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 2glz_1_A DATA FIRST_RESID 3 DATA SEQUENCE VEKTPWELVI DFHGHTCPDI ALGYRIAQLA QREXGIRPAP DSECLVKAYT DATA SEQUENCE QSCALDAIQV LNKATIGRHA LIIEETHRYX YQFHFTGTQD IHQFTVSPAV DATA SEQUENCE LDHLETLRHP DLSPRERQNK VLEGVQYVLT LEESAFCHYD KIPGQLSKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.105 176.094 0.018 0.000 1.182 3 V CA 0.000 62.309 62.300 0.014 0.000 1.235 3 V CB 0.000 31.831 31.823 0.014 0.000 1.184 4 E N 2.046 122.258 120.200 0.019 0.000 2.390 4 E HA 0.405 4.754 4.350 -0.002 0.000 0.261 4 E C 0.119 176.738 176.600 0.031 0.000 1.076 4 E CA -0.383 56.031 56.400 0.023 0.000 0.905 4 E CB 1.660 31.372 29.700 0.021 0.000 0.984 4 E HN 0.782 nan 8.360 nan 0.000 0.427 5 K N 1.263 121.684 120.400 0.034 0.000 2.414 5 K HA 0.104 4.423 4.320 -0.002 0.000 0.272 5 K C 0.790 177.426 176.600 0.060 0.000 0.993 5 K CA 0.056 56.371 56.287 0.047 0.000 0.964 5 K CB 0.266 32.791 32.500 0.043 0.000 0.925 5 K HN 0.730 nan 8.250 nan 0.000 0.487 6 T N -0.425 114.179 114.554 0.084 0.000 2.882 6 T HA 0.123 4.472 4.350 -0.002 0.000 0.287 6 T C -1.863 172.920 174.700 0.139 0.000 1.014 6 T CA -1.812 60.355 62.100 0.112 0.000 1.049 6 T CB 0.963 69.915 68.868 0.140 0.000 1.001 6 T HN 0.238 nan 8.240 nan 0.000 0.525 7 P HA -0.140 nan 4.420 nan 0.000 0.216 7 P C 1.381 178.858 177.300 0.294 0.000 1.154 7 P CA 1.084 64.317 63.100 0.221 0.000 0.865 7 P CB -0.125 31.725 31.700 0.251 0.000 0.789 8 W N 1.322 122.684 121.300 0.103 0.000 2.355 8 W HA -0.175 4.483 4.660 -0.003 0.000 0.309 8 W C 1.678 178.159 176.519 -0.063 0.000 1.206 8 W CA 1.682 58.930 57.345 -0.162 0.000 1.284 8 W CB -0.490 28.761 29.460 -0.348 0.000 1.145 8 W HN 0.047 nan 8.180 nan 0.000 0.502 9 E N 0.512 120.780 120.200 0.114 0.000 2.077 9 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 9 E C 2.301 178.885 176.600 -0.026 0.000 0.989 9 E CA 1.692 58.110 56.400 0.030 0.000 0.800 9 E CB -0.629 29.129 29.700 0.096 0.000 0.746 9 E HN 0.313 nan 8.360 nan 0.000 0.452 10 L N 0.429 121.659 121.223 0.011 0.000 2.046 10 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 10 L C 2.469 179.337 176.870 -0.004 0.000 1.077 10 L CA 0.766 55.613 54.840 0.012 0.000 0.747 10 L CB -0.452 41.619 42.059 0.020 0.000 0.896 10 L HN 0.062 nan 8.230 nan 0.000 0.432 11 V N -0.097 119.781 119.914 -0.059 0.000 2.295 11 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 11 V C 2.392 178.432 176.094 -0.090 0.000 1.049 11 V CA 1.451 63.707 62.300 -0.074 0.000 1.024 11 V CB -0.318 31.424 31.823 -0.136 0.000 0.648 11 V HN 0.276 nan 8.190 nan 0.000 0.447 12 I N 0.117 120.513 120.570 -0.290 0.000 2.315 12 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 12 I C 2.284 178.367 176.117 -0.055 0.000 1.117 12 I CA 1.394 62.557 61.300 -0.228 0.000 1.404 12 I CB -1.386 36.382 38.000 -0.387 0.000 1.071 12 I HN 0.332 nan 8.210 nan 0.000 0.419 13 D N 0.577 120.960 120.400 -0.028 0.000 2.116 13 D HA -0.250 4.389 4.640 -0.002 0.000 0.193 13 D C 2.080 178.410 176.300 0.051 0.000 0.998 13 D CA 1.284 55.293 54.000 0.015 0.000 0.836 13 D CB -0.452 40.370 40.800 0.036 0.000 0.951 13 D HN 0.307 nan 8.370 nan 0.000 0.449 14 F N 0.323 120.244 119.950 -0.049 0.000 2.163 14 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 14 F C 2.408 178.188 175.800 -0.033 0.000 1.094 14 F CA 1.390 59.369 58.000 -0.035 0.000 1.290 14 F CB -0.213 38.774 39.000 -0.021 0.000 1.017 14 F HN -0.002 nan 8.300 nan 0.000 0.483 15 H N -0.230 118.799 119.070 -0.068 0.000 2.395 15 H HA 0.141 4.696 4.556 -0.002 0.000 0.299 15 H C 1.883 177.026 175.328 -0.308 0.000 1.070 15 H CA 1.473 57.403 56.048 -0.196 0.000 1.356 15 H CB -0.299 29.412 29.762 -0.084 0.000 1.401 15 H HN 0.367 nan 8.280 nan 0.000 0.524 16 G N -0.727 107.897 108.800 -0.293 0.000 2.176 16 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.232 16 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.232 16 G C 0.147 174.938 174.900 -0.182 0.000 0.986 16 G CA 0.325 45.250 45.100 -0.291 0.000 0.643 16 G HN 0.950 nan 8.290 nan 0.000 0.522 17 H N -2.876 116.114 119.070 -0.133 0.000 2.950 17 H HA 0.633 5.188 4.556 -0.002 0.000 0.307 17 H C -1.357 174.011 175.328 0.066 0.000 1.403 17 H CA -0.397 55.629 56.048 -0.037 0.000 1.145 17 H CB 0.926 30.654 29.762 -0.058 0.000 1.844 17 H HN 0.096 nan 8.280 nan 0.000 0.515 18 T N 1.994 116.684 114.554 0.226 0.000 2.770 18 T HA 0.511 4.860 4.350 -0.002 0.000 0.283 18 T C -0.199 174.536 174.700 0.059 0.000 0.988 18 T CA -0.323 61.874 62.100 0.163 0.000 0.957 18 T CB -0.037 68.937 68.868 0.175 0.000 0.930 18 T HN 0.783 nan 8.240 nan 0.000 0.443 19 C N 2.900 122.263 119.300 0.106 0.000 3.241 19 C HA 0.667 5.126 4.460 -0.002 0.000 0.312 19 C C -2.108 172.957 174.990 0.124 0.000 1.350 19 C CA -2.065 56.975 59.018 0.037 0.000 1.415 19 C CB 1.328 29.055 27.740 -0.023 0.000 1.770 19 C HN 0.459 nan 8.230 nan 0.000 0.466 20 P HA -0.089 nan 4.420 nan 0.000 0.218 20 P C 1.155 178.560 177.300 0.175 0.000 1.149 20 P CA 1.594 64.789 63.100 0.159 0.000 0.817 20 P CB 0.083 31.870 31.700 0.145 0.000 0.785 21 D N -0.758 119.742 120.400 0.167 0.000 2.144 21 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 21 D C 1.786 178.169 176.300 0.139 0.000 0.978 21 D CA 0.803 54.920 54.000 0.194 0.000 0.833 21 D CB -0.143 40.795 40.800 0.231 0.000 0.961 21 D HN -0.005 nan 8.370 nan 0.000 0.470 22 I N 1.074 121.674 120.570 0.051 0.000 2.394 22 I HA -0.159 4.010 4.170 -0.002 0.000 0.251 22 I C 2.233 178.375 176.117 0.042 0.000 1.136 22 I CA 1.020 62.262 61.300 -0.096 0.000 1.425 22 I CB -0.269 37.537 38.000 -0.323 0.000 1.079 22 I HN -0.050 nan 8.210 nan 0.000 0.425 23 A N 0.240 123.159 122.820 0.164 0.000 1.933 23 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 23 A C 2.272 180.005 177.584 0.249 0.000 1.175 23 A CA 1.632 53.856 52.037 0.311 0.000 0.628 23 A CB -0.922 18.273 19.000 0.324 0.000 0.814 23 A HN 0.471 nan 8.150 nan 0.000 0.444 24 L N -0.698 120.665 121.223 0.234 0.000 1.990 24 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 24 L C 2.855 179.886 176.870 0.269 0.000 1.072 24 L CA 1.419 56.457 54.840 0.330 0.000 0.755 24 L CB -1.012 41.270 42.059 0.373 0.000 0.889 24 L HN 0.494 nan 8.230 nan 0.000 0.432 25 G N -1.347 107.550 108.800 0.162 0.000 2.408 25 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.217 25 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.217 25 G C 1.482 176.409 174.900 0.045 0.000 1.150 25 G CA 0.708 45.830 45.100 0.036 0.000 0.776 25 G HN 0.354 nan 8.290 nan 0.000 0.542 26 Y N 1.622 121.910 120.300 -0.020 0.000 2.114 26 Y HA -0.167 4.382 4.550 -0.002 0.000 0.282 26 Y C 2.974 178.845 175.900 -0.048 0.000 1.165 26 Y CA 2.067 60.166 58.100 -0.002 0.000 1.148 26 Y CB -0.138 38.407 38.460 0.143 0.000 0.972 26 Y HN 0.073 nan 8.280 nan 0.000 0.504 27 R N -0.367 120.106 120.500 -0.045 0.000 2.075 27 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 27 R C 2.152 178.317 176.300 -0.225 0.000 1.126 27 R CA 1.572 57.507 56.100 -0.276 0.000 0.963 27 R CB -0.372 29.562 30.300 -0.610 0.000 0.858 27 R HN 0.362 nan 8.270 nan 0.000 0.435 28 I N 0.878 121.407 120.570 -0.069 0.000 2.226 28 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 28 I C 2.585 178.424 176.117 -0.463 0.000 1.100 28 I CA 1.275 62.437 61.300 -0.229 0.000 1.374 28 I CB -1.292 36.612 38.000 -0.161 0.000 1.057 28 I HN 0.138 nan 8.210 nan 0.000 0.413 29 A N 0.402 123.037 122.820 -0.308 0.000 1.883 29 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 29 A C 2.246 179.579 177.584 -0.419 0.000 1.186 29 A CA 1.605 53.457 52.037 -0.308 0.000 0.624 29 A CB -0.711 18.179 19.000 -0.184 0.000 0.822 29 A HN 0.512 nan 8.150 nan 0.000 0.444 30 Q N -0.715 118.814 119.800 -0.452 0.000 2.167 30 Q HA -0.038 4.301 4.340 -0.002 0.000 0.202 30 Q C 2.122 177.884 176.000 -0.397 0.000 0.970 30 Q CA 1.137 56.683 55.803 -0.428 0.000 0.855 30 Q CB -0.255 28.171 28.738 -0.520 0.000 0.911 30 Q HN 0.692 nan 8.270 nan 0.000 0.438 31 L N 0.022 120.973 121.223 -0.453 0.000 2.093 31 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 31 L C 2.495 179.039 176.870 -0.542 0.000 1.085 31 L CA 0.885 55.464 54.840 -0.435 0.000 0.755 31 L CB -0.536 41.267 42.059 -0.427 0.000 0.904 31 L HN 0.180 nan 8.230 nan 0.000 0.435 32 A N -0.520 121.778 122.820 -0.870 0.000 1.902 32 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 32 A C 2.213 179.468 177.584 -0.549 0.000 1.181 32 A CA 1.420 52.924 52.037 -0.889 0.000 0.623 32 A CB -0.455 17.470 19.000 -1.792 0.000 0.818 32 A HN 0.445 nan 8.150 nan 0.000 0.443 33 Q N -1.019 118.520 119.800 -0.436 0.000 2.096 33 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 33 Q C 2.423 178.300 176.000 -0.205 0.000 0.982 33 Q CA 1.794 57.438 55.803 -0.265 0.000 0.850 33 Q CB -0.215 28.397 28.738 -0.210 0.000 0.901 33 Q HN 0.682 nan 8.270 nan 0.000 0.422 34 R N 0.488 120.856 120.500 -0.219 0.000 2.066 34 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 34 R C 0.601 176.814 176.300 -0.144 0.000 1.131 34 R CA 0.813 56.819 56.100 -0.157 0.000 0.955 34 R CB 0.282 30.488 30.300 -0.156 0.000 0.851 34 R HN 0.151 nan 8.270 nan 0.000 0.432 38 I N 1.214 121.819 120.570 0.058 0.000 2.471 38 I HA 0.267 4.436 4.170 -0.002 0.000 0.286 38 I C 1.205 177.184 176.117 -0.230 0.000 1.079 38 I CA -0.402 60.877 61.300 -0.035 0.000 1.398 38 I CB 1.043 39.015 38.000 -0.046 0.000 1.403 38 I HN 0.394 nan 8.210 nan 0.000 0.530 39 R N 8.600 128.843 120.500 -0.428 0.000 2.486 39 R HA -0.004 4.335 4.340 -0.002 0.000 0.303 39 R C -1.298 174.688 176.300 -0.524 0.000 0.958 39 R CA -0.689 54.842 56.100 -0.949 0.000 1.077 39 R CB 0.565 30.500 30.300 -0.608 0.000 0.921 39 R HN 0.441 nan 8.270 nan 0.000 0.406 40 P HA 0.071 nan 4.420 nan 0.000 0.231 40 P C -0.708 176.490 177.300 -0.171 0.000 1.168 40 P CA 0.684 63.634 63.100 -0.250 0.000 0.779 40 P CB 0.635 32.224 31.700 -0.186 0.000 0.844 41 A N -0.315 122.395 122.820 -0.184 0.000 2.606 41 A HA 0.558 4.877 4.320 -0.002 0.000 0.293 41 A C -2.419 175.102 177.584 -0.104 0.000 1.082 41 A CA -1.108 50.863 52.037 -0.111 0.000 0.685 41 A CB 0.683 19.637 19.000 -0.076 0.000 1.284 41 A HN -0.299 nan 8.150 nan 0.000 0.408 42 P HA 0.030 nan 4.420 nan 0.000 0.218 42 P C 0.979 178.258 177.300 -0.036 0.000 1.149 42 P CA 2.102 65.172 63.100 -0.050 0.000 0.817 42 P CB 0.033 31.712 31.700 -0.033 0.000 0.785 43 D N -0.916 119.466 120.400 -0.030 0.000 2.340 43 D HA 0.059 4.698 4.640 -0.002 0.000 0.220 43 D C 0.905 177.202 176.300 -0.005 0.000 1.039 43 D CA 0.040 54.034 54.000 -0.011 0.000 0.866 43 D CB -0.368 40.430 40.800 -0.004 0.000 0.913 43 D HN 0.141 nan 8.370 nan 0.000 0.523 44 S N -0.194 115.486 115.700 -0.034 0.000 2.531 44 S HA 0.325 4.794 4.470 -0.002 0.000 0.279 44 S C -0.300 174.330 174.600 0.050 0.000 1.305 44 S CA -0.289 57.898 58.200 -0.021 0.000 1.058 44 S CB 0.990 64.107 63.200 -0.138 0.000 0.899 44 S HN 0.519 nan 8.310 nan 0.000 0.493 45 E N 2.800 123.075 120.200 0.124 0.000 2.212 45 E HA 0.350 4.699 4.350 -0.002 0.000 0.268 45 E C -1.144 175.612 176.600 0.260 0.000 0.902 45 E CA -0.789 55.711 56.400 0.167 0.000 0.779 45 E CB 1.376 31.144 29.700 0.114 0.000 1.172 45 E HN 0.716 nan 8.360 nan 0.000 0.409 46 C N 6.596 126.046 119.300 0.250 0.000 2.442 46 C HA 0.398 4.857 4.460 -0.002 0.000 0.362 46 C C -0.382 174.668 174.990 0.100 0.000 1.242 46 C CA -0.456 58.644 59.018 0.137 0.000 1.741 46 C CB -1.690 26.093 27.740 0.072 0.000 2.378 46 C HN 0.528 nan 8.230 nan 0.000 0.549 47 L N 6.725 128.014 121.223 0.109 0.000 2.325 47 L HA 0.788 5.127 4.340 -0.002 0.000 0.278 47 L C -0.425 176.455 176.870 0.017 0.000 1.023 47 L CA -0.641 54.249 54.840 0.083 0.000 0.811 47 L CB 1.609 43.749 42.059 0.135 0.000 1.249 47 L HN 0.308 nan 8.230 nan 0.000 0.431 48 V N 2.132 121.998 119.914 -0.081 0.000 2.686 48 V HA 0.375 4.494 4.120 -0.002 0.000 0.306 48 V C -0.486 175.503 176.094 -0.176 0.000 1.065 48 V CA -0.823 61.331 62.300 -0.243 0.000 0.894 48 V CB 2.164 33.713 31.823 -0.457 0.000 1.004 48 V HN 0.661 nan 8.190 nan 0.000 0.424 49 K N 3.127 123.425 120.400 -0.170 0.000 2.339 49 K HA 0.816 5.135 4.320 -0.002 0.000 0.264 49 K C -0.493 175.973 176.600 -0.222 0.000 0.986 49 K CA -0.332 55.831 56.287 -0.207 0.000 0.866 49 K CB 1.540 33.914 32.500 -0.210 0.000 1.103 49 K HN 0.911 nan 8.250 nan 0.000 0.441 50 A N 3.853 126.511 122.820 -0.269 0.000 2.317 50 A HA 0.393 4.712 4.320 -0.002 0.000 0.327 50 A C -0.944 176.377 177.584 -0.437 0.000 1.178 50 A CA -0.594 51.306 52.037 -0.228 0.000 0.817 50 A CB 0.366 19.359 19.000 -0.012 0.000 1.189 50 A HN 0.872 nan 8.150 nan 0.000 0.489 51 Y N 0.914 121.003 120.300 -0.352 0.000 2.524 51 Y HA 0.322 4.871 4.550 -0.002 0.000 0.266 51 Y C 1.153 176.871 175.900 -0.303 0.000 1.180 51 Y CA 0.690 58.629 58.100 -0.270 0.000 1.244 51 Y CB 0.833 39.158 38.460 -0.224 0.000 1.125 51 Y HN 0.638 nan 8.280 nan 0.000 0.524 52 T N -0.143 114.245 114.554 -0.277 0.000 2.889 52 T HA 0.219 4.568 4.350 -0.002 0.000 0.315 52 T C -1.755 172.803 174.700 -0.236 0.000 1.291 52 T CA -0.711 61.202 62.100 -0.312 0.000 1.028 52 T CB 1.723 70.323 68.868 -0.447 0.000 1.235 52 T HN 0.069 nan 8.240 nan 0.000 0.491 53 Q N 2.447 122.137 119.800 -0.184 0.000 2.331 53 Q HA 0.637 4.975 4.340 -0.002 0.000 0.257 53 Q C -0.692 175.281 176.000 -0.044 0.000 0.957 53 Q CA -0.367 55.383 55.803 -0.088 0.000 0.923 53 Q CB 0.598 29.292 28.738 -0.074 0.000 1.212 53 Q HN 0.789 nan 8.270 nan 0.000 0.443 54 S N 1.262 116.969 115.700 0.013 0.000 2.672 54 S HA 0.272 4.741 4.470 -0.002 0.000 0.271 54 S C 0.682 175.357 174.600 0.125 0.000 1.171 54 S CA -0.714 57.543 58.200 0.095 0.000 0.817 54 S CB 0.475 63.765 63.200 0.150 0.000 1.150 54 S HN 0.740 nan 8.310 nan 0.000 0.478 55 C N 1.305 120.706 119.300 0.168 0.000 2.401 55 C HA -0.020 4.439 4.460 -0.002 0.000 0.276 55 C C 3.241 178.195 174.990 -0.060 0.000 1.233 55 C CA 1.648 60.727 59.018 0.102 0.000 1.753 55 C CB -2.119 25.697 27.740 0.126 0.000 2.029 55 C HN 1.011 nan 8.230 nan 0.000 0.478 56 A N 0.633 123.478 122.820 0.041 0.000 1.985 56 A HA -0.254 4.065 4.320 -0.002 0.000 0.223 56 A C 2.042 179.618 177.584 -0.013 0.000 1.189 56 A CA 2.084 54.141 52.037 0.032 0.000 0.658 56 A CB -0.787 18.307 19.000 0.156 0.000 0.820 56 A HN 0.694 nan 8.150 nan 0.000 0.464 57 L N -0.800 120.444 121.223 0.035 0.000 2.081 57 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 57 L C 2.012 178.904 176.870 0.037 0.000 1.080 57 L CA 1.623 56.484 54.840 0.034 0.000 0.754 57 L CB -0.813 41.281 42.059 0.058 0.000 0.893 57 L HN 0.331 nan 8.230 nan 0.000 0.433 58 D N 0.156 120.599 120.400 0.071 0.000 2.178 58 D HA -0.125 4.513 4.640 -0.002 0.000 0.201 58 D C 2.228 178.559 176.300 0.053 0.000 0.980 58 D CA 1.357 55.468 54.000 0.183 0.000 0.842 58 D CB 0.039 41.059 40.800 0.367 0.000 0.948 58 D HN 0.320 nan 8.370 nan 0.000 0.472 59 A N 0.560 123.370 122.820 -0.017 0.000 1.930 59 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 59 A C 2.333 179.890 177.584 -0.045 0.000 1.175 59 A CA 0.735 52.757 52.037 -0.025 0.000 0.627 59 A CB -0.593 18.408 19.000 0.002 0.000 0.815 59 A HN 0.181 nan 8.150 nan 0.000 0.443 60 I N -0.464 120.081 120.570 -0.042 0.000 2.179 60 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 60 I C 2.824 178.914 176.117 -0.046 0.000 1.088 60 I CA 1.567 62.857 61.300 -0.017 0.000 1.357 60 I CB -0.493 37.492 38.000 -0.024 0.000 1.051 60 I HN 0.435 nan 8.210 nan 0.000 0.409 61 Q N 0.071 119.823 119.800 -0.079 0.000 2.061 61 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 61 Q C 2.421 178.281 176.000 -0.234 0.000 0.984 61 Q CA 1.747 57.463 55.803 -0.145 0.000 0.846 61 Q CB -0.255 28.385 28.738 -0.164 0.000 0.902 61 Q HN 0.407 nan 8.270 nan 0.000 0.421 62 V N 0.653 120.390 119.914 -0.294 0.000 2.323 62 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 62 V C 2.066 178.075 176.094 -0.142 0.000 1.041 62 V CA 1.434 63.559 62.300 -0.292 0.000 1.025 62 V CB -0.279 31.375 31.823 -0.282 0.000 0.656 62 V HN 0.301 nan 8.190 nan 0.000 0.451 63 L N -0.452 120.715 121.223 -0.093 0.000 2.253 63 L HA 0.087 4.426 4.340 -0.002 0.000 0.205 63 L C 1.851 178.690 176.870 -0.051 0.000 1.078 63 L CA 1.098 55.899 54.840 -0.064 0.000 0.805 63 L CB -0.388 41.629 42.059 -0.070 0.000 0.963 63 L HN 0.364 nan 8.230 nan 0.000 0.459 64 N N -0.520 118.162 118.700 -0.029 0.000 2.373 64 N HA -0.028 4.710 4.740 -0.002 0.000 0.181 64 N C 0.053 175.575 175.510 0.020 0.000 1.082 64 N CA -0.048 53.012 53.050 0.016 0.000 0.885 64 N CB 0.376 38.936 38.487 0.122 0.000 0.977 64 N HN -0.033 nan 8.380 nan 0.000 0.462 65 K N -1.341 119.048 120.400 -0.019 0.000 3.446 65 K HA -0.172 4.147 4.320 -0.002 0.000 0.312 65 K C -0.563 176.031 176.600 -0.010 0.000 1.329 65 K CA 0.762 57.035 56.287 -0.023 0.000 0.935 65 K CB -2.202 30.302 32.500 0.006 0.000 1.281 65 K HN 0.308 nan 8.250 nan 0.000 0.457 66 A N 2.017 124.833 122.820 -0.008 0.000 2.391 66 A HA 0.464 4.783 4.320 -0.002 0.000 0.316 66 A C 0.747 178.313 177.584 -0.030 0.000 1.381 66 A CA 0.386 52.420 52.037 -0.006 0.000 0.998 66 A CB 0.106 19.100 19.000 -0.011 0.000 1.147 66 A HN 0.314 nan 8.150 nan 0.000 0.545 67 T N -0.488 114.052 114.554 -0.024 0.000 2.945 67 T HA 0.477 4.825 4.350 -0.002 0.000 0.286 67 T C 0.963 175.643 174.700 -0.034 0.000 1.025 67 T CA -0.499 61.582 62.100 -0.032 0.000 1.039 67 T CB 0.932 69.780 68.868 -0.033 0.000 1.068 67 T HN 0.269 nan 8.240 nan 0.000 0.497 68 I N 1.876 122.423 120.570 -0.038 0.000 2.315 68 I HA 0.141 4.310 4.170 -0.002 0.000 0.248 68 I C 2.413 178.447 176.117 -0.138 0.000 1.117 68 I CA 1.780 63.027 61.300 -0.087 0.000 1.404 68 I CB -0.801 37.161 38.000 -0.064 0.000 1.071 68 I HN 0.953 nan 8.210 nan 0.000 0.419 69 G N 0.128 108.887 108.800 -0.068 0.000 2.432 69 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 69 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 69 G C 1.661 176.555 174.900 -0.009 0.000 1.135 69 G CA 0.253 45.322 45.100 -0.052 0.000 0.767 69 G HN 0.232 nan 8.290 nan 0.000 0.550 70 R N -0.293 120.216 120.500 0.015 0.000 2.313 70 R HA 0.083 4.421 4.340 -0.002 0.000 0.199 70 R C 0.346 176.747 176.300 0.170 0.000 0.958 70 R CA 0.110 56.260 56.100 0.084 0.000 1.047 70 R CB -0.497 29.835 30.300 0.054 0.000 0.955 70 R HN 0.577 nan 8.270 nan 0.000 0.481 71 H N -1.840 117.232 119.070 0.003 0.000 2.921 71 H HA -0.204 4.351 4.556 -0.002 0.000 0.281 71 H C 1.036 176.362 175.328 -0.003 0.000 1.165 71 H CA 0.752 56.799 56.048 -0.003 0.000 1.151 71 H CB -1.302 28.460 29.762 -0.000 0.000 1.311 71 H HN 0.377 nan 8.280 nan 0.000 0.361 72 A N -0.288 122.571 122.820 0.065 0.000 2.147 72 A HA 0.328 4.646 4.320 -0.002 0.000 0.211 72 A C 0.730 178.314 177.584 0.001 0.000 1.160 72 A CA 0.326 52.390 52.037 0.045 0.000 0.781 72 A CB 0.600 19.626 19.000 0.043 0.000 0.842 72 A HN 0.177 nan 8.150 nan 0.000 0.475 73 L N 0.578 121.785 121.223 -0.026 0.000 2.305 73 L HA 0.662 5.001 4.340 -0.002 0.000 0.284 73 L C -1.098 175.732 176.870 -0.067 0.000 1.013 73 L CA -0.480 54.325 54.840 -0.058 0.000 0.819 73 L CB 1.065 43.092 42.059 -0.054 0.000 1.227 73 L HN 0.179 nan 8.230 nan 0.000 0.417 74 I N 6.248 126.765 120.570 -0.089 0.000 2.406 74 I HA 0.437 4.606 4.170 -0.002 0.000 0.290 74 I C -0.617 175.402 176.117 -0.162 0.000 0.999 74 I CA -0.299 60.938 61.300 -0.105 0.000 1.124 74 I CB 1.729 39.668 38.000 -0.102 0.000 1.289 74 I HN 0.480 nan 8.210 nan 0.000 0.441 75 I N 5.788 126.265 120.570 -0.155 0.000 2.389 75 I HA 0.327 4.495 4.170 -0.002 0.000 0.288 75 I C -0.191 175.796 176.117 -0.215 0.000 0.999 75 I CA -0.364 60.822 61.300 -0.189 0.000 1.129 75 I CB 1.586 39.507 38.000 -0.131 0.000 1.288 75 I HN 0.591 nan 8.210 nan 0.000 0.444 76 E N 5.608 125.615 120.200 -0.321 0.000 2.255 76 E HA 0.172 4.521 4.350 -0.002 0.000 0.245 76 E C -0.725 175.757 176.600 -0.197 0.000 0.909 76 E CA -0.708 55.533 56.400 -0.264 0.000 0.747 76 E CB 0.955 30.448 29.700 -0.344 0.000 1.215 76 E HN 0.434 nan 8.360 nan 0.000 0.424 77 E N 2.727 122.836 120.200 -0.151 0.000 2.159 77 E HA 0.012 4.360 4.350 -0.002 0.000 0.272 77 E C 0.156 176.674 176.600 -0.137 0.000 1.138 77 E CA 0.394 56.680 56.400 -0.190 0.000 0.915 77 E CB 0.434 30.005 29.700 -0.215 0.000 1.028 77 E HN 0.479 nan 8.360 nan 0.000 0.423 78 T N 0.985 115.483 114.554 -0.093 0.000 3.170 78 T HA 0.109 4.458 4.350 -0.002 0.000 0.288 78 T C 0.008 174.766 174.700 0.097 0.000 0.992 78 T CA -0.217 61.911 62.100 0.046 0.000 0.909 78 T CB -0.212 68.734 68.868 0.130 0.000 1.133 78 T HN 0.642 nan 8.240 nan 0.000 0.530 79 H N 0.325 119.402 119.070 0.011 0.000 2.862 79 H HA -0.119 4.436 4.556 -0.002 0.000 0.290 79 H C 0.191 175.544 175.328 0.040 0.000 1.211 79 H CA 0.980 57.038 56.048 0.018 0.000 1.140 79 H CB -1.063 28.725 29.762 0.043 0.000 1.341 79 H HN 0.551 nan 8.280 nan 0.000 0.392 80 R N 0.639 121.166 120.500 0.045 0.000 2.439 80 R HA 0.348 4.687 4.340 -0.002 0.000 0.310 80 R C -0.405 175.861 176.300 -0.057 0.000 0.955 80 R CA -0.548 55.586 56.100 0.056 0.000 0.853 80 R CB 1.152 31.453 30.300 0.002 0.000 1.171 80 R HN -0.072 nan 8.270 nan 0.000 0.449 84 Q N 3.258 123.221 119.800 0.273 0.000 2.322 84 Q HA 0.669 5.008 4.340 -0.002 0.000 0.265 84 Q C -1.558 174.520 176.000 0.131 0.000 0.985 84 Q CA -0.732 55.239 55.803 0.280 0.000 0.849 84 Q CB 2.081 30.949 28.738 0.215 0.000 1.274 84 Q HN 0.478 nan 8.270 nan 0.000 0.449 85 F N 1.029 121.155 119.950 0.295 0.000 2.508 85 F HA 0.436 4.962 4.527 -0.002 0.000 0.325 85 F C -0.144 175.812 175.800 0.260 0.000 1.090 85 F CA -0.694 57.441 58.000 0.224 0.000 0.945 85 F CB 1.590 40.704 39.000 0.190 0.000 1.156 85 F HN 0.535 nan 8.300 nan 0.000 0.463 86 H N 2.080 121.266 119.070 0.193 0.000 3.042 86 H HA 0.457 5.013 4.556 -0.001 0.000 0.345 86 H C -1.755 173.640 175.328 0.112 0.000 1.052 86 H CA -0.926 55.219 56.048 0.162 0.000 1.311 86 H CB 0.866 30.712 29.762 0.141 0.000 1.810 86 H HN 0.351 nan 8.280 nan 0.000 0.505 87 F N 3.400 123.203 119.950 -0.244 0.000 2.420 87 F HA 0.214 4.740 4.527 -0.001 0.000 0.352 87 F C 0.966 176.398 175.800 -0.614 0.000 1.108 87 F CA -0.289 57.544 58.000 -0.278 0.000 1.162 87 F CB 1.039 39.958 39.000 -0.135 0.000 1.118 87 F HN 0.573 nan 8.300 nan 0.000 0.510 88 T N -0.188 114.329 114.554 -0.061 0.000 2.940 88 T HA 0.420 4.769 4.350 -0.002 0.000 0.309 88 T C 1.149 175.851 174.700 0.004 0.000 1.056 88 T CA 0.115 62.211 62.100 -0.006 0.000 1.137 88 T CB 1.021 69.957 68.868 0.114 0.000 0.976 88 T HN 1.201 nan 8.240 nan 0.000 0.547 89 G N 1.851 110.695 108.800 0.073 0.000 2.217 89 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.246 89 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.246 89 G C 0.372 175.314 174.900 0.069 0.000 0.990 89 G CA 0.654 45.792 45.100 0.063 0.000 0.627 89 G HN 1.545 nan 8.290 nan 0.000 0.522 90 T N -2.617 111.970 114.554 0.055 0.000 2.880 90 T HA 0.660 5.009 4.350 -0.002 0.000 0.279 90 T C 0.953 175.801 174.700 0.245 0.000 0.990 90 T CA 0.495 62.662 62.100 0.112 0.000 0.938 90 T CB 1.485 70.418 68.868 0.109 0.000 1.206 90 T HN 0.192 nan 8.240 nan 0.000 0.573 91 Q N -0.178 119.742 119.800 0.201 0.000 2.247 91 Q HA 0.238 4.577 4.340 -0.002 0.000 0.211 91 Q C -0.632 175.462 176.000 0.157 0.000 0.861 91 Q CA -0.143 55.759 55.803 0.165 0.000 0.949 91 Q CB 0.553 29.345 28.738 0.090 0.000 1.115 91 Q HN 0.623 nan 8.270 nan 0.000 0.507 92 D N 0.460 120.994 120.400 0.223 0.000 2.342 92 D HA 0.398 5.037 4.640 -0.002 0.000 0.243 92 D C -0.584 175.839 176.300 0.206 0.000 1.019 92 D CA -0.427 53.636 54.000 0.105 0.000 0.864 92 D CB 2.230 43.023 40.800 -0.012 0.000 1.315 92 D HN -0.007 nan 8.370 nan 0.000 0.468 93 I N 1.441 122.024 120.570 0.022 0.000 2.378 93 I HA 0.098 4.267 4.170 -0.002 0.000 0.291 93 I C -0.096 175.966 176.117 -0.092 0.000 0.992 93 I CA -0.672 60.674 61.300 0.077 0.000 1.154 93 I CB 1.317 39.347 38.000 0.049 0.000 1.315 93 I HN 0.142 nan 8.210 nan 0.000 0.448 94 H N 6.649 125.846 119.070 0.212 0.000 2.690 94 H HA 0.221 4.776 4.556 -0.001 0.000 0.289 94 H C -0.582 174.872 175.328 0.209 0.000 1.089 94 H CA -0.220 55.955 56.048 0.211 0.000 1.299 94 H CB 1.195 31.160 29.762 0.338 0.000 1.405 94 H HN 0.529 nan 8.280 nan 0.000 0.463 95 Q N 3.703 123.497 119.800 -0.011 0.000 2.293 95 Q HA 0.367 4.706 4.340 -0.002 0.000 0.261 95 Q C -1.492 174.452 176.000 -0.093 0.000 0.960 95 Q CA -0.740 55.103 55.803 0.066 0.000 0.882 95 Q CB 0.841 29.573 28.738 -0.010 0.000 1.275 95 Q HN 0.386 nan 8.270 nan 0.000 0.445 96 F N 1.395 121.573 119.950 0.379 0.000 2.518 96 F HA 0.411 4.937 4.527 -0.002 0.000 0.323 96 F C -0.321 175.655 175.800 0.293 0.000 1.129 96 F CA -0.628 57.578 58.000 0.344 0.000 0.920 96 F CB 2.588 41.821 39.000 0.389 0.000 1.160 96 F HN 0.310 nan 8.300 nan 0.000 0.440 97 T N 3.070 117.831 114.554 0.345 0.000 2.815 97 T HA 0.393 4.742 4.350 -0.002 0.000 0.289 97 T C -0.383 174.409 174.700 0.152 0.000 1.000 97 T CA -0.595 61.641 62.100 0.226 0.000 0.958 97 T CB 1.251 70.211 68.868 0.153 0.000 0.944 97 T HN 0.228 nan 8.240 nan 0.000 0.442 98 V N 3.518 123.506 119.914 0.123 0.000 2.673 98 V HA 0.126 4.245 4.120 -0.002 0.000 0.303 98 V C 1.163 177.225 176.094 -0.052 0.000 1.046 98 V CA -0.272 61.969 62.300 -0.097 0.000 1.126 98 V CB 1.188 32.971 31.823 -0.067 0.000 0.934 98 V HN 1.025 nan 8.190 nan 0.000 0.487 99 S N 6.573 122.210 115.700 -0.104 0.000 2.544 99 S HA 0.082 4.550 4.470 -0.002 0.000 0.290 99 S C -1.140 173.464 174.600 0.007 0.000 1.276 99 S CA -0.716 57.474 58.200 -0.017 0.000 1.075 99 S CB 0.706 63.908 63.200 0.004 0.000 0.849 99 S HN 0.629 nan 8.310 nan 0.000 0.494 100 P HA -0.106 nan 4.420 nan 0.000 0.216 100 P C 1.381 178.711 177.300 0.049 0.000 1.150 100 P CA 1.723 64.843 63.100 0.033 0.000 0.843 100 P CB -0.084 31.633 31.700 0.029 0.000 0.787 101 A N -0.838 122.021 122.820 0.064 0.000 1.972 101 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 101 A C 2.306 179.993 177.584 0.171 0.000 1.169 101 A CA 1.612 53.709 52.037 0.099 0.000 0.635 101 A CB -1.617 17.440 19.000 0.096 0.000 0.810 101 A HN 0.049 nan 8.150 nan 0.000 0.446 102 V N 0.086 120.107 119.914 0.179 0.000 2.307 102 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 102 V C 2.550 178.778 176.094 0.223 0.000 1.045 102 V CA 1.997 64.480 62.300 0.305 0.000 1.024 102 V CB -0.754 31.183 31.823 0.191 0.000 0.651 102 V HN 0.590 nan 8.190 nan 0.000 0.449 103 L N -0.285 120.974 121.223 0.060 0.000 2.083 103 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 103 L C 2.344 179.226 176.870 0.019 0.000 1.083 103 L CA 1.456 56.278 54.840 -0.031 0.000 0.752 103 L CB -0.831 41.160 42.059 -0.114 0.000 0.899 103 L HN 0.307 nan 8.230 nan 0.000 0.433 104 D N -0.915 119.516 120.400 0.051 0.000 2.117 104 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 104 D C 2.055 178.375 176.300 0.033 0.000 0.987 104 D CA 1.485 55.511 54.000 0.044 0.000 0.829 104 D CB -0.169 40.665 40.800 0.056 0.000 0.961 104 D HN 0.391 nan 8.370 nan 0.000 0.460 105 H N 0.393 119.438 119.070 -0.042 0.000 2.357 105 H HA 0.067 4.621 4.556 -0.002 0.000 0.301 105 H C 2.156 177.383 175.328 -0.168 0.000 1.082 105 H CA 1.036 56.989 56.048 -0.158 0.000 1.342 105 H CB -0.376 29.171 29.762 -0.358 0.000 1.389 105 H HN 0.030 nan 8.280 nan 0.000 0.511 106 L N 0.204 121.335 121.223 -0.153 0.000 2.079 106 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 106 L C 2.323 179.109 176.870 -0.141 0.000 1.081 106 L CA 1.644 56.396 54.840 -0.146 0.000 0.752 106 L CB -0.404 41.669 42.059 0.024 0.000 0.896 106 L HN 0.453 nan 8.230 nan 0.000 0.433 107 E N -0.372 119.773 120.200 -0.092 0.000 2.153 107 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 107 E C 2.106 178.649 176.600 -0.096 0.000 0.988 107 E CA 1.782 58.145 56.400 -0.061 0.000 0.811 107 E CB -0.127 29.559 29.700 -0.023 0.000 0.746 107 E HN 0.603 nan 8.360 nan 0.000 0.466 108 T N -0.610 113.847 114.554 -0.161 0.000 2.929 108 T HA -0.085 4.264 4.350 -0.002 0.000 0.271 108 T C 1.727 176.325 174.700 -0.170 0.000 1.085 108 T CA 0.664 62.667 62.100 -0.161 0.000 1.125 108 T CB -0.207 68.545 68.868 -0.192 0.000 0.874 108 T HN 0.092 nan 8.240 nan 0.000 0.494 109 L N -0.217 120.880 121.223 -0.211 0.000 2.591 109 L HA 0.303 4.642 4.340 -0.002 0.000 0.228 109 L C 0.998 177.817 176.870 -0.084 0.000 1.133 109 L CA 0.039 54.784 54.840 -0.158 0.000 0.880 109 L CB -0.157 41.790 42.059 -0.187 0.000 1.033 109 L HN 0.080 nan 8.230 nan 0.000 0.450 110 R N -0.186 120.274 120.500 -0.066 0.000 2.337 110 R HA 0.554 4.893 4.340 -0.002 0.000 0.319 110 R C -0.354 175.929 176.300 -0.028 0.000 0.954 110 R CA -0.216 55.864 56.100 -0.034 0.000 0.840 110 R CB 0.819 31.110 30.300 -0.015 0.000 1.164 110 R HN 0.152 nan 8.270 nan 0.000 0.472 111 H N 2.209 121.266 119.070 -0.022 0.000 2.622 111 H HA 0.338 4.892 4.556 -0.002 0.000 0.363 111 H C -2.044 173.279 175.328 -0.008 0.000 1.151 111 H CA -2.217 53.821 56.048 -0.016 0.000 1.184 111 H CB 1.240 30.991 29.762 -0.018 0.000 1.643 111 H HN 0.459 nan 8.280 nan 0.000 0.531 112 P HA 0.033 nan 4.420 nan 0.000 0.219 112 P C 0.585 177.884 177.300 -0.002 0.000 1.150 112 P CA 1.651 64.750 63.100 -0.001 0.000 0.814 112 P CB -0.139 31.561 31.700 0.001 0.000 0.787 113 D N 0.790 121.187 120.400 -0.004 0.000 3.163 113 D HA 0.451 5.090 4.640 -0.002 0.000 0.284 113 D C 0.311 176.608 176.300 -0.005 0.000 1.368 113 D CA -0.357 53.641 54.000 -0.004 0.000 0.895 113 D CB -0.701 nan 40.800 nan 0.000 1.061 113 D HN 0.061 nan 8.370 nan 0.000 0.496 114 L N 0.954 122.174 121.223 -0.006 0.000 2.334 114 L HA 0.513 4.852 4.340 -0.002 0.000 0.275 114 L C 1.274 178.141 176.870 -0.005 0.000 1.036 114 L CA -1.046 53.789 54.840 -0.007 0.000 0.807 114 L CB 1.980 44.034 42.059 -0.010 0.000 1.231 114 L HN 0.380 nan 8.230 nan 0.000 0.438 115 S N 1.176 116.873 115.700 -0.005 0.000 2.579 115 S HA 0.164 4.633 4.470 -0.002 0.000 0.275 115 S C -1.945 172.653 174.600 -0.004 0.000 1.345 115 S CA -0.951 57.247 58.200 -0.003 0.000 1.031 115 S CB 0.800 63.998 63.200 -0.003 0.000 0.892 115 S HN 0.431 nan 8.310 nan 0.000 0.529 116 P HA -0.065 nan 4.420 nan 0.000 0.216 116 P C 1.883 179.181 177.300 -0.003 0.000 1.150 116 P CA 0.723 63.821 63.100 -0.003 0.000 0.837 116 P CB -0.018 31.681 31.700 -0.001 0.000 0.786 117 R N -0.350 120.149 120.500 -0.002 0.000 2.091 117 R HA -0.135 4.204 4.340 -0.002 0.000 0.238 117 R C 2.462 178.760 176.300 -0.003 0.000 1.136 117 R CA 1.718 57.817 56.100 -0.002 0.000 0.959 117 R CB -1.925 28.374 30.300 -0.001 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.437 118 E N 0.272 120.470 120.200 -0.004 0.000 2.072 118 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 118 E C 2.186 178.780 176.600 -0.009 0.000 0.985 118 E CA 1.608 58.004 56.400 -0.006 0.000 0.801 118 E CB -0.356 29.340 29.700 -0.007 0.000 0.750 118 E HN 0.599 nan 8.360 nan 0.000 0.452 119 R N -0.437 120.058 120.500 -0.009 0.000 2.081 119 R HA -0.168 4.170 4.340 -0.002 0.000 0.235 119 R C 2.673 178.965 176.300 -0.013 0.000 1.131 119 R CA 2.009 58.101 56.100 -0.013 0.000 0.960 119 R CB -0.352 29.941 30.300 -0.012 0.000 0.856 119 R HN 0.254 nan 8.270 nan 0.000 0.436 120 Q N 0.701 120.496 119.800 -0.010 0.000 2.119 120 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 120 Q C 1.518 177.516 176.000 -0.003 0.000 0.972 120 Q CA 1.706 57.504 55.803 -0.009 0.000 0.847 120 Q CB -0.188 28.547 28.738 -0.005 0.000 0.903 120 Q HN 0.327 nan 8.270 nan 0.000 0.433 121 N N 0.207 118.907 118.700 -0.001 0.000 2.104 121 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 121 N C 1.333 176.845 175.510 0.003 0.000 1.024 121 N CA 1.305 54.356 53.050 0.002 0.000 0.853 121 N CB -0.097 38.391 38.487 0.001 0.000 1.008 121 N HN 0.292 nan 8.380 nan 0.000 0.424 122 K N 0.550 120.947 120.400 -0.006 0.000 2.148 122 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 122 K C 1.984 178.581 176.600 -0.006 0.000 1.050 122 K CA 0.416 56.695 56.287 -0.014 0.000 0.942 122 K CB -0.192 32.289 32.500 -0.032 0.000 0.724 122 K HN 0.024 nan 8.250 nan 0.000 0.446 123 V N 2.092 122.003 119.914 -0.004 0.000 2.287 123 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 123 V C 2.316 178.429 176.094 0.031 0.000 1.053 123 V CA 1.632 63.934 62.300 0.003 0.000 1.027 123 V CB -0.408 31.404 31.823 -0.019 0.000 0.646 123 V HN 0.244 nan 8.190 nan 0.000 0.447 124 L N -0.297 120.944 121.223 0.029 0.000 2.109 124 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 124 L C 2.579 179.481 176.870 0.053 0.000 1.086 124 L CA 1.729 56.594 54.840 0.042 0.000 0.760 124 L CB -0.590 41.486 42.059 0.030 0.000 0.910 124 L HN 0.438 nan 8.230 nan 0.000 0.437 125 E N 0.683 120.912 120.200 0.048 0.000 2.077 125 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 125 E C 2.187 178.859 176.600 0.120 0.000 0.989 125 E CA 1.293 57.734 56.400 0.070 0.000 0.800 125 E CB -0.167 29.561 29.700 0.048 0.000 0.746 125 E HN 0.435 nan 8.360 nan 0.000 0.452 126 G N 0.548 109.408 108.800 0.099 0.000 2.422 126 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 126 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 126 G C 1.642 176.671 174.900 0.215 0.000 1.146 126 G CA 0.930 46.126 45.100 0.159 0.000 0.769 126 G HN 0.241 nan 8.290 nan 0.000 0.547 127 V N 0.472 120.475 119.914 0.149 0.000 2.307 127 V HA -0.232 3.886 4.120 -0.002 0.000 0.245 127 V C 2.889 179.036 176.094 0.089 0.000 1.045 127 V CA 2.191 64.572 62.300 0.135 0.000 1.024 127 V CB -0.654 31.247 31.823 0.130 0.000 0.651 127 V HN 0.426 nan 8.190 nan 0.000 0.449 128 Q N -1.041 118.808 119.800 0.081 0.000 2.077 128 Q HA -0.285 4.054 4.340 -0.002 0.000 0.206 128 Q C 2.194 178.251 176.000 0.095 0.000 0.989 128 Q CA 2.514 58.349 55.803 0.053 0.000 0.853 128 Q CB -0.441 28.332 28.738 0.059 0.000 0.907 128 Q HN 0.780 nan 8.270 nan 0.000 0.418 129 Y N 0.940 121.268 120.300 0.048 0.000 2.097 129 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 129 Y C 2.104 178.041 175.900 0.061 0.000 1.152 129 Y CA 1.395 59.536 58.100 0.068 0.000 1.136 129 Y CB -0.460 38.093 38.460 0.154 0.000 0.975 129 Y HN -0.146 nan 8.280 nan 0.000 0.498 130 V N 0.754 120.681 119.914 0.021 0.000 2.287 130 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 130 V C 2.475 178.453 176.094 -0.193 0.000 1.053 130 V CA 2.186 64.427 62.300 -0.097 0.000 1.027 130 V CB -0.785 31.088 31.823 0.084 0.000 0.646 130 V HN 0.473 nan 8.190 nan 0.000 0.447 131 L N 0.434 121.582 121.223 -0.125 0.000 2.291 131 L HA -0.081 4.258 4.340 -0.002 0.000 0.214 131 L C 2.370 179.145 176.870 -0.158 0.000 1.120 131 L CA 1.694 56.440 54.840 -0.157 0.000 0.799 131 L CB -0.747 41.211 42.059 -0.168 0.000 0.925 131 L HN 0.577 nan 8.230 nan 0.000 0.446 132 T N -3.401 111.067 114.554 -0.142 0.000 3.060 132 T HA 0.216 4.565 4.350 -0.002 0.000 0.249 132 T C 0.712 175.332 174.700 -0.133 0.000 1.079 132 T CA -0.303 61.728 62.100 -0.115 0.000 1.013 132 T CB -0.187 68.641 68.868 -0.067 0.000 0.975 132 T HN 0.004 nan 8.240 nan 0.000 0.518 133 L N 2.283 123.386 121.223 -0.200 0.000 2.485 133 L HA 0.202 4.541 4.340 -0.002 0.000 0.275 133 L C 0.700 177.527 176.870 -0.071 0.000 1.207 133 L CA -0.139 54.611 54.840 -0.151 0.000 0.855 133 L CB 0.327 42.298 42.059 -0.146 0.000 1.114 133 L HN 0.287 nan 8.230 nan 0.000 0.485 134 E N 2.212 122.399 120.200 -0.021 0.000 2.390 134 E HA -0.019 4.330 4.350 -0.002 0.000 0.261 134 E C 0.598 177.237 176.600 0.066 0.000 1.076 134 E CA -0.295 56.110 56.400 0.008 0.000 0.905 134 E CB 0.762 30.474 29.700 0.019 0.000 0.984 134 E HN 0.557 nan 8.360 nan 0.000 0.427 135 E N 0.877 121.118 120.200 0.068 0.000 2.097 135 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 135 E C 2.066 178.779 176.600 0.187 0.000 1.000 135 E CA 1.860 58.345 56.400 0.143 0.000 0.804 135 E CB -0.038 29.720 29.700 0.097 0.000 0.740 135 E HN 0.524 nan 8.360 nan 0.000 0.454 136 S N 0.548 116.326 115.700 0.129 0.000 2.423 136 S HA -0.047 4.422 4.470 -0.002 0.000 0.231 136 S C 2.133 176.806 174.600 0.122 0.000 1.014 136 S CA 0.826 59.102 58.200 0.127 0.000 0.965 136 S CB -0.002 63.255 63.200 0.096 0.000 0.785 136 S HN 0.291 nan 8.310 nan 0.000 0.495 137 A N 0.698 123.586 122.820 0.113 0.000 1.970 137 A HA 0.223 4.542 4.320 -0.002 0.000 0.216 137 A C 1.849 179.510 177.584 0.128 0.000 1.170 137 A CA 0.916 53.011 52.037 0.097 0.000 0.645 137 A CB -0.790 18.249 19.000 0.064 0.000 0.816 137 A HN 0.565 nan 8.150 nan 0.000 0.447 138 F N 0.580 120.544 119.950 0.023 0.000 2.149 138 F HA 0.068 4.594 4.527 -0.002 0.000 0.294 138 F C 1.005 176.865 175.800 0.100 0.000 1.095 138 F CA 0.569 58.585 58.000 0.027 0.000 1.276 138 F CB -0.200 38.802 39.000 0.002 0.000 1.023 138 F HN 0.487 nan 8.300 nan 0.000 0.480 139 C N -1.415 117.842 119.300 -0.072 0.000 3.320 139 C HA 0.581 5.040 4.460 -0.002 0.000 0.335 139 C C -1.053 174.037 174.990 0.166 0.000 1.430 139 C CA -1.011 57.969 59.018 -0.064 0.000 1.271 139 C CB 0.872 28.553 27.740 -0.099 0.000 1.609 139 C HN 0.511 nan 8.230 nan 0.000 0.457 140 H N 0.038 119.168 119.070 0.100 0.000 2.466 140 H HA 0.656 5.211 4.556 -0.001 0.000 0.338 140 H C -1.643 173.778 175.328 0.154 0.000 1.091 140 H CA -0.204 55.909 56.048 0.109 0.000 1.207 140 H CB 1.172 30.962 29.762 0.045 0.000 1.466 140 H HN 0.811 nan 8.280 nan 0.000 0.493 141 Y N 4.550 124.473 120.300 -0.628 0.000 2.352 141 Y HA 0.395 4.944 4.550 -0.002 0.000 0.339 141 Y C -1.377 174.119 175.900 -0.674 0.000 0.992 141 Y CA -0.989 56.752 58.100 -0.598 0.000 1.100 141 Y CB 1.192 39.413 38.460 -0.398 0.000 1.192 141 Y HN 0.671 nan 8.280 nan 0.000 0.458 142 D N 6.033 125.852 120.400 -0.969 0.000 2.649 142 D HA 0.188 4.827 4.640 -0.002 0.000 0.249 142 D C -1.318 174.403 176.300 -0.965 0.000 1.112 142 D CA -0.745 52.763 54.000 -0.820 0.000 0.850 142 D CB 2.339 42.930 40.800 -0.349 0.000 1.399 142 D HN 0.500 nan 8.370 nan 0.000 0.503 143 K N 3.471 123.346 120.400 -0.875 0.000 2.281 143 K HA 0.440 4.759 4.320 -0.002 0.000 0.272 143 K C -0.380 176.014 176.600 -0.343 0.000 1.048 143 K CA -0.477 55.461 56.287 -0.582 0.000 0.898 143 K CB 0.515 32.750 32.500 -0.441 0.000 1.128 143 K HN 0.536 nan 8.250 nan 0.000 0.460 144 I N 0.875 121.287 120.570 -0.263 0.000 2.892 144 I HA 0.605 4.774 4.170 -0.002 0.000 0.306 144 I C -2.721 173.333 176.117 -0.105 0.000 1.078 144 I CA -3.404 57.802 61.300 -0.156 0.000 1.032 144 I CB 2.066 39.991 38.000 -0.125 0.000 1.229 144 I HN 0.371 nan 8.210 nan 0.000 0.435 145 P HA 0.402 nan 4.420 nan 0.000 0.267 145 P C -0.240 177.040 177.300 -0.033 0.000 1.205 145 P CA 0.280 63.359 63.100 -0.035 0.000 0.765 145 P CB 0.722 32.406 31.700 -0.026 0.000 0.828 146 G N 1.738 110.525 108.800 -0.022 0.000 2.340 146 G HA2 0.384 4.343 3.960 -0.002 0.000 0.298 146 G HA3 0.384 4.343 3.960 -0.002 0.000 0.298 146 G C -2.203 172.617 174.900 -0.134 0.000 1.498 146 G CA -0.657 44.408 45.100 -0.058 0.000 0.847 146 G HN 0.417 nan 8.290 nan 0.000 0.594 147 Q N -0.727 118.918 119.800 -0.259 0.000 2.456 147 Q HA 0.710 5.049 4.340 -0.002 0.000 0.283 147 Q C -0.941 174.768 176.000 -0.485 0.000 1.084 147 Q CA -0.876 54.534 55.803 -0.655 0.000 0.801 147 Q CB 3.148 31.696 28.738 -0.316 0.000 1.434 147 Q HN 0.481 nan 8.270 nan 0.000 0.419 148 L N 0.847 121.706 121.223 -0.607 0.000 2.330 148 L HA 0.739 5.078 4.340 -0.002 0.000 0.271 148 L C -0.363 176.487 176.870 -0.034 0.000 1.013 148 L CA -0.615 54.123 54.840 -0.169 0.000 0.816 148 L CB 2.010 44.048 42.059 -0.035 0.000 1.287 148 L HN 0.787 nan 8.230 nan 0.000 0.435 149 S N -0.122 115.579 115.700 0.002 0.000 2.618 149 S HA 0.557 5.026 4.470 -0.002 0.000 0.277 149 S C -1.052 173.566 174.600 0.030 0.000 1.138 149 S CA -1.234 56.990 58.200 0.039 0.000 0.844 149 S CB 1.935 65.151 63.200 0.026 0.000 1.127 149 S HN 0.449 nan 8.310 nan 0.000 0.474 150 K N 0.519 120.941 120.400 0.036 0.000 2.258 150 K HA 0.581 4.900 4.320 -0.002 0.000 0.264 150 K C 0.798 177.393 176.600 -0.007 0.000 1.007 150 K CA 0.032 56.334 56.287 0.025 0.000 0.941 150 K CB 0.304 32.816 32.500 0.019 0.000 0.966 150 K HN 0.717 nan 8.250 nan 0.000 0.480 151 I N 0.000 120.563 120.570 -0.012 0.000 2.984 151 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 151 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 151 I CB 0.000 38.003 38.000 0.005 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494