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 2zst_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 0.000 176.061 176.094 -0.055 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 3.561 124.710 121.223 -0.123 0.000 2.452 2 L HA 0.542 4.827 4.340 -0.091 0.000 0.267 2 L C 1.080 177.855 176.870 -0.158 0.000 1.188 2 L CA 0.858 55.481 54.840 -0.361 0.000 0.821 2 L CB 1.333 42.702 42.059 -1.152 0.000 1.102 2 L HN 0.948 nan 8.230 nan 0.000 0.470 3 S N 0.709 116.322 115.700 -0.144 0.000 2.614 3 S HA 0.184 4.599 4.470 -0.091 0.000 0.265 3 S C 0.910 175.558 174.600 0.079 0.000 1.303 3 S CA -0.601 57.593 58.200 -0.009 0.000 1.000 3 S CB 0.811 63.996 63.200 -0.026 0.000 0.935 3 S HN 0.588 nan 8.310 nan 0.000 0.551 4 E N 1.621 121.915 120.200 0.156 0.000 2.118 4 E HA -0.094 4.201 4.350 -0.091 0.000 0.195 4 E C 2.129 178.819 176.600 0.151 0.000 0.992 4 E CA 1.542 58.068 56.400 0.210 0.000 0.804 4 E CB -1.136 28.646 29.700 0.136 0.000 0.741 4 E HN 0.898 nan 8.360 nan 0.000 0.458 5 G N 1.164 110.005 108.800 0.070 0.000 2.446 5 G HA2 -0.293 3.612 3.960 -0.091 0.000 0.217 5 G HA3 -0.293 3.612 3.960 -0.091 0.000 0.217 5 G C 1.503 176.418 174.900 0.026 0.000 1.168 5 G CA 0.853 45.977 45.100 0.041 0.000 0.771 5 G HN 0.299 nan 8.290 nan 0.000 0.551 6 E N -0.467 119.709 120.200 -0.040 0.000 2.110 6 E HA -0.124 4.171 4.350 -0.091 0.000 0.193 6 E C 2.191 178.739 176.600 -0.086 0.000 0.988 6 E CA 0.725 57.053 56.400 -0.120 0.000 0.804 6 E CB -0.205 29.342 29.700 -0.256 0.000 0.745 6 E HN 0.726 nan 8.360 nan 0.000 0.458 7 W N 1.307 122.624 121.300 0.028 0.000 2.363 7 W HA -0.181 4.421 4.660 -0.096 0.000 0.296 7 W C 2.544 179.097 176.519 0.057 0.000 1.212 7 W CA 0.746 58.113 57.345 0.036 0.000 1.260 7 W CB -0.011 29.464 29.460 0.025 0.000 1.131 7 W HN 0.163 nan 8.180 nan 0.000 0.530 8 Q N 0.541 120.502 119.800 0.268 0.000 2.124 8 Q HA -0.214 4.071 4.340 -0.091 0.000 0.202 8 Q C 2.068 178.185 176.000 0.194 0.000 0.977 8 Q CA 1.554 57.475 55.803 0.196 0.000 0.850 8 Q CB -0.366 28.444 28.738 0.119 0.000 0.901 8 Q HN 0.370 nan 8.270 nan 0.000 0.429 9 L N -0.631 120.681 121.223 0.148 0.000 2.027 9 L HA -0.187 4.098 4.340 -0.091 0.000 0.206 9 L C 2.368 179.383 176.870 0.242 0.000 1.074 9 L CA 0.772 55.705 54.840 0.156 0.000 0.745 9 L CB -0.454 41.650 42.059 0.074 0.000 0.898 9 L HN 0.132 nan 8.230 nan 0.000 0.433 10 V N 0.242 120.290 119.914 0.224 0.000 2.255 10 V HA -0.309 3.757 4.120 -0.091 0.000 0.247 10 V C 2.267 178.556 176.094 0.325 0.000 1.051 10 V CA 1.884 64.350 62.300 0.277 0.000 1.018 10 V CB -0.390 31.582 31.823 0.249 0.000 0.641 10 V HN 0.365 nan 8.190 nan 0.000 0.445 11 L N -1.034 120.378 121.223 0.315 0.000 2.395 11 L HA -0.061 4.225 4.340 -0.091 0.000 0.218 11 L C 2.414 179.435 176.870 0.250 0.000 1.130 11 L CA 0.907 55.921 54.840 0.291 0.000 0.826 11 L CB -0.650 41.545 42.059 0.227 0.000 0.941 11 L HN 0.445 nan 8.230 nan 0.000 0.451 12 H N -0.376 118.786 119.070 0.152 0.000 2.357 12 H HA -0.160 4.341 4.556 -0.092 0.000 0.301 12 H C 2.160 177.521 175.328 0.055 0.000 1.082 12 H CA 1.925 58.029 56.048 0.094 0.000 1.342 12 H CB 0.065 29.879 29.762 0.086 0.000 1.389 12 H HN 0.038 nan 8.280 nan 0.000 0.511 13 V N 0.299 120.259 119.914 0.076 0.000 2.427 13 V HA -0.183 3.882 4.120 -0.091 0.000 0.248 13 V C 2.145 178.126 176.094 -0.189 0.000 1.051 13 V CA 1.829 64.085 62.300 -0.073 0.000 1.048 13 V CB -0.569 31.338 31.823 0.140 0.000 0.666 13 V HN 0.707 nan 8.190 nan 0.000 0.456 14 W N 0.519 121.734 121.300 -0.141 0.000 2.374 14 W HA -0.194 4.414 4.660 -0.087 0.000 0.288 14 W C 2.290 178.676 176.519 -0.222 0.000 1.218 14 W CA 1.818 59.057 57.345 -0.175 0.000 1.245 14 W CB -0.315 29.102 29.460 -0.072 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.545 15 A N 0.779 123.507 122.820 -0.153 0.000 1.972 15 A HA -0.217 4.048 4.320 -0.091 0.000 0.219 15 A C 1.951 179.317 177.584 -0.363 0.000 1.169 15 A CA 1.559 53.466 52.037 -0.217 0.000 0.635 15 A CB -0.589 18.326 19.000 -0.142 0.000 0.810 15 A HN 0.093 nan 8.150 nan 0.000 0.446 16 K N -0.224 119.882 120.400 -0.489 0.000 2.147 16 K HA -0.035 4.230 4.320 -0.091 0.000 0.205 16 K C 1.858 178.080 176.600 -0.629 0.000 1.049 16 K CA 1.200 57.148 56.287 -0.565 0.000 0.936 16 K CB -0.824 31.154 32.500 -0.871 0.000 0.722 16 K HN 0.378 nan 8.250 nan 0.000 0.446 17 V N 1.670 121.035 119.914 -0.914 0.000 2.548 17 V HA -0.146 3.920 4.120 -0.091 0.000 0.249 17 V C 1.887 177.465 176.094 -0.861 0.000 1.055 17 V CA 1.386 62.922 62.300 -1.274 0.000 1.065 17 V CB -0.415 30.325 31.823 -1.804 0.000 0.681 17 V HN 0.344 nan 8.190 nan 0.000 0.462 18 E N 0.282 120.080 120.200 -0.670 0.000 2.409 18 E HA -0.091 4.204 4.350 -0.091 0.000 0.198 18 E C 2.072 178.539 176.600 -0.222 0.000 1.024 18 E CA 0.854 57.031 56.400 -0.373 0.000 0.861 18 E CB -0.133 29.424 29.700 -0.240 0.000 0.788 18 E HN 0.615 nan 8.360 nan 0.000 0.521 19 A N 1.059 123.753 122.820 -0.211 0.000 2.169 19 A HA -0.069 4.196 4.320 -0.091 0.000 0.212 19 A C 0.873 178.429 177.584 -0.046 0.000 1.153 19 A CA 0.662 52.640 52.037 -0.098 0.000 0.756 19 A CB 0.430 19.390 19.000 -0.068 0.000 0.813 19 A HN 0.076 nan 8.150 nan 0.000 0.471 20 D N -1.190 119.188 120.400 -0.037 0.000 2.978 20 D HA 0.235 4.821 4.640 -0.091 0.000 0.268 20 D C 0.672 177.027 176.300 0.092 0.000 1.252 20 D CA -0.168 53.866 54.000 0.057 0.000 0.771 20 D CB 0.087 40.961 40.800 0.123 0.000 1.361 20 D HN -0.121 nan 8.370 nan 0.000 0.558 21 V N 1.076 120.966 119.914 -0.039 0.000 2.343 21 V HA -0.166 3.899 4.120 -0.091 0.000 0.247 21 V C 2.627 178.726 176.094 0.008 0.000 1.051 21 V CA 2.214 64.469 62.300 -0.075 0.000 1.036 21 V CB -0.677 31.106 31.823 -0.067 0.000 0.654 21 V HN 0.521 nan 8.190 nan 0.000 0.451 22 A N 0.549 123.376 122.820 0.011 0.000 1.933 22 A HA -0.069 4.196 4.320 -0.091 0.000 0.218 22 A C 2.417 180.001 177.584 -0.000 0.000 1.175 22 A CA 1.883 53.924 52.037 0.007 0.000 0.628 22 A CB -1.187 17.816 19.000 0.004 0.000 0.814 22 A HN 0.528 nan 8.150 nan 0.000 0.444 23 G N -1.155 107.646 108.800 0.002 0.000 2.418 23 G HA2 -0.231 3.675 3.960 -0.091 0.000 0.217 23 G HA3 -0.231 3.675 3.960 -0.091 0.000 0.217 23 G C 1.383 176.227 174.900 -0.093 0.000 1.158 23 G CA 1.323 46.387 45.100 -0.060 0.000 0.771 23 G HN 0.684 nan 8.290 nan 0.000 0.545 24 H N 0.161 119.167 119.070 -0.107 0.000 2.321 24 H HA 0.037 4.538 4.556 -0.092 0.000 0.300 24 H C 2.858 178.125 175.328 -0.103 0.000 1.087 24 H CA 1.419 57.397 56.048 -0.117 0.000 1.319 24 H CB -0.427 29.236 29.762 -0.165 0.000 1.379 24 H HN 0.346 nan 8.280 nan 0.000 0.501 25 G N 0.212 109.041 108.800 0.048 0.000 2.476 25 G HA2 -0.321 3.584 3.960 -0.091 0.000 0.218 25 G HA3 -0.321 3.584 3.960 -0.091 0.000 0.218 25 G C 1.493 176.347 174.900 -0.077 0.000 1.164 25 G CA 0.943 46.034 45.100 -0.016 0.000 0.768 25 G HN 0.411 nan 8.290 nan 0.000 0.560 26 Q N -0.036 119.715 119.800 -0.081 0.000 2.061 26 Q HA -0.137 4.148 4.340 -0.091 0.000 0.204 26 Q C 2.312 178.228 176.000 -0.140 0.000 0.984 26 Q CA 1.597 57.327 55.803 -0.122 0.000 0.846 26 Q CB -0.129 28.550 28.738 -0.097 0.000 0.902 26 Q HN 0.365 nan 8.270 nan 0.000 0.421 27 D N 0.260 120.590 120.400 -0.117 0.000 2.117 27 D HA -0.103 4.482 4.640 -0.091 0.000 0.198 27 D C 1.828 178.061 176.300 -0.111 0.000 0.982 27 D CA 0.871 54.802 54.000 -0.114 0.000 0.828 27 D CB -0.132 40.596 40.800 -0.119 0.000 0.967 27 D HN 0.234 nan 8.370 nan 0.000 0.464 28 I N 0.489 121.004 120.570 -0.092 0.000 2.179 28 I HA -0.236 3.879 4.170 -0.091 0.000 0.242 28 I C 2.385 178.380 176.117 -0.204 0.000 1.088 28 I CA 0.750 61.996 61.300 -0.090 0.000 1.357 28 I CB -0.131 37.850 38.000 -0.031 0.000 1.051 28 I HN -0.025 nan 8.210 nan 0.000 0.409 29 L N 0.249 121.285 121.223 -0.311 0.000 2.046 29 L HA -0.229 4.057 4.340 -0.091 0.000 0.208 29 L C 2.520 178.904 176.870 -0.810 0.000 1.077 29 L CA 1.463 55.889 54.840 -0.689 0.000 0.747 29 L CB -0.488 41.133 42.059 -0.730 0.000 0.896 29 L HN 0.237 nan 8.230 nan 0.000 0.432 30 I N -0.372 119.953 120.570 -0.409 0.000 2.208 30 I HA -0.307 3.808 4.170 -0.091 0.000 0.245 30 I C 2.803 178.817 176.117 -0.172 0.000 1.097 30 I CA 1.112 62.276 61.300 -0.227 0.000 1.363 30 I CB -0.261 37.659 38.000 -0.133 0.000 1.051 30 I HN 0.216 nan 8.210 nan 0.000 0.413 31 R N 1.209 121.607 120.500 -0.170 0.000 2.096 31 R HA -0.182 4.103 4.340 -0.091 0.000 0.235 31 R C 2.115 178.350 176.300 -0.110 0.000 1.127 31 R CA 1.408 57.427 56.100 -0.136 0.000 0.968 31 R CB -0.625 29.604 30.300 -0.119 0.000 0.861 31 R HN 0.264 nan 8.270 nan 0.000 0.440 32 L N -0.488 120.646 121.223 -0.148 0.000 2.017 32 L HA -0.039 4.246 4.340 -0.091 0.000 0.208 32 L C 1.642 178.556 176.870 0.072 0.000 1.073 32 L CA 1.791 56.613 54.840 -0.030 0.000 0.745 32 L CB -0.610 41.370 42.059 -0.132 0.000 0.894 32 L HN 0.125 nan 8.230 nan 0.000 0.432 33 F N 0.128 120.061 119.950 -0.027 0.000 2.259 33 F HA -0.050 4.421 4.527 -0.094 0.000 0.298 33 F C 2.381 178.136 175.800 -0.076 0.000 1.088 33 F CA 0.883 58.859 58.000 -0.040 0.000 1.358 33 F CB -0.912 38.039 39.000 -0.082 0.000 1.040 33 F HN 0.124 nan 8.300 nan 0.000 0.505 34 K N -0.285 120.162 120.400 0.079 0.000 2.062 34 K HA -0.064 4.201 4.320 -0.091 0.000 0.205 34 K C 2.202 178.729 176.600 -0.121 0.000 1.051 34 K CA 1.439 57.709 56.287 -0.028 0.000 0.941 34 K CB -0.260 32.205 32.500 -0.059 0.000 0.719 34 K HN 0.052 nan 8.250 nan 0.000 0.440 35 S N -0.113 115.476 115.700 -0.186 0.000 2.387 35 S HA -0.055 4.360 4.470 -0.091 0.000 0.226 35 S C 0.401 174.549 174.600 -0.754 0.000 1.026 35 S CA 0.821 58.749 58.200 -0.453 0.000 0.972 35 S CB -0.038 62.856 63.200 -0.511 0.000 0.814 35 S HN 0.318 nan 8.310 nan 0.000 0.477 36 H N -0.489 118.465 119.070 -0.194 0.000 2.651 36 H HA 0.245 4.751 4.556 -0.083 0.000 0.252 36 H C -2.481 172.780 175.328 -0.112 0.000 1.365 36 H CA -1.556 54.324 56.048 -0.280 0.000 1.539 36 H CB 1.093 30.508 29.762 -0.579 0.000 1.621 36 H HN 0.122 nan 8.280 nan 0.000 0.526 37 P HA -0.175 nan 4.420 nan 0.000 0.220 37 P C 1.761 179.078 177.300 0.028 0.000 1.148 37 P CA 1.010 64.119 63.100 0.014 0.000 0.803 37 P CB 0.417 32.107 31.700 -0.016 0.000 0.782 38 E N 0.092 120.304 120.200 0.021 0.000 2.267 38 E HA -0.196 4.099 4.350 -0.091 0.000 0.197 38 E C 1.328 177.950 176.600 0.037 0.000 0.998 38 E CA 2.037 58.465 56.400 0.048 0.000 0.830 38 E CB -1.564 28.186 29.700 0.084 0.000 0.751 38 E HN 0.332 nan 8.360 nan 0.000 0.491 39 T N -0.565 113.988 114.554 -0.002 0.000 2.904 39 T HA -0.081 4.215 4.350 -0.091 0.000 0.267 39 T C 1.973 176.893 174.700 0.368 0.000 1.059 39 T CA 0.823 63.018 62.100 0.158 0.000 1.137 39 T CB -0.356 68.671 68.868 0.266 0.000 0.879 39 T HN 0.134 nan 8.240 nan 0.000 0.467 40 L N 1.868 123.176 121.223 0.142 0.000 2.131 40 L HA 0.106 4.391 4.340 -0.091 0.000 0.210 40 L C 2.418 179.327 176.870 0.065 0.000 1.092 40 L CA 1.894 56.607 54.840 -0.211 0.000 0.759 40 L CB -0.969 40.805 42.059 -0.475 0.000 0.903 40 L HN 0.330 nan 8.230 nan 0.000 0.435 41 E N -0.711 119.546 120.200 0.094 0.000 2.338 41 E HA -0.177 4.119 4.350 -0.091 0.000 0.197 41 E C 1.743 178.416 176.600 0.121 0.000 1.007 41 E CA 0.751 57.209 56.400 0.097 0.000 0.849 41 E CB -0.001 29.753 29.700 0.091 0.000 0.774 41 E HN 0.284 nan 8.360 nan 0.000 0.506 42 K N -0.237 120.267 120.400 0.172 0.000 2.439 42 K HA -0.021 4.244 4.320 -0.091 0.000 0.197 42 K C -0.361 176.155 176.600 -0.140 0.000 1.041 42 K CA 0.374 56.683 56.287 0.037 0.000 0.970 42 K CB 0.011 32.536 32.500 0.042 0.000 0.773 42 K HN 0.151 nan 8.250 nan 0.000 0.479 43 F N 1.363 121.332 119.950 0.031 0.000 2.308 43 F HA 0.141 4.613 4.527 -0.091 0.000 0.370 43 F C 1.057 176.786 175.800 -0.119 0.000 1.100 43 F CA -0.739 57.224 58.000 -0.061 0.000 1.108 43 F CB 1.210 40.227 39.000 0.029 0.000 1.293 43 F HN -0.170 nan 8.300 nan 0.000 0.478 44 D N 1.386 121.786 120.400 0.000 0.000 2.218 44 D HA -0.145 4.440 4.640 -0.091 0.000 0.204 44 D C 2.258 178.528 176.300 -0.049 0.000 0.976 44 D CA 1.074 55.066 54.000 -0.013 0.000 0.853 44 D CB -0.013 40.766 40.800 -0.035 0.000 0.939 44 D HN 0.481 nan 8.370 nan 0.000 0.481 45 R N -0.945 119.438 120.500 -0.195 0.000 2.127 45 R HA -0.126 4.159 4.340 -0.091 0.000 0.238 45 R C 0.868 176.977 176.300 -0.318 0.000 1.134 45 R CA 1.106 56.959 56.100 -0.413 0.000 0.975 45 R CB 0.032 29.736 30.300 -0.993 0.000 0.865 45 R HN 0.159 nan 8.270 nan 0.000 0.447 46 F N -0.902 119.089 119.950 0.069 0.000 2.817 46 F HA 0.164 4.634 4.527 -0.094 0.000 0.333 46 F C 1.227 176.874 175.800 -0.255 0.000 1.085 46 F CA -0.354 57.550 58.000 -0.159 0.000 1.170 46 F CB 0.266 39.077 39.000 -0.315 0.000 1.066 46 F HN -0.084 nan 8.300 nan 0.000 0.564 47 K N 1.073 121.503 120.400 0.051 0.000 2.574 47 K HA -0.128 4.137 4.320 -0.091 0.000 0.193 47 K C 1.428 178.022 176.600 -0.009 0.000 1.035 47 K CA 1.389 57.669 56.287 -0.012 0.000 0.982 47 K CB -0.744 31.771 32.500 0.025 0.000 0.795 47 K HN 0.417 nan 8.250 nan 0.000 0.491 48 H N 0.705 119.787 119.070 0.020 0.000 2.546 48 H HA 0.090 4.591 4.556 -0.091 0.000 0.277 48 H C 0.207 175.543 175.328 0.014 0.000 1.004 48 H CA -0.081 55.977 56.048 0.016 0.000 1.231 48 H CB -0.400 29.374 29.762 0.020 0.000 1.382 48 H HN 0.137 nan 8.280 nan 0.000 0.580 49 L N 2.278 123.233 121.223 -0.447 0.000 2.315 49 L HA 0.127 4.413 4.340 -0.091 0.000 0.283 49 L C 0.716 177.500 176.870 -0.142 0.000 1.089 49 L CA -0.214 54.443 54.840 -0.305 0.000 0.833 49 L CB 0.935 42.791 42.059 -0.340 0.000 1.170 49 L HN -0.002 nan 8.230 nan 0.000 0.442 50 K N 1.240 121.597 120.400 -0.072 0.000 2.374 50 K HA 0.199 4.464 4.320 -0.091 0.000 0.202 50 K C 0.353 176.932 176.600 -0.035 0.000 1.040 50 K CA 0.133 56.393 56.287 -0.045 0.000 1.085 50 K CB 0.919 33.409 32.500 -0.017 0.000 0.873 50 K HN 0.712 nan 8.250 nan 0.000 0.539 51 T N -3.267 111.265 114.554 -0.036 0.000 2.896 51 T HA 0.287 4.582 4.350 -0.091 0.000 0.297 51 T C 0.927 175.609 174.700 -0.029 0.000 1.108 51 T CA -0.763 61.321 62.100 -0.027 0.000 1.004 51 T CB 2.633 71.490 68.868 -0.018 0.000 1.159 51 T HN 0.004 nan 8.240 nan 0.000 0.499 52 E N 0.914 121.098 120.200 -0.027 0.000 2.110 52 E HA -0.122 4.173 4.350 -0.091 0.000 0.193 52 E C 2.237 178.819 176.600 -0.030 0.000 0.988 52 E CA 1.435 57.818 56.400 -0.029 0.000 0.804 52 E CB -0.489 29.191 29.700 -0.032 0.000 0.745 52 E HN 0.788 nan 8.360 nan 0.000 0.458 53 A N 0.974 123.780 122.820 -0.024 0.000 1.940 53 A HA -0.249 4.017 4.320 -0.091 0.000 0.219 53 A C 1.923 179.497 177.584 -0.017 0.000 1.176 53 A CA 1.768 53.793 52.037 -0.020 0.000 0.631 53 A CB -0.514 18.478 19.000 -0.014 0.000 0.814 53 A HN 0.352 nan 8.150 nan 0.000 0.446 54 E N -0.686 119.504 120.200 -0.016 0.000 2.072 54 E HA -0.170 4.126 4.350 -0.091 0.000 0.191 54 E C 2.107 178.691 176.600 -0.026 0.000 0.985 54 E CA 1.384 57.779 56.400 -0.009 0.000 0.801 54 E CB -0.280 29.413 29.700 -0.012 0.000 0.750 54 E HN 0.670 nan 8.360 nan 0.000 0.452 55 M N 0.652 120.224 119.600 -0.047 0.000 2.082 55 M HA -0.228 4.197 4.480 -0.091 0.000 0.258 55 M C 2.169 178.432 176.300 -0.061 0.000 1.069 55 M CA 1.612 56.873 55.300 -0.065 0.000 1.102 55 M CB -0.266 32.308 32.600 -0.043 0.000 1.336 55 M HN -0.063 nan 8.290 nan 0.000 0.404 56 K N 0.093 120.464 120.400 -0.048 0.000 2.209 56 K HA -0.073 4.192 4.320 -0.091 0.000 0.204 56 K C 1.847 178.430 176.600 -0.029 0.000 1.048 56 K CA 1.282 57.542 56.287 -0.046 0.000 0.940 56 K CB -0.166 32.309 32.500 -0.041 0.000 0.729 56 K HN 0.323 nan 8.250 nan 0.000 0.451 57 A N 0.642 123.453 122.820 -0.014 0.000 2.169 57 A HA 0.006 4.271 4.320 -0.091 0.000 0.212 57 A C 0.994 178.591 177.584 0.023 0.000 1.153 57 A CA 0.162 52.202 52.037 0.006 0.000 0.756 57 A CB 0.127 19.136 19.000 0.014 0.000 0.813 57 A HN 0.129 nan 8.150 nan 0.000 0.471 58 S N -0.048 115.664 115.700 0.020 0.000 2.416 58 S HA 0.252 4.667 4.470 -0.091 0.000 0.287 58 S C 0.890 175.524 174.600 0.056 0.000 1.139 58 S CA -0.242 57.995 58.200 0.061 0.000 1.058 58 S CB 0.835 64.073 63.200 0.064 0.000 0.967 58 S HN 0.427 nan 8.310 nan 0.000 0.495 59 E N 3.869 124.115 120.200 0.077 0.000 2.152 59 E HA -0.097 4.198 4.350 -0.091 0.000 0.192 59 E C 1.281 177.949 176.600 0.113 0.000 0.983 59 E CA 1.503 57.946 56.400 0.072 0.000 0.818 59 E CB -0.129 29.609 29.700 0.064 0.000 0.758 59 E HN 0.815 nan 8.360 nan 0.000 0.467 60 D N -0.875 119.629 120.400 0.173 0.000 2.144 60 D HA -0.146 4.439 4.640 -0.091 0.000 0.199 60 D C 1.744 178.252 176.300 0.347 0.000 0.984 60 D CA 0.714 54.873 54.000 0.265 0.000 0.834 60 D CB -0.097 40.894 40.800 0.319 0.000 0.955 60 D HN 0.242 nan 8.370 nan 0.000 0.465 61 L N 0.767 122.106 121.223 0.194 0.000 2.093 61 L HA -0.028 4.258 4.340 -0.091 0.000 0.208 61 L C 2.050 178.886 176.870 -0.057 0.000 1.085 61 L CA 1.703 56.419 54.840 -0.207 0.000 0.755 61 L CB -0.588 41.189 42.059 -0.471 0.000 0.904 61 L HN -0.081 nan 8.230 nan 0.000 0.435 62 K N -0.681 119.717 120.400 -0.003 0.000 2.057 62 K HA -0.192 4.073 4.320 -0.091 0.000 0.207 62 K C 2.207 178.840 176.600 0.055 0.000 1.049 62 K CA 1.266 57.554 56.287 0.003 0.000 0.931 62 K CB -0.039 32.465 32.500 0.007 0.000 0.714 62 K HN 0.228 nan 8.250 nan 0.000 0.440 63 K N -0.457 120.010 120.400 0.111 0.000 2.063 63 K HA -0.209 4.056 4.320 -0.091 0.000 0.208 63 K C 2.145 178.855 176.600 0.184 0.000 1.048 63 K CA 1.715 58.086 56.287 0.140 0.000 0.928 63 K CB -0.234 32.366 32.500 0.166 0.000 0.713 63 K HN 0.284 nan 8.250 nan 0.000 0.442 64 H N -0.299 118.866 119.070 0.159 0.000 2.462 64 H HA -0.007 4.493 4.556 -0.093 0.000 0.292 64 H C 1.843 177.243 175.328 0.119 0.000 1.049 64 H CA 1.440 57.605 56.048 0.194 0.000 1.334 64 H CB -0.306 29.677 29.762 0.369 0.000 1.404 64 H HN 0.301 nan 8.280 nan 0.000 0.544 65 G N -0.416 108.392 108.800 0.014 0.000 2.418 65 G HA2 -0.219 3.687 3.960 -0.091 0.000 0.217 65 G HA3 -0.219 3.687 3.960 -0.091 0.000 0.217 65 G C 1.845 176.723 174.900 -0.037 0.000 1.158 65 G CA 1.078 46.148 45.100 -0.050 0.000 0.771 65 G HN 0.357 nan 8.290 nan 0.000 0.545 66 V N 0.923 120.833 119.914 -0.007 0.000 2.343 66 V HA -0.190 3.875 4.120 -0.091 0.000 0.247 66 V C 3.172 179.266 176.094 -0.000 0.000 1.051 66 V CA 2.373 64.678 62.300 0.008 0.000 1.036 66 V CB -0.902 30.937 31.823 0.027 0.000 0.654 66 V HN 0.391 nan 8.190 nan 0.000 0.451 67 T N 0.017 114.552 114.554 -0.031 0.000 2.684 67 T HA -0.192 4.103 4.350 -0.091 0.000 0.267 67 T C 1.920 176.581 174.700 -0.064 0.000 1.036 67 T CA 1.821 63.895 62.100 -0.044 0.000 1.148 67 T CB -0.269 68.548 68.868 -0.086 0.000 0.863 67 T HN 0.290 nan 8.240 nan 0.000 0.436 68 V N 1.369 121.195 119.914 -0.146 0.000 2.295 68 V HA -0.081 3.984 4.120 -0.091 0.000 0.246 68 V C 2.459 178.566 176.094 0.021 0.000 1.049 68 V CA 1.468 63.735 62.300 -0.056 0.000 1.024 68 V CB -0.603 31.188 31.823 -0.054 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 L N -0.482 120.778 121.223 0.062 0.000 2.217 69 L HA -0.097 4.188 4.340 -0.091 0.000 0.211 69 L C 2.536 179.539 176.870 0.222 0.000 1.107 69 L CA 1.336 56.297 54.840 0.200 0.000 0.783 69 L CB -0.863 41.306 42.059 0.184 0.000 0.919 69 L HN 0.369 nan 8.230 nan 0.000 0.442 70 T N 0.107 114.733 114.554 0.120 0.000 2.821 70 T HA -0.113 4.182 4.350 -0.091 0.000 0.267 70 T C 2.043 176.786 174.700 0.071 0.000 1.046 70 T CA 1.303 63.468 62.100 0.109 0.000 1.139 70 T CB -0.055 68.855 68.868 0.070 0.000 0.871 70 T HN 0.435 nan 8.240 nan 0.000 0.454 71 A N 1.204 124.051 122.820 0.045 0.000 1.897 71 A HA 0.059 4.325 4.320 -0.091 0.000 0.215 71 A C 2.213 179.770 177.584 -0.045 0.000 1.181 71 A CA 1.044 53.094 52.037 0.021 0.000 0.620 71 A CB -0.776 18.251 19.000 0.046 0.000 0.821 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 L N 0.261 121.426 121.223 -0.098 0.000 2.046 72 L HA -0.047 4.238 4.340 -0.091 0.000 0.208 72 L C 2.369 178.976 176.870 -0.439 0.000 1.077 72 L CA 2.288 56.946 54.840 -0.304 0.000 0.747 72 L CB -0.969 40.881 42.059 -0.348 0.000 0.896 72 L HN 0.307 nan 8.230 nan 0.000 0.432 73 G N -1.183 107.444 108.800 -0.289 0.000 2.418 73 G HA2 -0.252 3.653 3.960 -0.091 0.000 0.217 73 G HA3 -0.252 3.653 3.960 -0.091 0.000 0.217 73 G C 1.611 176.374 174.900 -0.227 0.000 1.158 73 G CA 0.748 45.620 45.100 -0.381 0.000 0.771 73 G HN 0.627 nan 8.290 nan 0.000 0.545 74 A N 0.516 123.283 122.820 -0.087 0.000 1.972 74 A HA 0.055 4.320 4.320 -0.091 0.000 0.219 74 A C 2.381 179.919 177.584 -0.076 0.000 1.169 74 A CA 1.242 53.245 52.037 -0.056 0.000 0.635 74 A CB -0.307 18.687 19.000 -0.010 0.000 0.810 74 A HN 0.395 nan 8.150 nan 0.000 0.446 75 I N -0.544 119.967 120.570 -0.098 0.000 2.286 75 I HA -0.203 3.912 4.170 -0.091 0.000 0.245 75 I C 2.274 178.348 176.117 -0.072 0.000 1.104 75 I CA 0.826 62.102 61.300 -0.039 0.000 1.397 75 I CB -0.217 37.754 38.000 -0.049 0.000 1.072 75 I HN 0.284 nan 8.210 nan 0.000 0.417 76 L N 0.400 121.494 121.223 -0.216 0.000 2.046 76 L HA -0.218 4.067 4.340 -0.091 0.000 0.208 76 L C 2.229 178.961 176.870 -0.230 0.000 1.077 76 L CA 1.494 56.217 54.840 -0.196 0.000 0.747 76 L CB -0.568 41.238 42.059 -0.422 0.000 0.896 76 L HN 0.148 nan 8.230 nan 0.000 0.432 77 K N -0.269 120.007 120.400 -0.206 0.000 2.504 77 K HA -0.075 4.190 4.320 -0.091 0.000 0.195 77 K C 1.540 178.021 176.600 -0.198 0.000 1.036 77 K CA 0.417 56.605 56.287 -0.165 0.000 0.984 77 K CB 0.140 32.588 32.500 -0.086 0.000 0.788 77 K HN 0.083 nan 8.250 nan 0.000 0.488 78 K N 0.741 121.022 120.400 -0.198 0.000 2.444 78 K HA 0.044 4.309 4.320 -0.091 0.000 0.193 78 K C -0.115 176.266 176.600 -0.365 0.000 1.024 78 K CA 0.253 56.433 56.287 -0.179 0.000 1.077 78 K CB 0.270 32.738 32.500 -0.053 0.000 0.833 78 K HN 0.043 nan 8.250 nan 0.000 0.517 79 K N 0.053 119.986 120.400 -0.778 0.000 3.148 79 K HA -0.259 4.006 4.320 -0.091 0.000 0.267 79 K C 0.691 176.694 176.600 -0.994 0.000 0.996 79 K CA 0.297 55.557 56.287 -1.711 0.000 0.737 79 K CB -1.811 29.815 32.500 -1.457 0.000 1.308 79 K HN 0.495 nan 8.250 nan 0.000 0.470 80 G N -0.474 108.002 108.800 -0.540 0.000 2.284 80 G HA2 -0.331 3.574 3.960 -0.091 0.000 0.230 80 G HA3 -0.331 3.574 3.960 -0.091 0.000 0.230 80 G C -0.025 174.348 174.900 -0.880 0.000 1.021 80 G CA 0.350 45.124 45.100 -0.543 0.000 0.619 80 G HN 0.588 nan 8.290 nan 0.000 0.510 81 H N 1.484 120.312 119.070 -0.404 0.000 2.640 81 H HA 0.434 4.937 4.556 -0.088 0.000 0.220 81 H C 1.312 176.536 175.328 -0.174 0.000 1.852 81 H CA 0.422 56.308 56.048 -0.271 0.000 1.275 81 H CB -0.501 29.155 29.762 -0.175 0.000 1.675 81 H HN 0.776 nan 8.280 nan 0.000 0.523 82 H N -0.661 118.423 119.070 0.023 0.000 2.486 82 H HA 0.108 4.608 4.556 -0.093 0.000 0.284 82 H C 1.240 176.580 175.328 0.021 0.000 1.103 82 H CA -0.039 56.018 56.048 0.015 0.000 1.089 82 H CB 0.579 30.347 29.762 0.010 0.000 1.603 82 H HN 0.392 nan 8.280 nan 0.000 0.557 83 E N 2.550 122.879 120.200 0.215 0.000 2.085 83 E HA -0.161 4.134 4.350 -0.091 0.000 0.194 83 E C 2.336 178.996 176.600 0.099 0.000 0.994 83 E CA 1.878 58.375 56.400 0.161 0.000 0.801 83 E CB -0.240 29.516 29.700 0.094 0.000 0.743 83 E HN 0.495 nan 8.360 nan 0.000 0.453 84 A N 0.092 122.960 122.820 0.080 0.000 1.972 84 A HA -0.174 4.091 4.320 -0.091 0.000 0.219 84 A C 1.985 179.601 177.584 0.053 0.000 1.169 84 A CA 1.825 53.894 52.037 0.054 0.000 0.635 84 A CB -0.515 18.510 19.000 0.042 0.000 0.810 84 A HN 0.312 nan 8.150 nan 0.000 0.446 85 E N -0.730 119.511 120.200 0.068 0.000 2.122 85 E HA 0.030 4.325 4.350 -0.091 0.000 0.190 85 E C 1.670 178.291 176.600 0.034 0.000 0.977 85 E CA 0.376 56.808 56.400 0.053 0.000 0.820 85 E CB -0.180 29.556 29.700 0.060 0.000 0.770 85 E HN 0.382 nan 8.360 nan 0.000 0.462 86 L N 1.110 122.340 121.223 0.012 0.000 2.201 86 L HA -0.065 4.220 4.340 -0.091 0.000 0.212 86 L C 2.048 178.905 176.870 -0.021 0.000 1.105 86 L CA 1.475 56.285 54.840 -0.051 0.000 0.775 86 L CB -0.586 41.396 42.059 -0.128 0.000 0.913 86 L HN 0.032 nan 8.230 nan 0.000 0.440 87 K N 0.031 120.437 120.400 0.009 0.000 2.020 87 K HA -0.173 4.092 4.320 -0.091 0.000 0.212 87 K C -0.593 176.016 176.600 0.015 0.000 1.050 87 K CA 1.927 58.221 56.287 0.012 0.000 0.929 87 K CB -0.807 31.704 32.500 0.019 0.000 0.714 87 K HN 0.240 nan 8.250 nan 0.000 0.443 88 P HA -0.134 nan 4.420 nan 0.000 0.220 88 P C 1.453 178.794 177.300 0.068 0.000 1.152 88 P CA 0.869 63.991 63.100 0.037 0.000 0.812 88 P CB 0.010 31.738 31.700 0.046 0.000 0.792 89 L N 0.365 121.636 121.223 0.079 0.000 2.027 89 L HA -0.050 4.235 4.340 -0.091 0.000 0.206 89 L C 2.494 179.446 176.870 0.138 0.000 1.074 89 L CA 2.059 56.976 54.840 0.129 0.000 0.745 89 L CB -1.430 40.653 42.059 0.040 0.000 0.898 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.141 121.709 122.820 0.049 0.000 1.898 90 A HA -0.243 4.022 4.320 -0.091 0.000 0.216 90 A C 2.149 179.747 177.584 0.023 0.000 1.181 90 A CA 1.721 53.822 52.037 0.106 0.000 0.620 90 A CB -0.587 18.455 19.000 0.070 0.000 0.819 90 A HN 0.649 nan 8.150 nan 0.000 0.442 91 Q N 0.201 119.984 119.800 -0.028 0.000 2.030 91 Q HA -0.194 4.091 4.340 -0.091 0.000 0.204 91 Q C 2.502 178.391 176.000 -0.185 0.000 0.986 91 Q CA 2.285 58.017 55.803 -0.119 0.000 0.843 91 Q CB -0.384 28.309 28.738 -0.075 0.000 0.904 91 Q HN 0.847 nan 8.270 nan 0.000 0.420 92 S N -0.220 115.425 115.700 -0.091 0.000 2.387 92 S HA -0.160 4.255 4.470 -0.091 0.000 0.226 92 S C 1.562 175.924 174.600 -0.397 0.000 1.026 92 S CA 1.158 59.201 58.200 -0.263 0.000 0.972 92 S CB -0.367 62.720 63.200 -0.189 0.000 0.814 92 S HN 0.395 nan 8.310 nan 0.000 0.477 93 H N 1.726 120.717 119.070 -0.131 0.000 2.428 93 H HA 0.385 4.886 4.556 -0.091 0.000 0.296 93 H C 2.423 177.585 175.328 -0.278 0.000 1.062 93 H CA 1.204 57.247 56.048 -0.008 0.000 1.350 93 H CB -0.469 29.415 29.762 0.204 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.147 122.334 122.820 -0.566 0.000 1.874 94 A HA -0.112 4.153 4.320 -0.091 0.000 0.214 94 A C 2.388 179.282 177.584 -1.150 0.000 1.189 94 A CA 1.869 53.155 52.037 -1.252 0.000 0.615 94 A CB -0.655 17.292 19.000 -1.754 0.000 0.830 94 A HN 0.541 nan 8.150 nan 0.000 0.443 95 T N -3.483 110.559 114.554 -0.853 0.000 3.040 95 T HA 0.154 4.449 4.350 -0.091 0.000 0.252 95 T C 1.713 176.213 174.700 -0.333 0.000 1.064 95 T CA 1.199 62.936 62.100 -0.605 0.000 1.110 95 T CB 0.115 68.757 68.868 -0.376 0.000 0.921 95 T HN 0.413 nan 8.240 nan 0.000 0.480 96 K N -0.394 119.760 120.400 -0.410 0.000 2.225 96 K HA 0.111 4.376 4.320 -0.091 0.000 0.204 96 K C 2.126 178.538 176.600 -0.313 0.000 1.047 96 K CA 0.151 56.217 56.287 -0.369 0.000 0.970 96 K CB 0.200 32.380 32.500 -0.533 0.000 0.939 96 K HN 0.259 nan 8.250 nan 0.000 0.472 97 H N 1.348 120.274 119.070 -0.241 0.000 2.525 97 H HA 0.153 4.652 4.556 -0.095 0.000 0.275 97 H C -0.120 175.100 175.328 -0.181 0.000 0.984 97 H CA 0.626 56.523 56.048 -0.252 0.000 1.264 97 H CB 0.484 30.002 29.762 -0.407 0.000 1.432 97 H HN 0.093 nan 8.280 nan 0.000 0.549 98 K N 0.315 120.656 120.400 -0.097 0.000 3.239 98 K HA -0.121 4.144 4.320 -0.091 0.000 0.270 98 K C -0.705 175.878 176.600 -0.030 0.000 1.083 98 K CA 0.211 56.459 56.287 -0.065 0.000 0.782 98 K CB -2.171 30.318 32.500 -0.018 0.000 1.290 98 K HN 0.230 nan 8.250 nan 0.000 0.474 99 I N 1.587 122.169 120.570 0.020 0.000 2.321 99 I HA 0.255 4.370 4.170 -0.091 0.000 0.291 99 I C -1.734 174.398 176.117 0.025 0.000 0.998 99 I CA -2.747 58.573 61.300 0.033 0.000 1.227 99 I CB 0.787 38.943 38.000 0.260 0.000 1.368 99 I HN -0.104 nan 8.210 nan 0.000 0.466 100 P HA 0.195 nan 4.420 nan 0.000 0.272 100 P C 1.295 178.500 177.300 -0.159 0.000 1.223 100 P CA -0.391 62.597 63.100 -0.186 0.000 0.784 100 P CB 1.128 32.582 31.700 -0.411 0.000 0.923 101 I N 1.079 121.546 120.570 -0.172 0.000 2.264 101 I HA -0.230 3.885 4.170 -0.091 0.000 0.248 101 I C 2.001 177.989 176.117 -0.215 0.000 1.111 101 I CA 1.821 62.958 61.300 -0.271 0.000 1.382 101 I CB -1.203 36.611 38.000 -0.309 0.000 1.060 101 I HN 0.454 nan 8.210 nan 0.000 0.418 102 K N 0.861 121.127 120.400 -0.223 0.000 2.147 102 K HA -0.168 4.097 4.320 -0.091 0.000 0.205 102 K C 2.055 178.312 176.600 -0.572 0.000 1.049 102 K CA 1.480 57.548 56.287 -0.364 0.000 0.936 102 K CB -0.520 31.815 32.500 -0.275 0.000 0.722 102 K HN 0.409 nan 8.250 nan 0.000 0.446 103 Y N -0.207 119.817 120.300 -0.460 0.000 2.516 103 Y HA -0.043 4.455 4.550 -0.088 0.000 0.291 103 Y C 1.577 177.409 175.900 -0.114 0.000 1.131 103 Y CA -0.078 57.827 58.100 -0.325 0.000 1.281 103 Y CB 0.149 38.651 38.460 0.069 0.000 1.013 103 Y HN -0.034 nan 8.280 nan 0.000 0.554 104 L N -0.059 121.189 121.223 0.043 0.000 2.156 104 L HA -0.175 4.110 4.340 -0.091 0.000 0.208 104 L C 2.402 179.297 176.870 0.043 0.000 1.095 104 L CA 1.144 56.034 54.840 0.083 0.000 0.770 104 L CB -0.377 41.708 42.059 0.043 0.000 0.914 104 L HN 0.286 nan 8.230 nan 0.000 0.439 105 E N 0.822 120.967 120.200 -0.091 0.000 2.051 105 E HA -0.213 4.082 4.350 -0.091 0.000 0.192 105 E C 2.253 178.889 176.600 0.060 0.000 0.991 105 E CA 1.337 57.705 56.400 -0.052 0.000 0.799 105 E CB -0.128 29.489 29.700 -0.138 0.000 0.748 105 E HN 0.467 nan 8.360 nan 0.000 0.449 106 F N 0.582 120.503 119.950 -0.048 0.000 2.134 106 F HA -0.169 4.322 4.527 -0.061 0.000 0.299 106 F C 2.555 178.351 175.800 -0.007 0.000 1.097 106 F CA 0.309 58.208 58.000 -0.169 0.000 1.264 106 F CB -0.113 38.605 39.000 -0.471 0.000 1.001 106 F HN 0.130 nan 8.300 nan 0.000 0.479 107 I N -0.518 120.187 120.570 0.224 0.000 2.546 107 I HA -0.238 3.877 4.170 -0.091 0.000 0.255 107 I C 2.163 178.357 176.117 0.128 0.000 1.163 107 I CA 0.927 62.327 61.300 0.166 0.000 1.457 107 I CB -0.099 38.001 38.000 0.167 0.000 1.092 107 I HN 0.009 nan 8.210 nan 0.000 0.434 108 S N 0.703 116.479 115.700 0.126 0.000 2.383 108 S HA -0.139 4.276 4.470 -0.091 0.000 0.227 108 S C 1.769 176.451 174.600 0.137 0.000 1.026 108 S CA 0.960 59.224 58.200 0.107 0.000 0.981 108 S CB -0.198 63.064 63.200 0.102 0.000 0.818 108 S HN 0.464 nan 8.310 nan 0.000 0.472 109 E N 1.752 122.049 120.200 0.162 0.000 2.077 109 E HA -0.041 4.254 4.350 -0.091 0.000 0.193 109 E C 2.318 179.024 176.600 0.177 0.000 0.989 109 E CA 1.138 57.645 56.400 0.178 0.000 0.800 109 E CB -0.529 29.294 29.700 0.205 0.000 0.746 109 E HN 0.504 nan 8.360 nan 0.000 0.452 110 A N 0.975 123.886 122.820 0.152 0.000 1.930 110 A HA -0.102 4.163 4.320 -0.091 0.000 0.217 110 A C 2.339 180.000 177.584 0.128 0.000 1.175 110 A CA 0.857 52.963 52.037 0.115 0.000 0.627 110 A CB -0.579 18.460 19.000 0.066 0.000 0.815 110 A HN 0.165 nan 8.150 nan 0.000 0.443 111 I N -0.262 120.380 120.570 0.120 0.000 2.163 111 I HA -0.286 3.829 4.170 -0.091 0.000 0.243 111 I C 2.278 178.472 176.117 0.129 0.000 1.085 111 I CA 1.474 62.847 61.300 0.122 0.000 1.347 111 I CB -0.330 37.744 38.000 0.123 0.000 1.044 111 I HN 0.302 nan 8.210 nan 0.000 0.408 112 I N -0.341 120.338 120.570 0.182 0.000 2.226 112 I HA -0.337 3.778 4.170 -0.091 0.000 0.245 112 I C 2.716 178.985 176.117 0.254 0.000 1.100 112 I CA 1.323 62.783 61.300 0.267 0.000 1.374 112 I CB -0.682 37.511 38.000 0.322 0.000 1.057 112 I HN 0.364 nan 8.210 nan 0.000 0.413 113 H N 0.914 120.064 119.070 0.134 0.000 2.321 113 H HA -0.128 4.372 4.556 -0.093 0.000 0.300 113 H C 2.317 177.695 175.328 0.083 0.000 1.087 113 H CA 1.998 58.115 56.048 0.114 0.000 1.319 113 H CB 0.092 29.893 29.762 0.066 0.000 1.379 113 H HN 0.115 nan 8.280 nan 0.000 0.501 114 V N 1.369 121.379 119.914 0.159 0.000 2.407 114 V HA -0.236 3.829 4.120 -0.091 0.000 0.248 114 V C 2.987 179.041 176.094 -0.067 0.000 1.055 114 V CA 1.336 63.661 62.300 0.043 0.000 1.049 114 V CB -0.531 31.317 31.823 0.042 0.000 0.662 114 V HN 0.322 nan 8.190 nan 0.000 0.455 115 L N -0.660 120.496 121.223 -0.112 0.000 2.141 115 L HA -0.165 4.120 4.340 -0.091 0.000 0.209 115 L C 2.525 179.204 176.870 -0.318 0.000 1.094 115 L CA 1.708 56.373 54.840 -0.293 0.000 0.763 115 L CB -0.639 40.924 42.059 -0.826 0.000 0.908 115 L HN 0.468 nan 8.230 nan 0.000 0.437 116 H N -0.667 118.285 119.070 -0.196 0.000 2.363 116 H HA -0.092 4.409 4.556 -0.091 0.000 0.301 116 H C 2.387 177.671 175.328 -0.074 0.000 1.074 116 H CA 1.724 57.841 56.048 0.115 0.000 1.354 116 H CB 0.247 30.099 29.762 0.151 0.000 1.397 116 H HN 0.087 nan 8.280 nan 0.000 0.516 117 S N -0.081 115.530 115.700 -0.148 0.000 2.368 117 S HA -0.054 4.361 4.470 -0.091 0.000 0.224 117 S C 1.971 176.401 174.600 -0.284 0.000 1.029 117 S CA 1.234 59.310 58.200 -0.207 0.000 0.988 117 S CB -0.023 63.076 63.200 -0.168 0.000 0.838 117 S HN 0.461 nan 8.310 nan 0.000 0.462 118 R N -0.136 120.126 120.500 -0.397 0.000 2.246 118 R HA 0.135 4.420 4.340 -0.091 0.000 0.199 118 R C 0.074 175.842 176.300 -0.885 0.000 0.984 118 R CA 0.656 56.361 56.100 -0.658 0.000 1.015 118 R CB 0.190 29.955 30.300 -0.891 0.000 0.930 118 R HN 0.388 nan 8.270 nan 0.000 0.475 119 H N -0.565 118.437 119.070 -0.113 0.000 2.779 119 H HA 0.163 4.664 4.556 -0.092 0.000 0.230 119 H C -1.998 173.319 175.328 -0.020 0.000 1.365 119 H CA -1.685 54.325 56.048 -0.063 0.000 1.086 119 H CB 0.903 30.626 29.762 -0.064 0.000 2.038 119 H HN 0.066 nan 8.280 nan 0.000 0.558 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 1.691 179.015 177.300 0.040 0.000 1.148 120 P CA 1.249 64.296 63.100 -0.088 0.000 0.822 120 P CB 0.046 31.615 31.700 -0.219 0.000 0.784 121 G N -0.270 108.568 108.800 0.063 0.000 2.511 121 G HA2 -0.118 3.787 3.960 -0.091 0.000 0.217 121 G HA3 -0.118 3.787 3.960 -0.091 0.000 0.217 121 G C 1.037 176.017 174.900 0.134 0.000 1.133 121 G CA 0.387 45.533 45.100 0.078 0.000 0.792 121 G HN 0.212 nan 8.290 nan 0.000 0.539 122 D N -0.830 119.689 120.400 0.198 0.000 2.402 122 D HA 0.154 4.739 4.640 -0.091 0.000 0.216 122 D C -0.564 175.953 176.300 0.361 0.000 1.128 122 D CA -0.259 53.905 54.000 0.273 0.000 0.833 122 D CB 0.564 41.513 40.800 0.247 0.000 0.971 122 D HN 0.236 nan 8.370 nan 0.000 0.503 123 F N 1.028 121.037 119.950 0.099 0.000 2.556 123 F HA 0.345 4.815 4.527 -0.095 0.000 0.384 123 F C 0.744 176.608 175.800 0.107 0.000 1.493 123 F CA -0.769 57.298 58.000 0.111 0.000 1.119 123 F CB 0.465 39.541 39.000 0.127 0.000 1.280 123 F HN -0.211 nan 8.300 nan 0.000 0.525 124 G N 0.417 109.233 108.800 0.027 0.000 2.570 124 G HA2 0.359 4.264 3.960 -0.091 0.000 0.276 124 G HA3 0.359 4.264 3.960 -0.091 0.000 0.276 124 G C 1.060 175.870 174.900 -0.150 0.000 1.346 124 G CA 0.039 45.123 45.100 -0.028 0.000 1.034 124 G HN 0.455 nan 8.290 nan 0.000 0.512 125 A N -0.468 122.294 122.820 -0.097 0.000 1.969 125 A HA -0.026 4.239 4.320 -0.091 0.000 0.218 125 A C 2.032 179.523 177.584 -0.155 0.000 1.169 125 A CA 2.154 54.111 52.037 -0.133 0.000 0.635 125 A CB -0.529 18.427 19.000 -0.073 0.000 0.810 125 A HN 0.676 nan 8.150 nan 0.000 0.445 126 D N 0.924 121.256 120.400 -0.113 0.000 2.092 126 D HA -0.108 4.477 4.640 -0.091 0.000 0.193 126 D C 1.828 178.047 176.300 -0.135 0.000 0.994 126 D CA 1.729 55.670 54.000 -0.098 0.000 0.828 126 D CB -0.954 39.809 40.800 -0.061 0.000 0.963 126 D HN 0.364 nan 8.370 nan 0.000 0.450 127 A N 0.279 123.003 122.820 -0.160 0.000 1.969 127 A HA -0.191 4.075 4.320 -0.091 0.000 0.218 127 A C 2.279 179.604 177.584 -0.433 0.000 1.169 127 A CA 1.560 53.495 52.037 -0.169 0.000 0.635 127 A CB -0.723 18.258 19.000 -0.033 0.000 0.810 127 A HN 0.293 nan 8.150 nan 0.000 0.445 128 Q N -0.714 118.630 119.800 -0.760 0.000 2.124 128 Q HA -0.095 4.190 4.340 -0.091 0.000 0.202 128 Q C 2.173 178.017 176.000 -0.260 0.000 0.977 128 Q CA 1.209 56.556 55.803 -0.760 0.000 0.850 128 Q CB -0.397 28.000 28.738 -0.568 0.000 0.901 128 Q HN 0.683 nan 8.270 nan 0.000 0.429 129 G N 0.532 109.215 108.800 -0.195 0.000 2.408 129 G HA2 -0.203 3.702 3.960 -0.091 0.000 0.217 129 G HA3 -0.203 3.702 3.960 -0.091 0.000 0.217 129 G C 1.465 176.305 174.900 -0.099 0.000 1.150 129 G CA 0.763 45.795 45.100 -0.112 0.000 0.776 129 G HN 0.411 nan 8.290 nan 0.000 0.542 130 A N 0.315 123.070 122.820 -0.109 0.000 1.898 130 A HA 0.037 4.302 4.320 -0.091 0.000 0.216 130 A C 2.298 179.831 177.584 -0.086 0.000 1.181 130 A CA 2.151 54.116 52.037 -0.120 0.000 0.620 130 A CB -0.343 18.596 19.000 -0.101 0.000 0.819 130 A HN 0.375 nan 8.150 nan 0.000 0.442 131 M N 0.674 120.290 119.600 0.026 0.000 2.229 131 M HA -0.104 4.321 4.480 -0.091 0.000 0.264 131 M C 1.738 178.083 176.300 0.075 0.000 1.063 131 M CA 1.740 57.116 55.300 0.126 0.000 1.114 131 M CB -0.854 31.993 32.600 0.411 0.000 1.387 131 M HN 0.592 nan 8.290 nan 0.000 0.420 132 N N -0.028 118.701 118.700 0.048 0.000 2.069 132 N HA -0.207 4.478 4.740 -0.091 0.000 0.191 132 N C 1.580 177.086 175.510 -0.007 0.000 1.031 132 N CA 1.478 54.548 53.050 0.032 0.000 0.852 132 N CB -0.007 38.488 38.487 0.013 0.000 1.018 132 N HN 0.462 nan 8.380 nan 0.000 0.423 133 K N 0.392 120.755 120.400 -0.061 0.000 2.097 133 K HA -0.023 4.242 4.320 -0.091 0.000 0.205 133 K C 2.144 178.681 176.600 -0.106 0.000 1.050 133 K CA 0.972 57.202 56.287 -0.094 0.000 0.938 133 K CB -0.115 32.285 32.500 -0.167 0.000 0.718 133 K HN 0.199 nan 8.250 nan 0.000 0.442 134 A N 1.536 124.264 122.820 -0.153 0.000 1.902 134 A HA -0.142 4.123 4.320 -0.091 0.000 0.217 134 A C 2.091 179.706 177.584 0.052 0.000 1.181 134 A CA 1.303 53.281 52.037 -0.098 0.000 0.623 134 A CB -0.599 18.352 19.000 -0.083 0.000 0.818 134 A HN 0.162 nan 8.150 nan 0.000 0.443 135 L N -0.936 120.309 121.223 0.037 0.000 2.156 135 L HA -0.129 4.156 4.340 -0.091 0.000 0.208 135 L C 2.552 179.504 176.870 0.138 0.000 1.095 135 L CA 1.059 55.944 54.840 0.076 0.000 0.770 135 L CB -0.553 41.533 42.059 0.044 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.221 120.466 120.200 0.075 0.000 2.077 136 E HA -0.260 4.035 4.350 -0.091 0.000 0.193 136 E C 2.136 178.776 176.600 0.066 0.000 0.989 136 E CA 1.195 57.628 56.400 0.055 0.000 0.800 136 E CB -0.133 29.577 29.700 0.017 0.000 0.746 136 E HN 0.252 nan 8.360 nan 0.000 0.452 137 L N 0.668 121.944 121.223 0.089 0.000 2.046 137 L HA -0.162 4.123 4.340 -0.091 0.000 0.208 137 L C 2.113 179.081 176.870 0.164 0.000 1.077 137 L CA 1.520 56.439 54.840 0.132 0.000 0.747 137 L CB -0.620 41.553 42.059 0.191 0.000 0.896 137 L HN 0.092 nan 8.230 nan 0.000 0.432 138 F N 0.079 120.034 119.950 0.009 0.000 2.134 138 F HA -0.207 4.278 4.527 -0.070 0.000 0.299 138 F C 2.515 178.244 175.800 -0.119 0.000 1.097 138 F CA 1.587 59.522 58.000 -0.108 0.000 1.264 138 F CB -0.173 38.761 39.000 -0.111 0.000 1.001 138 F HN -0.020 nan 8.300 nan 0.000 0.479 139 R N 0.393 120.855 120.500 -0.063 0.000 2.090 139 R HA -0.136 4.149 4.340 -0.091 0.000 0.228 139 R C 2.353 178.520 176.300 -0.222 0.000 1.110 139 R CA 1.362 57.329 56.100 -0.222 0.000 0.973 139 R CB -0.395 29.870 30.300 -0.058 0.000 0.869 139 R HN 0.325 nan 8.270 nan 0.000 0.440 140 K N 0.948 121.281 120.400 -0.111 0.000 2.026 140 K HA -0.165 4.100 4.320 -0.091 0.000 0.208 140 K C 1.081 177.620 176.600 -0.101 0.000 1.048 140 K CA 1.934 58.172 56.287 -0.082 0.000 0.929 140 K CB 0.068 32.555 32.500 -0.022 0.000 0.713 140 K HN -0.025 nan 8.250 nan 0.000 0.439 141 D N 0.662 121.002 120.400 -0.099 0.000 2.224 141 D HA -0.071 4.514 4.640 -0.091 0.000 0.205 141 D C 1.871 178.063 176.300 -0.180 0.000 0.965 141 D CA 0.598 54.546 54.000 -0.087 0.000 0.852 141 D CB 0.084 40.898 40.800 0.024 0.000 0.947 141 D HN 0.223 nan 8.370 nan 0.000 0.494 142 I N 0.969 121.326 120.570 -0.354 0.000 2.315 142 I HA -0.146 3.969 4.170 -0.091 0.000 0.248 142 I C 2.306 178.235 176.117 -0.312 0.000 1.117 142 I CA 0.562 61.634 61.300 -0.380 0.000 1.404 142 I CB -0.795 36.801 38.000 -0.672 0.000 1.071 142 I HN -0.101 nan 8.210 nan 0.000 0.419 143 A N 0.920 123.543 122.820 -0.329 0.000 1.972 143 A HA -0.100 4.165 4.320 -0.091 0.000 0.219 143 A C 2.537 180.087 177.584 -0.057 0.000 1.169 143 A CA 1.750 53.641 52.037 -0.244 0.000 0.635 143 A CB -0.531 18.351 19.000 -0.197 0.000 0.810 143 A HN 0.417 nan 8.150 nan 0.000 0.446 144 A N -0.308 122.483 122.820 -0.049 0.000 1.968 144 A HA -0.079 4.186 4.320 -0.091 0.000 0.217 144 A C 2.088 179.697 177.584 0.041 0.000 1.169 144 A CA 1.617 53.656 52.037 0.003 0.000 0.638 144 A CB -0.300 18.698 19.000 -0.004 0.000 0.812 144 A HN 0.533 nan 8.150 nan 0.000 0.446 145 K N -1.499 118.931 120.400 0.050 0.000 2.103 145 K HA -0.052 4.213 4.320 -0.091 0.000 0.204 145 K C 1.755 178.459 176.600 0.173 0.000 1.052 145 K CA 1.299 57.638 56.287 0.086 0.000 0.945 145 K CB -0.333 32.207 32.500 0.066 0.000 0.722 145 K HN 0.650 nan 8.250 nan 0.000 0.443 146 Y N 1.503 121.786 120.300 -0.028 0.000 2.114 146 Y HA -0.329 4.200 4.550 -0.036 0.000 0.282 146 Y C 2.598 178.549 175.900 0.084 0.000 1.165 146 Y CA 1.298 59.415 58.100 0.028 0.000 1.148 146 Y CB -0.008 38.459 38.460 0.011 0.000 0.972 146 Y HN 0.039 nan 8.280 nan 0.000 0.504 147 K N 0.766 121.285 120.400 0.199 0.000 2.057 147 K HA -0.273 3.992 4.320 -0.091 0.000 0.207 147 K C 2.078 178.732 176.600 0.089 0.000 1.049 147 K CA 1.761 58.119 56.287 0.118 0.000 0.931 147 K CB -0.236 32.306 32.500 0.069 0.000 0.714 147 K HN 0.353 nan 8.250 nan 0.000 0.440 148 E N 0.654 120.902 120.200 0.081 0.000 2.086 148 E HA -0.232 4.063 4.350 -0.091 0.000 0.200 148 E C 1.724 178.365 176.600 0.069 0.000 1.012 148 E CA 1.563 57.998 56.400 0.059 0.000 0.812 148 E CB -0.113 29.616 29.700 0.048 0.000 0.743 148 E HN 0.402 nan 8.360 nan 0.000 0.453 149 L N -0.654 120.637 121.223 0.114 0.000 2.599 149 L HA 0.143 4.428 4.340 -0.091 0.000 0.230 149 L C 1.354 178.325 176.870 0.168 0.000 1.141 149 L CA 0.455 55.396 54.840 0.168 0.000 0.877 149 L CB 0.205 42.382 42.059 0.197 0.000 1.009 149 L HN 0.509 nan 8.230 nan 0.000 0.447 150 G N -0.791 108.056 108.800 0.079 0.000 2.130 150 G HA2 -0.317 3.588 3.960 -0.091 0.000 0.216 150 G HA3 -0.317 3.588 3.960 -0.091 0.000 0.216 150 G C 0.090 174.822 174.900 -0.280 0.000 0.999 150 G CA -0.167 44.864 45.100 -0.115 0.000 0.686 150 G HN 0.423 nan 8.290 nan 0.000 0.515 151 Y N -0.685 119.589 120.300 -0.044 0.000 2.682 151 Y HA 0.346 4.832 4.550 -0.107 0.000 0.251 151 Y C 2.081 178.038 175.900 0.094 0.000 1.172 151 Y CA 0.321 58.394 58.100 -0.044 0.000 1.186 151 Y CB 0.634 38.949 38.460 -0.242 0.000 1.216 151 Y HN 0.364 nan 8.280 nan 0.000 0.540 152 Q N 0.775 120.700 119.800 0.209 0.000 2.311 152 Q HA 0.173 4.458 4.340 -0.091 0.000 0.203 152 Q C 1.053 177.105 176.000 0.087 0.000 0.954 152 Q CA 0.962 56.868 55.803 0.172 0.000 0.885 152 Q CB 0.143 28.950 28.738 0.115 0.000 0.963 152 Q HN 0.656 nan 8.270 nan 0.000 0.471 153 G N 0.000 108.829 108.800 0.048 0.000 5.446 153 G HA2 0.000 3.905 3.960 -0.091 0.000 0.244 153 G HA3 0.000 3.905 3.960 -0.091 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