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 3g6d_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYELTQPPSV SVAPGQTARI ScSGDNIGGT FVSWYQQKPG QAPVLVIYDD DATA SEQUENCE NDRPSGIPER FSGSNSGNTA TLTISGTQAE DEADYYcGTW DMVTNNVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.216 63.200 0.026 0.000 0.593 2 Y N 3.239 123.505 120.300 -0.057 0.000 2.350 2 Y HA 0.546 5.215 4.550 0.198 0.000 0.340 2 Y C -0.933 174.938 175.900 -0.049 0.000 1.006 2 Y CA -0.217 57.844 58.100 -0.065 0.000 1.166 2 Y CB 0.710 39.108 38.460 -0.103 0.000 1.168 2 Y HN 0.525 nan 8.280 nan 0.000 0.502 3 E N 5.358 125.708 120.200 0.249 0.000 2.275 3 E HA 0.459 4.928 4.350 0.198 0.000 0.270 3 E C -1.829 174.881 176.600 0.184 0.000 0.882 3 E CA -0.789 55.726 56.400 0.192 0.000 0.758 3 E CB 1.792 31.550 29.700 0.097 0.000 1.195 3 E HN 0.527 nan 8.360 nan 0.000 0.419 4 L N 1.968 123.296 121.223 0.176 0.000 2.312 4 L HA 0.675 5.134 4.340 0.198 0.000 0.281 4 L C 0.065 177.003 176.870 0.115 0.000 1.070 4 L CA -0.706 54.219 54.840 0.142 0.000 0.805 4 L CB 1.415 43.535 42.059 0.101 0.000 1.174 4 L HN 0.764 nan 8.230 nan 0.000 0.434 5 T N -0.279 114.335 114.554 0.099 0.000 2.861 5 T HA 0.651 5.120 4.350 0.198 0.000 0.287 5 T C -0.598 174.167 174.700 0.109 0.000 1.003 5 T CA -0.907 61.251 62.100 0.096 0.000 0.977 5 T CB 1.797 70.708 68.868 0.072 0.000 0.996 5 T HN 0.603 nan 8.240 nan 0.000 0.448 6 Q N 2.014 121.882 119.800 0.115 0.000 2.377 6 Q HA 0.557 5.016 4.340 0.198 0.000 0.271 6 Q C -2.607 173.450 176.000 0.096 0.000 1.077 6 Q CA -2.392 53.490 55.803 0.132 0.000 0.820 6 Q CB 2.228 31.066 28.738 0.167 0.000 1.347 6 Q HN 0.552 nan 8.270 nan 0.000 0.444 7 P HA 0.113 nan 4.420 nan 0.000 0.271 7 P C -2.411 174.925 177.300 0.059 0.000 1.216 7 P CA -1.349 61.789 63.100 0.063 0.000 0.771 7 P CB 0.699 32.431 31.700 0.054 0.000 0.864 8 P HA 0.028 nan 4.420 nan 0.000 0.249 8 P C -0.377 176.949 177.300 0.042 0.000 1.229 8 P CA 0.490 63.614 63.100 0.041 0.000 0.788 8 P CB 0.111 31.835 31.700 0.041 0.000 1.072 9 S N -2.111 113.616 115.700 0.045 0.000 2.542 9 S HA 0.604 5.193 4.470 0.198 0.000 0.276 9 S C -1.186 173.437 174.600 0.038 0.000 1.148 9 S CA -0.739 57.489 58.200 0.047 0.000 0.886 9 S CB 1.670 64.897 63.200 0.045 0.000 1.109 9 S HN -0.211 nan 8.310 nan 0.000 0.458 10 V N 1.809 121.745 119.914 0.037 0.000 2.777 10 V HA 0.712 4.951 4.120 0.198 0.000 0.306 10 V C -0.797 175.308 176.094 0.018 0.000 1.112 10 V CA -0.600 61.710 62.300 0.016 0.000 0.917 10 V CB 2.413 34.230 31.823 -0.010 0.000 1.018 10 V HN 1.104 nan 8.190 nan 0.000 0.426 11 S N 3.401 119.108 115.700 0.012 0.000 2.482 11 S HA 0.904 5.493 4.470 0.198 0.000 0.303 11 S C -0.531 174.067 174.600 -0.004 0.000 1.091 11 S CA -0.831 57.378 58.200 0.016 0.000 1.057 11 S CB 1.932 65.148 63.200 0.027 0.000 1.031 11 S HN 1.043 nan 8.310 nan 0.000 0.485 12 V N -0.941 118.967 119.914 -0.009 0.000 2.925 12 V HA 0.971 5.210 4.120 0.198 0.000 0.311 12 V C 0.093 176.177 176.094 -0.016 0.000 1.104 12 V CA -1.443 60.842 62.300 -0.024 0.000 0.954 12 V CB 1.013 32.805 31.823 -0.051 0.000 1.022 12 V HN 1.098 nan 8.190 nan 0.000 0.427 13 A N 4.013 126.823 122.820 -0.017 0.000 2.445 13 A HA 0.718 5.157 4.320 0.198 0.000 0.242 13 A C -2.321 175.246 177.584 -0.027 0.000 1.075 13 A CA -1.057 50.970 52.037 -0.016 0.000 0.777 13 A CB -0.474 18.518 19.000 -0.014 0.000 1.013 13 A HN 0.815 nan 8.150 nan 0.000 0.493 14 P HA 0.366 nan 4.420 nan 0.000 0.271 14 P C 1.105 178.382 177.300 -0.039 0.000 1.218 14 P CA 1.275 64.355 63.100 -0.034 0.000 0.780 14 P CB 0.991 32.673 31.700 -0.029 0.000 0.901 15 G N 0.610 109.380 108.800 -0.050 0.000 2.640 15 G HA2 -0.273 3.806 3.960 0.198 0.000 0.226 15 G HA3 -0.273 3.806 3.960 0.198 0.000 0.226 15 G C 0.365 175.228 174.900 -0.061 0.000 1.222 15 G CA -0.011 45.058 45.100 -0.053 0.000 0.729 15 G HN 0.750 nan 8.290 nan 0.000 0.516 16 Q N 2.205 121.972 119.800 -0.055 0.000 2.364 16 Q HA 0.398 4.857 4.340 0.198 0.000 0.267 16 Q C 0.460 176.413 176.000 -0.079 0.000 0.999 16 Q CA 0.966 56.735 55.803 -0.058 0.000 0.886 16 Q CB 0.518 29.230 28.738 -0.044 0.000 1.243 16 Q HN 0.415 nan 8.270 nan 0.000 0.415 17 T N 1.522 116.025 114.554 -0.086 0.000 2.898 17 T HA 0.503 4.972 4.350 0.198 0.000 0.301 17 T C -0.813 173.814 174.700 -0.121 0.000 1.049 17 T CA 0.110 62.141 62.100 -0.114 0.000 1.095 17 T CB 0.270 69.074 68.868 -0.107 0.000 0.976 17 T HN 0.610 nan 8.240 nan 0.000 0.539 18 A N 4.503 127.224 122.820 -0.164 0.000 2.355 18 A HA 0.775 5.215 4.320 0.198 0.000 0.317 18 A C -0.448 177.017 177.584 -0.199 0.000 1.094 18 A CA -0.871 51.063 52.037 -0.172 0.000 0.764 18 A CB 1.126 20.005 19.000 -0.202 0.000 1.230 18 A HN 0.874 nan 8.150 nan 0.000 0.448 19 R N 1.674 122.076 120.500 -0.164 0.000 2.476 19 R HA 0.571 5.030 4.340 0.198 0.000 0.305 19 R C -1.552 174.652 176.300 -0.160 0.000 0.965 19 R CA -0.310 55.690 56.100 -0.167 0.000 0.867 19 R CB 1.872 32.108 30.300 -0.107 0.000 1.176 19 R HN 0.666 nan 8.270 nan 0.000 0.447 20 I N 2.202 122.630 120.570 -0.238 0.000 2.389 20 I HA 0.205 4.494 4.170 0.198 0.000 0.288 20 I C 0.157 176.239 176.117 -0.058 0.000 0.999 20 I CA -0.511 60.681 61.300 -0.181 0.000 1.129 20 I CB 2.081 39.896 38.000 -0.307 0.000 1.288 20 I HN 0.590 nan 8.210 nan 0.000 0.444 21 S N 5.154 120.923 115.700 0.115 0.000 2.525 21 S HA 0.570 5.159 4.470 0.198 0.000 0.290 21 S C -0.656 174.155 174.600 0.350 0.000 1.152 21 S CA -0.670 57.660 58.200 0.216 0.000 1.072 21 S CB 1.737 65.009 63.200 0.120 0.000 1.027 21 S HN 0.730 nan 8.310 nan 0.000 0.500 22 c N 3.220 122.042 118.600 0.370 0.000 2.364 22 c HA 0.797 5.486 4.570 0.198 0.000 0.324 22 c C -0.170 174.009 174.090 0.149 0.000 1.234 22 c CA -0.141 56.330 56.329 0.236 0.000 1.417 22 c CB 0.352 42.914 42.510 0.087 0.000 2.101 22 c HN 0.975 nan 8.230 nan 0.000 0.466 23 S N 2.830 118.598 115.700 0.113 0.000 2.568 23 S HA 1.010 5.599 4.470 0.198 0.000 0.302 23 S C -0.117 174.529 174.600 0.077 0.000 1.082 23 S CA -0.161 58.090 58.200 0.085 0.000 1.009 23 S CB 1.809 65.048 63.200 0.065 0.000 1.069 23 S HN 1.434 nan 8.310 nan 0.000 0.500 24 G N 0.936 109.769 108.800 0.055 0.000 2.442 24 G HA2 0.279 4.358 3.960 0.198 0.000 0.296 24 G HA3 0.279 4.358 3.960 0.198 0.000 0.296 24 G C -1.975 172.889 174.900 -0.060 0.000 1.564 24 G CA -0.806 44.299 45.100 0.009 0.000 0.828 24 G HN 0.577 nan 8.290 nan 0.000 0.571 25 D N 0.811 121.065 120.400 -0.244 0.000 2.434 25 D HA 0.105 4.864 4.640 0.198 0.000 0.252 25 D C 0.880 177.107 176.300 -0.121 0.000 1.185 25 D CA 0.625 54.500 54.000 -0.207 0.000 0.886 25 D CB 0.385 41.012 40.800 -0.287 0.000 1.148 25 D HN 0.556 nan 8.370 nan 0.000 0.483 26 N N 3.687 122.369 118.700 -0.031 0.000 2.738 26 N HA -0.249 4.610 4.740 0.198 0.000 0.249 26 N C 0.647 176.205 175.510 0.079 0.000 1.047 26 N CA 0.352 53.412 53.050 0.016 0.000 0.707 26 N CB -1.601 36.890 38.487 0.006 0.000 0.937 26 N HN 0.668 nan 8.380 nan 0.000 0.545 27 I N -1.012 119.610 120.570 0.087 0.000 2.439 27 I HA -0.014 4.275 4.170 0.198 0.000 0.251 27 I C 2.060 178.182 176.117 0.009 0.000 1.139 27 I CA 1.312 62.668 61.300 0.093 0.000 1.438 27 I CB -0.299 37.760 38.000 0.098 0.000 1.085 27 I HN 0.424 nan 8.210 nan 0.000 0.427 28 G N 0.019 108.821 108.800 0.002 0.000 2.498 28 G HA2 -0.209 3.870 3.960 0.198 0.000 0.219 28 G HA3 -0.209 3.870 3.960 0.198 0.000 0.219 28 G C 1.510 176.360 174.900 -0.083 0.000 1.119 28 G CA 0.601 45.686 45.100 -0.025 0.000 0.766 28 G HN 0.537 nan 8.290 nan 0.000 0.552 29 G N -0.391 108.360 108.800 -0.081 0.000 2.744 29 G HA2 0.274 4.353 3.960 0.198 0.000 0.211 29 G HA3 0.274 4.353 3.960 0.198 0.000 0.211 29 G C 0.905 175.652 174.900 -0.255 0.000 1.143 29 G CA 1.334 46.357 45.100 -0.128 0.000 0.788 29 G HN 0.725 nan 8.290 nan 0.000 0.534 30 T N -2.656 111.723 114.554 -0.292 0.000 2.773 30 T HA 0.689 5.158 4.350 0.198 0.000 0.278 30 T C -0.863 173.524 174.700 -0.521 0.000 1.011 30 T CA -1.030 60.805 62.100 -0.442 0.000 1.014 30 T CB 1.609 70.336 68.868 -0.235 0.000 1.293 30 T HN -0.126 nan 8.240 nan 0.000 0.554 31 F N 0.432 120.402 119.950 0.032 0.000 2.420 31 F HA 0.643 5.289 4.527 0.198 0.000 0.342 31 F C -0.006 175.792 175.800 -0.004 0.000 1.113 31 F CA -1.063 56.955 58.000 0.029 0.000 1.059 31 F CB 1.580 40.613 39.000 0.054 0.000 1.128 31 F HN 0.296 nan 8.300 nan 0.000 0.475 32 V N 2.746 122.747 119.914 0.145 0.000 2.398 32 V HA 0.457 4.696 4.120 0.198 0.000 0.286 32 V C -0.296 175.786 176.094 -0.020 0.000 1.026 32 V CA -0.586 61.708 62.300 -0.011 0.000 0.868 32 V CB 1.580 33.369 31.823 -0.057 0.000 0.982 32 V HN 0.844 nan 8.190 nan 0.000 0.443 33 S N 3.439 119.062 115.700 -0.129 0.000 2.549 33 S HA 0.652 5.241 4.470 0.198 0.000 0.297 33 S C -1.240 173.098 174.600 -0.437 0.000 1.115 33 S CA -0.584 57.500 58.200 -0.193 0.000 1.059 33 S CB 1.268 64.330 63.200 -0.229 0.000 1.046 33 S HN 0.652 nan 8.310 nan 0.000 0.506 34 W N 1.571 122.717 121.300 -0.257 0.000 2.600 34 W HA 0.555 5.334 4.660 0.198 0.000 0.325 34 W C -1.295 175.084 176.519 -0.234 0.000 1.034 34 W CA -0.578 56.703 57.345 -0.107 0.000 1.226 34 W CB 0.885 30.388 29.460 0.071 0.000 1.379 34 W HN 0.587 nan 8.180 nan 0.000 0.466 35 Y N 1.516 122.100 120.300 0.473 0.000 2.409 35 Y HA 0.391 5.060 4.550 0.198 0.000 0.339 35 Y C 0.151 176.208 175.900 0.263 0.000 1.033 35 Y CA -1.304 56.972 58.100 0.294 0.000 1.094 35 Y CB 1.674 40.243 38.460 0.182 0.000 1.210 35 Y HN 0.275 nan 8.280 nan 0.000 0.456 36 Q N 3.102 123.017 119.800 0.191 0.000 2.307 36 Q HA 0.328 4.787 4.340 0.198 0.000 0.262 36 Q C -1.421 174.526 176.000 -0.088 0.000 0.961 36 Q CA -0.770 54.923 55.803 -0.182 0.000 0.882 36 Q CB 1.588 30.163 28.738 -0.270 0.000 1.264 36 Q HN 0.811 nan 8.270 nan 0.000 0.446 37 Q N 3.846 123.578 119.800 -0.113 0.000 2.290 37 Q HA 0.348 4.807 4.340 0.198 0.000 0.269 37 Q C -1.502 174.457 176.000 -0.067 0.000 1.016 37 Q CA -0.506 55.276 55.803 -0.036 0.000 0.754 37 Q CB 1.518 30.294 28.738 0.063 0.000 1.247 37 Q HN 0.495 nan 8.270 nan 0.000 0.451 38 K N 3.835 124.197 120.400 -0.063 0.000 2.110 38 K HA 0.428 4.867 4.320 0.198 0.000 0.263 38 K C -2.431 174.151 176.600 -0.030 0.000 0.975 38 K CA -1.989 54.268 56.287 -0.050 0.000 0.895 38 K CB 1.021 33.492 32.500 -0.048 0.000 1.060 38 K HN 0.430 nan 8.250 nan 0.000 0.448 39 P HA -0.182 nan 4.420 nan 0.000 0.255 39 P C 0.473 177.760 177.300 -0.021 0.000 1.141 39 P CA 1.377 64.467 63.100 -0.017 0.000 0.767 39 P CB -0.030 31.650 31.700 -0.032 0.000 0.726 40 G N 1.980 110.771 108.800 -0.014 0.000 2.155 40 G HA2 -0.266 3.813 3.960 0.198 0.000 0.257 40 G HA3 -0.266 3.813 3.960 0.198 0.000 0.257 40 G C 0.021 174.905 174.900 -0.026 0.000 0.983 40 G CA -0.122 44.967 45.100 -0.018 0.000 0.676 40 G HN 0.589 nan 8.290 nan 0.000 0.528 41 Q N -0.608 119.173 119.800 -0.032 0.000 2.351 41 Q HA 0.732 5.191 4.340 0.198 0.000 0.273 41 Q C 0.352 176.321 176.000 -0.051 0.000 1.077 41 Q CA -0.363 55.417 55.803 -0.038 0.000 0.843 41 Q CB 2.002 30.718 28.738 -0.037 0.000 1.367 41 Q HN 0.651 nan 8.270 nan 0.000 0.449 42 A N 1.790 124.574 122.820 -0.059 0.000 2.366 42 A HA 0.486 4.925 4.320 0.198 0.000 0.249 42 A C -2.259 175.277 177.584 -0.080 0.000 1.084 42 A CA -0.999 50.988 52.037 -0.083 0.000 0.794 42 A CB -0.409 18.544 19.000 -0.079 0.000 1.034 42 A HN 0.363 nan 8.150 nan 0.000 0.491 43 P HA 0.379 nan 4.420 nan 0.000 0.275 43 P C -0.912 176.385 177.300 -0.006 0.000 1.227 43 P CA -0.175 62.880 63.100 -0.075 0.000 0.781 43 P CB 0.908 32.492 31.700 -0.194 0.000 0.906 44 V N 3.942 123.885 119.914 0.049 0.000 2.547 44 V HA 0.274 4.513 4.120 0.198 0.000 0.299 44 V C 0.362 176.559 176.094 0.173 0.000 1.040 44 V CA -0.880 61.462 62.300 0.070 0.000 0.913 44 V CB 1.584 33.410 31.823 0.005 0.000 0.992 44 V HN 0.426 nan 8.190 nan 0.000 0.449 45 L N 5.172 126.504 121.223 0.182 0.000 2.380 45 L HA 0.380 4.839 4.340 0.198 0.000 0.273 45 L C 0.810 177.700 176.870 0.033 0.000 1.138 45 L CA 0.590 55.513 54.840 0.138 0.000 0.832 45 L CB 1.503 43.623 42.059 0.102 0.000 1.124 45 L HN 0.619 nan 8.230 nan 0.000 0.454 46 V N 2.516 122.442 119.914 0.019 0.000 3.473 46 V HA 0.476 4.715 4.120 0.198 0.000 0.253 46 V C 0.355 176.495 176.094 0.077 0.000 1.340 46 V CA -0.029 62.245 62.300 -0.044 0.000 1.103 46 V CB 0.519 32.187 31.823 -0.258 0.000 0.881 46 V HN 0.526 nan 8.190 nan 0.000 0.451 47 I N 1.715 122.383 120.570 0.163 0.000 2.722 47 I HA 0.647 4.936 4.170 0.198 0.000 0.295 47 I C -0.996 175.268 176.117 0.245 0.000 1.161 47 I CA -0.763 60.671 61.300 0.224 0.000 1.032 47 I CB 2.094 40.277 38.000 0.304 0.000 1.244 47 I HN 0.495 nan 8.210 nan 0.000 0.421 48 Y N 1.466 121.789 120.300 0.038 0.000 2.644 48 Y HA 0.579 5.248 4.550 0.198 0.000 0.338 48 Y C -0.361 175.566 175.900 0.046 0.000 1.119 48 Y CA -1.710 56.396 58.100 0.010 0.000 1.060 48 Y CB 0.585 39.033 38.460 -0.020 0.000 1.294 48 Y HN 0.547 nan 8.280 nan 0.000 0.472 49 D N 2.021 122.455 120.400 0.057 0.000 2.689 49 D HA -0.201 4.558 4.640 0.198 0.000 0.237 49 D C 0.070 176.409 176.300 0.065 0.000 1.148 49 D CA 1.764 55.758 54.000 -0.010 0.000 0.656 49 D CB -0.964 39.702 40.800 -0.223 0.000 1.050 49 D HN 0.811 nan 8.370 nan 0.000 0.426 50 D N -1.489 119.000 120.400 0.150 0.000 3.475 50 D HA -0.288 4.471 4.640 0.198 0.000 0.191 50 D C 1.084 177.458 176.300 0.123 0.000 1.523 50 D CA 2.404 56.498 54.000 0.157 0.000 2.228 50 D CB -1.205 39.690 40.800 0.159 0.000 1.310 50 D HN 0.612 nan 8.370 nan 0.000 0.413 51 N N 0.010 118.721 118.700 0.019 0.000 2.011 51 N HA 0.051 4.910 4.740 0.198 0.000 0.228 51 N C -0.783 174.669 175.510 -0.096 0.000 1.378 51 N CA -0.022 53.025 53.050 -0.005 0.000 0.852 51 N CB 0.218 38.710 38.487 0.008 0.000 1.111 51 N HN 0.022 nan 8.380 nan 0.000 0.497 52 D N 1.637 121.868 120.400 -0.282 0.000 2.389 52 D HA 0.091 4.850 4.640 0.198 0.000 0.247 52 D C -0.001 176.121 176.300 -0.296 0.000 1.128 52 D CA 0.139 53.862 54.000 -0.460 0.000 0.884 52 D CB 1.496 41.649 40.800 -1.079 0.000 1.194 52 D HN 0.261 nan 8.370 nan 0.000 0.441 53 R N 2.961 123.428 120.500 -0.055 0.000 2.343 53 R HA 0.398 4.857 4.340 0.198 0.000 0.320 53 R C -2.572 173.862 176.300 0.223 0.000 0.956 53 R CA -1.519 54.648 56.100 0.111 0.000 0.836 53 R CB 1.252 31.605 30.300 0.088 0.000 1.151 53 R HN 0.184 nan 8.270 nan 0.000 0.450 54 P HA 0.021 nan 4.420 nan 0.000 0.272 54 P C -0.690 176.673 177.300 0.105 0.000 1.230 54 P CA -0.276 62.954 63.100 0.217 0.000 0.788 54 P CB 0.839 32.592 31.700 0.089 0.000 0.949 55 S N -0.166 115.578 115.700 0.073 0.000 2.573 55 S HA 0.282 4.871 4.470 0.198 0.000 0.297 55 S C 1.311 175.930 174.600 0.031 0.000 1.280 55 S CA 0.419 58.646 58.200 0.045 0.000 1.061 55 S CB -0.473 62.745 63.200 0.030 0.000 0.812 55 S HN 1.032 nan 8.310 nan 0.000 0.500 56 G N 2.186 111.004 108.800 0.031 0.000 2.604 56 G HA2 -0.218 3.861 3.960 0.198 0.000 0.205 56 G HA3 -0.218 3.861 3.960 0.198 0.000 0.205 56 G C -0.008 174.910 174.900 0.029 0.000 1.186 56 G CA -0.196 44.917 45.100 0.022 0.000 0.753 56 G HN 0.760 nan 8.290 nan 0.000 0.526 57 I N 4.040 124.625 120.570 0.025 0.000 2.517 57 I HA 0.307 4.596 4.170 0.198 0.000 0.285 57 I C -1.688 174.493 176.117 0.107 0.000 1.106 57 I CA -2.637 58.673 61.300 0.016 0.000 1.402 57 I CB -0.139 37.827 38.000 -0.058 0.000 1.399 57 I HN 0.020 nan 8.210 nan 0.000 0.535 58 P HA 0.034 nan 4.420 nan 0.000 0.269 58 P C 0.660 178.093 177.300 0.223 0.000 1.211 58 P CA -0.063 63.155 63.100 0.197 0.000 0.781 58 P CB 0.538 32.380 31.700 0.236 0.000 0.877 59 E N 1.475 121.749 120.200 0.123 0.000 2.409 59 E HA -0.176 4.293 4.350 0.198 0.000 0.198 59 E C 1.586 178.221 176.600 0.058 0.000 1.024 59 E CA 0.465 56.917 56.400 0.087 0.000 0.861 59 E CB -0.194 29.533 29.700 0.044 0.000 0.788 59 E HN 0.504 nan 8.360 nan 0.000 0.521 60 R N 0.495 121.008 120.500 0.022 0.000 2.280 60 R HA 0.002 4.461 4.340 0.198 0.000 0.207 60 R C 0.198 176.344 176.300 -0.257 0.000 1.043 60 R CA 0.325 56.345 56.100 -0.133 0.000 1.006 60 R CB -0.278 29.896 30.300 -0.211 0.000 0.885 60 R HN -0.070 nan 8.270 nan 0.000 0.467 61 F N 1.990 121.918 119.950 -0.037 0.000 2.396 61 F HA 0.294 4.940 4.527 0.198 0.000 0.343 61 F C 0.493 176.258 175.800 -0.060 0.000 1.104 61 F CA 0.024 57.990 58.000 -0.057 0.000 1.161 61 F CB 1.613 40.605 39.000 -0.013 0.000 1.146 61 F HN 0.125 nan 8.300 nan 0.000 0.522 62 S N 1.351 117.093 115.700 0.070 0.000 2.552 62 S HA 0.874 5.463 4.470 0.198 0.000 0.272 62 S C -0.920 173.651 174.600 -0.047 0.000 1.150 62 S CA -0.775 57.433 58.200 0.014 0.000 0.849 62 S CB 1.579 64.764 63.200 -0.023 0.000 1.113 62 S HN 1.042 nan 8.310 nan 0.000 0.458 63 G N 0.461 109.260 108.800 -0.002 0.000 2.719 63 G HA2 0.687 4.766 3.960 0.198 0.000 0.298 63 G HA3 0.687 4.766 3.960 0.198 0.000 0.298 63 G C -0.804 174.145 174.900 0.082 0.000 1.411 63 G CA -0.194 44.919 45.100 0.021 0.000 0.991 63 G HN 1.522 nan 8.290 nan 0.000 0.509 64 S N 0.000 115.759 115.700 0.097 0.000 2.677 64 S HA 0.749 5.338 4.470 0.198 0.000 0.304 64 S C -0.662 174.026 174.600 0.147 0.000 1.108 64 S CA -0.956 57.304 58.200 0.099 0.000 0.944 64 S CB 2.323 65.556 63.200 0.056 0.000 1.127 64 S HN 0.739 nan 8.310 nan 0.000 0.511 65 N N -0.166 118.601 118.700 0.112 0.000 2.454 65 N HA 0.451 5.310 4.740 0.198 0.000 0.291 65 N C -2.049 173.498 175.510 0.061 0.000 1.079 65 N CA -0.153 52.958 53.050 0.102 0.000 0.893 65 N CB 1.739 40.284 38.487 0.097 0.000 1.512 65 N HN 0.618 nan 8.380 nan 0.000 0.497 66 S N 2.491 118.224 115.700 0.054 0.000 2.750 66 S HA 0.509 5.098 4.470 0.198 0.000 0.276 66 S C 0.807 175.424 174.600 0.028 0.000 1.165 66 S CA 0.487 58.708 58.200 0.035 0.000 1.047 66 S CB 0.563 63.784 63.200 0.035 0.000 1.056 66 S HN 1.015 nan 8.310 nan 0.000 0.481 67 G N 5.467 114.276 108.800 0.015 0.000 4.637 67 G HA2 -0.372 3.707 3.960 0.198 0.000 0.359 67 G HA3 -0.372 3.707 3.960 0.198 0.000 0.359 67 G C 0.763 175.672 174.900 0.015 0.000 1.577 67 G CA 1.152 46.257 45.100 0.009 0.000 1.463 67 G HN 0.672 nan 8.290 nan 0.000 0.849 68 N N 0.594 119.307 118.700 0.022 0.000 2.145 68 N HA 0.220 5.079 4.740 0.198 0.000 0.219 68 N C -0.252 175.286 175.510 0.045 0.000 1.266 68 N CA 0.999 54.063 53.050 0.024 0.000 0.902 68 N CB 1.155 39.647 38.487 0.007 0.000 1.078 68 N HN 0.506 nan 8.380 nan 0.000 0.513 69 T N 0.303 114.892 114.554 0.058 0.000 2.886 69 T HA 0.701 5.170 4.350 0.198 0.000 0.292 69 T C -0.739 174.031 174.700 0.117 0.000 1.012 69 T CA -0.608 61.545 62.100 0.088 0.000 0.982 69 T CB 2.582 71.499 68.868 0.080 0.000 1.018 69 T HN 0.069 nan 8.240 nan 0.000 0.451 70 A N 2.144 125.070 122.820 0.177 0.000 2.324 70 A HA 0.810 5.249 4.320 0.198 0.000 0.330 70 A C -0.154 177.665 177.584 0.392 0.000 1.165 70 A CA -0.676 51.524 52.037 0.272 0.000 0.813 70 A CB 0.789 19.957 19.000 0.280 0.000 1.197 70 A HN 0.720 nan 8.150 nan 0.000 0.484 71 T N 2.495 117.231 114.554 0.304 0.000 2.881 71 T HA 0.419 4.888 4.350 0.198 0.000 0.291 71 T C -0.827 173.784 174.700 -0.148 0.000 0.990 71 T CA -0.274 61.890 62.100 0.108 0.000 0.976 71 T CB 1.015 69.896 68.868 0.022 0.000 0.970 71 T HN 0.623 nan 8.240 nan 0.000 0.438 72 L N 4.227 125.032 121.223 -0.697 0.000 2.283 72 L HA 0.520 4.979 4.340 0.198 0.000 0.287 72 L C -0.181 176.373 176.870 -0.526 0.000 1.073 72 L CA 0.364 54.631 54.840 -0.955 0.000 0.822 72 L CB 0.251 41.188 42.059 -1.871 0.000 1.186 72 L HN 0.590 nan 8.230 nan 0.000 0.436 73 T N 6.735 121.091 114.554 -0.329 0.000 2.795 73 T HA 0.569 5.038 4.350 0.198 0.000 0.282 73 T C 0.013 174.537 174.700 -0.294 0.000 0.980 73 T CA -0.003 61.941 62.100 -0.261 0.000 1.012 73 T CB 0.721 69.488 68.868 -0.169 0.000 0.936 73 T HN 0.449 nan 8.240 nan 0.000 0.457 74 I N 3.398 123.754 120.570 -0.356 0.000 2.428 74 I HA 0.244 4.533 4.170 0.198 0.000 0.279 74 I C 0.564 176.481 176.117 -0.333 0.000 1.040 74 I CA -0.633 60.376 61.300 -0.486 0.000 1.171 74 I CB 0.997 38.602 38.000 -0.658 0.000 1.312 74 I HN 0.609 nan 8.210 nan 0.000 0.470 75 S N 3.528 119.067 115.700 -0.269 0.000 2.584 75 S HA 0.618 5.207 4.470 0.198 0.000 0.273 75 S C 0.980 175.469 174.600 -0.185 0.000 1.311 75 S CA -0.026 58.063 58.200 -0.185 0.000 1.034 75 S CB 1.473 64.594 63.200 -0.131 0.000 0.939 75 S HN 1.124 nan 8.310 nan 0.000 0.513 76 G N 2.075 110.793 108.800 -0.137 0.000 2.256 76 G HA2 -0.222 3.857 3.960 0.198 0.000 0.272 76 G HA3 -0.222 3.857 3.960 0.198 0.000 0.272 76 G C 0.014 174.837 174.900 -0.130 0.000 1.076 76 G CA -0.155 44.877 45.100 -0.112 0.000 0.882 76 G HN 1.095 nan 8.290 nan 0.000 0.497 77 T N 0.214 114.683 114.554 -0.142 0.000 2.831 77 T HA 0.322 4.791 4.350 0.198 0.000 0.291 77 T C 0.436 175.084 174.700 -0.087 0.000 0.981 77 T CA 0.794 62.808 62.100 -0.143 0.000 1.174 77 T CB 1.303 70.093 68.868 -0.130 0.000 0.929 77 T HN 0.646 nan 8.240 nan 0.000 0.532 78 Q N 1.099 120.857 119.800 -0.070 0.000 2.297 78 Q HA 0.643 5.102 4.340 0.198 0.000 0.268 78 Q C 1.289 177.287 176.000 -0.005 0.000 1.045 78 Q CA -0.617 55.168 55.803 -0.030 0.000 0.861 78 Q CB 1.199 29.929 28.738 -0.014 0.000 1.344 78 Q HN 0.667 nan 8.270 nan 0.000 0.452 79 A N 1.825 124.640 122.820 -0.008 0.000 1.884 79 A HA -0.275 4.164 4.320 0.198 0.000 0.219 79 A C 1.558 179.152 177.584 0.017 0.000 1.197 79 A CA 2.284 54.316 52.037 -0.008 0.000 0.637 79 A CB -0.884 18.099 19.000 -0.029 0.000 0.827 79 A HN 0.907 nan 8.150 nan 0.000 0.450 80 E N -0.582 119.635 120.200 0.030 0.000 2.472 80 E HA -0.184 4.285 4.350 0.198 0.000 0.200 80 E C 0.113 176.779 176.600 0.110 0.000 1.046 80 E CA 1.198 57.628 56.400 0.051 0.000 0.871 80 E CB -0.354 29.375 29.700 0.048 0.000 0.806 80 E HN 0.545 nan 8.360 nan 0.000 0.533 81 D N 1.330 121.815 120.400 0.141 0.000 2.349 81 D HA -0.002 4.757 4.640 0.198 0.000 0.215 81 D C 0.025 176.501 176.300 0.293 0.000 1.016 81 D CA 0.219 54.379 54.000 0.267 0.000 0.870 81 D CB -0.060 40.853 40.800 0.189 0.000 0.917 81 D HN 0.335 nan 8.370 nan 0.000 0.524 82 E N 0.410 120.709 120.200 0.166 0.000 2.465 82 E HA 0.266 4.735 4.350 0.198 0.000 0.260 82 E C -0.343 176.343 176.600 0.143 0.000 0.980 82 E CA -0.094 56.396 56.400 0.151 0.000 0.927 82 E CB 0.383 30.127 29.700 0.074 0.000 0.934 82 E HN 0.159 nan 8.360 nan 0.000 0.459 83 A N 4.264 127.185 122.820 0.169 0.000 2.361 83 A HA 0.223 4.663 4.320 0.198 0.000 0.297 83 A C -1.712 175.892 177.584 0.034 0.000 1.036 83 A CA -0.914 51.130 52.037 0.012 0.000 0.589 83 A CB 0.824 19.687 19.000 -0.228 0.000 1.418 83 A HN 0.579 nan 8.150 nan 0.000 0.539 84 D N 0.300 120.655 120.400 -0.076 0.000 2.198 84 D HA 0.581 5.340 4.640 0.198 0.000 0.245 84 D C -1.497 174.705 176.300 -0.163 0.000 1.079 84 D CA 0.755 54.726 54.000 -0.049 0.000 0.854 84 D CB 1.032 41.821 40.800 -0.018 0.000 1.148 84 D HN 0.361 nan 8.370 nan 0.000 0.456 85 Y N 1.089 121.380 120.300 -0.014 0.000 2.376 85 Y HA 0.343 5.012 4.550 0.198 0.000 0.340 85 Y C -0.542 175.427 175.900 0.116 0.000 0.965 85 Y CA -0.833 57.366 58.100 0.164 0.000 1.078 85 Y CB 1.417 40.004 38.460 0.212 0.000 1.193 85 Y HN 0.258 nan 8.280 nan 0.000 0.452 86 Y N 1.573 122.202 120.300 0.548 0.000 2.446 86 Y HA 0.544 5.213 4.550 0.198 0.000 0.345 86 Y C 0.041 176.141 175.900 0.333 0.000 0.984 86 Y CA -1.307 57.048 58.100 0.426 0.000 1.058 86 Y CB 1.466 40.110 38.460 0.307 0.000 1.220 86 Y HN 0.748 nan 8.280 nan 0.000 0.455 87 c N 0.387 119.026 118.600 0.064 0.000 2.364 87 c HA 1.029 5.718 4.570 0.198 0.000 0.356 87 c C 0.458 174.592 174.090 0.073 0.000 1.201 87 c CA -0.602 55.415 56.329 -0.520 0.000 2.227 87 c CB 0.469 42.346 42.510 -1.056 0.000 2.387 87 c HN 1.063 nan 8.230 nan 0.000 0.546 88 G N 1.658 110.463 108.800 0.009 0.000 2.719 88 G HA2 0.780 4.859 3.960 0.198 0.000 0.298 88 G HA3 0.780 4.859 3.960 0.198 0.000 0.298 88 G C -0.816 174.025 174.900 -0.099 0.000 1.411 88 G CA 0.098 45.227 45.100 0.048 0.000 0.991 88 G HN 1.340 nan 8.290 nan 0.000 0.509 89 T N -2.091 112.335 114.554 -0.214 0.000 2.716 89 T HA 0.720 5.189 4.350 0.198 0.000 0.286 89 T C -1.727 172.933 174.700 -0.067 0.000 1.052 89 T CA -0.887 61.143 62.100 -0.117 0.000 1.024 89 T CB 2.163 70.913 68.868 -0.197 0.000 1.349 89 T HN 0.851 nan 8.240 nan 0.000 0.525 90 W N 1.203 122.397 121.300 -0.176 0.000 2.656 90 W HA 0.673 5.452 4.660 0.198 0.000 0.327 90 W C -1.712 174.682 176.519 -0.207 0.000 1.041 90 W CA -0.603 56.642 57.345 -0.167 0.000 1.229 90 W CB 1.503 30.921 29.460 -0.069 0.000 1.397 90 W HN 0.924 nan 8.180 nan 0.000 0.479 91 D N 4.667 124.413 120.400 -1.090 0.000 2.505 91 D HA 0.241 5.000 4.640 0.198 0.000 0.249 91 D C 1.112 176.593 176.300 -1.364 0.000 1.082 91 D CA -0.357 52.986 54.000 -1.096 0.000 0.839 91 D CB 1.725 42.079 40.800 -0.744 0.000 1.317 91 D HN 0.472 nan 8.370 nan 0.000 0.497 92 M N 1.780 120.649 119.600 -1.217 0.000 2.113 92 M HA -0.247 4.352 4.480 0.198 0.000 0.255 92 M C 1.676 177.768 176.300 -0.346 0.000 1.073 92 M CA 1.797 56.648 55.300 -0.748 0.000 1.091 92 M CB -0.229 32.148 32.600 -0.371 0.000 1.309 92 M HN 0.413 nan 8.290 nan 0.000 0.407 93 V N -0.777 118.975 119.914 -0.269 0.000 2.283 93 V HA -0.197 4.042 4.120 0.198 0.000 0.243 93 V C 2.224 178.256 176.094 -0.104 0.000 1.039 93 V CA 2.264 64.488 62.300 -0.126 0.000 1.016 93 V CB -1.217 30.561 31.823 -0.075 0.000 0.650 93 V HN 0.665 nan 8.190 nan 0.000 0.449 94 T N -4.241 110.221 114.554 -0.154 0.000 3.054 94 T HA 0.218 4.687 4.350 0.198 0.000 0.255 94 T C 0.816 175.455 174.700 -0.101 0.000 1.035 94 T CA 0.170 62.213 62.100 -0.096 0.000 0.941 94 T CB 0.084 68.915 68.868 -0.063 0.000 1.026 94 T HN 0.447 nan 8.240 nan 0.000 0.533 95 N N 1.661 120.250 118.700 -0.185 0.000 1.245 95 N HA -0.186 4.674 4.740 0.198 0.000 0.143 95 N C -0.765 174.760 175.510 0.024 0.000 0.849 95 N CA 0.928 53.988 53.050 0.018 0.000 0.956 95 N CB -1.504 37.114 38.487 0.219 0.000 1.198 95 N HN 0.354 nan 8.380 nan 0.000 0.541 96 N N 2.010 120.764 118.700 0.091 0.000 2.406 96 N HA 0.265 5.124 4.740 0.198 0.000 0.265 96 N C -0.668 174.648 175.510 -0.324 0.000 1.203 96 N CA 0.228 53.206 53.050 -0.120 0.000 0.945 96 N CB 0.268 38.694 38.487 -0.102 0.000 1.165 96 N HN 0.240 nan 8.380 nan 0.000 0.485 97 V N 3.469 123.118 119.914 -0.441 0.000 2.667 97 V HA 0.548 4.787 4.120 0.198 0.000 0.308 97 V C -0.217 175.520 176.094 -0.596 0.000 1.048 97 V CA -0.651 61.430 62.300 -0.366 0.000 0.928 97 V CB 1.145 32.834 31.823 -0.223 0.000 1.004 97 V HN 0.348 nan 8.190 nan 0.000 0.444 98 F N 0.880 120.845 119.950 0.025 0.000 2.551 98 F HA 0.693 5.339 4.527 0.199 0.000 0.316 98 F C 0.932 176.799 175.800 0.111 0.000 1.089 98 F CA -0.601 57.438 58.000 0.065 0.000 0.915 98 F CB 1.802 40.818 39.000 0.026 0.000 1.186 98 F HN 0.649 nan 8.300 nan 0.000 0.456 99 G N 0.608 109.605 108.800 0.329 0.000 2.699 99 G HA2 0.312 4.391 3.960 0.198 0.000 0.246 99 G HA3 0.312 4.391 3.960 0.198 0.000 0.246 99 G C 1.086 176.179 174.900 0.322 0.000 1.219 99 G CA -0.132 45.120 45.100 0.253 0.000 0.866 99 G HN 0.966 nan 8.290 nan 0.000 0.572 100 G N -0.636 108.290 108.800 0.210 0.000 2.485 100 G HA2 0.369 4.448 3.960 0.198 0.000 0.221 100 G HA3 0.369 4.448 3.960 0.198 0.000 0.221 100 G C 1.138 176.107 174.900 0.115 0.000 1.115 100 G CA 1.114 46.321 45.100 0.178 0.000 0.751 100 G HN 2.156 nan 8.290 nan 0.000 0.567 101 G N -2.294 106.482 108.800 -0.041 0.000 2.705 101 G HA2 0.307 4.386 3.960 0.198 0.000 0.686 101 G HA3 0.307 4.386 3.960 0.198 0.000 0.686 101 G C -0.328 174.441 174.900 -0.217 0.000 1.285 101 G CA 0.161 44.915 45.100 -0.578 0.000 0.800 101 G HN 1.207 nan 8.290 nan 0.000 0.611 102 T N -0.331 114.145 114.554 -0.130 0.000 2.886 102 T HA 0.661 5.130 4.350 0.198 0.000 0.292 102 T C -0.219 174.523 174.700 0.070 0.000 1.012 102 T CA -0.383 61.728 62.100 0.020 0.000 0.982 102 T CB 1.585 70.507 68.868 0.091 0.000 1.018 102 T HN 0.837 nan 8.240 nan 0.000 0.451 103 K N 4.609 125.048 120.400 0.065 0.000 2.250 103 K HA 0.471 4.910 4.320 0.198 0.000 0.280 103 K C -0.640 176.030 176.600 0.117 0.000 1.098 103 K CA -0.762 55.580 56.287 0.092 0.000 0.916 103 K CB 0.341 32.882 32.500 0.070 0.000 1.209 103 K HN 0.519 nan 8.250 nan 0.000 0.461 104 L N 4.330 125.662 121.223 0.180 0.000 2.326 104 L HA 0.365 4.824 4.340 0.198 0.000 0.278 104 L C -0.683 176.263 176.870 0.127 0.000 1.092 104 L CA 0.454 55.382 54.840 0.147 0.000 0.810 104 L CB 1.376 43.547 42.059 0.187 0.000 1.153 104 L HN 0.735 nan 8.230 nan 0.000 0.439 105 T N 1.974 116.581 114.554 0.088 0.000 2.879 105 T HA 0.558 5.027 4.350 0.198 0.000 0.290 105 T C -0.518 174.218 174.700 0.060 0.000 0.993 105 T CA -0.762 61.392 62.100 0.090 0.000 0.975 105 T CB 1.172 70.106 68.868 0.110 0.000 0.981 105 T HN 0.285 nan 8.240 nan 0.000 0.439 106 V N 4.254 124.198 119.914 0.049 0.000 2.530 106 V HA 0.310 4.549 4.120 0.198 0.000 0.282 106 V C 0.378 176.490 176.094 0.029 0.000 1.048 106 V CA -0.699 61.613 62.300 0.020 0.000 0.997 106 V CB 0.945 32.768 31.823 0.001 0.000 0.987 106 V HN 0.791 nan 8.190 nan 0.000 0.477 107 L N 4.108 125.344 121.223 0.022 0.000 2.371 107 L HA 0.555 5.014 4.340 0.198 0.000 0.272 107 L C 1.100 177.987 176.870 0.029 0.000 1.124 107 L CA 0.342 55.205 54.840 0.037 0.000 0.816 107 L CB 0.991 43.067 42.059 0.029 0.000 1.129 107 L HN 0.951 nan 8.230 nan 0.000 0.448 108 G N 2.306 111.139 108.800 0.056 0.000 2.326 108 G HA2 -0.228 3.851 3.960 0.198 0.000 0.286 108 G HA3 -0.228 3.851 3.960 0.198 0.000 0.286 108 G C -0.051 174.851 174.900 0.003 0.000 1.096 108 G CA -0.404 44.724 45.100 0.047 0.000 1.003 108 G HN 0.631 nan 8.290 nan 0.000 0.503 109 Q N 0.345 120.118 119.800 -0.044 0.000 2.332 109 Q HA 0.347 4.806 4.340 0.198 0.000 0.263 109 Q C -1.640 174.305 176.000 -0.091 0.000 0.979 109 Q CA -1.184 54.490 55.803 -0.214 0.000 0.885 109 Q CB 1.088 29.408 28.738 -0.697 0.000 1.218 109 Q HN 0.392 nan 8.270 nan 0.000 0.405 110 P HA 0.049 nan 4.420 nan 0.000 0.279 110 P C -0.594 176.778 177.300 0.121 0.000 1.239 110 P CA -0.407 62.716 63.100 0.040 0.000 0.789 110 P CB 0.630 32.341 31.700 0.018 0.000 0.933 111 K N 1.698 122.220 120.400 0.203 0.000 2.586 111 K HA 0.167 4.606 4.320 0.198 0.000 0.280 111 K C -0.551 176.203 176.600 0.256 0.000 0.972 111 K CA 0.394 56.857 56.287 0.293 0.000 1.040 111 K CB -0.076 32.550 32.500 0.211 0.000 0.870 111 K HN 0.642 nan 8.250 nan 0.000 0.497 112 A N 3.183 126.205 122.820 0.336 0.000 2.375 112 A HA 0.573 5.012 4.320 0.198 0.000 0.295 112 A C -0.717 176.922 177.584 0.091 0.000 1.066 112 A CA -0.461 51.693 52.037 0.195 0.000 0.722 112 A CB 1.319 20.417 19.000 0.163 0.000 1.206 112 A HN 0.768 nan 8.150 nan 0.000 0.435 113 A N 4.614 127.475 122.820 0.068 0.000 2.477 113 A HA 0.608 5.047 4.320 0.198 0.000 0.246 113 A C -2.040 175.531 177.584 -0.022 0.000 1.078 113 A CA -0.905 51.140 52.037 0.012 0.000 0.770 113 A CB -0.464 18.563 19.000 0.046 0.000 1.011 113 A HN 0.605 nan 8.150 nan 0.000 0.494 114 P HA 0.159 nan 4.420 nan 0.000 0.272 114 P C -0.350 176.954 177.300 0.007 0.000 1.230 114 P CA -0.193 62.898 63.100 -0.016 0.000 0.788 114 P CB 0.919 32.490 31.700 -0.216 0.000 0.949 115 S N 0.816 116.544 115.700 0.046 0.000 2.426 115 S HA 0.288 4.877 4.470 0.198 0.000 0.236 115 S C -0.244 174.356 174.600 -0.001 0.000 1.368 115 S CA -0.569 57.643 58.200 0.019 0.000 1.154 115 S CB -0.234 62.987 63.200 0.035 0.000 1.037 115 S HN 0.133 nan 8.310 nan 0.000 0.481 116 V N 4.113 124.002 119.914 -0.042 0.000 2.508 116 V HA 0.380 4.619 4.120 0.198 0.000 0.281 116 V C 0.360 176.407 176.094 -0.079 0.000 1.041 116 V CA -0.198 62.059 62.300 -0.071 0.000 1.016 116 V CB 1.008 32.762 31.823 -0.115 0.000 0.984 116 V HN 0.728 nan 8.190 nan 0.000 0.478 117 T N 6.186 120.694 114.554 -0.077 0.000 2.840 117 T HA 0.594 5.063 4.350 0.198 0.000 0.287 117 T C -0.760 173.842 174.700 -0.163 0.000 0.991 117 T CA -0.367 61.650 62.100 -0.138 0.000 0.964 117 T CB 1.513 70.331 68.868 -0.085 0.000 0.954 117 T HN 0.456 nan 8.240 nan 0.000 0.438 118 L N 3.801 124.866 121.223 -0.264 0.000 2.325 118 L HA 0.749 5.208 4.340 0.198 0.000 0.281 118 L C -1.665 175.037 176.870 -0.279 0.000 1.004 118 L CA -0.624 54.115 54.840 -0.169 0.000 0.823 118 L CB 0.451 42.445 42.059 -0.108 0.000 1.236 118 L HN 0.553 nan 8.230 nan 0.000 0.415 119 F N 6.199 126.142 119.950 -0.011 0.000 2.425 119 F HA 0.723 5.366 4.527 0.193 0.000 0.331 119 F C -1.899 173.864 175.800 -0.060 0.000 1.085 119 F CA -1.565 56.422 58.000 -0.023 0.000 1.028 119 F CB 1.382 40.361 39.000 -0.035 0.000 1.177 119 F HN 0.428 nan 8.300 nan 0.000 0.487 120 P HA 0.312 nan 4.420 nan 0.000 0.283 120 P C -2.789 174.380 177.300 -0.217 0.000 1.271 120 P CA -2.342 60.674 63.100 -0.141 0.000 0.841 120 P CB 0.484 32.191 31.700 0.013 0.000 1.122 121 P HA -0.036 nan 4.420 nan 0.000 0.260 121 P C 0.405 177.606 177.300 -0.166 0.000 1.172 121 P CA 0.701 63.562 63.100 -0.399 0.000 0.760 121 P CB -0.229 31.056 31.700 -0.692 0.000 0.773 122 S N 1.404 117.051 115.700 -0.090 0.000 2.580 122 S HA 0.020 4.609 4.470 0.198 0.000 0.266 122 S C 1.609 176.207 174.600 -0.002 0.000 1.354 122 S CA -0.040 58.145 58.200 -0.026 0.000 1.008 122 S CB 0.630 63.810 63.200 -0.033 0.000 0.898 122 S HN 0.418 nan 8.310 nan 0.000 0.555 123 S N 0.442 116.158 115.700 0.027 0.000 2.368 123 S HA -0.124 4.465 4.470 0.198 0.000 0.224 123 S C 1.736 176.351 174.600 0.024 0.000 1.029 123 S CA 1.434 59.658 58.200 0.041 0.000 0.988 123 S CB -0.732 62.496 63.200 0.048 0.000 0.838 123 S HN 0.783 nan 8.310 nan 0.000 0.462 124 E N 1.140 121.345 120.200 0.009 0.000 2.049 124 E HA -0.172 4.297 4.350 0.198 0.000 0.198 124 E C 2.146 178.743 176.600 -0.006 0.000 1.007 124 E CA 1.687 58.087 56.400 0.000 0.000 0.809 124 E CB -0.225 29.469 29.700 -0.009 0.000 0.749 124 E HN 0.551 nan 8.360 nan 0.000 0.450 125 E N 0.053 120.242 120.200 -0.019 0.000 2.038 125 E HA -0.223 4.246 4.350 0.198 0.000 0.195 125 E C 2.191 178.781 176.600 -0.017 0.000 1.000 125 E CA 1.107 57.488 56.400 -0.031 0.000 0.803 125 E CB -0.166 29.498 29.700 -0.060 0.000 0.750 125 E HN 0.217 nan 8.360 nan 0.000 0.448 126 L N 0.650 121.870 121.223 -0.004 0.000 2.043 126 L HA -0.258 4.201 4.340 0.198 0.000 0.212 126 L C 2.750 179.641 176.870 0.036 0.000 1.075 126 L CA 1.200 56.061 54.840 0.034 0.000 0.752 126 L CB -0.363 41.748 42.059 0.087 0.000 0.891 126 L HN 0.178 nan 8.230 nan 0.000 0.432 127 Q N -0.064 119.753 119.800 0.028 0.000 2.291 127 Q HA -0.113 4.346 4.340 0.198 0.000 0.206 127 Q C 1.806 177.815 176.000 0.014 0.000 0.976 127 Q CA 1.542 57.359 55.803 0.024 0.000 0.875 127 Q CB -0.202 28.548 28.738 0.019 0.000 0.927 127 Q HN 0.478 nan 8.270 nan 0.000 0.450 128 A N -0.762 122.061 122.820 0.006 0.000 2.337 128 A HA 0.165 4.604 4.320 0.198 0.000 0.227 128 A C 0.278 177.863 177.584 0.001 0.000 1.259 128 A CA 0.419 52.456 52.037 -0.000 0.000 0.870 128 A CB -0.355 18.639 19.000 -0.010 0.000 0.927 128 A HN 0.539 nan 8.150 nan 0.000 0.497 129 N N -1.293 117.413 118.700 0.010 0.000 2.741 129 N HA -0.143 4.716 4.740 0.198 0.000 0.251 129 N C -0.425 175.087 175.510 0.004 0.000 1.112 129 N CA 1.488 54.546 53.050 0.013 0.000 0.750 129 N CB -0.487 38.007 38.487 0.012 0.000 1.119 129 N HN 0.481 nan 8.380 nan 0.000 0.561 130 K N -0.309 120.085 120.400 -0.009 0.000 2.346 130 K HA 0.924 5.363 4.320 0.198 0.000 0.238 130 K C -0.614 175.958 176.600 -0.048 0.000 1.039 130 K CA -0.534 55.736 56.287 -0.028 0.000 0.861 130 K CB 1.932 34.408 32.500 -0.039 0.000 1.278 130 K HN 0.045 nan 8.250 nan 0.000 0.460 131 A N 0.482 123.250 122.820 -0.086 0.000 2.491 131 A HA 0.569 5.008 4.320 0.198 0.000 0.293 131 A C -1.273 176.190 177.584 -0.202 0.000 1.047 131 A CA -0.544 51.395 52.037 -0.165 0.000 0.735 131 A CB 1.269 20.170 19.000 -0.165 0.000 1.281 131 A HN 0.462 nan 8.150 nan 0.000 0.398 132 T N 2.697 117.115 114.554 -0.226 0.000 2.928 132 T HA 0.556 5.025 4.350 0.198 0.000 0.296 132 T C -0.739 173.819 174.700 -0.237 0.000 1.000 132 T CA -0.322 61.660 62.100 -0.197 0.000 0.989 132 T CB 0.930 69.758 68.868 -0.066 0.000 1.005 132 T HN 0.451 nan 8.240 nan 0.000 0.442 133 L N 3.015 124.063 121.223 -0.292 0.000 2.357 133 L HA 0.652 5.111 4.340 0.198 0.000 0.273 133 L C -0.331 176.533 176.870 -0.010 0.000 1.080 133 L CA -0.431 54.299 54.840 -0.184 0.000 0.803 133 L CB 1.397 43.342 42.059 -0.190 0.000 1.174 133 L HN 0.413 nan 8.230 nan 0.000 0.443 134 V N 1.215 121.188 119.914 0.098 0.000 2.380 134 V HA 0.256 4.495 4.120 0.198 0.000 0.286 134 V C -0.634 175.510 176.094 0.084 0.000 1.015 134 V CA -0.624 61.670 62.300 -0.010 0.000 0.834 134 V CB 1.500 33.321 31.823 -0.003 0.000 1.009 134 V HN 0.864 nan 8.190 nan 0.000 0.428 135 c N 7.904 126.520 118.600 0.027 0.000 2.242 135 c HA 0.743 5.432 4.570 0.198 0.000 0.317 135 c C -0.452 173.596 174.090 -0.069 0.000 1.087 135 c CA -0.413 55.903 56.329 -0.022 0.000 1.535 135 c CB -1.116 41.310 42.510 -0.141 0.000 1.893 135 c HN 0.750 nan 8.230 nan 0.000 0.426 136 L N 7.040 128.251 121.223 -0.022 0.000 2.275 136 L HA 0.596 5.055 4.340 0.198 0.000 0.288 136 L C 0.055 176.940 176.870 0.026 0.000 1.046 136 L CA 0.133 54.984 54.840 0.017 0.000 0.805 136 L CB 1.260 43.367 42.059 0.081 0.000 1.193 136 L HN 0.519 nan 8.230 nan 0.000 0.426 137 I N 2.411 123.019 120.570 0.064 0.000 2.411 137 I HA 0.484 4.773 4.170 0.198 0.000 0.284 137 I C -0.088 176.180 176.117 0.251 0.000 1.012 137 I CA -0.261 61.094 61.300 0.092 0.000 1.119 137 I CB 1.425 39.430 38.000 0.008 0.000 1.261 137 I HN 0.629 nan 8.210 nan 0.000 0.448 138 S N 2.814 118.642 115.700 0.212 0.000 2.689 138 S HA 0.494 5.083 4.470 0.198 0.000 0.306 138 S C -0.055 174.680 174.600 0.226 0.000 1.104 138 S CA -0.685 57.635 58.200 0.200 0.000 0.973 138 S CB 1.824 65.084 63.200 0.100 0.000 1.121 138 S HN 0.736 nan 8.310 nan 0.000 0.523 139 D N -0.072 120.376 120.400 0.079 0.000 2.870 139 D HA -0.144 4.615 4.640 0.198 0.000 0.228 139 D C -0.394 175.950 176.300 0.073 0.000 1.147 139 D CA 1.147 55.166 54.000 0.032 0.000 0.757 139 D CB -1.716 39.109 40.800 0.042 0.000 1.091 139 D HN 0.585 nan 8.370 nan 0.000 0.429 140 F N -0.766 119.190 119.950 0.010 0.000 2.497 140 F HA 0.747 5.397 4.527 0.205 0.000 0.331 140 F C -0.473 175.426 175.800 0.166 0.000 1.060 140 F CA -1.270 56.675 58.000 -0.092 0.000 0.989 140 F CB 1.300 40.075 39.000 -0.376 0.000 1.245 140 F HN -0.102 nan 8.300 nan 0.000 0.486 141 Y N 1.259 121.666 120.300 0.178 0.000 2.409 141 Y HA 0.445 5.115 4.550 0.200 0.000 0.321 141 Y C -3.130 173.047 175.900 0.462 0.000 1.209 141 Y CA -2.498 55.785 58.100 0.305 0.000 1.086 141 Y CB 2.003 40.581 38.460 0.196 0.000 1.320 141 Y HN 0.440 nan 8.280 nan 0.000 0.440 142 P HA 0.187 nan 4.420 nan 0.000 0.271 142 P C -0.034 177.153 177.300 -0.189 0.000 1.233 142 P CA 0.168 62.870 63.100 -0.662 0.000 0.789 142 P CB 0.710 32.136 31.700 -0.458 0.000 0.951 143 G N 0.542 108.941 108.800 -0.667 0.000 3.003 143 G HA2 0.388 4.467 3.960 0.198 0.000 0.266 143 G HA3 0.388 4.467 3.960 0.198 0.000 0.266 143 G C -0.228 174.548 174.900 -0.207 0.000 0.755 143 G CA 0.177 44.761 45.100 -0.860 0.000 2.061 143 G HN 0.627 nan 8.290 nan 0.000 0.599 144 A N 0.719 123.636 122.820 0.163 0.000 2.456 144 A HA 0.686 5.125 4.320 0.198 0.000 0.288 144 A C -1.248 176.376 177.584 0.068 0.000 1.042 144 A CA -0.400 51.672 52.037 0.059 0.000 0.738 144 A CB 2.007 20.971 19.000 -0.059 0.000 1.266 144 A HN 0.622 nan 8.150 nan 0.000 0.407 145 V N 1.822 121.717 119.914 -0.032 0.000 2.851 145 V HA 0.618 4.857 4.120 0.198 0.000 0.307 145 V C -0.387 175.648 176.094 -0.098 0.000 1.129 145 V CA -0.347 61.859 62.300 -0.157 0.000 0.932 145 V CB 2.687 34.243 31.823 -0.444 0.000 1.024 145 V HN 0.940 nan 8.190 nan 0.000 0.426 146 T N 4.315 118.810 114.554 -0.099 0.000 2.771 146 T HA 0.619 5.088 4.350 0.198 0.000 0.281 146 T C -0.424 174.221 174.700 -0.092 0.000 0.982 146 T CA -0.327 61.731 62.100 -0.069 0.000 0.978 146 T CB 1.426 70.262 68.868 -0.054 0.000 0.930 146 T HN 0.363 nan 8.240 nan 0.000 0.447 147 V N 2.464 122.337 119.914 -0.067 0.000 2.547 147 V HA 0.903 5.142 4.120 0.198 0.000 0.299 147 V C 0.042 176.100 176.094 -0.059 0.000 1.040 147 V CA -0.759 61.474 62.300 -0.110 0.000 0.913 147 V CB 1.450 33.224 31.823 -0.082 0.000 0.992 147 V HN 1.096 nan 8.190 nan 0.000 0.449 148 A N 3.499 126.231 122.820 -0.147 0.000 2.549 148 A HA 0.829 5.268 4.320 0.198 0.000 0.297 148 A C -2.026 175.478 177.584 -0.134 0.000 1.061 148 A CA -0.588 51.434 52.037 -0.024 0.000 0.690 148 A CB 1.216 20.212 19.000 -0.007 0.000 1.287 148 A HN 0.742 nan 8.150 nan 0.000 0.402 149 W N 1.437 122.755 121.300 0.031 0.000 2.573 149 W HA 0.637 5.321 4.660 0.040 0.000 0.326 149 W C -0.034 176.516 176.519 0.052 0.000 1.049 149 W CA -0.291 57.089 57.345 0.058 0.000 1.220 149 W CB 1.903 31.416 29.460 0.089 0.000 1.373 149 W HN 0.558 nan 8.180 nan 0.000 0.507 150 K N 2.250 122.807 120.400 0.261 0.000 2.270 150 K HA 0.818 5.257 4.320 0.198 0.000 0.255 150 K C -0.720 175.905 176.600 0.041 0.000 0.936 150 K CA -1.101 55.256 56.287 0.116 0.000 0.809 150 K CB 2.093 34.613 32.500 0.034 0.000 1.131 150 K HN 0.450 nan 8.250 nan 0.000 0.427 151 A N 2.738 125.459 122.820 -0.165 0.000 2.267 151 A HA 0.316 4.755 4.320 0.198 0.000 0.315 151 A C -0.721 176.594 177.584 -0.448 0.000 1.297 151 A CA -0.473 51.176 52.037 -0.646 0.000 0.865 151 A CB 0.053 18.555 19.000 -0.830 0.000 1.165 151 A HN 0.858 nan 8.150 nan 0.000 0.513 152 D N 2.446 122.624 120.400 -0.371 0.000 2.802 152 D HA -0.182 4.577 4.640 0.198 0.000 0.229 152 D C 0.737 176.978 176.300 -0.098 0.000 1.203 152 D CA 1.956 55.859 54.000 -0.162 0.000 0.712 152 D CB -1.526 39.226 40.800 -0.079 0.000 0.973 152 D HN 1.530 nan 8.370 nan 0.000 0.407 153 S N -2.379 113.275 115.700 -0.078 0.000 3.559 153 S HA -0.264 4.325 4.470 0.198 0.000 0.369 153 S C 0.165 174.742 174.600 -0.039 0.000 0.987 153 S CA 0.865 59.038 58.200 -0.043 0.000 1.187 153 S CB -1.504 61.679 63.200 -0.029 0.000 0.914 153 S HN 0.904 nan 8.310 nan 0.000 0.480 154 S N 1.481 117.149 115.700 -0.053 0.000 2.614 154 S HA 0.649 5.238 4.470 0.198 0.000 0.275 154 S C -2.915 171.675 174.600 -0.016 0.000 1.161 154 S CA -1.316 56.863 58.200 -0.034 0.000 0.969 154 S CB 1.525 64.700 63.200 -0.042 0.000 1.059 154 S HN 0.216 nan 8.310 nan 0.000 0.482 155 P HA 0.127 nan 4.420 nan 0.000 0.267 155 P C -0.737 176.604 177.300 0.067 0.000 1.205 155 P CA -0.185 62.946 63.100 0.053 0.000 0.765 155 P CB 0.429 32.157 31.700 0.046 0.000 0.828 156 V N 4.972 124.959 119.914 0.122 0.000 2.311 156 V HA 0.197 4.436 4.120 0.198 0.000 0.275 156 V C 1.339 177.501 176.094 0.112 0.000 1.022 156 V CA -0.307 62.065 62.300 0.120 0.000 0.830 156 V CB 1.158 33.086 31.823 0.174 0.000 1.012 156 V HN 0.431 nan 8.190 nan 0.000 0.452 157 K N 2.814 123.258 120.400 0.074 0.000 2.166 157 K HA 0.318 4.757 4.320 0.198 0.000 0.201 157 K C 0.991 177.614 176.600 0.039 0.000 1.052 157 K CA 0.870 57.196 56.287 0.064 0.000 0.969 157 K CB 0.297 32.828 32.500 0.051 0.000 0.761 157 K HN 0.741 nan 8.250 nan 0.000 0.459 158 A N -0.223 122.611 122.820 0.023 0.000 2.316 158 A HA 0.527 4.966 4.320 0.198 0.000 0.284 158 A C 0.822 178.385 177.584 -0.035 0.000 1.115 158 A CA 0.353 52.391 52.037 0.002 0.000 0.812 158 A CB 0.327 19.333 19.000 0.010 0.000 1.064 158 A HN 0.450 nan 8.150 nan 0.000 0.489 159 G N 0.271 109.041 108.800 -0.051 0.000 2.141 159 G HA2 -0.118 3.961 3.960 0.198 0.000 0.242 159 G HA3 -0.118 3.961 3.960 0.198 0.000 0.242 159 G C 0.032 174.839 174.900 -0.155 0.000 0.982 159 G CA 0.094 45.136 45.100 -0.096 0.000 0.662 159 G HN 1.407 nan 8.290 nan 0.000 0.527 160 V N 0.881 120.728 119.914 -0.112 0.000 2.439 160 V HA 0.655 4.894 4.120 0.198 0.000 0.282 160 V C -0.166 175.928 176.094 0.000 0.000 1.039 160 V CA -0.714 61.524 62.300 -0.103 0.000 0.913 160 V CB 1.764 33.586 31.823 -0.001 0.000 0.983 160 V HN 0.272 nan 8.190 nan 0.000 0.460 161 E N 2.798 123.028 120.200 0.051 0.000 2.220 161 E HA 0.499 4.968 4.350 0.198 0.000 0.256 161 E C -0.908 175.810 176.600 0.198 0.000 0.881 161 E CA -0.383 56.073 56.400 0.093 0.000 0.766 161 E CB 2.185 31.907 29.700 0.037 0.000 1.187 161 E HN 0.678 nan 8.360 nan 0.000 0.419 162 T N 1.374 116.032 114.554 0.174 0.000 2.861 162 T HA 0.373 4.842 4.350 0.198 0.000 0.287 162 T C 0.249 175.043 174.700 0.156 0.000 1.003 162 T CA -0.792 61.430 62.100 0.203 0.000 0.977 162 T CB 1.512 70.495 68.868 0.192 0.000 0.996 162 T HN 0.446 nan 8.240 nan 0.000 0.448 163 T N 0.210 114.869 114.554 0.174 0.000 2.813 163 T HA 0.431 4.900 4.350 0.198 0.000 0.297 163 T C 0.528 175.305 174.700 0.129 0.000 1.036 163 T CA -0.816 61.371 62.100 0.144 0.000 1.044 163 T CB 0.228 69.194 68.868 0.163 0.000 0.993 163 T HN 0.656 nan 8.240 nan 0.000 0.535 164 T N 0.389 115.010 114.554 0.112 0.000 2.780 164 T HA 0.471 4.940 4.350 0.198 0.000 0.294 164 T C -2.367 172.417 174.700 0.140 0.000 0.949 164 T CA -1.593 60.571 62.100 0.106 0.000 1.074 164 T CB 0.091 69.006 68.868 0.077 0.000 0.910 164 T HN 0.592 nan 8.240 nan 0.000 0.501 165 P HA 0.153 nan 4.420 nan 0.000 0.267 165 P C -0.359 177.103 177.300 0.270 0.000 1.195 165 P CA -0.127 63.127 63.100 0.256 0.000 0.773 165 P CB 0.319 32.179 31.700 0.266 0.000 0.837 166 S N -0.263 115.624 115.700 0.311 0.000 2.548 166 S HA 0.363 4.952 4.470 0.198 0.000 0.276 166 S C -0.596 174.032 174.600 0.046 0.000 1.129 166 S CA -1.112 57.227 58.200 0.232 0.000 0.931 166 S CB 1.611 64.881 63.200 0.116 0.000 1.068 166 S HN 0.350 nan 8.310 nan 0.000 0.480 167 K N 2.058 122.358 120.400 -0.167 0.000 2.436 167 K HA 0.066 4.505 4.320 0.198 0.000 0.282 167 K C 0.234 176.648 176.600 -0.310 0.000 1.044 167 K CA 0.184 56.120 56.287 -0.584 0.000 1.028 167 K CB 0.255 32.497 32.500 -0.430 0.000 0.919 167 K HN 0.660 nan 8.250 nan 0.000 0.474 168 Q N 1.309 120.909 119.800 -0.335 0.000 2.417 168 Q HA -0.035 4.424 4.340 0.198 0.000 0.241 168 Q C 1.208 177.116 176.000 -0.154 0.000 1.008 168 Q CA -0.006 55.685 55.803 -0.186 0.000 0.901 168 Q CB 1.246 29.887 28.738 -0.162 0.000 1.259 168 Q HN 0.710 nan 8.270 nan 0.000 0.489 169 S N 1.597 117.240 115.700 -0.095 0.000 2.413 169 S HA -0.196 4.393 4.470 0.198 0.000 0.237 169 S C 1.210 175.767 174.600 -0.073 0.000 1.044 169 S CA 2.075 60.233 58.200 -0.071 0.000 1.024 169 S CB -0.183 62.989 63.200 -0.046 0.000 0.829 169 S HN 0.775 nan 8.310 nan 0.000 0.475 170 N N 0.414 119.063 118.700 -0.084 0.000 2.314 170 N HA 0.064 4.923 4.740 0.198 0.000 0.200 170 N C -0.122 175.322 175.510 -0.108 0.000 1.135 170 N CA 0.515 53.517 53.050 -0.079 0.000 0.835 170 N CB -0.836 37.613 38.487 -0.063 0.000 0.989 170 N HN 0.268 nan 8.380 nan 0.000 0.478 171 N N -0.932 117.680 118.700 -0.147 0.000 2.828 171 N HA -0.184 4.675 4.740 0.198 0.000 0.248 171 N C -0.694 174.698 175.510 -0.197 0.000 1.044 171 N CA 0.998 53.940 53.050 -0.180 0.000 0.851 171 N CB -1.249 37.166 38.487 -0.121 0.000 1.136 171 N HN 0.583 nan 8.380 nan 0.000 0.572 172 K N -0.953 119.330 120.400 -0.196 0.000 2.526 172 K HA 0.536 4.975 4.320 0.198 0.000 0.256 172 K C -0.358 176.001 176.600 -0.402 0.000 1.035 172 K CA -0.440 55.766 56.287 -0.134 0.000 1.011 172 K CB 0.576 33.031 32.500 -0.074 0.000 1.343 172 K HN -0.024 nan 8.250 nan 0.000 0.510 173 Y N -0.551 119.458 120.300 -0.486 0.000 2.509 173 Y HA 0.547 5.217 4.550 0.199 0.000 0.341 173 Y C -0.442 174.982 175.900 -0.794 0.000 1.038 173 Y CA -0.923 56.756 58.100 -0.702 0.000 1.089 173 Y CB 2.219 40.152 38.460 -0.878 0.000 1.241 173 Y HN 0.537 nan 8.280 nan 0.000 0.468 174 A N 1.431 124.159 122.820 -0.155 0.000 2.371 174 A HA 0.948 5.387 4.320 0.198 0.000 0.311 174 A C -1.229 176.515 177.584 0.267 0.000 1.068 174 A CA -0.321 51.777 52.037 0.101 0.000 0.744 174 A CB 0.915 19.955 19.000 0.067 0.000 1.239 174 A HN 0.879 nan 8.150 nan 0.000 0.435 175 A N 1.079 124.135 122.820 0.393 0.000 2.527 175 A HA 0.961 5.400 4.320 0.198 0.000 0.293 175 A C -0.254 177.449 177.584 0.197 0.000 1.117 175 A CA 0.026 52.236 52.037 0.290 0.000 0.723 175 A CB 1.462 20.651 19.000 0.315 0.000 1.313 175 A HN 2.235 nan 8.150 nan 0.000 0.411 176 S N -0.344 115.462 115.700 0.176 0.000 2.540 176 S HA 0.786 5.375 4.470 0.198 0.000 0.275 176 S C -0.733 173.964 174.600 0.161 0.000 1.123 176 S CA -0.386 57.882 58.200 0.113 0.000 0.907 176 S CB 1.595 64.857 63.200 0.103 0.000 1.081 176 S HN 1.450 nan 8.310 nan 0.000 0.476 177 S N 1.054 116.799 115.700 0.076 0.000 2.500 177 S HA 0.776 5.365 4.470 0.198 0.000 0.301 177 S C -1.992 172.709 174.600 0.169 0.000 1.092 177 S CA -0.506 57.858 58.200 0.274 0.000 1.030 177 S CB 0.504 63.950 63.200 0.409 0.000 1.031 177 S HN 0.610 nan 8.310 nan 0.000 0.483 178 Y N 2.801 123.212 120.300 0.185 0.000 2.391 178 Y HA 0.606 5.267 4.550 0.185 0.000 0.341 178 Y C -0.503 175.217 175.900 -0.300 0.000 0.965 178 Y CA -0.974 57.123 58.100 -0.005 0.000 1.067 178 Y CB 1.503 39.944 38.460 -0.031 0.000 1.199 178 Y HN 0.508 nan 8.280 nan 0.000 0.450 179 L N 2.741 123.656 121.223 -0.512 0.000 2.280 179 L HA 0.578 5.037 4.340 0.198 0.000 0.287 179 L C -0.301 176.320 176.870 -0.415 0.000 1.023 179 L CA -0.142 54.256 54.840 -0.737 0.000 0.819 179 L CB 1.156 42.347 42.059 -1.446 0.000 1.212 179 L HN 0.562 nan 8.230 nan 0.000 0.420 180 S N 5.988 121.521 115.700 -0.278 0.000 2.499 180 S HA 0.708 5.298 4.470 0.198 0.000 0.275 180 S C -0.424 174.064 174.600 -0.186 0.000 1.257 180 S CA -0.329 57.756 58.200 -0.191 0.000 1.050 180 S CB 0.286 63.412 63.200 -0.124 0.000 0.937 180 S HN 0.505 nan 8.310 nan 0.000 0.490 181 L N 2.176 123.301 121.223 -0.163 0.000 2.393 181 L HA 0.525 4.984 4.340 0.198 0.000 0.260 181 L C 0.385 177.244 176.870 -0.018 0.000 1.002 181 L CA -1.075 53.712 54.840 -0.088 0.000 0.818 181 L CB 2.215 44.200 42.059 -0.123 0.000 1.369 181 L HN 0.594 nan 8.230 nan 0.000 0.412 182 T N -2.323 112.255 114.554 0.040 0.000 2.884 182 T HA 0.221 4.690 4.350 0.198 0.000 0.298 182 T C -1.969 172.799 174.700 0.114 0.000 0.998 182 T CA -1.460 60.675 62.100 0.059 0.000 1.124 182 T CB 1.169 70.073 68.868 0.060 0.000 0.931 182 T HN 0.341 nan 8.240 nan 0.000 0.531 183 P HA -0.116 nan 4.420 nan 0.000 0.218 183 P C 1.200 178.604 177.300 0.173 0.000 1.146 183 P CA 1.011 64.215 63.100 0.173 0.000 0.820 183 P CB 0.122 31.893 31.700 0.119 0.000 0.778 184 E N -0.335 119.933 120.200 0.114 0.000 2.023 184 E HA -0.212 4.257 4.350 0.198 0.000 0.196 184 E C 2.198 178.864 176.600 0.110 0.000 1.003 184 E CA 1.352 57.801 56.400 0.081 0.000 0.809 184 E CB -0.843 28.888 29.700 0.052 0.000 0.755 184 E HN 0.376 nan 8.360 nan 0.000 0.449 185 Q N -0.394 119.511 119.800 0.175 0.000 2.045 185 Q HA -0.207 4.252 4.340 0.198 0.000 0.206 185 Q C 2.120 178.397 176.000 0.462 0.000 0.991 185 Q CA 1.569 57.552 55.803 0.300 0.000 0.851 185 Q CB -0.522 28.418 28.738 0.337 0.000 0.911 185 Q HN 0.527 nan 8.270 nan 0.000 0.418 186 W N 1.688 123.106 121.300 0.196 0.000 2.358 186 W HA -0.195 4.579 4.660 0.190 0.000 0.303 186 W C 1.341 177.986 176.519 0.210 0.000 1.208 186 W CA 0.997 58.458 57.345 0.194 0.000 1.274 186 W CB 0.080 29.555 29.460 0.023 0.000 1.138 186 W HN 0.021 nan 8.180 nan 0.000 0.515 187 K N 0.425 120.771 120.400 -0.091 0.000 2.155 187 K HA -0.124 4.315 4.320 0.198 0.000 0.203 187 K C 2.256 178.746 176.600 -0.183 0.000 1.052 187 K CA 1.313 57.453 56.287 -0.245 0.000 0.948 187 K CB -0.800 31.651 32.500 -0.081 0.000 0.728 187 K HN 0.159 nan 8.250 nan 0.000 0.448 188 S N 0.668 116.300 115.700 -0.113 0.000 2.356 188 S HA -0.119 4.470 4.470 0.198 0.000 0.223 188 S C 0.961 175.390 174.600 -0.285 0.000 1.032 188 S CA 0.733 58.806 58.200 -0.213 0.000 1.005 188 S CB -0.199 62.831 63.200 -0.284 0.000 0.867 188 S HN 0.288 nan 8.310 nan 0.000 0.449 189 H N 0.235 119.267 119.070 -0.063 0.000 2.546 189 H HA 0.319 5.002 4.556 0.213 0.000 0.365 189 H C 1.398 176.631 175.328 -0.159 0.000 1.220 189 H CA -0.309 55.668 56.048 -0.119 0.000 1.386 189 H CB 0.705 30.344 29.762 -0.205 0.000 1.510 189 H HN 0.163 nan 8.280 nan 0.000 0.591 190 R N 0.696 121.194 120.500 -0.003 0.000 2.070 190 R HA -0.075 4.384 4.340 0.198 0.000 0.233 190 R C 0.480 176.748 176.300 -0.053 0.000 1.137 190 R CA 1.457 57.529 56.100 -0.047 0.000 0.945 190 R CB 0.051 30.333 30.300 -0.031 0.000 0.845 190 R HN 0.721 nan 8.270 nan 0.000 0.430 191 S N -2.980 112.702 115.700 -0.030 0.000 2.643 191 S HA 0.516 5.105 4.470 0.198 0.000 0.270 191 S C -1.469 173.152 174.600 0.034 0.000 1.166 191 S CA -1.048 57.186 58.200 0.058 0.000 0.815 191 S CB 1.130 64.376 63.200 0.078 0.000 1.139 191 S HN 0.072 nan 8.310 nan 0.000 0.472 192 Y N 0.485 120.919 120.300 0.224 0.000 2.512 192 Y HA 0.707 5.358 4.550 0.168 0.000 0.348 192 Y C -0.149 175.885 175.900 0.223 0.000 0.990 192 Y CA -0.341 57.910 58.100 0.251 0.000 1.033 192 Y CB 2.762 41.464 38.460 0.404 0.000 1.259 192 Y HN 0.974 nan 8.280 nan 0.000 0.461 193 S N 0.686 116.582 115.700 0.325 0.000 2.547 193 S HA 0.579 5.168 4.470 0.198 0.000 0.281 193 S C -0.770 173.819 174.600 -0.018 0.000 1.118 193 S CA -1.029 57.254 58.200 0.137 0.000 0.947 193 S CB 0.667 63.887 63.200 0.033 0.000 1.053 193 S HN 0.854 nan 8.310 nan 0.000 0.482 194 c N 2.156 120.506 118.600 -0.416 0.000 2.405 194 c HA 0.857 5.546 4.570 0.198 0.000 0.365 194 c C -0.304 173.479 174.090 -0.513 0.000 1.233 194 c CA -0.532 55.197 56.329 -0.999 0.000 2.230 194 c CB -0.216 41.180 42.510 -1.857 0.000 2.443 194 c HN 1.034 nan 8.230 nan 0.000 0.556 195 Q N 2.332 121.867 119.800 -0.443 0.000 2.285 195 Q HA 0.724 5.183 4.340 0.198 0.000 0.269 195 Q C -1.678 174.178 176.000 -0.240 0.000 1.030 195 Q CA -0.645 55.001 55.803 -0.262 0.000 0.788 195 Q CB 1.666 30.307 28.738 -0.162 0.000 1.266 195 Q HN 0.649 nan 8.270 nan 0.000 0.438 196 V N 2.658 122.448 119.914 -0.206 0.000 2.398 196 V HA 0.492 4.731 4.120 0.198 0.000 0.286 196 V C -0.271 175.741 176.094 -0.136 0.000 1.026 196 V CA -0.467 61.718 62.300 -0.191 0.000 0.868 196 V CB 1.633 33.325 31.823 -0.219 0.000 0.982 196 V HN 0.934 nan 8.190 nan 0.000 0.443 197 T N 4.645 119.128 114.554 -0.118 0.000 2.758 197 T HA 0.348 4.817 4.350 0.198 0.000 0.285 197 T C -0.452 174.211 174.700 -0.062 0.000 0.981 197 T CA -0.161 61.891 62.100 -0.079 0.000 0.965 197 T CB 0.068 68.891 68.868 -0.074 0.000 0.927 197 T HN 0.743 nan 8.240 nan 0.000 0.448 198 H N 3.584 122.571 119.070 -0.138 0.000 2.887 198 H HA 0.177 4.850 4.556 0.195 0.000 0.300 198 H C -0.381 174.913 175.328 -0.058 0.000 1.038 198 H CA -0.310 55.663 56.048 -0.125 0.000 1.352 198 H CB 0.426 30.094 29.762 -0.156 0.000 1.473 198 H HN 0.833 nan 8.280 nan 0.000 0.503 199 E N 3.632 123.594 120.200 -0.398 0.000 2.273 199 E HA -0.259 4.210 4.350 0.198 0.000 0.177 199 E C 0.930 177.447 176.600 -0.138 0.000 1.511 199 E CA 0.804 57.026 56.400 -0.296 0.000 0.675 199 E CB -1.258 28.196 29.700 -0.409 0.000 1.094 199 E HN 1.186 nan 8.360 nan 0.000 0.348 200 G N -0.209 108.535 108.800 -0.093 0.000 2.363 200 G HA2 -0.363 3.716 3.960 0.198 0.000 0.238 200 G HA3 -0.363 3.716 3.960 0.198 0.000 0.238 200 G C 0.380 175.260 174.900 -0.034 0.000 1.062 200 G CA 0.288 45.356 45.100 -0.054 0.000 0.629 200 G HN 0.499 nan 8.290 nan 0.000 0.514 201 S N 1.035 116.722 115.700 -0.020 0.000 2.562 201 S HA 0.666 5.255 4.470 0.198 0.000 0.275 201 S C 0.000 174.592 174.600 -0.013 0.000 1.281 201 S CA 0.273 58.471 58.200 -0.002 0.000 1.045 201 S CB 1.840 65.059 63.200 0.031 0.000 0.962 201 S HN 0.540 nan 8.310 nan 0.000 0.503 202 T N 2.107 116.646 114.554 -0.024 0.000 2.861 202 T HA 0.507 4.976 4.350 0.198 0.000 0.287 202 T C -0.760 173.912 174.700 -0.047 0.000 1.003 202 T CA -0.548 61.526 62.100 -0.043 0.000 0.977 202 T CB 1.299 70.136 68.868 -0.051 0.000 0.996 202 T HN 0.341 nan 8.240 nan 0.000 0.448 203 V N 2.855 122.728 119.914 -0.067 0.000 2.384 203 V HA 0.500 4.739 4.120 0.198 0.000 0.287 203 V C 0.035 176.068 176.094 -0.100 0.000 1.020 203 V CA -0.728 61.528 62.300 -0.074 0.000 0.850 203 V CB 1.523 33.300 31.823 -0.075 0.000 0.987 203 V HN 0.912 nan 8.190 nan 0.000 0.436 204 E N 3.723 123.871 120.200 -0.087 0.000 2.255 204 E HA 0.411 4.880 4.350 0.198 0.000 0.245 204 E C -0.783 175.766 176.600 -0.085 0.000 0.909 204 E CA -0.799 55.541 56.400 -0.100 0.000 0.747 204 E CB 0.970 30.624 29.700 -0.078 0.000 1.215 204 E HN 0.529 nan 8.360 nan 0.000 0.424 205 K N 1.769 122.105 120.400 -0.107 0.000 2.249 205 K HA 0.318 4.757 4.320 0.198 0.000 0.280 205 K C -0.689 175.879 176.600 -0.052 0.000 1.033 205 K CA 0.085 56.323 56.287 -0.082 0.000 0.946 205 K CB 1.581 34.019 32.500 -0.104 0.000 1.005 205 K HN 0.312 nan 8.250 nan 0.000 0.469 206 T N 0.846 115.396 114.554 -0.007 0.000 2.912 206 T HA 0.637 5.106 4.350 0.198 0.000 0.288 206 T C -1.202 173.554 174.700 0.093 0.000 1.030 206 T CA -0.801 61.331 62.100 0.053 0.000 1.020 206 T CB 1.759 70.656 68.868 0.047 0.000 1.056 206 T HN 0.267 nan 8.240 nan 0.000 0.480 207 V N 0.479 120.508 119.914 0.191 0.000 3.012 207 V HA 0.877 5.116 4.120 0.198 0.000 0.307 207 V C -1.491 174.837 176.094 0.390 0.000 1.166 207 V CA -0.564 61.889 62.300 0.254 0.000 0.974 207 V CB 1.957 33.926 31.823 0.244 0.000 1.040 207 V HN 1.263 nan 8.190 nan 0.000 0.428 208 A N 6.080 129.101 122.820 0.335 0.000 2.515 208 A HA 1.062 5.501 4.320 0.198 0.000 0.296 208 A C -3.043 174.624 177.584 0.138 0.000 1.094 208 A CA -1.461 50.670 52.037 0.157 0.000 0.718 208 A CB 2.150 21.175 19.000 0.041 0.000 1.307 208 A HN 0.643 nan 8.150 nan 0.000 0.408 209 P HA 0.377 nan 4.420 nan 0.000 0.281 209 P C 0.240 177.527 177.300 -0.022 0.000 1.249 209 P CA -0.003 63.023 63.100 -0.123 0.000 0.810 209 P CB 0.368 31.673 31.700 -0.658 0.000 1.008 210 T N 0.000 114.594 114.554 0.067 0.000 3.816 210 T HA 0.000 4.469 4.350 0.198 0.000 0.228 210 T CA 0.000 62.127 62.100 0.046 0.000 1.349 210 T CB 0.000 68.909 68.868 0.069 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658