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 2zso_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 L N 3.762 124.906 121.223 -0.131 0.000 2.439 2 L HA 0.551 4.838 4.340 -0.087 0.000 0.269 2 L C 1.100 177.873 176.870 -0.161 0.000 1.179 2 L CA 0.874 55.495 54.840 -0.365 0.000 0.828 2 L CB 1.427 42.794 42.059 -1.154 0.000 1.106 2 L HN 0.943 nan 8.230 nan 0.000 0.467 3 S N 1.010 116.625 115.700 -0.142 0.000 2.624 3 S HA 0.190 4.608 4.470 -0.087 0.000 0.263 3 S C 0.904 175.554 174.600 0.083 0.000 1.287 3 S CA -0.607 57.590 58.200 -0.006 0.000 0.990 3 S CB 0.807 63.994 63.200 -0.022 0.000 0.950 3 S HN 0.595 nan 8.310 nan 0.000 0.561 4 E N 1.508 121.802 120.200 0.157 0.000 2.110 4 E HA -0.082 4.216 4.350 -0.087 0.000 0.193 4 E C 2.158 178.851 176.600 0.156 0.000 0.988 4 E CA 1.504 58.035 56.400 0.217 0.000 0.804 4 E CB -1.113 28.670 29.700 0.139 0.000 0.745 4 E HN 0.901 nan 8.360 nan 0.000 0.458 5 G N 1.214 110.058 108.800 0.073 0.000 2.440 5 G HA2 -0.286 3.622 3.960 -0.087 0.000 0.218 5 G HA3 -0.286 3.622 3.960 -0.087 0.000 0.218 5 G C 1.481 176.394 174.900 0.022 0.000 1.154 5 G CA 0.835 45.960 45.100 0.042 0.000 0.767 5 G HN 0.296 nan 8.290 nan 0.000 0.552 6 E N -0.341 119.833 120.200 -0.043 0.000 2.051 6 E HA -0.145 4.153 4.350 -0.087 0.000 0.192 6 E C 2.221 178.768 176.600 -0.088 0.000 0.991 6 E CA 0.926 57.246 56.400 -0.133 0.000 0.799 6 E CB -0.234 29.300 29.700 -0.278 0.000 0.748 6 E HN 0.721 nan 8.360 nan 0.000 0.449 7 W N 1.384 122.700 121.300 0.026 0.000 2.363 7 W HA -0.190 4.415 4.660 -0.092 0.000 0.296 7 W C 2.571 179.123 176.519 0.055 0.000 1.212 7 W CA 0.813 58.178 57.345 0.033 0.000 1.260 7 W CB -0.067 29.406 29.460 0.022 0.000 1.131 7 W HN 0.174 nan 8.180 nan 0.000 0.530 8 Q N 0.544 120.506 119.800 0.270 0.000 2.124 8 Q HA -0.208 4.080 4.340 -0.087 0.000 0.202 8 Q C 2.094 178.209 176.000 0.193 0.000 0.977 8 Q CA 1.534 57.456 55.803 0.199 0.000 0.850 8 Q CB -0.376 28.436 28.738 0.123 0.000 0.901 8 Q HN 0.369 nan 8.270 nan 0.000 0.429 9 L N -0.556 120.754 121.223 0.145 0.000 2.046 9 L HA -0.195 4.092 4.340 -0.087 0.000 0.208 9 L C 2.361 179.374 176.870 0.238 0.000 1.077 9 L CA 0.800 55.732 54.840 0.153 0.000 0.747 9 L CB -0.427 41.676 42.059 0.073 0.000 0.896 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 V N 0.167 120.214 119.914 0.222 0.000 2.287 10 V HA -0.300 3.768 4.120 -0.087 0.000 0.248 10 V C 2.269 178.556 176.094 0.322 0.000 1.053 10 V CA 1.790 64.256 62.300 0.277 0.000 1.027 10 V CB -0.363 31.612 31.823 0.254 0.000 0.646 10 V HN 0.369 nan 8.190 nan 0.000 0.447 11 L N -1.050 120.358 121.223 0.308 0.000 2.313 11 L HA -0.067 4.221 4.340 -0.087 0.000 0.214 11 L C 2.429 179.445 176.870 0.243 0.000 1.119 11 L CA 1.000 56.007 54.840 0.277 0.000 0.809 11 L CB -0.637 41.551 42.059 0.216 0.000 0.933 11 L HN 0.436 nan 8.230 nan 0.000 0.449 12 H N -0.465 118.695 119.070 0.150 0.000 2.357 12 H HA -0.145 4.359 4.556 -0.088 0.000 0.301 12 H C 2.148 177.509 175.328 0.056 0.000 1.082 12 H CA 1.805 57.909 56.048 0.093 0.000 1.342 12 H CB 0.126 29.939 29.762 0.085 0.000 1.389 12 H HN 0.028 nan 8.280 nan 0.000 0.511 13 V N 0.226 120.211 119.914 0.119 0.000 2.453 13 V HA -0.174 3.894 4.120 -0.087 0.000 0.247 13 V C 2.107 178.109 176.094 -0.154 0.000 1.048 13 V CA 1.700 63.981 62.300 -0.033 0.000 1.049 13 V CB -0.537 31.385 31.823 0.166 0.000 0.672 13 V HN 0.695 nan 8.190 nan 0.000 0.457 14 W N 0.479 121.706 121.300 -0.122 0.000 2.374 14 W HA -0.189 4.421 4.660 -0.083 0.000 0.288 14 W C 2.283 178.678 176.519 -0.207 0.000 1.218 14 W CA 1.733 58.984 57.345 -0.155 0.000 1.245 14 W CB -0.269 29.152 29.460 -0.065 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.545 15 A N 0.649 123.398 122.820 -0.118 0.000 2.019 15 A HA -0.202 4.065 4.320 -0.087 0.000 0.219 15 A C 1.936 179.317 177.584 -0.338 0.000 1.164 15 A CA 1.444 53.368 52.037 -0.188 0.000 0.644 15 A CB -0.537 18.379 19.000 -0.140 0.000 0.805 15 A HN 0.087 nan 8.150 nan 0.000 0.449 16 K N -0.209 119.905 120.400 -0.476 0.000 2.155 16 K HA 0.002 4.270 4.320 -0.087 0.000 0.203 16 K C 1.883 178.125 176.600 -0.597 0.000 1.052 16 K CA 1.077 57.030 56.287 -0.557 0.000 0.948 16 K CB -0.800 31.153 32.500 -0.911 0.000 0.728 16 K HN 0.369 nan 8.250 nan 0.000 0.448 17 V N 1.963 121.366 119.914 -0.852 0.000 2.358 17 V HA -0.184 3.884 4.120 -0.087 0.000 0.246 17 V C 1.889 177.497 176.094 -0.811 0.000 1.047 17 V CA 1.593 63.181 62.300 -1.186 0.000 1.035 17 V CB -0.441 30.323 31.823 -1.765 0.000 0.658 17 V HN 0.364 nan 8.190 nan 0.000 0.452 18 E N 0.222 120.047 120.200 -0.625 0.000 2.472 18 E HA -0.087 4.211 4.350 -0.087 0.000 0.200 18 E C 2.091 178.571 176.600 -0.200 0.000 1.046 18 E CA 0.789 56.983 56.400 -0.343 0.000 0.871 18 E CB -0.172 29.397 29.700 -0.218 0.000 0.806 18 E HN 0.622 nan 8.360 nan 0.000 0.533 19 A N 1.325 124.030 122.820 -0.191 0.000 2.119 19 A HA -0.105 4.162 4.320 -0.087 0.000 0.217 19 A C 1.002 178.561 177.584 -0.041 0.000 1.153 19 A CA 0.907 52.889 52.037 -0.091 0.000 0.692 19 A CB 0.360 19.322 19.000 -0.064 0.000 0.799 19 A HN 0.094 nan 8.150 nan 0.000 0.458 20 D N -1.421 118.962 120.400 -0.029 0.000 3.118 20 D HA 0.242 4.830 4.640 -0.087 0.000 0.259 20 D C 0.648 177.001 176.300 0.088 0.000 1.292 20 D CA -0.194 53.838 54.000 0.053 0.000 0.784 20 D CB 0.088 40.956 40.800 0.113 0.000 1.413 20 D HN -0.121 nan 8.370 nan 0.000 0.583 21 V N 1.214 121.104 119.914 -0.041 0.000 2.295 21 V HA -0.180 3.888 4.120 -0.087 0.000 0.246 21 V C 2.623 178.721 176.094 0.008 0.000 1.049 21 V CA 2.283 64.534 62.300 -0.080 0.000 1.024 21 V CB -0.658 31.122 31.823 -0.072 0.000 0.648 21 V HN 0.538 nan 8.190 nan 0.000 0.447 22 A N 0.405 123.232 122.820 0.011 0.000 1.933 22 A HA -0.066 4.201 4.320 -0.087 0.000 0.218 22 A C 2.386 179.970 177.584 0.001 0.000 1.175 22 A CA 1.881 53.922 52.037 0.007 0.000 0.628 22 A CB -1.088 17.914 19.000 0.004 0.000 0.814 22 A HN 0.538 nan 8.150 nan 0.000 0.444 23 G N -1.398 107.405 108.800 0.006 0.000 2.403 23 G HA2 -0.160 3.748 3.960 -0.087 0.000 0.216 23 G HA3 -0.160 3.748 3.960 -0.087 0.000 0.216 23 G C 1.362 176.211 174.900 -0.085 0.000 1.154 23 G CA 1.155 46.222 45.100 -0.055 0.000 0.784 23 G HN 0.673 nan 8.290 nan 0.000 0.538 24 H N 0.177 119.181 119.070 -0.110 0.000 2.353 24 H HA 0.025 4.529 4.556 -0.088 0.000 0.300 24 H C 2.825 178.089 175.328 -0.106 0.000 1.090 24 H CA 1.455 57.429 56.048 -0.124 0.000 1.327 24 H CB -0.257 29.403 29.762 -0.170 0.000 1.383 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 G N -0.066 108.757 108.800 0.039 0.000 2.408 25 G HA2 -0.249 3.658 3.960 -0.087 0.000 0.217 25 G HA3 -0.249 3.658 3.960 -0.087 0.000 0.217 25 G C 1.464 176.316 174.900 -0.079 0.000 1.150 25 G CA 0.563 45.652 45.100 -0.018 0.000 0.776 25 G HN 0.397 nan 8.290 nan 0.000 0.542 26 Q N 0.107 119.857 119.800 -0.083 0.000 2.050 26 Q HA -0.099 4.189 4.340 -0.087 0.000 0.202 26 Q C 2.230 178.145 176.000 -0.141 0.000 0.980 26 Q CA 1.452 57.182 55.803 -0.123 0.000 0.840 26 Q CB -0.072 28.608 28.738 -0.097 0.000 0.898 26 Q HN 0.323 nan 8.270 nan 0.000 0.424 27 D N 0.447 120.776 120.400 -0.118 0.000 2.117 27 D HA -0.121 4.467 4.640 -0.087 0.000 0.197 27 D C 1.809 178.041 176.300 -0.114 0.000 0.987 27 D CA 0.983 54.914 54.000 -0.115 0.000 0.829 27 D CB -0.108 40.619 40.800 -0.123 0.000 0.961 27 D HN 0.242 nan 8.370 nan 0.000 0.460 28 I N 0.358 120.870 120.570 -0.097 0.000 2.252 28 I HA -0.194 3.923 4.170 -0.087 0.000 0.245 28 I C 2.332 178.326 176.117 -0.204 0.000 1.102 28 I CA 0.607 61.854 61.300 -0.089 0.000 1.385 28 I CB -0.067 37.916 38.000 -0.029 0.000 1.064 28 I HN -0.035 nan 8.210 nan 0.000 0.414 29 L N 0.275 121.311 121.223 -0.312 0.000 2.093 29 L HA -0.196 4.092 4.340 -0.087 0.000 0.208 29 L C 2.495 178.855 176.870 -0.850 0.000 1.085 29 L CA 1.364 55.800 54.840 -0.673 0.000 0.755 29 L CB -0.429 41.203 42.059 -0.711 0.000 0.904 29 L HN 0.219 nan 8.230 nan 0.000 0.435 30 I N -0.343 119.969 120.570 -0.430 0.000 2.179 30 I HA -0.310 3.807 4.170 -0.087 0.000 0.242 30 I C 2.838 178.847 176.117 -0.181 0.000 1.088 30 I CA 1.234 62.389 61.300 -0.241 0.000 1.357 30 I CB -0.325 37.593 38.000 -0.138 0.000 1.051 30 I HN 0.231 nan 8.210 nan 0.000 0.409 31 R N 1.009 121.405 120.500 -0.174 0.000 2.091 31 R HA -0.228 4.060 4.340 -0.087 0.000 0.238 31 R C 2.358 178.589 176.300 -0.115 0.000 1.136 31 R CA 1.539 57.553 56.100 -0.142 0.000 0.959 31 R CB -0.334 29.887 30.300 -0.132 0.000 0.856 31 R HN 0.217 nan 8.270 nan 0.000 0.437 32 L N 0.126 121.263 121.223 -0.143 0.000 1.989 32 L HA -0.167 4.121 4.340 -0.087 0.000 0.211 32 L C 1.825 178.742 176.870 0.078 0.000 1.071 32 L CA 1.849 56.668 54.840 -0.036 0.000 0.749 32 L CB -0.593 41.386 42.059 -0.133 0.000 0.890 32 L HN 0.136 nan 8.230 nan 0.000 0.431 33 F N 0.072 120.011 119.950 -0.019 0.000 2.186 33 F HA -0.088 4.385 4.527 -0.090 0.000 0.299 33 F C 2.385 178.140 175.800 -0.076 0.000 1.090 33 F CA 1.042 59.021 58.000 -0.036 0.000 1.307 33 F CB -0.981 37.974 39.000 -0.075 0.000 1.019 33 F HN 0.133 nan 8.300 nan 0.000 0.489 34 K N -0.313 120.135 120.400 0.080 0.000 2.062 34 K HA -0.060 4.208 4.320 -0.087 0.000 0.205 34 K C 2.175 178.697 176.600 -0.130 0.000 1.051 34 K CA 1.512 57.781 56.287 -0.030 0.000 0.941 34 K CB -0.345 32.119 32.500 -0.059 0.000 0.719 34 K HN 0.040 nan 8.250 nan 0.000 0.440 35 S N -0.143 115.435 115.700 -0.205 0.000 2.428 35 S HA -0.036 4.382 4.470 -0.087 0.000 0.230 35 S C 0.325 174.438 174.600 -0.813 0.000 1.014 35 S CA 0.696 58.603 58.200 -0.489 0.000 0.957 35 S CB -0.005 62.884 63.200 -0.519 0.000 0.784 35 S HN 0.306 nan 8.310 nan 0.000 0.499 36 H N -0.486 118.464 119.070 -0.201 0.000 2.651 36 H HA 0.237 4.746 4.556 -0.078 0.000 0.252 36 H C -2.498 172.762 175.328 -0.115 0.000 1.365 36 H CA -1.524 54.349 56.048 -0.291 0.000 1.539 36 H CB 1.076 30.487 29.762 -0.584 0.000 1.621 36 H HN 0.106 nan 8.280 nan 0.000 0.526 37 P HA -0.175 nan 4.420 nan 0.000 0.222 37 P C 1.755 179.075 177.300 0.032 0.000 1.147 37 P CA 0.996 64.105 63.100 0.016 0.000 0.790 37 P CB 0.431 32.122 31.700 -0.015 0.000 0.780 38 E N 0.045 120.260 120.200 0.025 0.000 2.267 38 E HA -0.195 4.103 4.350 -0.087 0.000 0.197 38 E C 1.407 178.042 176.600 0.058 0.000 0.998 38 E CA 2.071 58.506 56.400 0.059 0.000 0.830 38 E CB -1.645 28.113 29.700 0.096 0.000 0.751 38 E HN 0.332 nan 8.360 nan 0.000 0.491 39 T N -0.261 114.292 114.554 -0.003 0.000 2.857 39 T HA -0.107 4.191 4.350 -0.087 0.000 0.266 39 T C 2.018 176.940 174.700 0.371 0.000 1.048 39 T CA 0.978 63.178 62.100 0.167 0.000 1.139 39 T CB -0.440 68.594 68.868 0.277 0.000 0.874 39 T HN 0.151 nan 8.240 nan 0.000 0.455 40 L N 1.804 123.119 121.223 0.154 0.000 2.131 40 L HA 0.090 4.378 4.340 -0.087 0.000 0.210 40 L C 2.416 179.310 176.870 0.039 0.000 1.092 40 L CA 1.956 56.657 54.840 -0.231 0.000 0.759 40 L CB -0.937 40.815 42.059 -0.513 0.000 0.903 40 L HN 0.315 nan 8.230 nan 0.000 0.435 41 E N -0.618 119.634 120.200 0.087 0.000 2.338 41 E HA -0.172 4.126 4.350 -0.087 0.000 0.197 41 E C 1.741 178.416 176.600 0.125 0.000 1.007 41 E CA 0.786 57.243 56.400 0.095 0.000 0.849 41 E CB -0.033 29.723 29.700 0.093 0.000 0.774 41 E HN 0.299 nan 8.360 nan 0.000 0.506 42 K N -0.305 120.199 120.400 0.174 0.000 2.432 42 K HA -0.001 4.267 4.320 -0.087 0.000 0.196 42 K C -0.378 176.147 176.600 -0.124 0.000 1.038 42 K CA 0.306 56.617 56.287 0.040 0.000 0.986 42 K CB 0.060 32.588 32.500 0.046 0.000 0.782 42 K HN 0.141 nan 8.250 nan 0.000 0.485 43 F N 1.429 121.396 119.950 0.029 0.000 2.308 43 F HA 0.143 4.618 4.527 -0.086 0.000 0.370 43 F C 1.021 176.757 175.800 -0.107 0.000 1.100 43 F CA -0.735 57.234 58.000 -0.052 0.000 1.108 43 F CB 1.204 40.240 39.000 0.060 0.000 1.293 43 F HN -0.162 nan 8.300 nan 0.000 0.478 44 D N 1.253 121.666 120.400 0.021 0.000 2.182 44 D HA -0.174 4.413 4.640 -0.087 0.000 0.201 44 D C 2.282 178.560 176.300 -0.038 0.000 0.986 44 D CA 1.111 55.109 54.000 -0.003 0.000 0.847 44 D CB -0.035 40.749 40.800 -0.027 0.000 0.942 44 D HN 0.468 nan 8.370 nan 0.000 0.467 45 R N -0.788 119.603 120.500 -0.183 0.000 2.127 45 R HA -0.120 4.167 4.340 -0.087 0.000 0.238 45 R C 0.920 177.022 176.300 -0.329 0.000 1.134 45 R CA 1.122 56.971 56.100 -0.418 0.000 0.975 45 R CB -0.001 29.779 30.300 -0.866 0.000 0.865 45 R HN 0.137 nan 8.270 nan 0.000 0.447 46 F N -0.509 119.468 119.950 0.045 0.000 2.767 46 F HA 0.191 4.664 4.527 -0.090 0.000 0.323 46 F C 1.281 176.916 175.800 -0.276 0.000 1.091 46 F CA -0.313 57.581 58.000 -0.177 0.000 1.192 46 F CB 0.313 39.109 39.000 -0.340 0.000 1.056 46 F HN -0.039 nan 8.300 nan 0.000 0.571 47 K N 0.955 121.380 120.400 0.042 0.000 2.504 47 K HA -0.130 4.138 4.320 -0.087 0.000 0.195 47 K C 1.509 178.105 176.600 -0.006 0.000 1.036 47 K CA 1.403 57.681 56.287 -0.016 0.000 0.984 47 K CB -0.765 31.747 32.500 0.020 0.000 0.788 47 K HN 0.414 nan 8.250 nan 0.000 0.488 48 H N 0.834 119.914 119.070 0.016 0.000 2.546 48 H HA 0.085 4.589 4.556 -0.087 0.000 0.277 48 H C 0.191 175.526 175.328 0.011 0.000 1.004 48 H CA -0.026 56.030 56.048 0.013 0.000 1.231 48 H CB -0.373 29.401 29.762 0.020 0.000 1.382 48 H HN 0.139 nan 8.280 nan 0.000 0.580 49 L N 2.119 123.082 121.223 -0.434 0.000 2.313 49 L HA 0.140 4.428 4.340 -0.087 0.000 0.282 49 L C 0.751 177.535 176.870 -0.142 0.000 1.092 49 L CA -0.287 54.372 54.840 -0.303 0.000 0.831 49 L CB 1.089 42.941 42.059 -0.344 0.000 1.159 49 L HN 0.000 nan 8.230 nan 0.000 0.442 50 K N 0.973 121.331 120.400 -0.071 0.000 2.412 50 K HA 0.187 4.455 4.320 -0.087 0.000 0.202 50 K C 0.485 177.064 176.600 -0.034 0.000 1.102 50 K CA 0.227 56.489 56.287 -0.042 0.000 1.027 50 K CB 0.990 33.482 32.500 -0.013 0.000 0.931 50 K HN 0.726 nan 8.250 nan 0.000 0.557 51 T N -2.901 111.633 114.554 -0.034 0.000 2.906 51 T HA 0.299 4.597 4.350 -0.087 0.000 0.295 51 T C 0.933 175.616 174.700 -0.029 0.000 1.075 51 T CA -0.740 61.344 62.100 -0.026 0.000 1.005 51 T CB 2.679 71.536 68.868 -0.017 0.000 1.136 51 T HN 0.012 nan 8.240 nan 0.000 0.498 52 E N 0.746 120.930 120.200 -0.026 0.000 2.110 52 E HA -0.084 4.214 4.350 -0.087 0.000 0.193 52 E C 2.222 178.804 176.600 -0.030 0.000 0.988 52 E CA 1.327 57.710 56.400 -0.028 0.000 0.804 52 E CB -0.508 29.173 29.700 -0.032 0.000 0.745 52 E HN 0.780 nan 8.360 nan 0.000 0.458 53 A N 1.063 123.868 122.820 -0.025 0.000 1.908 53 A HA -0.247 4.020 4.320 -0.087 0.000 0.218 53 A C 1.924 179.498 177.584 -0.017 0.000 1.181 53 A CA 1.765 53.790 52.037 -0.020 0.000 0.627 53 A CB -0.537 18.454 19.000 -0.014 0.000 0.818 53 A HN 0.356 nan 8.150 nan 0.000 0.445 54 E N -0.636 119.555 120.200 -0.016 0.000 2.077 54 E HA -0.191 4.106 4.350 -0.087 0.000 0.193 54 E C 2.106 178.689 176.600 -0.030 0.000 0.989 54 E CA 1.523 57.917 56.400 -0.010 0.000 0.800 54 E CB -0.294 29.400 29.700 -0.010 0.000 0.746 54 E HN 0.677 nan 8.360 nan 0.000 0.452 55 M N 0.568 120.138 119.600 -0.049 0.000 2.117 55 M HA -0.189 4.239 4.480 -0.087 0.000 0.262 55 M C 2.151 178.412 176.300 -0.065 0.000 1.065 55 M CA 1.517 56.776 55.300 -0.069 0.000 1.114 55 M CB -0.195 32.380 32.600 -0.042 0.000 1.361 55 M HN -0.070 nan 8.290 nan 0.000 0.408 56 K N 0.123 120.494 120.400 -0.050 0.000 2.211 56 K HA -0.039 4.229 4.320 -0.087 0.000 0.203 56 K C 1.810 178.392 176.600 -0.031 0.000 1.050 56 K CA 1.206 57.464 56.287 -0.048 0.000 0.945 56 K CB -0.111 32.363 32.500 -0.042 0.000 0.732 56 K HN 0.300 nan 8.250 nan 0.000 0.451 57 A N 0.698 123.508 122.820 -0.016 0.000 2.218 57 A HA 0.019 4.286 4.320 -0.087 0.000 0.209 57 A C 0.945 178.541 177.584 0.019 0.000 1.168 57 A CA 0.061 52.099 52.037 0.003 0.000 0.804 57 A CB 0.166 19.173 19.000 0.011 0.000 0.834 57 A HN 0.121 nan 8.150 nan 0.000 0.482 58 S N 0.020 115.729 115.700 0.015 0.000 2.448 58 S HA 0.230 4.648 4.470 -0.087 0.000 0.279 58 S C 0.899 175.528 174.600 0.049 0.000 1.195 58 S CA -0.198 58.035 58.200 0.054 0.000 1.051 58 S CB 0.843 64.072 63.200 0.048 0.000 0.948 58 S HN 0.429 nan 8.310 nan 0.000 0.493 59 E N 3.863 124.107 120.200 0.073 0.000 2.152 59 E HA -0.083 4.215 4.350 -0.087 0.000 0.192 59 E C 1.268 177.935 176.600 0.112 0.000 0.983 59 E CA 1.428 57.871 56.400 0.070 0.000 0.818 59 E CB -0.124 29.614 29.700 0.064 0.000 0.758 59 E HN 0.823 nan 8.360 nan 0.000 0.467 60 D N -0.886 119.618 120.400 0.172 0.000 2.144 60 D HA -0.145 4.443 4.640 -0.087 0.000 0.199 60 D C 1.757 178.268 176.300 0.352 0.000 0.984 60 D CA 0.755 54.918 54.000 0.271 0.000 0.834 60 D CB -0.084 40.910 40.800 0.324 0.000 0.955 60 D HN 0.244 nan 8.370 nan 0.000 0.465 61 L N 0.873 122.190 121.223 0.158 0.000 2.056 61 L HA -0.053 4.234 4.340 -0.087 0.000 0.207 61 L C 2.075 178.903 176.870 -0.070 0.000 1.078 61 L CA 1.771 56.444 54.840 -0.278 0.000 0.749 61 L CB -0.618 41.132 42.059 -0.515 0.000 0.901 61 L HN -0.082 nan 8.230 nan 0.000 0.433 62 K N -0.574 119.818 120.400 -0.013 0.000 2.097 62 K HA -0.214 4.054 4.320 -0.087 0.000 0.206 62 K C 2.151 178.784 176.600 0.055 0.000 1.049 62 K CA 1.533 57.821 56.287 0.001 0.000 0.933 62 K CB -0.023 32.481 32.500 0.006 0.000 0.717 62 K HN 0.295 nan 8.250 nan 0.000 0.442 63 K N -0.771 119.697 120.400 0.113 0.000 2.057 63 K HA -0.199 4.069 4.320 -0.087 0.000 0.207 63 K C 2.184 178.896 176.600 0.187 0.000 1.049 63 K CA 1.689 58.060 56.287 0.140 0.000 0.931 63 K CB -0.251 32.348 32.500 0.166 0.000 0.714 63 K HN 0.251 nan 8.250 nan 0.000 0.440 64 H N -0.039 119.127 119.070 0.161 0.000 2.423 64 H HA -0.020 4.483 4.556 -0.089 0.000 0.297 64 H C 1.934 177.334 175.328 0.119 0.000 1.075 64 H CA 1.584 57.750 56.048 0.197 0.000 1.342 64 H CB -0.385 29.597 29.762 0.367 0.000 1.395 64 H HN 0.283 nan 8.280 nan 0.000 0.530 65 G N -0.366 108.453 108.800 0.032 0.000 2.440 65 G HA2 -0.239 3.669 3.960 -0.087 0.000 0.218 65 G HA3 -0.239 3.669 3.960 -0.087 0.000 0.218 65 G C 1.823 176.705 174.900 -0.031 0.000 1.154 65 G CA 1.198 46.275 45.100 -0.039 0.000 0.767 65 G HN 0.369 nan 8.290 nan 0.000 0.552 66 V N 0.827 120.739 119.914 -0.003 0.000 2.358 66 V HA -0.175 3.893 4.120 -0.087 0.000 0.246 66 V C 3.143 179.237 176.094 -0.000 0.000 1.047 66 V CA 2.308 64.612 62.300 0.008 0.000 1.035 66 V CB -0.917 30.921 31.823 0.026 0.000 0.658 66 V HN 0.385 nan 8.190 nan 0.000 0.452 67 T N 0.166 114.702 114.554 -0.030 0.000 2.665 67 T HA -0.201 4.097 4.350 -0.087 0.000 0.268 67 T C 1.943 176.606 174.700 -0.062 0.000 1.035 67 T CA 1.855 63.928 62.100 -0.046 0.000 1.151 67 T CB -0.292 68.524 68.868 -0.087 0.000 0.862 67 T HN 0.282 nan 8.240 nan 0.000 0.438 68 V N 1.437 121.268 119.914 -0.137 0.000 2.261 68 V HA -0.116 3.952 4.120 -0.087 0.000 0.246 68 V C 2.498 178.604 176.094 0.021 0.000 1.047 68 V CA 1.562 63.831 62.300 -0.051 0.000 1.015 68 V CB -0.641 31.155 31.823 -0.044 0.000 0.642 68 V HN 0.448 nan 8.190 nan 0.000 0.446 69 L N -0.477 120.779 121.223 0.055 0.000 2.217 69 L HA -0.120 4.167 4.340 -0.087 0.000 0.211 69 L C 2.566 179.557 176.870 0.202 0.000 1.107 69 L CA 1.522 56.467 54.840 0.175 0.000 0.783 69 L CB -0.922 41.228 42.059 0.151 0.000 0.919 69 L HN 0.386 nan 8.230 nan 0.000 0.442 70 T N 0.098 114.717 114.554 0.108 0.000 2.777 70 T HA -0.131 4.167 4.350 -0.087 0.000 0.266 70 T C 2.060 176.799 174.700 0.064 0.000 1.040 70 T CA 1.319 63.477 62.100 0.097 0.000 1.141 70 T CB -0.119 68.787 68.868 0.063 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.282 124.128 122.820 0.042 0.000 1.877 71 A HA 0.006 4.274 4.320 -0.087 0.000 0.216 71 A C 2.238 179.799 177.584 -0.037 0.000 1.186 71 A CA 1.236 53.286 52.037 0.022 0.000 0.620 71 A CB -0.826 18.201 19.000 0.045 0.000 0.822 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.179 121.351 121.223 -0.085 0.000 2.046 72 L HA -0.016 4.271 4.340 -0.087 0.000 0.208 72 L C 2.395 179.018 176.870 -0.411 0.000 1.077 72 L CA 2.300 56.971 54.840 -0.281 0.000 0.747 72 L CB -1.062 40.801 42.059 -0.326 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.092 107.549 108.800 -0.264 0.000 2.418 73 G HA2 -0.267 3.641 3.960 -0.087 0.000 0.217 73 G HA3 -0.267 3.641 3.960 -0.087 0.000 0.217 73 G C 1.605 176.370 174.900 -0.225 0.000 1.158 73 G CA 0.809 45.691 45.100 -0.364 0.000 0.771 73 G HN 0.632 nan 8.290 nan 0.000 0.545 74 A N 0.567 123.332 122.820 -0.092 0.000 1.933 74 A HA 0.064 4.332 4.320 -0.087 0.000 0.218 74 A C 2.395 179.934 177.584 -0.075 0.000 1.175 74 A CA 1.251 53.255 52.037 -0.055 0.000 0.628 74 A CB -0.315 18.679 19.000 -0.010 0.000 0.814 74 A HN 0.387 nan 8.150 nan 0.000 0.444 75 I N -0.382 120.132 120.570 -0.093 0.000 2.202 75 I HA -0.246 3.871 4.170 -0.087 0.000 0.242 75 I C 2.340 178.417 176.117 -0.067 0.000 1.091 75 I CA 1.104 62.381 61.300 -0.039 0.000 1.368 75 I CB -0.295 37.684 38.000 -0.035 0.000 1.058 75 I HN 0.283 nan 8.210 nan 0.000 0.410 76 L N 0.348 121.445 121.223 -0.211 0.000 2.083 76 L HA -0.217 4.071 4.340 -0.087 0.000 0.209 76 L C 2.331 179.063 176.870 -0.229 0.000 1.083 76 L CA 1.462 56.187 54.840 -0.193 0.000 0.752 76 L CB -0.577 41.235 42.059 -0.412 0.000 0.899 76 L HN 0.177 nan 8.230 nan 0.000 0.433 77 K N -0.251 120.025 120.400 -0.207 0.000 2.442 77 K HA -0.088 4.180 4.320 -0.087 0.000 0.198 77 K C 1.678 178.157 176.600 -0.202 0.000 1.042 77 K CA 0.522 56.709 56.287 -0.165 0.000 0.958 77 K CB 0.114 32.560 32.500 -0.089 0.000 0.766 77 K HN 0.104 nan 8.250 nan 0.000 0.474 78 K N 0.859 121.139 120.400 -0.200 0.000 2.459 78 K HA 0.021 4.288 4.320 -0.087 0.000 0.193 78 K C -0.111 176.256 176.600 -0.388 0.000 1.030 78 K CA 0.317 56.492 56.287 -0.187 0.000 1.026 78 K CB 0.192 32.656 32.500 -0.060 0.000 0.809 78 K HN 0.065 nan 8.250 nan 0.000 0.504 79 K N 0.047 119.954 120.400 -0.822 0.000 3.257 79 K HA -0.255 4.012 4.320 -0.087 0.000 0.270 79 K C 0.696 176.636 176.600 -1.100 0.000 0.984 79 K CA 0.259 55.447 56.287 -1.830 0.000 0.739 79 K CB -1.878 29.691 32.500 -1.551 0.000 1.351 79 K HN 0.498 nan 8.250 nan 0.000 0.463 80 G N -0.416 107.989 108.800 -0.658 0.000 2.299 80 G HA2 -0.341 3.566 3.960 -0.087 0.000 0.237 80 G HA3 -0.341 3.566 3.960 -0.087 0.000 0.237 80 G C 0.007 174.366 174.900 -0.902 0.000 1.027 80 G CA 0.404 45.123 45.100 -0.636 0.000 0.619 80 G HN 0.607 nan 8.290 nan 0.000 0.513 81 H N 1.383 120.214 119.070 -0.399 0.000 2.768 81 H HA 0.432 4.938 4.556 -0.084 0.000 0.228 81 H C 1.329 176.580 175.328 -0.128 0.000 1.812 81 H CA 0.497 56.403 56.048 -0.237 0.000 1.273 81 H CB -0.550 29.113 29.762 -0.164 0.000 1.631 81 H HN 0.796 nan 8.280 nan 0.000 0.526 82 H N -0.925 118.149 119.070 0.007 0.000 2.486 82 H HA 0.115 4.618 4.556 -0.090 0.000 0.284 82 H C 1.261 176.598 175.328 0.016 0.000 1.103 82 H CA -0.058 55.994 56.048 0.006 0.000 1.089 82 H CB 0.593 30.356 29.762 0.003 0.000 1.603 82 H HN 0.369 nan 8.280 nan 0.000 0.557 83 E N 2.543 122.877 120.200 0.224 0.000 2.085 83 E HA -0.159 4.138 4.350 -0.087 0.000 0.194 83 E C 2.313 178.968 176.600 0.091 0.000 0.994 83 E CA 1.847 58.340 56.400 0.155 0.000 0.801 83 E CB -0.222 29.536 29.700 0.096 0.000 0.743 83 E HN 0.506 nan 8.360 nan 0.000 0.453 84 A N 0.141 123.007 122.820 0.077 0.000 1.972 84 A HA -0.156 4.111 4.320 -0.087 0.000 0.219 84 A C 1.986 179.598 177.584 0.046 0.000 1.169 84 A CA 1.743 53.810 52.037 0.051 0.000 0.635 84 A CB -0.516 18.508 19.000 0.040 0.000 0.810 84 A HN 0.287 nan 8.150 nan 0.000 0.446 85 E N -0.591 119.644 120.200 0.057 0.000 2.112 85 E HA -0.012 4.286 4.350 -0.087 0.000 0.190 85 E C 1.712 178.323 176.600 0.018 0.000 0.979 85 E CA 0.480 56.904 56.400 0.041 0.000 0.814 85 E CB -0.221 29.507 29.700 0.047 0.000 0.762 85 E HN 0.392 nan 8.360 nan 0.000 0.460 86 L N 1.043 122.260 121.223 -0.009 0.000 2.156 86 L HA -0.054 4.233 4.340 -0.087 0.000 0.208 86 L C 1.951 178.803 176.870 -0.031 0.000 1.095 86 L CA 1.481 56.280 54.840 -0.068 0.000 0.770 86 L CB -0.597 41.373 42.059 -0.147 0.000 0.914 86 L HN 0.038 nan 8.230 nan 0.000 0.439 87 K N -0.088 120.312 120.400 0.001 0.000 2.000 87 K HA -0.202 4.066 4.320 -0.087 0.000 0.218 87 K C -0.419 176.189 176.600 0.012 0.000 1.053 87 K CA 2.291 58.583 56.287 0.008 0.000 0.946 87 K CB -1.086 31.424 32.500 0.017 0.000 0.723 87 K HN 0.275 nan 8.250 nan 0.000 0.446 88 P HA -0.153 nan 4.420 nan 0.000 0.219 88 P C 1.556 178.895 177.300 0.066 0.000 1.150 88 P CA 1.023 64.144 63.100 0.035 0.000 0.814 88 P CB -0.004 31.721 31.700 0.043 0.000 0.787 89 L N 0.253 121.520 121.223 0.074 0.000 2.027 89 L HA -0.038 4.250 4.340 -0.087 0.000 0.206 89 L C 2.532 179.485 176.870 0.139 0.000 1.074 89 L CA 2.059 56.974 54.840 0.125 0.000 0.745 89 L CB -1.427 40.647 42.059 0.025 0.000 0.898 89 L HN -0.106 nan 8.230 nan 0.000 0.433 90 A N -1.095 121.756 122.820 0.052 0.000 1.902 90 A HA -0.248 4.020 4.320 -0.087 0.000 0.217 90 A C 2.181 179.792 177.584 0.045 0.000 1.181 90 A CA 1.818 53.925 52.037 0.116 0.000 0.623 90 A CB -0.586 18.458 19.000 0.074 0.000 0.818 90 A HN 0.656 nan 8.150 nan 0.000 0.443 91 Q N 0.080 119.869 119.800 -0.019 0.000 2.050 91 Q HA -0.156 4.132 4.340 -0.087 0.000 0.202 91 Q C 2.518 178.411 176.000 -0.178 0.000 0.980 91 Q CA 2.066 57.799 55.803 -0.117 0.000 0.840 91 Q CB -0.307 28.387 28.738 -0.072 0.000 0.898 91 Q HN 0.854 nan 8.270 nan 0.000 0.424 92 S N -0.171 115.480 115.700 -0.082 0.000 2.387 92 S HA -0.162 4.255 4.470 -0.087 0.000 0.226 92 S C 1.555 175.929 174.600 -0.377 0.000 1.026 92 S CA 1.179 59.229 58.200 -0.251 0.000 0.972 92 S CB -0.382 62.726 63.200 -0.153 0.000 0.814 92 S HN 0.394 nan 8.310 nan 0.000 0.477 93 H N 1.769 120.772 119.070 -0.112 0.000 2.428 93 H HA 0.419 4.922 4.556 -0.088 0.000 0.296 93 H C 2.436 177.621 175.328 -0.239 0.000 1.062 93 H CA 1.062 57.121 56.048 0.019 0.000 1.350 93 H CB -0.538 29.352 29.762 0.214 0.000 1.403 93 H HN 0.572 nan 8.280 nan 0.000 0.533 94 A N -0.047 122.458 122.820 -0.525 0.000 1.854 94 A HA -0.141 4.127 4.320 -0.087 0.000 0.214 94 A C 2.417 179.315 177.584 -1.143 0.000 1.192 94 A CA 2.121 53.415 52.037 -1.238 0.000 0.611 94 A CB -0.783 17.166 19.000 -1.751 0.000 0.832 94 A HN 0.547 nan 8.150 nan 0.000 0.442 95 T N -3.682 110.364 114.554 -0.845 0.000 3.040 95 T HA 0.157 4.455 4.350 -0.087 0.000 0.252 95 T C 1.737 176.236 174.700 -0.335 0.000 1.064 95 T CA 1.211 62.946 62.100 -0.608 0.000 1.110 95 T CB 0.113 68.749 68.868 -0.386 0.000 0.921 95 T HN 0.412 nan 8.240 nan 0.000 0.480 96 K N -0.386 119.770 120.400 -0.407 0.000 2.225 96 K HA 0.092 4.359 4.320 -0.087 0.000 0.204 96 K C 2.133 178.545 176.600 -0.313 0.000 1.047 96 K CA 0.197 56.256 56.287 -0.380 0.000 0.970 96 K CB 0.183 32.355 32.500 -0.547 0.000 0.939 96 K HN 0.295 nan 8.250 nan 0.000 0.472 97 H N 1.428 120.352 119.070 -0.243 0.000 2.512 97 H HA 0.140 4.642 4.556 -0.090 0.000 0.279 97 H C -0.093 175.125 175.328 -0.184 0.000 0.999 97 H CA 0.599 56.495 56.048 -0.254 0.000 1.283 97 H CB 0.420 29.941 29.762 -0.402 0.000 1.421 97 H HN 0.104 nan 8.280 nan 0.000 0.554 98 K N 0.437 120.781 120.400 -0.094 0.000 3.239 98 K HA -0.126 4.142 4.320 -0.087 0.000 0.270 98 K C -0.711 175.868 176.600 -0.034 0.000 1.049 98 K CA 0.234 56.479 56.287 -0.069 0.000 0.769 98 K CB -2.019 30.467 32.500 -0.024 0.000 1.305 98 K HN 0.223 nan 8.250 nan 0.000 0.469 99 I N 1.584 122.163 120.570 0.015 0.000 2.307 99 I HA 0.235 4.353 4.170 -0.087 0.000 0.289 99 I C -1.802 174.336 176.117 0.036 0.000 1.021 99 I CA -2.796 58.530 61.300 0.043 0.000 1.224 99 I CB 0.714 38.866 38.000 0.253 0.000 1.376 99 I HN -0.097 nan 8.210 nan 0.000 0.470 100 P HA 0.165 nan 4.420 nan 0.000 0.269 100 P C 1.356 178.564 177.300 -0.153 0.000 1.209 100 P CA -0.359 62.622 63.100 -0.199 0.000 0.776 100 P CB 1.058 32.475 31.700 -0.472 0.000 0.876 101 I N 1.495 121.977 120.570 -0.147 0.000 2.248 101 I HA -0.249 3.869 4.170 -0.087 0.000 0.248 101 I C 2.016 178.003 176.117 -0.216 0.000 1.107 101 I CA 1.876 63.018 61.300 -0.264 0.000 1.373 101 I CB -1.184 36.634 38.000 -0.303 0.000 1.055 101 I HN 0.463 nan 8.210 nan 0.000 0.418 102 K N 0.811 121.072 120.400 -0.232 0.000 2.152 102 K HA -0.179 4.089 4.320 -0.087 0.000 0.206 102 K C 2.099 178.346 176.600 -0.588 0.000 1.048 102 K CA 1.527 57.583 56.287 -0.385 0.000 0.933 102 K CB -0.516 31.796 32.500 -0.313 0.000 0.721 102 K HN 0.427 nan 8.250 nan 0.000 0.447 103 Y N -0.299 119.724 120.300 -0.462 0.000 2.509 103 Y HA -0.055 4.445 4.550 -0.083 0.000 0.293 103 Y C 1.630 177.473 175.900 -0.095 0.000 1.133 103 Y CA 0.025 57.959 58.100 -0.278 0.000 1.283 103 Y CB 0.142 38.645 38.460 0.071 0.000 1.001 103 Y HN -0.032 nan 8.280 nan 0.000 0.555 104 L N -0.037 121.217 121.223 0.051 0.000 2.217 104 L HA -0.159 4.128 4.340 -0.087 0.000 0.211 104 L C 2.388 179.294 176.870 0.059 0.000 1.107 104 L CA 1.010 55.905 54.840 0.092 0.000 0.783 104 L CB -0.353 41.727 42.059 0.035 0.000 0.919 104 L HN 0.287 nan 8.230 nan 0.000 0.442 105 E N 0.870 121.024 120.200 -0.077 0.000 2.051 105 E HA -0.213 4.084 4.350 -0.087 0.000 0.192 105 E C 2.243 178.890 176.600 0.079 0.000 0.991 105 E CA 1.351 57.728 56.400 -0.039 0.000 0.799 105 E CB -0.120 29.506 29.700 -0.125 0.000 0.748 105 E HN 0.464 nan 8.360 nan 0.000 0.449 106 F N 0.625 120.552 119.950 -0.038 0.000 2.102 106 F HA -0.171 4.323 4.527 -0.055 0.000 0.298 106 F C 2.590 178.391 175.800 0.001 0.000 1.105 106 F CA 0.414 58.318 58.000 -0.160 0.000 1.239 106 F CB -0.124 38.599 39.000 -0.462 0.000 0.991 106 F HN 0.118 nan 8.300 nan 0.000 0.474 107 I N -0.535 120.177 120.570 0.236 0.000 2.493 107 I HA -0.245 3.873 4.170 -0.087 0.000 0.254 107 I C 2.172 178.372 176.117 0.138 0.000 1.160 107 I CA 0.899 62.304 61.300 0.175 0.000 1.445 107 I CB -0.104 38.001 38.000 0.176 0.000 1.086 107 I HN 0.032 nan 8.210 nan 0.000 0.433 108 S N 0.678 116.461 115.700 0.138 0.000 2.383 108 S HA -0.147 4.271 4.470 -0.087 0.000 0.227 108 S C 1.784 176.471 174.600 0.145 0.000 1.026 108 S CA 1.040 59.310 58.200 0.117 0.000 0.981 108 S CB -0.198 63.070 63.200 0.114 0.000 0.818 108 S HN 0.469 nan 8.310 nan 0.000 0.472 109 E N 1.643 121.944 120.200 0.169 0.000 2.110 109 E HA -0.043 4.255 4.350 -0.087 0.000 0.193 109 E C 2.305 179.014 176.600 0.181 0.000 0.988 109 E CA 1.081 57.590 56.400 0.183 0.000 0.804 109 E CB -0.485 29.339 29.700 0.208 0.000 0.745 109 E HN 0.500 nan 8.360 nan 0.000 0.458 110 A N 1.081 123.994 122.820 0.155 0.000 1.898 110 A HA -0.111 4.157 4.320 -0.087 0.000 0.216 110 A C 2.342 180.005 177.584 0.132 0.000 1.181 110 A CA 0.905 53.011 52.037 0.116 0.000 0.620 110 A CB -0.602 18.436 19.000 0.064 0.000 0.819 110 A HN 0.159 nan 8.150 nan 0.000 0.442 111 I N -0.285 120.359 120.570 0.124 0.000 2.163 111 I HA -0.296 3.822 4.170 -0.087 0.000 0.243 111 I C 2.298 178.495 176.117 0.133 0.000 1.085 111 I CA 1.557 62.932 61.300 0.126 0.000 1.347 111 I CB -0.333 37.746 38.000 0.132 0.000 1.044 111 I HN 0.299 nan 8.210 nan 0.000 0.408 112 I N -0.381 120.304 120.570 0.191 0.000 2.286 112 I HA -0.331 3.787 4.170 -0.087 0.000 0.248 112 I C 2.706 178.984 176.117 0.269 0.000 1.115 112 I CA 1.272 62.739 61.300 0.278 0.000 1.392 112 I CB -0.633 37.563 38.000 0.326 0.000 1.065 112 I HN 0.368 nan 8.210 nan 0.000 0.418 113 H N 0.853 120.007 119.070 0.141 0.000 2.321 113 H HA -0.123 4.380 4.556 -0.088 0.000 0.300 113 H C 2.302 177.684 175.328 0.088 0.000 1.087 113 H CA 1.970 58.092 56.048 0.123 0.000 1.319 113 H CB 0.080 29.885 29.762 0.072 0.000 1.379 113 H HN 0.116 nan 8.280 nan 0.000 0.501 114 V N 1.454 121.472 119.914 0.173 0.000 2.343 114 V HA -0.250 3.817 4.120 -0.087 0.000 0.247 114 V C 3.039 179.078 176.094 -0.093 0.000 1.051 114 V CA 1.455 63.776 62.300 0.036 0.000 1.036 114 V CB -0.604 31.237 31.823 0.029 0.000 0.654 114 V HN 0.317 nan 8.190 nan 0.000 0.451 115 L N -0.630 120.513 121.223 -0.134 0.000 2.093 115 L HA -0.202 4.086 4.340 -0.087 0.000 0.208 115 L C 2.557 179.232 176.870 -0.325 0.000 1.085 115 L CA 1.919 56.560 54.840 -0.332 0.000 0.755 115 L CB -0.716 40.811 42.059 -0.887 0.000 0.904 115 L HN 0.462 nan 8.230 nan 0.000 0.435 116 H N -0.468 118.494 119.070 -0.181 0.000 2.357 116 H HA -0.125 4.379 4.556 -0.087 0.000 0.301 116 H C 2.412 177.699 175.328 -0.070 0.000 1.082 116 H CA 1.872 57.995 56.048 0.126 0.000 1.342 116 H CB 0.177 30.055 29.762 0.192 0.000 1.389 116 H HN 0.116 nan 8.280 nan 0.000 0.511 117 S N -0.072 115.518 115.700 -0.183 0.000 2.368 117 S HA -0.088 4.330 4.470 -0.087 0.000 0.225 117 S C 2.030 176.450 174.600 -0.299 0.000 1.030 117 S CA 1.400 59.459 58.200 -0.235 0.000 0.999 117 S CB -0.066 63.026 63.200 -0.181 0.000 0.844 117 S HN 0.456 nan 8.310 nan 0.000 0.459 118 R N -0.123 120.128 120.500 -0.416 0.000 2.210 118 R HA 0.119 4.407 4.340 -0.087 0.000 0.203 118 R C 0.074 175.896 176.300 -0.796 0.000 1.010 118 R CA 0.678 56.378 56.100 -0.667 0.000 1.008 118 R CB 0.179 29.899 30.300 -0.966 0.000 0.923 118 R HN 0.415 nan 8.270 nan 0.000 0.469 119 H N -0.565 118.436 119.070 -0.116 0.000 2.716 119 H HA 0.177 4.680 4.556 -0.088 0.000 0.230 119 H C -2.046 173.275 175.328 -0.012 0.000 1.401 119 H CA -1.763 54.249 56.048 -0.060 0.000 1.168 119 H CB 0.952 30.682 29.762 -0.054 0.000 1.935 119 H HN 0.070 nan 8.280 nan 0.000 0.538 120 P HA -0.090 nan 4.420 nan 0.000 0.218 120 P C 1.771 179.102 177.300 0.053 0.000 1.149 120 P CA 1.156 64.215 63.100 -0.069 0.000 0.817 120 P CB 0.036 31.621 31.700 -0.192 0.000 0.785 121 G N -0.028 108.811 108.800 0.066 0.000 2.471 121 G HA2 -0.145 3.762 3.960 -0.087 0.000 0.219 121 G HA3 -0.145 3.762 3.960 -0.087 0.000 0.219 121 G C 1.006 175.986 174.900 0.133 0.000 1.125 121 G CA 0.498 45.647 45.100 0.081 0.000 0.775 121 G HN 0.231 nan 8.290 nan 0.000 0.548 122 D N -0.914 119.605 120.400 0.198 0.000 2.424 122 D HA 0.159 4.747 4.640 -0.087 0.000 0.220 122 D C -0.542 175.984 176.300 0.376 0.000 1.150 122 D CA -0.266 53.897 54.000 0.273 0.000 0.831 122 D CB 0.527 41.487 40.800 0.266 0.000 0.981 122 D HN 0.243 nan 8.370 nan 0.000 0.500 123 F N 0.989 121.002 119.950 0.106 0.000 2.556 123 F HA 0.315 4.788 4.527 -0.091 0.000 0.384 123 F C 0.806 176.681 175.800 0.125 0.000 1.493 123 F CA -0.735 57.339 58.000 0.122 0.000 1.119 123 F CB 0.501 39.588 39.000 0.145 0.000 1.280 123 F HN -0.204 nan 8.300 nan 0.000 0.525 124 G N 0.394 109.216 108.800 0.037 0.000 2.631 124 G HA2 0.339 4.247 3.960 -0.087 0.000 0.271 124 G HA3 0.339 4.247 3.960 -0.087 0.000 0.271 124 G C 1.115 175.928 174.900 -0.144 0.000 1.302 124 G CA 0.062 45.151 45.100 -0.019 0.000 1.002 124 G HN 0.445 nan 8.290 nan 0.000 0.519 125 A N -0.316 122.442 122.820 -0.102 0.000 1.933 125 A HA -0.068 4.199 4.320 -0.087 0.000 0.218 125 A C 2.064 179.553 177.584 -0.158 0.000 1.175 125 A CA 2.262 54.216 52.037 -0.138 0.000 0.628 125 A CB -0.561 18.391 19.000 -0.081 0.000 0.814 125 A HN 0.700 nan 8.150 nan 0.000 0.444 126 D N 0.756 121.088 120.400 -0.115 0.000 2.104 126 D HA -0.090 4.498 4.640 -0.087 0.000 0.194 126 D C 1.816 178.039 176.300 -0.129 0.000 0.994 126 D CA 1.720 55.660 54.000 -0.099 0.000 0.830 126 D CB -0.890 39.873 40.800 -0.062 0.000 0.959 126 D HN 0.382 nan 8.370 nan 0.000 0.452 127 A N 0.289 123.016 122.820 -0.154 0.000 1.968 127 A HA -0.158 4.109 4.320 -0.087 0.000 0.217 127 A C 2.288 179.628 177.584 -0.407 0.000 1.169 127 A CA 1.376 53.321 52.037 -0.152 0.000 0.638 127 A CB -0.658 18.335 19.000 -0.012 0.000 0.812 127 A HN 0.267 nan 8.150 nan 0.000 0.446 128 Q N -0.632 118.717 119.800 -0.751 0.000 2.124 128 Q HA -0.102 4.186 4.340 -0.087 0.000 0.202 128 Q C 2.166 178.009 176.000 -0.261 0.000 0.977 128 Q CA 1.239 56.575 55.803 -0.779 0.000 0.850 128 Q CB -0.398 27.974 28.738 -0.610 0.000 0.901 128 Q HN 0.680 nan 8.270 nan 0.000 0.429 129 G N 0.533 109.215 108.800 -0.198 0.000 2.408 129 G HA2 -0.203 3.704 3.960 -0.087 0.000 0.217 129 G HA3 -0.203 3.704 3.960 -0.087 0.000 0.217 129 G C 1.465 176.304 174.900 -0.102 0.000 1.150 129 G CA 0.773 45.803 45.100 -0.116 0.000 0.776 129 G HN 0.411 nan 8.290 nan 0.000 0.542 130 A N 0.265 123.019 122.820 -0.110 0.000 1.898 130 A HA 0.058 4.325 4.320 -0.087 0.000 0.216 130 A C 2.293 179.823 177.584 -0.090 0.000 1.181 130 A CA 2.128 54.091 52.037 -0.123 0.000 0.620 130 A CB -0.327 18.613 19.000 -0.100 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.672 120.290 119.600 0.029 0.000 2.175 131 M HA -0.092 4.336 4.480 -0.087 0.000 0.264 131 M C 1.727 178.073 176.300 0.077 0.000 1.063 131 M CA 1.785 57.162 55.300 0.129 0.000 1.119 131 M CB -0.862 31.982 32.600 0.407 0.000 1.377 131 M HN 0.594 nan 8.290 nan 0.000 0.415 132 N N -0.055 118.675 118.700 0.050 0.000 2.104 132 N HA -0.212 4.476 4.740 -0.087 0.000 0.190 132 N C 1.556 177.063 175.510 -0.004 0.000 1.024 132 N CA 1.439 54.510 53.050 0.035 0.000 0.853 132 N CB -0.003 38.492 38.487 0.012 0.000 1.008 132 N HN 0.465 nan 8.380 nan 0.000 0.424 133 K N 0.353 120.717 120.400 -0.061 0.000 2.097 133 K HA -0.040 4.227 4.320 -0.087 0.000 0.205 133 K C 2.143 178.677 176.600 -0.110 0.000 1.050 133 K CA 1.063 57.290 56.287 -0.100 0.000 0.938 133 K CB -0.102 32.297 32.500 -0.169 0.000 0.718 133 K HN 0.207 nan 8.250 nan 0.000 0.442 134 A N 1.430 124.161 122.820 -0.148 0.000 1.902 134 A HA -0.117 4.151 4.320 -0.087 0.000 0.217 134 A C 2.087 179.711 177.584 0.066 0.000 1.181 134 A CA 1.213 53.195 52.037 -0.092 0.000 0.623 134 A CB -0.554 18.397 19.000 -0.082 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.443 135 L N -0.836 120.416 121.223 0.048 0.000 2.156 135 L HA -0.128 4.160 4.340 -0.087 0.000 0.208 135 L C 2.541 179.507 176.870 0.160 0.000 1.095 135 L CA 1.064 55.960 54.840 0.094 0.000 0.770 135 L CB -0.553 41.538 42.059 0.053 0.000 0.914 135 L HN 0.450 nan 8.230 nan 0.000 0.439 136 E N 0.218 120.471 120.200 0.088 0.000 2.077 136 E HA -0.253 4.044 4.350 -0.087 0.000 0.193 136 E C 2.144 178.791 176.600 0.078 0.000 0.989 136 E CA 1.152 57.591 56.400 0.064 0.000 0.800 136 E CB -0.132 29.581 29.700 0.022 0.000 0.746 136 E HN 0.260 nan 8.360 nan 0.000 0.452 137 L N 0.750 122.036 121.223 0.105 0.000 2.046 137 L HA -0.171 4.117 4.340 -0.087 0.000 0.208 137 L C 2.147 179.140 176.870 0.204 0.000 1.077 137 L CA 1.533 56.465 54.840 0.153 0.000 0.747 137 L CB -0.673 41.503 42.059 0.194 0.000 0.896 137 L HN 0.086 nan 8.230 nan 0.000 0.432 138 F N 0.363 120.343 119.950 0.051 0.000 2.065 138 F HA -0.277 4.212 4.527 -0.065 0.000 0.298 138 F C 2.560 178.299 175.800 -0.102 0.000 1.112 138 F CA 1.925 59.881 58.000 -0.074 0.000 1.212 138 F CB -0.229 38.723 39.000 -0.081 0.000 0.975 138 F HN -0.003 nan 8.300 nan 0.000 0.476 139 R N 0.355 120.818 120.500 -0.062 0.000 2.092 139 R HA -0.169 4.118 4.340 -0.087 0.000 0.231 139 R C 2.374 178.543 176.300 -0.219 0.000 1.119 139 R CA 1.547 57.509 56.100 -0.230 0.000 0.970 139 R CB -0.494 29.769 30.300 -0.062 0.000 0.864 139 R HN 0.351 nan 8.270 nan 0.000 0.440 140 K N 0.949 121.287 120.400 -0.104 0.000 2.057 140 K HA -0.177 4.091 4.320 -0.087 0.000 0.207 140 K C 1.092 177.637 176.600 -0.091 0.000 1.049 140 K CA 1.967 58.209 56.287 -0.076 0.000 0.931 140 K CB 0.062 32.553 32.500 -0.016 0.000 0.714 140 K HN 0.008 nan 8.250 nan 0.000 0.440 141 D N 0.614 120.960 120.400 -0.089 0.000 2.194 141 D HA -0.054 4.534 4.640 -0.087 0.000 0.204 141 D C 1.945 178.144 176.300 -0.169 0.000 0.964 141 D CA 0.821 54.777 54.000 -0.073 0.000 0.846 141 D CB -0.013 40.819 40.800 0.053 0.000 0.962 141 D HN 0.294 nan 8.370 nan 0.000 0.490 142 I N 1.125 121.490 120.570 -0.341 0.000 2.226 142 I HA -0.231 3.886 4.170 -0.087 0.000 0.245 142 I C 2.412 178.340 176.117 -0.315 0.000 1.100 142 I CA 0.923 61.993 61.300 -0.384 0.000 1.374 142 I CB -0.207 37.391 38.000 -0.669 0.000 1.057 142 I HN -0.077 nan 8.210 nan 0.000 0.413 143 A N 0.794 123.414 122.820 -0.334 0.000 1.933 143 A HA -0.161 4.107 4.320 -0.087 0.000 0.218 143 A C 2.528 180.081 177.584 -0.052 0.000 1.175 143 A CA 1.826 53.718 52.037 -0.242 0.000 0.628 143 A CB -0.715 18.170 19.000 -0.191 0.000 0.814 143 A HN 0.443 nan 8.150 nan 0.000 0.444 144 A N -0.198 122.596 122.820 -0.044 0.000 1.930 144 A HA -0.129 4.139 4.320 -0.087 0.000 0.217 144 A C 2.100 179.711 177.584 0.045 0.000 1.175 144 A CA 1.695 53.735 52.037 0.005 0.000 0.627 144 A CB -0.349 18.650 19.000 -0.002 0.000 0.815 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 K N -1.558 118.873 120.400 0.052 0.000 2.103 145 K HA -0.074 4.194 4.320 -0.087 0.000 0.204 145 K C 1.812 178.517 176.600 0.175 0.000 1.052 145 K CA 1.382 57.723 56.287 0.090 0.000 0.945 145 K CB -0.328 32.211 32.500 0.065 0.000 0.722 145 K HN 0.670 nan 8.250 nan 0.000 0.443 146 Y N 1.482 121.769 120.300 -0.023 0.000 2.128 146 Y HA -0.276 4.252 4.550 -0.036 0.000 0.284 146 Y C 2.629 178.582 175.900 0.088 0.000 1.154 146 Y CA 1.128 59.249 58.100 0.035 0.000 1.149 146 Y CB 0.049 38.519 38.460 0.015 0.000 0.976 146 Y HN 0.025 nan 8.280 nan 0.000 0.505 147 K N 0.804 121.326 120.400 0.203 0.000 2.057 147 K HA -0.269 3.998 4.320 -0.087 0.000 0.207 147 K C 2.066 178.717 176.600 0.085 0.000 1.049 147 K CA 1.739 58.096 56.287 0.116 0.000 0.931 147 K CB -0.203 32.338 32.500 0.068 0.000 0.714 147 K HN 0.346 nan 8.250 nan 0.000 0.440 148 E N 0.643 120.891 120.200 0.080 0.000 2.070 148 E HA -0.227 4.071 4.350 -0.087 0.000 0.197 148 E C 1.706 178.346 176.600 0.067 0.000 1.004 148 E CA 1.482 57.917 56.400 0.058 0.000 0.805 148 E CB -0.097 29.632 29.700 0.049 0.000 0.744 148 E HN 0.386 nan 8.360 nan 0.000 0.451 149 L N -0.659 120.632 121.223 0.114 0.000 2.599 149 L HA 0.159 4.447 4.340 -0.087 0.000 0.230 149 L C 1.357 178.322 176.870 0.159 0.000 1.141 149 L CA 0.454 55.393 54.840 0.166 0.000 0.877 149 L CB 0.269 42.451 42.059 0.205 0.000 1.009 149 L HN 0.507 nan 8.230 nan 0.000 0.447 150 G N -0.891 107.948 108.800 0.065 0.000 2.131 150 G HA2 -0.316 3.591 3.960 -0.087 0.000 0.223 150 G HA3 -0.316 3.591 3.960 -0.087 0.000 0.223 150 G C 0.116 174.826 174.900 -0.317 0.000 0.990 150 G CA -0.171 44.847 45.100 -0.137 0.000 0.671 150 G HN 0.408 nan 8.290 nan 0.000 0.521 151 Y N -0.618 119.650 120.300 -0.053 0.000 2.612 151 Y HA 0.341 4.829 4.550 -0.103 0.000 0.250 151 Y C 2.105 178.052 175.900 0.079 0.000 1.175 151 Y CA 0.483 58.547 58.100 -0.060 0.000 1.205 151 Y CB 0.614 38.908 38.460 -0.276 0.000 1.201 151 Y HN 0.385 nan 8.280 nan 0.000 0.532 152 Q N 0.905 120.826 119.800 0.201 0.000 2.311 152 Q HA 0.179 4.467 4.340 -0.087 0.000 0.203 152 Q C 1.093 177.149 176.000 0.093 0.000 0.954 152 Q CA 0.924 56.834 55.803 0.178 0.000 0.885 152 Q CB 0.102 28.907 28.738 0.112 0.000 0.963 152 Q HN 0.600 nan 8.270 nan 0.000 0.471 153 G N 0.000 108.830 108.800 0.049 0.000 5.446 153 G HA2 0.000 3.908 3.960 -0.087 0.000 0.244 153 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 153 G CA 0.000 45.111 45.100 0.018 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925