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_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGVM 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 0.000 174.716 174.700 0.026 0.000 1.109 5 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 5 T CB 0.000 68.815 68.868 -0.089 0.000 0.612 6 T N 2.983 117.604 114.554 0.112 0.000 2.806 6 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 6 T C 0.668 175.533 174.700 0.274 0.000 0.966 6 T CA -0.478 61.746 62.100 0.208 0.000 1.060 6 T CB 1.189 70.209 68.868 0.253 0.000 0.927 6 T HN 0.837 nan 8.240 nan 0.000 0.485 7 A N 3.688 126.628 122.820 0.200 0.000 2.322 7 A HA 0.694 5.014 4.320 -0.000 0.000 0.269 7 A C -0.076 177.610 177.584 0.171 0.000 1.094 7 A CA -0.634 51.496 52.037 0.155 0.000 0.807 7 A CB 0.171 19.331 19.000 0.266 0.000 1.047 7 A HN 0.844 nan 8.150 nan 0.000 0.487 8 L N 1.262 122.537 121.223 0.086 0.000 2.334 8 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 8 L C -0.795 176.093 176.870 0.029 0.000 1.036 8 L CA -0.916 53.922 54.840 -0.003 0.000 0.807 8 L CB 1.628 43.652 42.059 -0.059 0.000 1.231 8 L HN 0.374 nan 8.230 nan 0.000 0.438 9 V N 1.220 121.124 119.914 -0.018 0.000 2.407 9 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 9 V C -0.680 175.462 176.094 0.079 0.000 1.018 9 V CA -0.509 61.730 62.300 -0.101 0.000 0.842 9 V CB 1.802 33.270 31.823 -0.591 0.000 0.996 9 V HN 0.869 nan 8.190 nan 0.000 0.426 10 C N 4.329 123.653 119.300 0.040 0.000 2.322 10 C HA 0.612 5.072 4.460 -0.000 0.000 0.324 10 C C -0.504 174.547 174.990 0.102 0.000 1.249 10 C CA -0.455 58.617 59.018 0.091 0.000 1.453 10 C CB 0.439 28.194 27.740 0.025 0.000 2.145 10 C HN 0.964 nan 8.230 nan 0.000 0.466 11 D N 4.563 125.060 120.400 0.161 0.000 2.454 11 D HA 0.244 4.883 4.640 -0.000 0.000 0.225 11 D C -0.322 176.012 176.300 0.056 0.000 1.081 11 D CA 0.044 54.118 54.000 0.123 0.000 0.864 11 D CB 0.403 41.321 40.800 0.197 0.000 1.040 11 D HN 0.561 nan 8.370 nan 0.000 0.517 12 N N 2.869 121.601 118.700 0.054 0.000 2.406 12 N HA 0.372 5.112 4.740 -0.000 0.000 0.251 12 N C 0.251 175.749 175.510 -0.021 0.000 1.069 12 N CA -0.178 52.864 53.050 -0.014 0.000 0.947 12 N CB 1.715 40.209 38.487 0.010 0.000 1.111 12 N HN 0.466 nan 8.380 nan 0.000 0.497 13 G N 0.309 109.081 108.800 -0.047 0.000 2.552 13 G HA2 0.228 4.188 3.960 -0.000 0.000 0.318 13 G HA3 0.228 4.188 3.960 -0.000 0.000 0.318 13 G C 0.707 175.590 174.900 -0.029 0.000 1.240 13 G CA -0.436 44.652 45.100 -0.019 0.000 1.002 13 G HN 0.392 nan 8.290 nan 0.000 0.493 14 S N -0.462 115.234 115.700 -0.007 0.000 2.382 14 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 14 S C 2.256 176.896 174.600 0.066 0.000 1.027 14 S CA 1.507 59.708 58.200 0.002 0.000 0.991 14 S CB -0.173 63.009 63.200 -0.030 0.000 0.823 14 S HN 0.789 nan 8.310 nan 0.000 0.469 15 G N 0.172 108.999 108.800 0.044 0.000 2.559 15 G HA2 0.407 4.367 3.960 -0.000 0.000 0.209 15 G HA3 0.407 4.367 3.960 -0.000 0.000 0.209 15 G C 0.241 175.170 174.900 0.049 0.000 1.151 15 G CA -0.110 45.049 45.100 0.097 0.000 0.824 15 G HN 0.331 nan 8.290 nan 0.000 0.543 16 L N 1.078 122.283 121.223 -0.030 0.000 2.408 16 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 16 L C -0.839 175.883 176.870 -0.246 0.000 0.986 16 L CA -1.059 53.700 54.840 -0.134 0.000 0.820 16 L CB 2.936 44.954 42.059 -0.070 0.000 1.303 16 L HN -0.222 nan 8.230 nan 0.000 0.411 17 V N 2.366 121.967 119.914 -0.522 0.000 2.498 17 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 17 V C -0.167 175.589 176.094 -0.563 0.000 1.048 17 V CA -0.487 61.437 62.300 -0.628 0.000 0.967 17 V CB 1.208 32.324 31.823 -1.178 0.000 0.988 17 V HN 0.570 nan 8.190 nan 0.000 0.473 18 K N 3.961 124.160 120.400 -0.336 0.000 2.339 18 K HA 0.799 5.119 4.320 -0.000 0.000 0.264 18 K C -0.415 176.075 176.600 -0.184 0.000 0.986 18 K CA 0.044 56.104 56.287 -0.378 0.000 0.866 18 K CB 1.872 34.150 32.500 -0.371 0.000 1.103 18 K HN 0.866 nan 8.250 nan 0.000 0.441 19 A N 1.595 124.260 122.820 -0.258 0.000 2.498 19 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 19 A C -0.266 177.231 177.584 -0.146 0.000 1.075 19 A CA -0.135 51.878 52.037 -0.039 0.000 0.714 19 A CB 1.717 20.688 19.000 -0.049 0.000 1.299 19 A HN 0.702 nan 8.150 nan 0.000 0.407 20 G N -0.516 108.309 108.800 0.041 0.000 2.392 20 G HA2 0.512 4.472 3.960 -0.000 0.000 0.260 20 G HA3 0.512 4.472 3.960 -0.000 0.000 0.260 20 G C -1.859 172.922 174.900 -0.197 0.000 1.226 20 G CA -0.559 44.435 45.100 -0.177 0.000 0.913 20 G HN 0.675 nan 8.290 nan 0.000 0.483 21 F N 1.554 121.747 119.950 0.405 0.000 2.467 21 F HA 0.719 5.246 4.527 -0.000 0.000 0.336 21 F C 0.861 176.806 175.800 0.241 0.000 1.123 21 F CA -0.345 57.793 58.000 0.230 0.000 0.964 21 F CB 2.079 41.159 39.000 0.132 0.000 1.136 21 F HN 0.677 nan 8.300 nan 0.000 0.447 22 A N 1.949 124.915 122.820 0.244 0.000 2.540 22 A HA 0.453 4.773 4.320 -0.000 0.000 0.239 22 A C 1.233 178.912 177.584 0.159 0.000 1.061 22 A CA 0.923 53.019 52.037 0.099 0.000 0.758 22 A CB -0.575 18.475 19.000 0.084 0.000 0.991 22 A HN 1.604 nan 8.150 nan 0.000 0.502 23 G N 1.989 110.857 108.800 0.114 0.000 2.284 23 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.216 23 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.216 23 G C -0.006 174.995 174.900 0.168 0.000 1.009 23 G CA 0.247 45.421 45.100 0.124 0.000 0.625 23 G HN 0.781 nan 8.290 nan 0.000 0.501 24 D N 1.147 121.713 120.400 0.277 0.000 2.344 24 D HA 0.441 5.081 4.640 -0.000 0.000 0.244 24 D C 1.153 177.664 176.300 0.352 0.000 1.134 24 D CA 0.318 54.499 54.000 0.301 0.000 0.930 24 D CB 0.945 41.961 40.800 0.360 0.000 1.175 24 D HN 0.344 nan 8.370 nan 0.000 0.437 25 D N -0.866 119.679 120.400 0.241 0.000 2.340 25 D HA 0.224 4.864 4.640 -0.000 0.000 0.220 25 D C -0.251 176.190 176.300 0.235 0.000 1.039 25 D CA -0.274 53.862 54.000 0.227 0.000 0.866 25 D CB 0.182 41.060 40.800 0.130 0.000 0.913 25 D HN 0.296 nan 8.370 nan 0.000 0.523 26 A N 0.345 123.240 122.820 0.125 0.000 2.605 26 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 26 A C -2.980 174.095 177.584 -0.848 0.000 1.062 26 A CA -1.393 50.532 52.037 -0.187 0.000 0.682 26 A CB 1.275 20.231 19.000 -0.074 0.000 1.278 26 A HN -0.052 nan 8.150 nan 0.000 0.410 27 P HA 0.182 nan 4.420 nan 0.000 0.268 27 P C 0.249 177.142 177.300 -0.679 0.000 1.204 27 P CA 0.055 62.212 63.100 -1.570 0.000 0.768 27 P CB 1.078 31.828 31.700 -1.585 0.000 0.842 28 R N 2.487 122.737 120.500 -0.417 0.000 2.115 28 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 28 R C 0.612 176.830 176.300 -0.136 0.000 1.100 28 R CA 1.065 57.074 56.100 -0.152 0.000 0.980 28 R CB -0.026 30.300 30.300 0.044 0.000 0.875 28 R HN 0.627 nan 8.270 nan 0.000 0.445 29 A N 0.313 123.029 122.820 -0.173 0.000 2.330 29 A HA 0.574 4.893 4.320 -0.000 0.000 0.313 29 A C -1.284 176.243 177.584 -0.096 0.000 1.124 29 A CA -0.573 51.446 52.037 -0.030 0.000 0.774 29 A CB 1.724 20.782 19.000 0.095 0.000 1.198 29 A HN 0.021 nan 8.150 nan 0.000 0.465 30 V N 3.645 123.536 119.914 -0.039 0.000 2.482 30 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 30 V C -0.922 175.203 176.094 0.052 0.000 1.026 30 V CA -0.358 61.841 62.300 -0.168 0.000 0.856 30 V CB 0.561 32.216 31.823 -0.280 0.000 1.001 30 V HN 0.948 nan 8.190 nan 0.000 0.424 31 F N 3.591 123.498 119.950 -0.072 0.000 2.686 31 F HA 0.891 5.418 4.527 -0.000 0.000 0.311 31 F C -3.238 172.542 175.800 -0.033 0.000 1.128 31 F CA -3.170 54.810 58.000 -0.033 0.000 0.946 31 F CB 1.417 40.414 39.000 -0.005 0.000 1.336 31 F HN 0.212 nan 8.300 nan 0.000 0.457 32 P HA 0.073 nan 4.420 nan 0.000 0.267 32 P C -0.301 176.998 177.300 -0.000 0.000 1.205 32 P CA 0.025 63.151 63.100 0.044 0.000 0.765 32 P CB 1.115 32.846 31.700 0.051 0.000 0.828 33 S N 3.892 119.542 115.700 -0.083 0.000 4.183 33 S HA 0.305 4.775 4.470 -0.000 0.000 0.195 33 S C -0.188 174.292 174.600 -0.201 0.000 1.421 33 S CA -0.340 57.789 58.200 -0.119 0.000 0.920 33 S CB -1.639 61.498 63.200 -0.105 0.000 1.525 33 S HN 0.224 nan 8.310 nan 0.000 0.447 34 I N 2.473 122.903 120.570 -0.234 0.000 2.582 34 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 34 I C -0.918 175.067 176.117 -0.221 0.000 1.066 34 I CA -0.956 60.108 61.300 -0.393 0.000 1.053 34 I CB 2.457 40.185 38.000 -0.453 0.000 1.241 34 I HN 0.013 nan 8.210 nan 0.000 0.421 35 V N 3.909 123.699 119.914 -0.206 0.000 2.487 35 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 35 V C 0.280 176.321 176.094 -0.089 0.000 1.028 35 V CA -0.504 61.723 62.300 -0.122 0.000 0.860 35 V CB 1.761 33.524 31.823 -0.101 0.000 0.991 35 V HN 0.890 nan 8.190 nan 0.000 0.427 36 G N 4.212 112.998 108.800 -0.023 0.000 2.379 36 G HA2 0.756 4.716 3.960 -0.000 0.000 0.327 36 G HA3 0.756 4.716 3.960 -0.000 0.000 0.327 36 G C -0.729 174.225 174.900 0.092 0.000 1.145 36 G CA -0.695 44.418 45.100 0.021 0.000 0.905 36 G HN 0.634 nan 8.290 nan 0.000 0.466 37 R N 2.096 122.628 120.500 0.053 0.000 2.744 37 R HA 0.386 4.726 4.340 -0.000 0.000 0.279 37 R C -2.824 173.502 176.300 0.044 0.000 0.977 37 R CA -1.843 54.295 56.100 0.064 0.000 0.906 37 R CB 2.578 32.890 30.300 0.020 0.000 1.197 37 R HN 0.297 nan 8.270 nan 0.000 0.463 38 P HA -0.050 nan 4.420 nan 0.000 0.262 38 P C -0.572 176.710 177.300 -0.030 0.000 1.182 38 P CA 0.145 63.259 63.100 0.024 0.000 0.761 38 P CB 0.441 32.172 31.700 0.051 0.000 0.795 39 R N 3.460 123.895 120.500 -0.108 0.000 2.481 39 R HA -0.142 4.197 4.340 -0.000 0.000 0.291 39 R C 0.565 176.738 176.300 -0.211 0.000 0.934 39 R CA 0.833 56.761 56.100 -0.287 0.000 1.116 39 R CB -0.452 29.571 30.300 -0.461 0.000 0.895 39 R HN 0.719 nan 8.270 nan 0.000 0.410 40 H N -1.176 117.903 119.070 0.016 0.000 3.642 40 H HA -0.227 4.329 4.556 -0.000 0.000 0.185 40 H C -0.023 175.314 175.328 0.015 0.000 0.992 40 H CA 1.008 57.065 56.048 0.014 0.000 1.216 40 H CB -1.262 28.508 29.762 0.013 0.000 1.055 40 H HN 0.705 nan 8.280 nan 0.000 0.351 41 Q N 0.789 120.647 119.800 0.098 0.000 2.269 41 Q HA 0.238 4.578 4.340 -0.000 0.000 0.300 41 Q C 1.440 177.476 176.000 0.060 0.000 1.070 41 Q CA 1.650 57.492 55.803 0.064 0.000 0.957 41 Q CB 0.179 28.940 28.738 0.038 0.000 1.131 41 Q HN 0.608 nan 8.270 nan 0.000 0.377 42 G N 2.138 110.968 108.800 0.050 0.000 2.349 42 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.213 42 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.213 42 G C 0.400 175.325 174.900 0.041 0.000 1.044 42 G CA 0.098 45.223 45.100 0.042 0.000 0.633 42 G HN 0.600 nan 8.290 nan 0.000 0.506 43 V N 2.148 122.094 119.914 0.053 0.000 3.633 43 V HA 0.495 4.615 4.120 -0.000 0.000 0.283 43 V C 1.246 177.353 176.094 0.021 0.000 1.305 43 V CA 1.023 63.343 62.300 0.033 0.000 1.153 43 V CB -0.275 31.564 31.823 0.026 0.000 0.950 43 V HN 0.467 nan 8.190 nan 0.000 0.432 51 D N 1.558 121.929 120.400 -0.049 0.000 2.414 51 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 51 D C 0.254 176.456 176.300 -0.163 0.000 1.129 51 D CA 0.675 54.601 54.000 -0.123 0.000 0.885 51 D CB 1.407 42.184 40.800 -0.038 0.000 1.198 51 D HN 0.394 nan 8.370 nan 0.000 0.437 52 S N 0.436 115.916 115.700 -0.367 0.000 2.579 52 S HA 0.725 5.195 4.470 -0.000 0.000 0.272 52 S C -1.460 172.767 174.600 -0.622 0.000 1.141 52 S CA -0.917 57.102 58.200 -0.302 0.000 0.843 52 S CB 1.217 64.328 63.200 -0.148 0.000 1.122 52 S HN 0.362 nan 8.310 nan 0.000 0.468 53 Y N -0.663 119.597 120.300 -0.068 0.000 2.534 53 Y HA 0.711 5.261 4.550 -0.000 0.000 0.345 53 Y C -0.662 175.149 175.900 -0.150 0.000 1.031 53 Y CA -1.018 57.026 58.100 -0.093 0.000 1.022 53 Y CB 2.273 40.685 38.460 -0.080 0.000 1.292 53 Y HN 0.670 nan 8.280 nan 0.000 0.459 54 V N 1.957 121.807 119.914 -0.106 0.000 2.656 54 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 54 V C 0.467 176.374 176.094 -0.311 0.000 1.051 54 V CA -0.029 62.098 62.300 -0.288 0.000 0.893 54 V CB 1.129 32.619 31.823 -0.555 0.000 0.999 54 V HN 1.120 nan 8.190 nan 0.000 0.426 55 G N 4.046 112.756 108.800 -0.150 0.000 2.561 55 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.289 55 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.289 55 G C 0.615 175.501 174.900 -0.024 0.000 1.169 55 G CA 0.615 45.707 45.100 -0.014 0.000 0.980 55 G HN 0.631 nan 8.290 nan 0.000 0.550 56 D N 0.672 121.073 120.400 0.002 0.000 2.178 56 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 56 D C 2.089 178.377 176.300 -0.021 0.000 0.980 56 D CA 1.535 55.538 54.000 0.006 0.000 0.842 56 D CB -0.105 40.711 40.800 0.026 0.000 0.948 56 D HN 0.640 nan 8.370 nan 0.000 0.472 57 E N 0.712 120.892 120.200 -0.033 0.000 2.072 57 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 57 E C 2.085 178.648 176.600 -0.063 0.000 0.982 57 E CA 0.825 57.211 56.400 -0.024 0.000 0.803 57 E CB 0.073 29.799 29.700 0.042 0.000 0.755 57 E HN 0.129 nan 8.360 nan 0.000 0.453 58 A N 1.043 123.839 122.820 -0.040 0.000 1.908 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 58 A C 2.162 179.692 177.584 -0.090 0.000 1.181 58 A CA 1.435 53.439 52.037 -0.056 0.000 0.627 58 A CB -0.506 18.475 19.000 -0.032 0.000 0.818 58 A HN 0.285 nan 8.150 nan 0.000 0.445 59 Q N 0.142 119.901 119.800 -0.068 0.000 2.002 59 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 59 Q C 2.511 178.478 176.000 -0.056 0.000 0.988 59 Q CA 2.095 57.867 55.803 -0.052 0.000 0.843 59 Q CB -0.607 28.116 28.738 -0.025 0.000 0.908 59 Q HN 0.726 nan 8.270 nan 0.000 0.420 60 S N 1.306 116.973 115.700 -0.055 0.000 2.400 60 S HA -0.103 4.367 4.470 -0.000 0.000 0.232 60 S C 1.456 175.999 174.600 -0.095 0.000 1.025 60 S CA 1.132 59.297 58.200 -0.059 0.000 0.993 60 S CB -0.113 63.060 63.200 -0.046 0.000 0.808 60 S HN 0.297 nan 8.310 nan 0.000 0.478 61 K N 1.375 121.684 120.400 -0.153 0.000 2.469 61 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 61 K C 1.744 178.237 176.600 -0.178 0.000 1.028 61 K CA -0.181 55.975 56.287 -0.218 0.000 1.170 61 K CB 0.065 32.301 32.500 -0.439 0.000 0.874 61 K HN 0.468 nan 8.250 nan 0.000 0.507 62 R N 0.268 120.698 120.500 -0.117 0.000 2.211 62 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 62 R C 1.851 178.106 176.300 -0.076 0.000 1.144 62 R CA 1.549 57.597 56.100 -0.087 0.000 0.992 62 R CB -0.890 29.377 30.300 -0.055 0.000 0.869 62 R HN 0.122 nan 8.270 nan 0.000 0.462 63 G N 2.360 111.115 108.800 -0.076 0.000 2.469 63 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 63 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 63 G C 1.233 176.098 174.900 -0.058 0.000 1.136 63 G CA 1.308 46.373 45.100 -0.058 0.000 0.759 63 G HN 0.545 nan 8.290 nan 0.000 0.562 64 I N -1.660 118.867 120.570 -0.072 0.000 3.947 64 I HA 0.480 4.649 4.170 -0.000 0.000 0.327 64 I C -0.105 175.969 176.117 -0.071 0.000 1.519 64 I CA -1.229 60.031 61.300 -0.066 0.000 1.122 64 I CB -0.004 37.965 38.000 -0.051 0.000 1.146 64 I HN -0.142 nan 8.210 nan 0.000 0.442 65 L N 0.968 122.147 121.223 -0.074 0.000 2.325 65 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 65 L C 0.091 176.927 176.870 -0.057 0.000 1.054 65 L CA -0.493 54.313 54.840 -0.055 0.000 0.804 65 L CB 1.509 43.536 42.059 -0.054 0.000 1.200 65 L HN 0.045 nan 8.230 nan 0.000 0.436 66 T N 4.204 118.727 114.554 -0.051 0.000 2.729 66 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 66 T C 0.050 174.727 174.700 -0.038 0.000 0.928 66 T CA -0.318 61.756 62.100 -0.044 0.000 1.045 66 T CB 0.213 69.054 68.868 -0.044 0.000 0.902 66 T HN 0.255 nan 8.240 nan 0.000 0.500 67 L N 4.182 125.379 121.223 -0.043 0.000 2.307 67 L HA 0.565 4.905 4.340 -0.000 0.000 0.282 67 L C 0.456 177.281 176.870 -0.075 0.000 1.051 67 L CA -0.672 54.119 54.840 -0.081 0.000 0.804 67 L CB 0.952 42.954 42.059 -0.096 0.000 1.197 67 L HN 0.428 nan 8.230 nan 0.000 0.431 68 K N 2.468 122.787 120.400 -0.135 0.000 2.426 68 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 68 K C -1.681 174.785 176.600 -0.224 0.000 0.941 68 K CA -0.863 55.375 56.287 -0.081 0.000 0.808 68 K CB 2.488 34.965 32.500 -0.037 0.000 1.265 68 K HN 0.234 nan 8.250 nan 0.000 0.432 69 Y N 1.677 121.942 120.300 -0.059 0.000 2.434 69 Y HA 0.180 4.730 4.550 -0.000 0.000 0.341 69 Y C -1.596 174.237 175.900 -0.112 0.000 0.965 69 Y CA -2.036 56.016 58.100 -0.080 0.000 1.205 69 Y CB 0.881 39.301 38.460 -0.067 0.000 1.121 69 Y HN 0.484 nan 8.280 nan 0.000 0.507 70 P HA -0.044 nan 4.420 nan 0.000 0.226 70 P C -0.198 176.984 177.300 -0.197 0.000 1.153 70 P CA 1.281 64.284 63.100 -0.162 0.000 0.777 70 P CB 0.587 32.135 31.700 -0.254 0.000 0.794 71 I N -0.280 120.218 120.570 -0.120 0.000 2.406 71 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 71 I C 0.558 176.647 176.117 -0.046 0.000 0.999 71 I CA -0.615 60.614 61.300 -0.117 0.000 1.124 71 I CB 2.095 40.025 38.000 -0.117 0.000 1.289 71 I HN -0.197 nan 8.210 nan 0.000 0.441 75 I N 2.636 123.205 120.570 -0.001 0.000 2.359 75 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 75 I C 0.386 176.443 176.117 -0.101 0.000 0.987 75 I CA -1.554 59.738 61.300 -0.013 0.000 1.225 75 I CB 1.202 39.215 38.000 0.021 0.000 1.366 75 I HN -0.018 nan 8.210 nan 0.000 0.466 76 I N 5.943 126.398 120.570 -0.192 0.000 2.587 76 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 76 I C 1.340 177.172 176.117 -0.476 0.000 1.134 76 I CA 0.432 61.444 61.300 -0.480 0.000 1.410 76 I CB 0.458 37.899 38.000 -0.933 0.000 1.392 76 I HN 0.741 nan 8.210 nan 0.000 0.545 77 T N 0.559 114.875 114.554 -0.398 0.000 2.975 77 T HA 0.117 4.467 4.350 -0.000 0.000 0.261 77 T C 0.537 175.092 174.700 -0.241 0.000 0.984 77 T CA -0.280 61.680 62.100 -0.233 0.000 0.911 77 T CB 0.125 68.944 68.868 -0.083 0.000 1.127 77 T HN 0.479 nan 8.240 nan 0.000 0.514 78 N N -0.139 118.349 118.700 -0.355 0.000 2.573 78 N HA 0.240 4.980 4.740 -0.000 0.000 0.262 78 N C -0.595 174.758 175.510 -0.262 0.000 1.029 78 N CA -0.592 52.343 53.050 -0.193 0.000 0.882 78 N CB 0.971 39.397 38.487 -0.103 0.000 1.204 78 N HN 0.269 nan 8.380 nan 0.000 0.519 79 W N 1.855 123.162 121.300 0.012 0.000 2.418 79 W HA 0.006 4.666 4.660 -0.000 0.000 0.292 79 W C 1.539 178.079 176.519 0.036 0.000 1.213 79 W CA 0.296 57.661 57.345 0.033 0.000 1.283 79 W CB 0.272 29.780 29.460 0.079 0.000 1.119 79 W HN 0.475 nan 8.180 nan 0.000 0.542 80 D N 0.051 120.581 120.400 0.217 0.000 2.117 80 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 80 D C 1.519 177.864 176.300 0.075 0.000 0.987 80 D CA 1.542 55.629 54.000 0.145 0.000 0.829 80 D CB -0.510 40.352 40.800 0.102 0.000 0.961 80 D HN 0.063 nan 8.370 nan 0.000 0.460 81 D N -0.422 119.981 120.400 0.005 0.000 2.183 81 D HA -0.080 4.559 4.640 -0.000 0.000 0.203 81 D C 1.915 178.144 176.300 -0.118 0.000 0.969 81 D CA 0.352 54.320 54.000 -0.053 0.000 0.842 81 D CB -0.178 40.572 40.800 -0.084 0.000 0.957 81 D HN 0.084 nan 8.370 nan 0.000 0.484 82 M N 1.011 120.486 119.600 -0.208 0.000 2.108 82 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 82 M C 1.665 177.781 176.300 -0.306 0.000 1.066 82 M CA 1.456 56.469 55.300 -0.477 0.000 1.107 82 M CB -0.172 31.984 32.600 -0.740 0.000 1.356 82 M HN -0.057 nan 8.290 nan 0.000 0.406 83 E N -0.552 119.730 120.200 0.137 0.000 2.097 83 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 83 E C 1.852 178.714 176.600 0.437 0.000 1.000 83 E CA 1.131 57.828 56.400 0.495 0.000 0.804 83 E CB -0.113 29.843 29.700 0.426 0.000 0.740 83 E HN 0.366 nan 8.360 nan 0.000 0.454 84 K N 0.551 121.071 120.400 0.199 0.000 2.097 84 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 84 K C 2.046 178.756 176.600 0.184 0.000 1.050 84 K CA 0.633 57.023 56.287 0.172 0.000 0.938 84 K CB -0.317 32.207 32.500 0.041 0.000 0.718 84 K HN 0.164 nan 8.250 nan 0.000 0.442 85 I N -0.339 120.253 120.570 0.037 0.000 2.179 85 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 85 I C 2.172 178.351 176.117 0.104 0.000 1.088 85 I CA 1.192 62.500 61.300 0.013 0.000 1.357 85 I CB -0.853 37.010 38.000 -0.228 0.000 1.051 85 I HN 0.189 nan 8.210 nan 0.000 0.409 86 W N 0.670 121.975 121.300 0.010 0.000 2.381 86 W HA -0.182 4.477 4.660 -0.000 0.000 0.301 86 W C 2.799 179.085 176.519 -0.388 0.000 1.205 86 W CA 1.331 58.467 57.345 -0.350 0.000 1.285 86 W CB -1.434 27.813 29.460 -0.356 0.000 1.133 86 W HN 0.362 nan 8.180 nan 0.000 0.521 87 H N -1.368 117.877 119.070 0.291 0.000 2.293 87 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 87 H C 2.305 177.866 175.328 0.388 0.000 1.082 87 H CA 2.705 59.069 56.048 0.527 0.000 1.308 87 H CB -0.497 29.641 29.762 0.626 0.000 1.375 87 H HN 0.095 nan 8.280 nan 0.000 0.495 88 H N -0.679 118.586 119.070 0.326 0.000 2.352 88 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 88 H C 2.048 177.368 175.328 -0.014 0.000 1.097 88 H CA 2.359 58.491 56.048 0.141 0.000 1.311 88 H CB -0.338 29.445 29.762 0.035 0.000 1.377 88 H HN 0.364 nan 8.280 nan 0.000 0.504 89 T N 0.004 114.558 114.554 -0.000 0.000 2.684 89 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 89 T C 1.778 176.328 174.700 -0.249 0.000 1.036 89 T CA 1.729 63.760 62.100 -0.115 0.000 1.148 89 T CB -0.527 68.267 68.868 -0.125 0.000 0.863 89 T HN 0.290 nan 8.240 nan 0.000 0.436 90 F N -0.465 119.352 119.950 -0.221 0.000 2.084 90 F HA -0.009 4.518 4.527 -0.000 0.000 0.296 90 F C 2.215 177.762 175.800 -0.422 0.000 1.111 90 F CA 0.956 58.702 58.000 -0.425 0.000 1.224 90 F CB -0.322 38.263 39.000 -0.691 0.000 0.991 90 F HN 0.150 nan 8.300 nan 0.000 0.471 91 Y N -0.556 119.714 120.300 -0.050 0.000 2.397 91 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 91 Y C 1.977 177.801 175.900 -0.126 0.000 1.115 91 Y CA 0.464 58.510 58.100 -0.091 0.000 1.208 91 Y CB -0.193 38.170 38.460 -0.162 0.000 1.046 91 Y HN -0.011 nan 8.280 nan 0.000 0.552 92 N N -0.694 117.929 118.700 -0.128 0.000 2.436 92 N HA -0.055 4.685 4.740 -0.000 0.000 0.178 92 N C 1.441 176.756 175.510 -0.324 0.000 1.026 92 N CA 0.835 53.716 53.050 -0.282 0.000 0.880 92 N CB 0.033 38.197 38.487 -0.538 0.000 1.061 92 N HN 0.312 nan 8.380 nan 0.000 0.434 93 E N 0.941 120.894 120.200 -0.412 0.000 2.057 93 E HA 0.144 4.494 4.350 -0.000 0.000 0.190 93 E C 2.003 178.540 176.600 -0.105 0.000 0.969 93 E CA 0.388 56.629 56.400 -0.266 0.000 0.812 93 E CB -0.022 29.509 29.700 -0.282 0.000 0.777 93 E HN 0.251 nan 8.360 nan 0.000 0.455 94 L N 0.242 121.410 121.223 -0.092 0.000 2.446 94 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 94 L C 0.359 177.275 176.870 0.076 0.000 1.116 94 L CA 0.054 54.891 54.840 -0.006 0.000 0.844 94 L CB -0.138 41.839 42.059 -0.137 0.000 0.970 94 L HN 0.031 nan 8.230 nan 0.000 0.457 95 R N 0.580 121.081 120.500 0.003 0.000 3.264 95 R HA -0.135 4.204 4.340 -0.000 0.000 0.251 95 R C -0.579 175.739 176.300 0.030 0.000 0.971 95 R CA 0.544 56.658 56.100 0.024 0.000 0.658 95 R CB -2.171 28.151 30.300 0.038 0.000 1.095 95 R HN 0.339 nan 8.270 nan 0.000 0.443 96 V N -3.520 116.367 119.914 -0.045 0.000 2.919 96 V HA 0.907 5.027 4.120 -0.000 0.000 0.316 96 V C 0.320 176.293 176.094 -0.202 0.000 1.077 96 V CA -0.701 61.564 62.300 -0.059 0.000 0.977 96 V CB 2.274 33.996 31.823 -0.167 0.000 1.039 96 V HN 0.244 nan 8.190 nan 0.000 0.441 97 A N 3.185 125.966 122.820 -0.065 0.000 2.279 97 A HA 0.700 5.020 4.320 -0.000 0.000 0.306 97 A C -1.216 176.257 177.584 -0.184 0.000 1.300 97 A CA -1.539 50.419 52.037 -0.133 0.000 0.925 97 A CB 0.355 19.357 19.000 0.004 0.000 1.152 97 A HN 0.802 nan 8.150 nan 0.000 0.544 98 P HA -0.206 nan 4.420 nan 0.000 0.220 98 P C 1.039 178.136 177.300 -0.338 0.000 1.148 98 P CA 1.257 63.925 63.100 -0.719 0.000 0.803 98 P CB 0.195 31.070 31.700 -1.375 0.000 0.782 99 E N 1.028 121.111 120.200 -0.195 0.000 2.472 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 99 E C 0.959 177.472 176.600 -0.145 0.000 1.046 99 E CA 0.902 57.227 56.400 -0.125 0.000 0.871 99 E CB -0.581 29.086 29.700 -0.054 0.000 0.806 99 E HN 0.375 nan 8.360 nan 0.000 0.533 100 E N 0.064 120.152 120.200 -0.186 0.000 2.474 100 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 100 E C -0.198 176.048 176.600 -0.590 0.000 1.039 100 E CA 0.115 56.291 56.400 -0.373 0.000 0.881 100 E CB 0.234 29.664 29.700 -0.450 0.000 0.970 100 E HN 0.342 nan 8.360 nan 0.000 0.486 101 H N 0.097 119.049 119.070 -0.198 0.000 2.856 101 H HA 0.243 4.799 4.556 -0.000 0.000 0.355 101 H C -2.659 172.492 175.328 -0.294 0.000 1.079 101 H CA -2.420 53.505 56.048 -0.205 0.000 1.240 101 H CB 1.683 31.357 29.762 -0.147 0.000 1.701 101 H HN -0.101 nan 8.280 nan 0.000 0.527 102 P HA 0.034 nan 4.420 nan 0.000 0.267 102 P C -0.370 176.698 177.300 -0.387 0.000 1.205 102 P CA 0.205 62.925 63.100 -0.633 0.000 0.765 102 P CB 0.564 31.459 31.700 -1.342 0.000 0.828 103 T N 4.239 118.671 114.554 -0.203 0.000 2.847 103 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 103 T C -0.313 174.553 174.700 0.276 0.000 0.998 103 T CA -0.507 61.616 62.100 0.040 0.000 0.967 103 T CB 0.435 69.290 68.868 -0.023 0.000 0.954 103 T HN 0.253 nan 8.240 nan 0.000 0.441 104 L N 5.369 126.799 121.223 0.346 0.000 2.276 104 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 104 L C -1.082 175.831 176.870 0.072 0.000 1.061 104 L CA -0.560 54.433 54.840 0.255 0.000 0.807 104 L CB 0.376 42.507 42.059 0.119 0.000 1.177 104 L HN 0.565 nan 8.230 nan 0.000 0.429 105 L N 3.438 124.686 121.223 0.043 0.000 2.286 105 L HA 0.686 5.026 4.340 -0.000 0.000 0.265 105 L C 0.018 176.897 176.870 0.015 0.000 1.012 105 L CA -0.676 54.176 54.840 0.020 0.000 0.818 105 L CB 2.275 44.332 42.059 -0.004 0.000 1.337 105 L HN 0.623 nan 8.230 nan 0.000 0.438 106 T N -2.054 112.528 114.554 0.046 0.000 2.916 106 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 106 T C -0.908 173.831 174.700 0.065 0.000 1.055 106 T CA -0.758 61.366 62.100 0.040 0.000 1.009 106 T CB 2.261 71.157 68.868 0.047 0.000 1.118 106 T HN 0.758 nan 8.240 nan 0.000 0.497 107 E N 0.764 121.000 120.200 0.060 0.000 2.416 107 E HA 0.703 5.053 4.350 -0.000 0.000 0.273 107 E C -0.747 175.881 176.600 0.046 0.000 0.935 107 E CA -1.635 54.805 56.400 0.067 0.000 0.784 107 E CB 1.755 31.500 29.700 0.076 0.000 1.301 107 E HN 0.873 nan 8.360 nan 0.000 0.454 108 A N 1.573 124.409 122.820 0.026 0.000 2.287 108 A HA 0.416 4.736 4.320 -0.000 0.000 0.273 108 A C -1.742 175.791 177.584 -0.084 0.000 1.091 108 A CA -1.329 50.689 52.037 -0.032 0.000 0.817 108 A CB -0.184 18.806 19.000 -0.017 0.000 1.069 108 A HN 0.643 nan 8.150 nan 0.000 0.492 109 P HA -0.110 nan 4.420 nan 0.000 0.215 109 P C 0.240 177.468 177.300 -0.120 0.000 1.157 109 P CA 1.289 64.246 63.100 -0.237 0.000 0.874 109 P CB 0.082 31.455 31.700 -0.545 0.000 0.790 110 L N -1.480 119.685 121.223 -0.096 0.000 3.030 110 L HA 0.267 4.607 4.340 -0.000 0.000 0.252 110 L C 0.201 177.088 176.870 0.029 0.000 1.316 110 L CA -0.736 54.098 54.840 -0.010 0.000 0.975 110 L CB -0.306 41.758 42.059 0.009 0.000 1.357 110 L HN -0.144 nan 8.230 nan 0.000 0.534 111 N N 2.156 120.880 118.700 0.040 0.000 2.452 111 N HA 0.139 4.879 4.740 -0.000 0.000 0.266 111 N C -2.329 173.236 175.510 0.091 0.000 1.209 111 N CA -0.969 52.127 53.050 0.077 0.000 0.929 111 N CB 0.735 39.277 38.487 0.093 0.000 1.063 111 N HN 0.016 nan 8.380 nan 0.000 0.472 112 P HA 0.040 nan 4.420 nan 0.000 0.269 112 P C 0.460 177.831 177.300 0.118 0.000 1.209 112 P CA -0.110 63.047 63.100 0.096 0.000 0.776 112 P CB 0.639 32.403 31.700 0.107 0.000 0.876 113 K N 1.898 122.338 120.400 0.065 0.000 2.044 113 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 113 K C 1.928 178.649 176.600 0.202 0.000 1.049 113 K CA 2.068 58.401 56.287 0.076 0.000 0.927 113 K CB -0.664 31.732 32.500 -0.173 0.000 0.713 113 K HN 0.498 nan 8.250 nan 0.000 0.443 114 A N 1.369 124.267 122.820 0.130 0.000 1.978 114 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 114 A C 1.879 179.542 177.584 0.132 0.000 1.170 114 A CA 2.055 54.161 52.037 0.115 0.000 0.636 114 A CB -0.730 18.316 19.000 0.076 0.000 0.810 114 A HN 0.406 nan 8.150 nan 0.000 0.448 115 N N -1.002 117.829 118.700 0.218 0.000 2.106 115 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 115 N C 1.995 177.718 175.510 0.355 0.000 1.029 115 N CA 1.395 54.669 53.050 0.375 0.000 0.848 115 N CB -0.181 38.529 38.487 0.371 0.000 1.007 115 N HN 0.485 nan 8.380 nan 0.000 0.423 116 R N 0.744 121.407 120.500 0.270 0.000 2.105 116 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 116 R C 1.691 178.081 176.300 0.150 0.000 1.135 116 R CA 1.539 57.769 56.100 0.217 0.000 0.967 116 R CB -0.019 30.412 30.300 0.219 0.000 0.861 116 R HN 0.403 nan 8.270 nan 0.000 0.442 117 E N -0.146 120.145 120.200 0.151 0.000 2.106 117 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 117 E C 1.874 178.506 176.600 0.053 0.000 0.984 117 E CA 1.008 57.457 56.400 0.081 0.000 0.806 117 E CB 0.040 29.802 29.700 0.104 0.000 0.750 117 E HN 0.255 nan 8.360 nan 0.000 0.458 118 K N 0.709 121.097 120.400 -0.021 0.000 2.097 118 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 118 K C 2.195 178.795 176.600 -0.001 0.000 1.050 118 K CA 0.832 57.000 56.287 -0.198 0.000 0.938 118 K CB -0.001 32.027 32.500 -0.786 0.000 0.718 118 K HN 0.058 nan 8.250 nan 0.000 0.442 119 M N 0.364 120.099 119.600 0.225 0.000 2.080 119 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 119 M C 1.678 177.993 176.300 0.025 0.000 1.068 119 M CA 1.869 57.355 55.300 0.310 0.000 1.109 119 M CB -0.132 32.687 32.600 0.366 0.000 1.342 119 M HN 0.168 nan 8.290 nan 0.000 0.405 120 T N 0.388 114.958 114.554 0.026 0.000 2.708 120 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 120 T C 1.659 176.356 174.700 -0.004 0.000 1.037 120 T CA 1.616 63.709 62.100 -0.012 0.000 1.146 120 T CB -0.334 68.595 68.868 0.102 0.000 0.865 120 T HN 0.529 nan 8.240 nan 0.000 0.435 121 Q N 0.234 120.085 119.800 0.086 0.000 2.061 121 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 121 Q C 2.393 178.410 176.000 0.028 0.000 0.984 121 Q CA 1.350 57.215 55.803 0.103 0.000 0.846 121 Q CB -0.426 28.390 28.738 0.130 0.000 0.902 121 Q HN 0.525 nan 8.270 nan 0.000 0.421 122 I N 0.086 120.687 120.570 0.051 0.000 2.202 122 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 122 I C 2.355 178.512 176.117 0.066 0.000 1.091 122 I CA 0.771 62.130 61.300 0.099 0.000 1.368 122 I CB -0.252 37.925 38.000 0.295 0.000 1.058 122 I HN 0.290 nan 8.210 nan 0.000 0.410 123 M N -0.098 119.457 119.600 -0.075 0.000 2.082 123 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 123 M C 2.396 178.557 176.300 -0.231 0.000 1.069 123 M CA 2.157 57.348 55.300 -0.182 0.000 1.102 123 M CB -1.151 31.148 32.600 -0.501 0.000 1.336 123 M HN 0.155 nan 8.290 nan 0.000 0.404 124 F N 0.237 120.042 119.950 -0.243 0.000 2.234 124 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 124 F C 2.400 178.080 175.800 -0.200 0.000 1.089 124 F CA 1.025 58.824 58.000 -0.335 0.000 1.343 124 F CB -0.412 38.080 39.000 -0.846 0.000 1.040 124 F HN 0.276 nan 8.300 nan 0.000 0.498 125 E N -1.432 118.783 120.200 0.025 0.000 2.307 125 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 125 E C 1.759 178.343 176.600 -0.028 0.000 0.975 125 E CA 1.019 57.439 56.400 0.034 0.000 0.878 125 E CB 0.050 29.797 29.700 0.078 0.000 0.845 125 E HN 0.257 nan 8.360 nan 0.000 0.488 126 T N 0.190 114.679 114.554 -0.108 0.000 3.004 126 T HA 0.062 4.412 4.350 -0.000 0.000 0.243 126 T C 1.301 175.764 174.700 -0.394 0.000 1.020 126 T CA 0.472 62.392 62.100 -0.300 0.000 1.145 126 T CB -0.102 68.470 68.868 -0.494 0.000 0.876 126 T HN 0.044 nan 8.240 nan 0.000 0.449 127 F N 1.194 121.176 119.950 0.054 0.000 2.776 127 F HA 0.331 4.858 4.527 -0.000 0.000 0.300 127 F C 0.952 176.702 175.800 -0.084 0.000 1.116 127 F CA -0.439 57.560 58.000 -0.001 0.000 1.375 127 F CB -0.656 38.322 39.000 -0.036 0.000 1.109 127 F HN 0.049 nan 8.300 nan 0.000 0.585 128 N N 0.509 119.242 118.700 0.056 0.000 2.727 128 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 128 N C -0.298 175.208 175.510 -0.006 0.000 1.048 128 N CA 0.387 53.461 53.050 0.040 0.000 0.714 128 N CB -0.800 37.707 38.487 0.034 0.000 0.959 128 N HN 0.163 nan 8.380 nan 0.000 0.544 129 V N -1.834 118.035 119.914 -0.075 0.000 2.843 129 V HA 0.308 4.428 4.120 -0.000 0.000 0.305 129 V C -0.767 175.317 176.094 -0.017 0.000 1.065 129 V CA -0.657 61.546 62.300 -0.162 0.000 1.116 129 V CB 1.225 32.853 31.823 -0.325 0.000 0.968 129 V HN 0.038 nan 8.190 nan 0.000 0.487 130 P HA 0.243 nan 4.420 nan 0.000 0.227 130 P C 0.272 177.626 177.300 0.091 0.000 1.161 130 P CA 1.374 64.477 63.100 0.006 0.000 0.788 130 P CB 0.445 32.087 31.700 -0.097 0.000 0.822 131 A N -0.601 122.214 122.820 -0.009 0.000 2.605 131 A HA 0.744 5.064 4.320 -0.000 0.000 0.294 131 A C -0.982 176.549 177.584 -0.088 0.000 1.062 131 A CA -0.576 51.481 52.037 0.034 0.000 0.682 131 A CB 1.025 19.905 19.000 -0.200 0.000 1.278 131 A HN 0.077 nan 8.150 nan 0.000 0.410 132 M N -0.070 119.634 119.600 0.174 0.000 2.880 132 M HA 0.884 5.364 4.480 -0.000 0.000 0.269 132 M C -1.213 175.401 176.300 0.524 0.000 1.248 132 M CA -0.584 54.864 55.300 0.247 0.000 0.821 132 M CB 1.304 33.770 32.600 -0.223 0.000 1.650 132 M HN 1.060 nan 8.290 nan 0.000 0.479 133 Y N -0.569 119.875 120.300 0.239 0.000 2.581 133 Y HA 0.791 5.341 4.550 -0.000 0.000 0.337 133 Y C -2.069 173.797 175.900 -0.057 0.000 1.108 133 Y CA -0.909 57.214 58.100 0.038 0.000 1.033 133 Y CB 2.133 40.544 38.460 -0.080 0.000 1.318 133 Y HN 0.727 nan 8.280 nan 0.000 0.459 134 V N 4.366 123.969 119.914 -0.518 0.000 2.407 134 V HA 0.852 4.972 4.120 -0.000 0.000 0.291 134 V C -0.423 175.370 176.094 -0.502 0.000 1.018 134 V CA -0.427 61.679 62.300 -0.324 0.000 0.842 134 V CB 1.004 32.695 31.823 -0.220 0.000 0.996 134 V HN 0.862 nan 8.190 nan 0.000 0.426 135 A N 5.286 127.942 122.820 -0.274 0.000 2.337 135 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 135 A C -0.411 177.184 177.584 0.018 0.000 1.137 135 A CA -0.773 51.006 52.037 -0.429 0.000 0.807 135 A CB 0.857 19.681 19.000 -0.293 0.000 1.250 135 A HN 0.784 nan 8.150 nan 0.000 0.468 136 I N 2.039 122.859 120.570 0.417 0.000 2.533 136 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 136 I C 1.374 177.621 176.117 0.217 0.000 1.109 136 I CA 0.116 61.606 61.300 0.317 0.000 1.412 136 I CB 0.907 39.104 38.000 0.328 0.000 1.396 136 I HN 0.896 nan 8.210 nan 0.000 0.543 137 Q N 4.811 124.679 119.800 0.114 0.000 2.045 137 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 137 Q C 2.292 178.341 176.000 0.083 0.000 0.991 137 Q CA 2.321 58.177 55.803 0.088 0.000 0.851 137 Q CB -0.182 28.595 28.738 0.066 0.000 0.911 137 Q HN 0.913 nan 8.270 nan 0.000 0.418 138 A N 0.114 122.969 122.820 0.058 0.000 1.933 138 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 138 A C 2.332 179.936 177.584 0.033 0.000 1.175 138 A CA 1.381 53.441 52.037 0.039 0.000 0.628 138 A CB -0.639 18.369 19.000 0.014 0.000 0.814 138 A HN 0.232 nan 8.150 nan 0.000 0.444 139 V N 0.165 120.096 119.914 0.029 0.000 2.358 139 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 139 V C 2.540 178.659 176.094 0.042 0.000 1.047 139 V CA 1.842 64.118 62.300 -0.040 0.000 1.035 139 V CB -0.746 30.950 31.823 -0.212 0.000 0.658 139 V HN 0.576 nan 8.190 nan 0.000 0.452 140 L N -0.381 120.908 121.223 0.110 0.000 2.046 140 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 140 L C 2.649 179.593 176.870 0.123 0.000 1.077 140 L CA 1.692 56.600 54.840 0.114 0.000 0.747 140 L CB -0.701 41.402 42.059 0.074 0.000 0.896 140 L HN 0.291 nan 8.230 nan 0.000 0.432 141 S N 0.013 115.768 115.700 0.092 0.000 2.368 141 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 141 S C 1.856 176.495 174.600 0.065 0.000 1.030 141 S CA 1.310 59.557 58.200 0.078 0.000 0.999 141 S CB -0.287 62.953 63.200 0.066 0.000 0.844 141 S HN 0.241 nan 8.310 nan 0.000 0.459 142 L N 0.451 121.709 121.223 0.059 0.000 2.017 142 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 142 L C 2.044 178.948 176.870 0.056 0.000 1.073 142 L CA 1.743 56.607 54.840 0.039 0.000 0.745 142 L CB -0.785 41.282 42.059 0.014 0.000 0.894 142 L HN 0.318 nan 8.230 nan 0.000 0.432 143 Y N 0.370 120.635 120.300 -0.057 0.000 2.114 143 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 143 Y C 2.391 178.262 175.900 -0.047 0.000 1.165 143 Y CA 1.798 59.859 58.100 -0.064 0.000 1.148 143 Y CB -0.702 37.714 38.460 -0.073 0.000 0.972 143 Y HN 0.288 nan 8.280 nan 0.000 0.504 144 A N -0.850 121.976 122.820 0.010 0.000 2.019 144 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 144 A C 2.338 179.876 177.584 -0.077 0.000 1.164 144 A CA 1.902 53.906 52.037 -0.056 0.000 0.644 144 A CB -1.155 17.864 19.000 0.031 0.000 0.805 144 A HN 0.559 nan 8.150 nan 0.000 0.449 145 S N -1.649 114.020 115.700 -0.052 0.000 2.603 145 S HA 0.363 4.833 4.470 -0.000 0.000 0.220 145 S C 1.266 175.821 174.600 -0.075 0.000 0.967 145 S CA 1.030 59.204 58.200 -0.043 0.000 0.920 145 S CB -0.456 62.736 63.200 -0.014 0.000 0.773 145 S HN 1.971 nan 8.310 nan 0.000 0.529 146 G N 1.543 110.261 108.800 -0.136 0.000 2.171 146 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 146 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 146 G C -0.157 174.679 174.900 -0.107 0.000 1.039 146 G CA -0.046 44.959 45.100 -0.159 0.000 0.759 146 G HN 0.819 nan 8.290 nan 0.000 0.501 147 R N -1.663 118.790 120.500 -0.079 0.000 2.808 147 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 147 R C 0.813 177.095 176.300 -0.029 0.000 0.995 147 R CA -0.422 55.648 56.100 -0.049 0.000 0.917 147 R CB 1.037 31.317 30.300 -0.035 0.000 1.217 147 R HN 0.339 nan 8.270 nan 0.000 0.471 148 T N -3.561 110.960 114.554 -0.055 0.000 3.003 148 T HA 0.157 4.507 4.350 -0.000 0.000 0.261 148 T C 0.236 174.857 174.700 -0.132 0.000 1.003 148 T CA 0.021 62.069 62.100 -0.087 0.000 0.917 148 T CB 0.423 69.226 68.868 -0.108 0.000 1.084 148 T HN 0.455 nan 8.240 nan 0.000 0.522 149 T N 1.108 115.594 114.554 -0.114 0.000 2.861 149 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 149 T C -0.134 174.555 174.700 -0.019 0.000 1.003 149 T CA -0.192 61.851 62.100 -0.095 0.000 0.977 149 T CB 1.624 70.395 68.868 -0.162 0.000 0.996 149 T HN 0.734 nan 8.240 nan 0.000 0.448 150 G N 1.371 110.181 108.800 0.015 0.000 2.337 150 G HA2 0.396 4.356 3.960 -0.000 0.000 0.298 150 G HA3 0.396 4.356 3.960 -0.000 0.000 0.298 150 G C -2.123 172.784 174.900 0.011 0.000 1.335 150 G CA -0.893 44.219 45.100 0.020 0.000 0.875 150 G HN 0.859 nan 8.290 nan 0.000 0.579 151 I N 0.689 121.259 120.570 0.000 0.000 2.389 151 I HA 0.646 4.816 4.170 -0.000 0.000 0.288 151 I C -0.569 175.547 176.117 -0.001 0.000 0.999 151 I CA -1.075 60.216 61.300 -0.015 0.000 1.129 151 I CB 1.546 39.515 38.000 -0.051 0.000 1.288 151 I HN 0.341 nan 8.210 nan 0.000 0.444 152 V N 8.072 127.987 119.914 0.002 0.000 2.407 152 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 152 V C -0.141 175.963 176.094 0.017 0.000 1.037 152 V CA -0.598 61.711 62.300 0.014 0.000 0.900 152 V CB 1.465 33.300 31.823 0.019 0.000 0.983 152 V HN 0.538 nan 8.190 nan 0.000 0.459 153 L N 5.076 126.312 121.223 0.021 0.000 2.259 153 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 153 L C -0.278 176.609 176.870 0.028 0.000 1.051 153 L CA 0.285 55.136 54.840 0.018 0.000 0.824 153 L CB 0.871 42.934 42.059 0.006 0.000 1.206 153 L HN 0.632 nan 8.230 nan 0.000 0.429 154 D N 3.248 123.675 120.400 0.045 0.000 2.454 154 D HA 0.227 4.867 4.640 -0.000 0.000 0.225 154 D C -1.154 175.175 176.300 0.047 0.000 1.081 154 D CA 0.060 54.093 54.000 0.055 0.000 0.864 154 D CB 1.310 42.157 40.800 0.079 0.000 1.040 154 D HN 0.420 nan 8.370 nan 0.000 0.517 155 S N 2.396 118.111 115.700 0.025 0.000 2.474 155 S HA 0.722 5.192 4.470 -0.000 0.000 0.321 155 S C 0.327 174.938 174.600 0.018 0.000 1.080 155 S CA -0.487 57.719 58.200 0.009 0.000 1.106 155 S CB 0.938 64.136 63.200 -0.002 0.000 0.984 155 S HN 0.539 nan 8.310 nan 0.000 0.464 156 G N 2.840 111.650 108.800 0.017 0.000 3.310 156 G HA2 0.244 4.204 3.960 -0.000 0.000 0.176 156 G HA3 0.244 4.204 3.960 -0.000 0.000 0.176 156 G C 0.121 175.025 174.900 0.008 0.000 1.307 156 G CA -0.051 45.062 45.100 0.022 0.000 0.935 156 G HN 0.629 nan 8.290 nan 0.000 0.628 157 D N -2.007 118.394 120.400 0.001 0.000 2.379 157 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 157 D C 2.059 178.330 176.300 -0.049 0.000 1.006 157 D CA 1.192 55.182 54.000 -0.016 0.000 0.893 157 D CB 0.302 41.097 40.800 -0.008 0.000 1.019 157 D HN 0.378 nan 8.370 nan 0.000 0.503 158 G N -0.432 108.337 108.800 -0.053 0.000 2.747 158 G HA2 0.317 4.277 3.960 -0.000 0.000 0.202 158 G HA3 0.317 4.277 3.960 -0.000 0.000 0.202 158 G C -0.090 174.766 174.900 -0.074 0.000 1.090 158 G CA 0.139 45.191 45.100 -0.081 0.000 0.779 158 G HN 0.185 nan 8.290 nan 0.000 0.535 159 V N 0.175 120.055 119.914 -0.056 0.000 3.114 159 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 159 V C -1.357 174.679 176.094 -0.096 0.000 1.168 159 V CA -0.437 61.805 62.300 -0.098 0.000 1.015 159 V CB 2.486 34.256 31.823 -0.089 0.000 1.050 159 V HN 0.058 nan 8.190 nan 0.000 0.433 160 T N 3.657 118.098 114.554 -0.190 0.000 2.812 160 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 160 T C -1.276 173.269 174.700 -0.257 0.000 0.990 160 T CA -0.205 61.804 62.100 -0.151 0.000 0.960 160 T CB 0.874 69.662 68.868 -0.134 0.000 0.948 160 T HN 0.793 nan 8.240 nan 0.000 0.438 161 H N 1.408 120.456 119.070 -0.037 0.000 2.768 161 H HA 0.490 5.046 4.556 -0.000 0.000 0.371 161 H C -0.491 174.814 175.328 -0.038 0.000 1.151 161 H CA -0.748 55.279 56.048 -0.035 0.000 1.165 161 H CB 1.450 31.200 29.762 -0.019 0.000 1.722 161 H HN 0.486 nan 8.280 nan 0.000 0.543 162 N N 0.814 119.570 118.700 0.093 0.000 2.400 162 N HA 0.468 5.208 4.740 -0.000 0.000 0.288 162 N C -1.534 173.988 175.510 0.021 0.000 1.024 162 N CA -0.494 52.573 53.050 0.029 0.000 0.894 162 N CB 1.927 40.403 38.487 -0.019 0.000 1.173 162 N HN 0.113 nan 8.380 nan 0.000 0.487 163 V N 3.683 123.598 119.914 0.001 0.000 2.398 163 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 163 V C -2.336 173.743 176.094 -0.025 0.000 1.014 163 V CA -1.538 60.751 62.300 -0.019 0.000 0.838 163 V CB 1.390 33.202 31.823 -0.018 0.000 1.018 163 V HN 0.601 nan 8.190 nan 0.000 0.432 164 P HA 0.525 nan 4.420 nan 0.000 0.285 164 P C -0.808 176.497 177.300 0.008 0.000 1.259 164 P CA -0.157 62.925 63.100 -0.029 0.000 0.794 164 P CB 1.446 33.106 31.700 -0.065 0.000 0.940 165 I N 3.593 124.181 120.570 0.030 0.000 2.466 165 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 165 I C -0.788 175.390 176.117 0.102 0.000 1.026 165 I CA -0.921 60.402 61.300 0.039 0.000 1.078 165 I CB 1.987 39.968 38.000 -0.031 0.000 1.249 165 I HN 0.296 nan 8.210 nan 0.000 0.429 166 Y N 5.395 125.705 120.300 0.016 0.000 2.331 166 Y HA 0.290 4.839 4.550 -0.000 0.000 0.334 166 Y C 0.309 176.236 175.900 0.046 0.000 0.960 166 Y CA -0.503 57.615 58.100 0.030 0.000 1.130 166 Y CB 1.066 39.552 38.460 0.044 0.000 1.164 166 Y HN 0.575 nan 8.280 nan 0.000 0.458 167 E N 4.601 124.433 120.200 -0.613 0.000 2.165 167 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 167 E C 1.052 177.544 176.600 -0.180 0.000 1.335 167 E CA 1.449 57.617 56.400 -0.388 0.000 0.708 167 E CB -1.341 28.120 29.700 -0.398 0.000 1.105 167 E HN 1.201 nan 8.360 nan 0.000 0.346 168 G N -0.901 107.757 108.800 -0.236 0.000 2.217 168 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.246 168 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.246 168 G C -0.113 174.409 174.900 -0.631 0.000 0.990 168 G CA 0.274 45.115 45.100 -0.431 0.000 0.627 168 G HN 0.321 nan 8.290 nan 0.000 0.522 169 Y N 1.538 121.776 120.300 -0.104 0.000 2.328 169 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 169 Y C 0.773 176.657 175.900 -0.027 0.000 0.958 169 Y CA -0.389 57.670 58.100 -0.068 0.000 1.167 169 Y CB 1.776 40.234 38.460 -0.003 0.000 1.151 169 Y HN 0.474 nan 8.280 nan 0.000 0.470 170 A N 4.485 127.350 122.820 0.074 0.000 2.483 170 A HA 0.342 4.662 4.320 -0.000 0.000 0.238 170 A C -0.488 177.161 177.584 0.108 0.000 1.070 170 A CA -0.154 51.917 52.037 0.056 0.000 0.770 170 A CB 0.102 19.116 19.000 0.023 0.000 1.008 170 A HN 0.850 nan 8.150 nan 0.000 0.497 171 L N 4.390 125.657 121.223 0.073 0.000 2.321 171 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 171 L C -1.466 175.428 176.870 0.039 0.000 1.050 171 L CA -1.577 53.323 54.840 0.101 0.000 0.893 171 L CB 1.423 43.524 42.059 0.071 0.000 1.272 171 L HN 0.582 nan 8.230 nan 0.000 0.435 172 P HA -0.189 nan 4.420 nan 0.000 0.220 172 P C 1.346 178.667 177.300 0.036 0.000 1.148 172 P CA 1.272 64.404 63.100 0.054 0.000 0.803 172 P CB -0.134 31.609 31.700 0.072 0.000 0.782 173 H N -0.033 119.034 119.070 -0.005 0.000 2.489 173 H HA 0.128 4.684 4.556 -0.000 0.000 0.293 173 H C 1.213 176.530 175.328 -0.018 0.000 1.066 173 H CA 1.538 57.578 56.048 -0.012 0.000 1.305 173 H CB -0.752 28.998 29.762 -0.019 0.000 1.386 173 H HN 0.096 nan 8.280 nan 0.000 0.551 174 A N 1.206 123.639 122.820 -0.644 0.000 2.348 174 A HA 0.297 4.617 4.320 -0.000 0.000 0.224 174 A C 1.062 178.508 177.584 -0.231 0.000 1.227 174 A CA -0.525 51.192 52.037 -0.533 0.000 0.885 174 A CB -0.059 18.532 19.000 -0.681 0.000 0.933 174 A HN 0.235 nan 8.150 nan 0.000 0.506 175 I N 1.962 122.447 120.570 -0.141 0.000 2.618 175 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 175 I C 0.014 176.121 176.117 -0.015 0.000 1.146 175 I CA 0.420 61.691 61.300 -0.049 0.000 1.425 175 I CB 0.613 38.605 38.000 -0.015 0.000 1.383 175 I HN 0.225 nan 8.210 nan 0.000 0.562 176 M N 6.684 126.289 119.600 0.008 0.000 2.664 176 M HA 0.536 5.016 4.480 -0.000 0.000 0.314 176 M C -0.466 175.846 176.300 0.019 0.000 1.200 176 M CA -0.580 54.717 55.300 -0.006 0.000 0.916 176 M CB 2.105 34.675 32.600 -0.049 0.000 1.717 176 M HN 0.529 nan 8.290 nan 0.000 0.470 177 R N 1.625 122.085 120.500 -0.066 0.000 2.621 177 R HA 0.714 5.054 4.340 -0.000 0.000 0.284 177 R C -2.197 173.983 176.300 -0.199 0.000 0.998 177 R CA -0.733 55.230 56.100 -0.228 0.000 0.895 177 R CB 2.307 32.481 30.300 -0.210 0.000 1.195 177 R HN 0.618 nan 8.270 nan 0.000 0.450 178 L N 3.505 124.584 121.223 -0.241 0.000 2.356 178 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 178 L C -0.851 175.904 176.870 -0.191 0.000 0.996 178 L CA -0.184 54.545 54.840 -0.184 0.000 0.822 178 L CB 1.881 43.839 42.059 -0.170 0.000 1.256 178 L HN 0.582 nan 8.230 nan 0.000 0.413 179 D N 6.482 126.792 120.400 -0.150 0.000 3.032 179 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 179 D C -0.534 175.698 176.300 -0.114 0.000 1.196 179 D CA 0.585 54.508 54.000 -0.130 0.000 0.927 179 D CB -0.080 40.661 40.800 -0.099 0.000 1.129 179 D HN 0.458 nan 8.370 nan 0.000 0.458 180 L N -1.011 120.138 121.223 -0.123 0.000 2.505 180 L HA 0.713 5.053 4.340 -0.000 0.000 0.259 180 L C -1.664 175.146 176.870 -0.100 0.000 0.952 180 L CA -0.396 54.379 54.840 -0.108 0.000 0.840 180 L CB 1.868 43.854 42.059 -0.121 0.000 1.358 180 L HN 0.071 nan 8.230 nan 0.000 0.409 181 A N 2.784 125.560 122.820 -0.073 0.000 4.812 181 A HA 0.609 4.929 4.320 -0.000 0.000 0.246 181 A C 0.761 178.337 177.584 -0.013 0.000 0.986 181 A CA 0.210 52.221 52.037 -0.044 0.000 0.616 181 A CB -0.267 18.708 19.000 -0.043 0.000 1.826 181 A HN 0.934 nan 8.150 nan 0.000 0.887 182 G N 0.160 108.964 108.800 0.007 0.000 2.442 182 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 182 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 182 G C 1.413 176.326 174.900 0.020 0.000 1.141 182 G CA 1.535 46.656 45.100 0.034 0.000 0.763 182 G HN 0.958 nan 8.290 nan 0.000 0.554 183 R N 0.241 120.733 120.500 -0.015 0.000 2.115 183 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 183 R C 1.596 177.890 176.300 -0.010 0.000 1.100 183 R CA 1.563 57.648 56.100 -0.025 0.000 0.980 183 R CB -0.494 29.759 30.300 -0.079 0.000 0.875 183 R HN 0.239 nan 8.270 nan 0.000 0.445 184 D N 1.117 121.510 120.400 -0.013 0.000 2.123 184 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 184 D C 1.918 178.248 176.300 0.049 0.000 0.976 184 D CA 0.897 54.897 54.000 -0.000 0.000 0.831 184 D CB 0.048 40.826 40.800 -0.037 0.000 0.974 184 D HN 0.141 nan 8.370 nan 0.000 0.469 185 L N 1.270 122.524 121.223 0.053 0.000 2.046 185 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 185 L C 2.618 179.557 176.870 0.115 0.000 1.077 185 L CA 1.521 56.425 54.840 0.108 0.000 0.747 185 L CB -1.253 40.875 42.059 0.114 0.000 0.896 185 L HN -0.017 nan 8.230 nan 0.000 0.432 186 T N -0.807 113.789 114.554 0.068 0.000 2.684 186 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 186 T C 1.494 176.209 174.700 0.026 0.000 1.036 186 T CA 1.677 63.794 62.100 0.028 0.000 1.148 186 T CB -0.276 68.599 68.868 0.012 0.000 0.863 186 T HN 0.291 nan 8.240 nan 0.000 0.436 187 D N -0.230 120.202 120.400 0.052 0.000 2.144 187 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 187 D C 1.655 178.017 176.300 0.104 0.000 0.984 187 D CA 0.766 54.804 54.000 0.062 0.000 0.834 187 D CB -0.340 40.494 40.800 0.057 0.000 0.955 187 D HN 0.415 nan 8.370 nan 0.000 0.465 188 Y N 1.080 121.376 120.300 -0.007 0.000 2.220 188 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 188 Y C 2.088 177.980 175.900 -0.013 0.000 1.129 188 Y CA 0.875 58.974 58.100 -0.001 0.000 1.161 188 Y CB -0.412 38.056 38.460 0.013 0.000 0.997 188 Y HN -0.070 nan 8.280 nan 0.000 0.522 189 L N -0.455 120.716 121.223 -0.087 0.000 2.079 189 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 189 L C 2.238 178.994 176.870 -0.189 0.000 1.081 189 L CA 1.868 56.591 54.840 -0.196 0.000 0.752 189 L CB -0.315 41.661 42.059 -0.139 0.000 0.896 189 L HN 0.390 nan 8.230 nan 0.000 0.433 190 M N -0.858 118.678 119.600 -0.106 0.000 2.099 190 M HA -0.261 4.219 4.480 -0.000 0.000 0.262 190 M C 2.280 178.588 176.300 0.013 0.000 1.067 190 M CA 1.639 56.925 55.300 -0.022 0.000 1.124 190 M CB -0.418 32.202 32.600 0.034 0.000 1.353 190 M HN 0.128 nan 8.290 nan 0.000 0.410 191 K N 1.538 121.918 120.400 -0.033 0.000 1.991 191 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 191 K C 1.862 178.403 176.600 -0.098 0.000 1.049 191 K CA 1.961 58.227 56.287 -0.035 0.000 0.932 191 K CB -0.371 32.132 32.500 0.004 0.000 0.717 191 K HN 0.503 nan 8.250 nan 0.000 0.441 192 I N -1.011 119.400 120.570 -0.266 0.000 2.546 192 I HA -0.147 4.023 4.170 -0.000 0.000 0.255 192 I C 1.967 178.010 176.117 -0.123 0.000 1.163 192 I CA 0.777 61.916 61.300 -0.268 0.000 1.457 192 I CB -0.158 37.538 38.000 -0.506 0.000 1.092 192 I HN 0.076 nan 8.210 nan 0.000 0.434 193 L N 1.483 122.672 121.223 -0.056 0.000 2.131 193 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 193 L C 2.514 179.535 176.870 0.251 0.000 1.087 193 L CA 1.951 56.866 54.840 0.125 0.000 0.767 193 L CB -0.932 41.175 42.059 0.080 0.000 0.917 193 L HN 0.238 nan 8.230 nan 0.000 0.441 194 T N -0.700 113.967 114.554 0.189 0.000 2.720 194 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 194 T C 1.664 176.385 174.700 0.035 0.000 1.037 194 T CA 1.636 63.811 62.100 0.126 0.000 1.144 194 T CB -0.185 68.734 68.868 0.085 0.000 0.864 194 T HN 0.411 nan 8.240 nan 0.000 0.444 195 E N 0.504 120.703 120.200 -0.001 0.000 2.160 195 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 195 E C 2.585 179.151 176.600 -0.058 0.000 0.991 195 E CA 0.490 56.869 56.400 -0.036 0.000 0.810 195 E CB -0.026 29.642 29.700 -0.054 0.000 0.742 195 E HN 0.173 nan 8.360 nan 0.000 0.466 196 R N -0.775 119.689 120.500 -0.060 0.000 2.091 196 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 196 R C 1.781 177.960 176.300 -0.201 0.000 1.136 196 R CA 1.641 57.666 56.100 -0.125 0.000 0.959 196 R CB -0.064 30.155 30.300 -0.133 0.000 0.856 196 R HN 0.426 nan 8.270 nan 0.000 0.437 197 G N -2.316 106.361 108.800 -0.205 0.000 3.246 197 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 197 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 197 G C -0.008 174.770 174.900 -0.204 0.000 0.978 197 G CA -0.464 44.502 45.100 -0.224 0.000 0.825 197 G HN 0.235 nan 8.290 nan 0.000 0.546 198 Y N 1.288 121.574 120.300 -0.025 0.000 2.279 198 Y HA 0.491 5.041 4.550 -0.000 0.000 0.350 198 Y C 1.141 176.936 175.900 -0.176 0.000 1.288 198 Y CA 0.750 58.786 58.100 -0.108 0.000 1.547 198 Y CB 0.891 39.349 38.460 -0.005 0.000 1.381 198 Y HN 0.109 nan 8.280 nan 0.000 0.630 199 S N 1.437 117.008 115.700 -0.214 0.000 2.733 199 S HA 0.543 5.012 4.470 -0.000 0.000 0.307 199 S C -1.639 172.678 174.600 -0.471 0.000 1.127 199 S CA -0.597 57.470 58.200 -0.222 0.000 1.097 199 S CB -0.453 62.656 63.200 -0.151 0.000 1.003 199 S HN 0.431 nan 8.310 nan 0.000 0.477 200 F N 4.111 124.081 119.950 0.034 0.000 2.500 200 F HA 0.574 5.101 4.527 -0.000 0.000 0.349 200 F C 0.497 176.300 175.800 0.006 0.000 1.127 200 F CA -0.540 57.465 58.000 0.009 0.000 0.998 200 F CB 1.819 40.812 39.000 -0.010 0.000 1.237 200 F HN 0.410 nan 8.300 nan 0.000 0.439 201 V N 0.919 120.922 119.914 0.148 0.000 3.079 201 V HA 0.033 4.153 4.120 -0.000 0.000 0.232 201 V C 0.797 176.932 176.094 0.069 0.000 1.594 201 V CA 1.004 63.357 62.300 0.087 0.000 1.153 201 V CB 0.321 32.173 31.823 0.049 0.000 1.049 201 V HN 0.679 nan 8.190 nan 0.000 0.448 202 T N -0.573 114.018 114.554 0.063 0.000 2.726 202 T HA 0.147 4.497 4.350 -0.000 0.000 0.294 202 T C 1.458 176.195 174.700 0.062 0.000 1.013 202 T CA 0.722 62.853 62.100 0.050 0.000 0.996 202 T CB 0.970 69.861 68.868 0.038 0.000 1.016 202 T HN 0.628 nan 8.240 nan 0.000 0.529 203 T N -1.429 113.153 114.554 0.047 0.000 2.904 203 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 203 T C 2.333 177.065 174.700 0.053 0.000 1.059 203 T CA 0.735 62.863 62.100 0.048 0.000 1.137 203 T CB -0.902 67.988 68.868 0.036 0.000 0.879 203 T HN 0.820 nan 8.240 nan 0.000 0.467 204 A N 1.859 124.710 122.820 0.051 0.000 1.933 204 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 204 A C 2.271 179.909 177.584 0.090 0.000 1.175 204 A CA 1.542 53.614 52.037 0.058 0.000 0.628 204 A CB -0.636 18.392 19.000 0.047 0.000 0.814 204 A HN 0.638 nan 8.150 nan 0.000 0.444 205 E N -0.951 119.320 120.200 0.118 0.000 2.152 205 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 205 E C 2.226 178.929 176.600 0.171 0.000 0.983 205 E CA 0.689 57.221 56.400 0.220 0.000 0.818 205 E CB -0.103 29.757 29.700 0.266 0.000 0.758 205 E HN 0.582 nan 8.360 nan 0.000 0.467 206 R N 1.000 121.561 120.500 0.101 0.000 2.091 206 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 206 R C 1.980 178.290 176.300 0.018 0.000 1.136 206 R CA 1.300 57.426 56.100 0.043 0.000 0.959 206 R CB 0.103 30.429 30.300 0.045 0.000 0.856 206 R HN 0.042 nan 8.270 nan 0.000 0.437 207 E N 0.577 120.801 120.200 0.039 0.000 2.077 207 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 207 E C 2.017 178.630 176.600 0.022 0.000 0.989 207 E CA 1.284 57.704 56.400 0.033 0.000 0.800 207 E CB -0.197 29.531 29.700 0.046 0.000 0.746 207 E HN 0.447 nan 8.360 nan 0.000 0.452 208 I N 0.336 120.930 120.570 0.040 0.000 2.127 208 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 208 I C 2.444 178.468 176.117 -0.154 0.000 1.075 208 I CA 0.839 62.156 61.300 0.028 0.000 1.334 208 I CB -0.340 37.741 38.000 0.135 0.000 1.040 208 I HN -0.053 nan 8.210 nan 0.000 0.405 209 V N 0.714 120.481 119.914 -0.246 0.000 2.332 209 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 209 V C 2.623 178.577 176.094 -0.232 0.000 1.055 209 V CA 2.034 64.094 62.300 -0.400 0.000 1.038 209 V CB -0.820 30.762 31.823 -0.401 0.000 0.651 209 V HN 0.408 nan 8.190 nan 0.000 0.450 210 R N 0.112 120.541 120.500 -0.117 0.000 2.096 210 R HA -0.275 4.065 4.340 -0.000 0.000 0.240 210 R C 2.136 178.397 176.300 -0.064 0.000 1.139 210 R CA 2.483 58.546 56.100 -0.063 0.000 0.952 210 R CB -0.470 29.819 30.300 -0.019 0.000 0.854 210 R HN 0.651 nan 8.270 nan 0.000 0.436 211 D N -0.274 120.093 120.400 -0.055 0.000 2.117 211 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 211 D C 1.853 178.116 176.300 -0.061 0.000 0.987 211 D CA 1.365 55.361 54.000 -0.007 0.000 0.829 211 D CB 0.024 40.877 40.800 0.089 0.000 0.961 211 D HN 0.327 nan 8.370 nan 0.000 0.460 212 I N 0.249 120.655 120.570 -0.273 0.000 2.163 212 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 212 I C 2.542 178.559 176.117 -0.166 0.000 1.085 212 I CA 1.100 62.154 61.300 -0.410 0.000 1.347 212 I CB -0.401 37.186 38.000 -0.688 0.000 1.044 212 I HN 0.045 nan 8.210 nan 0.000 0.408 213 K N 1.232 121.557 120.400 -0.125 0.000 2.044 213 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 213 K C 1.867 178.480 176.600 0.022 0.000 1.049 213 K CA 1.856 58.143 56.287 0.000 0.000 0.927 213 K CB -0.052 32.462 32.500 0.023 0.000 0.713 213 K HN 0.389 nan 8.250 nan 0.000 0.443 214 E N -0.428 119.750 120.200 -0.037 0.000 2.358 214 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 214 E C 1.591 178.174 176.600 -0.029 0.000 1.010 214 E CA 0.644 57.001 56.400 -0.073 0.000 0.856 214 E CB 0.310 29.971 29.700 -0.066 0.000 0.795 214 E HN 0.286 nan 8.360 nan 0.000 0.504 215 K N -0.276 120.135 120.400 0.018 0.000 2.350 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 215 K C 1.633 178.287 176.600 0.090 0.000 1.084 215 K CA 0.188 56.511 56.287 0.060 0.000 0.967 215 K CB 0.676 33.243 32.500 0.112 0.000 0.950 215 K HN -0.002 nan 8.250 nan 0.000 0.512 216 L N 0.042 121.323 121.223 0.098 0.000 2.878 216 L HA 0.219 4.559 4.340 -0.000 0.000 0.253 216 L C 0.253 177.266 176.870 0.237 0.000 1.135 216 L CA -0.344 54.583 54.840 0.145 0.000 0.943 216 L CB 1.100 43.220 42.059 0.101 0.000 1.307 216 L HN 0.077 nan 8.230 nan 0.000 0.545 217 C N 0.617 120.061 119.300 0.240 0.000 2.595 217 C HA 0.411 4.871 4.460 -0.000 0.000 0.384 217 C C -0.105 175.187 174.990 0.503 0.000 1.289 217 C CA -0.310 58.901 59.018 0.323 0.000 2.372 217 C CB -0.093 27.859 27.740 0.353 0.000 2.593 217 C HN 0.390 nan 8.230 nan 0.000 0.639 218 Y N -1.539 118.933 120.300 0.288 0.000 2.656 218 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 218 Y C -1.242 174.778 175.900 0.200 0.000 1.179 218 Y CA -1.363 56.896 58.100 0.265 0.000 1.050 218 Y CB 0.292 38.866 38.460 0.190 0.000 1.308 218 Y HN 0.267 nan 8.280 nan 0.000 0.456 219 V N 3.043 123.108 119.914 0.252 0.000 2.385 219 V HA 0.668 4.788 4.120 -0.000 0.000 0.269 219 V C 0.548 176.714 176.094 0.120 0.000 1.043 219 V CA -0.250 62.104 62.300 0.090 0.000 0.906 219 V CB 0.532 32.422 31.823 0.111 0.000 0.995 219 V HN 1.026 nan 8.190 nan 0.000 0.467 220 A N 4.576 127.399 122.820 0.006 0.000 2.511 220 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 220 A C 0.950 178.491 177.584 -0.070 0.000 1.069 220 A CA -0.163 51.855 52.037 -0.031 0.000 0.763 220 A CB 0.221 19.121 19.000 -0.168 0.000 1.001 220 A HN 0.883 nan 8.150 nan 0.000 0.498 221 L N 1.441 122.630 121.223 -0.057 0.000 2.044 221 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 221 L C 0.671 177.472 176.870 -0.115 0.000 1.075 221 L CA 1.995 56.779 54.840 -0.093 0.000 0.747 221 L CB -0.063 41.960 42.059 -0.060 0.000 0.903 221 L HN 0.778 nan 8.230 nan 0.000 0.435 222 D N -1.565 118.778 120.400 -0.096 0.000 2.549 222 D HA 0.021 4.661 4.640 -0.000 0.000 0.251 222 D C 0.480 176.743 176.300 -0.062 0.000 1.153 222 D CA -0.454 53.503 54.000 -0.072 0.000 0.861 222 D CB 1.308 42.067 40.800 -0.068 0.000 1.207 222 D HN 0.093 nan 8.370 nan 0.000 0.543 223 F N 4.155 124.021 119.950 -0.139 0.000 2.146 223 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 223 F C 1.874 177.654 175.800 -0.033 0.000 1.096 223 F CA 1.397 59.345 58.000 -0.086 0.000 1.275 223 F CB 0.387 39.383 39.000 -0.007 0.000 1.008 223 F HN 0.393 nan 8.300 nan 0.000 0.480 224 E N 0.205 120.357 120.200 -0.081 0.000 2.107 224 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 224 E C 1.837 178.338 176.600 -0.165 0.000 0.982 224 E CA 0.826 57.143 56.400 -0.138 0.000 0.809 224 E CB -0.595 29.110 29.700 0.008 0.000 0.756 224 E HN 0.462 nan 8.360 nan 0.000 0.459 225 N N 1.382 119.998 118.700 -0.140 0.000 2.166 225 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 225 N C 1.643 177.037 175.510 -0.194 0.000 1.019 225 N CA 0.861 53.830 53.050 -0.135 0.000 0.856 225 N CB -0.120 38.301 38.487 -0.109 0.000 0.993 225 N HN 0.281 nan 8.380 nan 0.000 0.426 226 E N 0.124 120.125 120.200 -0.331 0.000 2.076 226 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 226 E C 1.886 178.305 176.600 -0.301 0.000 0.979 226 E CA 0.435 56.541 56.400 -0.490 0.000 0.807 226 E CB -0.052 29.016 29.700 -1.053 0.000 0.761 226 E HN 0.264 nan 8.360 nan 0.000 0.454 227 M N 0.605 120.036 119.600 -0.282 0.000 2.106 227 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 227 M C 2.375 178.649 176.300 -0.043 0.000 1.068 227 M CA 1.305 56.555 55.300 -0.084 0.000 1.100 227 M CB -1.209 31.229 32.600 -0.269 0.000 1.351 227 M HN 0.036 nan 8.290 nan 0.000 0.404 228 A N -0.685 122.085 122.820 -0.085 0.000 1.898 228 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 228 A C 2.329 179.897 177.584 -0.027 0.000 1.181 228 A CA 2.175 54.182 52.037 -0.049 0.000 0.620 228 A CB -1.034 17.932 19.000 -0.056 0.000 0.819 228 A HN 0.477 nan 8.150 nan 0.000 0.442 229 T N 0.213 114.744 114.554 -0.039 0.000 2.737 229 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 229 T C 2.229 176.947 174.700 0.030 0.000 1.038 229 T CA 1.544 63.635 62.100 -0.015 0.000 1.144 229 T CB -0.439 68.407 68.868 -0.037 0.000 0.866 229 T HN 0.583 nan 8.240 nan 0.000 0.434 230 A N 1.154 124.021 122.820 0.079 0.000 1.978 230 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 230 A C 2.512 180.135 177.584 0.065 0.000 1.170 230 A CA 1.839 53.951 52.037 0.125 0.000 0.636 230 A CB -0.825 18.319 19.000 0.239 0.000 0.810 230 A HN 0.515 nan 8.150 nan 0.000 0.448 231 A N -0.887 121.956 122.820 0.038 0.000 1.935 231 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 231 A C 2.403 179.994 177.584 0.011 0.000 1.178 231 A CA 1.609 53.656 52.037 0.016 0.000 0.640 231 A CB -0.606 18.395 19.000 0.002 0.000 0.825 231 A HN 0.435 nan 8.150 nan 0.000 0.447 232 S N -0.672 115.033 115.700 0.009 0.000 2.338 232 S HA 0.004 4.474 4.470 -0.000 0.000 0.218 232 S C 1.247 175.854 174.600 0.012 0.000 1.032 232 S CA 1.202 59.405 58.200 0.006 0.000 0.999 232 S CB -0.232 62.968 63.200 -0.000 0.000 0.905 232 S HN 0.539 nan 8.310 nan 0.000 0.439 233 S N -0.734 114.978 115.700 0.020 0.000 2.671 233 S HA 0.458 4.928 4.470 -0.000 0.000 0.299 233 S C 0.415 175.038 174.600 0.038 0.000 1.116 233 S CA -0.730 57.484 58.200 0.024 0.000 0.912 233 S CB 1.778 64.989 63.200 0.019 0.000 1.130 233 S HN 0.143 nan 8.310 nan 0.000 0.501 234 S N 1.307 117.029 115.700 0.036 0.000 2.593 234 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 234 S C 1.833 176.464 174.600 0.053 0.000 0.966 234 S CA 0.607 58.835 58.200 0.047 0.000 0.914 234 S CB -0.216 63.007 63.200 0.039 0.000 0.776 234 S HN 0.779 nan 8.310 nan 0.000 0.523 235 S N 1.309 117.036 115.700 0.044 0.000 2.419 235 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 235 S C 1.262 175.895 174.600 0.055 0.000 1.019 235 S CA 0.781 59.004 58.200 0.037 0.000 0.982 235 S CB -0.284 62.929 63.200 0.022 0.000 0.789 235 S HN 0.327 nan 8.310 nan 0.000 0.490 236 L N 1.386 122.665 121.223 0.093 0.000 2.607 236 L HA 0.431 4.771 4.340 -0.000 0.000 0.228 236 L C 0.505 177.479 176.870 0.174 0.000 1.123 236 L CA 0.242 55.175 54.840 0.155 0.000 0.890 236 L CB -0.705 41.508 42.059 0.255 0.000 1.103 236 L HN 0.344 nan 8.230 nan 0.000 0.468 237 E N 0.317 120.591 120.200 0.123 0.000 2.283 237 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 237 E C -0.119 176.544 176.600 0.105 0.000 1.027 237 E CA -0.420 56.051 56.400 0.117 0.000 0.843 237 E CB 1.229 30.986 29.700 0.094 0.000 1.062 237 E HN -0.109 nan 8.360 nan 0.000 0.401 238 K N 1.348 121.817 120.400 0.116 0.000 2.316 238 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 238 K C -0.507 176.163 176.600 0.117 0.000 0.934 238 K CA -0.682 55.671 56.287 0.109 0.000 0.802 238 K CB 2.198 34.772 32.500 0.123 0.000 1.171 238 K HN 0.357 nan 8.250 nan 0.000 0.426 239 S N 1.238 116.999 115.700 0.101 0.000 2.568 239 S HA 0.150 4.620 4.470 -0.000 0.000 0.282 239 S C -0.864 173.834 174.600 0.163 0.000 1.338 239 S CA 0.117 58.379 58.200 0.103 0.000 1.045 239 S CB 0.044 63.278 63.200 0.057 0.000 0.873 239 S HN 0.456 nan 8.310 nan 0.000 0.516 240 Y N 1.256 121.560 120.300 0.008 0.000 2.399 240 Y HA 0.289 4.839 4.550 -0.000 0.000 0.327 240 Y C -0.646 175.248 175.900 -0.010 0.000 1.111 240 Y CA -0.539 57.556 58.100 -0.008 0.000 1.047 240 Y CB 1.112 39.554 38.460 -0.030 0.000 1.259 240 Y HN 0.643 nan 8.280 nan 0.000 0.434 241 E N 6.801 126.671 120.200 -0.550 0.000 2.130 241 E HA 0.368 4.718 4.350 -0.000 0.000 0.284 241 E C -0.985 175.396 176.600 -0.364 0.000 1.018 241 E CA -0.459 55.737 56.400 -0.339 0.000 0.817 241 E CB 0.708 30.245 29.700 -0.270 0.000 1.078 241 E HN 0.705 nan 8.360 nan 0.000 0.396 242 L N 5.764 126.970 121.223 -0.028 0.000 2.436 242 L HA 0.162 4.502 4.340 -0.000 0.000 0.265 242 L C -1.462 175.420 176.870 0.019 0.000 1.168 242 L CA -1.706 53.193 54.840 0.098 0.000 0.815 242 L CB 0.154 42.295 42.059 0.137 0.000 1.109 242 L HN 0.478 nan 8.230 nan 0.000 0.462 243 P HA -0.225 nan 4.420 nan 0.000 0.218 243 P C 0.679 177.985 177.300 0.009 0.000 1.150 243 P CA 1.427 64.541 63.100 0.023 0.000 0.841 243 P CB -0.024 31.703 31.700 0.046 0.000 0.784 244 D N -2.289 118.121 120.400 0.016 0.000 2.328 244 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 244 D C 1.396 177.696 176.300 0.000 0.000 1.066 244 D CA 0.652 54.656 54.000 0.008 0.000 0.861 244 D CB -0.644 40.163 40.800 0.011 0.000 0.912 244 D HN 0.262 nan 8.370 nan 0.000 0.521 245 G N 0.350 109.145 108.800 -0.009 0.000 2.234 245 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 245 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 245 G C 0.154 175.048 174.900 -0.010 0.000 0.997 245 G CA 0.111 45.202 45.100 -0.016 0.000 0.623 245 G HN 0.538 nan 8.290 nan 0.000 0.514 246 Q N 1.108 120.911 119.800 0.004 0.000 2.271 246 Q HA 0.439 4.779 4.340 -0.000 0.000 0.273 246 Q C 0.091 176.103 176.000 0.020 0.000 1.051 246 Q CA -0.062 55.752 55.803 0.018 0.000 0.901 246 Q CB 0.809 29.563 28.738 0.026 0.000 1.174 246 Q HN 0.252 nan 8.270 nan 0.000 0.385 247 V N 6.805 126.734 119.914 0.025 0.000 2.509 247 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 247 V C 0.363 176.501 176.094 0.073 0.000 1.047 247 V CA -0.222 62.098 62.300 0.033 0.000 0.952 247 V CB 0.954 32.792 31.823 0.024 0.000 0.988 247 V HN 0.710 nan 8.190 nan 0.000 0.469 248 I N 1.485 122.108 120.570 0.088 0.000 3.108 248 I HA 0.854 5.023 4.170 -0.000 0.000 0.312 248 I C -0.363 175.834 176.117 0.133 0.000 1.095 248 I CA -0.574 60.779 61.300 0.089 0.000 1.000 248 I CB 2.576 40.454 38.000 -0.203 0.000 1.229 248 I HN 0.537 nan 8.210 nan 0.000 0.454 249 T N 3.377 118.060 114.554 0.216 0.000 2.824 249 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 249 T C -1.094 173.734 174.700 0.213 0.000 0.993 249 T CA -0.571 61.646 62.100 0.195 0.000 0.967 249 T CB 1.230 70.203 68.868 0.174 0.000 0.960 249 T HN 0.677 nan 8.240 nan 0.000 0.441 250 I N 4.308 124.961 120.570 0.138 0.000 2.436 250 I HA 0.697 4.867 4.170 -0.000 0.000 0.289 250 I C 0.451 176.623 176.117 0.093 0.000 1.010 250 I CA -0.376 60.985 61.300 0.101 0.000 1.098 250 I CB 1.374 39.388 38.000 0.025 0.000 1.266 250 I HN 0.860 nan 8.210 nan 0.000 0.434 251 G N 4.584 113.421 108.800 0.061 0.000 3.345 251 G HA2 0.028 3.988 3.960 -0.000 0.000 0.202 251 G HA3 0.028 3.988 3.960 -0.000 0.000 0.202 251 G C 0.658 175.535 174.900 -0.039 0.000 1.740 251 G CA 0.332 45.467 45.100 0.058 0.000 0.806 251 G HN 0.659 nan 8.290 nan 0.000 0.718 252 N N 1.579 120.186 118.700 -0.155 0.000 2.364 252 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 252 N C 1.669 176.627 175.510 -0.919 0.000 1.022 252 N CA 1.848 54.515 53.050 -0.639 0.000 0.883 252 N CB -0.383 37.865 38.487 -0.397 0.000 0.965 252 N HN 0.589 nan 8.380 nan 0.000 0.438 253 E N 1.384 121.328 120.200 -0.427 0.000 2.268 253 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 253 E C 1.522 177.951 176.600 -0.285 0.000 0.995 253 E CA 0.452 56.654 56.400 -0.329 0.000 0.836 253 E CB -0.446 29.125 29.700 -0.214 0.000 0.763 253 E HN 0.421 nan 8.360 nan 0.000 0.491 254 R N 0.251 120.611 120.500 -0.233 0.000 2.134 254 R HA -0.192 4.148 4.340 -0.000 0.000 0.248 254 R C 2.326 178.497 176.300 -0.214 0.000 1.143 254 R CA 2.615 58.660 56.100 -0.090 0.000 0.957 254 R CB -0.540 29.860 30.300 0.167 0.000 0.867 254 R HN 0.455 nan 8.270 nan 0.000 0.441 255 F N -1.889 117.876 119.950 -0.308 0.000 2.694 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.292 255 F C 1.841 177.641 175.800 0.000 0.000 1.121 255 F CA -0.494 57.269 58.000 -0.395 0.000 1.352 255 F CB -0.270 38.300 39.000 -0.717 0.000 1.107 255 F HN -0.307 nan 8.300 nan 0.000 0.597 256 R N 0.548 120.948 120.500 -0.166 0.000 2.096 256 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 256 R C 2.388 178.873 176.300 0.308 0.000 1.127 256 R CA 1.540 57.800 56.100 0.268 0.000 0.968 256 R CB -1.127 29.237 30.300 0.107 0.000 0.861 256 R HN 0.587 nan 8.270 nan 0.000 0.440 257 C N 1.890 121.264 119.300 0.124 0.000 2.418 257 C HA -0.042 4.418 4.460 -0.000 0.000 0.280 257 C C -0.446 174.577 174.990 0.054 0.000 1.223 257 C CA 0.921 60.064 59.018 0.208 0.000 1.736 257 C CB -1.139 26.633 27.740 0.054 0.000 2.056 257 C HN 0.290 nan 8.230 nan 0.000 0.459 258 P HA -0.075 nan 4.420 nan 0.000 0.230 258 P C 1.114 178.288 177.300 -0.209 0.000 1.158 258 P CA 1.655 64.492 63.100 -0.437 0.000 0.769 258 P CB -0.345 30.743 31.700 -1.020 0.000 0.807 259 E N 0.696 120.820 120.200 -0.128 0.000 2.209 259 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 259 E C 1.607 177.907 176.600 -0.500 0.000 0.993 259 E CA 1.658 57.898 56.400 -0.267 0.000 0.819 259 E CB -1.318 28.127 29.700 -0.425 0.000 0.745 259 E HN 0.141 nan 8.360 nan 0.000 0.477 260 T N 0.689 114.974 114.554 -0.449 0.000 2.822 260 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 260 T C 1.712 176.186 174.700 -0.376 0.000 1.064 260 T CA 1.327 63.121 62.100 -0.511 0.000 1.131 260 T CB -0.233 68.422 68.868 -0.354 0.000 0.858 260 T HN 0.183 nan 8.240 nan 0.000 0.483 261 L N -0.747 120.298 121.223 -0.297 0.000 2.141 261 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 261 L C 2.077 178.688 176.870 -0.431 0.000 1.094 261 L CA 1.256 55.886 54.840 -0.349 0.000 0.763 261 L CB -0.443 41.377 42.059 -0.398 0.000 0.908 261 L HN 0.233 nan 8.230 nan 0.000 0.437 262 F N -0.790 119.007 119.950 -0.254 0.000 2.387 262 F HA 0.034 4.561 4.527 -0.000 0.000 0.294 262 F C 1.170 176.839 175.800 -0.219 0.000 1.093 262 F CA 0.416 58.301 58.000 -0.191 0.000 1.420 262 F CB 0.215 39.010 39.000 -0.341 0.000 1.086 262 F HN 0.004 nan 8.300 nan 0.000 0.531 263 Q N 0.619 120.220 119.800 -0.332 0.000 2.798 263 Q HA 0.201 4.541 4.340 -0.000 0.000 0.250 263 Q C -2.164 173.556 176.000 -0.467 0.000 1.006 263 Q CA -1.582 53.945 55.803 -0.461 0.000 0.759 263 Q CB 1.146 29.359 28.738 -0.875 0.000 1.201 263 Q HN 0.060 nan 8.270 nan 0.000 0.486 264 P HA -0.177 nan 4.420 nan 0.000 0.228 264 P C 1.344 178.574 177.300 -0.116 0.000 1.151 264 P CA 1.110 64.090 63.100 -0.200 0.000 0.770 264 P CB 0.221 31.831 31.700 -0.150 0.000 0.786 265 S N -1.634 114.033 115.700 -0.055 0.000 2.440 265 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 265 S C 1.821 176.510 174.600 0.148 0.000 1.010 265 S CA 0.868 59.097 58.200 0.048 0.000 0.972 265 S CB -1.878 61.373 63.200 0.084 0.000 0.774 265 S HN 0.185 nan 8.310 nan 0.000 0.501 266 F N 2.019 121.851 119.950 -0.197 0.000 2.202 266 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 266 F C 1.872 177.465 175.800 -0.344 0.000 1.082 266 F CA 0.783 58.614 58.000 -0.280 0.000 1.313 266 F CB -0.182 38.525 39.000 -0.488 0.000 1.024 266 F HN 0.345 nan 8.300 nan 0.000 0.495 267 I N -2.508 117.985 120.570 -0.128 0.000 3.856 267 I HA 0.493 4.663 4.170 -0.000 0.000 0.333 267 I C 0.960 177.051 176.117 -0.044 0.000 1.525 267 I CA 0.192 61.423 61.300 -0.114 0.000 1.173 267 I CB -0.160 37.743 38.000 -0.160 0.000 1.175 267 I HN 0.112 nan 8.210 nan 0.000 0.424 268 G N 2.093 110.883 108.800 -0.017 0.000 2.221 268 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 268 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 268 G C -0.106 174.782 174.900 -0.020 0.000 1.041 268 G CA 0.348 45.443 45.100 -0.007 0.000 0.807 268 G HN 0.533 nan 8.290 nan 0.000 0.502 269 M N -0.737 118.842 119.600 -0.034 0.000 2.404 269 M HA 0.400 4.880 4.480 -0.000 0.000 0.338 269 M C 1.010 177.287 176.300 -0.039 0.000 1.150 269 M CA -0.475 54.798 55.300 -0.044 0.000 1.016 269 M CB 1.550 34.110 32.600 -0.068 0.000 1.672 269 M HN 0.142 nan 8.290 nan 0.000 0.448 270 E N 0.452 120.631 120.200 -0.035 0.000 2.474 270 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 270 E C -0.268 176.308 176.600 -0.040 0.000 1.039 270 E CA -0.164 56.219 56.400 -0.029 0.000 0.881 270 E CB 0.597 30.286 29.700 -0.019 0.000 0.970 270 E HN 0.608 nan 8.360 nan 0.000 0.486 271 S N 1.317 116.984 115.700 -0.056 0.000 2.584 271 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 271 S C 0.294 174.846 174.600 -0.080 0.000 1.346 271 S CA -0.491 57.667 58.200 -0.069 0.000 1.018 271 S CB 1.028 64.178 63.200 -0.083 0.000 0.899 271 S HN 0.298 nan 8.310 nan 0.000 0.542 272 A N 1.883 124.650 122.820 -0.088 0.000 2.511 272 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 272 A C 1.007 178.506 177.584 -0.142 0.000 1.069 272 A CA -0.004 51.964 52.037 -0.115 0.000 0.763 272 A CB -0.537 18.392 19.000 -0.119 0.000 1.001 272 A HN 0.924 nan 8.150 nan 0.000 0.498 273 G N 0.753 109.466 108.800 -0.144 0.000 2.667 273 G HA2 0.349 4.309 3.960 -0.000 0.000 0.250 273 G HA3 0.349 4.309 3.960 -0.000 0.000 0.250 273 G C 1.086 175.881 174.900 -0.175 0.000 1.212 273 G CA -0.014 45.017 45.100 -0.114 0.000 0.874 273 G HN 1.235 nan 8.290 nan 0.000 0.561 274 I N -1.525 118.904 120.570 -0.235 0.000 2.454 274 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 274 I C 2.254 178.306 176.117 -0.108 0.000 1.156 274 I CA 1.756 62.907 61.300 -0.248 0.000 1.433 274 I CB -0.576 37.185 38.000 -0.398 0.000 1.082 274 I HN 0.644 nan 8.210 nan 0.000 0.432 275 H N 1.487 120.466 119.070 -0.152 0.000 2.389 275 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 275 H C 1.525 176.898 175.328 0.075 0.000 1.081 275 H CA 1.644 57.725 56.048 0.055 0.000 1.345 275 H CB -0.822 29.068 29.762 0.213 0.000 1.393 275 H HN 0.533 nan 8.280 nan 0.000 0.520 276 E N 0.632 120.508 120.200 -0.540 0.000 2.107 276 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 276 E C 2.428 178.973 176.600 -0.092 0.000 0.982 276 E CA 1.647 57.862 56.400 -0.310 0.000 0.809 276 E CB 0.084 29.540 29.700 -0.408 0.000 0.756 276 E HN 0.724 nan 8.360 nan 0.000 0.459 277 T N -1.210 113.272 114.554 -0.120 0.000 2.788 277 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 277 T C 2.064 176.734 174.700 -0.050 0.000 1.044 277 T CA 1.612 63.663 62.100 -0.082 0.000 1.139 277 T CB -0.609 68.200 68.868 -0.099 0.000 0.867 277 T HN -0.040 nan 8.240 nan 0.000 0.454 278 T N 0.902 115.445 114.554 -0.019 0.000 2.674 278 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 278 T C 1.491 176.198 174.700 0.012 0.000 1.039 278 T CA 1.567 63.669 62.100 0.003 0.000 1.150 278 T CB -0.706 68.191 68.868 0.049 0.000 0.864 278 T HN 0.505 nan 8.240 nan 0.000 0.427 279 Y N 2.467 122.741 120.300 -0.043 0.000 2.097 279 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 279 Y C 2.113 177.981 175.900 -0.054 0.000 1.152 279 Y CA 1.400 59.488 58.100 -0.020 0.000 1.136 279 Y CB -0.933 37.546 38.460 0.032 0.000 0.975 279 Y HN 0.288 nan 8.280 nan 0.000 0.498 280 N N -0.941 117.684 118.700 -0.126 0.000 2.094 280 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 280 N C 2.094 177.469 175.510 -0.225 0.000 1.023 280 N CA 1.333 54.255 53.050 -0.212 0.000 0.857 280 N CB -0.387 38.047 38.487 -0.089 0.000 1.013 280 N HN 0.334 nan 8.380 nan 0.000 0.426 281 S N 0.985 116.580 115.700 -0.174 0.000 2.355 281 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 281 S C 1.918 176.385 174.600 -0.222 0.000 1.031 281 S CA 0.700 58.794 58.200 -0.176 0.000 0.993 281 S CB -0.233 62.890 63.200 -0.129 0.000 0.859 281 S HN 0.211 nan 8.310 nan 0.000 0.453 282 I N 1.440 121.853 120.570 -0.262 0.000 2.208 282 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 282 I C 2.345 178.294 176.117 -0.279 0.000 1.097 282 I CA 1.097 62.208 61.300 -0.315 0.000 1.363 282 I CB -0.337 37.349 38.000 -0.524 0.000 1.051 282 I HN 0.365 nan 8.210 nan 0.000 0.413 283 M N 0.095 119.484 119.600 -0.352 0.000 2.374 283 M HA -0.112 4.367 4.480 -0.000 0.000 0.264 283 M C 1.924 178.121 176.300 -0.171 0.000 1.067 283 M CA 1.332 56.453 55.300 -0.299 0.000 1.103 283 M CB -0.876 31.435 32.600 -0.482 0.000 1.402 283 M HN 0.135 nan 8.290 nan 0.000 0.444 284 K N -0.322 119.979 120.400 -0.165 0.000 2.432 284 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 284 K C 0.573 177.174 176.600 0.001 0.000 1.038 284 K CA 0.213 56.446 56.287 -0.090 0.000 0.986 284 K CB -0.094 32.310 32.500 -0.161 0.000 0.782 284 K HN 0.338 nan 8.250 nan 0.000 0.485 285 C N 1.219 120.489 119.300 -0.051 0.000 2.335 285 C HA 0.228 4.688 4.460 -0.000 0.000 0.363 285 C C 0.811 175.802 174.990 0.002 0.000 1.198 285 C CA -1.393 57.637 59.018 0.019 0.000 2.279 285 C CB 1.034 28.739 27.740 -0.059 0.000 2.334 285 C HN 0.390 nan 8.230 nan 0.000 0.559 286 D N 0.870 121.266 120.400 -0.007 0.000 2.443 286 D HA 0.025 4.665 4.640 -0.000 0.000 0.239 286 D C 1.309 177.584 176.300 -0.043 0.000 1.136 286 D CA 0.059 54.036 54.000 -0.039 0.000 0.879 286 D CB 0.626 41.378 40.800 -0.080 0.000 1.195 286 D HN 0.612 nan 8.370 nan 0.000 0.443 287 I N 0.474 121.029 120.570 -0.024 0.000 2.423 287 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 287 I C 1.416 177.530 176.117 -0.006 0.000 1.151 287 I CA 1.110 62.410 61.300 -0.001 0.000 1.421 287 I CB -0.212 37.794 38.000 0.009 0.000 1.079 287 I HN 0.204 nan 8.210 nan 0.000 0.431 288 D N 1.527 121.903 120.400 -0.040 0.000 2.312 288 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 288 D C 1.841 178.099 176.300 -0.070 0.000 0.964 288 D CA 1.346 55.316 54.000 -0.050 0.000 0.877 288 D CB -0.013 40.741 40.800 -0.077 0.000 0.924 288 D HN 0.768 nan 8.370 nan 0.000 0.515 289 I N -4.168 116.340 120.570 -0.103 0.000 4.227 289 I HA 0.289 4.459 4.170 -0.000 0.000 0.334 289 I C 1.716 177.840 176.117 0.012 0.000 1.341 289 I CA -0.418 60.822 61.300 -0.100 0.000 1.123 289 I CB 0.226 38.023 38.000 -0.338 0.000 1.097 289 I HN -0.274 nan 8.210 nan 0.000 0.399 290 R N 2.199 122.712 120.500 0.023 0.000 2.105 290 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 290 R C 1.984 178.409 176.300 0.208 0.000 1.135 290 R CA 1.664 57.801 56.100 0.061 0.000 0.967 290 R CB -0.295 30.076 30.300 0.118 0.000 0.861 290 R HN 0.423 nan 8.270 nan 0.000 0.442 291 K N 0.384 120.907 120.400 0.205 0.000 2.063 291 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 291 K C 1.516 178.231 176.600 0.192 0.000 1.048 291 K CA 1.539 57.956 56.287 0.217 0.000 0.928 291 K CB -0.074 32.504 32.500 0.129 0.000 0.713 291 K HN 0.185 nan 8.250 nan 0.000 0.442 292 D N 0.536 121.028 120.400 0.153 0.000 2.178 292 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 292 D C 1.812 178.184 176.300 0.119 0.000 0.974 292 D CA 0.791 54.877 54.000 0.144 0.000 0.841 292 D CB 0.060 40.979 40.800 0.198 0.000 0.953 292 D HN 0.007 nan 8.370 nan 0.000 0.478 293 L N -0.120 121.156 121.223 0.088 0.000 2.068 293 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 293 L C 2.105 178.980 176.870 0.009 0.000 1.076 293 L CA 1.238 56.083 54.840 0.008 0.000 0.753 293 L CB -1.248 40.753 42.059 -0.095 0.000 0.910 293 L HN 0.040 nan 8.230 nan 0.000 0.439 294 Y N -0.130 120.206 120.300 0.059 0.000 2.241 294 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 294 Y C 2.354 178.286 175.900 0.055 0.000 1.166 294 Y CA 1.299 59.436 58.100 0.063 0.000 1.203 294 Y CB -0.702 37.797 38.460 0.065 0.000 0.977 294 Y HN 0.200 nan 8.280 nan 0.000 0.529 295 A N -1.022 121.923 122.820 0.207 0.000 2.251 295 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 295 A C 0.631 178.270 177.584 0.091 0.000 1.187 295 A CA 0.343 52.458 52.037 0.130 0.000 0.823 295 A CB -0.138 18.925 19.000 0.106 0.000 0.846 295 A HN 0.341 nan 8.150 nan 0.000 0.486 296 N N 0.550 119.300 118.700 0.083 0.000 2.651 296 N HA 0.075 4.814 4.740 -0.000 0.000 0.277 296 N C -1.415 174.122 175.510 0.044 0.000 1.787 296 N CA -0.166 52.916 53.050 0.053 0.000 0.818 296 N CB 0.278 38.789 38.487 0.041 0.000 1.316 296 N HN 0.271 nan 8.380 nan 0.000 0.503 297 N N 0.452 119.186 118.700 0.056 0.000 2.415 297 N HA 0.227 4.967 4.740 -0.000 0.000 0.246 297 N C -0.932 174.605 175.510 0.045 0.000 1.078 297 N CA -0.043 53.037 53.050 0.050 0.000 0.942 297 N CB 0.859 39.392 38.487 0.077 0.000 1.140 297 N HN -0.056 nan 8.380 nan 0.000 0.501 298 V N 4.749 124.683 119.914 0.033 0.000 2.384 298 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 298 V C 0.173 176.287 176.094 0.033 0.000 1.020 298 V CA -0.596 61.723 62.300 0.032 0.000 0.850 298 V CB 1.326 33.163 31.823 0.024 0.000 0.987 298 V HN 0.633 nan 8.190 nan 0.000 0.436 299 M N 4.428 124.051 119.600 0.037 0.000 2.318 299 M HA 0.610 5.090 4.480 -0.000 0.000 0.347 299 M C -0.021 176.297 176.300 0.031 0.000 1.175 299 M CA -0.013 55.309 55.300 0.037 0.000 1.075 299 M CB 1.901 34.529 32.600 0.047 0.000 1.614 299 M HN 0.791 nan 8.290 nan 0.000 0.456 300 S N 1.151 116.869 115.700 0.030 0.000 2.579 300 S HA 0.973 5.443 4.470 -0.000 0.000 0.272 300 S C -0.436 174.178 174.600 0.023 0.000 1.141 300 S CA -0.257 57.961 58.200 0.028 0.000 0.843 300 S CB 2.000 65.227 63.200 0.045 0.000 1.122 300 S HN 1.329 nan 8.310 nan 0.000 0.468 301 G N -0.021 108.786 108.800 0.011 0.000 2.663 301 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 301 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 301 G C 0.694 175.564 174.900 -0.050 0.000 1.246 301 G CA -0.096 45.006 45.100 0.003 0.000 0.795 301 G HN 1.775 nan 8.290 nan 0.000 0.627 302 G N -0.767 107.992 108.800 -0.068 0.000 2.442 302 G HA2 0.006 3.966 3.960 -0.000 0.000 0.219 302 G HA3 0.006 3.966 3.960 -0.000 0.000 0.219 302 G C 1.701 176.531 174.900 -0.117 0.000 1.141 302 G CA 2.288 47.312 45.100 -0.127 0.000 0.763 302 G HN 1.359 nan 8.290 nan 0.000 0.554 303 T N 0.723 115.257 114.554 -0.034 0.000 3.118 303 T HA 0.003 4.352 4.350 -0.000 0.000 0.260 303 T C 2.376 177.151 174.700 0.125 0.000 1.139 303 T CA 1.418 63.550 62.100 0.055 0.000 1.085 303 T CB -0.173 68.757 68.868 0.104 0.000 0.934 303 T HN 0.539 nan 8.240 nan 0.000 0.518 304 T N -0.676 113.905 114.554 0.045 0.000 3.219 304 T HA 0.186 4.536 4.350 -0.000 0.000 0.249 304 T C 1.583 176.311 174.700 0.047 0.000 1.099 304 T CA -0.078 62.073 62.100 0.084 0.000 0.988 304 T CB -0.289 68.608 68.868 0.049 0.000 0.999 304 T HN 0.052 nan 8.240 nan 0.000 0.550 305 M N 0.669 120.208 119.600 -0.102 0.000 2.595 305 M HA 0.271 4.751 4.480 -0.000 0.000 0.248 305 M C -0.390 175.825 176.300 -0.142 0.000 1.119 305 M CA -0.407 54.795 55.300 -0.163 0.000 1.079 305 M CB -0.970 31.477 32.600 -0.256 0.000 1.472 305 M HN 0.323 nan 8.290 nan 0.000 0.501 306 Y N 1.716 122.049 120.300 0.055 0.000 2.721 306 Y HA 0.054 4.604 4.550 -0.000 0.000 0.329 306 Y C -1.661 174.303 175.900 0.108 0.000 1.211 306 Y CA -1.829 56.328 58.100 0.095 0.000 1.512 306 Y CB -0.872 37.659 38.460 0.118 0.000 1.249 306 Y HN 0.101 nan 8.280 nan 0.000 0.549 307 P HA -0.001 nan 4.420 nan 0.000 0.263 307 P C 0.858 178.304 177.300 0.244 0.000 1.175 307 P CA 1.724 64.940 63.100 0.194 0.000 0.761 307 P CB 0.529 32.327 31.700 0.164 0.000 0.794 308 G N 2.614 111.512 108.800 0.163 0.000 2.199 308 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 308 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 308 G C 0.907 175.888 174.900 0.136 0.000 0.982 308 G CA 0.232 45.419 45.100 0.144 0.000 0.632 308 G HN 0.563 nan 8.290 nan 0.000 0.529 309 I N 0.879 121.560 120.570 0.185 0.000 2.315 309 I HA 0.135 4.305 4.170 -0.000 0.000 0.248 309 I C 2.897 179.127 176.117 0.188 0.000 1.117 309 I CA 2.078 63.513 61.300 0.225 0.000 1.404 309 I CB -0.225 37.946 38.000 0.285 0.000 1.071 309 I HN 0.348 nan 8.210 nan 0.000 0.419 310 A N 0.335 123.237 122.820 0.136 0.000 1.877 310 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 310 A C 1.924 179.559 177.584 0.085 0.000 1.186 310 A CA 2.103 54.205 52.037 0.108 0.000 0.620 310 A CB -0.795 18.253 19.000 0.081 0.000 0.822 310 A HN 0.431 nan 8.150 nan 0.000 0.443 311 D N -0.728 119.708 120.400 0.060 0.000 2.116 311 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 311 D C 2.114 178.415 176.300 0.001 0.000 0.998 311 D CA 1.685 55.702 54.000 0.028 0.000 0.836 311 D CB -0.245 40.565 40.800 0.018 0.000 0.951 311 D HN 0.366 nan 8.370 nan 0.000 0.449 312 R N 0.213 120.701 120.500 -0.021 0.000 2.075 312 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 312 R C 2.032 178.290 176.300 -0.069 0.000 1.126 312 R CA 1.119 57.128 56.100 -0.152 0.000 0.963 312 R CB -0.755 29.329 30.300 -0.359 0.000 0.858 312 R HN 0.108 nan 8.270 nan 0.000 0.435 313 M N 0.450 120.128 119.600 0.131 0.000 2.117 313 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 313 M C 2.104 178.489 176.300 0.140 0.000 1.065 313 M CA 1.985 57.428 55.300 0.238 0.000 1.114 313 M CB -0.431 32.324 32.600 0.259 0.000 1.361 313 M HN 0.302 nan 8.290 nan 0.000 0.408 314 Q N 0.244 120.099 119.800 0.091 0.000 2.084 314 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 314 Q C 2.033 178.060 176.000 0.044 0.000 0.978 314 Q CA 2.451 58.297 55.803 0.072 0.000 0.844 314 Q CB -0.365 28.404 28.738 0.052 0.000 0.898 314 Q HN 0.645 nan 8.270 nan 0.000 0.426 315 K N -0.354 120.052 120.400 0.010 0.000 2.026 315 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 315 K C 1.784 178.378 176.600 -0.010 0.000 1.048 315 K CA 1.638 57.913 56.287 -0.019 0.000 0.929 315 K CB -0.096 32.368 32.500 -0.060 0.000 0.713 315 K HN 0.165 nan 8.250 nan 0.000 0.439 316 E N 0.906 121.108 120.200 0.003 0.000 2.047 316 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 316 E C 2.138 178.799 176.600 0.102 0.000 0.987 316 E CA 0.888 57.317 56.400 0.048 0.000 0.799 316 E CB -0.181 29.569 29.700 0.082 0.000 0.752 316 E HN 0.384 nan 8.360 nan 0.000 0.449 317 I N 1.416 122.070 120.570 0.139 0.000 2.286 317 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 317 I C 2.168 178.332 176.117 0.078 0.000 1.115 317 I CA 1.176 62.575 61.300 0.165 0.000 1.392 317 I CB -1.523 36.617 38.000 0.234 0.000 1.065 317 I HN 0.061 nan 8.210 nan 0.000 0.418 318 T N 1.373 115.949 114.554 0.037 0.000 2.746 318 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 318 T C 2.046 176.722 174.700 -0.040 0.000 1.039 318 T CA 1.535 63.626 62.100 -0.016 0.000 1.142 318 T CB -0.228 68.632 68.868 -0.012 0.000 0.866 318 T HN 0.460 nan 8.240 nan 0.000 0.444 319 A N 0.764 123.566 122.820 -0.031 0.000 1.969 319 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 319 A C 2.218 179.743 177.584 -0.099 0.000 1.169 319 A CA 1.104 53.111 52.037 -0.050 0.000 0.635 319 A CB -0.597 18.384 19.000 -0.033 0.000 0.810 319 A HN 0.481 nan 8.150 nan 0.000 0.445 320 L N -1.107 120.026 121.223 -0.150 0.000 2.249 320 L HA 0.171 4.511 4.340 -0.000 0.000 0.207 320 L C 1.645 178.320 176.870 -0.325 0.000 1.090 320 L CA 0.243 54.854 54.840 -0.382 0.000 0.802 320 L CB -0.358 41.297 42.059 -0.674 0.000 0.947 320 L HN 0.376 nan 8.230 nan 0.000 0.453 321 A N 0.061 122.807 122.820 -0.124 0.000 2.313 321 A HA 0.433 4.753 4.320 -0.000 0.000 0.261 321 A C -2.152 175.367 177.584 -0.108 0.000 1.090 321 A CA -1.133 50.854 52.037 -0.083 0.000 0.807 321 A CB -0.537 18.231 19.000 -0.387 0.000 1.055 321 A HN -0.049 nan 8.150 nan 0.000 0.492 322 P HA -0.003 nan 4.420 nan 0.000 0.265 322 P C 1.056 178.297 177.300 -0.099 0.000 1.187 322 P CA 0.767 63.822 63.100 -0.074 0.000 0.766 322 P CB 0.556 32.219 31.700 -0.062 0.000 0.820 323 S N 1.050 116.714 115.700 -0.060 0.000 2.402 323 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 323 S C 1.360 175.925 174.600 -0.057 0.000 1.030 323 S CA 1.940 60.109 58.200 -0.053 0.000 1.003 323 S CB -1.486 61.694 63.200 -0.033 0.000 0.813 323 S HN 0.619 nan 8.310 nan 0.000 0.477 324 T N -2.212 112.307 114.554 -0.057 0.000 3.105 324 T HA 0.446 4.796 4.350 -0.000 0.000 0.253 324 T C 0.261 174.922 174.700 -0.065 0.000 1.047 324 T CA -0.527 61.544 62.100 -0.049 0.000 0.944 324 T CB -0.329 68.521 68.868 -0.030 0.000 1.016 324 T HN 0.243 nan 8.240 nan 0.000 0.544 325 M N 2.979 122.509 119.600 -0.118 0.000 2.238 325 M HA 0.347 4.827 4.480 -0.000 0.000 0.350 325 M C 0.055 176.292 176.300 -0.105 0.000 1.321 325 M CA -0.768 54.433 55.300 -0.165 0.000 1.097 325 M CB 0.493 32.848 32.600 -0.408 0.000 1.713 325 M HN 0.018 nan 8.290 nan 0.000 0.455 326 K N 5.378 125.752 120.400 -0.043 0.000 2.349 326 K HA 0.443 4.763 4.320 -0.000 0.000 0.289 326 K C -1.470 175.147 176.600 0.029 0.000 1.064 326 K CA 0.353 56.640 56.287 0.000 0.000 0.947 326 K CB -0.146 32.370 32.500 0.026 0.000 1.007 326 K HN 0.718 nan 8.250 nan 0.000 0.478 327 I N 3.967 124.556 120.570 0.032 0.000 2.474 327 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 327 I C -0.497 175.668 176.117 0.081 0.000 1.005 327 I CA -0.861 60.492 61.300 0.088 0.000 1.113 327 I CB 2.009 40.053 38.000 0.074 0.000 1.289 327 I HN 0.519 nan 8.210 nan 0.000 0.436 328 K N 6.405 126.866 120.400 0.101 0.000 2.535 328 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 328 K C -1.808 174.842 176.600 0.083 0.000 0.942 328 K CA -0.569 55.764 56.287 0.077 0.000 0.798 328 K CB 1.638 34.175 32.500 0.062 0.000 1.267 328 K HN 0.410 nan 8.250 nan 0.000 0.434 329 I N 5.535 126.149 120.570 0.073 0.000 2.362 329 I HA 0.338 4.507 4.170 -0.000 0.000 0.289 329 I C -0.323 175.828 176.117 0.056 0.000 0.994 329 I CA -0.858 60.486 61.300 0.073 0.000 1.158 329 I CB 1.081 39.132 38.000 0.085 0.000 1.315 329 I HN 0.562 nan 8.210 nan 0.000 0.451 330 I N 5.537 126.136 120.570 0.049 0.000 2.312 330 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 330 I C 0.435 176.575 176.117 0.037 0.000 1.008 330 I CA 0.001 61.323 61.300 0.037 0.000 1.226 330 I CB 1.576 39.593 38.000 0.028 0.000 1.371 330 I HN 0.683 nan 8.210 nan 0.000 0.468 331 A N 8.016 130.857 122.820 0.035 0.000 2.709 331 A HA 0.712 5.032 4.320 -0.000 0.000 0.332 331 A C -2.557 175.040 177.584 0.022 0.000 1.241 331 A CA -1.407 50.650 52.037 0.033 0.000 0.782 331 A CB -0.270 18.758 19.000 0.046 0.000 1.109 331 A HN 0.389 nan 8.150 nan 0.000 0.472 332 P HA 0.180 nan 4.420 nan 0.000 0.265 332 P C -2.021 175.281 177.300 0.003 0.000 1.193 332 P CA -0.963 62.143 63.100 0.010 0.000 0.765 332 P CB 0.512 32.219 31.700 0.011 0.000 0.823 333 P HA -0.180 nan 4.420 nan 0.000 0.218 333 P C 0.769 178.058 177.300 -0.018 0.000 1.146 333 P CA 1.482 64.578 63.100 -0.007 0.000 0.813 333 P CB -0.073 31.626 31.700 -0.001 0.000 0.778 334 E N -0.053 120.144 120.200 -0.005 0.000 2.423 334 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 334 E C 1.347 177.944 176.600 -0.005 0.000 1.038 334 E CA -0.159 56.241 56.400 -0.001 0.000 1.011 334 E CB -0.559 29.162 29.700 0.035 0.000 1.118 334 E HN 0.393 nan 8.360 nan 0.000 0.451 335 R N 1.478 121.962 120.500 -0.026 0.000 2.237 335 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 335 R C 1.889 178.149 176.300 -0.067 0.000 1.080 335 R CA 1.045 57.133 56.100 -0.021 0.000 0.995 335 R CB -0.283 30.008 30.300 -0.014 0.000 0.875 335 R HN 0.027 nan 8.270 nan 0.000 0.462 336 K N 0.358 120.648 120.400 -0.183 0.000 2.063 336 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 336 K C 0.094 176.458 176.600 -0.393 0.000 1.048 336 K CA 1.376 57.426 56.287 -0.395 0.000 0.928 336 K CB 0.055 32.143 32.500 -0.687 0.000 0.713 336 K HN 0.294 nan 8.250 nan 0.000 0.442 337 Y N 0.253 120.580 120.300 0.044 0.000 2.736 337 Y HA 0.200 4.750 4.550 -0.000 0.000 0.293 337 Y C 1.310 177.303 175.900 0.154 0.000 1.062 337 Y CA -0.588 57.567 58.100 0.092 0.000 1.247 337 Y CB 0.171 38.663 38.460 0.054 0.000 1.200 337 Y HN 0.129 nan 8.280 nan 0.000 0.552 338 S N -2.269 113.551 115.700 0.201 0.000 2.423 338 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 338 S C 1.882 176.584 174.600 0.170 0.000 1.014 338 S CA 1.122 59.419 58.200 0.163 0.000 0.965 338 S CB -0.718 62.537 63.200 0.092 0.000 0.785 338 S HN 0.211 nan 8.310 nan 0.000 0.495 339 V N 0.515 120.539 119.914 0.182 0.000 2.287 339 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 339 V C 2.162 178.340 176.094 0.140 0.000 1.053 339 V CA 2.124 64.513 62.300 0.147 0.000 1.027 339 V CB -0.962 30.948 31.823 0.144 0.000 0.646 339 V HN 0.755 nan 8.190 nan 0.000 0.447 340 W N 0.285 121.628 121.300 0.072 0.000 2.358 340 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 340 W C 2.238 178.781 176.519 0.040 0.000 1.208 340 W CA 1.728 59.094 57.345 0.034 0.000 1.274 340 W CB -0.141 29.319 29.460 0.001 0.000 1.138 340 W HN 0.178 nan 8.180 nan 0.000 0.515 341 I N 0.376 121.147 120.570 0.335 0.000 2.252 341 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 341 I C 2.660 178.771 176.117 -0.010 0.000 1.102 341 I CA 1.482 62.908 61.300 0.210 0.000 1.385 341 I CB -1.271 36.888 38.000 0.265 0.000 1.064 341 I HN 0.158 nan 8.210 nan 0.000 0.414 342 G N 0.651 109.467 108.800 0.027 0.000 2.440 342 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.218 342 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.218 342 G C 1.723 176.585 174.900 -0.064 0.000 1.154 342 G CA 0.904 46.044 45.100 0.066 0.000 0.767 342 G HN 0.499 nan 8.290 nan 0.000 0.552 343 G N 0.336 108.999 108.800 -0.228 0.000 2.446 343 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 343 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 343 G C 2.099 176.711 174.900 -0.479 0.000 1.168 343 G CA 1.643 46.504 45.100 -0.397 0.000 0.771 343 G HN 0.518 nan 8.290 nan 0.000 0.551 344 S N 0.231 115.567 115.700 -0.607 0.000 2.359 344 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 344 S C 2.429 176.899 174.600 -0.217 0.000 1.035 344 S CA 1.318 59.231 58.200 -0.478 0.000 1.018 344 S CB -0.299 62.586 63.200 -0.525 0.000 0.876 344 S HN 0.374 nan 8.310 nan 0.000 0.448 345 I N 0.846 121.336 120.570 -0.133 0.000 2.142 345 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 345 I C 2.397 178.476 176.117 -0.062 0.000 1.078 345 I CA 1.107 62.387 61.300 -0.033 0.000 1.343 345 I CB -0.455 37.560 38.000 0.025 0.000 1.046 345 I HN 0.317 nan 8.210 nan 0.000 0.405 346 L N 1.274 122.399 121.223 -0.163 0.000 2.012 346 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 346 L C 2.456 178.790 176.870 -0.893 0.000 1.073 346 L CA 2.259 56.767 54.840 -0.554 0.000 0.748 346 L CB -0.718 40.807 42.059 -0.890 0.000 0.891 346 L HN 0.223 nan 8.230 nan 0.000 0.431 347 A N -2.202 120.158 122.820 -0.766 0.000 2.172 347 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 347 A C 2.233 179.825 177.584 0.014 0.000 1.154 347 A CA 1.531 53.324 52.037 -0.406 0.000 0.701 347 A CB -0.516 18.420 19.000 -0.106 0.000 0.789 347 A HN 0.533 nan 8.150 nan 0.000 0.465 348 S N -0.777 114.899 115.700 -0.039 0.000 2.492 348 S HA 0.293 4.763 4.470 -0.000 0.000 0.218 348 S C 0.558 175.199 174.600 0.069 0.000 1.016 348 S CA -0.205 58.027 58.200 0.053 0.000 0.916 348 S CB -0.057 63.161 63.200 0.031 0.000 0.791 348 S HN 0.455 nan 8.310 nan 0.000 0.513 349 L N 1.577 122.826 121.223 0.044 0.000 2.375 349 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 349 L C 1.782 178.717 176.870 0.109 0.000 1.107 349 L CA -0.333 54.548 54.840 0.069 0.000 0.806 349 L CB 1.056 43.151 42.059 0.062 0.000 1.146 349 L HN 0.193 nan 8.230 nan 0.000 0.447 350 S N 1.138 116.891 115.700 0.088 0.000 2.374 350 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 350 S C 1.571 176.222 174.600 0.084 0.000 1.037 350 S CA 2.222 60.474 58.200 0.086 0.000 1.024 350 S CB -0.229 63.007 63.200 0.061 0.000 0.861 350 S HN 0.854 nan 8.310 nan 0.000 0.456 351 T N -0.118 114.483 114.554 0.078 0.000 2.951 351 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 351 T C 1.362 176.087 174.700 0.042 0.000 1.073 351 T CA 1.013 63.146 62.100 0.056 0.000 1.134 351 T CB -0.574 68.327 68.868 0.054 0.000 0.884 351 T HN 0.501 nan 8.240 nan 0.000 0.479 352 F N 1.804 121.681 119.950 -0.122 0.000 2.456 352 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 352 F C 2.364 178.019 175.800 -0.241 0.000 1.104 352 F CA 0.296 58.139 58.000 -0.263 0.000 1.435 352 F CB -0.373 38.404 39.000 -0.372 0.000 1.078 352 F HN 0.048 nan 8.300 nan 0.000 0.546 353 Q N 0.221 120.023 119.800 0.003 0.000 2.173 353 Q HA -0.308 4.032 4.340 -0.000 0.000 0.208 353 Q C 2.066 178.079 176.000 0.021 0.000 0.989 353 Q CA 2.149 58.025 55.803 0.121 0.000 0.872 353 Q CB -0.356 28.476 28.738 0.157 0.000 0.909 353 Q HN 0.674 nan 8.270 nan 0.000 0.420 354 Q N -0.900 118.842 119.800 -0.098 0.000 2.444 354 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 354 Q C 1.397 177.285 176.000 -0.186 0.000 0.948 354 Q CA 0.321 56.078 55.803 -0.077 0.000 0.946 354 Q CB 0.228 28.939 28.738 -0.045 0.000 1.027 354 Q HN 0.376 nan 8.270 nan 0.000 0.513 355 M N -0.699 118.593 119.600 -0.514 0.000 2.510 355 M HA 0.121 4.601 4.480 -0.000 0.000 0.256 355 M C -0.173 175.837 176.300 -0.484 0.000 1.132 355 M CA 0.105 55.035 55.300 -0.616 0.000 1.105 355 M CB -0.227 31.620 32.600 -1.256 0.000 1.375 355 M HN 0.172 nan 8.290 nan 0.000 0.477 356 W N 1.922 122.949 121.300 -0.455 0.000 2.231 356 W HA 0.099 4.759 4.660 -0.000 0.000 0.341 356 W C 0.057 176.585 176.519 0.015 0.000 1.298 356 W CA -0.394 56.863 57.345 -0.147 0.000 1.266 356 W CB 0.134 29.535 29.460 -0.098 0.000 1.172 356 W HN 0.004 nan 8.180 nan 0.000 0.568 357 I N 3.398 124.218 120.570 0.416 0.000 2.325 357 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 357 I C 0.836 177.186 176.117 0.388 0.000 1.019 357 I CA -0.407 61.088 61.300 0.325 0.000 1.302 357 I CB 0.504 38.707 38.000 0.338 0.000 1.401 357 I HN 0.331 nan 8.210 nan 0.000 0.485 358 T N 1.696 116.378 114.554 0.214 0.000 2.918 358 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 358 T C 0.968 175.656 174.700 -0.021 0.000 1.001 358 T CA -0.808 61.380 62.100 0.147 0.000 1.041 358 T CB 1.786 70.691 68.868 0.061 0.000 1.028 358 T HN 0.510 nan 8.240 nan 0.000 0.511 359 K N 0.373 120.764 120.400 -0.015 0.000 2.074 359 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 359 K C 2.332 178.812 176.600 -0.200 0.000 1.048 359 K CA 1.572 57.691 56.287 -0.280 0.000 0.926 359 K CB -0.582 31.905 32.500 -0.021 0.000 0.713 359 K HN 0.663 nan 8.250 nan 0.000 0.444 360 Q N 0.521 120.266 119.800 -0.093 0.000 2.096 360 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 360 Q C 1.905 177.851 176.000 -0.090 0.000 0.982 360 Q CA 1.905 57.664 55.803 -0.073 0.000 0.850 360 Q CB -0.037 28.676 28.738 -0.042 0.000 0.901 360 Q HN 0.529 nan 8.270 nan 0.000 0.422 361 E N -0.785 119.368 120.200 -0.080 0.000 2.077 361 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 361 E C 1.794 178.324 176.600 -0.117 0.000 0.989 361 E CA 1.221 57.580 56.400 -0.069 0.000 0.800 361 E CB -0.282 29.409 29.700 -0.016 0.000 0.746 361 E HN 0.368 nan 8.360 nan 0.000 0.452 362 Y N 2.104 122.193 120.300 -0.353 0.000 2.181 362 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 362 Y C 1.653 177.377 175.900 -0.293 0.000 1.146 362 Y CA 1.727 59.566 58.100 -0.435 0.000 1.164 362 Y CB -0.049 37.783 38.460 -1.048 0.000 0.982 362 Y HN -0.055 nan 8.280 nan 0.000 0.515 363 D N 0.274 120.523 120.400 -0.252 0.000 2.149 363 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 363 D C 1.881 178.039 176.300 -0.236 0.000 0.990 363 D CA 1.863 55.724 54.000 -0.232 0.000 0.839 363 D CB -0.167 40.572 40.800 -0.102 0.000 0.948 363 D HN 0.609 nan 8.370 nan 0.000 0.460 364 E N -0.468 119.621 120.200 -0.186 0.000 2.230 364 E HA 0.095 4.445 4.350 -0.000 0.000 0.192 364 E C 1.600 178.106 176.600 -0.155 0.000 0.987 364 E CA 0.695 57.011 56.400 -0.140 0.000 0.841 364 E CB 0.278 29.922 29.700 -0.094 0.000 0.783 364 E HN 0.181 nan 8.360 nan 0.000 0.481 365 A N 0.539 123.240 122.820 -0.198 0.000 2.192 365 A HA 0.464 4.784 4.320 -0.000 0.000 0.208 365 A C 1.054 178.506 177.584 -0.219 0.000 1.220 365 A CA 0.619 52.560 52.037 -0.161 0.000 0.900 365 A CB 0.345 19.281 19.000 -0.107 0.000 0.937 365 A HN 0.250 nan 8.150 nan 0.000 0.487 366 G N -0.389 108.165 108.800 -0.409 0.000 2.782 366 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.228 366 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.228 366 G C -1.682 173.047 174.900 -0.284 0.000 1.372 366 G CA -0.182 44.617 45.100 -0.501 0.000 0.862 366 G HN 0.086 nan 8.290 nan 0.000 0.547 367 P HA -0.003 nan 4.420 nan 0.000 0.222 367 P C 1.973 179.253 177.300 -0.033 0.000 1.147 367 P CA 2.063 65.243 63.100 0.133 0.000 0.790 367 P CB -0.092 31.707 31.700 0.165 0.000 0.780 368 S N -1.237 114.427 115.700 -0.059 0.000 2.522 368 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 368 S C 1.811 176.332 174.600 -0.132 0.000 0.986 368 S CA 0.145 58.286 58.200 -0.098 0.000 0.929 368 S CB -1.415 61.857 63.200 0.119 0.000 0.769 368 S HN -0.042 nan 8.310 nan 0.000 0.529 369 I N 1.901 122.424 120.570 -0.079 0.000 2.300 369 I HA -0.144 4.026 4.170 -0.000 0.000 0.252 369 I C 2.290 178.359 176.117 -0.080 0.000 1.119 369 I CA 0.853 62.127 61.300 -0.042 0.000 1.384 369 I CB -0.487 37.512 38.000 -0.002 0.000 1.062 369 I HN 0.289 nan 8.210 nan 0.000 0.426 370 V N 0.254 120.061 119.914 -0.179 0.000 2.720 370 V HA -0.330 3.790 4.120 -0.000 0.000 0.256 370 V C 2.145 178.112 176.094 -0.212 0.000 1.082 370 V CA 2.369 64.543 62.300 -0.210 0.000 1.101 370 V CB -0.882 30.811 31.823 -0.216 0.000 0.693 370 V HN 0.651 nan 8.190 nan 0.000 0.479 371 H N -0.466 118.608 119.070 0.007 0.000 2.502 371 H HA 0.174 4.730 4.556 -0.000 0.000 0.283 371 H C 1.062 176.410 175.328 0.034 0.000 1.015 371 H CA 0.160 56.219 56.048 0.017 0.000 1.298 371 H CB 0.036 29.818 29.762 0.032 0.000 1.411 371 H HN 0.224 nan 8.280 nan 0.000 0.556 372 R N 2.865 123.432 120.500 0.113 0.000 2.609 372 R HA 0.083 4.423 4.340 -0.000 0.000 0.271 372 R C -0.252 176.111 176.300 0.105 0.000 1.403 372 R CA 0.041 56.205 56.100 0.106 0.000 1.138 372 R CB -0.241 30.104 30.300 0.075 0.000 1.142 372 R HN 0.465 nan 8.270 nan 0.000 0.559 373 K N 0.790 121.286 120.400 0.161 0.000 2.525 373 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 373 K C -1.537 175.293 176.600 0.384 0.000 0.934 373 K CA -0.735 55.672 56.287 0.199 0.000 0.802 373 K CB 1.729 34.197 32.500 -0.053 0.000 1.295 373 K HN 0.302 nan 8.250 nan 0.000 0.433 374 C N 3.013 122.595 119.300 0.470 0.000 2.701 374 C HA 0.622 5.082 4.460 -0.000 0.000 0.336 374 C C -0.823 174.526 174.990 0.598 0.000 1.123 374 C CA -0.908 58.352 59.018 0.404 0.000 1.326 374 C CB 0.071 27.953 27.740 0.237 0.000 1.833 374 C HN 0.755 nan 8.230 nan 0.000 0.473 375 F N 0.000 119.955 119.950 0.009 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 57.958 58.000 -0.071 0.000 1.383 375 F CB 0.000 38.897 39.000 -0.171 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574