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 1m3u_1_J DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.275 177.300 -0.042 0.000 1.155 3 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 3 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 4 T N 1.652 116.181 114.554 -0.042 0.000 2.761 4 T HA 0.597 4.947 4.350 0.001 0.000 0.296 4 T C 0.280 174.932 174.700 -0.081 0.000 0.934 4 T CA 0.238 62.295 62.100 -0.071 0.000 1.091 4 T CB 0.296 69.133 68.868 -0.053 0.000 0.896 4 T HN 0.730 nan 8.240 nan 0.000 0.515 5 T N 0.299 114.784 114.554 -0.116 0.000 2.910 5 T HA 0.484 4.835 4.350 0.001 0.000 0.287 5 T C 1.277 175.886 174.700 -0.152 0.000 1.050 5 T CA -0.916 61.119 62.100 -0.109 0.000 1.011 5 T CB 0.913 69.727 68.868 -0.090 0.000 1.195 5 T HN 0.201 nan 8.240 nan 0.000 0.540 6 I N 1.219 121.716 120.570 -0.122 0.000 2.361 6 I HA -0.072 4.099 4.170 0.001 0.000 0.251 6 I C 2.356 178.376 176.117 -0.160 0.000 1.133 6 I CA 1.533 62.754 61.300 -0.132 0.000 1.413 6 I CB -0.918 37.033 38.000 -0.083 0.000 1.073 6 I HN 0.759 nan 8.210 nan 0.000 0.424 7 S N 0.422 116.035 115.700 -0.146 0.000 2.374 7 S HA -0.221 4.249 4.470 0.001 0.000 0.227 7 S C 1.882 176.342 174.600 -0.233 0.000 1.037 7 S CA 1.829 59.938 58.200 -0.152 0.000 1.024 7 S CB -0.680 62.446 63.200 -0.123 0.000 0.861 7 S HN 0.520 nan 8.310 nan 0.000 0.456 8 L N 1.632 122.663 121.223 -0.319 0.000 2.093 8 L HA 0.075 4.416 4.340 0.001 0.000 0.208 8 L C 1.899 178.284 176.870 -0.809 0.000 1.085 8 L CA 1.475 55.984 54.840 -0.550 0.000 0.755 8 L CB -0.487 41.243 42.059 -0.549 0.000 0.904 8 L HN 0.287 nan 8.230 nan 0.000 0.435 9 L N -1.230 119.625 121.223 -0.612 0.000 2.141 9 L HA -0.152 4.188 4.340 0.001 0.000 0.209 9 L C 2.485 179.183 176.870 -0.286 0.000 1.094 9 L CA 0.976 55.435 54.840 -0.634 0.000 0.763 9 L CB -0.587 41.087 42.059 -0.642 0.000 0.908 9 L HN 0.357 nan 8.230 nan 0.000 0.437 10 Q N 0.992 120.668 119.800 -0.208 0.000 2.096 10 Q HA -0.181 4.159 4.340 0.001 0.000 0.197 10 Q C 2.198 178.159 176.000 -0.064 0.000 0.964 10 Q CA 1.502 57.252 55.803 -0.088 0.000 0.838 10 Q CB -0.023 28.668 28.738 -0.079 0.000 0.906 10 Q HN 0.247 nan 8.270 nan 0.000 0.444 11 K N -0.838 119.483 120.400 -0.132 0.000 2.074 11 K HA -0.211 4.110 4.320 0.001 0.000 0.209 11 K C 1.895 178.519 176.600 0.041 0.000 1.048 11 K CA 1.597 57.833 56.287 -0.084 0.000 0.926 11 K CB -0.330 32.074 32.500 -0.159 0.000 0.713 11 K HN 0.425 nan 8.250 nan 0.000 0.444 12 Y N 0.387 120.656 120.300 -0.053 0.000 2.181 12 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 12 Y C 2.552 178.491 175.900 0.066 0.000 1.146 12 Y CA 1.033 59.135 58.100 0.003 0.000 1.164 12 Y CB 0.017 38.471 38.460 -0.010 0.000 0.982 12 Y HN 0.151 nan 8.280 nan 0.000 0.515 13 K N 0.735 121.277 120.400 0.236 0.000 2.097 13 K HA -0.259 4.062 4.320 0.001 0.000 0.206 13 K C 2.467 179.130 176.600 0.105 0.000 1.049 13 K CA 1.585 57.975 56.287 0.173 0.000 0.933 13 K CB -0.212 32.371 32.500 0.139 0.000 0.717 13 K HN 0.323 nan 8.250 nan 0.000 0.442 14 Q N 1.059 120.908 119.800 0.081 0.000 2.124 14 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 14 Q C 1.589 177.623 176.000 0.057 0.000 0.977 14 Q CA 1.958 57.793 55.803 0.053 0.000 0.850 14 Q CB -0.634 28.124 28.738 0.034 0.000 0.901 14 Q HN 0.689 nan 8.270 nan 0.000 0.429 15 E N -0.235 120.014 120.200 0.081 0.000 2.502 15 E HA 0.107 4.457 4.350 0.001 0.000 0.194 15 E C -0.254 176.379 176.600 0.055 0.000 1.062 15 E CA 0.018 56.459 56.400 0.069 0.000 0.867 15 E CB 0.188 29.942 29.700 0.090 0.000 0.888 15 E HN 0.562 nan 8.360 nan 0.000 0.510 16 K N 1.142 121.582 120.400 0.067 0.000 3.077 16 K HA -0.222 4.099 4.320 0.001 0.000 0.264 16 K C -0.247 176.366 176.600 0.022 0.000 1.008 16 K CA 0.492 56.807 56.287 0.047 0.000 0.740 16 K CB -1.123 31.392 32.500 0.025 0.000 1.273 16 K HN 0.056 nan 8.250 nan 0.000 0.477 17 K N 1.867 122.285 120.400 0.029 0.000 2.267 17 K HA 0.165 4.486 4.320 0.001 0.000 0.282 17 K C -0.284 176.291 176.600 -0.043 0.000 1.078 17 K CA -0.419 55.830 56.287 -0.064 0.000 0.903 17 K CB 0.542 32.938 32.500 -0.174 0.000 1.111 17 K HN 0.101 nan 8.250 nan 0.000 0.475 18 R N 3.620 124.073 120.500 -0.080 0.000 2.438 18 R HA 0.169 4.509 4.340 0.001 0.000 0.287 18 R C -0.361 175.848 176.300 -0.152 0.000 1.077 18 R CA -0.151 55.873 56.100 -0.126 0.000 1.034 18 R CB 0.327 30.534 30.300 -0.156 0.000 0.993 18 R HN 0.417 nan 8.270 nan 0.000 0.459 19 F N -0.232 119.622 119.950 -0.161 0.000 2.546 19 F HA 0.770 5.297 4.527 0.001 0.000 0.320 19 F C -0.560 175.145 175.800 -0.158 0.000 1.076 19 F CA -1.532 56.361 58.000 -0.179 0.000 0.928 19 F CB 1.309 40.279 39.000 -0.050 0.000 1.189 19 F HN 0.415 nan 8.300 nan 0.000 0.465 20 A N 1.769 124.527 122.820 -0.104 0.000 2.301 20 A HA 0.747 5.068 4.320 0.001 0.000 0.312 20 A C -0.118 177.472 177.584 0.010 0.000 1.182 20 A CA -0.017 51.850 52.037 -0.284 0.000 0.826 20 A CB 0.513 19.028 19.000 -0.809 0.000 1.134 20 A HN 1.109 nan 8.150 nan 0.000 0.501 21 T N -0.361 114.250 114.554 0.095 0.000 2.916 21 T HA 0.769 5.120 4.350 0.001 0.000 0.292 21 T C -0.508 174.264 174.700 0.120 0.000 1.064 21 T CA -0.588 61.589 62.100 0.129 0.000 1.011 21 T CB 1.216 70.166 68.868 0.137 0.000 1.152 21 T HN 0.831 nan 8.240 nan 0.000 0.510 22 I N 1.244 121.808 120.570 -0.010 0.000 2.913 22 I HA 0.533 4.703 4.170 0.001 0.000 0.302 22 I C -0.031 176.006 176.117 -0.135 0.000 1.246 22 I CA -0.783 60.420 61.300 -0.161 0.000 1.010 22 I CB 2.540 40.258 38.000 -0.469 0.000 1.259 22 I HN 1.110 nan 8.210 nan 0.000 0.434 23 T N 3.063 117.517 114.554 -0.166 0.000 2.899 23 T HA 0.823 5.174 4.350 0.001 0.000 0.295 23 T C -0.348 174.190 174.700 -0.270 0.000 1.033 23 T CA -0.303 61.665 62.100 -0.220 0.000 1.084 23 T CB 1.536 70.295 68.868 -0.182 0.000 0.979 23 T HN 0.894 nan 8.240 nan 0.000 0.532 24 A N 1.326 123.826 122.820 -0.533 0.000 2.589 24 A HA 0.643 4.963 4.320 0.001 0.000 0.296 24 A C -1.034 176.165 177.584 -0.641 0.000 1.062 24 A CA -1.024 50.782 52.037 -0.385 0.000 0.686 24 A CB 0.788 19.837 19.000 0.082 0.000 1.282 24 A HN 0.929 nan 8.150 nan 0.000 0.404 25 Y N 0.190 120.604 120.300 0.189 0.000 2.666 25 Y HA 0.315 4.866 4.550 0.001 0.000 0.260 25 Y C 0.022 176.106 175.900 0.307 0.000 1.089 25 Y CA -0.057 58.169 58.100 0.210 0.000 1.246 25 Y CB 0.875 39.383 38.460 0.079 0.000 1.353 25 Y HN 0.824 nan 8.280 nan 0.000 0.558 26 D N -3.398 117.193 120.400 0.318 0.000 2.599 26 D HA 0.078 4.719 4.640 0.001 0.000 0.252 26 D C 0.373 176.774 176.300 0.168 0.000 1.232 26 D CA -0.948 53.210 54.000 0.263 0.000 0.819 26 D CB 0.394 41.385 40.800 0.318 0.000 1.401 26 D HN -0.093 nan 8.370 nan 0.000 0.429 27 Y N 1.308 121.628 120.300 0.033 0.000 2.114 27 Y HA -0.218 4.333 4.550 0.002 0.000 0.282 27 Y C 1.945 177.810 175.900 -0.059 0.000 1.165 27 Y CA 2.447 60.537 58.100 -0.016 0.000 1.148 27 Y CB -0.296 38.146 38.460 -0.030 0.000 0.972 27 Y HN 0.399 nan 8.280 nan 0.000 0.504 28 S N -0.052 115.624 115.700 -0.040 0.000 2.355 28 S HA -0.135 4.336 4.470 0.001 0.000 0.222 28 S C 1.758 176.067 174.600 -0.485 0.000 1.031 28 S CA 1.455 59.497 58.200 -0.264 0.000 0.993 28 S CB -0.693 62.402 63.200 -0.175 0.000 0.859 28 S HN 0.489 nan 8.310 nan 0.000 0.453 29 F N 1.802 121.548 119.950 -0.341 0.000 2.206 29 F HA 0.004 4.532 4.527 0.001 0.000 0.298 29 F C 2.545 177.747 175.800 -0.996 0.000 1.090 29 F CA 0.716 58.307 58.000 -0.682 0.000 1.323 29 F CB -0.503 38.196 39.000 -0.501 0.000 1.028 29 F HN 0.169 nan 8.300 nan 0.000 0.492 30 A N -0.061 122.542 122.820 -0.363 0.000 1.908 30 A HA -0.256 4.065 4.320 0.001 0.000 0.218 30 A C 2.218 179.639 177.584 -0.271 0.000 1.181 30 A CA 1.959 53.861 52.037 -0.224 0.000 0.627 30 A CB -0.707 18.241 19.000 -0.087 0.000 0.818 30 A HN 0.343 nan 8.150 nan 0.000 0.445 31 K N -0.504 119.634 120.400 -0.435 0.000 2.057 31 K HA -0.056 4.265 4.320 0.001 0.000 0.206 31 K C 2.014 178.452 176.600 -0.270 0.000 1.050 31 K CA 1.293 57.342 56.287 -0.397 0.000 0.935 31 K CB -0.303 31.817 32.500 -0.634 0.000 0.715 31 K HN 0.464 nan 8.250 nan 0.000 0.439 32 L N 0.631 121.644 121.223 -0.350 0.000 2.013 32 L HA -0.219 4.121 4.340 0.001 0.000 0.212 32 L C 2.037 178.910 176.870 0.004 0.000 1.073 32 L CA 1.463 56.161 54.840 -0.235 0.000 0.753 32 L CB -0.290 41.549 42.059 -0.367 0.000 0.890 32 L HN 0.136 nan 8.230 nan 0.000 0.432 33 F N 0.218 120.178 119.950 0.015 0.000 2.102 33 F HA -0.129 4.399 4.527 0.001 0.000 0.298 33 F C 2.706 178.512 175.800 0.011 0.000 1.105 33 F CA 0.817 58.845 58.000 0.048 0.000 1.239 33 F CB -1.688 37.360 39.000 0.081 0.000 0.991 33 F HN 0.159 nan 8.300 nan 0.000 0.474 34 A N 0.007 122.917 122.820 0.150 0.000 1.933 34 A HA -0.168 4.152 4.320 0.001 0.000 0.218 34 A C 1.930 179.537 177.584 0.038 0.000 1.175 34 A CA 1.882 53.961 52.037 0.071 0.000 0.628 34 A CB -0.845 18.165 19.000 0.016 0.000 0.814 34 A HN 0.261 nan 8.150 nan 0.000 0.444 35 D N -0.070 120.337 120.400 0.012 0.000 2.218 35 D HA -0.086 4.555 4.640 0.001 0.000 0.204 35 D C 1.383 177.693 176.300 0.018 0.000 0.976 35 D CA 0.971 54.970 54.000 -0.002 0.000 0.853 35 D CB -0.091 40.690 40.800 -0.032 0.000 0.939 35 D HN 0.408 nan 8.370 nan 0.000 0.481 36 E N -0.704 119.524 120.200 0.048 0.000 2.479 36 E HA 0.196 4.547 4.350 0.001 0.000 0.193 36 E C 1.366 177.989 176.600 0.039 0.000 1.049 36 E CA 0.366 56.794 56.400 0.046 0.000 0.870 36 E CB 0.589 30.334 29.700 0.074 0.000 0.944 36 E HN 0.278 nan 8.360 nan 0.000 0.492 37 G N 1.476 110.304 108.800 0.046 0.000 2.157 37 G HA2 -0.259 3.702 3.960 0.001 0.000 0.239 37 G HA3 -0.259 3.702 3.960 0.001 0.000 0.239 37 G C -0.048 174.879 174.900 0.045 0.000 0.982 37 G CA 0.196 45.319 45.100 0.037 0.000 0.650 37 G HN 0.231 nan 8.290 nan 0.000 0.527 38 L N 1.504 122.768 121.223 0.069 0.000 2.302 38 L HA 0.605 4.946 4.340 0.001 0.000 0.285 38 L C 0.367 177.294 176.870 0.096 0.000 1.090 38 L CA -0.645 54.233 54.840 0.064 0.000 0.866 38 L CB 0.153 42.242 42.059 0.050 0.000 1.244 38 L HN 0.121 nan 8.230 nan 0.000 0.435 39 N N 3.476 122.221 118.700 0.075 0.000 2.200 39 N HA 0.163 4.904 4.740 0.001 0.000 0.224 39 N C -0.909 174.635 175.510 0.057 0.000 1.179 39 N CA 0.107 53.197 53.050 0.066 0.000 0.877 39 N CB 1.298 39.812 38.487 0.045 0.000 1.072 39 N HN 0.296 nan 8.380 nan 0.000 0.519 40 V N 1.892 121.849 119.914 0.071 0.000 2.407 40 V HA 0.499 4.619 4.120 0.001 0.000 0.291 40 V C -0.220 175.916 176.094 0.069 0.000 1.018 40 V CA -0.357 61.985 62.300 0.069 0.000 0.842 40 V CB 1.830 33.714 31.823 0.102 0.000 0.996 40 V HN 0.014 nan 8.190 nan 0.000 0.426 41 M N 5.440 125.077 119.600 0.061 0.000 2.518 41 M HA 0.627 5.107 4.480 0.001 0.000 0.300 41 M C -1.540 174.780 176.300 0.033 0.000 1.175 41 M CA -0.821 54.510 55.300 0.052 0.000 0.890 41 M CB 2.731 35.385 32.600 0.091 0.000 1.710 41 M HN 0.483 nan 8.290 nan 0.000 0.453 42 L N 3.208 124.434 121.223 0.004 0.000 2.325 42 L HA 0.568 4.909 4.340 0.001 0.000 0.281 42 L C -1.218 175.649 176.870 -0.004 0.000 1.004 42 L CA -0.470 54.380 54.840 0.017 0.000 0.823 42 L CB 1.753 43.827 42.059 0.025 0.000 1.236 42 L HN 0.505 nan 8.230 nan 0.000 0.415 43 V N 5.954 125.909 119.914 0.068 0.000 2.258 43 V HA 0.603 4.724 4.120 0.001 0.000 0.258 43 V C 0.942 177.171 176.094 0.225 0.000 1.121 43 V CA -0.060 62.332 62.300 0.153 0.000 0.942 43 V CB 0.040 31.975 31.823 0.188 0.000 1.170 43 V HN 0.906 nan 8.190 nan 0.000 0.487 44 G N 2.418 111.401 108.800 0.304 0.000 2.437 44 G HA2 0.440 4.401 3.960 0.001 0.000 0.319 44 G HA3 0.440 4.401 3.960 0.001 0.000 0.319 44 G C 0.518 175.567 174.900 0.248 0.000 1.158 44 G CA -0.298 44.959 45.100 0.261 0.000 0.899 44 G HN 0.683 nan 8.290 nan 0.000 0.502 45 D N -0.856 119.659 120.400 0.192 0.000 2.363 45 D HA -0.138 4.503 4.640 0.001 0.000 0.226 45 D C 2.162 178.518 176.300 0.092 0.000 1.020 45 D CA 0.935 55.021 54.000 0.143 0.000 0.892 45 D CB -0.205 40.695 40.800 0.167 0.000 0.900 45 D HN 0.321 nan 8.370 nan 0.000 0.531 46 S N 1.002 116.768 115.700 0.111 0.000 2.420 46 S HA -0.263 4.207 4.470 0.001 0.000 0.237 46 S C 2.058 176.588 174.600 -0.117 0.000 1.023 46 S CA 1.101 59.333 58.200 0.053 0.000 0.991 46 S CB -1.063 62.212 63.200 0.125 0.000 0.792 46 S HN 0.482 nan 8.310 nan 0.000 0.488 47 L N 1.419 122.471 121.223 -0.286 0.000 2.189 47 L HA 0.159 4.499 4.340 0.001 0.000 0.214 47 L C 2.272 178.956 176.870 -0.309 0.000 1.097 47 L CA 1.719 56.173 54.840 -0.643 0.000 0.764 47 L CB -1.700 39.853 42.059 -0.842 0.000 0.900 47 L HN 0.241 nan 8.230 nan 0.000 0.436 48 G N -0.093 108.646 108.800 -0.101 0.000 2.475 48 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 48 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 48 G C 1.402 176.306 174.900 0.007 0.000 1.125 48 G CA 1.507 46.636 45.100 0.048 0.000 0.755 48 G HN 0.524 nan 8.290 nan 0.000 0.565 49 M N 0.238 119.798 119.600 -0.068 0.000 2.398 49 M HA 0.052 4.533 4.480 0.001 0.000 0.261 49 M C 2.936 179.122 176.300 -0.189 0.000 1.125 49 M CA 1.628 56.873 55.300 -0.093 0.000 1.183 49 M CB -0.431 32.134 32.600 -0.058 0.000 1.322 49 M HN 0.261 nan 8.290 nan 0.000 0.467 50 T N -1.470 112.911 114.554 -0.289 0.000 2.942 50 T HA 0.035 4.385 4.350 0.001 0.000 0.265 50 T C 1.670 176.100 174.700 -0.450 0.000 1.062 50 T CA 0.847 62.686 62.100 -0.436 0.000 1.139 50 T CB -0.551 67.917 68.868 -0.667 0.000 0.883 50 T HN 0.127 nan 8.240 nan 0.000 0.468 51 V N 1.329 120.988 119.914 -0.424 0.000 2.436 51 V HA 0.034 4.154 4.120 0.001 0.000 0.240 51 V C 2.764 178.752 176.094 -0.178 0.000 1.040 51 V CA 1.046 63.174 62.300 -0.286 0.000 1.052 51 V CB -0.579 31.020 31.823 -0.374 0.000 0.707 51 V HN 0.372 nan 8.190 nan 0.000 0.469 52 Q N 0.223 119.904 119.800 -0.199 0.000 2.212 52 Q HA 0.193 4.534 4.340 0.001 0.000 0.199 52 Q C 1.658 177.438 176.000 -0.367 0.000 0.950 52 Q CA 0.964 56.624 55.803 -0.237 0.000 0.863 52 Q CB 0.229 28.846 28.738 -0.201 0.000 0.944 52 Q HN 0.759 nan 8.270 nan 0.000 0.465 53 G N 0.815 109.435 108.800 -0.301 0.000 2.131 53 G HA2 -0.188 3.773 3.960 0.001 0.000 0.223 53 G HA3 -0.188 3.773 3.960 0.001 0.000 0.223 53 G C -0.165 174.595 174.900 -0.233 0.000 0.990 53 G CA -0.247 44.710 45.100 -0.237 0.000 0.671 53 G HN 0.295 nan 8.290 nan 0.000 0.521 54 H N 0.573 119.621 119.070 -0.036 0.000 2.603 54 H HA 0.310 4.867 4.556 0.001 0.000 0.370 54 H C 1.179 176.493 175.328 -0.023 0.000 1.225 54 H CA 0.470 56.504 56.048 -0.024 0.000 1.410 54 H CB 0.966 30.717 29.762 -0.018 0.000 1.495 54 H HN 0.380 nan 8.280 nan 0.000 0.602 55 D N -0.809 119.670 120.400 0.131 0.000 2.349 55 D HA -0.011 4.630 4.640 0.001 0.000 0.214 55 D C 0.269 176.620 176.300 0.085 0.000 1.063 55 D CA -0.143 53.901 54.000 0.072 0.000 0.847 55 D CB 0.243 41.076 40.800 0.056 0.000 0.933 55 D HN 0.341 nan 8.370 nan 0.000 0.513 56 S N -1.367 114.386 115.700 0.089 0.000 2.638 56 S HA 0.410 4.881 4.470 0.001 0.000 0.274 56 S C 0.646 175.282 174.600 0.060 0.000 1.157 56 S CA -0.063 58.183 58.200 0.077 0.000 0.826 56 S CB 1.145 64.354 63.200 0.015 0.000 1.139 56 S HN 0.012 nan 8.310 nan 0.000 0.474 57 T N -0.471 114.114 114.554 0.053 0.000 3.081 57 T HA 0.186 4.537 4.350 0.001 0.000 0.250 57 T C 1.490 176.201 174.700 0.019 0.000 1.100 57 T CA 0.243 62.378 62.100 0.058 0.000 1.038 57 T CB -0.511 68.415 68.868 0.096 0.000 0.962 57 T HN 0.361 nan 8.240 nan 0.000 0.516 58 L N 1.742 122.911 121.223 -0.090 0.000 2.083 58 L HA 0.135 4.475 4.340 0.001 0.000 0.209 58 L C -0.554 176.301 176.870 -0.025 0.000 1.083 58 L CA 1.379 56.109 54.840 -0.182 0.000 0.752 58 L CB -1.385 40.365 42.059 -0.514 0.000 0.899 58 L HN 0.240 nan 8.230 nan 0.000 0.433 59 P HA -0.043 nan 4.420 nan 0.000 0.230 59 P C 0.204 177.503 177.300 -0.001 0.000 1.158 59 P CA 0.435 63.449 63.100 -0.143 0.000 0.769 59 P CB -0.006 31.350 31.700 -0.574 0.000 0.807 60 V N 1.082 121.039 119.914 0.071 0.000 2.585 60 V HA 0.087 4.207 4.120 0.001 0.000 0.296 60 V C 1.127 177.301 176.094 0.134 0.000 1.035 60 V CA 0.273 62.645 62.300 0.121 0.000 1.084 60 V CB 0.198 32.100 31.823 0.132 0.000 0.953 60 V HN 0.204 nan 8.190 nan 0.000 0.483 61 T N 1.717 116.347 114.554 0.126 0.000 2.944 61 T HA 0.434 4.785 4.350 0.001 0.000 0.284 61 T C 1.063 175.841 174.700 0.130 0.000 1.010 61 T CA -0.616 61.552 62.100 0.114 0.000 1.025 61 T CB 1.645 70.566 68.868 0.087 0.000 1.079 61 T HN 0.133 nan 8.240 nan 0.000 0.516 62 V N 1.492 121.474 119.914 0.113 0.000 2.392 62 V HA -0.128 3.993 4.120 0.001 0.000 0.249 62 V C 3.106 179.277 176.094 0.128 0.000 1.059 62 V CA 2.357 64.729 62.300 0.121 0.000 1.051 62 V CB -1.613 30.269 31.823 0.098 0.000 0.658 62 V HN 1.070 nan 8.190 nan 0.000 0.455 63 A N -0.153 122.733 122.820 0.111 0.000 1.933 63 A HA -0.242 4.078 4.320 0.001 0.000 0.218 63 A C 1.989 179.669 177.584 0.160 0.000 1.175 63 A CA 1.948 54.053 52.037 0.113 0.000 0.628 63 A CB -0.563 18.481 19.000 0.074 0.000 0.814 63 A HN 0.545 nan 8.150 nan 0.000 0.444 64 D N 0.237 120.742 120.400 0.175 0.000 2.097 64 D HA -0.139 4.502 4.640 0.001 0.000 0.195 64 D C 1.926 178.453 176.300 0.378 0.000 0.989 64 D CA 1.082 55.244 54.000 0.269 0.000 0.827 64 D CB -0.318 40.628 40.800 0.243 0.000 0.966 64 D HN 0.334 nan 8.370 nan 0.000 0.456 65 I N 1.395 122.132 120.570 0.278 0.000 2.163 65 I HA -0.233 3.937 4.170 0.001 0.000 0.243 65 I C 2.521 178.793 176.117 0.258 0.000 1.085 65 I CA 0.863 62.326 61.300 0.271 0.000 1.347 65 I CB -1.320 36.802 38.000 0.204 0.000 1.044 65 I HN -0.104 nan 8.210 nan 0.000 0.408 66 A N 0.151 123.097 122.820 0.211 0.000 1.908 66 A HA -0.296 4.024 4.320 0.001 0.000 0.218 66 A C 2.375 180.071 177.584 0.186 0.000 1.181 66 A CA 1.719 53.860 52.037 0.174 0.000 0.627 66 A CB -1.217 17.869 19.000 0.144 0.000 0.818 66 A HN 0.477 nan 8.150 nan 0.000 0.445 67 Y N 0.405 120.747 120.300 0.070 0.000 2.081 67 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 67 Y C 2.578 178.457 175.900 -0.036 0.000 1.163 67 Y CA 2.405 60.492 58.100 -0.021 0.000 1.135 67 Y CB -0.529 37.865 38.460 -0.110 0.000 0.970 67 Y HN 0.512 nan 8.280 nan 0.000 0.498 68 H N -1.542 117.605 119.070 0.128 0.000 2.428 68 H HA -0.085 4.472 4.556 0.002 0.000 0.296 68 H C 2.162 177.527 175.328 0.061 0.000 1.062 68 H CA 1.686 57.774 56.048 0.067 0.000 1.350 68 H CB -0.448 29.466 29.762 0.254 0.000 1.403 68 H HN 0.365 nan 8.280 nan 0.000 0.533 69 T N 0.973 115.641 114.554 0.190 0.000 2.708 69 T HA -0.120 4.231 4.350 0.001 0.000 0.266 69 T C 2.342 177.085 174.700 0.072 0.000 1.037 69 T CA 1.266 63.445 62.100 0.132 0.000 1.146 69 T CB -0.343 68.602 68.868 0.128 0.000 0.865 69 T HN 0.449 nan 8.240 nan 0.000 0.435 70 A N 1.394 124.234 122.820 0.034 0.000 1.908 70 A HA 0.094 4.415 4.320 0.001 0.000 0.218 70 A C 2.633 180.212 177.584 -0.009 0.000 1.181 70 A CA 1.986 54.027 52.037 0.006 0.000 0.627 70 A CB -1.143 17.851 19.000 -0.011 0.000 0.818 70 A HN 0.515 nan 8.150 nan 0.000 0.445 71 A N -0.651 122.128 122.820 -0.068 0.000 1.877 71 A HA -0.024 4.296 4.320 0.001 0.000 0.216 71 A C 2.242 179.875 177.584 0.081 0.000 1.186 71 A CA 1.848 53.869 52.037 -0.026 0.000 0.620 71 A CB -1.011 17.915 19.000 -0.124 0.000 0.822 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 V N 0.098 120.059 119.914 0.079 0.000 2.343 72 V HA -0.236 3.884 4.120 0.001 0.000 0.247 72 V C 2.697 178.827 176.094 0.059 0.000 1.051 72 V CA 2.381 64.726 62.300 0.075 0.000 1.036 72 V CB -0.805 31.069 31.823 0.085 0.000 0.654 72 V HN 0.656 nan 8.190 nan 0.000 0.451 73 R N 0.641 121.178 120.500 0.061 0.000 2.096 73 R HA -0.101 4.239 4.340 0.001 0.000 0.235 73 R C 2.315 178.655 176.300 0.066 0.000 1.127 73 R CA 1.576 57.709 56.100 0.054 0.000 0.968 73 R CB -0.510 29.818 30.300 0.047 0.000 0.861 73 R HN 0.442 nan 8.270 nan 0.000 0.440 74 R N -1.062 119.498 120.500 0.099 0.000 2.081 74 R HA -0.036 4.304 4.340 0.001 0.000 0.235 74 R C 2.231 178.672 176.300 0.236 0.000 1.131 74 R CA 1.451 57.648 56.100 0.162 0.000 0.960 74 R CB -0.581 29.825 30.300 0.175 0.000 0.856 74 R HN 0.450 nan 8.270 nan 0.000 0.436 75 G N 0.056 108.947 108.800 0.151 0.000 2.448 75 G HA2 -0.023 3.938 3.960 0.001 0.000 0.218 75 G HA3 -0.023 3.938 3.960 0.001 0.000 0.218 75 G C 0.426 175.236 174.900 -0.150 0.000 1.135 75 G CA 0.568 45.527 45.100 -0.235 0.000 0.784 75 G HN 0.366 nan 8.290 nan 0.000 0.543 76 A N 0.179 122.977 122.820 -0.037 0.000 3.216 76 A HA 0.667 4.988 4.320 0.001 0.000 0.321 76 A C -1.671 175.922 177.584 0.016 0.000 1.042 76 A CA -0.857 51.174 52.037 -0.010 0.000 0.838 76 A CB 1.157 20.165 19.000 0.013 0.000 1.136 76 A HN 0.011 nan 8.150 nan 0.000 0.483 77 P HA -0.101 nan 4.420 nan 0.000 0.221 77 P C 0.728 178.038 177.300 0.016 0.000 1.145 77 P CA 1.246 64.360 63.100 0.024 0.000 0.795 77 P CB 0.285 32.000 31.700 0.025 0.000 0.775 78 N N -1.597 117.111 118.700 0.012 0.000 2.203 78 N HA 0.041 4.782 4.740 0.001 0.000 0.207 78 N C 0.256 175.771 175.510 0.007 0.000 1.130 78 N CA -0.036 53.017 53.050 0.006 0.000 0.861 78 N CB -0.288 38.202 38.487 0.004 0.000 1.005 78 N HN 0.263 nan 8.380 nan 0.000 0.507 79 C N 0.098 119.408 119.300 0.017 0.000 2.520 79 C HA 0.536 4.997 4.460 0.001 0.000 0.376 79 C C 0.856 175.852 174.990 0.011 0.000 1.268 79 C CA -1.533 57.498 59.018 0.022 0.000 2.414 79 C CB -0.299 27.468 27.740 0.045 0.000 2.521 79 C HN 0.211 nan 8.230 nan 0.000 0.618 80 L N 2.805 124.030 121.223 0.003 0.000 2.369 80 L HA 0.465 4.806 4.340 0.001 0.000 0.279 80 L C -0.281 176.600 176.870 0.019 0.000 1.108 80 L CA -0.024 54.814 54.840 -0.004 0.000 0.852 80 L CB -0.069 41.973 42.059 -0.029 0.000 1.169 80 L HN 0.847 nan 8.230 nan 0.000 0.452 81 L N 5.976 127.213 121.223 0.023 0.000 2.276 81 L HA 0.437 4.777 4.340 0.001 0.000 0.286 81 L C -1.183 175.710 176.870 0.038 0.000 1.024 81 L CA -0.767 54.096 54.840 0.038 0.000 0.826 81 L CB 1.125 43.211 42.059 0.044 0.000 1.211 81 L HN 0.541 nan 8.230 nan 0.000 0.422 82 L N 4.980 126.228 121.223 0.042 0.000 2.289 82 L HA 0.638 4.979 4.340 0.001 0.000 0.285 82 L C 0.129 177.038 176.870 0.064 0.000 1.049 82 L CA 0.166 55.033 54.840 0.045 0.000 0.804 82 L CB 1.568 43.651 42.059 0.039 0.000 1.195 82 L HN 0.635 nan 8.230 nan 0.000 0.428 83 A N 2.310 125.173 122.820 0.072 0.000 2.343 83 A HA 0.618 4.938 4.320 0.001 0.000 0.316 83 A C -0.821 176.823 177.584 0.101 0.000 1.104 83 A CA -0.750 51.347 52.037 0.100 0.000 0.768 83 A CB 0.578 19.642 19.000 0.107 0.000 1.213 83 A HN 0.601 nan 8.150 nan 0.000 0.456 84 D N 1.355 121.833 120.400 0.130 0.000 2.414 84 D HA 0.277 4.918 4.640 0.001 0.000 0.242 84 D C -0.123 176.265 176.300 0.146 0.000 1.129 84 D CA 0.610 54.694 54.000 0.140 0.000 0.885 84 D CB 0.760 41.668 40.800 0.180 0.000 1.198 84 D HN 0.419 nan 8.370 nan 0.000 0.437 85 L N 4.876 126.182 121.223 0.138 0.000 2.265 85 L HA 0.297 4.637 4.340 0.001 0.000 0.288 85 L C -1.795 175.272 176.870 0.329 0.000 1.058 85 L CA -1.544 53.424 54.840 0.214 0.000 0.809 85 L CB 1.211 43.401 42.059 0.220 0.000 1.179 85 L HN 0.177 nan 8.230 nan 0.000 0.429 86 P HA 0.050 nan 4.420 nan 0.000 0.302 86 P C -0.409 177.058 177.300 0.279 0.000 1.307 86 P CA -0.673 62.594 63.100 0.278 0.000 0.754 86 P CB 0.473 32.303 31.700 0.217 0.000 1.298 87 F N 0.875 120.877 119.950 0.086 0.000 2.604 87 F HA 0.045 4.573 4.527 0.001 0.000 0.393 87 F C 1.316 177.076 175.800 -0.067 0.000 1.043 87 F CA 0.257 58.257 58.000 0.000 0.000 1.227 87 F CB -0.443 38.556 39.000 -0.002 0.000 1.016 87 F HN 0.298 nan 8.300 nan 0.000 0.556 88 M N 4.275 123.422 119.600 -0.754 0.000 2.682 88 M HA -0.288 4.192 4.480 0.001 0.000 0.196 88 M C 0.558 176.609 176.300 -0.416 0.000 0.542 88 M CA 1.263 56.111 55.300 -0.753 0.000 0.593 88 M CB -1.497 30.473 32.600 -1.050 0.000 2.183 88 M HN 0.767 nan 8.290 nan 0.000 0.663 89 A N -0.823 121.843 122.820 -0.256 0.000 2.308 89 A HA 0.379 4.700 4.320 0.001 0.000 0.217 89 A C 0.557 178.193 177.584 0.088 0.000 1.216 89 A CA 0.733 52.756 52.037 -0.024 0.000 0.864 89 A CB -0.321 18.751 19.000 0.120 0.000 0.902 89 A HN 1.073 nan 8.150 nan 0.000 0.499 90 Y N -5.115 115.184 120.300 -0.001 0.000 2.734 90 Y HA 0.662 5.212 4.550 0.001 0.000 0.251 90 Y C 1.064 177.005 175.900 0.069 0.000 1.049 90 Y CA -0.419 57.683 58.100 0.004 0.000 1.103 90 Y CB -0.599 37.859 38.460 -0.003 0.000 1.201 90 Y HN 0.033 nan 8.280 nan 0.000 0.618 91 A N 0.756 123.531 122.820 -0.075 0.000 2.066 91 A HA 0.136 4.457 4.320 0.001 0.000 0.218 91 A C 1.236 178.852 177.584 0.053 0.000 1.157 91 A CA 1.600 53.620 52.037 -0.029 0.000 0.670 91 A CB -0.502 18.405 19.000 -0.156 0.000 0.804 91 A HN 0.546 nan 8.150 nan 0.000 0.453 92 T N -6.262 108.291 114.554 -0.001 0.000 2.896 92 T HA 0.546 4.896 4.350 0.001 0.000 0.297 92 T C -2.554 172.056 174.700 -0.151 0.000 1.108 92 T CA -1.618 60.460 62.100 -0.037 0.000 1.004 92 T CB 1.904 70.730 68.868 -0.071 0.000 1.159 92 T HN -0.135 nan 8.240 nan 0.000 0.499 93 P HA -0.057 nan 4.420 nan 0.000 0.216 93 P C 1.392 177.937 177.300 -1.258 0.000 1.150 93 P CA 1.023 63.757 63.100 -0.610 0.000 0.837 93 P CB 0.184 31.659 31.700 -0.375 0.000 0.786 94 E N -0.517 119.257 120.200 -0.710 0.000 2.058 94 E HA -0.259 4.091 4.350 0.001 0.000 0.194 94 E C 2.204 178.633 176.600 -0.285 0.000 0.997 94 E CA 1.058 57.184 56.400 -0.456 0.000 0.801 94 E CB -0.300 29.328 29.700 -0.121 0.000 0.746 94 E HN 0.327 nan 8.360 nan 0.000 0.450 95 Q N 0.211 119.891 119.800 -0.201 0.000 2.079 95 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 95 Q C 2.153 178.117 176.000 -0.060 0.000 0.974 95 Q CA 1.258 57.008 55.803 -0.089 0.000 0.840 95 Q CB -0.105 28.591 28.738 -0.070 0.000 0.898 95 Q HN 0.222 nan 8.270 nan 0.000 0.430 96 A N 0.617 123.366 122.820 -0.118 0.000 1.917 96 A HA -0.213 4.108 4.320 0.001 0.000 0.219 96 A C 1.720 179.349 177.584 0.076 0.000 1.182 96 A CA 1.622 53.647 52.037 -0.019 0.000 0.633 96 A CB -0.961 18.002 19.000 -0.061 0.000 0.819 96 A HN 0.465 nan 8.150 nan 0.000 0.448 97 F N -0.054 119.923 119.950 0.046 0.000 2.102 97 F HA -0.125 4.403 4.527 0.001 0.000 0.298 97 F C 2.345 178.166 175.800 0.034 0.000 1.105 97 F CA 1.071 59.090 58.000 0.032 0.000 1.239 97 F CB -1.233 37.782 39.000 0.025 0.000 0.991 97 F HN 0.504 nan 8.300 nan 0.000 0.474 98 E N 0.279 120.608 120.200 0.215 0.000 2.051 98 E HA -0.223 4.128 4.350 0.001 0.000 0.192 98 E C 1.976 178.641 176.600 0.107 0.000 0.991 98 E CA 1.568 58.048 56.400 0.132 0.000 0.799 98 E CB -0.096 29.656 29.700 0.087 0.000 0.748 98 E HN 0.262 nan 8.360 nan 0.000 0.449 99 N N 0.412 119.172 118.700 0.099 0.000 2.216 99 N HA -0.079 4.661 4.740 0.001 0.000 0.183 99 N C 1.698 177.271 175.510 0.105 0.000 1.017 99 N CA 1.180 54.288 53.050 0.097 0.000 0.861 99 N CB -0.429 38.117 38.487 0.098 0.000 0.986 99 N HN 0.265 nan 8.380 nan 0.000 0.428 100 A N 1.248 124.137 122.820 0.114 0.000 1.908 100 A HA -0.050 4.270 4.320 0.001 0.000 0.218 100 A C 2.370 180.008 177.584 0.090 0.000 1.181 100 A CA 2.080 54.178 52.037 0.102 0.000 0.627 100 A CB -0.860 18.208 19.000 0.113 0.000 0.818 100 A HN 0.315 nan 8.150 nan 0.000 0.445 101 A N -1.151 121.727 122.820 0.097 0.000 1.933 101 A HA -0.069 4.252 4.320 0.001 0.000 0.218 101 A C 2.290 179.915 177.584 0.069 0.000 1.175 101 A CA 2.262 54.343 52.037 0.074 0.000 0.628 101 A CB -1.292 17.752 19.000 0.074 0.000 0.814 101 A HN 0.443 nan 8.150 nan 0.000 0.444 102 T N 0.063 114.663 114.554 0.076 0.000 2.684 102 T HA -0.183 4.168 4.350 0.001 0.000 0.267 102 T C 2.006 176.753 174.700 0.078 0.000 1.036 102 T CA 2.331 64.476 62.100 0.074 0.000 1.148 102 T CB -0.810 68.106 68.868 0.079 0.000 0.863 102 T HN 0.708 nan 8.240 nan 0.000 0.436 103 V N -0.424 119.541 119.914 0.085 0.000 2.548 103 V HA -0.016 4.105 4.120 0.001 0.000 0.249 103 V C 2.252 178.390 176.094 0.073 0.000 1.055 103 V CA 1.328 63.682 62.300 0.089 0.000 1.065 103 V CB -0.904 30.980 31.823 0.102 0.000 0.681 103 V HN 0.395 nan 8.190 nan 0.000 0.462 104 M N -0.034 119.603 119.600 0.062 0.000 2.132 104 M HA -0.073 4.408 4.480 0.001 0.000 0.263 104 M C 2.617 178.943 176.300 0.044 0.000 1.065 104 M CA 2.007 57.335 55.300 0.048 0.000 1.122 104 M CB -0.411 32.213 32.600 0.040 0.000 1.365 104 M HN 0.262 nan 8.290 nan 0.000 0.411 105 R N 0.145 120.672 120.500 0.046 0.000 2.105 105 R HA -0.091 4.250 4.340 0.001 0.000 0.239 105 R C 2.115 178.441 176.300 0.044 0.000 1.135 105 R CA 1.469 57.594 56.100 0.041 0.000 0.967 105 R CB -0.483 29.842 30.300 0.041 0.000 0.861 105 R HN 0.357 nan 8.270 nan 0.000 0.442 106 A N -0.369 122.483 122.820 0.054 0.000 2.209 106 A HA 0.114 4.434 4.320 0.001 0.000 0.212 106 A C 1.480 179.096 177.584 0.053 0.000 1.158 106 A CA 1.323 53.395 52.037 0.058 0.000 0.742 106 A CB 0.095 19.140 19.000 0.075 0.000 0.790 106 A HN 0.509 nan 8.150 nan 0.000 0.472 107 G N -2.778 106.052 108.800 0.049 0.000 2.672 107 G HA2 0.274 4.235 3.960 0.001 0.000 0.197 107 G HA3 0.274 4.235 3.960 0.001 0.000 0.197 107 G C 0.416 175.342 174.900 0.044 0.000 0.995 107 G CA 0.016 45.142 45.100 0.044 0.000 0.754 107 G HN 1.259 nan 8.290 nan 0.000 0.505 108 A N 0.229 123.080 122.820 0.051 0.000 2.425 108 A HA 0.624 4.945 4.320 0.001 0.000 0.242 108 A C 0.890 178.494 177.584 0.032 0.000 1.077 108 A CA 1.029 53.095 52.037 0.047 0.000 0.781 108 A CB 0.144 19.179 19.000 0.058 0.000 1.020 108 A HN 0.434 nan 8.150 nan 0.000 0.494 109 N N -0.593 118.122 118.700 0.024 0.000 2.250 109 N HA 0.299 5.039 4.740 0.001 0.000 0.190 109 N C -0.164 175.351 175.510 0.008 0.000 1.116 109 N CA 0.239 53.295 53.050 0.011 0.000 0.881 109 N CB 0.467 38.954 38.487 0.001 0.000 1.006 109 N HN 0.732 nan 8.380 nan 0.000 0.491 110 M N 1.049 120.659 119.600 0.016 0.000 2.426 110 M HA 0.282 4.763 4.480 0.001 0.000 0.289 110 M C -2.030 174.282 176.300 0.021 0.000 1.168 110 M CA -0.856 54.451 55.300 0.011 0.000 0.933 110 M CB 1.770 34.372 32.600 0.003 0.000 1.750 110 M HN -0.158 nan 8.290 nan 0.000 0.494 111 V N 1.067 120.989 119.914 0.013 0.000 2.630 111 V HA 0.731 4.852 4.120 0.001 0.000 0.305 111 V C -1.019 175.068 176.094 -0.012 0.000 1.046 111 V CA -0.630 61.678 62.300 0.013 0.000 0.934 111 V CB 1.714 33.544 31.823 0.012 0.000 1.003 111 V HN 0.970 nan 8.190 nan 0.000 0.451 112 K N 4.681 125.080 120.400 -0.002 0.000 2.274 112 K HA 0.778 5.099 4.320 0.001 0.000 0.262 112 K C -0.833 175.726 176.600 -0.068 0.000 0.961 112 K CA -0.789 55.492 56.287 -0.010 0.000 0.833 112 K CB 1.542 34.069 32.500 0.046 0.000 1.102 112 K HN 0.969 nan 8.250 nan 0.000 0.436 113 I N 0.233 120.702 120.570 -0.170 0.000 2.647 113 I HA 0.460 4.630 4.170 0.001 0.000 0.295 113 I C -0.937 175.053 176.117 -0.210 0.000 1.078 113 I CA -0.913 60.127 61.300 -0.434 0.000 1.048 113 I CB 2.223 39.666 38.000 -0.930 0.000 1.239 113 I HN 0.543 nan 8.210 nan 0.000 0.421 114 E N 4.158 124.318 120.200 -0.068 0.000 2.197 114 E HA 0.727 5.078 4.350 0.001 0.000 0.281 114 E C -0.002 176.699 176.600 0.167 0.000 0.995 114 E CA -0.792 55.651 56.400 0.071 0.000 0.808 114 E CB 1.829 31.567 29.700 0.064 0.000 1.093 114 E HN 1.075 nan 8.360 nan 0.000 0.394 115 G N 1.078 109.946 108.800 0.113 0.000 2.347 115 G HA2 0.289 4.250 3.960 0.001 0.000 0.321 115 G HA3 0.289 4.250 3.960 0.001 0.000 0.321 115 G C -0.303 174.613 174.900 0.026 0.000 1.412 115 G CA -0.517 44.693 45.100 0.183 0.000 0.990 115 G HN 0.619 nan 8.290 nan 0.000 0.637 116 G N -1.245 107.618 108.800 0.104 0.000 3.365 116 G HA2 0.514 4.475 3.960 0.001 0.000 0.185 116 G HA3 0.514 4.475 3.960 0.001 0.000 0.185 116 G C 0.833 175.725 174.900 -0.014 0.000 1.565 116 G CA 0.795 45.935 45.100 0.066 0.000 0.984 116 G HN 0.612 nan 8.290 nan 0.000 0.604 117 E N 0.511 120.761 120.200 0.083 0.000 2.160 117 E HA -0.121 4.229 4.350 0.001 0.000 0.195 117 E C 2.178 178.830 176.600 0.087 0.000 0.991 117 E CA 1.355 57.795 56.400 0.067 0.000 0.810 117 E CB -0.240 29.521 29.700 0.102 0.000 0.742 117 E HN 0.737 nan 8.360 nan 0.000 0.466 118 W N 0.824 122.151 121.300 0.044 0.000 2.364 118 W HA -0.139 4.522 4.660 0.001 0.000 0.281 118 W C 1.225 177.775 176.519 0.052 0.000 1.219 118 W CA 0.503 57.874 57.345 0.044 0.000 1.220 118 W CB -0.857 28.629 29.460 0.043 0.000 1.127 118 W HN -0.024 nan 8.180 nan 0.000 0.556 119 L N 0.929 121.789 121.223 -0.604 0.000 2.554 119 L HA -0.096 4.245 4.340 0.001 0.000 0.226 119 L C 2.563 179.283 176.870 -0.249 0.000 1.137 119 L CA -0.068 54.398 54.840 -0.622 0.000 0.863 119 L CB -0.512 41.102 42.059 -0.742 0.000 0.985 119 L HN -0.213 nan 8.230 nan 0.000 0.451 120 V N 0.514 120.352 119.914 -0.126 0.000 2.252 120 V HA -0.363 3.758 4.120 0.001 0.000 0.249 120 V C 2.553 178.631 176.094 -0.027 0.000 1.056 120 V CA 2.352 64.617 62.300 -0.058 0.000 1.022 120 V CB -0.378 31.435 31.823 -0.015 0.000 0.641 120 V HN 0.579 nan 8.190 nan 0.000 0.445 121 E N -0.301 119.899 120.200 -0.000 0.000 2.085 121 E HA -0.255 4.095 4.350 0.001 0.000 0.194 121 E C 2.162 178.786 176.600 0.039 0.000 0.994 121 E CA 2.027 58.445 56.400 0.030 0.000 0.801 121 E CB -0.185 29.546 29.700 0.050 0.000 0.743 121 E HN 0.653 nan 8.360 nan 0.000 0.453 122 T N 0.432 114.985 114.554 -0.001 0.000 2.746 122 T HA -0.123 4.228 4.350 0.001 0.000 0.267 122 T C 1.929 176.649 174.700 0.033 0.000 1.039 122 T CA 1.306 63.411 62.100 0.008 0.000 1.142 122 T CB -0.171 68.651 68.868 -0.076 0.000 0.866 122 T HN 0.039 nan 8.240 nan 0.000 0.444 123 V N 1.467 121.361 119.914 -0.033 0.000 2.307 123 V HA -0.190 3.931 4.120 0.001 0.000 0.245 123 V C 2.671 178.770 176.094 0.009 0.000 1.045 123 V CA 1.822 64.105 62.300 -0.029 0.000 1.024 123 V CB -0.726 31.059 31.823 -0.065 0.000 0.651 123 V HN 0.355 nan 8.190 nan 0.000 0.449 124 Q N 0.104 119.913 119.800 0.015 0.000 2.077 124 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 124 Q C 2.068 178.091 176.000 0.039 0.000 0.989 124 Q CA 2.307 58.123 55.803 0.021 0.000 0.853 124 Q CB -0.424 28.327 28.738 0.021 0.000 0.907 124 Q HN 0.610 nan 8.270 nan 0.000 0.418 125 M N -0.826 118.830 119.600 0.094 0.000 2.200 125 M HA -0.092 4.389 4.480 0.001 0.000 0.265 125 M C 2.091 178.428 176.300 0.062 0.000 1.066 125 M CA 1.008 56.378 55.300 0.116 0.000 1.127 125 M CB -0.202 32.599 32.600 0.336 0.000 1.379 125 M HN 0.220 nan 8.290 nan 0.000 0.420 126 L N 0.021 121.344 121.223 0.165 0.000 2.017 126 L HA -0.218 4.123 4.340 0.001 0.000 0.208 126 L C 2.872 179.744 176.870 0.003 0.000 1.073 126 L CA 1.955 56.861 54.840 0.109 0.000 0.745 126 L CB -0.978 41.156 42.059 0.126 0.000 0.894 126 L HN 0.470 nan 8.230 nan 0.000 0.432 127 T N -3.508 111.046 114.554 0.001 0.000 2.746 127 T HA -0.202 4.148 4.350 0.001 0.000 0.267 127 T C 1.599 176.277 174.700 -0.037 0.000 1.039 127 T CA 1.240 63.330 62.100 -0.018 0.000 1.142 127 T CB -0.410 68.450 68.868 -0.014 0.000 0.866 127 T HN 0.359 nan 8.240 nan 0.000 0.444 128 E N 1.269 121.441 120.200 -0.047 0.000 2.130 128 E HA -0.109 4.242 4.350 0.001 0.000 0.196 128 E C 2.033 178.575 176.600 -0.096 0.000 0.998 128 E CA 0.943 57.304 56.400 -0.066 0.000 0.806 128 E CB -0.141 29.514 29.700 -0.074 0.000 0.738 128 E HN 0.510 nan 8.360 nan 0.000 0.459 129 R N -0.582 119.835 120.500 -0.139 0.000 2.449 129 R HA 0.248 4.589 4.340 0.001 0.000 0.262 129 R C 0.449 176.689 176.300 -0.100 0.000 1.006 129 R CA 0.501 56.498 56.100 -0.172 0.000 1.104 129 R CB 0.616 30.711 30.300 -0.342 0.000 1.206 129 R HN 0.139 nan 8.270 nan 0.000 0.538 130 A N -0.765 122.017 122.820 -0.064 0.000 3.250 130 A HA -0.143 4.177 4.320 0.001 0.000 0.256 130 A C 0.164 177.734 177.584 -0.023 0.000 1.231 130 A CA 0.621 52.634 52.037 -0.039 0.000 1.193 130 A CB -1.813 17.165 19.000 -0.036 0.000 1.149 130 A HN 0.101 nan 8.150 nan 0.000 0.930 131 V N 1.456 121.360 119.914 -0.017 0.000 2.318 131 V HA 0.449 4.570 4.120 0.001 0.000 0.271 131 V C -2.127 173.966 176.094 -0.002 0.000 1.030 131 V CA -1.392 60.910 62.300 0.002 0.000 0.844 131 V CB 1.161 33.000 31.823 0.028 0.000 1.015 131 V HN 0.315 nan 8.190 nan 0.000 0.460 132 P HA 0.257 nan 4.420 nan 0.000 0.271 132 P C -0.755 176.538 177.300 -0.012 0.000 1.218 132 P CA -0.048 63.045 63.100 -0.012 0.000 0.780 132 P CB 0.880 32.572 31.700 -0.014 0.000 0.901 133 V N 2.535 122.437 119.914 -0.019 0.000 2.588 133 V HA 0.308 4.429 4.120 0.001 0.000 0.304 133 V C -0.249 175.828 176.094 -0.029 0.000 1.042 133 V CA -0.522 61.760 62.300 -0.031 0.000 0.877 133 V CB 2.090 33.885 31.823 -0.046 0.000 0.996 133 V HN 0.694 nan 8.190 nan 0.000 0.425 134 C N 4.630 123.914 119.300 -0.028 0.000 2.281 134 C HA 0.816 5.277 4.460 0.001 0.000 0.325 134 C C 1.035 176.009 174.990 -0.027 0.000 1.282 134 C CA -0.200 58.806 59.018 -0.020 0.000 1.640 134 C CB -0.380 27.355 27.740 -0.008 0.000 2.288 134 C HN 1.100 nan 8.230 nan 0.000 0.507 135 G N 3.346 112.133 108.800 -0.022 0.000 2.599 135 G HA2 0.422 4.383 3.960 0.001 0.000 0.264 135 G HA3 0.422 4.383 3.960 0.001 0.000 0.264 135 G C -1.121 173.813 174.900 0.057 0.000 1.200 135 G CA -0.041 45.055 45.100 -0.007 0.000 0.896 135 G HN 0.990 nan 8.290 nan 0.000 0.536 136 H N -0.283 118.770 119.070 -0.029 0.000 3.096 136 H HA 0.502 5.058 4.556 0.001 0.000 0.335 136 H C -0.977 174.361 175.328 0.016 0.000 0.990 136 H CA -0.731 55.316 56.048 -0.001 0.000 1.393 136 H CB 0.966 30.738 29.762 0.016 0.000 1.742 136 H HN 0.332 nan 8.280 nan 0.000 0.501 137 L N 4.200 125.600 121.223 0.294 0.000 2.309 137 L HA 0.658 4.999 4.340 0.001 0.000 0.261 137 L C 0.743 177.707 176.870 0.157 0.000 1.021 137 L CA -0.076 54.864 54.840 0.167 0.000 0.823 137 L CB 2.112 44.223 42.059 0.086 0.000 1.366 137 L HN 0.986 nan 8.230 nan 0.000 0.423 138 G N 0.626 109.472 108.800 0.075 0.000 2.601 138 G HA2 -0.224 3.737 3.960 0.001 0.000 0.224 138 G HA3 -0.224 3.737 3.960 0.001 0.000 0.224 138 G C -0.862 174.038 174.900 -0.000 0.000 1.171 138 G CA -0.402 44.715 45.100 0.028 0.000 1.009 138 G HN 0.537 nan 8.290 nan 0.000 0.589 139 L N 2.600 123.825 121.223 0.003 0.000 2.456 139 L HA 0.515 4.856 4.340 0.001 0.000 0.277 139 L C 0.966 177.843 176.870 0.011 0.000 1.124 139 L CA 0.569 55.408 54.840 -0.002 0.000 0.880 139 L CB 0.369 42.452 42.059 0.040 0.000 1.192 139 L HN 0.895 nan 8.230 nan 0.000 0.463 140 T N 1.677 116.217 114.554 -0.024 0.000 3.053 140 T HA 0.376 4.726 4.350 0.001 0.000 0.363 140 T C -1.945 172.774 174.700 0.032 0.000 1.239 140 T CA -1.807 60.224 62.100 -0.116 0.000 1.071 140 T CB 1.209 70.040 68.868 -0.061 0.000 1.089 140 T HN 0.346 nan 8.240 nan 0.000 0.527 141 P HA -0.046 nan 4.420 nan 0.000 0.225 141 P C 1.485 178.841 177.300 0.094 0.000 1.148 141 P CA 0.703 63.901 63.100 0.163 0.000 0.779 141 P CB 0.097 31.972 31.700 0.291 0.000 0.780 142 Q N -0.787 119.071 119.800 0.096 0.000 2.234 142 Q HA -0.067 4.274 4.340 0.001 0.000 0.206 142 Q C 1.239 177.242 176.000 0.005 0.000 0.980 142 Q CA 1.189 57.037 55.803 0.075 0.000 0.869 142 Q CB -0.512 28.364 28.738 0.230 0.000 0.912 142 Q HN 0.213 nan 8.270 nan 0.000 0.436 143 S N 0.265 116.000 115.700 0.058 0.000 2.743 143 S HA 0.031 4.501 4.470 0.001 0.000 0.230 143 S C 1.414 176.001 174.600 -0.022 0.000 0.950 143 S CA -0.155 58.056 58.200 0.018 0.000 0.976 143 S CB 0.376 63.674 63.200 0.162 0.000 0.779 143 S HN 0.244 nan 8.310 nan 0.000 0.487 144 V N 2.684 122.535 119.914 -0.106 0.000 2.392 144 V HA -0.210 3.910 4.120 0.001 0.000 0.249 144 V C 1.768 177.746 176.094 -0.192 0.000 1.059 144 V CA 1.863 64.018 62.300 -0.243 0.000 1.051 144 V CB -0.382 31.183 31.823 -0.429 0.000 0.658 144 V HN 0.540 nan 8.190 nan 0.000 0.455 145 N N 0.069 118.654 118.700 -0.191 0.000 2.270 145 N HA -0.058 4.682 4.740 0.001 0.000 0.181 145 N C 1.814 177.210 175.510 -0.190 0.000 1.016 145 N CA 1.709 54.656 53.050 -0.172 0.000 0.870 145 N CB -0.142 38.243 38.487 -0.171 0.000 0.979 145 N HN 0.428 nan 8.380 nan 0.000 0.431 146 I N 0.738 121.129 120.570 -0.298 0.000 2.099 146 I HA -0.245 3.926 4.170 0.001 0.000 0.239 146 I C 1.898 177.787 176.117 -0.380 0.000 1.066 146 I CA 1.439 62.475 61.300 -0.440 0.000 1.324 146 I CB -1.018 36.512 38.000 -0.783 0.000 1.037 146 I HN 0.004 nan 8.210 nan 0.000 0.401 147 F N 0.548 120.443 119.950 -0.093 0.000 2.367 147 F HA 0.119 4.647 4.527 0.001 0.000 0.298 147 F C 1.863 177.615 175.800 -0.080 0.000 1.094 147 F CA 0.851 58.803 58.000 -0.080 0.000 1.409 147 F CB -0.317 38.632 39.000 -0.084 0.000 1.064 147 F HN 0.305 nan 8.300 nan 0.000 0.528 148 G N -0.243 108.581 108.800 0.040 0.000 2.143 148 G HA2 0.214 4.175 3.960 0.001 0.000 0.175 148 G HA3 0.214 4.175 3.960 0.001 0.000 0.175 148 G C 0.391 175.276 174.900 -0.027 0.000 1.004 148 G CA -0.401 44.697 45.100 -0.003 0.000 0.671 148 G HN 1.013 nan 8.290 nan 0.000 0.512 149 G N -1.171 107.567 108.800 -0.103 0.000 2.233 149 G HA2 0.390 4.351 3.960 0.001 0.000 0.162 149 G HA3 0.390 4.351 3.960 0.001 0.000 0.162 149 G C -0.994 173.644 174.900 -0.436 0.000 1.327 149 G CA -0.057 44.905 45.100 -0.229 0.000 1.187 149 G HN 1.015 nan 8.290 nan 0.000 0.479 150 Y N 1.507 121.837 120.300 0.050 0.000 2.341 150 Y HA 0.716 5.266 4.550 0.001 0.000 0.338 150 Y C 0.588 176.492 175.900 0.006 0.000 0.965 150 Y CA 0.186 58.306 58.100 0.033 0.000 1.108 150 Y CB 1.910 40.397 38.460 0.044 0.000 1.180 150 Y HN 0.892 nan 8.280 nan 0.000 0.458 151 K N 1.171 121.610 120.400 0.065 0.000 2.464 151 K HA 0.726 5.047 4.320 0.001 0.000 0.253 151 K C -1.299 175.285 176.600 -0.026 0.000 0.933 151 K CA -0.914 55.372 56.287 -0.002 0.000 0.801 151 K CB 1.334 33.785 32.500 -0.080 0.000 1.271 151 K HN 0.478 nan 8.250 nan 0.000 0.430 152 V N 4.822 124.732 119.914 -0.005 0.000 2.425 152 V HA 0.072 4.192 4.120 0.001 0.000 0.276 152 V C 0.334 176.393 176.094 -0.058 0.000 1.017 152 V CA -0.321 61.969 62.300 -0.017 0.000 1.062 152 V CB 0.402 32.227 31.823 0.004 0.000 0.997 152 V HN 0.858 nan 8.190 nan 0.000 0.476 153 Q N 2.705 122.456 119.800 -0.082 0.000 2.185 153 Q HA 0.506 4.846 4.340 0.001 0.000 0.225 153 Q C 1.017 176.983 176.000 -0.057 0.000 0.983 153 Q CA 0.185 55.926 55.803 -0.103 0.000 0.950 153 Q CB 1.097 29.743 28.738 -0.153 0.000 1.176 153 Q HN 1.066 nan 8.270 nan 0.000 0.510 154 G N 1.096 109.868 108.800 -0.046 0.000 2.368 154 G HA2 -0.275 3.686 3.960 0.001 0.000 0.290 154 G HA3 -0.275 3.686 3.960 0.001 0.000 0.290 154 G C -0.244 174.647 174.900 -0.015 0.000 1.098 154 G CA 0.544 45.630 45.100 -0.023 0.000 1.073 154 G HN 0.382 nan 8.290 nan 0.000 0.511 155 R N -0.353 120.140 120.500 -0.013 0.000 2.628 155 R HA 0.683 5.024 4.340 0.001 0.000 0.288 155 R C 0.584 176.885 176.300 0.002 0.000 0.980 155 R CA 0.606 56.704 56.100 -0.003 0.000 0.891 155 R CB 1.626 31.924 30.300 -0.003 0.000 1.188 155 R HN 1.919 nan 8.270 nan 0.000 0.450 156 G N 2.469 111.273 108.800 0.007 0.000 2.705 156 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 156 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 156 G C -0.069 174.836 174.900 0.009 0.000 1.285 156 G CA -0.314 44.791 45.100 0.008 0.000 0.800 156 G HN 0.688 nan 8.290 nan 0.000 0.611 157 D N 0.341 120.747 120.400 0.010 0.000 2.154 157 D HA -0.136 4.505 4.640 0.001 0.000 0.190 157 D C 2.108 178.415 176.300 0.011 0.000 1.003 157 D CA 1.971 55.977 54.000 0.010 0.000 0.849 157 D CB -0.001 40.805 40.800 0.010 0.000 0.942 157 D HN 0.680 nan 8.370 nan 0.000 0.446 158 E N 0.098 120.305 120.200 0.012 0.000 2.077 158 E HA -0.075 4.275 4.350 0.001 0.000 0.193 158 E C 1.888 178.498 176.600 0.016 0.000 0.989 158 E CA 1.318 57.727 56.400 0.015 0.000 0.800 158 E CB -0.196 29.513 29.700 0.016 0.000 0.746 158 E HN 0.227 nan 8.360 nan 0.000 0.452 159 A N -0.212 122.615 122.820 0.012 0.000 1.929 159 A HA 0.038 4.359 4.320 0.001 0.000 0.216 159 A C 2.368 179.957 177.584 0.010 0.000 1.176 159 A CA 1.462 53.505 52.037 0.010 0.000 0.628 159 A CB -0.932 18.068 19.000 0.000 0.000 0.816 159 A HN 0.392 nan 8.150 nan 0.000 0.444 160 G N -0.434 108.371 108.800 0.008 0.000 2.408 160 G HA2 -0.129 3.832 3.960 0.001 0.000 0.215 160 G HA3 -0.129 3.832 3.960 0.001 0.000 0.215 160 G C 1.060 175.968 174.900 0.012 0.000 1.156 160 G CA 1.055 46.160 45.100 0.008 0.000 0.793 160 G HN 0.407 nan 8.290 nan 0.000 0.535 161 D N -0.053 120.356 120.400 0.014 0.000 2.144 161 D HA -0.085 4.555 4.640 0.001 0.000 0.199 161 D C 2.434 178.746 176.300 0.021 0.000 0.984 161 D CA 0.984 54.994 54.000 0.016 0.000 0.834 161 D CB -0.098 40.712 40.800 0.016 0.000 0.955 161 D HN 0.305 nan 8.370 nan 0.000 0.465 162 Q N 0.185 120.000 119.800 0.024 0.000 2.079 162 Q HA -0.002 4.339 4.340 0.001 0.000 0.200 162 Q C 2.079 178.100 176.000 0.034 0.000 0.974 162 Q CA 1.011 56.834 55.803 0.033 0.000 0.840 162 Q CB -0.288 28.474 28.738 0.040 0.000 0.898 162 Q HN 0.289 nan 8.270 nan 0.000 0.430 163 L N -0.338 120.902 121.223 0.027 0.000 2.109 163 L HA -0.107 4.234 4.340 0.001 0.000 0.207 163 L C 2.156 179.039 176.870 0.022 0.000 1.086 163 L CA 0.505 55.361 54.840 0.027 0.000 0.760 163 L CB -0.521 41.549 42.059 0.019 0.000 0.910 163 L HN 0.295 nan 8.230 nan 0.000 0.437 164 L N -0.559 120.674 121.223 0.017 0.000 2.012 164 L HA -0.232 4.109 4.340 0.001 0.000 0.210 164 L C 2.723 179.603 176.870 0.017 0.000 1.073 164 L CA 2.185 57.033 54.840 0.014 0.000 0.748 164 L CB -0.741 41.326 42.059 0.012 0.000 0.891 164 L HN 0.243 nan 8.230 nan 0.000 0.431 165 S N -1.177 114.535 115.700 0.021 0.000 2.383 165 S HA -0.186 4.285 4.470 0.001 0.000 0.227 165 S C 1.762 176.377 174.600 0.025 0.000 1.026 165 S CA 1.409 59.623 58.200 0.023 0.000 0.981 165 S CB -0.490 62.726 63.200 0.027 0.000 0.818 165 S HN 0.601 nan 8.310 nan 0.000 0.472 166 D N 1.424 121.842 120.400 0.030 0.000 2.097 166 D HA 0.036 4.676 4.640 0.001 0.000 0.197 166 D C 2.347 178.658 176.300 0.018 0.000 0.984 166 D CA 1.325 55.343 54.000 0.031 0.000 0.826 166 D CB -0.735 40.093 40.800 0.045 0.000 0.973 166 D HN 0.503 nan 8.370 nan 0.000 0.460 167 A N 0.937 123.767 122.820 0.017 0.000 1.883 167 A HA -0.171 4.150 4.320 0.001 0.000 0.217 167 A C 2.441 180.029 177.584 0.006 0.000 1.186 167 A CA 1.150 53.193 52.037 0.011 0.000 0.624 167 A CB -0.900 18.106 19.000 0.011 0.000 0.822 167 A HN 0.210 nan 8.150 nan 0.000 0.444 168 L N -0.941 120.287 121.223 0.009 0.000 2.046 168 L HA -0.183 4.158 4.340 0.001 0.000 0.208 168 L C 3.110 179.983 176.870 0.005 0.000 1.077 168 L CA 1.056 55.900 54.840 0.007 0.000 0.747 168 L CB -0.512 41.553 42.059 0.009 0.000 0.896 168 L HN 0.441 nan 8.230 nan 0.000 0.432 169 A N -0.046 122.778 122.820 0.006 0.000 1.933 169 A HA -0.167 4.154 4.320 0.001 0.000 0.218 169 A C 2.227 179.806 177.584 -0.008 0.000 1.175 169 A CA 1.511 53.550 52.037 0.003 0.000 0.628 169 A CB -0.634 18.372 19.000 0.010 0.000 0.814 169 A HN 0.373 nan 8.150 nan 0.000 0.444 170 L N -1.041 120.174 121.223 -0.014 0.000 2.072 170 L HA -0.133 4.207 4.340 0.001 0.000 0.205 170 L C 2.597 179.455 176.870 -0.020 0.000 1.079 170 L CA 1.531 56.354 54.840 -0.028 0.000 0.752 170 L CB -0.471 41.567 42.059 -0.035 0.000 0.906 170 L HN 0.590 nan 8.230 nan 0.000 0.436 171 E N 0.832 121.026 120.200 -0.011 0.000 2.058 171 E HA -0.293 4.058 4.350 0.001 0.000 0.194 171 E C 2.201 178.797 176.600 -0.007 0.000 0.997 171 E CA 1.480 57.875 56.400 -0.007 0.000 0.801 171 E CB -0.044 29.655 29.700 -0.001 0.000 0.746 171 E HN 0.444 nan 8.360 nan 0.000 0.450 172 A N 0.937 123.755 122.820 -0.005 0.000 1.972 172 A HA -0.073 4.247 4.320 0.001 0.000 0.219 172 A C 2.311 179.892 177.584 -0.005 0.000 1.169 172 A CA 1.725 53.760 52.037 -0.003 0.000 0.635 172 A CB -0.604 18.396 19.000 0.001 0.000 0.810 172 A HN 0.427 nan 8.150 nan 0.000 0.446 173 A N -2.233 120.581 122.820 -0.009 0.000 2.119 173 A HA 0.388 4.709 4.320 0.001 0.000 0.216 173 A C 1.786 179.362 177.584 -0.013 0.000 1.152 173 A CA 1.526 53.556 52.037 -0.011 0.000 0.708 173 A CB -0.546 18.441 19.000 -0.022 0.000 0.805 173 A HN 1.775 nan 8.150 nan 0.000 0.460 174 G N -2.630 106.162 108.800 -0.014 0.000 2.227 174 G HA2 0.222 4.183 3.960 0.001 0.000 0.168 174 G HA3 0.222 4.183 3.960 0.001 0.000 0.168 174 G C 0.372 175.261 174.900 -0.018 0.000 1.006 174 G CA -0.008 45.083 45.100 -0.015 0.000 0.684 174 G HN 1.429 nan 8.290 nan 0.000 0.489 175 A N 0.228 123.035 122.820 -0.022 0.000 2.546 175 A HA 0.539 4.860 4.320 0.001 0.000 0.243 175 A C 1.112 178.687 177.584 -0.016 0.000 1.063 175 A CA 1.314 53.337 52.037 -0.023 0.000 0.757 175 A CB 0.231 19.214 19.000 -0.028 0.000 0.991 175 A HN 0.501 nan 8.150 nan 0.000 0.503 176 Q N 1.047 120.837 119.800 -0.015 0.000 2.352 176 Q HA 0.361 4.701 4.340 0.001 0.000 0.212 176 Q C -0.367 175.630 176.000 -0.004 0.000 0.888 176 Q CA 0.415 56.209 55.803 -0.014 0.000 0.934 176 Q CB 0.324 29.050 28.738 -0.021 0.000 1.093 176 Q HN 0.746 nan 8.270 nan 0.000 0.523 177 L N 0.485 121.709 121.223 0.001 0.000 2.376 177 L HA 0.538 4.879 4.340 0.001 0.000 0.258 177 L C -1.597 175.278 176.870 0.008 0.000 1.013 177 L CA -1.167 53.684 54.840 0.018 0.000 0.822 177 L CB 2.287 44.361 42.059 0.025 0.000 1.388 177 L HN -0.041 nan 8.230 nan 0.000 0.413 178 L N 1.651 122.882 121.223 0.013 0.000 2.410 178 L HA 0.619 4.959 4.340 0.001 0.000 0.270 178 L C -1.062 175.789 176.870 -0.031 0.000 0.983 178 L CA -0.352 54.484 54.840 -0.006 0.000 0.822 178 L CB 2.109 44.167 42.059 -0.001 0.000 1.285 178 L HN 0.213 nan 8.230 nan 0.000 0.409 179 V N 5.919 125.786 119.914 -0.078 0.000 2.509 179 V HA 0.447 4.568 4.120 0.001 0.000 0.284 179 V C -0.053 175.966 176.094 -0.125 0.000 1.047 179 V CA -0.411 61.787 62.300 -0.169 0.000 0.952 179 V CB 1.451 33.035 31.823 -0.397 0.000 0.988 179 V HN 0.602 nan 8.190 nan 0.000 0.469 180 L N 4.521 125.675 121.223 -0.115 0.000 2.349 180 L HA 0.571 4.912 4.340 0.001 0.000 0.278 180 L C -0.257 176.557 176.870 -0.094 0.000 0.996 180 L CA -0.254 54.549 54.840 -0.062 0.000 0.825 180 L CB 1.925 43.949 42.059 -0.058 0.000 1.243 180 L HN 0.681 nan 8.230 nan 0.000 0.412 181 E N 2.880 123.057 120.200 -0.037 0.000 2.155 181 E HA 0.281 4.631 4.350 0.001 0.000 0.264 181 E C -0.829 175.713 176.600 -0.097 0.000 0.886 181 E CA -0.514 55.838 56.400 -0.080 0.000 0.752 181 E CB 1.305 31.048 29.700 0.071 0.000 1.133 181 E HN 0.801 nan 8.360 nan 0.000 0.414 182 C N 3.319 122.509 119.300 -0.184 0.000 3.165 182 C HA -0.124 4.337 4.460 0.001 0.000 0.279 182 C C 0.200 175.144 174.990 -0.077 0.000 1.188 182 C CA 0.488 59.423 59.018 -0.138 0.000 2.448 182 C CB -3.239 24.441 27.740 -0.100 0.000 1.516 182 C HN 0.487 nan 8.230 nan 0.000 0.491 183 V N -1.346 118.519 119.914 -0.082 0.000 2.962 183 V HA 0.919 5.040 4.120 0.001 0.000 0.313 183 V C -2.473 173.576 176.094 -0.075 0.000 1.099 183 V CA -2.619 59.644 62.300 -0.061 0.000 0.971 183 V CB 1.824 33.617 31.823 -0.049 0.000 1.028 183 V HN 0.133 nan 8.190 nan 0.000 0.430 184 P HA 0.120 nan 4.420 nan 0.000 0.265 184 P C 1.157 178.400 177.300 -0.095 0.000 1.187 184 P CA 0.142 63.197 63.100 -0.075 0.000 0.766 184 P CB 0.692 32.383 31.700 -0.014 0.000 0.820 185 V N 2.606 122.415 119.914 -0.174 0.000 2.324 185 V HA -0.270 3.851 4.120 0.001 0.000 0.250 185 V C 1.959 178.034 176.094 -0.031 0.000 1.060 185 V CA 2.036 64.259 62.300 -0.129 0.000 1.042 185 V CB -1.145 30.574 31.823 -0.173 0.000 0.650 185 V HN 0.551 nan 8.190 nan 0.000 0.450 186 E N -0.025 120.187 120.200 0.021 0.000 2.153 186 E HA -0.186 4.165 4.350 0.001 0.000 0.194 186 E C 1.890 178.495 176.600 0.009 0.000 0.988 186 E CA 0.888 57.308 56.400 0.033 0.000 0.811 186 E CB -0.424 29.309 29.700 0.056 0.000 0.746 186 E HN 0.463 nan 8.360 nan 0.000 0.466 187 L N 0.337 121.559 121.223 -0.001 0.000 2.056 187 L HA -0.004 4.337 4.340 0.001 0.000 0.207 187 L C 2.033 178.894 176.870 -0.015 0.000 1.078 187 L CA 1.898 56.734 54.840 -0.007 0.000 0.749 187 L CB -0.857 41.196 42.059 -0.010 0.000 0.901 187 L HN 0.109 nan 8.230 nan 0.000 0.433 188 A N -0.565 122.238 122.820 -0.029 0.000 1.940 188 A HA -0.281 4.040 4.320 0.001 0.000 0.219 188 A C 2.459 180.027 177.584 -0.027 0.000 1.176 188 A CA 2.047 54.062 52.037 -0.037 0.000 0.631 188 A CB -0.615 18.349 19.000 -0.060 0.000 0.814 188 A HN 0.516 nan 8.150 nan 0.000 0.446 189 K N -0.554 119.834 120.400 -0.019 0.000 2.057 189 K HA -0.150 4.170 4.320 0.001 0.000 0.206 189 K C 2.323 178.920 176.600 -0.005 0.000 1.050 189 K CA 1.379 57.660 56.287 -0.011 0.000 0.935 189 K CB -0.187 32.312 32.500 -0.002 0.000 0.715 189 K HN 0.422 nan 8.250 nan 0.000 0.439 190 R N 0.713 121.211 120.500 -0.002 0.000 2.070 190 R HA -0.089 4.252 4.340 0.001 0.000 0.233 190 R C 2.269 178.569 176.300 0.001 0.000 1.137 190 R CA 1.866 57.967 56.100 0.001 0.000 0.945 190 R CB -0.308 29.994 30.300 0.004 0.000 0.845 190 R HN 0.218 nan 8.270 nan 0.000 0.430 191 I N 0.043 120.611 120.570 -0.002 0.000 2.226 191 I HA -0.272 3.898 4.170 0.001 0.000 0.245 191 I C 2.151 178.267 176.117 -0.001 0.000 1.100 191 I CA 1.590 62.890 61.300 -0.001 0.000 1.374 191 I CB -0.399 37.599 38.000 -0.003 0.000 1.057 191 I HN 0.285 nan 8.210 nan 0.000 0.413 192 T N 0.041 114.591 114.554 -0.006 0.000 2.720 192 T HA -0.203 4.148 4.350 0.001 0.000 0.268 192 T C 1.776 176.479 174.700 0.004 0.000 1.037 192 T CA 1.456 63.553 62.100 -0.004 0.000 1.144 192 T CB -0.222 68.638 68.868 -0.014 0.000 0.864 192 T HN 0.404 nan 8.240 nan 0.000 0.444 193 E N 0.414 120.616 120.200 0.003 0.000 2.208 193 E HA 0.061 4.411 4.350 0.001 0.000 0.193 193 E C 2.346 178.951 176.600 0.008 0.000 0.988 193 E CA 0.633 57.037 56.400 0.006 0.000 0.828 193 E CB -0.064 29.639 29.700 0.005 0.000 0.763 193 E HN 0.453 nan 8.360 nan 0.000 0.478 194 A N 0.429 123.253 122.820 0.007 0.000 2.016 194 A HA 0.009 4.330 4.320 0.001 0.000 0.217 194 A C 0.830 178.419 177.584 0.008 0.000 1.162 194 A CA 0.424 52.465 52.037 0.007 0.000 0.662 194 A CB 0.128 19.132 19.000 0.007 0.000 0.812 194 A HN 0.032 nan 8.150 nan 0.000 0.450 195 L N -1.200 120.029 121.223 0.009 0.000 2.325 195 L HA 0.547 4.887 4.340 0.001 0.000 0.279 195 L C 1.410 178.289 176.870 0.014 0.000 1.054 195 L CA 0.469 55.316 54.840 0.011 0.000 0.804 195 L CB 1.363 43.429 42.059 0.011 0.000 1.200 195 L HN 0.184 nan 8.230 nan 0.000 0.436 196 A N 4.253 127.080 122.820 0.013 0.000 1.970 196 A HA 0.105 4.426 4.320 0.001 0.000 0.216 196 A C 0.948 178.543 177.584 0.019 0.000 1.170 196 A CA 0.405 52.450 52.037 0.014 0.000 0.645 196 A CB -0.725 18.280 19.000 0.008 0.000 0.816 196 A HN 0.680 nan 8.150 nan 0.000 0.447 197 I N -1.885 118.696 120.570 0.017 0.000 2.779 197 I HA 0.364 4.535 4.170 0.001 0.000 0.285 197 I C -2.765 173.379 176.117 0.045 0.000 1.134 197 I CA -2.258 59.056 61.300 0.022 0.000 1.398 197 I CB 0.262 38.270 38.000 0.013 0.000 1.404 197 I HN -0.107 nan 8.210 nan 0.000 0.587 198 P HA 0.165 nan 4.420 nan 0.000 0.271 198 P C -0.785 176.577 177.300 0.103 0.000 1.216 198 P CA -0.147 63.035 63.100 0.136 0.000 0.776 198 P CB 0.978 32.821 31.700 0.238 0.000 0.881 199 V N 5.034 124.991 119.914 0.072 0.000 2.459 199 V HA 0.404 4.525 4.120 0.001 0.000 0.295 199 V C 0.341 176.419 176.094 -0.026 0.000 1.029 199 V CA -0.480 61.830 62.300 0.017 0.000 0.874 199 V CB 1.363 33.181 31.823 -0.008 0.000 0.985 199 V HN 0.383 nan 8.190 nan 0.000 0.438 200 I N 3.523 124.067 120.570 -0.042 0.000 2.404 200 I HA 0.687 4.858 4.170 0.001 0.000 0.293 200 I C 0.679 176.726 176.117 -0.116 0.000 0.992 200 I CA -0.259 60.980 61.300 -0.102 0.000 1.149 200 I CB 1.938 39.913 38.000 -0.042 0.000 1.315 200 I HN 0.727 nan 8.210 nan 0.000 0.446 201 G N 6.039 114.757 108.800 -0.136 0.000 2.432 201 G HA2 0.772 4.732 3.960 0.001 0.000 0.331 201 G HA3 0.772 4.732 3.960 0.001 0.000 0.331 201 G C -1.368 173.450 174.900 -0.137 0.000 1.170 201 G CA -0.523 44.496 45.100 -0.135 0.000 0.943 201 G HN 0.600 nan 8.290 nan 0.000 0.483 202 I N 0.645 121.104 120.570 -0.185 0.000 2.548 202 I HA 0.514 4.684 4.170 0.001 0.000 0.287 202 I C 0.774 176.637 176.117 -0.424 0.000 1.103 202 I CA 0.187 61.341 61.300 -0.245 0.000 1.049 202 I CB 1.472 39.326 38.000 -0.243 0.000 1.232 202 I HN 1.140 nan 8.210 nan 0.000 0.429 203 G N 4.678 113.258 108.800 -0.367 0.000 2.179 203 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 203 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 203 G C 0.608 175.398 174.900 -0.183 0.000 1.010 203 G CA 0.626 45.553 45.100 -0.288 0.000 0.736 203 G HN 1.150 nan 8.290 nan 0.000 0.513 204 A N -0.969 121.750 122.820 -0.168 0.000 2.252 204 A HA 0.697 5.018 4.320 0.001 0.000 0.213 204 A C 1.988 179.491 177.584 -0.135 0.000 1.188 204 A CA 1.626 53.579 52.037 -0.139 0.000 0.863 204 A CB 0.124 19.047 19.000 -0.128 0.000 0.893 204 A HN 2.597 nan 8.150 nan 0.000 0.495 205 G N 0.429 109.144 108.800 -0.142 0.000 2.631 205 G HA2 -0.108 3.853 3.960 0.001 0.000 0.504 205 G HA3 -0.108 3.853 3.960 0.001 0.000 0.504 205 G C -0.076 174.742 174.900 -0.138 0.000 1.306 205 G CA 0.040 45.058 45.100 -0.137 0.000 0.897 205 G HN 0.934 nan 8.290 nan 0.000 0.520 206 N N -0.532 118.100 118.700 -0.112 0.000 2.383 206 N HA 0.092 4.833 4.740 0.001 0.000 0.192 206 N C 2.004 177.463 175.510 -0.085 0.000 1.141 206 N CA 1.763 54.750 53.050 -0.105 0.000 0.851 206 N CB 0.057 38.498 38.487 -0.076 0.000 0.976 206 N HN 1.454 nan 8.380 nan 0.000 0.465 207 V N -2.800 117.069 119.914 -0.076 0.000 2.871 207 V HA 0.041 4.162 4.120 0.001 0.000 0.256 207 V C 1.040 177.096 176.094 -0.063 0.000 1.082 207 V CA 0.791 63.059 62.300 -0.054 0.000 1.105 207 V CB -1.644 30.156 31.823 -0.039 0.000 0.713 207 V HN 0.358 nan 8.190 nan 0.000 0.473 208 T N -1.517 112.983 114.554 -0.090 0.000 2.766 208 T HA 0.139 4.489 4.350 0.001 0.000 0.295 208 T C 0.682 175.305 174.700 -0.129 0.000 1.024 208 T CA 0.281 62.321 62.100 -0.100 0.000 1.018 208 T CB 0.784 69.577 68.868 -0.125 0.000 1.002 208 T HN 0.352 nan 8.240 nan 0.000 0.532 209 D N 0.714 121.042 120.400 -0.120 0.000 2.224 209 D HA 0.144 4.784 4.640 0.001 0.000 0.205 209 D C 1.108 177.111 176.300 -0.495 0.000 0.965 209 D CA 1.115 55.044 54.000 -0.119 0.000 0.852 209 D CB -0.120 40.726 40.800 0.077 0.000 0.947 209 D HN 0.792 nan 8.370 nan 0.000 0.494 210 G N -0.771 107.623 108.800 -0.677 0.000 2.788 210 G HA2 0.485 4.446 3.960 0.001 0.000 0.293 210 G HA3 0.485 4.446 3.960 0.001 0.000 0.293 210 G C -1.471 173.145 174.900 -0.473 0.000 1.392 210 G CA -0.471 43.994 45.100 -1.058 0.000 0.810 210 G HN -0.224 nan 8.290 nan 0.000 0.508 211 Q N -0.563 119.030 119.800 -0.346 0.000 2.359 211 Q HA 0.506 4.846 4.340 0.001 0.000 0.274 211 Q C -1.296 174.721 176.000 0.028 0.000 1.074 211 Q CA -0.584 55.166 55.803 -0.088 0.000 0.810 211 Q CB 3.027 31.799 28.738 0.058 0.000 1.342 211 Q HN 0.660 nan 8.270 nan 0.000 0.427 212 I N 1.777 122.376 120.570 0.048 0.000 2.493 212 I HA 0.568 4.739 4.170 0.001 0.000 0.298 212 I C -1.483 174.691 176.117 0.095 0.000 0.998 212 I CA -1.012 60.330 61.300 0.069 0.000 1.137 212 I CB 1.304 39.303 38.000 -0.003 0.000 1.310 212 I HN 0.551 nan 8.210 nan 0.000 0.445 213 L N 7.267 128.492 121.223 0.003 0.000 2.401 213 L HA 0.598 4.939 4.340 0.001 0.000 0.266 213 L C -1.356 175.396 176.870 -0.197 0.000 0.991 213 L CA -0.542 54.193 54.840 -0.175 0.000 0.818 213 L CB 2.173 43.806 42.059 -0.710 0.000 1.321 213 L HN 0.366 nan 8.230 nan 0.000 0.413 214 V N 5.843 125.667 119.914 -0.150 0.000 2.350 214 V HA 0.150 4.271 4.120 0.001 0.000 0.276 214 V C 1.188 177.133 176.094 -0.247 0.000 1.028 214 V CA -0.193 62.051 62.300 -0.094 0.000 0.860 214 V CB 1.099 32.943 31.823 0.035 0.000 0.990 214 V HN 1.020 nan 8.190 nan 0.000 0.453 215 M N 2.188 121.606 119.600 -0.304 0.000 2.229 215 M HA -0.083 4.397 4.480 0.001 0.000 0.264 215 M C 1.576 177.482 176.300 -0.655 0.000 1.063 215 M CA 1.971 56.887 55.300 -0.640 0.000 1.114 215 M CB -0.712 31.641 32.600 -0.413 0.000 1.387 215 M HN 0.629 nan 8.290 nan 0.000 0.420 216 H N 1.206 120.118 119.070 -0.264 0.000 2.423 216 H HA -0.051 4.506 4.556 0.001 0.000 0.297 216 H C 1.540 176.773 175.328 -0.159 0.000 1.075 216 H CA 1.943 57.894 56.048 -0.162 0.000 1.342 216 H CB -0.270 29.451 29.762 -0.068 0.000 1.395 216 H HN 0.499 nan 8.280 nan 0.000 0.530 217 D N 0.135 120.487 120.400 -0.080 0.000 2.183 217 D HA -0.050 4.590 4.640 0.001 0.000 0.203 217 D C 2.206 178.381 176.300 -0.208 0.000 0.969 217 D CA 1.082 55.005 54.000 -0.127 0.000 0.842 217 D CB -0.271 40.448 40.800 -0.135 0.000 0.957 217 D HN 0.423 nan 8.370 nan 0.000 0.484 218 A N 0.352 122.938 122.820 -0.389 0.000 1.969 218 A HA -0.097 4.224 4.320 0.001 0.000 0.218 218 A C 1.046 178.482 177.584 -0.247 0.000 1.169 218 A CA 0.830 52.582 52.037 -0.475 0.000 0.635 218 A CB -0.413 18.042 19.000 -0.908 0.000 0.810 218 A HN 0.132 nan 8.150 nan 0.000 0.445 219 F N -0.456 119.475 119.950 -0.032 0.000 2.772 219 F HA 0.442 4.969 4.527 0.001 0.000 0.302 219 F C 1.556 177.357 175.800 0.002 0.000 1.136 219 F CA -1.030 56.975 58.000 0.009 0.000 1.322 219 F CB -0.657 38.369 39.000 0.043 0.000 0.967 219 F HN 0.233 nan 8.300 nan 0.000 0.513 220 G N 0.942 109.793 108.800 0.086 0.000 2.321 220 G HA2 -0.333 3.628 3.960 0.001 0.000 0.287 220 G HA3 -0.333 3.628 3.960 0.001 0.000 0.287 220 G C 1.127 176.071 174.900 0.074 0.000 1.018 220 G CA 0.953 46.083 45.100 0.050 0.000 0.855 220 G HN 0.505 nan 8.290 nan 0.000 0.507 221 I N -0.214 120.410 120.570 0.091 0.000 2.339 221 I HA -0.005 4.165 4.170 0.001 0.000 0.245 221 I C 1.843 178.022 176.117 0.104 0.000 1.096 221 I CA 0.957 62.331 61.300 0.123 0.000 1.408 221 I CB -0.402 37.694 38.000 0.160 0.000 1.092 221 I HN 0.172 nan 8.210 nan 0.000 0.423 222 T N 1.928 116.535 114.554 0.089 0.000 2.934 222 T HA 0.210 4.561 4.350 0.001 0.000 0.306 222 T C 0.475 175.188 174.700 0.021 0.000 1.042 222 T CA 0.015 62.140 62.100 0.041 0.000 1.145 222 T CB 0.707 69.584 68.868 0.015 0.000 0.982 222 T HN 0.409 nan 8.240 nan 0.000 0.544 223 G N 0.879 109.687 108.800 0.015 0.000 2.599 223 G HA2 0.534 4.495 3.960 0.001 0.000 0.264 223 G HA3 0.534 4.495 3.960 0.001 0.000 0.264 223 G C 0.593 175.504 174.900 0.018 0.000 1.200 223 G CA 0.019 45.129 45.100 0.017 0.000 0.896 223 G HN 1.145 nan 8.290 nan 0.000 0.536 224 G N -0.521 108.302 108.800 0.038 0.000 2.698 224 G HA2 -0.156 3.805 3.960 0.001 0.000 0.233 224 G HA3 -0.156 3.805 3.960 0.001 0.000 0.233 224 G C -0.249 174.722 174.900 0.119 0.000 1.352 224 G CA -0.054 45.100 45.100 0.089 0.000 0.879 224 G HN 1.039 nan 8.290 nan 0.000 0.567 225 H N 0.141 119.183 119.070 -0.047 0.000 2.886 225 H HA 0.453 5.009 4.556 0.001 0.000 0.329 225 H C 1.421 176.697 175.328 -0.088 0.000 1.044 225 H CA 0.494 56.505 56.048 -0.060 0.000 1.456 225 H CB 0.214 29.943 29.762 -0.056 0.000 1.464 225 H HN 0.716 nan 8.280 nan 0.000 0.573 226 I N 1.490 122.031 120.570 -0.048 0.000 2.713 226 I HA 0.453 4.623 4.170 0.001 0.000 0.300 226 I C -2.041 173.967 176.117 -0.182 0.000 1.009 226 I CA -2.333 58.892 61.300 -0.125 0.000 1.305 226 I CB 0.512 38.418 38.000 -0.157 0.000 1.430 226 I HN 0.319 nan 8.210 nan 0.000 0.546 227 P HA 0.045 nan 4.420 nan 0.000 0.268 227 P C 0.277 177.298 177.300 -0.465 0.000 1.208 227 P CA -0.289 62.495 63.100 -0.525 0.000 0.777 227 P CB 0.600 31.597 31.700 -1.171 0.000 0.875 228 K N 1.720 121.968 120.400 -0.253 0.000 2.089 228 K HA -0.205 4.116 4.320 0.001 0.000 0.210 228 K C 1.577 178.207 176.600 0.051 0.000 1.048 228 K CA 1.808 58.061 56.287 -0.055 0.000 0.926 228 K CB -0.468 32.055 32.500 0.039 0.000 0.714 228 K HN 0.561 nan 8.250 nan 0.000 0.448 229 F N -0.664 119.348 119.950 0.105 0.000 2.661 229 F HA 0.338 4.866 4.527 0.001 0.000 0.298 229 F C 0.539 176.394 175.800 0.092 0.000 1.137 229 F CA -0.458 57.608 58.000 0.109 0.000 1.454 229 F CB -0.479 38.540 39.000 0.031 0.000 1.103 229 F HN -0.111 nan 8.300 nan 0.000 0.577 230 A N 1.192 123.886 122.820 -0.211 0.000 2.264 230 A HA 0.660 4.981 4.320 0.001 0.000 0.304 230 A C -0.351 177.151 177.584 -0.136 0.000 1.100 230 A CA -0.727 51.224 52.037 -0.142 0.000 0.839 230 A CB 0.766 19.573 19.000 -0.321 0.000 1.121 230 A HN 0.377 nan 8.150 nan 0.000 0.496 231 K N 0.773 121.013 120.400 -0.268 0.000 2.535 231 K HA 0.221 4.542 4.320 0.001 0.000 0.251 231 K C -1.335 174.956 176.600 -0.515 0.000 0.942 231 K CA -0.605 55.410 56.287 -0.454 0.000 0.798 231 K CB 1.171 33.163 32.500 -0.846 0.000 1.267 231 K HN 0.667 nan 8.250 nan 0.000 0.434 232 N N 4.835 123.317 118.700 -0.364 0.000 2.508 232 N HA 0.100 4.840 4.740 0.001 0.000 0.253 232 N C -0.057 175.315 175.510 -0.230 0.000 1.145 232 N CA -0.136 52.786 53.050 -0.215 0.000 0.973 232 N CB -0.102 38.318 38.487 -0.111 0.000 1.305 232 N HN 0.548 nan 8.380 nan 0.000 0.506 233 F N 1.704 121.624 119.950 -0.050 0.000 2.325 233 F HA -0.072 4.455 4.527 0.001 0.000 0.299 233 F C 1.844 177.690 175.800 0.077 0.000 1.090 233 F CA 0.207 58.211 58.000 0.007 0.000 1.392 233 F CB 0.082 39.084 39.000 0.003 0.000 1.053 233 F HN 0.419 nan 8.300 nan 0.000 0.521 234 L N 0.211 121.608 121.223 0.291 0.000 2.083 234 L HA 0.029 4.370 4.340 0.001 0.000 0.209 234 L C 1.823 178.752 176.870 0.099 0.000 1.083 234 L CA 1.271 56.225 54.840 0.190 0.000 0.752 234 L CB -1.102 41.085 42.059 0.213 0.000 0.899 234 L HN 0.174 nan 8.230 nan 0.000 0.433 235 A N -0.510 122.348 122.820 0.063 0.000 5.568 235 A HA -0.334 3.986 4.320 0.001 0.000 0.322 235 A C 0.837 178.437 177.584 0.027 0.000 1.802 235 A CA 1.688 53.739 52.037 0.024 0.000 0.727 235 A CB -1.549 17.462 19.000 0.018 0.000 1.362 235 A HN 0.477 nan 8.150 nan 0.000 0.396 236 E N 0.745 120.957 120.200 0.020 0.000 2.434 236 E HA 0.254 4.604 4.350 0.001 0.000 0.243 236 E C 1.212 177.824 176.600 0.021 0.000 1.250 236 E CA 0.692 57.103 56.400 0.018 0.000 1.568 236 E CB -0.465 29.241 29.700 0.010 0.000 1.435 236 E HN 0.826 nan 8.360 nan 0.000 0.432 237 T N -3.488 111.083 114.554 0.029 0.000 3.044 237 T HA 0.121 4.472 4.350 0.001 0.000 0.255 237 T C 1.578 176.286 174.700 0.014 0.000 1.073 237 T CA 0.508 62.624 62.100 0.027 0.000 1.125 237 T CB 0.051 68.945 68.868 0.043 0.000 0.908 237 T HN 0.280 nan 8.240 nan 0.000 0.480 238 G N 1.584 110.392 108.800 0.012 0.000 2.283 238 G HA2 -0.197 3.763 3.960 0.001 0.000 0.280 238 G HA3 -0.197 3.763 3.960 0.001 0.000 0.280 238 G C -0.286 174.604 174.900 -0.015 0.000 1.029 238 G CA 0.364 45.465 45.100 0.001 0.000 0.840 238 G HN 0.763 nan 8.290 nan 0.000 0.505 239 D N -0.989 119.397 120.400 -0.022 0.000 2.319 239 D HA 0.300 4.940 4.640 0.001 0.000 0.237 239 D C 1.382 177.634 176.300 -0.080 0.000 1.353 239 D CA -0.683 53.291 54.000 -0.044 0.000 0.992 239 D CB 0.278 41.065 40.800 -0.022 0.000 1.368 239 D HN 0.037 nan 8.370 nan 0.000 0.564 240 I N 2.018 122.492 120.570 -0.161 0.000 2.361 240 I HA -0.185 3.985 4.170 0.001 0.000 0.251 240 I C 2.295 178.264 176.117 -0.247 0.000 1.133 240 I CA 0.737 61.830 61.300 -0.345 0.000 1.413 240 I CB 0.153 37.872 38.000 -0.469 0.000 1.073 240 I HN 0.199 nan 8.210 nan 0.000 0.424 241 R N 0.595 121.019 120.500 -0.127 0.000 2.090 241 R HA -0.047 4.293 4.340 0.001 0.000 0.228 241 R C 2.447 178.742 176.300 -0.009 0.000 1.110 241 R CA 1.315 57.388 56.100 -0.044 0.000 0.973 241 R CB -0.367 29.908 30.300 -0.042 0.000 0.869 241 R HN 0.327 nan 8.270 nan 0.000 0.440 242 A N 1.104 123.916 122.820 -0.013 0.000 1.969 242 A HA -0.045 4.276 4.320 0.001 0.000 0.218 242 A C 2.318 179.926 177.584 0.039 0.000 1.169 242 A CA 1.454 53.498 52.037 0.011 0.000 0.635 242 A CB -0.510 18.498 19.000 0.013 0.000 0.810 242 A HN 0.375 nan 8.150 nan 0.000 0.445 243 A N -0.457 122.397 122.820 0.057 0.000 1.902 243 A HA -0.028 4.293 4.320 0.001 0.000 0.217 243 A C 2.218 179.869 177.584 0.112 0.000 1.181 243 A CA 1.822 53.953 52.037 0.156 0.000 0.623 243 A CB -0.902 18.233 19.000 0.224 0.000 0.818 243 A HN 0.367 nan 8.150 nan 0.000 0.443 244 V N -0.027 119.959 119.914 0.119 0.000 2.343 244 V HA -0.250 3.870 4.120 0.001 0.000 0.247 244 V C 2.628 178.726 176.094 0.006 0.000 1.051 244 V CA 2.178 64.550 62.300 0.120 0.000 1.036 244 V CB -0.770 31.174 31.823 0.202 0.000 0.654 244 V HN 0.519 nan 8.190 nan 0.000 0.451 245 R N -0.514 119.985 120.500 -0.002 0.000 2.120 245 R HA -0.198 4.143 4.340 0.001 0.000 0.234 245 R C 2.365 178.621 176.300 -0.074 0.000 1.123 245 R CA 1.571 57.651 56.100 -0.033 0.000 0.975 245 R CB -0.225 30.067 30.300 -0.012 0.000 0.866 245 R HN 0.607 nan 8.270 nan 0.000 0.446 246 Q N -0.203 119.551 119.800 -0.076 0.000 2.096 246 Q HA -0.181 4.160 4.340 0.001 0.000 0.197 246 Q C 1.859 177.702 176.000 -0.262 0.000 0.964 246 Q CA 1.052 56.810 55.803 -0.076 0.000 0.838 246 Q CB -0.125 28.651 28.738 0.063 0.000 0.906 246 Q HN 0.279 nan 8.270 nan 0.000 0.444 247 Y N 1.291 121.096 120.300 -0.825 0.000 2.069 247 Y HA -0.316 4.234 4.550 0.001 0.000 0.278 247 Y C 1.903 177.515 175.900 -0.480 0.000 1.175 247 Y CA 2.214 59.600 58.100 -1.190 0.000 1.134 247 Y CB -0.515 37.231 38.460 -1.189 0.000 0.965 247 Y HN 0.140 nan 8.280 nan 0.000 0.498 248 M N -0.220 119.069 119.600 -0.519 0.000 2.086 248 M HA -0.197 4.284 4.480 0.001 0.000 0.261 248 M C 2.494 178.623 176.300 -0.285 0.000 1.067 248 M CA 1.954 56.981 55.300 -0.455 0.000 1.116 248 M CB -0.641 31.806 32.600 -0.256 0.000 1.348 248 M HN 0.382 nan 8.290 nan 0.000 0.407 249 A N 0.094 122.804 122.820 -0.182 0.000 1.933 249 A HA -0.161 4.160 4.320 0.001 0.000 0.218 249 A C 1.927 179.471 177.584 -0.066 0.000 1.175 249 A CA 1.658 53.635 52.037 -0.100 0.000 0.628 249 A CB -0.596 18.374 19.000 -0.051 0.000 0.814 249 A HN 0.560 nan 8.150 nan 0.000 0.444 250 E N -0.633 119.540 120.200 -0.045 0.000 2.299 250 E HA 0.004 4.354 4.350 0.001 0.000 0.193 250 E C 1.799 178.448 176.600 0.082 0.000 0.998 250 E CA 0.590 57.038 56.400 0.080 0.000 0.851 250 E CB 0.022 29.867 29.700 0.243 0.000 0.795 250 E HN 0.405 nan 8.360 nan 0.000 0.492 251 V N 1.479 121.368 119.914 -0.043 0.000 2.379 251 V HA -0.232 3.889 4.120 0.001 0.000 0.245 251 V C 2.333 178.366 176.094 -0.102 0.000 1.044 251 V CA 1.951 64.206 62.300 -0.074 0.000 1.036 251 V CB -0.253 31.404 31.823 -0.276 0.000 0.664 251 V HN 0.259 nan 8.190 nan 0.000 0.453 252 E N 0.762 120.887 120.200 -0.125 0.000 2.106 252 E HA -0.182 4.169 4.350 0.001 0.000 0.192 252 E C 2.135 178.691 176.600 -0.073 0.000 0.984 252 E CA 1.493 57.822 56.400 -0.118 0.000 0.806 252 E CB -0.070 29.553 29.700 -0.129 0.000 0.750 252 E HN 0.704 nan 8.360 nan 0.000 0.458 253 S N -1.461 114.213 115.700 -0.044 0.000 2.548 253 S HA 0.223 4.694 4.470 0.001 0.000 0.215 253 S C 1.531 176.129 174.600 -0.004 0.000 0.976 253 S CA 0.380 58.569 58.200 -0.019 0.000 0.908 253 S CB 0.653 63.851 63.200 -0.003 0.000 0.781 253 S HN 0.505 nan 8.310 nan 0.000 0.519 254 G N 0.599 109.398 108.800 -0.002 0.000 2.157 254 G HA2 -0.293 3.668 3.960 0.001 0.000 0.248 254 G HA3 -0.293 3.668 3.960 0.001 0.000 0.248 254 G C 0.713 175.639 174.900 0.042 0.000 0.979 254 G CA 0.236 45.338 45.100 0.003 0.000 0.650 254 G HN 0.529 nan 8.290 nan 0.000 0.529 255 V N -0.819 119.144 119.914 0.082 0.000 2.407 255 V HA 0.051 4.172 4.120 0.001 0.000 0.248 255 V C 1.215 177.440 176.094 0.218 0.000 1.055 255 V CA 2.163 64.541 62.300 0.131 0.000 1.049 255 V CB -0.263 31.644 31.823 0.141 0.000 0.662 255 V HN 0.591 nan 8.190 nan 0.000 0.455 256 Y N 2.049 122.423 120.300 0.124 0.000 2.364 256 Y HA 0.542 5.092 4.550 0.001 0.000 0.340 256 Y C -2.528 173.431 175.900 0.097 0.000 0.975 256 Y CA -3.344 54.855 58.100 0.164 0.000 1.089 256 Y CB 1.932 40.571 38.460 0.298 0.000 1.192 256 Y HN -0.021 nan 8.280 nan 0.000 0.454 257 P HA 0.200 nan 4.420 nan 0.000 0.272 257 P C -0.193 177.045 177.300 -0.104 0.000 1.230 257 P CA 0.100 62.718 63.100 -0.803 0.000 0.788 257 P CB 1.239 32.549 31.700 -0.649 0.000 0.949 258 G N 1.055 109.966 108.800 0.185 0.000 2.543 258 G HA2 0.112 4.072 3.960 0.001 0.000 0.267 258 G HA3 0.112 4.072 3.960 0.001 0.000 0.267 258 G C 0.727 175.647 174.900 0.033 0.000 1.406 258 G CA -0.174 44.990 45.100 0.107 0.000 1.048 258 G HN 0.368 nan 8.290 nan 0.000 0.548 259 E N 0.141 120.346 120.200 0.008 0.000 2.107 259 E HA -0.103 4.248 4.350 0.001 0.000 0.191 259 E C 2.442 179.030 176.600 -0.020 0.000 0.982 259 E CA 0.970 57.388 56.400 0.029 0.000 0.809 259 E CB 0.002 29.733 29.700 0.051 0.000 0.756 259 E HN 0.712 nan 8.360 nan 0.000 0.459 260 E N 0.186 120.306 120.200 -0.133 0.000 2.358 260 E HA -0.155 4.196 4.350 0.001 0.000 0.195 260 E C 0.928 177.404 176.600 -0.208 0.000 1.010 260 E CA 0.833 57.123 56.400 -0.183 0.000 0.856 260 E CB -0.466 29.085 29.700 -0.247 0.000 0.795 260 E HN 0.464 nan 8.360 nan 0.000 0.504 261 H N 0.089 119.160 119.070 0.001 0.000 2.548 261 H HA 0.239 4.796 4.556 0.001 0.000 0.265 261 H C 0.253 175.576 175.328 -0.008 0.000 0.969 261 H CA 0.239 56.291 56.048 0.007 0.000 1.155 261 H CB 0.575 30.313 29.762 -0.039 0.000 1.394 261 H HN -0.029 nan 8.280 nan 0.000 0.570 262 S N -0.261 115.454 115.700 0.025 0.000 2.565 262 S HA 0.557 5.028 4.470 0.001 0.000 0.290 262 S C -0.309 174.223 174.600 -0.114 0.000 1.150 262 S CA -0.581 57.568 58.200 -0.086 0.000 1.058 262 S CB 0.757 63.852 63.200 -0.175 0.000 1.032 262 S HN 0.282 nan 8.310 nan 0.000 0.510 263 F N 1.788 121.626 119.950 -0.187 0.000 2.507 263 F HA 0.768 5.296 4.527 0.001 0.000 0.327 263 F C 0.194 175.814 175.800 -0.299 0.000 1.068 263 F CA -0.850 57.068 58.000 -0.137 0.000 0.965 263 F CB 0.784 39.754 39.000 -0.049 0.000 1.192 263 F HN 0.742 nan 8.300 nan 0.000 0.476 264 H N 0.000 119.072 119.070 0.004 0.000 2.539 264 H HA 0.000 4.557 4.556 0.001 0.000 0.296 264 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 264 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496