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 2pyb_1_D DATA FIRST_RESID 11 DATA SEQUENCE DDLDAIQLKL QELLASLHIF YSNLRGIHWN IKDTNFFVIH KKTQKLYEYI DATA SEQUENCE EKIIDIVAER SRMLGYDSEF RYSEFMKKSF IKELDIESTS NFLPSMESIV DATA SEQUENCE CSLTEILKNI FGMRKLIDTA GDYGTANIMD DIMSDLEKHL WMHKALLENC DATA SEQUENCE D 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.320 176.300 0.033 0.000 2.045 11 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 12 D N 1.719 122.143 120.400 0.040 0.000 2.261 12 D HA -0.034 4.605 4.640 -0.002 0.000 0.233 12 D C 0.804 177.166 176.300 0.102 0.000 1.348 12 D CA 1.005 55.039 54.000 0.057 0.000 0.886 12 D CB 0.396 41.218 40.800 0.038 0.000 1.227 12 D HN 0.328 nan 8.370 nan 0.000 0.498 13 L N -0.090 121.186 121.223 0.088 0.000 3.512 13 L HA -0.216 4.122 4.340 -0.002 0.000 0.446 13 L C 0.214 177.161 176.870 0.128 0.000 1.290 13 L CA 0.682 55.576 54.840 0.091 0.000 0.871 13 L CB -1.114 41.002 42.059 0.095 0.000 1.767 13 L HN 0.678 nan 8.230 nan 0.000 0.855 14 D N -0.869 119.610 120.400 0.132 0.000 2.380 14 D HA 0.155 4.794 4.640 -0.002 0.000 0.212 14 D C 1.761 178.065 176.300 0.007 0.000 1.021 14 D CA 0.967 55.071 54.000 0.172 0.000 0.884 14 D CB 0.352 41.277 40.800 0.208 0.000 1.001 14 D HN 0.439 nan 8.370 nan 0.000 0.506 15 A N 1.827 124.651 122.820 0.006 0.000 2.573 15 A HA -0.241 4.078 4.320 -0.002 0.000 0.211 15 A C 2.190 179.744 177.584 -0.050 0.000 1.231 15 A CA 2.605 54.633 52.037 -0.015 0.000 0.977 15 A CB -1.493 17.502 19.000 -0.008 0.000 0.761 15 A HN 0.410 nan 8.150 nan 0.000 0.549 16 I N -2.076 118.459 120.570 -0.059 0.000 2.850 16 I HA -0.196 3.972 4.170 -0.002 0.000 0.266 16 I C 2.283 178.323 176.117 -0.127 0.000 1.257 16 I CA 1.673 62.930 61.300 -0.072 0.000 1.465 16 I CB -0.790 37.178 38.000 -0.054 0.000 1.091 16 I HN 0.425 nan 8.210 nan 0.000 0.467 17 Q N 1.933 121.603 119.800 -0.217 0.000 2.049 17 Q HA -0.115 4.224 4.340 -0.002 0.000 0.198 17 Q C 2.160 177.973 176.000 -0.312 0.000 0.971 17 Q CA 1.593 57.144 55.803 -0.420 0.000 0.833 17 Q CB -0.376 27.770 28.738 -0.987 0.000 0.896 17 Q HN 0.516 nan 8.270 nan 0.000 0.434 18 L N 1.045 122.155 121.223 -0.189 0.000 2.353 18 L HA -0.101 4.238 4.340 -0.002 0.000 0.220 18 L C 1.852 178.692 176.870 -0.050 0.000 1.133 18 L CA 1.524 56.322 54.840 -0.069 0.000 0.798 18 L CB -0.107 41.948 42.059 -0.007 0.000 0.922 18 L HN 0.076 nan 8.230 nan 0.000 0.445 19 K N -1.689 118.674 120.400 -0.062 0.000 2.305 19 K HA -0.012 4.307 4.320 -0.002 0.000 0.199 19 K C 1.783 178.372 176.600 -0.019 0.000 1.047 19 K CA 0.268 56.535 56.287 -0.033 0.000 0.976 19 K CB 0.054 32.535 32.500 -0.030 0.000 0.765 19 K HN 0.147 nan 8.250 nan 0.000 0.474 20 L N 2.132 123.329 121.223 -0.042 0.000 2.046 20 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 20 L C 2.648 179.535 176.870 0.027 0.000 1.077 20 L CA 1.754 56.583 54.840 -0.017 0.000 0.747 20 L CB -0.881 41.147 42.059 -0.051 0.000 0.896 20 L HN 0.289 nan 8.230 nan 0.000 0.432 21 Q N -0.509 119.305 119.800 0.024 0.000 2.226 21 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 21 Q C 1.655 177.712 176.000 0.094 0.000 0.975 21 Q CA 1.637 57.482 55.803 0.070 0.000 0.866 21 Q CB -0.314 28.448 28.738 0.041 0.000 0.915 21 Q HN 0.591 nan 8.270 nan 0.000 0.440 22 E N 0.589 120.824 120.200 0.057 0.000 2.051 22 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 22 E C 2.060 178.719 176.600 0.098 0.000 0.991 22 E CA 1.267 57.705 56.400 0.063 0.000 0.799 22 E CB -0.042 29.671 29.700 0.023 0.000 0.748 22 E HN 0.324 nan 8.360 nan 0.000 0.449 23 L N 0.942 122.214 121.223 0.082 0.000 2.102 23 L HA -0.030 4.309 4.340 -0.002 0.000 0.202 23 L C 2.356 179.288 176.870 0.103 0.000 1.076 23 L CA 0.833 55.723 54.840 0.085 0.000 0.761 23 L CB -0.251 41.844 42.059 0.060 0.000 0.921 23 L HN 0.098 nan 8.230 nan 0.000 0.444 24 L N -0.500 120.791 121.223 0.113 0.000 2.137 24 L HA -0.277 4.062 4.340 -0.002 0.000 0.213 24 L C 2.309 179.327 176.870 0.246 0.000 1.085 24 L CA 1.782 56.716 54.840 0.156 0.000 0.760 24 L CB -0.354 41.815 42.059 0.184 0.000 0.893 24 L HN 0.369 nan 8.230 nan 0.000 0.434 25 A N -1.338 121.661 122.820 0.299 0.000 1.874 25 A HA -0.106 4.213 4.320 -0.002 0.000 0.214 25 A C 2.253 179.961 177.584 0.207 0.000 1.189 25 A CA 1.486 53.784 52.037 0.434 0.000 0.615 25 A CB -0.621 18.615 19.000 0.392 0.000 0.830 25 A HN 0.500 nan 8.150 nan 0.000 0.443 26 S N -0.281 115.519 115.700 0.165 0.000 2.522 26 S HA 0.034 4.502 4.470 -0.002 0.000 0.227 26 S C 1.488 176.158 174.600 0.116 0.000 0.986 26 S CA 0.597 58.878 58.200 0.135 0.000 0.929 26 S CB -0.096 63.181 63.200 0.129 0.000 0.769 26 S HN 0.302 nan 8.310 nan 0.000 0.529 27 L N 0.872 122.146 121.223 0.084 0.000 2.127 27 L HA 0.139 4.477 4.340 -0.002 0.000 0.203 27 L C 2.052 178.958 176.870 0.059 0.000 1.080 27 L CA 1.541 56.431 54.840 0.082 0.000 0.768 27 L CB -0.682 41.382 42.059 0.008 0.000 0.924 27 L HN 0.277 nan 8.230 nan 0.000 0.444 28 H N -1.038 117.957 119.070 -0.125 0.000 2.555 28 H HA 0.144 4.699 4.556 -0.001 0.000 0.269 28 H C 2.029 177.327 175.328 -0.050 0.000 0.988 28 H CA 0.800 56.735 56.048 -0.188 0.000 1.178 28 H CB 0.498 29.822 29.762 -0.729 0.000 1.373 28 H HN 0.280 nan 8.280 nan 0.000 0.588 29 I N -1.135 119.508 120.570 0.121 0.000 2.731 29 I HA -0.190 3.979 4.170 -0.002 0.000 0.260 29 I C 1.945 178.162 176.117 0.168 0.000 1.138 29 I CA 0.352 61.727 61.300 0.125 0.000 1.461 29 I CB -0.178 37.899 38.000 0.128 0.000 1.128 29 I HN 0.052 nan 8.210 nan 0.000 0.438 30 F N 0.978 120.944 119.950 0.028 0.000 2.456 30 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 30 F C 2.278 178.083 175.800 0.008 0.000 1.104 30 F CA 0.834 58.836 58.000 0.004 0.000 1.435 30 F CB -0.461 38.544 39.000 0.008 0.000 1.078 30 F HN 0.027 nan 8.300 nan 0.000 0.546 31 Y N 0.824 121.084 120.300 -0.066 0.000 2.060 31 Y HA -0.207 4.342 4.550 -0.002 0.000 0.276 31 Y C 2.612 178.356 175.900 -0.260 0.000 1.127 31 Y CA 2.264 60.256 58.100 -0.179 0.000 1.104 31 Y CB -1.041 37.373 38.460 -0.078 0.000 0.983 31 Y HN -0.047 nan 8.280 nan 0.000 0.483 32 S N 0.890 116.366 115.700 -0.374 0.000 2.507 32 S HA -0.121 4.348 4.470 -0.002 0.000 0.235 32 S C 1.569 175.940 174.600 -0.381 0.000 0.988 32 S CA 0.799 58.700 58.200 -0.499 0.000 0.944 32 S CB -0.351 62.711 63.200 -0.230 0.000 0.762 32 S HN 0.520 nan 8.310 nan 0.000 0.526 33 N N 1.701 120.243 118.700 -0.263 0.000 2.207 33 N HA 0.104 4.843 4.740 -0.002 0.000 0.182 33 N C 1.629 176.973 175.510 -0.276 0.000 1.020 33 N CA 0.628 53.571 53.050 -0.178 0.000 0.858 33 N CB -0.438 38.019 38.487 -0.051 0.000 0.991 33 N HN 0.329 nan 8.380 nan 0.000 0.427 34 L N 1.054 122.017 121.223 -0.432 0.000 2.013 34 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 34 L C 1.931 178.567 176.870 -0.390 0.000 1.073 34 L CA 1.312 55.900 54.840 -0.420 0.000 0.753 34 L CB -0.252 41.511 42.059 -0.493 0.000 0.890 34 L HN 0.071 nan 8.230 nan 0.000 0.432 35 R N -0.345 119.682 120.500 -0.788 0.000 2.346 35 R HA -0.028 4.311 4.340 -0.002 0.000 0.199 35 R C 1.716 177.431 176.300 -0.974 0.000 1.015 35 R CA 0.485 55.857 56.100 -1.213 0.000 1.058 35 R CB -0.186 29.071 30.300 -1.737 0.000 0.921 35 R HN 0.428 nan 8.270 nan 0.000 0.475 36 G N 0.057 108.600 108.800 -0.427 0.000 2.798 36 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.200 36 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.200 36 G C 1.271 176.171 174.900 -0.001 0.000 1.092 36 G CA -0.240 44.787 45.100 -0.122 0.000 0.800 36 G HN 0.069 nan 8.290 nan 0.000 0.566 37 I N 0.531 121.083 120.570 -0.029 0.000 2.179 37 I HA -0.173 3.995 4.170 -0.002 0.000 0.242 37 I C 2.495 178.672 176.117 0.099 0.000 1.088 37 I CA 1.511 62.842 61.300 0.052 0.000 1.357 37 I CB -0.227 37.793 38.000 0.033 0.000 1.051 37 I HN 0.206 nan 8.210 nan 0.000 0.409 38 H N -0.149 118.900 119.070 -0.035 0.000 2.422 38 H HA -0.220 4.335 4.556 -0.002 0.000 0.298 38 H C 1.724 177.210 175.328 0.264 0.000 1.098 38 H CA 1.897 57.976 56.048 0.051 0.000 1.315 38 H CB 0.072 29.801 29.762 -0.055 0.000 1.382 38 H HN 0.311 nan 8.280 nan 0.000 0.523 39 W N -0.077 121.250 121.300 0.044 0.000 2.588 39 W HA 0.125 4.786 4.660 0.001 0.000 0.277 39 W C 1.483 177.994 176.519 -0.014 0.000 1.221 39 W CA 0.221 57.558 57.345 -0.013 0.000 1.355 39 W CB -0.369 29.099 29.460 0.013 0.000 1.083 39 W HN 0.282 nan 8.180 nan 0.000 0.581 40 N N 1.203 120.043 118.700 0.234 0.000 2.409 40 N HA 0.015 4.754 4.740 -0.002 0.000 0.174 40 N C 1.007 176.578 175.510 0.102 0.000 1.037 40 N CA 0.337 53.468 53.050 0.134 0.000 0.898 40 N CB -0.109 38.449 38.487 0.119 0.000 1.010 40 N HN 0.117 nan 8.380 nan 0.000 0.445 41 I N 0.528 121.172 120.570 0.124 0.000 3.229 41 I HA -0.210 3.959 4.170 -0.002 0.000 0.341 41 I C -0.302 175.893 176.117 0.130 0.000 1.181 41 I CA 0.928 62.303 61.300 0.125 0.000 1.491 41 I CB -0.163 37.925 38.000 0.146 0.000 1.281 41 I HN -0.080 nan 8.210 nan 0.000 0.524 42 K N 4.064 124.502 120.400 0.063 0.000 2.897 42 K HA 0.423 4.741 4.320 -0.002 0.000 0.243 42 K C -1.415 175.161 176.600 -0.040 0.000 1.189 42 K CA -0.475 55.788 56.287 -0.040 0.000 1.032 42 K CB 1.016 33.463 32.500 -0.089 0.000 1.302 42 K HN 0.674 nan 8.250 nan 0.000 0.568 43 D N -1.141 119.269 120.400 0.015 0.000 2.636 43 D HA 0.316 4.955 4.640 -0.002 0.000 0.275 43 D C 0.865 177.174 176.300 0.015 0.000 1.130 43 D CA -0.401 53.596 54.000 -0.005 0.000 1.031 43 D CB 1.853 42.653 40.800 -0.000 0.000 1.451 43 D HN 0.065 nan 8.370 nan 0.000 0.505 44 T N -0.419 114.137 114.554 0.003 0.000 2.701 44 T HA -0.096 4.253 4.350 -0.002 0.000 0.263 44 T C 1.289 176.034 174.700 0.074 0.000 1.040 44 T CA 1.313 63.425 62.100 0.020 0.000 1.147 44 T CB -0.424 68.447 68.868 0.006 0.000 0.865 44 T HN 0.372 nan 8.240 nan 0.000 0.426 45 N N 1.273 120.009 118.700 0.060 0.000 2.137 45 N HA -0.082 4.657 4.740 -0.002 0.000 0.190 45 N C 1.143 176.727 175.510 0.124 0.000 1.017 45 N CA 0.871 53.964 53.050 0.071 0.000 0.859 45 N CB -0.676 37.823 38.487 0.020 0.000 1.002 45 N HN 0.288 nan 8.380 nan 0.000 0.428 46 F N 0.550 120.464 119.950 -0.061 0.000 2.652 46 F HA -0.531 3.995 4.527 -0.002 0.000 0.240 46 F C 1.599 177.381 175.800 -0.029 0.000 1.342 46 F CA 1.953 59.876 58.000 -0.129 0.000 1.809 46 F CB -1.444 37.352 39.000 -0.339 0.000 0.593 46 F HN 0.095 nan 8.300 nan 0.000 0.396 47 F N -0.220 119.633 119.950 -0.162 0.000 2.079 47 F HA -0.412 4.114 4.527 -0.002 0.000 0.296 47 F C 2.260 177.960 175.800 -0.167 0.000 1.084 47 F CA 2.099 59.986 58.000 -0.187 0.000 1.236 47 F CB -1.168 37.863 39.000 0.052 0.000 0.984 47 F HN 0.101 nan 8.300 nan 0.000 0.488 48 V N -0.233 119.736 119.914 0.091 0.000 2.239 48 V HA -0.256 3.863 4.120 -0.002 0.000 0.242 48 V C 1.958 178.016 176.094 -0.061 0.000 1.038 48 V CA 1.710 64.013 62.300 0.006 0.000 1.002 48 V CB -0.525 31.299 31.823 0.003 0.000 0.641 48 V HN 0.265 nan 8.190 nan 0.000 0.449 49 I N -0.179 120.351 120.570 -0.068 0.000 3.102 49 I HA -0.220 3.949 4.170 -0.002 0.000 0.278 49 I C 1.958 178.032 176.117 -0.072 0.000 1.316 49 I CA 1.434 62.693 61.300 -0.068 0.000 1.425 49 I CB -0.474 37.502 38.000 -0.040 0.000 1.073 49 I HN 0.486 nan 8.210 nan 0.000 0.503 50 H N -0.413 118.493 119.070 -0.274 0.000 2.553 50 H HA 0.155 4.709 4.556 -0.002 0.000 0.276 50 H C 2.010 177.316 175.328 -0.036 0.000 0.979 50 H CA 1.261 57.133 56.048 -0.292 0.000 1.268 50 H CB 0.264 29.564 29.762 -0.770 0.000 1.450 50 H HN 0.242 nan 8.280 nan 0.000 0.527 51 K N -0.085 120.214 120.400 -0.169 0.000 2.067 51 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 51 K C 1.943 178.403 176.600 -0.232 0.000 1.048 51 K CA 0.967 57.139 56.287 -0.193 0.000 0.954 51 K CB 0.206 32.641 32.500 -0.108 0.000 0.737 51 K HN -0.036 nan 8.250 nan 0.000 0.444 52 K N 1.136 121.424 120.400 -0.186 0.000 2.211 52 K HA -0.050 4.268 4.320 -0.002 0.000 0.203 52 K C 1.598 178.056 176.600 -0.237 0.000 1.050 52 K CA 1.617 57.776 56.287 -0.212 0.000 0.945 52 K CB -0.285 32.115 32.500 -0.165 0.000 0.732 52 K HN 0.011 nan 8.250 nan 0.000 0.451 53 T N 0.212 114.652 114.554 -0.189 0.000 2.896 53 T HA -0.103 4.245 4.350 -0.002 0.000 0.263 53 T C 1.641 176.051 174.700 -0.484 0.000 1.050 53 T CA 1.160 63.149 62.100 -0.186 0.000 1.140 53 T CB -0.136 68.727 68.868 -0.009 0.000 0.877 53 T HN 0.410 nan 8.240 nan 0.000 0.457 54 Q N 1.142 120.521 119.800 -0.702 0.000 2.084 54 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 54 Q C 2.183 177.464 176.000 -1.198 0.000 0.978 54 Q CA 1.354 56.268 55.803 -1.482 0.000 0.844 54 Q CB -0.094 28.045 28.738 -0.998 0.000 0.898 54 Q HN 0.356 nan 8.270 nan 0.000 0.426 55 K N -0.097 119.893 120.400 -0.683 0.000 2.515 55 K HA -0.063 4.256 4.320 -0.002 0.000 0.196 55 K C 1.731 177.931 176.600 -0.667 0.000 1.038 55 K CA 0.317 56.246 56.287 -0.597 0.000 0.967 55 K CB 0.149 32.341 32.500 -0.513 0.000 0.780 55 K HN 0.293 nan 8.250 nan 0.000 0.483 56 L N -0.187 120.702 121.223 -0.557 0.000 2.265 56 L HA -0.050 4.289 4.340 -0.002 0.000 0.195 56 L C 2.049 178.809 176.870 -0.184 0.000 1.083 56 L CA 0.346 54.938 54.840 -0.412 0.000 0.798 56 L CB -0.294 41.551 42.059 -0.357 0.000 0.989 56 L HN 0.236 nan 8.230 nan 0.000 0.472 57 Y N -0.407 119.756 120.300 -0.229 0.000 2.569 57 Y HA -0.141 4.408 4.550 -0.001 0.000 0.293 57 Y C 2.011 177.961 175.900 0.084 0.000 1.144 57 Y CA 0.985 59.014 58.100 -0.119 0.000 1.321 57 Y CB -0.935 37.322 38.460 -0.338 0.000 0.982 57 Y HN 0.293 nan 8.280 nan 0.000 0.558 58 E N -1.013 119.227 120.200 0.067 0.000 2.170 58 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 58 E C 1.012 177.757 176.600 0.242 0.000 0.981 58 E CA 0.578 57.087 56.400 0.182 0.000 0.830 58 E CB -0.140 29.553 29.700 -0.012 0.000 0.775 58 E HN 0.522 nan 8.360 nan 0.000 0.470 59 Y N -0.333 119.935 120.300 -0.053 0.000 2.448 59 Y HA 0.044 4.593 4.550 -0.002 0.000 0.289 59 Y C 1.805 177.720 175.900 0.024 0.000 1.114 59 Y CA 0.307 58.400 58.100 -0.012 0.000 1.235 59 Y CB 0.205 38.654 38.460 -0.018 0.000 1.045 59 Y HN 0.175 nan 8.280 nan 0.000 0.554 60 I N -2.215 118.467 120.570 0.187 0.000 3.793 60 I HA 0.137 4.306 4.170 -0.002 0.000 0.315 60 I C 1.699 177.829 176.117 0.022 0.000 1.275 60 I CA 0.490 61.871 61.300 0.135 0.000 1.214 60 I CB -0.634 37.487 38.000 0.202 0.000 1.018 60 I HN 0.071 nan 8.210 nan 0.000 0.439 61 E N 2.163 122.373 120.200 0.018 0.000 2.076 61 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 61 E C 1.870 178.387 176.600 -0.137 0.000 0.979 61 E CA 1.032 57.342 56.400 -0.150 0.000 0.807 61 E CB 0.058 29.739 29.700 -0.031 0.000 0.761 61 E HN 0.527 nan 8.360 nan 0.000 0.454 62 K N 0.087 120.442 120.400 -0.075 0.000 2.288 62 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 62 K C 1.816 178.380 176.600 -0.060 0.000 1.048 62 K CA 0.549 56.788 56.287 -0.081 0.000 0.956 62 K CB 0.158 32.591 32.500 -0.111 0.000 0.746 62 K HN 0.222 nan 8.250 nan 0.000 0.461 63 I N 0.910 121.459 120.570 -0.036 0.000 2.617 63 I HA -0.136 4.032 4.170 -0.002 0.000 0.256 63 I C 1.960 178.054 176.117 -0.037 0.000 1.167 63 I CA 1.164 62.457 61.300 -0.011 0.000 1.469 63 I CB -0.585 37.437 38.000 0.037 0.000 1.098 63 I HN 0.145 nan 8.210 nan 0.000 0.436 64 I N 0.752 121.263 120.570 -0.097 0.000 2.353 64 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 64 I C 2.219 178.283 176.117 -0.089 0.000 1.119 64 I CA 1.510 62.723 61.300 -0.145 0.000 1.417 64 I CB -0.209 37.570 38.000 -0.369 0.000 1.078 64 I HN 0.204 nan 8.210 nan 0.000 0.421 65 D N 1.423 121.772 120.400 -0.086 0.000 2.103 65 D HA -0.171 4.468 4.640 -0.002 0.000 0.199 65 D C 2.202 178.493 176.300 -0.015 0.000 0.978 65 D CA 1.369 55.345 54.000 -0.040 0.000 0.829 65 D CB -0.053 40.719 40.800 -0.047 0.000 0.981 65 D HN 0.436 nan 8.370 nan 0.000 0.464 66 I N -1.451 119.107 120.570 -0.020 0.000 2.226 66 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 66 I C 2.144 178.263 176.117 0.003 0.000 1.100 66 I CA 0.726 62.022 61.300 -0.007 0.000 1.374 66 I CB -0.814 37.180 38.000 -0.011 0.000 1.057 66 I HN -0.083 nan 8.210 nan 0.000 0.413 67 V N 2.013 121.928 119.914 0.002 0.000 2.453 67 V HA -0.306 3.813 4.120 -0.002 0.000 0.252 67 V C 3.064 179.172 176.094 0.024 0.000 1.068 67 V CA 2.170 64.477 62.300 0.012 0.000 1.070 67 V CB -0.995 30.837 31.823 0.015 0.000 0.664 67 V HN 0.653 nan 8.190 nan 0.000 0.461 68 A N -0.913 121.926 122.820 0.033 0.000 1.968 68 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 68 A C 2.119 179.732 177.584 0.048 0.000 1.169 68 A CA 1.409 53.480 52.037 0.057 0.000 0.638 68 A CB -0.359 18.688 19.000 0.077 0.000 0.812 68 A HN 0.606 nan 8.150 nan 0.000 0.446 69 E N -0.865 119.353 120.200 0.031 0.000 2.418 69 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 69 E C 2.055 178.671 176.600 0.026 0.000 1.026 69 E CA 0.662 57.078 56.400 0.028 0.000 0.862 69 E CB -0.018 29.692 29.700 0.016 0.000 0.799 69 E HN 0.601 nan 8.360 nan 0.000 0.518 70 R N 0.918 121.429 120.500 0.018 0.000 2.075 70 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 70 R C 2.258 178.565 176.300 0.012 0.000 1.126 70 R CA 1.764 57.870 56.100 0.010 0.000 0.963 70 R CB -0.513 29.785 30.300 -0.002 0.000 0.858 70 R HN 0.015 nan 8.270 nan 0.000 0.435 71 S N 0.327 116.037 115.700 0.016 0.000 2.378 71 S HA -0.190 4.279 4.470 -0.002 0.000 0.221 71 S C 2.007 176.664 174.600 0.095 0.000 1.037 71 S CA 1.296 59.516 58.200 0.035 0.000 1.069 71 S CB -0.335 62.904 63.200 0.064 0.000 1.006 71 S HN 0.442 nan 8.310 nan 0.000 0.423 72 R N 0.090 120.642 120.500 0.087 0.000 2.185 72 R HA -0.083 4.256 4.340 -0.002 0.000 0.247 72 R C 2.327 178.667 176.300 0.066 0.000 1.159 72 R CA 1.272 57.420 56.100 0.082 0.000 0.988 72 R CB -0.686 29.649 30.300 0.059 0.000 0.871 72 R HN 0.505 nan 8.270 nan 0.000 0.458 73 M N 0.399 120.030 119.600 0.052 0.000 2.073 73 M HA -0.183 4.296 4.480 -0.002 0.000 0.258 73 M C 2.296 178.626 176.300 0.050 0.000 1.070 73 M CA 1.717 57.041 55.300 0.040 0.000 1.103 73 M CB -0.987 31.629 32.600 0.028 0.000 1.321 73 M HN 0.089 nan 8.290 nan 0.000 0.405 74 L N -2.029 119.236 121.223 0.071 0.000 1.947 74 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 74 L C 2.189 179.129 176.870 0.116 0.000 1.098 74 L CA 1.458 56.356 54.840 0.097 0.000 0.767 74 L CB -1.115 41.017 42.059 0.121 0.000 0.891 74 L HN 0.461 nan 8.230 nan 0.000 0.436 75 G N -3.614 105.298 108.800 0.186 0.000 3.163 75 G HA2 0.067 4.026 3.960 -0.002 0.000 0.152 75 G HA3 0.067 4.026 3.960 -0.002 0.000 0.152 75 G C -0.242 174.717 174.900 0.097 0.000 1.379 75 G CA -0.403 44.760 45.100 0.105 0.000 0.789 75 G HN 0.018 nan 8.290 nan 0.000 0.960 76 Y N 2.083 122.389 120.300 0.009 0.000 2.550 76 Y HA 0.358 4.907 4.550 -0.002 0.000 0.343 76 Y C -0.081 175.828 175.900 0.016 0.000 1.245 76 Y CA 0.061 58.167 58.100 0.010 0.000 1.462 76 Y CB 0.583 39.050 38.460 0.012 0.000 1.340 76 Y HN -0.066 nan 8.280 nan 0.000 0.604 77 D N 0.993 121.477 120.400 0.141 0.000 2.460 77 D HA 0.124 4.763 4.640 -0.002 0.000 0.232 77 D C -0.171 176.200 176.300 0.120 0.000 1.079 77 D CA -0.258 53.802 54.000 0.100 0.000 0.864 77 D CB 1.221 42.048 40.800 0.045 0.000 1.048 77 D HN 0.419 nan 8.370 nan 0.000 0.523 78 S N 1.917 117.694 115.700 0.129 0.000 2.560 78 S HA -0.055 4.413 4.470 -0.002 0.000 0.276 78 S C 0.350 175.026 174.600 0.126 0.000 1.350 78 S CA 0.084 58.361 58.200 0.128 0.000 1.024 78 S CB 0.788 64.067 63.200 0.132 0.000 0.864 78 S HN 0.454 nan 8.310 nan 0.000 0.536 79 E N 0.760 121.008 120.200 0.079 0.000 2.243 79 E HA 0.570 4.919 4.350 -0.002 0.000 0.260 79 E C -0.124 176.515 176.600 0.066 0.000 0.985 79 E CA -0.591 55.779 56.400 -0.050 0.000 0.858 79 E CB 0.730 30.302 29.700 -0.214 0.000 1.210 79 E HN 0.650 nan 8.360 nan 0.000 0.411 80 F N -1.255 118.567 119.950 -0.214 0.000 3.087 80 F HA 0.467 4.993 4.527 -0.003 0.000 0.371 80 F C 0.189 175.672 175.800 -0.528 0.000 1.144 80 F CA -0.783 57.101 58.000 -0.193 0.000 1.030 80 F CB 0.048 39.000 39.000 -0.080 0.000 1.366 80 F HN 0.104 nan 8.300 nan 0.000 0.522 81 R N 0.646 120.559 120.500 -0.980 0.000 2.694 81 R HA 0.158 4.496 4.340 -0.002 0.000 0.268 81 R C 0.119 175.873 176.300 -0.910 0.000 1.061 81 R CA -0.066 55.496 56.100 -0.896 0.000 1.133 81 R CB 0.472 30.366 30.300 -0.677 0.000 1.020 81 R HN 0.249 nan 8.270 nan 0.000 0.475 82 Y N -0.383 119.815 120.300 -0.170 0.000 2.397 82 Y HA -0.109 4.440 4.550 -0.001 0.000 0.292 82 Y C 2.536 178.426 175.900 -0.017 0.000 1.115 82 Y CA 0.723 58.849 58.100 0.044 0.000 1.208 82 Y CB -0.375 38.163 38.460 0.129 0.000 1.046 82 Y HN 0.612 nan 8.280 nan 0.000 0.552 83 S N 0.421 116.145 115.700 0.041 0.000 2.387 83 S HA -0.269 4.200 4.470 -0.002 0.000 0.230 83 S C 1.620 176.200 174.600 -0.033 0.000 1.035 83 S CA 1.660 59.868 58.200 0.014 0.000 1.014 83 S CB -0.278 62.901 63.200 -0.034 0.000 0.836 83 S HN 0.580 nan 8.310 nan 0.000 0.466 84 E N -1.435 118.655 120.200 -0.182 0.000 2.359 84 E HA 0.141 4.490 4.350 -0.002 0.000 0.187 84 E C 0.086 176.588 176.600 -0.164 0.000 1.081 84 E CA -0.096 56.179 56.400 -0.209 0.000 0.929 84 E CB 0.083 29.590 29.700 -0.322 0.000 1.086 84 E HN 0.536 nan 8.360 nan 0.000 0.462 85 F N -0.518 119.472 119.950 0.067 0.000 2.495 85 F HA 0.129 4.655 4.527 -0.003 0.000 0.272 85 F C 1.617 177.481 175.800 0.107 0.000 0.919 85 F CA 0.076 58.139 58.000 0.105 0.000 1.178 85 F CB -0.263 38.832 39.000 0.157 0.000 1.030 85 F HN 0.048 nan 8.300 nan 0.000 0.777 86 M N -0.102 119.683 119.600 0.308 0.000 2.781 86 M HA 0.184 4.663 4.480 -0.002 0.000 0.208 86 M C 0.763 177.146 176.300 0.139 0.000 1.231 86 M CA 1.053 56.471 55.300 0.196 0.000 1.029 86 M CB -0.033 32.665 32.600 0.163 0.000 1.753 86 M HN 0.223 nan 8.290 nan 0.000 0.448 87 K N 0.354 120.837 120.400 0.138 0.000 2.937 87 K HA 0.115 4.434 4.320 -0.002 0.000 0.194 87 K C 1.307 177.962 176.600 0.092 0.000 1.589 87 K CA -0.113 56.229 56.287 0.091 0.000 1.303 87 K CB 0.571 33.104 32.500 0.055 0.000 1.864 87 K HN 0.103 nan 8.250 nan 0.000 0.608 88 K N 1.374 121.839 120.400 0.107 0.000 2.103 88 K HA 0.051 4.370 4.320 -0.002 0.000 0.204 88 K C 1.119 177.798 176.600 0.132 0.000 1.052 88 K CA 0.446 56.791 56.287 0.097 0.000 0.945 88 K CB -0.377 32.182 32.500 0.099 0.000 0.722 88 K HN 0.055 nan 8.250 nan 0.000 0.443 89 S N 0.440 116.255 115.700 0.191 0.000 2.558 89 S HA -0.025 4.444 4.470 -0.002 0.000 0.287 89 S C 0.240 174.995 174.600 0.257 0.000 1.321 89 S CA -0.305 58.020 58.200 0.208 0.000 1.048 89 S CB 0.104 63.427 63.200 0.205 0.000 0.844 89 S HN 0.305 nan 8.310 nan 0.000 0.512 90 F N 4.577 124.557 119.950 0.051 0.000 2.750 90 F HA 0.483 5.009 4.527 -0.002 0.000 0.297 90 F C -0.282 175.527 175.800 0.015 0.000 1.138 90 F CA -0.545 57.472 58.000 0.028 0.000 1.346 90 F CB 0.157 39.168 39.000 0.018 0.000 0.965 90 F HN 0.426 nan 8.300 nan 0.000 0.514 91 I N 1.229 121.874 120.570 0.125 0.000 2.644 91 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 91 I C -1.006 175.147 176.117 0.061 0.000 1.180 91 I CA -0.774 60.541 61.300 0.025 0.000 1.040 91 I CB 2.381 40.394 38.000 0.023 0.000 1.255 91 I HN -0.085 nan 8.210 nan 0.000 0.422 92 K N 4.312 124.728 120.400 0.026 0.000 2.185 92 K HA 0.537 4.856 4.320 -0.002 0.000 0.240 92 K C -0.604 176.017 176.600 0.034 0.000 0.983 92 K CA -0.939 55.370 56.287 0.038 0.000 0.873 92 K CB 1.569 34.080 32.500 0.018 0.000 1.118 92 K HN 0.477 nan 8.250 nan 0.000 0.441 93 E N 1.163 121.384 120.200 0.035 0.000 2.409 93 E HA 0.101 4.450 4.350 -0.002 0.000 0.257 93 E C -0.398 176.204 176.600 0.004 0.000 1.150 93 E CA -0.128 56.287 56.400 0.026 0.000 0.942 93 E CB 0.435 30.151 29.700 0.026 0.000 0.979 93 E HN 0.231 nan 8.360 nan 0.000 0.447 94 L N 1.357 122.580 121.223 0.000 0.000 2.322 94 L HA 0.313 4.652 4.340 -0.002 0.000 0.279 94 L C 0.352 177.218 176.870 -0.007 0.000 1.036 94 L CA -0.959 53.871 54.840 -0.018 0.000 0.807 94 L CB 0.944 42.997 42.059 -0.010 0.000 1.226 94 L HN 0.560 nan 8.230 nan 0.000 0.433 95 D N 1.619 122.008 120.400 -0.019 0.000 2.274 95 D HA 0.052 4.691 4.640 -0.002 0.000 0.256 95 D C 0.687 176.999 176.300 0.021 0.000 1.274 95 D CA -0.120 53.879 54.000 -0.001 0.000 0.998 95 D CB 0.616 41.409 40.800 -0.012 0.000 1.139 95 D HN 0.328 nan 8.370 nan 0.000 0.540 96 I N 1.075 121.665 120.570 0.033 0.000 3.838 96 I HA 0.091 4.260 4.170 -0.002 0.000 0.320 96 I C 0.860 177.022 176.117 0.076 0.000 1.429 96 I CA 0.274 61.606 61.300 0.053 0.000 1.223 96 I CB -2.722 35.304 38.000 0.044 0.000 1.147 96 I HN 0.649 nan 8.210 nan 0.000 0.410 97 E N 0.587 120.839 120.200 0.087 0.000 3.900 97 E HA -0.398 3.951 4.350 -0.002 0.000 0.233 97 E C 0.167 176.872 176.600 0.174 0.000 1.517 97 E CA 1.247 57.748 56.400 0.168 0.000 2.421 97 E CB -1.181 28.703 29.700 0.308 0.000 2.116 97 E HN 0.163 nan 8.360 nan 0.000 0.445 98 S N -1.415 114.446 115.700 0.270 0.000 2.699 98 S HA 0.219 4.688 4.470 -0.002 0.000 0.277 98 S C -0.440 174.212 174.600 0.088 0.000 1.062 98 S CA 0.971 59.275 58.200 0.173 0.000 1.116 98 S CB 0.693 64.017 63.200 0.207 0.000 0.977 98 S HN 0.749 nan 8.310 nan 0.000 0.498 99 T N -0.605 113.975 114.554 0.043 0.000 2.658 99 T HA 0.321 4.670 4.350 -0.002 0.000 0.306 99 T C 0.398 174.897 174.700 -0.336 0.000 1.544 99 T CA -0.162 61.841 62.100 -0.161 0.000 0.991 99 T CB 0.774 69.505 68.868 -0.228 0.000 1.774 99 T HN -0.126 nan 8.240 nan 0.000 0.479 100 S N 1.352 116.859 115.700 -0.322 0.000 2.336 100 S HA 0.034 4.503 4.470 -0.002 0.000 0.216 100 S C 1.111 175.395 174.600 -0.527 0.000 1.032 100 S CA 0.807 58.846 58.200 -0.269 0.000 0.973 100 S CB -0.419 62.710 63.200 -0.118 0.000 0.888 100 S HN 0.782 nan 8.310 nan 0.000 0.455 101 N N 0.340 118.699 118.700 -0.568 0.000 2.405 101 N HA 0.329 5.068 4.740 -0.002 0.000 0.269 101 N C -1.332 173.581 175.510 -0.994 0.000 1.249 101 N CA -0.115 52.633 53.050 -0.503 0.000 0.974 101 N CB 0.270 38.625 38.487 -0.220 0.000 1.204 101 N HN 0.154 nan 8.380 nan 0.000 0.565 102 F N -0.635 119.327 119.950 0.019 0.000 3.152 102 F HA 0.291 4.817 4.527 -0.003 0.000 0.367 102 F C 0.942 176.749 175.800 0.011 0.000 1.272 102 F CA -0.717 57.292 58.000 0.014 0.000 1.172 102 F CB 0.801 39.810 39.000 0.015 0.000 1.552 102 F HN 0.407 nan 8.300 nan 0.000 0.616 103 L N 3.259 124.568 121.223 0.143 0.000 2.127 103 L HA -0.001 4.338 4.340 -0.002 0.000 0.211 103 L C -0.911 176.012 176.870 0.088 0.000 1.089 103 L CA 0.834 55.727 54.840 0.089 0.000 0.757 103 L CB -0.507 41.585 42.059 0.054 0.000 0.899 103 L HN 0.308 nan 8.230 nan 0.000 0.434 104 P HA 0.014 nan 4.420 nan 0.000 0.275 104 P C 0.766 178.093 177.300 0.045 0.000 1.266 104 P CA 0.074 63.210 63.100 0.060 0.000 0.793 104 P CB 1.150 32.879 31.700 0.049 0.000 1.074 105 S N 1.196 116.907 115.700 0.018 0.000 2.433 105 S HA -0.224 4.245 4.470 -0.002 0.000 0.270 105 S C 1.229 175.827 174.600 -0.002 0.000 1.068 105 S CA 2.054 60.256 58.200 0.003 0.000 1.375 105 S CB -1.230 61.962 63.200 -0.013 0.000 1.255 105 S HN 0.631 nan 8.310 nan 0.000 0.442 106 M N 0.947 120.529 119.600 -0.030 0.000 2.356 106 M HA 0.262 4.741 4.480 -0.002 0.000 0.348 106 M C -0.420 175.857 176.300 -0.038 0.000 1.595 106 M CA 0.611 55.880 55.300 -0.052 0.000 1.095 106 M CB 0.151 32.695 32.600 -0.093 0.000 1.963 106 M HN 0.281 nan 8.290 nan 0.000 0.459 107 E N 2.483 122.691 120.200 0.014 0.000 2.869 107 E HA 0.093 4.442 4.350 -0.002 0.000 0.207 107 E C 1.037 177.703 176.600 0.110 0.000 0.986 107 E CA 0.184 56.649 56.400 0.110 0.000 1.131 107 E CB 0.398 30.180 29.700 0.137 0.000 1.098 107 E HN 1.133 nan 8.360 nan 0.000 0.459 108 S N 1.668 117.382 115.700 0.024 0.000 2.733 108 S HA -0.440 4.029 4.470 -0.002 0.000 0.417 108 S C 1.957 176.624 174.600 0.113 0.000 1.280 108 S CA 2.269 60.499 58.200 0.051 0.000 1.932 108 S CB -1.589 61.636 63.200 0.041 0.000 1.640 108 S HN 0.659 nan 8.310 nan 0.000 0.483 109 I N 0.048 120.707 120.570 0.148 0.000 2.479 109 I HA -0.096 4.073 4.170 -0.002 0.000 0.258 109 I C 1.970 178.077 176.117 -0.017 0.000 1.165 109 I CA 2.010 63.370 61.300 0.100 0.000 1.422 109 I CB -0.395 37.717 38.000 0.185 0.000 1.087 109 I HN 0.436 nan 8.210 nan 0.000 0.441 110 V N -0.221 119.727 119.914 0.057 0.000 2.854 110 V HA 0.062 4.181 4.120 -0.002 0.000 0.236 110 V C 1.360 177.450 176.094 -0.006 0.000 1.157 110 V CA 0.447 62.774 62.300 0.044 0.000 1.187 110 V CB 0.263 32.145 31.823 0.098 0.000 0.949 110 V HN 0.474 nan 8.190 nan 0.000 0.488 111 C N 1.503 120.799 119.300 -0.008 0.000 3.057 111 C HA 0.487 4.946 4.460 -0.002 0.000 0.563 111 C C 1.635 176.561 174.990 -0.106 0.000 1.129 111 C CA 0.319 59.304 59.018 -0.054 0.000 1.284 111 C CB -2.022 25.689 27.740 -0.048 0.000 1.532 111 C HN 0.581 nan 8.230 nan 0.000 0.631 112 S N -0.284 115.309 115.700 -0.179 0.000 3.102 112 S HA 0.127 4.595 4.470 -0.002 0.000 0.265 112 S C 1.327 175.607 174.600 -0.534 0.000 1.072 112 S CA -0.098 57.894 58.200 -0.347 0.000 0.946 112 S CB -0.066 62.909 63.200 -0.376 0.000 0.901 112 S HN 0.531 nan 8.310 nan 0.000 0.437 113 L N 1.913 122.842 121.223 -0.490 0.000 2.179 113 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 113 L C 2.345 179.102 176.870 -0.189 0.000 1.096 113 L CA 1.119 55.733 54.840 -0.376 0.000 0.779 113 L CB -0.867 41.086 42.059 -0.176 0.000 0.922 113 L HN 0.268 nan 8.230 nan 0.000 0.443 114 T N -0.594 113.871 114.554 -0.148 0.000 2.685 114 T HA -0.296 4.053 4.350 -0.002 0.000 0.268 114 T C 1.805 176.448 174.700 -0.095 0.000 1.034 114 T CA 1.955 63.999 62.100 -0.093 0.000 1.149 114 T CB -0.102 68.717 68.868 -0.082 0.000 0.860 114 T HN 0.384 nan 8.240 nan 0.000 0.449 115 E N 0.257 120.381 120.200 -0.126 0.000 2.122 115 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 115 E C 2.139 178.719 176.600 -0.035 0.000 0.977 115 E CA 0.526 56.866 56.400 -0.100 0.000 0.820 115 E CB -0.120 29.478 29.700 -0.171 0.000 0.770 115 E HN 0.595 nan 8.360 nan 0.000 0.462 116 I N -0.366 120.168 120.570 -0.059 0.000 2.361 116 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 116 I C 1.746 177.881 176.117 0.031 0.000 1.133 116 I CA 1.381 62.677 61.300 -0.006 0.000 1.413 116 I CB -0.283 37.686 38.000 -0.051 0.000 1.073 116 I HN 0.093 nan 8.210 nan 0.000 0.424 117 L N 0.230 121.461 121.223 0.013 0.000 2.131 117 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 117 L C 2.608 179.544 176.870 0.109 0.000 1.092 117 L CA 1.193 56.067 54.840 0.057 0.000 0.759 117 L CB -0.754 41.323 42.059 0.030 0.000 0.903 117 L HN 0.228 nan 8.230 nan 0.000 0.435 118 K N 0.242 120.679 120.400 0.061 0.000 1.991 118 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 118 K C 1.714 178.427 176.600 0.187 0.000 1.045 118 K CA 1.380 57.717 56.287 0.084 0.000 0.937 118 K CB -0.804 31.707 32.500 0.018 0.000 0.720 118 K HN 0.441 nan 8.250 nan 0.000 0.438 119 N N 1.105 119.895 118.700 0.150 0.000 2.027 119 N HA -0.254 4.485 4.740 -0.002 0.000 0.200 119 N C 1.895 177.481 175.510 0.127 0.000 1.042 119 N CA 1.601 54.737 53.050 0.144 0.000 0.871 119 N CB -0.385 38.181 38.487 0.132 0.000 1.063 119 N HN 0.072 nan 8.380 nan 0.000 0.438 120 I N 0.832 121.470 120.570 0.112 0.000 2.208 120 I HA -0.234 3.934 4.170 -0.002 0.000 0.245 120 I C 1.886 178.061 176.117 0.097 0.000 1.097 120 I CA 1.101 62.451 61.300 0.082 0.000 1.363 120 I CB -0.667 37.374 38.000 0.068 0.000 1.051 120 I HN 0.144 nan 8.210 nan 0.000 0.413 121 F N 1.582 121.537 119.950 0.009 0.000 2.032 121 F HA -0.235 4.291 4.527 -0.002 0.000 0.297 121 F C 2.384 178.185 175.800 0.003 0.000 1.125 121 F CA 2.550 60.552 58.000 0.004 0.000 1.202 121 F CB -1.255 37.750 39.000 0.008 0.000 0.958 121 F HN 0.169 nan 8.300 nan 0.000 0.491 122 G N 0.495 109.447 108.800 0.253 0.000 2.553 122 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.218 122 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.218 122 G C 1.688 176.586 174.900 -0.003 0.000 1.195 122 G CA 1.159 46.334 45.100 0.124 0.000 0.779 122 G HN 0.518 nan 8.290 nan 0.000 0.577 123 M N 0.215 119.820 119.600 0.009 0.000 2.800 123 M HA -0.226 4.253 4.480 -0.002 0.000 0.271 123 M C 2.838 179.099 176.300 -0.065 0.000 1.059 123 M CA 2.564 57.850 55.300 -0.022 0.000 1.071 123 M CB -0.334 32.261 32.600 -0.009 0.000 1.227 123 M HN 0.259 nan 8.290 nan 0.000 0.505 124 R N 0.007 120.455 120.500 -0.085 0.000 2.323 124 R HA -0.324 4.015 4.340 -0.002 0.000 0.259 124 R C 2.288 178.504 176.300 -0.140 0.000 1.104 124 R CA 2.596 58.623 56.100 -0.122 0.000 0.961 124 R CB -1.095 29.102 30.300 -0.172 0.000 0.929 124 R HN 0.531 nan 8.270 nan 0.000 0.457 125 K N 0.565 120.861 120.400 -0.173 0.000 2.020 125 K HA -0.188 4.131 4.320 -0.002 0.000 0.212 125 K C 2.064 178.610 176.600 -0.089 0.000 1.050 125 K CA 1.570 57.769 56.287 -0.147 0.000 0.929 125 K CB -0.220 32.193 32.500 -0.145 0.000 0.714 125 K HN 0.084 nan 8.250 nan 0.000 0.443 126 L N 1.741 122.925 121.223 -0.066 0.000 2.187 126 L HA -0.117 4.222 4.340 -0.002 0.000 0.213 126 L C 1.796 178.646 176.870 -0.034 0.000 1.100 126 L CA 1.510 56.325 54.840 -0.040 0.000 0.765 126 L CB -0.318 41.721 42.059 -0.032 0.000 0.904 126 L HN 0.259 nan 8.230 nan 0.000 0.437 127 I N -1.018 119.524 120.570 -0.046 0.000 2.584 127 I HA -0.090 4.079 4.170 -0.002 0.000 0.255 127 I C 1.311 177.402 176.117 -0.043 0.000 1.145 127 I CA 0.840 62.121 61.300 -0.031 0.000 1.462 127 I CB -0.314 37.662 38.000 -0.040 0.000 1.102 127 I HN 0.156 nan 8.210 nan 0.000 0.433 128 D N 0.661 121.011 120.400 -0.083 0.000 2.346 128 D HA -0.064 4.575 4.640 -0.002 0.000 0.248 128 D C 1.296 177.553 176.300 -0.073 0.000 1.173 128 D CA 1.054 54.984 54.000 -0.117 0.000 0.878 128 D CB 0.132 40.848 40.800 -0.140 0.000 0.919 128 D HN 0.460 nan 8.370 nan 0.000 0.513 129 T N -5.020 109.516 114.554 -0.031 0.000 3.550 129 T HA 0.222 4.571 4.350 -0.002 0.000 0.261 129 T C 1.939 176.656 174.700 0.029 0.000 0.990 129 T CA 0.361 62.458 62.100 -0.005 0.000 1.142 129 T CB -0.767 68.093 68.868 -0.014 0.000 1.173 129 T HN -0.083 nan 8.240 nan 0.000 0.405 130 A N 1.738 124.573 122.820 0.025 0.000 2.245 130 A HA 0.434 4.753 4.320 -0.002 0.000 0.217 130 A C 1.890 179.516 177.584 0.069 0.000 1.171 130 A CA 1.272 53.331 52.037 0.037 0.000 0.688 130 A CB -1.725 17.288 19.000 0.022 0.000 0.781 130 A HN 2.021 nan 8.150 nan 0.000 0.479 131 G N -0.713 108.165 108.800 0.131 0.000 2.326 131 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.286 131 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.286 131 G C -0.256 174.758 174.900 0.189 0.000 1.096 131 G CA 0.330 45.566 45.100 0.227 0.000 1.003 131 G HN 0.519 nan 8.290 nan 0.000 0.503 132 D N -0.261 120.281 120.400 0.236 0.000 2.607 132 D HA 0.323 4.962 4.640 -0.002 0.000 0.318 132 D C 1.226 177.671 176.300 0.242 0.000 1.212 132 D CA -0.797 53.300 54.000 0.161 0.000 0.861 132 D CB 0.025 40.866 40.800 0.069 0.000 1.064 132 D HN 0.200 nan 8.370 nan 0.000 0.500 133 Y N 0.363 120.653 120.300 -0.017 0.000 2.315 133 Y HA -0.025 4.524 4.550 -0.002 0.000 0.288 133 Y C 2.425 178.316 175.900 -0.016 0.000 1.154 133 Y CA 1.169 59.258 58.100 -0.018 0.000 1.229 133 Y CB -0.743 37.708 38.460 -0.015 0.000 0.980 133 Y HN 0.342 nan 8.280 nan 0.000 0.540 134 G N -1.291 107.601 108.800 0.153 0.000 2.408 134 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.217 134 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.217 134 G C 1.780 176.710 174.900 0.049 0.000 1.150 134 G CA 1.372 46.517 45.100 0.076 0.000 0.776 134 G HN 0.346 nan 8.290 nan 0.000 0.542 135 T N 1.623 116.204 114.554 0.045 0.000 2.732 135 T HA 0.070 4.419 4.350 -0.002 0.000 0.261 135 T C 2.858 177.563 174.700 0.008 0.000 1.040 135 T CA 1.439 63.549 62.100 0.017 0.000 1.145 135 T CB -0.419 68.452 68.868 0.006 0.000 0.866 135 T HN 0.324 nan 8.240 nan 0.000 0.427 136 A N 1.956 124.779 122.820 0.005 0.000 1.978 136 A HA -0.167 4.151 4.320 -0.002 0.000 0.220 136 A C 2.101 179.676 177.584 -0.016 0.000 1.170 136 A CA 2.063 54.086 52.037 -0.023 0.000 0.636 136 A CB -0.958 18.005 19.000 -0.062 0.000 0.810 136 A HN 0.539 nan 8.150 nan 0.000 0.448 137 N N 0.260 118.964 118.700 0.006 0.000 2.205 137 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 137 N C 1.303 176.817 175.510 0.006 0.000 1.015 137 N CA 2.138 55.194 53.050 0.009 0.000 0.862 137 N CB -0.371 38.135 38.487 0.031 0.000 0.986 137 N HN 0.629 nan 8.380 nan 0.000 0.429 138 I N -3.822 116.753 120.570 0.008 0.000 3.339 138 I HA 0.196 4.365 4.170 -0.002 0.000 0.285 138 I C 1.964 178.086 176.117 0.008 0.000 1.201 138 I CA 0.283 61.588 61.300 0.008 0.000 1.434 138 I CB -0.342 37.663 38.000 0.009 0.000 1.152 138 I HN -0.087 nan 8.210 nan 0.000 0.443 139 M N 1.670 121.272 119.600 0.003 0.000 2.065 139 M HA -0.198 4.281 4.480 -0.002 0.000 0.259 139 M C 1.837 178.140 176.300 0.006 0.000 1.071 139 M CA 2.107 57.409 55.300 0.004 0.000 1.109 139 M CB -1.245 31.351 32.600 -0.006 0.000 1.313 139 M HN 0.473 nan 8.290 nan 0.000 0.408 140 D N 0.055 120.451 120.400 -0.007 0.000 2.392 140 D HA -0.158 4.481 4.640 -0.002 0.000 0.228 140 D C 1.367 177.669 176.300 0.003 0.000 1.003 140 D CA 0.691 54.686 54.000 -0.008 0.000 0.917 140 D CB -0.111 40.670 40.800 -0.031 0.000 0.890 140 D HN 0.210 nan 8.370 nan 0.000 0.532 141 D N -0.578 119.827 120.400 0.008 0.000 2.271 141 D HA -0.063 4.576 4.640 -0.002 0.000 0.206 141 D C 1.768 178.083 176.300 0.026 0.000 0.967 141 D CA 0.411 54.419 54.000 0.013 0.000 0.867 141 D CB 0.159 40.966 40.800 0.012 0.000 0.960 141 D HN 0.178 nan 8.370 nan 0.000 0.509 142 I N 0.489 121.078 120.570 0.033 0.000 2.500 142 I HA -0.074 4.095 4.170 -0.002 0.000 0.252 142 I C 2.351 178.504 176.117 0.059 0.000 1.142 142 I CA 0.549 61.880 61.300 0.052 0.000 1.451 142 I CB -1.012 37.020 38.000 0.053 0.000 1.093 142 I HN 0.124 nan 8.210 nan 0.000 0.430 143 M N 0.257 119.886 119.600 0.048 0.000 2.132 143 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 143 M C 2.435 178.762 176.300 0.045 0.000 1.065 143 M CA 1.427 56.760 55.300 0.055 0.000 1.122 143 M CB -0.479 32.157 32.600 0.059 0.000 1.365 143 M HN 0.127 nan 8.290 nan 0.000 0.411 144 S N 0.447 116.165 115.700 0.030 0.000 2.356 144 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 144 S C 1.485 176.088 174.600 0.004 0.000 1.032 144 S CA 1.362 59.570 58.200 0.014 0.000 1.005 144 S CB -0.477 62.727 63.200 0.006 0.000 0.867 144 S HN 0.475 nan 8.310 nan 0.000 0.449 145 D N 1.772 122.185 120.400 0.021 0.000 2.327 145 D HA -0.160 4.479 4.640 -0.002 0.000 0.205 145 D C 1.898 178.192 176.300 -0.011 0.000 1.036 145 D CA 1.515 55.532 54.000 0.029 0.000 0.897 145 D CB -0.425 40.439 40.800 0.107 0.000 1.117 145 D HN 0.296 nan 8.370 nan 0.000 0.471 146 L N 0.333 121.627 121.223 0.117 0.000 2.187 146 L HA -0.149 4.190 4.340 -0.002 0.000 0.213 146 L C 2.552 179.487 176.870 0.108 0.000 1.100 146 L CA 0.993 55.940 54.840 0.178 0.000 0.765 146 L CB -0.602 41.544 42.059 0.146 0.000 0.904 146 L HN 0.151 nan 8.230 nan 0.000 0.437 147 E N 0.708 120.947 120.200 0.065 0.000 2.085 147 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 147 E C 2.202 178.883 176.600 0.135 0.000 0.994 147 E CA 1.250 57.700 56.400 0.084 0.000 0.801 147 E CB -0.003 29.732 29.700 0.059 0.000 0.743 147 E HN 0.459 nan 8.360 nan 0.000 0.453 148 K N -0.060 120.388 120.400 0.079 0.000 2.147 148 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 148 K C 1.887 178.644 176.600 0.261 0.000 1.049 148 K CA 0.931 57.364 56.287 0.242 0.000 0.936 148 K CB -0.097 32.465 32.500 0.104 0.000 0.722 148 K HN 0.256 nan 8.250 nan 0.000 0.446 149 H N 0.497 119.703 119.070 0.227 0.000 2.546 149 H HA -0.023 4.532 4.556 -0.002 0.000 0.277 149 H C 1.895 177.367 175.328 0.239 0.000 1.004 149 H CA 0.571 56.743 56.048 0.208 0.000 1.231 149 H CB -0.028 29.832 29.762 0.162 0.000 1.382 149 H HN 0.220 nan 8.280 nan 0.000 0.580 150 L N -0.585 120.810 121.223 0.286 0.000 2.062 150 L HA -0.048 4.291 4.340 -0.002 0.000 0.202 150 L C 2.606 179.612 176.870 0.226 0.000 1.079 150 L CA 1.015 55.979 54.840 0.206 0.000 0.755 150 L CB -0.398 41.751 42.059 0.150 0.000 0.913 150 L HN 0.221 nan 8.230 nan 0.000 0.445 151 W N 1.596 122.949 121.300 0.088 0.000 2.290 151 W HA -0.339 4.321 4.660 -0.002 0.000 0.328 151 W C 2.275 178.834 176.519 0.066 0.000 1.272 151 W CA 2.636 60.016 57.345 0.058 0.000 1.262 151 W CB -0.705 28.772 29.460 0.028 0.000 1.151 151 W HN 0.172 nan 8.180 nan 0.000 0.473 152 M N -0.279 118.874 119.600 -0.744 0.000 2.088 152 M HA -0.303 4.176 4.480 -0.002 0.000 0.256 152 M C 2.027 177.985 176.300 -0.569 0.000 1.071 152 M CA 2.466 57.140 55.300 -1.043 0.000 1.097 152 M CB -1.368 30.831 32.600 -0.668 0.000 1.315 152 M HN 0.139 nan 8.290 nan 0.000 0.406 153 H N 0.194 119.131 119.070 -0.222 0.000 2.270 153 H HA -0.044 4.511 4.556 -0.002 0.000 0.299 153 H C 1.512 176.785 175.328 -0.091 0.000 1.077 153 H CA 1.392 57.370 56.048 -0.117 0.000 1.294 153 H CB -0.221 29.526 29.762 -0.025 0.000 1.371 153 H HN 0.261 nan 8.280 nan 0.000 0.491 154 K N 0.379 120.814 120.400 0.058 0.000 2.664 154 K HA 0.059 4.378 4.320 -0.002 0.000 0.193 154 K C 1.075 177.674 176.600 -0.002 0.000 1.028 154 K CA 0.478 56.791 56.287 0.044 0.000 1.005 154 K CB 0.280 32.826 32.500 0.077 0.000 0.815 154 K HN 0.300 nan 8.250 nan 0.000 0.496 155 A N -0.000 122.761 122.820 -0.098 0.000 2.382 155 A HA 0.178 4.496 4.320 -0.002 0.000 0.228 155 A C 1.569 179.087 177.584 -0.109 0.000 1.217 155 A CA -0.141 51.832 52.037 -0.107 0.000 0.923 155 A CB 0.196 19.049 19.000 -0.245 0.000 0.979 155 A HN 0.179 nan 8.150 nan 0.000 0.515 156 L N -0.464 120.686 121.223 -0.120 0.000 2.418 156 L HA 0.086 4.425 4.340 -0.002 0.000 0.218 156 L C 1.774 178.616 176.870 -0.046 0.000 1.125 156 L CA 0.554 55.333 54.840 -0.102 0.000 0.835 156 L CB -0.072 41.913 42.059 -0.123 0.000 0.953 156 L HN 0.399 nan 8.230 nan 0.000 0.454 157 L N -2.116 119.094 121.223 -0.021 0.000 3.260 157 L HA 0.384 4.723 4.340 -0.002 0.000 0.171 157 L C -0.055 176.820 176.870 0.007 0.000 1.315 157 L CA -0.142 54.699 54.840 0.002 0.000 0.886 157 L CB 0.222 42.295 42.059 0.023 0.000 1.431 157 L HN -0.150 nan 8.230 nan 0.000 0.583 158 E N -0.427 119.784 120.200 0.019 0.000 2.388 158 E HA 0.177 4.526 4.350 -0.002 0.000 0.282 158 E C -0.818 175.806 176.600 0.041 0.000 1.026 158 E CA -0.467 55.949 56.400 0.027 0.000 0.820 158 E CB 1.158 30.873 29.700 0.024 0.000 1.226 158 E HN 0.299 nan 8.360 nan 0.000 0.432 159 N N 1.389 120.120 118.700 0.052 0.000 1.992 159 N HA -0.088 4.651 4.740 -0.002 0.000 0.177 159 N C 0.660 176.202 175.510 0.054 0.000 1.128 159 N CA 0.985 54.075 53.050 0.068 0.000 0.961 159 N CB -0.574 37.954 38.487 0.068 0.000 0.990 159 N HN 0.727 nan 8.380 nan 0.000 0.458 160 C N -2.942 116.383 119.300 0.043 0.000 0.168 160 C HA -0.154 4.305 4.460 -0.002 0.000 0.017 160 C C 0.095 175.103 174.990 0.029 0.000 0.171 160 C CA 0.290 59.326 59.018 0.030 0.000 0.499 160 C CB -2.330 25.426 27.740 0.026 0.000 3.212 160 C HN 1.314 nan 8.230 nan 0.000 1.118 161 D N 0.000 120.412 120.400 0.020 0.000 6.856 161 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 161 D CA 0.000 54.008 54.000 0.013 0.000 0.868 161 D CB 0.000 40.807 40.800 0.012 0.000 0.688 161 D HN 0.000 nan 8.370 nan 0.000 0.683