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 2zsr_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 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 3.728 124.867 121.223 -0.140 0.000 2.417 2 L HA 0.565 4.845 4.340 -0.099 0.000 0.268 2 L C 1.073 177.848 176.870 -0.159 0.000 1.158 2 L CA 0.832 55.451 54.840 -0.368 0.000 0.819 2 L CB 1.454 42.816 42.059 -1.163 0.000 1.112 2 L HN 0.944 nan 8.230 nan 0.000 0.458 3 S N 1.035 116.650 115.700 -0.141 0.000 2.624 3 S HA 0.194 4.604 4.470 -0.099 0.000 0.263 3 S C 0.921 175.575 174.600 0.090 0.000 1.287 3 S CA -0.627 57.571 58.200 -0.003 0.000 0.990 3 S CB 0.788 63.978 63.200 -0.017 0.000 0.950 3 S HN 0.595 nan 8.310 nan 0.000 0.561 4 E N 1.520 121.818 120.200 0.163 0.000 2.085 4 E HA -0.108 4.182 4.350 -0.099 0.000 0.194 4 E C 2.164 178.860 176.600 0.160 0.000 0.994 4 E CA 1.608 58.139 56.400 0.217 0.000 0.801 4 E CB -1.122 28.662 29.700 0.140 0.000 0.743 4 E HN 0.904 nan 8.360 nan 0.000 0.453 5 G N 1.156 110.002 108.800 0.077 0.000 2.422 5 G HA2 -0.279 3.621 3.960 -0.099 0.000 0.218 5 G HA3 -0.279 3.621 3.960 -0.099 0.000 0.218 5 G C 1.466 176.385 174.900 0.031 0.000 1.146 5 G CA 0.791 45.920 45.100 0.048 0.000 0.769 5 G HN 0.291 nan 8.290 nan 0.000 0.547 6 E N -0.300 119.881 120.200 -0.032 0.000 2.051 6 E HA -0.154 4.137 4.350 -0.099 0.000 0.192 6 E C 2.208 178.762 176.600 -0.077 0.000 0.991 6 E CA 0.958 57.287 56.400 -0.119 0.000 0.799 6 E CB -0.232 29.309 29.700 -0.264 0.000 0.748 6 E HN 0.723 nan 8.360 nan 0.000 0.449 7 W N 1.363 122.683 121.300 0.033 0.000 2.342 7 W HA -0.199 4.399 4.660 -0.104 0.000 0.297 7 W C 2.582 179.136 176.519 0.059 0.000 1.213 7 W CA 0.867 58.236 57.345 0.040 0.000 1.251 7 W CB -0.103 29.376 29.460 0.032 0.000 1.136 7 W HN 0.171 nan 8.180 nan 0.000 0.526 8 Q N 0.516 120.482 119.800 0.276 0.000 2.124 8 Q HA -0.204 4.077 4.340 -0.099 0.000 0.202 8 Q C 2.081 178.196 176.000 0.193 0.000 0.977 8 Q CA 1.480 57.403 55.803 0.201 0.000 0.850 8 Q CB -0.361 28.452 28.738 0.125 0.000 0.901 8 Q HN 0.377 nan 8.270 nan 0.000 0.429 9 L N -0.565 120.747 121.223 0.148 0.000 2.046 9 L HA -0.192 4.088 4.340 -0.099 0.000 0.208 9 L C 2.361 179.376 176.870 0.241 0.000 1.077 9 L CA 0.781 55.715 54.840 0.156 0.000 0.747 9 L CB -0.447 41.660 42.059 0.079 0.000 0.896 9 L HN 0.132 nan 8.230 nan 0.000 0.432 10 V N 0.171 120.223 119.914 0.229 0.000 2.261 10 V HA -0.291 3.769 4.120 -0.099 0.000 0.246 10 V C 2.283 178.568 176.094 0.319 0.000 1.047 10 V CA 1.775 64.241 62.300 0.276 0.000 1.015 10 V CB -0.350 31.625 31.823 0.253 0.000 0.642 10 V HN 0.360 nan 8.190 nan 0.000 0.446 11 L N -0.985 120.422 121.223 0.306 0.000 2.313 11 L HA -0.084 4.197 4.340 -0.099 0.000 0.214 11 L C 2.440 179.457 176.870 0.245 0.000 1.119 11 L CA 1.067 56.072 54.840 0.276 0.000 0.809 11 L CB -0.652 41.534 42.059 0.212 0.000 0.933 11 L HN 0.448 nan 8.230 nan 0.000 0.449 12 H N -0.446 118.714 119.070 0.150 0.000 2.357 12 H HA -0.147 4.349 4.556 -0.100 0.000 0.301 12 H C 2.154 177.517 175.328 0.058 0.000 1.082 12 H CA 1.833 57.938 56.048 0.094 0.000 1.342 12 H CB 0.097 29.911 29.762 0.087 0.000 1.389 12 H HN 0.024 nan 8.280 nan 0.000 0.511 13 V N 0.300 120.289 119.914 0.125 0.000 2.427 13 V HA -0.176 3.884 4.120 -0.099 0.000 0.248 13 V C 2.109 178.108 176.094 -0.158 0.000 1.051 13 V CA 1.747 64.027 62.300 -0.034 0.000 1.048 13 V CB -0.539 31.378 31.823 0.157 0.000 0.666 13 V HN 0.698 nan 8.190 nan 0.000 0.456 14 W N 0.450 121.670 121.300 -0.133 0.000 2.374 14 W HA -0.173 4.430 4.660 -0.095 0.000 0.288 14 W C 2.278 178.667 176.519 -0.215 0.000 1.218 14 W CA 1.629 58.875 57.345 -0.166 0.000 1.245 14 W CB -0.247 29.171 29.460 -0.070 0.000 1.126 14 W HN 0.413 nan 8.180 nan 0.000 0.545 15 A N 0.779 123.529 122.820 -0.117 0.000 2.019 15 A HA -0.212 4.049 4.320 -0.099 0.000 0.219 15 A C 1.951 179.327 177.584 -0.347 0.000 1.164 15 A CA 1.517 53.438 52.037 -0.194 0.000 0.644 15 A CB -0.544 18.375 19.000 -0.135 0.000 0.805 15 A HN 0.106 nan 8.150 nan 0.000 0.449 16 K N -0.276 119.837 120.400 -0.479 0.000 2.103 16 K HA -0.006 4.255 4.320 -0.099 0.000 0.204 16 K C 1.909 178.139 176.600 -0.618 0.000 1.052 16 K CA 1.136 57.087 56.287 -0.559 0.000 0.945 16 K CB -0.881 31.110 32.500 -0.849 0.000 0.722 16 K HN 0.355 nan 8.250 nan 0.000 0.443 17 V N 2.022 121.407 119.914 -0.881 0.000 2.407 17 V HA -0.188 3.873 4.120 -0.099 0.000 0.248 17 V C 1.863 177.427 176.094 -0.884 0.000 1.055 17 V CA 1.612 63.181 62.300 -1.219 0.000 1.049 17 V CB -0.446 30.339 31.823 -1.730 0.000 0.662 17 V HN 0.369 nan 8.190 nan 0.000 0.455 18 E N 0.043 119.831 120.200 -0.687 0.000 2.515 18 E HA -0.047 4.243 4.350 -0.099 0.000 0.201 18 E C 2.031 178.494 176.600 -0.228 0.000 1.071 18 E CA 0.707 56.869 56.400 -0.398 0.000 0.880 18 E CB -0.138 29.401 29.700 -0.270 0.000 0.828 18 E HN 0.619 nan 8.360 nan 0.000 0.540 19 A N 1.227 123.918 122.820 -0.214 0.000 2.167 19 A HA -0.082 4.178 4.320 -0.099 0.000 0.214 19 A C 0.881 178.437 177.584 -0.046 0.000 1.151 19 A CA 0.733 52.710 52.037 -0.100 0.000 0.735 19 A CB 0.386 19.345 19.000 -0.069 0.000 0.802 19 A HN 0.090 nan 8.150 nan 0.000 0.467 20 D N -1.322 119.057 120.400 -0.034 0.000 3.118 20 D HA 0.226 4.806 4.640 -0.099 0.000 0.259 20 D C 0.678 177.028 176.300 0.084 0.000 1.292 20 D CA -0.181 53.849 54.000 0.049 0.000 0.784 20 D CB 0.020 40.883 40.800 0.104 0.000 1.413 20 D HN -0.127 nan 8.370 nan 0.000 0.583 21 V N 1.222 121.107 119.914 -0.048 0.000 2.287 21 V HA -0.202 3.858 4.120 -0.099 0.000 0.248 21 V C 2.633 178.727 176.094 -0.000 0.000 1.053 21 V CA 2.331 64.581 62.300 -0.084 0.000 1.027 21 V CB -0.744 31.029 31.823 -0.084 0.000 0.646 21 V HN 0.537 nan 8.190 nan 0.000 0.447 22 A N 0.470 123.293 122.820 0.005 0.000 1.933 22 A HA -0.059 4.201 4.320 -0.099 0.000 0.218 22 A C 2.414 179.995 177.584 -0.005 0.000 1.175 22 A CA 1.888 53.925 52.037 0.001 0.000 0.628 22 A CB -1.185 17.815 19.000 -0.001 0.000 0.814 22 A HN 0.535 nan 8.150 nan 0.000 0.444 23 G N -1.237 107.562 108.800 -0.001 0.000 2.402 23 G HA2 -0.207 3.694 3.960 -0.099 0.000 0.216 23 G HA3 -0.207 3.694 3.960 -0.099 0.000 0.216 23 G C 1.370 176.213 174.900 -0.096 0.000 1.162 23 G CA 1.261 46.323 45.100 -0.062 0.000 0.777 23 G HN 0.679 nan 8.290 nan 0.000 0.539 24 H N 0.138 119.142 119.070 -0.110 0.000 2.353 24 H HA 0.028 4.524 4.556 -0.100 0.000 0.300 24 H C 2.828 178.092 175.328 -0.106 0.000 1.090 24 H CA 1.428 57.404 56.048 -0.120 0.000 1.327 24 H CB -0.307 29.356 29.762 -0.164 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N -0.045 108.774 108.800 0.031 0.000 2.408 25 G HA2 -0.250 3.650 3.960 -0.099 0.000 0.217 25 G HA3 -0.250 3.650 3.960 -0.099 0.000 0.217 25 G C 1.468 176.315 174.900 -0.088 0.000 1.150 25 G CA 0.570 45.654 45.100 -0.027 0.000 0.776 25 G HN 0.395 nan 8.290 nan 0.000 0.542 26 Q N 0.116 119.861 119.800 -0.091 0.000 2.050 26 Q HA -0.110 4.170 4.340 -0.099 0.000 0.202 26 Q C 2.264 178.177 176.000 -0.146 0.000 0.980 26 Q CA 1.502 57.228 55.803 -0.129 0.000 0.840 26 Q CB -0.101 28.578 28.738 -0.100 0.000 0.898 26 Q HN 0.317 nan 8.270 nan 0.000 0.424 27 D N 0.423 120.750 120.400 -0.122 0.000 2.117 27 D HA -0.130 4.450 4.640 -0.099 0.000 0.197 27 D C 1.814 178.043 176.300 -0.118 0.000 0.987 27 D CA 0.994 54.923 54.000 -0.118 0.000 0.829 27 D CB -0.133 40.592 40.800 -0.124 0.000 0.961 27 D HN 0.240 nan 8.370 nan 0.000 0.460 28 I N 0.319 120.827 120.570 -0.103 0.000 2.202 28 I HA -0.208 3.902 4.170 -0.099 0.000 0.242 28 I C 2.358 178.347 176.117 -0.214 0.000 1.091 28 I CA 0.659 61.902 61.300 -0.095 0.000 1.368 28 I CB -0.091 37.890 38.000 -0.033 0.000 1.058 28 I HN -0.033 nan 8.210 nan 0.000 0.410 29 L N 0.238 121.264 121.223 -0.327 0.000 2.093 29 L HA -0.199 4.081 4.340 -0.099 0.000 0.208 29 L C 2.489 178.840 176.870 -0.866 0.000 1.085 29 L CA 1.370 55.789 54.840 -0.702 0.000 0.755 29 L CB -0.417 41.198 42.059 -0.741 0.000 0.904 29 L HN 0.226 nan 8.230 nan 0.000 0.435 30 I N -0.444 119.863 120.570 -0.438 0.000 2.226 30 I HA -0.279 3.831 4.170 -0.099 0.000 0.245 30 I C 2.802 178.811 176.117 -0.181 0.000 1.100 30 I CA 0.896 62.051 61.300 -0.241 0.000 1.374 30 I CB -0.247 37.673 38.000 -0.134 0.000 1.057 30 I HN 0.218 nan 8.210 nan 0.000 0.413 31 R N 1.470 121.863 120.500 -0.179 0.000 2.081 31 R HA -0.199 4.081 4.340 -0.099 0.000 0.235 31 R C 2.135 178.367 176.300 -0.113 0.000 1.131 31 R CA 1.643 57.658 56.100 -0.142 0.000 0.960 31 R CB -0.924 29.297 30.300 -0.132 0.000 0.856 31 R HN 0.255 nan 8.270 nan 0.000 0.436 32 L N -0.297 120.841 121.223 -0.143 0.000 2.012 32 L HA -0.098 4.183 4.340 -0.099 0.000 0.210 32 L C 1.866 178.789 176.870 0.088 0.000 1.073 32 L CA 1.855 56.678 54.840 -0.028 0.000 0.748 32 L CB -0.720 41.258 42.059 -0.136 0.000 0.891 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 F N 0.143 120.081 119.950 -0.020 0.000 2.186 33 F HA -0.094 4.372 4.527 -0.102 0.000 0.299 33 F C 2.402 178.159 175.800 -0.072 0.000 1.090 33 F CA 1.044 59.022 58.000 -0.035 0.000 1.307 33 F CB -0.984 37.970 39.000 -0.077 0.000 1.019 33 F HN 0.142 nan 8.300 nan 0.000 0.489 34 K N -0.366 120.084 120.400 0.083 0.000 2.062 34 K HA -0.053 4.207 4.320 -0.099 0.000 0.205 34 K C 2.170 178.693 176.600 -0.129 0.000 1.051 34 K CA 1.467 57.737 56.287 -0.028 0.000 0.941 34 K CB -0.337 32.129 32.500 -0.057 0.000 0.719 34 K HN 0.048 nan 8.250 nan 0.000 0.440 35 S N -0.093 115.484 115.700 -0.206 0.000 2.428 35 S HA -0.039 4.372 4.470 -0.099 0.000 0.230 35 S C 0.333 174.435 174.600 -0.830 0.000 1.014 35 S CA 0.694 58.599 58.200 -0.491 0.000 0.957 35 S CB -0.011 62.880 63.200 -0.516 0.000 0.784 35 S HN 0.308 nan 8.310 nan 0.000 0.499 36 H N -0.481 118.468 119.070 -0.202 0.000 2.651 36 H HA 0.236 4.737 4.556 -0.091 0.000 0.252 36 H C -2.503 172.757 175.328 -0.113 0.000 1.365 36 H CA -1.541 54.335 56.048 -0.287 0.000 1.539 36 H CB 1.012 30.432 29.762 -0.570 0.000 1.621 36 H HN 0.110 nan 8.280 nan 0.000 0.526 37 P HA -0.181 nan 4.420 nan 0.000 0.221 37 P C 1.767 179.091 177.300 0.040 0.000 1.145 37 P CA 1.010 64.123 63.100 0.022 0.000 0.795 37 P CB 0.425 32.119 31.700 -0.011 0.000 0.775 38 E N 0.008 120.228 120.200 0.033 0.000 2.209 38 E HA -0.195 4.096 4.350 -0.099 0.000 0.196 38 E C 1.442 178.089 176.600 0.078 0.000 0.993 38 E CA 2.094 58.535 56.400 0.068 0.000 0.819 38 E CB -1.670 28.089 29.700 0.099 0.000 0.745 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.344 114.230 114.554 0.033 0.000 2.857 39 T HA -0.098 4.192 4.350 -0.099 0.000 0.266 39 T C 2.012 176.954 174.700 0.404 0.000 1.048 39 T CA 0.958 63.184 62.100 0.210 0.000 1.139 39 T CB -0.415 68.631 68.868 0.296 0.000 0.874 39 T HN 0.140 nan 8.240 nan 0.000 0.455 40 L N 1.816 123.148 121.223 0.181 0.000 2.083 40 L HA 0.092 4.372 4.340 -0.099 0.000 0.209 40 L C 2.455 179.361 176.870 0.061 0.000 1.083 40 L CA 1.983 56.707 54.840 -0.193 0.000 0.752 40 L CB -1.001 40.764 42.059 -0.490 0.000 0.899 40 L HN 0.313 nan 8.230 nan 0.000 0.433 41 E N -0.532 119.726 120.200 0.096 0.000 2.265 41 E HA -0.185 4.105 4.350 -0.099 0.000 0.196 41 E C 1.770 178.445 176.600 0.125 0.000 0.996 41 E CA 0.874 57.332 56.400 0.097 0.000 0.832 41 E CB -0.044 29.715 29.700 0.097 0.000 0.756 41 E HN 0.303 nan 8.360 nan 0.000 0.491 42 K N -0.298 120.205 120.400 0.172 0.000 2.439 42 K HA -0.024 4.237 4.320 -0.099 0.000 0.197 42 K C -0.355 176.173 176.600 -0.120 0.000 1.041 42 K CA 0.337 56.645 56.287 0.036 0.000 0.970 42 K CB 0.011 32.524 32.500 0.022 0.000 0.773 42 K HN 0.153 nan 8.250 nan 0.000 0.479 43 F N 1.401 121.369 119.950 0.031 0.000 2.293 43 F HA 0.143 4.611 4.527 -0.099 0.000 0.370 43 F C 0.974 176.719 175.800 -0.092 0.000 1.090 43 F CA -0.738 57.245 58.000 -0.028 0.000 1.133 43 F CB 1.143 40.202 39.000 0.097 0.000 1.360 43 F HN -0.162 nan 8.300 nan 0.000 0.489 44 D N 1.114 121.528 120.400 0.023 0.000 2.221 44 D HA -0.179 4.402 4.640 -0.099 0.000 0.204 44 D C 2.283 178.552 176.300 -0.052 0.000 0.982 44 D CA 1.092 55.089 54.000 -0.006 0.000 0.857 44 D CB -0.018 40.764 40.800 -0.031 0.000 0.934 44 D HN 0.463 nan 8.370 nan 0.000 0.475 45 R N -0.846 119.538 120.500 -0.193 0.000 2.152 45 R HA -0.103 4.177 4.340 -0.099 0.000 0.232 45 R C 0.916 176.919 176.300 -0.496 0.000 1.117 45 R CA 1.069 56.881 56.100 -0.481 0.000 0.981 45 R CB 0.038 29.820 30.300 -0.864 0.000 0.870 45 R HN 0.140 nan 8.270 nan 0.000 0.451 46 F N -0.581 119.415 119.950 0.075 0.000 2.831 46 F HA 0.184 4.651 4.527 -0.101 0.000 0.334 46 F C 1.311 176.953 175.800 -0.264 0.000 1.071 46 F CA -0.312 57.605 58.000 -0.138 0.000 1.172 46 F CB 0.273 39.092 39.000 -0.302 0.000 1.054 46 F HN -0.068 nan 8.300 nan 0.000 0.572 47 K N 1.062 121.481 120.400 0.031 0.000 2.515 47 K HA -0.142 4.118 4.320 -0.099 0.000 0.196 47 K C 1.502 178.088 176.600 -0.023 0.000 1.038 47 K CA 1.500 57.767 56.287 -0.033 0.000 0.967 47 K CB -0.811 31.700 32.500 0.017 0.000 0.780 47 K HN 0.430 nan 8.250 nan 0.000 0.483 48 H N 0.953 120.027 119.070 0.006 0.000 2.546 48 H HA 0.073 4.570 4.556 -0.099 0.000 0.277 48 H C 0.277 175.610 175.328 0.008 0.000 1.004 48 H CA -0.006 56.046 56.048 0.007 0.000 1.231 48 H CB -0.457 29.312 29.762 0.012 0.000 1.382 48 H HN 0.134 nan 8.280 nan 0.000 0.580 49 L N 2.069 122.997 121.223 -0.492 0.000 2.361 49 L HA 0.105 4.385 4.340 -0.099 0.000 0.278 49 L C 0.838 177.618 176.870 -0.149 0.000 1.113 49 L CA -0.178 54.470 54.840 -0.320 0.000 0.849 49 L CB 0.917 42.774 42.059 -0.337 0.000 1.155 49 L HN 0.010 nan 8.230 nan 0.000 0.452 50 K N 0.927 121.282 120.400 -0.076 0.000 2.412 50 K HA 0.186 4.446 4.320 -0.099 0.000 0.202 50 K C 0.469 177.048 176.600 -0.034 0.000 1.102 50 K CA 0.248 56.508 56.287 -0.045 0.000 1.027 50 K CB 0.985 33.475 32.500 -0.017 0.000 0.931 50 K HN 0.741 nan 8.250 nan 0.000 0.557 51 T N -2.887 111.647 114.554 -0.032 0.000 2.906 51 T HA 0.305 4.595 4.350 -0.099 0.000 0.295 51 T C 0.969 175.654 174.700 -0.024 0.000 1.075 51 T CA -0.736 61.349 62.100 -0.024 0.000 1.005 51 T CB 2.676 71.535 68.868 -0.016 0.000 1.136 51 T HN 0.013 nan 8.240 nan 0.000 0.498 52 E N 0.752 120.939 120.200 -0.022 0.000 2.077 52 E HA -0.111 4.180 4.350 -0.099 0.000 0.193 52 E C 2.231 178.816 176.600 -0.025 0.000 0.989 52 E CA 1.391 57.777 56.400 -0.023 0.000 0.800 52 E CB -0.521 29.162 29.700 -0.028 0.000 0.746 52 E HN 0.782 nan 8.360 nan 0.000 0.452 53 A N 0.979 123.787 122.820 -0.021 0.000 1.940 53 A HA -0.242 4.019 4.320 -0.099 0.000 0.219 53 A C 1.926 179.502 177.584 -0.013 0.000 1.176 53 A CA 1.759 53.786 52.037 -0.017 0.000 0.631 53 A CB -0.519 18.474 19.000 -0.012 0.000 0.814 53 A HN 0.355 nan 8.150 nan 0.000 0.446 54 E N -0.710 119.483 120.200 -0.011 0.000 2.106 54 E HA -0.160 4.130 4.350 -0.099 0.000 0.192 54 E C 2.089 178.678 176.600 -0.017 0.000 0.984 54 E CA 1.368 57.765 56.400 -0.005 0.000 0.806 54 E CB -0.266 29.430 29.700 -0.008 0.000 0.750 54 E HN 0.672 nan 8.360 nan 0.000 0.458 55 M N 0.584 120.163 119.600 -0.035 0.000 2.080 55 M HA -0.195 4.226 4.480 -0.099 0.000 0.260 55 M C 2.113 178.384 176.300 -0.048 0.000 1.068 55 M CA 1.539 56.810 55.300 -0.047 0.000 1.109 55 M CB -0.180 32.406 32.600 -0.024 0.000 1.342 55 M HN -0.071 nan 8.290 nan 0.000 0.405 56 K N 0.088 120.465 120.400 -0.039 0.000 2.211 56 K HA -0.034 4.226 4.320 -0.099 0.000 0.203 56 K C 1.829 178.415 176.600 -0.024 0.000 1.050 56 K CA 1.202 57.464 56.287 -0.041 0.000 0.945 56 K CB -0.126 32.352 32.500 -0.038 0.000 0.732 56 K HN 0.299 nan 8.250 nan 0.000 0.451 57 A N 0.827 123.642 122.820 -0.009 0.000 2.208 57 A HA 0.008 4.269 4.320 -0.099 0.000 0.209 57 A C 1.005 178.605 177.584 0.026 0.000 1.161 57 A CA 0.104 52.146 52.037 0.008 0.000 0.782 57 A CB 0.137 19.146 19.000 0.015 0.000 0.816 57 A HN 0.122 nan 8.150 nan 0.000 0.477 58 S N 0.037 115.753 115.700 0.026 0.000 2.422 58 S HA 0.222 4.633 4.470 -0.099 0.000 0.283 58 S C 0.930 175.566 174.600 0.059 0.000 1.163 58 S CA -0.188 58.052 58.200 0.066 0.000 1.054 58 S CB 0.778 64.025 63.200 0.078 0.000 0.967 58 S HN 0.441 nan 8.310 nan 0.000 0.499 59 E N 3.914 124.161 120.200 0.078 0.000 2.106 59 E HA -0.105 4.185 4.350 -0.099 0.000 0.192 59 E C 1.297 177.965 176.600 0.113 0.000 0.984 59 E CA 1.585 58.029 56.400 0.073 0.000 0.806 59 E CB -0.147 29.592 29.700 0.065 0.000 0.750 59 E HN 0.827 nan 8.360 nan 0.000 0.458 60 D N -0.915 119.590 120.400 0.175 0.000 2.144 60 D HA -0.147 4.434 4.640 -0.099 0.000 0.199 60 D C 1.784 178.293 176.300 0.348 0.000 0.984 60 D CA 0.744 54.908 54.000 0.273 0.000 0.834 60 D CB -0.100 40.894 40.800 0.323 0.000 0.955 60 D HN 0.243 nan 8.370 nan 0.000 0.465 61 L N 0.857 122.182 121.223 0.171 0.000 2.056 61 L HA -0.068 4.212 4.340 -0.099 0.000 0.207 61 L C 2.091 178.908 176.870 -0.087 0.000 1.078 61 L CA 1.779 56.458 54.840 -0.269 0.000 0.749 61 L CB -0.598 41.182 42.059 -0.466 0.000 0.901 61 L HN -0.078 nan 8.230 nan 0.000 0.433 62 K N -0.712 119.678 120.400 -0.017 0.000 2.057 62 K HA -0.196 4.065 4.320 -0.099 0.000 0.207 62 K C 2.193 178.819 176.600 0.044 0.000 1.049 62 K CA 1.317 57.600 56.287 -0.006 0.000 0.931 62 K CB -0.041 32.461 32.500 0.003 0.000 0.714 62 K HN 0.249 nan 8.250 nan 0.000 0.440 63 K N -0.438 120.023 120.400 0.102 0.000 2.057 63 K HA -0.211 4.050 4.320 -0.099 0.000 0.207 63 K C 2.180 178.884 176.600 0.173 0.000 1.049 63 K CA 1.747 58.113 56.287 0.131 0.000 0.931 63 K CB -0.293 32.304 32.500 0.163 0.000 0.714 63 K HN 0.313 nan 8.250 nan 0.000 0.440 64 H N -0.086 119.074 119.070 0.150 0.000 2.423 64 H HA -0.028 4.467 4.556 -0.101 0.000 0.297 64 H C 1.909 177.299 175.328 0.103 0.000 1.075 64 H CA 1.663 57.824 56.048 0.188 0.000 1.342 64 H CB -0.381 29.604 29.762 0.371 0.000 1.395 64 H HN 0.291 nan 8.280 nan 0.000 0.530 65 G N -0.316 108.484 108.800 -0.001 0.000 2.442 65 G HA2 -0.237 3.664 3.960 -0.099 0.000 0.219 65 G HA3 -0.237 3.664 3.960 -0.099 0.000 0.219 65 G C 1.810 176.681 174.900 -0.049 0.000 1.141 65 G CA 1.177 46.238 45.100 -0.065 0.000 0.763 65 G HN 0.373 nan 8.290 nan 0.000 0.554 66 V N 0.852 120.756 119.914 -0.018 0.000 2.358 66 V HA -0.176 3.884 4.120 -0.099 0.000 0.246 66 V C 3.144 179.231 176.094 -0.011 0.000 1.047 66 V CA 2.318 64.617 62.300 -0.002 0.000 1.035 66 V CB -0.937 30.897 31.823 0.018 0.000 0.658 66 V HN 0.386 nan 8.190 nan 0.000 0.452 67 T N 0.128 114.657 114.554 -0.041 0.000 2.665 67 T HA -0.200 4.090 4.350 -0.099 0.000 0.268 67 T C 1.933 176.589 174.700 -0.073 0.000 1.035 67 T CA 1.848 63.916 62.100 -0.052 0.000 1.151 67 T CB -0.291 68.531 68.868 -0.077 0.000 0.862 67 T HN 0.281 nan 8.240 nan 0.000 0.438 68 V N 1.340 121.160 119.914 -0.157 0.000 2.307 68 V HA -0.085 3.975 4.120 -0.099 0.000 0.245 68 V C 2.478 178.577 176.094 0.009 0.000 1.045 68 V CA 1.470 63.729 62.300 -0.068 0.000 1.024 68 V CB -0.608 31.176 31.823 -0.066 0.000 0.651 68 V HN 0.446 nan 8.190 nan 0.000 0.449 69 L N -0.503 120.747 121.223 0.044 0.000 2.217 69 L HA -0.119 4.162 4.340 -0.099 0.000 0.211 69 L C 2.566 179.556 176.870 0.200 0.000 1.107 69 L CA 1.493 56.434 54.840 0.169 0.000 0.783 69 L CB -0.919 41.232 42.059 0.153 0.000 0.919 69 L HN 0.370 nan 8.230 nan 0.000 0.442 70 T N 0.125 114.742 114.554 0.104 0.000 2.777 70 T HA -0.140 4.151 4.350 -0.099 0.000 0.266 70 T C 2.064 176.799 174.700 0.058 0.000 1.040 70 T CA 1.344 63.501 62.100 0.094 0.000 1.141 70 T CB -0.135 68.768 68.868 0.059 0.000 0.868 70 T HN 0.438 nan 8.240 nan 0.000 0.444 71 A N 1.236 124.076 122.820 0.032 0.000 1.902 71 A HA -0.010 4.251 4.320 -0.099 0.000 0.217 71 A C 2.234 179.782 177.584 -0.060 0.000 1.181 71 A CA 1.269 53.310 52.037 0.007 0.000 0.623 71 A CB -0.793 18.224 19.000 0.029 0.000 0.818 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.092 121.250 121.223 -0.108 0.000 2.056 72 L HA 0.020 4.301 4.340 -0.099 0.000 0.207 72 L C 2.378 178.995 176.870 -0.422 0.000 1.078 72 L CA 2.226 56.884 54.840 -0.303 0.000 0.749 72 L CB -1.048 40.810 42.059 -0.335 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.047 107.585 108.800 -0.279 0.000 2.418 73 G HA2 -0.254 3.647 3.960 -0.099 0.000 0.217 73 G HA3 -0.254 3.647 3.960 -0.099 0.000 0.217 73 G C 1.600 176.365 174.900 -0.224 0.000 1.158 73 G CA 0.768 45.644 45.100 -0.372 0.000 0.771 73 G HN 0.619 nan 8.290 nan 0.000 0.545 74 A N 0.580 123.343 122.820 -0.096 0.000 1.933 74 A HA 0.078 4.338 4.320 -0.099 0.000 0.218 74 A C 2.388 179.924 177.584 -0.080 0.000 1.175 74 A CA 1.204 53.206 52.037 -0.059 0.000 0.628 74 A CB -0.306 18.685 19.000 -0.015 0.000 0.814 74 A HN 0.382 nan 8.150 nan 0.000 0.444 75 I N -0.407 120.101 120.570 -0.104 0.000 2.202 75 I HA -0.238 3.873 4.170 -0.099 0.000 0.242 75 I C 2.328 178.398 176.117 -0.078 0.000 1.091 75 I CA 1.043 62.313 61.300 -0.050 0.000 1.368 75 I CB -0.278 37.678 38.000 -0.073 0.000 1.058 75 I HN 0.281 nan 8.210 nan 0.000 0.410 76 L N 0.380 121.469 121.223 -0.224 0.000 2.083 76 L HA -0.216 4.065 4.340 -0.099 0.000 0.209 76 L C 2.300 179.034 176.870 -0.227 0.000 1.083 76 L CA 1.461 56.187 54.840 -0.191 0.000 0.752 76 L CB -0.550 41.263 42.059 -0.409 0.000 0.899 76 L HN 0.173 nan 8.230 nan 0.000 0.433 77 K N -0.274 120.001 120.400 -0.208 0.000 2.442 77 K HA -0.084 4.176 4.320 -0.099 0.000 0.198 77 K C 1.635 178.110 176.600 -0.208 0.000 1.042 77 K CA 0.481 56.665 56.287 -0.172 0.000 0.958 77 K CB 0.120 32.564 32.500 -0.093 0.000 0.766 77 K HN 0.098 nan 8.250 nan 0.000 0.474 78 K N 0.855 121.137 120.400 -0.198 0.000 2.459 78 K HA 0.018 4.279 4.320 -0.099 0.000 0.193 78 K C -0.051 176.342 176.600 -0.346 0.000 1.030 78 K CA 0.324 56.505 56.287 -0.176 0.000 1.026 78 K CB 0.136 32.609 32.500 -0.046 0.000 0.809 78 K HN 0.070 nan 8.250 nan 0.000 0.504 79 K N 0.064 119.995 120.400 -0.782 0.000 3.156 79 K HA -0.260 4.001 4.320 -0.099 0.000 0.266 79 K C 0.690 176.757 176.600 -0.888 0.000 0.966 79 K CA 0.301 55.543 56.287 -1.742 0.000 0.719 79 K CB -1.889 29.723 32.500 -1.480 0.000 1.333 79 K HN 0.506 nan 8.250 nan 0.000 0.468 80 G N -0.479 108.022 108.800 -0.498 0.000 2.258 80 G HA2 -0.311 3.589 3.960 -0.099 0.000 0.233 80 G HA3 -0.311 3.589 3.960 -0.099 0.000 0.233 80 G C -0.084 174.294 174.900 -0.869 0.000 1.006 80 G CA 0.326 45.124 45.100 -0.504 0.000 0.620 80 G HN 0.575 nan 8.290 nan 0.000 0.511 81 H N 1.228 120.056 119.070 -0.403 0.000 2.640 81 H HA 0.451 4.950 4.556 -0.095 0.000 0.220 81 H C 1.267 176.511 175.328 -0.141 0.000 1.852 81 H CA 0.408 56.304 56.048 -0.255 0.000 1.275 81 H CB -0.509 29.153 29.762 -0.168 0.000 1.675 81 H HN 0.776 nan 8.280 nan 0.000 0.523 82 H N -0.943 118.140 119.070 0.022 0.000 2.512 82 H HA 0.126 4.622 4.556 -0.101 0.000 0.276 82 H C 1.210 176.554 175.328 0.026 0.000 1.126 82 H CA -0.050 56.010 56.048 0.021 0.000 1.060 82 H CB 0.630 30.406 29.762 0.023 0.000 1.646 82 H HN 0.340 nan 8.280 nan 0.000 0.571 83 E N 2.671 123.005 120.200 0.223 0.000 2.070 83 E HA -0.191 4.100 4.350 -0.099 0.000 0.197 83 E C 2.321 178.981 176.600 0.100 0.000 1.004 83 E CA 2.033 58.526 56.400 0.156 0.000 0.805 83 E CB -0.245 29.510 29.700 0.092 0.000 0.744 83 E HN 0.532 nan 8.360 nan 0.000 0.451 84 A N 0.057 122.927 122.820 0.083 0.000 1.969 84 A HA -0.146 4.114 4.320 -0.099 0.000 0.218 84 A C 2.009 179.626 177.584 0.055 0.000 1.169 84 A CA 1.718 53.789 52.037 0.057 0.000 0.635 84 A CB -0.518 18.509 19.000 0.045 0.000 0.810 84 A HN 0.272 nan 8.150 nan 0.000 0.445 85 E N -0.543 119.699 120.200 0.070 0.000 2.112 85 E HA -0.030 4.261 4.350 -0.099 0.000 0.190 85 E C 1.638 178.261 176.600 0.039 0.000 0.979 85 E CA 0.537 56.970 56.400 0.055 0.000 0.814 85 E CB -0.174 29.562 29.700 0.060 0.000 0.762 85 E HN 0.403 nan 8.360 nan 0.000 0.460 86 L N 0.789 122.025 121.223 0.022 0.000 2.240 86 L HA 0.006 4.287 4.340 -0.099 0.000 0.211 86 L C 1.864 178.734 176.870 -0.001 0.000 1.106 86 L CA 1.323 56.148 54.840 -0.024 0.000 0.793 86 L CB -0.566 41.435 42.059 -0.097 0.000 0.927 86 L HN 0.029 nan 8.230 nan 0.000 0.446 87 K N 0.082 120.494 120.400 0.019 0.000 2.001 87 K HA -0.180 4.080 4.320 -0.099 0.000 0.214 87 K C -0.412 176.200 176.600 0.020 0.000 1.050 87 K CA 2.065 58.363 56.287 0.019 0.000 0.934 87 K CB -0.989 31.524 32.500 0.023 0.000 0.718 87 K HN 0.286 nan 8.250 nan 0.000 0.443 88 P HA -0.142 nan 4.420 nan 0.000 0.220 88 P C 1.521 178.863 177.300 0.071 0.000 1.152 88 P CA 0.970 64.094 63.100 0.040 0.000 0.812 88 P CB 0.037 31.766 31.700 0.048 0.000 0.792 89 L N 0.366 121.639 121.223 0.083 0.000 2.027 89 L HA -0.031 4.249 4.340 -0.099 0.000 0.206 89 L C 2.561 179.512 176.870 0.136 0.000 1.074 89 L CA 2.026 56.942 54.840 0.127 0.000 0.745 89 L CB -1.480 40.609 42.059 0.050 0.000 0.898 89 L HN -0.106 nan 8.230 nan 0.000 0.433 90 A N -1.140 121.717 122.820 0.062 0.000 1.902 90 A HA -0.266 3.995 4.320 -0.099 0.000 0.217 90 A C 2.178 179.764 177.584 0.003 0.000 1.181 90 A CA 1.880 53.984 52.037 0.113 0.000 0.623 90 A CB -0.603 18.448 19.000 0.086 0.000 0.818 90 A HN 0.654 nan 8.150 nan 0.000 0.443 91 Q N 0.060 119.837 119.800 -0.038 0.000 2.061 91 Q HA -0.176 4.104 4.340 -0.099 0.000 0.204 91 Q C 2.552 178.435 176.000 -0.195 0.000 0.984 91 Q CA 2.181 57.904 55.803 -0.133 0.000 0.846 91 Q CB -0.330 28.361 28.738 -0.079 0.000 0.902 91 Q HN 0.866 nan 8.270 nan 0.000 0.421 92 S N -0.123 115.523 115.700 -0.090 0.000 2.368 92 S HA -0.182 4.228 4.470 -0.099 0.000 0.224 92 S C 1.609 175.993 174.600 -0.360 0.000 1.029 92 S CA 1.311 59.359 58.200 -0.253 0.000 0.988 92 S CB -0.448 62.661 63.200 -0.152 0.000 0.838 92 S HN 0.397 nan 8.310 nan 0.000 0.462 93 H N 1.858 120.862 119.070 -0.111 0.000 2.395 93 H HA 0.392 4.889 4.556 -0.100 0.000 0.299 93 H C 2.480 177.664 175.328 -0.239 0.000 1.070 93 H CA 1.193 57.253 56.048 0.021 0.000 1.356 93 H CB -0.597 29.297 29.762 0.220 0.000 1.401 93 H HN 0.574 nan 8.280 nan 0.000 0.524 94 A N -0.101 122.404 122.820 -0.526 0.000 1.872 94 A HA -0.143 4.117 4.320 -0.099 0.000 0.214 94 A C 2.424 179.340 177.584 -1.115 0.000 1.187 94 A CA 2.134 53.446 52.037 -1.209 0.000 0.614 94 A CB -0.783 17.174 19.000 -1.738 0.000 0.826 94 A HN 0.554 nan 8.150 nan 0.000 0.442 95 T N -3.717 110.328 114.554 -0.848 0.000 3.040 95 T HA 0.157 4.447 4.350 -0.099 0.000 0.252 95 T C 1.724 176.227 174.700 -0.329 0.000 1.064 95 T CA 1.212 62.938 62.100 -0.623 0.000 1.110 95 T CB 0.112 68.728 68.868 -0.421 0.000 0.921 95 T HN 0.415 nan 8.240 nan 0.000 0.480 96 K N -0.433 119.729 120.400 -0.396 0.000 2.225 96 K HA 0.092 4.353 4.320 -0.099 0.000 0.204 96 K C 2.138 178.559 176.600 -0.297 0.000 1.047 96 K CA 0.176 56.244 56.287 -0.366 0.000 0.970 96 K CB 0.173 32.347 32.500 -0.543 0.000 0.939 96 K HN 0.300 nan 8.250 nan 0.000 0.472 97 H N 1.607 120.539 119.070 -0.231 0.000 2.512 97 H HA 0.122 4.617 4.556 -0.102 0.000 0.279 97 H C -0.095 175.126 175.328 -0.179 0.000 0.999 97 H CA 0.647 56.546 56.048 -0.248 0.000 1.283 97 H CB 0.347 29.868 29.762 -0.403 0.000 1.421 97 H HN 0.110 nan 8.280 nan 0.000 0.554 98 K N 0.438 120.788 120.400 -0.082 0.000 3.239 98 K HA -0.128 4.132 4.320 -0.099 0.000 0.270 98 K C -0.690 175.891 176.600 -0.032 0.000 1.049 98 K CA 0.248 56.501 56.287 -0.058 0.000 0.769 98 K CB -2.126 30.364 32.500 -0.017 0.000 1.305 98 K HN 0.242 nan 8.250 nan 0.000 0.469 99 I N 1.506 122.087 120.570 0.018 0.000 2.307 99 I HA 0.225 4.336 4.170 -0.099 0.000 0.289 99 I C -1.812 174.326 176.117 0.035 0.000 1.021 99 I CA -2.769 58.555 61.300 0.040 0.000 1.224 99 I CB 0.658 38.806 38.000 0.245 0.000 1.376 99 I HN -0.102 nan 8.210 nan 0.000 0.470 100 P HA 0.140 nan 4.420 nan 0.000 0.267 100 P C 1.385 178.590 177.300 -0.159 0.000 1.200 100 P CA -0.313 62.667 63.100 -0.200 0.000 0.772 100 P CB 1.038 32.454 31.700 -0.472 0.000 0.855 101 I N 1.565 122.026 120.570 -0.181 0.000 2.248 101 I HA -0.251 3.859 4.170 -0.099 0.000 0.248 101 I C 2.027 178.011 176.117 -0.222 0.000 1.107 101 I CA 1.845 62.972 61.300 -0.289 0.000 1.373 101 I CB -1.159 36.645 38.000 -0.327 0.000 1.055 101 I HN 0.463 nan 8.210 nan 0.000 0.418 102 K N 0.880 121.145 120.400 -0.225 0.000 2.103 102 K HA -0.189 4.071 4.320 -0.099 0.000 0.207 102 K C 2.114 178.372 176.600 -0.569 0.000 1.048 102 K CA 1.603 57.673 56.287 -0.361 0.000 0.930 102 K CB -0.536 31.791 32.500 -0.288 0.000 0.716 102 K HN 0.425 nan 8.250 nan 0.000 0.444 103 Y N -0.243 119.776 120.300 -0.469 0.000 2.439 103 Y HA -0.070 4.422 4.550 -0.097 0.000 0.292 103 Y C 1.696 177.532 175.900 -0.108 0.000 1.130 103 Y CA 0.060 57.981 58.100 -0.298 0.000 1.254 103 Y CB 0.106 38.603 38.460 0.062 0.000 1.000 103 Y HN -0.031 nan 8.280 nan 0.000 0.554 104 L N 0.017 121.269 121.223 0.048 0.000 2.156 104 L HA -0.183 4.097 4.340 -0.099 0.000 0.208 104 L C 2.411 179.312 176.870 0.052 0.000 1.095 104 L CA 1.193 56.086 54.840 0.087 0.000 0.770 104 L CB -0.402 41.671 42.059 0.022 0.000 0.914 104 L HN 0.288 nan 8.230 nan 0.000 0.439 105 E N 0.784 120.933 120.200 -0.085 0.000 2.072 105 E HA -0.208 4.083 4.350 -0.099 0.000 0.191 105 E C 2.246 178.886 176.600 0.066 0.000 0.985 105 E CA 1.253 57.623 56.400 -0.049 0.000 0.801 105 E CB -0.119 29.499 29.700 -0.137 0.000 0.750 105 E HN 0.472 nan 8.360 nan 0.000 0.452 106 F N 0.578 120.501 119.950 -0.044 0.000 2.134 106 F HA -0.165 4.322 4.527 -0.068 0.000 0.299 106 F C 2.556 178.349 175.800 -0.011 0.000 1.097 106 F CA 0.374 58.273 58.000 -0.169 0.000 1.264 106 F CB -0.115 38.585 39.000 -0.500 0.000 1.001 106 F HN 0.114 nan 8.300 nan 0.000 0.479 107 I N -0.567 120.143 120.570 0.232 0.000 2.546 107 I HA -0.240 3.871 4.170 -0.099 0.000 0.255 107 I C 2.205 178.407 176.117 0.142 0.000 1.163 107 I CA 0.872 62.277 61.300 0.175 0.000 1.457 107 I CB -0.105 38.002 38.000 0.178 0.000 1.092 107 I HN 0.022 nan 8.210 nan 0.000 0.434 108 S N 0.699 116.485 115.700 0.144 0.000 2.382 108 S HA -0.157 4.253 4.470 -0.099 0.000 0.228 108 S C 1.786 176.477 174.600 0.150 0.000 1.027 108 S CA 1.079 59.355 58.200 0.127 0.000 0.991 108 S CB -0.210 63.065 63.200 0.125 0.000 0.823 108 S HN 0.463 nan 8.310 nan 0.000 0.469 109 E N 1.676 121.979 120.200 0.170 0.000 2.077 109 E HA -0.068 4.223 4.350 -0.099 0.000 0.193 109 E C 2.332 179.041 176.600 0.182 0.000 0.989 109 E CA 1.149 57.659 56.400 0.183 0.000 0.800 109 E CB -0.560 29.263 29.700 0.206 0.000 0.746 109 E HN 0.499 nan 8.360 nan 0.000 0.452 110 A N 1.045 123.958 122.820 0.155 0.000 1.898 110 A HA -0.132 4.129 4.320 -0.099 0.000 0.216 110 A C 2.360 180.024 177.584 0.133 0.000 1.181 110 A CA 1.054 53.160 52.037 0.114 0.000 0.620 110 A CB -0.632 18.405 19.000 0.062 0.000 0.819 110 A HN 0.171 nan 8.150 nan 0.000 0.442 111 I N -0.321 120.327 120.570 0.129 0.000 2.163 111 I HA -0.284 3.826 4.170 -0.099 0.000 0.243 111 I C 2.317 178.523 176.117 0.148 0.000 1.085 111 I CA 1.513 62.893 61.300 0.133 0.000 1.347 111 I CB -0.323 37.760 38.000 0.138 0.000 1.044 111 I HN 0.301 nan 8.210 nan 0.000 0.408 112 I N -0.344 120.349 120.570 0.204 0.000 2.226 112 I HA -0.345 3.765 4.170 -0.099 0.000 0.245 112 I C 2.711 179.002 176.117 0.289 0.000 1.100 112 I CA 1.335 62.812 61.300 0.296 0.000 1.374 112 I CB -0.669 37.528 38.000 0.330 0.000 1.057 112 I HN 0.372 nan 8.210 nan 0.000 0.413 113 H N 0.850 120.011 119.070 0.152 0.000 2.319 113 H HA -0.140 4.355 4.556 -0.100 0.000 0.299 113 H C 2.305 177.695 175.328 0.103 0.000 1.092 113 H CA 2.070 58.196 56.048 0.130 0.000 1.302 113 H CB 0.089 29.896 29.762 0.074 0.000 1.373 113 H HN 0.122 nan 8.280 nan 0.000 0.497 114 V N 1.329 121.356 119.914 0.188 0.000 2.427 114 V HA -0.230 3.830 4.120 -0.099 0.000 0.248 114 V C 3.023 179.083 176.094 -0.057 0.000 1.051 114 V CA 1.268 63.603 62.300 0.058 0.000 1.048 114 V CB -0.550 31.297 31.823 0.041 0.000 0.666 114 V HN 0.317 nan 8.190 nan 0.000 0.456 115 L N -0.523 120.643 121.223 -0.094 0.000 2.083 115 L HA -0.212 4.069 4.340 -0.099 0.000 0.209 115 L C 2.560 179.253 176.870 -0.296 0.000 1.083 115 L CA 1.990 56.654 54.840 -0.294 0.000 0.752 115 L CB -0.669 40.894 42.059 -0.826 0.000 0.899 115 L HN 0.477 nan 8.230 nan 0.000 0.433 116 H N -0.668 118.314 119.070 -0.147 0.000 2.357 116 H HA -0.116 4.381 4.556 -0.099 0.000 0.301 116 H C 2.385 177.683 175.328 -0.048 0.000 1.082 116 H CA 1.795 57.934 56.048 0.152 0.000 1.342 116 H CB 0.213 30.107 29.762 0.220 0.000 1.389 116 H HN 0.121 nan 8.280 nan 0.000 0.511 117 S N -0.053 115.559 115.700 -0.146 0.000 2.368 117 S HA -0.070 4.340 4.470 -0.099 0.000 0.224 117 S C 1.987 176.419 174.600 -0.279 0.000 1.029 117 S CA 1.335 59.411 58.200 -0.206 0.000 0.988 117 S CB -0.038 63.073 63.200 -0.149 0.000 0.838 117 S HN 0.470 nan 8.310 nan 0.000 0.462 118 R N -0.105 120.160 120.500 -0.391 0.000 2.223 118 R HA 0.132 4.413 4.340 -0.099 0.000 0.198 118 R C 0.047 175.869 176.300 -0.796 0.000 0.984 118 R CA 0.640 56.358 56.100 -0.638 0.000 1.018 118 R CB 0.185 29.954 30.300 -0.884 0.000 0.945 118 R HN 0.402 nan 8.270 nan 0.000 0.479 119 H N -0.414 118.593 119.070 -0.105 0.000 2.716 119 H HA 0.181 4.677 4.556 -0.100 0.000 0.230 119 H C -2.030 173.294 175.328 -0.006 0.000 1.401 119 H CA -1.832 54.184 56.048 -0.053 0.000 1.168 119 H CB 0.928 30.656 29.762 -0.056 0.000 1.935 119 H HN 0.050 nan 8.280 nan 0.000 0.538 120 P HA -0.105 nan 4.420 nan 0.000 0.217 120 P C 1.802 179.136 177.300 0.058 0.000 1.150 120 P CA 1.243 64.309 63.100 -0.056 0.000 0.832 120 P CB 0.008 31.612 31.700 -0.160 0.000 0.787 121 G N -0.095 108.746 108.800 0.068 0.000 2.471 121 G HA2 -0.156 3.744 3.960 -0.099 0.000 0.219 121 G HA3 -0.156 3.744 3.960 -0.099 0.000 0.219 121 G C 1.012 175.993 174.900 0.134 0.000 1.125 121 G CA 0.570 45.720 45.100 0.083 0.000 0.775 121 G HN 0.241 nan 8.290 nan 0.000 0.548 122 D N -1.087 119.433 120.400 0.200 0.000 2.440 122 D HA 0.155 4.736 4.640 -0.099 0.000 0.216 122 D C -0.511 176.016 176.300 0.378 0.000 1.150 122 D CA -0.296 53.869 54.000 0.275 0.000 0.832 122 D CB 0.576 41.535 40.800 0.265 0.000 0.992 122 D HN 0.246 nan 8.370 nan 0.000 0.502 123 F N 1.158 121.172 119.950 0.106 0.000 2.605 123 F HA 0.323 4.788 4.527 -0.102 0.000 0.391 123 F C 0.828 176.698 175.800 0.116 0.000 1.429 123 F CA -0.720 57.351 58.000 0.119 0.000 1.138 123 F CB 0.528 39.613 39.000 0.143 0.000 1.198 123 F HN -0.214 nan 8.300 nan 0.000 0.516 124 G N 0.391 109.219 108.800 0.047 0.000 2.631 124 G HA2 0.320 4.220 3.960 -0.099 0.000 0.271 124 G HA3 0.320 4.220 3.960 -0.099 0.000 0.271 124 G C 1.123 175.941 174.900 -0.136 0.000 1.302 124 G CA 0.061 45.151 45.100 -0.016 0.000 1.002 124 G HN 0.463 nan 8.290 nan 0.000 0.519 125 A N -0.230 122.534 122.820 -0.094 0.000 1.933 125 A HA -0.090 4.170 4.320 -0.099 0.000 0.218 125 A C 2.074 179.567 177.584 -0.151 0.000 1.175 125 A CA 2.300 54.260 52.037 -0.129 0.000 0.628 125 A CB -0.557 18.399 19.000 -0.073 0.000 0.814 125 A HN 0.718 nan 8.150 nan 0.000 0.444 126 D N 0.701 121.035 120.400 -0.109 0.000 2.097 126 D HA -0.084 4.497 4.640 -0.099 0.000 0.195 126 D C 1.823 178.049 176.300 -0.125 0.000 0.989 126 D CA 1.722 55.665 54.000 -0.094 0.000 0.827 126 D CB -0.914 39.852 40.800 -0.057 0.000 0.966 126 D HN 0.383 nan 8.370 nan 0.000 0.456 127 A N 0.285 123.016 122.820 -0.149 0.000 1.968 127 A HA -0.172 4.089 4.320 -0.099 0.000 0.217 127 A C 2.292 179.635 177.584 -0.402 0.000 1.169 127 A CA 1.464 53.411 52.037 -0.150 0.000 0.638 127 A CB -0.685 18.314 19.000 -0.002 0.000 0.812 127 A HN 0.277 nan 8.150 nan 0.000 0.446 128 Q N -0.653 118.698 119.800 -0.750 0.000 2.084 128 Q HA -0.115 4.166 4.340 -0.099 0.000 0.202 128 Q C 2.187 178.028 176.000 -0.266 0.000 0.978 128 Q CA 1.352 56.693 55.803 -0.770 0.000 0.844 128 Q CB -0.435 27.953 28.738 -0.584 0.000 0.898 128 Q HN 0.677 nan 8.270 nan 0.000 0.426 129 G N 0.432 109.114 108.800 -0.196 0.000 2.408 129 G HA2 -0.199 3.701 3.960 -0.099 0.000 0.217 129 G HA3 -0.199 3.701 3.960 -0.099 0.000 0.217 129 G C 1.459 176.300 174.900 -0.098 0.000 1.150 129 G CA 0.777 45.808 45.100 -0.114 0.000 0.776 129 G HN 0.413 nan 8.290 nan 0.000 0.542 130 A N 0.330 123.087 122.820 -0.105 0.000 1.898 130 A HA 0.047 4.307 4.320 -0.099 0.000 0.216 130 A C 2.297 179.833 177.584 -0.079 0.000 1.181 130 A CA 2.140 54.108 52.037 -0.115 0.000 0.620 130 A CB -0.342 18.602 19.000 -0.092 0.000 0.819 130 A HN 0.377 nan 8.150 nan 0.000 0.442 131 M N 0.739 120.359 119.600 0.033 0.000 2.175 131 M HA -0.109 4.311 4.480 -0.099 0.000 0.264 131 M C 1.742 178.091 176.300 0.082 0.000 1.063 131 M CA 1.862 57.242 55.300 0.133 0.000 1.119 131 M CB -0.845 32.000 32.600 0.408 0.000 1.377 131 M HN 0.603 nan 8.290 nan 0.000 0.415 132 N N -0.083 118.648 118.700 0.052 0.000 2.120 132 N HA -0.206 4.475 4.740 -0.099 0.000 0.188 132 N C 1.574 177.084 175.510 -0.001 0.000 1.024 132 N CA 1.383 54.456 53.050 0.038 0.000 0.852 132 N CB -0.009 38.487 38.487 0.015 0.000 1.003 132 N HN 0.465 nan 8.380 nan 0.000 0.424 133 K N 0.385 120.751 120.400 -0.056 0.000 2.057 133 K HA -0.055 4.205 4.320 -0.099 0.000 0.207 133 K C 2.142 178.681 176.600 -0.101 0.000 1.049 133 K CA 1.158 57.388 56.287 -0.094 0.000 0.931 133 K CB -0.123 32.279 32.500 -0.163 0.000 0.714 133 K HN 0.212 nan 8.250 nan 0.000 0.440 134 A N 1.356 124.096 122.820 -0.134 0.000 1.898 134 A HA -0.109 4.152 4.320 -0.099 0.000 0.216 134 A C 2.076 179.703 177.584 0.070 0.000 1.181 134 A CA 1.188 53.176 52.037 -0.082 0.000 0.620 134 A CB -0.527 18.431 19.000 -0.071 0.000 0.819 134 A HN 0.153 nan 8.150 nan 0.000 0.442 135 L N -0.829 120.429 121.223 0.058 0.000 2.217 135 L HA -0.121 4.159 4.340 -0.099 0.000 0.211 135 L C 2.506 179.472 176.870 0.160 0.000 1.107 135 L CA 1.006 55.912 54.840 0.110 0.000 0.783 135 L CB -0.528 41.577 42.059 0.077 0.000 0.919 135 L HN 0.454 nan 8.230 nan 0.000 0.442 136 E N 0.223 120.475 120.200 0.086 0.000 2.077 136 E HA -0.251 4.040 4.350 -0.099 0.000 0.193 136 E C 2.135 178.774 176.600 0.065 0.000 0.989 136 E CA 1.118 57.553 56.400 0.057 0.000 0.800 136 E CB -0.121 29.590 29.700 0.018 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.765 122.043 121.223 0.092 0.000 2.046 137 L HA -0.162 4.118 4.340 -0.099 0.000 0.208 137 L C 2.131 179.105 176.870 0.173 0.000 1.077 137 L CA 1.508 56.429 54.840 0.134 0.000 0.747 137 L CB -0.654 41.516 42.059 0.185 0.000 0.896 137 L HN 0.090 nan 8.230 nan 0.000 0.432 138 F N 0.346 120.313 119.950 0.029 0.000 2.065 138 F HA -0.283 4.202 4.527 -0.069 0.000 0.298 138 F C 2.552 178.287 175.800 -0.108 0.000 1.112 138 F CA 1.915 59.862 58.000 -0.088 0.000 1.212 138 F CB -0.214 38.731 39.000 -0.091 0.000 0.975 138 F HN 0.002 nan 8.300 nan 0.000 0.476 139 R N 0.384 120.800 120.500 -0.139 0.000 2.075 139 R HA -0.173 4.107 4.340 -0.099 0.000 0.232 139 R C 2.380 178.528 176.300 -0.252 0.000 1.126 139 R CA 1.592 57.518 56.100 -0.290 0.000 0.963 139 R CB -0.525 29.714 30.300 -0.102 0.000 0.858 139 R HN 0.346 nan 8.270 nan 0.000 0.435 140 K N 0.965 121.289 120.400 -0.126 0.000 2.032 140 K HA -0.190 4.071 4.320 -0.099 0.000 0.209 140 K C 1.167 177.703 176.600 -0.107 0.000 1.048 140 K CA 2.065 58.297 56.287 -0.092 0.000 0.927 140 K CB 0.024 32.507 32.500 -0.028 0.000 0.712 140 K HN 0.010 nan 8.250 nan 0.000 0.441 141 D N 0.656 120.993 120.400 -0.105 0.000 2.149 141 D HA -0.084 4.497 4.640 -0.099 0.000 0.201 141 D C 1.957 178.154 176.300 -0.172 0.000 0.972 141 D CA 0.675 54.627 54.000 -0.079 0.000 0.835 141 D CB 0.013 40.839 40.800 0.043 0.000 0.966 141 D HN 0.207 nan 8.370 nan 0.000 0.476 142 I N 1.202 121.563 120.570 -0.349 0.000 2.226 142 I HA -0.184 3.927 4.170 -0.099 0.000 0.245 142 I C 2.372 178.311 176.117 -0.297 0.000 1.100 142 I CA 0.684 61.759 61.300 -0.376 0.000 1.374 142 I CB -0.988 36.602 38.000 -0.683 0.000 1.057 142 I HN -0.105 nan 8.210 nan 0.000 0.413 143 A N 0.919 123.541 122.820 -0.330 0.000 1.933 143 A HA -0.123 4.137 4.320 -0.099 0.000 0.218 143 A C 2.562 180.111 177.584 -0.058 0.000 1.175 143 A CA 1.846 53.734 52.037 -0.248 0.000 0.628 143 A CB -0.631 18.247 19.000 -0.203 0.000 0.814 143 A HN 0.425 nan 8.150 nan 0.000 0.444 144 A N -0.210 122.581 122.820 -0.049 0.000 1.930 144 A HA -0.136 4.124 4.320 -0.099 0.000 0.217 144 A C 2.108 179.717 177.584 0.042 0.000 1.175 144 A CA 1.711 53.749 52.037 0.001 0.000 0.627 144 A CB -0.355 18.642 19.000 -0.006 0.000 0.815 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 K N -1.507 118.924 120.400 0.051 0.000 2.062 145 K HA -0.093 4.167 4.320 -0.099 0.000 0.205 145 K C 1.844 178.543 176.600 0.165 0.000 1.051 145 K CA 1.483 57.821 56.287 0.086 0.000 0.941 145 K CB -0.364 32.175 32.500 0.065 0.000 0.719 145 K HN 0.665 nan 8.250 nan 0.000 0.440 146 Y N 1.513 121.795 120.300 -0.030 0.000 2.128 146 Y HA -0.295 4.229 4.550 -0.044 0.000 0.284 146 Y C 2.644 178.592 175.900 0.080 0.000 1.154 146 Y CA 1.192 59.306 58.100 0.024 0.000 1.149 146 Y CB 0.015 38.477 38.460 0.005 0.000 0.976 146 Y HN 0.044 nan 8.280 nan 0.000 0.505 147 K N 0.766 121.286 120.400 0.200 0.000 2.057 147 K HA -0.272 3.988 4.320 -0.099 0.000 0.207 147 K C 2.063 178.713 176.600 0.084 0.000 1.049 147 K CA 1.738 58.093 56.287 0.114 0.000 0.931 147 K CB -0.204 32.335 32.500 0.064 0.000 0.714 147 K HN 0.362 nan 8.250 nan 0.000 0.440 148 E N 0.669 120.916 120.200 0.078 0.000 2.070 148 E HA -0.221 4.069 4.350 -0.099 0.000 0.197 148 E C 1.752 178.391 176.600 0.066 0.000 1.004 148 E CA 1.451 57.884 56.400 0.056 0.000 0.805 148 E CB -0.098 29.630 29.700 0.047 0.000 0.744 148 E HN 0.371 nan 8.360 nan 0.000 0.451 149 L N -0.519 120.770 121.223 0.110 0.000 2.599 149 L HA 0.133 4.414 4.340 -0.099 0.000 0.230 149 L C 1.333 178.309 176.870 0.178 0.000 1.141 149 L CA 0.445 55.386 54.840 0.169 0.000 0.877 149 L CB 0.101 42.275 42.059 0.193 0.000 1.009 149 L HN 0.500 nan 8.230 nan 0.000 0.447 150 G N -0.759 108.089 108.800 0.080 0.000 2.142 150 G HA2 -0.319 3.582 3.960 -0.099 0.000 0.225 150 G HA3 -0.319 3.582 3.960 -0.099 0.000 0.225 150 G C 0.088 174.825 174.900 -0.272 0.000 1.015 150 G CA -0.085 44.952 45.100 -0.106 0.000 0.716 150 G HN 0.435 nan 8.290 nan 0.000 0.508 151 Y N -1.009 119.263 120.300 -0.047 0.000 2.641 151 Y HA 0.309 4.790 4.550 -0.114 0.000 0.248 151 Y C 2.147 178.099 175.900 0.086 0.000 1.170 151 Y CA 0.526 58.595 58.100 -0.052 0.000 1.201 151 Y CB 0.568 38.876 38.460 -0.253 0.000 1.232 151 Y HN 0.394 nan 8.280 nan 0.000 0.537 152 Q N 0.916 120.847 119.800 0.218 0.000 2.172 152 Q HA 0.230 4.511 4.340 -0.099 0.000 0.200 152 Q C 0.964 177.020 176.000 0.094 0.000 0.964 152 Q CA 1.189 57.100 55.803 0.181 0.000 0.855 152 Q CB 0.174 28.975 28.738 0.105 0.000 0.918 152 Q HN 0.539 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.831 108.800 0.051 0.000 5.446 153 G HA2 0.000 3.901 3.960 -0.099 0.000 0.244 153 G HA3 0.000 3.901 3.960 -0.099 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