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 1rlm_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKVIVTDMD GTFLNDAKTY NQPRFMAQYQ ELKKRGIKFV VASGNQYYQL DATA SEQUENCE ISFFPELKDE ISFVAENGAL VYEHGKQLFH GELTRHESRI VIGELLKDKQ DATA SEQUENCE LNFVACGLQS AYVSENAPEA FVALMAKHYH RLKPVKDYQE IDDVLFKFSL DATA SEQUENCE NLPDEQIPLV IDKLHVALDG IMKPVTSGFG FIDLIIPGLH KANGISRLLK DATA SEQUENCE RWDLSPQNVV AIGDSGNDAE MLKMARYSFA MGNAAENIKQ IARYATDDNN DATA SEQUENCE HEGALNVIQA VLDNTYPFN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.078 52.037 0.069 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 V N 3.607 123.516 119.914 -0.009 0.000 2.455 3 V HA 0.316 4.437 4.120 0.001 0.000 0.273 3 V C 0.632 176.695 176.094 -0.052 0.000 1.045 3 V CA 0.215 62.484 62.300 -0.050 0.000 0.976 3 V CB 1.115 32.775 31.823 -0.272 0.000 0.993 3 V HN 0.857 nan 8.190 nan 0.000 0.475 4 K N 3.258 123.656 120.400 -0.003 0.000 2.440 4 K HA 0.338 4.659 4.320 0.001 0.000 0.207 4 K C -0.572 176.012 176.600 -0.027 0.000 1.112 4 K CA 0.303 56.572 56.287 -0.029 0.000 1.036 4 K CB 1.664 34.163 32.500 -0.002 0.000 0.935 4 K HN 0.466 nan 8.250 nan 0.000 0.564 5 V N 1.953 121.883 119.914 0.026 0.000 2.851 5 V HA 0.473 4.594 4.120 0.001 0.000 0.307 5 V C -0.809 175.317 176.094 0.052 0.000 1.129 5 V CA -0.804 61.530 62.300 0.057 0.000 0.932 5 V CB 2.725 34.650 31.823 0.170 0.000 1.024 5 V HN -0.026 nan 8.190 nan 0.000 0.426 6 I N 4.263 124.853 120.570 0.032 0.000 2.410 6 I HA 0.566 4.737 4.170 0.001 0.000 0.286 6 I C -0.819 175.226 176.117 -0.121 0.000 1.009 6 I CA -0.784 60.528 61.300 0.020 0.000 1.111 6 I CB 2.038 40.099 38.000 0.100 0.000 1.262 6 I HN 0.304 nan 8.210 nan 0.000 0.443 7 V N 4.434 124.286 119.914 -0.104 0.000 2.513 7 V HA 0.617 4.737 4.120 0.001 0.000 0.299 7 V C -0.052 175.930 176.094 -0.187 0.000 1.035 7 V CA -0.454 61.712 62.300 -0.223 0.000 0.889 7 V CB 1.921 33.680 31.823 -0.106 0.000 0.988 7 V HN 0.766 nan 8.190 nan 0.000 0.440 8 T N 1.845 116.208 114.554 -0.318 0.000 2.916 8 T HA 0.409 4.759 4.350 0.001 0.000 0.305 8 T C -1.130 173.465 174.700 -0.175 0.000 1.119 8 T CA -0.480 61.517 62.100 -0.172 0.000 1.008 8 T CB 1.757 70.566 68.868 -0.098 0.000 1.129 8 T HN 0.864 nan 8.240 nan 0.000 0.480 9 D N 2.702 123.066 120.400 -0.060 0.000 2.354 9 D HA 0.360 5.001 4.640 0.001 0.000 0.247 9 D C 1.004 177.280 176.300 -0.039 0.000 1.138 9 D CA -0.460 53.511 54.000 -0.049 0.000 0.958 9 D CB 0.790 41.590 40.800 -0.001 0.000 1.144 9 D HN 0.330 nan 8.370 nan 0.000 0.458 10 M N 0.221 119.781 119.600 -0.067 0.000 2.731 10 M HA 0.098 4.579 4.480 0.001 0.000 0.231 10 M C -0.073 176.185 176.300 -0.069 0.000 1.295 10 M CA 0.492 55.734 55.300 -0.097 0.000 1.283 10 M CB -0.902 31.558 32.600 -0.233 0.000 1.146 10 M HN 0.339 nan 8.290 nan 0.000 0.523 11 D N 0.976 121.332 120.400 -0.074 0.000 2.450 11 D HA 0.308 4.948 4.640 0.001 0.000 0.247 11 D C 1.228 177.541 176.300 0.021 0.000 1.162 11 D CA 1.213 55.200 54.000 -0.022 0.000 0.879 11 D CB 0.549 41.358 40.800 0.016 0.000 1.163 11 D HN 0.696 nan 8.370 nan 0.000 0.472 12 G N 2.086 110.906 108.800 0.035 0.000 2.234 12 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 12 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 12 G C 0.978 175.911 174.900 0.054 0.000 0.987 12 G CA 0.903 46.034 45.100 0.053 0.000 0.625 12 G HN 0.563 nan 8.290 nan 0.000 0.532 13 T N -1.022 113.562 114.554 0.050 0.000 2.995 13 T HA 0.376 4.726 4.350 0.001 0.000 0.170 13 T C 1.465 176.214 174.700 0.082 0.000 0.844 13 T CA 0.595 62.739 62.100 0.073 0.000 1.137 13 T CB -0.263 68.653 68.868 0.080 0.000 2.193 13 T HN 0.220 nan 8.240 nan 0.000 0.384 14 F N 1.746 121.650 119.950 -0.076 0.000 2.236 14 F HA 0.177 4.704 4.527 0.001 0.000 0.302 14 F C 0.438 176.161 175.800 -0.128 0.000 1.073 14 F CA 1.007 58.935 58.000 -0.120 0.000 1.336 14 F CB -0.235 38.654 39.000 -0.185 0.000 1.040 14 F HN 0.056 nan 8.300 nan 0.000 0.507 15 L N 0.826 122.045 121.223 -0.006 0.000 2.322 15 L HA 0.244 4.585 4.340 0.001 0.000 0.279 15 L C -0.009 176.847 176.870 -0.024 0.000 1.036 15 L CA -1.136 53.678 54.840 -0.042 0.000 0.807 15 L CB 1.145 43.151 42.059 -0.087 0.000 1.226 15 L HN 0.091 nan 8.230 nan 0.000 0.433 16 N N -0.045 118.646 118.700 -0.016 0.000 2.366 16 N HA 0.043 4.784 4.740 0.001 0.000 0.277 16 N C 0.285 175.802 175.510 0.011 0.000 1.275 16 N CA -0.518 52.525 53.050 -0.012 0.000 0.964 16 N CB 0.352 38.818 38.487 -0.035 0.000 1.167 16 N HN 0.421 nan 8.380 nan 0.000 0.568 17 D N -0.992 119.415 120.400 0.013 0.000 2.178 17 D HA -0.105 4.536 4.640 0.001 0.000 0.201 17 D C 1.302 177.623 176.300 0.035 0.000 0.980 17 D CA 1.494 55.512 54.000 0.029 0.000 0.842 17 D CB -0.487 40.328 40.800 0.026 0.000 0.948 17 D HN 0.696 nan 8.370 nan 0.000 0.472 18 A N 0.424 123.258 122.820 0.023 0.000 2.235 18 A HA -0.047 4.273 4.320 0.001 0.000 0.208 18 A C 0.610 178.226 177.584 0.053 0.000 1.172 18 A CA 0.263 52.317 52.037 0.028 0.000 0.786 18 A CB -0.030 18.976 19.000 0.008 0.000 0.804 18 A HN -0.025 nan 8.150 nan 0.000 0.479 19 K N -0.245 120.195 120.400 0.067 0.000 3.251 19 K HA -0.129 4.192 4.320 0.001 0.000 0.282 19 K C 0.189 176.911 176.600 0.203 0.000 1.201 19 K CA 1.333 57.694 56.287 0.123 0.000 0.827 19 K CB -3.009 29.589 32.500 0.163 0.000 1.286 19 K HN 0.909 nan 8.250 nan 0.000 0.503 20 T N -2.489 112.139 114.554 0.123 0.000 2.888 20 T HA 0.833 5.184 4.350 0.001 0.000 0.288 20 T C -0.253 174.521 174.700 0.123 0.000 1.063 20 T CA -0.652 61.522 62.100 0.124 0.000 1.010 20 T CB 2.432 71.301 68.868 0.002 0.000 1.214 20 T HN 0.320 nan 8.240 nan 0.000 0.533 21 Y N -1.086 119.164 120.300 -0.084 0.000 2.625 21 Y HA 0.658 5.209 4.550 0.001 0.000 0.338 21 Y C -0.630 175.195 175.900 -0.126 0.000 1.123 21 Y CA -1.476 56.507 58.100 -0.195 0.000 1.046 21 Y CB 0.990 39.205 38.460 -0.408 0.000 1.299 21 Y HN 0.611 nan 8.280 nan 0.000 0.464 22 N N 2.280 120.958 118.700 -0.037 0.000 2.466 22 N HA 0.048 4.788 4.740 0.001 0.000 0.263 22 N C 0.283 175.802 175.510 0.015 0.000 1.178 22 N CA 0.488 53.508 53.050 -0.051 0.000 0.983 22 N CB 0.676 39.164 38.487 0.001 0.000 1.331 22 N HN 0.910 nan 8.380 nan 0.000 0.500 23 Q N 2.617 122.296 119.800 -0.202 0.000 2.079 23 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 23 Q C -0.816 175.250 176.000 0.110 0.000 0.974 23 Q CA 1.312 57.072 55.803 -0.070 0.000 0.840 23 Q CB -0.505 28.077 28.738 -0.260 0.000 0.898 23 Q HN 0.532 nan 8.270 nan 0.000 0.430 24 P HA -0.164 nan 4.420 nan 0.000 0.216 24 P C 1.093 178.431 177.300 0.064 0.000 1.153 24 P CA 1.138 64.263 63.100 0.041 0.000 0.848 24 P CB -0.073 31.631 31.700 0.007 0.000 0.787 25 R N -1.117 119.431 120.500 0.080 0.000 2.070 25 R HA -0.154 4.187 4.340 0.001 0.000 0.233 25 R C 2.203 178.579 176.300 0.127 0.000 1.137 25 R CA 1.446 57.594 56.100 0.081 0.000 0.945 25 R CB -1.036 29.309 30.300 0.075 0.000 0.845 25 R HN 0.066 nan 8.270 nan 0.000 0.430 26 F N 0.909 120.919 119.950 0.100 0.000 2.126 26 F HA -0.241 4.286 4.527 0.001 0.000 0.299 26 F C 2.237 178.118 175.800 0.135 0.000 1.096 26 F CA 1.481 59.569 58.000 0.145 0.000 1.255 26 F CB -0.220 38.971 39.000 0.319 0.000 0.997 26 F HN 0.047 nan 8.300 nan 0.000 0.479 27 M N 0.389 119.981 119.600 -0.013 0.000 2.117 27 M HA -0.151 4.330 4.480 0.001 0.000 0.262 27 M C 2.434 178.666 176.300 -0.113 0.000 1.065 27 M CA 1.801 57.044 55.300 -0.095 0.000 1.114 27 M CB -1.548 31.086 32.600 0.056 0.000 1.361 27 M HN 0.330 nan 8.290 nan 0.000 0.408 28 A N -0.453 122.322 122.820 -0.076 0.000 1.873 28 A HA -0.206 4.115 4.320 0.001 0.000 0.215 28 A C 1.983 179.486 177.584 -0.136 0.000 1.186 28 A CA 1.517 53.507 52.037 -0.079 0.000 0.616 28 A CB -0.672 18.301 19.000 -0.044 0.000 0.823 28 A HN 0.635 nan 8.150 nan 0.000 0.442 29 Q N -1.867 117.838 119.800 -0.157 0.000 2.096 29 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 29 Q C 2.041 177.870 176.000 -0.286 0.000 0.982 29 Q CA 1.892 57.586 55.803 -0.182 0.000 0.850 29 Q CB -0.435 28.229 28.738 -0.122 0.000 0.901 29 Q HN 0.825 nan 8.270 nan 0.000 0.422 30 Y N 1.748 121.703 120.300 -0.574 0.000 2.165 30 Y HA -0.270 4.281 4.550 0.001 0.000 0.286 30 Y C 2.226 177.932 175.900 -0.324 0.000 1.155 30 Y CA 1.603 59.345 58.100 -0.597 0.000 1.164 30 Y CB -0.096 37.836 38.460 -0.879 0.000 0.978 30 Y HN 0.059 nan 8.280 nan 0.000 0.513 31 Q N 0.589 120.139 119.800 -0.416 0.000 2.226 31 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 31 Q C 2.011 177.803 176.000 -0.347 0.000 0.975 31 Q CA 1.868 57.446 55.803 -0.375 0.000 0.866 31 Q CB -0.246 28.397 28.738 -0.158 0.000 0.915 31 Q HN 0.715 nan 8.270 nan 0.000 0.440 32 E N -0.018 120.005 120.200 -0.295 0.000 2.112 32 E HA -0.034 4.316 4.350 0.001 0.000 0.190 32 E C 2.192 178.634 176.600 -0.263 0.000 0.979 32 E CA 0.235 56.498 56.400 -0.229 0.000 0.814 32 E CB 0.021 29.618 29.700 -0.172 0.000 0.762 32 E HN 0.251 nan 8.360 nan 0.000 0.460 33 L N 1.303 122.329 121.223 -0.327 0.000 2.042 33 L HA -0.220 4.120 4.340 0.001 0.000 0.210 33 L C 2.675 179.349 176.870 -0.326 0.000 1.076 33 L CA 1.337 56.000 54.840 -0.295 0.000 0.749 33 L CB -0.377 41.520 42.059 -0.270 0.000 0.893 33 L HN 0.059 nan 8.230 nan 0.000 0.432 34 K N 0.848 120.948 120.400 -0.500 0.000 2.057 34 K HA -0.254 4.067 4.320 0.001 0.000 0.207 34 K C 2.242 178.691 176.600 -0.252 0.000 1.049 34 K CA 1.571 57.612 56.287 -0.411 0.000 0.931 34 K CB -0.050 32.111 32.500 -0.565 0.000 0.714 34 K HN 0.100 nan 8.250 nan 0.000 0.440 35 K N 0.627 120.882 120.400 -0.240 0.000 2.152 35 K HA -0.152 4.169 4.320 0.001 0.000 0.206 35 K C 1.421 177.937 176.600 -0.140 0.000 1.048 35 K CA 1.389 57.578 56.287 -0.164 0.000 0.933 35 K CB 0.089 32.499 32.500 -0.151 0.000 0.721 35 K HN 0.165 nan 8.250 nan 0.000 0.447 36 R N -1.078 119.328 120.500 -0.156 0.000 2.334 36 R HA 0.112 4.452 4.340 0.001 0.000 0.216 36 R C 0.774 176.995 176.300 -0.131 0.000 0.905 36 R CA 0.480 56.501 56.100 -0.132 0.000 1.064 36 R CB 0.703 30.922 30.300 -0.134 0.000 1.046 36 R HN 0.419 nan 8.270 nan 0.000 0.508 37 G N 1.865 110.576 108.800 -0.148 0.000 2.143 37 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 37 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 37 G C 0.150 174.949 174.900 -0.168 0.000 0.991 37 G CA -0.141 44.868 45.100 -0.152 0.000 0.689 37 G HN 0.263 nan 8.290 nan 0.000 0.522 38 I N 0.607 121.080 120.570 -0.161 0.000 2.352 38 I HA 0.283 4.454 4.170 0.001 0.000 0.290 38 I C 0.611 176.652 176.117 -0.127 0.000 1.036 38 I CA -0.529 60.686 61.300 -0.142 0.000 1.336 38 I CB 0.940 38.862 38.000 -0.130 0.000 1.407 38 I HN -0.058 nan 8.210 nan 0.000 0.497 39 K N 5.728 126.031 120.400 -0.163 0.000 2.185 39 K HA 0.345 4.666 4.320 0.001 0.000 0.271 39 K C -0.754 175.875 176.600 0.049 0.000 1.013 39 K CA -0.087 56.108 56.287 -0.153 0.000 0.943 39 K CB 0.704 32.893 32.500 -0.520 0.000 0.998 39 K HN 0.315 nan 8.250 nan 0.000 0.468 40 F N 2.729 122.653 119.950 -0.044 0.000 2.444 40 F HA 0.500 5.028 4.527 0.001 0.000 0.342 40 F C -1.094 174.618 175.800 -0.146 0.000 1.121 40 F CA -0.850 57.118 58.000 -0.053 0.000 0.997 40 F CB 0.992 40.007 39.000 0.025 0.000 1.130 40 F HN 0.155 nan 8.300 nan 0.000 0.454 41 V N 6.312 125.741 119.914 -0.809 0.000 2.656 41 V HA 0.481 4.601 4.120 0.001 0.000 0.307 41 V C -0.881 174.629 176.094 -0.973 0.000 1.051 41 V CA -0.982 60.904 62.300 -0.690 0.000 0.893 41 V CB 1.740 33.405 31.823 -0.264 0.000 0.999 41 V HN 0.543 nan 8.190 nan 0.000 0.426 42 V N 3.612 123.002 119.914 -0.874 0.000 2.347 42 V HA 0.744 4.865 4.120 0.001 0.000 0.280 42 V C 0.372 176.281 176.094 -0.309 0.000 1.021 42 V CA -0.300 61.599 62.300 -0.667 0.000 0.847 42 V CB 1.463 32.882 31.823 -0.674 0.000 0.990 42 V HN 1.016 nan 8.190 nan 0.000 0.444 43 A N 4.216 126.904 122.820 -0.221 0.000 2.285 43 A HA 0.847 5.167 4.320 0.001 0.000 0.310 43 A C -0.173 177.375 177.584 -0.060 0.000 1.266 43 A CA -0.333 51.645 52.037 -0.098 0.000 0.832 43 A CB 1.350 20.301 19.000 -0.082 0.000 1.163 43 A HN 0.798 nan 8.150 nan 0.000 0.499 44 S N 1.206 116.894 115.700 -0.020 0.000 2.579 44 S HA 0.616 5.087 4.470 0.001 0.000 0.272 44 S C 0.923 175.523 174.600 -0.001 0.000 1.141 44 S CA 0.230 58.418 58.200 -0.019 0.000 0.843 44 S CB 1.292 64.469 63.200 -0.039 0.000 1.122 44 S HN 1.288 nan 8.310 nan 0.000 0.468 45 G N 1.839 110.632 108.800 -0.011 0.000 2.650 45 G HA2 0.062 4.023 3.960 0.001 0.000 0.214 45 G HA3 0.062 4.023 3.960 0.001 0.000 0.214 45 G C 0.420 175.307 174.900 -0.021 0.000 1.136 45 G CA -0.048 45.054 45.100 0.003 0.000 0.789 45 G HN 0.632 nan 8.290 nan 0.000 0.536 46 N N 0.588 119.243 118.700 -0.075 0.000 2.399 46 N HA 0.094 4.835 4.740 0.001 0.000 0.250 46 N C 0.306 175.741 175.510 -0.126 0.000 1.272 46 N CA -0.136 52.802 53.050 -0.187 0.000 0.928 46 N CB 0.453 38.840 38.487 -0.166 0.000 1.158 46 N HN 0.264 nan 8.380 nan 0.000 0.463 47 Q N 0.174 119.834 119.800 -0.233 0.000 2.392 47 Q HA -0.095 4.246 4.340 0.001 0.000 0.262 47 Q C 0.618 176.603 176.000 -0.027 0.000 1.003 47 Q CA -0.123 55.695 55.803 0.026 0.000 0.888 47 Q CB 0.384 29.206 28.738 0.141 0.000 1.260 47 Q HN 0.611 nan 8.270 nan 0.000 0.435 48 Y N 4.128 124.357 120.300 -0.117 0.000 2.165 48 Y HA -0.310 4.241 4.550 0.001 0.000 0.286 48 Y C 0.852 176.436 175.900 -0.527 0.000 1.155 48 Y CA 2.040 59.907 58.100 -0.389 0.000 1.164 48 Y CB -0.205 37.930 38.460 -0.542 0.000 0.978 48 Y HN 0.772 nan 8.280 nan 0.000 0.513 49 Y N 0.007 120.117 120.300 -0.318 0.000 2.421 49 Y HA -0.185 4.365 4.550 0.001 0.000 0.292 49 Y C 2.754 178.405 175.900 -0.414 0.000 1.136 49 Y CA 1.471 59.337 58.100 -0.389 0.000 1.255 49 Y CB -0.297 38.093 38.460 -0.116 0.000 0.991 49 Y HN 0.260 nan 8.280 nan 0.000 0.552 50 Q N 0.526 120.121 119.800 -0.341 0.000 2.163 50 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 50 Q C 2.042 177.840 176.000 -0.337 0.000 0.954 50 Q CA 0.867 56.263 55.803 -0.678 0.000 0.851 50 Q CB -0.116 28.273 28.738 -0.582 0.000 0.928 50 Q HN 0.546 nan 8.270 nan 0.000 0.459 51 L N 1.302 122.383 121.223 -0.236 0.000 2.046 51 L HA -0.186 4.155 4.340 0.001 0.000 0.208 51 L C 2.563 179.438 176.870 0.008 0.000 1.077 51 L CA 1.277 56.111 54.840 -0.009 0.000 0.747 51 L CB -0.651 41.379 42.059 -0.049 0.000 0.896 51 L HN 0.311 nan 8.230 nan 0.000 0.432 52 I N -2.765 117.508 120.570 -0.495 0.000 2.830 52 I HA -0.136 4.035 4.170 0.001 0.000 0.263 52 I C 2.577 178.629 176.117 -0.108 0.000 1.230 52 I CA 1.162 62.230 61.300 -0.385 0.000 1.480 52 I CB -0.487 37.060 38.000 -0.755 0.000 1.095 52 I HN 0.209 nan 8.210 nan 0.000 0.455 53 S N 1.215 116.816 115.700 -0.165 0.000 2.447 53 S HA -0.046 4.425 4.470 0.001 0.000 0.233 53 S C 1.575 175.998 174.600 -0.294 0.000 1.006 53 S CA 0.701 58.779 58.200 -0.204 0.000 0.957 53 S CB -0.923 62.151 63.200 -0.211 0.000 0.773 53 S HN 0.552 nan 8.310 nan 0.000 0.507 54 F N 0.488 120.358 119.950 -0.133 0.000 2.664 54 F HA 0.394 4.921 4.527 0.001 0.000 0.296 54 F C 0.264 175.695 175.800 -0.616 0.000 1.125 54 F CA -0.135 57.660 58.000 -0.342 0.000 1.444 54 F CB 0.049 38.739 39.000 -0.515 0.000 1.114 54 F HN 0.159 nan 8.300 nan 0.000 0.576 55 F N -0.700 119.399 119.950 0.247 0.000 2.577 55 F HA 0.347 4.875 4.527 0.001 0.000 0.342 55 F C -1.966 173.901 175.800 0.111 0.000 1.479 55 F CA -2.106 56.021 58.000 0.212 0.000 1.110 55 F CB 0.037 39.177 39.000 0.234 0.000 1.306 55 F HN -0.196 nan 8.300 nan 0.000 0.554 56 P HA -0.181 nan 4.420 nan 0.000 0.216 56 P C 1.021 178.379 177.300 0.096 0.000 1.150 56 P CA 1.689 64.836 63.100 0.077 0.000 0.843 56 P CB 0.283 31.997 31.700 0.024 0.000 0.787 57 E N -1.451 118.821 120.200 0.120 0.000 2.385 57 E HA 0.091 4.442 4.350 0.001 0.000 0.194 57 E C 1.359 178.016 176.600 0.096 0.000 1.013 57 E CA 0.421 56.880 56.400 0.098 0.000 0.866 57 E CB -0.072 29.682 29.700 0.090 0.000 0.832 57 E HN 0.266 nan 8.360 nan 0.000 0.500 58 L N 0.315 121.617 121.223 0.131 0.000 2.966 58 L HA 0.151 4.492 4.340 0.001 0.000 0.262 58 L C 1.875 178.793 176.870 0.080 0.000 1.165 58 L CA -0.122 54.739 54.840 0.036 0.000 0.978 58 L CB 0.231 42.212 42.059 -0.130 0.000 1.337 58 L HN -0.009 nan 8.230 nan 0.000 0.563 59 K N -0.077 120.438 120.400 0.191 0.000 2.173 59 K HA -0.222 4.099 4.320 0.001 0.000 0.207 59 K C 0.667 177.402 176.600 0.225 0.000 1.046 59 K CA 2.040 58.481 56.287 0.257 0.000 0.929 59 K CB -0.120 32.441 32.500 0.102 0.000 0.720 59 K HN 0.201 nan 8.250 nan 0.000 0.453 60 D N 0.483 120.959 120.400 0.126 0.000 2.339 60 D HA 0.005 4.646 4.640 0.001 0.000 0.217 60 D C 0.999 177.285 176.300 -0.022 0.000 1.050 60 D CA 0.486 54.558 54.000 0.119 0.000 0.856 60 D CB 0.471 41.352 40.800 0.135 0.000 0.922 60 D HN 0.491 nan 8.370 nan 0.000 0.518 61 E N 0.134 120.252 120.200 -0.137 0.000 2.340 61 E HA 0.116 4.467 4.350 0.001 0.000 0.198 61 E C 1.193 177.433 176.600 -0.600 0.000 0.961 61 E CA 0.073 56.217 56.400 -0.427 0.000 0.905 61 E CB 0.992 30.663 29.700 -0.048 0.000 0.884 61 E HN 0.351 nan 8.360 nan 0.000 0.491 62 I N -1.894 118.509 120.570 -0.279 0.000 3.062 62 I HA 0.447 4.617 4.170 0.001 0.000 0.316 62 I C -0.025 175.981 176.117 -0.184 0.000 1.041 62 I CA -0.931 60.232 61.300 -0.229 0.000 1.069 62 I CB 1.707 39.519 38.000 -0.313 0.000 1.300 62 I HN -0.315 nan 8.210 nan 0.000 0.518 63 S N 0.862 116.418 115.700 -0.241 0.000 2.568 63 S HA 0.728 5.199 4.470 0.001 0.000 0.302 63 S C -1.024 173.318 174.600 -0.429 0.000 1.082 63 S CA -0.346 57.817 58.200 -0.062 0.000 1.009 63 S CB 1.385 64.711 63.200 0.210 0.000 1.069 63 S HN 0.415 nan 8.310 nan 0.000 0.500 64 F N 0.662 120.653 119.950 0.068 0.000 2.529 64 F HA 0.469 4.997 4.527 0.001 0.000 0.320 64 F C -0.377 175.450 175.800 0.045 0.000 1.118 64 F CA -0.887 57.133 58.000 0.033 0.000 0.915 64 F CB 1.617 40.690 39.000 0.122 0.000 1.161 64 F HN 0.175 nan 8.300 nan 0.000 0.445 65 V N 3.734 123.729 119.914 0.134 0.000 2.239 65 V HA 0.661 4.782 4.120 0.001 0.000 0.267 65 V C 0.208 176.360 176.094 0.096 0.000 1.056 65 V CA -0.557 61.791 62.300 0.080 0.000 0.830 65 V CB 0.353 32.176 31.823 0.000 0.000 1.090 65 V HN 0.869 nan 8.190 nan 0.000 0.459 66 A N 2.915 125.811 122.820 0.126 0.000 2.256 66 A HA 0.748 5.068 4.320 0.001 0.000 0.318 66 A C 0.788 178.387 177.584 0.026 0.000 1.103 66 A CA -0.355 51.740 52.037 0.097 0.000 0.860 66 A CB 0.325 19.415 19.000 0.151 0.000 1.182 66 A HN 0.768 nan 8.150 nan 0.000 0.501 67 E N 0.762 120.988 120.200 0.045 0.000 2.440 67 E HA -0.241 4.110 4.350 0.001 0.000 0.246 67 E C -0.183 176.435 176.600 0.030 0.000 1.165 67 E CA 0.928 57.362 56.400 0.058 0.000 0.726 67 E CB -1.657 28.035 29.700 -0.014 0.000 1.271 67 E HN 0.780 nan 8.360 nan 0.000 0.397 68 N N -1.790 116.933 118.700 0.038 0.000 2.753 68 N HA -0.275 4.466 4.740 0.001 0.000 0.251 68 N C 0.874 176.406 175.510 0.036 0.000 1.097 68 N CA 2.410 55.488 53.050 0.047 0.000 0.786 68 N CB -1.300 37.232 38.487 0.075 0.000 1.137 68 N HN 0.834 nan 8.380 nan 0.000 0.566 69 G N -2.235 106.570 108.800 0.009 0.000 2.229 69 G HA2 -0.099 3.861 3.960 0.001 0.000 0.189 69 G HA3 -0.099 3.861 3.960 0.001 0.000 0.189 69 G C 0.857 175.773 174.900 0.027 0.000 1.000 69 G CA 0.714 45.822 45.100 0.013 0.000 0.663 69 G HN 0.863 nan 8.290 nan 0.000 0.493 70 A N -0.866 121.880 122.820 -0.123 0.000 2.119 70 A HA 0.622 4.943 4.320 0.001 0.000 0.217 70 A C 0.856 178.069 177.584 -0.618 0.000 1.153 70 A CA 1.701 53.511 52.037 -0.379 0.000 0.692 70 A CB 0.102 18.696 19.000 -0.677 0.000 0.799 70 A HN 1.362 nan 8.150 nan 0.000 0.458 71 L N -0.337 120.674 121.223 -0.354 0.000 2.528 71 L HA 0.556 4.897 4.340 0.001 0.000 0.267 71 L C -1.349 175.531 176.870 0.016 0.000 0.961 71 L CA -0.459 54.251 54.840 -0.217 0.000 0.866 71 L CB 2.057 43.992 42.059 -0.206 0.000 1.248 71 L HN -0.109 nan 8.230 nan 0.000 0.404 72 V N 5.328 125.283 119.914 0.068 0.000 2.555 72 V HA 0.539 4.659 4.120 0.001 0.000 0.302 72 V C -1.121 175.006 176.094 0.055 0.000 1.038 72 V CA -0.573 61.797 62.300 0.117 0.000 0.887 72 V CB 1.763 33.651 31.823 0.107 0.000 0.991 72 V HN 0.604 nan 8.190 nan 0.000 0.434 73 Y N 1.933 122.238 120.300 0.009 0.000 2.425 73 Y HA 0.509 5.060 4.550 0.001 0.000 0.344 73 Y C 0.147 176.124 175.900 0.127 0.000 0.969 73 Y CA -0.701 57.415 58.100 0.027 0.000 1.052 73 Y CB 2.055 40.521 38.460 0.009 0.000 1.215 73 Y HN 0.618 nan 8.280 nan 0.000 0.451 74 E N 3.629 123.973 120.200 0.241 0.000 2.182 74 E HA 0.174 4.525 4.350 0.001 0.000 0.258 74 E C -0.722 176.123 176.600 0.409 0.000 0.879 74 E CA -0.366 56.214 56.400 0.300 0.000 0.754 74 E CB 0.395 30.210 29.700 0.192 0.000 1.162 74 E HN 0.843 nan 8.360 nan 0.000 0.419 75 H N 2.968 122.224 119.070 0.309 0.000 2.692 75 H HA -0.243 4.313 4.556 0.001 0.000 0.316 75 H C 0.755 176.236 175.328 0.254 0.000 1.176 75 H CA 1.524 57.726 56.048 0.256 0.000 1.142 75 H CB -0.930 28.959 29.762 0.212 0.000 1.475 75 H HN 1.028 nan 8.280 nan 0.000 0.423 76 G N 0.228 109.247 108.800 0.365 0.000 2.179 76 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 76 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 76 G C 0.267 175.399 174.900 0.386 0.000 0.977 76 G CA 0.703 46.022 45.100 0.364 0.000 0.641 76 G HN 0.620 nan 8.290 nan 0.000 0.533 77 K N 0.664 121.241 120.400 0.295 0.000 2.376 77 K HA 0.500 4.820 4.320 0.001 0.000 0.257 77 K C 0.357 176.785 176.600 -0.288 0.000 0.939 77 K CA -0.732 55.598 56.287 0.071 0.000 0.809 77 K CB 0.959 33.500 32.500 0.068 0.000 1.121 77 K HN 0.207 nan 8.250 nan 0.000 0.425 78 Q N 4.089 123.441 119.800 -0.745 0.000 2.263 78 Q HA -0.039 4.301 4.340 0.001 0.000 0.289 78 Q C 0.054 175.785 176.000 -0.447 0.000 1.061 78 Q CA 0.058 55.172 55.803 -1.148 0.000 0.927 78 Q CB 0.743 28.953 28.738 -0.879 0.000 1.154 78 Q HN 0.709 nan 8.270 nan 0.000 0.378 79 L N 6.247 127.275 121.223 -0.325 0.000 2.362 79 L HA 0.425 4.766 4.340 0.001 0.000 0.204 79 L C -0.557 176.317 176.870 0.008 0.000 1.060 79 L CA 0.916 55.689 54.840 -0.112 0.000 0.827 79 L CB 0.515 42.531 42.059 -0.071 0.000 1.027 79 L HN 0.709 nan 8.230 nan 0.000 0.474 80 F N -0.281 119.562 119.950 -0.179 0.000 2.678 80 F HA 0.506 5.034 4.527 0.001 0.000 0.308 80 F C -1.390 174.363 175.800 -0.079 0.000 1.118 80 F CA -0.703 57.206 58.000 -0.152 0.000 0.959 80 F CB 0.886 39.791 39.000 -0.158 0.000 1.305 80 F HN 0.270 nan 8.300 nan 0.000 0.443 81 H N 1.573 119.773 119.070 -1.450 0.000 2.974 81 H HA 0.731 5.287 4.556 0.001 0.000 0.366 81 H C -0.547 174.011 175.328 -1.283 0.000 1.155 81 H CA -0.749 54.631 56.048 -1.114 0.000 1.186 81 H CB 1.179 30.718 29.762 -0.370 0.000 1.799 81 H HN 0.867 nan 8.280 nan 0.000 0.541 82 G N 0.308 108.751 108.800 -0.594 0.000 2.580 82 G HA2 0.458 4.419 3.960 0.001 0.000 0.278 82 G HA3 0.458 4.419 3.960 0.001 0.000 0.278 82 G C -0.989 174.038 174.900 0.212 0.000 1.212 82 G CA -0.601 44.407 45.100 -0.153 0.000 0.939 82 G HN 0.876 nan 8.290 nan 0.000 0.513 83 E N -0.571 119.737 120.200 0.181 0.000 2.397 83 E HA 0.264 4.615 4.350 0.001 0.000 0.293 83 E C -1.125 175.561 176.600 0.142 0.000 0.930 83 E CA -0.540 55.979 56.400 0.198 0.000 0.793 83 E CB 1.348 31.151 29.700 0.172 0.000 1.259 83 E HN 0.361 nan 8.360 nan 0.000 0.406 84 L N 2.864 124.166 121.223 0.133 0.000 2.357 84 L HA 0.448 4.789 4.340 0.001 0.000 0.273 84 L C 0.849 177.773 176.870 0.089 0.000 1.080 84 L CA -0.592 54.316 54.840 0.113 0.000 0.803 84 L CB 1.423 43.561 42.059 0.132 0.000 1.174 84 L HN 0.658 nan 8.230 nan 0.000 0.443 85 T N -1.544 113.061 114.554 0.086 0.000 2.828 85 T HA 0.146 4.497 4.350 0.001 0.000 0.290 85 T C 1.055 175.806 174.700 0.086 0.000 1.019 85 T CA -0.495 61.656 62.100 0.084 0.000 1.031 85 T CB 1.107 70.035 68.868 0.100 0.000 1.001 85 T HN 0.632 nan 8.240 nan 0.000 0.531 86 R N -0.474 120.076 120.500 0.083 0.000 2.127 86 R HA -0.175 4.166 4.340 0.001 0.000 0.238 86 R C 2.225 178.588 176.300 0.105 0.000 1.134 86 R CA 1.592 57.739 56.100 0.078 0.000 0.975 86 R CB -0.556 29.782 30.300 0.064 0.000 0.865 86 R HN 0.919 nan 8.270 nan 0.000 0.447 87 H N 0.552 119.637 119.070 0.024 0.000 2.357 87 H HA -0.042 4.514 4.556 0.001 0.000 0.301 87 H C 1.524 176.863 175.328 0.018 0.000 1.082 87 H CA 2.099 58.157 56.048 0.017 0.000 1.342 87 H CB 0.091 29.860 29.762 0.012 0.000 1.389 87 H HN 0.300 nan 8.280 nan 0.000 0.511 88 E N -0.256 119.911 120.200 -0.055 0.000 2.038 88 E HA -0.184 4.166 4.350 0.001 0.000 0.195 88 E C 2.432 178.986 176.600 -0.076 0.000 1.000 88 E CA 1.695 58.034 56.400 -0.103 0.000 0.803 88 E CB -0.100 29.607 29.700 0.011 0.000 0.750 88 E HN 0.637 nan 8.360 nan 0.000 0.448 89 S N 0.955 116.670 115.700 0.025 0.000 2.382 89 S HA -0.121 4.349 4.470 0.001 0.000 0.228 89 S C 1.969 176.575 174.600 0.010 0.000 1.027 89 S CA 0.523 58.784 58.200 0.100 0.000 0.991 89 S CB -0.187 63.116 63.200 0.171 0.000 0.823 89 S HN 0.083 nan 8.310 nan 0.000 0.469 90 R N 1.099 121.585 120.500 -0.023 0.000 2.091 90 R HA 0.060 4.401 4.340 0.001 0.000 0.238 90 R C 2.241 178.474 176.300 -0.112 0.000 1.136 90 R CA 1.619 57.698 56.100 -0.036 0.000 0.959 90 R CB -0.809 29.489 30.300 -0.005 0.000 0.856 90 R HN 0.547 nan 8.270 nan 0.000 0.437 91 I N -0.018 120.428 120.570 -0.206 0.000 2.233 91 I HA -0.221 3.950 4.170 0.001 0.000 0.243 91 I C 2.324 178.301 176.117 -0.234 0.000 1.093 91 I CA 0.822 61.987 61.300 -0.226 0.000 1.380 91 I CB -0.226 37.597 38.000 -0.296 0.000 1.067 91 I HN -0.089 nan 8.210 nan 0.000 0.413 92 V N 1.196 120.943 119.914 -0.278 0.000 2.343 92 V HA -0.265 3.856 4.120 0.001 0.000 0.247 92 V C 2.398 178.144 176.094 -0.580 0.000 1.051 92 V CA 1.468 63.496 62.300 -0.453 0.000 1.036 92 V CB -0.432 31.025 31.823 -0.610 0.000 0.654 92 V HN 0.298 nan 8.190 nan 0.000 0.451 93 I N 1.003 121.308 120.570 -0.442 0.000 2.179 93 I HA -0.165 4.006 4.170 0.001 0.000 0.242 93 I C 2.681 178.643 176.117 -0.258 0.000 1.088 93 I CA 2.057 63.139 61.300 -0.363 0.000 1.357 93 I CB -1.859 36.107 38.000 -0.057 0.000 1.051 93 I HN 0.400 nan 8.210 nan 0.000 0.409 94 G N 0.524 109.222 108.800 -0.169 0.000 2.446 94 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 94 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 94 G C 1.605 176.416 174.900 -0.147 0.000 1.168 94 G CA 1.138 46.170 45.100 -0.113 0.000 0.771 94 G HN 0.371 nan 8.290 nan 0.000 0.551 95 E N 0.413 120.490 120.200 -0.205 0.000 2.077 95 E HA -0.048 4.303 4.350 0.001 0.000 0.193 95 E C 2.539 178.999 176.600 -0.233 0.000 0.989 95 E CA 0.784 57.065 56.400 -0.200 0.000 0.800 95 E CB -0.446 29.121 29.700 -0.221 0.000 0.746 95 E HN 0.455 nan 8.360 nan 0.000 0.452 96 L N -0.100 120.897 121.223 -0.376 0.000 2.093 96 L HA -0.124 4.217 4.340 0.001 0.000 0.208 96 L C 2.349 179.106 176.870 -0.189 0.000 1.085 96 L CA 0.771 55.345 54.840 -0.443 0.000 0.755 96 L CB -0.329 41.089 42.059 -1.069 0.000 0.904 96 L HN 0.219 nan 8.230 nan 0.000 0.435 97 L N -0.590 120.567 121.223 -0.110 0.000 2.362 97 L HA -0.163 4.178 4.340 0.001 0.000 0.219 97 L C 2.448 179.316 176.870 -0.002 0.000 1.134 97 L CA 0.710 55.565 54.840 0.024 0.000 0.807 97 L CB -0.430 41.659 42.059 0.050 0.000 0.927 97 L HN 0.233 nan 8.230 nan 0.000 0.447 98 K N 0.438 120.812 120.400 -0.044 0.000 2.044 98 K HA -0.168 4.153 4.320 0.001 0.000 0.210 98 K C 0.023 176.610 176.600 -0.022 0.000 1.049 98 K CA 1.334 57.600 56.287 -0.035 0.000 0.927 98 K CB -0.120 32.348 32.500 -0.053 0.000 0.713 98 K HN 0.234 nan 8.250 nan 0.000 0.443 99 D N 0.585 120.970 120.400 -0.025 0.000 2.479 99 D HA 0.034 4.674 4.640 0.001 0.000 0.218 99 D C 0.280 176.580 176.300 0.000 0.000 1.131 99 D CA 0.021 54.011 54.000 -0.017 0.000 0.916 99 D CB 1.341 42.124 40.800 -0.027 0.000 1.022 99 D HN -0.140 nan 8.370 nan 0.000 0.515 100 K N 1.863 122.266 120.400 0.004 0.000 2.589 100 K HA -0.175 4.146 4.320 0.001 0.000 0.195 100 K C 1.465 178.060 176.600 -0.009 0.000 1.040 100 K CA 1.139 57.432 56.287 0.010 0.000 0.950 100 K CB 0.074 32.578 32.500 0.008 0.000 0.781 100 K HN 0.529 nan 8.250 nan 0.000 0.486 101 Q N -0.920 118.869 119.800 -0.018 0.000 2.354 101 Q HA 0.046 4.387 4.340 0.001 0.000 0.203 101 Q C 0.558 176.523 176.000 -0.059 0.000 0.933 101 Q CA 0.034 55.816 55.803 -0.036 0.000 0.901 101 Q CB -0.082 28.637 28.738 -0.031 0.000 1.007 101 Q HN 0.256 nan 8.270 nan 0.000 0.495 102 L N 2.264 123.464 121.223 -0.038 0.000 2.417 102 L HA 0.239 4.580 4.340 0.001 0.000 0.268 102 L C -0.893 175.922 176.870 -0.092 0.000 1.158 102 L CA -0.462 54.351 54.840 -0.045 0.000 0.819 102 L CB 0.834 42.898 42.059 0.009 0.000 1.112 102 L HN 0.175 nan 8.230 nan 0.000 0.458 103 N N 4.804 123.356 118.700 -0.248 0.000 2.372 103 N HA 0.515 5.256 4.740 0.001 0.000 0.285 103 N C -1.204 174.120 175.510 -0.311 0.000 1.008 103 N CA -0.174 52.484 53.050 -0.653 0.000 0.880 103 N CB 1.873 39.429 38.487 -1.551 0.000 1.239 103 N HN 0.457 nan 8.380 nan 0.000 0.484 104 F N -0.819 119.081 119.950 -0.083 0.000 2.662 104 F HA 0.752 5.279 4.527 0.001 0.000 0.312 104 F C -1.024 175.041 175.800 0.442 0.000 1.113 104 F CA -1.225 56.939 58.000 0.273 0.000 0.951 104 F CB 0.685 39.736 39.000 0.085 0.000 1.344 104 F HN 0.134 nan 8.300 nan 0.000 0.462 105 V N -0.285 119.976 119.914 0.579 0.000 2.769 105 V HA 0.972 5.092 4.120 0.001 0.000 0.312 105 V C -0.459 175.897 176.094 0.438 0.000 1.061 105 V CA -0.817 61.710 62.300 0.379 0.000 0.931 105 V CB 0.969 32.809 31.823 0.030 0.000 1.010 105 V HN 1.485 nan 8.190 nan 0.000 0.433 106 A N 2.523 125.580 122.820 0.394 0.000 2.274 106 A HA 0.668 4.989 4.320 0.001 0.000 0.309 106 A C -0.032 177.501 177.584 -0.086 0.000 1.226 106 A CA -0.349 51.724 52.037 0.060 0.000 0.853 106 A CB 0.253 19.437 19.000 0.305 0.000 1.146 106 A HN 1.136 nan 8.150 nan 0.000 0.518 107 C N 2.929 122.036 119.300 -0.322 0.000 2.265 107 C HA 0.734 5.195 4.460 0.001 0.000 0.332 107 C C 1.136 175.866 174.990 -0.435 0.000 1.248 107 C CA -0.314 58.586 59.018 -0.197 0.000 1.727 107 C CB -0.065 27.703 27.740 0.046 0.000 2.348 107 C HN 1.013 nan 8.230 nan 0.000 0.519 108 G N 1.482 110.069 108.800 -0.354 0.000 2.735 108 G HA2 0.532 4.493 3.960 0.001 0.000 0.301 108 G HA3 0.532 4.493 3.960 0.001 0.000 0.301 108 G C 0.485 175.039 174.900 -0.577 0.000 1.279 108 G CA -0.634 44.111 45.100 -0.593 0.000 1.019 108 G HN 0.714 nan 8.290 nan 0.000 0.497 109 L N -0.783 120.168 121.223 -0.454 0.000 2.027 109 L HA -0.060 4.281 4.340 0.001 0.000 0.206 109 L C 2.837 179.785 176.870 0.130 0.000 1.074 109 L CA 1.777 56.600 54.840 -0.028 0.000 0.745 109 L CB -0.028 41.953 42.059 -0.131 0.000 0.898 109 L HN 0.770 nan 8.230 nan 0.000 0.433 110 Q N -1.612 118.223 119.800 0.058 0.000 2.250 110 Q HA -0.015 4.326 4.340 0.001 0.000 0.200 110 Q C 0.528 176.511 176.000 -0.029 0.000 0.941 110 Q CA 0.607 56.446 55.803 0.061 0.000 0.872 110 Q CB 0.611 29.370 28.738 0.034 0.000 0.965 110 Q HN 0.347 nan 8.270 nan 0.000 0.480 111 S N -2.125 113.524 115.700 -0.084 0.000 2.636 111 S HA 0.718 5.188 4.470 0.001 0.000 0.268 111 S C -1.906 172.394 174.600 -0.500 0.000 1.159 111 S CA -0.373 57.637 58.200 -0.317 0.000 0.815 111 S CB 1.317 64.210 63.200 -0.511 0.000 1.130 111 S HN 0.296 nan 8.310 nan 0.000 0.471 112 A N 0.894 123.383 122.820 -0.552 0.000 2.294 112 A HA 0.890 5.211 4.320 0.001 0.000 0.330 112 A C -1.852 175.268 177.584 -0.773 0.000 1.133 112 A CA -0.337 51.422 52.037 -0.463 0.000 0.836 112 A CB 0.499 19.319 19.000 -0.300 0.000 1.190 112 A HN 0.709 nan 8.150 nan 0.000 0.492 113 Y N -1.016 119.242 120.300 -0.069 0.000 2.553 113 Y HA 0.650 5.201 4.550 0.001 0.000 0.347 113 Y C -0.178 175.732 175.900 0.016 0.000 1.019 113 Y CA -0.887 57.186 58.100 -0.045 0.000 1.032 113 Y CB 2.227 40.657 38.460 -0.050 0.000 1.284 113 Y HN 0.617 nan 8.280 nan 0.000 0.466 114 V N 1.099 121.049 119.914 0.061 0.000 3.012 114 V HA 0.539 4.660 4.120 0.001 0.000 0.307 114 V C -0.559 175.435 176.094 -0.167 0.000 1.166 114 V CA -0.726 61.604 62.300 0.050 0.000 0.974 114 V CB 2.271 34.156 31.823 0.103 0.000 1.040 114 V HN 0.854 nan 8.190 nan 0.000 0.428 115 S N 3.013 118.599 115.700 -0.189 0.000 2.552 115 S HA 0.062 4.532 4.470 0.001 0.000 0.289 115 S C 1.195 175.745 174.600 -0.083 0.000 1.304 115 S CA 0.704 58.770 58.200 -0.224 0.000 1.063 115 S CB 0.552 63.727 63.200 -0.043 0.000 0.848 115 S HN 1.019 nan 8.310 nan 0.000 0.499 116 E N 3.323 123.467 120.200 -0.092 0.000 2.516 116 E HA -0.057 4.294 4.350 0.001 0.000 0.199 116 E C 0.203 176.794 176.600 -0.016 0.000 1.069 116 E CA 0.447 56.821 56.400 -0.043 0.000 0.876 116 E CB -0.150 29.521 29.700 -0.047 0.000 0.843 116 E HN 0.590 nan 8.360 nan 0.000 0.530 117 N N 0.744 119.437 118.700 -0.011 0.000 2.177 117 N HA 0.163 4.904 4.740 0.001 0.000 0.218 117 N C -0.218 175.301 175.510 0.015 0.000 1.182 117 N CA 0.215 53.266 53.050 0.002 0.000 0.882 117 N CB 1.157 39.642 38.487 -0.003 0.000 1.052 117 N HN 0.175 nan 8.380 nan 0.000 0.519 118 A N 2.094 124.937 122.820 0.037 0.000 2.445 118 A HA 0.379 4.700 4.320 0.001 0.000 0.242 118 A C -2.064 175.580 177.584 0.101 0.000 1.075 118 A CA -0.644 51.438 52.037 0.075 0.000 0.777 118 A CB -0.316 18.812 19.000 0.214 0.000 1.013 118 A HN -0.048 nan 8.150 nan 0.000 0.493 119 P HA 0.021 nan 4.420 nan 0.000 0.265 119 P C 0.741 178.129 177.300 0.147 0.000 1.193 119 P CA 0.096 63.257 63.100 0.102 0.000 0.765 119 P CB 0.538 32.290 31.700 0.086 0.000 0.823 120 E N 3.020 123.277 120.200 0.095 0.000 2.171 120 E HA -0.274 4.077 4.350 0.001 0.000 0.197 120 E C 1.615 178.272 176.600 0.095 0.000 0.997 120 E CA 1.459 57.907 56.400 0.081 0.000 0.810 120 E CB -0.191 29.539 29.700 0.051 0.000 0.738 120 E HN 0.523 nan 8.360 nan 0.000 0.467 121 A N 0.359 123.247 122.820 0.113 0.000 1.930 121 A HA -0.132 4.189 4.320 0.001 0.000 0.217 121 A C 1.913 179.596 177.584 0.165 0.000 1.175 121 A CA 1.020 53.129 52.037 0.118 0.000 0.627 121 A CB -0.715 18.350 19.000 0.110 0.000 0.815 121 A HN 0.502 nan 8.150 nan 0.000 0.443 122 F N 0.840 120.819 119.950 0.047 0.000 2.146 122 F HA -0.125 4.403 4.527 0.001 0.000 0.298 122 F C 2.171 178.024 175.800 0.089 0.000 1.096 122 F CA 1.813 59.848 58.000 0.059 0.000 1.275 122 F CB -0.375 38.647 39.000 0.038 0.000 1.008 122 F HN 0.021 nan 8.300 nan 0.000 0.480 123 V N 0.693 120.613 119.914 0.010 0.000 2.343 123 V HA -0.288 3.833 4.120 0.001 0.000 0.247 123 V C 2.797 178.860 176.094 -0.051 0.000 1.051 123 V CA 1.774 64.026 62.300 -0.080 0.000 1.036 123 V CB -1.693 30.146 31.823 0.026 0.000 0.654 123 V HN 0.475 nan 8.190 nan 0.000 0.451 124 A N -0.044 122.781 122.820 0.008 0.000 1.908 124 A HA -0.180 4.140 4.320 0.001 0.000 0.218 124 A C 2.272 179.889 177.584 0.054 0.000 1.181 124 A CA 1.934 53.988 52.037 0.028 0.000 0.627 124 A CB -0.584 18.441 19.000 0.042 0.000 0.818 124 A HN 0.415 nan 8.150 nan 0.000 0.445 125 L N -1.002 120.258 121.223 0.060 0.000 2.046 125 L HA -0.116 4.224 4.340 0.001 0.000 0.208 125 L C 2.191 179.197 176.870 0.228 0.000 1.077 125 L CA 2.072 56.999 54.840 0.146 0.000 0.747 125 L CB -0.774 41.368 42.059 0.139 0.000 0.896 125 L HN 0.326 nan 8.230 nan 0.000 0.432 126 M N -0.341 119.286 119.600 0.045 0.000 2.319 126 M HA -0.034 4.447 4.480 0.001 0.000 0.265 126 M C 2.361 178.837 176.300 0.294 0.000 1.068 126 M CA 1.273 56.673 55.300 0.167 0.000 1.118 126 M CB -1.465 31.016 32.600 -0.199 0.000 1.395 126 M HN 0.330 nan 8.290 nan 0.000 0.435 127 A N 0.372 123.282 122.820 0.149 0.000 2.070 127 A HA -0.148 4.173 4.320 0.001 0.000 0.220 127 A C 2.198 179.896 177.584 0.190 0.000 1.159 127 A CA 1.330 53.456 52.037 0.148 0.000 0.656 127 A CB -0.528 18.502 19.000 0.050 0.000 0.800 127 A HN 0.479 nan 8.150 nan 0.000 0.453 128 K N -1.550 118.953 120.400 0.173 0.000 2.366 128 K HA -0.051 4.270 4.320 0.001 0.000 0.198 128 K C 1.043 177.578 176.600 -0.107 0.000 1.044 128 K CA 1.211 57.539 56.287 0.068 0.000 0.973 128 K CB -0.078 32.430 32.500 0.012 0.000 0.767 128 K HN 0.706 nan 8.250 nan 0.000 0.475 129 H N -2.290 116.808 119.070 0.046 0.000 2.885 129 H HA 0.142 4.699 4.556 0.001 0.000 0.260 129 H C -0.699 174.272 175.328 -0.595 0.000 0.985 129 H CA 0.160 56.048 56.048 -0.266 0.000 1.210 129 H CB 0.595 30.139 29.762 -0.364 0.000 1.466 129 H HN -0.029 nan 8.280 nan 0.000 0.493 130 Y N -0.070 120.337 120.300 0.178 0.000 2.349 130 Y HA 0.241 4.792 4.550 0.001 0.000 0.324 130 Y C 0.427 176.434 175.900 0.179 0.000 1.005 130 Y CA -0.686 57.489 58.100 0.125 0.000 1.240 130 Y CB 0.664 39.178 38.460 0.090 0.000 1.117 130 Y HN 0.254 nan 8.280 nan 0.000 0.463 131 H N 1.248 120.371 119.070 0.088 0.000 2.502 131 H HA 0.126 4.683 4.556 0.001 0.000 0.283 131 H C 0.339 175.661 175.328 -0.009 0.000 1.015 131 H CA 0.405 56.464 56.048 0.018 0.000 1.298 131 H CB 0.584 30.334 29.762 -0.020 0.000 1.411 131 H HN 0.320 nan 8.280 nan 0.000 0.556 132 R N 1.465 122.039 120.500 0.124 0.000 2.278 132 R HA 0.258 4.598 4.340 0.001 0.000 0.322 132 R C -1.563 174.697 176.300 -0.067 0.000 1.058 132 R CA -0.497 55.578 56.100 -0.043 0.000 0.991 132 R CB 0.992 31.194 30.300 -0.165 0.000 1.140 132 R HN -0.010 nan 8.270 nan 0.000 0.518 133 L N 3.148 124.318 121.223 -0.089 0.000 2.457 133 L HA 0.357 4.698 4.340 0.001 0.000 0.266 133 L C -1.107 175.677 176.870 -0.143 0.000 0.979 133 L CA -0.382 54.382 54.840 -0.126 0.000 0.857 133 L CB 1.311 43.357 42.059 -0.021 0.000 1.213 133 L HN 0.329 nan 8.230 nan 0.000 0.418 134 K N 6.034 126.300 120.400 -0.225 0.000 2.185 134 K HA 0.659 4.980 4.320 0.001 0.000 0.269 134 K C -2.588 173.993 176.600 -0.033 0.000 0.987 134 K CA -1.799 54.419 56.287 -0.115 0.000 0.865 134 K CB 1.532 33.971 32.500 -0.100 0.000 1.090 134 K HN 0.296 nan 8.250 nan 0.000 0.450 135 P HA 0.034 nan 4.420 nan 0.000 0.276 135 P C -1.259 176.016 177.300 -0.042 0.000 1.230 135 P CA -0.535 62.543 63.100 -0.037 0.000 0.776 135 P CB 1.065 32.746 31.700 -0.032 0.000 0.888 136 V N 0.393 120.239 119.914 -0.113 0.000 3.007 136 V HA 0.449 4.570 4.120 0.001 0.000 0.311 136 V C 0.825 176.808 176.094 -0.185 0.000 1.120 136 V CA -0.831 61.384 62.300 -0.142 0.000 0.980 136 V CB 2.379 34.090 31.823 -0.186 0.000 1.033 136 V HN 0.448 nan 8.190 nan 0.000 0.429 137 K N 1.133 121.456 120.400 -0.127 0.000 2.076 137 K HA 0.182 4.503 4.320 0.001 0.000 0.204 137 K C -0.027 176.514 176.600 -0.099 0.000 1.051 137 K CA 1.203 57.433 56.287 -0.094 0.000 0.949 137 K CB 0.103 32.572 32.500 -0.052 0.000 0.726 137 K HN 0.802 nan 8.250 nan 0.000 0.443 138 D N -0.896 119.441 120.400 -0.105 0.000 2.686 138 D HA 0.147 4.787 4.640 0.001 0.000 0.249 138 D C -0.053 176.230 176.300 -0.028 0.000 1.260 138 D CA -0.710 53.270 54.000 -0.033 0.000 0.910 138 D CB 0.809 41.616 40.800 0.011 0.000 1.323 138 D HN 0.006 nan 8.370 nan 0.000 0.561 139 Y N 1.433 121.760 120.300 0.044 0.000 2.315 139 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 139 Y C 2.005 177.925 175.900 0.033 0.000 1.154 139 Y CA 0.902 59.043 58.100 0.068 0.000 1.229 139 Y CB 0.096 38.686 38.460 0.217 0.000 0.980 139 Y HN 0.486 nan 8.280 nan 0.000 0.540 140 Q N -0.123 119.784 119.800 0.179 0.000 2.482 140 Q HA -0.104 4.237 4.340 0.001 0.000 0.209 140 Q C 0.986 177.006 176.000 0.033 0.000 0.961 140 Q CA 0.717 56.579 55.803 0.098 0.000 0.945 140 Q CB 0.235 29.023 28.738 0.084 0.000 1.012 140 Q HN 0.452 nan 8.270 nan 0.000 0.515 141 E N 0.109 120.307 120.200 -0.003 0.000 2.548 141 E HA 0.193 4.544 4.350 0.001 0.000 0.206 141 E C -0.336 176.204 176.600 -0.099 0.000 1.005 141 E CA -0.185 56.191 56.400 -0.040 0.000 0.951 141 E CB 0.318 29.996 29.700 -0.037 0.000 1.035 141 E HN 0.177 nan 8.360 nan 0.000 0.470 142 I N 1.690 122.168 120.570 -0.154 0.000 2.517 142 I HA -0.002 4.169 4.170 0.001 0.000 0.285 142 I C 0.148 176.125 176.117 -0.233 0.000 1.106 142 I CA 0.150 61.258 61.300 -0.319 0.000 1.402 142 I CB 0.529 38.206 38.000 -0.539 0.000 1.399 142 I HN -0.004 nan 8.210 nan 0.000 0.535 143 D N 6.228 126.509 120.400 -0.199 0.000 2.524 143 D HA 0.243 4.883 4.640 0.001 0.000 0.222 143 D C -0.799 175.443 176.300 -0.097 0.000 1.142 143 D CA 0.062 53.996 54.000 -0.109 0.000 0.973 143 D CB 0.173 40.936 40.800 -0.061 0.000 1.025 143 D HN 0.459 nan 8.370 nan 0.000 0.519 144 D N 0.907 121.238 120.400 -0.114 0.000 2.755 144 D HA 0.124 4.765 4.640 0.001 0.000 0.277 144 D C -1.345 174.894 176.300 -0.103 0.000 1.261 144 D CA -0.603 53.351 54.000 -0.077 0.000 0.759 144 D CB 1.366 42.161 40.800 -0.008 0.000 1.279 144 D HN -0.035 nan 8.370 nan 0.000 0.420 145 V N 2.045 121.890 119.914 -0.115 0.000 2.488 145 V HA 0.367 4.487 4.120 0.001 0.000 0.277 145 V C 0.163 176.091 176.094 -0.276 0.000 1.046 145 V CA -0.216 62.007 62.300 -0.128 0.000 0.986 145 V CB 0.690 32.449 31.823 -0.106 0.000 0.989 145 V HN 0.337 nan 8.190 nan 0.000 0.475 146 L N 6.032 127.122 121.223 -0.222 0.000 2.317 146 L HA 0.511 4.852 4.340 0.001 0.000 0.281 146 L C 0.121 176.868 176.870 -0.205 0.000 1.024 146 L CA -0.363 54.267 54.840 -0.350 0.000 0.810 146 L CB 1.374 43.296 42.059 -0.228 0.000 1.240 146 L HN 0.812 nan 8.230 nan 0.000 0.427 147 F N 0.082 120.001 119.950 -0.052 0.000 2.838 147 F HA 0.547 5.075 4.527 0.001 0.000 0.329 147 F C -0.154 175.649 175.800 0.005 0.000 1.116 147 F CA -0.917 57.085 58.000 0.004 0.000 1.155 147 F CB -0.092 38.927 39.000 0.032 0.000 1.106 147 F HN 0.302 nan 8.300 nan 0.000 0.538 148 K N 0.101 120.601 120.400 0.166 0.000 2.685 148 K HA 0.529 4.850 4.320 0.001 0.000 0.290 148 K C -2.370 174.102 176.600 -0.214 0.000 1.018 148 K CA -0.433 55.953 56.287 0.164 0.000 0.860 148 K CB 1.761 34.466 32.500 0.341 0.000 1.498 148 K HN -0.049 nan 8.250 nan 0.000 0.390 149 F N -0.012 120.031 119.950 0.155 0.000 2.599 149 F HA 0.548 5.076 4.527 0.001 0.000 0.311 149 F C -0.152 175.749 175.800 0.169 0.000 1.076 149 F CA -0.635 57.444 58.000 0.132 0.000 0.937 149 F CB 2.409 41.421 39.000 0.019 0.000 1.282 149 F HN 0.316 nan 8.300 nan 0.000 0.460 150 S N 1.936 117.876 115.700 0.399 0.000 2.548 150 S HA 0.851 5.321 4.470 0.001 0.000 0.276 150 S C -1.712 173.157 174.600 0.448 0.000 1.129 150 S CA -0.407 58.023 58.200 0.383 0.000 0.931 150 S CB 0.823 64.253 63.200 0.383 0.000 1.068 150 S HN 0.431 nan 8.310 nan 0.000 0.480 151 L N 3.657 125.115 121.223 0.393 0.000 2.319 151 L HA 0.694 5.035 4.340 0.001 0.000 0.267 151 L C -0.181 176.853 176.870 0.275 0.000 1.011 151 L CA -0.587 54.459 54.840 0.343 0.000 0.818 151 L CB 1.706 43.880 42.059 0.191 0.000 1.316 151 L HN 0.756 nan 8.230 nan 0.000 0.432 152 N N 1.693 120.511 118.700 0.197 0.000 2.430 152 N HA 0.819 5.560 4.740 0.001 0.000 0.290 152 N C -1.555 173.917 175.510 -0.063 0.000 1.063 152 N CA -0.548 52.480 53.050 -0.038 0.000 0.883 152 N CB 1.279 39.830 38.487 0.107 0.000 1.465 152 N HN 0.644 nan 8.380 nan 0.000 0.493 153 L N -0.220 120.919 121.223 -0.141 0.000 2.892 153 L HA 0.799 5.139 4.340 0.001 0.000 0.269 153 L C -2.674 174.100 176.870 -0.160 0.000 1.058 153 L CA -2.190 52.580 54.840 -0.117 0.000 0.923 153 L CB 1.195 43.203 42.059 -0.084 0.000 1.518 153 L HN 0.234 nan 8.230 nan 0.000 0.402 154 P HA 0.014 nan 4.420 nan 0.000 0.258 154 P C 0.047 177.222 177.300 -0.208 0.000 1.187 154 P CA 0.260 63.279 63.100 -0.134 0.000 0.767 154 P CB 0.261 31.921 31.700 -0.068 0.000 0.770 155 D N 3.236 123.397 120.400 -0.399 0.000 2.271 155 D HA -0.228 4.412 4.640 0.001 0.000 0.207 155 D C 1.265 177.439 176.300 -0.210 0.000 0.983 155 D CA 1.099 54.804 54.000 -0.491 0.000 0.878 155 D CB 0.278 40.360 40.800 -1.196 0.000 0.920 155 D HN 0.544 nan 8.370 nan 0.000 0.479 156 E N -0.608 119.522 120.200 -0.116 0.000 2.285 156 E HA -0.120 4.230 4.350 0.001 0.000 0.194 156 E C 1.691 178.267 176.600 -0.040 0.000 0.997 156 E CA 0.402 56.777 56.400 -0.040 0.000 0.845 156 E CB 0.245 29.942 29.700 -0.006 0.000 0.782 156 E HN 0.228 nan 8.360 nan 0.000 0.491 157 Q N 0.077 119.842 119.800 -0.059 0.000 2.354 157 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 157 Q C 2.219 178.195 176.000 -0.040 0.000 0.933 157 Q CA 0.259 56.035 55.803 -0.044 0.000 0.901 157 Q CB 0.153 28.862 28.738 -0.048 0.000 1.007 157 Q HN 0.449 nan 8.270 nan 0.000 0.495 158 I N 1.583 122.121 120.570 -0.053 0.000 2.113 158 I HA -0.305 3.866 4.170 0.001 0.000 0.242 158 I C -0.681 175.430 176.117 -0.010 0.000 1.057 158 I CA 1.638 62.918 61.300 -0.033 0.000 1.314 158 I CB -1.733 36.243 38.000 -0.041 0.000 1.022 158 I HN 0.133 nan 8.210 nan 0.000 0.408 159 P HA -0.199 nan 4.420 nan 0.000 0.213 159 P C 1.915 179.212 177.300 -0.005 0.000 1.170 159 P CA 1.450 64.549 63.100 -0.001 0.000 0.902 159 P CB -0.012 31.687 31.700 -0.001 0.000 0.789 160 L N -1.063 120.154 121.223 -0.010 0.000 2.046 160 L HA -0.113 4.228 4.340 0.001 0.000 0.208 160 L C 2.402 179.265 176.870 -0.011 0.000 1.077 160 L CA 1.802 56.635 54.840 -0.012 0.000 0.747 160 L CB -1.619 40.431 42.059 -0.014 0.000 0.896 160 L HN -0.084 nan 8.230 nan 0.000 0.432 161 V N 0.133 120.040 119.914 -0.012 0.000 2.343 161 V HA -0.288 3.833 4.120 0.001 0.000 0.247 161 V C 2.531 178.625 176.094 0.000 0.000 1.051 161 V CA 1.479 63.771 62.300 -0.013 0.000 1.036 161 V CB -0.276 31.536 31.823 -0.019 0.000 0.654 161 V HN 0.302 nan 8.190 nan 0.000 0.451 162 I N 0.163 120.741 120.570 0.013 0.000 2.361 162 I HA -0.234 3.937 4.170 0.001 0.000 0.251 162 I C 2.204 178.357 176.117 0.060 0.000 1.133 162 I CA 1.474 62.798 61.300 0.040 0.000 1.413 162 I CB -0.453 37.575 38.000 0.046 0.000 1.073 162 I HN 0.365 nan 8.210 nan 0.000 0.424 163 D N 1.289 121.703 120.400 0.024 0.000 2.077 163 D HA -0.183 4.457 4.640 0.001 0.000 0.196 163 D C 2.099 178.416 176.300 0.029 0.000 0.986 163 D CA 1.439 55.442 54.000 0.005 0.000 0.829 163 D CB -0.314 40.470 40.800 -0.027 0.000 0.983 163 D HN 0.438 nan 8.370 nan 0.000 0.453 164 K N 0.869 121.275 120.400 0.010 0.000 2.063 164 K HA -0.100 4.221 4.320 0.001 0.000 0.208 164 K C 2.267 178.873 176.600 0.010 0.000 1.048 164 K CA 1.030 57.319 56.287 0.003 0.000 0.928 164 K CB -0.555 31.936 32.500 -0.015 0.000 0.713 164 K HN 0.148 nan 8.250 nan 0.000 0.442 165 L N 0.828 122.055 121.223 0.008 0.000 2.056 165 L HA -0.145 4.196 4.340 0.001 0.000 0.207 165 L C 3.058 179.941 176.870 0.022 0.000 1.078 165 L CA 1.273 56.103 54.840 -0.017 0.000 0.749 165 L CB -0.794 41.242 42.059 -0.037 0.000 0.901 165 L HN 0.448 nan 8.230 nan 0.000 0.433 166 H N 0.283 119.334 119.070 -0.032 0.000 2.352 166 H HA -0.148 4.408 4.556 0.001 0.000 0.299 166 H C 2.050 177.364 175.328 -0.023 0.000 1.097 166 H CA 2.144 58.180 56.048 -0.020 0.000 1.311 166 H CB 0.082 29.839 29.762 -0.009 0.000 1.377 166 H HN 0.119 nan 8.280 nan 0.000 0.504 167 V N 1.033 121.094 119.914 0.244 0.000 2.488 167 V HA -0.121 4.000 4.120 0.001 0.000 0.246 167 V C 3.064 179.186 176.094 0.046 0.000 1.046 167 V CA 1.310 63.703 62.300 0.156 0.000 1.053 167 V CB -1.126 30.744 31.823 0.079 0.000 0.679 167 V HN 0.563 nan 8.190 nan 0.000 0.458 168 A N -0.094 122.731 122.820 0.007 0.000 1.930 168 A HA -0.028 4.293 4.320 0.001 0.000 0.217 168 A C 1.989 179.536 177.584 -0.061 0.000 1.175 168 A CA 1.464 53.480 52.037 -0.035 0.000 0.627 168 A CB -0.360 18.605 19.000 -0.057 0.000 0.815 168 A HN 0.529 nan 8.150 nan 0.000 0.443 169 L N 0.060 121.236 121.223 -0.078 0.000 2.667 169 L HA 0.120 4.461 4.340 0.001 0.000 0.232 169 L C 0.496 177.303 176.870 -0.106 0.000 1.138 169 L CA -0.394 54.383 54.840 -0.105 0.000 0.921 169 L CB -0.172 41.809 42.059 -0.130 0.000 1.180 169 L HN 0.372 nan 8.230 nan 0.000 0.487 170 D N 1.146 121.487 120.400 -0.100 0.000 2.506 170 D HA -0.017 4.624 4.640 0.001 0.000 0.234 170 D C 1.236 177.497 176.300 -0.064 0.000 1.143 170 D CA 1.648 55.582 54.000 -0.110 0.000 0.871 170 D CB 1.181 41.951 40.800 -0.049 0.000 1.190 170 D HN 0.313 nan 8.370 nan 0.000 0.459 171 G N 2.756 111.522 108.800 -0.057 0.000 2.253 171 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 171 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 171 G C 1.121 176.007 174.900 -0.023 0.000 0.998 171 G CA 0.599 45.683 45.100 -0.027 0.000 0.621 171 G HN 0.573 nan 8.290 nan 0.000 0.524 172 I N -0.881 119.664 120.570 -0.041 0.000 3.534 172 I HA 0.460 4.630 4.170 0.001 0.000 0.251 172 I C 1.101 177.209 176.117 -0.016 0.000 1.136 172 I CA 0.525 61.808 61.300 -0.028 0.000 1.475 172 I CB 0.191 38.159 38.000 -0.054 0.000 1.526 172 I HN 0.113 nan 8.210 nan 0.000 0.454 173 M N 0.672 120.246 119.600 -0.043 0.000 2.484 173 M HA 0.366 4.847 4.480 0.001 0.000 0.289 173 M C -1.008 175.252 176.300 -0.067 0.000 1.206 173 M CA -0.504 54.784 55.300 -0.019 0.000 0.892 173 M CB 3.439 36.048 32.600 0.014 0.000 1.712 173 M HN -0.119 nan 8.290 nan 0.000 0.462 174 K N 2.535 122.913 120.400 -0.037 0.000 2.274 174 K HA 0.586 4.907 4.320 0.001 0.000 0.262 174 K C -2.704 173.897 176.600 0.002 0.000 0.961 174 K CA -1.596 54.649 56.287 -0.070 0.000 0.833 174 K CB 1.722 34.194 32.500 -0.046 0.000 1.102 174 K HN 0.149 nan 8.250 nan 0.000 0.436 175 P HA 0.126 nan 4.420 nan 0.000 0.281 175 P C -1.286 176.063 177.300 0.081 0.000 1.252 175 P CA -0.470 62.662 63.100 0.054 0.000 0.778 175 P CB 1.162 32.895 31.700 0.056 0.000 0.895 176 V N 2.208 122.177 119.914 0.091 0.000 2.962 176 V HA 0.507 4.628 4.120 0.001 0.000 0.313 176 V C 0.188 176.343 176.094 0.101 0.000 1.099 176 V CA -0.725 61.631 62.300 0.093 0.000 0.971 176 V CB 2.353 34.233 31.823 0.095 0.000 1.028 176 V HN 0.571 nan 8.190 nan 0.000 0.430 177 T N -0.021 114.589 114.554 0.093 0.000 2.889 177 T HA 0.631 4.982 4.350 0.001 0.000 0.291 177 T C 0.133 174.900 174.700 0.112 0.000 0.995 177 T CA -0.099 62.063 62.100 0.103 0.000 1.092 177 T CB 1.725 70.645 68.868 0.087 0.000 0.954 177 T HN 0.700 nan 8.240 nan 0.000 0.506 178 S N 1.742 117.531 115.700 0.148 0.000 3.831 178 S HA 0.785 5.256 4.470 0.001 0.000 0.222 178 S C 1.138 175.843 174.600 0.175 0.000 1.036 178 S CA -0.080 58.194 58.200 0.123 0.000 1.519 178 S CB 0.123 63.364 63.200 0.068 0.000 1.039 178 S HN 1.172 nan 8.310 nan 0.000 0.690 179 G N 0.524 109.444 108.800 0.200 0.000 2.529 179 G HA2 0.278 4.239 3.960 0.001 0.000 0.277 179 G HA3 0.278 4.239 3.960 0.001 0.000 0.277 179 G C -0.524 174.627 174.900 0.418 0.000 1.383 179 G CA -0.465 44.820 45.100 0.310 0.000 1.050 179 G HN 0.517 nan 8.290 nan 0.000 0.526 180 F N 0.747 120.854 119.950 0.262 0.000 2.578 180 F HA 0.386 4.914 4.527 0.001 0.000 0.381 180 F C 1.384 177.259 175.800 0.125 0.000 1.069 180 F CA 0.854 58.957 58.000 0.171 0.000 1.231 180 F CB 0.339 39.417 39.000 0.130 0.000 1.086 180 F HN 0.963 nan 8.300 nan 0.000 0.564 181 G N 4.793 113.303 108.800 -0.483 0.000 2.179 181 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 181 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 181 G C -0.340 174.355 174.900 -0.341 0.000 1.010 181 G CA 0.041 44.860 45.100 -0.469 0.000 0.736 181 G HN 0.597 nan 8.290 nan 0.000 0.513 182 F N -0.462 119.471 119.950 -0.028 0.000 2.507 182 F HA 0.721 5.248 4.527 0.001 0.000 0.325 182 F C 0.495 176.319 175.800 0.041 0.000 1.116 182 F CA -1.067 56.951 58.000 0.030 0.000 0.930 182 F CB 1.752 40.771 39.000 0.032 0.000 1.146 182 F HN -0.050 nan 8.300 nan 0.000 0.447 183 I N 3.555 124.297 120.570 0.287 0.000 2.499 183 I HA 0.300 4.471 4.170 0.001 0.000 0.288 183 I C -1.238 175.012 176.117 0.221 0.000 1.048 183 I CA -0.713 60.703 61.300 0.193 0.000 1.062 183 I CB 1.841 39.911 38.000 0.115 0.000 1.238 183 I HN 0.441 nan 8.210 nan 0.000 0.426 184 D N 6.965 127.476 120.400 0.185 0.000 2.248 184 D HA 0.520 5.160 4.640 0.001 0.000 0.246 184 D C -0.597 175.801 176.300 0.164 0.000 1.027 184 D CA -0.293 53.825 54.000 0.195 0.000 0.853 184 D CB 2.905 43.810 40.800 0.175 0.000 1.243 184 D HN 0.272 nan 8.370 nan 0.000 0.462 185 L N 3.217 124.559 121.223 0.197 0.000 2.276 185 L HA 0.482 4.823 4.340 0.001 0.000 0.286 185 L C 0.270 177.262 176.870 0.204 0.000 1.024 185 L CA -0.706 54.234 54.840 0.166 0.000 0.826 185 L CB 0.769 42.919 42.059 0.152 0.000 1.211 185 L HN 0.256 nan 8.230 nan 0.000 0.422 186 I N 0.488 121.145 120.570 0.145 0.000 2.797 186 I HA 0.536 4.707 4.170 0.001 0.000 0.307 186 I C -0.134 176.053 176.117 0.116 0.000 1.033 186 I CA -0.964 60.423 61.300 0.145 0.000 1.071 186 I CB 2.026 40.099 38.000 0.121 0.000 1.255 186 I HN 0.335 nan 8.210 nan 0.000 0.445 187 I N 3.906 124.549 120.570 0.122 0.000 2.598 187 I HA 0.181 4.351 4.170 0.001 0.000 0.284 187 I C -2.015 174.137 176.117 0.059 0.000 1.140 187 I CA -1.358 59.999 61.300 0.095 0.000 1.420 187 I CB 0.167 38.235 38.000 0.114 0.000 1.387 187 I HN 0.369 nan 8.210 nan 0.000 0.553 188 P HA -0.059 nan 4.420 nan 0.000 0.260 188 P C 0.810 178.114 177.300 0.007 0.000 1.172 188 P CA 0.956 64.071 63.100 0.025 0.000 0.760 188 P CB 0.404 32.111 31.700 0.011 0.000 0.773 189 G N 2.838 111.646 108.800 0.012 0.000 2.225 189 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 189 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 189 G C 0.226 174.915 174.900 -0.351 0.000 0.988 189 G CA -0.323 44.715 45.100 -0.104 0.000 0.625 189 G HN 0.509 nan 8.290 nan 0.000 0.527 190 L N 2.806 123.932 121.223 -0.161 0.000 2.480 190 L HA 0.397 4.737 4.340 0.001 0.000 0.243 190 L C 1.061 177.871 176.870 -0.099 0.000 1.315 190 L CA -0.542 54.208 54.840 -0.149 0.000 1.231 190 L CB -0.743 41.322 42.059 0.009 0.000 1.444 190 L HN 0.557 nan 8.230 nan 0.000 0.409 191 H N -2.164 116.911 119.070 0.008 0.000 2.713 191 H HA 0.421 4.978 4.556 0.001 0.000 0.340 191 H C 0.631 175.955 175.328 -0.007 0.000 1.271 191 H CA -1.184 54.869 56.048 0.009 0.000 1.306 191 H CB 0.688 30.456 29.762 0.009 0.000 1.839 191 H HN -0.083 nan 8.280 nan 0.000 0.627 192 K N -0.092 120.439 120.400 0.219 0.000 2.063 192 K HA -0.179 4.142 4.320 0.001 0.000 0.208 192 K C 2.176 178.854 176.600 0.131 0.000 1.048 192 K CA 1.596 57.953 56.287 0.117 0.000 0.928 192 K CB -0.372 32.167 32.500 0.065 0.000 0.713 192 K HN 0.642 nan 8.250 nan 0.000 0.442 193 A N 2.131 125.108 122.820 0.263 0.000 1.940 193 A HA -0.234 4.086 4.320 0.001 0.000 0.219 193 A C 2.020 179.676 177.584 0.121 0.000 1.176 193 A CA 1.718 53.863 52.037 0.180 0.000 0.631 193 A CB -0.700 18.389 19.000 0.149 0.000 0.814 193 A HN 0.397 nan 8.150 nan 0.000 0.446 194 N N 0.033 118.781 118.700 0.081 0.000 2.120 194 N HA -0.128 4.612 4.740 0.001 0.000 0.188 194 N C 1.911 177.316 175.510 -0.174 0.000 1.024 194 N CA 1.618 54.563 53.050 -0.175 0.000 0.852 194 N CB -0.378 37.826 38.487 -0.471 0.000 1.003 194 N HN 0.380 nan 8.380 nan 0.000 0.424 195 G N 1.566 110.297 108.800 -0.115 0.000 2.404 195 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 195 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 195 G C 1.768 176.591 174.900 -0.128 0.000 1.174 195 G CA 0.514 45.547 45.100 -0.112 0.000 0.780 195 G HN 0.308 nan 8.290 nan 0.000 0.537 196 I N 1.071 121.589 120.570 -0.087 0.000 2.208 196 I HA -0.193 3.977 4.170 0.001 0.000 0.245 196 I C 2.998 179.033 176.117 -0.136 0.000 1.097 196 I CA 1.132 62.373 61.300 -0.099 0.000 1.363 196 I CB -0.228 37.750 38.000 -0.036 0.000 1.051 196 I HN 0.096 nan 8.210 nan 0.000 0.413 197 S N 0.394 116.027 115.700 -0.113 0.000 2.383 197 S HA -0.175 4.295 4.470 0.001 0.000 0.229 197 S C 2.036 176.521 174.600 -0.190 0.000 1.030 197 S CA 1.251 59.377 58.200 -0.123 0.000 1.002 197 S CB -0.266 62.876 63.200 -0.097 0.000 0.829 197 S HN 0.387 nan 8.310 nan 0.000 0.467 198 R N 0.629 120.985 120.500 -0.240 0.000 2.081 198 R HA 0.008 4.348 4.340 0.001 0.000 0.235 198 R C 2.209 178.292 176.300 -0.360 0.000 1.131 198 R CA 1.111 57.041 56.100 -0.284 0.000 0.960 198 R CB -0.481 29.634 30.300 -0.309 0.000 0.856 198 R HN 0.363 nan 8.270 nan 0.000 0.436 199 L N 0.487 121.434 121.223 -0.459 0.000 2.056 199 L HA -0.169 4.172 4.340 0.001 0.000 0.207 199 L C 2.379 178.730 176.870 -0.865 0.000 1.078 199 L CA 1.127 55.437 54.840 -0.884 0.000 0.749 199 L CB -0.453 41.004 42.059 -1.004 0.000 0.901 199 L HN 0.201 nan 8.230 nan 0.000 0.433 200 L N 0.025 121.011 121.223 -0.395 0.000 2.042 200 L HA -0.269 4.072 4.340 0.001 0.000 0.210 200 L C 2.711 179.520 176.870 -0.102 0.000 1.076 200 L CA 1.519 56.287 54.840 -0.120 0.000 0.749 200 L CB -0.555 41.485 42.059 -0.032 0.000 0.893 200 L HN 0.288 nan 8.230 nan 0.000 0.432 201 K N -0.102 120.203 120.400 -0.159 0.000 2.032 201 K HA -0.202 4.119 4.320 0.001 0.000 0.209 201 K C 2.422 178.958 176.600 -0.107 0.000 1.048 201 K CA 1.188 57.407 56.287 -0.113 0.000 0.927 201 K CB -0.010 32.411 32.500 -0.132 0.000 0.712 201 K HN 0.019 nan 8.250 nan 0.000 0.441 202 R N -0.223 120.144 120.500 -0.222 0.000 2.120 202 R HA -0.124 4.217 4.340 0.001 0.000 0.234 202 R C 1.443 177.760 176.300 0.027 0.000 1.123 202 R CA 1.164 57.156 56.100 -0.179 0.000 0.975 202 R CB -0.243 29.836 30.300 -0.368 0.000 0.866 202 R HN 0.471 nan 8.270 nan 0.000 0.446 203 W N 0.790 122.084 121.300 -0.009 0.000 3.278 203 W HA 0.181 4.842 4.660 0.001 0.000 0.308 203 W C -0.247 176.268 176.519 -0.007 0.000 1.253 203 W CA -0.912 56.429 57.345 -0.007 0.000 1.759 203 W CB -0.265 29.194 29.460 -0.001 0.000 1.093 203 W HN 0.096 nan 8.180 nan 0.000 0.648 204 D N 0.937 121.437 120.400 0.167 0.000 2.699 204 D HA -0.183 4.458 4.640 0.001 0.000 0.239 204 D C -0.135 176.233 176.300 0.113 0.000 1.136 204 D CA 0.982 55.043 54.000 0.101 0.000 0.668 204 D CB -1.463 39.385 40.800 0.080 0.000 1.060 204 D HN 0.176 nan 8.370 nan 0.000 0.429 205 L N -0.505 120.799 121.223 0.135 0.000 2.279 205 L HA 0.611 4.952 4.340 0.001 0.000 0.262 205 L C 0.770 177.695 176.870 0.090 0.000 1.019 205 L CA -0.688 54.231 54.840 0.132 0.000 0.823 205 L CB 1.968 44.153 42.059 0.209 0.000 1.358 205 L HN 0.113 nan 8.230 nan 0.000 0.432 206 S N -1.326 114.426 115.700 0.086 0.000 2.632 206 S HA 0.529 4.999 4.470 0.001 0.000 0.289 206 S C -2.477 172.169 174.600 0.076 0.000 1.115 206 S CA -1.355 56.883 58.200 0.063 0.000 0.889 206 S CB 1.997 65.227 63.200 0.049 0.000 1.116 206 S HN 0.313 nan 8.310 nan 0.000 0.486 207 P HA -0.096 nan 4.420 nan 0.000 0.220 207 P C 1.138 178.489 177.300 0.084 0.000 1.144 207 P CA 1.112 64.251 63.100 0.064 0.000 0.800 207 P CB 0.040 31.761 31.700 0.035 0.000 0.772 208 Q N -1.342 118.504 119.800 0.077 0.000 2.436 208 Q HA 0.002 4.343 4.340 0.001 0.000 0.209 208 Q C 0.885 176.995 176.000 0.184 0.000 0.965 208 Q CA 0.902 56.759 55.803 0.091 0.000 0.910 208 Q CB -0.478 28.298 28.738 0.064 0.000 0.980 208 Q HN 0.456 nan 8.270 nan 0.000 0.491 209 N N -0.039 118.766 118.700 0.175 0.000 2.235 209 N HA 0.076 4.817 4.740 0.001 0.000 0.209 209 N C -0.388 175.250 175.510 0.213 0.000 1.122 209 N CA 0.082 53.247 53.050 0.193 0.000 0.845 209 N CB 1.490 40.056 38.487 0.131 0.000 1.004 209 N HN -0.055 nan 8.380 nan 0.000 0.499 210 V N 1.373 121.435 119.914 0.247 0.000 2.483 210 V HA 0.362 4.483 4.120 0.001 0.000 0.295 210 V C 0.201 176.500 176.094 0.341 0.000 1.035 210 V CA -0.724 61.716 62.300 0.233 0.000 0.896 210 V CB 2.450 34.373 31.823 0.167 0.000 0.986 210 V HN -0.228 nan 8.190 nan 0.000 0.447 211 V N 3.889 123.972 119.914 0.282 0.000 2.417 211 V HA 0.834 4.955 4.120 0.001 0.000 0.291 211 V C 0.223 176.472 176.094 0.259 0.000 1.024 211 V CA -0.297 62.224 62.300 0.368 0.000 0.861 211 V CB 1.541 33.517 31.823 0.254 0.000 0.985 211 V HN 1.031 nan 8.190 nan 0.000 0.436 212 A N 6.423 129.433 122.820 0.316 0.000 2.386 212 A HA 0.949 5.270 4.320 0.001 0.000 0.311 212 A C -1.012 176.735 177.584 0.271 0.000 1.068 212 A CA -0.556 51.606 52.037 0.207 0.000 0.743 212 A CB 1.248 20.339 19.000 0.152 0.000 1.258 212 A HN 0.743 nan 8.150 nan 0.000 0.429 213 I N 1.601 122.272 120.570 0.170 0.000 2.466 213 I HA 0.693 4.864 4.170 0.001 0.000 0.289 213 I C 0.488 176.679 176.117 0.123 0.000 1.026 213 I CA -0.417 60.993 61.300 0.184 0.000 1.078 213 I CB 2.339 40.419 38.000 0.133 0.000 1.249 213 I HN 0.807 nan 8.210 nan 0.000 0.429 214 G N 3.290 112.170 108.800 0.134 0.000 2.687 214 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 214 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 214 G C -0.761 174.197 174.900 0.097 0.000 1.420 214 G CA -0.171 44.985 45.100 0.094 0.000 0.796 214 G HN 0.647 nan 8.290 nan 0.000 0.485 215 D N -2.468 117.979 120.400 0.078 0.000 2.042 215 D HA 0.047 4.688 4.640 0.001 0.000 0.351 215 D C 0.939 177.282 176.300 0.072 0.000 1.053 215 D CA 0.850 54.898 54.000 0.079 0.000 0.903 215 D CB 0.070 40.917 40.800 0.079 0.000 1.749 215 D HN 0.595 nan 8.370 nan 0.000 0.537 216 S N -0.283 115.457 115.700 0.066 0.000 2.745 216 S HA 0.586 5.057 4.470 0.001 0.000 0.292 216 S C 1.576 176.211 174.600 0.058 0.000 1.133 216 S CA -0.052 58.189 58.200 0.068 0.000 0.998 216 S CB 1.369 64.613 63.200 0.074 0.000 1.087 216 S HN 0.138 nan 8.310 nan 0.000 0.551 217 G N 1.676 110.514 108.800 0.062 0.000 2.469 217 G HA2 -0.302 3.658 3.960 0.001 0.000 0.219 217 G HA3 -0.302 3.658 3.960 0.001 0.000 0.219 217 G C 1.103 176.027 174.900 0.040 0.000 1.150 217 G CA 1.093 46.224 45.100 0.051 0.000 0.763 217 G HN 0.906 nan 8.290 nan 0.000 0.561 218 N N 0.805 119.532 118.700 0.046 0.000 2.567 218 N HA 0.004 4.745 4.740 0.001 0.000 0.195 218 N C 0.294 175.821 175.510 0.029 0.000 1.242 218 N CA 0.760 53.835 53.050 0.041 0.000 0.884 218 N CB 0.043 38.560 38.487 0.050 0.000 1.007 218 N HN 0.183 nan 8.380 nan 0.000 0.450 219 D N -0.292 120.123 120.400 0.025 0.000 2.398 219 D HA 0.237 4.877 4.640 0.001 0.000 0.210 219 D C 1.530 177.835 176.300 0.008 0.000 1.094 219 D CA 0.033 54.047 54.000 0.022 0.000 0.839 219 D CB 0.584 41.407 40.800 0.037 0.000 0.963 219 D HN 0.294 nan 8.370 nan 0.000 0.506 220 A N 1.606 124.422 122.820 -0.007 0.000 1.842 220 A HA -0.274 4.047 4.320 0.001 0.000 0.217 220 A C 2.040 179.590 177.584 -0.056 0.000 1.206 220 A CA 1.694 53.716 52.037 -0.025 0.000 0.630 220 A CB -0.535 18.446 19.000 -0.032 0.000 0.839 220 A HN 0.081 nan 8.150 nan 0.000 0.447 221 E N -0.747 119.380 120.200 -0.121 0.000 2.049 221 E HA -0.264 4.086 4.350 0.001 0.000 0.198 221 E C 2.058 178.608 176.600 -0.083 0.000 1.007 221 E CA 1.748 58.038 56.400 -0.183 0.000 0.809 221 E CB -0.439 28.978 29.700 -0.472 0.000 0.749 221 E HN 0.702 nan 8.360 nan 0.000 0.450 222 M N 0.147 119.723 119.600 -0.039 0.000 2.082 222 M HA -0.221 4.259 4.480 0.001 0.000 0.258 222 M C 1.864 178.177 176.300 0.022 0.000 1.069 222 M CA 1.686 56.991 55.300 0.007 0.000 1.102 222 M CB -0.078 32.535 32.600 0.021 0.000 1.336 222 M HN 0.133 nan 8.290 nan 0.000 0.404 223 L N -0.206 121.031 121.223 0.023 0.000 2.217 223 L HA -0.162 4.178 4.340 0.001 0.000 0.211 223 L C 2.540 179.419 176.870 0.014 0.000 1.107 223 L CA 1.100 55.964 54.840 0.040 0.000 0.783 223 L CB -0.625 41.462 42.059 0.046 0.000 0.919 223 L HN 0.402 nan 8.230 nan 0.000 0.442 224 K N 0.295 120.689 120.400 -0.010 0.000 2.167 224 K HA -0.145 4.176 4.320 0.001 0.000 0.203 224 K C 2.213 178.802 176.600 -0.018 0.000 1.052 224 K CA 0.839 57.111 56.287 -0.024 0.000 0.956 224 K CB 0.087 32.564 32.500 -0.039 0.000 0.735 224 K HN 0.185 nan 8.250 nan 0.000 0.451 225 M N 0.827 120.423 119.600 -0.007 0.000 2.156 225 M HA 0.037 4.518 4.480 0.001 0.000 0.264 225 M C 0.386 176.698 176.300 0.020 0.000 1.067 225 M CA 0.851 56.153 55.300 0.004 0.000 1.131 225 M CB -0.107 32.501 32.600 0.012 0.000 1.368 225 M HN 0.067 nan 8.290 nan 0.000 0.416 226 A N 0.864 123.710 122.820 0.043 0.000 2.462 226 A HA 0.110 4.431 4.320 0.001 0.000 0.243 226 A C 0.881 178.493 177.584 0.047 0.000 1.076 226 A CA -0.209 51.876 52.037 0.079 0.000 0.773 226 A CB 0.397 19.478 19.000 0.135 0.000 1.010 226 A HN 0.592 nan 8.150 nan 0.000 0.493 227 R N 1.150 121.670 120.500 0.034 0.000 2.073 227 R HA -0.052 4.289 4.340 0.001 0.000 0.229 227 R C -0.576 175.579 176.300 -0.241 0.000 1.120 227 R CA 1.574 57.589 56.100 -0.142 0.000 0.967 227 R CB -0.403 29.766 30.300 -0.218 0.000 0.862 227 R HN 0.700 nan 8.270 nan 0.000 0.436 228 Y N 1.309 121.696 120.300 0.145 0.000 2.854 228 Y HA 0.346 4.896 4.550 0.001 0.000 0.330 228 Y C -0.390 175.628 175.900 0.197 0.000 1.037 228 Y CA -0.787 57.382 58.100 0.116 0.000 1.263 228 Y CB 0.828 39.421 38.460 0.222 0.000 1.120 228 Y HN 0.022 nan 8.280 nan 0.000 0.532 229 S N 1.759 117.576 115.700 0.194 0.000 2.457 229 S HA 0.727 5.197 4.470 0.001 0.000 0.289 229 S C -0.922 173.713 174.600 0.058 0.000 1.163 229 S CA -0.622 57.691 58.200 0.187 0.000 1.078 229 S CB 0.706 63.960 63.200 0.090 0.000 0.987 229 S HN 0.273 nan 8.310 nan 0.000 0.482 230 F N 0.973 121.050 119.950 0.213 0.000 2.520 230 F HA 0.709 5.237 4.527 0.001 0.000 0.322 230 F C 0.399 176.282 175.800 0.138 0.000 1.103 230 F CA -0.902 57.218 58.000 0.201 0.000 0.926 230 F CB 1.962 41.073 39.000 0.185 0.000 1.154 230 F HN 0.851 nan 8.300 nan 0.000 0.453 231 A N 4.553 127.539 122.820 0.277 0.000 2.304 231 A HA 0.741 5.062 4.320 0.001 0.000 0.323 231 A C -0.188 177.510 177.584 0.189 0.000 1.195 231 A CA -0.782 51.365 52.037 0.183 0.000 0.826 231 A CB 0.579 19.649 19.000 0.115 0.000 1.184 231 A HN 0.664 nan 8.150 nan 0.000 0.496 232 M N 1.937 121.628 119.600 0.152 0.000 2.245 232 M HA 0.112 4.592 4.480 0.001 0.000 0.330 232 M C 1.692 178.059 176.300 0.111 0.000 1.098 232 M CA 0.402 55.781 55.300 0.132 0.000 1.172 232 M CB 0.231 32.896 32.600 0.108 0.000 1.467 232 M HN 0.911 nan 8.290 nan 0.000 0.454 233 G N 2.046 110.907 108.800 0.101 0.000 2.450 233 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 233 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 233 G C 0.938 175.879 174.900 0.068 0.000 1.130 233 G CA 0.823 45.970 45.100 0.079 0.000 0.760 233 G HN 0.856 nan 8.290 nan 0.000 0.557 234 N N 1.110 119.855 118.700 0.074 0.000 2.461 234 N HA 0.246 4.987 4.740 0.001 0.000 0.188 234 N C 0.943 176.493 175.510 0.067 0.000 1.134 234 N CA 0.496 53.586 53.050 0.067 0.000 0.878 234 N CB 0.039 38.568 38.487 0.070 0.000 0.972 234 N HN 0.283 nan 8.380 nan 0.000 0.456 235 A N 0.861 123.724 122.820 0.073 0.000 2.425 235 A HA 0.541 4.862 4.320 0.001 0.000 0.242 235 A C 0.771 178.392 177.584 0.062 0.000 1.077 235 A CA -0.131 51.949 52.037 0.072 0.000 0.781 235 A CB 0.101 19.148 19.000 0.078 0.000 1.020 235 A HN 0.450 nan 8.150 nan 0.000 0.494 236 A N 0.505 123.362 122.820 0.062 0.000 2.409 236 A HA 0.350 4.671 4.320 0.001 0.000 0.246 236 A C 1.152 178.764 177.584 0.046 0.000 1.099 236 A CA 0.084 52.154 52.037 0.057 0.000 0.789 236 A CB 0.031 19.068 19.000 0.062 0.000 1.053 236 A HN 0.868 nan 8.150 nan 0.000 0.503 237 E N 1.194 121.418 120.200 0.039 0.000 2.051 237 E HA -0.199 4.152 4.350 0.001 0.000 0.192 237 E C 1.850 178.464 176.600 0.023 0.000 0.991 237 E CA 1.517 57.935 56.400 0.029 0.000 0.799 237 E CB -0.502 29.213 29.700 0.025 0.000 0.748 237 E HN 0.859 nan 8.360 nan 0.000 0.449 238 N N 1.461 120.176 118.700 0.025 0.000 2.104 238 N HA -0.184 4.556 4.740 0.001 0.000 0.190 238 N C 1.753 177.273 175.510 0.017 0.000 1.024 238 N CA 1.182 54.243 53.050 0.018 0.000 0.853 238 N CB -0.404 38.095 38.487 0.021 0.000 1.008 238 N HN 0.132 nan 8.380 nan 0.000 0.424 239 I N 1.305 121.891 120.570 0.028 0.000 2.315 239 I HA -0.099 4.072 4.170 0.001 0.000 0.248 239 I C 2.174 178.309 176.117 0.030 0.000 1.117 239 I CA 0.955 62.274 61.300 0.032 0.000 1.404 239 I CB -0.747 37.281 38.000 0.047 0.000 1.071 239 I HN 0.206 nan 8.210 nan 0.000 0.419 240 K N 0.429 120.848 120.400 0.031 0.000 2.283 240 K HA -0.154 4.166 4.320 0.001 0.000 0.202 240 K C 2.049 178.650 176.600 0.002 0.000 1.048 240 K CA 0.946 57.249 56.287 0.027 0.000 0.948 240 K CB 0.003 32.521 32.500 0.031 0.000 0.742 240 K HN 0.488 nan 8.250 nan 0.000 0.458 241 Q N 0.467 120.265 119.800 -0.004 0.000 2.089 241 Q HA -0.003 4.338 4.340 0.001 0.000 0.195 241 Q C 2.186 178.167 176.000 -0.033 0.000 0.963 241 Q CA 0.858 56.649 55.803 -0.020 0.000 0.834 241 Q CB -0.011 28.719 28.738 -0.014 0.000 0.906 241 Q HN 0.256 nan 8.270 nan 0.000 0.452 242 I N 1.420 121.977 120.570 -0.021 0.000 2.127 242 I HA -0.207 3.964 4.170 0.001 0.000 0.241 242 I C 1.174 177.267 176.117 -0.040 0.000 1.075 242 I CA 0.300 61.584 61.300 -0.028 0.000 1.334 242 I CB -0.455 37.537 38.000 -0.014 0.000 1.040 242 I HN 0.078 nan 8.210 nan 0.000 0.405 243 A N 0.561 123.367 122.820 -0.023 0.000 2.483 243 A HA 0.009 4.330 4.320 0.001 0.000 0.238 243 A C 1.515 179.032 177.584 -0.111 0.000 1.070 243 A CA 0.069 52.089 52.037 -0.029 0.000 0.770 243 A CB 0.195 19.212 19.000 0.029 0.000 1.008 243 A HN 0.321 nan 8.150 nan 0.000 0.497 244 R N 0.404 120.785 120.500 -0.199 0.000 2.100 244 R HA 0.076 4.416 4.340 0.001 0.000 0.220 244 R C -0.483 175.420 176.300 -0.662 0.000 1.091 244 R CA 0.927 56.751 56.100 -0.461 0.000 0.986 244 R CB -0.024 29.899 30.300 -0.628 0.000 0.888 244 R HN 0.792 nan 8.270 nan 0.000 0.444 245 Y N -1.281 118.828 120.300 -0.318 0.000 2.675 245 Y HA 0.696 5.246 4.550 0.001 0.000 0.328 245 Y C -0.022 175.820 175.900 -0.097 0.000 1.092 245 Y CA -1.020 56.885 58.100 -0.325 0.000 1.190 245 Y CB 1.458 39.393 38.460 -0.876 0.000 1.350 245 Y HN -0.040 nan 8.280 nan 0.000 0.525 246 A N -0.132 122.853 122.820 0.276 0.000 2.532 246 A HA 0.852 5.173 4.320 0.001 0.000 0.290 246 A C -0.844 176.985 177.584 0.407 0.000 1.143 246 A CA -0.468 51.748 52.037 0.298 0.000 0.728 246 A CB 1.977 21.084 19.000 0.179 0.000 1.317 246 A HN 0.645 nan 8.150 nan 0.000 0.414 247 T N -0.717 114.013 114.554 0.294 0.000 2.739 247 T HA 0.486 4.837 4.350 0.001 0.000 0.303 247 T C -1.112 173.677 174.700 0.148 0.000 1.389 247 T CA -0.411 61.827 62.100 0.229 0.000 1.001 247 T CB 0.932 69.925 68.868 0.208 0.000 1.436 247 T HN 0.691 nan 8.240 nan 0.000 0.500 248 D N 1.745 122.212 120.400 0.111 0.000 2.335 248 D HA 0.255 4.896 4.640 0.001 0.000 0.236 248 D C 0.183 176.542 176.300 0.099 0.000 1.297 248 D CA 0.552 54.602 54.000 0.084 0.000 0.906 248 D CB 0.310 41.160 40.800 0.084 0.000 1.164 248 D HN 0.648 nan 8.370 nan 0.000 0.469 249 D N -0.562 119.900 120.400 0.104 0.000 2.411 249 D HA -0.012 4.629 4.640 0.001 0.000 0.251 249 D C 0.903 177.280 176.300 0.128 0.000 1.201 249 D CA -0.592 53.480 54.000 0.120 0.000 0.996 249 D CB 0.214 41.090 40.800 0.128 0.000 1.101 249 D HN 0.364 nan 8.370 nan 0.000 0.504 250 N N 0.299 119.055 118.700 0.093 0.000 2.520 250 N HA -0.175 4.566 4.740 0.001 0.000 0.185 250 N C 0.147 175.670 175.510 0.023 0.000 1.068 250 N CA 0.461 53.541 53.050 0.050 0.000 0.911 250 N CB -0.478 38.033 38.487 0.039 0.000 0.961 250 N HN 0.324 nan 8.380 nan 0.000 0.446 251 N N -0.075 118.657 118.700 0.053 0.000 2.336 251 N HA -0.018 4.723 4.740 0.001 0.000 0.189 251 N C -0.382 174.935 175.510 -0.321 0.000 1.113 251 N CA 0.285 53.283 53.050 -0.087 0.000 0.858 251 N CB 0.037 38.481 38.487 -0.072 0.000 0.970 251 N HN 0.503 nan 8.380 nan 0.000 0.471 252 H N 0.039 119.109 119.070 0.000 0.000 2.651 252 H HA 0.211 4.768 4.556 0.001 0.000 0.241 252 H C -0.534 174.791 175.328 -0.005 0.000 1.225 252 H CA -0.405 55.644 56.048 0.001 0.000 0.942 252 H CB 0.008 29.778 29.762 0.013 0.000 1.996 252 H HN 0.025 nan 8.280 nan 0.000 0.600 253 E N -0.070 120.145 120.200 0.024 0.000 2.328 253 E HA -0.250 4.101 4.350 0.001 0.000 0.233 253 E C 1.459 178.070 176.600 0.018 0.000 1.219 253 E CA 0.355 56.748 56.400 -0.012 0.000 0.717 253 E CB -1.152 28.543 29.700 -0.008 0.000 1.210 253 E HN 0.827 nan 8.360 nan 0.000 0.381 254 G N 0.817 109.644 108.800 0.044 0.000 2.440 254 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 254 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 254 G C 1.571 176.492 174.900 0.036 0.000 1.154 254 G CA 0.980 46.115 45.100 0.060 0.000 0.767 254 G HN 0.497 nan 8.290 nan 0.000 0.552 255 A N 0.461 123.297 122.820 0.027 0.000 1.930 255 A HA 0.186 4.507 4.320 0.001 0.000 0.217 255 A C 2.389 180.007 177.584 0.058 0.000 1.175 255 A CA 1.010 53.083 52.037 0.060 0.000 0.627 255 A CB -0.329 18.763 19.000 0.154 0.000 0.815 255 A HN 0.339 nan 8.150 nan 0.000 0.443 256 L N -0.102 121.131 121.223 0.016 0.000 2.201 256 L HA -0.161 4.180 4.340 0.001 0.000 0.212 256 L C 1.952 178.841 176.870 0.032 0.000 1.105 256 L CA 0.858 55.730 54.840 0.054 0.000 0.775 256 L CB -0.672 41.401 42.059 0.023 0.000 0.913 256 L HN 0.390 nan 8.230 nan 0.000 0.440 257 N N -0.192 118.515 118.700 0.013 0.000 2.216 257 N HA -0.106 4.635 4.740 0.001 0.000 0.183 257 N C 1.925 177.412 175.510 -0.039 0.000 1.017 257 N CA 0.969 54.024 53.050 0.008 0.000 0.861 257 N CB -0.239 38.268 38.487 0.033 0.000 0.986 257 N HN 0.115 nan 8.380 nan 0.000 0.428 258 V N 1.807 121.653 119.914 -0.114 0.000 2.343 258 V HA -0.154 3.967 4.120 0.001 0.000 0.247 258 V C 2.259 178.226 176.094 -0.212 0.000 1.051 258 V CA 1.142 63.258 62.300 -0.306 0.000 1.036 258 V CB -0.402 31.082 31.823 -0.564 0.000 0.654 258 V HN 0.210 nan 8.190 nan 0.000 0.451 259 I N -0.240 120.270 120.570 -0.100 0.000 2.226 259 I HA -0.282 3.889 4.170 0.001 0.000 0.245 259 I C 2.647 178.703 176.117 -0.102 0.000 1.100 259 I CA 1.535 62.790 61.300 -0.075 0.000 1.374 259 I CB -0.347 37.693 38.000 0.066 0.000 1.057 259 I HN 0.328 nan 8.210 nan 0.000 0.413 260 Q N 1.196 120.964 119.800 -0.053 0.000 2.124 260 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 260 Q C 2.171 178.141 176.000 -0.050 0.000 0.977 260 Q CA 2.106 57.884 55.803 -0.042 0.000 0.850 260 Q CB -0.306 28.429 28.738 -0.006 0.000 0.901 260 Q HN 0.508 nan 8.270 nan 0.000 0.429 261 A N -0.832 121.967 122.820 -0.035 0.000 1.933 261 A HA -0.113 4.208 4.320 0.001 0.000 0.218 261 A C 2.236 179.786 177.584 -0.056 0.000 1.175 261 A CA 1.538 53.602 52.037 0.045 0.000 0.628 261 A CB -0.687 18.415 19.000 0.170 0.000 0.814 261 A HN 0.262 nan 8.150 nan 0.000 0.444 262 V N 0.065 119.763 119.914 -0.359 0.000 2.307 262 V HA -0.235 3.886 4.120 0.001 0.000 0.245 262 V C 2.542 178.429 176.094 -0.344 0.000 1.045 262 V CA 1.920 63.798 62.300 -0.704 0.000 1.024 262 V CB -0.710 30.648 31.823 -0.775 0.000 0.651 262 V HN 0.571 nan 8.190 nan 0.000 0.449 263 L N -0.257 120.834 121.223 -0.219 0.000 2.093 263 L HA -0.118 4.223 4.340 0.001 0.000 0.208 263 L C 1.908 178.723 176.870 -0.092 0.000 1.085 263 L CA 1.315 56.067 54.840 -0.146 0.000 0.755 263 L CB -0.542 41.446 42.059 -0.118 0.000 0.904 263 L HN 0.339 nan 8.230 nan 0.000 0.435 264 D N -0.509 119.855 120.400 -0.060 0.000 2.340 264 D HA -0.033 4.608 4.640 0.001 0.000 0.220 264 D C 0.297 176.602 176.300 0.008 0.000 1.039 264 D CA 0.157 54.146 54.000 -0.018 0.000 0.866 264 D CB -0.052 40.751 40.800 0.005 0.000 0.913 264 D HN 0.183 nan 8.370 nan 0.000 0.523 265 N N 1.211 119.911 118.700 0.001 0.000 2.725 265 N HA -0.144 4.596 4.740 0.001 0.000 0.249 265 N C 0.177 175.754 175.510 0.112 0.000 1.103 265 N CA 1.099 54.182 53.050 0.054 0.000 0.707 265 N CB -1.536 36.969 38.487 0.030 0.000 1.043 265 N HN 0.374 nan 8.380 nan 0.000 0.553 266 T N -3.161 111.475 114.554 0.138 0.000 2.771 266 T HA 0.254 4.605 4.350 0.001 0.000 0.290 266 T C 0.499 175.315 174.700 0.194 0.000 1.005 266 T CA -0.705 61.490 62.100 0.158 0.000 0.944 266 T CB 0.853 69.806 68.868 0.143 0.000 1.147 266 T HN 0.178 nan 8.240 nan 0.000 0.534 267 Y N 2.861 123.213 120.300 0.086 0.000 2.805 267 Y HA 0.276 4.827 4.550 0.001 0.000 0.331 267 Y C -1.925 173.953 175.900 -0.035 0.000 1.241 267 Y CA 0.111 58.234 58.100 0.038 0.000 1.546 267 Y CB -0.306 38.188 38.460 0.056 0.000 1.248 267 Y HN 0.692 nan 8.280 nan 0.000 0.559 268 P HA -0.207 nan 4.420 nan 0.000 0.535 268 P C -0.322 176.362 177.300 -1.027 0.000 0.504 268 P CA 1.038 63.278 63.100 -1.433 0.000 2.509 268 P CB -1.056 29.496 31.700 -1.913 0.000 1.141 269 F N 0.698 120.513 119.950 -0.225 0.000 2.908 269 F HA 0.380 4.908 4.527 0.001 0.000 0.328 269 F C 1.145 176.906 175.800 -0.064 0.000 1.211 269 F CA -0.576 57.317 58.000 -0.179 0.000 1.291 269 F CB 0.021 38.867 39.000 -0.257 0.000 0.962 269 F HN -0.041 nan 8.300 nan 0.000 0.505 270 N N 0.000 118.750 118.700 0.084 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.112 53.050 0.103 0.000 0.885 270 N CB 0.000 38.562 38.487 0.126 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667