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 3cjb_1_A DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRXXXXXX XXXXKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKCF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.845 174.700 0.242 0.000 1.109 6 T CA 0.000 62.242 62.100 0.237 0.000 1.349 6 T CB 0.000 69.002 68.868 0.224 0.000 0.612 7 A N 2.526 125.444 122.820 0.163 0.000 2.366 7 A HA 0.809 5.138 4.320 0.015 0.000 0.249 7 A C -0.414 177.229 177.584 0.098 0.000 1.084 7 A CA -0.269 51.854 52.037 0.143 0.000 0.794 7 A CB 0.050 19.209 19.000 0.265 0.000 1.034 7 A HN 0.732 nan 8.150 nan 0.000 0.491 8 L N 1.396 122.652 121.223 0.054 0.000 2.386 8 L HA 0.593 4.942 4.340 0.015 0.000 0.271 8 L C -0.803 176.067 176.870 0.000 0.000 0.993 8 L CA -0.901 53.913 54.840 -0.042 0.000 0.819 8 L CB 1.894 43.893 42.059 -0.101 0.000 1.294 8 L HN 0.403 nan 8.230 nan 0.000 0.414 9 V N 1.004 120.903 119.914 -0.026 0.000 2.667 9 V HA 0.501 4.631 4.120 0.015 0.000 0.308 9 V C -0.617 175.544 176.094 0.111 0.000 1.048 9 V CA -0.561 61.678 62.300 -0.101 0.000 0.928 9 V CB 2.042 33.503 31.823 -0.603 0.000 1.004 9 V HN 0.923 nan 8.190 nan 0.000 0.444 10 C N 3.581 122.930 119.300 0.081 0.000 2.781 10 C HA 0.488 4.957 4.460 0.015 0.000 0.348 10 C C -1.008 174.090 174.990 0.180 0.000 1.051 10 C CA -0.703 58.415 59.018 0.168 0.000 1.347 10 C CB 0.096 27.881 27.740 0.074 0.000 1.846 10 C HN 0.973 nan 8.230 nan 0.000 0.473 11 D N 4.375 124.933 120.400 0.264 0.000 2.359 11 D HA 0.257 4.906 4.640 0.015 0.000 0.230 11 D C -0.165 176.204 176.300 0.115 0.000 1.118 11 D CA 0.226 54.343 54.000 0.195 0.000 0.844 11 D CB 0.650 41.605 40.800 0.258 0.000 1.059 11 D HN 0.620 nan 8.370 nan 0.000 0.493 12 N N 3.380 122.140 118.700 0.099 0.000 2.602 12 N HA 0.287 5.037 4.740 0.015 0.000 0.238 12 N C 0.339 175.849 175.510 0.000 0.000 1.084 12 N CA -0.266 52.804 53.050 0.035 0.000 0.952 12 N CB 1.391 39.926 38.487 0.081 0.000 1.244 12 N HN 0.445 nan 8.380 nan 0.000 0.512 13 G N 0.211 108.991 108.800 -0.033 0.000 2.547 13 G HA2 0.180 4.149 3.960 0.015 0.000 0.291 13 G HA3 0.180 4.149 3.960 0.015 0.000 0.291 13 G C 0.776 175.641 174.900 -0.057 0.000 1.211 13 G CA -0.402 44.678 45.100 -0.033 0.000 0.950 13 G HN 0.333 nan 8.290 nan 0.000 0.504 14 S N 0.035 115.704 115.700 -0.051 0.000 2.345 14 S HA -0.069 4.410 4.470 0.015 0.000 0.220 14 S C 2.422 177.004 174.600 -0.031 0.000 1.031 14 S CA 1.453 59.617 58.200 -0.060 0.000 0.996 14 S CB -0.376 62.763 63.200 -0.102 0.000 0.882 14 S HN 0.774 nan 8.310 nan 0.000 0.445 15 G N 0.737 109.511 108.800 -0.044 0.000 2.441 15 G HA2 0.308 4.277 3.960 0.015 0.000 0.212 15 G HA3 0.308 4.277 3.960 0.015 0.000 0.212 15 G C 0.336 175.215 174.900 -0.034 0.000 1.164 15 G CA 0.105 45.203 45.100 -0.004 0.000 0.811 15 G HN 0.332 nan 8.290 nan 0.000 0.535 16 L N 0.333 121.504 121.223 -0.086 0.000 2.354 16 L HA 0.577 4.927 4.340 0.015 0.000 0.264 16 L C -1.103 175.633 176.870 -0.224 0.000 1.008 16 L CA -1.076 53.672 54.840 -0.153 0.000 0.819 16 L CB 2.863 44.865 42.059 -0.094 0.000 1.339 16 L HN -0.247 nan 8.230 nan 0.000 0.420 17 V N 1.984 121.638 119.914 -0.433 0.000 2.313 17 V HA 0.297 4.426 4.120 0.015 0.000 0.278 17 V C -0.232 175.684 176.094 -0.297 0.000 1.017 17 V CA -0.713 61.311 62.300 -0.461 0.000 0.823 17 V CB 1.144 32.426 31.823 -0.901 0.000 1.010 17 V HN 0.575 nan 8.190 nan 0.000 0.443 18 K N 3.729 124.074 120.400 -0.091 0.000 2.234 18 K HA 0.841 5.170 4.320 0.015 0.000 0.282 18 K C -0.119 176.484 176.600 0.005 0.000 1.039 18 K CA 0.109 56.365 56.287 -0.052 0.000 0.928 18 K CB 1.651 34.194 32.500 0.072 0.000 1.039 18 K HN 0.871 nan 8.250 nan 0.000 0.470 19 A N 1.153 123.893 122.820 -0.133 0.000 2.605 19 A HA 0.848 5.177 4.320 0.015 0.000 0.294 19 A C -0.584 176.953 177.584 -0.078 0.000 1.062 19 A CA -0.048 52.024 52.037 0.058 0.000 0.682 19 A CB 1.596 20.624 19.000 0.047 0.000 1.278 19 A HN 0.703 nan 8.150 nan 0.000 0.410 20 G N -0.521 108.396 108.800 0.195 0.000 2.435 20 G HA2 0.580 4.550 3.960 0.015 0.000 0.296 20 G HA3 0.580 4.550 3.960 0.015 0.000 0.296 20 G C -1.723 173.229 174.900 0.087 0.000 1.240 20 G CA -0.555 44.618 45.100 0.122 0.000 0.872 20 G HN 0.750 nan 8.290 nan 0.000 0.480 21 F N 1.361 121.510 119.950 0.333 0.000 2.443 21 F HA 0.651 5.188 4.527 0.016 0.000 0.335 21 F C 0.893 176.794 175.800 0.168 0.000 1.104 21 F CA -0.394 57.710 58.000 0.172 0.000 1.013 21 F CB 2.258 41.299 39.000 0.069 0.000 1.136 21 F HN 0.583 nan 8.300 nan 0.000 0.470 22 A N 2.299 125.229 122.820 0.183 0.000 2.473 22 A HA 0.474 4.803 4.320 0.015 0.000 0.282 22 A C 1.057 178.686 177.584 0.076 0.000 1.163 22 A CA 0.857 52.907 52.037 0.022 0.000 0.827 22 A CB -0.943 18.061 19.000 0.007 0.000 1.098 22 A HN 1.344 nan 8.150 nan 0.000 0.515 23 G N 2.383 111.215 108.800 0.053 0.000 2.551 23 G HA2 -0.125 3.844 3.960 0.015 0.000 0.186 23 G HA3 -0.125 3.844 3.960 0.015 0.000 0.186 23 G C -0.172 174.795 174.900 0.112 0.000 1.002 23 G CA -0.015 45.124 45.100 0.065 0.000 0.723 23 G HN 0.654 nan 8.290 nan 0.000 0.481 24 D N 1.601 122.133 120.400 0.220 0.000 2.362 24 D HA 0.383 5.033 4.640 0.015 0.000 0.242 24 D C 1.148 177.614 176.300 0.277 0.000 1.132 24 D CA 0.187 54.334 54.000 0.245 0.000 0.907 24 D CB 0.953 41.953 40.800 0.334 0.000 1.195 24 D HN 0.338 nan 8.370 nan 0.000 0.429 25 D N -0.358 120.144 120.400 0.168 0.000 2.363 25 D HA 0.124 4.773 4.640 0.015 0.000 0.226 25 D C 0.076 176.468 176.300 0.154 0.000 1.020 25 D CA -0.113 53.979 54.000 0.153 0.000 0.892 25 D CB 0.185 41.031 40.800 0.077 0.000 0.900 25 D HN 0.289 nan 8.370 nan 0.000 0.531 26 A N 0.290 123.154 122.820 0.073 0.000 2.601 26 A HA 0.564 4.893 4.320 0.015 0.000 0.291 26 A C -3.027 173.994 177.584 -0.937 0.000 1.075 26 A CA -1.322 50.500 52.037 -0.357 0.000 0.671 26 A CB 1.209 20.006 19.000 -0.339 0.000 1.277 26 A HN -0.082 nan 8.150 nan 0.000 0.417 27 P HA 0.297 nan 4.420 nan 0.000 0.280 27 P C 0.117 177.032 177.300 -0.642 0.000 1.244 27 P CA -0.171 62.038 63.100 -1.485 0.000 0.784 27 P CB 1.281 32.000 31.700 -1.634 0.000 0.913 28 R N 2.575 122.891 120.500 -0.306 0.000 2.193 28 R HA 0.135 4.484 4.340 0.015 0.000 0.213 28 R C 0.245 176.487 176.300 -0.097 0.000 1.055 28 R CA 0.701 56.738 56.100 -0.105 0.000 0.995 28 R CB 0.087 30.456 30.300 0.116 0.000 0.893 28 R HN 0.600 nan 8.270 nan 0.000 0.459 29 A N 0.522 123.269 122.820 -0.122 0.000 2.343 29 A HA 0.591 4.920 4.320 0.015 0.000 0.308 29 A C -1.362 176.237 177.584 0.025 0.000 1.092 29 A CA -0.577 51.460 52.037 -0.000 0.000 0.751 29 A CB 1.974 21.012 19.000 0.063 0.000 1.203 29 A HN 0.030 nan 8.150 nan 0.000 0.452 30 V N 3.145 123.130 119.914 0.120 0.000 2.733 30 V HA 0.799 4.928 4.120 0.015 0.000 0.306 30 V C -0.879 175.374 176.094 0.266 0.000 1.084 30 V CA -0.404 61.961 62.300 0.108 0.000 0.905 30 V CB 1.227 33.087 31.823 0.062 0.000 1.010 30 V HN 1.159 nan 8.190 nan 0.000 0.424 31 F N 3.321 123.280 119.950 0.015 0.000 2.741 31 F HA 0.845 5.381 4.527 0.016 0.000 0.311 31 F C -3.292 172.508 175.800 0.001 0.000 1.149 31 F CA -2.673 55.337 58.000 0.017 0.000 0.930 31 F CB 1.347 40.370 39.000 0.038 0.000 1.312 31 F HN 0.275 nan 8.300 nan 0.000 0.450 32 P HA 0.117 nan 4.420 nan 0.000 0.271 32 P C -0.357 176.881 177.300 -0.102 0.000 1.216 32 P CA -0.125 62.963 63.100 -0.020 0.000 0.771 32 P CB 1.355 33.083 31.700 0.047 0.000 0.864 33 S N 4.005 119.605 115.700 -0.167 0.000 4.120 33 S HA 0.268 4.748 4.470 0.015 0.000 0.215 33 S C -0.179 174.331 174.600 -0.150 0.000 1.347 33 S CA -0.357 57.737 58.200 -0.175 0.000 0.889 33 S CB -1.774 61.335 63.200 -0.152 0.000 1.585 33 S HN 0.210 nan 8.310 nan 0.000 0.447 34 I N 2.750 123.222 120.570 -0.164 0.000 2.686 34 I HA 0.472 4.651 4.170 0.015 0.000 0.295 34 I C -0.988 175.019 176.117 -0.182 0.000 1.114 34 I CA -1.127 59.989 61.300 -0.308 0.000 1.038 34 I CB 2.483 40.264 38.000 -0.365 0.000 1.238 34 I HN 0.012 nan 8.210 nan 0.000 0.420 35 V N 3.463 123.260 119.914 -0.195 0.000 2.483 35 V HA 0.664 4.793 4.120 0.015 0.000 0.297 35 V C 0.194 176.240 176.094 -0.079 0.000 1.027 35 V CA -0.429 61.808 62.300 -0.105 0.000 0.855 35 V CB 1.747 33.520 31.823 -0.083 0.000 0.995 35 V HN 0.926 nan 8.190 nan 0.000 0.424 36 G N 4.564 113.353 108.800 -0.018 0.000 2.416 36 G HA2 0.751 4.721 3.960 0.015 0.000 0.324 36 G HA3 0.751 4.721 3.960 0.015 0.000 0.324 36 G C -0.711 174.229 174.900 0.066 0.000 1.194 36 G CA -0.670 44.443 45.100 0.022 0.000 0.922 36 G HN 0.614 nan 8.290 nan 0.000 0.467 37 R N 2.167 122.693 120.500 0.044 0.000 2.854 37 R HA 0.463 4.812 4.340 0.015 0.000 0.271 37 R C -2.686 173.646 176.300 0.053 0.000 0.996 37 R CA -1.875 54.251 56.100 0.042 0.000 0.961 37 R CB 2.080 32.389 30.300 0.014 0.000 1.182 37 R HN 0.291 nan 8.270 nan 0.000 0.479 38 P HA -0.062 nan 4.420 nan 0.000 0.266 38 P C -0.335 176.984 177.300 0.032 0.000 1.186 38 P CA 0.051 63.180 63.100 0.049 0.000 0.767 38 P CB 0.535 32.259 31.700 0.040 0.000 0.820 51 D N -0.611 119.676 120.400 -0.188 0.000 2.469 51 D HA 0.117 4.766 4.640 0.015 0.000 0.213 51 D C -0.480 175.726 176.300 -0.158 0.000 1.135 51 D CA 0.534 54.456 54.000 -0.130 0.000 0.834 51 D CB 0.326 41.077 40.800 -0.081 0.000 1.009 51 D HN 0.500 nan 8.370 nan 0.000 0.507 52 S N -1.187 114.330 115.700 -0.305 0.000 2.543 52 S HA 0.595 5.074 4.470 0.015 0.000 0.274 52 S C -1.557 172.775 174.600 -0.446 0.000 1.149 52 S CA -0.968 57.085 58.200 -0.245 0.000 0.866 52 S CB 0.945 64.073 63.200 -0.119 0.000 1.111 52 S HN 0.061 nan 8.310 nan 0.000 0.457 53 Y N 0.082 120.367 120.300 -0.026 0.000 2.536 53 Y HA 0.779 5.337 4.550 0.015 0.000 0.347 53 Y C -0.343 175.494 175.900 -0.104 0.000 1.000 53 Y CA -1.030 57.043 58.100 -0.045 0.000 1.051 53 Y CB 2.299 40.735 38.460 -0.041 0.000 1.259 53 Y HN 0.683 nan 8.280 nan 0.000 0.468 54 V N 1.456 121.345 119.914 -0.041 0.000 2.789 54 V HA 0.790 4.919 4.120 0.015 0.000 0.311 54 V C 0.382 176.293 176.094 -0.304 0.000 1.073 54 V CA -0.204 61.948 62.300 -0.247 0.000 0.921 54 V CB 1.097 32.622 31.823 -0.497 0.000 1.009 54 V HN 1.109 nan 8.190 nan 0.000 0.426 55 G N 4.269 113.019 108.800 -0.083 0.000 2.523 55 G HA2 -0.290 3.679 3.960 0.015 0.000 0.271 55 G HA3 -0.290 3.679 3.960 0.015 0.000 0.271 55 G C 0.360 175.273 174.900 0.023 0.000 1.146 55 G CA 0.876 46.024 45.100 0.080 0.000 0.961 55 G HN 0.742 nan 8.290 nan 0.000 0.549 56 D N 0.789 121.209 120.400 0.033 0.000 2.117 56 D HA 0.085 4.734 4.640 0.015 0.000 0.198 56 D C 2.232 178.519 176.300 -0.022 0.000 0.982 56 D CA 1.306 55.317 54.000 0.018 0.000 0.828 56 D CB -0.052 40.767 40.800 0.033 0.000 0.967 56 D HN 0.439 nan 8.370 nan 0.000 0.464 57 E N 0.619 120.804 120.200 -0.025 0.000 2.114 57 E HA -0.266 4.094 4.350 0.015 0.000 0.199 57 E C 2.153 178.662 176.600 -0.152 0.000 1.008 57 E CA 1.276 57.632 56.400 -0.074 0.000 0.810 57 E CB -0.249 29.481 29.700 0.051 0.000 0.739 57 E HN 0.342 nan 8.360 nan 0.000 0.456 58 A N 1.061 123.842 122.820 -0.065 0.000 1.873 58 A HA -0.212 4.117 4.320 0.015 0.000 0.215 58 A C 2.136 179.673 177.584 -0.079 0.000 1.186 58 A CA 1.453 53.454 52.037 -0.061 0.000 0.616 58 A CB -0.526 18.456 19.000 -0.030 0.000 0.823 58 A HN 0.214 nan 8.150 nan 0.000 0.442 59 Q N 0.241 120.006 119.800 -0.058 0.000 2.050 59 Q HA -0.165 4.185 4.340 0.015 0.000 0.202 59 Q C 2.492 178.464 176.000 -0.046 0.000 0.980 59 Q CA 2.065 57.844 55.803 -0.040 0.000 0.840 59 Q CB -0.307 28.422 28.738 -0.016 0.000 0.898 59 Q HN 0.851 nan 8.270 nan 0.000 0.424 60 S N 1.004 116.667 115.700 -0.061 0.000 2.382 60 S HA -0.124 4.355 4.470 0.015 0.000 0.228 60 S C 1.141 175.686 174.600 -0.091 0.000 1.027 60 S CA 1.029 59.189 58.200 -0.067 0.000 0.991 60 S CB -0.127 63.031 63.200 -0.071 0.000 0.823 60 S HN 0.210 nan 8.310 nan 0.000 0.469 61 K N 1.666 121.983 120.400 -0.140 0.000 3.095 61 K HA 0.249 4.578 4.320 0.015 0.000 0.220 61 K C 1.413 177.954 176.600 -0.100 0.000 1.216 61 K CA -0.301 55.895 56.287 -0.153 0.000 1.167 61 K CB 0.319 32.642 32.500 -0.294 0.000 1.199 61 K HN 0.489 nan 8.250 nan 0.000 0.458 62 R N -0.470 119.993 120.500 -0.062 0.000 2.148 62 R HA -0.039 4.310 4.340 0.015 0.000 0.223 62 R C 1.644 177.931 176.300 -0.020 0.000 1.088 62 R CA 1.429 57.508 56.100 -0.035 0.000 0.985 62 R CB -0.319 29.969 30.300 -0.020 0.000 0.880 62 R HN 0.243 nan 8.270 nan 0.000 0.451 63 G N 2.465 111.251 108.800 -0.022 0.000 2.421 63 G HA2 -0.146 3.824 3.960 0.015 0.000 0.217 63 G HA3 -0.146 3.824 3.960 0.015 0.000 0.217 63 G C 1.572 176.468 174.900 -0.007 0.000 1.143 63 G CA 0.778 45.871 45.100 -0.011 0.000 0.784 63 G HN 0.518 nan 8.290 nan 0.000 0.541 64 I N -2.359 118.203 120.570 -0.013 0.000 3.783 64 I HA 0.447 4.626 4.170 0.015 0.000 0.310 64 I C 0.217 176.343 176.117 0.015 0.000 1.274 64 I CA -0.160 61.140 61.300 0.000 0.000 1.294 64 I CB 0.124 38.123 38.000 -0.002 0.000 1.051 64 I HN -0.117 nan 8.210 nan 0.000 0.435 65 L N 0.832 122.061 121.223 0.010 0.000 2.322 65 L HA 0.510 4.859 4.340 0.015 0.000 0.269 65 L C -0.280 176.599 176.870 0.016 0.000 1.012 65 L CA -0.681 54.176 54.840 0.028 0.000 0.815 65 L CB 1.959 44.042 42.059 0.040 0.000 1.295 65 L HN -0.116 nan 8.230 nan 0.000 0.438 66 T N 2.940 117.505 114.554 0.019 0.000 2.832 66 T HA 0.475 4.834 4.350 0.015 0.000 0.313 66 T C -0.016 174.681 174.700 -0.005 0.000 1.035 66 T CA -0.408 61.699 62.100 0.011 0.000 0.950 66 T CB 0.054 68.931 68.868 0.016 0.000 0.984 66 T HN 0.225 nan 8.240 nan 0.000 0.486 67 L N 3.604 124.814 121.223 -0.021 0.000 2.395 67 L HA 0.550 4.899 4.340 0.015 0.000 0.269 67 L C 0.583 177.404 176.870 -0.082 0.000 1.133 67 L CA -0.375 54.419 54.840 -0.077 0.000 0.812 67 L CB 0.579 42.573 42.059 -0.108 0.000 1.125 67 L HN 0.393 nan 8.230 nan 0.000 0.452 68 K N 1.699 122.000 120.400 -0.164 0.000 2.536 68 K HA 0.466 4.796 4.320 0.015 0.000 0.269 68 K C -1.806 174.637 176.600 -0.263 0.000 0.965 68 K CA -0.849 55.376 56.287 -0.104 0.000 0.860 68 K CB 2.379 34.861 32.500 -0.030 0.000 1.423 68 K HN 0.208 nan 8.250 nan 0.000 0.438 69 Y N 1.545 121.817 120.300 -0.046 0.000 2.369 69 Y HA 0.206 4.770 4.550 0.023 0.000 0.337 69 Y C -1.551 174.291 175.900 -0.097 0.000 0.961 69 Y CA -1.979 56.078 58.100 -0.072 0.000 1.186 69 Y CB 1.096 39.514 38.460 -0.069 0.000 1.139 69 Y HN 0.425 nan 8.280 nan 0.000 0.494 70 P HA 0.044 nan 4.420 nan 0.000 0.245 70 P C -0.173 177.026 177.300 -0.169 0.000 1.212 70 P CA 1.060 64.082 63.100 -0.130 0.000 0.774 70 P CB 0.756 32.333 31.700 -0.204 0.000 0.999 71 I N 0.471 120.990 120.570 -0.084 0.000 2.439 71 I HA 0.253 4.432 4.170 0.015 0.000 0.283 71 I C -0.173 175.925 176.117 -0.031 0.000 1.023 71 I CA -0.617 60.629 61.300 -0.090 0.000 1.100 71 I CB 2.161 40.102 38.000 -0.097 0.000 1.238 71 I HN -0.281 nan 8.210 nan 0.000 0.445 72 E N 5.949 126.144 120.200 -0.009 0.000 2.092 72 E HA 0.334 4.693 4.350 0.015 0.000 0.271 72 E C -0.418 176.274 176.600 0.154 0.000 0.919 72 E CA -0.542 55.893 56.400 0.058 0.000 0.760 72 E CB 0.578 30.345 29.700 0.112 0.000 1.106 72 E HN 0.561 nan 8.360 nan 0.000 0.408 73 H N 1.909 120.945 119.070 -0.057 0.000 2.862 73 H HA -0.199 4.359 4.556 0.004 0.000 0.290 73 H C 0.923 176.253 175.328 0.003 0.000 1.211 73 H CA 0.639 56.663 56.048 -0.040 0.000 1.140 73 H CB -1.218 28.521 29.762 -0.038 0.000 1.341 73 H HN 1.057 nan 8.280 nan 0.000 0.392 74 G N -0.236 108.599 108.800 0.059 0.000 2.143 74 G HA2 -0.272 3.697 3.960 0.015 0.000 0.249 74 G HA3 -0.272 3.697 3.960 0.015 0.000 0.249 74 G C 0.022 174.957 174.900 0.058 0.000 0.981 74 G CA 0.328 45.467 45.100 0.066 0.000 0.665 74 G HN 0.382 nan 8.290 nan 0.000 0.528 75 I N 1.064 121.658 120.570 0.040 0.000 2.465 75 I HA 0.406 4.585 4.170 0.015 0.000 0.291 75 I C 0.774 176.839 176.117 -0.087 0.000 1.014 75 I CA -1.607 59.700 61.300 0.012 0.000 1.093 75 I CB 1.603 39.633 38.000 0.049 0.000 1.267 75 I HN -0.010 nan 8.210 nan 0.000 0.431 76 I N 5.965 126.415 120.570 -0.199 0.000 2.483 76 I HA 0.012 4.191 4.170 0.015 0.000 0.291 76 I C 1.234 177.011 176.117 -0.566 0.000 1.112 76 I CA 0.343 61.345 61.300 -0.497 0.000 1.350 76 I CB 0.344 37.803 38.000 -0.903 0.000 1.419 76 I HN 0.640 nan 8.210 nan 0.000 0.523 77 T N 3.614 117.938 114.554 -0.383 0.000 2.925 77 T HA -0.019 4.341 4.350 0.015 0.000 0.245 77 T C 1.008 175.547 174.700 -0.268 0.000 1.025 77 T CA 0.556 62.522 62.100 -0.223 0.000 1.149 77 T CB -0.021 68.802 68.868 -0.076 0.000 0.866 77 T HN 0.427 nan 8.240 nan 0.000 0.437 78 N N 0.299 118.839 118.700 -0.266 0.000 2.500 78 N HA 0.134 4.883 4.740 0.015 0.000 0.236 78 N C -0.358 175.040 175.510 -0.186 0.000 1.022 78 N CA -0.384 52.585 53.050 -0.134 0.000 0.935 78 N CB 0.404 38.853 38.487 -0.063 0.000 1.147 78 N HN 0.317 nan 8.380 nan 0.000 0.512 79 W N 1.811 123.135 121.300 0.040 0.000 2.453 79 W HA 0.005 4.676 4.660 0.018 0.000 0.289 79 W C 1.585 178.146 176.519 0.070 0.000 1.215 79 W CA 0.091 57.476 57.345 0.066 0.000 1.297 79 W CB 0.188 29.714 29.460 0.110 0.000 1.113 79 W HN 0.432 nan 8.180 nan 0.000 0.551 80 D N 0.491 121.050 120.400 0.266 0.000 2.104 80 D HA -0.189 4.461 4.640 0.015 0.000 0.194 80 D C 1.418 177.784 176.300 0.110 0.000 0.994 80 D CA 1.784 55.888 54.000 0.173 0.000 0.830 80 D CB -0.670 40.203 40.800 0.122 0.000 0.959 80 D HN 0.126 nan 8.370 nan 0.000 0.452 81 D N -0.253 120.175 120.400 0.047 0.000 2.144 81 D HA -0.091 4.558 4.640 0.015 0.000 0.200 81 D C 1.934 178.193 176.300 -0.068 0.000 0.978 81 D CA 0.405 54.398 54.000 -0.013 0.000 0.833 81 D CB -0.282 40.489 40.800 -0.050 0.000 0.961 81 D HN 0.078 nan 8.370 nan 0.000 0.470 82 M N 0.917 120.432 119.600 -0.143 0.000 2.213 82 M HA -0.127 4.362 4.480 0.015 0.000 0.263 82 M C 1.562 177.677 176.300 -0.308 0.000 1.062 82 M CA 1.439 56.496 55.300 -0.405 0.000 1.105 82 M CB -0.106 32.155 32.600 -0.565 0.000 1.385 82 M HN -0.045 nan 8.290 nan 0.000 0.417 83 E N -0.517 119.771 120.200 0.146 0.000 2.077 83 E HA -0.209 4.150 4.350 0.015 0.000 0.193 83 E C 1.898 178.775 176.600 0.461 0.000 0.989 83 E CA 1.068 57.777 56.400 0.514 0.000 0.800 83 E CB -0.113 29.860 29.700 0.455 0.000 0.746 83 E HN 0.406 nan 8.360 nan 0.000 0.452 84 K N 0.738 121.279 120.400 0.234 0.000 2.063 84 K HA -0.135 4.194 4.320 0.015 0.000 0.208 84 K C 2.122 178.871 176.600 0.249 0.000 1.048 84 K CA 0.800 57.218 56.287 0.218 0.000 0.928 84 K CB -0.414 32.138 32.500 0.086 0.000 0.713 84 K HN 0.175 nan 8.250 nan 0.000 0.442 85 I N 0.032 120.648 120.570 0.076 0.000 2.118 85 I HA -0.296 3.883 4.170 0.015 0.000 0.241 85 I C 2.368 178.583 176.117 0.164 0.000 1.070 85 I CA 1.411 62.730 61.300 0.031 0.000 1.327 85 I CB -1.024 36.803 38.000 -0.288 0.000 1.034 85 I HN 0.215 nan 8.210 nan 0.000 0.405 86 W N 0.586 121.991 121.300 0.175 0.000 2.379 86 W HA -0.194 4.477 4.660 0.018 0.000 0.307 86 W C 2.781 179.394 176.519 0.156 0.000 1.200 86 W CA 1.351 58.671 57.345 -0.040 0.000 1.297 86 W CB -1.589 27.797 29.460 -0.123 0.000 1.140 86 W HN 0.362 nan 8.180 nan 0.000 0.507 87 H N -0.907 118.609 119.070 0.743 0.000 2.289 87 H HA -0.288 4.277 4.556 0.015 0.000 0.294 87 H C 2.275 177.935 175.328 0.554 0.000 1.095 87 H CA 2.868 59.405 56.048 0.814 0.000 1.256 87 H CB -0.711 29.418 29.762 0.612 0.000 1.359 87 H HN 0.126 nan 8.280 nan 0.000 0.487 88 H N -0.888 118.410 119.070 0.381 0.000 2.387 88 H HA -0.122 4.444 4.556 0.017 0.000 0.299 88 H C 2.048 177.386 175.328 0.017 0.000 1.099 88 H CA 2.321 58.464 56.048 0.158 0.000 1.315 88 H CB -0.272 29.535 29.762 0.076 0.000 1.380 88 H HN 0.420 nan 8.280 nan 0.000 0.513 89 T N -0.227 114.385 114.554 0.096 0.000 2.746 89 T HA -0.137 4.223 4.350 0.015 0.000 0.267 89 T C 1.679 176.228 174.700 -0.252 0.000 1.039 89 T CA 1.609 63.658 62.100 -0.084 0.000 1.142 89 T CB -0.407 68.361 68.868 -0.166 0.000 0.866 89 T HN 0.268 nan 8.240 nan 0.000 0.444 90 F N -0.475 119.423 119.950 -0.087 0.000 2.094 90 F HA 0.083 4.620 4.527 0.016 0.000 0.291 90 F C 2.208 177.796 175.800 -0.353 0.000 1.109 90 F CA 0.820 58.646 58.000 -0.290 0.000 1.221 90 F CB -0.339 38.396 39.000 -0.442 0.000 1.014 90 F HN 0.111 nan 8.300 nan 0.000 0.473 91 Y N -0.127 120.180 120.300 0.011 0.000 2.269 91 Y HA -0.042 4.517 4.550 0.015 0.000 0.294 91 Y C 2.043 177.869 175.900 -0.123 0.000 1.120 91 Y CA 1.167 59.215 58.100 -0.086 0.000 1.159 91 Y CB -0.672 37.653 38.460 -0.226 0.000 1.024 91 Y HN 0.014 nan 8.280 nan 0.000 0.532 92 N N -0.377 118.270 118.700 -0.088 0.000 2.124 92 N HA -0.126 4.624 4.740 0.015 0.000 0.188 92 N C 1.614 176.950 175.510 -0.289 0.000 1.045 92 N CA 0.942 53.831 53.050 -0.269 0.000 0.846 92 N CB 0.003 38.081 38.487 -0.681 0.000 1.020 92 N HN 0.204 nan 8.380 nan 0.000 0.432 93 E N 1.311 121.275 120.200 -0.393 0.000 2.005 93 E HA -0.034 4.325 4.350 0.015 0.000 0.191 93 E C 2.208 178.749 176.600 -0.099 0.000 0.987 93 E CA 0.828 57.079 56.400 -0.249 0.000 0.814 93 E CB -0.351 29.202 29.700 -0.244 0.000 0.772 93 E HN 0.315 nan 8.360 nan 0.000 0.453 94 L N -0.087 121.082 121.223 -0.091 0.000 2.341 94 L HA 0.103 4.452 4.340 0.015 0.000 0.214 94 L C 0.593 177.495 176.870 0.054 0.000 1.115 94 L CA 0.098 54.917 54.840 -0.036 0.000 0.820 94 L CB -0.107 41.826 42.059 -0.211 0.000 0.944 94 L HN 0.107 nan 8.230 nan 0.000 0.452 95 R N 0.709 121.216 120.500 0.011 0.000 3.205 95 R HA -0.134 4.215 4.340 0.015 0.000 0.249 95 R C -0.858 175.485 176.300 0.072 0.000 0.937 95 R CA 0.550 56.679 56.100 0.048 0.000 0.641 95 R CB -1.774 28.566 30.300 0.066 0.000 1.114 95 R HN 0.338 nan 8.270 nan 0.000 0.451 96 V N -3.794 116.129 119.914 0.016 0.000 3.158 96 V HA 0.906 5.035 4.120 0.015 0.000 0.311 96 V C 0.038 176.104 176.094 -0.047 0.000 1.181 96 V CA -0.654 61.684 62.300 0.063 0.000 1.054 96 V CB 2.274 34.130 31.823 0.054 0.000 1.085 96 V HN 0.231 nan 8.190 nan 0.000 0.446 97 A N 1.367 124.224 122.820 0.061 0.000 2.316 97 A HA 0.695 5.024 4.320 0.015 0.000 0.311 97 A C -1.454 176.056 177.584 -0.123 0.000 1.339 97 A CA -1.430 50.571 52.037 -0.060 0.000 0.960 97 A CB 0.150 19.137 19.000 -0.022 0.000 1.152 97 A HN 0.769 nan 8.150 nan 0.000 0.547 98 P HA -0.249 nan 4.420 nan 0.000 0.216 98 P C 1.297 178.411 177.300 -0.309 0.000 1.154 98 P CA 1.669 64.422 63.100 -0.579 0.000 0.865 98 P CB 0.227 31.404 31.700 -0.872 0.000 0.789 99 E N -0.060 120.020 120.200 -0.200 0.000 2.516 99 E HA -0.161 4.199 4.350 0.015 0.000 0.199 99 E C 1.176 177.672 176.600 -0.175 0.000 1.069 99 E CA 1.010 57.324 56.400 -0.143 0.000 0.876 99 E CB -0.398 29.257 29.700 -0.075 0.000 0.843 99 E HN 0.237 nan 8.360 nan 0.000 0.530 100 E N 0.109 120.156 120.200 -0.256 0.000 2.498 100 E HA 0.088 4.448 4.350 0.015 0.000 0.203 100 E C -0.633 175.571 176.600 -0.660 0.000 1.013 100 E CA 0.025 56.168 56.400 -0.428 0.000 0.927 100 E CB 0.298 29.698 29.700 -0.500 0.000 1.012 100 E HN 0.219 nan 8.360 nan 0.000 0.482 101 H N -0.492 118.491 119.070 -0.145 0.000 2.759 101 H HA 0.315 4.880 4.556 0.015 0.000 0.354 101 H C -2.542 172.648 175.328 -0.230 0.000 1.074 101 H CA -2.436 53.524 56.048 -0.147 0.000 1.226 101 H CB 1.544 31.255 29.762 -0.085 0.000 1.648 101 H HN -0.083 nan 8.280 nan 0.000 0.529 102 P HA 0.083 nan 4.420 nan 0.000 0.271 102 P C -0.318 176.837 177.300 -0.242 0.000 1.220 102 P CA 0.026 62.821 63.100 -0.509 0.000 0.768 102 P CB 0.616 31.608 31.700 -1.181 0.000 0.848 103 T N 4.458 118.942 114.554 -0.116 0.000 2.791 103 T HA 0.408 4.767 4.350 0.015 0.000 0.288 103 T C -0.264 174.575 174.700 0.231 0.000 0.999 103 T CA -0.464 61.668 62.100 0.054 0.000 0.952 103 T CB 0.318 69.162 68.868 -0.040 0.000 0.938 103 T HN 0.250 nan 8.240 nan 0.000 0.444 104 L N 5.614 127.005 121.223 0.281 0.000 2.275 104 L HA 0.627 4.977 4.340 0.015 0.000 0.288 104 L C -1.061 175.868 176.870 0.099 0.000 1.046 104 L CA -0.654 54.334 54.840 0.246 0.000 0.805 104 L CB 0.393 42.535 42.059 0.138 0.000 1.193 104 L HN 0.546 nan 8.230 nan 0.000 0.426 105 L N 3.489 124.774 121.223 0.103 0.000 2.304 105 L HA 0.681 5.030 4.340 0.015 0.000 0.268 105 L C 0.126 177.060 176.870 0.106 0.000 1.010 105 L CA -0.705 54.183 54.840 0.080 0.000 0.813 105 L CB 2.158 44.243 42.059 0.044 0.000 1.315 105 L HN 0.605 nan 8.230 nan 0.000 0.445 106 T N -2.036 112.587 114.554 0.115 0.000 2.924 106 T HA 0.685 5.044 4.350 0.015 0.000 0.291 106 T C -0.821 173.945 174.700 0.110 0.000 1.045 106 T CA -0.770 61.392 62.100 0.103 0.000 1.015 106 T CB 2.279 71.199 68.868 0.087 0.000 1.103 106 T HN 0.764 nan 8.240 nan 0.000 0.496 107 E N 0.703 120.956 120.200 0.089 0.000 2.416 107 E HA 0.693 5.053 4.350 0.015 0.000 0.273 107 E C -0.853 175.773 176.600 0.042 0.000 0.935 107 E CA -1.692 54.756 56.400 0.081 0.000 0.784 107 E CB 1.769 31.522 29.700 0.088 0.000 1.301 107 E HN 0.860 nan 8.360 nan 0.000 0.454 108 A N 1.690 124.529 122.820 0.031 0.000 2.340 108 A HA 0.468 4.797 4.320 0.015 0.000 0.268 108 A C -2.142 175.383 177.584 -0.098 0.000 1.100 108 A CA -1.443 50.576 52.037 -0.030 0.000 0.803 108 A CB -0.233 18.788 19.000 0.034 0.000 1.043 108 A HN 0.526 nan 8.150 nan 0.000 0.488 109 P HA 0.201 nan 4.420 nan 0.000 0.268 109 P C -0.071 177.139 177.300 -0.150 0.000 1.205 109 P CA 0.369 63.333 63.100 -0.228 0.000 0.771 109 P CB 0.324 31.801 31.700 -0.372 0.000 0.858 110 L N -1.881 119.318 121.223 -0.039 0.000 3.730 110 L HA -0.229 4.120 4.340 0.015 0.000 0.410 110 L C 0.319 177.218 176.870 0.048 0.000 1.234 110 L CA -0.036 54.815 54.840 0.018 0.000 0.911 110 L CB -2.295 39.781 42.059 0.028 0.000 1.942 110 L HN 0.465 nan 8.230 nan 0.000 0.860 111 N N 1.882 120.617 118.700 0.058 0.000 2.475 111 N HA 0.340 5.090 4.740 0.015 0.000 0.267 111 N C -2.134 173.446 175.510 0.116 0.000 1.169 111 N CA -1.216 51.890 53.050 0.092 0.000 0.947 111 N CB 0.825 39.373 38.487 0.101 0.000 1.061 111 N HN -0.020 nan 8.380 nan 0.000 0.466 112 P HA -0.004 nan 4.420 nan 0.000 0.265 112 P C 0.626 178.027 177.300 0.168 0.000 1.193 112 P CA -0.072 63.109 63.100 0.134 0.000 0.765 112 P CB 0.584 32.369 31.700 0.141 0.000 0.823 113 K N 2.845 123.342 120.400 0.161 0.000 2.071 113 K HA -0.289 4.040 4.320 0.015 0.000 0.217 113 K C 1.843 178.596 176.600 0.256 0.000 1.054 113 K CA 2.350 58.788 56.287 0.252 0.000 0.937 113 K CB -1.068 31.495 32.500 0.105 0.000 0.719 113 K HN 0.543 nan 8.250 nan 0.000 0.454 114 A N 2.196 125.120 122.820 0.173 0.000 1.903 114 A HA -0.280 4.049 4.320 0.015 0.000 0.219 114 A C 1.931 179.599 177.584 0.140 0.000 1.191 114 A CA 2.318 54.434 52.037 0.132 0.000 0.638 114 A CB -0.729 18.339 19.000 0.112 0.000 0.823 114 A HN 0.371 nan 8.150 nan 0.000 0.451 115 N N -0.179 118.677 118.700 0.259 0.000 2.043 115 N HA -0.164 4.585 4.740 0.015 0.000 0.193 115 N C 1.759 177.461 175.510 0.320 0.000 1.037 115 N CA 1.755 55.072 53.050 0.446 0.000 0.851 115 N CB -0.506 38.256 38.487 0.458 0.000 1.027 115 N HN 0.575 nan 8.380 nan 0.000 0.422 116 R N 0.864 121.487 120.500 0.205 0.000 2.103 116 R HA -0.127 4.223 4.340 0.015 0.000 0.242 116 R C 1.962 178.270 176.300 0.013 0.000 1.142 116 R CA 1.429 57.585 56.100 0.093 0.000 0.960 116 R CB -0.319 29.991 30.300 0.018 0.000 0.858 116 R HN 0.511 nan 8.270 nan 0.000 0.439 117 E N 0.469 120.667 120.200 -0.004 0.000 2.008 117 E HA -0.137 4.222 4.350 0.015 0.000 0.191 117 E C 2.021 178.624 176.600 0.004 0.000 0.986 117 E CA 0.494 56.885 56.400 -0.015 0.000 0.807 117 E CB -0.062 29.658 29.700 0.032 0.000 0.766 117 E HN 0.024 nan 8.360 nan 0.000 0.450 118 K N 1.159 121.507 120.400 -0.087 0.000 2.089 118 K HA -0.205 4.124 4.320 0.015 0.000 0.210 118 K C 2.069 178.612 176.600 -0.095 0.000 1.048 118 K CA 1.380 57.496 56.287 -0.284 0.000 0.926 118 K CB -0.380 31.576 32.500 -0.906 0.000 0.714 118 K HN 0.151 nan 8.250 nan 0.000 0.448 119 M N 0.146 119.822 119.600 0.128 0.000 2.065 119 M HA -0.188 4.301 4.480 0.015 0.000 0.259 119 M C 1.792 178.143 176.300 0.085 0.000 1.069 119 M CA 2.143 57.636 55.300 0.322 0.000 1.110 119 M CB -0.262 32.559 32.600 0.369 0.000 1.328 119 M HN 0.077 nan 8.290 nan 0.000 0.405 120 T N 0.010 114.592 114.554 0.047 0.000 2.674 120 T HA -0.262 4.098 4.350 0.015 0.000 0.265 120 T C 1.626 176.322 174.700 -0.006 0.000 1.039 120 T CA 1.779 63.882 62.100 0.006 0.000 1.150 120 T CB -0.517 68.418 68.868 0.112 0.000 0.864 120 T HN 0.551 nan 8.240 nan 0.000 0.427 121 Q N 0.597 120.443 119.800 0.077 0.000 2.047 121 Q HA -0.192 4.157 4.340 0.015 0.000 0.211 121 Q C 2.343 178.372 176.000 0.048 0.000 1.005 121 Q CA 1.886 57.746 55.803 0.095 0.000 0.866 121 Q CB -0.460 28.361 28.738 0.138 0.000 0.938 121 Q HN 0.547 nan 8.270 nan 0.000 0.414 122 I N 0.234 120.859 120.570 0.092 0.000 2.151 122 I HA -0.357 3.822 4.170 0.015 0.000 0.243 122 I C 2.516 178.741 176.117 0.181 0.000 1.080 122 I CA 1.151 62.568 61.300 0.196 0.000 1.339 122 I CB -0.296 37.924 38.000 0.367 0.000 1.039 122 I HN 0.406 nan 8.210 nan 0.000 0.409 123 M N -0.457 119.099 119.600 -0.074 0.000 2.086 123 M HA -0.190 4.299 4.480 0.015 0.000 0.261 123 M C 2.376 178.528 176.300 -0.247 0.000 1.067 123 M CA 2.040 57.190 55.300 -0.250 0.000 1.116 123 M CB -1.148 31.110 32.600 -0.570 0.000 1.348 123 M HN 0.137 nan 8.290 nan 0.000 0.407 124 F N 0.519 120.336 119.950 -0.222 0.000 2.118 124 F HA -0.069 4.467 4.527 0.016 0.000 0.293 124 F C 2.508 178.223 175.800 -0.142 0.000 1.102 124 F CA 1.119 58.940 58.000 -0.299 0.000 1.247 124 F CB -0.687 37.833 39.000 -0.800 0.000 1.017 124 F HN 0.239 nan 8.300 nan 0.000 0.475 125 E N -0.448 119.806 120.200 0.090 0.000 2.021 125 E HA -0.130 4.229 4.350 0.015 0.000 0.189 125 E C 2.149 178.787 176.600 0.063 0.000 0.980 125 E CA 1.789 58.255 56.400 0.111 0.000 0.803 125 E CB -0.420 29.364 29.700 0.140 0.000 0.766 125 E HN 0.362 nan 8.360 nan 0.000 0.449 126 T N -2.051 112.536 114.554 0.055 0.000 3.113 126 T HA 0.027 4.387 4.350 0.015 0.000 0.256 126 T C 1.152 175.676 174.700 -0.293 0.000 1.131 126 T CA 0.533 62.585 62.100 -0.080 0.000 1.074 126 T CB -0.059 68.772 68.868 -0.062 0.000 0.944 126 T HN 0.019 nan 8.240 nan 0.000 0.516 127 F N 0.788 120.739 119.950 0.002 0.000 2.834 127 F HA 0.387 4.923 4.527 0.015 0.000 0.332 127 F C 0.603 176.328 175.800 -0.126 0.000 1.056 127 F CA -0.954 57.002 58.000 -0.073 0.000 1.178 127 F CB -0.004 38.894 39.000 -0.170 0.000 1.037 127 F HN 0.047 nan 8.300 nan 0.000 0.580 128 N N 0.505 119.247 118.700 0.070 0.000 2.725 128 N HA -0.160 4.590 4.740 0.015 0.000 0.249 128 N C -0.297 175.206 175.510 -0.012 0.000 1.103 128 N CA 0.450 53.526 53.050 0.044 0.000 0.707 128 N CB -1.298 37.208 38.487 0.031 0.000 1.043 128 N HN 0.136 nan 8.380 nan 0.000 0.553 129 V N -1.854 117.997 119.914 -0.106 0.000 2.763 129 V HA 0.198 4.327 4.120 0.015 0.000 0.306 129 V C -0.710 175.345 176.094 -0.064 0.000 1.059 129 V CA -0.654 61.528 62.300 -0.197 0.000 1.138 129 V CB 0.931 32.526 31.823 -0.380 0.000 0.940 129 V HN 0.008 nan 8.190 nan 0.000 0.489 130 P HA 0.254 nan 4.420 nan 0.000 0.231 130 P C 0.272 177.588 177.300 0.026 0.000 1.168 130 P CA 1.402 64.489 63.100 -0.021 0.000 0.779 130 P CB 0.401 32.034 31.700 -0.112 0.000 0.844 131 A N -0.715 122.060 122.820 -0.076 0.000 2.597 131 A HA 0.747 5.076 4.320 0.015 0.000 0.292 131 A C -1.019 176.506 177.584 -0.099 0.000 1.057 131 A CA -0.551 51.472 52.037 -0.024 0.000 0.674 131 A CB 0.997 19.804 19.000 -0.323 0.000 1.278 131 A HN 0.098 nan 8.150 nan 0.000 0.416 132 M N -0.223 119.532 119.600 0.258 0.000 2.880 132 M HA 0.920 5.409 4.480 0.015 0.000 0.269 132 M C -1.472 175.206 176.300 0.628 0.000 1.248 132 M CA -0.538 54.964 55.300 0.336 0.000 0.821 132 M CB 1.373 33.857 32.600 -0.195 0.000 1.650 132 M HN 1.395 nan 8.290 nan 0.000 0.479 133 Y N -0.531 119.947 120.300 0.297 0.000 2.604 133 Y HA 0.725 5.284 4.550 0.015 0.000 0.331 133 Y C -2.156 173.803 175.900 0.098 0.000 1.158 133 Y CA -0.846 57.355 58.100 0.168 0.000 1.056 133 Y CB 2.059 40.568 38.460 0.082 0.000 1.330 133 Y HN 0.733 nan 8.280 nan 0.000 0.457 134 V N 4.420 124.294 119.914 -0.066 0.000 2.439 134 V HA 0.769 4.898 4.120 0.015 0.000 0.277 134 V C -0.367 175.767 176.094 0.066 0.000 1.008 134 V CA -0.312 62.016 62.300 0.047 0.000 0.846 134 V CB 0.920 32.743 31.823 0.000 0.000 1.031 134 V HN 0.897 nan 8.190 nan 0.000 0.441 135 A N 5.332 128.301 122.820 0.249 0.000 2.294 135 A HA 0.884 5.214 4.320 0.015 0.000 0.330 135 A C -0.233 177.435 177.584 0.141 0.000 1.133 135 A CA -0.686 51.502 52.037 0.252 0.000 0.836 135 A CB 0.760 19.940 19.000 0.300 0.000 1.190 135 A HN 0.723 nan 8.150 nan 0.000 0.492 136 I N 1.541 122.183 120.570 0.121 0.000 2.529 136 I HA 0.008 4.187 4.170 0.015 0.000 0.284 136 I C 1.324 177.464 176.117 0.039 0.000 1.082 136 I CA -0.015 61.324 61.300 0.063 0.000 1.406 136 I CB 1.022 39.047 38.000 0.041 0.000 1.405 136 I HN 0.900 nan 8.210 nan 0.000 0.548 137 Q N 4.627 124.442 119.800 0.026 0.000 1.985 137 Q HA -0.259 4.090 4.340 0.015 0.000 0.207 137 Q C 2.307 178.307 176.000 0.000 0.000 0.996 137 Q CA 2.377 58.195 55.803 0.024 0.000 0.851 137 Q CB -0.271 28.485 28.738 0.031 0.000 0.921 137 Q HN 0.906 nan 8.270 nan 0.000 0.418 138 A N 0.324 123.129 122.820 -0.025 0.000 1.958 138 A HA -0.219 4.111 4.320 0.015 0.000 0.221 138 A C 2.355 179.885 177.584 -0.090 0.000 1.178 138 A CA 1.890 53.899 52.037 -0.047 0.000 0.642 138 A CB -0.932 18.032 19.000 -0.060 0.000 0.816 138 A HN 0.251 nan 8.150 nan 0.000 0.453 139 V N 0.008 119.859 119.914 -0.106 0.000 2.307 139 V HA -0.252 3.878 4.120 0.015 0.000 0.245 139 V C 2.543 178.486 176.094 -0.252 0.000 1.045 139 V CA 1.886 64.046 62.300 -0.233 0.000 1.024 139 V CB -0.833 30.891 31.823 -0.166 0.000 0.651 139 V HN 0.589 nan 8.190 nan 0.000 0.449 140 L N 0.074 121.280 121.223 -0.028 0.000 2.042 140 L HA -0.180 4.169 4.340 0.015 0.000 0.210 140 L C 2.669 179.557 176.870 0.029 0.000 1.076 140 L CA 1.784 56.672 54.840 0.079 0.000 0.749 140 L CB -0.874 41.211 42.059 0.043 0.000 0.893 140 L HN 0.317 nan 8.230 nan 0.000 0.432 141 S N 0.317 116.012 115.700 -0.008 0.000 2.374 141 S HA -0.224 4.256 4.470 0.015 0.000 0.227 141 S C 1.870 176.451 174.600 -0.032 0.000 1.037 141 S CA 1.637 59.836 58.200 -0.002 0.000 1.024 141 S CB -0.461 62.735 63.200 -0.007 0.000 0.861 141 S HN 0.266 nan 8.310 nan 0.000 0.456 142 L N 0.738 121.892 121.223 -0.116 0.000 2.027 142 L HA -0.022 4.327 4.340 0.015 0.000 0.206 142 L C 1.925 178.727 176.870 -0.113 0.000 1.074 142 L CA 1.667 56.412 54.840 -0.158 0.000 0.745 142 L CB -0.867 41.026 42.059 -0.277 0.000 0.898 142 L HN 0.347 nan 8.230 nan 0.000 0.433 143 Y N -0.582 119.677 120.300 -0.069 0.000 2.207 143 Y HA -0.266 4.293 4.550 0.016 0.000 0.287 143 Y C 2.519 178.380 175.900 -0.065 0.000 1.156 143 Y CA 0.804 58.854 58.100 -0.085 0.000 1.182 143 Y CB -0.506 37.883 38.460 -0.118 0.000 0.979 143 Y HN 0.354 nan 8.280 nan 0.000 0.521 144 A N -0.079 122.804 122.820 0.106 0.000 1.972 144 A HA -0.221 4.108 4.320 0.015 0.000 0.219 144 A C 2.241 179.853 177.584 0.046 0.000 1.169 144 A CA 1.887 53.961 52.037 0.062 0.000 0.635 144 A CB -0.925 18.113 19.000 0.062 0.000 0.810 144 A HN 0.483 nan 8.150 nan 0.000 0.446 145 S N -1.570 114.150 115.700 0.034 0.000 2.603 145 S HA 0.360 4.839 4.470 0.015 0.000 0.220 145 S C 1.240 175.853 174.600 0.022 0.000 0.967 145 S CA 0.875 59.088 58.200 0.023 0.000 0.920 145 S CB -0.582 62.623 63.200 0.009 0.000 0.773 145 S HN 1.973 nan 8.310 nan 0.000 0.529 146 G N 0.993 109.813 108.800 0.033 0.000 2.248 146 G HA2 -0.227 3.742 3.960 0.015 0.000 0.263 146 G HA3 -0.227 3.742 3.960 0.015 0.000 0.263 146 G C -0.171 174.743 174.900 0.024 0.000 1.082 146 G CA -0.166 44.952 45.100 0.030 0.000 0.863 146 G HN 0.624 nan 8.290 nan 0.000 0.495 147 R N -1.292 119.224 120.500 0.026 0.000 2.725 147 R HA 0.667 5.017 4.340 0.015 0.000 0.277 147 R C 1.411 177.695 176.300 -0.028 0.000 0.987 147 R CA -0.171 55.924 56.100 -0.010 0.000 0.901 147 R CB 1.335 31.614 30.300 -0.034 0.000 1.207 147 R HN 0.307 nan 8.270 nan 0.000 0.463 148 T N -2.789 111.734 114.554 -0.052 0.000 3.045 148 T HA 0.099 4.458 4.350 0.015 0.000 0.239 148 T C 0.745 175.344 174.700 -0.167 0.000 1.008 148 T CA 0.433 62.478 62.100 -0.090 0.000 1.143 148 T CB 0.305 69.130 68.868 -0.072 0.000 0.894 148 T HN 0.384 nan 8.240 nan 0.000 0.451 149 T N 1.363 115.831 114.554 -0.143 0.000 2.859 149 T HA 0.703 5.062 4.350 0.015 0.000 0.281 149 T C 0.029 174.694 174.700 -0.058 0.000 1.005 149 T CA 0.008 62.037 62.100 -0.118 0.000 1.025 149 T CB 1.284 70.067 68.868 -0.142 0.000 0.977 149 T HN 0.866 nan 8.240 nan 0.000 0.458 150 G N 1.244 110.024 108.800 -0.033 0.000 2.339 150 G HA2 0.376 4.345 3.960 0.015 0.000 0.302 150 G HA3 0.376 4.345 3.960 0.015 0.000 0.302 150 G C -1.991 172.881 174.900 -0.046 0.000 1.425 150 G CA -0.945 44.137 45.100 -0.031 0.000 0.899 150 G HN 0.859 nan 8.290 nan 0.000 0.619 151 I N 0.848 121.389 120.570 -0.048 0.000 2.378 151 I HA 0.692 4.871 4.170 0.015 0.000 0.291 151 I C -0.497 175.591 176.117 -0.047 0.000 0.992 151 I CA -1.005 60.259 61.300 -0.060 0.000 1.154 151 I CB 1.409 39.359 38.000 -0.082 0.000 1.315 151 I HN 0.363 nan 8.210 nan 0.000 0.448 152 V N 7.727 127.612 119.914 -0.049 0.000 2.612 152 V HA 0.369 4.498 4.120 0.015 0.000 0.301 152 V C -0.380 175.703 176.094 -0.018 0.000 1.046 152 V CA -0.716 61.563 62.300 -0.035 0.000 0.946 152 V CB 1.770 33.565 31.823 -0.046 0.000 1.003 152 V HN 0.581 nan 8.190 nan 0.000 0.459 153 L N 3.609 124.827 121.223 -0.009 0.000 2.445 153 L HA 0.517 4.867 4.340 0.015 0.000 0.252 153 L C -0.461 176.410 176.870 0.003 0.000 1.105 153 L CA -0.089 54.749 54.840 -0.004 0.000 0.943 153 L CB 0.692 42.742 42.059 -0.015 0.000 1.277 153 L HN 0.663 nan 8.230 nan 0.000 0.465 154 D N 1.764 122.178 120.400 0.023 0.000 2.316 154 D HA 0.220 4.869 4.640 0.015 0.000 0.245 154 D C -0.850 175.467 176.300 0.028 0.000 1.171 154 D CA 0.370 54.388 54.000 0.030 0.000 0.856 154 D CB 1.227 42.057 40.800 0.050 0.000 1.090 154 D HN 0.382 nan 8.370 nan 0.000 0.476 155 S N 2.998 118.697 115.700 -0.002 0.000 2.664 155 S HA 0.605 5.085 4.470 0.015 0.000 0.262 155 S C 0.306 174.889 174.600 -0.029 0.000 1.229 155 S CA -0.526 57.660 58.200 -0.023 0.000 1.151 155 S CB 0.409 63.587 63.200 -0.038 0.000 1.054 155 S HN 0.506 nan 8.310 nan 0.000 0.483 156 G N 2.353 111.135 108.800 -0.030 0.000 2.975 156 G HA2 0.192 4.161 3.960 0.015 0.000 0.159 156 G HA3 0.192 4.161 3.960 0.015 0.000 0.159 156 G C 0.421 175.283 174.900 -0.062 0.000 1.525 156 G CA 0.112 45.185 45.100 -0.045 0.000 1.075 156 G HN 0.597 nan 8.290 nan 0.000 0.574 157 D N -1.303 119.051 120.400 -0.076 0.000 2.262 157 D HA 0.094 4.743 4.640 0.015 0.000 0.212 157 D C 2.378 178.592 176.300 -0.144 0.000 0.964 157 D CA 1.382 55.325 54.000 -0.096 0.000 0.875 157 D CB -0.245 40.501 40.800 -0.091 0.000 0.996 157 D HN 0.320 nan 8.370 nan 0.000 0.497 158 G N -0.049 108.654 108.800 -0.161 0.000 2.447 158 G HA2 0.231 4.201 3.960 0.015 0.000 0.211 158 G HA3 0.231 4.201 3.960 0.015 0.000 0.211 158 G C 0.581 175.336 174.900 -0.242 0.000 1.184 158 G CA 1.034 45.975 45.100 -0.265 0.000 0.813 158 G HN 0.280 nan 8.290 nan 0.000 0.540 159 V N -3.524 116.314 119.914 -0.127 0.000 3.182 159 V HA 0.839 4.968 4.120 0.015 0.000 0.308 159 V C -0.940 175.074 176.094 -0.132 0.000 1.240 159 V CA -0.830 61.401 62.300 -0.115 0.000 1.063 159 V CB 1.549 33.310 31.823 -0.103 0.000 1.076 159 V HN -0.017 nan 8.190 nan 0.000 0.446 160 T N 0.655 115.078 114.554 -0.219 0.000 2.861 160 T HA 0.756 5.115 4.350 0.015 0.000 0.287 160 T C -1.150 173.355 174.700 -0.324 0.000 1.003 160 T CA -0.204 61.786 62.100 -0.183 0.000 0.977 160 T CB 1.172 69.957 68.868 -0.139 0.000 0.996 160 T HN 0.961 nan 8.240 nan 0.000 0.448 161 H N 0.874 119.923 119.070 -0.034 0.000 2.865 161 H HA 0.504 5.071 4.556 0.019 0.000 0.372 161 H C -0.461 174.840 175.328 -0.045 0.000 1.173 161 H CA -0.784 55.244 56.048 -0.034 0.000 1.147 161 H CB 1.536 31.284 29.762 -0.023 0.000 1.805 161 H HN 0.498 nan 8.280 nan 0.000 0.553 162 N N 0.922 119.682 118.700 0.101 0.000 2.626 162 N HA 0.296 5.045 4.740 0.015 0.000 0.249 162 N C -1.546 173.964 175.510 -0.000 0.000 1.021 162 N CA -0.277 52.785 53.050 0.018 0.000 0.886 162 N CB 1.501 39.975 38.487 -0.022 0.000 1.149 162 N HN 0.095 nan 8.380 nan 0.000 0.517 163 V N 4.185 124.088 119.914 -0.018 0.000 2.277 163 V HA 0.343 4.472 4.120 0.015 0.000 0.269 163 V C -2.009 174.043 176.094 -0.069 0.000 1.036 163 V CA -1.655 60.614 62.300 -0.052 0.000 0.821 163 V CB 0.538 32.323 31.823 -0.063 0.000 1.052 163 V HN 0.484 nan 8.190 nan 0.000 0.462 164 P HA 0.431 nan 4.420 nan 0.000 0.276 164 P C -0.690 176.576 177.300 -0.057 0.000 1.230 164 P CA -0.028 63.023 63.100 -0.083 0.000 0.776 164 P CB 1.435 33.066 31.700 -0.115 0.000 0.888 165 I N 3.145 123.694 120.570 -0.035 0.000 2.582 165 I HA 0.394 4.573 4.170 0.015 0.000 0.292 165 I C -0.815 175.342 176.117 0.065 0.000 1.066 165 I CA -0.990 60.299 61.300 -0.018 0.000 1.053 165 I CB 2.278 40.210 38.000 -0.114 0.000 1.241 165 I HN 0.317 nan 8.210 nan 0.000 0.421 166 Y N 4.361 124.640 120.300 -0.034 0.000 2.406 166 Y HA 0.273 4.832 4.550 0.015 0.000 0.340 166 Y C 0.288 176.199 175.900 0.018 0.000 0.975 166 Y CA -0.523 57.572 58.100 -0.009 0.000 1.056 166 Y CB 1.478 39.943 38.460 0.008 0.000 1.210 166 Y HN 0.678 nan 8.280 nan 0.000 0.448 167 E N 4.321 124.158 120.200 -0.605 0.000 2.202 167 E HA -0.329 4.030 4.350 0.015 0.000 0.214 167 E C 1.017 177.540 176.600 -0.128 0.000 1.303 167 E CA 1.135 57.300 56.400 -0.392 0.000 0.714 167 E CB -1.249 28.188 29.700 -0.438 0.000 1.130 167 E HN 1.167 nan 8.360 nan 0.000 0.356 168 G N -1.394 107.309 108.800 -0.162 0.000 2.308 168 G HA2 -0.319 3.651 3.960 0.015 0.000 0.221 168 G HA3 -0.319 3.651 3.960 0.015 0.000 0.221 168 G C -0.149 174.491 174.900 -0.433 0.000 1.032 168 G CA 0.109 45.050 45.100 -0.266 0.000 0.623 168 G HN 0.270 nan 8.290 nan 0.000 0.506 169 Y N 1.443 121.714 120.300 -0.049 0.000 2.446 169 Y HA 0.749 5.308 4.550 0.015 0.000 0.338 169 Y C 0.850 176.737 175.900 -0.023 0.000 1.055 169 Y CA -0.296 57.779 58.100 -0.042 0.000 1.101 169 Y CB 1.736 40.151 38.460 -0.076 0.000 1.221 169 Y HN 0.473 nan 8.280 nan 0.000 0.460 170 A N 2.209 125.110 122.820 0.135 0.000 2.310 170 A HA 0.601 4.930 4.320 0.015 0.000 0.260 170 A C -0.696 176.925 177.584 0.062 0.000 1.112 170 A CA -0.424 51.647 52.037 0.055 0.000 0.804 170 A CB 0.120 19.136 19.000 0.027 0.000 1.081 170 A HN 0.793 nan 8.150 nan 0.000 0.499 171 L N 0.423 121.635 121.223 -0.019 0.000 2.495 171 L HA 0.253 4.602 4.340 0.015 0.000 0.248 171 L C -1.994 174.779 176.870 -0.162 0.000 1.229 171 L CA -1.406 53.383 54.840 -0.085 0.000 0.942 171 L CB 1.344 43.279 42.059 -0.207 0.000 1.242 171 L HN 0.472 nan 8.230 nan 0.000 0.484 172 P HA -0.264 nan 4.420 nan 0.000 0.219 172 P C 1.505 178.800 177.300 -0.008 0.000 1.153 172 P CA 1.671 64.774 63.100 0.005 0.000 0.865 172 P CB -0.088 31.654 31.700 0.070 0.000 0.788 173 H N -1.454 117.618 119.070 0.004 0.000 2.389 173 H HA 0.132 4.697 4.556 0.015 0.000 0.299 173 H C 1.479 176.799 175.328 -0.013 0.000 1.081 173 H CA 1.487 57.532 56.048 -0.006 0.000 1.345 173 H CB -0.776 28.978 29.762 -0.013 0.000 1.393 173 H HN 0.061 nan 8.280 nan 0.000 0.520 174 A N 1.636 124.122 122.820 -0.557 0.000 2.251 174 A HA 0.245 4.574 4.320 0.015 0.000 0.209 174 A C 1.234 178.717 177.584 -0.167 0.000 1.187 174 A CA -0.467 51.373 52.037 -0.330 0.000 0.823 174 A CB -0.415 18.325 19.000 -0.434 0.000 0.846 174 A HN 0.280 nan 8.150 nan 0.000 0.486 175 I N 1.921 122.417 120.570 -0.123 0.000 2.683 175 I HA 0.023 4.202 4.170 0.015 0.000 0.286 175 I C -0.133 175.985 176.117 0.002 0.000 1.175 175 I CA 0.471 61.743 61.300 -0.047 0.000 1.429 175 I CB 0.576 38.561 38.000 -0.025 0.000 1.371 175 I HN 0.236 nan 8.210 nan 0.000 0.569 176 M N 7.239 126.856 119.600 0.029 0.000 2.311 176 M HA 0.437 4.926 4.480 0.015 0.000 0.325 176 M C -0.382 175.967 176.300 0.082 0.000 1.061 176 M CA -0.464 54.854 55.300 0.029 0.000 0.957 176 M CB 1.681 34.272 32.600 -0.015 0.000 1.646 176 M HN 0.546 nan 8.290 nan 0.000 0.434 177 R N 2.566 123.088 120.500 0.037 0.000 2.604 177 R HA 0.830 5.180 4.340 0.015 0.000 0.287 177 R C -1.886 174.322 176.300 -0.155 0.000 0.970 177 R CA -0.702 55.332 56.100 -0.110 0.000 0.946 177 R CB 1.541 31.831 30.300 -0.017 0.000 1.127 177 R HN 0.581 nan 8.270 nan 0.000 0.473 178 L N 3.192 124.269 121.223 -0.243 0.000 2.528 178 L HA 0.336 4.686 4.340 0.015 0.000 0.267 178 L C -1.566 175.230 176.870 -0.124 0.000 0.961 178 L CA -0.359 54.390 54.840 -0.152 0.000 0.866 178 L CB 2.134 44.109 42.059 -0.139 0.000 1.248 178 L HN 0.705 nan 8.230 nan 0.000 0.404 179 D N 5.635 126.001 120.400 -0.056 0.000 2.767 179 D HA 0.289 4.938 4.640 0.015 0.000 0.231 179 D C -0.700 175.601 176.300 0.002 0.000 1.105 179 D CA 0.417 54.442 54.000 0.041 0.000 1.024 179 D CB 0.115 40.949 40.800 0.057 0.000 1.123 179 D HN 0.257 nan 8.370 nan 0.000 0.470 180 L N 0.664 121.854 121.223 -0.054 0.000 2.562 180 L HA 0.639 4.989 4.340 0.015 0.000 0.266 180 L C -1.474 175.341 176.870 -0.092 0.000 0.949 180 L CA -0.457 54.338 54.840 -0.076 0.000 0.879 180 L CB 1.631 43.632 42.059 -0.096 0.000 1.278 180 L HN 0.117 nan 8.230 nan 0.000 0.404 181 A N 2.929 125.698 122.820 -0.086 0.000 2.506 181 A HA 0.672 5.001 4.320 0.015 0.000 0.305 181 A C 0.855 178.408 177.584 -0.052 0.000 1.166 181 A CA -0.109 51.883 52.037 -0.076 0.000 0.638 181 A CB -0.053 18.887 19.000 -0.101 0.000 1.336 181 A HN 1.145 nan 8.150 nan 0.000 0.493 182 G N -0.121 108.657 108.800 -0.038 0.000 2.606 182 G HA2 -0.319 3.651 3.960 0.015 0.000 0.221 182 G HA3 -0.319 3.651 3.960 0.015 0.000 0.221 182 G C 1.455 176.339 174.900 -0.026 0.000 1.152 182 G CA 1.787 46.878 45.100 -0.016 0.000 0.765 182 G HN 0.844 nan 8.290 nan 0.000 0.595 183 R N 0.125 120.584 120.500 -0.067 0.000 2.096 183 R HA -0.087 4.263 4.340 0.015 0.000 0.235 183 R C 2.176 178.449 176.300 -0.045 0.000 1.127 183 R CA 1.701 57.755 56.100 -0.075 0.000 0.968 183 R CB -0.199 30.015 30.300 -0.143 0.000 0.861 183 R HN 0.324 nan 8.270 nan 0.000 0.440 184 D N 0.225 120.598 120.400 -0.044 0.000 2.117 184 D HA -0.142 4.507 4.640 0.015 0.000 0.198 184 D C 1.867 178.188 176.300 0.036 0.000 0.982 184 D CA 0.950 54.943 54.000 -0.013 0.000 0.828 184 D CB -0.056 40.723 40.800 -0.034 0.000 0.967 184 D HN 0.150 nan 8.370 nan 0.000 0.464 185 L N 0.949 122.190 121.223 0.031 0.000 2.093 185 L HA -0.104 4.246 4.340 0.015 0.000 0.208 185 L C 2.519 179.453 176.870 0.106 0.000 1.085 185 L CA 1.374 56.264 54.840 0.083 0.000 0.755 185 L CB -1.043 41.066 42.059 0.083 0.000 0.904 185 L HN -0.019 nan 8.230 nan 0.000 0.435 186 T N -0.834 113.751 114.554 0.051 0.000 2.674 186 T HA -0.192 4.168 4.350 0.015 0.000 0.265 186 T C 1.469 176.177 174.700 0.013 0.000 1.039 186 T CA 1.742 63.850 62.100 0.015 0.000 1.150 186 T CB -0.308 68.555 68.868 -0.008 0.000 0.864 186 T HN 0.295 nan 8.240 nan 0.000 0.427 187 D N -0.160 120.259 120.400 0.031 0.000 2.149 187 D HA -0.081 4.568 4.640 0.015 0.000 0.198 187 D C 1.627 177.967 176.300 0.066 0.000 0.990 187 D CA 0.800 54.822 54.000 0.037 0.000 0.839 187 D CB -0.313 40.509 40.800 0.037 0.000 0.948 187 D HN 0.437 nan 8.370 nan 0.000 0.460 188 Y N 0.814 121.105 120.300 -0.015 0.000 2.163 188 Y HA -0.145 4.408 4.550 0.005 0.000 0.288 188 Y C 2.023 177.913 175.900 -0.017 0.000 1.136 188 Y CA 0.904 59.002 58.100 -0.003 0.000 1.147 188 Y CB -0.490 37.977 38.460 0.010 0.000 0.987 188 Y HN -0.037 nan 8.280 nan 0.000 0.509 189 L N 0.377 121.569 121.223 -0.052 0.000 2.043 189 L HA -0.286 4.063 4.340 0.015 0.000 0.212 189 L C 2.253 178.977 176.870 -0.243 0.000 1.075 189 L CA 2.080 56.814 54.840 -0.177 0.000 0.752 189 L CB -0.802 41.191 42.059 -0.110 0.000 0.891 189 L HN 0.371 nan 8.230 nan 0.000 0.432 190 M N -0.969 118.527 119.600 -0.173 0.000 2.108 190 M HA -0.276 4.214 4.480 0.015 0.000 0.261 190 M C 2.344 178.602 176.300 -0.070 0.000 1.066 190 M CA 2.006 57.236 55.300 -0.117 0.000 1.107 190 M CB -0.462 32.124 32.600 -0.023 0.000 1.356 190 M HN 0.268 nan 8.290 nan 0.000 0.406 191 K N 1.327 121.647 120.400 -0.135 0.000 1.984 191 K HA -0.148 4.182 4.320 0.015 0.000 0.209 191 K C 1.804 178.302 176.600 -0.171 0.000 1.046 191 K CA 1.589 57.798 56.287 -0.130 0.000 0.934 191 K CB -0.261 32.151 32.500 -0.146 0.000 0.717 191 K HN 0.497 nan 8.250 nan 0.000 0.438 192 I N -0.899 119.467 120.570 -0.340 0.000 2.676 192 I HA -0.119 4.060 4.170 0.015 0.000 0.259 192 I C 1.884 177.925 176.117 -0.126 0.000 1.194 192 I CA 0.693 61.828 61.300 -0.273 0.000 1.473 192 I CB -0.104 37.645 38.000 -0.418 0.000 1.096 192 I HN 0.061 nan 8.210 nan 0.000 0.443 193 L N 1.756 122.925 121.223 -0.090 0.000 2.209 193 L HA -0.031 4.318 4.340 0.015 0.000 0.207 193 L C 2.664 179.676 176.870 0.238 0.000 1.094 193 L CA 2.217 57.091 54.840 0.057 0.000 0.790 193 L CB -0.622 41.385 42.059 -0.088 0.000 0.932 193 L HN 0.521 nan 8.230 nan 0.000 0.447 194 T N -4.074 110.591 114.554 0.185 0.000 2.770 194 T HA -0.143 4.216 4.350 0.015 0.000 0.263 194 T C 1.685 176.418 174.700 0.056 0.000 1.039 194 T CA 1.109 63.318 62.100 0.182 0.000 1.142 194 T CB -0.490 68.462 68.868 0.139 0.000 0.868 194 T HN 0.352 nan 8.240 nan 0.000 0.435 195 E N 0.970 121.175 120.200 0.008 0.000 2.130 195 E HA -0.183 4.176 4.350 0.015 0.000 0.196 195 E C 2.440 179.013 176.600 -0.045 0.000 0.998 195 E CA 1.000 57.383 56.400 -0.027 0.000 0.806 195 E CB -0.223 29.449 29.700 -0.046 0.000 0.738 195 E HN 0.494 nan 8.360 nan 0.000 0.459 196 R N -0.718 119.757 120.500 -0.041 0.000 2.091 196 R HA -0.169 4.181 4.340 0.015 0.000 0.238 196 R C 1.545 177.735 176.300 -0.182 0.000 1.136 196 R CA 1.822 57.872 56.100 -0.083 0.000 0.959 196 R CB 0.057 30.337 30.300 -0.032 0.000 0.856 196 R HN 0.313 nan 8.270 nan 0.000 0.437 197 G N -2.704 105.965 108.800 -0.219 0.000 3.724 197 G HA2 -0.083 3.886 3.960 0.015 0.000 0.212 197 G HA3 -0.083 3.886 3.960 0.015 0.000 0.212 197 G C -0.234 174.510 174.900 -0.260 0.000 0.928 197 G CA -0.353 44.568 45.100 -0.299 0.000 0.879 197 G HN 0.209 nan 8.290 nan 0.000 0.424 198 Y N 1.296 121.623 120.300 0.046 0.000 2.220 198 Y HA 0.604 5.162 4.550 0.013 0.000 0.347 198 Y C 1.055 176.926 175.900 -0.048 0.000 1.311 198 Y CA 0.499 58.601 58.100 0.004 0.000 1.593 198 Y CB 0.870 39.408 38.460 0.131 0.000 1.419 198 Y HN 0.096 nan 8.280 nan 0.000 0.614 199 S N 0.710 116.366 115.700 -0.074 0.000 2.774 199 S HA 0.498 4.977 4.470 0.015 0.000 0.297 199 S C -1.615 172.760 174.600 -0.374 0.000 1.143 199 S CA -0.598 57.525 58.200 -0.129 0.000 1.090 199 S CB -0.596 62.542 63.200 -0.104 0.000 1.019 199 S HN 0.465 nan 8.310 nan 0.000 0.482 200 F N 4.563 124.536 119.950 0.039 0.000 2.550 200 F HA 0.366 4.901 4.527 0.013 0.000 0.348 200 F C 0.761 176.566 175.800 0.008 0.000 1.219 200 F CA -0.493 57.517 58.000 0.018 0.000 1.203 200 F CB 1.278 40.280 39.000 0.003 0.000 1.436 200 F HN 0.419 nan 8.300 nan 0.000 0.541 201 V N -1.274 118.714 119.914 0.125 0.000 3.048 201 V HA 0.005 4.134 4.120 0.015 0.000 0.241 201 V C 1.303 177.439 176.094 0.069 0.000 1.129 201 V CA 0.782 63.134 62.300 0.086 0.000 1.128 201 V CB 0.040 31.892 31.823 0.047 0.000 0.849 201 V HN 0.607 nan 8.190 nan 0.000 0.475 202 T N -0.902 113.688 114.554 0.059 0.000 2.788 202 T HA 0.107 4.466 4.350 0.015 0.000 0.287 202 T C 1.532 176.267 174.700 0.059 0.000 1.007 202 T CA 0.533 62.661 62.100 0.047 0.000 1.005 202 T CB 1.104 69.991 68.868 0.031 0.000 1.012 202 T HN 0.455 nan 8.240 nan 0.000 0.530 203 T N -1.296 113.287 114.554 0.048 0.000 2.833 203 T HA -0.073 4.286 4.350 0.015 0.000 0.269 203 T C 2.237 176.969 174.700 0.053 0.000 1.054 203 T CA 0.932 63.062 62.100 0.051 0.000 1.135 203 T CB -0.903 67.991 68.868 0.043 0.000 0.869 203 T HN 0.820 nan 8.240 nan 0.000 0.466 204 A N 1.911 124.760 122.820 0.050 0.000 1.897 204 A HA -0.008 4.321 4.320 0.015 0.000 0.215 204 A C 2.273 179.905 177.584 0.081 0.000 1.181 204 A CA 1.335 53.404 52.037 0.052 0.000 0.620 204 A CB -0.564 18.459 19.000 0.038 0.000 0.821 204 A HN 0.644 nan 8.150 nan 0.000 0.443 205 E N -0.797 119.463 120.200 0.101 0.000 2.274 205 E HA -0.135 4.224 4.350 0.015 0.000 0.194 205 E C 2.165 178.887 176.600 0.203 0.000 0.996 205 E CA 0.639 57.151 56.400 0.186 0.000 0.840 205 E CB -0.090 29.721 29.700 0.185 0.000 0.772 205 E HN 0.602 nan 8.360 nan 0.000 0.491 206 R N 1.177 121.746 120.500 0.116 0.000 2.062 206 R HA -0.150 4.200 4.340 0.015 0.000 0.231 206 R C 1.921 178.244 176.300 0.038 0.000 1.136 206 R CA 1.243 57.382 56.100 0.064 0.000 0.948 206 R CB 0.088 30.418 30.300 0.049 0.000 0.845 206 R HN -0.001 nan 8.270 nan 0.000 0.430 207 E N 0.757 120.988 120.200 0.051 0.000 2.147 207 E HA -0.245 4.115 4.350 0.015 0.000 0.199 207 E C 2.009 178.634 176.600 0.042 0.000 1.005 207 E CA 1.516 57.941 56.400 0.043 0.000 0.810 207 E CB -0.280 29.450 29.700 0.051 0.000 0.736 207 E HN 0.522 nan 8.360 nan 0.000 0.460 208 I N 0.356 120.969 120.570 0.073 0.000 2.202 208 I HA -0.219 3.960 4.170 0.015 0.000 0.242 208 I C 2.376 178.456 176.117 -0.062 0.000 1.091 208 I CA 0.729 62.082 61.300 0.089 0.000 1.368 208 I CB -0.308 37.819 38.000 0.212 0.000 1.058 208 I HN -0.070 nan 8.210 nan 0.000 0.410 209 V N 0.889 120.725 119.914 -0.131 0.000 2.594 209 V HA -0.250 3.879 4.120 0.015 0.000 0.253 209 V C 2.574 178.553 176.094 -0.193 0.000 1.069 209 V CA 1.711 63.828 62.300 -0.305 0.000 1.082 209 V CB -0.916 30.706 31.823 -0.335 0.000 0.680 209 V HN 0.419 nan 8.190 nan 0.000 0.469 210 R N 0.225 120.667 120.500 -0.098 0.000 2.073 210 R HA -0.185 4.164 4.340 0.015 0.000 0.229 210 R C 2.123 178.385 176.300 -0.063 0.000 1.120 210 R CA 1.899 57.963 56.100 -0.061 0.000 0.967 210 R CB -0.332 29.953 30.300 -0.025 0.000 0.862 210 R HN 0.541 nan 8.270 nan 0.000 0.436 211 D N 0.351 120.721 120.400 -0.050 0.000 2.117 211 D HA -0.143 4.507 4.640 0.015 0.000 0.197 211 D C 1.863 178.109 176.300 -0.090 0.000 0.987 211 D CA 1.333 55.324 54.000 -0.016 0.000 0.829 211 D CB -0.018 40.832 40.800 0.084 0.000 0.961 211 D HN 0.286 nan 8.370 nan 0.000 0.460 212 I N 0.123 120.531 120.570 -0.270 0.000 2.226 212 I HA -0.238 3.941 4.170 0.015 0.000 0.245 212 I C 2.494 178.506 176.117 -0.175 0.000 1.100 212 I CA 0.949 62.006 61.300 -0.405 0.000 1.374 212 I CB -0.304 37.330 38.000 -0.610 0.000 1.057 212 I HN 0.057 nan 8.210 nan 0.000 0.413 213 K N 1.408 121.739 120.400 -0.116 0.000 2.020 213 K HA -0.248 4.082 4.320 0.015 0.000 0.212 213 K C 1.914 178.518 176.600 0.006 0.000 1.050 213 K CA 1.986 58.272 56.287 -0.002 0.000 0.929 213 K CB -0.085 32.424 32.500 0.015 0.000 0.714 213 K HN 0.337 nan 8.250 nan 0.000 0.443 214 E N -0.216 119.953 120.200 -0.051 0.000 2.268 214 E HA -0.130 4.229 4.350 0.015 0.000 0.195 214 E C 1.928 178.504 176.600 -0.040 0.000 0.995 214 E CA 0.744 57.095 56.400 -0.082 0.000 0.836 214 E CB 0.240 29.896 29.700 -0.074 0.000 0.763 214 E HN 0.213 nan 8.360 nan 0.000 0.491 215 K N 0.015 120.413 120.400 -0.004 0.000 2.108 215 K HA 0.036 4.365 4.320 0.015 0.000 0.204 215 K C 1.991 178.623 176.600 0.053 0.000 1.036 215 K CA 0.618 56.925 56.287 0.033 0.000 0.965 215 K CB -0.031 32.518 32.500 0.081 0.000 0.804 215 K HN 0.052 nan 8.250 nan 0.000 0.454 216 L N 0.839 122.095 121.223 0.056 0.000 2.316 216 L HA 0.103 4.452 4.340 0.015 0.000 0.207 216 L C 0.928 177.912 176.870 0.190 0.000 1.070 216 L CA 0.319 55.214 54.840 0.092 0.000 0.820 216 L CB -0.327 41.769 42.059 0.063 0.000 0.992 216 L HN 0.006 nan 8.230 nan 0.000 0.466 217 C N 0.677 120.110 119.300 0.221 0.000 2.641 217 C HA 0.194 4.663 4.460 0.015 0.000 0.412 217 C C 0.115 175.427 174.990 0.537 0.000 1.312 217 C CA -0.274 58.962 59.018 0.363 0.000 1.838 217 C CB -1.717 26.258 27.740 0.392 0.000 2.682 217 C HN 0.479 nan 8.230 nan 0.000 0.627 218 Y N -0.859 119.603 120.300 0.271 0.000 2.592 218 Y HA 0.634 5.194 4.550 0.017 0.000 0.334 218 Y C -1.098 174.905 175.900 0.171 0.000 1.136 218 Y CA -1.365 56.887 58.100 0.253 0.000 1.042 218 Y CB 0.471 39.039 38.460 0.179 0.000 1.325 218 Y HN 0.287 nan 8.280 nan 0.000 0.457 219 V N 3.145 123.049 119.914 -0.018 0.000 2.461 219 V HA 0.603 4.732 4.120 0.015 0.000 0.275 219 V C 0.443 176.358 176.094 -0.298 0.000 1.047 219 V CA -0.075 62.116 62.300 -0.182 0.000 0.955 219 V CB 0.752 32.558 31.823 -0.027 0.000 0.988 219 V HN 0.923 nan 8.190 nan 0.000 0.471 220 A N 4.665 127.260 122.820 -0.375 0.000 2.309 220 A HA 0.454 4.784 4.320 0.015 0.000 0.290 220 A C 0.879 178.311 177.584 -0.253 0.000 1.206 220 A CA -0.403 51.415 52.037 -0.364 0.000 0.850 220 A CB 0.387 19.134 19.000 -0.420 0.000 1.118 220 A HN 0.894 nan 8.150 nan 0.000 0.523 221 L N 1.868 122.984 121.223 -0.177 0.000 2.013 221 L HA -0.098 4.252 4.340 0.015 0.000 0.212 221 L C 0.534 177.306 176.870 -0.165 0.000 1.073 221 L CA 2.192 56.940 54.840 -0.154 0.000 0.753 221 L CB 0.006 42.012 42.059 -0.089 0.000 0.890 221 L HN 0.737 nan 8.230 nan 0.000 0.432 222 D N -1.924 118.390 120.400 -0.144 0.000 2.469 222 D HA 0.038 4.687 4.640 0.015 0.000 0.251 222 D C 0.542 176.785 176.300 -0.096 0.000 1.173 222 D CA -0.449 53.488 54.000 -0.105 0.000 0.882 222 D CB 1.062 41.808 40.800 -0.090 0.000 1.129 222 D HN 0.078 nan 8.370 nan 0.000 0.549 223 F N 3.565 123.403 119.950 -0.185 0.000 2.075 223 F HA -0.138 4.399 4.527 0.017 0.000 0.297 223 F C 1.894 177.660 175.800 -0.057 0.000 1.113 223 F CA 1.579 59.502 58.000 -0.128 0.000 1.218 223 F CB 0.304 39.269 39.000 -0.058 0.000 0.984 223 F HN 0.371 nan 8.300 nan 0.000 0.472 224 E N 0.431 120.618 120.200 -0.021 0.000 2.118 224 E HA -0.211 4.148 4.350 0.015 0.000 0.195 224 E C 1.956 178.468 176.600 -0.147 0.000 0.992 224 E CA 1.588 57.935 56.400 -0.088 0.000 0.804 224 E CB -0.511 29.198 29.700 0.015 0.000 0.741 224 E HN 0.522 nan 8.360 nan 0.000 0.458 225 N N 0.046 118.662 118.700 -0.140 0.000 2.331 225 N HA -0.116 4.634 4.740 0.015 0.000 0.180 225 N C 1.318 176.712 175.510 -0.193 0.000 1.019 225 N CA 0.571 53.540 53.050 -0.135 0.000 0.881 225 N CB 0.115 38.538 38.487 -0.108 0.000 0.972 225 N HN 0.163 nan 8.380 nan 0.000 0.435 226 E N 0.782 120.783 120.200 -0.331 0.000 2.112 226 E HA -0.002 4.358 4.350 0.015 0.000 0.190 226 E C 1.995 178.442 176.600 -0.255 0.000 0.979 226 E CA 0.551 56.660 56.400 -0.485 0.000 0.814 226 E CB -0.031 28.975 29.700 -1.157 0.000 0.762 226 E HN 0.319 nan 8.360 nan 0.000 0.460 227 M N 0.309 119.762 119.600 -0.246 0.000 2.229 227 M HA -0.044 4.445 4.480 0.015 0.000 0.264 227 M C 2.232 178.501 176.300 -0.052 0.000 1.063 227 M CA 0.957 56.202 55.300 -0.092 0.000 1.114 227 M CB -0.937 31.517 32.600 -0.244 0.000 1.387 227 M HN 0.011 nan 8.290 nan 0.000 0.420 228 A N -0.547 122.224 122.820 -0.081 0.000 1.968 228 A HA -0.069 4.260 4.320 0.015 0.000 0.217 228 A C 2.227 179.792 177.584 -0.031 0.000 1.169 228 A CA 1.748 53.757 52.037 -0.048 0.000 0.638 228 A CB -0.819 18.150 19.000 -0.052 0.000 0.812 228 A HN 0.453 nan 8.150 nan 0.000 0.446 229 T N -0.105 114.422 114.554 -0.045 0.000 3.023 229 T HA 0.192 4.552 4.350 0.015 0.000 0.266 229 T C 2.085 176.797 174.700 0.020 0.000 1.093 229 T CA 0.977 63.062 62.100 -0.024 0.000 1.129 229 T CB -0.119 68.719 68.868 -0.050 0.000 0.899 229 T HN 0.527 nan 8.240 nan 0.000 0.491 230 A N 1.577 124.431 122.820 0.057 0.000 1.872 230 A HA 0.349 4.678 4.320 0.015 0.000 0.214 230 A C 2.616 180.236 177.584 0.061 0.000 1.187 230 A CA 1.370 53.474 52.037 0.112 0.000 0.614 230 A CB -1.027 18.102 19.000 0.215 0.000 0.826 230 A HN 0.460 nan 8.150 nan 0.000 0.442 231 A N 0.253 123.095 122.820 0.037 0.000 2.019 231 A HA -0.060 4.270 4.320 0.015 0.000 0.219 231 A C 2.440 180.032 177.584 0.014 0.000 1.164 231 A CA 2.327 54.375 52.037 0.018 0.000 0.644 231 A CB -0.670 18.333 19.000 0.006 0.000 0.805 231 A HN 0.847 nan 8.150 nan 0.000 0.449 232 S N -0.566 115.141 115.700 0.012 0.000 2.371 232 S HA 0.105 4.584 4.470 0.015 0.000 0.219 232 S C 1.232 175.839 174.600 0.011 0.000 1.040 232 S CA 0.700 58.905 58.200 0.007 0.000 0.958 232 S CB -0.673 62.528 63.200 0.000 0.000 0.860 232 S HN 0.842 nan 8.310 nan 0.000 0.487 233 S N 0.231 115.941 115.700 0.016 0.000 2.798 233 S HA 0.718 5.198 4.470 0.015 0.000 0.312 233 S C -0.203 174.415 174.600 0.029 0.000 1.122 233 S CA -0.645 57.566 58.200 0.018 0.000 0.949 233 S CB 1.568 64.776 63.200 0.013 0.000 1.235 233 S HN 0.188 nan 8.310 nan 0.000 0.552 234 S N 0.853 116.571 115.700 0.030 0.000 2.751 234 S HA 0.232 4.711 4.470 0.015 0.000 0.247 234 S C 0.905 175.529 174.600 0.040 0.000 1.103 234 S CA -0.189 58.036 58.200 0.041 0.000 1.090 234 S CB -0.024 63.199 63.200 0.038 0.000 0.928 234 S HN 0.770 nan 8.310 nan 0.000 0.502 235 S N 0.534 116.255 115.700 0.035 0.000 2.562 235 S HA 0.119 4.598 4.470 0.015 0.000 0.221 235 S C 1.029 175.650 174.600 0.034 0.000 0.975 235 S CA 0.176 58.392 58.200 0.026 0.000 0.918 235 S CB -0.299 62.909 63.200 0.014 0.000 0.772 235 S HN 0.357 nan 8.310 nan 0.000 0.531 236 L N 1.092 122.353 121.223 0.064 0.000 2.640 236 L HA 0.424 4.774 4.340 0.015 0.000 0.230 236 L C 0.666 177.607 176.870 0.119 0.000 1.123 236 L CA 0.269 55.170 54.840 0.102 0.000 0.900 236 L CB -0.383 41.780 42.059 0.175 0.000 1.146 236 L HN 0.243 nan 8.230 nan 0.000 0.484 237 E N 0.496 120.750 120.200 0.090 0.000 2.349 237 E HA 0.395 4.754 4.350 0.015 0.000 0.262 237 E C -0.214 176.429 176.600 0.071 0.000 1.088 237 E CA -0.396 56.057 56.400 0.088 0.000 0.899 237 E CB 1.039 30.786 29.700 0.078 0.000 1.044 237 E HN -0.105 nan 8.360 nan 0.000 0.420 238 K N 0.680 121.126 120.400 0.077 0.000 2.508 238 K HA 0.430 4.760 4.320 0.015 0.000 0.260 238 K C -0.972 175.680 176.600 0.086 0.000 0.949 238 K CA -0.667 55.663 56.287 0.071 0.000 0.834 238 K CB 2.297 34.838 32.500 0.069 0.000 1.365 238 K HN 0.388 nan 8.250 nan 0.000 0.437 239 S N 0.546 116.298 115.700 0.086 0.000 2.690 239 S HA 0.607 5.087 4.470 0.015 0.000 0.291 239 S C -1.264 173.433 174.600 0.163 0.000 1.138 239 S CA -0.605 57.656 58.200 0.101 0.000 1.013 239 S CB 0.895 64.133 63.200 0.064 0.000 1.053 239 S HN 0.555 nan 8.310 nan 0.000 0.539 240 Y N 0.590 120.886 120.300 -0.007 0.000 2.390 240 Y HA 0.295 4.855 4.550 0.018 0.000 0.324 240 Y C -1.024 174.867 175.900 -0.015 0.000 1.151 240 Y CA -0.416 57.676 58.100 -0.013 0.000 1.053 240 Y CB 1.037 39.483 38.460 -0.024 0.000 1.277 240 Y HN 0.712 nan 8.280 nan 0.000 0.432 241 E N 5.685 125.560 120.200 -0.541 0.000 2.229 241 E HA 0.362 4.721 4.350 0.015 0.000 0.283 241 E C -1.136 175.166 176.600 -0.497 0.000 1.030 241 E CA -0.554 55.618 56.400 -0.380 0.000 0.836 241 E CB 0.760 30.297 29.700 -0.271 0.000 1.068 241 E HN 0.670 nan 8.360 nan 0.000 0.401 242 L N 6.065 127.201 121.223 -0.145 0.000 2.475 242 L HA 0.188 4.537 4.340 0.015 0.000 0.253 242 L C -1.480 175.364 176.870 -0.043 0.000 1.198 242 L CA -1.170 53.669 54.840 -0.001 0.000 0.814 242 L CB -0.118 41.987 42.059 0.078 0.000 1.134 242 L HN 0.570 nan 8.230 nan 0.000 0.478 243 P HA -0.122 nan 4.420 nan 0.000 0.216 243 P C 0.786 178.079 177.300 -0.012 0.000 1.153 243 P CA 1.099 64.196 63.100 -0.006 0.000 0.848 243 P CB 0.013 31.726 31.700 0.021 0.000 0.787 244 D N -1.465 118.932 120.400 -0.004 0.000 2.219 244 D HA -0.067 4.582 4.640 0.015 0.000 0.205 244 D C 1.597 177.888 176.300 -0.015 0.000 0.970 244 D CA 1.908 55.903 54.000 -0.009 0.000 0.851 244 D CB -0.707 40.089 40.800 -0.007 0.000 0.943 244 D HN 0.322 nan 8.370 nan 0.000 0.488 245 G N -0.416 108.372 108.800 -0.021 0.000 3.288 245 G HA2 -0.200 3.769 3.960 0.015 0.000 0.195 245 G HA3 -0.200 3.769 3.960 0.015 0.000 0.195 245 G C -0.049 174.837 174.900 -0.024 0.000 1.093 245 G CA -0.150 44.934 45.100 -0.027 0.000 0.852 245 G HN 0.356 nan 8.290 nan 0.000 0.453 246 Q N 1.046 120.839 119.800 -0.011 0.000 2.348 246 Q HA 0.347 4.697 4.340 0.015 0.000 0.331 246 Q C 0.053 176.053 176.000 -0.000 0.000 1.099 246 Q CA 0.467 56.270 55.803 0.000 0.000 1.021 246 Q CB 1.359 30.101 28.738 0.006 0.000 1.166 246 Q HN 0.304 nan 8.270 nan 0.000 0.393 247 V N 4.649 124.569 119.914 0.012 0.000 2.612 247 V HA 0.603 4.732 4.120 0.015 0.000 0.301 247 V C 0.153 176.272 176.094 0.043 0.000 1.046 247 V CA -0.609 61.702 62.300 0.018 0.000 0.946 247 V CB 1.357 33.189 31.823 0.015 0.000 1.003 247 V HN 0.665 nan 8.190 nan 0.000 0.459 248 I N -0.204 120.391 120.570 0.042 0.000 2.802 248 I HA 0.680 4.859 4.170 0.015 0.000 0.298 248 I C -0.523 175.635 176.117 0.069 0.000 1.176 248 I CA -0.455 60.844 61.300 -0.001 0.000 1.025 248 I CB 2.566 40.346 38.000 -0.367 0.000 1.243 248 I HN 0.426 nan 8.210 nan 0.000 0.424 249 T N 5.751 120.400 114.554 0.158 0.000 2.837 249 T HA 0.491 4.851 4.350 0.015 0.000 0.285 249 T C -0.343 174.454 174.700 0.162 0.000 0.984 249 T CA -0.314 61.877 62.100 0.153 0.000 1.049 249 T CB 1.456 70.418 68.868 0.156 0.000 0.947 249 T HN 0.429 nan 8.240 nan 0.000 0.472 250 I N 3.197 123.830 120.570 0.104 0.000 2.382 250 I HA 0.538 4.717 4.170 0.015 0.000 0.286 250 I C 0.583 176.747 176.117 0.079 0.000 1.002 250 I CA -0.158 61.188 61.300 0.076 0.000 1.135 250 I CB 0.900 38.905 38.000 0.008 0.000 1.288 250 I HN 0.773 nan 8.210 nan 0.000 0.448 251 G N 6.063 114.903 108.800 0.066 0.000 3.223 251 G HA2 -0.010 3.959 3.960 0.015 0.000 0.198 251 G HA3 -0.010 3.959 3.960 0.015 0.000 0.198 251 G C 0.850 175.750 174.900 -0.001 0.000 1.980 251 G CA 0.348 45.484 45.100 0.059 0.000 0.828 251 G HN 0.719 nan 8.290 nan 0.000 0.680 252 N N 0.809 119.457 118.700 -0.086 0.000 2.443 252 N HA -0.095 4.654 4.740 0.015 0.000 0.184 252 N C 1.475 176.570 175.510 -0.693 0.000 1.037 252 N CA 1.370 54.176 53.050 -0.406 0.000 0.896 252 N CB -0.092 38.252 38.487 -0.239 0.000 0.959 252 N HN 0.450 nan 8.380 nan 0.000 0.442 253 E N 1.153 121.172 120.200 -0.302 0.000 2.511 253 E HA -0.072 4.287 4.350 0.015 0.000 0.196 253 E C 1.229 177.738 176.600 -0.152 0.000 1.066 253 E CA 0.082 56.355 56.400 -0.212 0.000 0.871 253 E CB -0.094 29.535 29.700 -0.118 0.000 0.863 253 E HN 0.542 nan 8.360 nan 0.000 0.520 254 R N 0.355 120.778 120.500 -0.129 0.000 2.066 254 R HA -0.067 4.282 4.340 0.015 0.000 0.232 254 R C 1.989 178.350 176.300 0.102 0.000 1.131 254 R CA 2.014 58.179 56.100 0.108 0.000 0.955 254 R CB -0.343 30.181 30.300 0.374 0.000 0.851 254 R HN 0.356 nan 8.270 nan 0.000 0.432 255 F N -1.416 118.542 119.950 0.013 0.000 2.731 255 F HA 0.359 4.896 4.527 0.017 0.000 0.298 255 F C 1.783 177.599 175.800 0.027 0.000 1.106 255 F CA -0.433 57.449 58.000 -0.197 0.000 1.329 255 F CB -0.088 38.615 39.000 -0.496 0.000 1.100 255 F HN -0.302 nan 8.300 nan 0.000 0.592 256 R N 0.138 120.556 120.500 -0.137 0.000 2.115 256 R HA -0.077 4.272 4.340 0.015 0.000 0.226 256 R C 2.300 178.732 176.300 0.221 0.000 1.100 256 R CA 1.218 57.451 56.100 0.221 0.000 0.980 256 R CB -0.908 29.521 30.300 0.215 0.000 0.875 256 R HN 0.556 nan 8.270 nan 0.000 0.445 257 C N 1.754 121.141 119.300 0.145 0.000 2.462 257 C HA 0.019 4.488 4.460 0.015 0.000 0.278 257 C C -0.548 174.382 174.990 -0.101 0.000 1.253 257 C CA 0.535 59.657 59.018 0.173 0.000 1.713 257 C CB -0.922 26.900 27.740 0.137 0.000 2.049 257 C HN 0.268 nan 8.230 nan 0.000 0.477 258 P HA -0.034 nan 4.420 nan 0.000 0.233 258 P C 1.064 178.157 177.300 -0.344 0.000 1.167 258 P CA 1.351 64.099 63.100 -0.586 0.000 0.770 258 P CB -0.251 30.783 31.700 -1.110 0.000 0.837 259 E N 0.537 120.558 120.200 -0.298 0.000 2.204 259 E HA -0.108 4.251 4.350 0.015 0.000 0.194 259 E C 1.635 177.845 176.600 -0.649 0.000 0.989 259 E CA 1.442 57.582 56.400 -0.433 0.000 0.824 259 E CB -1.246 28.076 29.700 -0.631 0.000 0.756 259 E HN 0.092 nan 8.360 nan 0.000 0.477 260 T N 1.049 115.191 114.554 -0.687 0.000 2.822 260 T HA -0.171 4.189 4.350 0.015 0.000 0.270 260 T C 1.707 176.152 174.700 -0.425 0.000 1.064 260 T CA 1.298 62.997 62.100 -0.669 0.000 1.131 260 T CB -0.242 68.301 68.868 -0.540 0.000 0.858 260 T HN 0.188 nan 8.240 nan 0.000 0.483 261 L N -0.691 120.328 121.223 -0.340 0.000 2.131 261 L HA -0.010 4.339 4.340 0.015 0.000 0.210 261 L C 2.035 178.645 176.870 -0.433 0.000 1.092 261 L CA 1.339 55.965 54.840 -0.356 0.000 0.759 261 L CB -0.514 41.309 42.059 -0.393 0.000 0.903 261 L HN 0.269 nan 8.230 nan 0.000 0.435 262 F N -0.822 118.949 119.950 -0.298 0.000 2.530 262 F HA 0.068 4.604 4.527 0.015 0.000 0.292 262 F C 0.997 176.681 175.800 -0.194 0.000 1.109 262 F CA 0.203 58.075 58.000 -0.215 0.000 1.450 262 F CB 0.296 39.071 39.000 -0.376 0.000 1.114 262 F HN 0.006 nan 8.300 nan 0.000 0.560 263 Q N 0.253 119.907 119.800 -0.243 0.000 2.932 263 Q HA 0.199 4.548 4.340 0.015 0.000 0.248 263 Q C -2.164 173.680 176.000 -0.259 0.000 0.982 263 Q CA -1.621 54.031 55.803 -0.252 0.000 0.730 263 Q CB 1.395 29.910 28.738 -0.372 0.000 1.249 263 Q HN -0.034 nan 8.270 nan 0.000 0.476 264 P HA -0.222 nan 4.420 nan 0.000 0.221 264 P C 1.329 178.622 177.300 -0.012 0.000 1.145 264 P CA 1.352 64.390 63.100 -0.103 0.000 0.795 264 P CB 0.223 31.874 31.700 -0.081 0.000 0.775 265 S N -1.636 114.098 115.700 0.057 0.000 2.420 265 S HA -0.215 4.264 4.470 0.015 0.000 0.237 265 S C 1.828 176.521 174.600 0.156 0.000 1.023 265 S CA 0.974 59.235 58.200 0.101 0.000 0.991 265 S CB -1.949 61.318 63.200 0.112 0.000 0.792 265 S HN 0.142 nan 8.310 nan 0.000 0.488 266 F N 2.212 122.078 119.950 -0.140 0.000 2.154 266 F HA -0.077 4.455 4.527 0.009 0.000 0.301 266 F C 2.060 177.777 175.800 -0.138 0.000 1.087 266 F CA 1.281 59.174 58.000 -0.179 0.000 1.274 266 F CB -0.300 38.466 39.000 -0.389 0.000 1.009 266 F HN 0.344 nan 8.300 nan 0.000 0.485 267 I N -2.515 118.070 120.570 0.026 0.000 3.904 267 I HA 0.479 4.658 4.170 0.015 0.000 0.333 267 I C 0.895 177.038 176.117 0.044 0.000 1.361 267 I CA 0.378 61.705 61.300 0.044 0.000 1.116 267 I CB -0.153 37.850 38.000 0.005 0.000 1.028 267 I HN 0.097 nan 8.210 nan 0.000 0.398 268 G N 2.220 111.042 108.800 0.037 0.000 2.341 268 G HA2 -0.216 3.753 3.960 0.015 0.000 0.278 268 G HA3 -0.216 3.753 3.960 0.015 0.000 0.278 268 G C -0.313 174.595 174.900 0.014 0.000 1.111 268 G CA 0.075 45.190 45.100 0.026 0.000 0.982 268 G HN 0.440 nan 8.290 nan 0.000 0.502 269 M N -0.805 118.800 119.600 0.007 0.000 2.705 269 M HA 0.446 4.935 4.480 0.015 0.000 0.311 269 M C 1.009 177.306 176.300 -0.005 0.000 1.214 269 M CA -0.919 54.378 55.300 -0.005 0.000 0.920 269 M CB 1.324 33.912 32.600 -0.021 0.000 1.687 269 M HN 0.069 nan 8.290 nan 0.000 0.481 270 E N 0.106 120.299 120.200 -0.011 0.000 2.364 270 E HA 0.067 4.426 4.350 0.015 0.000 0.196 270 E C 0.454 177.042 176.600 -0.019 0.000 0.990 270 E CA 0.162 56.555 56.400 -0.011 0.000 0.886 270 E CB 0.502 30.195 29.700 -0.011 0.000 0.866 270 E HN 0.600 nan 8.360 nan 0.000 0.493 271 S N 0.470 116.152 115.700 -0.029 0.000 2.576 271 S HA 0.292 4.771 4.470 0.015 0.000 0.272 271 S C 0.130 174.702 174.600 -0.046 0.000 1.352 271 S CA -0.102 58.073 58.200 -0.041 0.000 1.021 271 S CB 0.654 63.822 63.200 -0.054 0.000 0.887 271 S HN 0.215 nan 8.310 nan 0.000 0.542 272 A N 2.729 125.515 122.820 -0.056 0.000 2.252 272 A HA 0.708 5.038 4.320 0.015 0.000 0.305 272 A C 0.779 178.306 177.584 -0.096 0.000 1.097 272 A CA -0.193 51.802 52.037 -0.070 0.000 0.849 272 A CB -0.204 18.750 19.000 -0.076 0.000 1.142 272 A HN 1.085 nan 8.150 nan 0.000 0.499 273 G N -0.826 107.906 108.800 -0.114 0.000 2.614 273 G HA2 0.360 4.330 3.960 0.015 0.000 0.239 273 G HA3 0.360 4.330 3.960 0.015 0.000 0.239 273 G C 1.010 175.825 174.900 -0.142 0.000 1.240 273 G CA 0.144 45.197 45.100 -0.078 0.000 0.842 273 G HN 1.132 nan 8.290 nan 0.000 0.584 274 I N -0.620 119.865 120.570 -0.143 0.000 2.286 274 I HA -0.200 3.980 4.170 0.015 0.000 0.248 274 I C 2.297 178.365 176.117 -0.082 0.000 1.115 274 I CA 1.764 62.952 61.300 -0.187 0.000 1.392 274 I CB -0.655 37.135 38.000 -0.349 0.000 1.065 274 I HN 0.677 nan 8.210 nan 0.000 0.418 275 H N 1.596 120.577 119.070 -0.149 0.000 2.389 275 H HA -0.045 4.520 4.556 0.014 0.000 0.299 275 H C 1.593 176.949 175.328 0.047 0.000 1.081 275 H CA 1.646 57.702 56.048 0.014 0.000 1.345 275 H CB -0.891 28.959 29.762 0.146 0.000 1.393 275 H HN 0.552 nan 8.280 nan 0.000 0.520 276 E N 0.662 120.517 120.200 -0.576 0.000 2.046 276 E HA -0.108 4.252 4.350 0.015 0.000 0.190 276 E C 2.488 179.040 176.600 -0.080 0.000 0.982 276 E CA 1.811 58.004 56.400 -0.345 0.000 0.800 276 E CB -0.041 29.417 29.700 -0.403 0.000 0.756 276 E HN 0.720 nan 8.360 nan 0.000 0.449 277 T N -0.527 113.967 114.554 -0.100 0.000 2.759 277 T HA -0.166 4.194 4.350 0.015 0.000 0.269 277 T C 2.107 176.788 174.700 -0.031 0.000 1.042 277 T CA 1.778 63.845 62.100 -0.055 0.000 1.140 277 T CB -0.788 68.036 68.868 -0.073 0.000 0.864 277 T HN -0.026 nan 8.240 nan 0.000 0.455 278 T N 0.892 115.433 114.554 -0.020 0.000 2.684 278 T HA -0.114 4.245 4.350 0.015 0.000 0.267 278 T C 1.459 176.157 174.700 -0.004 0.000 1.036 278 T CA 1.701 63.794 62.100 -0.012 0.000 1.148 278 T CB -0.700 68.181 68.868 0.022 0.000 0.863 278 T HN 0.589 nan 8.240 nan 0.000 0.436 279 Y N 2.331 122.593 120.300 -0.063 0.000 2.114 279 Y HA -0.188 4.371 4.550 0.014 0.000 0.284 279 Y C 2.148 178.012 175.900 -0.061 0.000 1.143 279 Y CA 1.554 59.630 58.100 -0.041 0.000 1.135 279 Y CB -0.811 37.656 38.460 0.013 0.000 0.980 279 Y HN 0.270 nan 8.280 nan 0.000 0.499 280 N N -0.700 117.992 118.700 -0.014 0.000 2.094 280 N HA -0.281 4.468 4.740 0.015 0.000 0.191 280 N C 2.090 177.504 175.510 -0.160 0.000 1.023 280 N CA 1.393 54.381 53.050 -0.104 0.000 0.857 280 N CB -0.411 38.073 38.487 -0.005 0.000 1.013 280 N HN 0.357 nan 8.380 nan 0.000 0.426 281 S N 0.997 116.619 115.700 -0.130 0.000 2.353 281 S HA -0.094 4.386 4.470 0.015 0.000 0.222 281 S C 1.922 176.407 174.600 -0.192 0.000 1.035 281 S CA 0.921 59.038 58.200 -0.139 0.000 1.025 281 S CB -0.300 62.832 63.200 -0.115 0.000 0.902 281 S HN 0.220 nan 8.310 nan 0.000 0.440 282 I N 1.419 121.835 120.570 -0.256 0.000 2.163 282 I HA -0.209 3.970 4.170 0.015 0.000 0.243 282 I C 2.609 178.549 176.117 -0.297 0.000 1.085 282 I CA 1.231 62.336 61.300 -0.326 0.000 1.347 282 I CB -0.357 37.314 38.000 -0.548 0.000 1.044 282 I HN 0.368 nan 8.210 nan 0.000 0.408 283 M N 0.247 119.624 119.600 -0.372 0.000 2.149 283 M HA -0.225 4.264 4.480 0.015 0.000 0.261 283 M C 2.001 178.205 176.300 -0.161 0.000 1.064 283 M CA 1.609 56.722 55.300 -0.312 0.000 1.102 283 M CB -1.008 31.313 32.600 -0.464 0.000 1.369 283 M HN 0.112 nan 8.290 nan 0.000 0.408 284 K N -0.307 120.015 120.400 -0.130 0.000 2.546 284 K HA 0.040 4.369 4.320 0.015 0.000 0.198 284 K C -0.254 176.378 176.600 0.053 0.000 1.028 284 K CA -0.271 55.998 56.287 -0.030 0.000 1.150 284 K CB 0.149 32.640 32.500 -0.016 0.000 0.876 284 K HN 0.273 nan 8.250 nan 0.000 0.508 285 C N -0.325 118.970 119.300 -0.009 0.000 2.531 285 C HA 0.268 4.737 4.460 0.015 0.000 0.369 285 C C 0.026 175.015 174.990 -0.001 0.000 1.258 285 C CA -1.215 57.827 59.018 0.039 0.000 1.876 285 C CB 1.216 28.917 27.740 -0.066 0.000 2.256 285 C HN 0.432 nan 8.230 nan 0.000 0.510 286 D N 0.318 120.703 120.400 -0.026 0.000 2.455 286 D HA 0.018 4.667 4.640 0.015 0.000 0.241 286 D C 0.851 177.112 176.300 -0.065 0.000 1.138 286 D CA -0.082 53.879 54.000 -0.066 0.000 0.877 286 D CB 0.434 41.163 40.800 -0.117 0.000 1.187 286 D HN 0.405 nan 8.370 nan 0.000 0.451 287 I N 3.019 123.562 120.570 -0.045 0.000 2.264 287 I HA -0.259 3.920 4.170 0.015 0.000 0.248 287 I C 1.268 177.375 176.117 -0.016 0.000 1.111 287 I CA 1.643 62.930 61.300 -0.022 0.000 1.382 287 I CB -0.215 37.778 38.000 -0.012 0.000 1.060 287 I HN 0.425 nan 8.210 nan 0.000 0.418 288 D N 0.511 120.888 120.400 -0.037 0.000 2.117 288 D HA -0.104 4.546 4.640 0.015 0.000 0.198 288 D C 2.045 178.334 176.300 -0.018 0.000 0.982 288 D CA 1.976 55.961 54.000 -0.024 0.000 0.828 288 D CB -0.378 40.399 40.800 -0.039 0.000 0.967 288 D HN 0.645 nan 8.370 nan 0.000 0.464 289 I N -1.806 118.715 120.570 -0.082 0.000 3.735 289 I HA 0.115 4.294 4.170 0.015 0.000 0.310 289 I C 1.554 177.673 176.117 0.002 0.000 1.270 289 I CA -0.003 61.262 61.300 -0.058 0.000 1.207 289 I CB 0.168 37.995 38.000 -0.287 0.000 1.013 289 I HN -0.273 nan 8.210 nan 0.000 0.452 290 R N 1.983 122.491 120.500 0.013 0.000 2.092 290 R HA -0.068 4.281 4.340 0.015 0.000 0.231 290 R C 1.864 178.264 176.300 0.166 0.000 1.119 290 R CA 1.166 57.290 56.100 0.041 0.000 0.970 290 R CB -0.527 29.828 30.300 0.093 0.000 0.864 290 R HN 0.413 nan 8.270 nan 0.000 0.440 291 K N 0.809 121.312 120.400 0.171 0.000 2.057 291 K HA -0.127 4.202 4.320 0.015 0.000 0.207 291 K C 1.614 178.319 176.600 0.175 0.000 1.049 291 K CA 1.692 58.095 56.287 0.194 0.000 0.931 291 K CB -0.105 32.465 32.500 0.116 0.000 0.714 291 K HN 0.090 nan 8.250 nan 0.000 0.440 292 D N -0.117 120.361 120.400 0.130 0.000 2.183 292 D HA -0.071 4.579 4.640 0.015 0.000 0.203 292 D C 1.576 177.926 176.300 0.084 0.000 0.969 292 D CA 0.667 54.733 54.000 0.110 0.000 0.842 292 D CB -0.060 40.817 40.800 0.128 0.000 0.957 292 D HN -0.038 nan 8.370 nan 0.000 0.484 293 L N -0.140 121.113 121.223 0.049 0.000 2.056 293 L HA -0.137 4.213 4.340 0.015 0.000 0.207 293 L C 2.036 178.889 176.870 -0.028 0.000 1.078 293 L CA 1.334 56.154 54.840 -0.033 0.000 0.749 293 L CB -0.934 41.044 42.059 -0.135 0.000 0.901 293 L HN 0.078 nan 8.230 nan 0.000 0.433 294 Y N -0.586 119.732 120.300 0.031 0.000 2.224 294 Y HA -0.144 4.415 4.550 0.016 0.000 0.289 294 Y C 2.377 178.299 175.900 0.037 0.000 1.146 294 Y CA 1.093 59.217 58.100 0.039 0.000 1.182 294 Y CB -0.642 37.845 38.460 0.045 0.000 0.983 294 Y HN 0.151 nan 8.280 nan 0.000 0.524 295 A N -0.931 122.004 122.820 0.191 0.000 2.238 295 A HA 0.065 4.395 4.320 0.015 0.000 0.208 295 A C 0.403 178.034 177.584 0.077 0.000 1.177 295 A CA 0.435 52.543 52.037 0.117 0.000 0.804 295 A CB -0.166 18.891 19.000 0.095 0.000 0.823 295 A HN 0.260 nan 8.150 nan 0.000 0.482 296 N N 1.334 120.073 118.700 0.064 0.000 2.725 296 N HA 0.116 4.865 4.740 0.015 0.000 0.248 296 N C -1.658 173.864 175.510 0.021 0.000 1.402 296 N CA -0.216 52.855 53.050 0.034 0.000 0.766 296 N CB 0.585 39.082 38.487 0.017 0.000 1.223 296 N HN 0.171 nan 8.380 nan 0.000 0.515 297 N N 1.209 119.930 118.700 0.033 0.000 2.767 297 N HA 0.161 4.910 4.740 0.015 0.000 0.238 297 N C -0.162 175.359 175.510 0.019 0.000 1.083 297 N CA -0.068 52.997 53.050 0.024 0.000 0.964 297 N CB 1.618 40.135 38.487 0.049 0.000 1.252 297 N HN 0.080 nan 8.380 nan 0.000 0.512 298 V N 3.038 122.953 119.914 0.002 0.000 2.614 298 V HA 0.248 4.378 4.120 0.015 0.000 0.291 298 V C 0.789 176.885 176.094 0.002 0.000 1.049 298 V CA 0.020 62.321 62.300 0.000 0.000 1.038 298 V CB 1.046 32.859 31.823 -0.016 0.000 0.980 298 V HN 0.433 nan 8.190 nan 0.000 0.481 299 M N 3.786 123.392 119.600 0.010 0.000 2.364 299 M HA 0.500 4.989 4.480 0.015 0.000 0.334 299 M C -0.177 176.126 176.300 0.005 0.000 1.107 299 M CA 0.088 55.393 55.300 0.010 0.000 0.988 299 M CB 1.896 34.509 32.600 0.021 0.000 1.673 299 M HN 0.725 nan 8.290 nan 0.000 0.441 300 S N 1.062 116.762 115.700 0.001 0.000 2.732 300 S HA 0.953 5.432 4.470 0.015 0.000 0.293 300 S C -0.394 174.200 174.600 -0.010 0.000 1.159 300 S CA 0.384 58.584 58.200 0.000 0.000 0.847 300 S CB 1.883 65.088 63.200 0.007 0.000 1.169 300 S HN 1.151 nan 8.310 nan 0.000 0.501 301 G N 0.140 108.930 108.800 -0.017 0.000 2.829 301 G HA2 0.024 3.993 3.960 0.015 0.000 0.628 301 G HA3 0.024 3.993 3.960 0.015 0.000 0.628 301 G C 0.687 175.543 174.900 -0.074 0.000 1.412 301 G CA 0.058 45.137 45.100 -0.035 0.000 0.864 301 G HN 1.459 nan 8.290 nan 0.000 0.544 302 G N -1.708 107.035 108.800 -0.094 0.000 2.441 302 G HA2 0.222 4.192 3.960 0.015 0.000 0.212 302 G HA3 0.222 4.192 3.960 0.015 0.000 0.212 302 G C 1.523 176.342 174.900 -0.136 0.000 1.164 302 G CA 1.716 46.734 45.100 -0.136 0.000 0.811 302 G HN 1.362 nan 8.290 nan 0.000 0.535 303 T N 1.500 116.003 114.554 -0.085 0.000 3.400 303 T HA 0.069 4.428 4.350 0.015 0.000 0.254 303 T C 2.048 176.772 174.700 0.038 0.000 1.153 303 T CA 1.299 63.377 62.100 -0.037 0.000 1.012 303 T CB -0.297 68.585 68.868 0.022 0.000 0.994 303 T HN 0.493 nan 8.240 nan 0.000 0.555 304 T N -1.835 112.706 114.554 -0.021 0.000 3.054 304 T HA 0.238 4.597 4.350 0.015 0.000 0.255 304 T C 1.504 176.212 174.700 0.013 0.000 1.035 304 T CA -0.349 61.776 62.100 0.042 0.000 0.941 304 T CB -0.058 68.818 68.868 0.013 0.000 1.026 304 T HN 0.118 nan 8.240 nan 0.000 0.533 305 M N 1.555 121.069 119.600 -0.143 0.000 2.696 305 M HA 0.258 4.747 4.480 0.015 0.000 0.220 305 M C -0.664 175.535 176.300 -0.169 0.000 1.133 305 M CA -0.111 55.090 55.300 -0.165 0.000 1.016 305 M CB -1.482 30.986 32.600 -0.220 0.000 1.740 305 M HN 0.301 nan 8.290 nan 0.000 0.502 306 Y N 1.330 121.656 120.300 0.044 0.000 2.442 306 Y HA 0.176 4.734 4.550 0.014 0.000 0.330 306 Y C -1.748 174.212 175.900 0.100 0.000 1.129 306 Y CA -2.143 56.006 58.100 0.081 0.000 1.365 306 Y CB -0.390 38.123 38.460 0.089 0.000 1.233 306 Y HN 0.113 nan 8.280 nan 0.000 0.529 307 P HA 0.125 nan 4.420 nan 0.000 0.271 307 P C 0.410 177.859 177.300 0.248 0.000 1.216 307 P CA 0.687 63.918 63.100 0.218 0.000 0.771 307 P CB 0.720 32.539 31.700 0.198 0.000 0.864 308 G N 2.561 111.462 108.800 0.168 0.000 2.198 308 G HA2 -0.291 3.678 3.960 0.015 0.000 0.257 308 G HA3 -0.291 3.678 3.960 0.015 0.000 0.257 308 G C 0.553 175.519 174.900 0.109 0.000 1.042 308 G CA 0.178 45.356 45.100 0.130 0.000 0.791 308 G HN 0.538 nan 8.290 nan 0.000 0.502 309 I N 0.059 120.716 120.570 0.145 0.000 2.628 309 I HA 0.467 4.646 4.170 0.015 0.000 0.255 309 I C 2.615 178.825 176.117 0.153 0.000 1.119 309 I CA 1.983 63.392 61.300 0.182 0.000 1.448 309 I CB -0.216 37.919 38.000 0.225 0.000 1.133 309 I HN 0.370 nan 8.210 nan 0.000 0.438 310 A N -0.035 122.852 122.820 0.112 0.000 2.067 310 A HA -0.150 4.179 4.320 0.015 0.000 0.219 310 A C 1.823 179.452 177.584 0.074 0.000 1.158 310 A CA 1.876 53.968 52.037 0.090 0.000 0.661 310 A CB -0.683 18.359 19.000 0.070 0.000 0.801 310 A HN 0.486 nan 8.150 nan 0.000 0.452 311 D N -0.849 119.587 120.400 0.059 0.000 2.162 311 D HA -0.064 4.586 4.640 0.015 0.000 0.205 311 D C 2.085 178.386 176.300 0.002 0.000 0.964 311 D CA 0.585 54.602 54.000 0.030 0.000 0.847 311 D CB -0.311 40.503 40.800 0.022 0.000 0.988 311 D HN 0.190 nan 8.370 nan 0.000 0.480 312 R N 0.351 120.837 120.500 -0.024 0.000 2.115 312 R HA 0.000 4.349 4.340 0.015 0.000 0.226 312 R C 2.002 178.264 176.300 -0.063 0.000 1.100 312 R CA 0.504 56.515 56.100 -0.147 0.000 0.980 312 R CB -0.304 29.785 30.300 -0.352 0.000 0.875 312 R HN 0.169 nan 8.270 nan 0.000 0.445 313 M N 0.655 120.327 119.600 0.120 0.000 2.081 313 M HA -0.153 4.337 4.480 0.015 0.000 0.261 313 M C 2.136 178.510 176.300 0.123 0.000 1.075 313 M CA 1.827 57.253 55.300 0.209 0.000 1.133 313 M CB -0.536 32.193 32.600 0.214 0.000 1.330 313 M HN -0.048 nan 8.290 nan 0.000 0.414 314 Q N 0.597 120.451 119.800 0.089 0.000 2.197 314 Q HA -0.281 4.069 4.340 0.015 0.000 0.211 314 Q C 1.959 177.987 176.000 0.047 0.000 0.993 314 Q CA 2.616 58.460 55.803 0.069 0.000 0.883 314 Q CB -0.485 28.283 28.738 0.051 0.000 0.916 314 Q HN 0.637 nan 8.270 nan 0.000 0.418 315 K N -0.771 119.640 120.400 0.018 0.000 2.044 315 K HA -0.118 4.212 4.320 0.015 0.000 0.204 315 K C 1.893 178.493 176.600 0.001 0.000 1.049 315 K CA 1.210 57.492 56.287 -0.008 0.000 0.945 315 K CB -0.025 32.447 32.500 -0.046 0.000 0.724 315 K HN 0.146 nan 8.250 nan 0.000 0.440 316 E N 1.149 121.351 120.200 0.003 0.000 2.110 316 E HA -0.183 4.176 4.350 0.015 0.000 0.193 316 E C 2.083 178.755 176.600 0.119 0.000 0.988 316 E CA 1.487 57.908 56.400 0.035 0.000 0.804 316 E CB -0.173 29.516 29.700 -0.018 0.000 0.745 316 E HN 0.599 nan 8.360 nan 0.000 0.458 317 I N -0.491 120.167 120.570 0.146 0.000 2.333 317 I HA -0.144 4.036 4.170 0.015 0.000 0.246 317 I C 2.331 178.511 176.117 0.106 0.000 1.106 317 I CA 1.670 63.074 61.300 0.172 0.000 1.411 317 I CB -1.065 37.080 38.000 0.241 0.000 1.082 317 I HN -0.099 nan 8.210 nan 0.000 0.420 318 T N 0.304 114.896 114.554 0.064 0.000 2.778 318 T HA -0.072 4.287 4.350 0.015 0.000 0.269 318 T C 2.013 176.707 174.700 -0.009 0.000 1.050 318 T CA 1.268 63.374 62.100 0.010 0.000 1.137 318 T CB -0.701 68.169 68.868 0.004 0.000 0.860 318 T HN 0.517 nan 8.240 nan 0.000 0.468 319 A N 1.000 123.821 122.820 0.001 0.000 2.014 319 A HA 0.313 4.642 4.320 0.015 0.000 0.218 319 A C 2.323 179.882 177.584 -0.041 0.000 1.163 319 A CA 0.746 52.774 52.037 -0.016 0.000 0.652 319 A CB -0.559 18.436 19.000 -0.009 0.000 0.808 319 A HN 0.547 nan 8.150 nan 0.000 0.449 320 L N -1.010 120.181 121.223 -0.053 0.000 2.145 320 L HA 0.189 4.539 4.340 0.015 0.000 0.201 320 L C 1.634 178.444 176.870 -0.099 0.000 1.075 320 L CA 0.341 55.075 54.840 -0.176 0.000 0.773 320 L CB -0.527 41.330 42.059 -0.336 0.000 0.936 320 L HN 0.333 nan 8.230 nan 0.000 0.451 321 A N 0.224 123.050 122.820 0.010 0.000 2.351 321 A HA 0.405 4.734 4.320 0.015 0.000 0.257 321 A C -2.175 175.362 177.584 -0.079 0.000 1.087 321 A CA -1.172 50.856 52.037 -0.015 0.000 0.798 321 A CB -0.506 18.302 19.000 -0.320 0.000 1.033 321 A HN -0.037 nan 8.150 nan 0.000 0.488 322 P HA -0.054 nan 4.420 nan 0.000 0.266 322 P C 1.082 178.336 177.300 -0.077 0.000 1.180 322 P CA 0.903 63.966 63.100 -0.062 0.000 0.765 322 P CB 0.499 32.164 31.700 -0.058 0.000 0.806 323 S N 0.871 116.542 115.700 -0.047 0.000 2.383 323 S HA -0.183 4.296 4.470 0.015 0.000 0.229 323 S C 1.479 176.053 174.600 -0.043 0.000 1.030 323 S CA 1.917 60.093 58.200 -0.040 0.000 1.002 323 S CB -1.634 61.551 63.200 -0.025 0.000 0.829 323 S HN 0.618 nan 8.310 nan 0.000 0.467 324 T N -1.614 112.914 114.554 -0.042 0.000 3.129 324 T HA 0.350 4.710 4.350 0.015 0.000 0.251 324 T C 0.363 175.032 174.700 -0.052 0.000 1.117 324 T CA -0.241 61.837 62.100 -0.037 0.000 1.034 324 T CB -0.466 68.387 68.868 -0.024 0.000 0.968 324 T HN 0.287 nan 8.240 nan 0.000 0.526 325 M N 2.748 122.293 119.600 -0.091 0.000 2.200 325 M HA 0.437 4.926 4.480 0.015 0.000 0.355 325 M C -0.147 176.093 176.300 -0.100 0.000 1.283 325 M CA -0.981 54.236 55.300 -0.137 0.000 1.124 325 M CB 0.823 33.240 32.600 -0.305 0.000 1.625 325 M HN -0.068 nan 8.290 nan 0.000 0.463 326 K N 5.682 126.050 120.400 -0.054 0.000 2.312 326 K HA 0.495 4.824 4.320 0.015 0.000 0.287 326 K C -1.487 175.120 176.600 0.012 0.000 1.062 326 K CA 0.248 56.528 56.287 -0.011 0.000 0.934 326 K CB -0.017 32.491 32.500 0.013 0.000 1.027 326 K HN 0.757 nan 8.250 nan 0.000 0.478 327 I N 3.679 124.263 120.570 0.024 0.000 2.646 327 I HA 0.419 4.599 4.170 0.015 0.000 0.299 327 I C -0.608 175.551 176.117 0.070 0.000 1.036 327 I CA -1.088 60.255 61.300 0.073 0.000 1.074 327 I CB 2.188 40.230 38.000 0.069 0.000 1.258 327 I HN 0.548 nan 8.210 nan 0.000 0.430 328 K N 5.948 126.401 120.400 0.089 0.000 2.651 328 K HA 0.391 4.721 4.320 0.015 0.000 0.259 328 K C -1.673 174.969 176.600 0.070 0.000 1.017 328 K CA -0.518 55.809 56.287 0.067 0.000 0.897 328 K CB 1.261 33.794 32.500 0.055 0.000 1.262 328 K HN 0.395 nan 8.250 nan 0.000 0.460 329 I N 5.133 125.742 120.570 0.066 0.000 2.428 329 I HA 0.291 4.470 4.170 0.015 0.000 0.289 329 I C 0.013 176.160 176.117 0.049 0.000 1.019 329 I CA -0.665 60.673 61.300 0.063 0.000 1.351 329 I CB 0.856 38.899 38.000 0.072 0.000 1.412 329 I HN 0.522 nan 8.210 nan 0.000 0.513 330 I N 5.153 125.748 120.570 0.042 0.000 2.465 330 I HA 0.554 4.733 4.170 0.015 0.000 0.291 330 I C 0.083 176.219 176.117 0.032 0.000 1.014 330 I CA -0.214 61.106 61.300 0.034 0.000 1.093 330 I CB 1.951 39.967 38.000 0.026 0.000 1.267 330 I HN 0.650 nan 8.210 nan 0.000 0.431 331 A N 6.948 129.787 122.820 0.032 0.000 2.876 331 A HA 0.745 5.074 4.320 0.015 0.000 0.309 331 A C -2.726 174.873 177.584 0.025 0.000 1.168 331 A CA -1.145 50.910 52.037 0.029 0.000 0.762 331 A CB -0.134 18.889 19.000 0.039 0.000 1.262 331 A HN 0.420 nan 8.150 nan 0.000 0.435 332 P HA 0.231 nan 4.420 nan 0.000 0.271 332 P C -1.782 175.530 177.300 0.021 0.000 1.218 332 P CA -1.172 61.944 63.100 0.026 0.000 0.780 332 P CB 0.643 32.362 31.700 0.032 0.000 0.901 333 P HA -0.184 nan 4.420 nan 0.000 0.219 333 P C 0.746 178.054 177.300 0.012 0.000 1.146 333 P CA 1.495 64.605 63.100 0.016 0.000 0.808 333 P CB -0.013 31.700 31.700 0.023 0.000 0.779 334 E N 1.174 121.395 120.200 0.036 0.000 2.335 334 E HA -0.050 4.309 4.350 0.015 0.000 0.191 334 E C 1.297 177.918 176.600 0.035 0.000 1.077 334 E CA -0.204 56.234 56.400 0.064 0.000 1.010 334 E CB -0.632 29.142 29.700 0.122 0.000 1.141 334 E HN 0.389 nan 8.360 nan 0.000 0.452 335 R N 0.804 121.297 120.500 -0.013 0.000 2.339 335 R HA 0.075 4.425 4.340 0.015 0.000 0.199 335 R C 1.375 177.624 176.300 -0.084 0.000 1.018 335 R CA 0.269 56.356 56.100 -0.022 0.000 1.036 335 R CB -0.176 30.115 30.300 -0.015 0.000 0.899 335 R HN -0.016 nan 8.270 nan 0.000 0.473 336 K N 0.070 120.345 120.400 -0.209 0.000 2.155 336 K HA -0.069 4.261 4.320 0.015 0.000 0.203 336 K C 0.334 176.706 176.600 -0.379 0.000 1.052 336 K CA 1.121 57.171 56.287 -0.395 0.000 0.948 336 K CB 0.123 32.205 32.500 -0.696 0.000 0.728 336 K HN 0.280 nan 8.250 nan 0.000 0.448 337 Y N -0.267 120.051 120.300 0.031 0.000 2.531 337 Y HA 0.229 4.789 4.550 0.016 0.000 0.249 337 Y C 1.836 177.821 175.900 0.141 0.000 1.168 337 Y CA -0.595 57.554 58.100 0.080 0.000 1.226 337 Y CB 0.270 38.759 38.460 0.047 0.000 1.177 337 Y HN -0.102 nan 8.280 nan 0.000 0.527 338 S N 0.203 116.017 115.700 0.190 0.000 2.378 338 S HA -0.229 4.250 4.470 0.015 0.000 0.229 338 S C 2.233 176.926 174.600 0.154 0.000 1.052 338 S CA 2.059 60.346 58.200 0.145 0.000 1.084 338 S CB -0.613 62.632 63.200 0.074 0.000 0.950 338 S HN 0.288 nan 8.310 nan 0.000 0.440 339 V N 0.016 120.017 119.914 0.146 0.000 2.231 339 V HA -0.253 3.876 4.120 0.015 0.000 0.248 339 V C 1.836 178.022 176.094 0.153 0.000 1.054 339 V CA 2.255 64.630 62.300 0.125 0.000 1.015 339 V CB -0.839 31.056 31.823 0.121 0.000 0.638 339 V HN 0.708 nan 8.190 nan 0.000 0.444 340 W N 0.374 121.713 121.300 0.065 0.000 2.333 340 W HA -0.204 4.465 4.660 0.014 0.000 0.316 340 W C 2.330 178.860 176.519 0.019 0.000 1.215 340 W CA 2.115 59.485 57.345 0.042 0.000 1.278 340 W CB -0.276 29.217 29.460 0.054 0.000 1.154 340 W HN 0.179 nan 8.180 nan 0.000 0.486 341 I N 0.565 121.362 120.570 0.380 0.000 2.208 341 I HA -0.276 3.904 4.170 0.015 0.000 0.245 341 I C 2.659 178.744 176.117 -0.053 0.000 1.097 341 I CA 1.618 63.044 61.300 0.210 0.000 1.363 341 I CB -1.394 36.763 38.000 0.262 0.000 1.051 341 I HN 0.209 nan 8.210 nan 0.000 0.413 342 G N 0.598 109.386 108.800 -0.019 0.000 2.476 342 G HA2 -0.239 3.730 3.960 0.015 0.000 0.218 342 G HA3 -0.239 3.730 3.960 0.015 0.000 0.218 342 G C 1.700 176.484 174.900 -0.192 0.000 1.164 342 G CA 0.981 46.051 45.100 -0.051 0.000 0.768 342 G HN 0.514 nan 8.290 nan 0.000 0.560 343 G N 0.128 108.762 108.800 -0.276 0.000 2.402 343 G HA2 -0.165 3.805 3.960 0.015 0.000 0.216 343 G HA3 -0.165 3.805 3.960 0.015 0.000 0.216 343 G C 2.066 176.641 174.900 -0.542 0.000 1.162 343 G CA 1.513 46.365 45.100 -0.414 0.000 0.777 343 G HN 0.501 nan 8.290 nan 0.000 0.539 344 S N 0.206 115.487 115.700 -0.699 0.000 2.374 344 S HA -0.108 4.371 4.470 0.015 0.000 0.227 344 S C 2.392 176.775 174.600 -0.361 0.000 1.037 344 S CA 1.299 59.105 58.200 -0.658 0.000 1.024 344 S CB -0.275 62.448 63.200 -0.795 0.000 0.861 344 S HN 0.389 nan 8.310 nan 0.000 0.456 345 I N 0.677 121.066 120.570 -0.301 0.000 2.286 345 I HA -0.108 4.071 4.170 0.015 0.000 0.245 345 I C 2.315 178.231 176.117 -0.335 0.000 1.104 345 I CA 0.733 61.889 61.300 -0.238 0.000 1.397 345 I CB -0.370 37.521 38.000 -0.182 0.000 1.072 345 I HN 0.316 nan 8.210 nan 0.000 0.417 346 L N 1.451 122.392 121.223 -0.470 0.000 2.017 346 L HA -0.142 4.207 4.340 0.015 0.000 0.208 346 L C 2.536 178.836 176.870 -0.951 0.000 1.073 346 L CA 2.189 56.590 54.840 -0.732 0.000 0.745 346 L CB -0.826 40.725 42.059 -0.847 0.000 0.894 346 L HN 0.190 nan 8.230 nan 0.000 0.432 347 A N -1.803 120.564 122.820 -0.755 0.000 2.019 347 A HA -0.131 4.198 4.320 0.015 0.000 0.219 347 A C 2.290 179.795 177.584 -0.132 0.000 1.164 347 A CA 1.757 53.506 52.037 -0.480 0.000 0.644 347 A CB -0.677 18.197 19.000 -0.211 0.000 0.805 347 A HN 0.538 nan 8.150 nan 0.000 0.449 348 S N -0.499 115.101 115.700 -0.166 0.000 2.527 348 S HA 0.223 4.702 4.470 0.015 0.000 0.222 348 S C 0.633 175.214 174.600 -0.032 0.000 0.985 348 S CA -0.254 57.915 58.200 -0.050 0.000 0.921 348 S CB -0.303 62.859 63.200 -0.063 0.000 0.772 348 S HN 0.475 nan 8.310 nan 0.000 0.529 349 L N 2.339 123.508 121.223 -0.090 0.000 2.483 349 L HA 0.052 4.401 4.340 0.015 0.000 0.276 349 L C 1.787 178.686 176.870 0.049 0.000 1.213 349 L CA -0.300 54.514 54.840 -0.043 0.000 0.843 349 L CB 0.499 42.501 42.059 -0.096 0.000 1.107 349 L HN 0.279 nan 8.230 nan 0.000 0.487 350 S N -0.677 115.044 115.700 0.035 0.000 2.406 350 S HA -0.160 4.320 4.470 0.015 0.000 0.228 350 S C 1.731 176.368 174.600 0.062 0.000 1.020 350 S CA 1.050 59.282 58.200 0.054 0.000 0.965 350 S CB -0.528 62.690 63.200 0.030 0.000 0.798 350 S HN 0.877 nan 8.310 nan 0.000 0.488 351 T N -1.533 113.047 114.554 0.044 0.000 2.951 351 T HA 0.060 4.419 4.350 0.015 0.000 0.268 351 T C 1.320 176.045 174.700 0.042 0.000 1.073 351 T CA 0.549 62.669 62.100 0.034 0.000 1.134 351 T CB -0.825 68.051 68.868 0.012 0.000 0.884 351 T HN 0.329 nan 8.240 nan 0.000 0.479 352 F N 1.894 121.773 119.950 -0.118 0.000 2.771 352 F HA 0.181 4.717 4.527 0.015 0.000 0.299 352 F C 2.497 178.215 175.800 -0.136 0.000 1.177 352 F CA -0.024 57.839 58.000 -0.227 0.000 1.450 352 F CB -0.325 38.456 39.000 -0.364 0.000 1.114 352 F HN 0.107 nan 8.300 nan 0.000 0.587 353 Q N 0.148 120.003 119.800 0.093 0.000 2.181 353 Q HA -0.210 4.140 4.340 0.015 0.000 0.205 353 Q C 1.606 177.699 176.000 0.154 0.000 0.980 353 Q CA 1.470 57.407 55.803 0.225 0.000 0.862 353 Q CB -0.071 28.765 28.738 0.163 0.000 0.905 353 Q HN 0.425 nan 8.270 nan 0.000 0.429 354 Q N -0.990 118.798 119.800 -0.020 0.000 2.302 354 Q HA 0.093 4.442 4.340 0.015 0.000 0.202 354 Q C 1.926 177.847 176.000 -0.132 0.000 0.936 354 Q CA 0.350 56.135 55.803 -0.030 0.000 0.886 354 Q CB 0.117 28.845 28.738 -0.018 0.000 0.986 354 Q HN 0.412 nan 8.270 nan 0.000 0.487 355 M N -0.985 118.353 119.600 -0.437 0.000 2.460 355 M HA -0.101 4.388 4.480 0.015 0.000 0.263 355 M C 0.204 176.259 176.300 -0.408 0.000 1.071 355 M CA 0.407 55.379 55.300 -0.547 0.000 1.096 355 M CB -0.617 31.336 32.600 -1.079 0.000 1.408 355 M HN 0.109 nan 8.290 nan 0.000 0.463 356 W N 1.186 122.268 121.300 -0.363 0.000 2.160 356 W HA 0.071 4.740 4.660 0.015 0.000 0.352 356 W C 0.324 176.878 176.519 0.058 0.000 1.288 356 W CA -0.351 56.949 57.345 -0.074 0.000 1.279 356 W CB 0.243 29.671 29.460 -0.054 0.000 1.181 356 W HN -0.029 nan 8.180 nan 0.000 0.593 357 I N 3.188 124.051 120.570 0.487 0.000 2.307 357 I HA 0.110 4.290 4.170 0.015 0.000 0.287 357 I C 0.612 176.973 176.117 0.407 0.000 1.054 357 I CA -0.615 60.897 61.300 0.353 0.000 1.218 357 I CB -0.009 38.201 38.000 0.351 0.000 1.398 357 I HN 0.334 nan 8.210 nan 0.000 0.475 358 T N 1.392 116.087 114.554 0.234 0.000 2.849 358 T HA 0.170 4.529 4.350 0.015 0.000 0.284 358 T C 1.085 175.799 174.700 0.024 0.000 1.004 358 T CA -0.660 61.539 62.100 0.165 0.000 1.021 358 T CB 1.901 70.816 68.868 0.078 0.000 1.013 358 T HN 0.652 nan 8.240 nan 0.000 0.527 359 K N 0.333 120.748 120.400 0.025 0.000 2.057 359 K HA -0.228 4.101 4.320 0.015 0.000 0.207 359 K C 2.389 178.907 176.600 -0.137 0.000 1.049 359 K CA 1.571 57.750 56.287 -0.180 0.000 0.931 359 K CB -0.290 32.226 32.500 0.027 0.000 0.714 359 K HN 0.784 nan 8.250 nan 0.000 0.440 360 Q N 0.708 120.474 119.800 -0.057 0.000 2.096 360 Q HA -0.255 4.094 4.340 0.015 0.000 0.208 360 Q C 1.643 177.600 176.000 -0.072 0.000 0.993 360 Q CA 2.296 58.069 55.803 -0.050 0.000 0.862 360 Q CB -0.047 28.676 28.738 -0.025 0.000 0.915 360 Q HN 0.490 nan 8.270 nan 0.000 0.416 361 E N -0.900 119.262 120.200 -0.064 0.000 2.204 361 E HA -0.200 4.160 4.350 0.015 0.000 0.194 361 E C 1.668 178.203 176.600 -0.107 0.000 0.989 361 E CA 0.958 57.321 56.400 -0.062 0.000 0.824 361 E CB -0.148 29.545 29.700 -0.012 0.000 0.756 361 E HN 0.470 nan 8.360 nan 0.000 0.477 362 Y N 2.041 122.128 120.300 -0.354 0.000 2.263 362 Y HA -0.155 4.404 4.550 0.015 0.000 0.292 362 Y C 1.498 177.231 175.900 -0.278 0.000 1.130 362 Y CA 1.506 59.338 58.100 -0.447 0.000 1.179 362 Y CB 0.102 37.928 38.460 -1.056 0.000 0.998 362 Y HN -0.076 nan 8.280 nan 0.000 0.532 363 D N 0.295 120.533 120.400 -0.270 0.000 2.097 363 D HA -0.162 4.488 4.640 0.015 0.000 0.197 363 D C 1.967 178.128 176.300 -0.233 0.000 0.984 363 D CA 1.614 55.462 54.000 -0.254 0.000 0.826 363 D CB -0.383 40.350 40.800 -0.112 0.000 0.973 363 D HN 0.479 nan 8.370 nan 0.000 0.460 364 E N 0.211 120.310 120.200 -0.168 0.000 2.035 364 E HA -0.174 4.185 4.350 0.015 0.000 0.204 364 E C 1.798 178.307 176.600 -0.152 0.000 1.025 364 E CA 1.768 58.091 56.400 -0.129 0.000 0.835 364 E CB -0.034 29.612 29.700 -0.090 0.000 0.764 364 E HN 0.251 nan 8.360 nan 0.000 0.457 365 A N -0.400 122.316 122.820 -0.174 0.000 2.197 365 A HA 0.430 4.759 4.320 0.015 0.000 0.210 365 A C 1.006 178.461 177.584 -0.215 0.000 1.180 365 A CA 0.809 52.755 52.037 -0.151 0.000 0.846 365 A CB 0.133 19.078 19.000 -0.092 0.000 0.884 365 A HN 0.407 nan 8.150 nan 0.000 0.487 366 G N -0.585 107.966 108.800 -0.414 0.000 2.741 366 G HA2 -0.171 3.798 3.960 0.015 0.000 0.222 366 G HA3 -0.171 3.798 3.960 0.015 0.000 0.222 366 G C -1.434 173.322 174.900 -0.240 0.000 1.364 366 G CA -0.212 44.529 45.100 -0.597 0.000 0.866 366 G HN 0.065 nan 8.290 nan 0.000 0.555 367 P HA -0.070 nan 4.420 nan 0.000 0.218 367 P C 1.992 179.324 177.300 0.054 0.000 1.146 367 P CA 2.103 65.316 63.100 0.187 0.000 0.820 367 P CB -0.095 31.695 31.700 0.151 0.000 0.778 368 S N -1.025 114.697 115.700 0.037 0.000 2.469 368 S HA -0.128 4.352 4.470 0.015 0.000 0.238 368 S C 1.719 176.348 174.600 0.048 0.000 0.998 368 S CA 0.468 58.729 58.200 0.102 0.000 0.957 368 S CB -0.984 62.277 63.200 0.101 0.000 0.764 368 S HN 0.108 nan 8.310 nan 0.000 0.514 369 I N 1.493 122.066 120.570 0.004 0.000 2.423 369 I HA -0.106 4.073 4.170 0.015 0.000 0.254 369 I C 2.138 178.227 176.117 -0.046 0.000 1.151 369 I CA 0.743 62.038 61.300 -0.007 0.000 1.421 369 I CB -0.472 37.534 38.000 0.009 0.000 1.079 369 I HN 0.157 nan 8.210 nan 0.000 0.431 370 V N 1.013 120.867 119.914 -0.099 0.000 2.332 370 V HA -0.339 3.790 4.120 0.015 0.000 0.248 370 V C 2.540 178.490 176.094 -0.240 0.000 1.055 370 V CA 2.335 64.522 62.300 -0.187 0.000 1.038 370 V CB -0.833 30.848 31.823 -0.236 0.000 0.651 370 V HN 0.544 nan 8.190 nan 0.000 0.450 371 H N 0.010 119.032 119.070 -0.081 0.000 2.456 371 H HA -0.082 4.483 4.556 0.015 0.000 0.296 371 H C 2.500 177.691 175.328 -0.228 0.000 1.079 371 H CA 1.889 57.861 56.048 -0.126 0.000 1.322 371 H CB 0.001 29.715 29.762 -0.080 0.000 1.388 371 H HN 0.450 nan 8.280 nan 0.000 0.538 372 R N 0.147 120.590 120.500 -0.095 0.000 2.105 372 R HA 0.031 4.380 4.340 0.015 0.000 0.214 372 R C 2.373 178.522 176.300 -0.252 0.000 1.091 372 R CA 0.237 56.232 56.100 -0.176 0.000 1.007 372 R CB 0.336 30.591 30.300 -0.075 0.000 0.912 372 R HN 0.024 nan 8.270 nan 0.000 0.450 373 K N 0.208 120.505 120.400 -0.171 0.000 2.031 373 K HA 0.032 4.361 4.320 0.015 0.000 0.205 373 K C 0.625 177.118 176.600 -0.180 0.000 1.049 373 K CA 0.756 56.970 56.287 -0.121 0.000 0.939 373 K CB 0.003 32.461 32.500 -0.070 0.000 0.717 373 K HN 0.140 nan 8.250 nan 0.000 0.438 374 C N 1.336 120.451 119.300 -0.308 0.000 2.355 374 C HA 0.539 5.009 4.460 0.015 0.000 0.332 374 C C 0.401 175.253 174.990 -0.231 0.000 1.255 374 C CA -1.157 57.682 59.018 -0.298 0.000 1.792 374 C CB -0.347 27.089 27.740 -0.507 0.000 2.300 374 C HN 0.103 nan 8.230 nan 0.000 0.515 375 F N 0.000 119.996 119.950 0.076 0.000 2.286 375 F HA 0.000 4.536 4.527 0.015 0.000 0.279 375 F CA 0.000 58.077 58.000 0.129 0.000 1.383 375 F CB 0.000 39.144 39.000 0.241 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574