.914 0.047 0.000 2.581 34 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 34 V C -0.103 175.992 176.094 0.002 0.000 1.041 34 V CA -0.853 61.464 62.300 0.029 0.000 0.907 34 V CB 1.769 33.636 31.823 0.073 0.000 0.994 34 V HN 1.064 nan 8.190 nan 0.000 0.442 35 C N 4.845 124.133 119.300 -0.020 0.000 2.482 35 C HA 0.867 5.327 4.460 -0.000 0.000 0.317 35 C C -0.801 174.147 174.990 -0.070 0.000 1.197 35 C CA -0.138 58.860 59.018 -0.033 0.000 1.432 35 C CB 0.852 28.590 27.740 -0.004 0.000 2.062 35 C HN 0.736 nan 8.230 nan 0.000 0.471 36 V N 7.130 126.975 119.914 -0.116 0.000 2.569 36 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 36 V C -0.614 175.323 176.094 -0.262 0.000 1.044 36 V CA -0.298 61.879 62.300 -0.206 0.000 0.874 36 V CB 1.549 33.192 31.823 -0.299 0.000 1.002 36 V HN 0.798 nan 8.190 nan 0.000 0.424 37 L N 5.791 126.893 121.223 -0.200 0.000 2.356 37 L HA 0.648 4.988 4.340 -0.000 0.000 0.277 37 L C -0.751 175.957 176.870 -0.270 0.000 0.996 37 L CA -0.460 54.240 54.840 -0.234 0.000 0.822 37 L CB 1.969 43.970 42.059 -0.097 0.000 1.256 37 L HN 0.409 nan 8.230 nan 0.000 0.413 38 L N 2.727 123.710 121.223 -0.400 0.000 2.331 38 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 38 L C -0.344 176.469 176.870 -0.095 0.000 1.022 38 L CA -0.631 54.026 54.840 -0.306 0.000 0.812 38 L CB 1.909 43.697 42.059 -0.453 0.000 1.257 38 L HN 0.604 nan 8.230 nan 0.000 0.435 39 E N 0.458 120.632 120.200 -0.044 0.000 2.336 39 E HA 0.811 5.161 4.350 -0.000 0.000 0.267 39 E C -0.343 176.256 176.600 -0.002 0.000 0.906 39 E CA -0.707 55.708 56.400 0.024 0.000 0.781 39 E CB 2.811 32.529 29.700 0.030 0.000 1.261 39 E HN 0.770 nan 8.360 nan 0.000 0.436 40 G N 0.848 109.670 108.800 0.037 0.000 2.452 40 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.224 40 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.224 40 G C -1.320 173.643 174.900 0.105 0.000 1.208 40 G CA -0.853 44.241 45.100 -0.009 0.000 0.946 40 G HN 0.492 nan 8.290 nan 0.000 0.481 41 E N 0.990 121.252 120.200 0.103 0.000 1.972 41 E HA 0.361 4.711 4.350 -0.000 0.000 0.292 41 E C 1.104 177.819 176.600 0.192 0.000 1.193 41 E CA -0.105 56.403 56.400 0.180 0.000 1.228 41 E CB -0.635 29.197 29.700 0.219 0.000 1.167 41 E HN 0.505 nan 8.360 nan 0.000 0.479 42 I N -0.120 120.548 120.570 0.164 0.000 4.240 42 I HA 0.142 4.312 4.170 -0.000 0.000 0.331 42 I C 1.494 177.730 176.117 0.197 0.000 1.381 42 I CA -0.484 60.914 61.300 0.163 0.000 1.136 42 I CB 0.253 38.353 38.000 0.166 0.000 1.137 42 I HN 0.116 nan 8.210 nan 0.000 0.411 43 E N 2.298 122.594 120.200 0.161 0.000 2.147 43 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 43 E C 1.759 178.462 176.600 0.173 0.000 1.005 43 E CA 2.345 58.834 56.400 0.148 0.000 0.810 43 E CB -1.319 28.409 29.700 0.046 0.000 0.736 43 E HN 0.689 nan 8.360 nan 0.000 0.460 44 T N 0.063 114.676 114.554 0.098 0.000 2.962 44 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 44 T C 2.169 176.886 174.700 0.028 0.000 1.088 44 T CA 1.587 63.719 62.100 0.053 0.000 1.127 44 T CB -0.500 68.378 68.868 0.017 0.000 0.883 44 T HN 0.346 nan 8.240 nan 0.000 0.493 45 S N 0.963 116.666 115.700 0.006 0.000 2.382 45 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 45 S C 1.777 176.279 174.600 -0.163 0.000 1.027 45 S CA 0.743 58.857 58.200 -0.143 0.000 0.991 45 S CB -0.949 62.065 63.200 -0.310 0.000 0.823 45 S HN 0.633 nan 8.310 nan 0.000 0.469 46 Y N 2.586 122.846 120.300 -0.066 0.000 2.314 46 Y HA 0.082 4.632 4.550 -0.000 0.000 0.294 46 Y C 3.221 179.100 175.900 -0.036 0.000 1.119 46 Y CA 1.162 59.231 58.100 -0.051 0.000 1.179 46 Y CB -0.792 37.643 38.460 -0.041 0.000 1.025 46 Y HN 0.551 nan 8.280 nan 0.000 0.541 47 T N -2.671 111.964 114.554 0.134 0.000 3.031 47 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 47 T C 1.118 175.836 174.700 0.030 0.000 1.060 47 T CA 0.530 62.671 62.100 0.068 0.000 1.135 47 T CB -0.038 68.862 68.868 0.053 0.000 0.896 47 T HN 0.141 nan 8.240 nan 0.000 0.472 48 K N 0.889 121.299 120.400 0.016 0.000 2.536 48 K HA 0.694 5.014 4.320 -0.000 0.000 0.203 48 K C 0.496 177.084 176.600 -0.021 0.000 1.063 48 K CA 0.173 56.458 56.287 -0.002 0.000 1.063 48 K CB 1.035 33.533 32.500 -0.003 0.000 0.843 48 K HN 0.272 nan 8.250 nan 0.000 0.521 49 A N 2.130 124.929 122.820 -0.036 0.000 2.822 49 A HA -0.207 4.113 4.320 -0.000 0.000 0.287 49 A C -0.207 177.339 177.584 -0.062 0.000 1.479 49 A CA 1.155 53.157 52.037 -0.060 0.000 0.779 49 A CB -1.947 17.025 19.000 -0.047 0.000 1.022 49 A HN 0.512 nan 8.150 nan 0.000 0.532 50 D N -0.024 120.338 120.400 -0.062 0.000 2.468 50 D HA 0.381 5.021 4.640 -0.000 0.000 0.218 50 D C 0.882 177.128 176.300 -0.091 0.000 1.155 50 D CA -0.376 53.586 54.000 -0.063 0.000 0.924 50 D CB 0.019 40.792 40.800 -0.046 0.000 1.029 50 D HN 0.252 nan 8.370 nan 0.000 0.515 51 N N 1.320 119.964 118.700 -0.093 0.000 2.521 51 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 51 N C 1.606 177.059 175.510 -0.095 0.000 1.146 51 N CA 0.324 53.307 53.050 -0.113 0.000 0.893 51 N CB 0.151 38.578 38.487 -0.100 0.000 0.975 51 N HN 0.487 nan 8.380 nan 0.000 0.451 52 S N -0.190 115.460 115.700 -0.084 0.000 2.419 52 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 52 S C 1.904 176.429 174.600 -0.125 0.000 1.016 52 S CA 1.071 59.220 58.200 -0.085 0.000 0.974 52 S CB -0.673 62.477 63.200 -0.082 0.000 0.786 52 S HN 0.174 nan 8.310 nan 0.000 0.492 53 V N -1.164 118.669 119.914 -0.136 0.000 3.573 53 V HA 0.391 4.511 4.120 -0.000 0.000 0.270 53 V C 0.480 176.616 176.094 0.069 0.000 1.221 53 V CA -0.208 62.005 62.300 -0.144 0.000 1.163 53 V CB -0.953 30.823 31.823 -0.078 0.000 0.847 53 V HN 0.378 nan 8.190 nan 0.000 0.468 54 I N 1.672 122.209 120.570 -0.054 0.000 2.315 54 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 54 I C 0.001 176.116 176.117 -0.004 0.000 1.006 54 I CA -0.542 60.697 61.300 -0.102 0.000 1.265 54 I CB 1.406 39.248 38.000 -0.262 0.000 1.387 54 I HN -0.051 nan 8.210 nan 0.000 0.475 55 V N 6.845 126.796 119.914 0.061 0.000 2.387 55 V HA 0.218 4.338 4.120 -0.000 0.000 0.260 55 V C 1.085 177.256 176.094 0.129 0.000 1.054 55 V CA -0.695 61.596 62.300 -0.014 0.000 0.967 55 V CB 0.606 32.269 31.823 -0.265 0.000 1.036 55 V HN 0.887 nan 8.190 nan 0.000 0.481 56 A N 4.433 127.301 122.820 0.080 0.000 2.587 56 A HA 0.143 4.463 4.320 -0.000 0.000 0.233 56 A C 1.742 179.391 177.584 0.109 0.000 1.049 56 A CA 0.685 52.776 52.037 0.090 0.000 0.754 56 A CB 0.069 19.101 19.000 0.053 0.000 0.977 56 A HN 1.104 nan 8.150 nan 0.000 0.509 57 T N -0.477 114.148 114.554 0.119 0.000 2.915 57 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 57 T C 1.232 175.948 174.700 0.028 0.000 1.071 57 T CA 1.824 63.954 62.100 0.050 0.000 1.132 57 T CB -0.423 68.472 68.868 0.045 0.000 0.878 57 T HN 0.750 nan 8.240 nan 0.000 0.479 58 D N 1.332 121.758 120.400 0.043 0.000 2.117 58 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 58 D C 2.183 178.514 176.300 0.052 0.000 0.987 58 D CA 1.353 55.378 54.000 0.043 0.000 0.829 58 D CB -0.244 40.584 40.800 0.046 0.000 0.961 58 D HN 0.426 nan 8.370 nan 0.000 0.460 59 S N -0.521 115.220 115.700 0.069 0.000 2.402 59 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 59 S C 2.041 176.714 174.600 0.122 0.000 1.021 59 S CA 0.520 58.778 58.200 0.097 0.000 0.974 59 S CB -0.223 63.046 63.200 0.114 0.000 0.800 59 S HN 0.347 nan 8.310 nan 0.000 0.484 60 I N 1.690 122.327 120.570 0.112 0.000 2.226 60 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 60 I C 2.521 178.673 176.117 0.058 0.000 1.100 60 I CA 1.177 62.572 61.300 0.159 0.000 1.374 60 I CB -0.279 37.697 38.000 -0.040 0.000 1.057 60 I HN 0.254 nan 8.210 nan 0.000 0.413 61 K N 1.206 121.586 120.400 -0.033 0.000 2.009 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 61 K C 1.978 178.431 176.600 -0.245 0.000 1.049 61 K CA 1.949 58.132 56.287 -0.174 0.000 0.929 61 K CB -0.094 32.340 32.500 -0.110 0.000 0.714 61 K HN 0.237 nan 8.250 nan 0.000 0.440 62 N N 0.282 118.961 118.700 -0.035 0.000 2.094 62 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 62 N C 1.721 177.250 175.510 0.030 0.000 1.023 62 N CA 1.992 55.083 53.050 0.067 0.000 0.857 62 N CB -0.837 37.709 38.487 0.097 0.000 1.013 62 N HN 0.290 nan 8.380 nan 0.000 0.426 63 T N 1.553 116.111 114.554 0.008 0.000 2.833 63 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 63 T C 2.099 176.753 174.700 -0.076 0.000 1.054 63 T CA 0.521 62.580 62.100 -0.069 0.000 1.135 63 T CB -0.127 68.689 68.868 -0.087 0.000 0.869 63 T HN 0.194 nan 8.240 nan 0.000 0.466 64 I N 0.008 120.547 120.570 -0.053 0.000 2.179 64 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 64 I C 2.166 178.325 176.117 0.071 0.000 1.088 64 I CA 1.453 62.742 61.300 -0.018 0.000 1.357 64 I CB -0.402 37.527 38.000 -0.118 0.000 1.051 64 I HN 0.202 nan 8.210 nan 0.000 0.409 65 Y N 0.584 120.935 120.300 0.086 0.000 2.181 65 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 65 Y C 2.401 178.326 175.900 0.042 0.000 1.146 65 Y CA 1.010 59.149 58.100 0.065 0.000 1.164 65 Y CB -0.904 37.585 38.460 0.048 0.000 0.982 65 Y HN 0.096 nan 8.280 nan 0.000 0.515 66 I N -0.737 119.931 120.570 0.163 0.000 2.226 66 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 66 I C 2.169 178.301 176.117 0.024 0.000 1.100 66 I CA 1.776 63.112 61.300 0.060 0.000 1.374 66 I CB -0.617 37.379 38.000 -0.007 0.000 1.057 66 I HN 0.157 nan 8.210 nan 0.000 0.413 67 T N 0.616 115.169 114.554 -0.001 0.000 2.788 67 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 67 T C 2.028 176.863 174.700 0.226 0.000 1.044 67 T CA 1.372 63.479 62.100 0.011 0.000 1.139 67 T CB -0.323 68.466 68.868 -0.132 0.000 0.867 67 T HN 0.474 nan 8.240 nan 0.000 0.454 68 A N 1.423 124.430 122.820 0.311 0.000 1.969 68 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 68 A C 2.179 179.801 177.584 0.064 0.000 1.169 68 A CA 1.815 53.954 52.037 0.170 0.000 0.635 68 A CB -0.413 18.612 19.000 0.042 0.000 0.810 68 A HN 0.381 nan 8.150 nan 0.000 0.445 69 K N 0.066 120.511 120.400 0.076 0.000 2.103 69 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 69 K C 1.833 178.446 176.600 0.022 0.000 1.052 69 K CA 1.683 57.993 56.287 0.038 0.000 0.945 69 K CB -0.234 32.290 32.500 0.040 0.000 0.722 69 K HN 0.569 nan 8.250 nan 0.000 0.443 70 Q N -0.199 119.616 119.800 0.025 0.000 2.392 70 Q HA 0.162 4.502 4.340 -0.000 0.000 0.203 70 Q C -0.378 175.628 176.000 0.009 0.000 0.917 70 Q CA 0.101 55.908 55.803 0.006 0.000 0.939 70 Q CB 0.479 29.207 28.738 -0.015 0.000 1.063 70 Q HN 0.242 nan 8.270 nan 0.000 0.516 71 N N 0.657 119.378 118.700 0.035 0.000 2.455 71 N HA 0.349 5.089 4.740 -0.000 0.000 0.278 71 N C -2.884 172.636 175.510 0.017 0.000 1.291 71 N CA -1.480 51.593 53.050 0.038 0.000 0.780 71 N CB 2.051 40.584 38.487 0.077 0.000 1.520 71 N HN -0.163 nan 8.380 nan 0.000 0.486 72 P HA 0.045 nan 4.420 nan 0.000 0.271 72 P C 0.793 178.009 177.300 -0.139 0.000 1.218 72 P CA -0.178 62.850 63.100 -0.120 0.000 0.780 72 P CB 0.881 32.508 31.700 -0.120 0.000 0.901 73 V N -1.367 118.310 119.914 -0.394 0.000 3.647 73 V HA 0.197 4.317 4.120 -0.000 0.000 0.279 73 V C 0.748 176.570 176.094 -0.453 0.000 1.314 73 V CA 0.497 62.438 62.300 -0.599 0.000 1.125 73 V CB -0.419 30.924 31.823 -0.801 0.000 0.907 73 V HN 0.632 nan 8.190 nan 0.000 0.434 74 T N 2.261 116.573 114.554 -0.404 0.000 2.876 74 T HA 0.611 4.960 4.350 -0.000 0.000 0.289 74 T C -2.937 171.668 174.700 -0.159 0.000 1.014 74 T CA -1.655 60.267 62.100 -0.297 0.000 0.986 74 T CB 2.109 70.739 68.868 -0.397 0.000 1.021 74 T HN 0.313 nan 8.240 nan 0.000 0.458 75 P HA 0.291 nan 4.420 nan 0.000 0.274 75 P C -2.165 175.044 177.300 -0.152 0.000 1.237 75 P CA -1.411 61.630 63.100 -0.098 0.000 0.793 75 P CB 0.539 32.241 31.700 0.002 0.000 0.977 76 P HA -0.157 nan 4.420 nan 0.000 0.218 76 P C 1.138 178.329 177.300 -0.182 0.000 1.149 76 P CA 1.450 64.474 63.100 -0.127 0.000 0.817 76 P CB 0.178 31.793 31.700 -0.142 0.000 0.785 77 E N -0.235 119.743 120.200 -0.369 0.000 2.085 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 77 E C 1.998 178.277 176.600 -0.535 0.000 0.994 77 E CA 0.862 56.895 56.400 -0.611 0.000 0.801 77 E CB -1.044 27.831 29.700 -1.375 0.000 0.743 77 E HN 0.160 nan 8.360 nan 0.000 0.453 78 L N -0.335 120.624 121.223 -0.441 0.000 2.023 78 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 78 L C 2.023 178.809 176.870 -0.141 0.000 1.073 78 L CA 1.563 56.251 54.840 -0.253 0.000 0.745 78 L CB -0.706 41.268 42.059 -0.141 0.000 0.900 78 L HN 0.144 nan 8.230 nan 0.000 0.435 79 F N 0.729 120.551 119.950 -0.213 0.000 2.120 79 F HA -0.142 4.384 4.527 -0.000 0.000 0.300 79 F C 2.134 177.846 175.800 -0.147 0.000 1.095 79 F CA 1.885 59.784 58.000 -0.168 0.000 1.249 79 F CB -0.959 37.940 39.000 -0.169 0.000 0.995 79 F HN 0.166 nan 8.300 nan 0.000 0.480 80 G N -1.204 107.485 108.800 -0.186 0.000 2.408 80 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 80 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 80 G C 1.799 176.543 174.900 -0.260 0.000 1.150 80 G CA 0.878 45.821 45.100 -0.261 0.000 0.776 80 G HN 0.436 nan 8.290 nan 0.000 0.542 81 S N 0.542 116.105 115.700 -0.227 0.000 2.356 81 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 81 S C 2.283 176.783 174.600 -0.166 0.000 1.032 81 S CA 0.890 58.989 58.200 -0.170 0.000 1.005 81 S CB -0.235 62.865 63.200 -0.166 0.000 0.867 81 S HN 0.381 nan 8.310 nan 0.000 0.449 82 I N 1.099 121.540 120.570 -0.215 0.000 2.163 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 82 I C 2.335 178.312 176.117 -0.233 0.000 1.085 82 I CA 0.933 62.108 61.300 -0.207 0.000 1.347 82 I CB -0.352 37.518 38.000 -0.215 0.000 1.044 82 I HN 0.234 nan 8.210 nan 0.000 0.408 83 L N 1.134 122.124 121.223 -0.388 0.000 2.046 83 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 83 L C 2.307 179.188 176.870 0.019 0.000 1.077 83 L CA 2.215 56.879 54.840 -0.293 0.000 0.747 83 L CB -1.247 40.521 42.059 -0.485 0.000 0.896 83 L HN 0.193 nan 8.230 nan 0.000 0.432 84 G N -2.242 106.546 108.800 -0.021 0.000 2.408 84 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 84 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 84 G C 1.441 176.402 174.900 0.102 0.000 1.150 84 G CA 1.013 46.166 45.100 0.087 0.000 0.776 84 G HN 0.412 nan 8.290 nan 0.000 0.542 85 T N 0.086 114.650 114.554 0.016 0.000 2.746 85 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 85 T C 2.012 176.703 174.700 -0.016 0.000 1.039 85 T CA 1.612 63.711 62.100 -0.001 0.000 1.142 85 T CB -0.363 68.487 68.868 -0.030 0.000 0.866 85 T HN 0.581 nan 8.240 nan 0.000 0.444 86 H N 0.531 119.522 119.070 -0.132 0.000 2.289 86 H HA -0.144 4.412 4.556 -0.000 0.000 0.294 86 H C 1.774 176.974 175.328 -0.213 0.000 1.095 86 H CA 1.909 57.810 56.048 -0.244 0.000 1.256 86 H CB -0.595 28.910 29.762 -0.428 0.000 1.359 86 H HN 0.379 nan 8.280 nan 0.000 0.487 87 F N 0.213 120.098 119.950 -0.108 0.000 2.186 87 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 87 F C 2.550 178.309 175.800 -0.069 0.000 1.090 87 F CA 1.351 59.311 58.000 -0.067 0.000 1.307 87 F CB -0.350 38.671 39.000 0.035 0.000 1.019 87 F HN 0.366 nan 8.300 nan 0.000 0.489 88 I N -2.490 118.140 120.570 0.100 0.000 2.761 88 I HA -0.047 4.123 4.170 -0.000 0.000 0.261 88 I C 1.729 177.832 176.117 -0.024 0.000 1.198 88 I CA 1.301 62.628 61.300 0.046 0.000 1.482 88 I CB -0.503 37.533 38.000 0.059 0.000 1.100 88 I HN 0.091 nan 8.210 nan 0.000 0.445 89 E N 1.519 121.657 120.200 -0.104 0.000 2.122 89 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 89 E C 1.888 178.348 176.600 -0.234 0.000 0.977 89 E CA 0.656 56.975 56.400 -0.134 0.000 0.820 89 E CB 0.095 29.720 29.700 -0.126 0.000 0.770 89 E HN 0.340 nan 8.360 nan 0.000 0.462 90 K N 0.345 120.478 120.400 -0.446 0.000 2.062 90 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 90 K C -0.170 176.009 176.600 -0.702 0.000 1.051 90 K CA 0.985 56.850 56.287 -0.703 0.000 0.941 90 K CB 0.029 31.782 32.500 -1.244 0.000 0.719 90 K HN -0.030 nan 8.250 nan 0.000 0.440 91 Y N 1.189 121.417 120.300 -0.120 0.000 2.342 91 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 91 Y C 0.762 176.633 175.900 -0.048 0.000 0.965 91 Y CA -0.972 57.100 58.100 -0.046 0.000 1.159 91 Y CB 1.264 39.665 38.460 -0.098 0.000 1.157 91 Y HN 0.008 nan 8.280 nan 0.000 0.486 92 N N 1.394 120.195 118.700 0.167 0.000 2.149 92 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 92 N C 1.635 177.228 175.510 0.139 0.000 1.019 92 N CA 1.651 54.788 53.050 0.145 0.000 0.857 92 N CB -0.172 38.405 38.487 0.150 0.000 0.997 92 N HN 0.792 nan 8.380 nan 0.000 0.426 93 H N -0.583 118.476 119.070 -0.018 0.000 2.539 93 H HA 0.143 4.699 4.556 -0.000 0.000 0.267 93 H C 0.138 175.141 175.328 -0.541 0.000 0.982 93 H CA -0.071 55.864 56.048 -0.187 0.000 1.146 93 H CB 0.110 29.848 29.762 -0.041 0.000 1.382 93 H HN -0.002 nan 8.280 nan 0.000 0.577 94 I N 3.345 123.502 120.570 -0.688 0.000 2.297 94 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 94 I C 0.462 176.344 176.117 -0.391 0.000 1.033 94 I CA -0.413 60.567 61.300 -0.533 0.000 1.253 94 I CB 0.900 38.737 38.000 -0.273 0.000 1.396 94 I HN 0.296 nan 8.210 nan 0.000 0.476 95 H N 4.484 123.550 119.070 -0.007 0.000 2.740 95 H HA 0.481 5.036 4.556 -0.000 0.000 0.265 95 H C 0.433 175.768 175.328 0.011 0.000 0.978 95 H CA 0.056 56.111 56.048 0.012 0.000 1.198 95 H CB 1.206 30.980 29.762 0.019 0.000 1.467 95 H HN 0.604 nan 8.280 nan 0.000 0.511 96 A N 0.805 123.669 122.820 0.073 0.000 2.486 96 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 96 A C -1.018 176.564 177.584 -0.004 0.000 1.048 96 A CA -0.248 51.818 52.037 0.048 0.000 0.696 96 A CB 1.534 20.565 19.000 0.052 0.000 1.278 96 A HN 0.205 nan 8.150 nan 0.000 0.405 97 A N 1.314 124.136 122.820 0.004 0.000 2.343 97 A HA 0.672 4.992 4.320 -0.000 0.000 0.308 97 A C -0.987 176.592 177.584 -0.009 0.000 1.092 97 A CA -0.401 51.608 52.037 -0.045 0.000 0.751 97 A CB 0.580 19.574 19.000 -0.009 0.000 1.203 97 A HN 1.207 nan 8.150 nan 0.000 0.452 98 H N 1.530 120.529 119.070 -0.117 0.000 2.504 98 H HA 0.635 5.191 4.556 -0.000 0.000 0.322 98 H C -1.274 173.987 175.328 -0.113 0.000 1.055 98 H CA -0.221 55.770 56.048 -0.095 0.000 1.231 98 H CB 1.261 30.971 29.762 -0.088 0.000 1.417 98 H HN 0.354 nan 8.280 nan 0.000 0.472 99 V N 5.708 125.237 119.914 -0.643 0.000 2.407 99 V HA 0.220 4.340 4.120 -0.000 0.000 0.291 99 V C -0.278 175.497 176.094 -0.531 0.000 1.018 99 V CA -0.933 61.105 62.300 -0.437 0.000 0.842 99 V CB 1.228 32.900 31.823 -0.252 0.000 0.996 99 V HN 0.870 nan 8.190 nan 0.000 0.426 100 N N 4.380 122.893 118.700 -0.311 0.000 2.372 100 N HA 0.739 5.479 4.740 -0.000 0.000 0.291 100 N C -1.231 174.225 175.510 -0.090 0.000 1.024 100 N CA -0.439 52.513 53.050 -0.162 0.000 0.873 100 N CB 1.273 39.767 38.487 0.012 0.000 1.206 100 N HN 0.643 nan 8.380 nan 0.000 0.486 101 I N 2.779 123.295 120.570 -0.091 0.000 2.533 101 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 101 I C -0.888 175.158 176.117 -0.118 0.000 1.056 101 I CA -1.123 60.131 61.300 -0.077 0.000 1.057 101 I CB 2.154 40.124 38.000 -0.051 0.000 1.240 101 I HN 0.192 nan 8.210 nan 0.000 0.423 102 V N 4.789 124.610 119.914 -0.156 0.000 2.347 102 V HA 0.281 4.401 4.120 -0.000 0.000 0.280 102 V C -0.283 175.543 176.094 -0.446 0.000 1.021 102 V CA -0.507 61.638 62.300 -0.259 0.000 0.847 102 V CB 1.340 33.024 31.823 -0.233 0.000 0.990 102 V HN 0.793 nan 8.190 nan 0.000 0.444 103 C N 5.650 124.728 119.300 -0.369 0.000 2.285 103 C HA 0.492 4.951 4.460 -0.000 0.000 0.335 103 C C 0.334 175.102 174.990 -0.370 0.000 1.267 103 C CA -0.720 58.087 59.018 -0.351 0.000 1.762 103 C CB -0.632 26.971 27.740 -0.228 0.000 2.365 103 C HN 0.783 nan 8.230 nan 0.000 0.527 104 H N 2.097 121.097 119.070 -0.116 0.000 2.487 104 H HA 0.346 4.902 4.556 -0.000 0.000 0.333 104 H C 0.077 175.236 175.328 -0.281 0.000 1.114 104 H CA -0.162 55.761 56.048 -0.208 0.000 1.310 104 H CB 0.883 30.494 29.762 -0.251 0.000 1.462 104 H HN 0.533 nan 8.280 nan 0.000 0.516 105 R N 1.765 122.144 120.500 -0.202 0.000 2.298 105 R HA 0.101 4.441 4.340 -0.000 0.000 0.310 105 R C -0.600 175.484 176.300 -0.361 0.000 1.068 105 R CA 0.082 56.071 56.100 -0.185 0.000 0.957 105 R CB 0.675 30.928 30.300 -0.078 0.000 1.003 105 R HN 0.582 nan 8.270 nan 0.000 0.454 106 W N 2.300 123.604 121.300 0.006 0.000 2.483 106 W HA 0.194 4.854 4.660 0.000 0.000 0.291 106 W C -0.459 176.113 176.519 0.088 0.000 0.997 106 W CA -0.707 56.641 57.345 0.004 0.000 1.591 106 W CB 1.870 31.214 29.460 -0.194 0.000 1.434 106 W HN 0.388 nan 8.180 nan 0.000 0.420 107 T N 2.885 117.675 114.554 0.393 0.000 2.817 107 T HA 0.187 4.537 4.350 -0.000 0.000 0.293 107 T C 0.412 175.347 174.700 0.392 0.000 0.964 107 T CA -0.492 61.798 62.100 0.317 0.000 1.085 107 T CB 0.736 69.724 68.868 0.201 0.000 0.921 107 T HN 0.237 nan 8.240 nan 0.000 0.502 108 R N 3.569 124.271 120.500 0.336 0.000 2.538 108 R HA 0.132 4.472 4.340 -0.000 0.000 0.282 108 R C 0.207 176.512 176.300 0.010 0.000 1.009 108 R CA 0.019 56.174 56.100 0.092 0.000 1.063 108 R CB 0.230 30.554 30.300 0.040 0.000 0.945 108 R HN 0.620 nan 8.270 nan 0.000 0.414 109 M N 3.026 122.567 119.600 -0.099 0.000 2.238 109 M HA 0.042 4.522 4.480 -0.000 0.000 0.347 109 M C -0.368 175.908 176.300 -0.039 0.000 1.173 109 M CA 0.454 55.720 55.300 -0.056 0.000 1.147 109 M CB 0.833 33.364 32.600 -0.115 0.000 1.547 109 M HN 0.456 nan 8.290 nan 0.000 0.455 110 D N 3.821 124.213 120.400 -0.013 0.000 2.329 110 D HA 0.357 4.997 4.640 -0.000 0.000 0.232 110 D C -0.741 175.554 176.300 -0.010 0.000 1.088 110 D CA -0.163 53.834 54.000 -0.004 0.000 0.835 110 D CB 1.241 42.045 40.800 0.007 0.000 1.078 110 D HN 0.254 nan 8.370 nan 0.000 0.495 111 I N 2.009 122.578 120.570 -0.003 0.000 2.362 111 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 111 I C 0.299 176.418 176.117 0.004 0.000 0.994 111 I CA -0.592 60.705 61.300 -0.005 0.000 1.158 111 I CB 1.054 39.053 38.000 -0.001 0.000 1.315 111 I HN 0.304 nan 8.210 nan 0.000 0.451 112 D N 5.198 125.598 120.400 -0.000 0.000 2.689 112 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 112 D C 1.290 177.591 176.300 0.002 0.000 1.148 112 D CA 1.422 55.423 54.000 0.001 0.000 0.656 112 D CB -0.986 39.816 40.800 0.002 0.000 1.050 112 D HN 1.152 nan 8.370 nan 0.000 0.426 113 G N -0.416 108.385 108.800 0.002 0.000 2.175 113 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 113 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 113 G C 0.250 175.150 174.900 0.001 0.000 0.979 113 G CA 0.986 46.088 45.100 0.003 0.000 0.663 113 G HN 0.502 nan 8.290 nan 0.000 0.533 114 K N 0.686 121.085 120.400 -0.001 0.000 2.413 114 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 114 K C -2.772 173.821 176.600 -0.011 0.000 0.946 114 K CA -2.258 54.025 56.287 -0.008 0.000 0.823 114 K CB 2.415 34.907 32.500 -0.014 0.000 1.109 114 K HN -0.107 nan 8.250 nan 0.000 0.427 115 P HA -0.126 nan 4.420 nan 0.000 0.260 115 P C -0.801 176.459 177.300 -0.067 0.000 1.185 115 P CA 0.360 63.442 63.100 -0.030 0.000 0.763 115 P CB 0.236 31.921 31.700 -0.024 0.000 0.776 116 H N 6.926 125.884 119.070 -0.186 0.000 2.683 116 H HA 0.070 4.626 4.556 -0.000 0.000 0.339 116 H C -1.186 173.947 175.328 -0.326 0.000 1.081 116 H CA -1.520 54.363 56.048 -0.274 0.000 1.432 116 H CB 1.138 30.695 29.762 -0.342 0.000 1.462 116 H HN 0.326 nan 8.280 nan 0.000 0.557 117 P HA -0.096 nan 4.420 nan 0.000 0.223 117 P C 0.333 177.553 177.300 -0.133 0.000 1.151 117 P CA 1.441 64.358 63.100 -0.303 0.000 0.787 117 P CB 0.346 31.889 31.700 -0.261 0.000 0.788 118 H N -3.770 115.242 119.070 -0.098 0.000 3.192 118 H HA 0.427 4.983 4.556 -0.000 0.000 0.247 118 H C -0.911 174.324 175.328 -0.154 0.000 1.203 118 H CA -0.333 55.699 56.048 -0.026 0.000 0.973 118 H CB -0.183 29.639 29.762 0.100 0.000 2.500 118 H HN -0.141 nan 8.280 nan 0.000 0.678 119 S N 0.804 116.178 115.700 -0.544 0.000 2.521 119 S HA 0.684 5.154 4.470 -0.000 0.000 0.295 119 S C -1.491 172.650 174.600 -0.766 0.000 1.098 119 S CA -0.402 57.512 58.200 -0.478 0.000 0.999 119 S CB 1.023 63.919 63.200 -0.506 0.000 1.034 119 S HN 0.266 nan 8.310 nan 0.000 0.483 120 F N 2.699 122.629 119.950 -0.033 0.000 2.620 120 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 120 F C -0.196 175.719 175.800 0.192 0.000 1.069 120 F CA -0.935 57.107 58.000 0.070 0.000 0.953 120 F CB 1.612 40.644 39.000 0.054 0.000 1.322 120 F HN 0.500 nan 8.300 nan 0.000 0.479 121 I N 1.204 122.075 120.570 0.503 0.000 2.647 121 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 121 I C -0.717 175.638 176.117 0.397 0.000 1.078 121 I CA -1.044 60.511 61.300 0.426 0.000 1.048 121 I CB 1.698 39.825 38.000 0.211 0.000 1.239 121 I HN 0.625 nan 8.210 nan 0.000 0.421 122 R N 5.502 126.137 120.500 0.226 0.000 2.609 122 R HA 0.115 4.455 4.340 -0.000 0.000 0.271 122 R C 0.607 176.900 176.300 -0.011 0.000 1.403 122 R CA 0.001 56.029 56.100 -0.120 0.000 1.138 122 R CB -0.169 29.913 30.300 -0.363 0.000 1.142 122 R HN 0.691 nan 8.270 nan 0.000 0.559 123 D N 0.445 120.864 120.400 0.032 0.000 2.277 123 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 123 D C 0.007 176.323 176.300 0.027 0.000 0.962 123 D CA 0.375 54.406 54.000 0.051 0.000 0.865 123 D CB 0.241 41.087 40.800 0.077 0.000 0.939 123 D HN 0.321 nan 8.370 nan 0.000 0.510 124 S N -1.296 114.406 115.700 0.004 0.000 2.588 124 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 124 S C -0.435 174.150 174.600 -0.024 0.000 1.157 124 S CA -0.559 57.641 58.200 0.000 0.000 0.824 124 S CB 1.839 65.054 63.200 0.025 0.000 1.126 124 S HN -0.209 nan 8.310 nan 0.000 0.464 125 E N 1.469 121.658 120.200 -0.017 0.000 2.502 125 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 125 E C 0.472 177.075 176.600 0.005 0.000 1.062 125 E CA 0.131 56.520 56.400 -0.019 0.000 0.867 125 E CB -0.131 29.560 29.700 -0.015 0.000 0.888 125 E HN 0.702 nan 8.360 nan 0.000 0.510 126 E N 1.585 121.798 120.200 0.021 0.000 2.452 126 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 126 E C -0.371 176.261 176.600 0.053 0.000 0.987 126 E CA 0.315 56.745 56.400 0.050 0.000 0.926 126 E CB 0.463 30.212 29.700 0.081 0.000 0.934 126 E HN -0.266 nan 8.360 nan 0.000 0.452 127 K N 3.617 124.050 120.400 0.054 0.000 2.281 127 K HA 0.375 4.695 4.320 -0.000 0.000 0.242 127 K C -0.424 176.219 176.600 0.072 0.000 0.971 127 K CA -0.840 55.458 56.287 0.017 0.000 0.834 127 K CB 1.673 34.155 32.500 -0.030 0.000 1.181 127 K HN 0.524 nan 8.250 nan 0.000 0.435 128 R N 1.631 122.128 120.500 -0.006 0.000 2.338 128 R HA 0.335 4.675 4.340 -0.000 0.000 0.317 128 R C -0.979 175.259 176.300 -0.102 0.000 0.968 128 R CA -0.262 55.824 56.100 -0.023 0.000 0.849 128 R CB 0.581 30.715 30.300 -0.277 0.000 1.128 128 R HN 0.705 nan 8.270 nan 0.000 0.448 129 N N 1.803 120.450 118.700 -0.088 0.000 2.380 129 N HA 0.535 5.274 4.740 -0.000 0.000 0.290 129 N C -1.500 173.920 175.510 -0.150 0.000 1.236 129 N CA -0.909 52.065 53.050 -0.126 0.000 0.780 129 N CB 2.457 40.877 38.487 -0.111 0.000 1.438 129 N HN 0.352 nan 8.380 nan 0.000 0.491 130 V N -2.270 117.559 119.914 -0.142 0.000 2.925 130 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 130 V C -1.476 174.536 176.094 -0.136 0.000 1.104 130 V CA -0.797 61.414 62.300 -0.148 0.000 0.954 130 V CB 1.859 33.586 31.823 -0.159 0.000 1.022 130 V HN 0.640 nan 8.190 nan 0.000 0.427 131 Q N 2.344 122.072 119.800 -0.120 0.000 2.327 131 Q HA 0.771 5.111 4.340 -0.000 0.000 0.270 131 Q C -1.350 174.572 176.000 -0.130 0.000 1.022 131 Q CA -0.627 55.105 55.803 -0.117 0.000 0.773 131 Q CB 2.593 31.347 28.738 0.027 0.000 1.251 131 Q HN 0.744 nan 8.270 nan 0.000 0.457 132 V N 2.546 122.303 119.914 -0.260 0.000 2.444 132 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 132 V C -0.761 175.238 176.094 -0.157 0.000 1.022 132 V CA -0.756 61.446 62.300 -0.164 0.000 0.850 132 V CB 1.922 33.640 31.823 -0.174 0.000 0.992 132 V HN 0.741 nan 8.190 nan 0.000 0.426 133 D N 3.775 124.167 120.400 -0.013 0.000 2.381 133 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 133 D C -0.788 175.533 176.300 0.036 0.000 1.068 133 D CA -0.147 53.881 54.000 0.047 0.000 0.832 133 D CB 2.613 43.478 40.800 0.110 0.000 1.101 133 D HN 0.261 nan 8.370 nan 0.000 0.515 134 V N 3.117 123.046 119.914 0.025 0.000 2.311 134 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 134 V C 0.204 176.326 176.094 0.046 0.000 1.022 134 V CA -0.633 61.686 62.300 0.033 0.000 0.830 134 V CB 1.503 33.339 31.823 0.022 0.000 1.012 134 V HN 0.247 nan 8.190 nan 0.000 0.452 135 V N 3.770 123.715 119.914 0.051 0.000 2.444 135 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 135 V C 0.281 176.408 176.094 0.055 0.000 1.022 135 V CA -0.892 61.441 62.300 0.056 0.000 0.850 135 V CB 1.733 33.585 31.823 0.048 0.000 0.992 135 V HN 0.886 nan 8.190 nan 0.000 0.426 136 E N 2.797 123.040 120.200 0.071 0.000 2.585 136 E HA 0.243 4.593 4.350 -0.000 0.000 0.252 136 E C 1.349 177.970 176.600 0.034 0.000 0.981 136 E CA 1.289 57.727 56.400 0.064 0.000 0.943 136 E CB 0.282 30.045 29.700 0.105 0.000 0.923 136 E HN 1.121 nan 8.360 nan 0.000 0.486 137 G N 4.182 112.999 108.800 0.028 0.000 2.205 137 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 137 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 137 G C 0.685 175.598 174.900 0.021 0.000 0.980 137 G CA 0.678 45.789 45.100 0.017 0.000 0.632 137 G HN 0.598 nan 8.290 nan 0.000 0.533 138 K N 0.003 120.421 120.400 0.030 0.000 2.483 138 K HA 0.490 4.809 4.320 -0.000 0.000 0.206 138 K C 1.394 178.020 176.600 0.043 0.000 1.086 138 K CA 0.378 56.683 56.287 0.031 0.000 1.052 138 K CB 1.301 33.816 32.500 0.026 0.000 0.904 138 K HN 1.369 nan 8.250 nan 0.000 0.557 139 G N 2.114 110.946 108.800 0.053 0.000 2.525 139 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 139 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 139 G C -0.544 174.406 174.900 0.083 0.000 1.238 139 G CA -0.537 44.608 45.100 0.075 0.000 0.926 139 G HN 0.142 nan 8.290 nan 0.000 0.574 140 I N 1.334 121.979 120.570 0.124 0.000 2.439 140 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 140 I C -1.251 174.960 176.117 0.157 0.000 1.023 140 I CA -0.655 60.728 61.300 0.139 0.000 1.100 140 I CB 1.915 40.020 38.000 0.174 0.000 1.238 140 I HN 0.292 nan 8.210 nan 0.000 0.445 141 D N 8.007 128.468 120.400 0.101 0.000 2.280 141 D HA 0.557 5.197 4.640 -0.000 0.000 0.236 141 D C -0.349 176.016 176.300 0.108 0.000 1.082 141 D CA 0.008 54.061 54.000 0.088 0.000 0.834 141 D CB 2.392 43.228 40.800 0.060 0.000 1.100 141 D HN 0.312 nan 8.370 nan 0.000 0.486 142 I N 1.945 122.616 120.570 0.169 0.000 2.466 142 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 142 I C -0.080 176.203 176.117 0.276 0.000 1.026 142 I CA -0.760 60.650 61.300 0.183 0.000 1.078 142 I CB 1.773 39.877 38.000 0.173 0.000 1.249 142 I HN -0.110 nan 8.210 nan 0.000 0.429 143 K N 4.444 124.914 120.400 0.117 0.000 2.323 143 K HA 0.601 4.921 4.320 -0.000 0.000 0.259 143 K C -0.881 175.649 176.600 -0.117 0.000 0.947 143 K CA -0.506 55.790 56.287 0.016 0.000 0.819 143 K CB 2.174 34.647 32.500 -0.045 0.000 1.109 143 K HN 0.463 nan 8.250 nan 0.000 0.429 144 S N 1.026 116.521 115.700 -0.341 0.000 2.549 144 S HA 0.623 5.093 4.470 -0.000 0.000 0.297 144 S C -0.766 173.071 174.600 -1.272 0.000 1.115 144 S CA -0.794 57.013 58.200 -0.655 0.000 1.059 144 S CB 1.500 64.406 63.200 -0.490 0.000 1.046 144 S HN 0.710 nan 8.310 nan 0.000 0.506 145 S N 0.935 116.107 115.700 -0.880 0.000 2.588 145 S HA 0.748 5.217 4.470 -0.000 0.000 0.269 145 S C -1.474 173.067 174.600 -0.098 0.000 1.157 145 S CA -1.077 56.715 58.200 -0.681 0.000 0.824 145 S CB 0.580 63.573 63.200 -0.344 0.000 1.126 145 S HN 0.667 nan 8.310 nan 0.000 0.464 146 L N -0.350 120.966 121.223 0.155 0.000 2.354 146 L HA 1.035 5.375 4.340 -0.000 0.000 0.269 146 L C -0.348 176.591 176.870 0.115 0.000 1.005 146 L CA -0.519 54.490 54.840 0.281 0.000 0.819 146 L CB 1.845 44.168 42.059 0.439 0.000 1.311 146 L HN 1.072 nan 8.230 nan 0.000 0.423 147 S N -0.588 115.167 115.700 0.091 0.000 2.596 147 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 147 S C 0.404 175.028 174.600 0.039 0.000 1.155 147 S CA -0.286 57.938 58.200 0.040 0.000 0.827 147 S CB 1.089 64.294 63.200 0.008 0.000 1.130 147 S HN 2.216 nan 8.310 nan 0.000 0.467 148 G N -0.184 108.627 108.800 0.018 0.000 2.179 148 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 148 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 148 G C -0.218 174.688 174.900 0.009 0.000 1.010 148 G CA 0.353 45.459 45.100 0.010 0.000 0.736 148 G HN 1.394 nan 8.290 nan 0.000 0.513 149 L N 2.219 123.447 121.223 0.007 0.000 2.334 149 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 149 L C 0.421 177.253 176.870 -0.064 0.000 1.108 149 L CA -0.153 54.679 54.840 -0.014 0.000 0.875 149 L CB 0.441 42.497 42.059 -0.005 0.000 1.246 149 L HN 0.070 nan 8.230 nan 0.000 0.439 150 T N 5.482 119.999 114.554 -0.061 0.000 2.744 150 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 150 T C -0.255 174.373 174.700 -0.119 0.000 0.957 150 T CA -0.250 61.802 62.100 -0.080 0.000 1.002 150 T CB 0.828 69.674 68.868 -0.037 0.000 0.919 150 T HN 0.513 nan 8.240 nan 0.000 0.468 151 V N 2.412 122.201 119.914 -0.208 0.000 3.040 151 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 151 V C -1.035 174.960 176.094 -0.166 0.000 1.115 151 V CA -1.215 60.916 62.300 -0.282 0.000 0.998 151 V CB 2.151 33.555 31.823 -0.699 0.000 1.042 151 V HN 0.799 nan 8.190 nan 0.000 0.433 152 L N 2.162 123.392 121.223 0.012 0.000 2.482 152 L HA 0.734 5.074 4.340 -0.000 0.000 0.263 152 L C -0.934 176.079 176.870 0.239 0.000 0.957 152 L CA -0.525 54.384 54.840 0.115 0.000 0.836 152 L CB 2.084 44.098 42.059 -0.074 0.000 1.324 152 L HN 1.061 nan 8.230 nan 0.000 0.406 153 K N 1.288 121.800 120.400 0.187 0.000 2.316 153 K HA 0.530 4.849 4.320 -0.000 0.000 0.251 153 K C -0.159 176.372 176.600 -0.116 0.000 0.934 153 K CA -0.287 55.986 56.287 -0.024 0.000 0.802 153 K CB 1.977 34.323 32.500 -0.257 0.000 1.171 153 K HN 0.530 nan 8.250 nan 0.000 0.426 154 S N 0.605 116.234 115.700 -0.119 0.000 2.524 154 S HA 0.027 4.497 4.470 -0.000 0.000 0.216 154 S C 0.667 175.201 174.600 -0.111 0.000 0.987 154 S CA 0.284 58.391 58.200 -0.154 0.000 0.909 154 S CB 0.106 63.234 63.200 -0.120 0.000 0.781 154 S HN 0.789 nan 8.310 nan 0.000 0.521 155 T N 0.384 114.888 114.554 -0.083 0.000 2.665 155 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 155 T C -1.456 173.212 174.700 -0.054 0.000 1.334 155 T CA -0.351 61.727 62.100 -0.038 0.000 1.011 155 T CB 0.494 69.358 68.868 -0.005 0.000 1.573 155 T HN 0.028 nan 8.240 nan 0.000 0.492 156 N N 0.164 118.856 118.700 -0.013 0.000 2.780 156 N HA -0.116 4.624 4.740 -0.000 0.000 0.248 156 N C -1.065 174.416 175.510 -0.049 0.000 1.102 156 N CA 1.388 54.424 53.050 -0.023 0.000 0.697 156 N CB -1.236 37.215 38.487 -0.060 0.000 1.028 156 N HN 0.637 nan 8.380 nan 0.000 0.554 157 S N -0.525 115.171 115.700 -0.007 0.000 2.538 157 S HA 0.722 5.192 4.470 -0.000 0.000 0.288 157 S C -1.022 173.631 174.600 0.088 0.000 1.108 157 S CA -0.538 57.665 58.200 0.004 0.000 0.971 157 S CB 1.402 64.582 63.200 -0.034 0.000 1.041 157 S HN 0.203 nan 8.310 nan 0.000 0.483 158 Q N 1.828 121.692 119.800 0.107 0.000 2.456 158 Q HA 0.627 4.967 4.340 -0.000 0.000 0.284 158 Q C -1.952 174.161 176.000 0.188 0.000 1.061 158 Q CA -0.806 55.097 55.803 0.167 0.000 0.799 158 Q CB 2.478 31.361 28.738 0.242 0.000 1.445 158 Q HN 0.613 nan 8.270 nan 0.000 0.411 159 F N 2.929 122.854 119.950 -0.041 0.000 3.287 159 F HA 0.441 4.968 4.527 0.000 0.000 0.379 159 F C -2.053 173.761 175.800 0.022 0.000 1.268 159 F CA -0.427 57.525 58.000 -0.081 0.000 1.220 159 F CB 0.908 39.891 39.000 -0.028 0.000 1.687 159 F HN 0.598 nan 8.300 nan 0.000 0.648 160 W N 3.106 124.117 121.300 -0.481 0.000 3.062 160 W HA 0.651 5.311 4.660 -0.001 0.000 0.336 160 W C 0.334 176.537 176.519 -0.527 0.000 1.224 160 W CA -1.438 55.531 57.345 -0.628 0.000 1.159 160 W CB 1.152 30.056 29.460 -0.928 0.000 1.454 160 W HN 1.150 nan 8.180 nan 0.000 0.569 161 G N 0.851 109.459 108.800 -0.320 0.000 2.157 161 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 161 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 161 G C -0.318 174.363 174.900 -0.364 0.000 0.979 161 G CA 0.148 45.096 45.100 -0.254 0.000 0.650 161 G HN 0.884 nan 8.290 nan 0.000 0.529 162 F N -0.307 119.408 119.950 -0.392 0.000 2.406 162 F HA 0.734 5.261 4.527 0.000 0.000 0.327 162 F C 0.893 176.618 175.800 -0.124 0.000 1.153 162 F CA -1.663 56.159 58.000 -0.296 0.000 1.218 162 F CB 0.517 39.276 39.000 -0.402 0.000 1.215 162 F HN 0.149 nan 8.300 nan 0.000 0.570 163 L N 2.686 123.999 121.223 0.151 0.000 2.525 163 L HA 0.210 4.550 4.340 -0.000 0.000 0.278 163 L C -0.384 176.576 176.870 0.151 0.000 1.218 163 L CA 0.240 55.140 54.840 0.100 0.000 0.878 163 L CB 0.200 42.325 42.059 0.111 0.000 1.127 163 L HN 0.754 nan 8.230 nan 0.000 0.492 164 R N 4.013 124.548 120.500 0.059 0.000 2.476 164 R HA 0.436 4.776 4.340 -0.000 0.000 0.305 164 R C -1.385 174.963 176.300 0.080 0.000 0.965 164 R CA -0.805 55.342 56.100 0.080 0.000 0.867 164 R CB 1.562 31.859 30.300 -0.004 0.000 1.176 164 R HN 0.748 nan 8.270 nan 0.000 0.447 165 D N 0.369 120.840 120.400 0.117 0.000 2.958 165 D HA -0.022 4.618 4.640 -0.000 0.000 0.306 165 D C 0.613 176.960 176.300 0.078 0.000 1.226 165 D CA -0.708 53.357 54.000 0.109 0.000 1.032 165 D CB 0.148 41.046 40.800 0.164 0.000 1.400 165 D HN 0.382 nan 8.370 nan 0.000 0.587 166 E N -0.538 119.669 120.200 0.012 0.000 2.516 166 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 166 E C 0.517 176.956 176.600 -0.267 0.000 1.069 166 E CA 0.821 57.130 56.400 -0.151 0.000 0.876 166 E CB -0.490 29.061 29.700 -0.248 0.000 0.843 166 E HN 0.572 nan 8.360 nan 0.000 0.530 167 Y N 1.098 121.421 120.300 0.038 0.000 2.462 167 Y HA 0.188 4.738 4.550 -0.000 0.000 0.261 167 Y C 0.689 176.618 175.900 0.048 0.000 1.146 167 Y CA 0.251 58.373 58.100 0.038 0.000 1.283 167 Y CB 0.788 39.270 38.460 0.036 0.000 1.090 167 Y HN -0.151 nan 8.280 nan 0.000 0.526 168 T N 0.240 114.894 114.554 0.168 0.000 2.744 168 T HA 0.217 4.567 4.350 -0.000 0.000 0.291 168 T C 1.068 175.837 174.700 0.116 0.000 0.957 168 T CA 0.091 62.288 62.100 0.163 0.000 1.002 168 T CB 1.170 70.160 68.868 0.204 0.000 0.919 168 T HN 0.361 nan 8.240 nan 0.000 0.468 169 T N 0.687 115.304 114.554 0.104 0.000 2.954 169 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 169 T C 0.615 175.366 174.700 0.085 0.000 0.983 169 T CA -0.452 61.692 62.100 0.072 0.000 0.941 169 T CB -0.125 68.763 68.868 0.033 0.000 1.141 169 T HN 0.316 nan 8.240 nan 0.000 0.500 170 L N 3.260 124.546 121.223 0.106 0.000 2.540 170 L HA 0.274 4.614 4.340 -0.000 0.000 0.276 170 L C -0.047 176.973 176.870 0.250 0.000 1.212 170 L CA 0.125 55.030 54.840 0.109 0.000 0.893 170 L CB 0.125 42.190 42.059 0.010 0.000 1.138 170 L HN 0.112 nan 8.230 nan 0.000 0.491 171 K N 5.000 125.507 120.400 0.179 0.000 2.218 171 K HA 0.213 4.533 4.320 -0.000 0.000 0.276 171 K C -0.220 176.541 176.600 0.269 0.000 1.022 171 K CA -0.518 55.888 56.287 0.199 0.000 0.946 171 K CB 0.605 33.187 32.500 0.136 0.000 1.000 171 K HN 0.613 nan 8.250 nan 0.000 0.468 172 E N 1.082 121.393 120.200 0.185 0.000 2.415 172 E HA -0.021 4.329 4.350 -0.000 0.000 0.262 172 E C -0.165 176.403 176.600 -0.053 0.000 1.038 172 E CA 0.458 56.864 56.400 0.009 0.000 0.921 172 E CB 0.821 30.342 29.700 -0.298 0.000 0.950 172 E HN 0.364 nan 8.360 nan 0.000 0.438 173 T N 1.706 116.154 114.554 -0.177 0.000 2.933 173 T HA 0.264 4.614 4.350 -0.000 0.000 0.305 173 T C -0.708 173.924 174.700 -0.114 0.000 1.092 173 T CA -0.670 61.442 62.100 0.019 0.000 1.008 173 T CB 0.615 69.594 68.868 0.185 0.000 1.102 173 T HN 0.568 nan 8.240 nan 0.000 0.469 174 W N 2.084 123.502 121.300 0.197 0.000 3.132 174 W HA 0.299 4.958 4.660 -0.000 0.000 0.364 174 W C 0.051 176.663 176.519 0.154 0.000 1.129 174 W CA -0.356 57.099 57.345 0.183 0.000 1.815 174 W CB 0.611 30.085 29.460 0.023 0.000 1.099 174 W HN 0.577 nan 8.180 nan 0.000 0.605 175 D N 0.899 121.488 120.400 0.315 0.000 2.452 175 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 175 D C -0.541 175.876 176.300 0.196 0.000 1.366 175 D CA -0.042 54.091 54.000 0.221 0.000 0.986 175 D CB 0.981 41.901 40.800 0.201 0.000 1.420 175 D HN 0.040 nan 8.370 nan 0.000 0.583 176 R N 1.992 122.579 120.500 0.145 0.000 2.817 176 R HA 0.682 5.022 4.340 -0.000 0.000 0.268 176 R C -0.644 175.671 176.300 0.025 0.000 1.027 176 R CA -0.953 55.226 56.100 0.131 0.000 0.928 176 R CB 0.934 31.333 30.300 0.165 0.000 1.228 176 R HN 0.136 nan 8.270 nan 0.000 0.469 177 I N 1.398 121.946 120.570 -0.036 0.000 2.519 177 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 177 I C -0.562 175.528 176.117 -0.046 0.000 1.047 177 I CA -0.732 60.476 61.300 -0.154 0.000 1.381 177 I CB 1.259 39.029 38.000 -0.383 0.000 1.417 177 I HN 0.393 nan 8.210 nan 0.000 0.540 178 L N 6.413 127.604 121.223 -0.053 0.000 2.376 178 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 178 L C -0.654 176.295 176.870 0.132 0.000 0.987 178 L CA 0.242 55.108 54.840 0.043 0.000 0.828 178 L CB 1.662 43.738 42.059 0.029 0.000 1.249 178 L HN 0.559 nan 8.230 nan 0.000 0.409 179 S N 3.162 118.925 115.700 0.105 0.000 2.541 179 S HA 0.896 5.366 4.470 -0.000 0.000 0.280 179 S C -0.870 173.754 174.600 0.039 0.000 1.112 179 S CA -0.120 58.131 58.200 0.085 0.000 0.925 179 S CB 1.551 64.793 63.200 0.071 0.000 1.067 179 S HN 0.925 nan 8.310 nan 0.000 0.479 180 T N 1.712 116.239 114.554 -0.044 0.000 2.769 180 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 180 T C -2.417 172.225 174.700 -0.097 0.000 1.400 180 T CA -0.625 61.435 62.100 -0.066 0.000 1.007 180 T CB 1.431 70.266 68.868 -0.055 0.000 1.392 180 T HN 0.595 nan 8.240 nan 0.000 0.500 181 D N 2.271 122.634 120.400 -0.063 0.000 2.414 181 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 181 D C -0.183 176.102 176.300 -0.026 0.000 1.070 181 D CA -0.158 53.812 54.000 -0.050 0.000 0.839 181 D CB 1.709 42.491 40.800 -0.030 0.000 1.079 181 D HN 0.316 nan 8.370 nan 0.000 0.521 182 V N 2.552 122.449 119.914 -0.028 0.000 2.470 182 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 182 V C 0.467 176.585 176.094 0.041 0.000 1.040 182 V CA 0.034 62.356 62.300 0.036 0.000 1.008 182 V CB 1.106 32.956 31.823 0.045 0.000 0.990 182 V HN 0.431 nan 8.190 nan 0.000 0.477 183 D N 4.412 124.839 120.400 0.046 0.000 2.454 183 D HA 0.582 5.222 4.640 -0.000 0.000 0.247 183 D C -0.442 175.799 176.300 -0.098 0.000 1.129 183 D CA -0.172 53.824 54.000 -0.006 0.000 0.877 183 D CB 1.681 42.476 40.800 -0.008 0.000 1.082 183 D HN 0.665 nan 8.370 nan 0.000 0.537 184 A N 2.960 125.681 122.820 -0.165 0.000 2.318 184 A HA 0.674 4.994 4.320 -0.000 0.000 0.317 184 A C -0.276 177.213 177.584 -0.158 0.000 1.159 184 A CA -0.541 51.235 52.037 -0.435 0.000 0.799 184 A CB 1.341 19.998 19.000 -0.573 0.000 1.194 184 A HN 0.366 nan 8.150 nan 0.000 0.479 185 T N 2.594 117.033 114.554 -0.192 0.000 2.824 185 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 185 T C -0.912 173.773 174.700 -0.025 0.000 0.993 185 T CA -0.046 61.924 62.100 -0.217 0.000 0.967 185 T CB 0.532 69.283 68.868 -0.194 0.000 0.960 185 T HN 0.709 nan 8.240 nan 0.000 0.441 186 W N 2.545 123.766 121.300 -0.131 0.000 2.532 186 W HA 0.682 5.342 4.660 -0.000 0.000 0.321 186 W C -0.298 176.081 176.519 -0.232 0.000 1.037 186 W CA -1.039 56.172 57.345 -0.224 0.000 1.220 186 W CB 0.861 30.136 29.460 -0.310 0.000 1.361 186 W HN 0.369 nan 8.180 nan 0.000 0.468 187 Q N 3.479 123.212 119.800 -0.111 0.000 2.290 187 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 187 Q C -1.472 174.465 176.000 -0.105 0.000 0.941 187 Q CA -0.556 55.203 55.803 -0.074 0.000 0.912 187 Q CB 0.963 29.683 28.738 -0.029 0.000 1.244 187 Q HN 0.782 nan 8.270 nan 0.000 0.441 188 W N 3.051 124.375 121.300 0.041 0.000 2.303 188 W HA 0.313 4.973 4.660 0.000 0.000 0.334 188 W C 0.637 177.041 176.519 -0.192 0.000 1.197 188 W CA -0.374 56.966 57.345 -0.008 0.000 1.262 188 W CB 0.643 30.169 29.460 0.110 0.000 1.153 188 W HN 0.485 nan 8.180 nan 0.000 0.596 189 K N 3.346 123.730 120.400 -0.027 0.000 2.561 189 K HA -0.170 4.149 4.320 -0.000 0.000 0.280 189 K C 0.628 176.966 176.600 -0.436 0.000 0.975 189 K CA -0.174 56.001 56.287 -0.188 0.000 1.024 189 K CB 0.298 32.702 32.500 -0.160 0.000 0.883 189 K HN 0.617 nan 8.250 nan 0.000 0.496 190 N N 2.827 121.374 118.700 -0.254 0.000 2.294 190 N HA -0.091 4.649 4.740 -0.000 0.000 0.248 190 N C -1.159 174.148 175.510 -0.338 0.000 1.242 190 N CA 0.467 53.386 53.050 -0.219 0.000 0.848 190 N CB 0.206 38.654 38.487 -0.065 0.000 1.084 190 N HN 0.253 nan 8.380 nan 0.000 0.457 191 F N 0.439 120.450 119.950 0.102 0.000 2.480 191 F HA 0.194 4.721 4.527 0.000 0.000 0.329 191 F C 1.687 177.528 175.800 0.068 0.000 1.091 191 F CA -0.824 57.236 58.000 0.101 0.000 0.972 191 F CB 1.736 40.800 39.000 0.106 0.000 1.150 191 F HN 0.523 nan 8.300 nan 0.000 0.467 192 S N 0.256 116.116 115.700 0.267 0.000 2.453 192 S HA 0.444 4.914 4.470 -0.000 0.000 0.231 192 S C 0.784 175.454 174.600 0.118 0.000 1.005 192 S CA 0.566 58.854 58.200 0.147 0.000 0.949 192 S CB -0.323 62.944 63.200 0.113 0.000 0.774 192 S HN 1.082 nan 8.310 nan 0.000 0.510 193 G N 0.037 108.917 108.800 0.133 0.000 2.323 193 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 193 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 193 G C -0.292 174.625 174.900 0.029 0.000 1.278 193 G CA -0.281 44.861 45.100 0.069 0.000 0.860 193 G HN 0.119 nan 8.290 nan 0.000 0.504 194 L N 0.488 121.704 121.223 -0.011 0.000 2.083 194 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 194 L C 2.935 179.765 176.870 -0.068 0.000 1.083 194 L CA 2.890 57.698 54.840 -0.052 0.000 0.752 194 L CB -0.531 41.496 42.059 -0.053 0.000 0.899 194 L HN 0.766 nan 8.230 nan 0.000 0.433 195 Q N -0.743 119.029 119.800 -0.046 0.000 2.061 195 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 195 Q C 2.206 178.152 176.000 -0.090 0.000 0.984 195 Q CA 2.165 57.933 55.803 -0.059 0.000 0.846 195 Q CB -0.141 28.575 28.738 -0.036 0.000 0.902 195 Q HN 0.630 nan 8.270 nan 0.000 0.421 196 E N -0.795 119.373 120.200 -0.053 0.000 2.106 196 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 196 E C 1.982 178.439 176.600 -0.239 0.000 0.984 196 E CA 1.186 57.551 56.400 -0.057 0.000 0.806 196 E CB 0.189 29.989 29.700 0.167 0.000 0.750 196 E HN 0.258 nan 8.360 nan 0.000 0.458 197 V N 1.098 120.818 119.914 -0.323 0.000 2.295 197 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 197 V C 2.369 178.335 176.094 -0.212 0.000 1.049 197 V CA 2.076 64.088 62.300 -0.480 0.000 1.024 197 V CB -0.541 31.067 31.823 -0.358 0.000 0.648 197 V HN 0.249 nan 8.190 nan 0.000 0.447 198 R N 0.963 121.370 120.500 -0.154 0.000 2.105 198 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 198 R C 2.540 178.752 176.300 -0.146 0.000 1.135 198 R CA 1.712 57.748 56.100 -0.106 0.000 0.967 198 R CB -0.596 29.650 30.300 -0.090 0.000 0.861 198 R HN 0.719 nan 8.270 nan 0.000 0.442 199 S N 0.014 115.569 115.700 -0.240 0.000 2.447 199 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 199 S C 1.305 175.670 174.600 -0.391 0.000 1.006 199 S CA 0.847 58.856 58.200 -0.319 0.000 0.957 199 S CB -0.163 62.797 63.200 -0.400 0.000 0.773 199 S HN 0.391 nan 8.310 nan 0.000 0.507 200 H N 0.193 119.131 119.070 -0.220 0.000 2.549 200 H HA 0.396 4.952 4.556 -0.000 0.000 0.279 200 H C 1.850 176.897 175.328 -0.469 0.000 1.018 200 H CA 0.063 55.904 56.048 -0.345 0.000 1.175 200 H CB 0.021 29.482 29.762 -0.502 0.000 1.485 200 H HN 0.254 nan 8.280 nan 0.000 0.543 201 V N 2.038 121.877 119.914 -0.124 0.000 2.317 201 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 201 V C -0.377 175.719 176.094 0.003 0.000 1.065 201 V CA 2.123 64.452 62.300 0.048 0.000 1.049 201 V CB -1.104 30.761 31.823 0.070 0.000 0.651 201 V HN 0.359 nan 8.190 nan 0.000 0.450 202 P HA -0.168 nan 4.420 nan 0.000 0.216 202 P C 1.478 178.779 177.300 0.001 0.000 1.150 202 P CA 1.409 64.513 63.100 0.007 0.000 0.837 202 P CB -0.106 31.596 31.700 0.003 0.000 0.786 203 K N -2.000 118.326 120.400 -0.124 0.000 2.362 203 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 203 K C 1.638 178.278 176.600 0.066 0.000 1.046 203 K CA 0.955 57.208 56.287 -0.056 0.000 0.952 203 K CB -0.473 31.969 32.500 -0.097 0.000 0.753 203 K HN 0.152 nan 8.250 nan 0.000 0.466 204 F N 1.692 121.732 119.950 0.151 0.000 2.098 204 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 204 F C 1.965 177.982 175.800 0.361 0.000 1.107 204 F CA 1.119 59.267 58.000 0.248 0.000 1.234 204 F CB -0.595 38.422 39.000 0.028 0.000 1.002 204 F HN -0.036 nan 8.300 nan 0.000 0.472 205 D N 0.052 120.700 120.400 0.413 0.000 2.178 205 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 205 D C 2.271 178.809 176.300 0.397 0.000 0.980 205 D CA 1.351 55.575 54.000 0.373 0.000 0.842 205 D CB -0.501 40.441 40.800 0.237 0.000 0.948 205 D HN 0.219 nan 8.370 nan 0.000 0.472 206 A N -0.160 122.827 122.820 0.278 0.000 1.968 206 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 206 A C 2.288 179.957 177.584 0.143 0.000 1.169 206 A CA 1.600 53.747 52.037 0.184 0.000 0.638 206 A CB -0.533 18.539 19.000 0.119 0.000 0.812 206 A HN 0.189 nan 8.150 nan 0.000 0.446 207 T N -1.818 112.870 114.554 0.223 0.000 2.942 207 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 207 T C 1.453 176.064 174.700 -0.149 0.000 1.062 207 T CA 1.114 63.234 62.100 0.033 0.000 1.139 207 T CB -0.288 68.688 68.868 0.179 0.000 0.883 207 T HN 0.750 nan 8.240 nan 0.000 0.468 208 W N 2.487 123.822 121.300 0.058 0.000 2.355 208 W HA -0.074 4.586 4.660 0.000 0.000 0.309 208 W C 2.475 178.959 176.519 -0.059 0.000 1.206 208 W CA 1.221 58.617 57.345 0.086 0.000 1.284 208 W CB -0.577 29.116 29.460 0.388 0.000 1.145 208 W HN 0.215 nan 8.180 nan 0.000 0.502 209 A N -0.108 122.683 122.820 -0.048 0.000 1.883 209 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 209 A C 1.940 179.302 177.584 -0.371 0.000 1.186 209 A CA 2.591 54.436 52.037 -0.319 0.000 0.624 209 A CB -1.455 17.547 19.000 0.003 0.000 0.822 209 A HN 0.336 nan 8.150 nan 0.000 0.444 210 T N 0.032 114.423 114.554 -0.271 0.000 2.746 210 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 210 T C 2.230 176.716 174.700 -0.357 0.000 1.039 210 T CA 1.605 63.544 62.100 -0.267 0.000 1.142 210 T CB -0.450 68.281 68.868 -0.227 0.000 0.866 210 T HN 0.609 nan 8.240 nan 0.000 0.444 211 A N 1.508 123.999 122.820 -0.548 0.000 1.883 211 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 211 A C 2.289 179.641 177.584 -0.387 0.000 1.186 211 A CA 1.878 53.567 52.037 -0.581 0.000 0.624 211 A CB -0.582 17.714 19.000 -1.173 0.000 0.822 211 A HN 0.412 nan 8.150 nan 0.000 0.444 212 R N -0.295 119.897 120.500 -0.513 0.000 2.073 212 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 212 R C 2.323 178.470 176.300 -0.255 0.000 1.134 212 R CA 1.739 57.596 56.100 -0.405 0.000 0.952 212 R CB -0.298 29.592 30.300 -0.683 0.000 0.850 212 R HN 0.772 nan 8.270 nan 0.000 0.433 213 E N -0.091 119.951 120.200 -0.263 0.000 2.051 213 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 213 E C 1.786 178.320 176.600 -0.109 0.000 0.991 213 E CA 1.699 58.002 56.400 -0.162 0.000 0.799 213 E CB 0.021 29.631 29.700 -0.150 0.000 0.748 213 E HN 0.220 nan 8.360 nan 0.000 0.449 214 V N 1.051 120.891 119.914 -0.122 0.000 2.427 214 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 214 V C 2.436 178.508 176.094 -0.037 0.000 1.051 214 V CA 2.070 64.323 62.300 -0.079 0.000 1.048 214 V CB -0.698 31.067 31.823 -0.096 0.000 0.666 214 V HN 0.389 nan 8.190 nan 0.000 0.456 215 T N 0.493 115.033 114.554 -0.023 0.000 2.708 215 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 215 T C 1.870 176.596 174.700 0.042 0.000 1.037 215 T CA 1.669 63.791 62.100 0.038 0.000 1.146 215 T CB -0.272 68.642 68.868 0.078 0.000 0.865 215 T HN 0.295 nan 8.240 nan 0.000 0.435 216 L N 0.526 121.753 121.223 0.007 0.000 2.027 216 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 216 L C 2.677 179.599 176.870 0.086 0.000 1.074 216 L CA 1.359 56.224 54.840 0.043 0.000 0.745 216 L CB -0.464 41.590 42.059 -0.007 0.000 0.898 216 L HN 0.216 nan 8.230 nan 0.000 0.433 217 K N -0.132 120.287 120.400 0.031 0.000 2.026 217 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 217 K C 1.990 178.605 176.600 0.025 0.000 1.048 217 K CA 1.951 58.250 56.287 0.020 0.000 0.929 217 K CB -0.069 32.425 32.500 -0.010 0.000 0.713 217 K HN 0.177 nan 8.250 nan 0.000 0.439 218 T N 0.694 115.262 114.554 0.024 0.000 2.746 218 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 218 T C 1.405 176.122 174.700 0.028 0.000 1.039 218 T CA 1.390 63.495 62.100 0.009 0.000 1.142 218 T CB -0.406 68.453 68.868 -0.014 0.000 0.866 218 T HN 0.297 nan 8.240 nan 0.000 0.444 219 F N 2.216 122.131 119.950 -0.058 0.000 2.102 219 F HA -0.014 4.513 4.527 0.000 0.000 0.298 219 F C 2.439 178.215 175.800 -0.039 0.000 1.105 219 F CA 1.103 59.072 58.000 -0.052 0.000 1.239 219 F CB -0.564 38.409 39.000 -0.046 0.000 0.991 219 F HN 0.141 nan 8.300 nan 0.000 0.474 220 A N -0.384 122.444 122.820 0.015 0.000 1.929 220 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 220 A C 2.072 179.592 177.584 -0.107 0.000 1.176 220 A CA 1.683 53.684 52.037 -0.060 0.000 0.628 220 A CB -0.587 18.444 19.000 0.051 0.000 0.816 220 A HN 0.552 nan 8.150 nan 0.000 0.444 221 E N -0.620 119.537 120.200 -0.071 0.000 2.364 221 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 221 E C -0.363 176.196 176.600 -0.069 0.000 0.990 221 E CA -0.099 56.266 56.400 -0.058 0.000 0.886 221 E CB 0.114 29.796 29.700 -0.030 0.000 0.866 221 E HN 0.493 nan 8.360 nan 0.000 0.493 222 D N 1.617 121.963 120.400 -0.090 0.000 2.371 222 D HA -0.037 4.603 4.640 -0.000 0.000 0.256 222 D C -0.184 176.062 176.300 -0.090 0.000 1.193 222 D CA -0.022 53.933 54.000 -0.075 0.000 0.881 222 D CB 0.372 41.130 40.800 -0.069 0.000 1.143 222 D HN -0.160 nan 8.370 nan 0.000 0.473 223 N N 3.088 121.762 118.700 -0.042 0.000 2.671 223 N HA -0.054 4.685 4.740 -0.000 0.000 0.274 223 N C -0.817 174.689 175.510 -0.005 0.000 1.188 223 N CA -0.004 53.035 53.050 -0.018 0.000 1.065 223 N CB -0.190 38.312 38.487 0.024 0.000 1.415 223 N HN 0.241 nan 8.380 nan 0.000 0.511 224 S N 1.919 117.593 115.700 -0.043 0.000 2.525 224 S HA 0.194 4.664 4.470 -0.000 0.000 0.285 224 S C 1.296 175.893 174.600 -0.004 0.000 1.283 224 S CA -0.094 58.082 58.200 -0.039 0.000 1.072 224 S CB 0.521 63.675 63.200 -0.077 0.000 0.867 224 S HN 0.530 nan 8.310 nan 0.000 0.492 225 A N 4.058 126.865 122.820 -0.021 0.000 2.132 225 A HA 0.423 4.742 4.320 -0.000 0.000 0.213 225 A C 0.813 178.391 177.584 -0.010 0.000 1.154 225 A CA 0.666 52.661 52.037 -0.071 0.000 0.753 225 A CB -0.430 18.490 19.000 -0.134 0.000 0.826 225 A HN 1.660 nan 8.150 nan 0.000 0.469 226 S N -4.049 111.661 115.700 0.017 0.000 2.707 226 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 226 S C 0.354 174.932 174.600 -0.036 0.000 1.031 226 S CA -0.037 58.180 58.200 0.028 0.000 0.866 226 S CB 0.189 63.465 63.200 0.127 0.000 1.114 226 S HN 0.335 nan 8.310 nan 0.000 0.465 227 V N 1.649 121.513 119.914 -0.083 0.000 2.343 227 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 227 V C 2.754 178.827 176.094 -0.035 0.000 1.051 227 V CA 2.568 64.835 62.300 -0.055 0.000 1.036 227 V CB -1.347 30.431 31.823 -0.074 0.000 0.654 227 V HN 0.860 nan 8.190 nan 0.000 0.451 228 Q N 0.548 120.331 119.800 -0.029 0.000 2.062 228 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 228 Q C 2.370 178.374 176.000 0.008 0.000 0.996 228 Q CA 2.470 58.271 55.803 -0.004 0.000 0.859 228 Q CB -0.824 27.913 28.738 -0.000 0.000 0.920 228 Q HN 0.651 nan 8.270 nan 0.000 0.415 229 A N -0.316 122.500 122.820 -0.006 0.000 1.877 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 229 A C 2.305 179.902 177.584 0.022 0.000 1.186 229 A CA 1.992 54.028 52.037 -0.002 0.000 0.620 229 A CB -1.015 17.968 19.000 -0.028 0.000 0.822 229 A HN 0.410 nan 8.150 nan 0.000 0.443 230 T N 0.781 115.327 114.554 -0.013 0.000 2.821 230 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 230 T C 1.983 176.634 174.700 -0.081 0.000 1.046 230 T CA 1.834 63.914 62.100 -0.033 0.000 1.139 230 T CB -0.398 68.450 68.868 -0.035 0.000 0.871 230 T HN 0.724 nan 8.240 nan 0.000 0.454 231 M N -0.406 119.127 119.600 -0.111 0.000 2.254 231 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 231 M C 2.237 178.401 176.300 -0.227 0.000 1.066 231 M CA 1.480 56.595 55.300 -0.309 0.000 1.123 231 M CB -0.852 31.588 32.600 -0.266 0.000 1.388 231 M HN 0.168 nan 8.290 nan 0.000 0.425 232 Y N 2.112 122.327 120.300 -0.143 0.000 2.165 232 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 232 Y C 2.105 177.958 175.900 -0.079 0.000 1.155 232 Y CA 1.961 60.014 58.100 -0.077 0.000 1.164 232 Y CB -0.160 38.274 38.460 -0.044 0.000 0.978 232 Y HN 0.212 nan 8.280 nan 0.000 0.513 233 K N -0.400 120.009 120.400 0.015 0.000 2.147 233 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 233 K C 2.014 178.538 176.600 -0.127 0.000 1.049 233 K CA 1.877 58.139 56.287 -0.043 0.000 0.936 233 K CB -0.222 32.279 32.500 0.002 0.000 0.722 233 K HN 0.441 nan 8.250 nan 0.000 0.446 234 M N 0.220 119.713 119.600 -0.179 0.000 2.099 234 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 234 M C 2.490 178.740 176.300 -0.083 0.000 1.067 234 M CA 1.629 56.832 55.300 -0.161 0.000 1.124 234 M CB -0.361 32.037 32.600 -0.337 0.000 1.353 234 M HN 0.178 nan 8.290 nan 0.000 0.410 235 A N 0.053 122.813 122.820 -0.100 0.000 1.902 235 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 235 A C 1.973 179.450 177.584 -0.178 0.000 1.181 235 A CA 1.622 53.648 52.037 -0.019 0.000 0.623 235 A CB -0.731 18.264 19.000 -0.009 0.000 0.818 235 A HN 0.501 nan 8.150 nan 0.000 0.443 236 E N -0.451 119.549 120.200 -0.333 0.000 2.048 236 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 236 E C 2.331 178.835 176.600 -0.161 0.000 1.021 236 E CA 1.960 58.179 56.400 -0.301 0.000 0.825 236 E CB -0.211 29.314 29.700 -0.291 0.000 0.756 236 E HN 0.765 nan 8.360 nan 0.000 0.454 237 Q N 0.054 119.778 119.800 -0.127 0.000 2.084 237 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 237 Q C 2.323 178.259 176.000 -0.108 0.000 0.978 237 Q CA 1.214 56.959 55.803 -0.097 0.000 0.844 237 Q CB -0.120 28.569 28.738 -0.083 0.000 0.898 237 Q HN 0.344 nan 8.270 nan 0.000 0.426 238 I N 0.527 121.027 120.570 -0.117 0.000 2.208 238 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 238 I C 2.106 178.129 176.117 -0.157 0.000 1.097 238 I CA 1.087 62.292 61.300 -0.157 0.000 1.363 238 I CB -0.245 37.655 38.000 -0.167 0.000 1.051 238 I HN 0.217 nan 8.210 nan 0.000 0.413 239 L N 0.410 121.555 121.223 -0.130 0.000 2.131 239 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 239 L C 2.600 179.410 176.870 -0.099 0.000 1.092 239 L CA 1.151 55.921 54.840 -0.118 0.000 0.759 239 L CB -0.511 41.486 42.059 -0.104 0.000 0.903 239 L HN 0.264 nan 8.230 nan 0.000 0.435 240 A N -0.338 122.427 122.820 -0.091 0.000 2.169 240 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 240 A C 2.091 179.635 177.584 -0.068 0.000 1.153 240 A CA 0.593 52.589 52.037 -0.069 0.000 0.756 240 A CB -0.184 18.780 19.000 -0.060 0.000 0.813 240 A HN 0.342 nan 8.150 nan 0.000 0.471 241 R N -1.587 118.859 120.500 -0.089 0.000 2.397 241 R HA 0.192 4.532 4.340 -0.000 0.000 0.241 241 R C -0.060 176.190 176.300 -0.083 0.000 0.914 241 R CA 0.195 56.246 56.100 -0.082 0.000 1.071 241 R CB 0.482 30.724 30.300 -0.096 0.000 1.116 241 R HN 0.315 nan 8.270 nan 0.000 0.524 242 Q N 0.540 120.278 119.800 -0.102 0.000 2.526 242 Q HA 0.087 4.427 4.340 -0.000 0.000 0.238 242 Q C -0.287 175.657 176.000 -0.094 0.000 0.866 242 Q CA -0.185 55.561 55.803 -0.095 0.000 0.801 242 Q CB 1.400 30.046 28.738 -0.154 0.000 1.380 242 Q HN 0.072 nan 8.270 nan 0.000 0.446 243 Q N 3.743 123.517 119.800 -0.044 0.000 2.291 243 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 243 Q C 0.408 176.391 176.000 -0.029 0.000 0.970 243 Q CA 1.096 56.879 55.803 -0.033 0.000 0.876 243 Q CB 0.231 28.965 28.738 -0.006 0.000 0.935 243 Q HN 0.819 nan 8.270 nan 0.000 0.455 244 L N 0.855 122.076 121.223 -0.004 0.000 2.552 244 L HA 0.049 4.389 4.340 -0.000 0.000 0.227 244 L C 0.132 176.989 176.870 -0.021 0.000 1.146 244 L CA -0.352 54.520 54.840 0.053 0.000 0.858 244 L CB 0.162 42.344 42.059 0.205 0.000 0.969 244 L HN 0.221 nan 8.230 nan 0.000 0.451 245 I N 0.154 120.608 120.570 -0.193 0.000 2.441 245 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 245 I C 1.297 177.329 176.117 -0.141 0.000 1.049 245 I CA 0.339 61.471 61.300 -0.281 0.000 1.381 245 I CB 1.127 38.920 38.000 -0.345 0.000 1.409 245 I HN 0.184 nan 8.210 nan 0.000 0.523 246 E N 3.117 123.251 120.200 -0.110 0.000 2.132 246 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 246 E C 0.210 176.778 176.600 -0.054 0.000 0.951 246 E CA 0.732 57.093 56.400 -0.065 0.000 0.843 246 E CB 0.391 30.064 29.700 -0.045 0.000 0.807 246 E HN 0.778 nan 8.360 nan 0.000 0.467 247 T N -1.457 113.065 114.554 -0.054 0.000 2.901 247 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 247 T C -0.592 174.095 174.700 -0.022 0.000 1.084 247 T CA -0.881 61.201 62.100 -0.031 0.000 1.008 247 T CB 2.312 71.172 68.868 -0.014 0.000 1.170 247 T HN -0.153 nan 8.240 nan 0.000 0.509 248 V N 1.381 121.296 119.914 0.002 0.000 2.577 248 V HA 0.518 4.638 4.120 -0.000 0.000 0.303 248 V C -0.634 175.488 176.094 0.046 0.000 1.042 248 V CA -0.758 61.562 62.300 0.032 0.000 0.872 248 V CB 1.647 33.499 31.823 0.049 0.000 0.998 248 V HN 1.000 nan 8.190 nan 0.000 0.423 249 E N 3.479 123.677 120.200 -0.003 0.000 2.187 249 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 249 E C -1.802 174.754 176.600 -0.073 0.000 0.896 249 E CA -0.603 55.802 56.400 0.009 0.000 0.766 249 E CB 2.480 32.167 29.700 -0.021 0.000 1.142 249 E HN 0.615 nan 8.360 nan 0.000 0.408 250 Y N 0.645 120.965 120.300 0.033 0.000 2.446 250 Y HA 0.365 4.915 4.550 0.000 0.000 0.345 250 Y C -0.099 175.813 175.900 0.020 0.000 0.984 250 Y CA -0.598 57.522 58.100 0.032 0.000 1.058 250 Y CB 2.449 40.928 38.460 0.032 0.000 1.220 250 Y HN 0.361 nan 8.280 nan 0.000 0.455 251 S N 4.844 120.638 115.700 0.157 0.000 2.756 251 S HA 0.663 5.133 4.470 -0.000 0.000 0.303 251 S C -1.712 172.942 174.600 0.089 0.000 1.135 251 S CA -0.532 57.723 58.200 0.091 0.000 1.066 251 S CB 0.009 63.231 63.200 0.037 0.000 1.008 251 S HN 0.617 nan 8.310 nan 0.000 0.482 252 L N 6.884 128.150 121.223 0.071 0.000 2.372 252 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 252 L C -2.299 174.568 176.870 -0.005 0.000 0.988 252 L CA -2.100 52.765 54.840 0.043 0.000 0.833 252 L CB 2.459 44.550 42.059 0.052 0.000 1.236 252 L HN 0.476 nan 8.230 nan 0.000 0.410 253 P HA 0.050 nan 4.420 nan 0.000 0.275 253 P C -0.989 176.247 177.300 -0.105 0.000 1.227 253 P CA -0.427 62.633 63.100 -0.066 0.000 0.781 253 P CB 1.115 32.776 31.700 -0.065 0.000 0.906 254 N N 2.774 121.362 118.700 -0.187 0.000 2.500 254 N HA 0.086 4.826 4.740 -0.000 0.000 0.236 254 N C -0.538 174.655 175.510 -0.528 0.000 1.022 254 N CA -0.176 52.700 53.050 -0.289 0.000 0.935 254 N CB -0.014 38.302 38.487 -0.284 0.000 1.147 254 N HN 0.180 nan 8.380 nan 0.000 0.512 255 K N 3.637 123.885 120.400 -0.254 0.000 2.183 255 K HA 0.134 4.454 4.320 -0.000 0.000 0.272 255 K C -0.274 176.290 176.600 -0.059 0.000 1.113 255 K CA -0.500 55.678 56.287 -0.182 0.000 0.949 255 K CB 0.257 32.745 32.500 -0.020 0.000 1.365 255 K HN 0.460 nan 8.250 nan 0.000 0.420 256 H N 1.907 120.985 119.070 0.013 0.000 2.815 256 H HA 0.007 4.563 4.556 -0.000 0.000 0.350 256 H C -0.512 174.800 175.328 -0.027 0.000 1.080 256 H CA 0.376 56.470 56.048 0.076 0.000 1.433 256 H CB 0.307 30.099 29.762 0.050 0.000 1.432 256 H HN 0.351 nan 8.280 nan 0.000 0.592 257 Y N 2.534 122.954 120.300 0.199 0.000 2.345 257 Y HA 0.161 4.711 4.550 -0.000 0.000 0.331 257 Y C -0.301 175.916 175.900 0.527 0.000 0.959 257 Y CA -0.662 57.566 58.100 0.213 0.000 1.204 257 Y CB 0.486 38.992 38.460 0.077 0.000 1.135 257 Y HN 0.375 nan 8.280 nan 0.000 0.477 258 F N 2.137 122.297 119.950 0.350 0.000 2.384 258 F HA 0.297 4.824 4.527 -0.000 0.000 0.338 258 F C 0.882 176.855 175.800 0.287 0.000 1.103 258 F CA -1.706 56.461 58.000 0.279 0.000 1.157 258 F CB 0.769 39.851 39.000 0.137 0.000 1.167 258 F HN 0.465 nan 8.300 nan 0.000 0.529 259 E N 2.704 123.087 120.200 0.304 0.000 2.408 259 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 259 E C -0.717 175.868 176.600 -0.025 0.000 1.110 259 E CA -0.067 56.262 56.400 -0.118 0.000 0.929 259 E CB 1.039 30.662 29.700 -0.128 0.000 0.971 259 E HN 0.368 nan 8.360 nan 0.000 0.438 260 I N 1.736 122.238 120.570 -0.114 0.000 2.411 260 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 260 I C -0.293 175.834 176.117 0.017 0.000 1.012 260 I CA -0.741 60.566 61.300 0.011 0.000 1.119 260 I CB 1.365 39.387 38.000 0.035 0.000 1.261 260 I HN 0.327 nan 8.210 nan 0.000 0.448 261 D N 7.313 127.764 120.400 0.085 0.000 2.338 261 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 261 D C 0.288 176.698 176.300 0.183 0.000 1.237 261 D CA 0.307 54.372 54.000 0.108 0.000 0.883 261 D CB 1.091 41.972 40.800 0.135 0.000 1.087 261 D HN 0.492 nan 8.370 nan 0.000 0.485 262 L N 2.958 124.181 121.223 -0.001 0.000 2.857 262 L HA 0.023 4.363 4.340 -0.000 0.000 0.249 262 L C 2.154 178.787 176.870 -0.395 0.000 1.172 262 L CA -0.135 54.536 54.840 -0.282 0.000 0.980 262 L CB 0.156 42.059 42.059 -0.260 0.000 1.299 262 L HN 0.316 nan 8.230 nan 0.000 0.535 263 S N 0.289 115.920 115.700 -0.116 0.000 2.419 263 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 263 S C 1.781 176.364 174.600 -0.028 0.000 1.016 263 S CA 0.648 58.813 58.200 -0.058 0.000 0.974 263 S CB -0.534 62.681 63.200 0.024 0.000 0.786 263 S HN 0.706 nan 8.310 nan 0.000 0.492 264 W N 1.680 123.008 121.300 0.047 0.000 2.387 264 W HA 0.056 4.716 4.660 -0.000 0.000 0.272 264 W C 0.665 177.228 176.519 0.073 0.000 1.224 264 W CA 0.651 58.026 57.345 0.049 0.000 1.210 264 W CB -1.119 28.372 29.460 0.051 0.000 1.125 264 W HN 0.475 nan 8.180 nan 0.000 0.572 265 H N 1.976 120.616 119.070 -0.718 0.000 2.690 265 H HA 0.242 4.798 4.556 -0.000 0.000 0.280 265 H C 0.510 175.640 175.328 -0.330 0.000 1.138 265 H CA -0.542 55.114 56.048 -0.654 0.000 1.241 265 H CB -0.090 28.976 29.762 -1.160 0.000 1.394 265 H HN -0.021 nan 8.280 nan 0.000 0.489 266 K N 3.622 123.746 120.400 -0.460 0.000 3.071 266 K HA -0.210 4.110 4.320 -0.000 0.000 0.265 266 K C 0.801 177.299 176.600 -0.169 0.000 1.060 266 K CA 0.678 56.774 56.287 -0.317 0.000 0.767 266 K CB -1.572 30.698 32.500 -0.384 0.000 1.241 266 K HN 1.112 nan 8.250 nan 0.000 0.486 267 G N 0.616 109.339 108.800 -0.128 0.000 2.283 267 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 267 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 267 G C 0.182 175.033 174.900 -0.082 0.000 1.029 267 G CA 0.480 45.532 45.100 -0.080 0.000 0.840 267 G HN 0.360 nan 8.290 nan 0.000 0.505 268 L N -0.057 121.097 121.223 -0.115 0.000 2.499 268 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 268 L C 0.449 177.272 176.870 -0.078 0.000 1.195 268 L CA -0.010 54.773 54.840 -0.095 0.000 0.882 268 L CB 0.675 42.662 42.059 -0.120 0.000 1.133 268 L HN 0.154 nan 8.230 nan 0.000 0.483 269 Q N 3.723 123.492 119.800 -0.052 0.000 2.398 269 Q HA 0.179 4.519 4.340 -0.000 0.000 0.251 269 Q C -0.351 175.626 176.000 -0.038 0.000 0.999 269 Q CA 0.040 55.821 55.803 -0.037 0.000 0.874 269 Q CB 1.056 29.781 28.738 -0.022 0.000 1.215 269 Q HN 0.446 nan 8.270 nan 0.000 0.470 270 N N 0.949 119.620 118.700 -0.049 0.000 2.307 270 N HA 0.029 4.769 4.740 -0.000 0.000 0.248 270 N C -1.119 174.333 175.510 -0.098 0.000 1.322 270 N CA 0.063 53.070 53.050 -0.071 0.000 0.861 270 N CB 0.846 39.281 38.487 -0.088 0.000 1.303 270 N HN 0.453 nan 8.380 nan 0.000 0.498 271 T N -4.046 110.477 114.554 -0.052 0.000 2.930 271 T HA 0.777 5.127 4.350 -0.000 0.000 0.290 271 T C 0.980 175.685 174.700 0.008 0.000 1.052 271 T CA -0.103 61.974 62.100 -0.038 0.000 1.017 271 T CB 1.647 70.510 68.868 -0.010 0.000 1.137 271 T HN 0.217 nan 8.240 nan 0.000 0.511 272 G N 2.114 110.940 108.800 0.043 0.000 2.611 272 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 272 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 272 G C 0.658 175.609 174.900 0.085 0.000 1.233 272 G CA 0.686 45.833 45.100 0.078 0.000 0.993 272 G HN 0.909 nan 8.290 nan 0.000 0.553 273 K N 1.278 121.717 120.400 0.066 0.000 2.362 273 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 273 K C 2.003 178.637 176.600 0.058 0.000 1.046 273 K CA 1.564 57.889 56.287 0.065 0.000 0.952 273 K CB -0.316 32.209 32.500 0.042 0.000 0.753 273 K HN 0.523 nan 8.250 nan 0.000 0.466 274 N N 0.076 118.801 118.700 0.040 0.000 2.280 274 N HA 0.113 4.853 4.740 -0.000 0.000 0.192 274 N C -0.517 175.006 175.510 0.022 0.000 1.109 274 N CA -0.110 52.956 53.050 0.027 0.000 0.855 274 N CB 0.536 39.027 38.487 0.007 0.000 0.974 274 N HN 0.039 nan 8.380 nan 0.000 0.482 275 A N 1.046 123.885 122.820 0.031 0.000 2.515 275 A HA 0.016 4.336 4.320 -0.000 0.000 0.263 275 A C 0.725 178.370 177.584 0.103 0.000 1.096 275 A CA 0.408 52.423 52.037 -0.036 0.000 0.769 275 A CB 0.161 19.155 19.000 -0.010 0.000 1.040 275 A HN 0.332 nan 8.150 nan 0.000 0.505 276 E N 1.616 121.836 120.200 0.034 0.000 2.444 276 E HA 0.119 4.469 4.350 -0.000 0.000 0.203 276 E C -0.536 176.212 176.600 0.246 0.000 0.847 276 E CA 0.148 56.651 56.400 0.171 0.000 1.142 276 E CB 0.605 30.359 29.700 0.090 0.000 1.125 276 E HN 0.497 nan 8.360 nan 0.000 0.521 277 V N 2.707 122.670 119.914 0.081 0.000 2.370 277 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 277 V C -0.770 175.347 176.094 0.039 0.000 1.029 277 V CA -0.249 62.133 62.300 0.137 0.000 0.870 277 V CB 0.396 32.259 31.823 0.066 0.000 0.984 277 V HN 0.043 nan 8.190 nan 0.000 0.451 278 F N 2.089 122.124 119.950 0.141 0.000 2.556 278 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 278 F C 0.481 176.377 175.800 0.159 0.000 1.059 278 F CA -0.936 57.176 58.000 0.187 0.000 0.953 278 F CB 1.810 40.972 39.000 0.271 0.000 1.227 278 F HN 0.471 nan 8.300 nan 0.000 0.478 279 A N 3.258 126.268 122.820 0.317 0.000 2.341 279 A HA 0.629 4.949 4.320 -0.000 0.000 0.326 279 A C -2.692 174.876 177.584 -0.026 0.000 1.402 279 A CA -1.676 50.444 52.037 0.139 0.000 0.957 279 A CB -0.458 18.613 19.000 0.118 0.000 1.151 279 A HN 0.349 nan 8.150 nan 0.000 0.533 280 P HA 0.126 nan 4.420 nan 0.000 0.268 280 P C -0.666 176.357 177.300 -0.463 0.000 1.204 280 P CA 0.192 62.889 63.100 -0.671 0.000 0.768 280 P CB 0.597 31.906 31.700 -0.651 0.000 0.842 281 Q N 1.868 121.346 119.800 -0.537 0.000 2.340 281 Q HA 0.221 4.561 4.340 -0.000 0.000 0.259 281 Q C 0.799 176.625 176.000 -0.290 0.000 0.964 281 Q CA -0.128 55.416 55.803 -0.432 0.000 0.900 281 Q CB 1.395 29.749 28.738 -0.639 0.000 1.228 281 Q HN 0.379 nan 8.270 nan 0.000 0.449 282 S N 2.063 117.643 115.700 -0.200 0.000 2.387 282 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 282 S C 0.302 174.841 174.600 -0.102 0.000 1.026 282 S CA 1.408 59.526 58.200 -0.136 0.000 0.972 282 S CB 0.095 63.237 63.200 -0.096 0.000 0.814 282 S HN 0.810 nan 8.310 nan 0.000 0.477 283 D N -0.751 119.594 120.400 -0.091 0.000 2.648 283 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 283 D C -3.006 173.277 176.300 -0.029 0.000 1.244 283 D CA -1.485 52.487 54.000 -0.046 0.000 0.772 283 D CB 0.504 41.287 40.800 -0.030 0.000 1.379 283 D HN -0.079 nan 8.370 nan 0.000 0.428 284 P HA 0.321 nan 4.420 nan 0.000 0.289 284 P C -1.062 176.292 177.300 0.091 0.000 1.299 284 P CA -0.609 62.517 63.100 0.044 0.000 0.766 284 P CB 0.387 32.123 31.700 0.060 0.000 1.226 285 N N -2.227 116.516 118.700 0.072 0.000 2.277 285 N HA 0.301 5.041 4.740 -0.000 0.000 0.286 285 N C -0.275 175.270 175.510 0.059 0.000 1.140 285 N CA -0.682 52.383 53.050 0.024 0.000 0.799 285 N CB 1.540 39.959 38.487 -0.113 0.000 1.596 285 N HN 0.493 nan 8.380 nan 0.000 0.473 286 G N 0.131 108.983 108.800 0.087 0.000 2.544 286 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 286 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 286 G C -0.786 174.092 174.900 -0.037 0.000 1.247 286 G CA -0.243 44.884 45.100 0.046 0.000 0.840 286 G HN 0.503 nan 8.290 nan 0.000 0.578 287 L N 2.647 123.857 121.223 -0.021 0.000 2.404 287 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 287 L C -1.087 175.775 176.870 -0.013 0.000 0.980 287 L CA -0.897 53.931 54.840 -0.020 0.000 0.836 287 L CB 1.670 43.723 42.059 -0.011 0.000 1.238 287 L HN 0.322 nan 8.230 nan 0.000 0.408 288 I N 4.464 125.028 120.570 -0.009 0.000 2.436 288 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 288 I C -0.347 175.789 176.117 0.032 0.000 1.010 288 I CA -0.618 60.683 61.300 0.002 0.000 1.098 288 I CB 1.564 39.554 38.000 -0.016 0.000 1.266 288 I HN 0.607 nan 8.210 nan 0.000 0.434 289 K N 4.232 124.655 120.400 0.039 0.000 2.435 289 K HA 0.807 5.127 4.320 -0.000 0.000 0.251 289 K C -1.337 175.307 176.600 0.074 0.000 0.954 289 K CA -0.596 55.728 56.287 0.062 0.000 0.820 289 K CB 3.031 35.557 32.500 0.043 0.000 1.292 289 K HN 0.703 nan 8.250 nan 0.000 0.436 290 C N 0.801 120.164 119.300 0.104 0.000 3.241 290 C HA 0.499 4.959 4.460 -0.000 0.000 0.348 290 C C -1.396 173.665 174.990 0.118 0.000 1.180 290 C CA -0.207 58.877 59.018 0.110 0.000 1.273 290 C CB 1.545 29.366 27.740 0.134 0.000 1.620 290 C HN 0.852 nan 8.230 nan 0.000 0.510 291 T N 4.178 118.789 114.554 0.094 0.000 2.786 291 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 291 T C -0.580 174.169 174.700 0.081 0.000 0.992 291 T CA -0.339 61.806 62.100 0.075 0.000 0.954 291 T CB 1.284 70.179 68.868 0.045 0.000 0.934 291 T HN 0.658 nan 8.240 nan 0.000 0.440 292 V N 2.945 122.899 119.914 0.067 0.000 2.435 292 V HA 0.853 4.973 4.120 -0.000 0.000 0.290 292 V C 0.702 176.802 176.094 0.009 0.000 1.030 292 V CA -0.409 61.916 62.300 0.042 0.000 0.881 292 V CB 1.603 33.393 31.823 -0.055 0.000 0.983 292 V HN 1.032 nan 8.190 nan 0.000 0.445 293 G N 4.053 112.864 108.800 0.018 0.000 3.251 293 G HA2 0.633 4.593 3.960 -0.000 0.000 0.248 293 G HA3 0.633 4.593 3.960 -0.000 0.000 0.248 293 G C -0.937 173.962 174.900 -0.001 0.000 1.320 293 G CA -1.050 44.051 45.100 0.001 0.000 0.982 293 G HN 0.555 nan 8.290 nan 0.000 0.575 294 R N 0.418 120.915 120.500 -0.004 0.000 2.346 294 R HA 0.468 4.808 4.340 -0.000 0.000 0.311 294 R C 0.589 176.895 176.300 0.010 0.000 0.983 294 R CA -0.327 55.771 56.100 -0.003 0.000 0.880 294 R CB 1.617 31.910 30.300 -0.013 0.000 1.100 294 R HN 0.676 nan 8.270 nan 0.000 0.453 295 S N 0.000 115.710 115.700 0.017 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.217 63.200 0.028 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517