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 2gwk_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.717 174.700 0.028 0.000 1.109 5 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 5 T CB 0.000 68.810 68.868 -0.096 0.000 0.612 6 T N 2.532 117.147 114.554 0.101 0.000 2.829 6 T HA 0.757 5.107 4.350 -0.000 0.000 0.282 6 T C 0.307 175.182 174.700 0.292 0.000 0.990 6 T CA -0.531 61.688 62.100 0.199 0.000 1.028 6 T CB 1.388 70.377 68.868 0.202 0.000 0.951 6 T HN 0.905 nan 8.240 nan 0.000 0.460 7 A N 3.278 126.234 122.820 0.227 0.000 2.293 7 A HA 0.793 5.112 4.320 -0.000 0.000 0.302 7 A C -0.321 177.387 177.584 0.207 0.000 1.119 7 A CA -0.704 51.441 52.037 0.181 0.000 0.823 7 A CB 0.334 19.506 19.000 0.287 0.000 1.097 7 A HN 0.830 nan 8.150 nan 0.000 0.491 8 L N 1.149 122.450 121.223 0.131 0.000 2.344 8 L HA 0.644 4.983 4.340 -0.000 0.000 0.272 8 L C -0.832 176.077 176.870 0.065 0.000 1.035 8 L CA -0.918 53.958 54.840 0.060 0.000 0.807 8 L CB 1.669 43.740 42.059 0.021 0.000 1.237 8 L HN 0.374 nan 8.230 nan 0.000 0.442 9 V N 1.211 121.140 119.914 0.024 0.000 2.483 9 V HA 0.278 4.398 4.120 -0.000 0.000 0.297 9 V C -0.808 175.356 176.094 0.116 0.000 1.027 9 V CA -0.519 61.752 62.300 -0.049 0.000 0.855 9 V CB 1.869 33.401 31.823 -0.485 0.000 0.995 9 V HN 0.880 nan 8.190 nan 0.000 0.424 10 C N 4.275 123.618 119.300 0.072 0.000 2.316 10 C HA 0.628 5.088 4.460 -0.000 0.000 0.324 10 C C -0.529 174.538 174.990 0.129 0.000 1.226 10 C CA -0.446 58.639 59.018 0.112 0.000 1.450 10 C CB 0.405 28.167 27.740 0.037 0.000 2.123 10 C HN 0.971 nan 8.230 nan 0.000 0.454 11 D N 4.706 125.220 120.400 0.189 0.000 2.473 11 D HA 0.257 4.897 4.640 -0.000 0.000 0.226 11 D C -0.326 176.021 176.300 0.080 0.000 1.089 11 D CA 0.059 54.149 54.000 0.149 0.000 0.883 11 D CB 0.330 41.269 40.800 0.232 0.000 1.029 11 D HN 0.566 nan 8.370 nan 0.000 0.517 12 N N 2.650 121.389 118.700 0.065 0.000 2.414 12 N HA 0.441 5.181 4.740 -0.000 0.000 0.256 12 N C 0.160 175.657 175.510 -0.021 0.000 1.029 12 N CA -0.210 52.836 53.050 -0.006 0.000 0.948 12 N CB 1.838 40.331 38.487 0.009 0.000 1.102 12 N HN 0.471 nan 8.380 nan 0.000 0.496 13 G N 0.099 108.868 108.800 -0.052 0.000 2.597 13 G HA2 0.249 4.209 3.960 -0.000 0.000 0.317 13 G HA3 0.249 4.209 3.960 -0.000 0.000 0.317 13 G C 0.626 175.492 174.900 -0.055 0.000 1.230 13 G CA -0.412 44.664 45.100 -0.039 0.000 0.996 13 G HN 0.393 nan 8.290 nan 0.000 0.490 14 S N -0.599 115.070 115.700 -0.051 0.000 2.382 14 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 14 S C 2.174 176.750 174.600 -0.040 0.000 1.027 14 S CA 1.615 59.773 58.200 -0.070 0.000 0.991 14 S CB -0.087 63.046 63.200 -0.111 0.000 0.823 14 S HN 0.808 nan 8.310 nan 0.000 0.469 15 G N -0.170 108.610 108.800 -0.033 0.000 2.720 15 G HA2 0.420 4.380 3.960 -0.000 0.000 0.204 15 G HA3 0.420 4.380 3.960 -0.000 0.000 0.204 15 G C 0.178 175.095 174.900 0.028 0.000 1.113 15 G CA -0.172 44.947 45.100 0.032 0.000 0.805 15 G HN 0.327 nan 8.290 nan 0.000 0.536 16 L N 1.322 122.516 121.223 -0.047 0.000 2.386 16 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 16 L C -0.848 175.892 176.870 -0.216 0.000 0.993 16 L CA -1.042 53.724 54.840 -0.124 0.000 0.819 16 L CB 2.897 44.914 42.059 -0.071 0.000 1.294 16 L HN -0.230 nan 8.230 nan 0.000 0.414 17 V N 2.513 122.149 119.914 -0.464 0.000 2.498 17 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 17 V C -0.163 175.670 176.094 -0.436 0.000 1.048 17 V CA -0.505 61.469 62.300 -0.543 0.000 0.967 17 V CB 1.282 32.468 31.823 -1.061 0.000 0.988 17 V HN 0.580 nan 8.190 nan 0.000 0.473 18 K N 3.928 124.212 120.400 -0.193 0.000 2.394 18 K HA 0.798 5.117 4.320 -0.000 0.000 0.260 18 K C -0.450 176.099 176.600 -0.086 0.000 0.967 18 K CA 0.054 56.241 56.287 -0.167 0.000 0.855 18 K CB 1.895 34.367 32.500 -0.046 0.000 1.101 18 K HN 0.866 nan 8.250 nan 0.000 0.433 19 A N 1.647 124.351 122.820 -0.194 0.000 2.475 19 A HA 0.947 5.267 4.320 -0.000 0.000 0.301 19 A C -0.254 177.226 177.584 -0.174 0.000 1.059 19 A CA -0.126 51.892 52.037 -0.032 0.000 0.710 19 A CB 1.699 20.678 19.000 -0.036 0.000 1.288 19 A HN 0.705 nan 8.150 nan 0.000 0.408 20 G N -0.395 108.406 108.800 0.002 0.000 2.435 20 G HA2 0.525 4.484 3.960 -0.000 0.000 0.228 20 G HA3 0.525 4.484 3.960 -0.000 0.000 0.228 20 G C -1.790 172.917 174.900 -0.322 0.000 1.198 20 G CA -0.515 44.407 45.100 -0.297 0.000 0.948 20 G HN 0.701 nan 8.290 nan 0.000 0.487 21 F N 1.438 121.616 119.950 0.379 0.000 2.482 21 F HA 0.745 5.272 4.527 -0.000 0.000 0.331 21 F C 0.808 176.749 175.800 0.235 0.000 1.115 21 F CA -0.462 57.673 58.000 0.225 0.000 0.955 21 F CB 2.087 41.160 39.000 0.122 0.000 1.136 21 F HN 0.661 nan 8.300 nan 0.000 0.452 22 A N 1.641 124.610 122.820 0.248 0.000 2.511 22 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 22 A C 1.236 178.905 177.584 0.142 0.000 1.069 22 A CA 0.780 52.865 52.037 0.081 0.000 0.763 22 A CB -0.553 18.482 19.000 0.057 0.000 1.001 22 A HN 1.664 nan 8.150 nan 0.000 0.498 23 G N 1.803 110.657 108.800 0.090 0.000 2.258 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.233 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.233 23 G C 0.007 175.002 174.900 0.157 0.000 1.006 23 G CA 0.319 45.483 45.100 0.107 0.000 0.620 23 G HN 0.801 nan 8.290 nan 0.000 0.511 24 D N 1.023 121.585 120.400 0.269 0.000 2.344 24 D HA 0.433 5.073 4.640 -0.000 0.000 0.244 24 D C 1.322 177.824 176.300 0.336 0.000 1.134 24 D CA 0.226 54.405 54.000 0.298 0.000 0.930 24 D CB 0.915 41.941 40.800 0.377 0.000 1.175 24 D HN 0.311 nan 8.370 nan 0.000 0.437 25 D N -0.464 120.064 120.400 0.213 0.000 2.355 25 D HA 0.141 4.781 4.640 -0.000 0.000 0.218 25 D C -0.089 176.326 176.300 0.191 0.000 1.004 25 D CA -0.092 54.023 54.000 0.193 0.000 0.880 25 D CB 0.236 41.098 40.800 0.105 0.000 0.911 25 D HN 0.280 nan 8.370 nan 0.000 0.528 26 A N 0.115 122.954 122.820 0.033 0.000 2.608 26 A HA 0.577 4.897 4.320 -0.000 0.000 0.292 26 A C -2.968 173.975 177.584 -1.070 0.000 1.066 26 A CA -1.382 50.426 52.037 -0.380 0.000 0.676 26 A CB 1.229 20.038 19.000 -0.318 0.000 1.277 26 A HN -0.064 nan 8.150 nan 0.000 0.413 27 P HA 0.219 nan 4.420 nan 0.000 0.271 27 P C 0.209 177.036 177.300 -0.788 0.000 1.220 27 P CA -0.029 62.053 63.100 -1.697 0.000 0.768 27 P CB 1.128 31.862 31.700 -1.609 0.000 0.848 28 R N 3.064 123.269 120.500 -0.493 0.000 2.148 28 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 28 R C 0.397 176.587 176.300 -0.183 0.000 1.088 28 R CA 0.894 56.856 56.100 -0.230 0.000 0.985 28 R CB -0.008 30.259 30.300 -0.055 0.000 0.880 28 R HN 0.586 nan 8.270 nan 0.000 0.451 29 A N 0.568 123.266 122.820 -0.204 0.000 2.311 29 A HA 0.567 4.887 4.320 -0.000 0.000 0.306 29 A C -1.353 176.215 177.584 -0.028 0.000 1.189 29 A CA -0.618 51.406 52.037 -0.022 0.000 0.791 29 A CB 1.737 20.791 19.000 0.089 0.000 1.172 29 A HN 0.046 nan 8.150 nan 0.000 0.481 30 V N 3.769 123.710 119.914 0.045 0.000 2.482 30 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 30 V C -0.877 175.302 176.094 0.142 0.000 1.026 30 V CA -0.375 61.915 62.300 -0.018 0.000 0.856 30 V CB 0.483 32.284 31.823 -0.037 0.000 1.001 30 V HN 0.946 nan 8.190 nan 0.000 0.424 31 F N 3.608 123.552 119.950 -0.010 0.000 2.668 31 F HA 0.878 5.404 4.527 -0.000 0.000 0.309 31 F C -3.248 172.552 175.800 -0.001 0.000 1.117 31 F CA -3.052 54.948 58.000 0.001 0.000 0.951 31 F CB 1.414 40.422 39.000 0.013 0.000 1.323 31 F HN 0.227 nan 8.300 nan 0.000 0.451 32 P HA 0.076 nan 4.420 nan 0.000 0.268 32 P C -0.301 177.012 177.300 0.023 0.000 1.204 32 P CA -0.021 63.115 63.100 0.060 0.000 0.768 32 P CB 1.154 32.896 31.700 0.070 0.000 0.842 33 S N 3.769 119.447 115.700 -0.037 0.000 4.087 33 S HA 0.337 4.806 4.470 -0.000 0.000 0.213 33 S C -0.245 174.311 174.600 -0.074 0.000 1.415 33 S CA -0.368 57.793 58.200 -0.065 0.000 0.893 33 S CB -1.669 61.491 63.200 -0.067 0.000 1.529 33 S HN 0.233 nan 8.310 nan 0.000 0.457 34 I N 2.574 123.069 120.570 -0.125 0.000 2.619 34 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 34 I C -1.017 175.004 176.117 -0.159 0.000 1.100 34 I CA -0.910 60.233 61.300 -0.261 0.000 1.043 34 I CB 2.523 40.326 38.000 -0.328 0.000 1.239 34 I HN 0.039 nan 8.210 nan 0.000 0.420 35 V N 3.808 123.626 119.914 -0.160 0.000 2.588 35 V HA 0.725 4.845 4.120 -0.000 0.000 0.304 35 V C 0.213 176.259 176.094 -0.080 0.000 1.042 35 V CA -0.502 61.738 62.300 -0.100 0.000 0.877 35 V CB 1.798 33.569 31.823 -0.085 0.000 0.996 35 V HN 0.881 nan 8.190 nan 0.000 0.425 36 G N 4.057 112.846 108.800 -0.019 0.000 2.416 36 G HA2 0.778 4.738 3.960 -0.000 0.000 0.329 36 G HA3 0.778 4.738 3.960 -0.000 0.000 0.329 36 G C -0.807 174.141 174.900 0.080 0.000 1.173 36 G CA -0.728 44.384 45.100 0.019 0.000 0.929 36 G HN 0.635 nan 8.290 nan 0.000 0.475 37 R N 1.895 122.426 120.500 0.051 0.000 2.744 37 R HA 0.407 4.746 4.340 -0.000 0.000 0.279 37 R C -2.828 173.502 176.300 0.049 0.000 0.977 37 R CA -1.775 54.365 56.100 0.066 0.000 0.906 37 R CB 2.463 32.779 30.300 0.025 0.000 1.197 37 R HN 0.301 nan 8.270 nan 0.000 0.463 38 P HA 0.013 nan 4.420 nan 0.000 0.267 38 P C 0.030 177.321 177.300 -0.016 0.000 1.200 38 P CA 0.069 63.189 63.100 0.032 0.000 0.772 38 P CB 0.611 32.350 31.700 0.064 0.000 0.855 39 R N 0.822 121.270 120.500 -0.087 0.000 2.120 39 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 39 R C 0.642 176.798 176.300 -0.240 0.000 1.123 39 R CA 1.225 57.210 56.100 -0.192 0.000 0.975 39 R CB -0.403 29.718 30.300 -0.299 0.000 0.866 39 R HN 0.695 nan 8.270 nan 0.000 0.446 51 D N 1.192 121.575 120.400 -0.029 0.000 2.345 51 D HA 0.238 4.877 4.640 -0.000 0.000 0.247 51 D C -0.448 175.745 176.300 -0.178 0.000 1.108 51 D CA 0.243 54.166 54.000 -0.127 0.000 0.894 51 D CB 1.347 42.118 40.800 -0.048 0.000 1.203 51 D HN 0.526 nan 8.370 nan 0.000 0.430 52 S N 0.825 116.312 115.700 -0.355 0.000 2.599 52 S HA 0.695 5.164 4.470 -0.000 0.000 0.294 52 S C -1.198 172.992 174.600 -0.683 0.000 1.094 52 S CA -0.816 57.203 58.200 -0.302 0.000 0.931 52 S CB 1.239 64.358 63.200 -0.136 0.000 1.093 52 S HN 0.343 nan 8.310 nan 0.000 0.488 53 Y N -0.297 119.974 120.300 -0.048 0.000 2.536 53 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 53 Y C -0.274 175.544 175.900 -0.135 0.000 1.000 53 Y CA -1.032 57.022 58.100 -0.077 0.000 1.051 53 Y CB 2.060 40.481 38.460 -0.065 0.000 1.259 53 Y HN 0.613 nan 8.280 nan 0.000 0.468 54 V N 1.422 121.262 119.914 -0.124 0.000 2.769 54 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 54 V C 0.544 176.504 176.094 -0.224 0.000 1.061 54 V CA -0.207 61.934 62.300 -0.265 0.000 0.931 54 V CB 1.133 32.577 31.823 -0.632 0.000 1.010 54 V HN 1.097 nan 8.190 nan 0.000 0.433 55 G N 3.200 111.952 108.800 -0.079 0.000 2.583 55 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.292 55 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.292 55 G C 0.609 175.516 174.900 0.011 0.000 1.203 55 G CA 0.688 45.817 45.100 0.049 0.000 0.987 55 G HN 0.682 nan 8.290 nan 0.000 0.554 56 D N 0.611 121.028 120.400 0.027 0.000 2.182 56 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 56 D C 2.078 178.374 176.300 -0.007 0.000 0.986 56 D CA 1.585 55.595 54.000 0.017 0.000 0.847 56 D CB -0.144 40.673 40.800 0.028 0.000 0.942 56 D HN 0.673 nan 8.370 nan 0.000 0.467 57 E N 0.744 120.936 120.200 -0.013 0.000 2.107 57 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 57 E C 2.083 178.665 176.600 -0.030 0.000 0.982 57 E CA 0.767 57.163 56.400 -0.006 0.000 0.809 57 E CB 0.077 29.810 29.700 0.055 0.000 0.756 57 E HN 0.136 nan 8.360 nan 0.000 0.459 58 A N 0.925 123.743 122.820 -0.003 0.000 1.902 58 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 58 A C 2.093 179.645 177.584 -0.053 0.000 1.181 58 A CA 1.657 53.687 52.037 -0.012 0.000 0.623 58 A CB -0.568 18.425 19.000 -0.012 0.000 0.818 58 A HN 0.331 nan 8.150 nan 0.000 0.443 59 Q N 0.087 119.860 119.800 -0.045 0.000 2.096 59 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 59 Q C 2.450 178.425 176.000 -0.041 0.000 0.982 59 Q CA 2.060 57.839 55.803 -0.039 0.000 0.850 59 Q CB -0.295 28.432 28.738 -0.018 0.000 0.901 59 Q HN 0.865 nan 8.270 nan 0.000 0.422 60 S N 0.498 116.171 115.700 -0.045 0.000 2.447 60 S HA -0.095 4.374 4.470 -0.000 0.000 0.233 60 S C 1.377 175.930 174.600 -0.078 0.000 1.006 60 S CA 0.910 59.080 58.200 -0.050 0.000 0.957 60 S CB -0.031 63.142 63.200 -0.046 0.000 0.773 60 S HN 0.202 nan 8.310 nan 0.000 0.507 61 K N 1.164 121.497 120.400 -0.112 0.000 2.437 61 K HA 0.223 4.543 4.320 -0.000 0.000 0.205 61 K C 1.947 178.481 176.600 -0.110 0.000 1.026 61 K CA -0.198 55.999 56.287 -0.150 0.000 1.153 61 K CB 0.184 32.509 32.500 -0.292 0.000 0.863 61 K HN 0.526 nan 8.250 nan 0.000 0.502 62 R N 0.042 120.496 120.500 -0.075 0.000 2.152 62 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 62 R C 1.751 178.020 176.300 -0.052 0.000 1.117 62 R CA 1.731 57.795 56.100 -0.059 0.000 0.981 62 R CB -0.593 29.681 30.300 -0.044 0.000 0.870 62 R HN 0.135 nan 8.270 nan 0.000 0.451 63 G N 1.798 110.568 108.800 -0.049 0.000 2.498 63 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 63 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 63 G C 1.293 176.165 174.900 -0.047 0.000 1.119 63 G CA 0.909 45.984 45.100 -0.041 0.000 0.766 63 G HN 0.575 nan 8.290 nan 0.000 0.552 64 I N -2.706 117.828 120.570 -0.061 0.000 4.240 64 I HA 0.494 4.663 4.170 -0.000 0.000 0.331 64 I C -0.016 176.065 176.117 -0.061 0.000 1.381 64 I CA -0.510 60.754 61.300 -0.059 0.000 1.136 64 I CB 0.274 38.240 38.000 -0.057 0.000 1.137 64 I HN -0.183 nan 8.210 nan 0.000 0.411 65 L N 0.415 121.602 121.223 -0.061 0.000 2.319 65 L HA 0.628 4.967 4.340 -0.000 0.000 0.267 65 L C -0.280 176.561 176.870 -0.047 0.000 1.011 65 L CA -0.757 54.058 54.840 -0.042 0.000 0.818 65 L CB 2.031 44.072 42.059 -0.030 0.000 1.316 65 L HN -0.093 nan 8.230 nan 0.000 0.432 66 T N 3.172 117.702 114.554 -0.040 0.000 2.733 66 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 66 T C -0.095 174.578 174.700 -0.045 0.000 0.956 66 T CA -0.343 61.732 62.100 -0.042 0.000 0.987 66 T CB 0.281 69.126 68.868 -0.038 0.000 0.920 66 T HN 0.229 nan 8.240 nan 0.000 0.470 67 L N 4.043 125.229 121.223 -0.063 0.000 2.307 67 L HA 0.571 4.911 4.340 -0.000 0.000 0.282 67 L C 0.406 177.201 176.870 -0.126 0.000 1.051 67 L CA -0.664 54.110 54.840 -0.111 0.000 0.804 67 L CB 0.994 42.964 42.059 -0.149 0.000 1.197 67 L HN 0.406 nan 8.230 nan 0.000 0.431 68 K N 2.405 122.707 120.400 -0.165 0.000 2.426 68 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 68 K C -1.654 174.814 176.600 -0.221 0.000 0.941 68 K CA -0.778 55.436 56.287 -0.123 0.000 0.808 68 K CB 2.427 34.895 32.500 -0.054 0.000 1.265 68 K HN 0.249 nan 8.250 nan 0.000 0.432 69 Y N 1.976 122.239 120.300 -0.062 0.000 2.404 69 Y HA 0.168 4.718 4.550 -0.000 0.000 0.344 69 Y C -1.508 174.322 175.900 -0.117 0.000 0.970 69 Y CA -1.924 56.125 58.100 -0.084 0.000 1.180 69 Y CB 0.984 39.400 38.460 -0.074 0.000 1.138 69 Y HN 0.499 nan 8.280 nan 0.000 0.510 70 P HA -0.029 nan 4.420 nan 0.000 0.226 70 P C -0.185 177.000 177.300 -0.191 0.000 1.153 70 P CA 1.242 64.251 63.100 -0.151 0.000 0.777 70 P CB 0.659 32.217 31.700 -0.237 0.000 0.794 71 I N -0.246 120.255 120.570 -0.115 0.000 2.406 71 I HA 0.261 4.430 4.170 -0.000 0.000 0.290 71 I C 0.469 176.539 176.117 -0.078 0.000 0.999 71 I CA -0.639 60.583 61.300 -0.131 0.000 1.124 71 I CB 2.197 40.117 38.000 -0.134 0.000 1.289 71 I HN -0.197 nan 8.210 nan 0.000 0.441 75 I N 2.292 122.852 120.570 -0.017 0.000 2.412 75 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 75 I C 0.220 176.268 176.117 -0.116 0.000 0.987 75 I CA -1.416 59.869 61.300 -0.025 0.000 1.180 75 I CB 1.480 39.488 38.000 0.012 0.000 1.340 75 I HN -0.060 nan 8.210 nan 0.000 0.455 76 I N 5.283 125.730 120.570 -0.206 0.000 2.533 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 76 I C 1.324 177.127 176.117 -0.524 0.000 1.109 76 I CA 0.357 61.358 61.300 -0.498 0.000 1.412 76 I CB 0.789 38.234 38.000 -0.925 0.000 1.396 76 I HN 0.763 nan 8.210 nan 0.000 0.543 77 T N 0.588 114.872 114.554 -0.451 0.000 2.958 77 T HA 0.118 4.468 4.350 -0.000 0.000 0.256 77 T C 0.544 175.088 174.700 -0.261 0.000 0.983 77 T CA -0.241 61.698 62.100 -0.268 0.000 0.924 77 T CB 0.172 68.982 68.868 -0.097 0.000 1.136 77 T HN 0.446 nan 8.240 nan 0.000 0.506 78 N N -0.101 118.396 118.700 -0.339 0.000 2.569 78 N HA 0.264 5.004 4.740 -0.000 0.000 0.254 78 N C -0.610 174.772 175.510 -0.213 0.000 1.004 78 N CA -0.622 52.327 53.050 -0.169 0.000 0.904 78 N CB 0.969 39.399 38.487 -0.096 0.000 1.165 78 N HN 0.325 nan 8.380 nan 0.000 0.513 79 W N 1.850 123.157 121.300 0.012 0.000 2.443 79 W HA 0.040 4.700 4.660 -0.000 0.000 0.296 79 W C 1.575 178.117 176.519 0.038 0.000 1.202 79 W CA 0.158 57.523 57.345 0.034 0.000 1.312 79 W CB 0.302 29.809 29.460 0.079 0.000 1.120 79 W HN 0.455 nan 8.180 nan 0.000 0.536 80 D N 0.317 120.858 120.400 0.236 0.000 2.117 80 D HA -0.179 4.460 4.640 -0.000 0.000 0.197 80 D C 1.470 177.819 176.300 0.083 0.000 0.987 80 D CA 1.607 55.696 54.000 0.149 0.000 0.829 80 D CB -0.575 40.286 40.800 0.101 0.000 0.961 80 D HN 0.088 nan 8.370 nan 0.000 0.460 81 D N -0.315 120.096 120.400 0.018 0.000 2.178 81 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 81 D C 1.941 178.178 176.300 -0.104 0.000 0.974 81 D CA 0.431 54.407 54.000 -0.041 0.000 0.841 81 D CB -0.199 40.558 40.800 -0.072 0.000 0.953 81 D HN 0.108 nan 8.370 nan 0.000 0.478 82 M N 0.881 120.369 119.600 -0.187 0.000 2.117 82 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 82 M C 1.647 177.767 176.300 -0.299 0.000 1.065 82 M CA 1.450 56.478 55.300 -0.452 0.000 1.114 82 M CB -0.122 32.051 32.600 -0.712 0.000 1.361 82 M HN -0.075 nan 8.290 nan 0.000 0.408 83 E N -0.667 119.619 120.200 0.143 0.000 2.118 83 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 83 E C 1.938 178.823 176.600 0.476 0.000 0.992 83 E CA 1.331 58.051 56.400 0.532 0.000 0.804 83 E CB -0.193 29.780 29.700 0.454 0.000 0.741 83 E HN 0.335 nan 8.360 nan 0.000 0.458 84 K N 1.439 121.974 120.400 0.225 0.000 2.026 84 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 84 K C 1.818 178.551 176.600 0.222 0.000 1.048 84 K CA 1.124 57.532 56.287 0.202 0.000 0.929 84 K CB -0.321 32.217 32.500 0.063 0.000 0.713 84 K HN 0.069 nan 8.250 nan 0.000 0.439 85 I N -0.508 120.099 120.570 0.062 0.000 2.163 85 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 85 I C 1.946 178.125 176.117 0.104 0.000 1.085 85 I CA 1.172 62.491 61.300 0.032 0.000 1.347 85 I CB -0.341 37.549 38.000 -0.184 0.000 1.044 85 I HN 0.316 nan 8.210 nan 0.000 0.408 86 W N 0.536 121.850 121.300 0.025 0.000 2.381 86 W HA -0.197 4.463 4.660 -0.000 0.000 0.301 86 W C 2.723 179.016 176.519 -0.375 0.000 1.205 86 W CA 1.624 58.758 57.345 -0.352 0.000 1.285 86 W CB -1.329 27.905 29.460 -0.378 0.000 1.133 86 W HN 0.329 nan 8.180 nan 0.000 0.521 87 H N -1.164 118.107 119.070 0.334 0.000 2.290 87 H HA -0.250 4.306 4.556 -0.000 0.000 0.298 87 H C 2.292 177.877 175.328 0.428 0.000 1.087 87 H CA 2.775 59.173 56.048 0.584 0.000 1.291 87 H CB -0.646 29.508 29.762 0.655 0.000 1.369 87 H HN 0.130 nan 8.280 nan 0.000 0.492 88 H N -0.703 118.523 119.070 0.260 0.000 2.352 88 H HA -0.114 4.441 4.556 -0.000 0.000 0.299 88 H C 2.060 177.373 175.328 -0.025 0.000 1.097 88 H CA 2.409 58.518 56.048 0.100 0.000 1.311 88 H CB -0.390 29.407 29.762 0.057 0.000 1.377 88 H HN 0.389 nan 8.280 nan 0.000 0.504 89 T N 0.145 114.701 114.554 0.003 0.000 2.684 89 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 89 T C 1.785 176.346 174.700 -0.232 0.000 1.036 89 T CA 1.784 63.823 62.100 -0.102 0.000 1.148 89 T CB -0.586 68.216 68.868 -0.110 0.000 0.863 89 T HN 0.281 nan 8.240 nan 0.000 0.436 90 F N -0.310 119.517 119.950 -0.206 0.000 2.060 90 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 90 F C 2.323 177.866 175.800 -0.429 0.000 1.120 90 F CA 1.107 58.870 58.000 -0.396 0.000 1.205 90 F CB -0.443 38.193 39.000 -0.606 0.000 0.986 90 F HN 0.139 nan 8.300 nan 0.000 0.470 91 Y N -0.256 120.001 120.300 -0.071 0.000 2.286 91 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 91 Y C 2.090 177.892 175.900 -0.163 0.000 1.124 91 Y CA 0.891 58.910 58.100 -0.134 0.000 1.178 91 Y CB -0.300 38.010 38.460 -0.251 0.000 1.010 91 Y HN 0.016 nan 8.280 nan 0.000 0.536 92 N N -0.913 117.691 118.700 -0.160 0.000 2.432 92 N HA -0.049 4.691 4.740 -0.000 0.000 0.174 92 N C 1.389 176.699 175.510 -0.333 0.000 1.037 92 N CA 0.747 53.620 53.050 -0.295 0.000 0.892 92 N CB 0.102 38.270 38.487 -0.530 0.000 1.049 92 N HN 0.347 nan 8.380 nan 0.000 0.442 93 E N 0.849 120.818 120.200 -0.386 0.000 2.079 93 E HA 0.164 4.514 4.350 -0.000 0.000 0.191 93 E C 1.998 178.528 176.600 -0.117 0.000 0.961 93 E CA 0.349 56.593 56.400 -0.260 0.000 0.823 93 E CB 0.044 29.584 29.700 -0.267 0.000 0.789 93 E HN 0.246 nan 8.360 nan 0.000 0.459 94 L N 0.228 121.387 121.223 -0.107 0.000 2.375 94 L HA 0.164 4.504 4.340 -0.000 0.000 0.215 94 L C 0.292 177.209 176.870 0.079 0.000 1.108 94 L CA 0.050 54.876 54.840 -0.024 0.000 0.830 94 L CB -0.163 41.797 42.059 -0.165 0.000 0.959 94 L HN 0.007 nan 8.230 nan 0.000 0.457 95 R N 0.581 121.079 120.500 -0.003 0.000 3.205 95 R HA -0.125 4.215 4.340 -0.000 0.000 0.249 95 R C -0.726 175.583 176.300 0.015 0.000 0.937 95 R CA 0.512 56.620 56.100 0.014 0.000 0.641 95 R CB -2.192 28.128 30.300 0.033 0.000 1.114 95 R HN 0.334 nan 8.270 nan 0.000 0.451 96 V N -3.347 116.528 119.914 -0.064 0.000 2.914 96 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 96 V C 0.234 176.182 176.094 -0.243 0.000 1.084 96 V CA -0.711 61.538 62.300 -0.085 0.000 0.963 96 V CB 2.320 34.023 31.823 -0.200 0.000 1.025 96 V HN 0.291 nan 8.190 nan 0.000 0.432 97 A N 4.045 126.799 122.820 -0.111 0.000 2.309 97 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 97 A C -1.282 176.168 177.584 -0.224 0.000 1.206 97 A CA -1.481 50.448 52.037 -0.181 0.000 0.850 97 A CB 0.414 19.410 19.000 -0.007 0.000 1.118 97 A HN 0.821 nan 8.150 nan 0.000 0.523 98 P HA -0.144 nan 4.420 nan 0.000 0.226 98 P C 0.877 177.976 177.300 -0.335 0.000 1.153 98 P CA 0.948 63.633 63.100 -0.692 0.000 0.777 98 P CB 0.219 31.037 31.700 -1.470 0.000 0.794 99 E N 0.767 120.854 120.200 -0.188 0.000 2.478 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 99 E C 0.947 177.464 176.600 -0.138 0.000 1.046 99 E CA 0.793 57.120 56.400 -0.121 0.000 0.870 99 E CB -0.578 29.092 29.700 -0.050 0.000 0.818 99 E HN 0.403 nan 8.360 nan 0.000 0.527 100 E N 0.113 120.215 120.200 -0.163 0.000 2.481 100 E HA 0.090 4.440 4.350 -0.000 0.000 0.198 100 E C -0.169 176.062 176.600 -0.615 0.000 1.027 100 E CA 0.080 56.284 56.400 -0.328 0.000 0.900 100 E CB 0.296 29.797 29.700 -0.332 0.000 0.993 100 E HN 0.316 nan 8.360 nan 0.000 0.482 101 H N 0.472 119.423 119.070 -0.198 0.000 2.759 101 H HA 0.240 4.796 4.556 -0.000 0.000 0.354 101 H C -2.579 172.564 175.328 -0.308 0.000 1.074 101 H CA -2.270 53.655 56.048 -0.205 0.000 1.226 101 H CB 1.778 31.459 29.762 -0.134 0.000 1.648 101 H HN -0.059 nan 8.280 nan 0.000 0.529 102 P HA 0.049 nan 4.420 nan 0.000 0.269 102 P C -0.269 176.788 177.300 -0.406 0.000 1.209 102 P CA -0.087 62.614 63.100 -0.664 0.000 0.776 102 P CB 0.757 31.516 31.700 -1.568 0.000 0.876 103 T N 2.979 117.385 114.554 -0.247 0.000 2.840 103 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 103 T C -0.498 174.360 174.700 0.264 0.000 0.991 103 T CA -0.374 61.741 62.100 0.026 0.000 0.964 103 T CB 0.652 69.516 68.868 -0.006 0.000 0.954 103 T HN 0.195 nan 8.240 nan 0.000 0.438 104 L N 5.456 126.876 121.223 0.329 0.000 2.264 104 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 104 L C -1.119 175.807 176.870 0.093 0.000 1.044 104 L CA -0.246 54.760 54.840 0.276 0.000 0.807 104 L CB 0.206 42.347 42.059 0.136 0.000 1.192 104 L HN 0.581 nan 8.230 nan 0.000 0.425 105 L N 3.540 124.803 121.223 0.065 0.000 2.332 105 L HA 0.726 5.066 4.340 -0.000 0.000 0.269 105 L C 0.287 177.166 176.870 0.015 0.000 1.016 105 L CA -0.740 54.118 54.840 0.030 0.000 0.809 105 L CB 2.088 44.147 42.059 0.000 0.000 1.280 105 L HN 0.719 nan 8.230 nan 0.000 0.447 106 T N -1.848 112.730 114.554 0.039 0.000 2.942 106 T HA 0.697 5.046 4.350 -0.000 0.000 0.289 106 T C -0.800 173.926 174.700 0.044 0.000 1.044 106 T CA -0.751 61.361 62.100 0.019 0.000 1.023 106 T CB 2.240 71.126 68.868 0.030 0.000 1.123 106 T HN 0.760 nan 8.240 nan 0.000 0.512 107 E N 0.506 120.724 120.200 0.029 0.000 2.429 107 E HA 0.679 5.028 4.350 -0.000 0.000 0.276 107 E C -0.704 175.911 176.600 0.024 0.000 0.953 107 E CA -1.646 54.780 56.400 0.044 0.000 0.787 107 E CB 1.650 31.382 29.700 0.053 0.000 1.307 107 E HN 0.869 nan 8.360 nan 0.000 0.458 108 A N 1.548 124.374 122.820 0.010 0.000 2.346 108 A HA 0.466 4.786 4.320 -0.000 0.000 0.252 108 A C -2.237 175.288 177.584 -0.099 0.000 1.089 108 A CA -1.185 50.823 52.037 -0.049 0.000 0.797 108 A CB -0.490 18.496 19.000 -0.023 0.000 1.047 108 A HN 0.495 nan 8.150 nan 0.000 0.494 109 P HA 0.281 nan 4.420 nan 0.000 0.268 109 P C 0.047 177.244 177.300 -0.171 0.000 1.205 109 P CA 0.167 63.114 63.100 -0.254 0.000 0.771 109 P CB 0.203 31.594 31.700 -0.516 0.000 0.858 110 L N -1.502 119.684 121.223 -0.062 0.000 4.001 110 L HA -0.285 4.055 4.340 -0.000 0.000 0.413 110 L C 0.505 177.388 176.870 0.021 0.000 1.185 110 L CA -0.019 54.817 54.840 -0.008 0.000 0.963 110 L CB -2.046 40.015 42.059 0.002 0.000 1.976 110 L HN 0.497 nan 8.230 nan 0.000 0.939 111 N N 1.800 120.516 118.700 0.028 0.000 2.365 111 N HA 0.143 4.882 4.740 -0.000 0.000 0.265 111 N C -2.029 173.532 175.510 0.086 0.000 1.288 111 N CA -0.698 52.392 53.050 0.068 0.000 0.869 111 N CB 0.588 39.125 38.487 0.084 0.000 1.071 111 N HN 0.007 nan 8.380 nan 0.000 0.480 112 P HA -0.019 nan 4.420 nan 0.000 0.266 112 P C 0.550 177.918 177.300 0.114 0.000 1.195 112 P CA -0.084 63.073 63.100 0.095 0.000 0.768 112 P CB 0.575 32.341 31.700 0.110 0.000 0.838 113 K N 3.168 123.604 120.400 0.060 0.000 2.089 113 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 113 K C 1.679 178.391 176.600 0.187 0.000 1.048 113 K CA 2.011 58.336 56.287 0.063 0.000 0.926 113 K CB -0.604 31.810 32.500 -0.144 0.000 0.714 113 K HN 0.456 nan 8.250 nan 0.000 0.448 114 A N 0.808 123.704 122.820 0.127 0.000 1.972 114 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 114 A C 1.878 179.544 177.584 0.136 0.000 1.169 114 A CA 1.895 54.000 52.037 0.114 0.000 0.635 114 A CB -0.800 18.245 19.000 0.075 0.000 0.810 114 A HN 0.610 nan 8.150 nan 0.000 0.446 115 N N -0.912 117.914 118.700 0.211 0.000 2.106 115 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 115 N C 2.011 177.729 175.510 0.346 0.000 1.029 115 N CA 1.361 54.624 53.050 0.355 0.000 0.848 115 N CB -0.167 38.539 38.487 0.365 0.000 1.007 115 N HN 0.482 nan 8.380 nan 0.000 0.423 116 R N 0.849 121.512 120.500 0.272 0.000 2.105 116 R HA -0.116 4.223 4.340 -0.000 0.000 0.239 116 R C 1.740 178.137 176.300 0.163 0.000 1.135 116 R CA 1.590 57.826 56.100 0.226 0.000 0.967 116 R CB -0.034 30.407 30.300 0.235 0.000 0.861 116 R HN 0.383 nan 8.270 nan 0.000 0.442 117 E N 0.050 120.351 120.200 0.169 0.000 2.077 117 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 117 E C 1.928 178.573 176.600 0.075 0.000 0.989 117 E CA 1.259 57.717 56.400 0.096 0.000 0.800 117 E CB -0.017 29.753 29.700 0.116 0.000 0.746 117 E HN 0.264 nan 8.360 nan 0.000 0.452 118 K N 0.720 121.129 120.400 0.016 0.000 2.057 118 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 118 K C 2.210 178.831 176.600 0.035 0.000 1.049 118 K CA 1.133 57.339 56.287 -0.136 0.000 0.931 118 K CB -0.061 32.064 32.500 -0.624 0.000 0.714 118 K HN 0.068 nan 8.250 nan 0.000 0.440 119 M N 0.309 120.056 119.600 0.244 0.000 2.108 119 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 119 M C 1.707 178.031 176.300 0.040 0.000 1.066 119 M CA 1.925 57.406 55.300 0.301 0.000 1.107 119 M CB -0.120 32.688 32.600 0.346 0.000 1.356 119 M HN 0.170 nan 8.290 nan 0.000 0.406 120 T N -0.233 114.348 114.554 0.045 0.000 2.674 120 T HA -0.250 4.100 4.350 -0.000 0.000 0.265 120 T C 1.567 176.278 174.700 0.020 0.000 1.039 120 T CA 1.809 63.919 62.100 0.017 0.000 1.150 120 T CB -0.369 68.568 68.868 0.115 0.000 0.864 120 T HN 0.533 nan 8.240 nan 0.000 0.427 121 Q N 0.385 120.248 119.800 0.106 0.000 2.077 121 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 121 Q C 2.233 178.251 176.000 0.030 0.000 0.989 121 Q CA 1.702 57.573 55.803 0.114 0.000 0.853 121 Q CB -0.387 28.438 28.738 0.145 0.000 0.907 121 Q HN 0.544 nan 8.270 nan 0.000 0.418 122 I N -0.137 120.462 120.570 0.049 0.000 2.252 122 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 122 I C 2.311 178.465 176.117 0.062 0.000 1.102 122 I CA 0.661 62.013 61.300 0.087 0.000 1.385 122 I CB -0.209 37.956 38.000 0.276 0.000 1.064 122 I HN 0.382 nan 8.210 nan 0.000 0.414 123 M N -0.223 119.343 119.600 -0.058 0.000 2.086 123 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 123 M C 2.355 178.509 176.300 -0.243 0.000 1.067 123 M CA 2.087 57.295 55.300 -0.154 0.000 1.116 123 M CB -1.080 31.246 32.600 -0.457 0.000 1.348 123 M HN 0.139 nan 8.290 nan 0.000 0.407 124 F N 0.383 120.181 119.950 -0.253 0.000 2.234 124 F HA -0.070 4.456 4.527 -0.000 0.000 0.296 124 F C 2.401 178.078 175.800 -0.205 0.000 1.089 124 F CA 1.042 58.840 58.000 -0.337 0.000 1.343 124 F CB -0.474 38.027 39.000 -0.832 0.000 1.040 124 F HN 0.274 nan 8.300 nan 0.000 0.498 125 E N -1.172 119.042 120.200 0.024 0.000 2.216 125 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 125 E C 1.920 178.502 176.600 -0.029 0.000 0.973 125 E CA 1.244 57.665 56.400 0.035 0.000 0.851 125 E CB -0.094 29.648 29.700 0.070 0.000 0.804 125 E HN 0.242 nan 8.360 nan 0.000 0.477 126 T N 0.185 114.674 114.554 -0.109 0.000 2.901 126 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 126 T C 1.220 175.675 174.700 -0.408 0.000 1.035 126 T CA 0.686 62.605 62.100 -0.303 0.000 1.142 126 T CB -0.069 68.522 68.868 -0.461 0.000 0.869 126 T HN 0.056 nan 8.240 nan 0.000 0.442 127 F N 1.096 121.075 119.950 0.047 0.000 2.749 127 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 127 F C 0.689 176.432 175.800 -0.094 0.000 1.103 127 F CA -0.527 57.474 58.000 0.002 0.000 1.342 127 F CB -0.491 38.494 39.000 -0.024 0.000 1.098 127 F HN 0.047 nan 8.300 nan 0.000 0.586 128 N N 0.018 118.748 118.700 0.049 0.000 2.735 128 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 128 N C -0.332 175.169 175.510 -0.016 0.000 1.083 128 N CA 0.474 53.545 53.050 0.034 0.000 0.703 128 N CB -1.508 37.000 38.487 0.035 0.000 1.005 128 N HN 0.168 nan 8.380 nan 0.000 0.550 129 V N -2.122 117.730 119.914 -0.103 0.000 2.843 129 V HA 0.292 4.411 4.120 -0.000 0.000 0.305 129 V C -0.856 175.197 176.094 -0.069 0.000 1.065 129 V CA -0.738 61.441 62.300 -0.202 0.000 1.116 129 V CB 1.067 32.666 31.823 -0.373 0.000 0.968 129 V HN -0.019 nan 8.190 nan 0.000 0.487 130 P HA 0.264 nan 4.420 nan 0.000 0.227 130 P C 0.255 177.597 177.300 0.069 0.000 1.161 130 P CA 1.402 64.496 63.100 -0.010 0.000 0.788 130 P CB 0.404 32.039 31.700 -0.109 0.000 0.822 131 A N -0.781 122.005 122.820 -0.057 0.000 2.599 131 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 131 A C -1.131 176.367 177.584 -0.144 0.000 1.055 131 A CA -0.536 51.500 52.037 -0.002 0.000 0.683 131 A CB 0.952 19.841 19.000 -0.185 0.000 1.278 131 A HN 0.063 nan 8.150 nan 0.000 0.412 132 M N -0.276 119.401 119.600 0.128 0.000 2.880 132 M HA 0.886 5.366 4.480 -0.000 0.000 0.269 132 M C -1.217 175.402 176.300 0.532 0.000 1.248 132 M CA -0.668 54.757 55.300 0.209 0.000 0.821 132 M CB 1.040 33.510 32.600 -0.217 0.000 1.650 132 M HN 1.260 nan 8.290 nan 0.000 0.479 133 Y N -0.714 119.740 120.300 0.257 0.000 2.592 133 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 133 Y C -2.100 173.792 175.900 -0.013 0.000 1.136 133 Y CA -0.908 57.258 58.100 0.109 0.000 1.042 133 Y CB 2.048 40.561 38.460 0.088 0.000 1.325 133 Y HN 0.756 nan 8.280 nan 0.000 0.457 134 V N 4.099 123.740 119.914 -0.456 0.000 2.443 134 V HA 0.860 4.980 4.120 -0.000 0.000 0.293 134 V C -0.579 175.189 176.094 -0.544 0.000 1.021 134 V CA -0.388 61.727 62.300 -0.308 0.000 0.848 134 V CB 1.117 32.815 31.823 -0.208 0.000 0.998 134 V HN 0.864 nan 8.190 nan 0.000 0.424 135 A N 5.326 127.918 122.820 -0.380 0.000 2.355 135 A HA 0.873 5.193 4.320 -0.000 0.000 0.324 135 A C -0.453 176.999 177.584 -0.220 0.000 1.117 135 A CA -0.751 50.861 52.037 -0.708 0.000 0.785 135 A CB 0.894 19.630 19.000 -0.440 0.000 1.254 135 A HN 0.785 nan 8.150 nan 0.000 0.453 136 I N 2.123 122.760 120.570 0.112 0.000 2.533 136 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 136 I C 1.418 177.631 176.117 0.159 0.000 1.109 136 I CA 0.125 61.559 61.300 0.223 0.000 1.412 136 I CB 0.864 39.060 38.000 0.328 0.000 1.396 136 I HN 0.901 nan 8.210 nan 0.000 0.543 137 Q N 4.827 124.674 119.800 0.077 0.000 2.045 137 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 137 Q C 2.285 178.328 176.000 0.072 0.000 0.991 137 Q CA 2.308 58.150 55.803 0.064 0.000 0.851 137 Q CB -0.215 28.552 28.738 0.047 0.000 0.911 137 Q HN 0.909 nan 8.270 nan 0.000 0.418 138 A N 0.168 123.022 122.820 0.057 0.000 1.972 138 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 138 A C 2.341 179.960 177.584 0.058 0.000 1.169 138 A CA 1.373 53.440 52.037 0.049 0.000 0.635 138 A CB -0.670 18.345 19.000 0.025 0.000 0.810 138 A HN 0.229 nan 8.150 nan 0.000 0.446 139 V N 0.268 120.227 119.914 0.074 0.000 2.343 139 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 139 V C 2.555 178.700 176.094 0.084 0.000 1.051 139 V CA 1.939 64.264 62.300 0.041 0.000 1.036 139 V CB -0.819 30.994 31.823 -0.017 0.000 0.654 139 V HN 0.589 nan 8.190 nan 0.000 0.451 140 L N -0.228 121.066 121.223 0.119 0.000 2.012 140 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 140 L C 2.655 179.596 176.870 0.118 0.000 1.073 140 L CA 1.817 56.715 54.840 0.096 0.000 0.748 140 L CB -0.826 41.260 42.059 0.045 0.000 0.891 140 L HN 0.298 nan 8.230 nan 0.000 0.431 141 S N 0.097 115.854 115.700 0.095 0.000 2.359 141 S HA -0.194 4.275 4.470 -0.000 0.000 0.224 141 S C 1.885 176.537 174.600 0.087 0.000 1.035 141 S CA 1.389 59.642 58.200 0.087 0.000 1.018 141 S CB -0.380 62.862 63.200 0.070 0.000 0.876 141 S HN 0.234 nan 8.310 nan 0.000 0.448 142 L N 0.522 121.796 121.223 0.085 0.000 2.012 142 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 142 L C 2.045 178.980 176.870 0.109 0.000 1.073 142 L CA 1.813 56.700 54.840 0.079 0.000 0.748 142 L CB -0.806 41.290 42.059 0.062 0.000 0.891 142 L HN 0.317 nan 8.230 nan 0.000 0.431 143 Y N 0.009 120.295 120.300 -0.024 0.000 2.165 143 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 143 Y C 2.410 178.294 175.900 -0.026 0.000 1.155 143 Y CA 1.631 59.709 58.100 -0.036 0.000 1.164 143 Y CB -0.646 37.785 38.460 -0.049 0.000 0.978 143 Y HN 0.282 nan 8.280 nan 0.000 0.513 144 A N -0.817 122.057 122.820 0.091 0.000 1.972 144 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 144 A C 2.338 179.906 177.584 -0.026 0.000 1.169 144 A CA 1.927 53.972 52.037 0.013 0.000 0.635 144 A CB -1.172 17.867 19.000 0.065 0.000 0.810 144 A HN 0.533 nan 8.150 nan 0.000 0.446 145 S N -1.742 113.953 115.700 -0.007 0.000 2.607 145 S HA 0.356 4.826 4.470 -0.000 0.000 0.224 145 S C 1.301 175.874 174.600 -0.046 0.000 0.969 145 S CA 1.079 59.272 58.200 -0.012 0.000 0.927 145 S CB -0.400 62.808 63.200 0.013 0.000 0.772 145 S HN 1.965 nan 8.310 nan 0.000 0.533 146 G N 0.681 109.418 108.800 -0.104 0.000 2.130 146 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 146 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 146 G C -0.073 174.772 174.900 -0.091 0.000 0.999 146 G CA -0.193 44.828 45.100 -0.133 0.000 0.686 146 G HN 0.638 nan 8.290 nan 0.000 0.515 147 R N -1.056 119.412 120.500 -0.053 0.000 2.795 147 R HA 0.706 5.045 4.340 -0.000 0.000 0.275 147 R C 1.114 177.435 176.300 0.034 0.000 0.981 147 R CA -0.170 55.927 56.100 -0.004 0.000 0.917 147 R CB 1.386 31.696 30.300 0.017 0.000 1.202 147 R HN 0.276 nan 8.270 nan 0.000 0.469 148 T N -3.487 111.089 114.554 0.036 0.000 3.003 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.351 175.069 174.700 0.031 0.000 1.003 148 T CA 0.025 62.146 62.100 0.036 0.000 0.917 148 T CB 0.529 69.407 68.868 0.018 0.000 1.084 148 T HN 0.389 nan 8.240 nan 0.000 0.522 149 T N 1.064 115.651 114.554 0.055 0.000 2.861 149 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 149 T C -0.160 174.579 174.700 0.065 0.000 1.003 149 T CA -0.202 61.953 62.100 0.091 0.000 0.977 149 T CB 1.659 70.614 68.868 0.146 0.000 0.996 149 T HN 0.719 nan 8.240 nan 0.000 0.448 150 G N 1.306 110.139 108.800 0.054 0.000 2.320 150 G HA2 0.427 4.386 3.960 -0.000 0.000 0.297 150 G HA3 0.427 4.386 3.960 -0.000 0.000 0.297 150 G C -2.154 172.752 174.900 0.011 0.000 1.344 150 G CA -0.838 44.281 45.100 0.031 0.000 0.851 150 G HN 0.864 nan 8.290 nan 0.000 0.567 151 I N 0.739 121.309 120.570 0.000 0.000 2.418 151 I HA 0.648 4.817 4.170 -0.000 0.000 0.287 151 I C -0.656 175.464 176.117 0.005 0.000 1.008 151 I CA -1.008 60.283 61.300 -0.015 0.000 1.104 151 I CB 1.519 39.488 38.000 -0.051 0.000 1.264 151 I HN 0.362 nan 8.210 nan 0.000 0.438 152 V N 7.777 127.697 119.914 0.009 0.000 2.481 152 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 152 V C -0.244 175.864 176.094 0.022 0.000 1.042 152 V CA -0.632 61.681 62.300 0.022 0.000 0.928 152 V CB 1.596 33.436 31.823 0.028 0.000 0.986 152 V HN 0.572 nan 8.190 nan 0.000 0.462 153 L N 4.530 125.768 121.223 0.025 0.000 2.276 153 L HA 0.588 4.927 4.340 -0.000 0.000 0.286 153 L C -0.565 176.319 176.870 0.025 0.000 1.024 153 L CA 0.159 55.011 54.840 0.021 0.000 0.826 153 L CB 1.157 43.223 42.059 0.011 0.000 1.211 153 L HN 0.668 nan 8.230 nan 0.000 0.422 154 D N 3.187 123.610 120.400 0.038 0.000 2.441 154 D HA 0.282 4.921 4.640 -0.000 0.000 0.231 154 D C -1.266 175.050 176.300 0.027 0.000 1.073 154 D CA 0.050 54.074 54.000 0.041 0.000 0.850 154 D CB 1.535 42.373 40.800 0.064 0.000 1.062 154 D HN 0.423 nan 8.370 nan 0.000 0.524 155 S N 2.555 118.256 115.700 0.002 0.000 2.566 155 S HA 0.712 5.182 4.470 -0.000 0.000 0.324 155 S C 0.306 174.894 174.600 -0.020 0.000 1.081 155 S CA -0.484 57.705 58.200 -0.019 0.000 1.105 155 S CB 0.823 64.007 63.200 -0.027 0.000 0.981 155 S HN 0.546 nan 8.310 nan 0.000 0.464 156 G N 2.731 111.516 108.800 -0.024 0.000 3.134 156 G HA2 0.227 4.187 3.960 -0.000 0.000 0.158 156 G HA3 0.227 4.187 3.960 -0.000 0.000 0.158 156 G C 0.189 175.063 174.900 -0.044 0.000 1.334 156 G CA -0.081 45.000 45.100 -0.031 0.000 1.001 156 G HN 0.625 nan 8.290 nan 0.000 0.600 157 D N -1.829 118.538 120.400 -0.055 0.000 2.338 157 D HA 0.170 4.809 4.640 -0.000 0.000 0.208 157 D C 2.050 178.291 176.300 -0.099 0.000 0.997 157 D CA 1.308 55.267 54.000 -0.069 0.000 0.880 157 D CB 0.210 40.967 40.800 -0.072 0.000 0.980 157 D HN 0.364 nan 8.370 nan 0.000 0.509 158 G N -0.607 108.131 108.800 -0.103 0.000 2.739 158 G HA2 0.321 4.281 3.960 -0.000 0.000 0.200 158 G HA3 0.321 4.281 3.960 -0.000 0.000 0.200 158 G C -0.126 174.708 174.900 -0.110 0.000 1.069 158 G CA 0.192 45.215 45.100 -0.128 0.000 0.768 158 G HN 0.186 nan 8.290 nan 0.000 0.565 159 V N 0.129 119.987 119.914 -0.094 0.000 3.147 159 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 159 V C -1.433 174.580 176.094 -0.136 0.000 1.209 159 V CA -0.417 61.801 62.300 -0.136 0.000 1.023 159 V CB 2.394 34.138 31.823 -0.131 0.000 1.059 159 V HN 0.058 nan 8.190 nan 0.000 0.435 160 T N 3.539 117.956 114.554 -0.228 0.000 2.824 160 T HA 0.710 5.059 4.350 -0.000 0.000 0.282 160 T C -1.328 173.193 174.700 -0.298 0.000 0.993 160 T CA -0.201 61.792 62.100 -0.178 0.000 0.967 160 T CB 0.976 69.754 68.868 -0.149 0.000 0.960 160 T HN 0.809 nan 8.240 nan 0.000 0.441 161 H N 1.213 120.257 119.070 -0.044 0.000 2.821 161 H HA 0.495 5.051 4.556 -0.000 0.000 0.373 161 H C -0.519 174.785 175.328 -0.040 0.000 1.165 161 H CA -0.752 55.272 56.048 -0.040 0.000 1.154 161 H CB 1.412 31.159 29.762 -0.026 0.000 1.765 161 H HN 0.478 nan 8.280 nan 0.000 0.549 162 N N 0.592 119.351 118.700 0.098 0.000 2.408 162 N HA 0.465 5.204 4.740 -0.000 0.000 0.280 162 N C -1.504 174.021 175.510 0.025 0.000 1.002 162 N CA -0.502 52.570 53.050 0.036 0.000 0.907 162 N CB 1.872 40.353 38.487 -0.009 0.000 1.161 162 N HN 0.124 nan 8.380 nan 0.000 0.488 163 V N 3.792 123.708 119.914 0.003 0.000 2.357 163 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 163 V C -2.271 173.805 176.094 -0.029 0.000 1.015 163 V CA -1.543 60.744 62.300 -0.021 0.000 0.827 163 V CB 1.301 33.113 31.823 -0.019 0.000 1.018 163 V HN 0.610 nan 8.190 nan 0.000 0.432 164 P HA 0.527 nan 4.420 nan 0.000 0.285 164 P C -0.825 176.467 177.300 -0.014 0.000 1.259 164 P CA -0.190 62.878 63.100 -0.053 0.000 0.794 164 P CB 1.674 33.312 31.700 -0.104 0.000 0.940 165 I N 3.719 124.303 120.570 0.024 0.000 2.499 165 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 165 I C -0.828 175.380 176.117 0.151 0.000 1.048 165 I CA -0.917 60.420 61.300 0.061 0.000 1.062 165 I CB 2.331 40.339 38.000 0.014 0.000 1.238 165 I HN 0.355 nan 8.210 nan 0.000 0.426 166 Y N 5.981 126.296 120.300 0.024 0.000 2.338 166 Y HA 0.298 4.848 4.550 -0.000 0.000 0.328 166 Y C 0.075 176.019 175.900 0.073 0.000 0.965 166 Y CA -0.550 57.575 58.100 0.042 0.000 1.208 166 Y CB 0.916 39.407 38.460 0.051 0.000 1.132 166 Y HN 0.687 nan 8.280 nan 0.000 0.469 167 E N 4.379 124.531 120.200 -0.080 0.000 2.252 167 E HA -0.285 4.064 4.350 -0.000 0.000 0.218 167 E C 1.003 177.517 176.600 -0.143 0.000 1.253 167 E CA 0.876 57.175 56.400 -0.167 0.000 0.705 167 E CB -1.382 28.103 29.700 -0.359 0.000 1.172 167 E HN 1.216 nan 8.360 nan 0.000 0.369 168 G N -0.950 107.744 108.800 -0.177 0.000 2.225 168 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 168 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 168 G C -0.179 174.368 174.900 -0.588 0.000 0.988 168 G CA 0.427 45.279 45.100 -0.413 0.000 0.625 168 G HN 0.354 nan 8.290 nan 0.000 0.527 169 Y N 1.428 121.636 120.300 -0.152 0.000 2.328 169 Y HA 0.661 5.210 4.550 -0.000 0.000 0.337 169 Y C 0.770 176.644 175.900 -0.043 0.000 0.966 169 Y CA -0.404 57.626 58.100 -0.117 0.000 1.136 169 Y CB 1.707 40.124 38.460 -0.072 0.000 1.170 169 Y HN 0.459 nan 8.280 nan 0.000 0.470 170 A N 4.548 127.410 122.820 0.070 0.000 2.498 170 A HA 0.367 4.687 4.320 -0.000 0.000 0.239 170 A C -0.481 177.154 177.584 0.084 0.000 1.068 170 A CA -0.242 51.826 52.037 0.051 0.000 0.766 170 A CB 0.032 19.051 19.000 0.031 0.000 1.003 170 A HN 0.854 nan 8.150 nan 0.000 0.497 171 L N 5.067 126.307 121.223 0.028 0.000 2.287 171 L HA 0.276 4.615 4.340 -0.000 0.000 0.280 171 L C -1.352 175.449 176.870 -0.116 0.000 1.055 171 L CA -1.627 53.214 54.840 0.002 0.000 0.863 171 L CB 1.613 43.635 42.059 -0.062 0.000 1.245 171 L HN 0.608 nan 8.230 nan 0.000 0.432 172 P HA -0.193 nan 4.420 nan 0.000 0.218 172 P C 1.296 178.583 177.300 -0.021 0.000 1.149 172 P CA 1.325 64.428 63.100 0.004 0.000 0.817 172 P CB -0.131 31.605 31.700 0.061 0.000 0.785 173 H N -0.240 118.829 119.070 -0.001 0.000 2.518 173 H HA 0.163 4.719 4.556 -0.000 0.000 0.289 173 H C 1.159 176.477 175.328 -0.016 0.000 1.051 173 H CA 1.398 57.440 56.048 -0.009 0.000 1.280 173 H CB -0.586 29.167 29.762 -0.015 0.000 1.380 173 H HN 0.100 nan 8.280 nan 0.000 0.566 174 A N 1.136 123.610 122.820 -0.576 0.000 2.431 174 A HA 0.300 4.620 4.320 -0.000 0.000 0.239 174 A C 1.001 178.465 177.584 -0.200 0.000 1.230 174 A CA -0.531 51.260 52.037 -0.411 0.000 0.928 174 A CB 0.100 18.764 19.000 -0.561 0.000 1.006 174 A HN 0.209 nan 8.150 nan 0.000 0.520 175 I N 1.995 122.481 120.570 -0.139 0.000 2.648 175 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 175 I C -0.041 176.072 176.117 -0.008 0.000 1.153 175 I CA 0.478 61.746 61.300 -0.053 0.000 1.426 175 I CB 0.667 38.648 38.000 -0.033 0.000 1.381 175 I HN 0.228 nan 8.210 nan 0.000 0.571 176 M N 6.511 126.124 119.600 0.021 0.000 2.602 176 M HA 0.520 5.000 4.480 -0.000 0.000 0.312 176 M C -0.527 175.797 176.300 0.040 0.000 1.181 176 M CA -0.606 54.701 55.300 0.012 0.000 0.910 176 M CB 2.067 34.649 32.600 -0.031 0.000 1.723 176 M HN 0.512 nan 8.290 nan 0.000 0.459 177 R N 1.526 122.001 120.500 -0.041 0.000 2.686 177 R HA 0.760 5.100 4.340 -0.000 0.000 0.283 177 R C -2.032 174.156 176.300 -0.187 0.000 0.978 177 R CA -0.734 55.243 56.100 -0.206 0.000 0.897 177 R CB 1.998 32.182 30.300 -0.192 0.000 1.192 177 R HN 0.589 nan 8.270 nan 0.000 0.457 178 L N 3.426 124.504 121.223 -0.240 0.000 2.349 178 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 178 L C -1.100 175.653 176.870 -0.196 0.000 0.996 178 L CA -0.215 54.514 54.840 -0.185 0.000 0.825 178 L CB 1.898 43.854 42.059 -0.171 0.000 1.243 178 L HN 0.632 nan 8.230 nan 0.000 0.412 179 D N 6.331 126.639 120.400 -0.154 0.000 3.032 179 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 179 D C -0.530 175.697 176.300 -0.122 0.000 1.196 179 D CA 0.574 54.492 54.000 -0.137 0.000 0.927 179 D CB -0.214 40.523 40.800 -0.104 0.000 1.129 179 D HN 0.510 nan 8.370 nan 0.000 0.458 180 L N -1.745 119.399 121.223 -0.133 0.000 2.505 180 L HA 0.778 5.118 4.340 -0.000 0.000 0.259 180 L C -1.668 175.134 176.870 -0.113 0.000 0.952 180 L CA -0.502 54.268 54.840 -0.117 0.000 0.840 180 L CB 1.909 43.894 42.059 -0.124 0.000 1.358 180 L HN 0.037 nan 8.230 nan 0.000 0.409 181 A N 2.838 125.604 122.820 -0.089 0.000 5.168 181 A HA 0.655 4.975 4.320 -0.000 0.000 0.202 181 A C 0.805 178.370 177.584 -0.032 0.000 0.857 181 A CA 0.249 52.247 52.037 -0.065 0.000 0.757 181 A CB -0.254 18.704 19.000 -0.070 0.000 1.957 181 A HN 0.988 nan 8.150 nan 0.000 0.959 182 G N 0.135 108.924 108.800 -0.018 0.000 2.422 182 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 182 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 182 G C 1.442 176.344 174.900 0.003 0.000 1.146 182 G CA 1.448 46.556 45.100 0.013 0.000 0.769 182 G HN 0.932 nan 8.290 nan 0.000 0.547 183 R N 0.371 120.852 120.500 -0.032 0.000 2.115 183 R HA 0.007 4.346 4.340 -0.000 0.000 0.230 183 R C 1.615 177.907 176.300 -0.013 0.000 1.111 183 R CA 1.656 57.736 56.100 -0.033 0.000 0.976 183 R CB -0.577 29.673 30.300 -0.083 0.000 0.870 183 R HN 0.221 nan 8.270 nan 0.000 0.445 184 D N 0.999 121.387 120.400 -0.020 0.000 2.117 184 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 184 D C 1.923 178.250 176.300 0.045 0.000 0.982 184 D CA 0.989 54.987 54.000 -0.004 0.000 0.828 184 D CB 0.053 40.828 40.800 -0.042 0.000 0.967 184 D HN 0.164 nan 8.370 nan 0.000 0.464 185 L N 1.158 122.409 121.223 0.046 0.000 2.056 185 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 185 L C 2.608 179.543 176.870 0.107 0.000 1.078 185 L CA 1.440 56.340 54.840 0.100 0.000 0.749 185 L CB -1.192 40.925 42.059 0.097 0.000 0.901 185 L HN -0.029 nan 8.230 nan 0.000 0.433 186 T N -0.622 113.968 114.554 0.060 0.000 2.635 186 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 186 T C 1.490 176.201 174.700 0.018 0.000 1.040 186 T CA 1.720 63.832 62.100 0.020 0.000 1.156 186 T CB -0.297 68.573 68.868 0.004 0.000 0.863 186 T HN 0.300 nan 8.240 nan 0.000 0.430 187 D N -0.191 120.237 120.400 0.047 0.000 2.144 187 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 187 D C 1.707 178.059 176.300 0.086 0.000 0.984 187 D CA 0.912 54.945 54.000 0.055 0.000 0.834 187 D CB -0.369 40.467 40.800 0.060 0.000 0.955 187 D HN 0.439 nan 8.370 nan 0.000 0.465 188 Y N 1.193 121.484 120.300 -0.015 0.000 2.220 188 Y HA -0.027 4.522 4.550 -0.000 0.000 0.291 188 Y C 2.155 178.041 175.900 -0.023 0.000 1.129 188 Y CA 0.808 58.901 58.100 -0.011 0.000 1.161 188 Y CB -0.428 38.033 38.460 0.001 0.000 0.997 188 Y HN -0.089 nan 8.280 nan 0.000 0.522 189 L N -0.396 120.767 121.223 -0.101 0.000 2.042 189 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 189 L C 2.314 179.063 176.870 -0.202 0.000 1.076 189 L CA 2.025 56.745 54.840 -0.200 0.000 0.749 189 L CB -0.388 41.591 42.059 -0.134 0.000 0.893 189 L HN 0.384 nan 8.230 nan 0.000 0.432 190 M N -0.536 118.982 119.600 -0.136 0.000 2.073 190 M HA -0.333 4.147 4.480 -0.000 0.000 0.258 190 M C 2.305 178.602 176.300 -0.004 0.000 1.070 190 M CA 2.099 57.361 55.300 -0.063 0.000 1.103 190 M CB -0.509 32.092 32.600 0.003 0.000 1.321 190 M HN 0.163 nan 8.290 nan 0.000 0.405 191 K N 1.283 121.646 120.400 -0.061 0.000 2.002 191 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 191 K C 1.788 178.321 176.600 -0.112 0.000 1.048 191 K CA 1.754 58.005 56.287 -0.060 0.000 0.930 191 K CB -0.333 32.135 32.500 -0.054 0.000 0.714 191 K HN 0.538 nan 8.250 nan 0.000 0.438 192 I N -1.423 118.988 120.570 -0.265 0.000 2.546 192 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 192 I C 1.599 177.654 176.117 -0.103 0.000 1.163 192 I CA 0.651 61.797 61.300 -0.257 0.000 1.457 192 I CB -0.176 37.546 38.000 -0.463 0.000 1.092 192 I HN 0.036 nan 8.210 nan 0.000 0.434 193 L N 1.486 122.694 121.223 -0.026 0.000 2.093 193 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 193 L C 2.657 179.685 176.870 0.262 0.000 1.085 193 L CA 1.934 56.884 54.840 0.183 0.000 0.755 193 L CB -1.426 40.774 42.059 0.235 0.000 0.904 193 L HN 0.285 nan 8.230 nan 0.000 0.435 194 T N -0.926 113.744 114.554 0.194 0.000 2.746 194 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 194 T C 1.738 176.457 174.700 0.032 0.000 1.039 194 T CA 1.345 63.522 62.100 0.127 0.000 1.142 194 T CB -0.081 68.845 68.868 0.096 0.000 0.866 194 T HN 0.387 nan 8.240 nan 0.000 0.444 195 E N 0.540 120.738 120.200 -0.003 0.000 2.153 195 E HA -0.079 4.270 4.350 -0.000 0.000 0.194 195 E C 2.356 178.918 176.600 -0.063 0.000 0.988 195 E CA 0.510 56.886 56.400 -0.040 0.000 0.811 195 E CB -0.087 29.577 29.700 -0.060 0.000 0.746 195 E HN 0.269 nan 8.360 nan 0.000 0.466 196 R N -0.516 119.946 120.500 -0.062 0.000 2.237 196 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 196 R C 1.080 177.243 176.300 -0.227 0.000 1.080 196 R CA 1.163 57.191 56.100 -0.121 0.000 0.995 196 R CB 0.140 30.392 30.300 -0.080 0.000 0.875 196 R HN 0.333 nan 8.270 nan 0.000 0.462 197 G N -1.898 106.785 108.800 -0.195 0.000 2.421 197 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.188 197 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.188 197 G C 0.003 174.778 174.900 -0.209 0.000 1.001 197 G CA -0.253 44.713 45.100 -0.224 0.000 0.693 197 G HN 0.277 nan 8.290 nan 0.000 0.479 198 Y N 0.887 121.168 120.300 -0.032 0.000 2.219 198 Y HA 0.570 5.120 4.550 -0.001 0.000 0.375 198 Y C 1.187 176.986 175.900 -0.167 0.000 1.333 198 Y CA 0.645 58.678 58.100 -0.112 0.000 1.799 198 Y CB 0.741 39.164 38.460 -0.061 0.000 1.611 198 Y HN 0.135 nan 8.280 nan 0.000 0.635 199 S N 0.427 116.019 115.700 -0.181 0.000 2.720 199 S HA 0.498 4.968 4.470 -0.000 0.000 0.278 199 S C -1.805 172.557 174.600 -0.397 0.000 1.172 199 S CA -0.615 57.480 58.200 -0.174 0.000 1.019 199 S CB -0.163 62.976 63.200 -0.101 0.000 1.049 199 S HN 0.409 nan 8.310 nan 0.000 0.483 200 F N 4.361 124.333 119.950 0.036 0.000 2.434 200 F HA 0.487 5.014 4.527 0.000 0.000 0.355 200 F C 0.671 176.478 175.800 0.012 0.000 1.115 200 F CA -0.471 57.538 58.000 0.016 0.000 1.010 200 F CB 1.690 40.690 39.000 -0.001 0.000 1.234 200 F HN 0.387 nan 8.300 nan 0.000 0.439 201 V N -0.363 119.638 119.914 0.145 0.000 3.141 201 V HA 0.048 4.168 4.120 -0.000 0.000 0.225 201 V C 1.040 177.180 176.094 0.077 0.000 1.352 201 V CA 0.403 62.758 62.300 0.091 0.000 1.316 201 V CB 0.465 32.318 31.823 0.050 0.000 1.126 201 V HN 0.649 nan 8.190 nan 0.000 0.493 202 T N 0.909 115.505 114.554 0.069 0.000 2.680 202 T HA 0.031 4.381 4.350 -0.000 0.000 0.314 202 T C 1.735 176.473 174.700 0.064 0.000 1.045 202 T CA 1.024 63.157 62.100 0.055 0.000 1.025 202 T CB 1.210 70.104 68.868 0.043 0.000 1.000 202 T HN 0.673 nan 8.240 nan 0.000 0.535 203 T N 0.279 114.861 114.554 0.048 0.000 2.857 203 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 203 T C 2.267 176.999 174.700 0.052 0.000 1.048 203 T CA 1.135 63.263 62.100 0.046 0.000 1.139 203 T CB -0.848 68.040 68.868 0.033 0.000 0.874 203 T HN 0.677 nan 8.240 nan 0.000 0.455 204 A N 1.775 124.626 122.820 0.051 0.000 1.986 204 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 204 A C 2.233 179.872 177.584 0.092 0.000 1.171 204 A CA 1.934 54.006 52.037 0.059 0.000 0.640 204 A CB -0.759 18.270 19.000 0.049 0.000 0.811 204 A HN 0.718 nan 8.150 nan 0.000 0.451 205 E N -1.362 118.912 120.200 0.123 0.000 2.230 205 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 205 E C 2.201 178.894 176.600 0.155 0.000 0.987 205 E CA 0.460 56.997 56.400 0.227 0.000 0.841 205 E CB -0.048 29.836 29.700 0.307 0.000 0.783 205 E HN 0.619 nan 8.360 nan 0.000 0.481 206 R N 1.149 121.703 120.500 0.089 0.000 2.073 206 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 206 R C 1.879 178.182 176.300 0.005 0.000 1.134 206 R CA 1.310 57.429 56.100 0.031 0.000 0.952 206 R CB 0.113 30.437 30.300 0.040 0.000 0.850 206 R HN 0.053 nan 8.270 nan 0.000 0.433 207 E N 0.582 120.800 120.200 0.030 0.000 2.110 207 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 207 E C 2.076 178.686 176.600 0.016 0.000 0.988 207 E CA 1.291 57.706 56.400 0.025 0.000 0.804 207 E CB -0.177 29.547 29.700 0.040 0.000 0.745 207 E HN 0.480 nan 8.360 nan 0.000 0.458 208 I N 0.612 121.204 120.570 0.037 0.000 2.127 208 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 208 I C 2.486 178.522 176.117 -0.135 0.000 1.075 208 I CA 0.950 62.276 61.300 0.043 0.000 1.334 208 I CB -0.369 37.722 38.000 0.152 0.000 1.040 208 I HN -0.061 nan 8.210 nan 0.000 0.405 209 V N 0.730 120.489 119.914 -0.258 0.000 2.427 209 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 209 V C 2.625 178.576 176.094 -0.238 0.000 1.051 209 V CA 1.753 63.807 62.300 -0.410 0.000 1.048 209 V CB -0.823 30.722 31.823 -0.464 0.000 0.666 209 V HN 0.410 nan 8.190 nan 0.000 0.456 210 R N 0.204 120.628 120.500 -0.127 0.000 2.096 210 R HA -0.274 4.066 4.340 -0.000 0.000 0.240 210 R C 2.125 178.380 176.300 -0.075 0.000 1.139 210 R CA 2.527 58.584 56.100 -0.071 0.000 0.952 210 R CB -0.533 29.749 30.300 -0.030 0.000 0.854 210 R HN 0.580 nan 8.270 nan 0.000 0.436 211 D N -0.051 120.311 120.400 -0.064 0.000 2.123 211 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 211 D C 1.936 178.169 176.300 -0.111 0.000 0.992 211 D CA 1.521 55.506 54.000 -0.024 0.000 0.833 211 D CB -0.046 40.809 40.800 0.092 0.000 0.954 211 D HN 0.331 nan 8.370 nan 0.000 0.455 212 I N 0.133 120.503 120.570 -0.334 0.000 2.226 212 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 212 I C 2.495 178.489 176.117 -0.204 0.000 1.100 212 I CA 1.014 62.015 61.300 -0.498 0.000 1.374 212 I CB -0.327 37.242 38.000 -0.718 0.000 1.057 212 I HN 0.039 nan 8.210 nan 0.000 0.413 213 K N 1.318 121.636 120.400 -0.135 0.000 2.032 213 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 213 K C 1.845 178.474 176.600 0.048 0.000 1.048 213 K CA 1.768 58.057 56.287 0.003 0.000 0.927 213 K CB -0.029 32.487 32.500 0.027 0.000 0.712 213 K HN 0.376 nan 8.250 nan 0.000 0.441 214 E N -0.310 119.876 120.200 -0.024 0.000 2.358 214 E HA -0.091 4.258 4.350 -0.000 0.000 0.195 214 E C 1.636 178.225 176.600 -0.019 0.000 1.010 214 E CA 0.663 57.027 56.400 -0.060 0.000 0.856 214 E CB 0.310 29.970 29.700 -0.067 0.000 0.795 214 E HN 0.290 nan 8.360 nan 0.000 0.504 215 K N -0.167 120.240 120.400 0.011 0.000 2.287 215 K HA 0.188 4.508 4.320 -0.000 0.000 0.199 215 K C 1.688 178.336 176.600 0.079 0.000 1.061 215 K CA 0.250 56.566 56.287 0.049 0.000 0.976 215 K CB 0.626 33.177 32.500 0.086 0.000 0.898 215 K HN 0.012 nan 8.250 nan 0.000 0.492 216 L N 0.199 121.467 121.223 0.075 0.000 2.781 216 L HA 0.211 4.551 4.340 -0.000 0.000 0.245 216 L C 0.400 177.402 176.870 0.221 0.000 1.118 216 L CA -0.347 54.567 54.840 0.123 0.000 0.918 216 L CB 0.861 42.959 42.059 0.066 0.000 1.246 216 L HN 0.088 nan 8.230 nan 0.000 0.526 217 C N 0.691 120.132 119.300 0.235 0.000 2.595 217 C HA 0.398 4.858 4.460 -0.000 0.000 0.384 217 C C -0.033 175.240 174.990 0.471 0.000 1.289 217 C CA -0.342 58.858 59.018 0.303 0.000 2.372 217 C CB -0.112 27.804 27.740 0.294 0.000 2.593 217 C HN 0.398 nan 8.230 nan 0.000 0.639 218 Y N -1.573 118.879 120.300 0.253 0.000 2.624 218 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 218 Y C -1.286 174.722 175.900 0.180 0.000 1.155 218 Y CA -1.356 56.884 58.100 0.233 0.000 1.046 218 Y CB 0.324 38.887 38.460 0.171 0.000 1.316 218 Y HN 0.285 nan 8.280 nan 0.000 0.457 219 V N 3.106 123.147 119.914 0.210 0.000 2.383 219 V HA 0.705 4.824 4.120 -0.000 0.000 0.275 219 V C 0.506 176.660 176.094 0.099 0.000 1.036 219 V CA -0.269 62.078 62.300 0.078 0.000 0.889 219 V CB 0.640 32.547 31.823 0.141 0.000 0.985 219 V HN 1.037 nan 8.190 nan 0.000 0.459 220 A N 4.381 127.189 122.820 -0.021 0.000 2.440 220 A HA 0.382 4.702 4.320 -0.000 0.000 0.251 220 A C 0.925 178.463 177.584 -0.075 0.000 1.089 220 A CA -0.230 51.776 52.037 -0.051 0.000 0.779 220 A CB 0.304 19.186 19.000 -0.195 0.000 1.022 220 A HN 0.872 nan 8.150 nan 0.000 0.492 221 L N 1.292 122.477 121.223 -0.064 0.000 2.027 221 L HA 0.028 4.367 4.340 -0.000 0.000 0.206 221 L C 0.609 177.410 176.870 -0.115 0.000 1.074 221 L CA 2.007 56.788 54.840 -0.098 0.000 0.745 221 L CB -0.073 41.946 42.059 -0.065 0.000 0.898 221 L HN 0.759 nan 8.230 nan 0.000 0.433 222 D N -1.442 118.905 120.400 -0.090 0.000 2.462 222 D HA 0.020 4.659 4.640 -0.000 0.000 0.245 222 D C 0.721 177.003 176.300 -0.029 0.000 1.122 222 D CA -0.450 53.514 54.000 -0.060 0.000 0.864 222 D CB 1.060 41.825 40.800 -0.058 0.000 1.098 222 D HN 0.093 nan 8.370 nan 0.000 0.541 223 F N 4.093 123.975 119.950 -0.113 0.000 2.069 223 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 223 F C 1.880 177.701 175.800 0.035 0.000 1.113 223 F CA 1.585 59.569 58.000 -0.028 0.000 1.214 223 F CB 0.319 39.335 39.000 0.027 0.000 0.978 223 F HN 0.377 nan 8.300 nan 0.000 0.474 224 E N 0.376 120.571 120.200 -0.009 0.000 2.153 224 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 224 E C 1.939 178.464 176.600 -0.124 0.000 0.988 224 E CA 0.988 57.332 56.400 -0.094 0.000 0.811 224 E CB -0.657 29.065 29.700 0.036 0.000 0.746 224 E HN 0.479 nan 8.360 nan 0.000 0.466 225 N N 1.047 119.685 118.700 -0.103 0.000 2.142 225 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 225 N C 1.632 177.052 175.510 -0.150 0.000 1.023 225 N CA 0.752 53.741 53.050 -0.102 0.000 0.852 225 N CB -0.088 38.347 38.487 -0.087 0.000 0.998 225 N HN 0.257 nan 8.380 nan 0.000 0.424 226 E N 0.290 120.337 120.200 -0.254 0.000 2.107 226 E HA -0.051 4.298 4.350 -0.000 0.000 0.191 226 E C 1.878 178.392 176.600 -0.143 0.000 0.982 226 E CA 0.559 56.726 56.400 -0.389 0.000 0.809 226 E CB -0.068 29.047 29.700 -0.975 0.000 0.756 226 E HN 0.316 nan 8.360 nan 0.000 0.459 227 M N 0.440 119.970 119.600 -0.116 0.000 2.108 227 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 227 M C 2.396 178.686 176.300 -0.017 0.000 1.066 227 M CA 1.208 56.492 55.300 -0.026 0.000 1.107 227 M CB -1.153 31.296 32.600 -0.252 0.000 1.356 227 M HN 0.031 nan 8.290 nan 0.000 0.406 228 A N -0.158 122.629 122.820 -0.055 0.000 1.877 228 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 228 A C 2.301 179.877 177.584 -0.013 0.000 1.186 228 A CA 2.281 54.298 52.037 -0.032 0.000 0.620 228 A CB -1.173 17.803 19.000 -0.040 0.000 0.822 228 A HN 0.482 nan 8.150 nan 0.000 0.443 229 T N 0.537 115.079 114.554 -0.019 0.000 2.699 229 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 229 T C 2.162 176.886 174.700 0.040 0.000 1.036 229 T CA 1.824 63.923 62.100 -0.002 0.000 1.147 229 T CB -0.486 68.367 68.868 -0.026 0.000 0.862 229 T HN 0.613 nan 8.240 nan 0.000 0.446 230 A N 1.094 123.968 122.820 0.090 0.000 1.969 230 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 230 A C 2.555 180.177 177.584 0.063 0.000 1.169 230 A CA 1.657 53.772 52.037 0.129 0.000 0.635 230 A CB -0.834 18.304 19.000 0.230 0.000 0.810 230 A HN 0.519 nan 8.150 nan 0.000 0.445 231 A N -1.216 121.625 122.820 0.035 0.000 2.021 231 A HA 0.084 4.403 4.320 -0.000 0.000 0.216 231 A C 2.352 179.943 177.584 0.011 0.000 1.163 231 A CA 1.660 53.704 52.037 0.012 0.000 0.676 231 A CB -0.651 18.348 19.000 -0.002 0.000 0.818 231 A HN 0.492 nan 8.150 nan 0.000 0.453 232 S N -0.178 115.529 115.700 0.012 0.000 2.336 232 S HA -0.025 4.445 4.470 -0.000 0.000 0.214 232 S C 1.366 175.973 174.600 0.012 0.000 1.032 232 S CA 1.590 59.795 58.200 0.008 0.000 1.001 232 S CB -0.379 62.823 63.200 0.003 0.000 0.953 232 S HN 0.888 nan 8.310 nan 0.000 0.430 233 S N -0.270 115.441 115.700 0.020 0.000 2.810 233 S HA 0.552 5.021 4.470 -0.000 0.000 0.315 233 S C 0.416 175.036 174.600 0.035 0.000 1.138 233 S CA 0.063 58.277 58.200 0.022 0.000 0.889 233 S CB 1.382 64.593 63.200 0.017 0.000 1.236 233 S HN 0.478 nan 8.310 nan 0.000 0.548 234 S N -0.100 115.620 115.700 0.035 0.000 2.597 234 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 234 S C 1.524 176.156 174.600 0.053 0.000 0.955 234 S CA 0.309 58.536 58.200 0.047 0.000 0.933 234 S CB -0.713 62.512 63.200 0.040 0.000 0.788 234 S HN 1.015 nan 8.310 nan 0.000 0.488 235 S N 1.156 116.884 115.700 0.045 0.000 2.469 235 S HA 0.066 4.536 4.470 -0.000 0.000 0.238 235 S C 1.242 175.875 174.600 0.055 0.000 0.998 235 S CA 0.344 58.567 58.200 0.038 0.000 0.957 235 S CB -0.410 62.803 63.200 0.021 0.000 0.764 235 S HN 0.407 nan 8.310 nan 0.000 0.514 236 L N 1.283 122.563 121.223 0.095 0.000 2.640 236 L HA 0.461 4.801 4.340 -0.000 0.000 0.230 236 L C 0.462 177.436 176.870 0.174 0.000 1.123 236 L CA 0.067 55.000 54.840 0.154 0.000 0.900 236 L CB -0.622 41.589 42.059 0.253 0.000 1.146 236 L HN 0.350 nan 8.230 nan 0.000 0.484 237 E N 0.657 120.931 120.200 0.123 0.000 2.338 237 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 237 E C -0.028 176.636 176.600 0.107 0.000 1.029 237 E CA -0.132 56.337 56.400 0.116 0.000 0.872 237 E CB 1.172 30.927 29.700 0.092 0.000 1.015 237 E HN -0.098 nan 8.360 nan 0.000 0.417 238 K N 1.461 121.931 120.400 0.116 0.000 2.371 238 K HA 0.260 4.580 4.320 -0.000 0.000 0.251 238 K C -0.521 176.151 176.600 0.120 0.000 0.934 238 K CA -0.544 55.809 56.287 0.111 0.000 0.798 238 K CB 2.105 34.678 32.500 0.123 0.000 1.204 238 K HN 0.633 nan 8.250 nan 0.000 0.427 239 S N 1.845 117.612 115.700 0.111 0.000 2.586 239 S HA 0.416 4.885 4.470 -0.000 0.000 0.274 239 S C -0.672 174.032 174.600 0.174 0.000 1.281 239 S CA -0.463 57.809 58.200 0.119 0.000 1.035 239 S CB 0.700 63.947 63.200 0.077 0.000 0.962 239 S HN 0.587 nan 8.310 nan 0.000 0.512 240 Y N 0.710 121.021 120.300 0.018 0.000 2.332 240 Y HA 0.362 4.911 4.550 -0.000 0.000 0.325 240 Y C -0.484 175.416 175.900 -0.000 0.000 1.054 240 Y CA -0.552 57.551 58.100 0.005 0.000 1.119 240 Y CB 1.386 39.841 38.460 -0.008 0.000 1.168 240 Y HN 0.891 nan 8.280 nan 0.000 0.439 241 E N 6.934 126.854 120.200 -0.466 0.000 2.217 241 E HA 0.207 4.557 4.350 -0.000 0.000 0.279 241 E C -0.737 175.550 176.600 -0.520 0.000 1.068 241 E CA -0.195 55.986 56.400 -0.365 0.000 0.882 241 E CB 0.558 30.099 29.700 -0.265 0.000 1.039 241 E HN 0.755 nan 8.360 nan 0.000 0.418 242 L N 6.087 127.190 121.223 -0.199 0.000 2.473 242 L HA 0.060 4.399 4.340 -0.000 0.000 0.268 242 L C -1.406 175.421 176.870 -0.073 0.000 1.215 242 L CA -1.390 53.415 54.840 -0.058 0.000 0.823 242 L CB 0.164 42.255 42.059 0.053 0.000 1.099 242 L HN 0.479 nan 8.230 nan 0.000 0.483 243 P HA -0.207 nan 4.420 nan 0.000 0.216 243 P C 0.800 178.089 177.300 -0.018 0.000 1.153 243 P CA 1.392 64.481 63.100 -0.017 0.000 0.858 243 P CB -0.067 31.645 31.700 0.020 0.000 0.789 244 D N -1.882 118.514 120.400 -0.007 0.000 2.378 244 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 244 D C 1.355 177.644 176.300 -0.018 0.000 0.980 244 D CA 1.231 55.225 54.000 -0.009 0.000 0.907 244 D CB -0.642 40.157 40.800 -0.003 0.000 0.899 244 D HN 0.299 nan 8.370 nan 0.000 0.527 245 G N 0.516 109.297 108.800 -0.031 0.000 2.176 245 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 245 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 245 G C 0.063 174.945 174.900 -0.029 0.000 0.986 245 G CA -0.158 44.920 45.100 -0.038 0.000 0.643 245 G HN 0.431 nan 8.290 nan 0.000 0.522 246 Q N 0.131 119.920 119.800 -0.019 0.000 2.313 246 Q HA 0.459 4.799 4.340 -0.000 0.000 0.266 246 Q C 0.096 176.091 176.000 -0.009 0.000 0.989 246 Q CA -0.098 55.703 55.803 -0.004 0.000 0.890 246 Q CB 1.709 30.451 28.738 0.006 0.000 1.200 246 Q HN 0.205 nan 8.270 nan 0.000 0.396 247 V N 5.667 125.585 119.914 0.007 0.000 2.350 247 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 247 V C 0.150 176.281 176.094 0.060 0.000 1.028 247 V CA -0.416 61.893 62.300 0.016 0.000 0.860 247 V CB 0.269 32.099 31.823 0.013 0.000 0.990 247 V HN 0.583 nan 8.190 nan 0.000 0.453 248 I N 1.942 122.556 120.570 0.072 0.000 2.924 248 I HA 0.846 5.016 4.170 -0.000 0.000 0.316 248 I C 0.150 176.352 176.117 0.142 0.000 1.014 248 I CA -0.401 60.948 61.300 0.082 0.000 1.106 248 I CB 2.150 40.030 38.000 -0.200 0.000 1.311 248 I HN 0.521 nan 8.210 nan 0.000 0.502 249 T N 4.317 119.004 114.554 0.222 0.000 2.792 249 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 249 T C -0.720 174.106 174.700 0.210 0.000 0.990 249 T CA -0.665 61.551 62.100 0.194 0.000 0.960 249 T CB 0.763 69.732 68.868 0.167 0.000 0.939 249 T HN 0.729 nan 8.240 nan 0.000 0.439 250 I N 3.057 123.710 120.570 0.139 0.000 2.433 250 I HA 0.875 5.045 4.170 -0.000 0.000 0.292 250 I C 0.307 176.479 176.117 0.091 0.000 1.001 250 I CA -0.584 60.777 61.300 0.102 0.000 1.119 250 I CB 1.613 39.630 38.000 0.028 0.000 1.289 250 I HN 0.720 nan 8.210 nan 0.000 0.438 251 G N 4.529 113.363 108.800 0.057 0.000 3.110 251 G HA2 0.050 4.009 3.960 -0.000 0.000 0.207 251 G HA3 0.050 4.009 3.960 -0.000 0.000 0.207 251 G C 0.567 175.459 174.900 -0.013 0.000 1.841 251 G CA 0.291 45.428 45.100 0.061 0.000 0.751 251 G HN 0.728 nan 8.290 nan 0.000 0.771 252 N N 1.436 120.045 118.700 -0.153 0.000 2.573 252 N HA -0.054 4.686 4.740 -0.000 0.000 0.187 252 N C 1.431 176.488 175.510 -0.755 0.000 1.107 252 N CA 1.297 53.952 53.050 -0.658 0.000 0.918 252 N CB -0.229 37.953 38.487 -0.508 0.000 0.966 252 N HN 0.408 nan 8.380 nan 0.000 0.448 253 E N 1.765 121.762 120.200 -0.339 0.000 2.086 253 E HA -0.235 4.114 4.350 -0.000 0.000 0.200 253 E C 1.799 178.263 176.600 -0.225 0.000 1.012 253 E CA 1.183 57.439 56.400 -0.240 0.000 0.812 253 E CB -0.526 29.100 29.700 -0.123 0.000 0.743 253 E HN 0.565 nan 8.360 nan 0.000 0.453 254 R N 0.058 120.469 120.500 -0.149 0.000 2.103 254 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 254 R C 2.421 178.640 176.300 -0.136 0.000 1.142 254 R CA 2.103 58.195 56.100 -0.013 0.000 0.960 254 R CB -0.502 29.957 30.300 0.264 0.000 0.858 254 R HN 0.402 nan 8.270 nan 0.000 0.439 255 F N -2.032 117.749 119.950 -0.283 0.000 2.717 255 F HA 0.364 4.891 4.527 -0.000 0.000 0.297 255 F C 1.848 177.660 175.800 0.020 0.000 1.113 255 F CA -0.573 57.217 58.000 -0.350 0.000 1.319 255 F CB -0.128 38.506 39.000 -0.610 0.000 1.097 255 F HN -0.319 nan 8.300 nan 0.000 0.595 256 R N 0.417 120.813 120.500 -0.173 0.000 2.120 256 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 256 R C 2.344 178.826 176.300 0.304 0.000 1.123 256 R CA 1.420 57.657 56.100 0.227 0.000 0.975 256 R CB -0.922 29.427 30.300 0.083 0.000 0.866 256 R HN 0.592 nan 8.270 nan 0.000 0.446 257 C N 1.551 120.924 119.300 0.121 0.000 2.455 257 C HA -0.001 4.458 4.460 -0.000 0.000 0.281 257 C C -0.497 174.512 174.990 0.033 0.000 1.237 257 C CA 0.690 59.815 59.018 0.178 0.000 1.726 257 C CB -0.988 26.773 27.740 0.035 0.000 2.068 257 C HN 0.285 nan 8.230 nan 0.000 0.466 258 P HA -0.029 nan 4.420 nan 0.000 0.229 258 P C 1.131 178.325 177.300 -0.178 0.000 1.160 258 P CA 1.457 64.308 63.100 -0.415 0.000 0.777 258 P CB -0.323 30.776 31.700 -1.001 0.000 0.814 259 E N 0.689 120.837 120.200 -0.087 0.000 2.233 259 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 259 E C 1.576 177.908 176.600 -0.446 0.000 1.004 259 E CA 1.746 58.021 56.400 -0.208 0.000 0.819 259 E CB -1.308 28.173 29.700 -0.364 0.000 0.738 259 E HN 0.147 nan 8.360 nan 0.000 0.478 260 T N 0.520 114.857 114.554 -0.361 0.000 2.803 260 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 260 T C 1.733 176.220 174.700 -0.356 0.000 1.052 260 T CA 1.264 63.103 62.100 -0.435 0.000 1.136 260 T CB -0.227 68.447 68.868 -0.325 0.000 0.864 260 T HN 0.184 nan 8.240 nan 0.000 0.467 261 L N -0.542 120.500 121.223 -0.302 0.000 2.083 261 L HA -0.045 4.294 4.340 -0.000 0.000 0.209 261 L C 2.065 178.633 176.870 -0.503 0.000 1.083 261 L CA 1.405 56.006 54.840 -0.398 0.000 0.752 261 L CB -0.493 41.282 42.059 -0.472 0.000 0.899 261 L HN 0.255 nan 8.230 nan 0.000 0.433 262 F N -1.020 118.781 119.950 -0.248 0.000 2.530 262 F HA 0.048 4.574 4.527 -0.000 0.000 0.292 262 F C 1.185 176.851 175.800 -0.223 0.000 1.109 262 F CA 0.314 58.200 58.000 -0.189 0.000 1.450 262 F CB 0.184 38.983 39.000 -0.334 0.000 1.114 262 F HN 0.004 nan 8.300 nan 0.000 0.560 263 Q N 0.487 120.093 119.800 -0.322 0.000 2.907 263 Q HA 0.196 4.536 4.340 -0.000 0.000 0.262 263 Q C -2.124 173.614 176.000 -0.436 0.000 0.997 263 Q CA -1.561 53.964 55.803 -0.463 0.000 0.797 263 Q CB 1.063 29.241 28.738 -0.933 0.000 1.228 263 Q HN 0.046 nan 8.270 nan 0.000 0.466 264 P HA -0.224 nan 4.420 nan 0.000 0.222 264 P C 1.371 178.599 177.300 -0.120 0.000 1.142 264 P CA 1.380 64.365 63.100 -0.191 0.000 0.788 264 P CB 0.197 31.812 31.700 -0.143 0.000 0.767 265 S N -1.713 113.945 115.700 -0.071 0.000 2.440 265 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 265 S C 1.840 176.521 174.600 0.134 0.000 1.010 265 S CA 0.940 59.160 58.200 0.032 0.000 0.972 265 S CB -1.910 61.331 63.200 0.070 0.000 0.774 265 S HN 0.192 nan 8.310 nan 0.000 0.501 266 F N 1.972 121.803 119.950 -0.198 0.000 2.202 266 F HA 0.000 4.527 4.527 -0.000 0.000 0.301 266 F C 1.898 177.491 175.800 -0.345 0.000 1.082 266 F CA 0.921 58.750 58.000 -0.284 0.000 1.313 266 F CB -0.197 38.510 39.000 -0.489 0.000 1.024 266 F HN 0.350 nan 8.300 nan 0.000 0.495 267 I N -2.968 117.523 120.570 -0.131 0.000 3.877 267 I HA 0.520 4.690 4.170 -0.000 0.000 0.332 267 I C 1.033 177.127 176.117 -0.038 0.000 1.525 267 I CA 0.375 61.609 61.300 -0.110 0.000 1.146 267 I CB 0.153 38.057 38.000 -0.159 0.000 1.137 267 I HN 0.105 nan 8.210 nan 0.000 0.424 268 G N 1.693 110.484 108.800 -0.015 0.000 2.143 268 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 268 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 268 G C 0.022 174.911 174.900 -0.018 0.000 0.981 268 G CA 0.181 45.278 45.100 -0.005 0.000 0.665 268 G HN 0.458 nan 8.290 nan 0.000 0.528 269 M N 0.106 119.685 119.600 -0.036 0.000 2.318 269 M HA 0.392 4.872 4.480 -0.000 0.000 0.347 269 M C 1.092 177.368 176.300 -0.040 0.000 1.175 269 M CA -0.273 55.000 55.300 -0.045 0.000 1.075 269 M CB 1.124 33.683 32.600 -0.068 0.000 1.614 269 M HN 0.147 nan 8.290 nan 0.000 0.456 270 E N 0.476 120.655 120.200 -0.035 0.000 2.479 270 E HA 0.098 4.447 4.350 -0.000 0.000 0.193 270 E C -0.185 176.390 176.600 -0.040 0.000 1.049 270 E CA -0.120 56.262 56.400 -0.030 0.000 0.870 270 E CB 0.461 30.149 29.700 -0.020 0.000 0.944 270 E HN 0.576 nan 8.360 nan 0.000 0.492 271 S N 1.305 116.972 115.700 -0.055 0.000 2.585 271 S HA 0.303 4.773 4.470 -0.000 0.000 0.273 271 S C 0.252 174.806 174.600 -0.076 0.000 1.339 271 S CA -0.593 57.568 58.200 -0.065 0.000 1.028 271 S CB 1.066 64.219 63.200 -0.078 0.000 0.906 271 S HN 0.311 nan 8.310 nan 0.000 0.528 272 A N 1.985 124.756 122.820 -0.081 0.000 2.546 272 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 272 A C 1.016 178.524 177.584 -0.127 0.000 1.063 272 A CA 0.060 52.034 52.037 -0.105 0.000 0.757 272 A CB -0.567 18.369 19.000 -0.106 0.000 0.991 272 A HN 0.912 nan 8.150 nan 0.000 0.503 273 G N 0.805 109.531 108.800 -0.124 0.000 2.684 273 G HA2 0.341 4.301 3.960 -0.000 0.000 0.255 273 G HA3 0.341 4.301 3.960 -0.000 0.000 0.255 273 G C 1.062 175.880 174.900 -0.136 0.000 1.219 273 G CA 0.007 45.047 45.100 -0.099 0.000 0.901 273 G HN 1.232 nan 8.290 nan 0.000 0.548 274 I N -1.703 118.752 120.570 -0.192 0.000 2.493 274 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 274 I C 2.275 178.369 176.117 -0.037 0.000 1.160 274 I CA 1.596 62.773 61.300 -0.204 0.000 1.445 274 I CB -0.557 37.220 38.000 -0.371 0.000 1.086 274 I HN 0.639 nan 8.210 nan 0.000 0.433 275 H N 1.715 120.754 119.070 -0.051 0.000 2.389 275 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 275 H C 1.503 176.890 175.328 0.097 0.000 1.081 275 H CA 1.738 57.853 56.048 0.111 0.000 1.345 275 H CB -0.874 29.032 29.762 0.240 0.000 1.393 275 H HN 0.544 nan 8.280 nan 0.000 0.520 276 E N 0.597 120.489 120.200 -0.513 0.000 2.112 276 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 276 E C 2.362 178.919 176.600 -0.072 0.000 0.979 276 E CA 1.491 57.712 56.400 -0.299 0.000 0.814 276 E CB 0.047 29.506 29.700 -0.401 0.000 0.762 276 E HN 0.737 nan 8.360 nan 0.000 0.460 277 T N -0.885 113.612 114.554 -0.096 0.000 2.821 277 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 277 T C 2.110 176.793 174.700 -0.028 0.000 1.046 277 T CA 1.519 63.583 62.100 -0.060 0.000 1.139 277 T CB -0.585 68.236 68.868 -0.079 0.000 0.871 277 T HN -0.055 nan 8.240 nan 0.000 0.454 278 T N 0.994 115.549 114.554 0.001 0.000 2.652 278 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 278 T C 1.487 176.202 174.700 0.024 0.000 1.039 278 T CA 1.670 63.782 62.100 0.021 0.000 1.153 278 T CB -0.708 68.202 68.868 0.070 0.000 0.863 278 T HN 0.527 nan 8.240 nan 0.000 0.428 279 Y N 2.312 122.593 120.300 -0.033 0.000 2.097 279 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 279 Y C 2.149 178.017 175.900 -0.054 0.000 1.152 279 Y CA 1.491 59.580 58.100 -0.018 0.000 1.136 279 Y CB -0.826 37.649 38.460 0.026 0.000 0.975 279 Y HN 0.280 nan 8.280 nan 0.000 0.498 280 N N -0.947 117.716 118.700 -0.061 0.000 2.149 280 N HA -0.238 4.501 4.740 -0.000 0.000 0.188 280 N C 2.074 177.472 175.510 -0.187 0.000 1.019 280 N CA 1.210 54.171 53.050 -0.148 0.000 0.857 280 N CB -0.346 38.119 38.487 -0.037 0.000 0.997 280 N HN 0.312 nan 8.380 nan 0.000 0.426 281 S N 0.976 116.588 115.700 -0.148 0.000 2.355 281 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 281 S C 1.920 176.394 174.600 -0.211 0.000 1.031 281 S CA 0.698 58.806 58.200 -0.153 0.000 0.993 281 S CB -0.227 62.904 63.200 -0.113 0.000 0.859 281 S HN 0.203 nan 8.310 nan 0.000 0.453 282 I N 1.446 121.855 120.570 -0.268 0.000 2.194 282 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 282 I C 2.284 178.210 176.117 -0.319 0.000 1.093 282 I CA 1.201 62.291 61.300 -0.350 0.000 1.355 282 I CB -0.286 37.374 38.000 -0.567 0.000 1.046 282 I HN 0.371 nan 8.210 nan 0.000 0.413 283 M N -0.191 119.188 119.600 -0.369 0.000 2.492 283 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 283 M C 1.822 178.023 176.300 -0.166 0.000 1.090 283 M CA 1.193 56.309 55.300 -0.306 0.000 1.110 283 M CB -0.755 31.572 32.600 -0.456 0.000 1.407 283 M HN 0.116 nan 8.290 nan 0.000 0.470 284 K N -0.262 120.053 120.400 -0.141 0.000 2.486 284 K HA 0.051 4.370 4.320 -0.000 0.000 0.194 284 K C 0.377 176.996 176.600 0.031 0.000 1.033 284 K CA 0.188 56.449 56.287 -0.044 0.000 1.004 284 K CB -0.137 32.329 32.500 -0.057 0.000 0.798 284 K HN 0.319 nan 8.250 nan 0.000 0.495 285 C N 1.026 120.297 119.300 -0.048 0.000 2.364 285 C HA 0.219 4.678 4.460 -0.000 0.000 0.356 285 C C 0.718 175.685 174.990 -0.039 0.000 1.201 285 C CA -1.306 57.706 59.018 -0.009 0.000 2.227 285 C CB 0.882 28.557 27.740 -0.108 0.000 2.387 285 C HN 0.413 nan 8.230 nan 0.000 0.546 286 D N 0.385 120.760 120.400 -0.041 0.000 2.506 286 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 286 D C 1.061 177.312 176.300 -0.082 0.000 1.143 286 D CA 0.236 54.196 54.000 -0.068 0.000 0.871 286 D CB 0.448 41.194 40.800 -0.090 0.000 1.190 286 D HN 0.529 nan 8.370 nan 0.000 0.459 287 I N 2.329 122.867 120.570 -0.054 0.000 2.423 287 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 287 I C 1.139 177.230 176.117 -0.044 0.000 1.151 287 I CA 1.156 62.435 61.300 -0.035 0.000 1.421 287 I CB 0.055 38.047 38.000 -0.012 0.000 1.079 287 I HN 0.501 nan 8.210 nan 0.000 0.431 288 D N 0.869 121.228 120.400 -0.067 0.000 2.182 288 D HA -0.175 4.464 4.640 -0.000 0.000 0.201 288 D C 1.769 178.009 176.300 -0.100 0.000 0.986 288 D CA 1.871 55.828 54.000 -0.071 0.000 0.847 288 D CB -0.075 40.671 40.800 -0.090 0.000 0.942 288 D HN 0.658 nan 8.370 nan 0.000 0.467 289 I N -2.787 117.687 120.570 -0.161 0.000 4.025 289 I HA 0.294 4.464 4.170 -0.000 0.000 0.336 289 I C 1.869 177.926 176.117 -0.099 0.000 1.390 289 I CA -0.420 60.773 61.300 -0.178 0.000 1.099 289 I CB 0.345 38.107 38.000 -0.396 0.000 1.049 289 I HN -0.264 nan 8.210 nan 0.000 0.394 290 R N 2.211 122.674 120.500 -0.061 0.000 2.073 290 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 290 R C 2.074 178.429 176.300 0.093 0.000 1.134 290 R CA 1.707 57.786 56.100 -0.035 0.000 0.952 290 R CB -0.036 30.284 30.300 0.032 0.000 0.850 290 R HN 0.333 nan 8.270 nan 0.000 0.433 291 K N 0.023 120.502 120.400 0.132 0.000 2.074 291 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 291 K C 1.602 178.280 176.600 0.131 0.000 1.048 291 K CA 1.857 58.242 56.287 0.163 0.000 0.926 291 K CB -0.094 32.461 32.500 0.092 0.000 0.713 291 K HN 0.258 nan 8.250 nan 0.000 0.444 292 D N 0.684 121.126 120.400 0.070 0.000 2.183 292 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 292 D C 1.897 178.225 176.300 0.046 0.000 0.969 292 D CA 0.798 54.834 54.000 0.060 0.000 0.842 292 D CB -0.059 40.774 40.800 0.054 0.000 0.957 292 D HN 0.141 nan 8.370 nan 0.000 0.484 293 L N -0.472 120.750 121.223 -0.002 0.000 2.056 293 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 293 L C 2.274 179.135 176.870 -0.016 0.000 1.078 293 L CA 0.902 55.709 54.840 -0.056 0.000 0.749 293 L CB -0.471 41.485 42.059 -0.172 0.000 0.901 293 L HN 0.031 nan 8.230 nan 0.000 0.433 294 Y N 0.209 120.522 120.300 0.021 0.000 2.274 294 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 294 Y C 2.513 178.435 175.900 0.036 0.000 1.145 294 Y CA 1.017 59.139 58.100 0.036 0.000 1.203 294 Y CB -0.472 38.012 38.460 0.039 0.000 0.984 294 Y HN 0.114 nan 8.280 nan 0.000 0.533 295 A N -0.884 122.048 122.820 0.187 0.000 2.238 295 A HA 0.059 4.378 4.320 -0.000 0.000 0.208 295 A C 0.698 178.333 177.584 0.085 0.000 1.177 295 A CA 0.471 52.578 52.037 0.116 0.000 0.804 295 A CB -0.231 18.823 19.000 0.090 0.000 0.823 295 A HN 0.360 nan 8.150 nan 0.000 0.482 296 N N 0.864 119.611 118.700 0.078 0.000 2.646 296 N HA 0.049 4.789 4.740 -0.000 0.000 0.296 296 N C -1.385 174.153 175.510 0.047 0.000 1.886 296 N CA -0.197 52.887 53.050 0.055 0.000 0.855 296 N CB 0.344 38.859 38.487 0.047 0.000 1.336 296 N HN 0.170 nan 8.380 nan 0.000 0.496 297 N N 1.312 120.048 118.700 0.060 0.000 2.402 297 N HA 0.166 4.906 4.740 -0.000 0.000 0.252 297 N C -0.704 174.837 175.510 0.052 0.000 1.118 297 N CA 0.128 53.211 53.050 0.055 0.000 0.945 297 N CB 1.246 39.779 38.487 0.077 0.000 1.147 297 N HN -0.038 nan 8.380 nan 0.000 0.495 298 V N 4.997 124.937 119.914 0.042 0.000 2.398 298 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 298 V C 0.554 176.672 176.094 0.041 0.000 1.026 298 V CA -0.598 61.726 62.300 0.041 0.000 0.868 298 V CB 1.527 33.373 31.823 0.038 0.000 0.982 298 V HN 0.530 nan 8.190 nan 0.000 0.443 299 M N 4.444 124.070 119.600 0.043 0.000 2.233 299 M HA 0.553 5.033 4.480 -0.000 0.000 0.355 299 M C 0.051 176.370 176.300 0.031 0.000 1.191 299 M CA 0.071 55.394 55.300 0.038 0.000 1.101 299 M CB 1.773 34.402 32.600 0.047 0.000 1.592 299 M HN 0.821 nan 8.290 nan 0.000 0.461 300 S N 1.411 117.126 115.700 0.025 0.000 2.588 300 S HA 0.986 5.456 4.470 -0.000 0.000 0.275 300 S C -0.386 174.216 174.600 0.003 0.000 1.130 300 S CA -0.243 57.968 58.200 0.019 0.000 0.855 300 S CB 2.079 65.300 63.200 0.035 0.000 1.116 300 S HN 1.293 nan 8.310 nan 0.000 0.472 301 G N -0.125 108.665 108.800 -0.017 0.000 2.675 301 G HA2 0.322 4.282 3.960 -0.000 0.000 0.686 301 G HA3 0.322 4.282 3.960 -0.000 0.000 0.686 301 G C 0.660 175.509 174.900 -0.085 0.000 1.215 301 G CA -0.112 44.965 45.100 -0.039 0.000 0.777 301 G HN 1.737 nan 8.290 nan 0.000 0.638 302 G N -0.793 107.937 108.800 -0.117 0.000 2.450 302 G HA2 0.042 4.001 3.960 -0.000 0.000 0.220 302 G HA3 0.042 4.001 3.960 -0.000 0.000 0.220 302 G C 1.641 176.447 174.900 -0.157 0.000 1.130 302 G CA 2.242 47.244 45.100 -0.164 0.000 0.760 302 G HN 1.286 nan 8.290 nan 0.000 0.557 303 T N 0.579 115.082 114.554 -0.085 0.000 3.113 303 T HA 0.013 4.362 4.350 -0.000 0.000 0.256 303 T C 2.383 177.112 174.700 0.048 0.000 1.131 303 T CA 1.351 63.439 62.100 -0.020 0.000 1.074 303 T CB -0.132 68.766 68.868 0.050 0.000 0.944 303 T HN 0.525 nan 8.240 nan 0.000 0.516 304 T N -0.562 113.989 114.554 -0.005 0.000 3.219 304 T HA 0.168 4.517 4.350 -0.000 0.000 0.249 304 T C 1.629 176.330 174.700 0.002 0.000 1.099 304 T CA -0.066 62.059 62.100 0.042 0.000 0.988 304 T CB -0.318 68.566 68.868 0.028 0.000 0.999 304 T HN 0.057 nan 8.240 nan 0.000 0.550 305 M N 0.553 120.063 119.600 -0.150 0.000 2.558 305 M HA 0.249 4.728 4.480 -0.000 0.000 0.255 305 M C -0.323 175.891 176.300 -0.143 0.000 1.113 305 M CA -0.237 54.956 55.300 -0.177 0.000 1.097 305 M CB -0.977 31.467 32.600 -0.260 0.000 1.426 305 M HN 0.325 nan 8.290 nan 0.000 0.488 306 Y N 1.703 122.035 120.300 0.054 0.000 2.721 306 Y HA 0.043 4.593 4.550 -0.000 0.000 0.329 306 Y C -1.681 174.286 175.900 0.111 0.000 1.211 306 Y CA -1.786 56.370 58.100 0.093 0.000 1.512 306 Y CB -0.919 37.609 38.460 0.114 0.000 1.249 306 Y HN 0.110 nan 8.280 nan 0.000 0.549 307 P HA 0.057 nan 4.420 nan 0.000 0.267 307 P C 0.878 178.327 177.300 0.248 0.000 1.200 307 P CA 1.492 64.710 63.100 0.196 0.000 0.772 307 P CB 0.647 32.441 31.700 0.156 0.000 0.855 308 G N 2.090 110.993 108.800 0.171 0.000 2.241 308 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 308 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 308 G C 0.945 175.931 174.900 0.144 0.000 0.998 308 G CA 0.234 45.427 45.100 0.155 0.000 0.621 308 G HN 0.559 nan 8.290 nan 0.000 0.519 309 I N 1.145 121.832 120.570 0.194 0.000 2.315 309 I HA 0.110 4.279 4.170 -0.000 0.000 0.248 309 I C 2.907 179.138 176.117 0.191 0.000 1.117 309 I CA 2.079 63.521 61.300 0.236 0.000 1.404 309 I CB -0.214 37.955 38.000 0.282 0.000 1.071 309 I HN 0.363 nan 8.210 nan 0.000 0.419 310 A N 0.228 123.129 122.820 0.135 0.000 1.898 310 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 310 A C 1.903 179.537 177.584 0.083 0.000 1.181 310 A CA 1.987 54.089 52.037 0.107 0.000 0.620 310 A CB -0.611 18.437 19.000 0.080 0.000 0.819 310 A HN 0.429 nan 8.150 nan 0.000 0.442 311 D N -0.803 119.634 120.400 0.061 0.000 2.144 311 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 311 D C 2.116 178.416 176.300 0.000 0.000 0.978 311 D CA 1.371 55.388 54.000 0.028 0.000 0.833 311 D CB -0.240 40.570 40.800 0.017 0.000 0.961 311 D HN 0.364 nan 8.370 nan 0.000 0.470 312 R N 0.362 120.849 120.500 -0.021 0.000 2.075 312 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 312 R C 2.032 178.288 176.300 -0.073 0.000 1.126 312 R CA 1.005 57.017 56.100 -0.146 0.000 0.963 312 R CB -0.638 29.462 30.300 -0.333 0.000 0.858 312 R HN 0.033 nan 8.270 nan 0.000 0.435 313 M N 0.524 120.195 119.600 0.119 0.000 2.080 313 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 313 M C 2.101 178.476 176.300 0.126 0.000 1.068 313 M CA 2.016 57.443 55.300 0.211 0.000 1.109 313 M CB -0.593 32.151 32.600 0.240 0.000 1.342 313 M HN 0.276 nan 8.290 nan 0.000 0.405 314 Q N 0.332 120.182 119.800 0.084 0.000 2.077 314 Q HA -0.261 4.078 4.340 -0.000 0.000 0.206 314 Q C 2.086 178.107 176.000 0.036 0.000 0.989 314 Q CA 2.659 58.499 55.803 0.062 0.000 0.853 314 Q CB -0.443 28.320 28.738 0.043 0.000 0.907 314 Q HN 0.624 nan 8.270 nan 0.000 0.418 315 K N -0.592 119.809 120.400 0.001 0.000 2.026 315 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 315 K C 1.857 178.446 176.600 -0.019 0.000 1.048 315 K CA 1.563 57.834 56.287 -0.028 0.000 0.929 315 K CB -0.059 32.399 32.500 -0.069 0.000 0.713 315 K HN 0.202 nan 8.250 nan 0.000 0.439 316 E N 0.762 120.954 120.200 -0.013 0.000 2.072 316 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 316 E C 2.089 178.751 176.600 0.103 0.000 0.985 316 E CA 0.793 57.209 56.400 0.027 0.000 0.801 316 E CB -0.086 29.627 29.700 0.023 0.000 0.750 316 E HN 0.363 nan 8.360 nan 0.000 0.452 317 I N 1.249 121.900 120.570 0.134 0.000 2.353 317 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 317 I C 2.206 178.373 176.117 0.083 0.000 1.119 317 I CA 1.052 62.452 61.300 0.168 0.000 1.417 317 I CB -1.543 36.595 38.000 0.231 0.000 1.078 317 I HN 0.044 nan 8.210 nan 0.000 0.421 318 T N 1.630 116.205 114.554 0.034 0.000 2.699 318 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 318 T C 2.035 176.712 174.700 -0.037 0.000 1.036 318 T CA 1.762 63.850 62.100 -0.020 0.000 1.147 318 T CB -0.312 68.545 68.868 -0.018 0.000 0.862 318 T HN 0.462 nan 8.240 nan 0.000 0.446 319 A N 0.628 123.431 122.820 -0.028 0.000 1.972 319 A HA 0.053 4.372 4.320 -0.000 0.000 0.219 319 A C 2.250 179.785 177.584 -0.081 0.000 1.169 319 A CA 1.156 53.167 52.037 -0.044 0.000 0.635 319 A CB -0.613 18.367 19.000 -0.033 0.000 0.810 319 A HN 0.496 nan 8.150 nan 0.000 0.446 320 L N -1.233 119.924 121.223 -0.110 0.000 2.249 320 L HA 0.168 4.507 4.340 -0.000 0.000 0.207 320 L C 1.677 178.455 176.870 -0.153 0.000 1.090 320 L CA 0.220 54.884 54.840 -0.293 0.000 0.802 320 L CB -0.355 41.373 42.059 -0.553 0.000 0.947 320 L HN 0.394 nan 8.230 nan 0.000 0.453 321 A N 0.143 122.947 122.820 -0.027 0.000 2.296 321 A HA 0.419 4.738 4.320 -0.000 0.000 0.264 321 A C -2.191 175.340 177.584 -0.088 0.000 1.097 321 A CA -1.109 50.894 52.037 -0.057 0.000 0.811 321 A CB -0.566 18.173 19.000 -0.436 0.000 1.072 321 A HN -0.047 nan 8.150 nan 0.000 0.495 322 P HA 0.034 nan 4.420 nan 0.000 0.266 322 P C 0.902 178.145 177.300 -0.096 0.000 1.195 322 P CA 0.631 63.691 63.100 -0.067 0.000 0.768 322 P CB 0.608 32.276 31.700 -0.053 0.000 0.838 323 S N 0.782 116.447 115.700 -0.059 0.000 2.440 323 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 323 S C 1.301 175.865 174.600 -0.059 0.000 1.010 323 S CA 1.695 59.861 58.200 -0.055 0.000 0.972 323 S CB -1.360 61.819 63.200 -0.036 0.000 0.774 323 S HN 0.594 nan 8.310 nan 0.000 0.501 324 T N -1.799 112.719 114.554 -0.060 0.000 3.086 324 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 324 T C 0.302 174.963 174.700 -0.066 0.000 1.074 324 T CA -0.401 61.670 62.100 -0.049 0.000 0.988 324 T CB -0.327 68.522 68.868 -0.032 0.000 0.988 324 T HN 0.324 nan 8.240 nan 0.000 0.530 325 M N 2.814 122.345 119.600 -0.116 0.000 2.200 325 M HA 0.442 4.921 4.480 -0.000 0.000 0.355 325 M C -0.114 176.118 176.300 -0.114 0.000 1.283 325 M CA -0.905 54.302 55.300 -0.156 0.000 1.124 325 M CB 0.843 33.218 32.600 -0.375 0.000 1.625 325 M HN -0.064 nan 8.290 nan 0.000 0.463 326 K N 4.916 125.285 120.400 -0.052 0.000 2.349 326 K HA 0.367 4.687 4.320 -0.000 0.000 0.288 326 K C -1.513 175.093 176.600 0.009 0.000 1.058 326 K CA 0.090 56.368 56.287 -0.014 0.000 0.953 326 K CB 0.120 32.628 32.500 0.013 0.000 0.997 326 K HN 0.611 nan 8.250 nan 0.000 0.477 327 I N 4.206 124.785 120.570 0.015 0.000 2.433 327 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 327 I C -0.507 175.653 176.117 0.072 0.000 1.001 327 I CA -0.591 60.749 61.300 0.065 0.000 1.119 327 I CB 1.375 39.402 38.000 0.045 0.000 1.289 327 I HN 0.660 nan 8.210 nan 0.000 0.438 328 K N 6.289 126.747 120.400 0.096 0.000 2.535 328 K HA 0.602 4.921 4.320 -0.000 0.000 0.250 328 K C -1.749 174.900 176.600 0.082 0.000 0.948 328 K CA -0.526 55.806 56.287 0.075 0.000 0.796 328 K CB 1.881 34.418 32.500 0.062 0.000 1.216 328 K HN 0.361 nan 8.250 nan 0.000 0.432 329 I N 5.716 126.330 120.570 0.074 0.000 2.362 329 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 329 I C -0.419 175.735 176.117 0.061 0.000 0.994 329 I CA -0.859 60.486 61.300 0.076 0.000 1.158 329 I CB 1.056 39.107 38.000 0.086 0.000 1.315 329 I HN 0.551 nan 8.210 nan 0.000 0.451 330 I N 5.491 126.094 120.570 0.055 0.000 2.339 330 I HA 0.527 4.696 4.170 -0.000 0.000 0.290 330 I C 0.389 176.533 176.117 0.045 0.000 0.994 330 I CA -0.084 61.243 61.300 0.045 0.000 1.191 330 I CB 1.790 39.813 38.000 0.038 0.000 1.343 330 I HN 0.676 nan 8.210 nan 0.000 0.458 331 A N 7.728 130.574 122.820 0.042 0.000 2.709 331 A HA 0.723 5.043 4.320 -0.000 0.000 0.332 331 A C -2.581 175.022 177.584 0.032 0.000 1.241 331 A CA -1.378 50.684 52.037 0.041 0.000 0.782 331 A CB -0.252 18.778 19.000 0.050 0.000 1.109 331 A HN 0.400 nan 8.150 nan 0.000 0.472 332 P HA 0.180 nan 4.420 nan 0.000 0.268 332 P C -1.957 175.357 177.300 0.024 0.000 1.205 332 P CA -0.880 62.236 63.100 0.028 0.000 0.771 332 P CB 0.612 32.332 31.700 0.032 0.000 0.858 333 P HA -0.192 nan 4.420 nan 0.000 0.218 333 P C 1.075 178.388 177.300 0.021 0.000 1.148 333 P CA 1.266 64.378 63.100 0.020 0.000 0.822 333 P CB -0.212 31.502 31.700 0.024 0.000 0.784 334 E N 0.956 121.180 120.200 0.041 0.000 2.516 334 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 334 E C 1.737 178.363 176.600 0.044 0.000 1.069 334 E CA 0.068 56.511 56.400 0.071 0.000 0.876 334 E CB -0.543 29.216 29.700 0.100 0.000 0.843 334 E HN 0.320 nan 8.360 nan 0.000 0.530 335 R N 1.542 122.044 120.500 0.004 0.000 2.241 335 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 335 R C 1.974 178.236 176.300 -0.064 0.000 1.101 335 R CA 1.271 57.368 56.100 -0.006 0.000 0.995 335 R CB -0.340 29.958 30.300 -0.004 0.000 0.870 335 R HN 0.055 nan 8.270 nan 0.000 0.463 336 K N 0.138 120.431 120.400 -0.178 0.000 2.147 336 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 336 K C 0.165 176.519 176.600 -0.411 0.000 1.049 336 K CA 1.275 57.331 56.287 -0.385 0.000 0.936 336 K CB 0.106 32.219 32.500 -0.644 0.000 0.722 336 K HN 0.321 nan 8.250 nan 0.000 0.446 337 Y N -0.631 119.695 120.300 0.044 0.000 2.682 337 Y HA 0.154 4.704 4.550 -0.000 0.000 0.251 337 Y C 1.591 177.583 175.900 0.154 0.000 1.172 337 Y CA -0.326 57.829 58.100 0.092 0.000 1.186 337 Y CB 0.316 38.816 38.460 0.066 0.000 1.216 337 Y HN 0.083 nan 8.280 nan 0.000 0.540 338 S N -1.732 114.089 115.700 0.202 0.000 2.402 338 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 338 S C 1.898 176.596 174.600 0.164 0.000 1.021 338 S CA 1.257 59.558 58.200 0.168 0.000 0.974 338 S CB -0.890 62.370 63.200 0.100 0.000 0.800 338 S HN 0.183 nan 8.310 nan 0.000 0.484 339 V N 0.440 120.451 119.914 0.161 0.000 2.287 339 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 339 V C 2.172 178.341 176.094 0.124 0.000 1.053 339 V CA 2.117 64.493 62.300 0.127 0.000 1.027 339 V CB -1.026 30.868 31.823 0.120 0.000 0.646 339 V HN 0.744 nan 8.190 nan 0.000 0.447 340 W N 0.364 121.704 121.300 0.067 0.000 2.379 340 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 340 W C 2.242 178.778 176.519 0.028 0.000 1.200 340 W CA 1.683 59.050 57.345 0.037 0.000 1.297 340 W CB -0.186 29.293 29.460 0.032 0.000 1.140 340 W HN 0.172 nan 8.180 nan 0.000 0.507 341 I N 0.614 121.375 120.570 0.320 0.000 2.286 341 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 341 I C 2.660 178.753 176.117 -0.040 0.000 1.115 341 I CA 1.563 62.965 61.300 0.171 0.000 1.392 341 I CB -1.251 36.907 38.000 0.263 0.000 1.065 341 I HN 0.180 nan 8.210 nan 0.000 0.418 342 G N 0.546 109.348 108.800 0.002 0.000 2.440 342 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 342 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 342 G C 1.730 176.561 174.900 -0.115 0.000 1.154 342 G CA 0.895 46.012 45.100 0.028 0.000 0.767 342 G HN 0.501 nan 8.290 nan 0.000 0.552 343 G N 0.251 108.889 108.800 -0.270 0.000 2.418 343 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 343 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 343 G C 2.089 176.682 174.900 -0.512 0.000 1.158 343 G CA 1.590 46.436 45.100 -0.422 0.000 0.771 343 G HN 0.503 nan 8.290 nan 0.000 0.545 344 S N 0.165 115.472 115.700 -0.655 0.000 2.359 344 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 344 S C 2.416 176.864 174.600 -0.253 0.000 1.035 344 S CA 1.233 59.113 58.200 -0.533 0.000 1.018 344 S CB -0.296 62.522 63.200 -0.637 0.000 0.876 344 S HN 0.370 nan 8.310 nan 0.000 0.448 345 I N 0.927 121.397 120.570 -0.168 0.000 2.142 345 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 345 I C 2.397 178.455 176.117 -0.099 0.000 1.078 345 I CA 1.170 62.430 61.300 -0.066 0.000 1.343 345 I CB -0.429 37.575 38.000 0.007 0.000 1.046 345 I HN 0.337 nan 8.210 nan 0.000 0.405 346 L N 1.355 122.470 121.223 -0.181 0.000 2.012 346 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 346 L C 2.430 178.843 176.870 -0.762 0.000 1.073 346 L CA 2.271 56.845 54.840 -0.443 0.000 0.748 346 L CB -0.754 40.875 42.059 -0.718 0.000 0.891 346 L HN 0.200 nan 8.230 nan 0.000 0.431 347 A N -1.991 120.386 122.820 -0.738 0.000 2.172 347 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 347 A C 2.196 179.732 177.584 -0.079 0.000 1.154 347 A CA 1.403 53.111 52.037 -0.548 0.000 0.701 347 A CB -0.569 18.283 19.000 -0.247 0.000 0.789 347 A HN 0.533 nan 8.150 nan 0.000 0.465 348 S N -0.519 115.132 115.700 -0.081 0.000 2.548 348 S HA 0.270 4.739 4.470 -0.000 0.000 0.215 348 S C 0.504 175.132 174.600 0.045 0.000 0.976 348 S CA -0.233 57.983 58.200 0.026 0.000 0.908 348 S CB -0.173 63.034 63.200 0.011 0.000 0.781 348 S HN 0.474 nan 8.310 nan 0.000 0.519 349 L N 1.395 122.631 121.223 0.021 0.000 2.371 349 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 349 L C 1.478 178.408 176.870 0.101 0.000 1.124 349 L CA -0.432 54.441 54.840 0.055 0.000 0.816 349 L CB 0.800 42.889 42.059 0.051 0.000 1.129 349 L HN 0.080 nan 8.230 nan 0.000 0.448 350 S N 0.849 116.598 115.700 0.081 0.000 2.369 350 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 350 S C 1.779 176.426 174.600 0.078 0.000 1.043 350 S CA 2.317 60.565 58.200 0.079 0.000 1.074 350 S CB -0.294 62.939 63.200 0.055 0.000 0.962 350 S HN 0.938 nan 8.310 nan 0.000 0.433 351 T N -0.765 113.828 114.554 0.065 0.000 3.072 351 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 351 T C 1.331 176.040 174.700 0.015 0.000 1.127 351 T CA 0.537 62.660 62.100 0.038 0.000 1.107 351 T CB -0.426 68.463 68.868 0.036 0.000 0.910 351 T HN 0.313 nan 8.240 nan 0.000 0.513 352 F N 2.018 121.888 119.950 -0.132 0.000 2.456 352 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 352 F C 2.244 177.861 175.800 -0.305 0.000 1.104 352 F CA 0.398 58.218 58.000 -0.300 0.000 1.435 352 F CB -0.160 38.588 39.000 -0.420 0.000 1.078 352 F HN -0.014 nan 8.300 nan 0.000 0.546 353 Q N 0.200 120.002 119.800 0.003 0.000 2.170 353 Q HA -0.268 4.072 4.340 -0.000 0.000 0.203 353 Q C 2.115 178.160 176.000 0.075 0.000 0.976 353 Q CA 1.423 57.336 55.803 0.183 0.000 0.858 353 Q CB -0.875 27.992 28.738 0.216 0.000 0.907 353 Q HN 0.568 nan 8.270 nan 0.000 0.433 354 Q N -0.530 119.232 119.800 -0.063 0.000 2.226 354 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 354 Q C 1.553 177.445 176.000 -0.179 0.000 0.975 354 Q CA 1.006 56.759 55.803 -0.083 0.000 0.866 354 Q CB 0.185 28.877 28.738 -0.078 0.000 0.915 354 Q HN 0.331 nan 8.270 nan 0.000 0.440 355 M N -1.342 117.963 119.600 -0.493 0.000 2.510 355 M HA 0.038 4.518 4.480 -0.000 0.000 0.256 355 M C -0.227 175.775 176.300 -0.496 0.000 1.132 355 M CA 0.041 54.977 55.300 -0.606 0.000 1.105 355 M CB -0.155 31.705 32.600 -1.233 0.000 1.375 355 M HN 0.102 nan 8.290 nan 0.000 0.477 356 W N 2.054 123.089 121.300 -0.441 0.000 2.293 356 W HA 0.066 4.726 4.660 -0.000 0.000 0.342 356 W C 0.141 176.683 176.519 0.038 0.000 1.274 356 W CA -0.387 56.890 57.345 -0.114 0.000 1.290 356 W CB 0.027 29.452 29.460 -0.058 0.000 1.176 356 W HN 0.017 nan 8.180 nan 0.000 0.570 357 I N 3.489 124.311 120.570 0.420 0.000 2.352 357 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 357 I C 0.983 177.345 176.117 0.408 0.000 1.036 357 I CA -0.306 61.197 61.300 0.338 0.000 1.336 357 I CB 0.337 38.548 38.000 0.352 0.000 1.407 357 I HN 0.357 nan 8.210 nan 0.000 0.497 358 T N 1.730 116.436 114.554 0.254 0.000 2.874 358 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 358 T C 0.965 175.713 174.700 0.082 0.000 0.994 358 T CA -0.784 61.435 62.100 0.199 0.000 1.015 358 T CB 1.656 70.582 68.868 0.096 0.000 1.028 358 T HN 0.603 nan 8.240 nan 0.000 0.523 359 K N 0.471 120.922 120.400 0.085 0.000 2.063 359 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 359 K C 2.352 178.863 176.600 -0.149 0.000 1.048 359 K CA 1.852 58.036 56.287 -0.171 0.000 0.928 359 K CB -0.507 32.019 32.500 0.043 0.000 0.713 359 K HN 0.666 nan 8.250 nan 0.000 0.442 360 Q N 1.112 120.878 119.800 -0.057 0.000 2.084 360 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 360 Q C 1.589 177.547 176.000 -0.070 0.000 0.978 360 Q CA 2.115 57.888 55.803 -0.051 0.000 0.844 360 Q CB -0.151 28.572 28.738 -0.024 0.000 0.898 360 Q HN 0.543 nan 8.270 nan 0.000 0.426 361 E N -1.099 119.069 120.200 -0.054 0.000 2.058 361 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 361 E C 1.779 178.316 176.600 -0.104 0.000 0.997 361 E CA 1.361 57.730 56.400 -0.051 0.000 0.801 361 E CB -0.387 29.317 29.700 0.007 0.000 0.746 361 E HN 0.487 nan 8.360 nan 0.000 0.450 362 Y N 2.208 122.307 120.300 -0.336 0.000 2.145 362 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 362 Y C 1.750 177.471 175.900 -0.298 0.000 1.145 362 Y CA 1.893 59.727 58.100 -0.444 0.000 1.148 362 Y CB -0.115 37.682 38.460 -1.106 0.000 0.981 362 Y HN -0.038 nan 8.280 nan 0.000 0.507 363 D N 0.227 120.474 120.400 -0.255 0.000 2.149 363 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 363 D C 1.962 178.126 176.300 -0.227 0.000 0.990 363 D CA 1.867 55.729 54.000 -0.230 0.000 0.839 363 D CB -0.236 40.503 40.800 -0.101 0.000 0.948 363 D HN 0.605 nan 8.370 nan 0.000 0.460 364 E N -0.085 120.009 120.200 -0.177 0.000 2.072 364 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 364 E C 1.830 178.336 176.600 -0.157 0.000 0.982 364 E CA 1.014 57.333 56.400 -0.136 0.000 0.803 364 E CB 0.113 29.759 29.700 -0.089 0.000 0.755 364 E HN 0.213 nan 8.360 nan 0.000 0.453 365 A N 0.346 123.049 122.820 -0.194 0.000 2.108 365 A HA 0.444 4.764 4.320 -0.000 0.000 0.206 365 A C 1.077 178.529 177.584 -0.220 0.000 1.212 365 A CA 0.783 52.723 52.037 -0.162 0.000 0.843 365 A CB 0.280 19.217 19.000 -0.106 0.000 0.902 365 A HN 0.298 nan 8.150 nan 0.000 0.477 366 G N -0.828 107.725 108.800 -0.411 0.000 2.728 366 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.294 366 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.294 366 G C -1.778 172.951 174.900 -0.284 0.000 1.342 366 G CA -0.222 44.565 45.100 -0.522 0.000 0.866 366 G HN 0.060 nan 8.290 nan 0.000 0.534 367 P HA -0.048 nan 4.420 nan 0.000 0.219 367 P C 2.076 179.360 177.300 -0.026 0.000 1.146 367 P CA 2.328 65.515 63.100 0.146 0.000 0.808 367 P CB -0.181 31.615 31.700 0.160 0.000 0.779 368 S N -1.191 114.482 115.700 -0.045 0.000 2.507 368 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 368 S C 1.812 176.343 174.600 -0.114 0.000 0.988 368 S CA 0.305 58.470 58.200 -0.059 0.000 0.944 368 S CB -1.439 61.827 63.200 0.111 0.000 0.762 368 S HN -0.025 nan 8.310 nan 0.000 0.526 369 I N 1.647 122.172 120.570 -0.074 0.000 2.423 369 I HA -0.081 4.089 4.170 -0.000 0.000 0.254 369 I C 2.259 178.336 176.117 -0.067 0.000 1.151 369 I CA 0.638 61.917 61.300 -0.036 0.000 1.421 369 I CB -0.459 37.539 38.000 -0.005 0.000 1.079 369 I HN 0.279 nan 8.210 nan 0.000 0.431 370 V N 0.398 120.210 119.914 -0.170 0.000 2.594 370 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 370 V C 2.180 178.152 176.094 -0.204 0.000 1.069 370 V CA 2.307 64.483 62.300 -0.208 0.000 1.082 370 V CB -0.841 30.847 31.823 -0.225 0.000 0.680 370 V HN 0.637 nan 8.190 nan 0.000 0.469 371 H N -0.490 118.586 119.070 0.010 0.000 2.495 371 H HA 0.126 4.681 4.556 -0.000 0.000 0.287 371 H C 1.277 176.631 175.328 0.043 0.000 1.033 371 H CA 0.350 56.411 56.048 0.022 0.000 1.307 371 H CB 0.014 29.798 29.762 0.037 0.000 1.401 371 H HN 0.203 nan 8.280 nan 0.000 0.555 372 R N 2.939 123.517 120.500 0.130 0.000 4.556 372 R HA 0.047 4.387 4.340 -0.000 0.000 0.197 372 R C -0.192 176.178 176.300 0.117 0.000 1.791 372 R CA 0.056 56.228 56.100 0.121 0.000 1.526 372 R CB -0.287 30.064 30.300 0.085 0.000 1.410 372 R HN 0.542 nan 8.270 nan 0.000 0.826 373 K N -0.614 119.873 120.400 0.145 0.000 2.177 373 K HA 0.571 4.891 4.320 -0.000 0.000 0.238 373 K C -0.308 176.503 176.600 0.352 0.000 1.015 373 K CA -0.707 55.665 56.287 0.142 0.000 0.922 373 K CB 1.481 33.911 32.500 -0.117 0.000 1.127 373 K HN 0.026 nan 8.250 nan 0.000 0.469 374 C N 1.462 121.088 119.300 0.544 0.000 3.086 374 C HA 0.236 4.696 4.460 -0.000 0.000 0.377 374 C C -1.409 173.879 174.990 0.497 0.000 1.083 374 C CA -0.959 58.241 59.018 0.304 0.000 1.337 374 C CB -0.870 26.982 27.740 0.186 0.000 1.694 374 C HN 0.721 nan 8.230 nan 0.000 0.477 375 F N 0.000 119.953 119.950 0.004 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 375 F CB 0.000 38.957 39.000 -0.071 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574