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 2hcr_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKEXXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHVP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.549 175.510 0.065 0.000 1.280 3 N CA 0.000 53.097 53.050 0.079 0.000 0.885 3 N CB 0.000 38.562 38.487 0.125 0.000 1.341 4 I N 1.401 121.908 120.570 -0.104 0.000 2.371 4 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 4 I C -0.757 175.332 176.117 -0.047 0.000 1.028 4 I CA 0.028 61.231 61.300 -0.163 0.000 1.345 4 I CB 1.062 38.729 38.000 -0.555 0.000 1.407 4 I HN 0.094 nan 8.210 nan 0.000 0.501 5 K N 7.738 128.182 120.400 0.073 0.000 2.507 5 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 5 K C -1.036 175.590 176.600 0.043 0.000 0.943 5 K CA -0.396 55.890 56.287 -0.001 0.000 0.808 5 K CB 1.453 33.993 32.500 0.067 0.000 1.142 5 K HN 0.459 nan 8.250 nan 0.000 0.426 6 I N 4.234 124.716 120.570 -0.146 0.000 2.359 6 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 6 I C -0.547 175.395 176.117 -0.291 0.000 0.987 6 I CA -0.799 60.457 61.300 -0.074 0.000 1.225 6 I CB 0.750 38.700 38.000 -0.083 0.000 1.366 6 I HN 0.361 nan 8.210 nan 0.000 0.466 7 F N 3.081 123.064 119.950 0.055 0.000 2.522 7 F HA 0.490 5.017 4.527 -0.000 0.000 0.324 7 F C 0.500 176.320 175.800 0.033 0.000 1.077 7 F CA -0.573 57.447 58.000 0.034 0.000 0.944 7 F CB 2.151 41.168 39.000 0.029 0.000 1.175 7 F HN 0.378 nan 8.300 nan 0.000 0.468 8 S N 0.618 116.441 115.700 0.205 0.000 2.578 8 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 8 S C -0.198 174.473 174.600 0.119 0.000 1.091 8 S CA -0.568 57.709 58.200 0.128 0.000 1.032 8 S CB 1.287 64.536 63.200 0.081 0.000 1.064 8 S HN 0.897 nan 8.310 nan 0.000 0.508 9 G N 1.850 110.702 108.800 0.086 0.000 2.420 9 G HA2 0.462 4.422 3.960 -0.000 0.000 0.284 9 G HA3 0.462 4.422 3.960 -0.000 0.000 0.284 9 G C 0.527 175.469 174.900 0.070 0.000 1.177 9 G CA 0.250 45.388 45.100 0.063 0.000 0.841 9 G HN 1.861 nan 8.290 nan 0.000 0.527 10 S N 0.912 116.644 115.700 0.055 0.000 3.645 10 S HA -0.336 4.134 4.470 -0.000 0.000 0.570 10 S C 1.644 176.293 174.600 0.082 0.000 2.436 10 S CA 1.731 59.970 58.200 0.065 0.000 4.077 10 S CB -1.378 61.872 63.200 0.083 0.000 0.856 10 S HN 1.648 nan 8.310 nan 0.000 0.996 11 S N 0.017 115.783 115.700 0.110 0.000 2.554 11 S HA 0.242 4.712 4.470 -0.000 0.000 0.226 11 S C 0.396 174.990 174.600 -0.010 0.000 0.980 11 S CA -0.330 57.893 58.200 0.039 0.000 0.939 11 S CB -0.612 62.584 63.200 -0.007 0.000 0.832 11 S HN 0.608 nan 8.310 nan 0.000 0.486 12 H N 2.470 121.545 119.070 0.009 0.000 2.680 12 H HA 0.214 4.770 4.556 -0.000 0.000 0.224 12 H C 0.814 176.150 175.328 0.013 0.000 1.866 12 H CA -0.193 55.861 56.048 0.011 0.000 1.302 12 H CB 0.432 30.200 29.762 0.011 0.000 1.709 12 H HN 0.512 nan 8.280 nan 0.000 0.537 13 Q N 0.444 120.281 119.800 0.062 0.000 2.224 13 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 13 Q C 1.393 177.417 176.000 0.040 0.000 0.970 13 Q CA 0.473 56.303 55.803 0.044 0.000 0.865 13 Q CB 0.129 28.876 28.738 0.015 0.000 0.922 13 Q HN 0.561 nan 8.270 nan 0.000 0.445 14 D N 1.406 121.829 120.400 0.037 0.000 2.984 14 D HA -0.266 4.374 4.640 -0.000 0.000 0.266 14 D C 1.710 178.029 176.300 0.033 0.000 1.083 14 D CA 1.725 55.745 54.000 0.034 0.000 0.985 14 D CB -0.535 40.297 40.800 0.054 0.000 1.137 14 D HN 0.229 nan 8.370 nan 0.000 0.495 15 L N -0.020 121.230 121.223 0.045 0.000 2.046 15 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 15 L C 2.543 179.427 176.870 0.024 0.000 1.077 15 L CA 1.999 56.860 54.840 0.034 0.000 0.747 15 L CB -0.501 41.583 42.059 0.042 0.000 0.896 15 L HN 0.263 nan 8.230 nan 0.000 0.432 16 S N -1.317 114.401 115.700 0.030 0.000 2.402 16 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 16 S C 1.780 176.379 174.600 -0.001 0.000 1.021 16 S CA 0.955 59.166 58.200 0.019 0.000 0.974 16 S CB -0.296 62.926 63.200 0.036 0.000 0.800 16 S HN 0.384 nan 8.310 nan 0.000 0.484 17 Q N 1.939 121.739 119.800 0.001 0.000 2.079 17 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 17 Q C 1.949 177.939 176.000 -0.016 0.000 0.974 17 Q CA 1.677 57.473 55.803 -0.012 0.000 0.840 17 Q CB -0.399 28.334 28.738 -0.009 0.000 0.898 17 Q HN 0.658 nan 8.270 nan 0.000 0.430 18 K N -0.298 120.098 120.400 -0.007 0.000 2.026 18 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 18 K C 2.142 178.730 176.600 -0.019 0.000 1.048 18 K CA 1.520 57.801 56.287 -0.009 0.000 0.929 18 K CB -0.252 32.249 32.500 0.002 0.000 0.713 18 K HN 0.251 nan 8.250 nan 0.000 0.439 19 I N 1.111 121.668 120.570 -0.021 0.000 2.127 19 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 19 I C 2.562 178.644 176.117 -0.059 0.000 1.075 19 I CA 1.336 62.613 61.300 -0.039 0.000 1.334 19 I CB -0.457 37.521 38.000 -0.037 0.000 1.040 19 I HN 0.163 nan 8.210 nan 0.000 0.405 20 A N 0.479 123.264 122.820 -0.058 0.000 1.908 20 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 20 A C 1.959 179.504 177.584 -0.065 0.000 1.181 20 A CA 2.226 54.219 52.037 -0.074 0.000 0.627 20 A CB -0.708 18.247 19.000 -0.075 0.000 0.818 20 A HN 0.375 nan 8.150 nan 0.000 0.445 21 D N -0.366 120.005 120.400 -0.048 0.000 2.116 21 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 21 D C 2.116 178.391 176.300 -0.042 0.000 0.998 21 D CA 1.444 55.420 54.000 -0.040 0.000 0.836 21 D CB -0.381 40.402 40.800 -0.028 0.000 0.951 21 D HN 0.488 nan 8.370 nan 0.000 0.449 22 R N -0.112 120.363 120.500 -0.042 0.000 2.189 22 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 22 R C 2.015 178.282 176.300 -0.055 0.000 1.092 22 R CA 0.383 56.458 56.100 -0.041 0.000 0.989 22 R CB -0.047 30.233 30.300 -0.034 0.000 0.876 22 R HN 0.245 nan 8.270 nan 0.000 0.457 23 L N -0.615 120.565 121.223 -0.072 0.000 2.607 23 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 23 L C 0.901 177.723 176.870 -0.081 0.000 1.123 23 L CA 0.195 54.981 54.840 -0.090 0.000 0.890 23 L CB 0.389 42.372 42.059 -0.128 0.000 1.103 23 L HN 0.392 nan 8.230 nan 0.000 0.468 24 G N 1.041 109.802 108.800 -0.066 0.000 2.160 24 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 24 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 24 G C -0.151 174.709 174.900 -0.066 0.000 1.022 24 G CA 0.009 45.074 45.100 -0.058 0.000 0.741 24 G HN 0.237 nan 8.290 nan 0.000 0.508 25 L N -0.704 120.472 121.223 -0.077 0.000 2.354 25 L HA 0.622 4.962 4.340 -0.000 0.000 0.264 25 L C 0.339 177.157 176.870 -0.086 0.000 1.008 25 L CA -1.117 53.670 54.840 -0.089 0.000 0.819 25 L CB 1.810 43.799 42.059 -0.116 0.000 1.339 25 L HN 0.108 nan 8.230 nan 0.000 0.420 26 E N 1.643 121.788 120.200 -0.092 0.000 2.301 26 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 26 E C -0.907 175.609 176.600 -0.140 0.000 1.030 26 E CA -0.684 55.660 56.400 -0.094 0.000 0.852 26 E CB 1.655 31.308 29.700 -0.078 0.000 1.060 26 E HN 0.347 nan 8.360 nan 0.000 0.401 27 L N 2.070 123.214 121.223 -0.133 0.000 2.490 27 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 27 L C 1.087 177.797 176.870 -0.266 0.000 1.201 27 L CA -0.090 54.636 54.840 -0.189 0.000 0.869 27 L CB 0.167 42.163 42.059 -0.104 0.000 1.123 27 L HN 0.627 nan 8.230 nan 0.000 0.484 28 G N 2.735 111.191 108.800 -0.573 0.000 2.554 28 G HA2 0.091 4.051 3.960 -0.000 0.000 0.238 28 G HA3 0.091 4.051 3.960 -0.000 0.000 0.238 28 G C -0.328 174.483 174.900 -0.150 0.000 1.259 28 G CA -0.624 44.060 45.100 -0.693 0.000 0.843 28 G HN 0.622 nan 8.290 nan 0.000 0.582 29 K N 0.256 120.703 120.400 0.078 0.000 2.349 29 K HA 0.358 4.678 4.320 -0.000 0.000 0.288 29 K C -0.529 176.234 176.600 0.273 0.000 1.058 29 K CA -0.199 56.176 56.287 0.147 0.000 0.953 29 K CB 1.248 33.806 32.500 0.096 0.000 0.997 29 K HN 0.180 nan 8.250 nan 0.000 0.477 30 V N 2.583 122.617 119.914 0.199 0.000 2.638 30 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 30 V C -0.252 175.880 176.094 0.063 0.000 1.052 30 V CA -1.239 61.146 62.300 0.142 0.000 0.885 30 V CB 1.830 33.750 31.823 0.161 0.000 0.999 30 V HN 0.419 nan 8.190 nan 0.000 0.424 31 V N 3.024 122.953 119.914 0.025 0.000 2.389 31 V HA 0.451 4.571 4.120 -0.000 0.000 0.264 31 V C 0.536 176.608 176.094 -0.035 0.000 1.049 31 V CA 0.182 62.478 62.300 -0.008 0.000 0.932 31 V CB 0.978 32.791 31.823 -0.017 0.000 1.011 31 V HN 1.004 nan 8.190 nan 0.000 0.475 32 T N 6.491 121.023 114.554 -0.038 0.000 3.077 32 T HA 0.475 4.825 4.350 -0.000 0.000 0.359 32 T C -0.373 174.285 174.700 -0.070 0.000 1.108 32 T CA -0.646 61.423 62.100 -0.051 0.000 1.170 32 T CB -0.014 68.849 68.868 -0.009 0.000 1.045 32 T HN 0.902 nan 8.240 nan 0.000 0.505 33 K N 2.637 122.956 120.400 -0.134 0.000 1.998 33 K HA 0.627 4.947 4.320 -0.000 0.000 0.250 33 K C -1.270 175.213 176.600 -0.195 0.000 0.935 33 K CA -1.074 55.129 56.287 -0.140 0.000 0.795 33 K CB 1.170 33.588 32.500 -0.136 0.000 1.581 33 K HN 0.244 nan 8.250 nan 0.000 0.493 34 K N 0.524 120.820 120.400 -0.172 0.000 2.259 34 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 34 K C -0.596 175.898 176.600 -0.177 0.000 0.936 34 K CA -0.672 55.524 56.287 -0.151 0.000 0.810 34 K CB 1.252 33.731 32.500 -0.035 0.000 1.143 34 K HN 0.300 nan 8.250 nan 0.000 0.427 35 F N 0.215 120.168 119.950 0.006 0.000 2.426 35 F HA -0.058 4.469 4.527 -0.000 0.000 0.309 35 F C 2.289 178.092 175.800 0.005 0.000 1.246 35 F CA 0.306 58.309 58.000 0.004 0.000 1.229 35 F CB 0.619 39.620 39.000 0.002 0.000 1.255 35 F HN 0.585 nan 8.300 nan 0.000 0.558 36 S N 0.713 116.556 115.700 0.239 0.000 2.370 36 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 36 S C 1.673 176.329 174.600 0.094 0.000 1.033 36 S CA 1.703 59.976 58.200 0.121 0.000 1.011 36 S CB -0.560 62.694 63.200 0.090 0.000 0.852 36 S HN 0.713 nan 8.310 nan 0.000 0.457 37 N N 0.431 119.191 118.700 0.100 0.000 2.421 37 N HA -0.035 4.705 4.740 -0.000 0.000 0.201 37 N C -0.109 175.447 175.510 0.077 0.000 1.198 37 N CA 0.481 53.571 53.050 0.066 0.000 0.838 37 N CB -0.256 38.252 38.487 0.035 0.000 1.011 37 N HN 0.346 nan 8.380 nan 0.000 0.463 38 Q N -1.456 118.403 119.800 0.099 0.000 2.342 38 Q HA -0.185 4.155 4.340 -0.000 0.000 0.196 38 Q C -0.837 175.222 176.000 0.099 0.000 0.629 38 Q CA 0.922 56.773 55.803 0.080 0.000 1.365 38 Q CB -2.050 26.717 28.738 0.049 0.000 1.406 38 Q HN 0.701 nan 8.270 nan 0.000 0.840 39 E N 1.241 121.541 120.200 0.165 0.000 2.414 39 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 39 E C -0.172 176.567 176.600 0.230 0.000 1.000 39 E CA 0.323 56.849 56.400 0.212 0.000 0.914 39 E CB 0.505 30.360 29.700 0.258 0.000 0.948 39 E HN 0.017 nan 8.360 nan 0.000 0.444 40 T N 2.529 117.160 114.554 0.129 0.000 2.870 40 T HA 0.038 4.388 4.350 -0.000 0.000 0.300 40 T C -0.275 174.418 174.700 -0.011 0.000 0.989 40 T CA -0.285 61.828 62.100 0.022 0.000 1.139 40 T CB 0.274 69.149 68.868 0.013 0.000 0.920 40 T HN 0.444 nan 8.240 nan 0.000 0.537 41 C N 5.656 124.779 119.300 -0.294 0.000 2.298 41 C HA 0.755 5.215 4.460 -0.000 0.000 0.323 41 C C -0.479 174.382 174.990 -0.216 0.000 1.284 41 C CA -0.288 58.431 59.018 -0.499 0.000 1.577 41 C CB -1.124 25.871 27.740 -1.241 0.000 2.249 41 C HN 0.723 nan 8.230 nan 0.000 0.497 42 V N 5.979 125.843 119.914 -0.084 0.000 2.709 42 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 42 V C -0.571 175.506 176.094 -0.029 0.000 1.062 42 V CA -0.424 61.842 62.300 -0.057 0.000 0.901 42 V CB 1.873 33.668 31.823 -0.047 0.000 1.003 42 V HN 0.859 nan 8.190 nan 0.000 0.425 43 E N 3.672 123.851 120.200 -0.035 0.000 2.274 43 E HA 0.385 4.735 4.350 -0.000 0.000 0.269 43 E C -1.465 175.115 176.600 -0.034 0.000 0.891 43 E CA -0.742 55.644 56.400 -0.023 0.000 0.784 43 E CB 1.790 31.491 29.700 0.002 0.000 1.225 43 E HN 0.514 nan 8.360 nan 0.000 0.412 44 I N 3.981 124.510 120.570 -0.068 0.000 2.494 44 I HA 0.079 4.249 4.170 -0.000 0.000 0.289 44 I C 1.489 177.616 176.117 0.017 0.000 1.106 44 I CA 0.549 61.795 61.300 -0.090 0.000 1.369 44 I CB 0.213 38.088 38.000 -0.209 0.000 1.410 44 I HN 0.785 nan 8.210 nan 0.000 0.523 45 G N 6.321 115.175 108.800 0.090 0.000 2.848 45 G HA2 0.012 3.972 3.960 -0.000 0.000 0.208 45 G HA3 0.012 3.972 3.960 -0.000 0.000 0.208 45 G C 0.430 175.390 174.900 0.100 0.000 1.152 45 G CA 0.004 45.158 45.100 0.090 0.000 0.789 45 G HN 0.759 nan 8.290 nan 0.000 0.531 46 E N -1.414 118.869 120.200 0.138 0.000 2.433 46 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 46 E C -1.204 175.468 176.600 0.121 0.000 0.976 46 E CA -0.932 55.542 56.400 0.123 0.000 0.793 46 E CB 0.696 30.476 29.700 0.133 0.000 1.311 46 E HN -0.107 nan 8.360 nan 0.000 0.460 47 S N 0.036 115.788 115.700 0.087 0.000 2.549 47 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 47 S C 0.666 175.329 174.600 0.104 0.000 1.314 47 S CA 0.060 58.303 58.200 0.073 0.000 1.062 47 S CB 0.438 63.669 63.200 0.053 0.000 0.865 47 S HN 0.687 nan 8.310 nan 0.000 0.498 48 V N 3.279 123.244 119.914 0.085 0.000 3.346 48 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 48 V C 0.647 176.781 176.094 0.066 0.000 1.457 48 V CA -0.507 61.855 62.300 0.103 0.000 1.069 48 V CB -0.615 31.263 31.823 0.091 0.000 0.944 48 V HN 0.802 nan 8.190 nan 0.000 0.449 49 R N 1.786 122.315 120.500 0.049 0.000 2.473 49 R HA 0.362 4.702 4.340 -0.000 0.000 0.315 49 R C 1.417 177.742 176.300 0.042 0.000 0.972 49 R CA 1.327 57.449 56.100 0.037 0.000 1.047 49 R CB -0.155 30.163 30.300 0.029 0.000 0.932 49 R HN 0.959 nan 8.270 nan 0.000 0.411 50 G N 2.972 111.795 108.800 0.039 0.000 2.168 50 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 50 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 50 G C -0.238 174.698 174.900 0.060 0.000 0.977 50 G CA 0.372 45.497 45.100 0.043 0.000 0.659 50 G HN 0.645 nan 8.290 nan 0.000 0.533 51 E N 0.320 120.562 120.200 0.070 0.000 2.248 51 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 51 E C -0.903 175.757 176.600 0.100 0.000 1.008 51 E CA -0.770 55.687 56.400 0.095 0.000 0.856 51 E CB 1.267 31.031 29.700 0.107 0.000 1.120 51 E HN 0.146 nan 8.360 nan 0.000 0.397 52 D N 1.751 122.240 120.400 0.148 0.000 2.393 52 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 52 D C -1.094 175.274 176.300 0.113 0.000 1.192 52 D CA -0.307 53.785 54.000 0.153 0.000 0.882 52 D CB 0.437 41.465 40.800 0.381 0.000 1.038 52 D HN -0.018 nan 8.370 nan 0.000 0.499 53 V N 4.885 124.770 119.914 -0.049 0.000 2.427 53 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 53 V C -0.591 175.356 176.094 -0.245 0.000 1.034 53 V CA -0.575 61.740 62.300 0.026 0.000 0.893 53 V CB 0.912 32.784 31.823 0.082 0.000 0.982 53 V HN 0.363 nan 8.190 nan 0.000 0.452 54 Y N 4.608 124.981 120.300 0.122 0.000 2.331 54 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 54 Y C -0.018 175.961 175.900 0.132 0.000 0.960 54 Y CA -0.731 57.416 58.100 0.078 0.000 1.130 54 Y CB 1.607 40.078 38.460 0.019 0.000 1.164 54 Y HN 0.438 nan 8.280 nan 0.000 0.458 55 I N 4.312 124.997 120.570 0.190 0.000 2.355 55 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 55 I C -0.819 175.375 176.117 0.128 0.000 0.999 55 I CA -0.965 60.437 61.300 0.169 0.000 1.163 55 I CB 1.298 39.355 38.000 0.095 0.000 1.316 55 I HN 0.245 nan 8.210 nan 0.000 0.454 56 V N 6.178 126.167 119.914 0.124 0.000 2.406 56 V HA 0.161 4.281 4.120 -0.000 0.000 0.272 56 V C 0.396 176.530 176.094 0.065 0.000 1.043 56 V CA -0.573 61.779 62.300 0.087 0.000 0.915 56 V CB 1.157 33.025 31.823 0.075 0.000 0.988 56 V HN 0.751 nan 8.190 nan 0.000 0.466 57 Q N 2.893 122.719 119.800 0.044 0.000 2.286 57 Q HA 0.090 4.430 4.340 -0.000 0.000 0.290 57 Q C 0.599 176.605 176.000 0.009 0.000 1.049 57 Q CA 0.154 55.967 55.803 0.017 0.000 0.923 57 Q CB 0.618 29.352 28.738 -0.006 0.000 1.183 57 Q HN 0.858 nan 8.270 nan 0.000 0.383 58 S N 1.843 117.543 115.700 -0.001 0.000 2.569 58 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 58 S C 0.758 175.305 174.600 -0.088 0.000 1.353 58 S CA 0.303 58.496 58.200 -0.011 0.000 1.023 58 S CB 0.475 63.669 63.200 -0.009 0.000 0.876 58 S HN 0.803 nan 8.310 nan 0.000 0.540 59 G N 0.886 109.589 108.800 -0.161 0.000 3.605 59 G HA2 0.085 4.045 3.960 -0.000 0.000 0.277 59 G HA3 0.085 4.045 3.960 -0.000 0.000 0.277 59 G C 1.316 175.697 174.900 -0.865 0.000 1.093 59 G CA 0.213 45.117 45.100 -0.327 0.000 0.821 59 G HN 0.872 nan 8.290 nan 0.000 0.532 60 C N -0.499 118.323 119.300 -0.796 0.000 2.393 60 C HA 0.251 4.711 4.460 -0.000 0.000 0.276 60 C C 2.637 177.438 174.990 -0.315 0.000 1.215 60 C CA 1.965 60.587 59.018 -0.659 0.000 1.743 60 C CB -0.593 27.028 27.740 -0.199 0.000 2.044 60 C HN 1.107 nan 8.230 nan 0.000 0.464 61 G N -0.847 107.829 108.800 -0.207 0.000 2.481 61 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.200 61 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.200 61 G C 0.092 174.941 174.900 -0.086 0.000 1.012 61 G CA 0.274 45.304 45.100 -0.116 0.000 0.676 61 G HN 0.565 nan 8.290 nan 0.000 0.488 62 E N 1.545 121.703 120.200 -0.070 0.000 1.932 62 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 62 E C 1.528 178.094 176.600 -0.056 0.000 1.159 62 E CA -0.298 56.073 56.400 -0.048 0.000 0.905 62 E CB 0.323 30.009 29.700 -0.024 0.000 1.059 62 E HN 0.478 nan 8.360 nan 0.000 0.400 63 I N 4.084 124.611 120.570 -0.072 0.000 2.208 63 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 63 I C 1.252 177.359 176.117 -0.016 0.000 1.097 63 I CA 1.441 62.693 61.300 -0.080 0.000 1.363 63 I CB 0.198 38.102 38.000 -0.161 0.000 1.051 63 I HN 0.435 nan 8.210 nan 0.000 0.413 64 N N 0.520 119.231 118.700 0.019 0.000 2.188 64 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 64 N C 1.343 176.866 175.510 0.021 0.000 1.018 64 N CA 1.296 54.378 53.050 0.053 0.000 0.858 64 N CB -0.055 38.472 38.487 0.067 0.000 0.989 64 N HN 0.341 nan 8.380 nan 0.000 0.426 65 D N 0.902 121.305 120.400 0.005 0.000 2.092 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 65 D C 1.528 177.822 176.300 -0.011 0.000 0.994 65 D CA 1.027 55.026 54.000 -0.002 0.000 0.828 65 D CB -0.435 40.361 40.800 -0.006 0.000 0.963 65 D HN 0.225 nan 8.370 nan 0.000 0.450 66 N N 0.465 119.150 118.700 -0.025 0.000 2.166 66 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 66 N C 1.951 177.445 175.510 -0.026 0.000 1.019 66 N CA 0.305 53.334 53.050 -0.034 0.000 0.856 66 N CB -0.403 38.047 38.487 -0.063 0.000 0.993 66 N HN 0.169 nan 8.380 nan 0.000 0.426 67 L N 0.855 122.066 121.223 -0.019 0.000 2.017 67 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 67 L C 2.086 178.950 176.870 -0.009 0.000 1.073 67 L CA 1.483 56.314 54.840 -0.015 0.000 0.745 67 L CB -0.480 41.587 42.059 0.013 0.000 0.894 67 L HN 0.013 nan 8.230 nan 0.000 0.432 68 M N -0.564 119.034 119.600 -0.002 0.000 2.117 68 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 68 M C 2.263 178.562 176.300 -0.002 0.000 1.065 68 M CA 1.684 56.984 55.300 -0.001 0.000 1.114 68 M CB -1.295 31.309 32.600 0.007 0.000 1.361 68 M HN 0.468 nan 8.290 nan 0.000 0.408 69 E N 0.407 120.603 120.200 -0.006 0.000 2.085 69 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 69 E C 2.038 178.631 176.600 -0.011 0.000 0.994 69 E CA 1.290 57.683 56.400 -0.010 0.000 0.801 69 E CB -0.078 29.615 29.700 -0.012 0.000 0.743 69 E HN 0.302 nan 8.360 nan 0.000 0.453 70 L N 0.777 121.995 121.223 -0.008 0.000 2.017 70 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 70 L C 2.151 179.019 176.870 -0.003 0.000 1.073 70 L CA 1.543 56.381 54.840 -0.003 0.000 0.745 70 L CB -0.408 41.650 42.059 -0.002 0.000 0.894 70 L HN 0.200 nan 8.230 nan 0.000 0.432 71 L N -0.952 120.270 121.223 -0.002 0.000 2.046 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 71 L C 2.523 179.389 176.870 -0.006 0.000 1.077 71 L CA 1.472 56.313 54.840 0.002 0.000 0.747 71 L CB -0.479 41.581 42.059 0.001 0.000 0.896 71 L HN 0.273 nan 8.230 nan 0.000 0.432 72 I N -0.769 119.795 120.570 -0.009 0.000 2.226 72 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 72 I C 2.589 178.685 176.117 -0.034 0.000 1.100 72 I CA 1.433 62.725 61.300 -0.012 0.000 1.374 72 I CB -0.160 37.839 38.000 -0.002 0.000 1.057 72 I HN 0.258 nan 8.210 nan 0.000 0.413 73 M N 0.004 119.577 119.600 -0.045 0.000 2.117 73 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 73 M C 2.386 178.630 176.300 -0.093 0.000 1.065 73 M CA 1.952 57.200 55.300 -0.087 0.000 1.114 73 M CB -0.370 32.181 32.600 -0.081 0.000 1.361 73 M HN 0.180 nan 8.290 nan 0.000 0.408 74 I N 0.424 120.963 120.570 -0.051 0.000 2.163 74 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 74 I C 2.209 178.303 176.117 -0.039 0.000 1.085 74 I CA 1.614 62.892 61.300 -0.038 0.000 1.347 74 I CB -0.585 37.413 38.000 -0.004 0.000 1.044 74 I HN 0.400 nan 8.210 nan 0.000 0.408 75 N N 1.037 119.719 118.700 -0.030 0.000 2.084 75 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 75 N C 1.822 177.310 175.510 -0.037 0.000 1.030 75 N CA 1.762 54.798 53.050 -0.024 0.000 0.849 75 N CB -0.123 38.355 38.487 -0.014 0.000 1.012 75 N HN 0.325 nan 8.380 nan 0.000 0.423 76 A N -0.216 122.572 122.820 -0.054 0.000 1.902 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 76 A C 2.605 180.139 177.584 -0.082 0.000 1.181 76 A CA 1.490 53.487 52.037 -0.066 0.000 0.623 76 A CB -1.121 17.827 19.000 -0.087 0.000 0.818 76 A HN 0.596 nan 8.150 nan 0.000 0.443 77 C N -0.767 118.468 119.300 -0.110 0.000 2.440 77 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 77 C C 2.722 177.680 174.990 -0.054 0.000 1.295 77 C CA 0.986 59.940 59.018 -0.107 0.000 1.738 77 C CB -0.717 26.940 27.740 -0.138 0.000 1.987 77 C HN 0.494 nan 8.230 nan 0.000 0.492 78 K N 1.424 121.799 120.400 -0.041 0.000 2.057 78 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 78 K C 1.713 178.304 176.600 -0.016 0.000 1.049 78 K CA 1.449 57.723 56.287 -0.021 0.000 0.931 78 K CB -0.562 31.930 32.500 -0.014 0.000 0.714 78 K HN 0.730 nan 8.250 nan 0.000 0.440 79 I N -2.493 118.066 120.570 -0.018 0.000 3.111 79 I HA 0.072 4.242 4.170 -0.000 0.000 0.272 79 I C 1.493 177.602 176.117 -0.012 0.000 1.268 79 I CA 0.715 62.008 61.300 -0.013 0.000 1.467 79 I CB -0.121 37.872 38.000 -0.011 0.000 1.087 79 I HN -0.185 nan 8.210 nan 0.000 0.467 80 A N 0.514 123.323 122.820 -0.019 0.000 2.370 80 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 80 A C 1.263 178.845 177.584 -0.004 0.000 1.289 80 A CA 0.282 52.311 52.037 -0.014 0.000 0.885 80 A CB -0.448 18.536 19.000 -0.026 0.000 0.961 80 A HN 0.455 nan 8.150 nan 0.000 0.499 81 S N -1.880 113.819 115.700 -0.002 0.000 3.586 81 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 81 S C 0.680 175.286 174.600 0.011 0.000 1.195 81 S CA 0.344 58.547 58.200 0.005 0.000 0.895 81 S CB -2.372 60.833 63.200 0.009 0.000 0.983 81 S HN 1.884 nan 8.310 nan 0.000 0.563 82 A N 0.950 123.774 122.820 0.007 0.000 2.561 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.234 82 A C 1.468 179.061 177.584 0.015 0.000 1.055 82 A CA 0.832 52.878 52.037 0.015 0.000 0.756 82 A CB 0.141 19.142 19.000 0.002 0.000 0.986 82 A HN 0.700 nan 8.150 nan 0.000 0.505 83 S N 1.293 117.008 115.700 0.026 0.000 2.368 83 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 83 S C 1.055 175.662 174.600 0.012 0.000 1.029 83 S CA 1.357 59.571 58.200 0.024 0.000 0.988 83 S CB -0.148 63.076 63.200 0.039 0.000 0.838 83 S HN 0.761 nan 8.310 nan 0.000 0.462 84 R N -0.320 120.180 120.500 -0.000 0.000 2.643 84 R HA 0.527 4.867 4.340 -0.000 0.000 0.269 84 R C -2.228 174.026 176.300 -0.076 0.000 1.037 84 R CA -0.489 55.595 56.100 -0.026 0.000 0.894 84 R CB 2.095 32.384 30.300 -0.018 0.000 1.238 84 R HN 0.130 nan 8.270 nan 0.000 0.459 85 V N 2.249 122.115 119.914 -0.080 0.000 2.444 85 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 85 V C -0.427 175.586 176.094 -0.134 0.000 1.022 85 V CA -0.639 61.592 62.300 -0.115 0.000 0.850 85 V CB 1.989 33.778 31.823 -0.055 0.000 0.992 85 V HN 0.757 nan 8.190 nan 0.000 0.426 86 T N 4.011 118.406 114.554 -0.265 0.000 2.797 86 T HA 0.658 5.008 4.350 -0.000 0.000 0.279 86 T C 0.090 174.739 174.700 -0.086 0.000 0.991 86 T CA -0.275 61.695 62.100 -0.216 0.000 0.979 86 T CB 1.618 70.216 68.868 -0.450 0.000 0.943 86 T HN 0.897 nan 8.240 nan 0.000 0.444 87 A N 3.215 126.026 122.820 -0.015 0.000 2.269 87 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 87 A C 0.025 177.635 177.584 0.044 0.000 1.266 87 A CA -0.537 51.521 52.037 0.036 0.000 0.894 87 A CB 0.099 19.140 19.000 0.069 0.000 1.147 87 A HN 0.701 nan 8.150 nan 0.000 0.537 88 V N 5.112 125.069 119.914 0.072 0.000 2.320 88 V HA 0.236 4.356 4.120 -0.000 0.000 0.265 88 V C -0.160 175.977 176.094 0.071 0.000 1.048 88 V CA 0.239 62.583 62.300 0.073 0.000 0.865 88 V CB 0.024 31.904 31.823 0.095 0.000 1.043 88 V HN 0.702 nan 8.190 nan 0.000 0.474 89 I N 7.445 128.066 120.570 0.085 0.000 2.503 89 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 89 I C -1.683 174.495 176.117 0.101 0.000 1.078 89 I CA -1.725 59.629 61.300 0.090 0.000 1.184 89 I CB 1.790 39.873 38.000 0.138 0.000 1.353 89 I HN 0.384 nan 8.210 nan 0.000 0.490 90 P HA -0.163 nan 4.420 nan 0.000 0.215 90 P C 0.398 177.780 177.300 0.137 0.000 1.157 90 P CA 1.095 64.260 63.100 0.108 0.000 0.874 90 P CB 0.256 32.009 31.700 0.088 0.000 0.790 91 C N -0.312 118.993 119.300 0.009 0.000 2.293 91 C HA 0.494 4.954 4.460 -0.000 0.000 0.323 91 C C -0.308 174.612 174.990 -0.117 0.000 1.240 91 C CA -1.292 57.578 59.018 -0.248 0.000 1.497 91 C CB -1.968 25.577 27.740 -0.324 0.000 2.171 91 C HN 0.037 nan 8.230 nan 0.000 0.465 92 F N 9.255 129.095 119.950 -0.183 0.000 2.506 92 F HA 0.405 4.932 4.527 0.000 0.000 0.371 92 F C -1.570 174.203 175.800 -0.045 0.000 1.078 92 F CA -1.503 56.471 58.000 -0.045 0.000 1.195 92 F CB 0.819 39.836 39.000 0.028 0.000 1.099 92 F HN 0.519 nan 8.300 nan 0.000 0.548 93 P HA 0.071 nan 4.420 nan 0.000 0.271 93 P C -0.845 176.445 177.300 -0.018 0.000 1.218 93 P CA 0.259 63.210 63.100 -0.248 0.000 0.780 93 P CB 0.251 31.832 31.700 -0.198 0.000 0.901 94 Y N -0.706 119.558 120.300 -0.061 0.000 4.798 94 Y HA -0.314 4.236 4.550 -0.000 0.000 0.237 94 Y C 1.904 177.880 175.900 0.127 0.000 1.017 94 Y CA 0.696 58.806 58.100 0.016 0.000 2.010 94 Y CB -2.678 35.786 38.460 0.006 0.000 1.582 94 Y HN 0.483 nan 8.280 nan 0.000 0.621 95 A N 0.236 123.225 122.820 0.281 0.000 2.024 95 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 95 A C 2.146 179.820 177.584 0.150 0.000 1.164 95 A CA 1.867 54.087 52.037 0.305 0.000 0.643 95 A CB -0.424 18.752 19.000 0.293 0.000 0.806 95 A HN 0.589 nan 8.150 nan 0.000 0.451 96 R N -0.896 119.566 120.500 -0.064 0.000 2.316 96 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 96 R C 0.252 176.581 176.300 0.048 0.000 1.029 96 R CA 0.448 56.445 56.100 -0.170 0.000 1.018 96 R CB 0.115 30.242 30.300 -0.288 0.000 0.888 96 R HN 0.330 nan 8.270 nan 0.000 0.471 97 Q N 1.120 121.002 119.800 0.136 0.000 2.923 97 Q HA 0.011 4.351 4.340 -0.000 0.000 0.363 97 Q C -0.499 175.625 176.000 0.207 0.000 1.159 97 Q CA 0.156 56.055 55.803 0.159 0.000 1.073 97 Q CB 0.899 29.740 28.738 0.172 0.000 1.364 97 Q HN 0.328 nan 8.270 nan 0.000 0.466 98 D N -0.506 120.043 120.400 0.249 0.000 2.395 98 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 98 D C 0.265 176.750 176.300 0.308 0.000 1.110 98 D CA 0.017 54.246 54.000 0.382 0.000 0.835 98 D CB 0.476 41.507 40.800 0.385 0.000 0.965 98 D HN 0.292 nan 8.370 nan 0.000 0.505 99 K N -1.164 119.341 120.400 0.174 0.000 2.578 99 K HA 0.339 4.659 4.320 -0.000 0.000 0.287 99 K C -0.160 176.480 176.600 0.067 0.000 1.010 99 K CA -0.892 55.465 56.287 0.115 0.000 0.889 99 K CB 1.428 33.999 32.500 0.118 0.000 1.514 99 K HN -0.322 nan 8.250 nan 0.000 0.424 100 K N 0.048 120.474 120.400 0.043 0.000 2.116 100 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 100 K C -0.614 176.006 176.600 0.034 0.000 1.052 100 K CA 1.093 57.396 56.287 0.027 0.000 0.952 100 K CB -0.250 32.258 32.500 0.013 0.000 0.729 100 K HN 0.749 nan 8.250 nan 0.000 0.446 101 D N 0.716 121.141 120.400 0.042 0.000 2.739 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 101 D C -0.590 175.729 176.300 0.032 0.000 1.114 101 D CA 0.735 54.760 54.000 0.042 0.000 0.695 101 D CB -0.999 39.830 40.800 0.049 0.000 1.078 101 D HN 0.293 nan 8.370 nan 0.000 0.434 102 K N -2.404 118.012 120.400 0.026 0.000 3.426 102 K HA -0.269 4.051 4.320 -0.000 0.000 0.315 102 K C 0.152 176.762 176.600 0.017 0.000 1.293 102 K CA 1.406 57.706 56.287 0.020 0.000 0.955 102 K CB -1.343 31.169 32.500 0.021 0.000 1.238 102 K HN 0.387 nan 8.250 nan 0.000 0.441 103 S N -0.042 115.668 115.700 0.017 0.000 2.600 103 S HA 0.500 4.970 4.470 -0.000 0.000 0.300 103 S C -0.227 174.378 174.600 0.008 0.000 1.087 103 S CA -0.911 57.297 58.200 0.013 0.000 0.965 103 S CB 1.959 65.170 63.200 0.017 0.000 1.089 103 S HN 0.280 nan 8.310 nan 0.000 0.496 104 R N 1.898 122.401 120.500 0.005 0.000 4.860 104 R HA 0.433 4.773 4.340 -0.000 0.000 0.191 104 R C -0.005 176.294 176.300 -0.002 0.000 1.936 104 R CA 0.120 56.219 56.100 -0.001 0.000 1.609 104 R CB -0.877 29.422 30.300 -0.002 0.000 1.392 104 R HN 0.574 nan 8.270 nan 0.000 0.844 105 A N 1.545 124.365 122.820 -0.000 0.000 2.299 105 A HA 0.680 5.000 4.320 -0.000 0.000 0.332 105 A C -2.301 175.276 177.584 -0.010 0.000 1.131 105 A CA -1.615 50.423 52.037 0.002 0.000 0.844 105 A CB 0.623 19.632 19.000 0.015 0.000 1.251 105 A HN 0.352 nan 8.150 nan 0.000 0.486 106 P HA 0.431 nan 4.420 nan 0.000 0.279 106 P C -0.896 176.386 177.300 -0.031 0.000 1.252 106 P CA -0.207 62.872 63.100 -0.036 0.000 0.811 106 P CB 0.750 32.422 31.700 -0.046 0.000 1.035 107 I N 1.417 121.946 120.570 -0.068 0.000 2.317 107 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 107 I C 1.217 177.278 176.117 -0.092 0.000 1.119 107 I CA -0.139 61.116 61.300 -0.074 0.000 1.228 107 I CB -0.020 37.878 38.000 -0.169 0.000 1.476 107 I HN 0.210 nan 8.210 nan 0.000 0.514 108 S N 3.071 118.748 115.700 -0.037 0.000 2.399 108 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 108 S C 2.263 176.837 174.600 -0.044 0.000 1.022 108 S CA 1.396 59.530 58.200 -0.110 0.000 0.983 108 S CB 0.031 63.144 63.200 -0.145 0.000 0.803 108 S HN 0.785 nan 8.310 nan 0.000 0.480 109 A N 1.669 124.573 122.820 0.140 0.000 1.969 109 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 109 A C 2.043 179.765 177.584 0.229 0.000 1.169 109 A CA 1.799 54.047 52.037 0.351 0.000 0.635 109 A CB -0.406 18.917 19.000 0.539 0.000 0.810 109 A HN 0.354 nan 8.150 nan 0.000 0.445 110 K N -0.146 120.166 120.400 -0.148 0.000 2.062 110 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 110 K C 1.732 178.188 176.600 -0.240 0.000 1.051 110 K CA 1.297 57.332 56.287 -0.419 0.000 0.941 110 K CB -0.609 31.419 32.500 -0.786 0.000 0.719 110 K HN 0.320 nan 8.250 nan 0.000 0.440 111 L N 0.229 121.338 121.223 -0.190 0.000 2.012 111 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 111 L C 1.879 178.671 176.870 -0.129 0.000 1.073 111 L CA 1.579 56.322 54.840 -0.162 0.000 0.748 111 L CB -0.610 41.345 42.059 -0.174 0.000 0.891 111 L HN 0.033 nan 8.230 nan 0.000 0.431 112 V N 0.387 120.242 119.914 -0.099 0.000 2.332 112 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 112 V C 2.862 178.975 176.094 0.032 0.000 1.055 112 V CA 1.783 64.057 62.300 -0.043 0.000 1.038 112 V CB -1.470 30.337 31.823 -0.027 0.000 0.651 112 V HN 0.664 nan 8.190 nan 0.000 0.450 113 A N 0.229 123.035 122.820 -0.023 0.000 1.902 113 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 113 A C 2.074 179.497 177.584 -0.269 0.000 1.181 113 A CA 2.144 53.912 52.037 -0.449 0.000 0.623 113 A CB -0.675 17.690 19.000 -1.057 0.000 0.818 113 A HN 0.585 nan 8.150 nan 0.000 0.443 114 N N -0.401 118.188 118.700 -0.186 0.000 2.188 114 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 114 N C 1.772 177.257 175.510 -0.043 0.000 1.018 114 N CA 1.612 54.598 53.050 -0.106 0.000 0.858 114 N CB -0.440 37.980 38.487 -0.112 0.000 0.989 114 N HN 0.574 nan 8.380 nan 0.000 0.426 115 M N 0.187 119.763 119.600 -0.040 0.000 2.086 115 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 115 M C 2.026 178.346 176.300 0.034 0.000 1.067 115 M CA 1.234 56.526 55.300 -0.014 0.000 1.116 115 M CB -0.429 32.150 32.600 -0.035 0.000 1.348 115 M HN 0.049 nan 8.290 nan 0.000 0.407 116 L N -0.403 120.873 121.223 0.088 0.000 2.012 116 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 116 L C 2.661 179.627 176.870 0.159 0.000 1.073 116 L CA 1.282 56.221 54.840 0.164 0.000 0.748 116 L CB -0.703 41.562 42.059 0.344 0.000 0.891 116 L HN 0.280 nan 8.230 nan 0.000 0.431 117 S N -0.227 115.573 115.700 0.166 0.000 2.353 117 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 117 S C 1.981 176.624 174.600 0.072 0.000 1.035 117 S CA 1.609 59.891 58.200 0.136 0.000 1.025 117 S CB -0.608 62.662 63.200 0.118 0.000 0.902 117 S HN 0.445 nan 8.310 nan 0.000 0.440 118 V N 0.486 120.424 119.914 0.041 0.000 2.759 118 V HA 0.072 4.192 4.120 -0.000 0.000 0.256 118 V C 2.151 178.258 176.094 0.021 0.000 1.080 118 V CA 1.334 63.647 62.300 0.022 0.000 1.101 118 V CB -1.365 30.460 31.823 0.003 0.000 0.698 118 V HN 0.410 nan 8.190 nan 0.000 0.477 119 A N 0.552 123.390 122.820 0.029 0.000 2.014 119 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 119 A C 2.119 179.715 177.584 0.021 0.000 1.163 119 A CA 1.525 53.575 52.037 0.021 0.000 0.652 119 A CB -0.675 18.339 19.000 0.024 0.000 0.808 119 A HN 1.738 nan 8.150 nan 0.000 0.449 120 G N -2.769 106.052 108.800 0.035 0.000 2.155 120 G HA2 0.269 4.229 3.960 -0.000 0.000 0.130 120 G HA3 0.269 4.229 3.960 -0.000 0.000 0.130 120 G C 0.228 175.150 174.900 0.037 0.000 1.027 120 G CA 0.014 45.132 45.100 0.029 0.000 0.705 120 G HN 1.371 nan 8.290 nan 0.000 0.496 121 A N 0.244 123.103 122.820 0.065 0.000 2.477 121 A HA 0.554 4.874 4.320 -0.000 0.000 0.246 121 A C 0.963 178.593 177.584 0.076 0.000 1.078 121 A CA 0.822 52.903 52.037 0.073 0.000 0.770 121 A CB 0.330 19.402 19.000 0.120 0.000 1.011 121 A HN 0.180 nan 8.150 nan 0.000 0.494 122 D N -0.628 119.806 120.400 0.057 0.000 2.423 122 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 122 D C -0.189 176.165 176.300 0.089 0.000 1.068 122 D CA 0.918 54.952 54.000 0.057 0.000 0.860 122 D CB 0.329 41.148 40.800 0.033 0.000 0.992 122 D HN 0.632 nan 8.370 nan 0.000 0.504 123 H N 0.085 119.132 119.070 -0.038 0.000 3.112 123 H HA 0.302 4.858 4.556 -0.000 0.000 0.347 123 H C -1.753 173.525 175.328 -0.082 0.000 1.188 123 H CA -0.605 55.407 56.048 -0.059 0.000 1.240 123 H CB 1.066 30.803 29.762 -0.041 0.000 1.920 123 H HN -0.289 nan 8.280 nan 0.000 0.535 124 I N 5.723 126.463 120.570 0.283 0.000 2.433 124 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 124 I C 0.134 176.241 176.117 -0.016 0.000 1.001 124 I CA -0.591 60.700 61.300 -0.015 0.000 1.119 124 I CB 1.403 39.209 38.000 -0.324 0.000 1.289 124 I HN 0.461 nan 8.210 nan 0.000 0.438 125 I N 4.657 125.185 120.570 -0.070 0.000 2.389 125 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 125 I C 0.191 176.319 176.117 0.017 0.000 0.999 125 I CA -0.078 61.199 61.300 -0.039 0.000 1.129 125 I CB 2.080 40.044 38.000 -0.059 0.000 1.288 125 I HN 0.552 nan 8.210 nan 0.000 0.444 126 T N 6.467 121.031 114.554 0.015 0.000 2.865 126 T HA 0.613 4.963 4.350 -0.000 0.000 0.294 126 T C -1.271 173.444 174.700 0.026 0.000 1.119 126 T CA -0.666 61.464 62.100 0.050 0.000 1.007 126 T CB 1.848 70.757 68.868 0.069 0.000 1.225 126 T HN 0.542 nan 8.240 nan 0.000 0.515 127 M N 2.480 122.130 119.600 0.084 0.000 2.253 127 M HA 0.378 4.858 4.480 -0.000 0.000 0.314 127 M C -0.949 175.439 176.300 0.145 0.000 1.019 127 M CA -0.165 55.173 55.300 0.064 0.000 0.932 127 M CB 0.914 33.562 32.600 0.079 0.000 1.606 127 M HN 0.766 nan 8.290 nan 0.000 0.430 128 D N 3.933 124.340 120.400 0.012 0.000 2.812 128 D HA -0.168 4.472 4.640 -0.000 0.000 0.237 128 D C -0.581 175.819 176.300 0.166 0.000 1.162 128 D CA 0.715 54.762 54.000 0.079 0.000 0.740 128 D CB -0.935 39.904 40.800 0.065 0.000 1.000 128 D HN 0.657 nan 8.370 nan 0.000 0.416 129 L N 0.606 121.851 121.223 0.037 0.000 2.593 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.287 129 L C 2.283 179.190 176.870 0.063 0.000 1.243 129 L CA 0.215 55.064 54.840 0.014 0.000 0.890 129 L CB 0.276 42.261 42.059 -0.123 0.000 1.134 129 L HN 0.322 nan 8.230 nan 0.000 0.502 130 H N 3.027 122.108 119.070 0.018 0.000 2.390 130 H HA -0.019 4.537 4.556 0.000 0.000 0.298 130 H C 0.350 175.677 175.328 -0.000 0.000 1.106 130 H CA 1.455 57.522 56.048 0.031 0.000 1.297 130 H CB 0.337 30.127 29.762 0.046 0.000 1.375 130 H HN 0.645 nan 8.280 nan 0.000 0.509 131 A N -1.302 121.460 122.820 -0.097 0.000 2.398 131 A HA 0.466 4.786 4.320 -0.000 0.000 0.301 131 A C 1.078 178.563 177.584 -0.166 0.000 1.041 131 A CA -0.027 51.910 52.037 -0.167 0.000 0.711 131 A CB 1.362 20.277 19.000 -0.142 0.000 1.240 131 A HN 0.288 nan 8.150 nan 0.000 0.420 132 S N 0.902 116.516 115.700 -0.143 0.000 2.419 132 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 132 S C 1.701 176.186 174.600 -0.192 0.000 1.019 132 S CA 2.043 60.157 58.200 -0.143 0.000 0.982 132 S CB -0.157 62.990 63.200 -0.090 0.000 0.789 132 S HN 0.790 nan 8.310 nan 0.000 0.490 133 Q N 0.864 120.531 119.800 -0.223 0.000 2.364 133 Q HA 0.100 4.440 4.340 -0.000 0.000 0.209 133 Q C 1.751 177.399 176.000 -0.588 0.000 0.977 133 Q CA 0.746 56.377 55.803 -0.286 0.000 0.885 133 Q CB -0.487 28.122 28.738 -0.215 0.000 0.941 133 Q HN 0.577 nan 8.270 nan 0.000 0.464 134 I N 0.210 120.362 120.570 -0.698 0.000 2.454 134 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 134 I C 2.099 177.981 176.117 -0.391 0.000 1.156 134 I CA 0.991 61.726 61.300 -0.942 0.000 1.433 134 I CB -0.287 37.364 38.000 -0.581 0.000 1.082 134 I HN 0.327 nan 8.210 nan 0.000 0.432 135 Q N 0.600 120.262 119.800 -0.231 0.000 2.135 135 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 135 Q C 2.277 178.319 176.000 0.070 0.000 0.981 135 Q CA 1.671 57.443 55.803 -0.053 0.000 0.856 135 Q CB -0.403 28.281 28.738 -0.091 0.000 0.902 135 Q HN 0.652 nan 8.270 nan 0.000 0.425 136 G N -0.771 108.014 108.800 -0.024 0.000 2.679 136 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 136 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 136 G C 0.917 175.965 174.900 0.248 0.000 1.137 136 G CA -0.141 45.008 45.100 0.082 0.000 0.787 136 G HN 0.303 nan 8.290 nan 0.000 0.534 137 F N -0.660 119.309 119.950 0.032 0.000 2.661 137 F HA 0.276 4.803 4.527 -0.000 0.000 0.298 137 F C 0.523 176.174 175.800 -0.248 0.000 1.137 137 F CA -0.531 57.396 58.000 -0.122 0.000 1.454 137 F CB 0.129 39.001 39.000 -0.214 0.000 1.103 137 F HN -0.027 nan 8.300 nan 0.000 0.577 138 F N -0.194 119.848 119.950 0.154 0.000 2.497 138 F HA 0.246 4.773 4.527 -0.000 0.000 0.331 138 F C 0.946 176.782 175.800 0.060 0.000 1.060 138 F CA -0.844 57.212 58.000 0.093 0.000 0.989 138 F CB 0.655 39.694 39.000 0.065 0.000 1.245 138 F HN -0.299 nan 8.300 nan 0.000 0.486 139 D N 0.463 121.012 120.400 0.249 0.000 2.423 139 D HA 0.121 4.761 4.640 -0.000 0.000 0.212 139 D C 0.603 176.972 176.300 0.116 0.000 1.060 139 D CA 0.486 54.571 54.000 0.142 0.000 0.872 139 D CB 0.337 41.191 40.800 0.090 0.000 1.012 139 D HN 0.371 nan 8.370 nan 0.000 0.503 140 I N 0.355 121.015 120.570 0.151 0.000 2.779 140 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 140 I C -2.193 173.913 176.117 -0.018 0.000 1.134 140 I CA -1.717 59.619 61.300 0.061 0.000 1.398 140 I CB -0.057 37.992 38.000 0.082 0.000 1.404 140 I HN -0.283 nan 8.210 nan 0.000 0.587 141 P HA 0.106 nan 4.420 nan 0.000 0.268 141 P C -0.710 176.468 177.300 -0.203 0.000 1.204 141 P CA -0.043 62.936 63.100 -0.203 0.000 0.768 141 P CB 1.123 32.599 31.700 -0.374 0.000 0.842 142 V N 3.490 123.322 119.914 -0.136 0.000 2.540 142 V HA 0.259 4.379 4.120 -0.000 0.000 0.302 142 V C -0.075 176.029 176.094 0.016 0.000 1.035 142 V CA -0.473 61.761 62.300 -0.110 0.000 0.873 142 V CB 1.974 33.632 31.823 -0.276 0.000 0.992 142 V HN 0.451 nan 8.190 nan 0.000 0.428 143 D N 3.420 123.897 120.400 0.127 0.000 2.412 143 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 143 D C -0.372 175.937 176.300 0.014 0.000 1.093 143 D CA -0.145 53.939 54.000 0.140 0.000 0.850 143 D CB 1.368 42.305 40.800 0.228 0.000 1.046 143 D HN 0.486 nan 8.370 nan 0.000 0.507 144 N N 3.449 122.083 118.700 -0.109 0.000 2.558 144 N HA 0.163 4.903 4.740 -0.000 0.000 0.233 144 N C -0.525 174.652 175.510 -0.555 0.000 1.038 144 N CA -0.328 52.542 53.050 -0.299 0.000 0.934 144 N CB 0.261 38.531 38.487 -0.363 0.000 1.175 144 N HN 0.291 nan 8.380 nan 0.000 0.512 145 L N 2.602 123.669 121.223 -0.260 0.000 2.452 145 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 145 L C -0.192 176.422 176.870 -0.426 0.000 1.188 145 L CA -0.360 54.376 54.840 -0.174 0.000 0.821 145 L CB 0.311 42.402 42.059 0.054 0.000 1.102 145 L HN 0.432 nan 8.230 nan 0.000 0.470 146 Y N -0.293 120.028 120.300 0.036 0.000 2.360 146 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 146 Y C 0.772 176.670 175.900 -0.003 0.000 1.039 146 Y CA -0.757 57.325 58.100 -0.030 0.000 1.109 146 Y CB 1.769 40.188 38.460 -0.068 0.000 1.201 146 Y HN 0.635 nan 8.280 nan 0.000 0.458 147 A N 1.616 124.504 122.820 0.114 0.000 2.119 147 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 147 A C 1.930 179.536 177.584 0.038 0.000 1.152 147 A CA 0.985 53.044 52.037 0.037 0.000 0.708 147 A CB -0.480 18.490 19.000 -0.050 0.000 0.805 147 A HN 0.998 nan 8.150 nan 0.000 0.460 148 E N 0.552 120.786 120.200 0.055 0.000 2.086 148 E HA -0.230 4.120 4.350 -0.000 0.000 0.205 148 E C -0.775 175.816 176.600 -0.015 0.000 1.027 148 E CA 2.218 58.613 56.400 -0.007 0.000 0.830 148 E CB -0.739 28.918 29.700 -0.071 0.000 0.751 148 E HN 0.434 nan 8.360 nan 0.000 0.456 149 P HA -0.180 nan 4.420 nan 0.000 0.215 149 P C 0.972 178.260 177.300 -0.019 0.000 1.157 149 P CA 2.260 65.347 63.100 -0.023 0.000 0.874 149 P CB -0.132 31.569 31.700 0.001 0.000 0.790 150 A N -0.990 121.838 122.820 0.013 0.000 2.015 150 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 150 A C 2.281 179.894 177.584 0.049 0.000 1.163 150 A CA 1.366 53.420 52.037 0.029 0.000 0.646 150 A CB -1.526 17.495 19.000 0.035 0.000 0.806 150 A HN 0.036 nan 8.150 nan 0.000 0.448 151 V N 0.081 120.007 119.914 0.020 0.000 2.323 151 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 151 V C 2.534 178.650 176.094 0.037 0.000 1.041 151 V CA 1.744 64.062 62.300 0.029 0.000 1.025 151 V CB -0.768 31.043 31.823 -0.019 0.000 0.656 151 V HN 0.572 nan 8.190 nan 0.000 0.451 152 L N 0.009 121.211 121.223 -0.035 0.000 2.013 152 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 152 L C 2.602 179.371 176.870 -0.170 0.000 1.073 152 L CA 2.246 57.017 54.840 -0.115 0.000 0.753 152 L CB -0.698 41.278 42.059 -0.138 0.000 0.890 152 L HN 0.321 nan 8.230 nan 0.000 0.432 153 K N -0.585 119.748 120.400 -0.111 0.000 2.032 153 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 153 K C 2.100 178.640 176.600 -0.100 0.000 1.048 153 K CA 1.949 58.162 56.287 -0.123 0.000 0.927 153 K CB -0.357 32.106 32.500 -0.061 0.000 0.712 153 K HN 0.283 nan 8.250 nan 0.000 0.441 154 W N 1.305 122.515 121.300 -0.150 0.000 2.358 154 W HA -0.150 4.510 4.660 0.000 0.000 0.303 154 W C 1.573 177.988 176.519 -0.173 0.000 1.208 154 W CA 1.553 58.821 57.345 -0.129 0.000 1.274 154 W CB -0.107 29.297 29.460 -0.092 0.000 1.138 154 W HN 0.027 nan 8.180 nan 0.000 0.515 155 I N 0.448 121.067 120.570 0.081 0.000 2.142 155 I HA -0.354 3.816 4.170 -0.000 0.000 0.240 155 I C 2.579 178.462 176.117 -0.391 0.000 1.078 155 I CA 1.702 62.949 61.300 -0.088 0.000 1.343 155 I CB -0.688 37.288 38.000 -0.041 0.000 1.046 155 I HN -0.086 nan 8.210 nan 0.000 0.405 156 R N 0.771 120.895 120.500 -0.627 0.000 2.127 156 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 156 R C 1.768 177.801 176.300 -0.445 0.000 1.134 156 R CA 1.637 57.128 56.100 -1.015 0.000 0.975 156 R CB -0.319 29.343 30.300 -1.065 0.000 0.865 156 R HN 0.616 nan 8.270 nan 0.000 0.447 157 E N -0.809 119.160 120.200 -0.386 0.000 2.481 157 E HA 0.054 4.404 4.350 -0.000 0.000 0.198 157 E C 0.686 177.050 176.600 -0.393 0.000 1.027 157 E CA 0.067 56.289 56.400 -0.298 0.000 0.900 157 E CB 0.319 29.871 29.700 -0.247 0.000 0.993 157 E HN 0.266 nan 8.360 nan 0.000 0.482 158 N N 0.609 118.953 118.700 -0.594 0.000 2.297 158 N HA 0.224 4.964 4.740 -0.000 0.000 0.208 158 N C -0.052 175.206 175.510 -0.420 0.000 1.176 158 N CA 0.104 52.729 53.050 -0.708 0.000 0.882 158 N CB 1.307 38.810 38.487 -1.639 0.000 1.134 158 N HN 0.129 nan 8.380 nan 0.000 0.489 159 I N 1.409 121.803 120.570 -0.293 0.000 2.390 159 I HA 0.168 4.338 4.170 -0.000 0.000 0.283 159 I C 0.977 177.162 176.117 0.114 0.000 1.016 159 I CA -0.221 61.026 61.300 -0.088 0.000 1.151 159 I CB 1.826 39.732 38.000 -0.156 0.000 1.293 159 I HN -0.137 nan 8.210 nan 0.000 0.458 160 S N 3.586 119.337 115.700 0.084 0.000 2.383 160 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 160 S C 1.226 175.839 174.600 0.020 0.000 1.030 160 S CA 1.321 59.567 58.200 0.075 0.000 1.002 160 S CB -0.236 62.985 63.200 0.035 0.000 0.829 160 S HN 0.676 nan 8.310 nan 0.000 0.467 161 E N 1.758 121.982 120.200 0.039 0.000 2.416 161 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 161 E C 1.284 177.880 176.600 -0.006 0.000 1.091 161 E CA -0.070 56.322 56.400 -0.013 0.000 0.889 161 E CB -0.490 29.234 29.700 0.039 0.000 1.015 161 E HN 0.805 nan 8.360 nan 0.000 0.479 162 W N 0.629 121.918 121.300 -0.018 0.000 2.364 162 W HA -0.177 4.483 4.660 -0.000 0.000 0.281 162 W C 0.854 177.371 176.519 -0.003 0.000 1.219 162 W CA 0.500 57.834 57.345 -0.018 0.000 1.220 162 W CB -0.496 28.937 29.460 -0.045 0.000 1.127 162 W HN 0.061 nan 8.180 nan 0.000 0.556 163 R N 0.738 120.836 120.500 -0.669 0.000 2.280 163 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 163 R C 0.815 176.979 176.300 -0.227 0.000 1.043 163 R CA 0.844 56.563 56.100 -0.635 0.000 1.006 163 R CB -0.233 29.536 30.300 -0.885 0.000 0.885 163 R HN 0.211 nan 8.270 nan 0.000 0.467 164 N N 0.123 118.744 118.700 -0.132 0.000 2.365 164 N HA 0.054 4.794 4.740 -0.000 0.000 0.257 164 N C -0.123 175.397 175.510 0.017 0.000 1.287 164 N CA -0.086 52.934 53.050 -0.050 0.000 0.882 164 N CB 0.912 39.361 38.487 -0.063 0.000 1.250 164 N HN 0.175 nan 8.380 nan 0.000 0.507 165 C N -0.213 119.127 119.300 0.066 0.000 2.345 165 C HA 0.716 5.176 4.460 -0.000 0.000 0.369 165 C C 0.672 175.724 174.990 0.104 0.000 1.273 165 C CA -0.280 58.801 59.018 0.106 0.000 2.310 165 C CB 0.832 28.665 27.740 0.155 0.000 2.219 165 C HN 0.125 nan 8.230 nan 0.000 0.587 166 T N 2.701 117.322 114.554 0.112 0.000 2.792 166 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 166 T C -0.294 174.489 174.700 0.138 0.000 0.990 166 T CA -0.128 62.036 62.100 0.108 0.000 0.960 166 T CB 0.799 69.710 68.868 0.072 0.000 0.939 166 T HN 0.543 nan 8.240 nan 0.000 0.439 167 I N 4.118 124.781 120.570 0.156 0.000 2.352 167 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 167 I C 0.015 176.238 176.117 0.177 0.000 1.036 167 I CA -0.638 60.757 61.300 0.159 0.000 1.336 167 I CB 0.589 38.676 38.000 0.145 0.000 1.407 167 I HN 0.315 nan 8.210 nan 0.000 0.497 168 V N 5.000 125.008 119.914 0.156 0.000 2.495 168 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 168 V C 0.377 176.557 176.094 0.142 0.000 1.031 168 V CA -0.737 61.656 62.300 0.155 0.000 0.871 168 V CB 1.806 33.711 31.823 0.137 0.000 0.988 168 V HN 0.806 nan 8.190 nan 0.000 0.432 169 S N 5.572 121.360 115.700 0.148 0.000 2.513 169 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 169 S C -1.214 173.459 174.600 0.123 0.000 1.254 169 S CA -1.308 56.964 58.200 0.120 0.000 1.053 169 S CB 1.302 64.568 63.200 0.110 0.000 0.958 169 S HN 0.685 nan 8.310 nan 0.000 0.491 170 P HA 0.080 nan 4.420 nan 0.000 0.229 170 P C -0.386 176.983 177.300 0.116 0.000 1.160 170 P CA 0.775 63.947 63.100 0.120 0.000 0.777 170 P CB -0.165 31.609 31.700 0.123 0.000 0.814 171 D N -2.809 117.660 120.400 0.115 0.000 2.664 171 D HA 0.432 5.072 4.640 -0.000 0.000 0.292 171 D C 0.802 177.173 176.300 0.118 0.000 1.214 171 D CA -0.906 53.170 54.000 0.127 0.000 0.932 171 D CB 0.044 40.915 40.800 0.118 0.000 1.420 171 D HN -0.181 nan 8.370 nan 0.000 0.471 172 A N -0.207 122.687 122.820 0.124 0.000 1.930 172 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 172 A C 1.997 179.601 177.584 0.035 0.000 1.175 172 A CA 1.821 53.896 52.037 0.063 0.000 0.627 172 A CB -1.472 17.535 19.000 0.010 0.000 0.815 172 A HN 0.666 nan 8.150 nan 0.000 0.443 173 G N -0.746 108.079 108.800 0.041 0.000 2.509 173 G HA2 0.114 4.074 3.960 -0.000 0.000 0.218 173 G HA3 0.114 4.074 3.960 -0.000 0.000 0.218 173 G C 1.192 176.082 174.900 -0.017 0.000 1.124 173 G CA 1.029 46.133 45.100 0.006 0.000 0.776 173 G HN 0.732 nan 8.290 nan 0.000 0.547 174 G N 0.018 108.824 108.800 0.011 0.000 3.141 174 G HA2 0.367 4.327 3.960 -0.000 0.000 0.218 174 G HA3 0.367 4.327 3.960 -0.000 0.000 0.218 174 G C 1.586 176.478 174.900 -0.013 0.000 1.170 174 G CA 1.026 46.126 45.100 -0.000 0.000 0.769 174 G HN 0.470 nan 8.290 nan 0.000 0.546 175 A N 1.565 124.373 122.820 -0.019 0.000 1.865 175 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 175 A C 2.245 179.749 177.584 -0.133 0.000 1.191 175 A CA 1.903 53.908 52.037 -0.053 0.000 0.623 175 A CB -0.378 18.596 19.000 -0.043 0.000 0.826 175 A HN 0.339 nan 8.150 nan 0.000 0.444 176 K N -0.986 119.341 120.400 -0.121 0.000 2.020 176 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 176 K C 2.448 178.966 176.600 -0.137 0.000 1.050 176 K CA 1.816 58.020 56.287 -0.140 0.000 0.929 176 K CB -0.246 32.187 32.500 -0.111 0.000 0.714 176 K HN 0.492 nan 8.250 nan 0.000 0.443 177 R N 1.037 121.475 120.500 -0.103 0.000 2.096 177 R HA -0.171 4.168 4.340 -0.000 0.000 0.240 177 R C 2.300 178.552 176.300 -0.080 0.000 1.139 177 R CA 2.157 58.203 56.100 -0.089 0.000 0.952 177 R CB -0.403 29.863 30.300 -0.057 0.000 0.854 177 R HN 0.252 nan 8.270 nan 0.000 0.436 178 V N -0.697 119.180 119.914 -0.062 0.000 2.358 178 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 178 V C 2.388 178.437 176.094 -0.076 0.000 1.047 178 V CA 2.173 64.458 62.300 -0.025 0.000 1.035 178 V CB -1.393 30.463 31.823 0.055 0.000 0.658 178 V HN 0.575 nan 8.190 nan 0.000 0.452 179 T N -1.957 112.456 114.554 -0.235 0.000 2.788 179 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 179 T C 2.113 176.709 174.700 -0.173 0.000 1.044 179 T CA 2.045 63.932 62.100 -0.355 0.000 1.139 179 T CB -0.823 67.681 68.868 -0.607 0.000 0.867 179 T HN 0.597 nan 8.240 nan 0.000 0.454 180 S N 0.951 116.562 115.700 -0.148 0.000 2.368 180 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 180 S C 2.021 176.573 174.600 -0.081 0.000 1.030 180 S CA 1.098 59.228 58.200 -0.118 0.000 0.999 180 S CB -0.619 62.497 63.200 -0.140 0.000 0.844 180 S HN 0.615 nan 8.310 nan 0.000 0.459 181 I N 1.436 121.969 120.570 -0.061 0.000 2.286 181 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 181 I C 2.818 178.945 176.117 0.017 0.000 1.104 181 I CA 0.980 62.264 61.300 -0.027 0.000 1.397 181 I CB -0.565 37.428 38.000 -0.012 0.000 1.072 181 I HN 0.368 nan 8.210 nan 0.000 0.417 182 A N 0.709 123.552 122.820 0.039 0.000 1.902 182 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 182 A C 1.915 179.547 177.584 0.080 0.000 1.181 182 A CA 2.077 54.171 52.037 0.095 0.000 0.623 182 A CB -0.533 18.566 19.000 0.164 0.000 0.818 182 A HN 0.332 nan 8.150 nan 0.000 0.443 183 D N -0.649 119.771 120.400 0.034 0.000 2.117 183 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 183 D C 2.188 178.505 176.300 0.028 0.000 0.982 183 D CA 1.010 55.026 54.000 0.027 0.000 0.828 183 D CB -0.356 40.438 40.800 -0.011 0.000 0.967 183 D HN 0.404 nan 8.370 nan 0.000 0.464 184 R N 0.077 120.581 120.500 0.008 0.000 2.083 184 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 184 R C 2.332 178.660 176.300 0.046 0.000 1.137 184 R CA 0.763 56.865 56.100 0.004 0.000 0.951 184 R CB -0.280 29.999 30.300 -0.034 0.000 0.851 184 R HN 0.216 nan 8.270 nan 0.000 0.434 185 L N 0.211 121.483 121.223 0.081 0.000 2.478 185 L HA -0.025 4.315 4.340 -0.000 0.000 0.223 185 L C 0.603 177.611 176.870 0.231 0.000 1.140 185 L CA 0.272 55.231 54.840 0.198 0.000 0.842 185 L CB -0.442 41.752 42.059 0.225 0.000 0.953 185 L HN 0.458 nan 8.230 nan 0.000 0.452 186 N N 0.630 119.411 118.700 0.136 0.000 2.746 186 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 186 N C -0.481 175.089 175.510 0.099 0.000 1.055 186 N CA 0.329 53.441 53.050 0.103 0.000 0.699 186 N CB -0.500 38.039 38.487 0.085 0.000 0.919 186 N HN 0.246 nan 8.380 nan 0.000 0.548 187 V N -2.943 117.042 119.914 0.117 0.000 3.145 187 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 187 V C 0.064 176.233 176.094 0.125 0.000 1.238 187 V CA -0.852 61.514 62.300 0.109 0.000 1.066 187 V CB 1.635 33.536 31.823 0.131 0.000 1.144 187 V HN -0.007 nan 8.190 nan 0.000 0.465 188 D N 0.779 121.242 120.400 0.105 0.000 2.354 188 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 188 D C -0.521 175.884 176.300 0.175 0.000 1.138 188 D CA 0.292 54.349 54.000 0.095 0.000 0.958 188 D CB 1.461 42.262 40.800 0.002 0.000 1.144 188 D HN 0.701 nan 8.370 nan 0.000 0.458 189 F N -1.350 118.622 119.950 0.036 0.000 2.593 189 F HA 0.822 5.349 4.527 -0.000 0.000 0.320 189 F C -1.055 174.769 175.800 0.039 0.000 1.060 189 F CA -1.108 56.915 58.000 0.039 0.000 0.940 189 F CB 1.424 40.442 39.000 0.030 0.000 1.268 189 F HN 0.360 nan 8.300 nan 0.000 0.475 190 A N 2.332 125.208 122.820 0.094 0.000 2.566 190 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 190 A C -2.299 175.391 177.584 0.178 0.000 1.112 190 A CA -0.897 51.140 52.037 -0.000 0.000 0.707 190 A CB 1.869 20.862 19.000 -0.011 0.000 1.302 190 A HN 1.215 nan 8.150 nan 0.000 0.409 191 L N 0.867 122.170 121.223 0.133 0.000 2.438 191 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 191 L C -1.601 175.344 176.870 0.125 0.000 0.972 191 L CA -0.441 54.494 54.840 0.158 0.000 0.831 191 L CB 1.440 43.612 42.059 0.188 0.000 1.273 191 L HN 0.684 nan 8.230 nan 0.000 0.405 192 I N 3.624 124.272 120.570 0.129 0.000 2.428 192 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 192 I C -0.886 175.335 176.117 0.173 0.000 0.985 192 I CA -0.325 61.051 61.300 0.126 0.000 1.260 192 I CB 1.313 39.375 38.000 0.104 0.000 1.389 192 I HN 0.639 nan 8.210 nan 0.000 0.484 193 H N 5.748 124.849 119.070 0.051 0.000 2.782 193 H HA 0.404 4.960 4.556 -0.000 0.000 0.347 193 H C -1.116 174.232 175.328 0.034 0.000 1.038 193 H CA -0.959 55.115 56.048 0.043 0.000 1.255 193 H CB 1.287 31.073 29.762 0.041 0.000 1.623 193 H HN 0.401 nan 8.280 nan 0.000 0.525 194 K N 4.033 124.172 120.400 -0.434 0.000 2.248 194 K HA 0.216 4.536 4.320 -0.000 0.000 0.281 194 K C -0.387 175.794 176.600 -0.699 0.000 1.054 194 K CA -0.404 55.630 56.287 -0.421 0.000 0.903 194 K CB 0.699 33.087 32.500 -0.186 0.000 1.077 194 K HN 0.737 nan 8.250 nan 0.000 0.474 204 R N 0.859 121.317 120.500 -0.069 0.000 2.561 204 R HA 0.446 4.785 4.340 -0.000 0.000 0.266 204 R C -0.974 175.283 176.300 -0.072 0.000 1.091 204 R CA -0.562 55.510 56.100 -0.048 0.000 0.927 204 R CB 1.658 31.942 30.300 -0.026 0.000 1.240 204 R HN 0.054 nan 8.270 nan 0.000 0.449 205 M N 3.666 123.244 119.600 -0.037 0.000 2.277 205 M HA 0.367 4.847 4.480 -0.000 0.000 0.350 205 M C -0.372 175.926 176.300 -0.004 0.000 1.180 205 M CA -0.780 54.501 55.300 -0.033 0.000 1.103 205 M CB 1.742 34.349 32.600 0.011 0.000 1.577 205 M HN 0.416 nan 8.290 nan 0.000 0.459 206 V N 2.043 121.965 119.914 0.013 0.000 2.656 206 V HA 0.728 4.848 4.120 -0.000 0.000 0.307 206 V C -1.281 174.856 176.094 0.071 0.000 1.051 206 V CA -1.023 61.307 62.300 0.050 0.000 0.893 206 V CB 1.762 33.631 31.823 0.077 0.000 0.999 206 V HN 0.777 nan 8.190 nan 0.000 0.426 207 L N 6.037 127.292 121.223 0.054 0.000 2.313 207 L HA 0.861 5.201 4.340 -0.000 0.000 0.283 207 L C -0.283 176.609 176.870 0.036 0.000 1.013 207 L CA -0.363 54.508 54.840 0.052 0.000 0.816 207 L CB 1.821 43.903 42.059 0.039 0.000 1.236 207 L HN 0.889 nan 8.230 nan 0.000 0.419 208 V N 2.628 122.562 119.914 0.034 0.000 2.459 208 V HA 1.077 5.197 4.120 -0.000 0.000 0.295 208 V C 0.223 176.285 176.094 -0.055 0.000 1.029 208 V CA 0.112 62.412 62.300 -0.000 0.000 0.874 208 V CB 0.548 32.381 31.823 0.016 0.000 0.985 208 V HN 1.364 nan 8.190 nan 0.000 0.438 209 G N 2.828 111.571 108.800 -0.095 0.000 2.576 209 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 209 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 209 G C -1.288 173.553 174.900 -0.097 0.000 1.242 209 G CA -0.268 44.733 45.100 -0.165 0.000 0.819 209 G HN 1.314 nan 8.290 nan 0.000 0.655 210 D N -0.570 119.768 120.400 -0.103 0.000 2.249 210 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 210 D C 1.361 177.640 176.300 -0.033 0.000 1.114 210 D CA 0.469 54.435 54.000 -0.056 0.000 0.854 210 D CB 1.547 42.315 40.800 -0.052 0.000 1.132 210 D HN 1.201 nan 8.370 nan 0.000 0.461 211 V N 1.141 121.049 119.914 -0.010 0.000 3.432 211 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 211 V C 0.721 176.823 176.094 0.014 0.000 1.464 211 V CA -0.589 61.718 62.300 0.012 0.000 1.046 211 V CB -0.606 31.233 31.823 0.027 0.000 0.887 211 V HN 0.386 nan 8.190 nan 0.000 0.441 212 K N 2.161 122.563 120.400 0.004 0.000 2.472 212 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 212 K C 0.216 176.820 176.600 0.007 0.000 1.028 212 K CA 1.035 57.325 56.287 0.004 0.000 1.045 212 K CB -0.125 32.373 32.500 -0.003 0.000 0.902 212 K HN 0.546 nan 8.250 nan 0.000 0.478 213 D N 2.061 122.467 120.400 0.010 0.000 2.882 213 D HA -0.222 4.418 4.640 -0.000 0.000 0.229 213 D C -0.514 175.798 176.300 0.020 0.000 1.167 213 D CA 1.146 55.154 54.000 0.012 0.000 0.759 213 D CB -0.442 40.361 40.800 0.005 0.000 1.088 213 D HN 0.589 nan 8.370 nan 0.000 0.425 214 R N -0.508 120.010 120.500 0.031 0.000 2.854 214 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 214 R C -0.175 176.172 176.300 0.077 0.000 0.994 214 R CA -0.909 55.219 56.100 0.047 0.000 0.945 214 R CB 2.033 32.359 30.300 0.043 0.000 1.194 214 R HN -0.170 nan 8.270 nan 0.000 0.476 215 V N 1.965 121.944 119.914 0.109 0.000 2.572 215 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 215 V C 0.229 176.431 176.094 0.181 0.000 1.039 215 V CA -0.015 62.390 62.300 0.175 0.000 1.055 215 V CB 1.057 33.020 31.823 0.233 0.000 0.969 215 V HN 0.849 nan 8.190 nan 0.000 0.482 216 A N 7.076 130.016 122.820 0.200 0.000 2.304 216 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 216 A C -0.513 177.234 177.584 0.273 0.000 1.195 216 A CA -0.550 51.602 52.037 0.191 0.000 0.826 216 A CB 0.445 19.529 19.000 0.140 0.000 1.184 216 A HN 0.776 nan 8.150 nan 0.000 0.496 217 I N 3.520 124.233 120.570 0.239 0.000 2.390 217 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 217 I C -0.665 175.568 176.117 0.193 0.000 1.016 217 I CA -0.345 61.106 61.300 0.252 0.000 1.151 217 I CB 1.306 39.423 38.000 0.195 0.000 1.293 217 I HN 0.495 nan 8.210 nan 0.000 0.458 218 L N 6.968 128.315 121.223 0.206 0.000 2.418 218 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 218 L C -0.325 176.612 176.870 0.110 0.000 1.135 218 L CA -0.139 54.800 54.840 0.166 0.000 0.870 218 L CB 0.757 42.940 42.059 0.207 0.000 1.154 218 L HN 0.355 nan 8.230 nan 0.000 0.462 219 V N 3.164 123.131 119.914 0.089 0.000 2.444 219 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 219 V C -0.585 175.536 176.094 0.044 0.000 1.022 219 V CA -0.495 61.835 62.300 0.049 0.000 0.850 219 V CB 1.839 33.687 31.823 0.041 0.000 0.992 219 V HN 0.660 nan 8.190 nan 0.000 0.426 220 D N 1.553 121.969 120.400 0.027 0.000 2.610 220 D HA 0.331 4.971 4.640 -0.000 0.000 0.271 220 D C 0.358 176.669 176.300 0.019 0.000 1.174 220 D CA -0.343 53.678 54.000 0.036 0.000 0.949 220 D CB 2.334 43.170 40.800 0.059 0.000 1.430 220 D HN 0.570 nan 8.370 nan 0.000 0.467 221 D N -0.003 120.430 120.400 0.055 0.000 2.277 221 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 221 D C 0.793 177.149 176.300 0.092 0.000 0.962 221 D CA 0.749 54.793 54.000 0.075 0.000 0.865 221 D CB 0.155 41.049 40.800 0.157 0.000 0.939 221 D HN 0.510 nan 8.370 nan 0.000 0.510 222 M N -1.858 117.791 119.600 0.081 0.000 2.603 222 M HA 0.701 5.181 4.480 -0.000 0.000 0.275 222 M C -2.236 174.053 176.300 -0.019 0.000 1.226 222 M CA -1.112 54.211 55.300 0.038 0.000 0.870 222 M CB 2.784 35.429 32.600 0.076 0.000 1.716 222 M HN -0.185 nan 8.290 nan 0.000 0.482 223 A N 1.510 124.261 122.820 -0.115 0.000 2.335 223 A HA 0.640 4.960 4.320 -0.000 0.000 0.304 223 A C -1.061 176.442 177.584 -0.135 0.000 1.118 223 A CA -0.423 51.568 52.037 -0.077 0.000 0.757 223 A CB 1.247 20.244 19.000 -0.005 0.000 1.188 223 A HN 0.952 nan 8.150 nan 0.000 0.460 224 D N 1.354 121.741 120.400 -0.021 0.000 2.736 224 D HA 0.004 4.644 4.640 -0.000 0.000 0.251 224 D C 2.109 178.462 176.300 0.088 0.000 1.348 224 D CA 1.831 55.824 54.000 -0.011 0.000 1.160 224 D CB 0.087 40.871 40.800 -0.027 0.000 0.928 224 D HN 0.481 nan 8.370 nan 0.000 0.228 225 T N -1.491 113.109 114.554 0.075 0.000 3.007 225 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 225 T C 1.579 176.361 174.700 0.136 0.000 1.107 225 T CA 1.043 63.202 62.100 0.097 0.000 1.118 225 T CB -0.812 68.094 68.868 0.063 0.000 0.889 225 T HN 0.451 nan 8.240 nan 0.000 0.506 226 C N 0.400 119.791 119.300 0.152 0.000 4.593 226 C HA -0.161 4.299 4.460 -0.000 0.000 0.263 226 C C 2.480 177.589 174.990 0.199 0.000 1.378 226 C CA -0.229 58.904 59.018 0.192 0.000 1.666 226 C CB -2.370 25.508 27.740 0.229 0.000 1.603 226 C HN 0.803 nan 8.230 nan 0.000 0.704 227 G N 0.235 109.132 108.800 0.161 0.000 2.469 227 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 227 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 227 G C 1.320 176.356 174.900 0.227 0.000 1.150 227 G CA 1.995 47.207 45.100 0.187 0.000 0.763 227 G HN 0.613 nan 8.290 nan 0.000 0.561 228 T N 1.619 116.262 114.554 0.147 0.000 2.770 228 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 228 T C 2.474 177.295 174.700 0.202 0.000 1.039 228 T CA 1.285 63.465 62.100 0.133 0.000 1.142 228 T CB -0.246 68.676 68.868 0.090 0.000 0.868 228 T HN 0.527 nan 8.240 nan 0.000 0.435 229 I N -0.219 120.494 120.570 0.240 0.000 2.394 229 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 229 I C 2.373 178.746 176.117 0.426 0.000 1.136 229 I CA 0.951 62.456 61.300 0.342 0.000 1.425 229 I CB -1.061 37.145 38.000 0.344 0.000 1.079 229 I HN 0.186 nan 8.210 nan 0.000 0.425 230 C N 1.202 120.708 119.300 0.343 0.000 2.446 230 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 230 C C 2.757 177.722 174.990 -0.041 0.000 1.275 230 C CA 1.132 60.214 59.018 0.107 0.000 1.727 230 C CB -1.509 26.305 27.740 0.123 0.000 2.010 230 C HN 0.571 nan 8.230 nan 0.000 0.486 231 H N 0.781 119.861 119.070 0.017 0.000 2.389 231 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 231 H C 2.357 177.681 175.328 -0.006 0.000 1.081 231 H CA 1.746 57.791 56.048 -0.005 0.000 1.345 231 H CB -0.357 29.411 29.762 0.010 0.000 1.393 231 H HN 0.452 nan 8.280 nan 0.000 0.520 232 A N 0.789 123.700 122.820 0.153 0.000 1.933 232 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 232 A C 2.517 180.131 177.584 0.049 0.000 1.175 232 A CA 1.591 53.693 52.037 0.108 0.000 0.628 232 A CB -1.056 18.030 19.000 0.144 0.000 0.814 232 A HN 0.471 nan 8.150 nan 0.000 0.444 233 A N 0.066 122.875 122.820 -0.017 0.000 1.902 233 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 233 A C 1.783 179.272 177.584 -0.159 0.000 1.181 233 A CA 1.870 53.814 52.037 -0.155 0.000 0.623 233 A CB -0.568 18.076 19.000 -0.594 0.000 0.818 233 A HN 0.472 nan 8.150 nan 0.000 0.443 234 D N -0.394 119.908 120.400 -0.163 0.000 2.097 234 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 234 D C 1.903 178.165 176.300 -0.064 0.000 0.989 234 D CA 1.753 55.676 54.000 -0.128 0.000 0.827 234 D CB -0.264 40.450 40.800 -0.143 0.000 0.966 234 D HN 0.490 nan 8.370 nan 0.000 0.456 235 K N 0.643 121.027 120.400 -0.026 0.000 2.063 235 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 235 K C 2.189 178.790 176.600 0.002 0.000 1.048 235 K CA 0.812 57.101 56.287 0.002 0.000 0.928 235 K CB -0.305 32.214 32.500 0.032 0.000 0.713 235 K HN 0.092 nan 8.250 nan 0.000 0.442 236 L N 0.141 121.366 121.223 0.004 0.000 2.072 236 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 236 L C 2.309 179.178 176.870 -0.001 0.000 1.079 236 L CA 0.907 55.756 54.840 0.014 0.000 0.752 236 L CB -0.392 41.688 42.059 0.036 0.000 0.906 236 L HN 0.189 nan 8.230 nan 0.000 0.436 237 L N -0.838 120.371 121.223 -0.024 0.000 2.042 237 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 237 L C 2.687 179.543 176.870 -0.023 0.000 1.076 237 L CA 1.268 56.090 54.840 -0.031 0.000 0.749 237 L CB -0.590 41.434 42.059 -0.058 0.000 0.893 237 L HN 0.233 nan 8.230 nan 0.000 0.432 238 S N -0.153 115.532 115.700 -0.024 0.000 2.419 238 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 238 S C 1.819 176.414 174.600 -0.008 0.000 1.019 238 S CA 1.192 59.382 58.200 -0.017 0.000 0.982 238 S CB -0.192 62.999 63.200 -0.015 0.000 0.789 238 S HN 0.513 nan 8.310 nan 0.000 0.490 239 A N -0.061 122.757 122.820 -0.003 0.000 2.275 239 A HA 0.545 4.865 4.320 -0.000 0.000 0.212 239 A C 1.517 179.101 177.584 0.001 0.000 1.201 239 A CA 0.643 52.681 52.037 0.001 0.000 0.843 239 A CB -0.443 18.560 19.000 0.006 0.000 0.873 239 A HN 0.792 nan 8.150 nan 0.000 0.492 240 G N -1.826 106.974 108.800 -0.001 0.000 2.159 240 G HA2 0.134 4.094 3.960 -0.000 0.000 0.227 240 G HA3 0.134 4.094 3.960 -0.000 0.000 0.227 240 G C 0.460 175.365 174.900 0.008 0.000 0.986 240 G CA 0.085 45.186 45.100 0.001 0.000 0.651 240 G HN 1.566 nan 8.290 nan 0.000 0.523 241 A N 0.120 122.948 122.820 0.013 0.000 2.531 241 A HA 0.579 4.899 4.320 -0.000 0.000 0.236 241 A C 1.615 179.213 177.584 0.023 0.000 1.062 241 A CA 1.678 53.731 52.037 0.028 0.000 0.760 241 A CB 0.213 19.236 19.000 0.039 0.000 0.995 241 A HN 0.713 nan 8.150 nan 0.000 0.501 242 T N 1.955 116.531 114.554 0.037 0.000 2.732 242 T HA 0.018 4.368 4.350 -0.000 0.000 0.261 242 T C 0.848 175.564 174.700 0.026 0.000 1.040 242 T CA 1.769 63.889 62.100 0.033 0.000 1.145 242 T CB -0.173 68.725 68.868 0.050 0.000 0.866 242 T HN 0.881 nan 8.240 nan 0.000 0.427 243 R N -0.468 120.059 120.500 0.045 0.000 2.710 243 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 243 R C -2.201 174.120 176.300 0.036 0.000 1.021 243 R CA -0.850 55.252 56.100 0.003 0.000 0.889 243 R CB 1.450 31.731 30.300 -0.032 0.000 1.243 243 R HN -0.044 nan 8.270 nan 0.000 0.464 244 V N 1.840 121.739 119.914 -0.025 0.000 2.495 244 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 244 V C -1.176 174.955 176.094 0.062 0.000 1.031 244 V CA -0.665 61.688 62.300 0.087 0.000 0.871 244 V CB 1.268 33.132 31.823 0.069 0.000 0.988 244 V HN 0.589 nan 8.190 nan 0.000 0.432 245 Y N 1.894 122.347 120.300 0.255 0.000 2.487 245 Y HA 0.789 5.339 4.550 -0.000 0.000 0.337 245 Y C 0.360 176.360 175.900 0.167 0.000 1.076 245 Y CA -0.708 57.525 58.100 0.221 0.000 1.115 245 Y CB 2.145 40.720 38.460 0.191 0.000 1.235 245 Y HN 0.698 nan 8.280 nan 0.000 0.468 246 A N 3.308 126.199 122.820 0.119 0.000 2.343 246 A HA 0.799 5.119 4.320 -0.000 0.000 0.308 246 A C -1.283 176.245 177.584 -0.095 0.000 1.092 246 A CA -0.578 51.436 52.037 -0.038 0.000 0.751 246 A CB 0.356 19.149 19.000 -0.345 0.000 1.203 246 A HN 0.711 nan 8.150 nan 0.000 0.452 247 I N 4.241 124.772 120.570 -0.064 0.000 2.411 247 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 247 I C -1.089 174.966 176.117 -0.103 0.000 1.012 247 I CA -0.558 60.658 61.300 -0.141 0.000 1.119 247 I CB 1.384 39.288 38.000 -0.160 0.000 1.261 247 I HN 0.353 nan 8.210 nan 0.000 0.448 248 L N 4.432 125.581 121.223 -0.123 0.000 2.333 248 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 248 L C 1.245 178.015 176.870 -0.166 0.000 1.010 248 L CA -0.398 54.376 54.840 -0.110 0.000 0.818 248 L CB 1.280 43.284 42.059 -0.092 0.000 1.306 248 L HN 0.593 nan 8.230 nan 0.000 0.430 249 T N -0.742 113.685 114.554 -0.212 0.000 2.770 249 T HA -0.013 4.337 4.350 -0.000 0.000 0.258 249 T C 0.558 174.999 174.700 -0.431 0.000 1.039 249 T CA 0.824 62.706 62.100 -0.363 0.000 1.143 249 T CB -0.083 68.514 68.868 -0.451 0.000 0.866 249 T HN 0.474 nan 8.240 nan 0.000 0.428 250 H N 0.946 119.953 119.070 -0.105 0.000 2.640 250 H HA 0.491 5.047 4.556 -0.000 0.000 0.297 250 H C 0.326 175.472 175.328 -0.302 0.000 1.073 250 H CA -0.485 55.472 56.048 -0.153 0.000 1.305 250 H CB 0.820 30.518 29.762 -0.107 0.000 1.404 250 H HN 0.429 nan 8.280 nan 0.000 0.459 251 G N 3.817 112.427 108.800 -0.316 0.000 2.807 251 G HA2 0.271 4.231 3.960 -0.000 0.000 0.316 251 G HA3 0.271 4.231 3.960 -0.000 0.000 0.316 251 G C 0.921 175.316 174.900 -0.841 0.000 0.900 251 G CA -0.353 44.202 45.100 -0.908 0.000 1.499 251 G HN 0.615 nan 8.290 nan 0.000 0.484 252 I N 1.449 121.611 120.570 -0.680 0.000 2.235 252 I HA 0.077 4.247 4.170 -0.000 0.000 0.241 252 I C 0.975 176.987 176.117 -0.175 0.000 1.085 252 I CA 0.377 61.482 61.300 -0.326 0.000 1.378 252 I CB -0.298 37.583 38.000 -0.199 0.000 1.076 252 I HN 0.510 nan 8.210 nan 0.000 0.415 253 F N 1.747 121.696 119.950 -0.003 0.000 3.027 253 F HA -0.234 4.293 4.527 -0.000 0.000 0.276 253 F C 1.009 176.809 175.800 0.001 0.000 0.967 253 F CA -0.213 57.788 58.000 0.002 0.000 0.929 253 F CB -1.794 37.209 39.000 0.005 0.000 0.873 253 F HN 0.255 nan 8.300 nan 0.000 0.787 254 S N 0.021 115.797 115.700 0.127 0.000 2.681 254 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 254 S C 1.133 175.774 174.600 0.069 0.000 1.209 254 S CA -0.156 58.086 58.200 0.070 0.000 0.988 254 S CB 1.705 64.915 63.200 0.016 0.000 1.006 254 S HN 1.528 nan 8.310 nan 0.000 0.558 255 G N 1.452 110.277 108.800 0.041 0.000 2.622 255 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.307 255 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.307 255 G C -1.712 173.211 174.900 0.038 0.000 1.226 255 G CA 0.124 45.244 45.100 0.033 0.000 0.997 255 G HN 0.910 nan 8.290 nan 0.000 0.551 256 P HA 0.464 nan 4.420 nan 0.000 0.254 256 P C 1.264 178.594 177.300 0.050 0.000 1.494 256 P CA 1.217 64.338 63.100 0.036 0.000 0.961 256 P CB 0.151 31.872 31.700 0.035 0.000 1.493 257 A N 1.018 123.884 122.820 0.076 0.000 1.883 257 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 257 A C 2.010 179.601 177.584 0.011 0.000 1.186 257 A CA 1.362 53.459 52.037 0.100 0.000 0.624 257 A CB -1.050 18.085 19.000 0.226 0.000 0.822 257 A HN 0.087 nan 8.150 nan 0.000 0.444 258 I N 0.224 120.777 120.570 -0.028 0.000 2.252 258 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 258 I C 2.572 178.665 176.117 -0.039 0.000 1.102 258 I CA 1.632 62.881 61.300 -0.085 0.000 1.385 258 I CB -1.599 36.366 38.000 -0.058 0.000 1.064 258 I HN 0.220 nan 8.210 nan 0.000 0.414 259 S N 0.436 116.128 115.700 -0.014 0.000 2.368 259 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 259 S C 2.142 176.748 174.600 0.011 0.000 1.030 259 S CA 1.188 59.386 58.200 -0.003 0.000 0.999 259 S CB -0.189 63.010 63.200 -0.002 0.000 0.844 259 S HN 0.303 nan 8.310 nan 0.000 0.459 260 R N 0.784 121.301 120.500 0.028 0.000 2.081 260 R HA 0.090 4.430 4.340 -0.000 0.000 0.235 260 R C 2.057 178.403 176.300 0.076 0.000 1.131 260 R CA 1.185 57.317 56.100 0.054 0.000 0.960 260 R CB -0.379 29.975 30.300 0.089 0.000 0.856 260 R HN 0.408 nan 8.270 nan 0.000 0.436 261 I N 0.512 121.122 120.570 0.067 0.000 2.353 261 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 261 I C 1.412 177.580 176.117 0.086 0.000 1.119 261 I CA 0.865 62.231 61.300 0.111 0.000 1.417 261 I CB -0.248 37.723 38.000 -0.047 0.000 1.078 261 I HN 0.167 nan 8.210 nan 0.000 0.421 262 N N 1.136 119.850 118.700 0.024 0.000 2.364 262 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 262 N C 0.994 176.512 175.510 0.013 0.000 1.022 262 N CA 1.192 54.252 53.050 0.016 0.000 0.883 262 N CB -0.450 38.039 38.487 0.004 0.000 0.965 262 N HN 0.527 nan 8.380 nan 0.000 0.438 263 N N -0.668 118.037 118.700 0.009 0.000 2.205 263 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 263 N C -0.050 175.432 175.510 -0.047 0.000 1.128 263 N CA -0.317 52.723 53.050 -0.017 0.000 0.867 263 N CB 0.796 39.271 38.487 -0.020 0.000 0.996 263 N HN 0.061 nan 8.380 nan 0.000 0.503 264 A N 0.483 123.281 122.820 -0.037 0.000 2.252 264 A HA 0.318 4.638 4.320 -0.000 0.000 0.305 264 A C 0.929 178.392 177.584 -0.202 0.000 1.097 264 A CA -0.676 51.265 52.037 -0.160 0.000 0.849 264 A CB 0.301 19.182 19.000 -0.197 0.000 1.142 264 A HN 0.499 nan 8.150 nan 0.000 0.499 265 C N -1.183 117.900 119.300 -0.362 0.000 2.305 265 C HA 0.542 5.002 4.460 -0.000 0.000 0.361 265 C C 0.118 174.945 174.990 -0.273 0.000 1.312 265 C CA -1.008 57.850 59.018 -0.267 0.000 1.705 265 C CB -2.911 24.686 27.740 -0.238 0.000 1.882 265 C HN 0.417 nan 8.230 nan 0.000 0.587 266 F N 1.402 121.311 119.950 -0.068 0.000 2.443 266 F HA 0.252 4.779 4.527 -0.000 0.000 0.353 266 F C 1.798 177.513 175.800 -0.142 0.000 1.101 266 F CA -0.071 57.871 58.000 -0.096 0.000 1.226 266 F CB 0.736 39.700 39.000 -0.059 0.000 1.140 266 F HN 0.206 nan 8.300 nan 0.000 0.557 267 E N 2.359 122.518 120.200 -0.068 0.000 2.072 267 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 267 E C -0.226 176.339 176.600 -0.059 0.000 0.982 267 E CA 1.043 57.320 56.400 -0.205 0.000 0.803 267 E CB 0.267 29.576 29.700 -0.651 0.000 0.755 267 E HN 0.637 nan 8.360 nan 0.000 0.453 268 A N -0.870 121.938 122.820 -0.021 0.000 2.594 268 A HA 0.543 4.863 4.320 -0.000 0.000 0.296 268 A C -1.643 175.937 177.584 -0.007 0.000 1.061 268 A CA -0.726 51.372 52.037 0.101 0.000 0.689 268 A CB 1.762 20.953 19.000 0.319 0.000 1.280 268 A HN -0.033 nan 8.150 nan 0.000 0.406 269 V N 1.852 121.693 119.914 -0.123 0.000 2.357 269 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 269 V C -0.397 175.591 176.094 -0.177 0.000 1.018 269 V CA -0.507 61.644 62.300 -0.249 0.000 0.841 269 V CB 1.299 32.919 31.823 -0.340 0.000 0.991 269 V HN 0.698 nan 8.190 nan 0.000 0.437 270 V N 6.294 126.055 119.914 -0.255 0.000 2.398 270 V HA 0.711 4.831 4.120 -0.000 0.000 0.286 270 V C -0.012 175.933 176.094 -0.249 0.000 1.026 270 V CA -0.473 61.597 62.300 -0.383 0.000 0.868 270 V CB 1.645 32.934 31.823 -0.889 0.000 0.982 270 V HN 0.745 nan 8.190 nan 0.000 0.443 271 V N 1.340 121.154 119.914 -0.167 0.000 3.141 271 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 271 V C 0.109 176.130 176.094 -0.122 0.000 1.157 271 V CA -0.479 61.750 62.300 -0.118 0.000 1.041 271 V CB 1.923 33.732 31.823 -0.025 0.000 1.071 271 V HN 0.861 nan 8.190 nan 0.000 0.441 272 T N -0.394 114.087 114.554 -0.121 0.000 2.824 272 T HA 0.338 4.688 4.350 -0.000 0.000 0.277 272 T C 0.500 175.180 174.700 -0.034 0.000 0.975 272 T CA 0.056 62.107 62.100 -0.083 0.000 0.966 272 T CB 0.738 69.546 68.868 -0.100 0.000 1.054 272 T HN 1.126 nan 8.240 nan 0.000 0.533 273 N N -0.374 118.321 118.700 -0.007 0.000 2.466 273 N HA 0.033 4.773 4.740 -0.000 0.000 0.251 273 N C 1.227 176.756 175.510 0.030 0.000 1.164 273 N CA 0.117 53.178 53.050 0.019 0.000 0.888 273 N CB -0.685 37.819 38.487 0.027 0.000 1.177 273 N HN 0.821 nan 8.380 nan 0.000 0.498 274 T N -2.245 112.331 114.554 0.036 0.000 2.881 274 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 274 T C 0.820 175.562 174.700 0.070 0.000 1.068 274 T CA 0.697 62.849 62.100 0.086 0.000 1.131 274 T CB -0.054 68.943 68.868 0.215 0.000 0.871 274 T HN 0.275 nan 8.240 nan 0.000 0.479 275 I N 2.255 122.852 120.570 0.046 0.000 2.545 275 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 275 I C -2.567 173.574 176.117 0.040 0.000 1.040 275 I CA -3.270 58.041 61.300 0.019 0.000 1.068 275 I CB 2.467 40.456 38.000 -0.018 0.000 1.251 275 I HN -0.155 nan 8.210 nan 0.000 0.424 276 P HA 0.010 nan 4.420 nan 0.000 0.264 276 P C -0.536 176.827 177.300 0.105 0.000 1.193 276 P CA 0.135 63.294 63.100 0.099 0.000 0.763 276 P CB 1.156 32.962 31.700 0.176 0.000 0.810 277 Q N 1.363 121.224 119.800 0.101 0.000 2.179 277 Q HA 0.027 4.367 4.340 -0.000 0.000 0.244 277 Q C 1.370 177.423 176.000 0.089 0.000 0.808 277 Q CA 0.512 56.387 55.803 0.120 0.000 0.955 277 Q CB 0.069 28.877 28.738 0.116 0.000 1.141 277 Q HN 0.294 nan 8.270 nan 0.000 0.485 278 E N 0.710 120.950 120.200 0.067 0.000 2.049 278 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 278 E C 1.144 177.757 176.600 0.023 0.000 1.007 278 E CA 1.774 58.196 56.400 0.036 0.000 0.809 278 E CB -0.118 29.597 29.700 0.026 0.000 0.749 278 E HN 0.308 nan 8.360 nan 0.000 0.450 279 D N 0.209 120.638 120.400 0.049 0.000 2.144 279 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 279 D C 1.687 178.034 176.300 0.078 0.000 0.984 279 D CA 0.872 54.904 54.000 0.054 0.000 0.834 279 D CB -0.052 40.807 40.800 0.100 0.000 0.955 279 D HN 0.083 nan 8.370 nan 0.000 0.465 280 K N 0.285 120.745 120.400 0.099 0.000 2.097 280 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 280 K C 2.194 178.803 176.600 0.014 0.000 1.050 280 K CA 0.464 56.805 56.287 0.090 0.000 0.938 280 K CB -0.258 32.312 32.500 0.118 0.000 0.718 280 K HN 0.271 nan 8.250 nan 0.000 0.442 281 M N 0.771 120.370 119.600 -0.002 0.000 2.229 281 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 281 M C 1.933 178.194 176.300 -0.065 0.000 1.063 281 M CA 1.471 56.753 55.300 -0.031 0.000 1.114 281 M CB -0.210 32.384 32.600 -0.010 0.000 1.387 281 M HN 0.026 nan 8.290 nan 0.000 0.420 282 K N -0.545 119.781 120.400 -0.123 0.000 2.147 282 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 282 K C 1.282 177.688 176.600 -0.323 0.000 1.049 282 K CA 0.875 57.010 56.287 -0.253 0.000 0.936 282 K CB -0.134 32.136 32.500 -0.384 0.000 0.722 282 K HN 0.482 nan 8.250 nan 0.000 0.446 283 H N -1.886 117.173 119.070 -0.018 0.000 2.549 283 H HA 0.167 4.723 4.556 -0.000 0.000 0.279 283 H C -0.307 174.996 175.328 -0.042 0.000 1.018 283 H CA 0.012 56.046 56.048 -0.024 0.000 1.175 283 H CB 0.283 30.032 29.762 -0.020 0.000 1.485 283 H HN 0.039 nan 8.280 nan 0.000 0.543 284 C N 2.189 121.498 119.300 0.015 0.000 3.102 284 C HA 0.159 4.619 4.460 -0.000 0.000 0.363 284 C C 1.645 176.611 174.990 -0.040 0.000 1.048 284 C CA -0.304 58.696 59.018 -0.030 0.000 1.330 284 C CB -0.480 27.200 27.740 -0.101 0.000 1.771 284 C HN 0.512 nan 8.230 nan 0.000 0.526 285 S N 2.804 118.493 115.700 -0.018 0.000 2.481 285 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 285 S C 1.444 176.044 174.600 0.000 0.000 0.996 285 S CA 0.685 58.881 58.200 -0.007 0.000 0.942 285 S CB -0.191 63.012 63.200 0.005 0.000 0.768 285 S HN 0.860 nan 8.310 nan 0.000 0.520 286 K N 0.623 121.017 120.400 -0.011 0.000 2.365 286 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 286 K C 0.127 176.710 176.600 -0.029 0.000 1.045 286 K CA 0.391 56.676 56.287 -0.003 0.000 0.962 286 K CB -0.244 32.260 32.500 0.006 0.000 0.759 286 K HN 0.476 nan 8.250 nan 0.000 0.469 287 I N 2.114 122.647 120.570 -0.062 0.000 2.416 287 I HA 0.001 4.171 4.170 -0.000 0.000 0.288 287 I C 0.007 176.118 176.117 -0.010 0.000 1.051 287 I CA 0.040 61.300 61.300 -0.067 0.000 1.375 287 I CB 0.874 38.810 38.000 -0.105 0.000 1.407 287 I HN 0.060 nan 8.210 nan 0.000 0.516 288 Q N 4.831 124.623 119.800 -0.014 0.000 2.377 288 Q HA 0.652 4.992 4.340 -0.000 0.000 0.271 288 Q C -1.301 174.675 176.000 -0.039 0.000 1.077 288 Q CA -0.891 54.921 55.803 0.015 0.000 0.820 288 Q CB 3.354 32.150 28.738 0.097 0.000 1.347 288 Q HN 0.388 nan 8.270 nan 0.000 0.444 289 V N 2.723 122.638 119.914 0.001 0.000 2.555 289 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 289 V C -0.427 175.663 176.094 -0.006 0.000 1.038 289 V CA -0.653 61.639 62.300 -0.013 0.000 0.887 289 V CB 1.674 33.511 31.823 0.022 0.000 0.991 289 V HN 0.636 nan 8.190 nan 0.000 0.434 290 I N 3.439 123.981 120.570 -0.046 0.000 2.315 290 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 290 I C 0.007 176.130 176.117 0.010 0.000 1.006 290 I CA -0.283 61.017 61.300 -0.000 0.000 1.265 290 I CB 1.189 39.169 38.000 -0.034 0.000 1.387 290 I HN 0.559 nan 8.210 nan 0.000 0.475 291 D N 6.935 127.354 120.400 0.033 0.000 2.358 291 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 291 D C 0.459 176.774 176.300 0.025 0.000 1.223 291 D CA -0.128 53.889 54.000 0.028 0.000 0.886 291 D CB 0.892 41.712 40.800 0.033 0.000 1.120 291 D HN 0.429 nan 8.370 nan 0.000 0.482 292 I N 0.936 121.517 120.570 0.018 0.000 3.976 292 I HA 0.145 4.315 4.170 -0.000 0.000 0.337 292 I C 1.681 177.811 176.117 0.022 0.000 1.359 292 I CA -0.240 61.072 61.300 0.021 0.000 1.098 292 I CB -0.421 37.586 38.000 0.011 0.000 1.027 292 I HN 0.230 nan 8.210 nan 0.000 0.394 293 S N 2.521 118.232 115.700 0.019 0.000 2.400 293 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 293 S C 1.974 176.578 174.600 0.006 0.000 1.025 293 S CA 1.545 59.752 58.200 0.012 0.000 0.993 293 S CB -0.628 62.577 63.200 0.009 0.000 0.808 293 S HN 0.645 nan 8.310 nan 0.000 0.478 294 M N 1.351 120.960 119.600 0.014 0.000 2.175 294 M HA 0.144 4.624 4.480 -0.000 0.000 0.264 294 M C 2.016 178.330 176.300 0.023 0.000 1.063 294 M CA 1.384 56.693 55.300 0.015 0.000 1.119 294 M CB -1.614 31.002 32.600 0.026 0.000 1.377 294 M HN 0.334 nan 8.290 nan 0.000 0.415 295 I N 0.943 121.534 120.570 0.035 0.000 2.252 295 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 295 I C 2.592 178.728 176.117 0.030 0.000 1.102 295 I CA 1.006 62.335 61.300 0.048 0.000 1.385 295 I CB -0.450 37.586 38.000 0.060 0.000 1.064 295 I HN 0.229 nan 8.210 nan 0.000 0.414 296 L N 0.410 121.643 121.223 0.017 0.000 2.027 296 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 296 L C 2.887 179.736 176.870 -0.036 0.000 1.074 296 L CA 1.351 56.192 54.840 0.000 0.000 0.745 296 L CB -0.792 41.270 42.059 0.006 0.000 0.898 296 L HN 0.230 nan 8.230 nan 0.000 0.433 297 A N -0.059 122.737 122.820 -0.041 0.000 1.908 297 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 297 A C 2.184 179.718 177.584 -0.083 0.000 1.181 297 A CA 2.057 54.048 52.037 -0.076 0.000 0.627 297 A CB -0.503 18.462 19.000 -0.059 0.000 0.818 297 A HN 0.391 nan 8.150 nan 0.000 0.445 298 E N 0.165 120.339 120.200 -0.044 0.000 2.077 298 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 298 E C 2.041 178.617 176.600 -0.040 0.000 0.989 298 E CA 1.568 57.947 56.400 -0.036 0.000 0.800 298 E CB -0.507 29.197 29.700 0.007 0.000 0.746 298 E HN 0.469 nan 8.360 nan 0.000 0.452 299 A N 0.267 123.072 122.820 -0.026 0.000 1.933 299 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 299 A C 2.321 179.875 177.584 -0.051 0.000 1.175 299 A CA 1.482 53.507 52.037 -0.020 0.000 0.628 299 A CB -0.645 18.359 19.000 0.007 0.000 0.814 299 A HN 0.353 nan 8.150 nan 0.000 0.444 300 I N -1.384 119.106 120.570 -0.133 0.000 2.233 300 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 300 I C 2.696 178.664 176.117 -0.248 0.000 1.093 300 I CA 1.395 62.502 61.300 -0.321 0.000 1.380 300 I CB -0.306 37.365 38.000 -0.548 0.000 1.067 300 I HN 0.328 nan 8.210 nan 0.000 0.413 301 R N 0.865 121.265 120.500 -0.167 0.000 2.083 301 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 301 R C 2.536 178.835 176.300 -0.003 0.000 1.137 301 R CA 1.418 57.470 56.100 -0.081 0.000 0.951 301 R CB -0.031 30.220 30.300 -0.081 0.000 0.851 301 R HN 0.229 nan 8.270 nan 0.000 0.434 302 R N -0.415 120.073 120.500 -0.020 0.000 2.066 302 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 302 R C 2.265 178.592 176.300 0.044 0.000 1.131 302 R CA 1.814 57.911 56.100 -0.005 0.000 0.955 302 R CB -1.154 29.130 30.300 -0.026 0.000 0.851 302 R HN 0.276 nan 8.270 nan 0.000 0.432 303 T N 0.589 115.193 114.554 0.083 0.000 2.653 303 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 303 T C 1.772 176.595 174.700 0.205 0.000 1.035 303 T CA 2.183 64.390 62.100 0.179 0.000 1.154 303 T CB -0.482 68.532 68.868 0.245 0.000 0.862 303 T HN 0.470 nan 8.240 nan 0.000 0.441 304 H N 1.504 120.643 119.070 0.116 0.000 2.387 304 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 304 H C 1.898 177.264 175.328 0.063 0.000 1.090 304 H CA 1.463 57.585 56.048 0.123 0.000 1.332 304 H CB -0.099 29.704 29.762 0.068 0.000 1.386 304 H HN 0.174 nan 8.280 nan 0.000 0.516 305 N N -0.410 118.280 118.700 -0.015 0.000 2.353 305 N HA 0.071 4.811 4.740 -0.000 0.000 0.185 305 N C 0.896 176.370 175.510 -0.061 0.000 1.098 305 N CA 0.906 53.912 53.050 -0.072 0.000 0.872 305 N CB 0.558 39.040 38.487 -0.008 0.000 0.970 305 N HN 0.572 nan 8.380 nan 0.000 0.467 306 G N 1.127 109.909 108.800 -0.029 0.000 2.176 306 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 306 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 306 G C -0.190 174.698 174.900 -0.020 0.000 1.024 306 G CA 0.148 45.237 45.100 -0.019 0.000 0.755 306 G HN 0.386 nan 8.290 nan 0.000 0.507 307 E N -0.064 120.123 120.200 -0.022 0.000 2.250 307 E HA 0.565 4.915 4.350 -0.000 0.000 0.269 307 E C 0.522 177.099 176.600 -0.039 0.000 1.018 307 E CA -0.237 56.139 56.400 -0.040 0.000 0.873 307 E CB 1.117 30.781 29.700 -0.061 0.000 1.134 307 E HN 0.174 nan 8.360 nan 0.000 0.403 308 S N 0.710 116.379 115.700 -0.053 0.000 2.515 308 S HA -0.006 4.464 4.470 -0.000 0.000 0.285 308 S C 0.718 175.274 174.600 -0.074 0.000 1.265 308 S CA -0.450 57.718 58.200 -0.054 0.000 1.079 308 S CB 0.225 63.399 63.200 -0.042 0.000 0.877 308 S HN 0.384 nan 8.310 nan 0.000 0.493 309 V N 5.347 125.198 119.914 -0.106 0.000 3.506 309 V HA -0.010 4.110 4.120 -0.000 0.000 0.263 309 V C 2.236 178.043 176.094 -0.479 0.000 1.203 309 V CA 1.067 63.258 62.300 -0.181 0.000 1.133 309 V CB -0.430 31.330 31.823 -0.106 0.000 0.802 309 V HN 0.863 nan 8.190 nan 0.000 0.459 310 S N -0.065 115.363 115.700 -0.452 0.000 2.400 310 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 310 S C 1.809 176.194 174.600 -0.358 0.000 1.025 310 S CA 1.772 59.607 58.200 -0.608 0.000 0.993 310 S CB -0.490 62.608 63.200 -0.171 0.000 0.808 310 S HN 0.756 nan 8.310 nan 0.000 0.478 311 Y N 2.301 122.445 120.300 -0.260 0.000 2.139 311 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 311 Y C 1.725 177.580 175.900 -0.075 0.000 1.179 311 Y CA 1.504 59.526 58.100 -0.130 0.000 1.161 311 Y CB -0.423 37.953 38.460 -0.140 0.000 0.970 311 Y HN 0.176 nan 8.280 nan 0.000 0.511 312 L N -1.016 120.140 121.223 -0.111 0.000 2.362 312 L HA -0.169 4.171 4.340 -0.000 0.000 0.219 312 L C 1.784 178.727 176.870 0.123 0.000 1.134 312 L CA 0.321 55.136 54.840 -0.043 0.000 0.807 312 L CB -0.541 41.538 42.059 0.034 0.000 0.927 312 L HN 0.206 nan 8.230 nan 0.000 0.447 313 F N -0.293 119.710 119.950 0.089 0.000 2.407 313 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 313 F C 2.284 178.127 175.800 0.072 0.000 1.097 313 F CA 0.825 58.948 58.000 0.205 0.000 1.422 313 F CB -0.711 38.458 39.000 0.282 0.000 1.067 313 F HN 0.183 nan 8.300 nan 0.000 0.539 314 S N -3.165 112.620 115.700 0.142 0.000 2.893 314 S HA 0.163 4.633 4.470 -0.000 0.000 0.258 314 S C -0.063 174.483 174.600 -0.091 0.000 1.034 314 S CA -0.290 57.915 58.200 0.009 0.000 1.167 314 S CB -0.174 63.023 63.200 -0.005 0.000 1.137 314 S HN 0.258 nan 8.310 nan 0.000 0.650 315 H N 1.008 119.929 119.070 -0.248 0.000 2.600 315 H HA 0.626 5.182 4.556 -0.000 0.000 0.357 315 H C -1.432 173.736 175.328 -0.266 0.000 1.106 315 H CA -0.392 55.423 56.048 -0.388 0.000 1.193 315 H CB 2.208 31.400 29.762 -0.950 0.000 1.594 315 H HN 0.099 nan 8.280 nan 0.000 0.526 316 V N 7.460 127.441 119.914 0.112 0.000 2.407 316 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 316 V C -1.561 174.681 176.094 0.246 0.000 1.037 316 V CA -1.188 61.191 62.300 0.130 0.000 0.900 316 V CB 0.902 32.759 31.823 0.056 0.000 0.983 316 V HN 0.681 nan 8.190 nan 0.000 0.459 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.212 63.100 0.187 0.000 0.800 317 P CB 0.000 31.786 31.700 0.144 0.000 0.726