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 1kz1_1_A DATA FIRST_RESID 9 DATA SEQUENCE NPSDLKGPEL RILIVHARGN LQAIEPLVKG AVETMIEKHD VKLENIDIES DATA SEQUENCE VPGSWELPQG IRASIARNTY DAVIGIGVLI KGSTMHFEYI SEAVVHGLMR DATA SEQUENCE VGLDSGVPVI LGLLTVLNEE QALYRAGLNG GHNHGNDWGS AAVEMGLKAL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.517 175.510 0.012 0.000 1.280 9 N CA 0.000 53.055 53.050 0.009 0.000 0.885 9 N CB 0.000 38.491 38.487 0.007 0.000 1.341 10 P HA 0.246 nan 4.420 nan 0.000 0.269 10 P C -0.138 177.177 177.300 0.026 0.000 1.217 10 P CA 0.164 63.277 63.100 0.021 0.000 0.783 10 P CB 1.036 32.751 31.700 0.025 0.000 0.898 11 S N -0.456 115.260 115.700 0.026 0.000 2.338 11 S HA 0.038 4.508 4.470 0.000 0.000 0.197 11 S C -0.168 174.452 174.600 0.034 0.000 0.990 11 S CA 0.631 58.845 58.200 0.024 0.000 0.920 11 S CB -0.030 63.179 63.200 0.015 0.000 0.903 11 S HN 0.584 nan 8.310 nan 0.000 0.542 12 D N 1.487 121.909 120.400 0.037 0.000 2.375 12 D HA 0.361 5.001 4.640 0.000 0.000 0.259 12 D C -1.211 175.133 176.300 0.073 0.000 1.235 12 D CA -0.039 53.986 54.000 0.041 0.000 0.924 12 D CB 0.672 41.479 40.800 0.013 0.000 1.143 12 D HN 0.167 nan 8.370 nan 0.000 0.529 13 L N 2.043 123.353 121.223 0.145 0.000 2.313 13 L HA 0.273 4.613 4.340 0.000 0.000 0.282 13 L C 0.427 177.436 176.870 0.231 0.000 1.092 13 L CA -0.139 54.801 54.840 0.166 0.000 0.831 13 L CB 0.531 42.674 42.059 0.140 0.000 1.159 13 L HN -0.087 nan 8.230 nan 0.000 0.442 14 K N 2.951 123.426 120.400 0.125 0.000 2.345 14 K HA 0.525 4.845 4.320 0.000 0.000 0.255 14 K C 0.075 176.722 176.600 0.079 0.000 0.934 14 K CA -0.465 55.887 56.287 0.108 0.000 0.801 14 K CB 2.229 34.765 32.500 0.061 0.000 1.137 14 K HN 0.692 nan 8.250 nan 0.000 0.424 15 G N 3.477 112.327 108.800 0.084 0.000 4.876 15 G HA2 0.176 4.136 3.960 0.000 0.000 0.304 15 G HA3 0.176 4.136 3.960 0.000 0.000 0.304 15 G C -1.493 173.438 174.900 0.051 0.000 1.396 15 G CA -0.918 44.215 45.100 0.055 0.000 0.978 15 G HN 0.244 nan 8.290 nan 0.000 0.565 16 P HA -0.115 nan 4.420 nan 0.000 0.221 16 P C 0.695 178.013 177.300 0.031 0.000 1.145 16 P CA 1.124 64.246 63.100 0.036 0.000 0.795 16 P CB 0.543 32.260 31.700 0.028 0.000 0.775 17 E N -0.950 119.266 120.200 0.028 0.000 2.498 17 E HA 0.174 4.524 4.350 0.000 0.000 0.203 17 E C 0.540 177.156 176.600 0.026 0.000 1.013 17 E CA -0.359 56.054 56.400 0.022 0.000 0.927 17 E CB 0.041 29.749 29.700 0.015 0.000 1.012 17 E HN 0.274 nan 8.360 nan 0.000 0.482 18 L N 1.822 123.066 121.223 0.035 0.000 2.456 18 L HA 0.200 4.540 4.340 0.000 0.000 0.272 18 L C 0.328 177.233 176.870 0.059 0.000 1.189 18 L CA 0.187 55.053 54.840 0.042 0.000 0.846 18 L CB 0.442 42.526 42.059 0.042 0.000 1.111 18 L HN -0.071 nan 8.230 nan 0.000 0.475 19 R N 3.891 124.438 120.500 0.078 0.000 2.310 19 R HA 0.574 4.914 4.340 0.000 0.000 0.324 19 R C -0.972 175.465 176.300 0.227 0.000 0.955 19 R CA -0.539 55.640 56.100 0.131 0.000 0.830 19 R CB 1.514 31.855 30.300 0.068 0.000 1.154 19 R HN 0.380 nan 8.270 nan 0.000 0.458 20 I N 4.241 124.932 120.570 0.202 0.000 2.474 20 I HA 0.324 4.494 4.170 0.000 0.000 0.294 20 I C -0.630 175.488 176.117 0.003 0.000 1.005 20 I CA -1.052 60.317 61.300 0.114 0.000 1.113 20 I CB 1.692 39.725 38.000 0.055 0.000 1.289 20 I HN 0.441 nan 8.210 nan 0.000 0.436 21 L N 7.507 128.572 121.223 -0.264 0.000 2.307 21 L HA 0.622 4.963 4.340 0.000 0.000 0.284 21 L C -0.917 175.804 176.870 -0.248 0.000 1.023 21 L CA 0.001 54.526 54.840 -0.526 0.000 0.810 21 L CB 1.177 42.488 42.059 -1.246 0.000 1.231 21 L HN 0.399 nan 8.230 nan 0.000 0.423 22 I N 5.821 126.303 120.570 -0.146 0.000 2.389 22 I HA 0.432 4.602 4.170 0.000 0.000 0.288 22 I C -0.945 175.140 176.117 -0.052 0.000 0.999 22 I CA -0.806 60.462 61.300 -0.053 0.000 1.129 22 I CB 1.908 39.932 38.000 0.040 0.000 1.288 22 I HN 0.289 nan 8.210 nan 0.000 0.444 23 V N 6.010 125.881 119.914 -0.072 0.000 2.448 23 V HA 0.438 4.558 4.120 0.000 0.000 0.295 23 V C -0.712 175.357 176.094 -0.042 0.000 1.025 23 V CA -0.585 61.651 62.300 -0.107 0.000 0.859 23 V CB 1.527 33.269 31.823 -0.135 0.000 0.988 23 V HN 0.850 nan 8.190 nan 0.000 0.431 24 H N 2.467 121.519 119.070 -0.029 0.000 2.851 24 H HA 0.901 5.457 4.556 0.000 0.000 0.372 24 H C -0.265 175.064 175.328 0.003 0.000 1.158 24 H CA -0.296 55.747 56.048 -0.009 0.000 1.159 24 H CB 1.505 31.276 29.762 0.016 0.000 1.757 24 H HN 0.767 nan 8.280 nan 0.000 0.546 25 A N 1.780 124.675 122.820 0.125 0.000 2.259 25 A HA 0.439 4.760 4.320 0.000 0.000 0.278 25 A C 0.663 178.377 177.584 0.216 0.000 1.107 25 A CA -0.785 51.309 52.037 0.094 0.000 0.828 25 A CB 0.418 19.474 19.000 0.094 0.000 1.111 25 A HN 0.888 nan 8.150 nan 0.000 0.498 26 R N -0.209 120.377 120.500 0.143 0.000 2.508 26 R HA 0.162 4.502 4.340 0.000 0.000 0.300 26 R C 0.691 177.059 176.300 0.112 0.000 0.970 26 R CA 0.306 56.499 56.100 0.155 0.000 1.102 26 R CB 0.722 31.093 30.300 0.118 0.000 1.246 26 R HN 0.737 nan 8.270 nan 0.000 0.539 27 G N 0.810 109.675 108.800 0.108 0.000 2.390 27 G HA2 0.162 4.122 3.960 0.000 0.000 0.270 27 G HA3 0.162 4.122 3.960 0.000 0.000 0.270 27 G C -0.352 174.600 174.900 0.088 0.000 1.211 27 G CA -0.284 44.871 45.100 0.093 0.000 0.842 27 G HN 0.360 nan 8.290 nan 0.000 0.519 28 N N -0.216 118.526 118.700 0.070 0.000 2.726 28 N HA -0.169 4.571 4.740 0.000 0.000 0.253 28 N C 0.887 176.428 175.510 0.052 0.000 1.059 28 N CA -0.002 53.083 53.050 0.059 0.000 0.701 28 N CB -0.671 37.856 38.487 0.067 0.000 0.899 28 N HN 0.342 nan 8.380 nan 0.000 0.548 29 L N 0.523 121.773 121.223 0.045 0.000 2.191 29 L HA -0.140 4.200 4.340 0.000 0.000 0.212 29 L C 2.268 179.145 176.870 0.011 0.000 1.103 29 L CA 1.792 56.650 54.840 0.029 0.000 0.769 29 L CB -0.313 41.765 42.059 0.031 0.000 0.908 29 L HN 0.456 nan 8.230 nan 0.000 0.438 30 Q N -1.544 118.266 119.800 0.016 0.000 2.135 30 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 30 Q C 2.166 178.168 176.000 0.004 0.000 0.981 30 Q CA 1.639 57.447 55.803 0.008 0.000 0.856 30 Q CB -0.196 28.549 28.738 0.012 0.000 0.902 30 Q HN 0.619 nan 8.270 nan 0.000 0.425 31 A N 0.395 123.225 122.820 0.016 0.000 1.943 31 A HA -0.036 4.284 4.320 0.000 0.000 0.213 31 A C 1.959 179.553 177.584 0.016 0.000 1.181 31 A CA 0.308 52.355 52.037 0.017 0.000 0.653 31 A CB -0.089 18.933 19.000 0.037 0.000 0.833 31 A HN 0.166 nan 8.150 nan 0.000 0.451 32 I N 0.264 120.845 120.570 0.019 0.000 2.142 32 I HA -0.244 3.926 4.170 0.000 0.000 0.240 32 I C 2.429 178.505 176.117 -0.068 0.000 1.078 32 I CA 1.966 63.265 61.300 -0.001 0.000 1.343 32 I CB -1.317 36.677 38.000 -0.009 0.000 1.046 32 I HN 0.552 nan 8.210 nan 0.000 0.405 33 E N 1.067 121.217 120.200 -0.083 0.000 2.065 33 E HA -0.232 4.119 4.350 0.000 0.000 0.201 33 E C -0.603 175.954 176.600 -0.071 0.000 1.016 33 E CA 2.135 58.477 56.400 -0.098 0.000 0.818 33 E CB -0.645 29.017 29.700 -0.063 0.000 0.749 33 E HN 0.301 nan 8.360 nan 0.000 0.453 34 P HA -0.124 nan 4.420 nan 0.000 0.218 34 P C 1.248 178.506 177.300 -0.070 0.000 1.149 34 P CA 1.029 64.092 63.100 -0.062 0.000 0.817 34 P CB -0.029 31.633 31.700 -0.064 0.000 0.785 35 L N -1.103 120.093 121.223 -0.046 0.000 1.994 35 L HA -0.160 4.180 4.340 0.000 0.000 0.208 35 L C 2.415 179.297 176.870 0.021 0.000 1.071 35 L CA 1.462 56.290 54.840 -0.020 0.000 0.745 35 L CB -1.269 40.869 42.059 0.132 0.000 0.892 35 L HN -0.146 nan 8.230 nan 0.000 0.431 36 V N 0.093 120.014 119.914 0.011 0.000 2.287 36 V HA -0.346 3.774 4.120 0.000 0.000 0.248 36 V C 2.573 178.665 176.094 -0.003 0.000 1.053 36 V CA 2.139 64.444 62.300 0.007 0.000 1.027 36 V CB -0.596 31.168 31.823 -0.097 0.000 0.646 36 V HN 0.450 nan 8.190 nan 0.000 0.447 37 K N 0.227 120.607 120.400 -0.033 0.000 2.032 37 K HA -0.186 4.134 4.320 0.000 0.000 0.209 37 K C 2.180 178.762 176.600 -0.030 0.000 1.048 37 K CA 1.891 58.160 56.287 -0.029 0.000 0.927 37 K CB -0.743 31.733 32.500 -0.040 0.000 0.712 37 K HN 0.482 nan 8.250 nan 0.000 0.441 38 G N 0.272 109.038 108.800 -0.056 0.000 2.446 38 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 38 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 38 G C 1.580 176.455 174.900 -0.042 0.000 1.168 38 G CA 1.055 46.107 45.100 -0.081 0.000 0.771 38 G HN 0.477 nan 8.290 nan 0.000 0.551 39 A N 0.043 122.860 122.820 -0.004 0.000 1.877 39 A HA 0.048 4.369 4.320 0.000 0.000 0.216 39 A C 2.640 180.260 177.584 0.058 0.000 1.186 39 A CA 2.015 54.087 52.037 0.058 0.000 0.620 39 A CB -0.745 18.337 19.000 0.137 0.000 0.822 39 A HN 0.276 nan 8.150 nan 0.000 0.443 40 V N -0.054 119.887 119.914 0.044 0.000 2.261 40 V HA -0.275 3.845 4.120 0.000 0.000 0.246 40 V C 2.438 178.554 176.094 0.037 0.000 1.047 40 V CA 2.349 64.675 62.300 0.043 0.000 1.015 40 V CB -0.920 30.922 31.823 0.032 0.000 0.642 40 V HN 0.639 nan 8.190 nan 0.000 0.446 41 E N -0.233 119.978 120.200 0.018 0.000 2.118 41 E HA -0.198 4.152 4.350 0.000 0.000 0.195 41 E C 2.300 178.910 176.600 0.017 0.000 0.992 41 E CA 1.811 58.216 56.400 0.009 0.000 0.804 41 E CB -0.240 29.454 29.700 -0.010 0.000 0.741 41 E HN 0.583 nan 8.360 nan 0.000 0.458 42 T N 0.813 115.385 114.554 0.029 0.000 2.777 42 T HA -0.135 4.216 4.350 0.000 0.000 0.266 42 T C 1.865 176.648 174.700 0.139 0.000 1.040 42 T CA 1.085 63.220 62.100 0.057 0.000 1.141 42 T CB -0.080 68.833 68.868 0.074 0.000 0.868 42 T HN 0.142 nan 8.240 nan 0.000 0.444 43 M N 0.140 119.836 119.600 0.160 0.000 2.132 43 M HA 0.009 4.490 4.480 0.000 0.000 0.263 43 M C 2.221 178.603 176.300 0.137 0.000 1.065 43 M CA 1.584 57.010 55.300 0.209 0.000 1.122 43 M CB -0.529 32.144 32.600 0.122 0.000 1.365 43 M HN 0.219 nan 8.290 nan 0.000 0.411 44 I N 0.130 120.745 120.570 0.075 0.000 2.110 44 I HA -0.266 3.904 4.170 0.000 0.000 0.236 44 I C 2.240 178.366 176.117 0.015 0.000 1.068 44 I CA 1.568 62.895 61.300 0.044 0.000 1.333 44 I CB -0.401 37.617 38.000 0.030 0.000 1.054 44 I HN 0.310 nan 8.210 nan 0.000 0.402 45 E N 0.378 120.575 120.200 -0.005 0.000 2.106 45 E HA -0.219 4.131 4.350 0.000 0.000 0.192 45 E C 2.059 178.610 176.600 -0.082 0.000 0.984 45 E CA 0.945 57.325 56.400 -0.034 0.000 0.806 45 E CB 0.037 29.717 29.700 -0.032 0.000 0.750 45 E HN 0.313 nan 8.360 nan 0.000 0.458 46 K N -0.319 119.994 120.400 -0.145 0.000 2.348 46 K HA 0.006 4.327 4.320 0.000 0.000 0.194 46 K C 0.969 177.241 176.600 -0.546 0.000 1.052 46 K CA 0.438 56.520 56.287 -0.341 0.000 1.004 46 K CB 0.540 32.785 32.500 -0.426 0.000 0.873 46 K HN 0.192 nan 8.250 nan 0.000 0.523 47 H N 0.026 119.102 119.070 0.009 0.000 2.784 47 H HA 0.117 4.673 4.556 0.000 0.000 0.273 47 H C -0.590 174.746 175.328 0.013 0.000 1.112 47 H CA -0.024 56.031 56.048 0.012 0.000 1.162 47 H CB 0.896 30.668 29.762 0.017 0.000 1.586 47 H HN 0.173 nan 8.280 nan 0.000 0.548 48 D N 0.600 121.035 120.400 0.059 0.000 2.945 48 D HA -0.139 4.501 4.640 0.000 0.000 0.225 48 D C 0.098 176.434 176.300 0.061 0.000 1.158 48 D CA 0.366 54.394 54.000 0.046 0.000 0.805 48 D CB -1.716 39.106 40.800 0.036 0.000 1.098 48 D HN 0.113 nan 8.370 nan 0.000 0.426 49 V N 0.238 120.201 119.914 0.081 0.000 2.686 49 V HA 0.066 4.186 4.120 0.000 0.000 0.295 49 V C 1.135 177.261 176.094 0.053 0.000 1.055 49 V CA -0.001 62.341 62.300 0.071 0.000 1.050 49 V CB 1.323 33.195 31.823 0.082 0.000 0.984 49 V HN -0.032 nan 8.190 nan 0.000 0.482 50 K N 3.785 124.213 120.400 0.046 0.000 2.234 50 K HA 0.247 4.567 4.320 0.000 0.000 0.282 50 K C 0.883 177.508 176.600 0.041 0.000 1.039 50 K CA -0.606 55.703 56.287 0.038 0.000 0.928 50 K CB 1.020 33.539 32.500 0.032 0.000 1.039 50 K HN 0.454 nan 8.250 nan 0.000 0.470 51 L N 3.974 125.219 121.223 0.036 0.000 2.051 51 L HA -0.225 4.115 4.340 0.000 0.000 0.214 51 L C 2.000 178.895 176.870 0.041 0.000 1.076 51 L CA 2.161 57.023 54.840 0.037 0.000 0.758 51 L CB -0.544 41.532 42.059 0.029 0.000 0.890 51 L HN 0.817 nan 8.230 nan 0.000 0.433 52 E N -1.239 118.983 120.200 0.037 0.000 2.418 52 E HA -0.191 4.159 4.350 0.000 0.000 0.197 52 E C 0.921 177.550 176.600 0.048 0.000 1.026 52 E CA 0.676 57.099 56.400 0.038 0.000 0.862 52 E CB -0.533 29.184 29.700 0.029 0.000 0.799 52 E HN 0.489 nan 8.360 nan 0.000 0.518 53 N N 0.576 119.308 118.700 0.053 0.000 2.270 53 N HA 0.215 4.956 4.740 0.000 0.000 0.198 53 N C -0.209 175.360 175.510 0.099 0.000 1.117 53 N CA 0.111 53.202 53.050 0.068 0.000 0.845 53 N CB 0.606 39.127 38.487 0.057 0.000 0.980 53 N HN 0.247 nan 8.380 nan 0.000 0.486 54 I N 1.027 121.648 120.570 0.086 0.000 2.355 54 I HA 0.175 4.346 4.170 0.000 0.000 0.288 54 I C -0.641 175.527 176.117 0.085 0.000 0.999 54 I CA -0.714 60.636 61.300 0.084 0.000 1.163 54 I CB 1.211 39.248 38.000 0.062 0.000 1.316 54 I HN -0.315 nan 8.210 nan 0.000 0.454 55 D N 7.658 128.117 120.400 0.098 0.000 2.198 55 D HA 0.527 5.168 4.640 0.000 0.000 0.245 55 D C -0.251 176.056 176.300 0.013 0.000 1.079 55 D CA -0.004 54.046 54.000 0.082 0.000 0.854 55 D CB 2.124 43.026 40.800 0.170 0.000 1.148 55 D HN 0.282 nan 8.370 nan 0.000 0.456 56 I N 2.092 122.683 120.570 0.034 0.000 2.389 56 I HA 0.273 4.443 4.170 0.000 0.000 0.288 56 I C 0.255 176.385 176.117 0.022 0.000 0.999 56 I CA -0.566 60.762 61.300 0.048 0.000 1.129 56 I CB 1.448 39.507 38.000 0.099 0.000 1.288 56 I HN 0.091 nan 8.210 nan 0.000 0.444 57 E N 3.994 124.169 120.200 -0.041 0.000 2.359 57 E HA 0.634 4.984 4.350 0.000 0.000 0.266 57 E C -1.085 175.339 176.600 -0.293 0.000 0.920 57 E CA -0.838 55.499 56.400 -0.106 0.000 0.788 57 E CB 2.644 32.288 29.700 -0.093 0.000 1.279 57 E HN 0.625 nan 8.360 nan 0.000 0.438 58 S N -0.371 115.145 115.700 -0.307 0.000 2.599 58 S HA 0.790 5.260 4.470 0.000 0.000 0.287 58 S C -0.567 173.897 174.600 -0.227 0.000 1.105 58 S CA -0.719 57.184 58.200 -0.496 0.000 0.899 58 S CB 1.545 64.446 63.200 -0.498 0.000 1.100 58 S HN 0.449 nan 8.310 nan 0.000 0.482 59 V N -2.013 117.791 119.914 -0.183 0.000 3.040 59 V HA 0.664 4.784 4.120 0.000 0.000 0.312 59 V C -2.587 173.493 176.094 -0.024 0.000 1.115 59 V CA -2.385 59.870 62.300 -0.074 0.000 0.998 59 V CB 0.957 32.745 31.823 -0.058 0.000 1.042 59 V HN 0.619 nan 8.190 nan 0.000 0.433 60 P HA 0.127 nan 4.420 nan 0.000 0.214 60 P C 0.642 177.987 177.300 0.075 0.000 1.163 60 P CA 2.089 65.219 63.100 0.050 0.000 0.883 60 P CB 0.047 31.784 31.700 0.062 0.000 0.788 61 G N -2.898 105.961 108.800 0.098 0.000 2.766 61 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 61 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 61 G C 0.555 175.530 174.900 0.125 0.000 1.408 61 G CA -0.136 45.041 45.100 0.128 0.000 0.852 61 G HN -0.211 nan 8.290 nan 0.000 0.487 62 S N -0.605 115.176 115.700 0.134 0.000 2.400 62 S HA -0.124 4.346 4.470 0.000 0.000 0.232 62 S C 1.601 176.252 174.600 0.085 0.000 1.025 62 S CA 1.365 59.618 58.200 0.087 0.000 0.993 62 S CB -0.305 62.944 63.200 0.082 0.000 0.808 62 S HN 0.592 nan 8.310 nan 0.000 0.478 63 W N 2.392 123.697 121.300 0.009 0.000 2.325 63 W HA -0.186 4.474 4.660 0.000 0.000 0.299 63 W C 0.961 177.476 176.519 -0.006 0.000 1.215 63 W CA 1.534 58.880 57.345 0.002 0.000 1.244 63 W CB -0.186 29.292 29.460 0.030 0.000 1.140 63 W HN 0.313 nan 8.180 nan 0.000 0.523 64 E N 0.614 120.815 120.200 0.001 0.000 2.502 64 E HA -0.039 4.311 4.350 0.000 0.000 0.194 64 E C 2.095 178.609 176.600 -0.143 0.000 1.062 64 E CA 0.321 56.670 56.400 -0.086 0.000 0.867 64 E CB -0.530 29.196 29.700 0.043 0.000 0.888 64 E HN 0.298 nan 8.360 nan 0.000 0.510 65 L N 0.741 121.875 121.223 -0.149 0.000 1.989 65 L HA -0.148 4.192 4.340 0.000 0.000 0.211 65 L C -0.642 176.124 176.870 -0.175 0.000 1.071 65 L CA 1.499 56.252 54.840 -0.145 0.000 0.749 65 L CB -1.349 40.632 42.059 -0.130 0.000 0.890 65 L HN 0.173 nan 8.230 nan 0.000 0.431 66 P HA -0.188 nan 4.420 nan 0.000 0.215 66 P C 1.510 178.707 177.300 -0.172 0.000 1.157 66 P CA 1.306 64.281 63.100 -0.209 0.000 0.868 66 P CB -0.030 31.511 31.700 -0.266 0.000 0.788 67 Q N -0.998 118.686 119.800 -0.194 0.000 2.119 67 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 67 Q C 2.388 178.334 176.000 -0.090 0.000 0.972 67 Q CA 1.735 57.461 55.803 -0.129 0.000 0.847 67 Q CB -1.038 27.628 28.738 -0.119 0.000 0.903 67 Q HN 0.286 nan 8.270 nan 0.000 0.433 68 G N 1.234 109.976 108.800 -0.097 0.000 2.418 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 68 G C 1.469 176.321 174.900 -0.080 0.000 1.158 68 G CA 0.541 45.594 45.100 -0.079 0.000 0.771 68 G HN 0.216 nan 8.290 nan 0.000 0.545 69 I N -0.022 120.489 120.570 -0.099 0.000 2.226 69 I HA -0.120 4.051 4.170 0.000 0.000 0.245 69 I C 2.834 178.915 176.117 -0.061 0.000 1.100 69 I CA 1.055 62.297 61.300 -0.097 0.000 1.374 69 I CB -0.214 37.719 38.000 -0.112 0.000 1.057 69 I HN 0.098 nan 8.210 nan 0.000 0.413 70 R N 1.159 121.622 120.500 -0.061 0.000 2.091 70 R HA -0.207 4.133 4.340 0.000 0.000 0.238 70 R C 2.367 178.657 176.300 -0.016 0.000 1.136 70 R CA 1.727 57.803 56.100 -0.039 0.000 0.959 70 R CB -0.275 29.995 30.300 -0.051 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.437 71 A N 0.152 122.960 122.820 -0.020 0.000 1.877 71 A HA -0.146 4.174 4.320 0.000 0.000 0.216 71 A C 2.228 179.825 177.584 0.021 0.000 1.186 71 A CA 2.011 54.046 52.037 -0.003 0.000 0.620 71 A CB -0.593 18.402 19.000 -0.009 0.000 0.822 71 A HN 0.441 nan 8.150 nan 0.000 0.443 72 S N 0.065 115.780 115.700 0.024 0.000 2.368 72 S HA -0.123 4.347 4.470 0.000 0.000 0.224 72 S C 1.804 176.515 174.600 0.185 0.000 1.029 72 S CA 1.401 59.653 58.200 0.087 0.000 0.988 72 S CB -0.634 62.587 63.200 0.034 0.000 0.838 72 S HN 0.763 nan 8.310 nan 0.000 0.462 73 I N -0.490 120.162 120.570 0.137 0.000 3.001 73 I HA 0.132 4.302 4.170 0.000 0.000 0.268 73 I C 1.989 178.163 176.117 0.095 0.000 1.267 73 I CA 0.774 62.187 61.300 0.189 0.000 1.472 73 I CB -0.368 37.709 38.000 0.128 0.000 1.089 73 I HN 0.168 nan 8.210 nan 0.000 0.468 74 A N 1.633 124.488 122.820 0.059 0.000 1.975 74 A HA 0.061 4.381 4.320 0.000 0.000 0.215 74 A C 2.470 180.067 177.584 0.022 0.000 1.170 74 A CA 0.518 52.572 52.037 0.028 0.000 0.656 74 A CB -0.282 18.728 19.000 0.016 0.000 0.821 74 A HN 0.394 nan 8.150 nan 0.000 0.449 75 R N -0.454 120.068 120.500 0.038 0.000 2.055 75 R HA 0.079 4.419 4.340 0.000 0.000 0.226 75 R C -0.000 176.291 176.300 -0.014 0.000 1.135 75 R CA 0.873 56.986 56.100 0.021 0.000 0.959 75 R CB -0.081 30.242 30.300 0.039 0.000 0.854 75 R HN 0.438 nan 8.270 nan 0.000 0.431 76 N N -0.344 118.341 118.700 -0.024 0.000 2.531 76 N HA 0.217 4.957 4.740 0.000 0.000 0.290 76 N C -1.005 174.306 175.510 -0.332 0.000 1.257 76 N CA -0.280 52.638 53.050 -0.221 0.000 0.863 76 N CB 1.922 40.175 38.487 -0.390 0.000 1.320 76 N HN -0.149 nan 8.380 nan 0.000 0.538 77 T N 1.354 115.632 114.554 -0.460 0.000 2.749 77 T HA 0.480 4.830 4.350 0.000 0.000 0.287 77 T C -0.934 173.453 174.700 -0.522 0.000 0.970 77 T CA -0.125 61.776 62.100 -0.332 0.000 0.980 77 T CB -0.046 68.713 68.868 -0.181 0.000 0.924 77 T HN 0.220 nan 8.240 nan 0.000 0.456 78 Y N 0.703 120.998 120.300 -0.009 0.000 2.499 78 Y HA 0.344 4.894 4.550 0.000 0.000 0.347 78 Y C 1.133 177.027 175.900 -0.009 0.000 0.987 78 Y CA -1.287 56.808 58.100 -0.008 0.000 1.044 78 Y CB 1.517 39.971 38.460 -0.010 0.000 1.245 78 Y HN 0.571 nan 8.280 nan 0.000 0.461 79 D N 1.121 121.616 120.400 0.159 0.000 2.289 79 D HA 0.261 4.901 4.640 0.000 0.000 0.207 79 D C 0.145 176.486 176.300 0.068 0.000 0.966 79 D CA 0.863 54.911 54.000 0.082 0.000 0.868 79 D CB 0.592 41.425 40.800 0.054 0.000 0.943 79 D HN 0.498 nan 8.370 nan 0.000 0.514 80 A N -0.076 122.794 122.820 0.082 0.000 2.601 80 A HA 0.544 4.864 4.320 0.000 0.000 0.291 80 A C -1.497 176.079 177.584 -0.013 0.000 1.075 80 A CA -0.568 51.484 52.037 0.025 0.000 0.671 80 A CB 1.547 20.550 19.000 0.006 0.000 1.277 80 A HN -0.102 nan 8.150 nan 0.000 0.417 81 V N 0.852 120.732 119.914 -0.056 0.000 2.841 81 V HA 0.593 4.714 4.120 0.000 0.000 0.310 81 V C -0.840 175.194 176.094 -0.100 0.000 1.090 81 V CA -0.298 61.932 62.300 -0.117 0.000 0.930 81 V CB 1.897 33.637 31.823 -0.138 0.000 1.014 81 V HN 0.730 nan 8.190 nan 0.000 0.425 82 I N 2.611 123.121 120.570 -0.101 0.000 2.436 82 I HA 0.649 4.819 4.170 0.000 0.000 0.289 82 I C 0.505 176.548 176.117 -0.123 0.000 1.010 82 I CA -0.422 60.818 61.300 -0.101 0.000 1.098 82 I CB 2.044 40.038 38.000 -0.011 0.000 1.266 82 I HN 0.756 nan 8.210 nan 0.000 0.434 83 G N 7.347 116.037 108.800 -0.184 0.000 2.370 83 G HA2 0.735 4.695 3.960 0.000 0.000 0.317 83 G HA3 0.735 4.695 3.960 0.000 0.000 0.317 83 G C -0.751 174.032 174.900 -0.195 0.000 1.162 83 G CA -0.335 44.668 45.100 -0.162 0.000 0.922 83 G HN 0.477 nan 8.290 nan 0.000 0.454 84 I N 1.917 122.441 120.570 -0.078 0.000 2.433 84 I HA 0.729 4.899 4.170 0.000 0.000 0.292 84 I C 0.514 176.652 176.117 0.035 0.000 1.001 84 I CA -0.554 60.725 61.300 -0.035 0.000 1.119 84 I CB 2.396 40.469 38.000 0.123 0.000 1.289 84 I HN 0.630 nan 8.210 nan 0.000 0.438 85 G N 4.326 113.138 108.800 0.020 0.000 2.646 85 G HA2 0.630 4.591 3.960 0.000 0.000 0.291 85 G HA3 0.630 4.591 3.960 0.000 0.000 0.291 85 G C -1.989 172.961 174.900 0.082 0.000 1.445 85 G CA -0.416 44.721 45.100 0.062 0.000 0.814 85 G HN 0.287 nan 8.290 nan 0.000 0.495 86 V N 0.964 120.940 119.914 0.104 0.000 2.482 86 V HA 0.514 4.634 4.120 0.000 0.000 0.295 86 V C -0.388 175.792 176.094 0.143 0.000 1.026 86 V CA -0.498 61.875 62.300 0.121 0.000 0.856 86 V CB 1.348 33.239 31.823 0.113 0.000 1.001 86 V HN 0.612 nan 8.190 nan 0.000 0.424 87 L N 6.079 127.413 121.223 0.184 0.000 2.313 87 L HA 0.647 4.987 4.340 0.000 0.000 0.283 87 L C -0.722 176.384 176.870 0.394 0.000 1.013 87 L CA -0.401 54.608 54.840 0.282 0.000 0.816 87 L CB 1.932 44.125 42.059 0.223 0.000 1.236 87 L HN 0.484 nan 8.230 nan 0.000 0.419 88 I N 3.168 123.907 120.570 0.281 0.000 2.406 88 I HA 0.257 4.427 4.170 0.000 0.000 0.290 88 I C -0.068 175.940 176.117 -0.182 0.000 0.999 88 I CA -1.042 60.279 61.300 0.034 0.000 1.124 88 I CB 1.939 39.949 38.000 0.016 0.000 1.289 88 I HN 0.433 nan 8.210 nan 0.000 0.441 89 K N 4.574 124.453 120.400 -0.870 0.000 2.491 89 K HA 0.239 4.559 4.320 0.000 0.000 0.279 89 K C 0.057 176.477 176.600 -0.301 0.000 1.026 89 K CA 0.389 56.075 56.287 -1.001 0.000 1.070 89 K CB 0.426 32.252 32.500 -1.123 0.000 0.887 89 K HN 0.739 nan 8.250 nan 0.000 0.481 90 G N 1.431 110.169 108.800 -0.103 0.000 2.990 90 G HA2 0.190 4.150 3.960 0.000 0.000 0.208 90 G HA3 0.190 4.150 3.960 0.000 0.000 0.208 90 G C 0.036 174.923 174.900 -0.021 0.000 1.334 90 G CA -0.422 44.661 45.100 -0.027 0.000 1.024 90 G HN 0.563 nan 8.290 nan 0.000 0.574 91 S N -0.684 115.016 115.700 0.001 0.000 2.496 91 S HA 0.084 4.554 4.470 0.000 0.000 0.224 91 S C 1.460 176.074 174.600 0.024 0.000 0.996 91 S CA 1.099 59.300 58.200 0.003 0.000 0.927 91 S CB -0.212 62.988 63.200 0.001 0.000 0.774 91 S HN 0.933 nan 8.310 nan 0.000 0.524 92 T N -0.996 113.590 114.554 0.054 0.000 2.864 92 T HA 0.435 4.785 4.350 0.000 0.000 0.276 92 T C 0.683 175.447 174.700 0.107 0.000 1.006 92 T CA -0.723 61.425 62.100 0.081 0.000 0.970 92 T CB 0.431 69.356 68.868 0.095 0.000 1.420 92 T HN -0.138 nan 8.240 nan 0.000 0.601 93 M N 0.219 119.900 119.600 0.134 0.000 2.453 93 M HA 0.183 4.663 4.480 0.000 0.000 0.239 93 M C 1.481 177.838 176.300 0.095 0.000 1.151 93 M CA 0.270 55.610 55.300 0.067 0.000 0.989 93 M CB -1.771 30.901 32.600 0.119 0.000 1.548 93 M HN 0.889 nan 8.290 nan 0.000 0.479 94 H N 0.681 119.818 119.070 0.112 0.000 2.319 94 H HA -0.228 4.328 4.556 0.000 0.000 0.299 94 H C 1.778 177.181 175.328 0.124 0.000 1.092 94 H CA 2.511 58.639 56.048 0.134 0.000 1.302 94 H CB -0.236 29.590 29.762 0.107 0.000 1.373 94 H HN 0.309 nan 8.280 nan 0.000 0.497 95 F N 1.433 121.380 119.950 -0.006 0.000 2.091 95 F HA -0.217 4.310 4.527 0.000 0.000 0.299 95 F C 2.103 177.819 175.800 -0.140 0.000 1.103 95 F CA 2.125 60.085 58.000 -0.066 0.000 1.228 95 F CB -0.300 38.695 39.000 -0.009 0.000 0.984 95 F HN 0.233 nan 8.300 nan 0.000 0.477 96 E N -0.507 119.591 120.200 -0.170 0.000 2.051 96 E HA -0.206 4.145 4.350 0.000 0.000 0.192 96 E C 2.004 178.346 176.600 -0.429 0.000 0.991 96 E CA 2.015 58.175 56.400 -0.401 0.000 0.799 96 E CB -0.652 28.779 29.700 -0.448 0.000 0.748 96 E HN 0.548 nan 8.360 nan 0.000 0.449 97 Y N 0.199 120.446 120.300 -0.088 0.000 2.263 97 Y HA -0.039 4.512 4.550 0.000 0.000 0.292 97 Y C 2.195 178.043 175.900 -0.087 0.000 1.130 97 Y CA 0.883 58.940 58.100 -0.071 0.000 1.179 97 Y CB -0.676 37.760 38.460 -0.041 0.000 0.998 97 Y HN 0.154 nan 8.280 nan 0.000 0.532 98 I N -3.373 117.151 120.570 -0.077 0.000 2.716 98 I HA -0.063 4.107 4.170 0.000 0.000 0.259 98 I C 2.071 178.150 176.117 -0.063 0.000 1.172 98 I CA 1.122 62.416 61.300 -0.010 0.000 1.478 98 I CB -0.526 37.405 38.000 -0.114 0.000 1.104 98 I HN -0.116 nan 8.210 nan 0.000 0.439 99 S N 1.117 116.660 115.700 -0.261 0.000 2.359 99 S HA -0.253 4.217 4.470 0.000 0.000 0.224 99 S C 1.951 176.463 174.600 -0.147 0.000 1.035 99 S CA 2.069 60.083 58.200 -0.311 0.000 1.018 99 S CB -0.438 62.375 63.200 -0.645 0.000 0.876 99 S HN 0.636 nan 8.310 nan 0.000 0.448 100 E N 0.939 121.088 120.200 -0.084 0.000 2.051 100 E HA -0.155 4.195 4.350 0.000 0.000 0.192 100 E C 2.174 178.871 176.600 0.162 0.000 0.991 100 E CA 1.051 57.493 56.400 0.071 0.000 0.799 100 E CB -0.239 29.523 29.700 0.103 0.000 0.748 100 E HN 0.469 nan 8.360 nan 0.000 0.449 101 A N 0.470 123.361 122.820 0.118 0.000 1.898 101 A HA -0.115 4.205 4.320 0.000 0.000 0.216 101 A C 2.386 179.969 177.584 -0.002 0.000 1.181 101 A CA 1.353 53.456 52.037 0.109 0.000 0.620 101 A CB -0.555 18.583 19.000 0.229 0.000 0.819 101 A HN 0.227 nan 8.150 nan 0.000 0.442 102 V N -0.426 119.464 119.914 -0.041 0.000 2.358 102 V HA -0.199 3.922 4.120 0.000 0.000 0.246 102 V C 2.571 178.593 176.094 -0.120 0.000 1.047 102 V CA 1.845 64.067 62.300 -0.130 0.000 1.035 102 V CB -0.649 31.112 31.823 -0.104 0.000 0.658 102 V HN 0.365 nan 8.190 nan 0.000 0.452 103 V N -0.440 119.412 119.914 -0.105 0.000 2.343 103 V HA -0.274 3.847 4.120 0.000 0.000 0.247 103 V C 2.412 178.395 176.094 -0.186 0.000 1.051 103 V CA 2.047 64.249 62.300 -0.163 0.000 1.036 103 V CB -0.887 30.818 31.823 -0.196 0.000 0.654 103 V HN 0.616 nan 8.190 nan 0.000 0.451 104 H N 0.140 119.157 119.070 -0.087 0.000 2.389 104 H HA -0.075 4.481 4.556 0.000 0.000 0.299 104 H C 2.393 177.663 175.328 -0.096 0.000 1.081 104 H CA 1.601 57.605 56.048 -0.075 0.000 1.345 104 H CB -0.456 29.275 29.762 -0.053 0.000 1.393 104 H HN 0.501 nan 8.280 nan 0.000 0.520 105 G N 0.961 109.747 108.800 -0.025 0.000 2.418 105 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 105 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 105 G C 1.926 176.758 174.900 -0.114 0.000 1.158 105 G CA 0.454 45.490 45.100 -0.106 0.000 0.771 105 G HN 0.245 nan 8.290 nan 0.000 0.545 106 L N -0.492 120.653 121.223 -0.131 0.000 2.046 106 L HA -0.063 4.277 4.340 0.000 0.000 0.208 106 L C 2.811 179.615 176.870 -0.110 0.000 1.077 106 L CA 1.420 56.180 54.840 -0.133 0.000 0.747 106 L CB -0.343 41.623 42.059 -0.156 0.000 0.896 106 L HN 0.298 nan 8.230 nan 0.000 0.432 107 M N 0.097 119.633 119.600 -0.106 0.000 2.132 107 M HA -0.190 4.291 4.480 0.000 0.000 0.263 107 M C 2.363 178.629 176.300 -0.055 0.000 1.065 107 M CA 1.701 56.948 55.300 -0.087 0.000 1.122 107 M CB -0.441 32.099 32.600 -0.100 0.000 1.365 107 M HN 0.010 nan 8.290 nan 0.000 0.411 108 R N -0.574 119.901 120.500 -0.042 0.000 2.083 108 R HA -0.122 4.218 4.340 0.000 0.000 0.237 108 R C 1.792 178.067 176.300 -0.042 0.000 1.137 108 R CA 2.089 58.171 56.100 -0.030 0.000 0.951 108 R CB -0.598 29.687 30.300 -0.025 0.000 0.851 108 R HN 0.367 nan 8.270 nan 0.000 0.434 109 V N 0.571 120.450 119.914 -0.059 0.000 2.407 109 V HA -0.156 3.964 4.120 0.000 0.000 0.248 109 V C 2.399 178.465 176.094 -0.046 0.000 1.055 109 V CA 2.034 64.300 62.300 -0.057 0.000 1.049 109 V CB -0.804 30.973 31.823 -0.076 0.000 0.662 109 V HN 0.696 nan 8.190 nan 0.000 0.455 110 G N -0.398 108.371 108.800 -0.052 0.000 2.404 110 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 110 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 110 G C 1.575 176.457 174.900 -0.030 0.000 1.174 110 G CA 0.763 45.837 45.100 -0.043 0.000 0.780 110 G HN 0.454 nan 8.290 nan 0.000 0.537 111 L N 0.348 121.553 121.223 -0.029 0.000 2.056 111 L HA -0.034 4.306 4.340 0.000 0.000 0.207 111 L C 2.520 179.380 176.870 -0.016 0.000 1.078 111 L CA 1.043 55.871 54.840 -0.020 0.000 0.749 111 L CB -0.369 41.679 42.059 -0.017 0.000 0.901 111 L HN 0.086 nan 8.230 nan 0.000 0.433 112 D N -0.294 120.095 120.400 -0.019 0.000 2.097 112 D HA -0.159 4.481 4.640 0.000 0.000 0.195 112 D C 2.381 178.674 176.300 -0.012 0.000 0.989 112 D CA 1.822 55.813 54.000 -0.016 0.000 0.827 112 D CB -0.049 40.739 40.800 -0.020 0.000 0.966 112 D HN 0.316 nan 8.370 nan 0.000 0.456 113 S N -1.401 114.291 115.700 -0.013 0.000 2.478 113 S HA 0.221 4.691 4.470 0.000 0.000 0.222 113 S C 1.839 176.438 174.600 -0.003 0.000 1.008 113 S CA 0.895 59.091 58.200 -0.006 0.000 0.928 113 S CB 0.484 63.682 63.200 -0.003 0.000 0.781 113 S HN 0.324 nan 8.310 nan 0.000 0.518 114 G N 0.395 109.191 108.800 -0.007 0.000 2.179 114 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 114 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 114 G C 0.016 174.916 174.900 -0.001 0.000 0.977 114 G CA 0.156 45.254 45.100 -0.004 0.000 0.641 114 G HN 0.760 nan 8.290 nan 0.000 0.533 115 V N 1.931 121.846 119.914 0.001 0.000 2.383 115 V HA 0.441 4.561 4.120 0.000 0.000 0.275 115 V C -1.664 174.425 176.094 -0.008 0.000 1.036 115 V CA -1.707 60.599 62.300 0.009 0.000 0.889 115 V CB 1.583 33.424 31.823 0.029 0.000 0.985 115 V HN 0.088 nan 8.190 nan 0.000 0.459 116 P HA 0.067 nan 4.420 nan 0.000 0.261 116 P C -0.724 176.553 177.300 -0.038 0.000 1.183 116 P CA 0.290 63.377 63.100 -0.022 0.000 0.761 116 P CB 0.395 32.086 31.700 -0.016 0.000 0.785 117 V N 6.055 125.935 119.914 -0.058 0.000 2.378 117 V HA 0.255 4.375 4.120 0.000 0.000 0.288 117 V C 0.180 176.210 176.094 -0.107 0.000 1.016 117 V CA -0.681 61.568 62.300 -0.086 0.000 0.840 117 V CB 1.395 33.162 31.823 -0.095 0.000 0.994 117 V HN 0.371 nan 8.190 nan 0.000 0.431 118 I N 5.361 125.858 120.570 -0.123 0.000 2.371 118 I HA 0.258 4.428 4.170 0.000 0.000 0.290 118 I C 0.047 175.987 176.117 -0.297 0.000 1.028 118 I CA -0.654 60.550 61.300 -0.160 0.000 1.345 118 I CB 1.273 39.212 38.000 -0.101 0.000 1.407 118 I HN 0.458 nan 8.210 nan 0.000 0.501 119 L N 6.533 127.551 121.223 -0.342 0.000 2.369 119 L HA 0.435 4.775 4.340 0.000 0.000 0.279 119 L C 0.840 177.155 176.870 -0.926 0.000 1.108 119 L CA 0.541 55.113 54.840 -0.446 0.000 0.852 119 L CB 0.665 42.550 42.059 -0.290 0.000 1.169 119 L HN 0.729 nan 8.230 nan 0.000 0.452 120 G N 5.449 113.634 108.800 -1.025 0.000 4.331 120 G HA2 0.272 4.232 3.960 0.000 0.000 0.299 120 G HA3 0.272 4.232 3.960 0.000 0.000 0.299 120 G C -0.684 173.666 174.900 -0.916 0.000 1.158 120 G CA -0.272 43.631 45.100 -1.994 0.000 0.916 120 G HN 0.467 nan 8.290 nan 0.000 0.553 121 L N 1.236 122.166 121.223 -0.489 0.000 2.264 121 L HA 0.575 4.915 4.340 0.000 0.000 0.289 121 L C -0.297 176.574 176.870 0.002 0.000 1.044 121 L CA -0.655 54.088 54.840 -0.162 0.000 0.807 121 L CB 1.097 43.069 42.059 -0.145 0.000 1.192 121 L HN -0.013 nan 8.230 nan 0.000 0.425 122 L N 4.462 125.748 121.223 0.106 0.000 2.289 122 L HA 0.511 4.852 4.340 0.000 0.000 0.285 122 L C -0.033 176.922 176.870 0.142 0.000 1.049 122 L CA -0.535 54.394 54.840 0.149 0.000 0.804 122 L CB 1.432 43.584 42.059 0.156 0.000 1.195 122 L HN 0.674 nan 8.230 nan 0.000 0.428 123 T N 0.544 115.196 114.554 0.164 0.000 3.064 123 T HA 0.550 4.900 4.350 0.000 0.000 0.367 123 T C -0.345 174.565 174.700 0.350 0.000 1.202 123 T CA -0.691 61.578 62.100 0.283 0.000 1.133 123 T CB 0.701 69.634 68.868 0.108 0.000 1.074 123 T HN 0.343 nan 8.240 nan 0.000 0.519 124 V N 1.333 121.420 119.914 0.290 0.000 3.103 124 V HA 0.626 4.746 4.120 0.000 0.000 0.318 124 V C 0.929 176.952 176.094 -0.118 0.000 1.114 124 V CA -1.315 61.041 62.300 0.093 0.000 1.020 124 V CB 1.455 33.312 31.823 0.057 0.000 1.085 124 V HN 0.653 nan 8.190 nan 0.000 0.446 125 L N 1.027 122.173 121.223 -0.129 0.000 2.375 125 L HA 0.308 4.648 4.340 0.000 0.000 0.215 125 L C 0.499 177.268 176.870 -0.169 0.000 1.108 125 L CA 0.814 55.523 54.840 -0.218 0.000 0.830 125 L CB -0.491 41.488 42.059 -0.133 0.000 0.959 125 L HN 1.033 nan 8.230 nan 0.000 0.457 126 N N -3.041 115.601 118.700 -0.097 0.000 2.927 126 N HA 0.023 4.764 4.740 0.000 0.000 0.248 126 N C 0.091 175.584 175.510 -0.029 0.000 1.443 126 N CA -0.771 52.239 53.050 -0.067 0.000 0.870 126 N CB 0.706 39.157 38.487 -0.059 0.000 1.444 126 N HN -0.070 nan 8.380 nan 0.000 0.519 127 E N -0.375 119.816 120.200 -0.016 0.000 2.118 127 E HA -0.243 4.107 4.350 0.000 0.000 0.195 127 E C 0.389 176.997 176.600 0.014 0.000 0.992 127 E CA 1.494 57.897 56.400 0.005 0.000 0.804 127 E CB 0.070 29.774 29.700 0.007 0.000 0.741 127 E HN 0.592 nan 8.360 nan 0.000 0.458 128 E N 0.796 120.998 120.200 0.003 0.000 2.097 128 E HA -0.220 4.130 4.350 0.000 0.000 0.196 128 E C 2.062 178.683 176.600 0.034 0.000 1.000 128 E CA 1.410 57.816 56.400 0.011 0.000 0.804 128 E CB -0.207 29.480 29.700 -0.020 0.000 0.740 128 E HN 0.386 nan 8.360 nan 0.000 0.454 129 Q N -0.411 119.397 119.800 0.013 0.000 2.170 129 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 129 Q C 2.147 178.188 176.000 0.068 0.000 0.976 129 Q CA 1.290 57.114 55.803 0.036 0.000 0.858 129 Q CB -0.163 28.581 28.738 0.009 0.000 0.907 129 Q HN 0.308 nan 8.270 nan 0.000 0.433 130 A N 0.984 123.832 122.820 0.047 0.000 1.873 130 A HA -0.127 4.193 4.320 0.000 0.000 0.215 130 A C 2.079 179.684 177.584 0.035 0.000 1.186 130 A CA 0.956 53.018 52.037 0.041 0.000 0.616 130 A CB -0.639 18.390 19.000 0.048 0.000 0.823 130 A HN 0.263 nan 8.150 nan 0.000 0.442 131 L N -2.184 119.069 121.223 0.051 0.000 2.083 131 L HA -0.194 4.146 4.340 0.000 0.000 0.209 131 L C 2.588 179.493 176.870 0.059 0.000 1.083 131 L CA 1.652 56.517 54.840 0.042 0.000 0.752 131 L CB -0.707 41.381 42.059 0.048 0.000 0.899 131 L HN 0.535 nan 8.230 nan 0.000 0.433 132 Y N 1.221 121.500 120.300 -0.035 0.000 2.165 132 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 132 Y C 2.564 178.436 175.900 -0.046 0.000 1.155 132 Y CA 1.544 59.627 58.100 -0.027 0.000 1.164 132 Y CB -0.113 38.337 38.460 -0.016 0.000 0.978 132 Y HN -0.005 nan 8.280 nan 0.000 0.513 133 R N -0.599 119.877 120.500 -0.040 0.000 2.323 133 R HA 0.149 4.489 4.340 0.000 0.000 0.198 133 R C 1.582 177.733 176.300 -0.248 0.000 0.988 133 R CA 0.531 56.461 56.100 -0.284 0.000 1.041 133 R CB -0.054 29.944 30.300 -0.504 0.000 0.926 133 R HN 0.284 nan 8.270 nan 0.000 0.476 134 A N -0.054 122.671 122.820 -0.158 0.000 2.387 134 A HA 0.337 4.657 4.320 0.000 0.000 0.234 134 A C 1.236 178.718 177.584 -0.170 0.000 1.253 134 A CA 0.434 52.381 52.037 -0.150 0.000 0.894 134 A CB 0.217 19.172 19.000 -0.075 0.000 0.963 134 A HN 0.340 nan 8.150 nan 0.000 0.508 135 G N -1.465 107.211 108.800 -0.207 0.000 2.157 135 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 135 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 135 G C -0.162 174.645 174.900 -0.155 0.000 0.979 135 G CA 0.283 45.255 45.100 -0.213 0.000 0.650 135 G HN 0.325 nan 8.290 nan 0.000 0.529 136 L N 0.300 121.456 121.223 -0.113 0.000 2.375 136 L HA 0.596 4.936 4.340 0.000 0.000 0.268 136 L C 1.061 177.935 176.870 0.007 0.000 1.058 136 L CA -0.294 54.522 54.840 -0.041 0.000 0.803 136 L CB 0.709 42.765 42.059 -0.005 0.000 1.212 136 L HN 0.246 nan 8.230 nan 0.000 0.451 137 N N 1.781 120.511 118.700 0.050 0.000 2.721 137 N HA -0.220 4.520 4.740 0.000 0.000 0.249 137 N C 0.910 176.529 175.510 0.182 0.000 1.072 137 N CA 1.091 54.215 53.050 0.124 0.000 0.710 137 N CB -1.300 37.297 38.487 0.183 0.000 0.993 137 N HN 1.070 nan 8.380 nan 0.000 0.547 138 G N -2.581 106.250 108.800 0.052 0.000 2.176 138 G HA2 -0.194 3.767 3.960 0.000 0.000 0.253 138 G HA3 -0.194 3.767 3.960 0.000 0.000 0.253 138 G C 0.539 175.329 174.900 -0.184 0.000 0.979 138 G CA 0.749 45.873 45.100 0.039 0.000 0.641 138 G HN 0.922 nan 8.290 nan 0.000 0.530 139 G N -0.823 107.612 108.800 -0.609 0.000 2.580 139 G HA2 0.536 4.496 3.960 0.000 0.000 0.278 139 G HA3 0.536 4.496 3.960 0.000 0.000 0.278 139 G C -0.296 174.334 174.900 -0.451 0.000 1.212 139 G CA 0.163 44.508 45.100 -1.259 0.000 0.939 139 G HN 0.902 nan 8.290 nan 0.000 0.513 140 H N -0.006 118.825 119.070 -0.399 0.000 2.473 140 H HA 0.309 4.865 4.556 0.000 0.000 0.327 140 H C 0.112 175.378 175.328 -0.103 0.000 1.105 140 H CA -0.835 55.096 56.048 -0.195 0.000 1.280 140 H CB 0.998 30.666 29.762 -0.157 0.000 1.450 140 H HN 0.333 nan 8.280 nan 0.000 0.492 141 N N 3.528 121.809 118.700 -0.697 0.000 2.399 141 N HA -0.044 4.696 4.740 0.000 0.000 0.259 141 N C 0.563 175.583 175.510 -0.817 0.000 1.160 141 N CA 0.386 53.098 53.050 -0.564 0.000 0.946 141 N CB -0.068 38.184 38.487 -0.392 0.000 1.156 141 N HN 0.746 nan 8.380 nan 0.000 0.489 142 H N 1.954 120.524 119.070 -0.834 0.000 2.489 142 H HA -0.073 4.483 4.556 0.000 0.000 0.293 142 H C 1.542 175.944 175.328 -1.543 0.000 1.066 142 H CA 0.866 56.301 56.048 -1.021 0.000 1.305 142 H CB 0.438 29.683 29.762 -0.861 0.000 1.386 142 H HN 0.655 nan 8.280 nan 0.000 0.551 143 G N 1.047 109.217 108.800 -1.051 0.000 2.450 143 G HA2 -0.273 3.688 3.960 0.000 0.000 0.220 143 G HA3 -0.273 3.688 3.960 0.000 0.000 0.220 143 G C 1.453 176.146 174.900 -0.345 0.000 1.130 143 G CA 0.734 45.449 45.100 -0.641 0.000 0.760 143 G HN 0.505 nan 8.290 nan 0.000 0.557 144 N N 0.787 119.273 118.700 -0.358 0.000 2.120 144 N HA -0.109 4.631 4.740 0.000 0.000 0.188 144 N C 1.511 176.959 175.510 -0.105 0.000 1.024 144 N CA 1.129 54.076 53.050 -0.171 0.000 0.852 144 N CB -0.109 38.286 38.487 -0.154 0.000 1.003 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 D N 0.378 120.647 120.400 -0.219 0.000 2.144 145 D HA -0.141 4.499 4.640 0.000 0.000 0.199 145 D C 1.649 177.993 176.300 0.075 0.000 0.984 145 D CA 0.812 54.766 54.000 -0.076 0.000 0.834 145 D CB -0.308 40.418 40.800 -0.123 0.000 0.955 145 D HN 0.432 nan 8.370 nan 0.000 0.465 146 W N 1.485 122.789 121.300 0.007 0.000 2.388 146 W HA 0.087 4.747 4.660 0.000 0.000 0.294 146 W C 2.506 179.015 176.519 -0.016 0.000 1.212 146 W CA 0.718 58.062 57.345 -0.002 0.000 1.271 146 W CB -1.480 27.984 29.460 0.006 0.000 1.126 146 W HN 0.013 nan 8.180 nan 0.000 0.535 147 G N 0.104 109.018 108.800 0.190 0.000 2.418 147 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 147 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 147 G C 1.756 176.667 174.900 0.019 0.000 1.158 147 G CA 1.428 46.594 45.100 0.110 0.000 0.771 147 G HN 0.213 nan 8.290 nan 0.000 0.545 148 S N 0.956 116.670 115.700 0.024 0.000 2.382 148 S HA 0.015 4.485 4.470 0.000 0.000 0.228 148 S C 2.768 177.283 174.600 -0.142 0.000 1.027 148 S CA 1.134 59.248 58.200 -0.142 0.000 0.991 148 S CB -0.314 62.943 63.200 0.093 0.000 0.823 148 S HN 0.580 nan 8.310 nan 0.000 0.469 149 A N 1.622 124.442 122.820 -0.000 0.000 1.902 149 A HA 0.103 4.423 4.320 0.000 0.000 0.217 149 A C 2.361 179.932 177.584 -0.021 0.000 1.181 149 A CA 1.692 53.737 52.037 0.013 0.000 0.623 149 A CB -1.106 17.947 19.000 0.088 0.000 0.818 149 A HN 0.509 nan 8.150 nan 0.000 0.443 150 A N -0.577 122.238 122.820 -0.009 0.000 1.877 150 A HA -0.030 4.290 4.320 0.000 0.000 0.216 150 A C 2.253 179.804 177.584 -0.055 0.000 1.186 150 A CA 1.868 53.893 52.037 -0.020 0.000 0.620 150 A CB -1.000 18.002 19.000 0.004 0.000 0.822 150 A HN 0.388 nan 8.150 nan 0.000 0.443 151 V N 0.005 119.845 119.914 -0.124 0.000 2.295 151 V HA -0.283 3.837 4.120 0.000 0.000 0.246 151 V C 2.572 178.594 176.094 -0.120 0.000 1.049 151 V CA 2.414 64.621 62.300 -0.156 0.000 1.024 151 V CB -0.681 30.915 31.823 -0.378 0.000 0.648 151 V HN 0.803 nan 8.190 nan 0.000 0.447 152 E N -0.509 119.607 120.200 -0.139 0.000 2.077 152 E HA -0.244 4.107 4.350 0.000 0.000 0.193 152 E C 2.273 178.851 176.600 -0.037 0.000 0.989 152 E CA 1.472 57.828 56.400 -0.073 0.000 0.800 152 E CB -0.063 29.603 29.700 -0.057 0.000 0.746 152 E HN 0.369 nan 8.360 nan 0.000 0.452 153 M N 0.021 119.602 119.600 -0.032 0.000 2.229 153 M HA -0.010 4.471 4.480 0.000 0.000 0.264 153 M C 2.383 178.675 176.300 -0.012 0.000 1.063 153 M CA 1.356 56.646 55.300 -0.018 0.000 1.114 153 M CB -1.223 31.367 32.600 -0.017 0.000 1.387 153 M HN 0.256 nan 8.290 nan 0.000 0.420 154 G N 0.505 109.297 108.800 -0.014 0.000 2.421 154 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 154 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 154 G C 1.700 176.600 174.900 0.001 0.000 1.171 154 G CA 0.453 45.553 45.100 0.000 0.000 0.775 154 G HN 0.394 nan 8.290 nan 0.000 0.543 155 L N -0.046 121.174 121.223 -0.006 0.000 2.046 155 L HA -0.038 4.302 4.340 0.000 0.000 0.208 155 L C 2.869 179.740 176.870 0.001 0.000 1.077 155 L CA 1.211 56.051 54.840 -0.000 0.000 0.747 155 L CB -0.296 41.763 42.059 -0.000 0.000 0.896 155 L HN 0.186 nan 8.230 nan 0.000 0.432 156 K N 0.149 120.547 120.400 -0.003 0.000 2.365 156 K HA -0.023 4.297 4.320 0.000 0.000 0.199 156 K C 1.821 178.420 176.600 -0.001 0.000 1.045 156 K CA 0.924 57.210 56.287 -0.001 0.000 0.962 156 K CB -0.065 32.433 32.500 -0.003 0.000 0.759 156 K HN 0.240 nan 8.250 nan 0.000 0.469 157 A N 1.044 123.864 122.820 0.000 0.000 2.238 157 A HA 0.116 4.437 4.320 0.000 0.000 0.208 157 A C 0.840 178.425 177.584 0.002 0.000 1.177 157 A CA 0.229 52.266 52.037 0.001 0.000 0.804 157 A CB -0.163 18.839 19.000 0.003 0.000 0.823 157 A HN 0.068 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.225 121.223 0.003 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.842 54.840 0.003 0.000 0.813 158 L CB 0.000 42.062 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502