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 3kwd_1_A DATA FIRST_RESID 17 DATA SEQUENCE LAEPEIAPTA YVHSFSNLIG DVRIKDYVHI APGTSIRADE GTPFHIGSRT DATA SEQUENCE NIQDGVVIHG LQQGRVIGDD GQEYSVWIGD NVSITHMALI HGPAYIGDGC DATA SEQUENCE FIGFRSTVFN ARVGAGCVVM MHVLIQDVEI PPGKYVPSGM VITTQQQADR DATA SEQUENCE LPNVEESDIH FAQHVV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.846 176.870 -0.040 0.000 1.165 17 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 17 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 18 A N 0.961 123.754 122.820 -0.046 0.000 2.429 18 A HA 0.375 4.552 4.320 -0.238 0.000 0.242 18 A C -0.086 177.471 177.584 -0.045 0.000 1.088 18 A CA 0.162 52.174 52.037 -0.042 0.000 0.784 18 A CB 0.176 19.151 19.000 -0.043 0.000 1.038 18 A HN 0.704 nan 8.150 nan 0.000 0.501 19 E N 0.635 120.814 120.200 -0.036 0.000 2.283 19 E HA 0.368 4.575 4.350 -0.238 0.000 0.271 19 E C -2.437 174.140 176.600 -0.038 0.000 1.031 19 E CA -1.792 54.586 56.400 -0.036 0.000 0.868 19 E CB 0.524 30.207 29.700 -0.029 0.000 1.094 19 E HN 0.414 nan 8.360 nan 0.000 0.401 20 P HA -0.014 nan 4.420 nan 0.000 0.269 20 P C -0.783 176.499 177.300 -0.031 0.000 1.209 20 P CA 0.109 63.187 63.100 -0.037 0.000 0.776 20 P CB 0.482 32.158 31.700 -0.039 0.000 0.876 21 E N 2.558 122.744 120.200 -0.024 0.000 2.073 21 E HA 0.350 4.558 4.350 -0.238 0.000 0.269 21 E C -1.063 175.511 176.600 -0.042 0.000 0.917 21 E CA -0.168 56.217 56.400 -0.024 0.000 0.757 21 E CB -0.364 29.334 29.700 -0.005 0.000 1.111 21 E HN 0.266 nan 8.360 nan 0.000 0.410 22 I N 3.809 124.348 120.570 -0.051 0.000 2.354 22 I HA 0.437 4.465 4.170 -0.238 0.000 0.286 22 I C 0.342 176.416 176.117 -0.071 0.000 1.007 22 I CA -1.108 60.153 61.300 -0.067 0.000 1.167 22 I CB 1.549 39.506 38.000 -0.071 0.000 1.320 22 I HN 0.557 nan 8.210 nan 0.000 0.458 23 A N 8.126 130.895 122.820 -0.085 0.000 2.520 23 A HA 0.232 4.409 4.320 -0.238 0.000 0.235 23 A C -1.491 176.031 177.584 -0.103 0.000 1.065 23 A CA -0.745 51.233 52.037 -0.097 0.000 0.764 23 A CB -0.233 18.691 19.000 -0.127 0.000 1.002 23 A HN 0.583 nan 8.150 nan 0.000 0.502 24 P HA -0.159 nan 4.420 nan 0.000 0.217 24 P C 1.353 178.590 177.300 -0.105 0.000 1.148 24 P CA 2.230 65.276 63.100 -0.089 0.000 0.828 24 P CB 0.028 31.680 31.700 -0.080 0.000 0.783 25 T N -4.756 109.685 114.554 -0.187 0.000 3.086 25 T HA 0.441 4.648 4.350 -0.238 0.000 0.250 25 T C 0.810 175.442 174.700 -0.114 0.000 1.074 25 T CA -0.238 61.730 62.100 -0.220 0.000 0.988 25 T CB -0.481 68.007 68.868 -0.634 0.000 0.988 25 T HN 0.014 nan 8.240 nan 0.000 0.530 26 A N 1.289 124.055 122.820 -0.090 0.000 2.407 26 A HA 0.532 4.710 4.320 -0.238 0.000 0.248 26 A C -0.671 176.939 177.584 0.043 0.000 1.082 26 A CA -0.584 51.444 52.037 -0.014 0.000 0.785 26 A CB -0.017 18.948 19.000 -0.058 0.000 1.020 26 A HN 0.627 nan 8.150 nan 0.000 0.489 27 Y N 2.054 122.317 120.300 -0.061 0.000 2.328 27 Y HA 0.537 4.946 4.550 -0.236 0.000 0.337 27 Y C -0.963 174.831 175.900 -0.177 0.000 0.966 27 Y CA -0.668 57.362 58.100 -0.115 0.000 1.136 27 Y CB 1.530 39.919 38.460 -0.118 0.000 1.170 27 Y HN 0.393 nan 8.280 nan 0.000 0.470 28 V N 6.759 126.254 119.914 -0.698 0.000 2.409 28 V HA 0.160 4.137 4.120 -0.238 0.000 0.290 28 V C -0.135 175.512 176.094 -0.745 0.000 1.017 28 V CA -0.892 61.079 62.300 -0.549 0.000 0.841 28 V CB 0.820 32.482 31.823 -0.269 0.000 1.003 28 V HN 0.798 nan 8.190 nan 0.000 0.426 29 H N 3.392 122.010 119.070 -0.753 0.000 2.897 29 H HA 0.010 4.416 4.556 -0.249 0.000 0.347 29 H C 1.548 176.692 175.328 -0.306 0.000 1.068 29 H CA 0.967 56.696 56.048 -0.532 0.000 1.426 29 H CB 1.585 31.203 29.762 -0.239 0.000 1.410 29 H HN 0.812 nan 8.280 nan 0.000 0.597 30 S N 3.918 119.335 115.700 -0.471 0.000 2.440 30 S HA -0.149 4.178 4.470 -0.238 0.000 0.238 30 S C 1.676 176.430 174.600 0.257 0.000 1.010 30 S CA 0.711 58.830 58.200 -0.134 0.000 0.972 30 S CB -0.216 62.865 63.200 -0.198 0.000 0.774 30 S HN 0.479 nan 8.310 nan 0.000 0.501 31 F N 2.342 122.501 119.950 0.348 0.000 2.558 31 F HA 0.373 4.900 4.527 -0.000 0.000 0.298 31 F C 1.680 177.522 175.800 0.070 0.000 1.119 31 F CA -0.883 57.221 58.000 0.172 0.000 1.451 31 F CB -1.356 37.714 39.000 0.116 0.000 1.091 31 F HN 0.188 nan 8.300 nan 0.000 0.563 32 S N 1.399 117.239 115.700 0.233 0.000 2.537 32 S HA -0.060 4.267 4.470 -0.238 0.000 0.286 32 S C 0.299 174.945 174.600 0.076 0.000 1.299 32 S CA -0.412 57.852 58.200 0.108 0.000 1.067 32 S CB -0.129 63.098 63.200 0.045 0.000 0.864 32 S HN 0.229 nan 8.310 nan 0.000 0.494 33 N N 4.330 123.064 118.700 0.057 0.000 2.555 33 N HA 0.249 4.846 4.740 -0.238 0.000 0.244 33 N C -1.144 174.387 175.510 0.034 0.000 1.114 33 N CA -0.375 52.698 53.050 0.037 0.000 0.963 33 N CB -0.007 38.495 38.487 0.024 0.000 1.276 33 N HN 0.560 nan 8.380 nan 0.000 0.510 34 L N 5.418 126.654 121.223 0.022 0.000 2.298 34 L HA 0.635 4.832 4.340 -0.238 0.000 0.284 34 L C -1.325 175.543 176.870 -0.003 0.000 1.013 34 L CA -0.397 54.452 54.840 0.016 0.000 0.824 34 L CB 0.725 42.783 42.059 -0.002 0.000 1.221 34 L HN 0.262 nan 8.230 nan 0.000 0.418 35 I N 4.806 125.368 120.570 -0.013 0.000 2.686 35 I HA 0.766 4.794 4.170 -0.238 0.000 0.295 35 I C 0.611 176.674 176.117 -0.089 0.000 1.114 35 I CA 0.049 61.327 61.300 -0.037 0.000 1.038 35 I CB 1.217 39.205 38.000 -0.019 0.000 1.238 35 I HN 0.816 nan 8.210 nan 0.000 0.420 36 G N 5.451 114.197 108.800 -0.090 0.000 2.632 36 G HA2 -0.196 3.621 3.960 -0.238 0.000 0.224 36 G HA3 -0.196 3.621 3.960 -0.238 0.000 0.224 36 G C -0.381 174.438 174.900 -0.135 0.000 1.341 36 G CA -0.355 44.667 45.100 -0.129 0.000 0.880 36 G HN 0.669 nan 8.290 nan 0.000 0.566 37 D N 0.558 120.861 120.400 -0.162 0.000 2.551 37 D HA 0.412 4.910 4.640 -0.238 0.000 0.223 37 D C 0.387 176.628 176.300 -0.098 0.000 1.144 37 D CA 0.065 54.002 54.000 -0.105 0.000 1.025 37 D CB -0.128 40.619 40.800 -0.087 0.000 1.085 37 D HN 0.512 nan 8.370 nan 0.000 0.506 38 V N 4.411 124.288 119.914 -0.062 0.000 2.357 38 V HA 0.391 4.368 4.120 -0.238 0.000 0.284 38 V C 0.481 176.591 176.094 0.027 0.000 1.018 38 V CA -0.811 61.502 62.300 0.021 0.000 0.841 38 V CB 1.436 33.276 31.823 0.028 0.000 0.991 38 V HN 0.208 nan 8.190 nan 0.000 0.437 39 R N 5.491 126.024 120.500 0.055 0.000 2.239 39 R HA 0.622 4.820 4.340 -0.238 0.000 0.332 39 R C -0.991 175.217 176.300 -0.152 0.000 0.988 39 R CA -0.309 55.793 56.100 0.003 0.000 0.859 39 R CB 1.265 31.641 30.300 0.127 0.000 1.148 39 R HN 0.609 nan 8.270 nan 0.000 0.482 40 I N 3.722 124.208 120.570 -0.141 0.000 2.362 40 I HA 0.275 4.303 4.170 -0.238 0.000 0.289 40 I C 0.258 176.266 176.117 -0.182 0.000 0.994 40 I CA -0.811 60.378 61.300 -0.185 0.000 1.158 40 I CB 1.184 39.115 38.000 -0.114 0.000 1.315 40 I HN 0.285 nan 8.210 nan 0.000 0.451 41 K N 4.021 124.279 120.400 -0.237 0.000 2.520 41 K HA 0.354 4.531 4.320 -0.238 0.000 0.256 41 K C -0.494 176.028 176.600 -0.130 0.000 1.033 41 K CA -0.763 55.419 56.287 -0.176 0.000 1.007 41 K CB 0.479 32.859 32.500 -0.201 0.000 1.330 41 K HN 0.395 nan 8.250 nan 0.000 0.507 42 D N 0.729 121.059 120.400 -0.117 0.000 2.424 42 D HA 0.001 4.499 4.640 -0.238 0.000 0.244 42 D C 0.053 176.304 176.300 -0.082 0.000 1.134 42 D CA 0.403 54.272 54.000 -0.219 0.000 0.881 42 D CB 0.095 40.749 40.800 -0.242 0.000 1.191 42 D HN 0.402 nan 8.370 nan 0.000 0.445 43 Y N -1.843 118.462 120.300 0.008 0.000 4.604 43 Y HA -0.267 4.140 4.550 -0.239 0.000 0.230 43 Y C 0.557 176.483 175.900 0.043 0.000 1.066 43 Y CA 0.008 58.126 58.100 0.029 0.000 1.990 43 Y CB -2.175 36.298 38.460 0.020 0.000 1.619 43 Y HN 0.177 nan 8.280 nan 0.000 0.649 44 V N 0.522 120.502 119.914 0.111 0.000 2.872 44 V HA 0.078 4.055 4.120 -0.238 0.000 0.307 44 V C 0.546 176.746 176.094 0.176 0.000 1.072 44 V CA 0.298 62.653 62.300 0.092 0.000 1.148 44 V CB 0.990 32.809 31.823 -0.007 0.000 0.954 44 V HN 0.376 nan 8.190 nan 0.000 0.490 45 H N 4.111 123.240 119.070 0.098 0.000 2.800 45 H HA 0.585 4.999 4.556 -0.236 0.000 0.322 45 H C -0.774 174.643 175.328 0.148 0.000 0.979 45 H CA -0.549 55.604 56.048 0.176 0.000 1.277 45 H CB 0.939 30.761 29.762 0.100 0.000 1.484 45 H HN 0.558 nan 8.280 nan 0.000 0.512 46 I N 4.882 125.430 120.570 -0.037 0.000 2.355 46 I HA 0.424 4.452 4.170 -0.238 0.000 0.288 46 I C 0.349 176.458 176.117 -0.013 0.000 0.999 46 I CA -0.634 60.662 61.300 -0.006 0.000 1.163 46 I CB 1.388 39.362 38.000 -0.043 0.000 1.316 46 I HN 0.690 nan 8.210 nan 0.000 0.454 47 A N 9.362 132.246 122.820 0.107 0.000 2.327 47 A HA 0.566 4.743 4.320 -0.238 0.000 0.255 47 A C -2.293 175.311 177.584 0.034 0.000 1.099 47 A CA -1.132 50.990 52.037 0.141 0.000 0.801 47 A CB -0.341 18.751 19.000 0.155 0.000 1.062 47 A HN 0.443 nan 8.150 nan 0.000 0.496 48 P HA 0.204 nan 4.420 nan 0.000 0.271 48 P C 0.690 177.986 177.300 -0.008 0.000 1.233 48 P CA 1.375 64.335 63.100 -0.233 0.000 0.789 48 P CB 0.404 31.725 31.700 -0.632 0.000 0.951 49 G N -0.389 108.448 108.800 0.061 0.000 2.160 49 G HA2 -0.172 3.645 3.960 -0.238 0.000 0.251 49 G HA3 -0.172 3.645 3.960 -0.238 0.000 0.251 49 G C 0.174 175.101 174.900 0.045 0.000 1.008 49 G CA 0.453 45.583 45.100 0.050 0.000 0.724 49 G HN 0.930 nan 8.290 nan 0.000 0.514 50 T N -2.566 112.017 114.554 0.049 0.000 2.918 50 T HA 0.755 4.963 4.350 -0.238 0.000 0.286 50 T C -0.199 174.526 174.700 0.042 0.000 1.026 50 T CA 0.051 62.176 62.100 0.043 0.000 1.031 50 T CB 2.402 71.295 68.868 0.041 0.000 1.046 50 T HN 1.115 nan 8.240 nan 0.000 0.479 51 S N 1.216 116.940 115.700 0.040 0.000 2.707 51 S HA 0.639 4.966 4.470 -0.238 0.000 0.303 51 S C -1.004 173.646 174.600 0.083 0.000 1.132 51 S CA -0.895 57.332 58.200 0.046 0.000 1.046 51 S CB -0.074 63.138 63.200 0.021 0.000 1.004 51 S HN 0.694 nan 8.310 nan 0.000 0.483 52 I N 5.409 126.047 120.570 0.114 0.000 2.641 52 I HA 0.400 4.428 4.170 -0.238 0.000 0.275 52 I C -0.399 175.854 176.117 0.227 0.000 1.129 52 I CA -0.375 61.049 61.300 0.206 0.000 1.094 52 I CB 1.175 39.270 38.000 0.159 0.000 1.232 52 I HN 0.404 nan 8.210 nan 0.000 0.503 53 R N 3.914 124.598 120.500 0.307 0.000 2.388 53 R HA 0.606 4.803 4.340 -0.238 0.000 0.314 53 R C 0.163 176.472 176.300 0.015 0.000 0.959 53 R CA -0.501 55.691 56.100 0.154 0.000 0.851 53 R CB 2.160 32.560 30.300 0.167 0.000 1.168 53 R HN 0.603 nan 8.270 nan 0.000 0.472 54 A N 2.872 125.431 122.820 -0.435 0.000 3.197 54 A HA 0.025 4.202 4.320 -0.238 0.000 0.263 54 A C 0.635 178.030 177.584 -0.315 0.000 1.524 54 A CA -0.332 51.221 52.037 -0.806 0.000 1.176 54 A CB -0.311 18.012 19.000 -1.128 0.000 1.096 54 A HN 0.773 nan 8.150 nan 0.000 0.655 55 D N -1.153 119.180 120.400 -0.112 0.000 2.354 55 D HA -0.018 4.479 4.640 -0.238 0.000 0.209 55 D C 0.825 177.117 176.300 -0.013 0.000 1.015 55 D CA 0.700 54.683 54.000 -0.028 0.000 0.867 55 D CB 0.306 41.135 40.800 0.048 0.000 0.933 55 D HN 0.608 nan 8.370 nan 0.000 0.520 56 E N 0.464 120.630 120.200 -0.058 0.000 2.831 56 E HA 0.317 4.525 4.350 -0.238 0.000 0.254 56 E C 0.962 177.521 176.600 -0.069 0.000 1.015 56 E CA -0.192 56.178 56.400 -0.050 0.000 1.016 56 E CB -0.383 29.293 29.700 -0.041 0.000 2.665 56 E HN 0.126 nan 8.360 nan 0.000 0.583 57 G N 0.769 109.521 108.800 -0.080 0.000 2.380 57 G HA2 0.307 4.125 3.960 -0.238 0.000 0.242 57 G HA3 0.307 4.125 3.960 -0.238 0.000 0.242 57 G C -0.385 174.510 174.900 -0.009 0.000 1.298 57 G CA 0.545 45.658 45.100 0.022 0.000 0.878 57 G HN 0.083 nan 8.290 nan 0.000 0.542 58 T N 2.954 117.511 114.554 0.006 0.000 2.886 58 T HA 0.611 4.819 4.350 -0.238 0.000 0.330 58 T C -2.839 171.862 174.700 0.001 0.000 1.488 58 T CA -0.918 61.133 62.100 -0.082 0.000 1.054 58 T CB 2.291 71.062 68.868 -0.161 0.000 1.348 58 T HN 0.415 nan 8.240 nan 0.000 0.489 59 P HA 0.578 nan 4.420 nan 0.000 0.279 59 P C -1.147 176.438 177.300 0.475 0.000 1.276 59 P CA -0.542 62.595 63.100 0.062 0.000 0.801 59 P CB 0.583 32.284 31.700 0.002 0.000 1.127 60 F N -1.030 119.069 119.950 0.248 0.000 2.538 60 F HA 0.441 4.822 4.527 -0.242 0.000 0.325 60 F C 0.606 176.560 175.800 0.256 0.000 1.066 60 F CA -0.913 57.240 58.000 0.254 0.000 0.946 60 F CB 0.622 39.669 39.000 0.079 0.000 1.199 60 F HN 0.427 nan 8.300 nan 0.000 0.473 61 H N 1.780 120.889 119.070 0.066 0.000 2.589 61 H HA 0.738 5.152 4.556 -0.236 0.000 0.351 61 H C -1.568 173.468 175.328 -0.486 0.000 1.074 61 H CA -0.510 55.318 56.048 -0.367 0.000 1.203 61 H CB 1.365 30.476 29.762 -1.086 0.000 1.558 61 H HN 0.509 nan 8.280 nan 0.000 0.522 62 I N 5.108 125.233 120.570 -0.743 0.000 2.439 62 I HA 0.356 4.384 4.170 -0.238 0.000 0.283 62 I C 0.768 176.450 176.117 -0.725 0.000 1.023 62 I CA -0.741 60.215 61.300 -0.572 0.000 1.100 62 I CB 1.752 39.583 38.000 -0.282 0.000 1.238 62 I HN 0.766 nan 8.210 nan 0.000 0.445 63 G N 3.640 112.083 108.800 -0.596 0.000 2.616 63 G HA2 0.288 4.105 3.960 -0.238 0.000 0.268 63 G HA3 0.288 4.105 3.960 -0.238 0.000 0.268 63 G C -0.104 174.688 174.900 -0.180 0.000 1.213 63 G CA -0.321 44.556 45.100 -0.372 0.000 0.926 63 G HN 0.540 nan 8.290 nan 0.000 0.523 64 S N -0.483 115.173 115.700 -0.072 0.000 2.560 64 S HA 0.226 4.553 4.470 -0.238 0.000 0.284 64 S C 1.026 175.652 174.600 0.043 0.000 1.327 64 S CA -0.006 58.197 58.200 0.006 0.000 1.055 64 S CB 0.672 63.910 63.200 0.063 0.000 0.868 64 S HN 0.697 nan 8.310 nan 0.000 0.506 65 R N -0.833 119.724 120.500 0.095 0.000 3.994 65 R HA -0.146 4.051 4.340 -0.238 0.000 0.403 65 R C -0.192 176.140 176.300 0.052 0.000 1.126 65 R CA 0.979 57.137 56.100 0.096 0.000 1.143 65 R CB -2.533 27.809 30.300 0.070 0.000 1.695 65 R HN 0.594 nan 8.270 nan 0.000 0.555 66 T N 0.974 115.540 114.554 0.020 0.000 2.907 66 T HA 0.160 4.368 4.350 -0.238 0.000 0.298 66 T C 0.255 174.975 174.700 0.033 0.000 1.017 66 T CA -0.260 61.839 62.100 -0.001 0.000 1.118 66 T CB 0.906 69.738 68.868 -0.060 0.000 0.948 66 T HN 0.236 nan 8.240 nan 0.000 0.531 67 N N 2.850 121.568 118.700 0.029 0.000 2.392 67 N HA 0.325 4.922 4.740 -0.238 0.000 0.283 67 N C -1.189 174.336 175.510 0.024 0.000 1.003 67 N CA -0.666 52.421 53.050 0.062 0.000 0.892 67 N CB 0.582 39.084 38.487 0.026 0.000 1.193 67 N HN 0.302 nan 8.380 nan 0.000 0.487 68 I N 3.005 123.606 120.570 0.053 0.000 2.354 68 I HA 0.242 4.269 4.170 -0.238 0.000 0.286 68 I C 0.287 176.423 176.117 0.031 0.000 1.007 68 I CA -0.387 60.922 61.300 0.015 0.000 1.167 68 I CB 1.059 39.063 38.000 0.008 0.000 1.320 68 I HN 0.541 nan 8.210 nan 0.000 0.458 69 Q N 2.637 122.415 119.800 -0.038 0.000 2.212 69 Q HA 0.211 4.408 4.340 -0.238 0.000 0.238 69 Q C -0.239 175.756 176.000 -0.009 0.000 0.955 69 Q CA -0.853 54.890 55.803 -0.098 0.000 0.906 69 Q CB 1.576 30.065 28.738 -0.416 0.000 1.215 69 Q HN 0.408 nan 8.270 nan 0.000 0.478 70 D N -0.438 120.013 120.400 0.085 0.000 2.487 70 D HA 0.061 4.558 4.640 -0.238 0.000 0.243 70 D C 0.715 177.133 176.300 0.198 0.000 1.154 70 D CA 1.831 55.930 54.000 0.164 0.000 0.876 70 D CB 0.438 41.357 40.800 0.198 0.000 1.161 70 D HN 0.748 nan 8.370 nan 0.000 0.478 71 G N 2.315 111.171 108.800 0.094 0.000 2.195 71 G HA2 -0.223 3.595 3.960 -0.238 0.000 0.224 71 G HA3 -0.223 3.595 3.960 -0.238 0.000 0.224 71 G C 0.381 175.309 174.900 0.046 0.000 0.990 71 G CA 0.123 45.260 45.100 0.062 0.000 0.639 71 G HN 0.598 nan 8.290 nan 0.000 0.514 72 V N 1.063 121.003 119.914 0.044 0.000 2.715 72 V HA 0.488 4.465 4.120 -0.238 0.000 0.299 72 V C 0.761 176.870 176.094 0.024 0.000 1.054 72 V CA -0.123 62.194 62.300 0.027 0.000 1.077 72 V CB 1.730 33.559 31.823 0.012 0.000 0.972 72 V HN 0.307 nan 8.190 nan 0.000 0.484 73 V N 6.130 126.058 119.914 0.023 0.000 2.487 73 V HA 0.511 4.489 4.120 -0.238 0.000 0.298 73 V C -0.276 175.836 176.094 0.030 0.000 1.028 73 V CA -0.409 61.910 62.300 0.031 0.000 0.860 73 V CB 1.752 33.593 31.823 0.029 0.000 0.991 73 V HN 0.640 nan 8.190 nan 0.000 0.427 74 I N 5.058 125.650 120.570 0.036 0.000 2.410 74 I HA 0.546 4.573 4.170 -0.238 0.000 0.286 74 I C -0.310 175.858 176.117 0.084 0.000 1.009 74 I CA -0.275 61.001 61.300 -0.039 0.000 1.111 74 I CB 1.207 39.132 38.000 -0.125 0.000 1.262 74 I HN 0.689 nan 8.210 nan 0.000 0.443 75 H N 3.666 122.612 119.070 -0.206 0.000 2.960 75 H HA 0.768 5.185 4.556 -0.232 0.000 0.338 75 H C -1.142 173.881 175.328 -0.509 0.000 1.261 75 H CA -0.778 55.183 56.048 -0.145 0.000 1.136 75 H CB 2.857 32.549 29.762 -0.117 0.000 1.875 75 H HN 0.689 nan 8.280 nan 0.000 0.550 76 G N 1.088 109.441 108.800 -0.745 0.000 2.696 76 G HA2 0.410 4.227 3.960 -0.238 0.000 0.295 76 G HA3 0.410 4.227 3.960 -0.238 0.000 0.295 76 G C -1.335 173.476 174.900 -0.149 0.000 1.398 76 G CA -0.751 44.107 45.100 -0.404 0.000 0.920 76 G HN 0.474 nan 8.290 nan 0.000 0.492 77 L N 1.330 122.679 121.223 0.211 0.000 2.426 77 L HA 0.149 4.347 4.340 -0.238 0.000 0.271 77 L C 2.128 179.063 176.870 0.109 0.000 1.169 77 L CA -0.284 54.691 54.840 0.224 0.000 0.836 77 L CB 1.351 43.583 42.059 0.287 0.000 1.112 77 L HN 0.848 nan 8.230 nan 0.000 0.465 78 Q N 1.459 121.308 119.800 0.081 0.000 2.112 78 Q HA -0.161 4.036 4.340 -0.238 0.000 0.206 78 Q C 0.126 176.161 176.000 0.059 0.000 0.987 78 Q CA 1.381 57.215 55.803 0.052 0.000 0.858 78 Q CB 0.319 29.085 28.738 0.047 0.000 0.905 78 Q HN 0.543 nan 8.270 nan 0.000 0.420 79 Q N -0.510 119.334 119.800 0.074 0.000 2.256 79 Q HA 0.499 4.697 4.340 -0.238 0.000 0.257 79 Q C -0.651 175.399 176.000 0.082 0.000 0.936 79 Q CA 0.341 56.183 55.803 0.065 0.000 0.903 79 Q CB 1.983 30.755 28.738 0.055 0.000 1.263 79 Q HN 0.440 nan 8.270 nan 0.000 0.440 80 G N 2.367 111.208 108.800 0.068 0.000 3.363 80 G HA2 -0.052 3.766 3.960 -0.238 0.000 0.685 80 G HA3 -0.052 3.766 3.960 -0.238 0.000 0.685 80 G C -1.075 173.877 174.900 0.086 0.000 1.199 80 G CA -0.930 44.211 45.100 0.068 0.000 0.946 80 G HN 0.340 nan 8.290 nan 0.000 0.558 81 R N 0.214 120.758 120.500 0.075 0.000 2.808 81 R HA 0.845 5.042 4.340 -0.238 0.000 0.272 81 R C 0.235 176.594 176.300 0.099 0.000 0.995 81 R CA -0.434 55.727 56.100 0.102 0.000 0.917 81 R CB 1.893 32.241 30.300 0.080 0.000 1.217 81 R HN 1.477 nan 8.270 nan 0.000 0.471 82 V N -1.287 118.720 119.914 0.154 0.000 2.919 82 V HA 0.611 4.589 4.120 -0.238 0.000 0.316 82 V C 0.128 176.310 176.094 0.147 0.000 1.077 82 V CA -1.090 61.291 62.300 0.134 0.000 0.977 82 V CB 1.977 33.923 31.823 0.204 0.000 1.039 82 V HN 0.452 nan 8.190 nan 0.000 0.441 83 I N 2.977 123.568 120.570 0.035 0.000 2.352 83 I HA 0.472 4.499 4.170 -0.238 0.000 0.290 83 I C 1.137 177.190 176.117 -0.108 0.000 1.036 83 I CA 0.594 61.889 61.300 -0.009 0.000 1.336 83 I CB 0.589 38.535 38.000 -0.090 0.000 1.407 83 I HN 1.009 nan 8.210 nan 0.000 0.497 84 G N 4.424 113.172 108.800 -0.087 0.000 2.580 84 G HA2 0.136 3.953 3.960 -0.238 0.000 0.278 84 G HA3 0.136 3.953 3.960 -0.238 0.000 0.278 84 G C 0.458 174.845 174.900 -0.856 0.000 1.212 84 G CA -0.309 44.278 45.100 -0.855 0.000 0.939 84 G HN 0.605 nan 8.290 nan 0.000 0.513 85 D N -0.426 119.136 120.400 -1.396 0.000 2.310 85 D HA -0.062 4.436 4.640 -0.238 0.000 0.212 85 D C 1.649 177.823 176.300 -0.210 0.000 0.965 85 D CA 1.121 54.804 54.000 -0.528 0.000 0.879 85 D CB 0.134 40.788 40.800 -0.244 0.000 0.921 85 D HN 0.533 nan 8.370 nan 0.000 0.510 86 D N -1.178 119.142 120.400 -0.134 0.000 2.328 86 D HA 0.125 4.623 4.640 -0.238 0.000 0.221 86 D C 1.593 177.913 176.300 0.032 0.000 1.072 86 D CA 0.559 54.584 54.000 0.042 0.000 0.850 86 D CB -0.193 40.719 40.800 0.185 0.000 0.922 86 D HN 0.145 nan 8.370 nan 0.000 0.516 87 G N -0.329 108.455 108.800 -0.027 0.000 2.184 87 G HA2 -0.296 3.521 3.960 -0.238 0.000 0.264 87 G HA3 -0.296 3.521 3.960 -0.238 0.000 0.264 87 G C 0.220 175.136 174.900 0.027 0.000 0.975 87 G CA 0.148 45.239 45.100 -0.015 0.000 0.642 87 G HN 0.396 nan 8.290 nan 0.000 0.536 88 Q N 0.671 120.531 119.800 0.101 0.000 2.260 88 Q HA 0.424 4.621 4.340 -0.238 0.000 0.238 88 Q C 0.380 176.413 176.000 0.056 0.000 0.948 88 Q CA -0.237 55.598 55.803 0.054 0.000 0.895 88 Q CB 0.817 29.566 28.738 0.018 0.000 1.218 88 Q HN 0.643 nan 8.270 nan 0.000 0.470 89 E N 1.126 121.286 120.200 -0.067 0.000 2.338 89 E HA 0.222 4.430 4.350 -0.238 0.000 0.272 89 E C -1.001 175.478 176.600 -0.202 0.000 1.029 89 E CA 0.136 56.520 56.400 -0.027 0.000 0.872 89 E CB 0.560 30.243 29.700 -0.028 0.000 1.015 89 E HN 0.326 nan 8.360 nan 0.000 0.417 90 Y N 0.174 120.573 120.300 0.165 0.000 2.512 90 Y HA 0.084 4.491 4.550 -0.239 0.000 0.348 90 Y C 1.100 177.128 175.900 0.214 0.000 0.990 90 Y CA -0.566 57.676 58.100 0.237 0.000 1.033 90 Y CB 1.957 40.634 38.460 0.361 0.000 1.259 90 Y HN 0.517 nan 8.280 nan 0.000 0.461 91 S N 0.775 116.706 115.700 0.386 0.000 2.357 91 S HA 0.048 4.376 4.470 -0.238 0.000 0.221 91 S C 0.130 174.879 174.600 0.249 0.000 1.031 91 S CA 0.905 59.295 58.200 0.317 0.000 0.982 91 S CB -0.020 63.410 63.200 0.383 0.000 0.853 91 S HN 0.335 nan 8.310 nan 0.000 0.458 92 V N 1.791 121.854 119.914 0.248 0.000 2.577 92 V HA 0.427 4.404 4.120 -0.238 0.000 0.303 92 V C -1.172 175.011 176.094 0.149 0.000 1.042 92 V CA -0.819 61.476 62.300 -0.008 0.000 0.872 92 V CB 1.716 33.172 31.823 -0.611 0.000 0.998 92 V HN 0.576 nan 8.190 nan 0.000 0.423 93 W N 7.313 128.562 121.300 -0.085 0.000 2.411 93 W HA 0.717 5.236 4.660 -0.235 0.000 0.317 93 W C -1.806 174.529 176.519 -0.307 0.000 1.030 93 W CA -0.867 56.332 57.345 -0.244 0.000 1.239 93 W CB 1.590 30.843 29.460 -0.345 0.000 1.304 93 W HN 0.444 nan 8.180 nan 0.000 0.437 94 I N 6.132 126.394 120.570 -0.513 0.000 2.406 94 I HA 0.360 4.387 4.170 -0.238 0.000 0.290 94 I C 1.044 176.853 176.117 -0.514 0.000 0.999 94 I CA -0.504 60.565 61.300 -0.386 0.000 1.124 94 I CB 1.591 39.435 38.000 -0.260 0.000 1.289 94 I HN 0.467 nan 8.210 nan 0.000 0.441 95 G N 4.226 112.861 108.800 -0.276 0.000 2.489 95 G HA2 0.157 3.974 3.960 -0.238 0.000 0.271 95 G HA3 0.157 3.974 3.960 -0.238 0.000 0.271 95 G C -0.449 174.410 174.900 -0.068 0.000 1.427 95 G CA -0.389 44.658 45.100 -0.088 0.000 1.057 95 G HN 0.505 nan 8.290 nan 0.000 0.532 96 D N 0.252 120.670 120.400 0.030 0.000 2.304 96 D HA 0.174 4.671 4.640 -0.238 0.000 0.247 96 D C 0.385 176.703 176.300 0.030 0.000 1.089 96 D CA -0.025 53.991 54.000 0.026 0.000 0.910 96 D CB 0.621 41.463 40.800 0.070 0.000 1.199 96 D HN 0.351 nan 8.370 nan 0.000 0.426 97 N N -0.532 118.184 118.700 0.025 0.000 2.747 97 N HA -0.153 4.444 4.740 -0.238 0.000 0.249 97 N C -0.798 174.735 175.510 0.038 0.000 1.107 97 N CA 0.344 53.415 53.050 0.035 0.000 0.707 97 N CB -1.429 37.084 38.487 0.044 0.000 1.054 97 N HN 0.129 nan 8.380 nan 0.000 0.555 98 V N 0.289 120.212 119.914 0.015 0.000 2.539 98 V HA 0.439 4.416 4.120 -0.238 0.000 0.292 98 V C 0.687 176.783 176.094 0.003 0.000 1.045 98 V CA -0.515 61.792 62.300 0.011 0.000 0.945 98 V CB 1.998 33.804 31.823 -0.028 0.000 0.993 98 V HN 0.262 nan 8.190 nan 0.000 0.464 99 S N 4.900 120.602 115.700 0.003 0.000 2.498 99 S HA 0.539 4.866 4.470 -0.238 0.000 0.324 99 S C -0.617 173.887 174.600 -0.160 0.000 1.071 99 S CA -0.652 57.520 58.200 -0.047 0.000 1.113 99 S CB 0.102 63.322 63.200 0.032 0.000 0.976 99 S HN 0.461 nan 8.310 nan 0.000 0.462 100 I N 6.153 126.649 120.570 -0.123 0.000 2.310 100 I HA 0.216 4.244 4.170 -0.238 0.000 0.287 100 I C 1.236 177.279 176.117 -0.122 0.000 1.073 100 I CA -0.279 60.943 61.300 -0.130 0.000 1.216 100 I CB 0.038 37.988 38.000 -0.084 0.000 1.415 100 I HN 0.668 nan 8.210 nan 0.000 0.480 101 T N 2.889 117.351 114.554 -0.153 0.000 2.810 101 T HA 0.307 4.515 4.350 -0.238 0.000 0.277 101 T C 0.580 175.311 174.700 0.052 0.000 0.973 101 T CA -0.495 61.569 62.100 -0.060 0.000 0.949 101 T CB 0.626 69.520 68.868 0.044 0.000 1.075 101 T HN 0.409 nan 8.240 nan 0.000 0.537 102 H N 1.993 121.174 119.070 0.185 0.000 3.140 102 H HA -0.034 4.377 4.556 -0.242 0.000 0.316 102 H C 1.085 176.438 175.328 0.041 0.000 0.986 102 H CA 1.051 57.106 56.048 0.011 0.000 1.397 102 H CB 0.108 29.727 29.762 -0.237 0.000 1.377 102 H HN 0.685 nan 8.280 nan 0.000 0.585 103 M N -1.977 117.702 119.600 0.131 0.000 2.931 103 M HA -0.204 4.133 4.480 -0.238 0.000 0.190 103 M C 0.589 176.922 176.300 0.055 0.000 0.626 103 M CA 1.098 56.440 55.300 0.070 0.000 0.722 103 M CB -2.513 30.115 32.600 0.047 0.000 2.597 103 M HN 0.597 nan 8.290 nan 0.000 0.299 104 A N 1.254 124.110 122.820 0.060 0.000 2.483 104 A HA 0.509 4.686 4.320 -0.238 0.000 0.238 104 A C 0.188 177.785 177.584 0.022 0.000 1.070 104 A CA -0.008 52.048 52.037 0.033 0.000 0.770 104 A CB 0.313 19.316 19.000 0.004 0.000 1.008 104 A HN 0.531 nan 8.150 nan 0.000 0.497 105 L N 3.587 124.826 121.223 0.026 0.000 2.316 105 L HA 0.523 4.720 4.340 -0.238 0.000 0.280 105 L C -1.119 175.784 176.870 0.054 0.000 1.006 105 L CA -0.321 54.542 54.840 0.039 0.000 0.836 105 L CB 1.229 43.311 42.059 0.038 0.000 1.221 105 L HN 0.501 nan 8.230 nan 0.000 0.418 106 I N 5.230 125.819 120.570 0.032 0.000 2.354 106 I HA 0.344 4.372 4.170 -0.238 0.000 0.286 106 I C -0.432 175.701 176.117 0.026 0.000 1.007 106 I CA -0.335 60.978 61.300 0.021 0.000 1.167 106 I CB 0.691 38.655 38.000 -0.060 0.000 1.320 106 I HN 0.588 nan 8.210 nan 0.000 0.458 107 H N 4.854 123.967 119.070 0.073 0.000 2.646 107 H HA 0.472 4.885 4.556 -0.239 0.000 0.328 107 H C 0.139 175.611 175.328 0.240 0.000 0.998 107 H CA -0.295 55.823 56.048 0.116 0.000 1.225 107 H CB 2.095 31.867 29.762 0.018 0.000 1.457 107 H HN 0.763 nan 8.280 nan 0.000 0.505 108 G N 4.924 113.742 108.800 0.030 0.000 2.554 108 G HA2 0.115 3.933 3.960 -0.238 0.000 0.238 108 G HA3 0.115 3.933 3.960 -0.238 0.000 0.238 108 G C -2.542 172.592 174.900 0.391 0.000 1.259 108 G CA -0.920 44.275 45.100 0.157 0.000 0.843 108 G HN 0.428 nan 8.290 nan 0.000 0.582 109 P HA 0.420 nan 4.420 nan 0.000 0.276 109 P C -0.566 176.811 177.300 0.129 0.000 1.235 109 P CA -0.015 63.174 63.100 0.147 0.000 0.772 109 P CB 1.456 33.209 31.700 0.089 0.000 0.871 110 A N 3.636 126.542 122.820 0.143 0.000 2.540 110 A HA 0.566 4.743 4.320 -0.238 0.000 0.297 110 A C -2.155 175.554 177.584 0.208 0.000 1.056 110 A CA -0.537 51.587 52.037 0.145 0.000 0.700 110 A CB 1.262 20.329 19.000 0.111 0.000 1.280 110 A HN 0.463 nan 8.150 nan 0.000 0.398 111 Y N 3.355 123.710 120.300 0.092 0.000 2.361 111 Y HA 0.690 5.098 4.550 -0.236 0.000 0.337 111 Y C -1.173 174.803 175.900 0.126 0.000 0.965 111 Y CA -1.227 56.956 58.100 0.138 0.000 1.091 111 Y CB 1.284 39.778 38.460 0.057 0.000 1.182 111 Y HN 0.524 nan 8.280 nan 0.000 0.450 112 I N 6.263 126.774 120.570 -0.098 0.000 2.411 112 I HA 0.381 4.408 4.170 -0.238 0.000 0.284 112 I C 0.718 176.759 176.117 -0.127 0.000 1.012 112 I CA -0.527 60.759 61.300 -0.024 0.000 1.119 112 I CB 0.899 38.876 38.000 -0.038 0.000 1.261 112 I HN 0.837 nan 8.210 nan 0.000 0.448 113 G N 4.603 113.458 108.800 0.092 0.000 2.634 113 G HA2 0.205 4.022 3.960 -0.238 0.000 0.255 113 G HA3 0.205 4.022 3.960 -0.238 0.000 0.255 113 G C -0.232 174.737 174.900 0.115 0.000 1.205 113 G CA -0.381 44.824 45.100 0.174 0.000 0.884 113 G HN 0.534 nan 8.290 nan 0.000 0.549 114 D N -0.502 119.985 120.400 0.145 0.000 2.472 114 D HA 0.338 4.835 4.640 -0.238 0.000 0.237 114 D C 1.439 177.795 176.300 0.094 0.000 1.141 114 D CA 1.661 55.727 54.000 0.110 0.000 0.875 114 D CB 0.853 41.726 40.800 0.122 0.000 1.192 114 D HN 0.883 nan 8.370 nan 0.000 0.450 115 G N 1.238 110.085 108.800 0.078 0.000 2.184 115 G HA2 -0.313 3.505 3.960 -0.238 0.000 0.264 115 G HA3 -0.313 3.505 3.960 -0.238 0.000 0.264 115 G C 0.560 175.524 174.900 0.106 0.000 0.975 115 G CA 0.273 45.423 45.100 0.083 0.000 0.642 115 G HN 0.663 nan 8.290 nan 0.000 0.536 116 C N 0.069 119.430 119.300 0.102 0.000 2.676 116 C HA 0.548 4.865 4.460 -0.238 0.000 0.416 116 C C 0.612 175.701 174.990 0.165 0.000 1.299 116 C CA -0.147 58.947 59.018 0.127 0.000 2.048 116 C CB -0.198 27.596 27.740 0.091 0.000 2.713 116 C HN 0.448 nan 8.230 nan 0.000 0.624 117 F N 4.341 124.320 119.950 0.049 0.000 2.427 117 F HA 0.634 5.020 4.527 -0.235 0.000 0.346 117 F C -0.474 175.352 175.800 0.042 0.000 1.120 117 F CA -0.819 57.208 58.000 0.045 0.000 1.033 117 F CB 0.412 39.454 39.000 0.071 0.000 1.126 117 F HN 0.312 nan 8.300 nan 0.000 0.462 118 I N 6.462 126.714 120.570 -0.530 0.000 2.390 118 I HA 0.306 4.333 4.170 -0.238 0.000 0.283 118 I C 0.732 176.473 176.117 -0.627 0.000 1.016 118 I CA -0.402 60.674 61.300 -0.374 0.000 1.151 118 I CB 0.493 38.387 38.000 -0.177 0.000 1.293 118 I HN 0.712 nan 8.210 nan 0.000 0.458 119 G N 5.435 113.957 108.800 -0.464 0.000 2.621 119 G HA2 0.379 4.197 3.960 -0.238 0.000 0.271 119 G HA3 0.379 4.197 3.960 -0.238 0.000 0.271 119 G C -0.224 174.666 174.900 -0.017 0.000 1.236 119 G CA -0.583 44.319 45.100 -0.329 0.000 0.958 119 G HN 0.417 nan 8.290 nan 0.000 0.512 120 F N -0.385 119.637 119.950 0.119 0.000 2.578 120 F HA 0.182 4.569 4.527 -0.233 0.000 0.376 120 F C 1.666 177.555 175.800 0.148 0.000 1.085 120 F CA 0.110 58.197 58.000 0.145 0.000 1.260 120 F CB 0.483 39.620 39.000 0.228 0.000 1.095 120 F HN 0.576 nan 8.300 nan 0.000 0.573 121 R N 1.023 121.681 120.500 0.262 0.000 3.878 121 R HA -0.183 4.015 4.340 -0.238 0.000 0.330 121 R C -0.861 175.466 176.300 0.044 0.000 1.186 121 R CA 0.365 56.515 56.100 0.083 0.000 0.885 121 R CB -1.414 28.845 30.300 -0.069 0.000 1.377 121 R HN 0.612 nan 8.270 nan 0.000 0.523 122 S N -0.488 115.256 115.700 0.074 0.000 2.617 122 S HA 0.507 4.834 4.470 -0.238 0.000 0.283 122 S C -0.065 174.556 174.600 0.034 0.000 1.189 122 S CA -0.397 57.832 58.200 0.049 0.000 1.036 122 S CB 2.126 65.352 63.200 0.044 0.000 1.014 122 S HN 0.202 nan 8.310 nan 0.000 0.522 123 T N 1.986 116.565 114.554 0.042 0.000 2.841 123 T HA 0.551 4.758 4.350 -0.238 0.000 0.283 123 T C -0.921 173.830 174.700 0.086 0.000 1.000 123 T CA -0.473 61.663 62.100 0.061 0.000 0.977 123 T CB 1.235 70.139 68.868 0.060 0.000 0.979 123 T HN 0.322 nan 8.240 nan 0.000 0.446 124 V N 4.521 124.501 119.914 0.110 0.000 2.407 124 V HA 0.668 4.646 4.120 -0.238 0.000 0.291 124 V C -1.163 175.077 176.094 0.244 0.000 1.018 124 V CA -0.825 61.556 62.300 0.135 0.000 0.842 124 V CB 1.137 33.014 31.823 0.090 0.000 0.996 124 V HN 0.826 nan 8.190 nan 0.000 0.426 125 F N 5.176 125.164 119.950 0.062 0.000 2.573 125 F HA 0.585 4.971 4.527 -0.235 0.000 0.316 125 F C 0.145 175.987 175.800 0.070 0.000 1.148 125 F CA -1.171 56.879 58.000 0.084 0.000 0.940 125 F CB 1.541 40.577 39.000 0.060 0.000 1.214 125 F HN 0.604 nan 8.300 nan 0.000 0.448 126 N N 3.369 121.841 118.700 -0.381 0.000 2.714 126 N HA -0.087 4.511 4.740 -0.238 0.000 0.253 126 N C -1.674 173.715 175.510 -0.203 0.000 1.024 126 N CA 1.170 53.942 53.050 -0.464 0.000 0.726 126 N CB -0.959 36.984 38.487 -0.907 0.000 0.908 126 N HN 1.161 nan 8.380 nan 0.000 0.542 127 A N 0.434 123.221 122.820 -0.056 0.000 2.612 127 A HA 0.763 4.940 4.320 -0.238 0.000 0.293 127 A C -0.820 176.801 177.584 0.061 0.000 1.075 127 A CA -0.734 51.301 52.037 -0.003 0.000 0.680 127 A CB 1.533 20.542 19.000 0.014 0.000 1.279 127 A HN 0.353 nan 8.150 nan 0.000 0.411 128 R N 1.005 121.541 120.500 0.061 0.000 2.480 128 R HA 0.656 4.854 4.340 -0.238 0.000 0.306 128 R C -1.955 174.415 176.300 0.117 0.000 0.958 128 R CA -0.339 55.830 56.100 0.115 0.000 0.861 128 R CB 1.667 31.975 30.300 0.013 0.000 1.171 128 R HN 0.525 nan 8.270 nan 0.000 0.445 129 V N 3.988 124.015 119.914 0.189 0.000 2.378 129 V HA 0.408 4.386 4.120 -0.238 0.000 0.288 129 V C 0.835 177.048 176.094 0.198 0.000 1.016 129 V CA -0.756 61.632 62.300 0.148 0.000 0.840 129 V CB 1.397 33.290 31.823 0.117 0.000 0.994 129 V HN 0.960 nan 8.190 nan 0.000 0.431 130 G N 3.284 112.168 108.800 0.140 0.000 2.636 130 G HA2 0.470 4.287 3.960 -0.238 0.000 0.246 130 G HA3 0.470 4.287 3.960 -0.238 0.000 0.246 130 G C 0.454 175.445 174.900 0.153 0.000 1.216 130 G CA 0.142 45.327 45.100 0.143 0.000 0.854 130 G HN 1.170 nan 8.290 nan 0.000 0.572 131 A N -0.517 122.398 122.820 0.159 0.000 2.561 131 A HA 0.497 4.675 4.320 -0.238 0.000 0.234 131 A C 1.713 179.360 177.584 0.106 0.000 1.055 131 A CA 1.304 53.423 52.037 0.137 0.000 0.756 131 A CB -0.411 18.665 19.000 0.126 0.000 0.986 131 A HN 2.661 nan 8.150 nan 0.000 0.505 132 G N 0.468 109.330 108.800 0.104 0.000 2.148 132 G HA2 -0.250 3.568 3.960 -0.238 0.000 0.254 132 G HA3 -0.250 3.568 3.960 -0.238 0.000 0.254 132 G C 0.408 175.372 174.900 0.107 0.000 0.981 132 G CA 0.214 45.371 45.100 0.094 0.000 0.670 132 G HN 1.115 nan 8.290 nan 0.000 0.528 133 C N -0.137 119.234 119.300 0.118 0.000 2.652 133 C HA 0.534 4.852 4.460 -0.238 0.000 0.412 133 C C 1.090 176.186 174.990 0.176 0.000 1.294 133 C CA -0.306 58.790 59.018 0.131 0.000 2.127 133 C CB 1.190 28.996 27.740 0.110 0.000 2.691 133 C HN 0.416 nan 8.230 nan 0.000 0.615 134 V N 4.087 124.125 119.914 0.207 0.000 2.304 134 V HA 0.274 4.252 4.120 -0.238 0.000 0.278 134 V C -0.156 176.050 176.094 0.187 0.000 1.018 134 V CA -0.222 62.252 62.300 0.290 0.000 0.814 134 V CB 1.099 33.120 31.823 0.329 0.000 1.021 134 V HN 0.700 nan 8.190 nan 0.000 0.440 135 V N 6.195 126.231 119.914 0.204 0.000 2.370 135 V HA 0.414 4.392 4.120 -0.238 0.000 0.279 135 V C 0.565 176.739 176.094 0.135 0.000 1.029 135 V CA -0.364 61.973 62.300 0.062 0.000 0.870 135 V CB 1.403 33.247 31.823 0.036 0.000 0.984 135 V HN 0.688 nan 8.190 nan 0.000 0.451 136 M N 3.590 123.187 119.600 -0.005 0.000 2.219 136 M HA 0.489 4.827 4.480 -0.238 0.000 0.203 136 M C -0.040 176.308 176.300 0.081 0.000 1.009 136 M CA -0.308 55.032 55.300 0.067 0.000 1.681 136 M CB 0.072 32.602 32.600 -0.116 0.000 1.077 136 M HN 0.403 nan 8.290 nan 0.000 0.827 137 M N -0.178 119.471 119.600 0.082 0.000 2.367 137 M HA 0.268 4.606 4.480 -0.238 0.000 0.339 137 M C 0.027 176.475 176.300 0.246 0.000 1.177 137 M CA 0.364 55.771 55.300 0.179 0.000 1.068 137 M CB 0.138 32.836 32.600 0.164 0.000 1.602 137 M HN 0.498 nan 8.290 nan 0.000 0.457 138 H N -0.991 118.129 119.070 0.084 0.000 2.791 138 H HA -0.106 4.308 4.556 -0.237 0.000 0.302 138 H C -1.000 174.349 175.328 0.035 0.000 1.198 138 H CA -0.272 55.815 56.048 0.064 0.000 1.145 138 H CB -1.431 28.369 29.762 0.063 0.000 1.385 138 H HN 0.378 nan 8.280 nan 0.000 0.409 139 V N 1.472 121.457 119.914 0.118 0.000 2.532 139 V HA 0.325 4.302 4.120 -0.238 0.000 0.295 139 V C 0.306 176.430 176.094 0.050 0.000 1.041 139 V CA -0.698 61.639 62.300 0.061 0.000 0.926 139 V CB 1.986 33.826 31.823 0.027 0.000 0.992 139 V HN 0.169 nan 8.190 nan 0.000 0.457 140 L N 6.091 127.341 121.223 0.044 0.000 2.313 140 L HA 0.661 4.858 4.340 -0.238 0.000 0.283 140 L C -0.722 176.178 176.870 0.049 0.000 1.013 140 L CA 0.187 55.057 54.840 0.051 0.000 0.816 140 L CB 1.207 43.297 42.059 0.051 0.000 1.236 140 L HN 0.544 nan 8.230 nan 0.000 0.419 141 I N 5.155 125.763 120.570 0.062 0.000 2.410 141 I HA 0.482 4.510 4.170 -0.238 0.000 0.286 141 I C -0.723 175.438 176.117 0.075 0.000 1.009 141 I CA -0.278 61.055 61.300 0.055 0.000 1.111 141 I CB 1.619 39.648 38.000 0.049 0.000 1.262 141 I HN 0.644 nan 8.210 nan 0.000 0.443 142 Q N 5.473 125.303 119.800 0.051 0.000 2.284 142 Q HA 0.276 4.474 4.340 -0.238 0.000 0.269 142 Q C -1.226 174.755 176.000 -0.032 0.000 1.026 142 Q CA -0.486 55.335 55.803 0.030 0.000 0.831 142 Q CB 1.632 30.434 28.738 0.107 0.000 1.322 142 Q HN 0.604 nan 8.270 nan 0.000 0.419 143 D N 0.446 120.781 120.400 -0.109 0.000 2.907 143 D HA -0.151 4.346 4.640 -0.238 0.000 0.226 143 D C -0.653 175.613 176.300 -0.057 0.000 1.141 143 D CA 1.409 55.346 54.000 -0.106 0.000 0.779 143 D CB -1.713 39.039 40.800 -0.080 0.000 1.095 143 D HN 0.440 nan 8.370 nan 0.000 0.430 144 V N -4.129 115.761 119.914 -0.041 0.000 3.181 144 V HA 0.717 4.694 4.120 -0.238 0.000 0.308 144 V C -0.590 175.496 176.094 -0.013 0.000 1.214 144 V CA -1.017 61.271 62.300 -0.021 0.000 1.053 144 V CB 2.894 34.713 31.823 -0.006 0.000 1.069 144 V HN -0.058 nan 8.190 nan 0.000 0.441 145 E N 1.885 122.078 120.200 -0.011 0.000 2.145 145 E HA 0.569 4.776 4.350 -0.238 0.000 0.270 145 E C -1.174 175.430 176.600 0.007 0.000 0.906 145 E CA -0.515 55.882 56.400 -0.005 0.000 0.761 145 E CB 2.540 32.226 29.700 -0.024 0.000 1.116 145 E HN 0.632 nan 8.360 nan 0.000 0.408 146 I N 4.909 125.493 120.570 0.023 0.000 2.325 146 I HA 0.212 4.239 4.170 -0.238 0.000 0.291 146 I C -2.137 174.000 176.117 0.033 0.000 1.019 146 I CA -2.215 59.103 61.300 0.030 0.000 1.302 146 I CB 0.845 38.870 38.000 0.041 0.000 1.401 146 I HN 0.150 nan 8.210 nan 0.000 0.485 147 P HA 0.123 nan 4.420 nan 0.000 0.271 147 P C -2.489 174.837 177.300 0.043 0.000 1.233 147 P CA -1.020 62.095 63.100 0.025 0.000 0.789 147 P CB -0.288 31.423 31.700 0.019 0.000 0.951 148 P HA 0.049 nan 4.420 nan 0.000 0.267 148 P C 0.735 178.069 177.300 0.056 0.000 1.200 148 P CA 1.163 64.297 63.100 0.057 0.000 0.772 148 P CB 0.003 31.732 31.700 0.049 0.000 0.855 149 G N 0.276 109.117 108.800 0.068 0.000 2.176 149 G HA2 -0.202 3.615 3.960 -0.238 0.000 0.252 149 G HA3 -0.202 3.615 3.960 -0.238 0.000 0.252 149 G C -0.051 174.895 174.900 0.076 0.000 1.024 149 G CA -0.153 44.986 45.100 0.066 0.000 0.755 149 G HN 0.460 nan 8.290 nan 0.000 0.507 150 K N -0.773 119.681 120.400 0.089 0.000 2.118 150 K HA 0.594 4.772 4.320 -0.238 0.000 0.254 150 K C -0.698 175.997 176.600 0.158 0.000 0.961 150 K CA -1.065 55.286 56.287 0.106 0.000 0.876 150 K CB 1.724 34.269 32.500 0.075 0.000 1.077 150 K HN 0.219 nan 8.250 nan 0.000 0.440 151 Y N 0.597 120.912 120.300 0.026 0.000 2.341 151 Y HA 0.354 4.762 4.550 -0.237 0.000 0.337 151 Y C -0.870 175.045 175.900 0.025 0.000 1.014 151 Y CA -0.855 57.261 58.100 0.025 0.000 1.111 151 Y CB 1.229 39.689 38.460 0.001 0.000 1.194 151 Y HN 0.178 nan 8.280 nan 0.000 0.462 152 V N 8.960 128.570 119.914 -0.507 0.000 2.326 152 V HA 0.370 4.347 4.120 -0.238 0.000 0.281 152 V C -2.322 173.379 176.094 -0.655 0.000 1.015 152 V CA -2.126 59.933 62.300 -0.403 0.000 0.823 152 V CB 1.039 32.760 31.823 -0.171 0.000 1.009 152 V HN 0.718 nan 8.190 nan 0.000 0.436 153 P HA 0.138 nan 4.420 nan 0.000 0.269 153 P C 0.153 177.343 177.300 -0.184 0.000 1.215 153 P CA 0.116 63.000 63.100 -0.360 0.000 0.780 153 P CB 0.443 32.093 31.700 -0.083 0.000 0.898 154 S N 1.044 116.671 115.700 -0.121 0.000 2.552 154 S HA 0.306 4.633 4.470 -0.238 0.000 0.289 154 S C 1.568 176.158 174.600 -0.016 0.000 1.304 154 S CA 1.168 59.337 58.200 -0.051 0.000 1.063 154 S CB -0.641 62.528 63.200 -0.052 0.000 0.848 154 S HN 0.916 nan 8.310 nan 0.000 0.499 155 G N 2.122 110.943 108.800 0.035 0.000 2.199 155 G HA2 -0.220 3.598 3.960 -0.238 0.000 0.254 155 G HA3 -0.220 3.598 3.960 -0.238 0.000 0.254 155 G C 0.160 175.083 174.900 0.038 0.000 0.982 155 G CA -0.111 45.024 45.100 0.058 0.000 0.632 155 G HN 0.525 nan 8.290 nan 0.000 0.529 156 M N 0.771 120.379 119.600 0.012 0.000 2.239 156 M HA 0.398 4.735 4.480 -0.238 0.000 0.348 156 M C 0.401 176.712 176.300 0.019 0.000 1.239 156 M CA 0.193 55.497 55.300 0.006 0.000 1.114 156 M CB 1.180 33.768 32.600 -0.019 0.000 1.641 156 M HN -0.015 nan 8.290 nan 0.000 0.453 157 V N 5.694 125.620 119.914 0.021 0.000 2.304 157 V HA 0.328 4.305 4.120 -0.238 0.000 0.278 157 V C -0.042 176.065 176.094 0.021 0.000 1.018 157 V CA -0.581 61.735 62.300 0.026 0.000 0.814 157 V CB 1.086 32.926 31.823 0.029 0.000 1.021 157 V HN 0.541 nan 8.190 nan 0.000 0.440 158 I N 5.366 125.949 120.570 0.022 0.000 2.330 158 I HA 0.337 4.365 4.170 -0.238 0.000 0.286 158 I C 1.116 177.246 176.117 0.021 0.000 1.025 158 I CA 0.073 61.384 61.300 0.018 0.000 1.197 158 I CB 1.044 39.052 38.000 0.014 0.000 1.358 158 I HN 0.709 nan 8.210 nan 0.000 0.467 159 T N 0.032 114.596 114.554 0.018 0.000 3.058 159 T HA 0.156 4.363 4.350 -0.238 0.000 0.278 159 T C 0.563 175.266 174.700 0.006 0.000 0.974 159 T CA -0.102 62.008 62.100 0.016 0.000 0.893 159 T CB 0.208 69.090 68.868 0.023 0.000 1.138 159 T HN 0.540 nan 8.240 nan 0.000 0.529 160 T N -1.143 113.414 114.554 0.005 0.000 2.906 160 T HA 0.520 4.728 4.350 -0.238 0.000 0.295 160 T C 0.628 175.328 174.700 -0.001 0.000 1.061 160 T CA -0.620 61.480 62.100 0.000 0.000 1.000 160 T CB 2.479 71.349 68.868 0.002 0.000 1.103 160 T HN -0.136 nan 8.240 nan 0.000 0.486 161 Q N 0.722 120.520 119.800 -0.004 0.000 2.170 161 Q HA -0.087 4.110 4.340 -0.238 0.000 0.203 161 Q C 2.091 178.090 176.000 -0.001 0.000 0.976 161 Q CA 1.859 57.660 55.803 -0.005 0.000 0.858 161 Q CB -0.514 28.219 28.738 -0.009 0.000 0.907 161 Q HN 0.817 nan 8.270 nan 0.000 0.433 162 Q N -0.213 119.587 119.800 0.000 0.000 2.096 162 Q HA -0.202 3.995 4.340 -0.238 0.000 0.204 162 Q C 2.088 178.091 176.000 0.005 0.000 0.982 162 Q CA 2.021 57.825 55.803 0.002 0.000 0.850 162 Q CB -0.125 28.614 28.738 0.002 0.000 0.901 162 Q HN 0.514 nan 8.270 nan 0.000 0.422 163 Q N -0.460 119.343 119.800 0.006 0.000 2.046 163 Q HA -0.093 4.105 4.340 -0.238 0.000 0.200 163 Q C 2.170 178.176 176.000 0.009 0.000 0.975 163 Q CA 1.229 57.037 55.803 0.008 0.000 0.836 163 Q CB -0.271 28.472 28.738 0.008 0.000 0.896 163 Q HN 0.457 nan 8.270 nan 0.000 0.428 164 A N 1.434 124.258 122.820 0.008 0.000 1.940 164 A HA -0.212 3.966 4.320 -0.238 0.000 0.219 164 A C 1.439 179.030 177.584 0.012 0.000 1.176 164 A CA 1.792 53.835 52.037 0.010 0.000 0.631 164 A CB -0.373 18.632 19.000 0.008 0.000 0.814 164 A HN 0.237 nan 8.150 nan 0.000 0.446 165 D N -0.885 119.520 120.400 0.009 0.000 2.371 165 D HA -0.021 4.477 4.640 -0.238 0.000 0.221 165 D C 1.650 177.958 176.300 0.012 0.000 0.986 165 D CA 0.425 54.430 54.000 0.009 0.000 0.899 165 D CB -0.085 40.718 40.800 0.005 0.000 0.902 165 D HN 0.295 nan 8.370 nan 0.000 0.530 166 R N -0.068 120.440 120.500 0.014 0.000 2.334 166 R HA 0.198 4.395 4.340 -0.238 0.000 0.216 166 R C 0.628 176.943 176.300 0.025 0.000 0.905 166 R CA -0.200 55.910 56.100 0.017 0.000 1.064 166 R CB 0.326 30.635 30.300 0.015 0.000 1.046 166 R HN 0.206 nan 8.270 nan 0.000 0.508 167 L N 3.735 124.975 121.223 0.028 0.000 2.456 167 L HA 0.099 4.296 4.340 -0.238 0.000 0.272 167 L C -1.667 175.238 176.870 0.057 0.000 1.189 167 L CA -1.375 53.490 54.840 0.042 0.000 0.846 167 L CB 0.087 42.170 42.059 0.039 0.000 1.111 167 L HN -0.139 nan 8.230 nan 0.000 0.475 168 P HA 0.105 nan 4.420 nan 0.000 0.274 168 P C -1.123 176.235 177.300 0.096 0.000 1.237 168 P CA -0.593 62.558 63.100 0.085 0.000 0.793 168 P CB 0.557 32.322 31.700 0.109 0.000 0.977 169 N N -0.094 118.640 118.700 0.057 0.000 2.525 169 N HA 0.107 4.704 4.740 -0.238 0.000 0.271 169 N C -0.144 175.390 175.510 0.040 0.000 1.194 169 N CA -0.324 52.755 53.050 0.049 0.000 0.964 169 N CB 0.353 38.852 38.487 0.020 0.000 1.126 169 N HN 0.144 nan 8.380 nan 0.000 0.452 170 V N 2.259 122.206 119.914 0.056 0.000 2.617 170 V HA -0.066 3.912 4.120 -0.238 0.000 0.304 170 V C 0.836 176.895 176.094 -0.060 0.000 1.040 170 V CA 0.446 62.756 62.300 0.016 0.000 1.149 170 V CB 0.133 31.989 31.823 0.054 0.000 0.914 170 V HN 0.513 nan 8.190 nan 0.000 0.487 171 E N 2.935 123.052 120.200 -0.139 0.000 2.243 171 E HA 0.255 4.463 4.350 -0.238 0.000 0.260 171 E C 0.814 177.327 176.600 -0.145 0.000 0.985 171 E CA -0.756 55.563 56.400 -0.136 0.000 0.858 171 E CB 1.318 30.918 29.700 -0.166 0.000 1.210 171 E HN 0.653 nan 8.360 nan 0.000 0.411 172 E N 0.894 121.011 120.200 -0.139 0.000 2.097 172 E HA -0.196 4.011 4.350 -0.238 0.000 0.196 172 E C 1.624 178.086 176.600 -0.230 0.000 1.000 172 E CA 2.160 58.429 56.400 -0.218 0.000 0.804 172 E CB -0.109 29.493 29.700 -0.163 0.000 0.740 172 E HN 0.453 nan 8.360 nan 0.000 0.454 173 S N -0.131 115.520 115.700 -0.082 0.000 2.423 173 S HA -0.140 4.187 4.470 -0.238 0.000 0.231 173 S C 1.456 176.048 174.600 -0.014 0.000 1.014 173 S CA 1.167 59.377 58.200 0.017 0.000 0.965 173 S CB -0.252 62.934 63.200 -0.024 0.000 0.785 173 S HN 0.229 nan 8.310 nan 0.000 0.495 174 D N 1.951 122.276 120.400 -0.125 0.000 2.123 174 D HA 0.078 4.576 4.640 -0.238 0.000 0.200 174 D C 1.991 178.300 176.300 0.016 0.000 0.976 174 D CA 0.969 54.915 54.000 -0.089 0.000 0.831 174 D CB -0.355 40.316 40.800 -0.214 0.000 0.974 174 D HN 0.438 nan 8.370 nan 0.000 0.469 175 I N 0.617 121.150 120.570 -0.060 0.000 2.179 175 I HA -0.277 3.751 4.170 -0.238 0.000 0.242 175 I C 2.277 178.371 176.117 -0.038 0.000 1.088 175 I CA 1.257 62.511 61.300 -0.076 0.000 1.357 175 I CB -0.393 37.511 38.000 -0.160 0.000 1.051 175 I HN 0.083 nan 8.210 nan 0.000 0.409 176 H N -0.421 118.647 119.070 -0.002 0.000 2.352 176 H HA -0.244 4.169 4.556 -0.238 0.000 0.299 176 H C 2.093 177.425 175.328 0.005 0.000 1.097 176 H CA 1.932 57.977 56.048 -0.005 0.000 1.311 176 H CB -0.124 29.630 29.762 -0.013 0.000 1.377 176 H HN 0.280 nan 8.280 nan 0.000 0.504 177 F N 1.341 121.298 119.950 0.011 0.000 2.069 177 F HA -0.245 4.139 4.527 -0.238 0.000 0.298 177 F C 2.489 178.183 175.800 -0.177 0.000 1.113 177 F CA 1.288 59.248 58.000 -0.065 0.000 1.214 177 F CB -0.544 38.394 39.000 -0.103 0.000 0.978 177 F HN 0.116 nan 8.300 nan 0.000 0.474 178 A N 0.166 122.820 122.820 -0.275 0.000 1.883 178 A HA -0.225 3.953 4.320 -0.238 0.000 0.217 178 A C 2.177 179.551 177.584 -0.350 0.000 1.186 178 A CA 1.733 53.372 52.037 -0.663 0.000 0.624 178 A CB -0.936 17.787 19.000 -0.463 0.000 0.822 178 A HN 0.549 nan 8.150 nan 0.000 0.444 179 Q N -0.985 118.733 119.800 -0.137 0.000 2.135 179 Q HA -0.216 3.982 4.340 -0.238 0.000 0.204 179 Q C 2.033 177.998 176.000 -0.058 0.000 0.981 179 Q CA 1.744 57.518 55.803 -0.048 0.000 0.856 179 Q CB -0.548 28.206 28.738 0.026 0.000 0.902 179 Q HN 0.938 nan 8.270 nan 0.000 0.425 180 H N 0.044 119.001 119.070 -0.189 0.000 2.357 180 H HA -0.062 4.352 4.556 -0.236 0.000 0.301 180 H C 1.966 177.160 175.328 -0.225 0.000 1.082 180 H CA 1.328 57.261 56.048 -0.191 0.000 1.342 180 H CB 0.444 30.082 29.762 -0.206 0.000 1.389 180 H HN 0.017 nan 8.280 nan 0.000 0.511 181 V N 1.602 121.270 119.914 -0.411 0.000 2.307 181 V HA -0.170 3.808 4.120 -0.238 0.000 0.245 181 V C 1.787 177.800 176.094 -0.136 0.000 1.045 181 V CA 1.422 63.524 62.300 -0.330 0.000 1.024 181 V CB -0.343 31.267 31.823 -0.355 0.000 0.651 181 V HN 0.353 nan 8.190 nan 0.000 0.449 182 V N 0.000 119.869 119.914 -0.076 0.000 2.409 182 V HA 0.000 3.977 4.120 -0.238 0.000 0.244 182 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 182 V CB 0.000 31.876 31.823 0.088 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556