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 1cic_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQDVR IAVAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD FTLTISNVQS EDLADYFcQH CGSYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL DSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.382 121.896 120.570 -0.094 0.000 2.471 2 I HA 0.211 4.381 4.170 0.000 0.000 0.286 2 I C 0.211 176.234 176.117 -0.156 0.000 1.079 2 I CA -0.110 61.060 61.300 -0.217 0.000 1.398 2 I CB 1.111 38.751 38.000 -0.599 0.000 1.403 2 I HN 0.113 nan 8.210 nan 0.000 0.530 3 V N 7.406 127.258 119.914 -0.103 0.000 2.398 3 V HA 0.419 4.540 4.120 0.000 0.000 0.286 3 V C 0.078 176.143 176.094 -0.047 0.000 1.026 3 V CA -0.723 61.549 62.300 -0.047 0.000 0.868 3 V CB 1.489 33.305 31.823 -0.013 0.000 0.982 3 V HN 0.504 nan 8.190 nan 0.000 0.443 4 M N 3.862 123.447 119.600 -0.026 0.000 2.088 4 M HA 0.384 4.864 4.480 0.000 0.000 0.346 4 M C -0.120 176.200 176.300 0.033 0.000 1.111 4 M CA -0.051 55.242 55.300 -0.011 0.000 1.017 4 M CB 1.010 33.591 32.600 -0.033 0.000 1.568 4 M HN 0.524 nan 8.290 nan 0.000 0.445 5 T N 4.035 118.613 114.554 0.041 0.000 2.756 5 T HA 0.412 4.762 4.350 0.000 0.000 0.290 5 T C 0.034 174.770 174.700 0.060 0.000 0.985 5 T CA -0.527 61.603 62.100 0.050 0.000 0.955 5 T CB 0.901 69.791 68.868 0.036 0.000 0.930 5 T HN 0.473 nan 8.240 nan 0.000 0.451 6 Q N 1.871 121.714 119.800 0.070 0.000 2.431 6 Q HA 0.268 4.608 4.340 0.000 0.000 0.249 6 Q C 1.034 177.063 176.000 0.048 0.000 1.025 6 Q CA -0.511 55.339 55.803 0.078 0.000 0.835 6 Q CB 1.111 29.915 28.738 0.109 0.000 1.207 6 Q HN 0.844 nan 8.270 nan 0.000 0.490 7 S N 0.952 116.650 115.700 -0.003 0.000 2.428 7 S HA -0.044 4.426 4.470 0.000 0.000 0.230 7 S C 0.559 175.206 174.600 0.078 0.000 1.014 7 S CA 0.588 58.782 58.200 -0.010 0.000 0.957 7 S CB 0.045 63.184 63.200 -0.102 0.000 0.784 7 S HN 0.536 nan 8.310 nan 0.000 0.499 8 H N 1.309 120.416 119.070 0.062 0.000 2.519 8 H HA 0.555 5.111 4.556 0.000 0.000 0.316 8 H C 0.241 175.583 175.328 0.024 0.000 1.065 8 H CA -0.808 55.277 56.048 0.062 0.000 1.264 8 H CB 1.646 31.453 29.762 0.075 0.000 1.413 8 H HN 0.074 nan 8.280 nan 0.000 0.465 9 K N 2.143 122.620 120.400 0.128 0.000 2.305 9 K HA 0.142 4.462 4.320 0.000 0.000 0.199 9 K C -0.263 176.100 176.600 -0.394 0.000 1.047 9 K CA 0.682 56.896 56.287 -0.121 0.000 0.976 9 K CB 0.372 32.806 32.500 -0.110 0.000 0.765 9 K HN 0.294 nan 8.250 nan 0.000 0.474 10 F N -1.099 118.897 119.950 0.076 0.000 2.599 10 F HA 0.523 5.050 4.527 0.000 0.000 0.311 10 F C -0.681 175.149 175.800 0.050 0.000 1.076 10 F CA -1.242 56.793 58.000 0.058 0.000 0.937 10 F CB 1.736 40.754 39.000 0.031 0.000 1.282 10 F HN -0.317 nan 8.300 nan 0.000 0.460 11 M N 1.982 121.744 119.600 0.269 0.000 2.149 11 M HA 0.382 4.862 4.480 0.000 0.000 0.273 11 M C -1.259 175.134 176.300 0.156 0.000 0.972 11 M CA -0.088 55.309 55.300 0.161 0.000 0.984 11 M CB 1.835 34.521 32.600 0.143 0.000 1.699 11 M HN 0.370 nan 8.290 nan 0.000 0.462 12 S N 2.245 118.014 115.700 0.114 0.000 2.499 12 S HA 0.813 5.284 4.470 0.000 0.000 0.279 12 S C -0.572 174.075 174.600 0.077 0.000 1.219 12 S CA -0.220 58.047 58.200 0.112 0.000 1.062 12 S CB 0.827 64.087 63.200 0.100 0.000 0.978 12 S HN 0.775 nan 8.310 nan 0.000 0.489 13 T N 2.196 116.794 114.554 0.073 0.000 2.821 13 T HA 0.559 4.909 4.350 0.000 0.000 0.306 13 T C -1.188 173.529 174.700 0.029 0.000 1.313 13 T CA -0.555 61.568 62.100 0.038 0.000 1.012 13 T CB 1.274 70.154 68.868 0.020 0.000 1.298 13 T HN 0.437 nan 8.240 nan 0.000 0.502 14 S N 1.184 116.889 115.700 0.008 0.000 2.565 14 S HA 0.540 5.010 4.470 0.000 0.000 0.290 14 S C 0.137 174.727 174.600 -0.016 0.000 1.150 14 S CA -0.683 57.513 58.200 -0.006 0.000 1.058 14 S CB 1.467 64.661 63.200 -0.009 0.000 1.032 14 S HN 0.946 nan 8.310 nan 0.000 0.510 15 V N 1.993 121.894 119.914 -0.022 0.000 2.485 15 V HA 0.565 4.686 4.120 0.000 0.000 0.287 15 V C 0.990 177.066 176.094 -0.030 0.000 1.022 15 V CA 1.276 63.562 62.300 -0.025 0.000 1.067 15 V CB -0.183 31.625 31.823 -0.024 0.000 0.967 15 V HN 1.307 nan 8.190 nan 0.000 0.479 16 G N 3.882 112.659 108.800 -0.038 0.000 2.284 16 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 16 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 16 G C -0.057 174.816 174.900 -0.046 0.000 0.998 16 G CA 0.116 45.191 45.100 -0.041 0.000 0.651 16 G HN 0.827 nan 8.290 nan 0.000 0.489 17 D N -0.010 120.364 120.400 -0.042 0.000 2.414 17 D HA 0.607 5.247 4.640 0.000 0.000 0.259 17 D C 0.782 177.043 176.300 -0.066 0.000 1.269 17 D CA -0.074 53.900 54.000 -0.043 0.000 1.028 17 D CB 0.400 41.183 40.800 -0.029 0.000 1.093 17 D HN 0.276 nan 8.370 nan 0.000 0.545 18 R N -0.012 120.450 120.500 -0.064 0.000 2.494 18 R HA 0.626 4.966 4.340 0.000 0.000 0.305 18 R C -1.463 174.793 176.300 -0.074 0.000 0.959 18 R CA -0.700 55.350 56.100 -0.084 0.000 0.864 18 R CB 1.489 31.744 30.300 -0.075 0.000 1.159 18 R HN 0.185 nan 8.270 nan 0.000 0.446 19 V N 2.112 121.966 119.914 -0.100 0.000 2.914 19 V HA 0.632 4.752 4.120 0.000 0.000 0.314 19 V C -1.230 174.794 176.094 -0.117 0.000 1.084 19 V CA -0.324 61.926 62.300 -0.083 0.000 0.963 19 V CB 2.598 34.378 31.823 -0.072 0.000 1.025 19 V HN 0.811 nan 8.190 nan 0.000 0.432 20 S N 5.591 121.239 115.700 -0.086 0.000 2.720 20 S HA 0.600 5.070 4.470 0.000 0.000 0.278 20 S C -0.951 173.615 174.600 -0.057 0.000 1.172 20 S CA -0.291 57.845 58.200 -0.107 0.000 1.019 20 S CB 1.225 64.379 63.200 -0.076 0.000 1.049 20 S HN 0.567 nan 8.310 nan 0.000 0.483 21 I N 3.412 123.912 120.570 -0.117 0.000 2.321 21 I HA 0.353 4.523 4.170 0.000 0.000 0.291 21 I C 0.824 176.971 176.117 0.050 0.000 0.998 21 I CA -0.300 60.987 61.300 -0.021 0.000 1.227 21 I CB 1.548 39.513 38.000 -0.058 0.000 1.368 21 I HN 0.589 nan 8.210 nan 0.000 0.466 22 T N 2.705 117.344 114.554 0.142 0.000 2.934 22 T HA 0.596 4.946 4.350 0.000 0.000 0.283 22 T C -0.571 174.326 174.700 0.329 0.000 1.005 22 T CA -0.690 61.539 62.100 0.215 0.000 1.041 22 T CB 1.794 70.711 68.868 0.081 0.000 1.042 22 T HN 0.702 nan 8.240 nan 0.000 0.505 23 c N 2.706 121.529 118.600 0.372 0.000 2.608 23 c HA 0.794 5.364 4.570 0.000 0.000 0.325 23 c C -0.954 173.287 174.090 0.251 0.000 1.147 23 c CA -0.699 55.791 56.329 0.269 0.000 1.359 23 c CB 0.531 43.145 42.510 0.174 0.000 1.912 23 c HN 1.252 nan 8.230 nan 0.000 0.466 24 K N 4.215 124.711 120.400 0.160 0.000 2.397 24 K HA 0.798 5.118 4.320 0.000 0.000 0.253 24 K C -0.599 176.076 176.600 0.126 0.000 0.932 24 K CA -0.212 56.160 56.287 0.141 0.000 0.795 24 K CB 1.802 34.342 32.500 0.065 0.000 1.159 24 K HN 0.929 nan 8.250 nan 0.000 0.424 25 A N 1.876 124.796 122.820 0.167 0.000 2.306 25 A HA 0.275 4.595 4.320 0.000 0.000 0.314 25 A C 0.732 178.342 177.584 0.044 0.000 1.164 25 A CA -0.425 51.672 52.037 0.100 0.000 0.822 25 A CB 0.887 20.003 19.000 0.193 0.000 1.130 25 A HN 0.900 nan 8.150 nan 0.000 0.496 26 S N 0.787 116.484 115.700 -0.005 0.000 2.547 26 S HA 0.026 4.496 4.470 0.000 0.000 0.235 26 S C 0.532 175.131 174.600 -0.002 0.000 0.980 26 S CA 1.006 59.202 58.200 -0.008 0.000 0.941 26 S CB -0.691 62.495 63.200 -0.023 0.000 0.763 26 S HN 0.960 nan 8.310 nan 0.000 0.532 27 Q N -0.927 118.877 119.800 0.006 0.000 2.738 27 Q HA 0.390 4.731 4.340 0.000 0.000 0.301 27 Q C -2.047 173.983 176.000 0.050 0.000 0.901 27 Q CA -1.086 54.728 55.803 0.019 0.000 0.756 27 Q CB 0.232 28.975 28.738 0.007 0.000 1.463 27 Q HN -0.019 nan 8.270 nan 0.000 0.432 28 D N 0.503 120.936 120.400 0.054 0.000 2.417 28 D HA 0.126 4.766 4.640 0.000 0.000 0.250 28 D C -0.554 175.819 176.300 0.121 0.000 1.166 28 D CA 0.286 54.335 54.000 0.082 0.000 0.881 28 D CB 1.591 42.425 40.800 0.057 0.000 1.164 28 D HN 0.381 nan 8.370 nan 0.000 0.467 29 V N 6.027 126.061 119.914 0.199 0.000 3.078 29 V HA 0.053 4.173 4.120 0.000 0.000 0.344 29 V C 1.134 177.381 176.094 0.256 0.000 1.409 29 V CA -0.314 62.127 62.300 0.234 0.000 1.146 29 V CB -0.169 31.809 31.823 0.258 0.000 1.126 29 V HN 0.560 nan 8.190 nan 0.000 0.513 30 R N 1.402 122.039 120.500 0.229 0.000 3.707 30 R HA -0.284 4.056 4.340 0.000 0.000 0.437 30 R C 1.354 177.827 176.300 0.288 0.000 0.391 30 R CA 2.985 59.202 56.100 0.196 0.000 0.833 30 R CB -1.618 28.752 30.300 0.116 0.000 0.690 30 R HN 0.674 nan 8.270 nan 0.000 0.397 31 I N -3.041 117.677 120.570 0.245 0.000 3.813 31 I HA 0.535 4.706 4.170 0.000 0.000 0.323 31 I C 0.389 176.658 176.117 0.255 0.000 1.536 31 I CA 0.180 61.658 61.300 0.298 0.000 1.083 31 I CB 1.106 39.249 38.000 0.238 0.000 1.265 31 I HN 0.280 nan 8.210 nan 0.000 0.507 32 A N 1.817 124.743 122.820 0.178 0.000 3.063 32 A HA 0.646 4.966 4.320 0.000 0.000 0.263 32 A C -0.093 177.353 177.584 -0.231 0.000 1.736 32 A CA -0.045 52.057 52.037 0.109 0.000 1.408 32 A CB -0.582 18.481 19.000 0.105 0.000 1.108 32 A HN 0.268 nan 8.150 nan 0.000 0.621 33 V N 0.263 119.970 119.914 -0.345 0.000 2.760 33 V HA 0.777 4.897 4.120 0.000 0.000 0.309 33 V C 0.161 175.952 176.094 -0.504 0.000 1.077 33 V CA -0.195 61.752 62.300 -0.589 0.000 0.910 33 V CB 1.804 32.995 31.823 -1.054 0.000 1.008 33 V HN 0.847 nan 8.190 nan 0.000 0.424 34 A N 3.111 125.574 122.820 -0.596 0.000 2.430 34 A HA 0.964 5.284 4.320 0.000 0.000 0.300 34 A C -2.099 175.082 177.584 -0.671 0.000 1.124 34 A CA -0.600 51.114 52.037 -0.538 0.000 0.766 34 A CB 1.502 20.152 19.000 -0.584 0.000 1.328 34 A HN 0.797 nan 8.150 nan 0.000 0.424 35 W N 0.015 121.034 121.300 -0.468 0.000 2.781 35 W HA 0.644 5.304 4.660 0.000 0.000 0.333 35 W C -1.426 174.846 176.519 -0.413 0.000 1.047 35 W CA 0.081 57.270 57.345 -0.260 0.000 1.236 35 W CB 1.583 30.992 29.460 -0.085 0.000 1.394 35 W HN 0.608 nan 8.180 nan 0.000 0.466 36 Y N 1.295 121.825 120.300 0.383 0.000 2.509 36 Y HA 0.443 4.993 4.550 0.000 0.000 0.341 36 Y C 0.084 176.161 175.900 0.296 0.000 1.038 36 Y CA -1.334 56.934 58.100 0.281 0.000 1.089 36 Y CB 1.988 40.594 38.460 0.243 0.000 1.241 36 Y HN 0.298 nan 8.280 nan 0.000 0.468 37 Q N 2.193 122.167 119.800 0.291 0.000 2.282 37 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 37 Q C -1.415 174.595 176.000 0.017 0.000 0.964 37 Q CA -0.875 54.925 55.803 -0.005 0.000 0.880 37 Q CB 1.638 30.342 28.738 -0.057 0.000 1.286 37 Q HN 0.774 nan 8.270 nan 0.000 0.445 38 Q N 3.503 123.253 119.800 -0.084 0.000 2.397 38 Q HA 0.303 4.644 4.340 0.000 0.000 0.260 38 Q C -1.430 174.527 176.000 -0.072 0.000 1.002 38 Q CA -0.466 55.343 55.803 0.009 0.000 0.716 38 Q CB 1.175 30.011 28.738 0.164 0.000 1.258 38 Q HN 0.489 nan 8.270 nan 0.000 0.477 39 K N 4.225 124.595 120.400 -0.049 0.000 2.270 39 K HA 0.282 4.602 4.320 0.000 0.000 0.276 39 K C -2.264 174.327 176.600 -0.015 0.000 1.023 39 K CA -1.641 54.623 56.287 -0.039 0.000 0.955 39 K CB 0.570 33.062 32.500 -0.013 0.000 0.975 39 K HN 0.443 nan 8.250 nan 0.000 0.471 40 P HA -0.132 nan 4.420 nan 0.000 0.259 40 P C 0.213 177.518 177.300 0.009 0.000 1.163 40 P CA 0.754 63.860 63.100 0.010 0.000 0.760 40 P CB 0.214 31.925 31.700 0.019 0.000 0.762 41 G N 2.096 110.902 108.800 0.010 0.000 2.314 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.292 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.292 41 G C -0.202 174.697 174.900 -0.001 0.000 1.059 41 G CA 0.506 45.609 45.100 0.005 0.000 0.982 41 G HN 0.956 nan 8.290 nan 0.000 0.505 42 Q N -1.600 118.197 119.800 -0.005 0.000 2.633 42 Q HA 0.648 4.988 4.340 0.000 0.000 0.289 42 Q C -0.257 175.733 176.000 -0.017 0.000 0.940 42 Q CA -0.352 55.446 55.803 -0.009 0.000 0.785 42 Q CB 0.510 29.247 28.738 -0.003 0.000 1.467 42 Q HN 0.796 nan 8.270 nan 0.000 0.401 43 S N 1.029 116.714 115.700 -0.024 0.000 2.584 43 S HA 0.516 4.986 4.470 0.000 0.000 0.273 43 S C -2.386 172.197 174.600 -0.028 0.000 1.311 43 S CA -0.930 57.243 58.200 -0.045 0.000 1.034 43 S CB 0.403 63.573 63.200 -0.050 0.000 0.939 43 S HN 0.505 nan 8.310 nan 0.000 0.513 44 P HA 0.277 nan 4.420 nan 0.000 0.267 44 P C -0.573 176.758 177.300 0.051 0.000 1.201 44 P CA -0.105 62.999 63.100 0.006 0.000 0.775 44 P CB 0.322 31.955 31.700 -0.113 0.000 0.854 45 K N 1.090 121.578 120.400 0.147 0.000 2.375 45 K HA 0.548 4.868 4.320 0.000 0.000 0.249 45 K C -1.139 175.618 176.600 0.261 0.000 0.942 45 K CA -0.948 55.428 56.287 0.149 0.000 0.806 45 K CB 1.085 33.632 32.500 0.078 0.000 1.227 45 K HN 0.229 nan 8.250 nan 0.000 0.430 46 L N 4.168 125.486 121.223 0.158 0.000 2.319 46 L HA 0.315 4.655 4.340 0.000 0.000 0.280 46 L C -0.177 176.679 176.870 -0.024 0.000 1.099 46 L CA 0.512 55.342 54.840 -0.016 0.000 0.828 46 L CB 0.184 42.104 42.059 -0.231 0.000 1.150 46 L HN 0.765 nan 8.230 nan 0.000 0.442 47 L N 4.807 125.992 121.223 -0.063 0.000 2.453 47 L HA 0.319 4.659 4.340 0.000 0.000 0.190 47 L C -0.092 176.799 176.870 0.036 0.000 1.093 47 L CA -0.018 54.804 54.840 -0.030 0.000 0.834 47 L CB 0.085 42.087 42.059 -0.096 0.000 1.090 47 L HN 0.424 nan 8.230 nan 0.000 0.489 48 I N -0.519 120.072 120.570 0.035 0.000 2.689 48 I HA 0.347 4.517 4.170 0.000 0.000 0.299 48 I C -1.007 175.113 176.117 0.006 0.000 1.059 48 I CA -0.749 60.572 61.300 0.035 0.000 1.055 48 I CB 1.728 39.830 38.000 0.169 0.000 1.243 48 I HN 0.058 nan 8.210 nan 0.000 0.425 49 Y N -0.046 120.207 120.300 -0.078 0.000 2.588 49 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 49 Y C -1.052 174.809 175.900 -0.066 0.000 1.065 49 Y CA -2.203 55.737 58.100 -0.268 0.000 1.038 49 Y CB 0.671 38.876 38.460 -0.426 0.000 1.297 49 Y HN 0.672 nan 8.280 nan 0.000 0.467 50 W N 2.039 123.394 121.300 0.092 0.000 6.199 50 W HA -0.117 4.543 4.660 0.000 0.000 0.416 50 W C 1.228 177.750 176.519 0.005 0.000 1.636 50 W CA 0.888 58.252 57.345 0.033 0.000 1.040 50 W CB -1.395 28.122 29.460 0.094 0.000 2.854 50 W HN 1.349 nan 8.180 nan 0.000 1.467 51 A N -1.174 121.756 122.820 0.183 0.000 4.555 51 A HA -0.424 3.896 4.320 0.000 0.000 0.259 51 A C 1.538 179.249 177.584 0.210 0.000 0.748 51 A CA 2.984 55.149 52.037 0.213 0.000 1.049 51 A CB -1.716 17.489 19.000 0.342 0.000 1.015 51 A HN 1.685 nan 8.150 nan 0.000 0.674 52 S N -4.147 111.621 115.700 0.112 0.000 2.933 52 S HA 0.307 4.777 4.470 0.000 0.000 0.236 52 S C -0.079 174.494 174.600 -0.046 0.000 0.836 52 S CA 0.669 58.901 58.200 0.054 0.000 1.298 52 S CB -0.600 62.640 63.200 0.067 0.000 1.243 52 S HN 0.822 nan 8.310 nan 0.000 0.607 53 T N 3.313 117.767 114.554 -0.166 0.000 2.727 53 T HA 0.393 4.743 4.350 0.000 0.000 0.298 53 T C -0.060 174.358 174.700 -0.471 0.000 0.942 53 T CA -0.293 61.599 62.100 -0.347 0.000 0.997 53 T CB 0.791 69.376 68.868 -0.470 0.000 0.917 53 T HN 0.383 nan 8.240 nan 0.000 0.487 54 R N 2.637 123.014 120.500 -0.206 0.000 2.543 54 R HA 0.129 4.469 4.340 0.000 0.000 0.277 54 R C 0.299 176.591 176.300 -0.014 0.000 1.074 54 R CA -0.427 55.627 56.100 -0.077 0.000 1.076 54 R CB 0.422 30.721 30.300 -0.002 0.000 0.993 54 R HN 0.696 nan 8.270 nan 0.000 0.459 55 H N 1.684 120.764 119.070 0.018 0.000 2.508 55 H HA 0.131 4.688 4.556 0.000 0.000 0.358 55 H C -0.555 174.837 175.328 0.107 0.000 1.212 55 H CA -0.526 55.626 56.048 0.172 0.000 1.356 55 H CB 1.132 31.025 29.762 0.218 0.000 1.525 55 H HN 0.600 nan 8.280 nan 0.000 0.578 56 T N 1.477 115.624 114.554 -0.678 0.000 2.831 56 T HA 0.182 4.532 4.350 0.000 0.000 0.291 56 T C 1.206 175.774 174.700 -0.220 0.000 0.981 56 T CA 0.667 62.534 62.100 -0.388 0.000 1.174 56 T CB 0.138 68.796 68.868 -0.350 0.000 0.929 56 T HN 0.844 nan 8.240 nan 0.000 0.532 57 G N 2.136 110.894 108.800 -0.070 0.000 2.176 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 57 G C 0.165 175.093 174.900 0.047 0.000 0.979 57 G CA -0.188 44.912 45.100 0.000 0.000 0.641 57 G HN 0.793 nan 8.290 nan 0.000 0.530 58 V N 3.692 123.639 119.914 0.056 0.000 2.461 58 V HA 0.420 4.540 4.120 0.000 0.000 0.275 58 V C -0.896 175.301 176.094 0.172 0.000 1.047 58 V CA -1.138 61.214 62.300 0.088 0.000 0.955 58 V CB 1.346 33.193 31.823 0.041 0.000 0.988 58 V HN 0.293 nan 8.190 nan 0.000 0.471 59 P HA 0.102 nan 4.420 nan 0.000 0.268 59 P C -0.190 177.243 177.300 0.223 0.000 1.205 59 P CA -0.283 62.949 63.100 0.221 0.000 0.771 59 P CB 0.713 32.545 31.700 0.220 0.000 0.858 60 D N 1.987 122.442 120.400 0.092 0.000 2.379 60 D HA -0.116 4.524 4.640 0.000 0.000 0.243 60 D C 1.288 177.571 176.300 -0.029 0.000 1.088 60 D CA 0.579 54.607 54.000 0.046 0.000 0.925 60 D CB -0.502 40.307 40.800 0.015 0.000 0.888 60 D HN 0.340 nan 8.370 nan 0.000 0.529 61 R N -0.511 119.916 120.500 -0.122 0.000 2.115 61 R HA 0.085 4.426 4.340 0.000 0.000 0.226 61 R C 0.108 176.185 176.300 -0.370 0.000 1.100 61 R CA 0.363 56.275 56.100 -0.313 0.000 0.980 61 R CB -0.183 29.798 30.300 -0.531 0.000 0.875 61 R HN 0.167 nan 8.270 nan 0.000 0.445 62 F N 1.160 121.069 119.950 -0.068 0.000 2.467 62 F HA 0.169 4.696 4.527 0.000 0.000 0.362 62 F C 0.858 176.592 175.800 -0.109 0.000 1.090 62 F CA -0.137 57.799 58.000 -0.106 0.000 1.202 62 F CB 1.038 39.997 39.000 -0.068 0.000 1.113 62 F HN -0.099 nan 8.300 nan 0.000 0.541 63 T N 0.312 114.865 114.554 -0.002 0.000 2.916 63 T HA 0.793 5.143 4.350 0.000 0.000 0.305 63 T C -0.462 174.174 174.700 -0.107 0.000 1.119 63 T CA -0.897 61.179 62.100 -0.040 0.000 1.008 63 T CB 1.642 70.481 68.868 -0.048 0.000 1.129 63 T HN 0.814 nan 8.240 nan 0.000 0.480 64 G N 0.836 109.596 108.800 -0.067 0.000 2.420 64 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 64 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 64 G C -1.067 173.860 174.900 0.045 0.000 1.168 64 G CA -0.822 44.250 45.100 -0.046 0.000 0.936 64 G HN 0.929 nan 8.290 nan 0.000 0.479 65 S N -1.348 114.421 115.700 0.115 0.000 2.550 65 S HA 0.930 5.401 4.470 0.000 0.000 0.270 65 S C -0.126 174.590 174.600 0.193 0.000 1.145 65 S CA 0.046 58.315 58.200 0.114 0.000 0.852 65 S CB 2.008 65.231 63.200 0.038 0.000 1.119 65 S HN 2.161 nan 8.310 nan 0.000 0.465 66 G N 0.551 109.422 108.800 0.118 0.000 2.402 66 G HA2 0.367 4.327 3.960 0.000 0.000 0.666 66 G HA3 0.367 4.327 3.960 0.000 0.000 0.666 66 G C -1.093 173.854 174.900 0.079 0.000 1.402 66 G CA -0.245 44.846 45.100 -0.015 0.000 0.920 66 G HN 1.028 nan 8.290 nan 0.000 0.651 67 S N 0.342 115.968 115.700 -0.124 0.000 2.649 67 S HA 0.880 5.350 4.470 0.000 0.000 0.274 67 S C 0.735 175.255 174.600 -0.133 0.000 1.176 67 S CA 1.350 59.558 58.200 0.014 0.000 0.988 67 S CB 0.844 64.060 63.200 0.026 0.000 1.071 67 S HN 2.871 nan 8.310 nan 0.000 0.478 68 G N 3.340 112.124 108.800 -0.027 0.000 2.130 68 G HA2 -0.167 3.793 3.960 0.000 0.000 0.222 68 G HA3 -0.167 3.793 3.960 0.000 0.000 0.222 68 G C 0.722 175.614 174.900 -0.013 0.000 1.694 68 G CA 0.942 46.016 45.100 -0.044 0.000 1.432 68 G HN 1.706 nan 8.290 nan 0.000 0.476 69 T N -2.395 112.032 114.554 -0.212 0.000 2.992 69 T HA 0.356 4.706 4.350 0.000 0.000 0.255 69 T C -0.152 174.395 174.700 -0.255 0.000 0.938 69 T CA 1.059 63.107 62.100 -0.087 0.000 0.895 69 T CB 0.826 69.674 68.868 -0.032 0.000 1.221 69 T HN 0.409 nan 8.240 nan 0.000 0.512 70 D N 1.347 121.406 120.400 -0.570 0.000 2.440 70 D HA 0.471 5.111 4.640 0.000 0.000 0.239 70 D C -1.379 174.558 176.300 -0.605 0.000 1.084 70 D CA -0.277 53.484 54.000 -0.398 0.000 0.843 70 D CB 1.279 41.970 40.800 -0.182 0.000 1.097 70 D HN 0.254 nan 8.370 nan 0.000 0.531 71 F N 0.480 120.518 119.950 0.147 0.000 2.507 71 F HA 0.453 4.980 4.527 0.000 0.000 0.327 71 F C 0.831 176.827 175.800 0.326 0.000 1.068 71 F CA -0.488 57.666 58.000 0.256 0.000 0.965 71 F CB 2.067 41.245 39.000 0.296 0.000 1.192 71 F HN -0.079 nan 8.300 nan 0.000 0.476 72 T N 3.076 117.871 114.554 0.402 0.000 2.952 72 T HA 0.518 4.869 4.350 0.000 0.000 0.305 72 T C -1.654 172.897 174.700 -0.248 0.000 1.064 72 T CA -0.512 61.648 62.100 0.101 0.000 1.008 72 T CB 1.819 70.694 68.868 0.011 0.000 1.078 72 T HN 0.467 nan 8.240 nan 0.000 0.459 73 L N 2.732 123.542 121.223 -0.688 0.000 2.322 73 L HA 0.807 5.148 4.340 0.000 0.000 0.281 73 L C -0.676 175.904 176.870 -0.483 0.000 1.014 73 L CA 0.176 54.450 54.840 -0.943 0.000 0.815 73 L CB 1.725 42.718 42.059 -1.776 0.000 1.247 73 L HN 0.652 nan 8.230 nan 0.000 0.421 74 T N 6.422 120.775 114.554 -0.334 0.000 2.812 74 T HA 0.610 4.961 4.350 0.000 0.000 0.282 74 T C -0.360 174.193 174.700 -0.245 0.000 0.990 74 T CA -0.117 61.840 62.100 -0.238 0.000 0.960 74 T CB 0.879 69.650 68.868 -0.163 0.000 0.948 74 T HN 0.455 nan 8.240 nan 0.000 0.438 75 I N 2.540 122.944 120.570 -0.276 0.000 2.362 75 I HA 0.401 4.571 4.170 0.000 0.000 0.289 75 I C 0.315 176.263 176.117 -0.282 0.000 0.994 75 I CA -0.563 60.505 61.300 -0.387 0.000 1.158 75 I CB 1.634 39.380 38.000 -0.422 0.000 1.315 75 I HN 0.504 nan 8.210 nan 0.000 0.451 76 S N 4.473 119.996 115.700 -0.294 0.000 2.608 76 S HA 0.275 4.745 4.470 0.000 0.000 0.291 76 S C 0.438 174.919 174.600 -0.198 0.000 1.146 76 S CA -0.529 57.554 58.200 -0.196 0.000 1.043 76 S CB 1.060 64.165 63.200 -0.159 0.000 1.037 76 S HN 0.797 nan 8.310 nan 0.000 0.520 77 N N 1.285 119.904 118.700 -0.135 0.000 2.669 77 N HA -0.169 4.571 4.740 0.000 0.000 0.266 77 N C -0.608 174.825 175.510 -0.129 0.000 1.024 77 N CA 0.184 53.167 53.050 -0.112 0.000 0.766 77 N CB -1.406 37.019 38.487 -0.105 0.000 0.898 77 N HN 0.427 nan 8.380 nan 0.000 0.548 78 V N 2.745 122.588 119.914 -0.118 0.000 2.475 78 V HA -0.088 4.032 4.120 0.000 0.000 0.292 78 V C 1.273 177.332 176.094 -0.058 0.000 1.003 78 V CA 0.356 62.595 62.300 -0.101 0.000 1.120 78 V CB 0.472 32.258 31.823 -0.062 0.000 0.937 78 V HN 0.355 nan 8.190 nan 0.000 0.476 79 Q N 3.528 123.299 119.800 -0.047 0.000 2.316 79 Q HA 0.259 4.599 4.340 0.000 0.000 0.215 79 Q C 1.549 177.558 176.000 0.015 0.000 1.020 79 Q CA 0.240 56.035 55.803 -0.012 0.000 0.970 79 Q CB 0.607 29.350 28.738 0.008 0.000 1.187 79 Q HN 0.831 nan 8.270 nan 0.000 0.546 80 S N 0.239 115.948 115.700 0.015 0.000 2.357 80 S HA -0.176 4.295 4.470 0.000 0.000 0.221 80 S C 1.247 175.875 174.600 0.046 0.000 1.031 80 S CA 1.260 59.472 58.200 0.019 0.000 0.982 80 S CB -0.376 62.824 63.200 -0.000 0.000 0.853 80 S HN 0.695 nan 8.310 nan 0.000 0.458 81 E N 1.851 122.083 120.200 0.053 0.000 2.533 81 E HA -0.064 4.286 4.350 0.000 0.000 0.203 81 E C 0.219 176.899 176.600 0.133 0.000 1.101 81 E CA 0.900 57.346 56.400 0.076 0.000 0.894 81 E CB -0.478 29.264 29.700 0.071 0.000 0.843 81 E HN 0.424 nan 8.360 nan 0.000 0.552 82 D N 0.336 120.836 120.400 0.165 0.000 2.369 82 D HA 0.072 4.712 4.640 0.000 0.000 0.211 82 D C 0.089 176.560 176.300 0.285 0.000 1.077 82 D CA -0.136 54.044 54.000 0.300 0.000 0.842 82 D CB 0.205 41.178 40.800 0.288 0.000 0.947 82 D HN 0.274 nan 8.370 nan 0.000 0.509 83 L N 1.307 122.627 121.223 0.162 0.000 2.530 83 L HA 0.344 4.684 4.340 0.000 0.000 0.273 83 L C -0.122 176.795 176.870 0.078 0.000 1.141 83 L CA 0.112 55.030 54.840 0.130 0.000 0.905 83 L CB -0.124 41.983 42.059 0.081 0.000 1.202 83 L HN -0.018 nan 8.230 nan 0.000 0.473 84 A N 4.388 127.238 122.820 0.049 0.000 2.428 84 A HA 0.327 4.647 4.320 0.000 0.000 0.304 84 A C -1.893 175.527 177.584 -0.273 0.000 1.085 84 A CA -0.701 51.252 52.037 -0.141 0.000 0.605 84 A CB 0.774 19.628 19.000 -0.243 0.000 1.393 84 A HN 0.548 nan 8.150 nan 0.000 0.541 85 D N -0.326 119.818 120.400 -0.427 0.000 2.192 85 D HA 0.617 5.258 4.640 0.000 0.000 0.246 85 D C -1.784 174.068 176.300 -0.747 0.000 1.042 85 D CA 0.255 53.967 54.000 -0.480 0.000 0.847 85 D CB 0.928 41.522 40.800 -0.344 0.000 1.186 85 D HN 0.317 nan 8.370 nan 0.000 0.461 86 Y N 2.498 122.613 120.300 -0.309 0.000 2.331 86 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 86 Y C -0.488 175.315 175.900 -0.161 0.000 0.960 86 Y CA -0.818 57.234 58.100 -0.079 0.000 1.130 86 Y CB 1.215 39.742 38.460 0.111 0.000 1.164 86 Y HN 0.138 nan 8.280 nan 0.000 0.458 87 F N 2.183 122.374 119.950 0.403 0.000 2.508 87 F HA 0.649 5.176 4.527 0.000 0.000 0.325 87 F C -0.050 175.854 175.800 0.173 0.000 1.090 87 F CA -1.304 56.873 58.000 0.295 0.000 0.945 87 F CB 1.214 40.372 39.000 0.263 0.000 1.156 87 F HN 0.470 nan 8.300 nan 0.000 0.463 88 c N 1.273 119.896 118.600 0.038 0.000 2.376 88 c HA 0.765 5.335 4.570 0.000 0.000 0.335 88 c C -0.532 173.436 174.090 -0.204 0.000 1.229 88 c CA -0.734 55.229 56.329 -0.610 0.000 1.867 88 c CB 1.169 42.992 42.510 -1.144 0.000 2.319 88 c HN 0.889 nan 8.230 nan 0.000 0.515 89 Q N 1.664 121.226 119.800 -0.397 0.000 2.365 89 Q HA 0.362 4.702 4.340 0.000 0.000 0.269 89 Q C -1.299 174.406 176.000 -0.493 0.000 1.061 89 Q CA -0.233 55.261 55.803 -0.514 0.000 0.816 89 Q CB 1.598 30.038 28.738 -0.496 0.000 1.325 89 Q HN 1.030 nan 8.270 nan 0.000 0.446 90 H N 3.070 121.826 119.070 -0.523 0.000 2.459 90 H HA 0.313 4.869 4.556 0.000 0.000 0.332 90 H C -0.621 174.463 175.328 -0.408 0.000 1.094 90 H CA -0.557 55.247 56.048 -0.406 0.000 1.224 90 H CB 1.051 30.662 29.762 -0.251 0.000 1.449 90 H HN 0.802 nan 8.280 nan 0.000 0.484 91 C N 3.328 122.066 119.300 -0.937 0.000 3.104 91 C HA 0.253 4.713 4.460 0.000 0.000 0.284 91 C C 2.347 177.010 174.990 -0.546 0.000 1.326 91 C CA 0.203 58.693 59.018 -0.880 0.000 1.725 91 C CB -0.685 26.572 27.740 -0.806 0.000 2.156 91 C HN 0.957 nan 8.230 nan 0.000 0.638 92 G N 1.695 110.084 108.800 -0.686 0.000 2.442 92 G HA2 0.099 4.059 3.960 0.000 0.000 0.219 92 G HA3 0.099 4.059 3.960 0.000 0.000 0.219 92 G C 0.644 175.481 174.900 -0.104 0.000 1.141 92 G CA 1.627 46.609 45.100 -0.195 0.000 0.763 92 G HN 0.723 nan 8.290 nan 0.000 0.554 93 S N -2.313 113.300 115.700 -0.145 0.000 2.588 93 S HA 0.582 5.053 4.470 0.000 0.000 0.269 93 S C -1.467 173.068 174.600 -0.108 0.000 1.157 93 S CA -1.107 57.055 58.200 -0.063 0.000 0.824 93 S CB 1.091 64.339 63.200 0.081 0.000 1.126 93 S HN 0.042 nan 8.310 nan 0.000 0.464 94 Y N 2.161 122.436 120.300 -0.041 0.000 2.304 94 Y HA 0.598 5.148 4.550 0.000 0.000 0.328 94 Y C -1.571 174.278 175.900 -0.085 0.000 1.123 94 Y CA -1.334 56.639 58.100 -0.211 0.000 1.218 94 Y CB 0.502 38.804 38.460 -0.263 0.000 1.207 94 Y HN 0.584 nan 8.280 nan 0.000 0.495 95 P HA 0.289 nan 4.420 nan 0.000 0.284 95 P C -1.228 176.108 177.300 0.059 0.000 1.258 95 P CA -0.526 62.570 63.100 -0.008 0.000 0.824 95 P CB 0.852 32.554 31.700 0.004 0.000 1.038 96 F N 0.591 120.561 119.950 0.034 0.000 2.484 96 F HA 0.280 4.807 4.527 0.000 0.000 0.360 96 F C 1.557 177.319 175.800 -0.063 0.000 1.101 96 F CA -0.170 57.765 58.000 -0.108 0.000 1.251 96 F CB -0.195 38.650 39.000 -0.259 0.000 1.132 96 F HN 0.233 nan 8.300 nan 0.000 0.570 97 T N 0.016 114.653 114.554 0.138 0.000 2.912 97 T HA 0.774 5.124 4.350 0.000 0.000 0.288 97 T C -0.817 173.836 174.700 -0.079 0.000 1.030 97 T CA -0.742 61.411 62.100 0.088 0.000 1.020 97 T CB 1.464 70.384 68.868 0.087 0.000 1.056 97 T HN 0.206 nan 8.240 nan 0.000 0.480 98 F N -0.148 119.823 119.950 0.034 0.000 2.575 98 F HA 0.706 5.234 4.527 0.000 0.000 0.330 98 F C 1.062 176.887 175.800 0.041 0.000 1.056 98 F CA -0.669 57.340 58.000 0.015 0.000 0.964 98 F CB 1.887 40.862 39.000 -0.041 0.000 1.258 98 F HN 0.980 nan 8.300 nan 0.000 0.484 99 G N -0.149 108.830 108.800 0.300 0.000 2.425 99 G HA2 0.368 4.328 3.960 0.000 0.000 0.302 99 G HA3 0.368 4.328 3.960 0.000 0.000 0.302 99 G C 0.437 175.526 174.900 0.315 0.000 1.159 99 G CA -0.465 44.759 45.100 0.206 0.000 0.865 99 G HN 0.700 nan 8.290 nan 0.000 0.515 100 S N 0.012 115.839 115.700 0.213 0.000 2.423 100 S HA 0.144 4.614 4.470 0.000 0.000 0.238 100 S C 1.429 176.149 174.600 0.200 0.000 1.028 100 S CA 0.862 59.175 58.200 0.188 0.000 1.000 100 S CB -0.723 62.536 63.200 0.099 0.000 0.797 100 S HN 2.236 nan 8.310 nan 0.000 0.487 101 G N -0.434 108.423 108.800 0.094 0.000 2.675 101 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 101 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 101 G C -0.756 174.011 174.900 -0.221 0.000 1.215 101 G CA -0.590 44.261 45.100 -0.416 0.000 0.777 101 G HN 0.340 nan 8.290 nan 0.000 0.638 102 T N 2.303 116.722 114.554 -0.224 0.000 2.949 102 T HA 0.483 4.833 4.350 0.000 0.000 0.300 102 T C 0.009 174.660 174.700 -0.082 0.000 0.988 102 T CA -0.660 61.390 62.100 -0.083 0.000 0.993 102 T CB 1.562 70.488 68.868 0.096 0.000 0.984 102 T HN 0.656 nan 8.240 nan 0.000 0.442 103 K N 2.883 123.157 120.400 -0.210 0.000 2.172 103 K HA 0.487 4.807 4.320 0.000 0.000 0.276 103 K C -0.789 175.881 176.600 0.117 0.000 1.013 103 K CA -0.813 55.410 56.287 -0.107 0.000 0.913 103 K CB 0.945 33.315 32.500 -0.217 0.000 1.055 103 K HN 0.380 nan 8.250 nan 0.000 0.461 104 L N 4.170 125.516 121.223 0.205 0.000 2.257 104 L HA 0.219 4.559 4.340 0.000 0.000 0.290 104 L C -0.365 176.645 176.870 0.234 0.000 1.044 104 L CA 0.122 55.108 54.840 0.244 0.000 0.810 104 L CB 1.007 43.253 42.059 0.312 0.000 1.193 104 L HN 0.564 nan 8.230 nan 0.000 0.425 105 E N 5.978 126.331 120.200 0.254 0.000 2.156 105 E HA 0.227 4.577 4.350 0.000 0.000 0.279 105 E C -1.005 175.705 176.600 0.182 0.000 0.965 105 E CA -0.728 55.823 56.400 0.251 0.000 0.789 105 E CB 1.194 31.074 29.700 0.299 0.000 1.098 105 E HN 0.503 nan 8.360 nan 0.000 0.397 106 I N 4.198 124.851 120.570 0.138 0.000 2.371 106 I HA 0.110 4.280 4.170 0.000 0.000 0.290 106 I C 0.679 176.823 176.117 0.045 0.000 1.028 106 I CA -0.311 61.029 61.300 0.067 0.000 1.345 106 I CB 0.830 38.841 38.000 0.019 0.000 1.407 106 I HN 0.437 nan 8.210 nan 0.000 0.501 107 K N 7.160 127.578 120.400 0.031 0.000 2.368 107 K HA 0.245 4.565 4.320 0.000 0.000 0.282 107 K C -0.198 176.290 176.600 -0.187 0.000 1.035 107 K CA -0.083 56.204 56.287 0.001 0.000 0.973 107 K CB 0.967 33.494 32.500 0.045 0.000 0.957 107 K HN 0.594 nan 8.250 nan 0.000 0.474 108 R N 2.067 122.302 120.500 -0.441 0.000 2.831 108 R HA 0.544 4.884 4.340 0.000 0.000 0.266 108 R C -1.324 174.776 176.300 -0.333 0.000 1.051 108 R CA -0.835 54.954 56.100 -0.518 0.000 0.943 108 R CB 1.669 31.421 30.300 -0.913 0.000 1.228 108 R HN 0.752 nan 8.270 nan 0.000 0.467 109 A N 1.109 123.832 122.820 -0.162 0.000 2.304 109 A HA 0.283 4.603 4.320 0.000 0.000 0.271 109 A C -0.715 176.960 177.584 0.151 0.000 1.091 109 A CA -0.349 51.698 52.037 0.017 0.000 0.812 109 A CB 0.213 19.224 19.000 0.019 0.000 1.056 109 A HN 0.636 nan 8.150 nan 0.000 0.489 110 D N 0.119 120.661 120.400 0.237 0.000 2.382 110 D HA 0.482 5.122 4.640 0.000 0.000 0.240 110 D C 0.045 176.508 176.300 0.271 0.000 1.146 110 D CA 1.291 55.490 54.000 0.332 0.000 0.897 110 D CB 0.944 41.864 40.800 0.199 0.000 1.197 110 D HN 0.773 nan 8.370 nan 0.000 0.432 111 A N 0.433 123.475 122.820 0.370 0.000 2.459 111 A HA 0.692 5.012 4.320 0.000 0.000 0.296 111 A C -0.861 176.963 177.584 0.399 0.000 1.039 111 A CA -0.679 51.544 52.037 0.309 0.000 0.698 111 A CB 1.480 20.634 19.000 0.258 0.000 1.261 111 A HN 0.544 nan 8.150 nan 0.000 0.405 112 A N 3.454 126.441 122.820 0.278 0.000 2.304 112 A HA 0.869 5.189 4.320 0.000 0.000 0.301 112 A C -2.415 175.245 177.584 0.128 0.000 1.132 112 A CA -1.701 50.479 52.037 0.238 0.000 0.819 112 A CB 0.041 19.150 19.000 0.181 0.000 1.094 112 A HN 0.604 nan 8.150 nan 0.000 0.492 113 P HA 0.180 nan 4.420 nan 0.000 0.272 113 P C -0.487 176.840 177.300 0.044 0.000 1.223 113 P CA 0.142 63.259 63.100 0.029 0.000 0.784 113 P CB 0.571 32.126 31.700 -0.242 0.000 0.923 114 T N 1.981 116.587 114.554 0.087 0.000 2.781 114 T HA 0.298 4.648 4.350 0.000 0.000 0.305 114 T C 0.275 175.015 174.700 0.067 0.000 1.001 114 T CA -0.331 61.809 62.100 0.067 0.000 0.950 114 T CB 0.150 69.065 68.868 0.079 0.000 0.955 114 T HN 0.076 nan 8.240 nan 0.000 0.471 115 V N 3.227 123.153 119.914 0.019 0.000 2.743 115 V HA 0.642 4.762 4.120 0.000 0.000 0.301 115 V C 0.257 176.342 176.094 -0.014 0.000 1.057 115 V CA -0.533 61.766 62.300 -0.002 0.000 1.006 115 V CB 1.795 33.577 31.823 -0.069 0.000 1.024 115 V HN 0.908 nan 8.190 nan 0.000 0.473 116 S N 3.384 119.066 115.700 -0.030 0.000 2.614 116 S HA 0.591 5.061 4.470 0.000 0.000 0.275 116 S C -0.811 173.605 174.600 -0.307 0.000 1.161 116 S CA -0.351 57.740 58.200 -0.181 0.000 0.969 116 S CB 1.670 64.820 63.200 -0.083 0.000 1.059 116 S HN 0.662 nan 8.310 nan 0.000 0.482 117 I N 2.958 123.268 120.570 -0.434 0.000 2.493 117 I HA 0.703 4.874 4.170 0.000 0.000 0.298 117 I C -1.862 173.909 176.117 -0.577 0.000 0.998 117 I CA -1.025 60.113 61.300 -0.270 0.000 1.137 117 I CB 0.899 38.896 38.000 -0.005 0.000 1.310 117 I HN 0.581 nan 8.210 nan 0.000 0.445 118 F N 7.410 127.284 119.950 -0.126 0.000 2.539 118 F HA 0.518 5.045 4.527 0.000 0.000 0.318 118 F C -2.237 173.327 175.800 -0.393 0.000 1.135 118 F CA -2.090 55.753 58.000 -0.261 0.000 0.915 118 F CB 1.611 40.476 39.000 -0.225 0.000 1.176 118 F HN 0.258 nan 8.300 nan 0.000 0.440 119 P HA 0.200 nan 4.420 nan 0.000 0.274 119 P C -2.714 174.404 177.300 -0.303 0.000 1.237 119 P CA -1.586 61.108 63.100 -0.675 0.000 0.793 119 P CB 0.218 31.451 31.700 -0.778 0.000 0.977 120 P HA -0.011 nan 4.420 nan 0.000 0.262 120 P C 0.072 177.247 177.300 -0.208 0.000 1.182 120 P CA 0.589 63.468 63.100 -0.370 0.000 0.761 120 P CB -0.034 31.250 31.700 -0.693 0.000 0.795 121 S N 1.564 117.176 115.700 -0.146 0.000 2.576 121 S HA 0.071 4.542 4.470 0.000 0.000 0.276 121 S C 1.315 175.884 174.600 -0.053 0.000 1.339 121 S CA -0.476 57.673 58.200 -0.085 0.000 1.039 121 S CB 0.450 63.603 63.200 -0.077 0.000 0.902 121 S HN 0.377 nan 8.310 nan 0.000 0.516 122 S N 2.321 118.007 115.700 -0.022 0.000 2.374 122 S HA -0.209 4.262 4.470 0.000 0.000 0.227 122 S C 1.723 176.320 174.600 -0.005 0.000 1.037 122 S CA 1.934 60.136 58.200 0.002 0.000 1.024 122 S CB -0.558 62.647 63.200 0.008 0.000 0.861 122 S HN 0.863 nan 8.310 nan 0.000 0.456 123 E N 1.560 121.750 120.200 -0.017 0.000 2.077 123 E HA -0.164 4.186 4.350 0.000 0.000 0.193 123 E C 2.108 178.693 176.600 -0.025 0.000 0.989 123 E CA 1.043 57.431 56.400 -0.019 0.000 0.800 123 E CB -0.402 29.284 29.700 -0.024 0.000 0.746 123 E HN 0.580 nan 8.360 nan 0.000 0.452 124 Q N 0.369 120.144 119.800 -0.041 0.000 2.050 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 124 Q C 2.188 178.165 176.000 -0.037 0.000 0.980 124 Q CA 1.111 56.883 55.803 -0.052 0.000 0.840 124 Q CB -0.127 28.560 28.738 -0.085 0.000 0.898 124 Q HN 0.320 nan 8.270 nan 0.000 0.424 125 L N 0.532 121.738 121.223 -0.027 0.000 2.079 125 L HA -0.218 4.122 4.340 0.000 0.000 0.210 125 L C 2.776 179.657 176.870 0.018 0.000 1.081 125 L CA 1.751 56.597 54.840 0.009 0.000 0.752 125 L CB -0.905 41.184 42.059 0.050 0.000 0.896 125 L HN 0.484 nan 8.230 nan 0.000 0.433 126 T N -4.375 110.186 114.554 0.011 0.000 2.803 126 T HA -0.144 4.207 4.350 0.000 0.000 0.269 126 T C 1.377 176.081 174.700 0.006 0.000 1.052 126 T CA 1.491 63.597 62.100 0.011 0.000 1.136 126 T CB -0.276 68.596 68.868 0.006 0.000 0.864 126 T HN 0.203 nan 8.240 nan 0.000 0.467 127 S N 0.583 116.282 115.700 -0.002 0.000 2.506 127 S HA 0.539 5.009 4.470 0.000 0.000 0.245 127 S C 1.398 175.995 174.600 -0.005 0.000 1.088 127 S CA -0.226 57.971 58.200 -0.005 0.000 1.099 127 S CB -0.079 63.115 63.200 -0.010 0.000 0.805 127 S HN 0.966 nan 8.310 nan 0.000 0.461 128 G N 1.109 109.911 108.800 0.003 0.000 2.212 128 G HA2 -0.216 3.745 3.960 0.000 0.000 0.267 128 G HA3 -0.216 3.745 3.960 0.000 0.000 0.267 128 G C 0.329 175.229 174.900 0.000 0.000 1.002 128 G CA 0.186 45.290 45.100 0.008 0.000 0.729 128 G HN 0.850 nan 8.290 nan 0.000 0.517 129 G N -1.775 107.012 108.800 -0.020 0.000 2.644 129 G HA2 0.894 4.855 3.960 0.000 0.000 0.307 129 G HA3 0.894 4.855 3.960 0.000 0.000 0.307 129 G C -0.501 174.349 174.900 -0.084 0.000 1.250 129 G CA -0.236 44.837 45.100 -0.044 0.000 0.996 129 G HN 1.634 nan 8.290 nan 0.000 0.489 130 A N 0.279 123.020 122.820 -0.132 0.000 2.679 130 A HA 0.662 4.982 4.320 0.000 0.000 0.288 130 A C -0.400 177.004 177.584 -0.300 0.000 1.160 130 A CA -0.411 51.461 52.037 -0.275 0.000 0.763 130 A CB 0.958 19.777 19.000 -0.302 0.000 1.270 130 A HN 0.668 nan 8.150 nan 0.000 0.417 131 S N 1.292 116.821 115.700 -0.285 0.000 2.438 131 S HA 0.495 4.965 4.470 0.000 0.000 0.316 131 S C -0.032 174.395 174.600 -0.289 0.000 1.084 131 S CA -0.433 57.609 58.200 -0.263 0.000 1.107 131 S CB 1.141 64.229 63.200 -0.188 0.000 0.981 131 S HN 0.607 nan 8.310 nan 0.000 0.466 132 V N 4.587 124.303 119.914 -0.330 0.000 2.383 132 V HA 0.423 4.543 4.120 0.000 0.000 0.275 132 V C 0.123 176.175 176.094 -0.070 0.000 1.036 132 V CA -0.625 61.561 62.300 -0.189 0.000 0.889 132 V CB 1.048 32.779 31.823 -0.153 0.000 0.985 132 V HN 0.618 nan 8.190 nan 0.000 0.459 133 V N 3.577 123.540 119.914 0.082 0.000 2.732 133 V HA 0.588 4.708 4.120 0.000 0.000 0.310 133 V C -0.137 176.064 176.094 0.179 0.000 1.053 133 V CA -0.528 61.810 62.300 0.064 0.000 0.957 133 V CB 1.926 33.616 31.823 -0.221 0.000 1.018 133 V HN 1.021 nan 8.190 nan 0.000 0.452 134 c N 4.841 123.470 118.600 0.048 0.000 2.599 134 c HA 0.685 5.256 4.570 0.000 0.000 0.354 134 c C -1.274 172.771 174.090 -0.075 0.000 1.092 134 c CA -0.675 55.620 56.329 -0.056 0.000 1.280 134 c CB -0.186 42.234 42.510 -0.150 0.000 1.829 134 c HN 0.638 nan 8.230 nan 0.000 0.454 135 F N 6.046 126.097 119.950 0.168 0.000 2.415 135 F HA 0.676 5.203 4.527 0.000 0.000 0.348 135 F C -0.019 175.820 175.800 0.065 0.000 1.119 135 F CA -1.105 56.972 58.000 0.129 0.000 1.069 135 F CB 1.261 40.368 39.000 0.179 0.000 1.124 135 F HN 0.294 nan 8.300 nan 0.000 0.472 136 L N 4.655 126.031 121.223 0.255 0.000 2.356 136 L HA 0.408 4.748 4.340 0.000 0.000 0.264 136 L C -0.349 176.715 176.870 0.322 0.000 1.029 136 L CA -0.282 54.643 54.840 0.141 0.000 0.897 136 L CB 0.065 42.100 42.059 -0.041 0.000 1.256 136 L HN 0.427 nan 8.230 nan 0.000 0.444 137 N N 1.045 119.914 118.700 0.282 0.000 2.482 137 N HA 0.304 5.045 4.740 0.000 0.000 0.279 137 N C 0.187 175.876 175.510 0.298 0.000 1.182 137 N CA -0.752 52.455 53.050 0.262 0.000 0.969 137 N CB 0.721 39.293 38.487 0.142 0.000 1.201 137 N HN 0.340 nan 8.380 nan 0.000 0.523 138 N N -0.529 118.266 118.700 0.159 0.000 2.699 138 N HA -0.217 4.523 4.740 0.000 0.000 0.256 138 N C -1.252 174.365 175.510 0.179 0.000 0.993 138 N CA 0.690 53.795 53.050 0.091 0.000 0.759 138 N CB -1.240 37.297 38.487 0.083 0.000 0.906 138 N HN 0.421 nan 8.380 nan 0.000 0.541 139 F N -2.037 117.971 119.950 0.097 0.000 2.585 139 F HA 0.850 5.378 4.527 0.000 0.000 0.350 139 F C -0.241 175.747 175.800 0.313 0.000 1.074 139 F CA -1.380 56.676 58.000 0.094 0.000 1.032 139 F CB 1.055 39.930 39.000 -0.207 0.000 1.330 139 F HN -0.011 nan 8.300 nan 0.000 0.495 140 Y N 0.618 121.201 120.300 0.470 0.000 2.521 140 Y HA 0.402 4.952 4.550 0.000 0.000 0.326 140 Y C -2.983 173.221 175.900 0.505 0.000 1.176 140 Y CA -2.146 56.215 58.100 0.435 0.000 1.079 140 Y CB 1.936 40.542 38.460 0.244 0.000 1.341 140 Y HN 0.509 nan 8.280 nan 0.000 0.456 141 P HA 0.058 nan 4.420 nan 0.000 0.272 141 P C -0.308 176.876 177.300 -0.193 0.000 1.254 141 P CA 0.019 62.619 63.100 -0.833 0.000 0.795 141 P CB 0.782 32.135 31.700 -0.577 0.000 1.022 142 K N -0.697 119.367 120.400 -0.560 0.000 2.504 142 K HA -0.037 4.283 4.320 0.000 0.000 0.195 142 K C -0.559 175.975 176.600 -0.110 0.000 1.036 142 K CA 0.821 56.733 56.287 -0.625 0.000 0.984 142 K CB -0.637 30.990 32.500 -1.455 0.000 0.788 142 K HN 0.238 nan 8.250 nan 0.000 0.488 143 D N 1.724 122.074 120.400 -0.083 0.000 2.352 143 D HA 0.301 4.942 4.640 0.000 0.000 0.245 143 D C -0.889 175.495 176.300 0.140 0.000 1.224 143 D CA 0.048 54.035 54.000 -0.023 0.000 0.879 143 D CB 0.888 41.627 40.800 -0.103 0.000 1.057 143 D HN 0.237 nan 8.370 nan 0.000 0.491 144 I N 2.035 122.677 120.570 0.120 0.000 2.894 144 I HA 0.437 4.608 4.170 0.000 0.000 0.302 144 I C -1.583 174.573 176.117 0.065 0.000 1.188 144 I CA -0.831 60.492 61.300 0.038 0.000 1.014 144 I CB 2.034 39.842 38.000 -0.320 0.000 1.242 144 I HN 0.117 nan 8.210 nan 0.000 0.430 145 N N 4.343 123.051 118.700 0.014 0.000 2.238 145 N HA 0.753 5.493 4.740 0.000 0.000 0.302 145 N C -1.917 173.588 175.510 -0.009 0.000 1.072 145 N CA -0.337 52.734 53.050 0.035 0.000 0.792 145 N CB 2.293 40.792 38.487 0.019 0.000 1.425 145 N HN 0.325 nan 8.380 nan 0.000 0.478 146 V N 2.277 122.201 119.914 0.016 0.000 2.925 146 V HA 0.640 4.761 4.120 0.000 0.000 0.311 146 V C -0.829 175.261 176.094 -0.007 0.000 1.104 146 V CA -0.889 61.384 62.300 -0.045 0.000 0.954 146 V CB 2.044 33.830 31.823 -0.062 0.000 1.022 146 V HN 0.800 nan 8.190 nan 0.000 0.427 147 K N 1.674 122.027 120.400 -0.079 0.000 2.542 147 K HA 0.486 4.807 4.320 0.000 0.000 0.259 147 K C -2.331 174.220 176.600 -0.082 0.000 0.932 147 K CA -0.733 55.559 56.287 0.007 0.000 0.820 147 K CB 2.144 34.656 32.500 0.019 0.000 1.345 147 K HN 0.527 nan 8.250 nan 0.000 0.432 148 W N 2.417 123.713 121.300 -0.007 0.000 2.376 148 W HA 0.420 5.080 4.660 0.000 0.000 0.312 148 W C -0.283 176.223 176.519 -0.022 0.000 1.060 148 W CA -0.482 56.861 57.345 -0.004 0.000 1.221 148 W CB 1.696 31.163 29.460 0.012 0.000 1.281 148 W HN 0.291 nan 8.180 nan 0.000 0.456 149 K N 4.824 125.314 120.400 0.150 0.000 2.394 149 K HA 0.490 4.810 4.320 0.000 0.000 0.260 149 K C -0.653 175.945 176.600 -0.003 0.000 0.967 149 K CA -0.662 55.650 56.287 0.041 0.000 0.855 149 K CB 1.516 34.004 32.500 -0.020 0.000 1.101 149 K HN 0.378 nan 8.250 nan 0.000 0.433 150 I N 3.398 123.919 120.570 -0.083 0.000 2.306 150 I HA 0.062 4.232 4.170 0.000 0.000 0.288 150 I C -0.415 175.502 176.117 -0.335 0.000 1.036 150 I CA -0.438 60.665 61.300 -0.329 0.000 1.221 150 I CB 0.834 38.578 38.000 -0.426 0.000 1.385 150 I HN 0.628 nan 8.210 nan 0.000 0.472 151 D N 5.991 126.200 120.400 -0.318 0.000 2.803 151 D HA -0.188 4.452 4.640 0.000 0.000 0.233 151 D C 1.277 177.517 176.300 -0.101 0.000 1.182 151 D CA 1.420 55.316 54.000 -0.172 0.000 0.726 151 D CB -0.551 40.202 40.800 -0.077 0.000 0.987 151 D HN 1.116 nan 8.370 nan 0.000 0.412 152 G N -0.205 108.540 108.800 -0.092 0.000 2.382 152 G HA2 -0.397 3.564 3.960 0.000 0.000 0.259 152 G HA3 -0.397 3.564 3.960 0.000 0.000 0.259 152 G C 0.510 175.385 174.900 -0.042 0.000 1.009 152 G CA 0.797 45.863 45.100 -0.056 0.000 0.625 152 G HN 0.673 nan 8.290 nan 0.000 0.541 153 S N 1.306 116.974 115.700 -0.052 0.000 2.430 153 S HA 0.389 4.859 4.470 0.000 0.000 0.282 153 S C 0.294 174.885 174.600 -0.016 0.000 1.186 153 S CA -0.211 57.971 58.200 -0.031 0.000 1.060 153 S CB 1.539 64.720 63.200 -0.033 0.000 0.966 153 S HN 0.468 nan 8.310 nan 0.000 0.501 154 E N 3.373 123.577 120.200 0.007 0.000 2.081 154 E HA 0.006 4.356 4.350 0.000 0.000 0.270 154 E C 0.106 176.736 176.600 0.051 0.000 1.180 154 E CA -0.197 56.225 56.400 0.036 0.000 0.926 154 E CB 0.306 30.026 29.700 0.033 0.000 1.035 154 E HN 0.441 nan 8.360 nan 0.000 0.418 155 R N 4.246 124.792 120.500 0.077 0.000 2.204 155 R HA 0.083 4.423 4.340 0.000 0.000 0.341 155 R C -0.687 175.671 176.300 0.096 0.000 1.035 155 R CA -0.427 55.710 56.100 0.062 0.000 0.887 155 R CB 0.542 30.858 30.300 0.026 0.000 1.114 155 R HN 0.358 nan 8.270 nan 0.000 0.473 156 Q N 3.357 123.200 119.800 0.073 0.000 2.644 156 Q HA 0.311 4.651 4.340 0.000 0.000 0.245 156 Q C -1.403 174.621 176.000 0.041 0.000 1.064 156 Q CA -0.360 55.493 55.803 0.083 0.000 0.860 156 Q CB 1.067 29.863 28.738 0.096 0.000 1.145 156 Q HN 0.556 nan 8.270 nan 0.000 0.515 157 N N -0.884 117.821 118.700 0.008 0.000 2.635 157 N HA 0.307 5.048 4.740 0.000 0.000 0.260 157 N C -0.059 175.416 175.510 -0.058 0.000 1.078 157 N CA 0.732 53.776 53.050 -0.011 0.000 1.012 157 N CB 1.395 39.882 38.487 -0.000 0.000 1.677 157 N HN 0.439 nan 8.380 nan 0.000 0.514 158 G N 0.623 109.391 108.800 -0.054 0.000 2.160 158 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 158 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 158 G C -0.452 174.365 174.900 -0.139 0.000 1.008 158 G CA 0.554 45.602 45.100 -0.087 0.000 0.724 158 G HN 0.573 nan 8.290 nan 0.000 0.514 159 V N 1.251 121.103 119.914 -0.104 0.000 2.394 159 V HA 0.672 4.792 4.120 0.000 0.000 0.282 159 V C 0.577 176.655 176.094 -0.027 0.000 1.031 159 V CA -0.595 61.642 62.300 -0.104 0.000 0.881 159 V CB 1.673 33.474 31.823 -0.036 0.000 0.982 159 V HN 0.309 nan 8.190 nan 0.000 0.451 160 L N 4.578 125.779 121.223 -0.037 0.000 2.356 160 L HA 0.642 4.982 4.340 0.000 0.000 0.277 160 L C -0.883 175.964 176.870 -0.038 0.000 0.996 160 L CA -0.540 54.292 54.840 -0.013 0.000 0.822 160 L CB 2.031 44.078 42.059 -0.019 0.000 1.256 160 L HN 0.535 nan 8.230 nan 0.000 0.413 161 D N 1.707 122.053 120.400 -0.089 0.000 2.248 161 D HA 0.394 5.034 4.640 0.000 0.000 0.246 161 D C -0.759 175.293 176.300 -0.414 0.000 1.027 161 D CA -0.146 53.628 54.000 -0.378 0.000 0.853 161 D CB 2.651 43.078 40.800 -0.621 0.000 1.243 161 D HN 0.283 nan 8.370 nan 0.000 0.462 162 S N 2.099 117.535 115.700 -0.441 0.000 2.779 162 S HA 0.319 4.789 4.470 0.000 0.000 0.293 162 S C -1.172 173.356 174.600 -0.121 0.000 1.150 162 S CA -0.816 57.305 58.200 -0.131 0.000 1.057 162 S CB 0.503 63.705 63.200 0.003 0.000 1.021 162 S HN 0.301 nan 8.310 nan 0.000 0.485 163 W N 3.030 124.411 121.300 0.134 0.000 2.365 163 W HA 0.290 4.950 4.660 0.000 0.000 0.316 163 W C 0.655 177.251 176.519 0.129 0.000 1.164 163 W CA -0.718 56.716 57.345 0.149 0.000 1.204 163 W CB 1.407 30.955 29.460 0.147 0.000 1.213 163 W HN 0.399 nan 8.180 nan 0.000 0.539 164 T N 2.840 117.600 114.554 0.343 0.000 2.904 164 T HA 0.090 4.440 4.350 0.000 0.000 0.290 164 T C -0.320 174.523 174.700 0.239 0.000 1.018 164 T CA -0.203 62.020 62.100 0.206 0.000 1.075 164 T CB 0.570 69.505 68.868 0.112 0.000 0.986 164 T HN 0.175 nan 8.240 nan 0.000 0.523 165 D N 1.638 122.118 120.400 0.134 0.000 2.283 165 D HA 0.196 4.836 4.640 0.000 0.000 0.248 165 D C 0.230 176.486 176.300 -0.073 0.000 1.072 165 D CA -0.409 53.662 54.000 0.119 0.000 0.929 165 D CB 0.430 41.286 40.800 0.093 0.000 1.182 165 D HN 0.450 nan 8.370 nan 0.000 0.433 166 Q N 1.205 120.869 119.800 -0.226 0.000 2.398 166 Q HA -0.113 4.228 4.340 0.000 0.000 0.329 166 Q C -0.430 175.390 176.000 -0.300 0.000 1.079 166 Q CA 0.255 55.693 55.803 -0.610 0.000 1.041 166 Q CB 0.454 28.929 28.738 -0.439 0.000 1.084 166 Q HN 0.305 nan 8.270 nan 0.000 0.386 167 D N 1.660 121.884 120.400 -0.293 0.000 2.345 167 D HA 0.019 4.660 4.640 0.000 0.000 0.247 167 D C 0.669 176.897 176.300 -0.120 0.000 1.108 167 D CA 0.342 54.246 54.000 -0.158 0.000 0.894 167 D CB 1.259 41.978 40.800 -0.136 0.000 1.203 167 D HN 0.663 nan 8.370 nan 0.000 0.430 168 S N 3.488 119.143 115.700 -0.075 0.000 2.368 168 S HA -0.124 4.346 4.470 0.000 0.000 0.224 168 S C 1.540 176.110 174.600 -0.051 0.000 1.029 168 S CA 0.496 58.666 58.200 -0.050 0.000 0.988 168 S CB -0.012 63.171 63.200 -0.028 0.000 0.838 168 S HN 0.392 nan 8.310 nan 0.000 0.462 169 K N 2.003 122.371 120.400 -0.053 0.000 2.211 169 K HA -0.040 4.281 4.320 0.000 0.000 0.203 169 K C 0.652 177.218 176.600 -0.057 0.000 1.050 169 K CA 1.513 57.772 56.287 -0.047 0.000 0.945 169 K CB -0.331 32.144 32.500 -0.043 0.000 0.732 169 K HN 0.809 nan 8.250 nan 0.000 0.451 170 D N -2.918 117.435 120.400 -0.078 0.000 2.619 170 D HA 0.016 4.656 4.640 0.000 0.000 0.300 170 D C -0.495 175.731 176.300 -0.124 0.000 1.502 170 D CA 0.021 53.971 54.000 -0.085 0.000 0.865 170 D CB -0.290 40.472 40.800 -0.063 0.000 1.343 170 D HN -0.137 nan 8.370 nan 0.000 0.447 171 S N -0.247 115.364 115.700 -0.147 0.000 3.419 171 S HA -0.210 4.260 4.470 0.000 0.000 0.350 171 S C 0.791 175.261 174.600 -0.216 0.000 1.128 171 S CA 1.401 59.485 58.200 -0.194 0.000 0.999 171 S CB -2.645 60.433 63.200 -0.204 0.000 0.923 171 S HN 0.894 nan 8.310 nan 0.000 0.522 172 T N -1.841 112.590 114.554 -0.204 0.000 2.880 172 T HA 0.729 5.079 4.350 0.000 0.000 0.279 172 T C -0.346 174.070 174.700 -0.472 0.000 0.990 172 T CA -0.619 61.391 62.100 -0.149 0.000 0.938 172 T CB 0.854 69.679 68.868 -0.071 0.000 1.206 172 T HN 0.190 nan 8.240 nan 0.000 0.573 173 Y N -0.803 119.281 120.300 -0.360 0.000 2.499 173 Y HA 0.627 5.178 4.550 0.000 0.000 0.347 173 Y C 0.184 175.649 175.900 -0.726 0.000 0.987 173 Y CA -0.748 57.019 58.100 -0.555 0.000 1.044 173 Y CB 2.807 40.782 38.460 -0.809 0.000 1.245 173 Y HN 0.861 nan 8.280 nan 0.000 0.461 174 S N 3.166 118.786 115.700 -0.133 0.000 2.627 174 S HA 0.770 5.240 4.470 0.000 0.000 0.283 174 S C -1.270 173.467 174.600 0.229 0.000 1.127 174 S CA -0.937 57.312 58.200 0.081 0.000 0.863 174 S CB 2.403 65.627 63.200 0.039 0.000 1.121 174 S HN 0.658 nan 8.310 nan 0.000 0.479 175 M N 1.936 121.701 119.600 0.275 0.000 2.603 175 M HA 0.465 4.946 4.480 0.000 0.000 0.275 175 M C -1.799 174.584 176.300 0.139 0.000 1.226 175 M CA -0.390 54.975 55.300 0.108 0.000 0.870 175 M CB 2.243 34.867 32.600 0.040 0.000 1.716 175 M HN 0.887 nan 8.290 nan 0.000 0.482 176 S N 0.985 116.717 115.700 0.054 0.000 2.526 176 S HA 0.734 5.205 4.470 0.000 0.000 0.293 176 S C -1.021 173.585 174.600 0.009 0.000 1.092 176 S CA -0.691 57.620 58.200 0.185 0.000 0.980 176 S CB 1.978 65.389 63.200 0.352 0.000 1.048 176 S HN 0.601 nan 8.310 nan 0.000 0.483 177 S N 1.474 117.232 115.700 0.096 0.000 2.596 177 S HA 0.696 5.166 4.470 0.000 0.000 0.318 177 S C -1.014 173.776 174.600 0.317 0.000 1.097 177 S CA -0.399 57.931 58.200 0.217 0.000 1.080 177 S CB 0.767 64.148 63.200 0.302 0.000 0.991 177 S HN 0.810 nan 8.310 nan 0.000 0.471 178 T N 4.878 119.490 114.554 0.097 0.000 2.824 178 T HA 0.504 4.854 4.350 0.000 0.000 0.282 178 T C -1.078 173.401 174.700 -0.368 0.000 0.993 178 T CA -0.471 61.565 62.100 -0.107 0.000 0.967 178 T CB 1.287 70.102 68.868 -0.089 0.000 0.960 178 T HN 0.514 nan 8.240 nan 0.000 0.441 179 L N 3.760 124.558 121.223 -0.708 0.000 2.318 179 L HA 0.523 4.863 4.340 0.000 0.000 0.277 179 L C -0.296 176.291 176.870 -0.471 0.000 1.008 179 L CA -0.104 54.257 54.840 -0.798 0.000 0.846 179 L CB 0.879 42.100 42.059 -1.397 0.000 1.220 179 L HN 0.636 nan 8.230 nan 0.000 0.423 180 T N 6.028 120.399 114.554 -0.305 0.000 2.762 180 T HA 0.558 4.908 4.350 0.000 0.000 0.303 180 T C 0.090 174.695 174.700 -0.158 0.000 0.977 180 T CA -0.282 61.695 62.100 -0.205 0.000 0.961 180 T CB 0.220 69.003 68.868 -0.141 0.000 0.944 180 T HN 0.431 nan 8.240 nan 0.000 0.481 181 L N 2.371 123.507 121.223 -0.145 0.000 2.271 181 L HA 0.671 5.011 4.340 0.000 0.000 0.265 181 L C 0.769 177.618 176.870 -0.036 0.000 1.013 181 L CA -1.284 53.518 54.840 -0.063 0.000 0.820 181 L CB 1.928 43.982 42.059 -0.010 0.000 1.352 181 L HN 0.594 nan 8.230 nan 0.000 0.443 182 T N -3.240 111.322 114.554 0.014 0.000 2.875 182 T HA 0.197 4.548 4.350 0.000 0.000 0.284 182 T C 0.735 175.478 174.700 0.072 0.000 0.995 182 T CA -0.792 61.323 62.100 0.024 0.000 1.060 182 T CB 1.739 70.622 68.868 0.025 0.000 0.967 182 T HN 0.632 nan 8.240 nan 0.000 0.476 183 K N 1.236 121.679 120.400 0.071 0.000 2.207 183 K HA -0.274 4.046 4.320 0.000 0.000 0.208 183 K C 1.292 177.985 176.600 0.154 0.000 1.046 183 K CA 2.245 58.611 56.287 0.131 0.000 0.929 183 K CB -0.162 32.394 32.500 0.093 0.000 0.720 183 K HN 0.669 nan 8.250 nan 0.000 0.463 184 D N -0.069 120.392 120.400 0.102 0.000 2.123 184 D HA -0.139 4.501 4.640 0.000 0.000 0.200 184 D C 1.744 178.109 176.300 0.109 0.000 0.976 184 D CA 0.954 55.003 54.000 0.082 0.000 0.831 184 D CB -0.040 40.790 40.800 0.049 0.000 0.974 184 D HN 0.392 nan 8.370 nan 0.000 0.469 185 E N -0.289 119.994 120.200 0.140 0.000 2.085 185 E HA -0.215 4.135 4.350 0.000 0.000 0.194 185 E C 2.007 178.810 176.600 0.339 0.000 0.994 185 E CA 0.737 57.258 56.400 0.201 0.000 0.801 185 E CB -0.066 29.739 29.700 0.174 0.000 0.743 185 E HN 0.238 nan 8.360 nan 0.000 0.453 186 Y N 1.549 121.959 120.300 0.183 0.000 2.145 186 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 186 Y C 2.021 178.079 175.900 0.263 0.000 1.145 186 Y CA 1.823 60.069 58.100 0.243 0.000 1.148 186 Y CB -0.204 38.309 38.460 0.089 0.000 0.981 186 Y HN -0.028 nan 8.280 nan 0.000 0.507 187 E N 0.318 120.544 120.200 0.044 0.000 2.160 187 E HA -0.141 4.209 4.350 0.000 0.000 0.195 187 E C 1.634 178.186 176.600 -0.080 0.000 0.991 187 E CA 1.059 57.413 56.400 -0.076 0.000 0.810 187 E CB -0.207 29.490 29.700 -0.005 0.000 0.742 187 E HN 0.371 nan 8.360 nan 0.000 0.466 188 R N 0.016 120.478 120.500 -0.063 0.000 2.535 188 R HA 0.109 4.450 4.340 0.000 0.000 0.233 188 R C -0.386 175.628 176.300 -0.477 0.000 1.202 188 R CA 0.203 56.165 56.100 -0.229 0.000 1.205 188 R CB -0.246 29.905 30.300 -0.249 0.000 1.153 188 R HN 0.259 nan 8.270 nan 0.000 0.512 189 H N -2.315 116.710 119.070 -0.075 0.000 2.967 189 H HA 0.101 4.657 4.556 0.000 0.000 0.318 189 H C 0.101 175.313 175.328 -0.194 0.000 1.375 189 H CA -0.878 55.078 56.048 -0.153 0.000 1.132 189 H CB 1.009 30.628 29.762 -0.238 0.000 1.848 189 H HN -0.035 nan 8.280 nan 0.000 0.524 190 N N -0.860 117.762 118.700 -0.129 0.000 2.804 190 N HA 0.095 4.836 4.740 0.000 0.000 0.250 190 N C -0.061 175.250 175.510 -0.331 0.000 1.024 190 N CA -0.010 52.957 53.050 -0.138 0.000 0.995 190 N CB 0.075 38.522 38.487 -0.067 0.000 1.690 190 N HN 0.235 nan 8.380 nan 0.000 0.515 191 S N 0.240 115.707 115.700 -0.388 0.000 2.510 191 S HA 0.307 4.777 4.470 0.000 0.000 0.279 191 S C -1.510 172.634 174.600 -0.760 0.000 1.284 191 S CA -0.203 57.742 58.200 -0.424 0.000 1.059 191 S CB -0.321 62.730 63.200 -0.249 0.000 0.901 191 S HN 0.290 nan 8.310 nan 0.000 0.491 192 Y N 1.836 121.884 120.300 -0.420 0.000 2.326 192 Y HA 0.404 4.955 4.550 0.000 0.000 0.329 192 Y C 0.544 176.291 175.900 -0.255 0.000 0.973 192 Y CA -0.861 57.002 58.100 -0.394 0.000 1.162 192 Y CB 1.789 39.723 38.460 -0.877 0.000 1.147 192 Y HN 0.608 nan 8.280 nan 0.000 0.456 193 T N -0.619 113.951 114.554 0.028 0.000 2.886 193 T HA 0.402 4.752 4.350 0.000 0.000 0.292 193 T C -1.159 173.399 174.700 -0.237 0.000 1.012 193 T CA -0.745 61.307 62.100 -0.078 0.000 0.982 193 T CB 1.248 70.060 68.868 -0.095 0.000 1.018 193 T HN 0.683 nan 8.240 nan 0.000 0.451 194 c N 3.567 121.930 118.600 -0.394 0.000 2.203 194 c HA 0.560 5.130 4.570 0.000 0.000 0.325 194 c C 0.249 174.108 174.090 -0.384 0.000 1.156 194 c CA -0.359 55.567 56.329 -0.672 0.000 1.597 194 c CB -1.434 40.662 42.510 -0.691 0.000 2.148 194 c HN 1.033 nan 8.230 nan 0.000 0.472 195 E N 3.782 123.774 120.200 -0.345 0.000 2.113 195 E HA 0.632 4.982 4.350 0.000 0.000 0.273 195 E C -0.556 175.930 176.600 -0.190 0.000 0.924 195 E CA -0.177 56.099 56.400 -0.206 0.000 0.764 195 E CB 1.163 30.779 29.700 -0.139 0.000 1.104 195 E HN 0.846 nan 8.360 nan 0.000 0.406 196 A N 3.576 126.298 122.820 -0.163 0.000 2.342 196 A HA 0.573 4.894 4.320 0.000 0.000 0.323 196 A C -0.634 176.891 177.584 -0.098 0.000 1.125 196 A CA -0.632 51.316 52.037 -0.148 0.000 0.785 196 A CB 1.728 20.612 19.000 -0.194 0.000 1.221 196 A HN 0.545 nan 8.150 nan 0.000 0.463 197 T N 2.111 116.623 114.554 -0.070 0.000 2.791 197 T HA 0.561 4.911 4.350 0.000 0.000 0.288 197 T C -0.998 173.711 174.700 0.016 0.000 0.999 197 T CA -0.005 62.078 62.100 -0.029 0.000 0.952 197 T CB 0.438 69.290 68.868 -0.028 0.000 0.938 197 T HN 0.760 nan 8.240 nan 0.000 0.444 198 H N 1.535 120.543 119.070 -0.103 0.000 2.865 198 H HA 0.335 4.892 4.556 0.000 0.000 0.362 198 H C 1.045 176.340 175.328 -0.054 0.000 1.114 198 H CA -1.046 54.942 56.048 -0.100 0.000 1.208 198 H CB 1.510 31.179 29.762 -0.155 0.000 1.727 198 H HN 0.512 nan 8.280 nan 0.000 0.534 199 K N 1.406 121.569 120.400 -0.394 0.000 2.448 199 K HA -0.193 4.128 4.320 0.000 0.000 0.200 199 K C 0.585 177.053 176.600 -0.220 0.000 1.045 199 K CA 2.165 58.272 56.287 -0.300 0.000 0.933 199 K CB -0.251 32.057 32.500 -0.319 0.000 0.755 199 K HN 0.623 nan 8.250 nan 0.000 0.481 200 T N -2.230 112.201 114.554 -0.205 0.000 3.055 200 T HA 0.044 4.394 4.350 0.000 0.000 0.265 200 T C 0.567 175.274 174.700 0.011 0.000 1.111 200 T CA 0.116 62.205 62.100 -0.018 0.000 1.118 200 T CB 0.013 68.975 68.868 0.156 0.000 0.909 200 T HN 0.175 nan 8.240 nan 0.000 0.501 201 S N 0.403 116.103 115.700 0.001 0.000 2.569 201 S HA 0.477 4.947 4.470 0.000 0.000 0.280 201 S C 0.499 175.090 174.600 -0.015 0.000 1.111 201 S CA -0.907 57.295 58.200 0.002 0.000 0.887 201 S CB 2.082 65.291 63.200 0.014 0.000 1.095 201 S HN 0.223 nan 8.310 nan 0.000 0.476 202 T N 0.435 114.981 114.554 -0.014 0.000 3.057 202 T HA 0.075 4.425 4.350 0.000 0.000 0.254 202 T C 0.913 175.602 174.700 -0.017 0.000 1.094 202 T CA 0.203 62.292 62.100 -0.018 0.000 1.088 202 T CB -0.085 68.774 68.868 -0.016 0.000 0.934 202 T HN 0.713 nan 8.240 nan 0.000 0.497 203 S N 2.507 118.199 115.700 -0.014 0.000 2.489 203 S HA 0.452 4.922 4.470 0.000 0.000 0.277 203 S C -3.028 171.559 174.600 -0.022 0.000 1.230 203 S CA -1.665 56.525 58.200 -0.017 0.000 1.053 203 S CB 0.758 63.950 63.200 -0.014 0.000 0.955 203 S HN -0.048 nan 8.310 nan 0.000 0.488 204 P HA 0.209 nan 4.420 nan 0.000 0.267 204 P C -0.774 176.496 177.300 -0.050 0.000 1.205 204 P CA -0.319 62.755 63.100 -0.043 0.000 0.765 204 P CB 0.103 31.773 31.700 -0.049 0.000 0.828 205 I N 3.863 124.396 120.570 -0.061 0.000 2.471 205 I HA 0.135 4.305 4.170 0.000 0.000 0.286 205 I C 0.345 176.407 176.117 -0.091 0.000 1.079 205 I CA -0.142 61.119 61.300 -0.065 0.000 1.398 205 I CB 0.313 38.274 38.000 -0.066 0.000 1.403 205 I HN 0.095 nan 8.210 nan 0.000 0.530 206 V N 3.744 123.611 119.914 -0.078 0.000 2.444 206 V HA 0.675 4.796 4.120 0.000 0.000 0.294 206 V C -0.408 175.637 176.094 -0.082 0.000 1.022 206 V CA -0.816 61.428 62.300 -0.093 0.000 0.850 206 V CB 1.591 33.368 31.823 -0.077 0.000 0.992 206 V HN 0.515 nan 8.190 nan 0.000 0.426 207 K N 2.920 123.257 120.400 -0.106 0.000 2.292 207 K HA 0.815 5.136 4.320 0.000 0.000 0.257 207 K C -0.755 175.817 176.600 -0.046 0.000 0.940 207 K CA -0.241 56.000 56.287 -0.077 0.000 0.811 207 K CB 2.300 34.736 32.500 -0.105 0.000 1.120 207 K HN 0.963 nan 8.250 nan 0.000 0.428 208 S N 1.810 117.521 115.700 0.018 0.000 2.651 208 S HA 0.766 5.236 4.470 0.000 0.000 0.279 208 S C -1.065 173.654 174.600 0.198 0.000 1.148 208 S CA -0.935 57.298 58.200 0.055 0.000 0.837 208 S CB 1.306 64.494 63.200 -0.020 0.000 1.138 208 S HN 0.546 nan 8.310 nan 0.000 0.478 209 F N -1.059 118.940 119.950 0.082 0.000 2.686 209 F HA 0.692 5.219 4.527 0.000 0.000 0.311 209 F C -1.657 174.234 175.800 0.151 0.000 1.128 209 F CA -0.844 57.218 58.000 0.103 0.000 0.946 209 F CB 1.257 40.322 39.000 0.108 0.000 1.336 209 F HN 0.430 nan 8.300 nan 0.000 0.457 210 N N 2.156 121.003 118.700 0.245 0.000 2.448 210 N HA 0.287 5.027 4.740 0.000 0.000 0.279 210 N C 0.450 176.123 175.510 0.272 0.000 1.025 210 N CA -0.633 52.483 53.050 0.109 0.000 0.898 210 N CB 2.603 41.119 38.487 0.048 0.000 1.303 210 N HN 0.740 nan 8.380 nan 0.000 0.495 211 R N 1.157 121.815 120.500 0.263 0.000 2.190 211 R HA -0.196 4.144 4.340 0.000 0.000 0.255 211 R C 0.443 176.847 176.300 0.174 0.000 1.143 211 R CA 1.488 57.749 56.100 0.269 0.000 0.965 211 R CB 0.003 30.334 30.300 0.052 0.000 0.889 211 R HN 0.565 nan 8.270 nan 0.000 0.448 212 N N -0.023 118.739 118.700 0.103 0.000 2.476 212 N HA 0.044 4.784 4.740 0.000 0.000 0.257 212 N C -0.749 174.809 175.510 0.079 0.000 0.970 212 N CA 0.111 53.206 53.050 0.075 0.000 0.938 212 N CB 1.151 39.659 38.487 0.035 0.000 1.144 212 N HN 0.173 nan 8.380 nan 0.000 0.500 213 E N 1.771 122.025 120.200 0.090 0.000 2.614 213 E HA 0.131 4.481 4.350 0.000 0.000 0.192 213 E C -0.738 175.901 176.600 0.065 0.000 0.930 213 E CA -0.184 56.263 56.400 0.078 0.000 1.346 213 E CB 0.307 30.067 29.700 0.099 0.000 1.252 213 E HN 0.742 nan 8.360 nan 0.000 0.647 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.052 59.018 0.056 0.000 1.963 214 C CB 0.000 27.774 27.740 0.057 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568