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 3ir7_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TPHWMYEAWL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.143 176.000 0.239 0.000 1.003 2 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 2 Q CB 0.000 28.830 28.738 0.154 0.000 1.108 3 F N 1.535 121.565 119.950 0.132 0.000 2.084 3 F HA 0.089 4.616 4.527 -0.000 0.000 0.296 3 F C 1.371 177.289 175.800 0.196 0.000 1.111 3 F CA 1.865 59.944 58.000 0.132 0.000 1.224 3 F CB -0.092 38.956 39.000 0.081 0.000 0.991 3 F HN 0.139 nan 8.300 nan 0.000 0.471 4 L N 0.519 121.904 121.223 0.269 0.000 2.265 4 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 4 L C 2.073 179.170 176.870 0.380 0.000 1.117 4 L CA 1.396 56.408 54.840 0.287 0.000 0.782 4 L CB -0.944 41.400 42.059 0.476 0.000 0.914 4 L HN 0.312 nan 8.230 nan 0.000 0.441 5 N N 0.482 119.373 118.700 0.318 0.000 2.135 5 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 5 N C 1.925 177.653 175.510 0.365 0.000 1.027 5 N CA 1.422 54.710 53.050 0.397 0.000 0.849 5 N CB -0.026 38.625 38.487 0.272 0.000 1.002 5 N HN 0.148 nan 8.380 nan 0.000 0.425 6 M N -0.994 118.722 119.600 0.193 0.000 2.254 6 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 6 M C 1.602 177.946 176.300 0.074 0.000 1.066 6 M CA 0.879 56.268 55.300 0.149 0.000 1.123 6 M CB -0.304 32.355 32.600 0.098 0.000 1.388 6 M HN 0.197 nan 8.290 nan 0.000 0.425 7 F N 0.959 120.777 119.950 -0.219 0.000 2.051 7 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 7 F C 1.787 177.425 175.800 -0.269 0.000 1.122 7 F CA 1.624 59.410 58.000 -0.356 0.000 1.201 7 F CB -0.732 37.843 39.000 -0.708 0.000 0.978 7 F HN -0.067 nan 8.300 nan 0.000 0.472 8 F N -1.066 118.555 119.950 -0.549 0.000 2.269 8 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 8 F C 1.380 176.636 175.800 -0.906 0.000 1.082 8 F CA 1.147 58.599 58.000 -0.913 0.000 1.360 8 F CB -0.338 38.045 39.000 -1.028 0.000 1.041 8 F HN -0.042 nan 8.300 nan 0.000 0.512 9 F N -2.066 117.974 119.950 0.150 0.000 2.746 9 F HA 0.177 4.704 4.527 -0.000 0.000 0.320 9 F C 1.042 177.051 175.800 0.348 0.000 1.097 9 F CA -0.230 57.950 58.000 0.301 0.000 1.195 9 F CB 0.101 39.187 39.000 0.142 0.000 1.056 9 F HN -0.177 nan 8.300 nan 0.000 0.562 10 D N -0.606 119.952 120.400 0.264 0.000 2.504 10 D HA 0.272 4.912 4.640 -0.000 0.000 0.276 10 D C 2.088 178.513 176.300 0.208 0.000 1.073 10 D CA 0.668 54.810 54.000 0.237 0.000 0.905 10 D CB 0.654 41.584 40.800 0.216 0.000 1.350 10 D HN 0.151 nan 8.370 nan 0.000 0.496 11 I N -0.118 120.496 120.570 0.073 0.000 2.726 11 I HA -0.099 4.071 4.170 -0.000 0.000 0.243 11 I C 2.185 178.287 176.117 -0.025 0.000 1.082 11 I CA 0.070 61.419 61.300 0.082 0.000 1.447 11 I CB -0.178 37.872 38.000 0.082 0.000 1.250 11 I HN -0.135 nan 8.210 nan 0.000 0.453 12 Y N 3.758 123.747 120.300 -0.517 0.000 2.062 12 Y HA -0.235 4.315 4.550 -0.000 0.000 0.276 12 Y C -0.619 175.128 175.900 -0.255 0.000 1.189 12 Y CA 2.205 59.990 58.100 -0.525 0.000 1.130 12 Y CB -1.909 36.020 38.460 -0.884 0.000 0.959 12 Y HN 0.122 nan 8.280 nan 0.000 0.499 13 P HA -0.242 nan 4.420 nan 0.000 0.218 13 P C 0.949 177.933 177.300 -0.527 0.000 1.146 13 P CA 2.048 64.874 63.100 -0.455 0.000 0.813 13 P CB -0.423 31.009 31.700 -0.447 0.000 0.778 14 Y N -0.888 119.308 120.300 -0.173 0.000 2.490 14 Y HA 0.102 4.652 4.550 -0.000 0.000 0.285 14 Y C 2.632 178.499 175.900 -0.055 0.000 1.117 14 Y CA 0.224 58.261 58.100 -0.104 0.000 1.262 14 Y CB -0.776 37.661 38.460 -0.039 0.000 1.043 14 Y HN -0.140 nan 8.280 nan 0.000 0.553 15 I N -0.760 119.829 120.570 0.031 0.000 2.193 15 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 15 I C 2.517 178.630 176.117 -0.008 0.000 1.084 15 I CA 1.134 62.462 61.300 0.046 0.000 1.365 15 I CB -0.579 37.460 38.000 0.065 0.000 1.064 15 I HN 0.122 nan 8.210 nan 0.000 0.410 16 A N 0.953 123.646 122.820 -0.211 0.000 1.972 16 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 16 A C 2.361 179.957 177.584 0.019 0.000 1.169 16 A CA 1.914 53.855 52.037 -0.161 0.000 0.635 16 A CB -1.279 17.464 19.000 -0.428 0.000 0.810 16 A HN 0.490 nan 8.150 nan 0.000 0.446 17 G N -0.987 107.794 108.800 -0.033 0.000 2.430 17 G HA2 0.145 4.105 3.960 -0.000 0.000 0.216 17 G HA3 0.145 4.105 3.960 -0.000 0.000 0.216 17 G C 1.631 176.679 174.900 0.247 0.000 1.146 17 G CA 1.104 46.253 45.100 0.081 0.000 0.793 17 G HN 0.719 nan 8.290 nan 0.000 0.537 18 A N 0.241 123.183 122.820 0.204 0.000 1.897 18 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 18 A C 2.522 180.233 177.584 0.212 0.000 1.181 18 A CA 1.485 53.650 52.037 0.213 0.000 0.620 18 A CB -0.449 18.661 19.000 0.183 0.000 0.821 18 A HN 0.199 nan 8.150 nan 0.000 0.443 19 V N -0.882 119.161 119.914 0.215 0.000 2.427 19 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 19 V C 2.267 178.491 176.094 0.216 0.000 1.051 19 V CA 1.964 64.404 62.300 0.232 0.000 1.048 19 V CB -0.988 30.998 31.823 0.272 0.000 0.666 19 V HN 0.655 nan 8.190 nan 0.000 0.456 20 F N 0.615 120.642 119.950 0.128 0.000 2.102 20 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 20 F C 1.970 177.889 175.800 0.198 0.000 1.105 20 F CA 1.783 59.867 58.000 0.140 0.000 1.239 20 F CB -0.280 38.819 39.000 0.164 0.000 0.991 20 F HN 0.028 nan 8.300 nan 0.000 0.474 21 L N -0.484 120.760 121.223 0.036 0.000 2.023 21 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 21 L C 2.429 179.345 176.870 0.076 0.000 1.073 21 L CA 1.051 55.878 54.840 -0.021 0.000 0.745 21 L CB -0.746 41.435 42.059 0.204 0.000 0.900 21 L HN 0.194 nan 8.230 nan 0.000 0.435 22 I N 0.416 121.074 120.570 0.147 0.000 2.546 22 I HA -0.095 4.075 4.170 -0.000 0.000 0.255 22 I C 2.188 178.384 176.117 0.132 0.000 1.163 22 I CA 1.124 62.519 61.300 0.159 0.000 1.457 22 I CB -0.443 37.629 38.000 0.120 0.000 1.092 22 I HN 0.100 nan 8.210 nan 0.000 0.434 23 G N -1.072 107.781 108.800 0.090 0.000 2.403 23 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 23 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 23 G C 1.697 176.641 174.900 0.074 0.000 1.154 23 G CA 0.777 45.901 45.100 0.040 0.000 0.784 23 G HN 0.422 nan 8.290 nan 0.000 0.538 24 S N -0.461 115.269 115.700 0.051 0.000 2.355 24 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 24 S C 1.835 176.567 174.600 0.219 0.000 1.031 24 S CA 1.036 59.325 58.200 0.149 0.000 0.993 24 S CB -0.304 62.863 63.200 -0.055 0.000 0.859 24 S HN 0.598 nan 8.310 nan 0.000 0.453 25 W N 2.530 123.773 121.300 -0.096 0.000 2.354 25 W HA -0.018 4.642 4.660 -0.000 0.000 0.315 25 W C 1.727 178.278 176.519 0.053 0.000 1.206 25 W CA 0.904 58.191 57.345 -0.097 0.000 1.290 25 W CB -1.105 28.295 29.460 -0.101 0.000 1.152 25 W HN 0.232 nan 8.180 nan 0.000 0.489 26 L N 0.318 121.689 121.223 0.247 0.000 2.042 26 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 26 L C 2.802 179.883 176.870 0.351 0.000 1.076 26 L CA 2.031 57.008 54.840 0.228 0.000 0.749 26 L CB -0.834 41.326 42.059 0.169 0.000 0.893 26 L HN -0.074 nan 8.230 nan 0.000 0.432 27 R N -1.273 119.441 120.500 0.357 0.000 2.189 27 R HA -0.200 4.140 4.340 -0.000 0.000 0.218 27 R C 2.266 178.819 176.300 0.422 0.000 1.074 27 R CA 0.973 57.316 56.100 0.406 0.000 0.991 27 R CB -0.148 30.402 30.300 0.417 0.000 0.883 27 R HN 0.312 nan 8.270 nan 0.000 0.457 28 Y N 0.691 121.097 120.300 0.177 0.000 2.243 28 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 28 Y C 1.437 177.235 175.900 -0.169 0.000 1.124 28 Y CA 1.696 59.649 58.100 -0.245 0.000 1.159 28 Y CB 0.132 38.250 38.460 -0.569 0.000 1.008 28 Y HN 0.082 nan 8.280 nan 0.000 0.527 29 D N -1.136 119.300 120.400 0.060 0.000 2.183 29 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 29 D C 0.827 176.831 176.300 -0.494 0.000 0.969 29 D CA 1.539 55.394 54.000 -0.242 0.000 0.842 29 D CB -0.143 40.446 40.800 -0.351 0.000 0.957 29 D HN 0.455 nan 8.370 nan 0.000 0.484 30 Y N -1.420 118.912 120.300 0.054 0.000 2.557 30 Y HA 0.453 5.003 4.550 -0.000 0.000 0.247 30 Y C 1.457 177.397 175.900 0.067 0.000 1.164 30 Y CA -0.294 57.833 58.100 0.046 0.000 1.218 30 Y CB 1.289 39.779 38.460 0.050 0.000 1.210 30 Y HN -0.104 nan 8.280 nan 0.000 0.529 31 G N -0.463 108.440 108.800 0.171 0.000 4.921 31 G HA2 0.067 4.027 3.960 -0.000 0.000 0.248 31 G HA3 0.067 4.027 3.960 -0.000 0.000 0.248 31 G C 0.699 175.694 174.900 0.158 0.000 1.026 31 G CA -0.173 45.043 45.100 0.194 0.000 0.825 31 G HN -0.086 nan 8.290 nan 0.000 0.538 32 Q N -0.107 119.704 119.800 0.017 0.000 2.135 32 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 32 Q C 1.599 177.666 176.000 0.111 0.000 0.981 32 Q CA 1.188 56.953 55.803 -0.063 0.000 0.856 32 Q CB -0.127 28.507 28.738 -0.172 0.000 0.902 32 Q HN 0.767 nan 8.270 nan 0.000 0.425 33 Y N 1.126 121.439 120.300 0.023 0.000 2.497 33 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 33 Y C 2.105 178.047 175.900 0.070 0.000 1.137 33 Y CA 1.552 59.674 58.100 0.037 0.000 1.285 33 Y CB 0.317 38.792 38.460 0.025 0.000 0.991 33 Y HN 0.222 nan 8.280 nan 0.000 0.556 34 T N -3.496 111.115 114.554 0.094 0.000 3.086 34 T HA -0.083 4.267 4.350 -0.000 0.000 0.250 34 T C 0.512 175.251 174.700 0.064 0.000 1.074 34 T CA -0.386 61.730 62.100 0.026 0.000 0.988 34 T CB -0.429 68.498 68.868 0.097 0.000 0.988 34 T HN 0.390 nan 8.240 nan 0.000 0.530 35 W N 5.288 126.548 121.300 -0.067 0.000 1.864 35 W HA 0.365 5.025 4.660 0.000 0.000 0.425 35 W C -0.342 176.150 176.519 -0.046 0.000 0.791 35 W CA -0.792 56.533 57.345 -0.033 0.000 1.650 35 W CB -0.052 29.385 29.460 -0.038 0.000 1.791 35 W HN 0.274 nan 8.180 nan 0.000 0.266 36 R N 1.988 122.478 120.500 -0.016 0.000 2.836 36 R HA 0.631 4.971 4.340 -0.000 0.000 0.269 36 R C -0.016 176.214 176.300 -0.117 0.000 1.010 36 R CA -0.239 55.841 56.100 -0.032 0.000 0.930 36 R CB 0.587 30.834 30.300 -0.089 0.000 1.218 36 R HN 0.087 nan 8.270 nan 0.000 0.473 37 A N 0.765 123.520 122.820 -0.107 0.000 2.119 37 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 37 A C 1.056 178.488 177.584 -0.254 0.000 1.152 37 A CA 1.041 52.939 52.037 -0.232 0.000 0.708 37 A CB -0.727 18.175 19.000 -0.163 0.000 0.805 37 A HN 1.721 nan 8.150 nan 0.000 0.460 38 A N -0.329 122.386 122.820 -0.175 0.000 2.667 38 A HA -0.102 4.218 4.320 -0.000 0.000 0.298 38 A C 0.699 178.198 177.584 -0.141 0.000 1.483 38 A CA 0.844 52.788 52.037 -0.155 0.000 0.738 38 A CB -2.478 16.422 19.000 -0.167 0.000 1.067 38 A HN 1.608 nan 8.150 nan 0.000 0.451 39 S N -0.064 115.565 115.700 -0.119 0.000 2.560 39 S HA 0.437 4.907 4.470 -0.000 0.000 0.284 39 S C 1.360 175.911 174.600 -0.081 0.000 1.327 39 S CA 0.646 58.788 58.200 -0.097 0.000 1.055 39 S CB 0.459 63.613 63.200 -0.077 0.000 0.868 39 S HN 1.917 nan 8.310 nan 0.000 0.506 40 S N 3.128 118.785 115.700 -0.072 0.000 2.666 40 S HA 0.167 4.637 4.470 -0.000 0.000 0.239 40 S C 1.346 175.920 174.600 -0.044 0.000 1.031 40 S CA -0.184 57.980 58.200 -0.060 0.000 1.015 40 S CB -0.122 63.038 63.200 -0.067 0.000 0.981 40 S HN 0.800 nan 8.310 nan 0.000 0.547 41 Q N 1.373 121.148 119.800 -0.041 0.000 2.077 41 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 41 Q C 2.083 178.069 176.000 -0.023 0.000 0.989 41 Q CA 2.034 57.820 55.803 -0.028 0.000 0.853 41 Q CB -0.318 28.405 28.738 -0.026 0.000 0.907 41 Q HN 0.755 nan 8.270 nan 0.000 0.418 42 M N 0.162 119.748 119.600 -0.024 0.000 2.106 42 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 42 M C 1.776 178.066 176.300 -0.016 0.000 1.068 42 M CA 1.537 56.826 55.300 -0.019 0.000 1.100 42 M CB -0.075 32.513 32.600 -0.020 0.000 1.351 42 M HN 0.293 nan 8.290 nan 0.000 0.404 43 L N -0.638 120.573 121.223 -0.020 0.000 2.265 43 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 43 L C 0.372 177.234 176.870 -0.013 0.000 1.117 43 L CA 0.620 55.450 54.840 -0.017 0.000 0.782 43 L CB -0.352 41.693 42.059 -0.022 0.000 0.914 43 L HN 0.362 nan 8.230 nan 0.000 0.441 44 D N -1.155 119.237 120.400 -0.013 0.000 2.362 44 D HA 0.092 4.732 4.640 -0.000 0.000 0.232 44 D C 0.653 176.949 176.300 -0.007 0.000 1.329 44 D CA -0.242 53.753 54.000 -0.008 0.000 0.944 44 D CB 0.733 41.529 40.800 -0.006 0.000 1.471 44 D HN -0.119 nan 8.370 nan 0.000 0.533 45 R N 0.944 121.441 120.500 -0.004 0.000 2.148 45 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 45 R C 0.890 177.192 176.300 0.003 0.000 1.103 45 R CA 0.317 56.416 56.100 -0.002 0.000 0.983 45 R CB 0.205 30.504 30.300 -0.001 0.000 0.874 45 R HN 0.061 nan 8.270 nan 0.000 0.451 46 K N 0.963 121.366 120.400 0.004 0.000 2.405 46 K HA -0.107 4.213 4.320 -0.000 0.000 0.273 46 K C 0.752 177.358 176.600 0.011 0.000 1.116 46 K CA 1.227 57.519 56.287 0.008 0.000 1.155 46 K CB 0.222 32.728 32.500 0.009 0.000 0.858 46 K HN 0.524 nan 8.250 nan 0.000 0.477 47 G N 4.127 112.935 108.800 0.014 0.000 2.212 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 47 G C 1.040 175.952 174.900 0.020 0.000 0.978 47 G CA 0.394 45.505 45.100 0.018 0.000 0.632 47 G HN 0.529 nan 8.290 nan 0.000 0.537 48 M N 0.438 120.048 119.600 0.016 0.000 2.159 48 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 48 M C 2.155 178.475 176.300 0.033 0.000 1.063 48 M CA 2.070 57.381 55.300 0.018 0.000 1.110 48 M CB -1.159 31.445 32.600 0.007 0.000 1.374 48 M HN 0.458 nan 8.290 nan 0.000 0.411 49 N N 0.897 119.614 118.700 0.029 0.000 2.043 49 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 49 N C 1.633 177.172 175.510 0.048 0.000 1.037 49 N CA 1.295 54.365 53.050 0.035 0.000 0.851 49 N CB -0.417 38.085 38.487 0.026 0.000 1.027 49 N HN 0.232 nan 8.380 nan 0.000 0.422 50 L N 0.417 121.666 121.223 0.044 0.000 1.988 50 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 50 L C 2.135 179.046 176.870 0.069 0.000 1.071 50 L CA 2.128 56.998 54.840 0.051 0.000 0.744 50 L CB -1.647 40.437 42.059 0.040 0.000 0.893 50 L HN 0.281 nan 8.230 nan 0.000 0.433 51 A N -0.796 122.062 122.820 0.064 0.000 1.865 51 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 51 A C 2.549 180.209 177.584 0.127 0.000 1.191 51 A CA 2.342 54.425 52.037 0.077 0.000 0.623 51 A CB -1.118 17.907 19.000 0.042 0.000 0.826 51 A HN 0.564 nan 8.150 nan 0.000 0.444 52 S N -0.424 115.354 115.700 0.129 0.000 2.368 52 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 52 S C 1.855 176.642 174.600 0.313 0.000 1.030 52 S CA 1.807 60.148 58.200 0.236 0.000 0.999 52 S CB -0.605 62.703 63.200 0.180 0.000 0.844 52 S HN 0.728 nan 8.310 nan 0.000 0.459 53 N N 0.553 119.365 118.700 0.187 0.000 2.142 53 N HA 0.066 4.806 4.740 -0.000 0.000 0.186 53 N C 1.764 177.362 175.510 0.147 0.000 1.023 53 N CA 1.221 54.365 53.050 0.157 0.000 0.852 53 N CB -0.198 38.345 38.487 0.094 0.000 0.998 53 N HN 0.292 nan 8.380 nan 0.000 0.424 54 L N -0.289 121.014 121.223 0.132 0.000 1.989 54 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 54 L C 2.083 179.015 176.870 0.104 0.000 1.071 54 L CA 1.308 56.211 54.840 0.104 0.000 0.749 54 L CB -0.425 41.694 42.059 0.099 0.000 0.890 54 L HN 0.235 nan 8.230 nan 0.000 0.431 55 F N 0.147 120.099 119.950 0.003 0.000 2.075 55 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 55 F C 2.500 178.231 175.800 -0.115 0.000 1.113 55 F CA 1.948 59.903 58.000 -0.074 0.000 1.218 55 F CB -0.265 38.656 39.000 -0.132 0.000 0.984 55 F HN 0.065 nan 8.300 nan 0.000 0.472 56 H N -0.116 118.989 119.070 0.059 0.000 2.389 56 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 56 H C 2.293 177.560 175.328 -0.100 0.000 1.081 56 H CA 2.198 58.214 56.048 -0.052 0.000 1.345 56 H CB -0.224 29.591 29.762 0.088 0.000 1.393 56 H HN 0.291 nan 8.280 nan 0.000 0.520 57 I N -0.272 120.336 120.570 0.063 0.000 2.315 57 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 57 I C 2.628 178.728 176.117 -0.029 0.000 1.117 57 I CA 1.134 62.451 61.300 0.028 0.000 1.404 57 I CB -0.385 37.642 38.000 0.046 0.000 1.071 57 I HN 0.365 nan 8.210 nan 0.000 0.419 58 G N 1.102 109.854 108.800 -0.080 0.000 2.414 58 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 58 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 58 G C 1.646 176.442 174.900 -0.173 0.000 1.188 58 G CA 0.481 45.517 45.100 -0.105 0.000 0.783 58 G HN 0.270 nan 8.290 nan 0.000 0.537 59 I N 0.690 121.048 120.570 -0.354 0.000 2.315 59 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 59 I C 2.486 178.491 176.117 -0.186 0.000 1.125 59 I CA 1.028 62.094 61.300 -0.391 0.000 1.392 59 I CB -0.022 37.532 38.000 -0.743 0.000 1.065 59 I HN 0.131 nan 8.210 nan 0.000 0.424 60 L N -0.543 120.609 121.223 -0.120 0.000 2.240 60 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 60 L C 2.461 179.372 176.870 0.068 0.000 1.106 60 L CA 0.938 55.771 54.840 -0.012 0.000 0.793 60 L CB -1.124 40.930 42.059 -0.009 0.000 0.927 60 L HN 0.374 nan 8.230 nan 0.000 0.446 61 G N 0.648 109.463 108.800 0.025 0.000 2.433 61 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 61 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 61 G C 1.556 176.494 174.900 0.062 0.000 1.186 61 G CA 0.637 45.770 45.100 0.056 0.000 0.779 61 G HN 0.233 nan 8.290 nan 0.000 0.543 62 I N -0.116 120.454 120.570 -0.000 0.000 2.151 62 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 62 I C 2.470 178.537 176.117 -0.083 0.000 1.080 62 I CA 1.478 62.739 61.300 -0.064 0.000 1.339 62 I CB -0.344 37.532 38.000 -0.206 0.000 1.039 62 I HN 0.203 nan 8.210 nan 0.000 0.409 63 F N 1.316 121.162 119.950 -0.174 0.000 2.126 63 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 63 F C 2.319 178.111 175.800 -0.014 0.000 1.096 63 F CA 1.683 59.606 58.000 -0.129 0.000 1.255 63 F CB -0.292 38.608 39.000 -0.167 0.000 0.997 63 F HN -0.224 nan 8.300 nan 0.000 0.479 64 V N 0.461 120.416 119.914 0.069 0.000 2.307 64 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 64 V C 2.765 178.929 176.094 0.117 0.000 1.045 64 V CA 1.884 64.236 62.300 0.086 0.000 1.024 64 V CB -1.671 30.312 31.823 0.266 0.000 0.651 64 V HN 0.543 nan 8.190 nan 0.000 0.449 65 G N -0.945 107.943 108.800 0.147 0.000 2.480 65 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 65 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 65 G C 1.356 176.350 174.900 0.156 0.000 1.200 65 G CA 1.227 46.436 45.100 0.182 0.000 0.782 65 G HN 0.563 nan 8.290 nan 0.000 0.554 66 H N -0.624 118.410 119.070 -0.060 0.000 2.353 66 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 66 H C 2.053 177.276 175.328 -0.176 0.000 1.103 66 H CA 1.267 57.262 56.048 -0.088 0.000 1.293 66 H CB -0.639 29.083 29.762 -0.067 0.000 1.372 66 H HN 0.407 nan 8.280 nan 0.000 0.501 67 F N -0.080 119.619 119.950 -0.419 0.000 2.026 67 F HA -0.263 4.264 4.527 -0.000 0.000 0.296 67 F C 1.808 177.313 175.800 -0.492 0.000 1.133 67 F CA 1.315 58.925 58.000 -0.649 0.000 1.188 67 F CB -0.283 38.041 39.000 -1.127 0.000 0.968 67 F HN 0.038 nan 8.300 nan 0.000 0.476 68 F N 0.615 120.423 119.950 -0.236 0.000 2.407 68 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 68 F C 2.463 178.102 175.800 -0.269 0.000 1.097 68 F CA 0.915 58.726 58.000 -0.315 0.000 1.422 68 F CB -1.455 37.460 39.000 -0.142 0.000 1.067 68 F HN 0.051 nan 8.300 nan 0.000 0.539 69 G N -0.226 108.545 108.800 -0.049 0.000 2.404 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 69 G C 1.596 176.388 174.900 -0.179 0.000 1.189 69 G CA 0.669 45.712 45.100 -0.094 0.000 0.789 69 G HN 0.275 nan 8.290 nan 0.000 0.533 70 M N -0.290 119.187 119.600 -0.205 0.000 2.516 70 M HA 0.361 4.841 4.480 -0.000 0.000 0.259 70 M C 2.005 178.141 176.300 -0.273 0.000 1.146 70 M CA 0.389 55.559 55.300 -0.217 0.000 1.122 70 M CB 0.270 32.772 32.600 -0.164 0.000 1.341 70 M HN 0.048 nan 8.290 nan 0.000 0.478 71 L N -0.613 120.397 121.223 -0.354 0.000 2.529 71 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 71 L C 0.330 176.968 176.870 -0.386 0.000 1.113 71 L CA 0.247 54.850 54.840 -0.395 0.000 0.861 71 L CB -0.152 41.579 42.059 -0.546 0.000 1.012 71 L HN 0.067 nan 8.230 nan 0.000 0.461 72 T N 3.169 117.498 114.554 -0.375 0.000 2.749 72 T HA 0.232 4.582 4.350 -0.000 0.000 0.295 72 T C -2.048 172.387 174.700 -0.442 0.000 0.936 72 T CA -1.061 60.829 62.100 -0.349 0.000 1.060 72 T CB 1.276 69.992 68.868 -0.253 0.000 0.904 72 T HN 0.023 nan 8.240 nan 0.000 0.500 73 P HA 0.108 nan 4.420 nan 0.000 0.272 73 P C 0.143 177.033 177.300 -0.683 0.000 1.254 73 P CA -0.113 62.647 63.100 -0.566 0.000 0.795 73 P CB 0.894 32.210 31.700 -0.640 0.000 1.022 74 H N -0.720 118.126 119.070 -0.373 0.000 2.344 74 H HA -0.015 4.541 4.556 -0.000 0.000 0.307 74 H C 1.824 177.034 175.328 -0.196 0.000 1.057 74 H CA 1.425 57.344 56.048 -0.215 0.000 1.373 74 H CB -1.121 28.602 29.762 -0.066 0.000 1.421 74 H HN 0.586 nan 8.280 nan 0.000 0.532 75 W N 0.941 122.320 121.300 0.132 0.000 2.504 75 W HA -0.114 4.546 4.660 -0.000 0.000 0.257 75 W C 0.212 176.758 176.519 0.045 0.000 1.225 75 W CA 0.171 57.559 57.345 0.071 0.000 1.205 75 W CB -0.821 28.669 29.460 0.050 0.000 1.137 75 W HN 0.147 nan 8.180 nan 0.000 0.612 76 M N 1.448 120.734 119.600 -0.523 0.000 2.974 76 M HA 0.210 4.690 4.480 -0.000 0.000 0.301 76 M C 0.671 176.865 176.300 -0.175 0.000 1.409 76 M CA 0.721 55.742 55.300 -0.465 0.000 1.515 76 M CB -1.134 30.963 32.600 -0.838 0.000 1.163 76 M HN 0.292 nan 8.290 nan 0.000 0.520 77 Y N -0.831 119.471 120.300 0.003 0.000 3.892 77 Y HA -0.255 4.295 4.550 -0.000 0.000 0.231 77 Y C 0.650 176.618 175.900 0.113 0.000 1.266 77 Y CA 1.221 59.368 58.100 0.077 0.000 1.856 77 Y CB -3.090 35.366 38.460 -0.006 0.000 1.578 77 Y HN 0.853 nan 8.280 nan 0.000 0.669 78 E N -0.193 120.068 120.200 0.101 0.000 2.401 78 E HA 0.182 4.532 4.350 -0.000 0.000 0.199 78 E C 2.272 178.930 176.600 0.096 0.000 1.023 78 E CA 2.135 58.588 56.400 0.089 0.000 0.859 78 E CB -0.525 29.242 29.700 0.113 0.000 0.780 78 E HN 2.389 nan 8.360 nan 0.000 0.523 79 A N -0.951 121.958 122.820 0.148 0.000 1.956 79 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 79 A C 1.876 179.453 177.584 -0.010 0.000 1.188 79 A CA 0.941 53.018 52.037 0.066 0.000 0.675 79 A CB -0.367 18.685 19.000 0.087 0.000 0.845 79 A HN 0.597 nan 8.150 nan 0.000 0.455 80 W N -0.034 121.258 121.300 -0.015 0.000 2.942 80 W HA 0.365 5.025 4.660 -0.000 0.000 0.263 80 W C 0.274 176.773 176.519 -0.034 0.000 1.296 80 W CA 0.217 57.547 57.345 -0.024 0.000 1.504 80 W CB 0.091 29.534 29.460 -0.028 0.000 1.096 80 W HN 0.194 nan 8.180 nan 0.000 0.639 81 L N -1.693 119.623 121.223 0.155 0.000 2.472 81 L HA 0.481 4.821 4.340 -0.000 0.000 0.256 81 L C -2.764 174.123 176.870 0.028 0.000 1.560 81 L CA -1.800 53.079 54.840 0.065 0.000 0.805 81 L CB 0.248 42.327 42.059 0.033 0.000 1.017 81 L HN -0.402 nan 8.230 nan 0.000 0.519 82 P HA 0.091 nan 4.420 nan 0.000 0.272 82 P C 1.295 178.605 177.300 0.015 0.000 1.223 82 P CA -0.352 62.762 63.100 0.023 0.000 0.784 82 P CB 2.004 33.713 31.700 0.015 0.000 0.923 83 I N 2.413 122.998 120.570 0.026 0.000 2.161 83 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 83 I C 2.164 178.288 176.117 0.013 0.000 1.048 83 I CA 2.357 63.668 61.300 0.018 0.000 1.314 83 I CB -0.816 37.210 38.000 0.043 0.000 1.014 83 I HN 0.595 nan 8.210 nan 0.000 0.418 84 E N -0.886 119.326 120.200 0.020 0.000 2.268 84 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 84 E C 1.910 178.528 176.600 0.030 0.000 0.995 84 E CA 1.439 57.855 56.400 0.027 0.000 0.836 84 E CB -0.595 29.120 29.700 0.026 0.000 0.763 84 E HN 0.432 nan 8.360 nan 0.000 0.491 85 V N 1.484 121.411 119.914 0.020 0.000 2.379 85 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 85 V C 2.230 178.342 176.094 0.030 0.000 1.044 85 V CA 1.909 64.222 62.300 0.021 0.000 1.036 85 V CB -0.435 31.396 31.823 0.014 0.000 0.664 85 V HN 0.212 nan 8.190 nan 0.000 0.453 86 K N 0.036 120.447 120.400 0.017 0.000 2.057 86 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 86 K C 2.279 178.899 176.600 0.034 0.000 1.049 86 K CA 1.869 58.164 56.287 0.013 0.000 0.931 86 K CB -0.201 32.288 32.500 -0.020 0.000 0.714 86 K HN 0.496 nan 8.250 nan 0.000 0.440 87 Q N 1.234 121.056 119.800 0.036 0.000 2.050 87 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 87 Q C 1.762 177.825 176.000 0.105 0.000 0.980 87 Q CA 1.470 57.305 55.803 0.054 0.000 0.840 87 Q CB 0.212 28.980 28.738 0.049 0.000 0.898 87 Q HN 0.064 nan 8.270 nan 0.000 0.424 88 K N 0.139 120.613 120.400 0.123 0.000 2.044 88 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 88 K C 2.076 178.835 176.600 0.266 0.000 1.049 88 K CA 1.782 58.194 56.287 0.209 0.000 0.927 88 K CB -0.370 32.197 32.500 0.111 0.000 0.713 88 K HN 0.402 nan 8.250 nan 0.000 0.443 89 M N 0.349 120.040 119.600 0.152 0.000 2.067 89 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 89 M C 2.463 178.855 176.300 0.154 0.000 1.069 89 M CA 1.787 57.172 55.300 0.142 0.000 1.117 89 M CB -0.497 32.152 32.600 0.083 0.000 1.334 89 M HN 0.159 nan 8.290 nan 0.000 0.407 90 A N 0.126 123.014 122.820 0.113 0.000 1.978 90 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 90 A C 2.125 179.756 177.584 0.078 0.000 1.170 90 A CA 1.756 53.849 52.037 0.093 0.000 0.636 90 A CB -0.676 18.358 19.000 0.056 0.000 0.810 90 A HN 0.501 nan 8.150 nan 0.000 0.448 91 M N -2.403 117.244 119.600 0.078 0.000 2.156 91 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 91 M C 1.797 177.981 176.300 -0.193 0.000 1.067 91 M CA 1.380 56.642 55.300 -0.063 0.000 1.131 91 M CB -0.244 32.292 32.600 -0.105 0.000 1.368 91 M HN 0.466 nan 8.290 nan 0.000 0.416 92 F N -0.265 119.704 119.950 0.033 0.000 2.243 92 F HA 0.190 4.717 4.527 -0.000 0.000 0.287 92 F C 2.615 178.434 175.800 0.032 0.000 1.067 92 F CA 0.912 58.929 58.000 0.028 0.000 1.304 92 F CB -0.978 38.036 39.000 0.023 0.000 1.087 92 F HN 0.009 nan 8.300 nan 0.000 0.513 93 A N 0.448 123.402 122.820 0.223 0.000 1.845 93 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 93 A C 2.489 180.134 177.584 0.100 0.000 1.195 93 A CA 1.914 54.035 52.037 0.140 0.000 0.616 93 A CB -1.622 17.451 19.000 0.122 0.000 0.832 93 A HN 0.392 nan 8.150 nan 0.000 0.443 94 G N -0.868 107.991 108.800 0.098 0.000 2.408 94 G HA2 0.069 4.029 3.960 -0.000 0.000 0.217 94 G HA3 0.069 4.029 3.960 -0.000 0.000 0.217 94 G C 1.484 176.413 174.900 0.049 0.000 1.150 94 G CA 1.257 46.408 45.100 0.085 0.000 0.776 94 G HN 0.732 nan 8.290 nan 0.000 0.542 95 G N 1.043 109.853 108.800 0.017 0.000 2.422 95 G HA2 0.067 4.027 3.960 -0.000 0.000 0.218 95 G HA3 0.067 4.027 3.960 -0.000 0.000 0.218 95 G C 2.018 176.915 174.900 -0.006 0.000 1.146 95 G CA 1.459 46.544 45.100 -0.025 0.000 0.769 95 G HN 0.605 nan 8.290 nan 0.000 0.547 96 A N 0.640 123.472 122.820 0.019 0.000 1.898 96 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 96 A C 2.698 180.296 177.584 0.024 0.000 1.181 96 A CA 2.164 54.220 52.037 0.031 0.000 0.620 96 A CB -0.619 18.416 19.000 0.059 0.000 0.819 96 A HN 0.299 nan 8.150 nan 0.000 0.442 97 S N -0.416 115.299 115.700 0.026 0.000 2.348 97 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 97 S C 2.113 176.705 174.600 -0.012 0.000 1.033 97 S CA 1.246 59.451 58.200 0.008 0.000 1.010 97 S CB -0.770 62.437 63.200 0.012 0.000 0.891 97 S HN 0.775 nan 8.310 nan 0.000 0.442 98 G N 0.944 109.741 108.800 -0.006 0.000 2.485 98 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.221 98 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.221 98 G C 1.382 176.281 174.900 -0.002 0.000 1.115 98 G CA 1.118 46.212 45.100 -0.010 0.000 0.751 98 G HN 0.436 nan 8.290 nan 0.000 0.567 99 V N 0.289 120.205 119.914 0.003 0.000 2.379 99 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 99 V C 2.788 178.894 176.094 0.019 0.000 1.044 99 V CA 1.042 63.349 62.300 0.011 0.000 1.036 99 V CB -0.322 31.507 31.823 0.011 0.000 0.664 99 V HN 0.230 nan 8.190 nan 0.000 0.453 100 L N -0.285 120.946 121.223 0.014 0.000 2.046 100 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 100 L C 2.604 179.486 176.870 0.020 0.000 1.077 100 L CA 2.100 56.952 54.840 0.020 0.000 0.747 100 L CB -1.270 40.797 42.059 0.014 0.000 0.896 100 L HN 0.516 nan 8.230 nan 0.000 0.432 101 C N -0.726 118.560 119.300 -0.023 0.000 2.413 101 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 101 C C 2.829 177.866 174.990 0.078 0.000 1.236 101 C CA 0.900 59.879 59.018 -0.064 0.000 1.735 101 C CB -0.951 26.688 27.740 -0.168 0.000 2.031 101 C HN 0.541 nan 8.230 nan 0.000 0.474 102 L N 1.009 122.269 121.223 0.062 0.000 2.083 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 102 L C 2.188 179.113 176.870 0.092 0.000 1.083 102 L CA 1.931 56.823 54.840 0.086 0.000 0.752 102 L CB -0.772 41.318 42.059 0.053 0.000 0.899 102 L HN 0.427 nan 8.230 nan 0.000 0.433 103 I N -0.943 119.673 120.570 0.076 0.000 2.202 103 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 103 I C 2.466 178.636 176.117 0.089 0.000 1.091 103 I CA 1.197 62.538 61.300 0.069 0.000 1.368 103 I CB -1.130 36.903 38.000 0.054 0.000 1.058 103 I HN 0.393 nan 8.210 nan 0.000 0.410 104 G N 0.690 109.568 108.800 0.131 0.000 2.459 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 104 G C 1.728 176.712 174.900 0.140 0.000 1.183 104 G CA 0.886 46.089 45.100 0.171 0.000 0.776 104 G HN 0.483 nan 8.290 nan 0.000 0.552 105 G N 0.279 109.233 108.800 0.257 0.000 2.446 105 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 105 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 105 G C 1.806 176.697 174.900 -0.016 0.000 1.168 105 G CA 1.310 46.437 45.100 0.045 0.000 0.771 105 G HN 0.340 nan 8.290 nan 0.000 0.551 106 V N 0.780 120.720 119.914 0.043 0.000 2.343 106 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 106 V C 2.929 179.037 176.094 0.022 0.000 1.051 106 V CA 1.534 63.853 62.300 0.031 0.000 1.036 106 V CB -0.368 31.482 31.823 0.045 0.000 0.654 106 V HN 0.353 nan 8.190 nan 0.000 0.451 107 L N -0.982 120.256 121.223 0.025 0.000 2.056 107 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 107 L C 2.378 179.246 176.870 -0.004 0.000 1.078 107 L CA 1.422 56.276 54.840 0.023 0.000 0.749 107 L CB -0.448 41.630 42.059 0.031 0.000 0.901 107 L HN 0.299 nan 8.230 nan 0.000 0.433 108 L N -0.858 120.334 121.223 -0.052 0.000 2.046 108 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 108 L C 2.510 179.319 176.870 -0.102 0.000 1.077 108 L CA 0.850 55.625 54.840 -0.108 0.000 0.747 108 L CB -0.412 41.502 42.059 -0.242 0.000 0.896 108 L HN 0.249 nan 8.230 nan 0.000 0.432 109 L N 0.265 121.433 121.223 -0.091 0.000 2.093 109 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 109 L C 2.589 179.434 176.870 -0.042 0.000 1.085 109 L CA 1.686 56.477 54.840 -0.082 0.000 0.755 109 L CB -0.599 41.423 42.059 -0.061 0.000 0.904 109 L HN 0.170 nan 8.230 nan 0.000 0.435 110 K N -0.356 120.069 120.400 0.042 0.000 2.057 110 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 110 K C 2.393 179.091 176.600 0.163 0.000 1.049 110 K CA 1.708 58.106 56.287 0.186 0.000 0.931 110 K CB -0.212 32.386 32.500 0.165 0.000 0.714 110 K HN 0.342 nan 8.250 nan 0.000 0.440 111 R N 0.781 121.314 120.500 0.056 0.000 2.066 111 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 111 R C 2.548 178.830 176.300 -0.031 0.000 1.131 111 R CA 1.517 57.634 56.100 0.029 0.000 0.955 111 R CB -0.245 30.055 30.300 0.000 0.000 0.851 111 R HN 0.162 nan 8.270 nan 0.000 0.432 112 R N 0.325 120.775 120.500 -0.082 0.000 2.105 112 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 112 R C 2.027 178.216 176.300 -0.186 0.000 1.135 112 R CA 1.576 57.602 56.100 -0.122 0.000 0.967 112 R CB -0.152 30.067 30.300 -0.135 0.000 0.861 112 R HN 0.318 nan 8.270 nan 0.000 0.442 113 L N -1.119 119.922 121.223 -0.304 0.000 2.307 113 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 113 L C 1.034 177.458 176.870 -0.743 0.000 1.099 113 L CA 0.476 54.960 54.840 -0.594 0.000 0.816 113 L CB 0.117 41.634 42.059 -0.902 0.000 0.952 113 L HN 0.162 nan 8.230 nan 0.000 0.455 114 F N -1.853 118.084 119.950 -0.023 0.000 2.728 114 F HA 0.196 4.723 4.527 -0.000 0.000 0.314 114 F C 1.344 177.134 175.800 -0.017 0.000 1.094 114 F CA -0.401 57.588 58.000 -0.018 0.000 1.217 114 F CB 0.180 39.171 39.000 -0.015 0.000 1.056 114 F HN -0.246 nan 8.300 nan 0.000 0.577 115 S N 3.849 119.605 115.700 0.093 0.000 2.416 115 S HA 0.161 4.631 4.470 -0.000 0.000 0.302 115 S C -1.122 173.492 174.600 0.024 0.000 1.120 115 S CA -1.622 56.611 58.200 0.056 0.000 1.067 115 S CB 0.429 63.645 63.200 0.026 0.000 1.057 115 S HN -0.092 nan 8.310 nan 0.000 0.518 116 P HA -0.264 nan 4.420 nan 0.000 0.222 116 P C 1.126 178.425 177.300 -0.002 0.000 1.159 116 P CA 1.621 64.731 63.100 0.016 0.000 0.920 116 P CB 0.067 31.780 31.700 0.021 0.000 0.793 117 R N -0.699 119.799 120.500 -0.003 0.000 2.096 117 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 117 R C 2.435 178.722 176.300 -0.023 0.000 1.127 117 R CA 1.116 57.209 56.100 -0.012 0.000 0.968 117 R CB -0.779 29.515 30.300 -0.009 0.000 0.861 117 R HN 0.150 nan 8.270 nan 0.000 0.440 118 V N 0.539 120.437 119.914 -0.027 0.000 2.407 118 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 118 V C 2.263 178.323 176.094 -0.056 0.000 1.041 118 V CA 1.526 63.800 62.300 -0.044 0.000 1.040 118 V CB -0.386 31.408 31.823 -0.047 0.000 0.671 118 V HN 0.166 nan 8.190 nan 0.000 0.455 119 R N 1.508 121.973 120.500 -0.058 0.000 2.092 119 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 119 R C 2.054 178.320 176.300 -0.056 0.000 1.119 119 R CA 1.843 57.898 56.100 -0.075 0.000 0.970 119 R CB -0.925 29.323 30.300 -0.086 0.000 0.864 119 R HN 0.424 nan 8.270 nan 0.000 0.440 120 A N -0.849 121.948 122.820 -0.039 0.000 2.067 120 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 120 A C 1.719 179.285 177.584 -0.031 0.000 1.158 120 A CA 1.670 53.690 52.037 -0.029 0.000 0.661 120 A CB -0.556 18.433 19.000 -0.019 0.000 0.801 120 A HN 0.552 nan 8.150 nan 0.000 0.452 121 T N -4.544 109.988 114.554 -0.036 0.000 3.129 121 T HA 0.258 4.608 4.350 -0.000 0.000 0.267 121 T C 0.542 175.214 174.700 -0.047 0.000 1.018 121 T CA 0.479 62.557 62.100 -0.037 0.000 0.903 121 T CB -0.252 68.596 68.868 -0.034 0.000 1.067 121 T HN 0.151 nan 8.240 nan 0.000 0.549 122 T N 2.970 117.491 114.554 -0.055 0.000 2.874 122 T HA 0.530 4.880 4.350 -0.000 0.000 0.281 122 T C 0.251 174.917 174.700 -0.056 0.000 0.994 122 T CA -0.093 61.968 62.100 -0.065 0.000 1.015 122 T CB 1.040 69.860 68.868 -0.079 0.000 1.028 122 T HN 0.597 nan 8.240 nan 0.000 0.523 123 T N 0.100 114.619 114.554 -0.058 0.000 2.950 123 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 123 T C 1.583 176.254 174.700 -0.048 0.000 1.035 123 T CA -0.270 61.802 62.100 -0.046 0.000 1.028 123 T CB 1.238 70.081 68.868 -0.041 0.000 1.109 123 T HN 0.572 nan 8.240 nan 0.000 0.514 124 G N 0.454 109.233 108.800 -0.036 0.000 2.446 124 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 124 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 124 G C 1.764 176.645 174.900 -0.032 0.000 1.168 124 G CA 0.831 45.911 45.100 -0.034 0.000 0.771 124 G HN 1.152 nan 8.290 nan 0.000 0.551 125 A N 1.207 124.014 122.820 -0.023 0.000 1.948 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 125 A C 2.054 179.612 177.584 -0.042 0.000 1.177 125 A CA 2.215 54.241 52.037 -0.017 0.000 0.636 125 A CB -0.443 18.555 19.000 -0.005 0.000 0.815 125 A HN 0.347 nan 8.150 nan 0.000 0.449 126 D N -0.281 120.081 120.400 -0.063 0.000 2.178 126 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 126 D C 1.844 178.089 176.300 -0.091 0.000 0.974 126 D CA 1.046 54.992 54.000 -0.089 0.000 0.841 126 D CB -0.213 40.527 40.800 -0.101 0.000 0.953 126 D HN 0.569 nan 8.370 nan 0.000 0.478 127 I N 0.312 120.835 120.570 -0.078 0.000 2.400 127 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 127 I C 2.303 178.384 176.117 -0.060 0.000 1.109 127 I CA 0.241 61.492 61.300 -0.082 0.000 1.425 127 I CB 0.014 37.964 38.000 -0.083 0.000 1.094 127 I HN -0.036 nan 8.210 nan 0.000 0.425 128 L N 0.840 122.040 121.223 -0.039 0.000 2.017 128 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 128 L C 2.246 179.109 176.870 -0.012 0.000 1.073 128 L CA 1.869 56.700 54.840 -0.016 0.000 0.745 128 L CB -0.486 41.575 42.059 0.004 0.000 0.894 128 L HN 0.085 nan 8.230 nan 0.000 0.432 129 I N -1.077 119.479 120.570 -0.022 0.000 2.315 129 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 129 I C 2.174 178.270 176.117 -0.035 0.000 1.117 129 I CA 1.143 62.430 61.300 -0.021 0.000 1.404 129 I CB -0.341 37.634 38.000 -0.041 0.000 1.071 129 I HN 0.370 nan 8.210 nan 0.000 0.419 130 L N -0.783 120.397 121.223 -0.072 0.000 2.156 130 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 130 L C 2.426 179.259 176.870 -0.062 0.000 1.095 130 L CA 1.642 56.418 54.840 -0.107 0.000 0.770 130 L CB -0.591 41.367 42.059 -0.167 0.000 0.914 130 L HN 0.115 nan 8.230 nan 0.000 0.439 131 S N -0.449 115.225 115.700 -0.043 0.000 2.371 131 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 131 S C 1.868 176.471 174.600 0.005 0.000 1.029 131 S CA 1.388 59.576 58.200 -0.020 0.000 0.978 131 S CB -0.360 62.828 63.200 -0.020 0.000 0.833 131 S HN 0.444 nan 8.310 nan 0.000 0.466 132 L N 0.957 122.187 121.223 0.011 0.000 2.131 132 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 132 L C 2.130 179.021 176.870 0.035 0.000 1.092 132 L CA 0.904 55.759 54.840 0.026 0.000 0.759 132 L CB -0.542 41.538 42.059 0.034 0.000 0.903 132 L HN 0.286 nan 8.230 nan 0.000 0.435 133 L N -1.260 119.990 121.223 0.044 0.000 2.109 133 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 133 L C 2.494 179.426 176.870 0.103 0.000 1.086 133 L CA 0.530 55.420 54.840 0.083 0.000 0.760 133 L CB -0.304 41.842 42.059 0.143 0.000 0.910 133 L HN -0.003 nan 8.230 nan 0.000 0.437 134 V N 0.174 120.137 119.914 0.082 0.000 2.343 134 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 134 V C 2.278 178.411 176.094 0.065 0.000 1.051 134 V CA 1.817 64.166 62.300 0.081 0.000 1.036 134 V CB -0.182 31.669 31.823 0.045 0.000 0.654 134 V HN 0.298 nan 8.190 nan 0.000 0.451 135 I N -0.381 120.219 120.570 0.050 0.000 2.202 135 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 135 I C 2.601 178.753 176.117 0.059 0.000 1.091 135 I CA 1.640 62.967 61.300 0.044 0.000 1.368 135 I CB -0.326 37.693 38.000 0.031 0.000 1.058 135 I HN 0.329 nan 8.210 nan 0.000 0.410 136 Q N 0.139 119.975 119.800 0.060 0.000 2.226 136 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 136 Q C 2.216 178.311 176.000 0.158 0.000 0.975 136 Q CA 1.829 57.677 55.803 0.076 0.000 0.866 136 Q CB -0.528 28.218 28.738 0.014 0.000 0.915 136 Q HN 0.572 nan 8.270 nan 0.000 0.440 137 C N -0.997 118.371 119.300 0.112 0.000 2.486 137 C HA 0.254 4.714 4.460 -0.000 0.000 0.279 137 C C 2.620 177.656 174.990 0.076 0.000 1.302 137 C CA 0.766 59.845 59.018 0.101 0.000 1.720 137 C CB -1.240 26.545 27.740 0.074 0.000 2.030 137 C HN 0.672 nan 8.230 nan 0.000 0.490 138 A N 0.532 123.389 122.820 0.062 0.000 1.877 138 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 138 A C 2.153 179.750 177.584 0.021 0.000 1.186 138 A CA 1.723 53.782 52.037 0.037 0.000 0.620 138 A CB -0.775 18.246 19.000 0.035 0.000 0.822 138 A HN 0.639 nan 8.150 nan 0.000 0.443 139 L N -0.671 120.578 121.223 0.044 0.000 1.990 139 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 139 L C 2.898 179.723 176.870 -0.075 0.000 1.072 139 L CA 1.408 56.258 54.840 0.017 0.000 0.755 139 L CB -1.131 41.000 42.059 0.120 0.000 0.889 139 L HN 0.516 nan 8.230 nan 0.000 0.432 140 G N 0.161 108.942 108.800 -0.031 0.000 2.476 140 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 140 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 140 G C 1.607 176.406 174.900 -0.168 0.000 1.164 140 G CA 0.863 45.796 45.100 -0.278 0.000 0.768 140 G HN 0.263 nan 8.290 nan 0.000 0.560 141 L N -0.500 120.684 121.223 -0.064 0.000 2.141 141 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 141 L C 2.647 179.486 176.870 -0.052 0.000 1.094 141 L CA 0.098 54.909 54.840 -0.048 0.000 0.763 141 L CB -0.295 41.752 42.059 -0.020 0.000 0.908 141 L HN 0.130 nan 8.230 nan 0.000 0.437 142 L N -0.152 121.038 121.223 -0.055 0.000 2.362 142 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 142 L C 2.705 179.575 176.870 0.000 0.000 1.134 142 L CA 1.969 56.802 54.840 -0.013 0.000 0.807 142 L CB -1.021 41.032 42.059 -0.010 0.000 0.927 142 L HN 0.410 nan 8.230 nan 0.000 0.447 143 T N -4.407 110.045 114.554 -0.171 0.000 3.085 143 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 143 T C 1.937 176.628 174.700 -0.016 0.000 1.127 143 T CA 0.418 62.333 62.100 -0.309 0.000 1.103 143 T CB -0.349 68.139 68.868 -0.632 0.000 0.921 143 T HN 0.237 nan 8.240 nan 0.000 0.510 144 I N 2.537 123.104 120.570 -0.005 0.000 2.127 144 I HA -0.078 4.092 4.170 -0.000 0.000 0.241 144 I C -0.125 176.011 176.117 0.033 0.000 1.075 144 I CA 1.347 62.651 61.300 0.007 0.000 1.334 144 I CB -1.350 36.614 38.000 -0.061 0.000 1.040 144 I HN 0.249 nan 8.210 nan 0.000 0.405 145 P HA -0.163 nan 4.420 nan 0.000 0.222 145 P C 1.587 178.831 177.300 -0.094 0.000 1.147 145 P CA 1.659 64.713 63.100 -0.077 0.000 0.790 145 P CB -0.128 31.478 31.700 -0.157 0.000 0.780 146 F N -0.049 119.905 119.950 0.008 0.000 2.293 146 F HA 0.035 4.562 4.527 -0.000 0.000 0.297 146 F C 2.686 178.637 175.800 0.251 0.000 1.089 146 F CA 1.046 59.104 58.000 0.097 0.000 1.377 146 F CB -0.663 38.326 39.000 -0.018 0.000 1.051 146 F HN -0.108 nan 8.300 nan 0.000 0.511 147 S N -0.600 115.352 115.700 0.419 0.000 2.496 147 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 147 S C 2.109 176.841 174.600 0.219 0.000 0.996 147 S CA 0.675 59.083 58.200 0.346 0.000 0.927 147 S CB -0.243 63.130 63.200 0.289 0.000 0.774 147 S HN 0.282 nan 8.310 nan 0.000 0.524 148 A N 0.590 123.498 122.820 0.146 0.000 2.168 148 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 148 A C 1.822 179.441 177.584 0.058 0.000 1.152 148 A CA 0.648 52.730 52.037 0.075 0.000 0.716 148 A CB -0.249 18.759 19.000 0.013 0.000 0.794 148 A HN 0.550 nan 8.150 nan 0.000 0.465 149 Q N -1.102 118.760 119.800 0.104 0.000 2.451 149 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 149 Q C -0.449 175.400 176.000 -0.252 0.000 0.947 149 Q CA 0.550 56.340 55.803 -0.023 0.000 0.937 149 Q CB 0.146 28.914 28.738 0.050 0.000 1.025 149 Q HN 0.850 nan 8.270 nan 0.000 0.511 150 H N -0.888 118.212 119.070 0.049 0.000 2.511 150 H HA 0.182 4.738 4.556 -0.000 0.000 0.228 150 H C 0.326 175.672 175.328 0.030 0.000 1.424 150 H CA -0.253 55.815 56.048 0.034 0.000 1.321 150 H CB 0.494 30.273 29.762 0.029 0.000 1.720 150 H HN 0.034 nan 8.280 nan 0.000 0.512 151 M N 0.669 120.315 119.600 0.077 0.000 2.629 151 M HA -0.093 4.387 4.480 -0.000 0.000 0.257 151 M C 1.082 177.418 176.300 0.059 0.000 1.071 151 M CA 0.801 56.143 55.300 0.069 0.000 1.077 151 M CB -0.420 32.210 32.600 0.049 0.000 1.423 151 M HN 0.556 nan 8.290 nan 0.000 0.508 152 D N -0.581 119.854 120.400 0.059 0.000 2.349 152 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 152 D C 1.132 177.460 176.300 0.047 0.000 1.029 152 D CA 0.788 54.815 54.000 0.045 0.000 0.879 152 D CB -0.495 40.328 40.800 0.039 0.000 0.906 152 D HN 0.429 nan 8.370 nan 0.000 0.528 153 G N 0.918 109.752 108.800 0.057 0.000 2.246 153 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.273 153 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.273 153 G C 0.967 175.874 174.900 0.012 0.000 1.055 153 G CA 0.860 45.978 45.100 0.030 0.000 0.851 153 G HN 0.558 nan 8.290 nan 0.000 0.500 154 S N -1.330 114.388 115.700 0.030 0.000 2.406 154 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 154 S C 1.786 176.330 174.600 -0.093 0.000 1.030 154 S CA 1.209 59.409 58.200 0.001 0.000 0.958 154 S CB 0.110 63.350 63.200 0.067 0.000 0.811 154 S HN 0.352 nan 8.310 nan 0.000 0.489 155 E N 1.632 121.736 120.200 -0.161 0.000 2.046 155 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 155 E C 1.996 178.403 176.600 -0.322 0.000 0.982 155 E CA 1.052 57.249 56.400 -0.339 0.000 0.800 155 E CB -0.517 28.915 29.700 -0.447 0.000 0.756 155 E HN 0.610 nan 8.360 nan 0.000 0.449 156 M N -0.059 119.411 119.600 -0.216 0.000 2.202 156 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 156 M C 2.182 178.408 176.300 -0.123 0.000 1.063 156 M CA 1.240 56.435 55.300 -0.174 0.000 1.097 156 M CB 0.004 32.548 32.600 -0.093 0.000 1.382 156 M HN 0.049 nan 8.290 nan 0.000 0.413 157 M N 0.537 120.089 119.600 -0.081 0.000 2.175 157 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 157 M C 1.713 177.984 176.300 -0.048 0.000 1.063 157 M CA 1.874 57.158 55.300 -0.026 0.000 1.119 157 M CB -0.201 32.395 32.600 -0.007 0.000 1.377 157 M HN 0.137 nan 8.290 nan 0.000 0.415 158 K N -0.589 119.756 120.400 -0.090 0.000 2.001 158 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 158 K C 1.809 178.370 176.600 -0.066 0.000 1.048 158 K CA 1.133 57.378 56.287 -0.069 0.000 0.932 158 K CB -0.424 31.995 32.500 -0.135 0.000 0.715 158 K HN 0.248 nan 8.250 nan 0.000 0.437 159 L N 0.929 122.064 121.223 -0.146 0.000 2.042 159 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 159 L C 2.379 179.260 176.870 0.019 0.000 1.076 159 L CA 1.513 56.301 54.840 -0.087 0.000 0.749 159 L CB -1.078 40.866 42.059 -0.191 0.000 0.893 159 L HN 0.013 nan 8.230 nan 0.000 0.432 160 V N 0.025 119.905 119.914 -0.057 0.000 2.626 160 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 160 V C 2.579 178.603 176.094 -0.116 0.000 1.067 160 V CA 1.470 63.723 62.300 -0.078 0.000 1.081 160 V CB -0.905 30.862 31.823 -0.093 0.000 0.686 160 V HN 0.541 nan 8.190 nan 0.000 0.468 161 G N -1.137 107.563 108.800 -0.166 0.000 2.404 161 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.215 161 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.215 161 G C 1.281 175.828 174.900 -0.589 0.000 1.174 161 G CA 0.702 45.480 45.100 -0.536 0.000 0.780 161 G HN 0.608 nan 8.290 nan 0.000 0.537 162 W N 1.873 122.970 121.300 -0.339 0.000 2.329 162 W HA 0.003 4.663 4.660 0.000 0.000 0.324 162 W C 2.777 179.213 176.519 -0.139 0.000 1.222 162 W CA 2.674 59.948 57.345 -0.118 0.000 1.270 162 W CB -0.608 28.810 29.460 -0.070 0.000 1.167 162 W HN 0.277 nan 8.180 nan 0.000 0.467 163 A N 0.500 123.204 122.820 -0.194 0.000 1.896 163 A HA -0.383 3.937 4.320 -0.000 0.000 0.220 163 A C 1.916 179.209 177.584 -0.485 0.000 1.206 163 A CA 2.624 54.355 52.037 -0.510 0.000 0.647 163 A CB -1.290 17.613 19.000 -0.161 0.000 0.828 163 A HN 0.639 nan 8.150 nan 0.000 0.455 164 Q N -0.643 118.964 119.800 -0.321 0.000 2.226 164 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 164 Q C 2.385 178.236 176.000 -0.248 0.000 0.975 164 Q CA 1.520 57.167 55.803 -0.261 0.000 0.866 164 Q CB -0.209 28.413 28.738 -0.194 0.000 0.915 164 Q HN 0.677 nan 8.270 nan 0.000 0.440 165 S N 0.170 115.706 115.700 -0.273 0.000 2.387 165 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 165 S C 2.132 176.629 174.600 -0.172 0.000 1.026 165 S CA 0.703 58.824 58.200 -0.131 0.000 0.972 165 S CB -0.031 63.187 63.200 0.031 0.000 0.814 165 S HN 0.136 nan 8.310 nan 0.000 0.477 166 V N 2.157 121.795 119.914 -0.459 0.000 2.261 166 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 166 V C 2.457 178.214 176.094 -0.561 0.000 1.047 166 V CA 1.895 63.827 62.300 -0.613 0.000 1.015 166 V CB -0.847 30.328 31.823 -1.080 0.000 0.642 166 V HN 0.589 nan 8.190 nan 0.000 0.446 167 V N -0.751 118.881 119.914 -0.470 0.000 3.217 167 V HA -0.049 4.071 4.120 -0.000 0.000 0.264 167 V C 1.853 177.882 176.094 -0.108 0.000 1.135 167 V CA 1.827 63.915 62.300 -0.354 0.000 1.142 167 V CB -1.040 30.644 31.823 -0.233 0.000 0.754 167 V HN 0.693 nan 8.190 nan 0.000 0.484 168 T N -4.412 110.143 114.554 0.002 0.000 3.105 168 T HA 0.325 4.675 4.350 -0.000 0.000 0.253 168 T C 0.464 175.473 174.700 0.514 0.000 1.047 168 T CA -0.160 62.118 62.100 0.296 0.000 0.944 168 T CB -0.694 68.316 68.868 0.236 0.000 1.016 168 T HN 0.471 nan 8.240 nan 0.000 0.544 169 F N 0.878 120.935 119.950 0.179 0.000 3.039 169 F HA -0.161 4.366 4.527 -0.000 0.000 0.287 169 F C 0.145 176.001 175.800 0.095 0.000 0.956 169 F CA -0.014 58.069 58.000 0.139 0.000 0.971 169 F CB -2.936 36.069 39.000 0.009 0.000 0.943 169 F HN 0.437 nan 8.300 nan 0.000 0.766 170 H N -0.094 119.060 119.070 0.141 0.000 2.556 170 H HA 0.563 5.119 4.556 -0.000 0.000 0.310 170 H C 0.904 176.299 175.328 0.112 0.000 1.057 170 H CA 0.016 56.133 56.048 0.114 0.000 1.264 170 H CB 0.988 30.810 29.762 0.101 0.000 1.404 170 H HN 0.356 nan 8.280 nan 0.000 0.462 171 G N 1.382 110.270 108.800 0.148 0.000 2.664 171 G HA2 0.345 4.305 3.960 -0.000 0.000 0.242 171 G HA3 0.345 4.305 3.960 -0.000 0.000 0.242 171 G C 0.915 175.907 174.900 0.153 0.000 1.225 171 G CA 0.030 45.213 45.100 0.139 0.000 0.849 171 G HN 1.005 nan 8.290 nan 0.000 0.581 172 G N -0.792 108.095 108.800 0.146 0.000 2.143 172 G HA2 0.035 3.995 3.960 -0.000 0.000 0.249 172 G HA3 0.035 3.995 3.960 -0.000 0.000 0.249 172 G C 1.424 176.414 174.900 0.151 0.000 0.981 172 G CA 1.206 46.379 45.100 0.122 0.000 0.665 172 G HN 1.769 nan 8.290 nan 0.000 0.528 173 A N 0.807 123.762 122.820 0.226 0.000 1.940 173 A HA -0.031 4.289 4.320 -0.000 0.000 0.221 173 A C 2.773 180.661 177.584 0.507 0.000 1.190 173 A CA 2.987 55.224 52.037 0.334 0.000 0.647 173 A CB -0.971 18.095 19.000 0.109 0.000 0.821 173 A HN 1.855 nan 8.150 nan 0.000 0.457 174 S N -0.617 115.336 115.700 0.420 0.000 2.440 174 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 174 S C 1.833 176.495 174.600 0.103 0.000 1.010 174 S CA 1.440 59.812 58.200 0.286 0.000 0.972 174 S CB -0.539 62.825 63.200 0.274 0.000 0.774 174 S HN 0.717 nan 8.310 nan 0.000 0.501 175 Q N 0.543 120.380 119.800 0.062 0.000 2.096 175 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 175 Q C 2.059 178.019 176.000 -0.067 0.000 0.982 175 Q CA 1.682 57.459 55.803 -0.044 0.000 0.850 175 Q CB -0.395 28.272 28.738 -0.118 0.000 0.901 175 Q HN 0.712 nan 8.270 nan 0.000 0.422 176 H N 0.059 119.160 119.070 0.051 0.000 2.492 176 H HA -0.123 4.433 4.556 -0.000 0.000 0.296 176 H C 1.799 177.097 175.328 -0.050 0.000 1.095 176 H CA 1.030 57.092 56.048 0.023 0.000 1.281 176 H CB 0.031 29.842 29.762 0.083 0.000 1.374 176 H HN 0.278 nan 8.280 nan 0.000 0.545 177 L N 0.395 121.616 121.223 -0.003 0.000 2.509 177 L HA -0.002 4.338 4.340 -0.000 0.000 0.222 177 L C 0.346 177.121 176.870 -0.158 0.000 1.123 177 L CA -0.081 54.647 54.840 -0.186 0.000 0.856 177 L CB -0.052 41.733 42.059 -0.457 0.000 0.985 177 L HN -0.022 nan 8.230 nan 0.000 0.456 178 D N 1.893 122.239 120.400 -0.090 0.000 2.793 178 D HA -0.034 4.606 4.640 -0.000 0.000 0.230 178 D C 1.304 177.566 176.300 -0.063 0.000 1.139 178 D CA 1.535 55.498 54.000 -0.062 0.000 0.838 178 D CB 0.687 41.465 40.800 -0.036 0.000 1.149 178 D HN 0.419 nan 8.370 nan 0.000 0.526 179 G N 1.675 110.445 108.800 -0.051 0.000 2.184 179 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 179 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 179 G C 0.542 175.408 174.900 -0.056 0.000 0.975 179 G CA 0.321 45.400 45.100 -0.035 0.000 0.642 179 G HN 0.598 nan 8.290 nan 0.000 0.536 180 V N 0.987 120.837 119.914 -0.106 0.000 3.051 180 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 180 V C 1.259 177.357 176.094 0.007 0.000 1.083 180 V CA 0.381 62.599 62.300 -0.136 0.000 1.104 180 V CB 1.093 32.760 31.823 -0.260 0.000 1.027 180 V HN 1.636 nan 8.190 nan 0.000 0.483 181 A N 5.043 127.950 122.820 0.146 0.000 2.520 181 A HA 0.195 4.515 4.320 -0.000 0.000 0.245 181 A C 0.677 178.332 177.584 0.119 0.000 1.072 181 A CA 0.131 52.294 52.037 0.210 0.000 0.761 181 A CB -0.363 18.815 19.000 0.296 0.000 1.004 181 A HN 1.033 nan 8.150 nan 0.000 0.499 182 F N 3.066 122.943 119.950 -0.121 0.000 2.085 182 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 182 F C 1.714 177.363 175.800 -0.251 0.000 1.096 182 F CA 2.415 60.321 58.000 -0.157 0.000 1.227 182 F CB -0.251 38.667 39.000 -0.136 0.000 0.983 182 F HN 0.615 nan 8.300 nan 0.000 0.482 183 I N -0.188 120.086 120.570 -0.494 0.000 2.300 183 I HA -0.352 3.818 4.170 -0.000 0.000 0.252 183 I C 2.010 177.756 176.117 -0.619 0.000 1.119 183 I CA 1.711 62.596 61.300 -0.692 0.000 1.384 183 I CB -0.849 36.498 38.000 -1.087 0.000 1.062 183 I HN 0.109 nan 8.210 nan 0.000 0.426 184 F N 0.536 120.260 119.950 -0.378 0.000 2.234 184 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 184 F C 2.474 178.100 175.800 -0.291 0.000 1.087 184 F CA 1.030 58.860 58.000 -0.284 0.000 1.340 184 F CB -0.706 38.129 39.000 -0.275 0.000 1.031 184 F HN -0.017 nan 8.300 nan 0.000 0.500 185 R N 0.487 120.844 120.500 -0.238 0.000 2.073 185 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 185 R C 2.301 178.463 176.300 -0.231 0.000 1.134 185 R CA 1.196 57.155 56.100 -0.236 0.000 0.952 185 R CB -1.277 28.825 30.300 -0.330 0.000 0.850 185 R HN 0.350 nan 8.270 nan 0.000 0.433 186 L N -0.319 120.626 121.223 -0.465 0.000 2.012 186 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 186 L C 2.632 179.407 176.870 -0.159 0.000 1.073 186 L CA 1.710 56.331 54.840 -0.365 0.000 0.748 186 L CB -0.690 41.130 42.059 -0.398 0.000 0.891 186 L HN 0.248 nan 8.230 nan 0.000 0.431 187 H N 0.203 119.155 119.070 -0.197 0.000 2.352 187 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 187 H C 2.183 177.501 175.328 -0.018 0.000 1.097 187 H CA 1.663 57.659 56.048 -0.087 0.000 1.311 187 H CB -0.003 29.715 29.762 -0.074 0.000 1.377 187 H HN 0.146 nan 8.280 nan 0.000 0.504 188 L N -0.930 120.299 121.223 0.011 0.000 2.056 188 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 188 L C 2.494 179.368 176.870 0.007 0.000 1.078 188 L CA 1.031 55.869 54.840 -0.003 0.000 0.749 188 L CB -0.469 41.536 42.059 -0.091 0.000 0.901 188 L HN 0.208 nan 8.230 nan 0.000 0.433 189 V N 0.033 119.911 119.914 -0.059 0.000 2.270 189 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 189 V C 2.366 178.493 176.094 0.055 0.000 1.043 189 V CA 1.658 63.923 62.300 -0.058 0.000 1.014 189 V CB -0.393 31.227 31.823 -0.338 0.000 0.645 189 V HN 0.323 nan 8.190 nan 0.000 0.447 190 L N 1.224 122.431 121.223 -0.027 0.000 2.131 190 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 190 L C 2.195 179.081 176.870 0.027 0.000 1.092 190 L CA 2.296 57.141 54.840 0.008 0.000 0.759 190 L CB -1.223 40.813 42.059 -0.038 0.000 0.903 190 L HN 0.260 nan 8.230 nan 0.000 0.435 191 G N -0.813 107.970 108.800 -0.028 0.000 2.394 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 191 G C 1.514 176.534 174.900 0.201 0.000 1.165 191 G CA 0.833 45.944 45.100 0.018 0.000 0.784 191 G HN 0.406 nan 8.290 nan 0.000 0.535 192 M N 0.608 120.314 119.600 0.176 0.000 2.229 192 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 192 M C 2.678 179.084 176.300 0.176 0.000 1.063 192 M CA 1.258 56.640 55.300 0.136 0.000 1.114 192 M CB -0.365 32.238 32.600 0.005 0.000 1.387 192 M HN 0.099 nan 8.290 nan 0.000 0.420 193 T N 1.359 116.062 114.554 0.247 0.000 2.833 193 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 193 T C 1.790 176.624 174.700 0.223 0.000 1.054 193 T CA 1.041 63.311 62.100 0.282 0.000 1.135 193 T CB -0.279 68.765 68.868 0.294 0.000 0.869 193 T HN 0.346 nan 8.240 nan 0.000 0.466 194 L N -0.452 120.882 121.223 0.185 0.000 2.131 194 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 194 L C 2.161 179.113 176.870 0.136 0.000 1.092 194 L CA 1.208 56.122 54.840 0.123 0.000 0.759 194 L CB -0.535 41.548 42.059 0.039 0.000 0.903 194 L HN 0.230 nan 8.230 nan 0.000 0.435 195 F N -0.515 119.457 119.950 0.037 0.000 2.186 195 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 195 F C 2.238 178.132 175.800 0.156 0.000 1.090 195 F CA 1.106 59.084 58.000 -0.038 0.000 1.307 195 F CB -0.236 38.578 39.000 -0.310 0.000 1.019 195 F HN -0.032 nan 8.300 nan 0.000 0.489 196 L N -0.143 121.261 121.223 0.301 0.000 2.056 196 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 196 L C 1.781 178.857 176.870 0.342 0.000 1.078 196 L CA 1.758 56.766 54.840 0.280 0.000 0.749 196 L CB -0.477 41.709 42.059 0.210 0.000 0.901 196 L HN 0.084 nan 8.230 nan 0.000 0.433 197 L N -1.779 119.634 121.223 0.316 0.000 2.554 197 L HA -0.073 4.267 4.340 -0.000 0.000 0.226 197 L C 2.183 179.197 176.870 0.240 0.000 1.137 197 L CA 0.252 55.285 54.840 0.322 0.000 0.863 197 L CB -0.619 41.580 42.059 0.232 0.000 0.985 197 L HN 0.256 nan 8.230 nan 0.000 0.451 198 F N 3.306 123.298 119.950 0.070 0.000 2.025 198 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 198 F C -0.224 175.527 175.800 -0.081 0.000 1.132 198 F CA 2.144 60.159 58.000 0.026 0.000 1.191 198 F CB -1.126 37.980 39.000 0.176 0.000 0.963 198 F HN 0.055 nan 8.300 nan 0.000 0.481 199 P HA -0.194 nan 4.420 nan 0.000 0.226 199 P C 0.479 177.505 177.300 -0.456 0.000 1.146 199 P CA 1.593 64.535 63.100 -0.264 0.000 0.773 199 P CB -0.536 30.862 31.700 -0.504 0.000 0.772 200 F N -0.040 119.968 119.950 0.097 0.000 2.708 200 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 200 F C 1.257 177.045 175.800 -0.019 0.000 1.118 200 F CA -0.609 57.418 58.000 0.045 0.000 1.307 200 F CB 0.240 39.284 39.000 0.073 0.000 0.986 200 F HN -0.064 nan 8.300 nan 0.000 0.522 201 S N -0.343 115.349 115.700 -0.013 0.000 2.794 201 S HA 0.382 4.852 4.470 -0.000 0.000 0.299 201 S C 0.896 175.366 174.600 -0.216 0.000 1.179 201 S CA -1.072 57.077 58.200 -0.086 0.000 0.838 201 S CB 1.409 64.557 63.200 -0.086 0.000 1.206 201 S HN 0.311 nan 8.310 nan 0.000 0.523 202 R N 0.093 120.469 120.500 -0.206 0.000 2.285 202 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 202 R C 1.272 177.431 176.300 -0.235 0.000 1.068 202 R CA 0.847 56.800 56.100 -0.245 0.000 1.004 202 R CB -1.024 29.134 30.300 -0.237 0.000 0.873 202 R HN 0.642 nan 8.270 nan 0.000 0.467 203 L N 1.526 122.524 121.223 -0.375 0.000 2.349 203 L HA -0.147 4.193 4.340 -0.000 0.000 0.220 203 L C 1.983 178.315 176.870 -0.896 0.000 1.130 203 L CA 0.816 55.287 54.840 -0.615 0.000 0.791 203 L CB -0.722 40.697 42.059 -1.067 0.000 0.918 203 L HN 0.288 nan 8.230 nan 0.000 0.444 204 I N -2.291 117.802 120.570 -0.794 0.000 2.700 204 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 204 I C 2.571 178.487 176.117 -0.335 0.000 1.219 204 I CA 1.381 62.284 61.300 -0.661 0.000 1.463 204 I CB -1.296 35.865 38.000 -1.399 0.000 1.092 204 I HN 0.291 nan 8.210 nan 0.000 0.452 205 H N 1.612 120.470 119.070 -0.353 0.000 2.421 205 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 205 H C 2.032 177.395 175.328 0.058 0.000 1.087 205 H CA 1.681 57.670 56.048 -0.097 0.000 1.330 205 H CB -1.012 28.690 29.762 -0.099 0.000 1.388 205 H HN 0.440 nan 8.280 nan 0.000 0.526 206 I N -0.035 120.253 120.570 -0.471 0.000 2.194 206 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 206 I C 2.223 178.319 176.117 -0.034 0.000 1.093 206 I CA 1.649 62.730 61.300 -0.367 0.000 1.355 206 I CB -0.570 37.225 38.000 -0.342 0.000 1.046 206 I HN 0.192 nan 8.210 nan 0.000 0.413 207 W N 0.684 122.085 121.300 0.169 0.000 2.364 207 W HA -0.175 4.485 4.660 -0.000 0.000 0.281 207 W C 2.421 179.067 176.519 0.213 0.000 1.219 207 W CA 0.844 58.343 57.345 0.257 0.000 1.220 207 W CB -0.202 29.578 29.460 0.534 0.000 1.127 207 W HN -0.025 nan 8.180 nan 0.000 0.556 208 S N -0.161 115.834 115.700 0.491 0.000 2.634 208 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 208 S C 0.483 175.194 174.600 0.184 0.000 0.952 208 S CA -0.320 58.093 58.200 0.354 0.000 0.930 208 S CB -0.276 63.192 63.200 0.446 0.000 0.780 208 S HN -0.025 nan 8.310 nan 0.000 0.498 209 V N 5.772 125.751 119.914 0.108 0.000 2.539 209 V HA 0.029 4.149 4.120 -0.000 0.000 0.294 209 V C -1.849 174.284 176.094 0.064 0.000 0.994 209 V CA -1.239 61.086 62.300 0.042 0.000 1.169 209 V CB 0.309 32.115 31.823 -0.028 0.000 0.898 209 V HN 0.208 nan 8.190 nan 0.000 0.471 210 P HA 0.015 nan 4.420 nan 0.000 0.235 210 P C 0.995 178.359 177.300 0.106 0.000 1.720 210 P CA 0.542 63.690 63.100 0.079 0.000 1.003 210 P CB 0.152 31.879 31.700 0.044 0.000 1.968 211 V N 0.845 120.808 119.914 0.081 0.000 2.358 211 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 211 V C 2.405 178.548 176.094 0.081 0.000 1.047 211 V CA 1.935 64.279 62.300 0.073 0.000 1.035 211 V CB -1.729 30.123 31.823 0.047 0.000 0.658 211 V HN 0.312 nan 8.190 nan 0.000 0.452 212 E N 0.638 120.886 120.200 0.080 0.000 2.187 212 E HA -0.364 3.986 4.350 -0.000 0.000 0.199 212 E C 2.064 178.721 176.600 0.096 0.000 1.004 212 E CA 2.248 58.690 56.400 0.069 0.000 0.813 212 E CB -1.256 28.483 29.700 0.064 0.000 0.736 212 E HN 0.766 nan 8.360 nan 0.000 0.468 213 Y N 1.224 121.523 120.300 -0.002 0.000 2.193 213 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 213 Y C 1.908 177.788 175.900 -0.032 0.000 1.166 213 Y CA 1.510 59.606 58.100 -0.008 0.000 1.181 213 Y CB -0.003 38.465 38.460 0.014 0.000 0.976 213 Y HN 0.047 nan 8.280 nan 0.000 0.520 214 L N -0.386 120.780 121.223 -0.095 0.000 2.261 214 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 214 L C 1.757 178.497 176.870 -0.217 0.000 1.114 214 L CA 1.866 56.592 54.840 -0.190 0.000 0.777 214 L CB -0.534 41.485 42.059 -0.065 0.000 0.910 214 L HN 0.401 nan 8.230 nan 0.000 0.440 215 T N -4.649 109.809 114.554 -0.159 0.000 3.145 215 T HA 0.149 4.499 4.350 -0.000 0.000 0.281 215 T C 0.655 175.266 174.700 -0.148 0.000 1.003 215 T CA -0.464 61.550 62.100 -0.144 0.000 0.901 215 T CB 0.196 69.017 68.868 -0.079 0.000 1.112 215 T HN 0.053 nan 8.240 nan 0.000 0.535 216 R N 1.977 122.371 120.500 -0.178 0.000 2.441 216 R HA 0.315 4.655 4.340 -0.000 0.000 0.284 216 R C -0.229 175.955 176.300 -0.194 0.000 1.070 216 R CA -0.620 55.408 56.100 -0.120 0.000 1.047 216 R CB 0.561 30.858 30.300 -0.006 0.000 1.016 216 R HN 0.078 nan 8.270 nan 0.000 0.477 217 K N 3.309 123.645 120.400 -0.107 0.000 2.382 217 K HA -0.059 4.261 4.320 -0.000 0.000 0.275 217 K C 0.928 177.506 176.600 -0.035 0.000 1.009 217 K CA 0.332 56.559 56.287 -0.100 0.000 0.970 217 K CB 0.418 32.904 32.500 -0.024 0.000 0.934 217 K HN 0.644 nan 8.250 nan 0.000 0.479 218 Y N 0.796 121.101 120.300 0.008 0.000 2.070 218 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 218 Y C 1.173 177.103 175.900 0.050 0.000 1.148 218 Y CA 1.003 59.126 58.100 0.038 0.000 1.125 218 Y CB 0.333 38.808 38.460 0.025 0.000 0.975 218 Y HN 0.419 nan 8.280 nan 0.000 0.492 219 Q N 1.014 120.939 119.800 0.208 0.000 2.261 219 Q HA 0.350 4.689 4.340 -0.000 0.000 0.252 219 Q C -0.971 175.081 176.000 0.086 0.000 0.915 219 Q CA 0.177 56.053 55.803 0.123 0.000 0.915 219 Q CB 1.491 30.281 28.738 0.086 0.000 1.204 219 Q HN 0.323 nan 8.270 nan 0.000 0.421 220 L N 1.766 123.032 121.223 0.070 0.000 2.365 220 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 220 L C -0.649 176.241 176.870 0.033 0.000 1.000 220 L CA -1.027 53.842 54.840 0.049 0.000 0.819 220 L CB 2.075 44.163 42.059 0.049 0.000 1.284 220 L HN 0.193 nan 8.230 nan 0.000 0.418 221 V N 3.156 123.085 119.914 0.024 0.000 2.577 221 V HA 0.451 4.571 4.120 -0.000 0.000 0.303 221 V C -0.347 175.753 176.094 0.011 0.000 1.042 221 V CA -0.666 61.645 62.300 0.018 0.000 0.872 221 V CB 2.211 34.046 31.823 0.020 0.000 0.998 221 V HN 0.683 nan 8.190 nan 0.000 0.423 222 R N 2.832 123.336 120.500 0.007 0.000 2.265 222 R HA 0.749 5.089 4.340 -0.000 0.000 0.319 222 R C 0.248 176.558 176.300 0.016 0.000 1.006 222 R CA -0.286 55.813 56.100 -0.001 0.000 0.880 222 R CB 1.892 32.183 30.300 -0.016 0.000 1.077 222 R HN 0.851 nan 8.270 nan 0.000 0.454 223 A N 3.347 126.183 122.820 0.028 0.000 2.310 223 A HA 0.210 4.530 4.320 -0.000 0.000 0.260 223 A C 0.124 177.752 177.584 0.074 0.000 1.112 223 A CA -0.364 51.702 52.037 0.048 0.000 0.804 223 A CB 0.308 19.343 19.000 0.058 0.000 1.081 223 A HN 0.696 nan 8.150 nan 0.000 0.499 224 R N -0.011 120.530 120.500 0.067 0.000 2.522 224 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 224 R C -0.372 176.004 176.300 0.125 0.000 1.032 224 R CA 0.618 56.760 56.100 0.069 0.000 1.049 224 R CB 0.076 30.396 30.300 0.034 0.000 0.956 224 R HN 0.860 nan 8.270 nan 0.000 0.422 225 H N 0.000 119.069 119.070 -0.002 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496