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 3kx1_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSVDYRKKGY VTPVKNQGQc GSCWAFSSVG ALEGQLKKKT GKLLNLSPQN DATA SEQUENCE LVDcVSENDG cGGGYMTNAF QYVQKNRGID SEDAYPYVGQ EEScMYNPTG DATA SEQUENCE KAAKCRGYRE IPEGNEKALK RAVARVGPVS VAIDASLTSF QFYSKGVYYD DATA SEQUENCE EScNSDNLNH AVLAVGYGIQ KGNKHWIIKN SWGENWGNKG YILMARNKNN DATA SEQUENCE AcGIANLASF PKM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.012 0.000 2.045 3 D CA 0.000 54.006 54.000 0.009 0.000 0.868 3 D CB 0.000 40.810 40.800 0.017 0.000 0.688 4 S N -1.155 114.453 115.700 -0.153 0.000 2.588 4 S HA 0.871 5.323 4.470 -0.029 0.000 0.275 4 S C -1.397 172.862 174.600 -0.568 0.000 1.130 4 S CA -0.721 57.242 58.200 -0.394 0.000 0.855 4 S CB 2.543 65.585 63.200 -0.262 0.000 1.116 4 S HN 0.346 nan 8.310 nan 0.000 0.472 5 V N 0.983 120.386 119.914 -0.851 0.000 2.971 5 V HA 0.735 4.838 4.120 -0.029 0.000 0.309 5 V C -2.191 173.570 176.094 -0.555 0.000 1.130 5 V CA -0.457 61.425 62.300 -0.697 0.000 0.964 5 V CB 2.199 33.525 31.823 -0.828 0.000 1.029 5 V HN 1.141 nan 8.190 nan 0.000 0.427 6 D N 3.766 123.888 120.400 -0.463 0.000 2.473 6 D HA 0.339 4.961 4.640 -0.029 0.000 0.253 6 D C -0.274 175.859 176.300 -0.278 0.000 1.233 6 D CA -0.207 53.629 54.000 -0.274 0.000 0.908 6 D CB 1.312 42.014 40.800 -0.164 0.000 1.170 6 D HN 0.470 nan 8.370 nan 0.000 0.558 7 Y N 2.260 122.492 120.300 -0.113 0.000 2.561 7 Y HA 0.088 4.621 4.550 -0.029 0.000 0.291 7 Y C 2.176 178.081 175.900 0.007 0.000 1.141 7 Y CA 0.568 58.596 58.100 -0.119 0.000 1.303 7 Y CB 0.152 38.520 38.460 -0.153 0.000 1.015 7 Y HN 0.324 nan 8.280 nan 0.000 0.547 8 R N 0.206 120.772 120.500 0.111 0.000 2.096 8 R HA -0.142 4.181 4.340 -0.029 0.000 0.235 8 R C 1.879 178.212 176.300 0.056 0.000 1.127 8 R CA 1.356 57.500 56.100 0.074 0.000 0.968 8 R CB -0.212 30.052 30.300 -0.059 0.000 0.861 8 R HN 0.265 nan 8.270 nan 0.000 0.440 9 K N 0.547 120.950 120.400 0.005 0.000 2.362 9 K HA -0.080 4.223 4.320 -0.029 0.000 0.200 9 K C 1.379 178.008 176.600 0.048 0.000 1.046 9 K CA 0.963 57.252 56.287 0.002 0.000 0.952 9 K CB 0.169 32.640 32.500 -0.049 0.000 0.753 9 K HN 0.106 nan 8.250 nan 0.000 0.466 10 K N -0.681 119.785 120.400 0.110 0.000 2.358 10 K HA 0.084 4.387 4.320 -0.029 0.000 0.197 10 K C 0.545 177.357 176.600 0.354 0.000 1.025 10 K CA 0.413 56.827 56.287 0.211 0.000 1.104 10 K CB 1.121 33.727 32.500 0.177 0.000 0.855 10 K HN 0.249 nan 8.250 nan 0.000 0.531 11 G N 1.091 110.054 108.800 0.271 0.000 2.137 11 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.237 11 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.237 11 G C 0.199 175.224 174.900 0.208 0.000 1.002 11 G CA 0.004 45.221 45.100 0.195 0.000 0.702 11 G HN 0.321 nan 8.290 nan 0.000 0.515 12 Y N -0.576 119.789 120.300 0.109 0.000 2.482 12 Y HA 0.431 4.963 4.550 -0.029 0.000 0.270 12 Y C 1.263 177.205 175.900 0.070 0.000 1.152 12 Y CA 0.215 58.360 58.100 0.075 0.000 1.292 12 Y CB 0.854 39.351 38.460 0.062 0.000 1.070 12 Y HN 0.210 nan 8.280 nan 0.000 0.528 13 V N 0.735 120.792 119.914 0.238 0.000 2.483 13 V HA 0.297 4.399 4.120 -0.029 0.000 0.297 13 V C 0.190 176.380 176.094 0.160 0.000 1.027 13 V CA -1.163 61.258 62.300 0.202 0.000 0.855 13 V CB 1.360 33.330 31.823 0.244 0.000 0.995 13 V HN 0.195 nan 8.190 nan 0.000 0.424 14 T N 3.610 118.244 114.554 0.133 0.000 2.754 14 T HA 0.516 4.848 4.350 -0.029 0.000 0.286 14 T C -2.455 172.322 174.700 0.129 0.000 0.997 14 T CA -1.614 60.552 62.100 0.110 0.000 0.982 14 T CB 0.893 69.811 68.868 0.083 0.000 1.027 14 T HN 0.448 nan 8.240 nan 0.000 0.529 15 P HA 0.221 nan 4.420 nan 0.000 0.270 15 P C -0.428 176.919 177.300 0.077 0.000 1.223 15 P CA -0.608 62.558 63.100 0.110 0.000 0.785 15 P CB 0.189 31.941 31.700 0.086 0.000 0.923 16 V N 2.957 122.901 119.914 0.051 0.000 2.673 16 V HA 0.015 4.117 4.120 -0.029 0.000 0.303 16 V C 0.839 176.906 176.094 -0.045 0.000 1.046 16 V CA 0.591 62.861 62.300 -0.049 0.000 1.126 16 V CB -0.349 31.419 31.823 -0.092 0.000 0.934 16 V HN 0.463 nan 8.190 nan 0.000 0.487 17 K N 3.104 123.428 120.400 -0.127 0.000 2.258 17 K HA 0.470 4.772 4.320 -0.029 0.000 0.236 17 K C -0.488 175.914 176.600 -0.331 0.000 1.008 17 K CA -0.941 55.236 56.287 -0.184 0.000 0.869 17 K CB 1.259 33.658 32.500 -0.168 0.000 1.171 17 K HN 0.542 nan 8.250 nan 0.000 0.447 18 N N 2.048 120.565 118.700 -0.305 0.000 2.531 18 N HA 0.031 4.753 4.740 -0.029 0.000 0.268 18 N C 0.500 175.845 175.510 -0.275 0.000 1.023 18 N CA -0.046 52.865 53.050 -0.231 0.000 0.896 18 N CB 1.277 39.739 38.487 -0.041 0.000 1.233 18 N HN 0.540 nan 8.380 nan 0.000 0.512 19 Q N 2.394 121.926 119.800 -0.446 0.000 2.364 19 Q HA 0.120 4.442 4.340 -0.029 0.000 0.207 19 Q C 0.986 177.109 176.000 0.205 0.000 0.970 19 Q CA 0.784 56.490 55.803 -0.162 0.000 0.888 19 Q CB -0.009 28.630 28.738 -0.164 0.000 0.951 19 Q HN 0.661 nan 8.270 nan 0.000 0.469 20 G N 1.625 110.479 108.800 0.090 0.000 2.552 20 G HA2 -0.439 3.504 3.960 -0.029 0.000 0.265 20 G HA3 -0.439 3.504 3.960 -0.029 0.000 0.265 20 G C 0.229 175.153 174.900 0.041 0.000 1.234 20 G CA 0.359 45.502 45.100 0.070 0.000 0.944 20 G HN 0.407 nan 8.290 nan 0.000 0.568 21 Q N -0.500 119.318 119.800 0.030 0.000 2.488 21 Q HA 0.140 4.462 4.340 -0.029 0.000 0.211 21 Q C 1.577 177.605 176.000 0.046 0.000 0.967 21 Q CA 1.226 57.034 55.803 0.009 0.000 0.926 21 Q CB -0.623 28.113 28.738 -0.003 0.000 0.992 21 Q HN 1.007 nan 8.270 nan 0.000 0.506 22 c N -0.077 118.584 118.600 0.102 0.000 2.452 22 c HA 0.690 5.243 4.570 -0.029 0.000 0.379 22 c C 1.407 175.594 174.090 0.161 0.000 1.275 22 c CA -0.330 56.078 56.329 0.131 0.000 2.056 22 c CB 0.212 42.828 42.510 0.177 0.000 2.506 22 c HN 0.591 nan 8.230 nan 0.000 0.560 23 G N 4.136 113.030 108.800 0.156 0.000 3.180 23 G HA2 0.216 4.158 3.960 -0.029 0.000 0.252 23 G HA3 0.216 4.158 3.960 -0.029 0.000 0.252 23 G C 0.861 175.924 174.900 0.271 0.000 0.871 23 G CA 0.491 45.709 45.100 0.198 0.000 1.979 23 G HN 1.163 nan 8.290 nan 0.000 0.624 24 S N -1.344 114.449 115.700 0.154 0.000 2.593 24 S HA -0.056 4.397 4.470 -0.029 0.000 0.236 24 S C 2.233 176.691 174.600 -0.238 0.000 0.991 24 S CA 0.324 58.410 58.200 -0.190 0.000 0.963 24 S CB -0.829 62.312 63.200 -0.098 0.000 0.865 24 S HN 0.785 nan 8.310 nan 0.000 0.488 25 C N 1.829 121.148 119.300 0.030 0.000 2.385 25 C HA -0.165 4.278 4.460 -0.029 0.000 0.275 25 C C 2.703 177.617 174.990 -0.126 0.000 1.199 25 C CA 0.988 59.987 59.018 -0.031 0.000 1.782 25 C CB -2.186 25.487 27.740 -0.112 0.000 2.068 25 C HN 0.878 nan 8.230 nan 0.000 0.471 26 W N 2.398 123.626 121.300 -0.121 0.000 2.342 26 W HA 0.017 4.661 4.660 -0.028 0.000 0.297 26 W C 2.220 178.623 176.519 -0.193 0.000 1.213 26 W CA 1.422 58.655 57.345 -0.187 0.000 1.251 26 W CB -1.505 27.825 29.460 -0.217 0.000 1.136 26 W HN 0.518 nan 8.180 nan 0.000 0.526 27 A N 0.661 122.806 122.820 -1.126 0.000 1.929 27 A HA -0.026 4.276 4.320 -0.029 0.000 0.216 27 A C 1.854 179.028 177.584 -0.684 0.000 1.176 27 A CA 1.201 52.578 52.037 -1.100 0.000 0.628 27 A CB -1.285 16.776 19.000 -1.566 0.000 0.816 27 A HN 0.212 nan 8.150 nan 0.000 0.444 28 F N -0.094 119.573 119.950 -0.472 0.000 2.146 28 F HA -0.104 4.400 4.527 -0.038 0.000 0.298 28 F C 2.930 178.599 175.800 -0.218 0.000 1.096 28 F CA 1.439 59.243 58.000 -0.326 0.000 1.275 28 F CB -0.547 38.255 39.000 -0.329 0.000 1.008 28 F HN 0.239 nan 8.300 nan 0.000 0.480 29 S N -0.331 115.343 115.700 -0.044 0.000 2.359 29 S HA -0.233 4.220 4.470 -0.029 0.000 0.222 29 S C 2.397 177.002 174.600 0.008 0.000 1.038 29 S CA 2.038 60.215 58.200 -0.037 0.000 1.051 29 S CB -0.625 62.533 63.200 -0.069 0.000 0.944 29 S HN 0.331 nan 8.310 nan 0.000 0.433 30 S N 1.014 116.673 115.700 -0.069 0.000 2.353 30 S HA -0.148 4.304 4.470 -0.029 0.000 0.222 30 S C 2.073 176.749 174.600 0.126 0.000 1.035 30 S CA 1.673 59.859 58.200 -0.024 0.000 1.025 30 S CB -0.941 62.114 63.200 -0.242 0.000 0.902 30 S HN 0.717 nan 8.310 nan 0.000 0.440 31 V N 1.054 120.949 119.914 -0.033 0.000 2.407 31 V HA -0.042 4.060 4.120 -0.029 0.000 0.248 31 V C 2.225 178.345 176.094 0.043 0.000 1.055 31 V CA 2.029 64.317 62.300 -0.020 0.000 1.049 31 V CB -1.697 30.036 31.823 -0.150 0.000 0.662 31 V HN 0.430 nan 8.190 nan 0.000 0.455 32 G N 0.021 108.853 108.800 0.054 0.000 2.421 32 G HA2 -0.123 3.820 3.960 -0.029 0.000 0.216 32 G HA3 -0.123 3.820 3.960 -0.029 0.000 0.216 32 G C 1.756 176.719 174.900 0.106 0.000 1.171 32 G CA 1.300 46.449 45.100 0.082 0.000 0.775 32 G HN 0.906 nan 8.290 nan 0.000 0.543 33 A N 0.569 123.481 122.820 0.154 0.000 1.902 33 A HA 0.087 4.389 4.320 -0.029 0.000 0.217 33 A C 2.453 180.102 177.584 0.108 0.000 1.181 33 A CA 1.310 53.445 52.037 0.163 0.000 0.623 33 A CB -0.453 18.730 19.000 0.304 0.000 0.818 33 A HN 0.349 nan 8.150 nan 0.000 0.443 34 L N -0.717 120.597 121.223 0.151 0.000 2.012 34 L HA -0.259 4.064 4.340 -0.029 0.000 0.210 34 L C 2.637 179.533 176.870 0.043 0.000 1.073 34 L CA 1.915 56.808 54.840 0.088 0.000 0.748 34 L CB -0.616 41.523 42.059 0.134 0.000 0.891 34 L HN 0.477 nan 8.230 nan 0.000 0.431 35 E N -0.154 120.074 120.200 0.046 0.000 2.038 35 E HA -0.207 4.125 4.350 -0.029 0.000 0.195 35 E C 2.209 178.804 176.600 -0.009 0.000 1.000 35 E CA 1.164 57.578 56.400 0.022 0.000 0.803 35 E CB -0.451 29.273 29.700 0.040 0.000 0.750 35 E HN 0.562 nan 8.360 nan 0.000 0.448 36 G N 1.066 109.881 108.800 0.026 0.000 2.513 36 G HA2 -0.322 3.621 3.960 -0.029 0.000 0.219 36 G HA3 -0.322 3.621 3.960 -0.029 0.000 0.219 36 G C 1.524 176.397 174.900 -0.046 0.000 1.160 36 G CA 0.829 45.954 45.100 0.040 0.000 0.767 36 G HN 0.120 nan 8.290 nan 0.000 0.571 37 Q N -0.404 119.381 119.800 -0.024 0.000 2.172 37 Q HA 0.063 4.386 4.340 -0.029 0.000 0.200 37 Q C 2.599 178.559 176.000 -0.066 0.000 0.964 37 Q CA 0.454 56.236 55.803 -0.035 0.000 0.855 37 Q CB -0.588 28.140 28.738 -0.016 0.000 0.918 37 Q HN 0.444 nan 8.270 nan 0.000 0.444 38 L N 1.302 122.486 121.223 -0.064 0.000 2.042 38 L HA -0.212 4.111 4.340 -0.029 0.000 0.210 38 L C 2.227 179.020 176.870 -0.129 0.000 1.076 38 L CA 1.852 56.652 54.840 -0.068 0.000 0.749 38 L CB -0.428 41.607 42.059 -0.039 0.000 0.893 38 L HN 0.048 nan 8.230 nan 0.000 0.432 39 K N -0.268 119.991 120.400 -0.236 0.000 2.062 39 K HA -0.188 4.115 4.320 -0.029 0.000 0.205 39 K C 2.183 178.518 176.600 -0.442 0.000 1.051 39 K CA 1.567 57.618 56.287 -0.394 0.000 0.941 39 K CB -0.231 31.883 32.500 -0.645 0.000 0.719 39 K HN 0.097 nan 8.250 nan 0.000 0.440 40 K N 0.973 121.118 120.400 -0.424 0.000 2.032 40 K HA -0.148 4.154 4.320 -0.029 0.000 0.209 40 K C 2.061 178.628 176.600 -0.056 0.000 1.048 40 K CA 1.891 58.101 56.287 -0.129 0.000 0.927 40 K CB -0.166 32.363 32.500 0.048 0.000 0.712 40 K HN 0.205 nan 8.250 nan 0.000 0.441 41 K N -1.065 119.298 120.400 -0.061 0.000 2.137 41 K HA -0.053 4.249 4.320 -0.029 0.000 0.202 41 K C 1.517 178.098 176.600 -0.032 0.000 1.052 41 K CA 1.636 57.905 56.287 -0.030 0.000 0.961 41 K CB 0.088 32.575 32.500 -0.022 0.000 0.741 41 K HN 0.382 nan 8.250 nan 0.000 0.452 42 T N -4.512 110.010 114.554 -0.053 0.000 2.985 42 T HA 0.253 4.586 4.350 -0.029 0.000 0.254 42 T C 1.293 175.966 174.700 -0.045 0.000 1.021 42 T CA 0.530 62.606 62.100 -0.040 0.000 0.957 42 T CB 0.752 69.598 68.868 -0.036 0.000 1.047 42 T HN 0.350 nan 8.240 nan 0.000 0.511 43 G N 2.168 110.924 108.800 -0.073 0.000 2.205 43 G HA2 -0.261 3.681 3.960 -0.029 0.000 0.261 43 G HA3 -0.261 3.681 3.960 -0.029 0.000 0.261 43 G C -0.054 174.803 174.900 -0.072 0.000 0.980 43 G CA 0.591 45.651 45.100 -0.067 0.000 0.632 43 G HN 1.014 nan 8.290 nan 0.000 0.533 44 K N -0.695 119.659 120.400 -0.075 0.000 2.482 44 K HA 0.848 5.150 4.320 -0.029 0.000 0.257 44 K C -0.446 176.112 176.600 -0.070 0.000 0.969 44 K CA -1.125 55.126 56.287 -0.061 0.000 0.842 44 K CB 2.287 34.770 32.500 -0.028 0.000 1.359 44 K HN 0.729 nan 8.250 nan 0.000 0.441 45 L N -0.866 120.326 121.223 -0.052 0.000 2.194 45 L HA 0.799 5.122 4.340 -0.029 0.000 0.248 45 L C -1.018 175.849 176.870 -0.006 0.000 1.071 45 L CA -1.115 53.704 54.840 -0.036 0.000 0.901 45 L CB 0.855 42.884 42.059 -0.049 0.000 1.497 45 L HN 0.899 nan 8.230 nan 0.000 0.442 46 L N -2.258 118.969 121.223 0.006 0.000 2.622 46 L HA 0.644 4.966 4.340 -0.029 0.000 0.258 46 L C -1.226 175.660 176.870 0.026 0.000 0.996 46 L CA -0.912 53.940 54.840 0.020 0.000 0.858 46 L CB 1.996 44.068 42.059 0.022 0.000 1.449 46 L HN 0.630 nan 8.230 nan 0.000 0.411 47 N N 2.414 121.135 118.700 0.033 0.000 2.359 47 N HA 0.257 4.980 4.740 -0.029 0.000 0.261 47 N C -0.665 174.857 175.510 0.021 0.000 1.267 47 N CA 0.397 53.466 53.050 0.032 0.000 0.864 47 N CB 0.521 39.033 38.487 0.041 0.000 1.063 47 N HN 0.492 nan 8.380 nan 0.000 0.474 48 L N 0.349 121.573 121.223 0.002 0.000 2.387 48 L HA 0.301 4.624 4.340 -0.029 0.000 0.266 48 L C 1.036 177.866 176.870 -0.067 0.000 1.059 48 L CA -0.802 54.032 54.840 -0.010 0.000 0.801 48 L CB 1.106 43.165 42.059 -0.001 0.000 1.223 48 L HN 0.377 nan 8.230 nan 0.000 0.456 49 S N 1.960 117.617 115.700 -0.072 0.000 2.411 49 S HA 0.238 4.690 4.470 -0.029 0.000 0.304 49 S C -1.395 173.022 174.600 -0.306 0.000 1.098 49 S CA -1.601 56.510 58.200 -0.148 0.000 1.068 49 S CB 0.557 63.695 63.200 -0.103 0.000 1.032 49 S HN 0.353 nan 8.310 nan 0.000 0.511 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C 1.260 178.265 177.300 -0.491 0.000 1.148 50 P CA 0.975 63.643 63.100 -0.720 0.000 0.828 50 P CB 0.284 31.115 31.700 -1.448 0.000 0.783 51 Q N 0.609 120.230 119.800 -0.299 0.000 2.079 51 Q HA -0.125 4.198 4.340 -0.029 0.000 0.200 51 Q C 2.206 177.818 176.000 -0.647 0.000 0.974 51 Q CA 1.724 57.361 55.803 -0.275 0.000 0.840 51 Q CB -1.312 27.372 28.738 -0.089 0.000 0.898 51 Q HN 0.231 nan 8.270 nan 0.000 0.430 52 N N -1.065 117.002 118.700 -1.056 0.000 2.069 52 N HA -0.219 4.503 4.740 -0.029 0.000 0.196 52 N C 1.566 176.815 175.510 -0.436 0.000 1.024 52 N CA 1.545 54.066 53.050 -0.882 0.000 0.869 52 N CB -0.117 38.109 38.487 -0.434 0.000 1.035 52 N HN 0.261 nan 8.380 nan 0.000 0.434 53 L N -0.038 120.953 121.223 -0.386 0.000 2.027 53 L HA -0.126 4.196 4.340 -0.029 0.000 0.206 53 L C 2.373 179.163 176.870 -0.134 0.000 1.074 53 L CA 0.691 55.341 54.840 -0.316 0.000 0.745 53 L CB -0.558 41.308 42.059 -0.322 0.000 0.898 53 L HN 0.098 nan 8.230 nan 0.000 0.433 54 V N 0.195 119.970 119.914 -0.231 0.000 2.282 54 V HA -0.321 3.782 4.120 -0.029 0.000 0.249 54 V C 2.027 178.139 176.094 0.029 0.000 1.057 54 V CA 2.135 64.429 62.300 -0.010 0.000 1.032 54 V CB -0.576 31.201 31.823 -0.076 0.000 0.645 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 D N -1.185 119.180 120.400 -0.059 0.000 2.234 55 D HA -0.059 4.563 4.640 -0.029 0.000 0.205 55 D C 1.852 178.138 176.300 -0.022 0.000 0.962 55 D CA 1.333 55.336 54.000 0.005 0.000 0.855 55 D CB -0.137 40.727 40.800 0.107 0.000 0.951 55 D HN 0.509 nan 8.370 nan 0.000 0.500 56 c N -0.044 118.463 118.600 -0.155 0.000 3.097 56 c HA 0.193 4.745 4.570 -0.029 0.000 0.335 56 c C 0.981 174.810 174.090 -0.436 0.000 1.283 56 c CA -0.423 55.761 56.329 -0.242 0.000 1.778 56 c CB 0.308 42.679 42.510 -0.232 0.000 2.365 56 c HN -0.020 nan 8.230 nan 0.000 0.627 57 V N 3.540 123.156 119.914 -0.496 0.000 2.302 57 V HA 0.068 4.171 4.120 -0.029 0.000 0.244 57 V C 1.512 177.520 176.094 -0.143 0.000 1.160 57 V CA 0.895 63.008 62.300 -0.313 0.000 1.127 57 V CB -0.543 31.151 31.823 -0.216 0.000 1.253 57 V HN 0.684 nan 8.190 nan 0.000 0.496 58 S N 2.507 118.160 115.700 -0.078 0.000 2.423 58 S HA -0.172 4.281 4.470 -0.029 0.000 0.231 58 S C 1.380 175.939 174.600 -0.069 0.000 1.014 58 S CA 0.992 59.163 58.200 -0.049 0.000 0.965 58 S CB -0.243 62.952 63.200 -0.009 0.000 0.785 58 S HN 0.781 nan 8.310 nan 0.000 0.495 59 E N 1.426 121.579 120.200 -0.079 0.000 2.418 59 E HA 0.063 4.395 4.350 -0.029 0.000 0.197 59 E C 0.437 176.941 176.600 -0.161 0.000 1.026 59 E CA 0.240 56.585 56.400 -0.093 0.000 0.862 59 E CB -0.166 29.491 29.700 -0.072 0.000 0.799 59 E HN 0.700 nan 8.360 nan 0.000 0.518 60 N N 0.185 118.729 118.700 -0.261 0.000 2.538 60 N HA 0.068 4.790 4.740 -0.029 0.000 0.292 60 N C -0.147 175.189 175.510 -0.290 0.000 1.262 60 N CA -0.498 52.282 53.050 -0.451 0.000 0.976 60 N CB 0.699 38.568 38.487 -1.029 0.000 1.161 60 N HN -0.156 nan 8.380 nan 0.000 0.598 61 D N -0.721 119.495 120.400 -0.307 0.000 2.559 61 D HA 0.237 4.859 4.640 -0.029 0.000 0.234 61 D C 0.956 177.257 176.300 0.002 0.000 1.226 61 D CA -0.000 53.924 54.000 -0.126 0.000 0.830 61 D CB -0.358 40.367 40.800 -0.127 0.000 1.028 61 D HN 0.755 nan 8.370 nan 0.000 0.492 62 G N 0.377 109.238 108.800 0.101 0.000 2.672 62 G HA2 -0.441 3.501 3.960 -0.029 0.000 0.332 62 G HA3 -0.441 3.501 3.960 -0.029 0.000 0.332 62 G C 1.487 176.604 174.900 0.362 0.000 1.213 62 G CA 0.612 45.881 45.100 0.282 0.000 0.980 62 G HN 0.434 nan 8.290 nan 0.000 0.548 63 c N 2.218 120.938 118.600 0.199 0.000 2.539 63 c HA 0.457 5.009 4.570 -0.029 0.000 0.271 63 c C 2.446 176.624 174.090 0.147 0.000 1.412 63 c CA 0.773 57.209 56.329 0.178 0.000 1.729 63 c CB -1.068 41.506 42.510 0.106 0.000 1.739 63 c HN 1.044 nan 8.230 nan 0.000 0.570 64 G N -0.192 108.674 108.800 0.110 0.000 3.523 64 G HA2 0.492 4.434 3.960 -0.029 0.000 0.270 64 G HA3 0.492 4.434 3.960 -0.029 0.000 0.270 64 G C 0.617 175.521 174.900 0.005 0.000 1.134 64 G CA 0.732 45.861 45.100 0.048 0.000 0.825 64 G HN 0.815 nan 8.290 nan 0.000 0.534 65 G N -1.777 107.066 108.800 0.072 0.000 2.603 65 G HA2 0.509 4.452 3.960 -0.029 0.000 0.686 65 G HA3 0.509 4.452 3.960 -0.029 0.000 0.686 65 G C -0.061 174.438 174.900 -0.669 0.000 1.286 65 G CA -0.348 44.686 45.100 -0.111 0.000 0.871 65 G HN 1.774 nan 8.290 nan 0.000 0.568 66 G N -1.621 106.548 108.800 -1.052 0.000 2.338 66 G HA2 0.649 4.591 3.960 -0.029 0.000 0.295 66 G HA3 0.649 4.591 3.960 -0.029 0.000 0.295 66 G C -1.474 172.807 174.900 -1.031 0.000 1.461 66 G CA -0.458 43.758 45.100 -1.475 0.000 0.817 66 G HN 1.187 nan 8.290 nan 0.000 0.556 67 Y N 0.305 120.241 120.300 -0.607 0.000 2.361 67 Y HA 0.463 4.996 4.550 -0.028 0.000 0.332 67 Y C 1.773 177.478 175.900 -0.325 0.000 1.101 67 Y CA -0.830 57.058 58.100 -0.352 0.000 1.137 67 Y CB 1.991 40.268 38.460 -0.304 0.000 1.207 67 Y HN 0.451 nan 8.280 nan 0.000 0.463 68 M N 0.245 119.763 119.600 -0.135 0.000 2.117 68 M HA -0.161 4.302 4.480 -0.029 0.000 0.262 68 M C 2.250 178.099 176.300 -0.752 0.000 1.065 68 M CA 2.099 57.136 55.300 -0.437 0.000 1.114 68 M CB -1.020 31.337 32.600 -0.404 0.000 1.361 68 M HN 0.857 nan 8.290 nan 0.000 0.408 69 T N -1.302 112.954 114.554 -0.497 0.000 2.699 69 T HA -0.212 4.121 4.350 -0.029 0.000 0.268 69 T C 1.635 176.032 174.700 -0.505 0.000 1.036 69 T CA 2.125 63.812 62.100 -0.687 0.000 1.147 69 T CB -1.164 67.237 68.868 -0.779 0.000 0.862 69 T HN 0.543 nan 8.240 nan 0.000 0.446 70 N N 1.796 120.312 118.700 -0.307 0.000 2.166 70 N HA 0.033 4.756 4.740 -0.029 0.000 0.186 70 N C 2.346 177.799 175.510 -0.096 0.000 1.019 70 N CA 0.902 53.849 53.050 -0.172 0.000 0.856 70 N CB -0.352 38.034 38.487 -0.168 0.000 0.993 70 N HN 0.586 nan 8.380 nan 0.000 0.426 71 A N 0.962 123.683 122.820 -0.165 0.000 1.898 71 A HA -0.097 4.205 4.320 -0.029 0.000 0.216 71 A C 1.647 179.280 177.584 0.081 0.000 1.181 71 A CA 1.099 53.117 52.037 -0.031 0.000 0.620 71 A CB -0.636 18.331 19.000 -0.055 0.000 0.819 71 A HN 0.155 nan 8.150 nan 0.000 0.442 72 F N 0.464 120.424 119.950 0.017 0.000 2.146 72 F HA -0.145 4.365 4.527 -0.028 0.000 0.298 72 F C 2.703 178.544 175.800 0.069 0.000 1.096 72 F CA 1.121 59.139 58.000 0.030 0.000 1.275 72 F CB -1.091 37.895 39.000 -0.024 0.000 1.008 72 F HN 0.309 nan 8.300 nan 0.000 0.480 73 Q N -0.900 119.041 119.800 0.234 0.000 2.096 73 Q HA -0.272 4.050 4.340 -0.029 0.000 0.204 73 Q C 2.215 178.289 176.000 0.123 0.000 0.982 73 Q CA 2.129 58.044 55.803 0.186 0.000 0.850 73 Q CB -0.901 27.922 28.738 0.142 0.000 0.901 73 Q HN 0.571 nan 8.270 nan 0.000 0.422 74 Y N 1.262 121.577 120.300 0.026 0.000 2.128 74 Y HA -0.245 4.289 4.550 -0.026 0.000 0.284 74 Y C 2.122 178.013 175.900 -0.015 0.000 1.154 74 Y CA 1.404 59.500 58.100 -0.006 0.000 1.149 74 Y CB -0.272 38.175 38.460 -0.021 0.000 0.976 74 Y HN -0.169 nan 8.280 nan 0.000 0.505 75 V N 1.323 121.219 119.914 -0.031 0.000 2.407 75 V HA -0.342 3.760 4.120 -0.029 0.000 0.248 75 V C 2.435 178.435 176.094 -0.157 0.000 1.055 75 V CA 2.192 64.410 62.300 -0.135 0.000 1.049 75 V CB -0.986 30.901 31.823 0.106 0.000 0.662 75 V HN 0.571 nan 8.190 nan 0.000 0.455 76 Q N 0.717 120.484 119.800 -0.055 0.000 1.975 76 Q HA -0.301 4.022 4.340 -0.029 0.000 0.205 76 Q C 2.421 178.362 176.000 -0.098 0.000 0.990 76 Q CA 2.433 58.211 55.803 -0.041 0.000 0.845 76 Q CB -0.288 28.465 28.738 0.025 0.000 0.913 76 Q HN 0.565 nan 8.270 nan 0.000 0.420 77 K N -0.087 120.244 120.400 -0.116 0.000 2.063 77 K HA -0.221 4.081 4.320 -0.029 0.000 0.208 77 K C 1.851 178.325 176.600 -0.210 0.000 1.048 77 K CA 1.676 57.886 56.287 -0.129 0.000 0.928 77 K CB -0.165 32.276 32.500 -0.098 0.000 0.713 77 K HN 0.206 nan 8.250 nan 0.000 0.442 78 N N 0.564 119.019 118.700 -0.408 0.000 2.453 78 N HA -0.096 4.626 4.740 -0.029 0.000 0.183 78 N C -0.456 174.874 175.510 -0.299 0.000 1.041 78 N CA 0.732 53.477 53.050 -0.510 0.000 0.900 78 N CB 0.131 37.957 38.487 -1.102 0.000 0.961 78 N HN 0.157 nan 8.380 nan 0.000 0.443 79 R N -2.408 117.974 120.500 -0.195 0.000 3.878 79 R HA -0.139 4.184 4.340 -0.029 0.000 0.330 79 R C 0.074 176.354 176.300 -0.034 0.000 1.186 79 R CA 0.474 56.526 56.100 -0.080 0.000 0.885 79 R CB -2.189 28.095 30.300 -0.028 0.000 1.377 79 R HN 0.384 nan 8.270 nan 0.000 0.523 80 G N -0.386 108.354 108.800 -0.101 0.000 2.328 80 G HA2 0.438 4.380 3.960 -0.029 0.000 0.299 80 G HA3 0.438 4.380 3.960 -0.029 0.000 0.299 80 G C -1.677 173.211 174.900 -0.020 0.000 1.435 80 G CA -0.490 44.619 45.100 0.014 0.000 0.865 80 G HN 0.079 nan 8.290 nan 0.000 0.601 81 I N 0.492 121.151 120.570 0.148 0.000 2.619 81 I HA 0.399 4.551 4.170 -0.029 0.000 0.292 81 I C -0.993 175.300 176.117 0.293 0.000 1.100 81 I CA -0.942 60.488 61.300 0.216 0.000 1.043 81 I CB 1.968 40.052 38.000 0.141 0.000 1.239 81 I HN 0.485 nan 8.210 nan 0.000 0.420 82 D N 4.504 125.128 120.400 0.374 0.000 2.357 82 D HA 0.154 4.776 4.640 -0.029 0.000 0.242 82 D C 0.120 176.508 176.300 0.146 0.000 1.153 82 D CA 0.186 54.338 54.000 0.253 0.000 0.918 82 D CB 1.322 42.311 40.800 0.315 0.000 1.181 82 D HN 0.580 nan 8.370 nan 0.000 0.435 83 S N 0.186 115.953 115.700 0.111 0.000 2.600 83 S HA 0.025 4.478 4.470 -0.029 0.000 0.265 83 S C 1.162 175.813 174.600 0.084 0.000 1.325 83 S CA -0.491 57.755 58.200 0.077 0.000 1.002 83 S CB 1.583 64.819 63.200 0.061 0.000 0.921 83 S HN 0.447 nan 8.310 nan 0.000 0.554 84 E N 1.029 121.263 120.200 0.057 0.000 2.085 84 E HA -0.202 4.130 4.350 -0.029 0.000 0.194 84 E C 1.127 177.783 176.600 0.094 0.000 0.994 84 E CA 2.139 58.578 56.400 0.065 0.000 0.801 84 E CB -0.508 29.221 29.700 0.048 0.000 0.743 84 E HN 0.734 nan 8.360 nan 0.000 0.453 85 D N -0.236 120.209 120.400 0.075 0.000 2.144 85 D HA -0.085 4.537 4.640 -0.029 0.000 0.200 85 D C 1.726 178.067 176.300 0.069 0.000 0.978 85 D CA 1.535 55.575 54.000 0.067 0.000 0.833 85 D CB -0.371 40.458 40.800 0.049 0.000 0.961 85 D HN 0.361 nan 8.370 nan 0.000 0.470 86 A N -0.625 122.242 122.820 0.078 0.000 1.970 86 A HA -0.122 4.180 4.320 -0.029 0.000 0.216 86 A C 0.598 178.252 177.584 0.116 0.000 1.170 86 A CA 0.760 52.839 52.037 0.070 0.000 0.645 86 A CB -0.112 18.924 19.000 0.060 0.000 0.816 86 A HN 0.236 nan 8.150 nan 0.000 0.447 87 Y N 0.789 121.103 120.300 0.023 0.000 2.705 87 Y HA 0.390 4.914 4.550 -0.044 0.000 0.355 87 Y C -2.923 173.002 175.900 0.041 0.000 1.039 87 Y CA -3.781 54.337 58.100 0.030 0.000 1.233 87 Y CB 1.149 39.639 38.460 0.050 0.000 1.103 87 Y HN 0.112 nan 8.280 nan 0.000 0.624 88 P HA 0.095 nan 4.420 nan 0.000 0.276 88 P C -1.071 176.360 177.300 0.219 0.000 1.252 88 P CA -0.213 63.008 63.100 0.202 0.000 0.802 88 P CB 1.332 33.113 31.700 0.134 0.000 1.035 89 Y N 1.816 122.152 120.300 0.061 0.000 2.393 89 Y HA 0.244 4.806 4.550 0.021 0.000 0.338 89 Y C 1.069 177.006 175.900 0.061 0.000 1.029 89 Y CA 0.053 58.176 58.100 0.038 0.000 1.239 89 Y CB 0.473 38.963 38.460 0.050 0.000 1.170 89 Y HN 0.157 nan 8.280 nan 0.000 0.515 90 V N 2.476 122.106 119.914 -0.472 0.000 3.477 90 V HA 0.389 4.492 4.120 -0.029 0.000 0.297 90 V C 1.132 176.925 176.094 -0.503 0.000 1.433 90 V CA 0.395 62.485 62.300 -0.350 0.000 1.052 90 V CB 0.034 31.767 31.823 -0.149 0.000 0.895 90 V HN 1.217 nan 8.190 nan 0.000 0.438 91 G N 0.998 109.171 108.800 -1.045 0.000 2.155 91 G HA2 -0.277 3.666 3.960 -0.029 0.000 0.257 91 G HA3 -0.277 3.666 3.960 -0.029 0.000 0.257 91 G C 0.032 174.799 174.900 -0.222 0.000 0.983 91 G CA 0.879 45.618 45.100 -0.603 0.000 0.676 91 G HN 1.251 nan 8.290 nan 0.000 0.528 92 Q N -1.257 118.426 119.800 -0.195 0.000 2.418 92 Q HA 0.674 4.996 4.340 -0.029 0.000 0.282 92 Q C -0.786 175.188 176.000 -0.043 0.000 1.044 92 Q CA -1.037 54.721 55.803 -0.074 0.000 0.813 92 Q CB 1.543 30.249 28.738 -0.055 0.000 1.428 92 Q HN 0.247 nan 8.270 nan 0.000 0.402 93 E N 1.038 121.238 120.200 -0.000 0.000 2.338 93 E HA 0.106 4.438 4.350 -0.029 0.000 0.272 93 E C -0.716 175.897 176.600 0.021 0.000 1.029 93 E CA 0.111 56.523 56.400 0.021 0.000 0.872 93 E CB 0.733 30.456 29.700 0.038 0.000 1.015 93 E HN 0.455 nan 8.360 nan 0.000 0.417 94 E N 1.517 121.742 120.200 0.042 0.000 2.431 94 E HA 0.217 4.550 4.350 -0.029 0.000 0.268 94 E C -0.767 175.873 176.600 0.067 0.000 0.953 94 E CA -0.806 55.623 56.400 0.048 0.000 0.810 94 E CB 1.369 31.103 29.700 0.056 0.000 1.369 94 E HN 0.595 nan 8.360 nan 0.000 0.440 95 S N -0.481 115.254 115.700 0.059 0.000 2.568 95 S HA 0.025 4.477 4.470 -0.029 0.000 0.282 95 S C 0.620 175.289 174.600 0.115 0.000 1.338 95 S CA -0.798 57.442 58.200 0.067 0.000 1.045 95 S CB 0.421 63.648 63.200 0.045 0.000 0.873 95 S HN 0.619 nan 8.310 nan 0.000 0.516 96 c N 5.237 123.914 118.600 0.128 0.000 2.648 96 c HA 0.274 4.826 4.570 -0.029 0.000 0.406 96 c C 0.652 174.861 174.090 0.199 0.000 1.406 96 c CA -0.311 56.141 56.329 0.204 0.000 1.610 96 c CB -1.581 41.032 42.510 0.172 0.000 2.451 96 c HN 0.862 nan 8.230 nan 0.000 0.608 97 M N 6.820 126.563 119.600 0.239 0.000 2.809 97 M HA 0.129 4.591 4.480 -0.029 0.000 0.388 97 M C -0.284 176.010 176.300 -0.009 0.000 1.248 97 M CA -0.384 54.911 55.300 -0.009 0.000 0.885 97 M CB -0.621 31.835 32.600 -0.240 0.000 1.386 97 M HN 0.863 nan 8.290 nan 0.000 0.509 98 Y N 2.149 122.592 120.300 0.237 0.000 2.620 98 Y HA 0.147 4.677 4.550 -0.032 0.000 0.330 98 Y C -0.072 175.899 175.900 0.119 0.000 1.186 98 Y CA 0.762 59.036 58.100 0.290 0.000 1.467 98 Y CB 0.374 39.029 38.460 0.325 0.000 1.262 98 Y HN 0.293 nan 8.280 nan 0.000 0.550 99 N N 7.911 126.149 118.700 -0.770 0.000 2.399 99 N HA 0.342 5.065 4.740 -0.029 0.000 0.284 99 N C -2.323 172.687 175.510 -0.834 0.000 1.025 99 N CA -2.569 50.097 53.050 -0.640 0.000 0.885 99 N CB 2.108 40.415 38.487 -0.300 0.000 1.339 99 N HN 0.351 nan 8.380 nan 0.000 0.487 100 P HA -0.101 nan 4.420 nan 0.000 0.226 100 P C 0.881 178.110 177.300 -0.119 0.000 1.146 100 P CA 1.170 64.135 63.100 -0.225 0.000 0.773 100 P CB -0.005 31.697 31.700 0.003 0.000 0.772 101 T N -4.058 110.414 114.554 -0.137 0.000 2.995 101 T HA 0.038 4.371 4.350 -0.029 0.000 0.269 101 T C 1.970 176.634 174.700 -0.061 0.000 1.091 101 T CA 1.126 63.182 62.100 -0.074 0.000 1.128 101 T CB -1.154 67.675 68.868 -0.065 0.000 0.891 101 T HN 0.114 nan 8.240 nan 0.000 0.492 102 G N 0.649 109.394 108.800 -0.091 0.000 3.141 102 G HA2 0.132 4.075 3.960 -0.029 0.000 0.218 102 G HA3 0.132 4.075 3.960 -0.029 0.000 0.218 102 G C 0.351 175.266 174.900 0.025 0.000 1.170 102 G CA -0.614 44.469 45.100 -0.029 0.000 0.769 102 G HN 0.538 nan 8.290 nan 0.000 0.546 103 K N 0.843 121.261 120.400 0.030 0.000 2.472 103 K HA 0.303 4.605 4.320 -0.029 0.000 0.280 103 K C 0.815 177.465 176.600 0.082 0.000 1.028 103 K CA 0.369 56.722 56.287 0.110 0.000 1.045 103 K CB 0.716 33.293 32.500 0.128 0.000 0.902 103 K HN 0.044 nan 8.250 nan 0.000 0.478 104 A N 3.327 126.203 122.820 0.093 0.000 2.427 104 A HA 0.409 4.711 4.320 -0.029 0.000 0.225 104 A C -0.190 177.426 177.584 0.054 0.000 1.257 104 A CA 0.469 52.543 52.037 0.062 0.000 0.985 104 A CB 0.634 19.668 19.000 0.058 0.000 1.136 104 A HN 0.709 nan 8.150 nan 0.000 0.538 105 A N -0.328 122.532 122.820 0.067 0.000 2.606 105 A HA 0.715 5.018 4.320 -0.029 0.000 0.293 105 A C -1.024 176.592 177.584 0.053 0.000 1.082 105 A CA -0.596 51.471 52.037 0.050 0.000 0.685 105 A CB 1.133 20.162 19.000 0.049 0.000 1.284 105 A HN 0.111 nan 8.150 nan 0.000 0.408 106 K N -0.705 119.716 120.400 0.035 0.000 2.433 106 K HA 0.741 5.044 4.320 -0.029 0.000 0.252 106 K C -1.561 175.051 176.600 0.020 0.000 1.015 106 K CA -0.582 55.720 56.287 0.025 0.000 0.860 106 K CB 2.278 34.788 32.500 0.018 0.000 1.359 106 K HN 0.769 nan 8.250 nan 0.000 0.452 107 C N 1.272 120.581 119.300 0.014 0.000 2.701 107 C HA 0.421 4.864 4.460 -0.029 0.000 0.336 107 C C -0.389 174.606 174.990 0.008 0.000 1.123 107 C CA -0.628 58.399 59.018 0.016 0.000 1.326 107 C CB 0.599 28.371 27.740 0.053 0.000 1.833 107 C HN 0.966 nan 8.230 nan 0.000 0.473 108 R N 4.032 124.533 120.500 0.001 0.000 2.696 108 R HA 0.598 4.921 4.340 -0.029 0.000 0.355 108 R C 0.604 176.895 176.300 -0.015 0.000 1.138 108 R CA 0.352 56.449 56.100 -0.006 0.000 1.059 108 R CB 0.245 30.539 30.300 -0.010 0.000 1.380 108 R HN 1.265 nan 8.270 nan 0.000 0.578 109 G N 1.035 109.839 108.800 0.006 0.000 2.316 109 G HA2 -0.001 3.942 3.960 -0.029 0.000 0.349 109 G HA3 -0.001 3.942 3.960 -0.029 0.000 0.349 109 G C -1.701 173.210 174.900 0.018 0.000 1.274 109 G CA -0.555 44.544 45.100 -0.003 0.000 1.018 109 G HN 0.337 nan 8.290 nan 0.000 0.486 110 Y N -1.639 118.566 120.300 -0.158 0.000 2.624 110 Y HA 0.884 5.417 4.550 -0.028 0.000 0.334 110 Y C -0.668 175.007 175.900 -0.375 0.000 1.155 110 Y CA -1.522 56.390 58.100 -0.313 0.000 1.046 110 Y CB 1.072 39.453 38.460 -0.131 0.000 1.316 110 Y HN 0.756 nan 8.280 nan 0.000 0.457 111 R N 1.287 121.416 120.500 -0.619 0.000 2.686 111 R HA 0.429 4.751 4.340 -0.029 0.000 0.286 111 R C -1.553 174.526 176.300 -0.369 0.000 0.969 111 R CA -1.118 54.627 56.100 -0.593 0.000 0.898 111 R CB 2.615 32.498 30.300 -0.694 0.000 1.183 111 R HN 0.834 nan 8.270 nan 0.000 0.456 112 E N 2.084 122.227 120.200 -0.095 0.000 2.175 112 E HA 0.237 4.569 4.350 -0.029 0.000 0.278 112 E C -0.739 175.875 176.600 0.023 0.000 0.969 112 E CA -0.732 55.683 56.400 0.025 0.000 0.796 112 E CB 0.825 30.579 29.700 0.090 0.000 1.104 112 E HN 0.271 nan 8.360 nan 0.000 0.395 113 I N 6.893 127.508 120.570 0.075 0.000 2.648 113 I HA 0.123 4.275 4.170 -0.029 0.000 0.284 113 I C -1.875 174.274 176.117 0.054 0.000 1.153 113 I CA -2.068 59.288 61.300 0.093 0.000 1.426 113 I CB 0.134 38.198 38.000 0.107 0.000 1.381 113 I HN 0.536 nan 8.210 nan 0.000 0.571 114 P HA -0.070 nan 4.420 nan 0.000 0.262 114 P C -0.184 177.135 177.300 0.031 0.000 1.182 114 P CA -0.018 63.102 63.100 0.034 0.000 0.761 114 P CB 0.282 32.002 31.700 0.034 0.000 0.795 115 E N 1.966 122.179 120.200 0.023 0.000 2.493 115 E HA 0.129 4.462 4.350 -0.029 0.000 0.255 115 E C 1.243 177.857 176.600 0.024 0.000 0.999 115 E CA 0.950 57.362 56.400 0.020 0.000 0.934 115 E CB -0.410 29.299 29.700 0.014 0.000 0.940 115 E HN 0.798 nan 8.360 nan 0.000 0.473 116 G N 4.240 113.056 108.800 0.026 0.000 2.176 116 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.253 116 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.253 116 G C 0.236 175.166 174.900 0.049 0.000 0.979 116 G CA 0.207 45.329 45.100 0.037 0.000 0.641 116 G HN 0.574 nan 8.290 nan 0.000 0.530 117 N N 1.154 119.882 118.700 0.047 0.000 2.558 117 N HA 0.356 5.079 4.740 -0.029 0.000 0.233 117 N C 1.267 176.826 175.510 0.082 0.000 1.038 117 N CA -0.041 53.044 53.050 0.059 0.000 0.934 117 N CB 0.492 39.009 38.487 0.049 0.000 1.175 117 N HN 0.542 nan 8.380 nan 0.000 0.512 118 E N 1.905 122.180 120.200 0.125 0.000 2.208 118 E HA -0.165 4.167 4.350 -0.029 0.000 0.193 118 E C 1.251 177.982 176.600 0.218 0.000 0.988 118 E CA 0.665 57.208 56.400 0.237 0.000 0.828 118 E CB 0.380 30.288 29.700 0.347 0.000 0.763 118 E HN 0.550 nan 8.360 nan 0.000 0.478 119 K N 1.243 121.710 120.400 0.111 0.000 2.032 119 K HA -0.188 4.114 4.320 -0.029 0.000 0.209 119 K C 2.148 178.787 176.600 0.064 0.000 1.048 119 K CA 1.401 57.722 56.287 0.058 0.000 0.927 119 K CB -0.115 32.403 32.500 0.030 0.000 0.712 119 K HN 0.080 nan 8.250 nan 0.000 0.441 120 A N 1.027 123.890 122.820 0.072 0.000 1.898 120 A HA -0.136 4.167 4.320 -0.029 0.000 0.216 120 A C 2.033 179.671 177.584 0.089 0.000 1.181 120 A CA 1.265 53.345 52.037 0.072 0.000 0.620 120 A CB -0.628 18.412 19.000 0.068 0.000 0.819 120 A HN 0.384 nan 8.150 nan 0.000 0.442 121 L N 0.121 121.401 121.223 0.095 0.000 2.042 121 L HA -0.168 4.154 4.340 -0.029 0.000 0.210 121 L C 2.292 179.266 176.870 0.173 0.000 1.076 121 L CA 2.593 57.474 54.840 0.069 0.000 0.749 121 L CB -0.556 41.450 42.059 -0.089 0.000 0.893 121 L HN 0.471 nan 8.230 nan 0.000 0.432 122 K N -0.897 119.654 120.400 0.251 0.000 2.057 122 K HA -0.169 4.133 4.320 -0.029 0.000 0.207 122 K C 2.264 178.872 176.600 0.013 0.000 1.049 122 K CA 1.223 57.541 56.287 0.052 0.000 0.931 122 K CB -0.057 32.282 32.500 -0.267 0.000 0.714 122 K HN 0.316 nan 8.250 nan 0.000 0.440 123 R N -0.080 120.442 120.500 0.036 0.000 2.096 123 R HA -0.105 4.218 4.340 -0.029 0.000 0.235 123 R C 2.371 178.703 176.300 0.053 0.000 1.127 123 R CA 1.205 57.333 56.100 0.045 0.000 0.968 123 R CB -0.306 30.017 30.300 0.039 0.000 0.861 123 R HN 0.228 nan 8.270 nan 0.000 0.440 124 A N 0.746 123.598 122.820 0.053 0.000 1.877 124 A HA -0.110 4.192 4.320 -0.029 0.000 0.216 124 A C 2.367 179.932 177.584 -0.032 0.000 1.186 124 A CA 1.386 53.406 52.037 -0.027 0.000 0.620 124 A CB -0.555 18.475 19.000 0.049 0.000 0.822 124 A HN 0.109 nan 8.150 nan 0.000 0.443 125 V N -0.071 119.924 119.914 0.135 0.000 2.343 125 V HA -0.251 3.852 4.120 -0.029 0.000 0.247 125 V C 3.013 179.322 176.094 0.359 0.000 1.051 125 V CA 1.961 64.428 62.300 0.279 0.000 1.036 125 V CB -1.259 30.886 31.823 0.536 0.000 0.654 125 V HN 0.614 nan 8.190 nan 0.000 0.451 126 A N -0.170 122.856 122.820 0.342 0.000 1.930 126 A HA -0.151 4.152 4.320 -0.029 0.000 0.217 126 A C 2.382 180.055 177.584 0.149 0.000 1.175 126 A CA 1.592 53.791 52.037 0.270 0.000 0.627 126 A CB -0.318 18.827 19.000 0.242 0.000 0.815 126 A HN 0.532 nan 8.150 nan 0.000 0.443 127 R N -1.506 119.029 120.500 0.059 0.000 2.237 127 R HA 0.182 4.504 4.340 -0.029 0.000 0.195 127 R C 1.478 177.725 176.300 -0.088 0.000 0.956 127 R CA 0.863 56.958 56.100 -0.008 0.000 1.029 127 R CB 0.241 30.526 30.300 -0.024 0.000 0.972 127 R HN 0.398 nan 8.270 nan 0.000 0.493 128 V N -0.779 119.019 119.914 -0.193 0.000 2.743 128 V HA 0.356 4.458 4.120 -0.029 0.000 0.237 128 V C 1.042 176.988 176.094 -0.246 0.000 1.113 128 V CA 0.981 63.082 62.300 -0.332 0.000 1.141 128 V CB 0.514 31.850 31.823 -0.812 0.000 0.873 128 V HN 0.567 nan 8.190 nan 0.000 0.486 129 G N -0.031 108.589 108.800 -0.301 0.000 2.318 129 G HA2 -0.013 3.929 3.960 -0.029 0.000 0.367 129 G HA3 -0.013 3.929 3.960 -0.029 0.000 0.367 129 G C -3.148 171.482 174.900 -0.450 0.000 1.260 129 G CA -0.694 43.971 45.100 -0.724 0.000 1.055 129 G HN 0.181 nan 8.290 nan 0.000 0.484 130 P HA 0.341 nan 4.420 nan 0.000 0.261 130 P C -0.168 177.132 177.300 0.001 0.000 1.173 130 P CA 0.103 63.146 63.100 -0.095 0.000 0.760 130 P CB 0.780 32.470 31.700 -0.017 0.000 0.783 131 V N 3.838 123.792 119.914 0.066 0.000 2.540 131 V HA 0.214 4.316 4.120 -0.029 0.000 0.302 131 V C 0.295 176.462 176.094 0.121 0.000 1.035 131 V CA -0.505 61.869 62.300 0.123 0.000 0.873 131 V CB 2.004 33.892 31.823 0.108 0.000 0.992 131 V HN 0.394 nan 8.190 nan 0.000 0.428 132 S N 3.635 119.448 115.700 0.188 0.000 2.516 132 S HA 0.450 4.903 4.470 -0.029 0.000 0.282 132 S C -0.073 174.564 174.600 0.061 0.000 1.286 132 S CA -0.323 57.958 58.200 0.136 0.000 1.066 132 S CB 0.695 64.024 63.200 0.216 0.000 0.884 132 S HN 0.829 nan 8.310 nan 0.000 0.491 133 V N 0.221 120.126 119.914 -0.016 0.000 3.102 133 V HA 1.058 5.160 4.120 -0.029 0.000 0.312 133 V C -0.460 175.580 176.094 -0.090 0.000 1.135 133 V CA -1.258 61.005 62.300 -0.061 0.000 1.022 133 V CB 1.632 33.382 31.823 -0.122 0.000 1.056 133 V HN 0.881 nan 8.190 nan 0.000 0.436 134 A N 2.424 125.192 122.820 -0.088 0.000 2.435 134 A HA 1.014 5.317 4.320 -0.029 0.000 0.304 134 A C -0.729 176.800 177.584 -0.092 0.000 1.064 134 A CA -0.483 51.491 52.037 -0.104 0.000 0.727 134 A CB 1.628 20.581 19.000 -0.077 0.000 1.284 134 A HN 2.051 nan 8.150 nan 0.000 0.415 135 I N -1.940 118.563 120.570 -0.111 0.000 3.195 135 I HA 0.631 4.783 4.170 -0.029 0.000 0.313 135 I C -1.357 174.683 176.117 -0.129 0.000 1.237 135 I CA -0.914 60.322 61.300 -0.107 0.000 0.963 135 I CB 2.189 40.114 38.000 -0.125 0.000 1.278 135 I HN 0.460 nan 8.210 nan 0.000 0.460 136 D N 2.616 122.944 120.400 -0.120 0.000 2.365 136 D HA 0.560 5.182 4.640 -0.029 0.000 0.237 136 D C 0.313 176.433 176.300 -0.299 0.000 1.190 136 D CA -0.143 53.776 54.000 -0.135 0.000 0.867 136 D CB 1.622 42.385 40.800 -0.061 0.000 1.050 136 D HN 0.745 nan 8.370 nan 0.000 0.491 137 A N 2.891 125.455 122.820 -0.426 0.000 2.465 137 A HA 0.106 4.409 4.320 -0.029 0.000 0.255 137 A C 1.722 179.117 177.584 -0.316 0.000 1.274 137 A CA 0.279 51.805 52.037 -0.853 0.000 0.920 137 A CB -0.210 18.140 19.000 -1.083 0.000 1.033 137 A HN 0.506 nan 8.150 nan 0.000 0.516 138 S N -0.146 115.466 115.700 -0.147 0.000 2.453 138 S HA 0.122 4.574 4.470 -0.029 0.000 0.231 138 S C 0.726 175.330 174.600 0.006 0.000 1.005 138 S CA 0.009 58.181 58.200 -0.045 0.000 0.949 138 S CB -0.646 62.533 63.200 -0.034 0.000 0.774 138 S HN 0.432 nan 8.310 nan 0.000 0.510 139 L N 2.150 123.392 121.223 0.032 0.000 2.456 139 L HA 0.151 4.474 4.340 -0.029 0.000 0.272 139 L C 1.714 178.614 176.870 0.050 0.000 1.189 139 L CA -0.301 54.578 54.840 0.065 0.000 0.846 139 L CB 0.225 42.359 42.059 0.126 0.000 1.111 139 L HN 0.173 nan 8.230 nan 0.000 0.475 140 T N -0.419 114.131 114.554 -0.006 0.000 2.759 140 T HA -0.175 4.157 4.350 -0.029 0.000 0.269 140 T C 1.917 176.276 174.700 -0.568 0.000 1.042 140 T CA 1.733 63.779 62.100 -0.090 0.000 1.140 140 T CB -0.104 68.793 68.868 0.048 0.000 0.864 140 T HN 0.865 nan 8.240 nan 0.000 0.455 141 S N 1.223 116.577 115.700 -0.576 0.000 2.402 141 S HA -0.072 4.380 4.470 -0.029 0.000 0.229 141 S C 1.793 176.190 174.600 -0.338 0.000 1.021 141 S CA 0.532 58.185 58.200 -0.911 0.000 0.974 141 S CB -0.903 62.255 63.200 -0.071 0.000 0.800 141 S HN 0.488 nan 8.310 nan 0.000 0.484 142 F N 2.628 122.450 119.950 -0.213 0.000 2.075 142 F HA -0.095 4.413 4.527 -0.031 0.000 0.297 142 F C 2.699 178.539 175.800 0.066 0.000 1.113 142 F CA 1.928 59.695 58.000 -0.388 0.000 1.218 142 F CB -0.549 38.275 39.000 -0.293 0.000 0.984 142 F HN 0.176 nan 8.300 nan 0.000 0.472 143 Q N -0.302 119.712 119.800 0.356 0.000 2.135 143 Q HA -0.230 4.093 4.340 -0.029 0.000 0.204 143 Q C 1.940 178.202 176.000 0.437 0.000 0.981 143 Q CA 2.185 58.312 55.803 0.539 0.000 0.856 143 Q CB -0.642 28.278 28.738 0.303 0.000 0.902 143 Q HN 0.747 nan 8.270 nan 0.000 0.425 144 F N -2.391 117.690 119.950 0.218 0.000 2.692 144 F HA 0.235 4.744 4.527 -0.030 0.000 0.303 144 F C 0.310 176.072 175.800 -0.063 0.000 1.114 144 F CA -1.267 56.770 58.000 0.061 0.000 1.361 144 F CB -0.354 38.679 39.000 0.055 0.000 1.063 144 F HN -0.130 nan 8.300 nan 0.000 0.550 145 Y N 3.040 123.311 120.300 -0.049 0.000 2.904 145 Y HA 0.024 4.556 4.550 -0.030 0.000 0.336 145 Y C 1.322 177.027 175.900 -0.324 0.000 1.263 145 Y CA 0.349 58.330 58.100 -0.199 0.000 1.547 145 Y CB 0.957 39.122 38.460 -0.493 0.000 1.272 145 Y HN 0.307 nan 8.280 nan 0.000 0.596 146 S N 3.191 118.251 115.700 -1.066 0.000 3.019 146 S HA 0.273 4.726 4.470 -0.029 0.000 0.258 146 S C -0.505 173.505 174.600 -0.983 0.000 1.082 146 S CA 0.107 57.802 58.200 -0.841 0.000 0.836 146 S CB 0.243 63.199 63.200 -0.408 0.000 0.834 146 S HN 0.650 nan 8.310 nan 0.000 0.457 147 K N -0.020 119.787 120.400 -0.988 0.000 2.533 147 K HA 0.730 5.033 4.320 -0.029 0.000 0.272 147 K C 0.295 176.788 176.600 -0.180 0.000 0.985 147 K CA -0.553 55.464 56.287 -0.451 0.000 0.876 147 K CB 1.069 33.440 32.500 -0.215 0.000 1.452 147 K HN 0.786 nan 8.250 nan 0.000 0.439 148 G N -0.226 108.603 108.800 0.050 0.000 2.681 148 G HA2 -0.159 3.783 3.960 -0.029 0.000 0.220 148 G HA3 -0.159 3.783 3.960 -0.029 0.000 0.220 148 G C -1.123 173.950 174.900 0.289 0.000 1.353 148 G CA -0.449 44.737 45.100 0.143 0.000 0.872 148 G HN 0.700 nan 8.290 nan 0.000 0.557 149 V N 0.948 121.005 119.914 0.238 0.000 2.333 149 V HA 0.432 4.535 4.120 -0.029 0.000 0.274 149 V C 0.160 176.451 176.094 0.329 0.000 1.028 149 V CA -0.374 62.077 62.300 0.253 0.000 0.851 149 V CB 1.039 32.979 31.823 0.195 0.000 1.000 149 V HN 0.834 nan 8.190 nan 0.000 0.456 150 Y N 6.580 127.016 120.300 0.226 0.000 2.496 150 Y HA 0.393 4.926 4.550 -0.028 0.000 0.334 150 Y C -0.817 175.264 175.900 0.301 0.000 1.080 150 Y CA -0.312 57.932 58.100 0.241 0.000 1.355 150 Y CB 0.224 38.746 38.460 0.105 0.000 1.193 150 Y HN 0.629 nan 8.280 nan 0.000 0.523 151 Y N 6.346 126.409 120.300 -0.396 0.000 2.396 151 Y HA 0.393 4.925 4.550 -0.029 0.000 0.332 151 Y C -1.785 173.806 175.900 -0.514 0.000 1.034 151 Y CA -1.190 56.676 58.100 -0.389 0.000 1.057 151 Y CB 1.135 39.531 38.460 -0.106 0.000 1.220 151 Y HN 0.672 nan 8.280 nan 0.000 0.440 152 D N 4.137 123.839 120.400 -1.163 0.000 2.757 152 D HA 0.227 4.850 4.640 -0.029 0.000 0.249 152 D C 0.053 175.898 176.300 -0.758 0.000 1.168 152 D CA -0.349 53.209 54.000 -0.738 0.000 0.870 152 D CB 1.971 42.516 40.800 -0.426 0.000 1.411 152 D HN 0.747 nan 8.370 nan 0.000 0.525 153 E N 0.595 120.493 120.200 -0.504 0.000 2.268 153 E HA -0.048 4.285 4.350 -0.029 0.000 0.195 153 E C 1.419 177.932 176.600 -0.144 0.000 0.995 153 E CA 0.775 57.012 56.400 -0.270 0.000 0.836 153 E CB 0.200 29.869 29.700 -0.052 0.000 0.763 153 E HN 0.231 nan 8.360 nan 0.000 0.491 154 S N -0.245 115.384 115.700 -0.119 0.000 2.562 154 S HA -0.003 4.449 4.470 -0.029 0.000 0.221 154 S C 0.715 175.289 174.600 -0.043 0.000 0.975 154 S CA -0.231 57.938 58.200 -0.052 0.000 0.918 154 S CB -0.132 63.056 63.200 -0.019 0.000 0.772 154 S HN 0.348 nan 8.310 nan 0.000 0.531 155 c N 3.685 122.239 118.600 -0.077 0.000 2.634 155 c HA 0.202 4.755 4.570 -0.029 0.000 0.418 155 c C 0.572 174.654 174.090 -0.014 0.000 1.373 155 c CA -0.548 55.765 56.329 -0.027 0.000 1.756 155 c CB -0.992 41.508 42.510 -0.016 0.000 2.589 155 c HN 0.369 nan 8.230 nan 0.000 0.602 156 N N 1.996 120.695 118.700 -0.002 0.000 2.457 156 N HA 0.178 4.900 4.740 -0.029 0.000 0.250 156 N C 0.892 176.405 175.510 0.005 0.000 0.982 156 N CA 0.021 53.072 53.050 0.001 0.000 0.941 156 N CB 1.387 39.873 38.487 -0.002 0.000 1.120 156 N HN 0.768 nan 8.380 nan 0.000 0.505 157 S N 1.607 117.316 115.700 0.015 0.000 2.481 157 S HA -0.019 4.434 4.470 -0.029 0.000 0.231 157 S C 0.511 175.118 174.600 0.012 0.000 0.996 157 S CA 0.560 58.772 58.200 0.019 0.000 0.942 157 S CB 0.175 63.395 63.200 0.034 0.000 0.768 157 S HN 0.471 nan 8.310 nan 0.000 0.520 158 D N 1.638 122.044 120.400 0.009 0.000 2.340 158 D HA 0.145 4.767 4.640 -0.029 0.000 0.217 158 D C 0.013 176.314 176.300 0.001 0.000 1.081 158 D CA 0.182 54.186 54.000 0.007 0.000 0.842 158 D CB -0.166 40.639 40.800 0.009 0.000 0.934 158 D HN 0.394 nan 8.370 nan 0.000 0.511 159 N N 1.162 119.859 118.700 -0.005 0.000 3.012 159 N HA 0.112 4.835 4.740 -0.029 0.000 0.270 159 N C -0.946 174.549 175.510 -0.026 0.000 1.469 159 N CA -0.215 52.827 53.050 -0.013 0.000 0.928 159 N CB -0.055 38.424 38.487 -0.014 0.000 1.219 159 N HN -0.047 nan 8.380 nan 0.000 0.492 160 L N 2.139 123.348 121.223 -0.024 0.000 2.315 160 L HA 0.265 4.588 4.340 -0.029 0.000 0.283 160 L C 0.519 177.360 176.870 -0.049 0.000 1.089 160 L CA -0.292 54.525 54.840 -0.038 0.000 0.833 160 L CB 0.332 42.376 42.059 -0.025 0.000 1.170 160 L HN 0.515 nan 8.230 nan 0.000 0.442 161 N N 0.256 118.925 118.700 -0.051 0.000 2.082 161 N HA 0.080 4.803 4.740 -0.029 0.000 0.228 161 N C -0.269 175.261 175.510 0.033 0.000 1.341 161 N CA -0.457 52.575 53.050 -0.031 0.000 0.873 161 N CB 0.389 38.858 38.487 -0.029 0.000 1.137 161 N HN 0.563 nan 8.380 nan 0.000 0.505 162 H N 0.108 119.091 119.070 -0.146 0.000 3.038 162 H HA 0.762 5.299 4.556 -0.031 0.000 0.362 162 H C -1.755 173.470 175.328 -0.171 0.000 1.167 162 H CA -0.805 55.143 56.048 -0.165 0.000 1.197 162 H CB 1.810 31.413 29.762 -0.266 0.000 1.840 162 H HN 0.236 nan 8.280 nan 0.000 0.540 163 A N 3.909 126.346 122.820 -0.639 0.000 2.303 163 A HA 0.719 5.022 4.320 -0.029 0.000 0.320 163 A C -0.524 176.697 177.584 -0.605 0.000 1.192 163 A CA 0.141 51.913 52.037 -0.441 0.000 0.821 163 A CB 0.250 19.127 19.000 -0.205 0.000 1.188 163 A HN 0.852 nan 8.150 nan 0.000 0.492 164 V N 0.256 119.952 119.914 -0.364 0.000 3.087 164 V HA 0.922 5.024 4.120 -0.029 0.000 0.311 164 V C -1.297 174.728 176.094 -0.116 0.000 1.333 164 V CA -0.885 61.252 62.300 -0.272 0.000 1.054 164 V CB 1.502 33.191 31.823 -0.224 0.000 1.123 164 V HN 1.135 nan 8.190 nan 0.000 0.473 165 L N 1.214 122.408 121.223 -0.049 0.000 2.482 165 L HA 0.881 5.203 4.340 -0.029 0.000 0.269 165 L C 0.011 176.933 176.870 0.088 0.000 0.967 165 L CA -0.100 54.757 54.840 0.028 0.000 0.851 165 L CB 1.289 43.379 42.059 0.050 0.000 1.242 165 L HN 1.218 nan 8.230 nan 0.000 0.404 166 A N 4.247 127.119 122.820 0.085 0.000 2.444 166 A HA 0.458 4.761 4.320 -0.029 0.000 0.287 166 A C 0.831 178.553 177.584 0.230 0.000 1.195 166 A CA 0.241 52.376 52.037 0.162 0.000 0.858 166 A CB -0.068 18.965 19.000 0.054 0.000 1.117 166 A HN 1.265 nan 8.150 nan 0.000 0.521 167 V N 0.934 121.023 119.914 0.291 0.000 3.542 167 V HA 0.639 4.742 4.120 -0.029 0.000 0.296 167 V C 0.668 176.990 176.094 0.380 0.000 1.364 167 V CA 0.551 63.040 62.300 0.314 0.000 1.118 167 V CB -0.999 31.003 31.823 0.298 0.000 0.972 167 V HN 1.560 nan 8.190 nan 0.000 0.430 168 G N -0.040 108.987 108.800 0.379 0.000 2.333 168 G HA2 0.491 4.433 3.960 -0.029 0.000 0.288 168 G HA3 0.491 4.433 3.960 -0.029 0.000 0.288 168 G C -1.558 173.570 174.900 0.380 0.000 1.286 168 G CA -0.125 45.122 45.100 0.246 0.000 0.865 168 G HN 1.132 nan 8.290 nan 0.000 0.506 169 Y N -2.353 118.003 120.300 0.094 0.000 2.641 169 Y HA 0.862 5.395 4.550 -0.030 0.000 0.333 169 Y C 0.259 175.984 175.900 -0.292 0.000 1.174 169 Y CA -0.392 57.632 58.100 -0.128 0.000 1.057 169 Y CB 1.167 39.430 38.460 -0.328 0.000 1.322 169 Y HN 1.942 nan 8.280 nan 0.000 0.457 170 G N 0.736 109.225 108.800 -0.519 0.000 2.474 170 G HA2 0.484 4.426 3.960 -0.029 0.000 0.234 170 G HA3 0.484 4.426 3.960 -0.029 0.000 0.234 170 G C -2.346 172.135 174.900 -0.697 0.000 1.204 170 G CA -0.481 44.318 45.100 -0.503 0.000 0.939 170 G HN 0.985 nan 8.290 nan 0.000 0.491 171 I N 0.338 120.687 120.570 -0.369 0.000 2.656 171 I HA 0.637 4.790 4.170 -0.029 0.000 0.292 171 I C -1.270 174.911 176.117 0.107 0.000 1.144 171 I CA -0.636 60.586 61.300 -0.129 0.000 1.038 171 I CB 2.301 40.247 38.000 -0.090 0.000 1.244 171 I HN 0.578 nan 8.210 nan 0.000 0.420 172 Q N 6.617 126.538 119.800 0.201 0.000 2.304 172 Q HA 0.382 4.705 4.340 -0.029 0.000 0.270 172 Q C -0.809 175.242 176.000 0.086 0.000 1.035 172 Q CA -0.674 55.219 55.803 0.151 0.000 0.781 172 Q CB 1.656 30.485 28.738 0.152 0.000 1.261 172 Q HN 0.582 nan 8.270 nan 0.000 0.444 173 K N 2.452 122.882 120.400 0.050 0.000 3.012 173 K HA -0.308 3.995 4.320 -0.029 0.000 0.259 173 K C 0.515 177.129 176.600 0.023 0.000 0.989 173 K CA 0.776 57.081 56.287 0.030 0.000 0.728 173 K CB -1.726 30.793 32.500 0.031 0.000 1.260 173 K HN 1.143 nan 8.250 nan 0.000 0.480 174 G N -0.507 108.303 108.800 0.017 0.000 2.175 174 G HA2 -0.308 3.634 3.960 -0.029 0.000 0.244 174 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.244 174 G C -0.262 174.637 174.900 -0.003 0.000 0.982 174 G CA 0.286 45.386 45.100 0.000 0.000 0.641 174 G HN 0.509 nan 8.290 nan 0.000 0.527 175 N N 1.028 119.743 118.700 0.024 0.000 2.457 175 N HA 0.448 5.170 4.740 -0.029 0.000 0.250 175 N C -0.041 175.490 175.510 0.035 0.000 0.982 175 N CA -0.597 52.470 53.050 0.029 0.000 0.941 175 N CB 1.072 39.598 38.487 0.065 0.000 1.120 175 N HN 0.196 nan 8.380 nan 0.000 0.505 176 K N 2.768 123.140 120.400 -0.046 0.000 2.401 176 K HA 0.059 4.362 4.320 -0.029 0.000 0.278 176 K C -0.141 176.402 176.600 -0.094 0.000 1.018 176 K CA 0.117 56.319 56.287 -0.142 0.000 0.981 176 K CB 0.267 32.652 32.500 -0.191 0.000 0.933 176 K HN 0.687 nan 8.250 nan 0.000 0.477 177 H N 0.011 118.986 119.070 -0.159 0.000 2.985 177 H HA 0.294 4.832 4.556 -0.029 0.000 0.360 177 H C -1.423 173.760 175.328 -0.242 0.000 1.221 177 H CA -1.148 54.830 56.048 -0.116 0.000 1.121 177 H CB 0.714 30.496 29.762 0.033 0.000 1.854 177 H HN 0.524 nan 8.280 nan 0.000 0.551 178 W N 1.660 123.175 121.300 0.358 0.000 2.433 178 W HA 0.496 5.138 4.660 -0.028 0.000 0.315 178 W C -0.048 176.678 176.519 0.344 0.000 1.087 178 W CA -0.906 56.635 57.345 0.325 0.000 1.205 178 W CB 1.260 30.857 29.460 0.227 0.000 1.288 178 W HN 0.316 nan 8.180 nan 0.000 0.504 179 I N 5.729 126.631 120.570 0.554 0.000 2.322 179 I HA 0.136 4.289 4.170 -0.029 0.000 0.292 179 I C -0.230 176.103 176.117 0.360 0.000 1.060 179 I CA -0.473 61.037 61.300 0.350 0.000 1.309 179 I CB 0.048 38.189 38.000 0.236 0.000 1.415 179 I HN 0.133 nan 8.210 nan 0.000 0.492 180 I N 6.910 127.672 120.570 0.321 0.000 2.339 180 I HA 0.255 4.407 4.170 -0.029 0.000 0.290 180 I C 0.252 176.539 176.117 0.285 0.000 0.994 180 I CA -0.634 60.824 61.300 0.263 0.000 1.191 180 I CB 1.423 39.536 38.000 0.189 0.000 1.343 180 I HN 0.566 nan 8.210 nan 0.000 0.458 181 K N 5.387 125.910 120.400 0.206 0.000 2.276 181 K HA 0.206 4.508 4.320 -0.029 0.000 0.285 181 K C -0.199 176.298 176.600 -0.171 0.000 1.062 181 K CA -0.323 55.923 56.287 -0.068 0.000 0.918 181 K CB 0.783 33.313 32.500 0.050 0.000 1.055 181 K HN 0.500 nan 8.250 nan 0.000 0.477 182 N N 0.670 119.198 118.700 -0.286 0.000 2.530 182 N HA 0.222 4.944 4.740 -0.029 0.000 0.283 182 N C -0.778 174.486 175.510 -0.411 0.000 1.238 182 N CA -0.492 52.313 53.050 -0.408 0.000 0.971 182 N CB 1.483 39.584 38.487 -0.644 0.000 1.195 182 N HN 0.521 nan 8.380 nan 0.000 0.583 183 S N -0.395 114.995 115.700 -0.517 0.000 2.668 183 S HA 0.281 4.734 4.470 -0.029 0.000 0.244 183 S C -0.573 173.866 174.600 -0.268 0.000 1.140 183 S CA -0.680 57.220 58.200 -0.499 0.000 1.134 183 S CB -0.548 62.206 63.200 -0.743 0.000 0.954 183 S HN 0.522 nan 8.310 nan 0.000 0.490 184 W N 2.187 123.281 121.300 -0.343 0.000 2.926 184 W HA 0.614 5.255 4.660 -0.032 0.000 0.419 184 W C 1.066 177.521 176.519 -0.107 0.000 0.993 184 W CA -0.422 56.750 57.345 -0.287 0.000 2.025 184 W CB -0.276 28.873 29.460 -0.517 0.000 1.152 184 W HN 0.801 nan 8.180 nan 0.000 0.659 185 G N 0.623 109.465 108.800 0.071 0.000 2.712 185 G HA2 -0.262 3.681 3.960 -0.029 0.000 0.686 185 G HA3 -0.262 3.681 3.960 -0.029 0.000 0.686 185 G C 0.579 175.553 174.900 0.123 0.000 1.321 185 G CA -0.407 44.738 45.100 0.075 0.000 0.813 185 G HN 0.208 nan 8.290 nan 0.000 0.599 186 E N 0.076 120.329 120.200 0.088 0.000 2.338 186 E HA -0.108 4.225 4.350 -0.029 0.000 0.197 186 E C 2.258 178.934 176.600 0.126 0.000 1.007 186 E CA 1.072 57.533 56.400 0.100 0.000 0.849 186 E CB -0.031 29.720 29.700 0.084 0.000 0.774 186 E HN 0.546 nan 8.360 nan 0.000 0.506 187 N N -0.336 118.446 118.700 0.137 0.000 2.244 187 N HA -0.112 4.610 4.740 -0.029 0.000 0.183 187 N C 0.150 175.752 175.510 0.154 0.000 1.016 187 N CA 0.380 53.504 53.050 0.122 0.000 0.866 187 N CB 0.069 38.621 38.487 0.109 0.000 0.980 187 N HN 0.147 nan 8.380 nan 0.000 0.430 188 W N 1.448 122.788 121.300 0.068 0.000 2.202 188 W HA 0.370 5.014 4.660 -0.027 0.000 0.332 188 W C 1.181 177.758 176.519 0.097 0.000 1.263 188 W CA 0.768 58.177 57.345 0.107 0.000 1.223 188 W CB 0.144 29.728 29.460 0.206 0.000 1.128 188 W HN 0.272 nan 8.180 nan 0.000 0.573 189 G N 3.404 111.483 108.800 -1.202 0.000 2.611 189 G HA2 -0.395 3.547 3.960 -0.029 0.000 0.301 189 G HA3 -0.395 3.547 3.960 -0.029 0.000 0.301 189 G C -0.158 174.546 174.900 -0.328 0.000 1.233 189 G CA 0.589 45.071 45.100 -1.031 0.000 0.993 189 G HN 0.888 nan 8.290 nan 0.000 0.553 190 N N 1.812 120.474 118.700 -0.063 0.000 2.817 190 N HA 0.345 5.067 4.740 -0.029 0.000 0.234 190 N C 0.236 175.843 175.510 0.162 0.000 1.066 190 N CA 0.245 53.321 53.050 0.044 0.000 0.926 190 N CB -0.418 38.138 38.487 0.115 0.000 1.176 190 N HN 0.676 nan 8.380 nan 0.000 0.506 191 K N 1.668 122.140 120.400 0.120 0.000 3.117 191 K HA -0.198 4.105 4.320 -0.029 0.000 0.269 191 K C 0.624 177.345 176.600 0.201 0.000 1.098 191 K CA 0.674 57.068 56.287 0.178 0.000 0.785 191 K CB -1.748 30.877 32.500 0.208 0.000 1.242 191 K HN 0.808 nan 8.250 nan 0.000 0.491 192 G N -1.223 107.672 108.800 0.160 0.000 2.179 192 G HA2 -0.353 3.590 3.960 -0.029 0.000 0.260 192 G HA3 -0.353 3.590 3.960 -0.029 0.000 0.260 192 G C -0.161 174.701 174.900 -0.063 0.000 0.977 192 G CA 0.695 45.860 45.100 0.109 0.000 0.641 192 G HN 0.362 nan 8.290 nan 0.000 0.533 193 Y N -0.620 119.809 120.300 0.216 0.000 2.457 193 Y HA 0.768 5.301 4.550 -0.027 0.000 0.333 193 Y C 0.474 176.429 175.900 0.091 0.000 1.119 193 Y CA -0.890 57.307 58.100 0.163 0.000 1.143 193 Y CB 1.763 40.282 38.460 0.098 0.000 1.230 193 Y HN 0.250 nan 8.280 nan 0.000 0.469 194 I N 3.053 123.703 120.570 0.134 0.000 2.582 194 I HA 0.416 4.569 4.170 -0.029 0.000 0.292 194 I C -1.635 174.392 176.117 -0.151 0.000 1.066 194 I CA -0.823 60.274 61.300 -0.338 0.000 1.053 194 I CB 1.255 38.855 38.000 -0.666 0.000 1.241 194 I HN 0.479 nan 8.210 nan 0.000 0.421 195 L N 7.790 128.881 121.223 -0.220 0.000 2.281 195 L HA 0.426 4.749 4.340 -0.029 0.000 0.285 195 L C -0.362 176.550 176.870 0.069 0.000 1.074 195 L CA -0.113 54.700 54.840 -0.045 0.000 0.817 195 L CB 0.856 42.826 42.059 -0.148 0.000 1.168 195 L HN 0.539 nan 8.230 nan 0.000 0.434 196 M N 2.702 122.464 119.600 0.269 0.000 2.436 196 M HA 0.475 4.938 4.480 -0.029 0.000 0.331 196 M C 0.213 176.777 176.300 0.442 0.000 1.135 196 M CA -0.661 54.883 55.300 0.407 0.000 0.987 196 M CB 2.031 34.902 32.600 0.452 0.000 1.687 196 M HN 0.637 nan 8.290 nan 0.000 0.445 197 A N 2.940 126.003 122.820 0.405 0.000 2.566 197 A HA 0.132 4.435 4.320 -0.029 0.000 0.245 197 A C -0.006 177.759 177.584 0.302 0.000 1.056 197 A CA 0.474 52.692 52.037 0.303 0.000 0.757 197 A CB -0.053 19.147 19.000 0.334 0.000 0.979 197 A HN 0.899 nan 8.150 nan 0.000 0.508 198 R N 2.290 122.818 120.500 0.046 0.000 2.532 198 R HA 0.386 4.708 4.340 -0.029 0.000 0.295 198 R C 0.223 176.493 176.300 -0.050 0.000 0.968 198 R CA -0.177 55.838 56.100 -0.142 0.000 0.916 198 R CB 0.315 30.136 30.300 -0.798 0.000 1.124 198 R HN 0.966 nan 8.270 nan 0.000 0.463 199 N N 2.181 120.913 118.700 0.054 0.000 2.747 199 N HA -0.161 4.562 4.740 -0.029 0.000 0.249 199 N C -0.935 174.587 175.510 0.021 0.000 1.107 199 N CA 0.471 53.539 53.050 0.029 0.000 0.707 199 N CB -0.206 38.253 38.487 -0.047 0.000 1.054 199 N HN 0.489 nan 8.380 nan 0.000 0.555 200 K N 1.180 121.620 120.400 0.066 0.000 3.045 200 K HA 0.174 4.477 4.320 -0.029 0.000 0.214 200 K C 0.342 177.021 176.600 0.133 0.000 1.213 200 K CA -0.238 56.068 56.287 0.031 0.000 1.111 200 K CB -0.318 32.144 32.500 -0.063 0.000 1.454 200 K HN 0.323 nan 8.250 nan 0.000 0.498 201 N N 2.550 121.313 118.700 0.105 0.000 2.738 201 N HA -0.250 4.473 4.740 -0.029 0.000 0.249 201 N C -0.637 174.955 175.510 0.137 0.000 1.047 201 N CA 0.419 53.534 53.050 0.109 0.000 0.707 201 N CB -0.619 37.928 38.487 0.099 0.000 0.937 201 N HN 0.513 nan 8.380 nan 0.000 0.545 202 N N -1.450 117.346 118.700 0.159 0.000 2.727 202 N HA -0.192 4.530 4.740 -0.029 0.000 0.251 202 N C -0.230 175.380 175.510 0.167 0.000 1.040 202 N CA 1.085 54.230 53.050 0.158 0.000 0.712 202 N CB -1.218 37.331 38.487 0.104 0.000 0.912 202 N HN 0.662 nan 8.380 nan 0.000 0.545 203 A N 0.395 123.356 122.820 0.236 0.000 2.548 203 A HA 0.344 4.646 4.320 -0.029 0.000 0.247 203 A C 1.782 179.476 177.584 0.184 0.000 1.067 203 A CA 0.643 52.826 52.037 0.243 0.000 0.757 203 A CB -0.227 19.011 19.000 0.396 0.000 0.996 203 A HN 1.302 nan 8.150 nan 0.000 0.504 204 c N 0.759 119.428 118.600 0.115 0.000 4.326 204 c HA -0.162 4.390 4.570 -0.029 0.000 0.284 204 c C 1.714 175.831 174.090 0.045 0.000 1.419 204 c CA 0.828 57.206 56.329 0.083 0.000 1.920 204 c CB -2.283 40.311 42.510 0.139 0.000 1.306 204 c HN 2.853 nan 8.230 nan 0.000 0.786 205 G N -0.480 108.351 108.800 0.052 0.000 2.198 205 G HA2 -0.322 3.620 3.960 -0.029 0.000 0.260 205 G HA3 -0.322 3.620 3.960 -0.029 0.000 0.260 205 G C 0.535 175.434 174.900 -0.002 0.000 1.025 205 G CA 0.566 45.681 45.100 0.025 0.000 0.769 205 G HN 1.026 nan 8.290 nan 0.000 0.507 206 I N 0.397 120.968 120.570 0.003 0.000 2.185 206 I HA -0.043 4.109 4.170 -0.029 0.000 0.246 206 I C 2.519 178.545 176.117 -0.152 0.000 1.088 206 I CA 2.895 64.141 61.300 -0.090 0.000 1.347 206 I CB 0.014 37.944 38.000 -0.117 0.000 1.041 206 I HN 0.575 nan 8.210 nan 0.000 0.415 207 A N -0.726 122.042 122.820 -0.086 0.000 2.379 207 A HA 0.159 4.461 4.320 -0.029 0.000 0.236 207 A C 1.564 179.135 177.584 -0.022 0.000 1.272 207 A CA 0.103 52.098 52.037 -0.070 0.000 0.886 207 A CB -0.616 18.372 19.000 -0.019 0.000 0.962 207 A HN 0.428 nan 8.150 nan 0.000 0.504 208 N N -0.672 118.019 118.700 -0.015 0.000 2.395 208 N HA 0.090 4.812 4.740 -0.029 0.000 0.175 208 N C 0.018 175.531 175.510 0.005 0.000 1.029 208 N CA 0.723 53.774 53.050 0.002 0.000 0.897 208 N CB 0.242 38.733 38.487 0.007 0.000 0.991 208 N HN 0.361 nan 8.380 nan 0.000 0.441 209 L N 0.274 121.496 121.223 -0.002 0.000 2.725 209 L HA 0.522 4.845 4.340 -0.029 0.000 0.270 209 L C -1.044 175.835 176.870 0.015 0.000 1.422 209 L CA -0.362 54.487 54.840 0.015 0.000 0.770 209 L CB 0.380 42.459 42.059 0.034 0.000 1.081 209 L HN -0.136 nan 8.230 nan 0.000 0.527 210 A N 0.811 123.643 122.820 0.020 0.000 2.292 210 A HA 0.895 5.198 4.320 -0.029 0.000 0.319 210 A C -0.129 177.518 177.584 0.105 0.000 1.206 210 A CA 0.161 52.223 52.037 0.042 0.000 0.835 210 A CB 0.809 19.811 19.000 0.003 0.000 1.164 210 A HN 0.531 nan 8.150 nan 0.000 0.505 211 S N 0.822 116.624 115.700 0.170 0.000 2.570 211 S HA 0.876 5.329 4.470 -0.029 0.000 0.270 211 S C -0.765 174.020 174.600 0.308 0.000 1.149 211 S CA -0.708 57.608 58.200 0.194 0.000 0.837 211 S CB 1.151 64.487 63.200 0.226 0.000 1.124 211 S HN 1.592 nan 8.310 nan 0.000 0.465 212 F N -1.519 118.485 119.950 0.090 0.000 2.613 212 F HA 0.942 5.451 4.527 -0.030 0.000 0.314 212 F C -3.242 172.281 175.800 -0.461 0.000 1.075 212 F CA -2.580 55.332 58.000 -0.147 0.000 0.945 212 F CB 1.150 40.102 39.000 -0.079 0.000 1.310 212 F HN 0.443 nan 8.300 nan 0.000 0.467 213 P HA 0.329 nan 4.420 nan 0.000 0.284 213 P C -1.620 175.613 177.300 -0.113 0.000 1.258 213 P CA -0.547 62.147 63.100 -0.677 0.000 0.824 213 P CB 1.706 32.892 31.700 -0.857 0.000 1.038 214 K N 2.105 122.457 120.400 -0.081 0.000 2.110 214 K HA 0.679 4.981 4.320 -0.029 0.000 0.263 214 K C 0.139 176.737 176.600 -0.004 0.000 0.975 214 K CA -0.542 55.753 56.287 0.014 0.000 0.895 214 K CB 1.423 33.919 32.500 -0.006 0.000 1.060 214 K HN 0.492 nan 8.250 nan 0.000 0.448 215 M N 0.000 119.608 119.600 0.014 0.000 2.572 215 M HA 0.000 4.462 4.480 -0.029 0.000 0.227 215 M CA 0.000 55.303 55.300 0.004 0.000 0.988 215 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411