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 2zju_1_C DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.631 177.584 0.078 0.000 1.274 0 A CA 0.000 52.095 52.037 0.096 0.000 0.836 0 A CB 0.000 19.033 19.000 0.056 0.000 0.831 1 A N 1.306 124.175 122.820 0.082 0.000 2.500 1 A HA 0.631 4.946 4.320 -0.009 0.000 0.291 1 A C -0.905 176.702 177.584 0.039 0.000 1.048 1 A CA 0.069 52.136 52.037 0.049 0.000 0.791 1 A CB 0.499 19.530 19.000 0.050 0.000 1.309 1 A HN 1.482 nan 8.150 nan 0.000 0.397 2 D N 1.557 121.963 120.400 0.011 0.000 2.414 2 D HA 0.341 4.976 4.640 -0.009 0.000 0.251 2 D C 1.300 177.588 176.300 -0.022 0.000 1.252 2 D CA -0.590 53.413 54.000 0.005 0.000 0.999 2 D CB 0.513 41.311 40.800 -0.004 0.000 1.093 2 D HN 0.487 nan 8.370 nan 0.000 0.515 3 R N 0.252 120.742 120.500 -0.017 0.000 2.103 3 R HA -0.185 4.150 4.340 -0.009 0.000 0.242 3 R C 2.082 178.345 176.300 -0.062 0.000 1.142 3 R CA 1.457 57.533 56.100 -0.040 0.000 0.960 3 R CB -1.053 29.236 30.300 -0.018 0.000 0.858 3 R HN 0.528 nan 8.270 nan 0.000 0.439 4 A N 2.087 124.882 122.820 -0.043 0.000 1.940 4 A HA -0.217 4.098 4.320 -0.009 0.000 0.219 4 A C 1.699 179.267 177.584 -0.027 0.000 1.176 4 A CA 1.916 53.931 52.037 -0.038 0.000 0.631 4 A CB -0.371 18.601 19.000 -0.048 0.000 0.814 4 A HN 0.240 nan 8.150 nan 0.000 0.446 5 D N -0.034 120.339 120.400 -0.044 0.000 2.097 5 D HA -0.092 4.542 4.640 -0.009 0.000 0.197 5 D C 1.980 178.238 176.300 -0.069 0.000 0.984 5 D CA 1.255 55.245 54.000 -0.017 0.000 0.826 5 D CB -0.369 40.412 40.800 -0.031 0.000 0.973 5 D HN 0.520 nan 8.370 nan 0.000 0.460 6 I N 0.936 121.370 120.570 -0.227 0.000 2.127 6 I HA -0.274 3.891 4.170 -0.009 0.000 0.241 6 I C 2.512 178.397 176.117 -0.387 0.000 1.075 6 I CA 0.927 61.913 61.300 -0.525 0.000 1.334 6 I CB -0.326 37.233 38.000 -0.735 0.000 1.040 6 I HN -0.035 nan 8.210 nan 0.000 0.405 7 L N -0.603 120.487 121.223 -0.222 0.000 2.131 7 L HA -0.260 4.075 4.340 -0.009 0.000 0.210 7 L C 2.685 179.520 176.870 -0.058 0.000 1.092 7 L CA 1.392 56.152 54.840 -0.132 0.000 0.759 7 L CB -0.777 41.241 42.059 -0.069 0.000 0.903 7 L HN 0.283 nan 8.230 nan 0.000 0.435 8 Y N 1.072 121.289 120.300 -0.137 0.000 2.242 8 Y HA -0.248 4.296 4.550 -0.009 0.000 0.291 8 Y C 2.437 178.280 175.900 -0.096 0.000 1.137 8 Y CA 1.787 59.829 58.100 -0.097 0.000 1.181 8 Y CB -0.295 38.116 38.460 -0.082 0.000 0.989 8 Y HN 0.244 nan 8.280 nan 0.000 0.527 9 N N 0.349 118.941 118.700 -0.180 0.000 2.084 9 N HA -0.202 4.533 4.740 -0.009 0.000 0.190 9 N C 1.741 177.111 175.510 -0.234 0.000 1.030 9 N CA 2.263 55.166 53.050 -0.246 0.000 0.849 9 N CB -0.467 37.924 38.487 -0.160 0.000 1.012 9 N HN 0.471 nan 8.380 nan 0.000 0.423 10 I N 0.109 120.561 120.570 -0.197 0.000 2.163 10 I HA -0.259 3.905 4.170 -0.009 0.000 0.243 10 I C 2.578 178.628 176.117 -0.113 0.000 1.085 10 I CA 1.029 62.255 61.300 -0.123 0.000 1.347 10 I CB -0.325 37.610 38.000 -0.108 0.000 1.044 10 I HN 0.244 nan 8.210 nan 0.000 0.408 11 R N 0.962 121.374 120.500 -0.147 0.000 2.193 11 R HA -0.226 4.109 4.340 -0.009 0.000 0.229 11 R C 2.184 178.383 176.300 -0.168 0.000 1.110 11 R CA 1.555 57.579 56.100 -0.128 0.000 0.988 11 R CB -0.010 30.224 30.300 -0.109 0.000 0.871 11 R HN 0.587 nan 8.270 nan 0.000 0.458 12 Q N -1.564 118.079 119.800 -0.261 0.000 2.396 12 Q HA -0.002 4.333 4.340 -0.009 0.000 0.209 12 Q C 1.208 177.128 176.000 -0.134 0.000 0.906 12 Q CA 1.154 56.812 55.803 -0.242 0.000 0.927 12 Q CB 0.550 29.048 28.738 -0.400 0.000 1.069 12 Q HN 0.175 nan 8.270 nan 0.000 0.523 13 T N -3.253 111.241 114.554 -0.101 0.000 2.985 13 T HA 0.210 4.555 4.350 -0.009 0.000 0.254 13 T C 0.638 175.334 174.700 -0.008 0.000 1.021 13 T CA -0.010 62.063 62.100 -0.044 0.000 0.957 13 T CB 0.401 69.252 68.868 -0.027 0.000 1.047 13 T HN 0.112 nan 8.240 nan 0.000 0.511 14 S N 1.691 117.389 115.700 -0.004 0.000 2.516 14 S HA 0.347 4.812 4.470 -0.009 0.000 0.282 14 S C -0.058 174.570 174.600 0.047 0.000 1.286 14 S CA -0.563 57.662 58.200 0.042 0.000 1.066 14 S CB -0.002 63.224 63.200 0.044 0.000 0.884 14 S HN 0.486 nan 8.310 nan 0.000 0.491 15 R N 5.466 126.012 120.500 0.076 0.000 2.396 15 R HA 0.255 4.590 4.340 -0.009 0.000 0.292 15 R C -1.801 174.586 176.300 0.144 0.000 1.240 15 R CA -1.803 54.341 56.100 0.072 0.000 1.270 15 R CB 1.062 31.384 30.300 0.037 0.000 1.108 15 R HN 0.528 nan 8.270 nan 0.000 0.573 16 P HA -0.148 nan 4.420 nan 0.000 0.222 16 P C -0.140 177.304 177.300 0.240 0.000 1.147 16 P CA 1.197 64.404 63.100 0.178 0.000 0.790 16 P CB 0.424 32.171 31.700 0.079 0.000 0.780 17 D N -0.631 119.881 120.400 0.185 0.000 2.363 17 D HA 0.125 4.760 4.640 -0.009 0.000 0.214 17 D C 0.139 176.551 176.300 0.187 0.000 1.093 17 D CA 0.144 54.261 54.000 0.194 0.000 0.837 17 D CB 1.063 41.929 40.800 0.110 0.000 0.948 17 D HN 0.084 nan 8.370 nan 0.000 0.507 18 V N 2.844 122.835 119.914 0.129 0.000 2.444 18 V HA 0.272 4.387 4.120 -0.009 0.000 0.294 18 V C 0.467 176.349 176.094 -0.354 0.000 1.022 18 V CA -1.187 61.088 62.300 -0.041 0.000 0.850 18 V CB 2.099 33.894 31.823 -0.046 0.000 0.992 18 V HN 0.052 nan 8.190 nan 0.000 0.426 19 I N 3.585 123.831 120.570 -0.540 0.000 2.587 19 I HA 0.299 4.463 4.170 -0.009 0.000 0.284 19 I C -1.797 173.843 176.117 -0.795 0.000 1.134 19 I CA -1.326 59.283 61.300 -1.151 0.000 1.410 19 I CB 0.721 38.208 38.000 -0.856 0.000 1.392 19 I HN 0.424 nan 8.210 nan 0.000 0.545 20 P HA 0.059 nan 4.420 nan 0.000 0.241 20 P C -0.450 176.661 177.300 -0.315 0.000 1.760 20 P CA -0.101 62.753 63.100 -0.409 0.000 1.081 20 P CB -0.462 31.090 31.700 -0.247 0.000 1.975 21 T N 2.003 116.390 114.554 -0.278 0.000 2.992 21 T HA 0.116 4.461 4.350 -0.009 0.000 0.299 21 T C 0.403 175.037 174.700 -0.110 0.000 1.027 21 T CA -0.107 61.880 62.100 -0.189 0.000 1.001 21 T CB -0.068 68.692 68.868 -0.179 0.000 1.005 21 T HN 0.201 nan 8.240 nan 0.000 0.599 22 Q N 4.668 124.421 119.800 -0.079 0.000 2.239 22 Q HA 0.069 4.404 4.340 -0.009 0.000 0.286 22 Q C 0.716 176.693 176.000 -0.038 0.000 1.102 22 Q CA 0.532 56.307 55.803 -0.046 0.000 0.936 22 Q CB 0.124 28.846 28.738 -0.026 0.000 1.127 22 Q HN 0.486 nan 8.270 nan 0.000 0.380 23 R N 2.970 123.450 120.500 -0.033 0.000 3.895 23 R HA -0.264 4.071 4.340 -0.009 0.000 0.431 23 R C 0.203 176.486 176.300 -0.029 0.000 0.241 23 R CA 1.446 57.531 56.100 -0.025 0.000 1.369 23 R CB -1.615 28.674 30.300 -0.018 0.000 1.017 23 R HN 0.854 nan 8.270 nan 0.000 0.556 24 D N 1.783 122.171 120.400 -0.021 0.000 2.388 24 D HA 0.029 4.664 4.640 -0.009 0.000 0.208 24 D C 0.035 176.325 176.300 -0.017 0.000 1.035 24 D CA 0.230 54.219 54.000 -0.018 0.000 0.875 24 D CB 0.305 41.100 40.800 -0.009 0.000 0.984 24 D HN 0.288 nan 8.370 nan 0.000 0.508 25 R N 2.526 123.017 120.500 -0.016 0.000 2.484 25 R HA 0.174 4.509 4.340 -0.009 0.000 0.293 25 R C -2.201 174.086 176.300 -0.022 0.000 1.023 25 R CA -0.962 55.132 56.100 -0.011 0.000 1.037 25 R CB -0.594 29.702 30.300 -0.007 0.000 0.951 25 R HN 0.006 nan 8.270 nan 0.000 0.418 26 P HA -0.084 nan 4.420 nan 0.000 0.270 26 P C -0.120 177.158 177.300 -0.035 0.000 1.221 26 P CA -0.264 62.819 63.100 -0.029 0.000 0.788 26 P CB 0.449 32.151 31.700 0.003 0.000 0.904 27 V N 0.979 120.850 119.914 -0.072 0.000 2.508 27 V HA 0.212 4.326 4.120 -0.009 0.000 0.281 27 V C 1.104 177.224 176.094 0.043 0.000 1.041 27 V CA -0.172 62.096 62.300 -0.053 0.000 1.016 27 V CB -0.040 31.677 31.823 -0.176 0.000 0.984 27 V HN 0.683 nan 8.190 nan 0.000 0.478 28 A N 5.963 128.835 122.820 0.087 0.000 2.415 28 A HA 0.586 4.900 4.320 -0.009 0.000 0.309 28 A C -0.288 177.411 177.584 0.191 0.000 1.356 28 A CA -0.255 51.852 52.037 0.116 0.000 0.998 28 A CB -0.006 19.050 19.000 0.093 0.000 1.145 28 A HN 0.669 nan 8.150 nan 0.000 0.545 29 V N 2.635 122.663 119.914 0.190 0.000 2.417 29 V HA 0.501 4.615 4.120 -0.009 0.000 0.291 29 V C 0.487 176.692 176.094 0.186 0.000 1.024 29 V CA -0.386 62.062 62.300 0.247 0.000 0.861 29 V CB 1.699 33.659 31.823 0.229 0.000 0.985 29 V HN 0.827 nan 8.190 nan 0.000 0.436 30 S N 4.084 119.901 115.700 0.196 0.000 2.451 30 S HA 0.781 5.246 4.470 -0.009 0.000 0.301 30 S C -0.809 173.869 174.600 0.130 0.000 1.116 30 S CA -0.443 57.838 58.200 0.134 0.000 1.093 30 S CB 1.242 64.507 63.200 0.108 0.000 1.017 30 S HN 0.500 nan 8.310 nan 0.000 0.482 31 V N 3.668 123.636 119.914 0.089 0.000 2.656 31 V HA 0.779 4.894 4.120 -0.009 0.000 0.307 31 V C -0.300 175.811 176.094 0.028 0.000 1.051 31 V CA -0.756 61.584 62.300 0.067 0.000 0.893 31 V CB 1.776 33.630 31.823 0.052 0.000 0.999 31 V HN 0.828 nan 8.190 nan 0.000 0.426 32 S N 4.956 120.667 115.700 0.019 0.000 2.677 32 S HA 0.675 5.139 4.470 -0.009 0.000 0.283 32 S C -1.215 173.358 174.600 -0.044 0.000 1.159 32 S CA -0.576 57.617 58.200 -0.012 0.000 1.001 32 S CB 0.945 64.157 63.200 0.021 0.000 1.032 32 S HN 0.613 nan 8.310 nan 0.000 0.487 33 L N 4.750 125.874 121.223 -0.165 0.000 2.257 33 L HA 0.555 4.890 4.340 -0.009 0.000 0.290 33 L C 0.011 176.659 176.870 -0.370 0.000 1.044 33 L CA -0.708 53.940 54.840 -0.320 0.000 0.810 33 L CB 0.954 42.576 42.059 -0.728 0.000 1.193 33 L HN 0.445 nan 8.230 nan 0.000 0.425 34 K N 4.412 124.713 120.400 -0.166 0.000 2.354 34 K HA 0.346 4.661 4.320 -0.009 0.000 0.257 34 K C -0.588 175.895 176.600 -0.194 0.000 1.062 34 K CA -0.533 55.689 56.287 -0.108 0.000 0.971 34 K CB 0.551 33.104 32.500 0.089 0.000 1.305 34 K HN 0.197 nan 8.250 nan 0.000 0.449 35 F N 2.903 122.880 119.950 0.046 0.000 2.608 35 F HA -0.070 4.453 4.527 -0.006 0.000 0.380 35 F C 1.779 177.644 175.800 0.109 0.000 1.083 35 F CA 0.162 58.228 58.000 0.109 0.000 1.266 35 F CB 0.290 39.331 39.000 0.069 0.000 1.076 35 F HN 0.342 nan 8.300 nan 0.000 0.574 36 I N 1.122 121.828 120.570 0.227 0.000 3.883 36 I HA 0.118 4.283 4.170 -0.009 0.000 0.305 36 I C 0.465 176.499 176.117 -0.139 0.000 1.247 36 I CA 0.647 61.923 61.300 -0.040 0.000 1.350 36 I CB -0.369 37.467 38.000 -0.274 0.000 1.194 36 I HN 0.524 nan 8.210 nan 0.000 0.441 37 N N 0.188 118.906 118.700 0.030 0.000 3.043 37 N HA 0.386 5.121 4.740 -0.009 0.000 0.243 37 N C -1.674 173.899 175.510 0.106 0.000 1.347 37 N CA -0.331 52.603 53.050 -0.193 0.000 0.896 37 N CB 2.494 40.887 38.487 -0.157 0.000 1.501 37 N HN -0.165 nan 8.380 nan 0.000 0.504 38 I N 3.415 124.033 120.570 0.081 0.000 2.437 38 I HA 0.258 4.423 4.170 -0.009 0.000 0.279 38 I C 1.132 177.270 176.117 0.035 0.000 1.028 38 I CA -0.321 60.972 61.300 -0.012 0.000 1.142 38 I CB 1.432 39.331 38.000 -0.167 0.000 1.266 38 I HN 0.456 nan 8.210 nan 0.000 0.461 39 L N 3.937 125.169 121.223 0.015 0.000 2.130 39 L HA 0.258 4.593 4.340 -0.009 0.000 0.200 39 L C 0.800 177.733 176.870 0.105 0.000 1.075 39 L CA 0.831 55.715 54.840 0.074 0.000 0.768 39 L CB 0.079 42.163 42.059 0.042 0.000 0.933 39 L HN 0.519 nan 8.230 nan 0.000 0.451 40 E N -0.348 119.875 120.200 0.037 0.000 2.266 40 E HA 0.577 4.922 4.350 -0.009 0.000 0.268 40 E C -1.651 174.956 176.600 0.011 0.000 0.879 40 E CA -0.416 56.026 56.400 0.069 0.000 0.762 40 E CB 2.836 32.567 29.700 0.052 0.000 1.199 40 E HN -0.242 nan 8.360 nan 0.000 0.422 41 V N 3.922 123.892 119.914 0.092 0.000 2.711 41 V HA 0.352 4.466 4.120 -0.009 0.000 0.304 41 V C -0.992 175.193 176.094 0.152 0.000 1.097 41 V CA -0.972 61.381 62.300 0.089 0.000 0.906 41 V CB 2.017 33.865 31.823 0.042 0.000 1.015 41 V HN 0.615 nan 8.190 nan 0.000 0.427 42 N N 2.911 121.679 118.700 0.113 0.000 2.531 42 N HA 0.260 4.995 4.740 -0.009 0.000 0.268 42 N C 0.520 176.082 175.510 0.087 0.000 1.023 42 N CA -0.313 52.796 53.050 0.098 0.000 0.896 42 N CB 2.382 40.913 38.487 0.073 0.000 1.233 42 N HN 0.868 nan 8.380 nan 0.000 0.512 43 E N 3.126 123.377 120.200 0.085 0.000 2.347 43 E HA 0.032 4.377 4.350 -0.009 0.000 0.196 43 E C 1.165 177.794 176.600 0.048 0.000 1.008 43 E CA 0.643 57.080 56.400 0.062 0.000 0.852 43 E CB 0.329 30.060 29.700 0.051 0.000 0.783 43 E HN 0.682 nan 8.360 nan 0.000 0.505 44 I N 0.256 120.855 120.570 0.048 0.000 2.277 44 I HA -0.170 3.995 4.170 -0.009 0.000 0.243 44 I C 2.463 178.603 176.117 0.038 0.000 1.094 44 I CA 1.532 62.854 61.300 0.038 0.000 1.393 44 I CB -0.137 37.884 38.000 0.036 0.000 1.078 44 I HN 0.176 nan 8.210 nan 0.000 0.417 45 T N -2.944 111.636 114.554 0.044 0.000 3.086 45 T HA 0.123 4.468 4.350 -0.009 0.000 0.250 45 T C 0.634 175.364 174.700 0.050 0.000 1.074 45 T CA -0.301 61.824 62.100 0.043 0.000 0.988 45 T CB -0.245 68.647 68.868 0.041 0.000 0.988 45 T HN 0.252 nan 8.240 nan 0.000 0.530 46 N N 2.248 120.981 118.700 0.056 0.000 2.671 46 N HA -0.126 4.609 4.740 -0.009 0.000 0.261 46 N C -0.930 174.626 175.510 0.077 0.000 1.053 46 N CA 0.904 53.994 53.050 0.066 0.000 0.732 46 N CB -0.994 37.528 38.487 0.058 0.000 0.887 46 N HN 0.766 nan 8.380 nan 0.000 0.546 47 E N -0.853 119.394 120.200 0.079 0.000 2.340 47 E HA 0.707 5.051 4.350 -0.009 0.000 0.273 47 E C -0.432 176.213 176.600 0.076 0.000 0.891 47 E CA -1.030 55.417 56.400 0.079 0.000 0.757 47 E CB 2.451 32.184 29.700 0.056 0.000 1.231 47 E HN 0.124 nan 8.360 nan 0.000 0.439 48 V N -1.248 118.714 119.914 0.080 0.000 2.971 48 V HA 0.614 4.729 4.120 -0.009 0.000 0.309 48 V C -1.291 174.827 176.094 0.041 0.000 1.130 48 V CA -0.913 61.409 62.300 0.038 0.000 0.964 48 V CB 2.155 33.983 31.823 0.008 0.000 1.029 48 V HN 0.657 nan 8.190 nan 0.000 0.427 49 D N 2.462 122.860 120.400 -0.003 0.000 2.481 49 D HA 0.691 5.326 4.640 -0.009 0.000 0.246 49 D C -0.578 175.736 176.300 0.024 0.000 1.109 49 D CA -0.058 53.943 54.000 0.001 0.000 0.845 49 D CB 1.875 42.670 40.800 -0.008 0.000 1.160 49 D HN 1.068 nan 8.370 nan 0.000 0.534 50 V N 0.679 120.665 119.914 0.120 0.000 3.078 50 V HA 0.759 4.874 4.120 -0.009 0.000 0.311 50 V C -0.769 175.472 176.094 0.244 0.000 1.138 50 V CA -0.857 61.564 62.300 0.203 0.000 1.007 50 V CB 1.905 33.916 31.823 0.313 0.000 1.045 50 V HN 0.222 nan 8.190 nan 0.000 0.432 51 V N 3.463 123.513 119.914 0.226 0.000 2.448 51 V HA 0.799 4.913 4.120 -0.009 0.000 0.295 51 V C -0.576 175.645 176.094 0.211 0.000 1.025 51 V CA -0.237 62.112 62.300 0.083 0.000 0.859 51 V CB 1.113 32.949 31.823 0.020 0.000 0.988 51 V HN 1.054 nan 8.190 nan 0.000 0.431 52 F N 1.723 121.739 119.950 0.110 0.000 2.631 52 F HA 0.737 5.258 4.527 -0.010 0.000 0.308 52 F C -1.590 174.274 175.800 0.106 0.000 1.097 52 F CA -1.433 56.566 58.000 -0.003 0.000 0.952 52 F CB 1.279 40.199 39.000 -0.134 0.000 1.307 52 F HN 0.319 nan 8.300 nan 0.000 0.450 53 W N 3.033 124.372 121.300 0.065 0.000 2.416 53 W HA 0.366 5.023 4.660 -0.005 0.000 0.318 53 W C 0.033 176.577 176.519 0.043 0.000 1.150 53 W CA -0.820 56.501 57.345 -0.039 0.000 1.392 53 W CB 1.009 30.421 29.460 -0.081 0.000 1.311 53 W HN 0.726 nan 8.180 nan 0.000 0.436 54 Q N 3.340 123.287 119.800 0.244 0.000 2.678 54 Q HA 0.086 4.420 4.340 -0.009 0.000 0.222 54 Q C 0.046 176.074 176.000 0.047 0.000 1.281 54 Q CA -0.078 55.846 55.803 0.202 0.000 0.994 54 Q CB 0.193 29.086 28.738 0.258 0.000 1.452 54 Q HN 0.389 nan 8.270 nan 0.000 0.570 55 Q N 2.082 121.920 119.800 0.062 0.000 2.244 55 Q HA 0.074 4.408 4.340 -0.009 0.000 0.276 55 Q C -0.692 175.347 176.000 0.065 0.000 1.122 55 Q CA 0.537 56.358 55.803 0.030 0.000 0.920 55 Q CB 0.711 29.478 28.738 0.048 0.000 1.186 55 Q HN 0.391 nan 8.270 nan 0.000 0.393 56 T N 2.372 116.985 114.554 0.098 0.000 2.824 56 T HA 0.452 4.797 4.350 -0.009 0.000 0.282 56 T C -0.369 174.473 174.700 0.237 0.000 0.993 56 T CA -0.583 61.654 62.100 0.229 0.000 0.967 56 T CB 1.583 70.671 68.868 0.366 0.000 0.960 56 T HN 0.348 nan 8.240 nan 0.000 0.441 57 T N 3.691 118.402 114.554 0.260 0.000 2.879 57 T HA 0.674 5.019 4.350 -0.009 0.000 0.290 57 T C -1.139 173.750 174.700 0.314 0.000 0.993 57 T CA -0.878 61.303 62.100 0.134 0.000 0.975 57 T CB 0.760 69.664 68.868 0.061 0.000 0.981 57 T HN 0.771 nan 8.240 nan 0.000 0.439 58 W N 1.311 122.681 121.300 0.116 0.000 2.961 58 W HA 0.824 5.478 4.660 -0.009 0.000 0.368 58 W C -1.290 175.301 176.519 0.120 0.000 1.213 58 W CA -1.053 56.375 57.345 0.139 0.000 1.173 58 W CB 0.865 30.471 29.460 0.242 0.000 1.487 58 W HN 0.568 nan 8.180 nan 0.000 0.585 59 S N 0.598 116.510 115.700 0.353 0.000 2.526 59 S HA 0.496 4.960 4.470 -0.009 0.000 0.293 59 S C -1.918 172.865 174.600 0.305 0.000 1.092 59 S CA -0.395 57.915 58.200 0.184 0.000 0.980 59 S CB 1.371 64.634 63.200 0.104 0.000 1.048 59 S HN 0.536 nan 8.310 nan 0.000 0.483 60 D N 2.222 122.744 120.400 0.202 0.000 2.429 60 D HA 0.331 4.966 4.640 -0.009 0.000 0.255 60 D C 1.135 177.502 176.300 0.111 0.000 1.257 60 D CA -0.429 53.684 54.000 0.189 0.000 0.890 60 D CB 0.480 41.460 40.800 0.300 0.000 1.267 60 D HN 0.499 nan 8.370 nan 0.000 0.521 61 R N 0.338 120.879 120.500 0.068 0.000 2.154 61 R HA -0.154 4.181 4.340 -0.009 0.000 0.248 61 R C 1.755 178.092 176.300 0.062 0.000 1.155 61 R CA 1.864 57.992 56.100 0.048 0.000 0.979 61 R CB -0.952 29.363 30.300 0.024 0.000 0.869 61 R HN 0.536 nan 8.270 nan 0.000 0.452 62 T N -0.636 113.954 114.554 0.061 0.000 2.849 62 T HA -0.090 4.254 4.350 -0.009 0.000 0.270 62 T C 1.978 176.734 174.700 0.092 0.000 1.066 62 T CA 1.035 63.171 62.100 0.060 0.000 1.130 62 T CB -0.271 68.622 68.868 0.043 0.000 0.864 62 T HN 0.215 nan 8.240 nan 0.000 0.481 63 L N 0.638 121.938 121.223 0.128 0.000 2.341 63 L HA 0.374 4.708 4.340 -0.009 0.000 0.214 63 L C 2.006 179.079 176.870 0.340 0.000 1.115 63 L CA -0.080 54.872 54.840 0.187 0.000 0.820 63 L CB -0.892 41.283 42.059 0.194 0.000 0.944 63 L HN 0.317 nan 8.230 nan 0.000 0.452 64 A N 0.706 123.670 122.820 0.241 0.000 2.577 64 A HA 0.140 4.455 4.320 -0.009 0.000 0.233 64 A C -0.466 177.337 177.584 0.365 0.000 1.076 64 A CA 0.513 52.668 52.037 0.197 0.000 0.767 64 A CB -0.194 18.825 19.000 0.031 0.000 1.017 64 A HN 0.473 nan 8.150 nan 0.000 0.511 65 W N -0.523 120.775 121.300 -0.005 0.000 2.937 65 W HA 0.540 5.194 4.660 -0.009 0.000 0.360 65 W C -1.421 175.094 176.519 -0.007 0.000 1.215 65 W CA -0.573 56.771 57.345 -0.001 0.000 1.183 65 W CB 0.553 30.017 29.460 0.005 0.000 1.458 65 W HN 0.555 nan 8.180 nan 0.000 0.574 66 D N 1.211 121.698 120.400 0.146 0.000 2.352 66 D HA 0.229 4.864 4.640 -0.009 0.000 0.245 66 D C 0.637 176.949 176.300 0.021 0.000 1.224 66 D CA 0.260 54.264 54.000 0.008 0.000 0.879 66 D CB 1.119 41.958 40.800 0.066 0.000 1.057 66 D HN 0.526 nan 8.370 nan 0.000 0.491 67 S N 1.528 117.110 115.700 -0.197 0.000 2.583 67 S HA 0.032 4.497 4.470 -0.009 0.000 0.239 67 S C 1.505 176.049 174.600 -0.094 0.000 0.966 67 S CA 0.108 58.238 58.200 -0.116 0.000 0.973 67 S CB -0.232 62.790 63.200 -0.296 0.000 0.794 67 S HN 0.332 nan 8.310 nan 0.000 0.463 68 S N 1.591 117.204 115.700 -0.145 0.000 2.338 68 S HA -0.102 4.362 4.470 -0.009 0.000 0.218 68 S C 1.021 175.429 174.600 -0.319 0.000 1.032 68 S CA 0.631 58.651 58.200 -0.300 0.000 0.999 68 S CB -0.799 62.120 63.200 -0.468 0.000 0.905 68 S HN 0.732 nan 8.310 nan 0.000 0.439 69 H N 1.055 120.150 119.070 0.043 0.000 2.490 69 H HA 0.683 5.234 4.556 -0.009 0.000 0.285 69 H C -0.457 174.912 175.328 0.069 0.000 1.127 69 H CA -0.243 55.832 56.048 0.046 0.000 0.993 69 H CB -0.057 29.728 29.762 0.038 0.000 1.653 69 H HN 0.284 nan 8.280 nan 0.000 0.557 70 S N 0.343 116.137 115.700 0.157 0.000 2.611 70 S HA 0.310 4.775 4.470 -0.009 0.000 0.268 70 S C -2.765 171.947 174.600 0.187 0.000 1.156 70 S CA -1.078 57.229 58.200 0.178 0.000 0.817 70 S CB 2.105 65.445 63.200 0.233 0.000 1.122 70 S HN -0.002 nan 8.310 nan 0.000 0.466 71 P HA 0.097 nan 4.420 nan 0.000 0.264 71 P C -0.143 177.350 177.300 0.323 0.000 1.183 71 P CA 0.247 63.473 63.100 0.210 0.000 0.763 71 P CB 0.215 32.024 31.700 0.182 0.000 0.807 72 D N 2.118 122.613 120.400 0.158 0.000 2.363 72 D HA 0.028 4.662 4.640 -0.009 0.000 0.214 72 D C 0.010 176.340 176.300 0.051 0.000 1.093 72 D CA 0.227 54.229 54.000 0.003 0.000 0.837 72 D CB 0.590 41.328 40.800 -0.103 0.000 0.948 72 D HN 0.414 nan 8.370 nan 0.000 0.507 73 Q N 0.302 120.233 119.800 0.219 0.000 2.403 73 Q HA 0.390 4.725 4.340 -0.009 0.000 0.267 73 Q C -1.559 174.554 176.000 0.188 0.000 0.991 73 Q CA -0.785 55.136 55.803 0.196 0.000 0.906 73 Q CB 3.196 31.976 28.738 0.070 0.000 1.422 73 Q HN 0.117 nan 8.270 nan 0.000 0.400 74 V N -1.550 118.464 119.914 0.167 0.000 3.114 74 V HA 0.756 4.870 4.120 -0.009 0.000 0.308 74 V C -0.590 175.527 176.094 0.040 0.000 1.168 74 V CA -0.806 61.538 62.300 0.075 0.000 1.015 74 V CB 2.215 34.049 31.823 0.019 0.000 1.050 74 V HN 0.637 nan 8.190 nan 0.000 0.433 75 S N 1.322 117.029 115.700 0.012 0.000 2.499 75 S HA 0.798 5.262 4.470 -0.009 0.000 0.279 75 S C -0.362 174.231 174.600 -0.011 0.000 1.219 75 S CA -0.442 57.758 58.200 -0.000 0.000 1.062 75 S CB 1.254 64.451 63.200 -0.006 0.000 0.978 75 S HN 0.813 nan 8.310 nan 0.000 0.489 76 V N 5.105 125.011 119.914 -0.015 0.000 2.789 76 V HA 0.428 4.543 4.120 -0.009 0.000 0.311 76 V C -2.598 173.473 176.094 -0.039 0.000 1.073 76 V CA -2.395 59.890 62.300 -0.025 0.000 0.921 76 V CB 1.902 33.714 31.823 -0.020 0.000 1.009 76 V HN 0.576 nan 8.190 nan 0.000 0.426 77 P HA 0.239 nan 4.420 nan 0.000 0.271 77 P C 1.143 178.386 177.300 -0.096 0.000 1.220 77 P CA -0.163 62.901 63.100 -0.060 0.000 0.768 77 P CB 0.377 32.051 31.700 -0.042 0.000 0.848 78 I N 0.868 121.330 120.570 -0.180 0.000 2.800 78 I HA -0.215 3.950 4.170 -0.009 0.000 0.266 78 I C 1.336 177.363 176.117 -0.150 0.000 1.249 78 I CA 1.541 62.691 61.300 -0.250 0.000 1.458 78 I CB -0.845 36.833 38.000 -0.537 0.000 1.093 78 I HN 0.181 nan 8.210 nan 0.000 0.466 79 S N 0.148 115.787 115.700 -0.102 0.000 2.461 79 S HA 0.031 4.495 4.470 -0.009 0.000 0.228 79 S C 1.706 176.283 174.600 -0.038 0.000 1.005 79 S CA 0.718 58.878 58.200 -0.066 0.000 0.942 79 S CB -0.351 62.820 63.200 -0.049 0.000 0.776 79 S HN 0.490 nan 8.310 nan 0.000 0.514 80 S N 1.030 116.711 115.700 -0.031 0.000 2.605 80 S HA 0.458 4.923 4.470 -0.009 0.000 0.217 80 S C 0.152 174.763 174.600 0.019 0.000 0.958 80 S CA -0.220 57.974 58.200 -0.010 0.000 0.919 80 S CB -0.235 62.956 63.200 -0.016 0.000 0.780 80 S HN 0.405 nan 8.310 nan 0.000 0.507 81 L N -0.547 120.692 121.223 0.027 0.000 2.327 81 L HA 0.559 4.894 4.340 -0.009 0.000 0.258 81 L C -0.922 176.014 176.870 0.110 0.000 1.024 81 L CA -1.099 53.804 54.840 0.104 0.000 0.825 81 L CB 1.380 43.523 42.059 0.139 0.000 1.386 81 L HN 0.310 nan 8.230 nan 0.000 0.417 82 W N 1.927 123.266 121.300 0.065 0.000 2.238 82 W HA 0.560 5.215 4.660 -0.009 0.000 0.321 82 W C -1.247 175.207 176.519 -0.108 0.000 1.293 82 W CA -0.120 57.212 57.345 -0.021 0.000 1.204 82 W CB 0.837 30.272 29.460 -0.041 0.000 1.167 82 W HN 0.073 nan 8.180 nan 0.000 0.553 83 V N 7.874 126.890 119.914 -1.497 0.000 2.841 83 V HA 0.343 4.458 4.120 -0.009 0.000 0.310 83 V C -2.016 172.902 176.094 -1.960 0.000 1.090 83 V CA -2.235 59.106 62.300 -1.599 0.000 0.930 83 V CB 2.108 33.523 31.823 -0.679 0.000 1.014 83 V HN 0.455 nan 8.190 nan 0.000 0.425 84 P HA 0.106 nan 4.420 nan 0.000 0.264 84 P C -0.545 176.528 177.300 -0.378 0.000 1.193 84 P CA -0.072 62.508 63.100 -0.867 0.000 0.763 84 P CB 0.248 31.644 31.700 -0.506 0.000 0.810 85 D N 4.683 125.027 120.400 -0.093 0.000 2.801 85 D HA 0.028 4.663 4.640 -0.009 0.000 0.232 85 D C -0.109 176.262 176.300 0.118 0.000 1.128 85 D CA 0.038 54.058 54.000 0.034 0.000 1.003 85 D CB -0.400 40.499 40.800 0.165 0.000 1.110 85 D HN 0.255 nan 8.370 nan 0.000 0.477 86 L N 0.467 121.723 121.223 0.055 0.000 2.452 86 L HA 0.506 4.841 4.340 -0.009 0.000 0.267 86 L C 0.635 177.551 176.870 0.076 0.000 1.188 86 L CA -0.437 54.455 54.840 0.086 0.000 0.821 86 L CB 0.980 43.070 42.059 0.052 0.000 1.102 86 L HN 0.337 nan 8.230 nan 0.000 0.470 87 A N 1.790 124.654 122.820 0.074 0.000 2.539 87 A HA 0.800 5.115 4.320 -0.009 0.000 0.296 87 A C -0.878 176.680 177.584 -0.043 0.000 1.073 87 A CA -0.535 51.527 52.037 0.042 0.000 0.700 87 A CB 1.678 20.735 19.000 0.096 0.000 1.296 87 A HN 0.708 nan 8.150 nan 0.000 0.405 88 A N 0.895 123.744 122.820 0.050 0.000 2.478 88 A HA 0.546 4.861 4.320 -0.009 0.000 0.327 88 A C 0.329 178.037 177.584 0.205 0.000 1.431 88 A CA -0.472 51.623 52.037 0.096 0.000 1.014 88 A CB -0.837 18.391 19.000 0.380 0.000 1.143 88 A HN 0.863 nan 8.150 nan 0.000 0.532 89 Y N 1.924 122.346 120.300 0.203 0.000 2.173 89 Y HA -0.298 4.247 4.550 -0.009 0.000 0.282 89 Y C 2.179 178.194 175.900 0.190 0.000 1.192 89 Y CA 1.375 59.614 58.100 0.230 0.000 1.176 89 Y CB 0.030 38.617 38.460 0.211 0.000 0.969 89 Y HN 0.835 nan 8.280 nan 0.000 0.519 90 N N 0.456 119.356 118.700 0.333 0.000 2.279 90 N HA 0.187 4.922 4.740 -0.009 0.000 0.226 90 N C -0.270 175.445 175.510 0.340 0.000 1.126 90 N CA 0.267 53.482 53.050 0.276 0.000 0.846 90 N CB 0.040 38.648 38.487 0.203 0.000 1.050 90 N HN 0.065 nan 8.380 nan 0.000 0.502 91 A N 1.230 124.261 122.820 0.351 0.000 2.388 91 A HA 0.446 4.761 4.320 -0.009 0.000 0.257 91 A C 1.118 178.736 177.584 0.058 0.000 1.095 91 A CA -0.697 51.471 52.037 0.218 0.000 0.791 91 A CB 0.062 19.121 19.000 0.098 0.000 1.029 91 A HN 0.483 nan 8.150 nan 0.000 0.489 92 I N -0.106 120.446 120.570 -0.031 0.000 3.927 92 I HA 0.339 4.504 4.170 -0.009 0.000 0.332 92 I C 0.210 176.286 176.117 -0.069 0.000 1.485 92 I CA 0.200 61.486 61.300 -0.024 0.000 1.131 92 I CB -0.345 37.657 38.000 0.002 0.000 1.092 92 I HN 0.466 nan 8.210 nan 0.000 0.410 93 S N 0.982 116.612 115.700 -0.117 0.000 2.547 93 S HA 0.433 4.898 4.470 -0.009 0.000 0.270 93 S C -0.727 173.798 174.600 -0.125 0.000 1.150 93 S CA -0.957 57.173 58.200 -0.116 0.000 0.850 93 S CB 1.929 65.050 63.200 -0.132 0.000 1.118 93 S HN 0.385 nan 8.310 nan 0.000 0.461 94 K N 1.174 121.514 120.400 -0.100 0.000 2.237 94 K HA 0.449 4.764 4.320 -0.009 0.000 0.270 94 K C -2.514 174.030 176.600 -0.092 0.000 1.015 94 K CA -1.395 54.837 56.287 -0.091 0.000 0.949 94 K CB -0.193 32.260 32.500 -0.079 0.000 0.976 94 K HN 0.464 nan 8.250 nan 0.000 0.472 95 P HA -0.037 nan 4.420 nan 0.000 0.268 95 P C -1.022 176.233 177.300 -0.075 0.000 1.204 95 P CA 0.266 63.325 63.100 -0.068 0.000 0.768 95 P CB 0.650 32.340 31.700 -0.018 0.000 0.842 96 E N 2.509 122.650 120.200 -0.098 0.000 2.063 96 E HA 0.256 4.601 4.350 -0.009 0.000 0.265 96 E C -0.750 175.796 176.600 -0.090 0.000 0.919 96 E CA -0.814 55.536 56.400 -0.083 0.000 0.756 96 E CB 0.929 30.580 29.700 -0.081 0.000 1.120 96 E HN 0.181 nan 8.360 nan 0.000 0.414 97 V N 6.804 126.682 119.914 -0.061 0.000 2.427 97 V HA 0.030 4.145 4.120 -0.009 0.000 0.268 97 V C 1.125 177.192 176.094 -0.045 0.000 1.046 97 V CA 0.190 62.457 62.300 -0.055 0.000 0.970 97 V CB 0.818 32.638 31.823 -0.006 0.000 1.001 97 V HN 0.742 nan 8.190 nan 0.000 0.476 98 L N 3.978 125.168 121.223 -0.055 0.000 2.554 98 L HA 0.147 4.482 4.340 -0.009 0.000 0.225 98 L C 1.223 178.074 176.870 -0.031 0.000 1.104 98 L CA 0.340 55.158 54.840 -0.037 0.000 0.866 98 L CB -0.113 41.929 42.059 -0.029 0.000 1.047 98 L HN 0.829 nan 8.230 nan 0.000 0.468 99 T N -3.637 110.890 114.554 -0.044 0.000 2.940 99 T HA 0.533 4.878 4.350 -0.009 0.000 0.288 99 T C -2.611 172.077 174.700 -0.019 0.000 1.033 99 T CA -2.267 59.803 62.100 -0.049 0.000 1.033 99 T CB 1.280 70.084 68.868 -0.106 0.000 1.079 99 T HN -0.291 nan 8.240 nan 0.000 0.496 100 P HA 0.054 nan 4.420 nan 0.000 0.260 100 P C -0.103 177.226 177.300 0.048 0.000 1.172 100 P CA 0.116 63.218 63.100 0.003 0.000 0.760 100 P CB 0.126 31.819 31.700 -0.012 0.000 0.773 101 Q N 2.920 122.757 119.800 0.062 0.000 3.223 101 Q HA 0.157 4.492 4.340 -0.009 0.000 0.299 101 Q C -0.215 175.814 176.000 0.047 0.000 1.385 101 Q CA 0.120 55.995 55.803 0.120 0.000 0.942 101 Q CB -0.337 28.438 28.738 0.062 0.000 1.748 101 Q HN 0.483 nan 8.270 nan 0.000 0.523 102 L N 0.256 121.534 121.223 0.092 0.000 2.334 102 L HA 0.747 5.082 4.340 -0.009 0.000 0.273 102 L C -0.149 176.773 176.870 0.087 0.000 1.013 102 L CA -0.832 54.026 54.840 0.030 0.000 0.816 102 L CB 1.682 43.750 42.059 0.014 0.000 1.278 102 L HN 0.261 nan 8.230 nan 0.000 0.431 103 A N 2.185 125.009 122.820 0.007 0.000 2.309 103 A HA 0.885 5.200 4.320 -0.009 0.000 0.317 103 A C -0.958 176.625 177.584 -0.001 0.000 1.134 103 A CA -0.612 51.445 52.037 0.033 0.000 0.866 103 A CB 1.595 20.559 19.000 -0.060 0.000 1.329 103 A HN 0.637 nan 8.150 nan 0.000 0.477 104 R N -0.430 120.055 120.500 -0.026 0.000 2.480 104 R HA 0.585 4.920 4.340 -0.009 0.000 0.306 104 R C -1.915 174.359 176.300 -0.043 0.000 0.958 104 R CA -0.208 55.877 56.100 -0.026 0.000 0.861 104 R CB 1.498 31.777 30.300 -0.036 0.000 1.171 104 R HN 0.432 nan 8.270 nan 0.000 0.445 105 V N 5.811 125.742 119.914 0.028 0.000 2.357 105 V HA 0.381 4.495 4.120 -0.009 0.000 0.284 105 V C -0.271 175.927 176.094 0.173 0.000 1.018 105 V CA -0.741 61.611 62.300 0.086 0.000 0.841 105 V CB 1.671 33.587 31.823 0.157 0.000 0.991 105 V HN 0.539 nan 8.190 nan 0.000 0.437 106 V N 4.402 124.335 119.914 0.032 0.000 2.785 106 V HA 0.194 4.309 4.120 -0.009 0.000 0.300 106 V C 1.551 177.454 176.094 -0.318 0.000 1.062 106 V CA 0.360 62.609 62.300 -0.084 0.000 1.029 106 V CB 1.749 33.498 31.823 -0.124 0.000 1.024 106 V HN 1.025 nan 8.190 nan 0.000 0.477 107 S N 1.297 116.521 115.700 -0.794 0.000 2.465 107 S HA -0.183 4.282 4.470 -0.009 0.000 0.241 107 S C 1.155 175.313 174.600 -0.737 0.000 1.000 107 S CA 1.232 58.482 58.200 -1.583 0.000 0.964 107 S CB -0.467 61.801 63.200 -1.553 0.000 0.763 107 S HN 0.969 nan 8.310 nan 0.000 0.512 108 D N 0.528 120.694 120.400 -0.390 0.000 2.340 108 D HA 0.200 4.835 4.640 -0.009 0.000 0.220 108 D C 1.325 177.557 176.300 -0.112 0.000 1.039 108 D CA 0.581 54.453 54.000 -0.214 0.000 0.866 108 D CB -0.601 40.103 40.800 -0.160 0.000 0.913 108 D HN 0.586 nan 8.370 nan 0.000 0.523 109 G N 0.761 109.512 108.800 -0.082 0.000 2.141 109 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.242 109 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.242 109 G C -0.046 174.843 174.900 -0.018 0.000 0.982 109 G CA 0.207 45.314 45.100 0.012 0.000 0.662 109 G HN 0.618 nan 8.290 nan 0.000 0.527 110 E N 0.342 120.498 120.200 -0.074 0.000 2.259 110 E HA 0.561 4.906 4.350 -0.009 0.000 0.281 110 E C 0.056 176.530 176.600 -0.210 0.000 1.027 110 E CA -0.545 55.780 56.400 -0.125 0.000 0.838 110 E CB 1.331 30.965 29.700 -0.110 0.000 1.066 110 E HN 0.358 nan 8.360 nan 0.000 0.401 111 V N 5.490 125.139 119.914 -0.443 0.000 2.540 111 V HA 0.453 4.568 4.120 -0.009 0.000 0.302 111 V C -0.871 174.763 176.094 -0.766 0.000 1.035 111 V CA -0.972 60.925 62.300 -0.672 0.000 0.873 111 V CB 1.316 32.478 31.823 -1.100 0.000 0.992 111 V HN 0.696 nan 8.190 nan 0.000 0.428 112 L N 4.993 125.949 121.223 -0.446 0.000 2.365 112 L HA 0.715 5.049 4.340 -0.009 0.000 0.273 112 L C -1.619 175.195 176.870 -0.093 0.000 1.000 112 L CA -0.454 54.228 54.840 -0.263 0.000 0.819 112 L CB 1.779 43.755 42.059 -0.139 0.000 1.284 112 L HN 0.645 nan 8.230 nan 0.000 0.418 113 Y N 5.828 126.042 120.300 -0.144 0.000 2.322 113 Y HA 0.548 5.093 4.550 -0.008 0.000 0.324 113 Y C -1.251 174.644 175.900 -0.008 0.000 1.027 113 Y CA -1.300 56.782 58.100 -0.031 0.000 1.179 113 Y CB 1.735 40.269 38.460 0.122 0.000 1.136 113 Y HN 0.725 nan 8.280 nan 0.000 0.449 114 M N 10.339 129.769 119.600 -0.282 0.000 2.386 114 M HA 0.412 4.886 4.480 -0.009 0.000 0.245 114 M C -2.917 173.098 176.300 -0.475 0.000 0.982 114 M CA -1.652 53.436 55.300 -0.354 0.000 0.860 114 M CB 0.686 33.127 32.600 -0.265 0.000 1.371 114 M HN 0.343 nan 8.290 nan 0.000 0.425 115 P HA 0.192 nan 4.420 nan 0.000 0.290 115 P C -0.826 176.323 177.300 -0.252 0.000 1.276 115 P CA -0.211 62.618 63.100 -0.452 0.000 0.808 115 P CB 1.623 32.981 31.700 -0.571 0.000 0.966 116 S N 3.249 118.845 115.700 -0.175 0.000 2.474 116 S HA 0.429 4.894 4.470 -0.009 0.000 0.276 116 S C -0.109 174.415 174.600 -0.128 0.000 1.227 116 S CA -0.571 57.644 58.200 0.024 0.000 1.050 116 S CB -0.730 62.542 63.200 0.119 0.000 0.939 116 S HN 0.277 nan 8.310 nan 0.000 0.490 117 I N 4.424 124.802 120.570 -0.320 0.000 2.608 117 I HA 0.507 4.671 4.170 -0.009 0.000 0.295 117 I C -0.023 175.778 176.117 -0.526 0.000 1.049 117 I CA -0.845 60.176 61.300 -0.464 0.000 1.063 117 I CB 2.192 39.820 38.000 -0.620 0.000 1.248 117 I HN 0.544 nan 8.210 nan 0.000 0.424 118 R N 5.475 125.803 120.500 -0.285 0.000 2.387 118 R HA 0.616 4.951 4.340 -0.009 0.000 0.314 118 R C -1.173 175.027 176.300 -0.166 0.000 0.958 118 R CA -0.320 55.674 56.100 -0.177 0.000 0.846 118 R CB 1.653 31.895 30.300 -0.098 0.000 1.147 118 R HN 0.762 nan 8.270 nan 0.000 0.447 119 Q N 3.068 122.787 119.800 -0.135 0.000 2.522 119 Q HA 0.372 4.707 4.340 -0.009 0.000 0.285 119 Q C -1.516 174.217 176.000 -0.445 0.000 0.982 119 Q CA -0.936 54.700 55.803 -0.280 0.000 0.805 119 Q CB 1.954 30.513 28.738 -0.297 0.000 1.457 119 Q HN 0.619 nan 8.270 nan 0.000 0.394 120 R N 1.266 121.459 120.500 -0.513 0.000 2.532 120 R HA 0.625 4.960 4.340 -0.009 0.000 0.295 120 R C -1.220 174.729 176.300 -0.585 0.000 0.968 120 R CA -0.132 55.733 56.100 -0.391 0.000 0.916 120 R CB 1.044 31.243 30.300 -0.169 0.000 1.124 120 R HN 0.350 nan 8.270 nan 0.000 0.463 121 F N -0.603 119.374 119.950 0.046 0.000 2.593 121 F HA 0.354 4.875 4.527 -0.010 0.000 0.320 121 F C 0.326 176.148 175.800 0.036 0.000 1.060 121 F CA -0.937 57.090 58.000 0.044 0.000 0.940 121 F CB 2.204 41.228 39.000 0.041 0.000 1.268 121 F HN 0.276 nan 8.300 nan 0.000 0.475 122 S N 2.104 117.959 115.700 0.258 0.000 2.488 122 S HA 0.671 5.136 4.470 -0.009 0.000 0.310 122 S C -0.688 173.995 174.600 0.139 0.000 1.093 122 S CA -0.382 57.912 58.200 0.156 0.000 1.129 122 S CB -0.676 62.598 63.200 0.124 0.000 0.989 122 S HN 0.808 nan 8.310 nan 0.000 0.479 123 c N 2.011 120.682 118.600 0.117 0.000 3.340 123 c HA 0.639 5.204 4.570 -0.009 0.000 0.333 123 c C -0.406 173.726 174.090 0.071 0.000 1.464 123 c CA -1.030 55.348 56.329 0.082 0.000 1.337 123 c CB 0.682 43.228 42.510 0.060 0.000 1.740 123 c HN 0.601 nan 8.230 nan 0.000 0.450 124 D N 0.463 120.895 120.400 0.053 0.000 2.401 124 D HA 0.313 4.948 4.640 -0.009 0.000 0.254 124 D C 0.679 177.009 176.300 0.050 0.000 1.192 124 D CA 0.321 54.345 54.000 0.040 0.000 0.885 124 D CB 1.258 42.071 40.800 0.020 0.000 1.147 124 D HN 0.482 nan 8.370 nan 0.000 0.478 125 V N 2.521 122.462 119.914 0.045 0.000 3.645 125 V HA -0.022 4.093 4.120 -0.009 0.000 0.275 125 V C 0.965 177.046 176.094 -0.021 0.000 1.356 125 V CA 0.108 62.432 62.300 0.040 0.000 1.051 125 V CB -0.059 31.816 31.823 0.086 0.000 0.828 125 V HN 0.664 nan 8.190 nan 0.000 0.441 126 S N 1.811 117.504 115.700 -0.013 0.000 2.596 126 S HA 0.361 4.826 4.470 -0.009 0.000 0.298 126 S C 1.284 175.849 174.600 -0.059 0.000 1.255 126 S CA 0.800 58.985 58.200 -0.024 0.000 1.083 126 S CB 0.324 63.516 63.200 -0.013 0.000 0.837 126 S HN 1.420 nan 8.310 nan 0.000 0.499 127 G N 1.806 110.569 108.800 -0.062 0.000 2.179 127 G HA2 -0.293 3.662 3.960 -0.009 0.000 0.220 127 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.220 127 G C 0.623 175.443 174.900 -0.133 0.000 0.990 127 G CA 0.094 45.144 45.100 -0.084 0.000 0.646 127 G HN 1.498 nan 8.290 nan 0.000 0.517 128 V N 0.750 120.563 119.914 -0.168 0.000 2.660 128 V HA -0.064 4.051 4.120 -0.009 0.000 0.257 128 V C 1.599 177.632 176.094 -0.102 0.000 1.088 128 V CA 2.838 64.986 62.300 -0.252 0.000 1.106 128 V CB -0.105 31.611 31.823 -0.178 0.000 0.686 128 V HN 0.436 nan 8.190 nan 0.000 0.481 129 D N 0.297 120.664 120.400 -0.055 0.000 2.427 129 D HA 0.162 4.797 4.640 -0.009 0.000 0.224 129 D C 0.680 176.953 176.300 -0.045 0.000 1.157 129 D CA 0.722 54.701 54.000 -0.036 0.000 0.828 129 D CB 0.303 41.094 40.800 -0.015 0.000 0.974 129 D HN 0.734 nan 8.370 nan 0.000 0.498 130 T N -3.895 110.623 114.554 -0.060 0.000 2.907 130 T HA 0.293 4.638 4.350 -0.009 0.000 0.290 130 T C 1.109 175.776 174.700 -0.055 0.000 1.066 130 T CA -0.654 61.416 62.100 -0.051 0.000 1.012 130 T CB 2.551 71.390 68.868 -0.049 0.000 1.184 130 T HN -0.244 nan 8.240 nan 0.000 0.522 131 E N 0.239 120.413 120.200 -0.044 0.000 2.153 131 E HA -0.141 4.204 4.350 -0.009 0.000 0.194 131 E C 2.160 178.731 176.600 -0.048 0.000 0.988 131 E CA 1.531 57.907 56.400 -0.040 0.000 0.811 131 E CB -0.076 29.606 29.700 -0.030 0.000 0.746 131 E HN 0.767 nan 8.360 nan 0.000 0.466 132 S N -0.441 115.227 115.700 -0.053 0.000 2.406 132 S HA 0.049 4.514 4.470 -0.009 0.000 0.228 132 S C 1.174 175.723 174.600 -0.085 0.000 1.020 132 S CA 0.676 58.841 58.200 -0.058 0.000 0.965 132 S CB -0.175 62.993 63.200 -0.052 0.000 0.798 132 S HN 0.392 nan 8.310 nan 0.000 0.488 133 G N 0.890 109.623 108.800 -0.111 0.000 2.828 133 G HA2 0.260 4.215 3.960 -0.009 0.000 0.463 133 G HA3 0.260 4.215 3.960 -0.009 0.000 0.463 133 G C -0.148 174.612 174.900 -0.234 0.000 1.394 133 G CA -0.491 44.495 45.100 -0.189 0.000 0.862 133 G HN 1.386 nan 8.290 nan 0.000 0.540 134 A N -0.911 121.657 122.820 -0.420 0.000 2.282 134 A HA 0.881 5.196 4.320 -0.009 0.000 0.319 134 A C 0.476 177.934 177.584 -0.209 0.000 1.121 134 A CA 0.575 52.409 52.037 -0.338 0.000 0.836 134 A CB 1.283 20.017 19.000 -0.444 0.000 1.146 134 A HN 1.589 nan 8.150 nan 0.000 0.494 135 T N 1.283 115.792 114.554 -0.076 0.000 3.060 135 T HA 0.284 4.629 4.350 -0.009 0.000 0.367 135 T C -0.640 174.074 174.700 0.024 0.000 1.229 135 T CA -0.169 61.923 62.100 -0.013 0.000 1.104 135 T CB -0.023 68.830 68.868 -0.026 0.000 1.083 135 T HN 0.758 nan 8.240 nan 0.000 0.524 136 c N 5.038 123.685 118.600 0.079 0.000 2.415 136 c HA 0.543 5.108 4.570 -0.009 0.000 0.369 136 c C 0.345 174.408 174.090 -0.045 0.000 1.279 136 c CA -0.690 55.662 56.329 0.038 0.000 1.886 136 c CB -0.757 41.795 42.510 0.070 0.000 2.468 136 c HN 0.764 nan 8.230 nan 0.000 0.553 137 R N 5.760 126.231 120.500 -0.048 0.000 2.295 137 R HA 0.613 4.947 4.340 -0.009 0.000 0.324 137 R C -0.981 175.244 176.300 -0.126 0.000 0.968 137 R CA -0.337 55.721 56.100 -0.070 0.000 0.837 137 R CB 1.286 31.569 30.300 -0.028 0.000 1.133 137 R HN 0.708 nan 8.270 nan 0.000 0.450 138 I N 3.247 123.698 120.570 -0.200 0.000 2.362 138 I HA 0.271 4.436 4.170 -0.009 0.000 0.289 138 I C -0.092 175.899 176.117 -0.209 0.000 0.994 138 I CA -0.638 60.467 61.300 -0.324 0.000 1.158 138 I CB 1.657 39.266 38.000 -0.651 0.000 1.315 138 I HN 0.304 nan 8.210 nan 0.000 0.451 139 K N 7.398 127.723 120.400 -0.125 0.000 2.253 139 K HA 0.607 4.922 4.320 -0.009 0.000 0.277 139 K C -0.811 175.619 176.600 -0.283 0.000 1.053 139 K CA -0.357 55.872 56.287 -0.096 0.000 0.892 139 K CB 1.575 34.145 32.500 0.118 0.000 1.102 139 K HN 0.499 nan 8.250 nan 0.000 0.469 140 I N 1.761 122.158 120.570 -0.289 0.000 2.474 140 I HA 0.542 4.707 4.170 -0.009 0.000 0.294 140 I C 0.340 176.265 176.117 -0.320 0.000 1.005 140 I CA -0.486 60.622 61.300 -0.320 0.000 1.113 140 I CB 2.116 40.019 38.000 -0.163 0.000 1.289 140 I HN 0.739 nan 8.210 nan 0.000 0.436 141 G N 2.677 111.264 108.800 -0.355 0.000 2.506 141 G HA2 0.290 4.244 3.960 -0.009 0.000 0.292 141 G HA3 0.290 4.244 3.960 -0.009 0.000 0.292 141 G C -1.437 173.556 174.900 0.155 0.000 1.425 141 G CA -0.523 44.543 45.100 -0.057 0.000 0.788 141 G HN 0.489 nan 8.290 nan 0.000 0.490 142 S N -0.765 115.116 115.700 0.301 0.000 2.568 142 S HA 0.194 4.658 4.470 -0.009 0.000 0.282 142 S C 0.749 175.670 174.600 0.534 0.000 1.338 142 S CA 0.101 58.532 58.200 0.384 0.000 1.045 142 S CB 0.409 63.848 63.200 0.398 0.000 0.873 142 S HN 0.652 nan 8.310 nan 0.000 0.516 143 W N 3.214 124.666 121.300 0.253 0.000 2.735 143 W HA 0.033 4.688 4.660 -0.009 0.000 0.264 143 W C 1.294 177.858 176.519 0.076 0.000 1.233 143 W CA 0.961 58.413 57.345 0.179 0.000 1.408 143 W CB -0.197 29.336 29.460 0.121 0.000 1.038 143 W HN 0.884 nan 8.180 nan 0.000 0.603 144 T N -3.180 111.479 114.554 0.174 0.000 3.043 144 T HA 0.236 4.581 4.350 -0.009 0.000 0.272 144 T C -0.022 174.633 174.700 -0.075 0.000 0.990 144 T CA 0.026 62.109 62.100 -0.028 0.000 0.897 144 T CB -0.284 68.524 68.868 -0.099 0.000 1.111 144 T HN -0.091 nan 8.240 nan 0.000 0.529 145 H N 2.618 121.844 119.070 0.260 0.000 2.481 145 H HA 0.444 4.995 4.556 -0.009 0.000 0.333 145 H C -0.218 175.089 175.328 -0.034 0.000 1.066 145 H CA -0.645 55.421 56.048 0.030 0.000 1.209 145 H CB 1.226 31.015 29.762 0.044 0.000 1.445 145 H HN 0.570 nan 8.280 nan 0.000 0.488 146 H N -0.626 118.381 119.070 -0.106 0.000 2.500 146 H HA 0.157 4.708 4.556 -0.009 0.000 0.351 146 H C 1.293 176.532 175.328 -0.148 0.000 1.281 146 H CA -0.362 55.413 56.048 -0.457 0.000 1.368 146 H CB 0.418 29.741 29.762 -0.732 0.000 1.616 146 H HN 0.477 nan 8.280 nan 0.000 0.591 147 S N 0.478 116.231 115.700 0.088 0.000 2.414 147 S HA -0.371 4.093 4.470 -0.009 0.000 0.241 147 S C 1.750 176.426 174.600 0.125 0.000 1.079 147 S CA 1.801 60.054 58.200 0.088 0.000 1.087 147 S CB -0.605 62.610 63.200 0.025 0.000 0.927 147 S HN 0.726 nan 8.310 nan 0.000 0.456 148 R N 1.129 121.787 120.500 0.264 0.000 2.148 148 R HA 0.087 4.422 4.340 -0.009 0.000 0.223 148 R C 2.339 178.694 176.300 0.092 0.000 1.088 148 R CA 1.424 57.631 56.100 0.179 0.000 0.985 148 R CB -0.167 30.264 30.300 0.218 0.000 0.880 148 R HN 0.654 nan 8.270 nan 0.000 0.451 149 E N -0.404 119.806 120.200 0.018 0.000 2.201 149 E HA 0.193 4.538 4.350 -0.009 0.000 0.193 149 E C 0.212 176.757 176.600 -0.091 0.000 0.957 149 E CA 0.443 56.790 56.400 -0.088 0.000 0.858 149 E CB 0.739 30.353 29.700 -0.143 0.000 0.816 149 E HN 0.091 nan 8.360 nan 0.000 0.475 150 I N 0.888 121.453 120.570 -0.008 0.000 2.607 150 I HA 0.161 4.326 4.170 -0.009 0.000 0.290 150 I C -0.995 175.173 176.117 0.085 0.000 1.129 150 I CA -0.757 60.566 61.300 0.038 0.000 1.042 150 I CB 2.284 40.341 38.000 0.095 0.000 1.242 150 I HN -0.062 nan 8.210 nan 0.000 0.421 151 S N 5.720 121.470 115.700 0.084 0.000 2.513 151 S HA 0.833 5.298 4.470 -0.009 0.000 0.299 151 S C -0.752 173.910 174.600 0.103 0.000 1.087 151 S CA -0.643 57.610 58.200 0.089 0.000 1.012 151 S CB 2.011 65.251 63.200 0.067 0.000 1.044 151 S HN 0.506 nan 8.310 nan 0.000 0.485 152 V N -0.563 119.413 119.914 0.102 0.000 2.540 152 V HA 0.852 4.966 4.120 -0.009 0.000 0.302 152 V C -1.543 174.597 176.094 0.077 0.000 1.035 152 V CA -0.637 61.722 62.300 0.098 0.000 0.873 152 V CB 1.205 33.087 31.823 0.098 0.000 0.992 152 V HN 0.912 nan 8.190 nan 0.000 0.428 153 D N 5.426 125.869 120.400 0.073 0.000 2.964 153 D HA 0.553 5.188 4.640 -0.009 0.000 0.234 153 D C -2.978 173.352 176.300 0.050 0.000 1.223 153 D CA -0.931 53.103 54.000 0.056 0.000 0.889 153 D CB 2.967 43.798 40.800 0.053 0.000 1.609 153 D HN 0.584 nan 8.370 nan 0.000 0.523 154 P HA 0.048 nan 4.420 nan 0.000 0.271 154 P C -0.380 176.940 177.300 0.032 0.000 1.216 154 P CA -0.310 62.807 63.100 0.027 0.000 0.776 154 P CB 0.463 32.172 31.700 0.014 0.000 0.881 155 T N 2.428 117.002 114.554 0.034 0.000 2.765 155 T HA 0.045 4.390 4.350 -0.009 0.000 0.284 155 T C 0.551 175.269 174.700 0.030 0.000 0.946 155 T CA 0.525 62.647 62.100 0.036 0.000 1.185 155 T CB -1.022 67.870 68.868 0.040 0.000 0.887 155 T HN 0.312 nan 8.240 nan 0.000 0.532 156 T N 6.585 121.156 114.554 0.028 0.000 2.891 156 T HA 0.132 4.477 4.350 -0.009 0.000 0.258 156 T C 0.437 175.151 174.700 0.024 0.000 0.942 156 T CA 0.236 62.350 62.100 0.024 0.000 1.200 156 T CB -0.279 68.602 68.868 0.021 0.000 0.922 156 T HN 0.624 nan 8.240 nan 0.000 0.585 157 E N 2.450 122.665 120.200 0.025 0.000 2.460 157 E HA 0.388 4.733 4.350 -0.009 0.000 0.277 157 E C -0.577 176.037 176.600 0.023 0.000 1.010 157 E CA -1.013 55.403 56.400 0.026 0.000 0.838 157 E CB 1.826 31.547 29.700 0.036 0.000 1.448 157 E HN 0.346 nan 8.360 nan 0.000 0.462 158 N N 0.879 119.593 118.700 0.022 0.000 2.648 158 N HA 0.223 4.957 4.740 -0.009 0.000 0.261 158 N C -1.727 173.793 175.510 0.017 0.000 1.138 158 N CA -0.069 52.991 53.050 0.017 0.000 0.804 158 N CB 0.864 39.358 38.487 0.012 0.000 1.237 158 N HN 0.450 nan 8.380 nan 0.000 0.532 159 S N 0.633 116.345 115.700 0.020 0.000 2.632 159 S HA 0.308 4.773 4.470 -0.009 0.000 0.289 159 S C -0.707 173.894 174.600 0.002 0.000 1.115 159 S CA -0.927 57.282 58.200 0.015 0.000 0.889 159 S CB 2.094 65.317 63.200 0.038 0.000 1.116 159 S HN 0.353 nan 8.310 nan 0.000 0.486 160 D N 0.360 120.747 120.400 -0.022 0.000 2.493 160 D HA 0.102 4.736 4.640 -0.009 0.000 0.240 160 D C 0.231 176.516 176.300 -0.024 0.000 1.142 160 D CA 0.216 54.194 54.000 -0.036 0.000 0.872 160 D CB 0.436 41.196 40.800 -0.068 0.000 1.173 160 D HN 0.422 nan 8.370 nan 0.000 0.467 161 D N 2.008 122.399 120.400 -0.015 0.000 2.363 161 D HA -0.031 4.604 4.640 -0.009 0.000 0.226 161 D C 0.486 176.781 176.300 -0.007 0.000 1.020 161 D CA 0.505 54.509 54.000 0.006 0.000 0.892 161 D CB 0.293 41.091 40.800 -0.002 0.000 0.900 161 D HN 0.227 nan 8.370 nan 0.000 0.531 162 S N -0.333 115.350 115.700 -0.029 0.000 2.701 162 S HA 0.040 4.505 4.470 -0.009 0.000 0.242 162 S C 1.429 176.025 174.600 -0.007 0.000 1.025 162 S CA -0.509 57.693 58.200 0.004 0.000 1.016 162 S CB 1.292 64.484 63.200 -0.014 0.000 0.977 162 S HN 0.157 nan 8.310 nan 0.000 0.546 163 E N 1.080 121.204 120.200 -0.127 0.000 2.086 163 E HA -0.214 4.131 4.350 -0.009 0.000 0.205 163 E C 0.050 176.360 176.600 -0.483 0.000 1.027 163 E CA 1.622 57.794 56.400 -0.379 0.000 0.830 163 E CB -0.049 29.280 29.700 -0.618 0.000 0.751 163 E HN 0.634 nan 8.360 nan 0.000 0.456 164 Y N -1.473 118.811 120.300 -0.027 0.000 2.681 164 Y HA 0.208 4.753 4.550 -0.008 0.000 0.267 164 Y C -0.300 175.538 175.900 -0.104 0.000 1.166 164 Y CA -0.664 57.355 58.100 -0.135 0.000 1.209 164 Y CB 0.126 38.337 38.460 -0.414 0.000 1.161 164 Y HN -0.036 nan 8.280 nan 0.000 0.534 165 F N 0.980 120.898 119.950 -0.053 0.000 2.412 165 F HA 0.351 4.869 4.527 -0.014 0.000 0.348 165 F C 0.915 176.687 175.800 -0.046 0.000 1.102 165 F CA -0.869 57.108 58.000 -0.037 0.000 1.196 165 F CB 0.785 39.776 39.000 -0.014 0.000 1.144 165 F HN -0.137 nan 8.300 nan 0.000 0.541 166 S N 4.309 119.630 115.700 -0.630 0.000 2.549 166 S HA 0.009 4.473 4.470 -0.009 0.000 0.286 166 S C 1.014 175.350 174.600 -0.440 0.000 1.314 166 S CA -0.107 57.830 58.200 -0.438 0.000 1.062 166 S CB 0.480 63.468 63.200 -0.354 0.000 0.865 166 S HN 0.833 nan 8.310 nan 0.000 0.498 167 Q N 3.629 123.146 119.800 -0.473 0.000 2.432 167 Q HA -0.035 4.300 4.340 -0.009 0.000 0.205 167 Q C 0.256 175.966 176.000 -0.483 0.000 0.945 167 Q CA 1.078 56.600 55.803 -0.469 0.000 0.924 167 Q CB -0.256 28.146 28.738 -0.560 0.000 1.016 167 Q HN 0.905 nan 8.270 nan 0.000 0.503 168 Y N 0.922 121.186 120.300 -0.061 0.000 2.466 168 Y HA 0.256 4.801 4.550 -0.010 0.000 0.272 168 Y C 1.048 176.928 175.900 -0.033 0.000 1.169 168 Y CA -0.335 57.742 58.100 -0.038 0.000 1.285 168 Y CB 0.241 38.679 38.460 -0.036 0.000 1.078 168 Y HN 0.025 nan 8.280 nan 0.000 0.523 169 S N 0.762 116.467 115.700 0.008 0.000 2.572 169 S HA 0.073 4.538 4.470 -0.009 0.000 0.279 169 S C 1.479 176.156 174.600 0.129 0.000 1.341 169 S CA -0.496 57.741 58.200 0.062 0.000 1.043 169 S CB 0.729 63.892 63.200 -0.062 0.000 0.887 169 S HN 0.422 nan 8.310 nan 0.000 0.516 170 R N 1.655 122.239 120.500 0.141 0.000 2.189 170 R HA 0.030 4.365 4.340 -0.009 0.000 0.218 170 R C -0.161 176.020 176.300 -0.197 0.000 1.074 170 R CA 0.833 56.881 56.100 -0.086 0.000 0.991 170 R CB -0.104 30.036 30.300 -0.266 0.000 0.883 170 R HN 0.520 nan 8.270 nan 0.000 0.457 171 F N 0.410 120.481 119.950 0.202 0.000 2.525 171 F HA 0.300 4.828 4.527 0.001 0.000 0.346 171 F C 0.396 176.398 175.800 0.338 0.000 1.072 171 F CA -1.181 56.985 58.000 0.277 0.000 1.033 171 F CB 0.735 39.987 39.000 0.420 0.000 1.324 171 F HN -0.107 nan 8.300 nan 0.000 0.491 172 E N -0.285 120.204 120.200 0.482 0.000 2.392 172 E HA 0.531 4.875 4.350 -0.009 0.000 0.279 172 E C -1.796 174.814 176.600 0.017 0.000 0.964 172 E CA -0.772 55.784 56.400 0.261 0.000 0.777 172 E CB 2.147 31.947 29.700 0.166 0.000 1.249 172 E HN 0.484 nan 8.360 nan 0.000 0.449 173 I N 3.006 123.416 120.570 -0.267 0.000 2.342 173 I HA 0.126 4.291 4.170 -0.009 0.000 0.291 173 I C 1.029 177.071 176.117 -0.125 0.000 1.010 173 I CA -0.552 60.578 61.300 -0.284 0.000 1.308 173 I CB 0.948 38.636 38.000 -0.519 0.000 1.400 173 I HN 0.568 nan 8.210 nan 0.000 0.488 174 L N 3.865 125.043 121.223 -0.076 0.000 2.249 174 L HA 0.211 4.546 4.340 -0.009 0.000 0.207 174 L C 0.093 176.930 176.870 -0.054 0.000 1.090 174 L CA 0.715 55.523 54.840 -0.053 0.000 0.802 174 L CB -0.029 42.003 42.059 -0.044 0.000 0.947 174 L HN 0.702 nan 8.230 nan 0.000 0.453 175 D N -2.045 118.317 120.400 -0.063 0.000 2.842 175 D HA 0.290 4.924 4.640 -0.009 0.000 0.248 175 D C -1.588 174.688 176.300 -0.040 0.000 1.140 175 D CA -0.302 53.671 54.000 -0.045 0.000 0.728 175 D CB 1.640 42.422 40.800 -0.031 0.000 1.595 175 D HN -0.285 nan 8.370 nan 0.000 0.450 176 V N 2.100 122.008 119.914 -0.010 0.000 2.525 176 V HA 0.665 4.780 4.120 -0.009 0.000 0.299 176 V C -0.480 175.630 176.094 0.026 0.000 1.034 176 V CA -0.548 61.769 62.300 0.028 0.000 0.863 176 V CB 1.943 33.834 31.823 0.114 0.000 0.999 176 V HN 0.699 nan 8.190 nan 0.000 0.423 177 T N 4.363 118.928 114.554 0.020 0.000 2.786 177 T HA 0.477 4.822 4.350 -0.009 0.000 0.283 177 T C -0.567 174.138 174.700 0.009 0.000 0.992 177 T CA -0.635 61.471 62.100 0.010 0.000 0.954 177 T CB 1.392 70.261 68.868 0.002 0.000 0.934 177 T HN 0.620 nan 8.240 nan 0.000 0.440 178 Q N 2.585 122.388 119.800 0.005 0.000 2.466 178 Q HA 0.325 4.660 4.340 -0.009 0.000 0.242 178 Q C -0.370 175.630 176.000 -0.000 0.000 1.046 178 Q CA -0.494 55.306 55.803 -0.005 0.000 0.841 178 Q CB 1.795 30.525 28.738 -0.012 0.000 1.193 178 Q HN 0.509 nan 8.270 nan 0.000 0.508 179 K N 2.204 122.604 120.400 -0.000 0.000 2.098 179 K HA 0.310 4.624 4.320 -0.009 0.000 0.258 179 K C -0.598 176.009 176.600 0.011 0.000 0.973 179 K CA -0.582 55.709 56.287 0.006 0.000 0.898 179 K CB 1.306 33.810 32.500 0.007 0.000 1.057 179 K HN 0.247 nan 8.250 nan 0.000 0.447 180 K N 2.450 122.861 120.400 0.018 0.000 2.144 180 K HA 0.146 4.461 4.320 -0.009 0.000 0.270 180 K C -0.628 175.991 176.600 0.033 0.000 1.005 180 K CA -0.410 55.893 56.287 0.028 0.000 0.932 180 K CB 0.820 33.338 32.500 0.030 0.000 1.021 180 K HN 0.614 nan 8.250 nan 0.000 0.462 181 N N -0.135 118.593 118.700 0.047 0.000 3.522 181 N HA 0.312 5.047 4.740 -0.009 0.000 0.328 181 N C -1.956 173.599 175.510 0.076 0.000 1.623 181 N CA -0.404 52.678 53.050 0.054 0.000 0.812 181 N CB 1.904 40.425 38.487 0.057 0.000 2.008 181 N HN 0.606 nan 8.380 nan 0.000 0.601 182 S N -0.343 115.403 115.700 0.078 0.000 2.567 182 S HA 0.663 5.127 4.470 -0.009 0.000 0.270 182 S C -1.919 172.710 174.600 0.049 0.000 1.152 182 S CA -0.497 57.756 58.200 0.088 0.000 0.835 182 S CB 0.681 63.913 63.200 0.053 0.000 1.115 182 S HN 0.210 nan 8.310 nan 0.000 0.459 183 V N 1.841 121.772 119.914 0.028 0.000 3.001 183 V HA 0.877 4.992 4.120 -0.009 0.000 0.314 183 V C -0.533 175.406 176.094 -0.258 0.000 1.099 183 V CA -0.547 61.658 62.300 -0.158 0.000 0.989 183 V CB 2.234 33.878 31.823 -0.298 0.000 1.040 183 V HN 1.057 nan 8.190 nan 0.000 0.434 184 T N 1.533 115.814 114.554 -0.456 0.000 2.956 184 T HA 0.627 4.972 4.350 -0.009 0.000 0.312 184 T C -1.576 172.785 174.700 -0.565 0.000 1.151 184 T CA -0.493 61.363 62.100 -0.406 0.000 1.024 184 T CB 1.301 70.079 68.868 -0.151 0.000 1.140 184 T HN 0.414 nan 8.240 nan 0.000 0.473 185 Y N 0.876 121.175 120.300 -0.002 0.000 2.387 185 Y HA 0.463 5.007 4.550 -0.009 0.000 0.336 185 Y C 1.118 177.004 175.900 -0.023 0.000 1.067 185 Y CA -1.277 56.797 58.100 -0.044 0.000 1.114 185 Y CB 1.158 39.564 38.460 -0.091 0.000 1.208 185 Y HN 0.665 nan 8.280 nan 0.000 0.458 186 S N 0.758 116.525 115.700 0.111 0.000 2.962 186 S HA 0.227 4.692 4.470 -0.009 0.000 0.320 186 S C 0.589 175.224 174.600 0.058 0.000 1.186 186 S CA 0.090 58.325 58.200 0.058 0.000 1.180 186 S CB -0.978 62.244 63.200 0.037 0.000 1.491 186 S HN 1.036 nan 8.310 nan 0.000 0.556 187 C N -0.089 119.247 119.300 0.058 0.000 5.583 187 C HA 0.246 4.700 4.460 -0.009 0.000 0.326 187 C C 0.140 175.154 174.990 0.041 0.000 0.655 187 C CA 0.007 59.050 59.018 0.041 0.000 2.354 187 C CB -0.630 27.131 27.740 0.037 0.000 2.099 187 C HN 0.719 nan 8.230 nan 0.000 0.327 188 C N 2.954 122.296 119.300 0.070 0.000 2.507 188 C HA 0.697 5.152 4.460 -0.009 0.000 0.319 188 C C -0.793 174.224 174.990 0.044 0.000 1.208 188 C CA -0.547 58.507 59.018 0.060 0.000 1.619 188 C CB 1.596 29.393 27.740 0.097 0.000 2.230 188 C HN 0.575 nan 8.230 nan 0.000 0.492 189 P HA -0.072 nan 4.420 nan 0.000 0.223 189 P C 0.302 177.557 177.300 -0.074 0.000 1.151 189 P CA 1.195 64.273 63.100 -0.037 0.000 0.787 189 P CB 0.120 31.788 31.700 -0.053 0.000 0.788 190 E N 1.236 121.374 120.200 -0.103 0.000 2.418 190 E HA 0.343 4.687 4.350 -0.009 0.000 0.261 190 E C -0.101 176.417 176.600 -0.136 0.000 1.070 190 E CA -0.236 56.025 56.400 -0.232 0.000 0.931 190 E CB 0.573 30.052 29.700 -0.369 0.000 0.954 190 E HN 0.054 nan 8.360 nan 0.000 0.439 191 A N 2.163 124.852 122.820 -0.218 0.000 2.386 191 A HA 0.548 4.862 4.320 -0.009 0.000 0.311 191 A C -1.613 175.874 177.584 -0.162 0.000 1.068 191 A CA -0.816 51.166 52.037 -0.092 0.000 0.743 191 A CB 0.808 19.776 19.000 -0.052 0.000 1.258 191 A HN 0.510 nan 8.150 nan 0.000 0.429 192 Y N 1.077 121.412 120.300 0.058 0.000 2.331 192 Y HA 0.372 4.917 4.550 -0.009 0.000 0.338 192 Y C 0.539 176.527 175.900 0.146 0.000 0.976 192 Y CA -0.500 57.686 58.100 0.143 0.000 1.137 192 Y CB 1.267 39.833 38.460 0.177 0.000 1.172 192 Y HN 0.665 nan 8.280 nan 0.000 0.478 193 E N 3.077 123.427 120.200 0.249 0.000 2.338 193 E HA 0.196 4.540 4.350 -0.009 0.000 0.272 193 E C -0.815 175.917 176.600 0.219 0.000 1.029 193 E CA -0.142 56.372 56.400 0.191 0.000 0.872 193 E CB 0.765 30.544 29.700 0.132 0.000 1.015 193 E HN 0.716 nan 8.360 nan 0.000 0.417 194 D N -0.035 120.471 120.400 0.176 0.000 2.781 194 D HA 0.505 5.139 4.640 -0.009 0.000 0.295 194 D C -1.240 175.097 176.300 0.060 0.000 1.143 194 D CA -0.757 53.317 54.000 0.124 0.000 1.076 194 D CB 0.931 41.846 40.800 0.191 0.000 1.444 194 D HN 0.163 nan 8.370 nan 0.000 0.567 195 V N -0.302 119.616 119.914 0.005 0.000 2.623 195 V HA 0.359 4.474 4.120 -0.009 0.000 0.304 195 V C -0.935 175.138 176.094 -0.034 0.000 1.054 195 V CA -0.732 61.562 62.300 -0.009 0.000 0.882 195 V CB 1.670 33.478 31.823 -0.025 0.000 1.002 195 V HN 0.519 nan 8.190 nan 0.000 0.424 196 E N 3.271 123.461 120.200 -0.017 0.000 2.081 196 E HA 0.456 4.800 4.350 -0.009 0.000 0.276 196 E C -1.197 175.380 176.600 -0.039 0.000 0.950 196 E CA -0.391 55.993 56.400 -0.027 0.000 0.776 196 E CB 2.129 31.829 29.700 -0.000 0.000 1.094 196 E HN 0.449 nan 8.360 nan 0.000 0.402 197 V N 3.048 122.921 119.914 -0.068 0.000 2.350 197 V HA 0.175 4.289 4.120 -0.009 0.000 0.276 197 V C -0.008 176.070 176.094 -0.026 0.000 1.028 197 V CA -0.511 61.764 62.300 -0.042 0.000 0.860 197 V CB 1.389 33.168 31.823 -0.075 0.000 0.990 197 V HN 0.534 nan 8.190 nan 0.000 0.453 198 S N 5.782 121.479 115.700 -0.006 0.000 2.422 198 S HA 0.567 5.032 4.470 -0.009 0.000 0.308 198 S C -0.493 174.088 174.600 -0.031 0.000 1.097 198 S CA -0.376 57.810 58.200 -0.023 0.000 1.099 198 S CB 1.151 64.341 63.200 -0.017 0.000 0.976 198 S HN 0.583 nan 8.310 nan 0.000 0.471 199 L N 4.830 125.998 121.223 -0.090 0.000 2.264 199 L HA 0.412 4.746 4.340 -0.009 0.000 0.287 199 L C -0.106 176.752 176.870 -0.020 0.000 1.039 199 L CA -0.079 54.649 54.840 -0.186 0.000 0.829 199 L CB 0.477 42.209 42.059 -0.544 0.000 1.211 199 L HN 0.649 nan 8.230 nan 0.000 0.427 200 N N 5.528 124.214 118.700 -0.023 0.000 2.462 200 N HA 0.355 5.089 4.740 -0.009 0.000 0.242 200 N C -1.286 174.247 175.510 0.039 0.000 1.010 200 N CA -0.405 52.646 53.050 0.001 0.000 0.939 200 N CB 0.525 38.990 38.487 -0.037 0.000 1.127 200 N HN 0.489 nan 8.380 nan 0.000 0.509 201 F N 1.842 121.700 119.950 -0.153 0.000 2.664 201 F HA 0.717 5.239 4.527 -0.009 0.000 0.329 201 F C -0.885 174.915 175.800 -0.000 0.000 1.090 201 F CA -1.260 56.669 58.000 -0.118 0.000 0.978 201 F CB 1.001 39.887 39.000 -0.189 0.000 1.378 201 F HN 0.396 nan 8.300 nan 0.000 0.495 202 R N 0.592 121.065 120.500 -0.045 0.000 2.712 202 R HA 0.432 4.767 4.340 -0.009 0.000 0.272 202 R C -1.875 174.558 176.300 0.222 0.000 1.032 202 R CA -1.194 54.873 56.100 -0.055 0.000 0.874 202 R CB 1.607 31.859 30.300 -0.080 0.000 1.256 202 R HN 0.825 nan 8.270 nan 0.000 0.468 203 K N 1.769 122.223 120.400 0.090 0.000 2.350 203 K HA 0.138 4.453 4.320 -0.009 0.000 0.279 203 K C -0.664 175.871 176.600 -0.107 0.000 1.027 203 K CA -0.325 55.845 56.287 -0.197 0.000 0.969 203 K CB 0.775 33.067 32.500 -0.346 0.000 0.954 203 K HN 0.479 nan 8.250 nan 0.000 0.474 204 K N 2.790 123.124 120.400 -0.111 0.000 2.363 204 K HA 0.040 4.354 4.320 -0.009 0.000 0.289 204 K C 0.397 176.958 176.600 -0.066 0.000 1.063 204 K CA -0.238 56.021 56.287 -0.047 0.000 0.967 204 K CB 0.638 33.129 32.500 -0.015 0.000 0.987 204 K HN 0.779 nan 8.250 nan 0.000 0.473 205 G N 2.409 111.181 108.800 -0.046 0.000 2.630 205 G HA2 -0.073 3.882 3.960 -0.009 0.000 0.236 205 G HA3 -0.073 3.882 3.960 -0.009 0.000 0.236 205 G C -0.113 174.766 174.900 -0.034 0.000 1.248 205 G CA -0.548 44.527 45.100 -0.042 0.000 0.844 205 G HN 0.513 nan 8.290 nan 0.000 0.588 206 R N 0.727 121.208 120.500 -0.032 0.000 3.247 206 R HA 0.430 4.764 4.340 -0.009 0.000 0.212 206 R C 0.388 176.679 176.300 -0.015 0.000 1.604 206 R CA 0.215 56.301 56.100 -0.023 0.000 1.279 206 R CB -0.115 30.172 30.300 -0.022 0.000 1.277 206 R HN 0.429 nan 8.270 nan 0.000 0.669 207 S N 0.000 115.693 115.700 -0.012 0.000 2.498 207 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 207 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 207 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517