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 1vh9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRHLTL DELNATSDNT MVAHLGIVYT RLGDDVLEAE MPVDTRTHQP DATA SEQUENCE FGLLHGGASA ALAETLGSMA GFMMTRDGQC VVGTELNATH HRPVSEGKVR DATA SEQUENCE GVCQPLHLGR QNQSWEIVVF DEQGRRCCTC RLGTAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.548 174.600 -0.087 0.000 1.055 0 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 0 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 1 L N 3.982 125.171 121.223 -0.057 0.000 2.410 1 L HA 0.545 4.884 4.340 -0.001 0.000 0.273 1 L C 1.032 177.815 176.870 -0.145 0.000 1.152 1 L CA 0.126 54.922 54.840 -0.074 0.000 0.855 1 L CB 0.413 42.512 42.059 0.067 0.000 1.129 1 L HN 0.876 nan 8.230 nan 0.000 0.463 2 I N 0.178 120.531 120.570 -0.362 0.000 4.139 2 I HA 0.222 4.391 4.170 -0.001 0.000 0.320 2 I C 0.121 176.117 176.117 -0.201 0.000 1.290 2 I CA -0.599 60.502 61.300 -0.333 0.000 1.253 2 I CB -0.226 37.486 38.000 -0.480 0.000 1.122 2 I HN 0.439 nan 8.210 nan 0.000 0.421 3 W N 3.379 124.672 121.300 -0.011 0.000 2.257 3 W HA 0.130 4.789 4.660 -0.002 0.000 0.337 3 W C 1.291 177.643 176.519 -0.279 0.000 1.321 3 W CA -0.823 56.447 57.345 -0.126 0.000 1.267 3 W CB 0.410 29.777 29.460 -0.155 0.000 1.187 3 W HN -0.068 nan 8.180 nan 0.000 0.565 4 K N 2.225 122.620 120.400 -0.008 0.000 2.202 4 K HA 0.117 4.436 4.320 -0.001 0.000 0.201 4 K C 0.495 176.915 176.600 -0.300 0.000 1.051 4 K CA 0.717 56.922 56.287 -0.137 0.000 0.977 4 K CB 0.084 32.542 32.500 -0.069 0.000 0.792 4 K HN 0.432 nan 8.250 nan 0.000 0.469 5 R N 1.108 121.424 120.500 -0.307 0.000 2.294 5 R HA 0.235 4.575 4.340 -0.001 0.000 0.319 5 R C -0.749 175.333 176.300 -0.364 0.000 0.984 5 R CA -0.332 55.584 56.100 -0.307 0.000 0.861 5 R CB 0.802 30.900 30.300 -0.336 0.000 1.104 5 R HN 0.117 nan 8.270 nan 0.000 0.451 6 H N 3.146 122.199 119.070 -0.029 0.000 2.685 6 H HA 0.300 4.855 4.556 -0.001 0.000 0.286 6 H C -0.317 174.978 175.328 -0.054 0.000 1.102 6 H CA -0.245 55.790 56.048 -0.022 0.000 1.254 6 H CB 0.581 30.354 29.762 0.019 0.000 1.397 6 H HN 0.195 nan 8.280 nan 0.000 0.473 7 L N 1.516 122.723 121.223 -0.025 0.000 2.286 7 L HA 0.574 4.914 4.340 -0.001 0.000 0.265 7 L C 0.517 177.351 176.870 -0.060 0.000 1.012 7 L CA -1.118 53.692 54.840 -0.050 0.000 0.818 7 L CB 2.082 44.081 42.059 -0.101 0.000 1.337 7 L HN 0.529 nan 8.230 nan 0.000 0.438 8 T N -2.715 111.808 114.554 -0.052 0.000 2.952 8 T HA 0.458 4.807 4.350 -0.001 0.000 0.286 8 T C 1.088 175.748 174.700 -0.067 0.000 1.024 8 T CA -0.836 61.238 62.100 -0.042 0.000 1.029 8 T CB 1.216 70.075 68.868 -0.015 0.000 1.094 8 T HN 0.464 nan 8.240 nan 0.000 0.515 9 L N 0.261 121.458 121.223 -0.043 0.000 2.042 9 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 9 L C 2.284 179.153 176.870 -0.001 0.000 1.076 9 L CA 1.621 56.445 54.840 -0.026 0.000 0.749 9 L CB -0.703 41.367 42.059 0.018 0.000 0.893 9 L HN 0.720 nan 8.230 nan 0.000 0.432 10 D N -0.090 120.312 120.400 0.002 0.000 2.123 10 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 10 D C 2.150 178.451 176.300 0.001 0.000 0.992 10 D CA 1.174 55.180 54.000 0.010 0.000 0.833 10 D CB 0.008 40.811 40.800 0.006 0.000 0.954 10 D HN 0.390 nan 8.370 nan 0.000 0.455 11 E N -0.013 120.175 120.200 -0.021 0.000 2.107 11 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 11 E C 2.271 178.838 176.600 -0.054 0.000 0.982 11 E CA 0.378 56.760 56.400 -0.030 0.000 0.809 11 E CB -0.060 29.620 29.700 -0.034 0.000 0.756 11 E HN 0.292 nan 8.360 nan 0.000 0.459 12 L N 1.432 122.589 121.223 -0.110 0.000 2.012 12 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 12 L C 2.176 179.035 176.870 -0.018 0.000 1.073 12 L CA 0.940 55.636 54.840 -0.240 0.000 0.748 12 L CB -0.538 41.205 42.059 -0.527 0.000 0.891 12 L HN 0.164 nan 8.230 nan 0.000 0.431 13 N N 0.217 119.003 118.700 0.144 0.000 2.309 13 N HA -0.123 4.616 4.740 -0.001 0.000 0.182 13 N C 1.777 177.349 175.510 0.104 0.000 1.018 13 N CA 1.325 54.511 53.050 0.226 0.000 0.876 13 N CB -0.081 38.496 38.487 0.150 0.000 0.972 13 N HN 0.313 nan 8.380 nan 0.000 0.434 14 A N 0.680 123.529 122.820 0.048 0.000 2.121 14 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 14 A C 2.257 179.848 177.584 0.011 0.000 1.154 14 A CA 1.706 53.755 52.037 0.020 0.000 0.679 14 A CB -0.672 18.330 19.000 0.004 0.000 0.795 14 A HN 0.471 nan 8.150 nan 0.000 0.458 15 T N -3.473 111.090 114.554 0.015 0.000 3.043 15 T HA -0.015 4.334 4.350 -0.001 0.000 0.263 15 T C 1.782 176.487 174.700 0.009 0.000 1.094 15 T CA 1.308 63.402 62.100 -0.011 0.000 1.127 15 T CB -0.289 68.546 68.868 -0.054 0.000 0.905 15 T HN 0.275 nan 8.240 nan 0.000 0.490 16 S N 1.517 117.247 115.700 0.050 0.000 2.453 16 S HA 0.032 4.501 4.470 -0.001 0.000 0.231 16 S C 0.301 174.902 174.600 0.003 0.000 1.005 16 S CA 0.176 58.392 58.200 0.028 0.000 0.949 16 S CB -0.510 62.702 63.200 0.020 0.000 0.774 16 S HN 0.567 nan 8.310 nan 0.000 0.510 17 D N 3.303 123.705 120.400 0.003 0.000 2.586 17 D HA 0.047 4.686 4.640 -0.001 0.000 0.234 17 D C 0.433 176.725 176.300 -0.012 0.000 1.132 17 D CA 0.584 54.582 54.000 -0.004 0.000 0.860 17 D CB -0.139 40.658 40.800 -0.004 0.000 1.159 17 D HN 0.056 nan 8.370 nan 0.000 0.490 18 N N 0.538 119.231 118.700 -0.012 0.000 2.776 18 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 18 N C -0.176 175.313 175.510 -0.035 0.000 1.111 18 N CA 1.305 54.341 53.050 -0.024 0.000 0.711 18 N CB -1.364 37.106 38.487 -0.027 0.000 1.065 18 N HN 0.653 nan 8.380 nan 0.000 0.556 19 T N -4.293 110.246 114.554 -0.026 0.000 2.773 19 T HA 0.551 4.900 4.350 -0.001 0.000 0.278 19 T C 1.210 175.901 174.700 -0.015 0.000 1.011 19 T CA -0.507 61.574 62.100 -0.032 0.000 1.014 19 T CB 1.763 70.614 68.868 -0.028 0.000 1.293 19 T HN 0.005 nan 8.240 nan 0.000 0.554 20 M N 0.688 120.279 119.600 -0.015 0.000 2.296 20 M HA -0.016 4.463 4.480 -0.001 0.000 0.265 20 M C 1.677 177.995 176.300 0.031 0.000 1.064 20 M CA 1.455 56.769 55.300 0.023 0.000 1.109 20 M CB -0.465 32.136 32.600 0.001 0.000 1.396 20 M HN 0.582 nan 8.290 nan 0.000 0.430 21 V N 0.994 120.902 119.914 -0.010 0.000 2.287 21 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 21 V C 2.676 178.743 176.094 -0.045 0.000 1.053 21 V CA 2.106 64.377 62.300 -0.048 0.000 1.027 21 V CB -1.546 30.237 31.823 -0.067 0.000 0.646 21 V HN 0.658 nan 8.190 nan 0.000 0.447 22 A N -0.895 121.917 122.820 -0.013 0.000 1.968 22 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 22 A C 2.093 179.693 177.584 0.027 0.000 1.169 22 A CA 1.784 53.818 52.037 -0.006 0.000 0.638 22 A CB -0.817 18.188 19.000 0.007 0.000 0.812 22 A HN 0.689 nan 8.150 nan 0.000 0.446 23 H N -0.218 118.819 119.070 -0.056 0.000 2.456 23 H HA 0.059 4.614 4.556 -0.002 0.000 0.296 23 H C 1.298 176.589 175.328 -0.061 0.000 1.079 23 H CA 1.563 57.579 56.048 -0.053 0.000 1.322 23 H CB -0.110 29.622 29.762 -0.050 0.000 1.388 23 H HN 0.386 nan 8.280 nan 0.000 0.538 24 L N -1.569 119.610 121.223 -0.073 0.000 2.640 24 L HA 0.250 4.589 4.340 -0.001 0.000 0.230 24 L C 1.406 178.205 176.870 -0.118 0.000 1.123 24 L CA 0.407 55.170 54.840 -0.129 0.000 0.900 24 L CB 0.403 42.412 42.059 -0.084 0.000 1.146 24 L HN 0.499 nan 8.230 nan 0.000 0.484 25 G N 1.360 110.100 108.800 -0.101 0.000 2.147 25 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 25 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 25 G C 0.201 175.039 174.900 -0.103 0.000 1.005 25 G CA -0.208 44.836 45.100 -0.093 0.000 0.713 25 G HN 0.296 nan 8.290 nan 0.000 0.515 26 I N 0.540 121.034 120.570 -0.127 0.000 2.471 26 I HA 0.341 4.510 4.170 -0.001 0.000 0.286 26 I C 0.438 176.408 176.117 -0.245 0.000 1.079 26 I CA -0.273 60.918 61.300 -0.182 0.000 1.398 26 I CB 1.247 39.116 38.000 -0.219 0.000 1.403 26 I HN -0.096 nan 8.210 nan 0.000 0.530 27 V N 7.320 127.097 119.914 -0.229 0.000 2.483 27 V HA 0.249 4.368 4.120 -0.001 0.000 0.297 27 V C -0.592 175.382 176.094 -0.199 0.000 1.027 27 V CA -0.801 61.378 62.300 -0.201 0.000 0.855 27 V CB 1.339 33.114 31.823 -0.079 0.000 0.995 27 V HN 0.352 nan 8.190 nan 0.000 0.424 28 Y N 3.029 123.315 120.300 -0.023 0.000 2.632 28 Y HA 0.245 4.794 4.550 -0.001 0.000 0.329 28 Y C 1.681 177.573 175.900 -0.013 0.000 1.174 28 Y CA 0.561 58.645 58.100 -0.026 0.000 1.469 28 Y CB 0.788 39.221 38.460 -0.046 0.000 1.242 28 Y HN 0.801 nan 8.280 nan 0.000 0.540 29 T N -0.226 114.406 114.554 0.131 0.000 3.004 29 T HA 0.289 4.638 4.350 -0.001 0.000 0.266 29 T C 0.288 175.035 174.700 0.078 0.000 0.986 29 T CA -0.481 61.668 62.100 0.082 0.000 0.902 29 T CB 0.412 69.310 68.868 0.051 0.000 1.118 29 T HN 0.556 nan 8.240 nan 0.000 0.522 30 R N 0.146 120.702 120.500 0.094 0.000 2.561 30 R HA 0.571 4.910 4.340 -0.001 0.000 0.266 30 R C -2.553 173.803 176.300 0.093 0.000 1.091 30 R CA -0.824 55.327 56.100 0.084 0.000 0.927 30 R CB 1.862 32.212 30.300 0.083 0.000 1.240 30 R HN 0.203 nan 8.270 nan 0.000 0.449 31 L N 3.833 125.110 121.223 0.090 0.000 2.471 31 L HA 0.625 4.964 4.340 -0.001 0.000 0.263 31 L C -0.550 176.439 176.870 0.198 0.000 0.985 31 L CA -0.012 54.897 54.840 0.115 0.000 0.868 31 L CB 1.564 43.627 42.059 0.007 0.000 1.203 31 L HN 0.764 nan 8.230 nan 0.000 0.429 32 G N 2.452 111.417 108.800 0.275 0.000 2.606 32 G HA2 0.252 4.211 3.960 -0.001 0.000 0.262 32 G HA3 0.252 4.211 3.960 -0.001 0.000 0.262 32 G C -0.055 175.044 174.900 0.332 0.000 1.394 32 G CA 0.018 45.262 45.100 0.240 0.000 1.044 32 G HN 0.646 nan 8.290 nan 0.000 0.553 33 D N -0.584 119.907 120.400 0.152 0.000 2.234 33 D HA 0.059 4.698 4.640 -0.001 0.000 0.205 33 D C 0.533 176.672 176.300 -0.269 0.000 0.962 33 D CA 1.361 55.373 54.000 0.020 0.000 0.855 33 D CB 0.297 41.092 40.800 -0.010 0.000 0.951 33 D HN 0.427 nan 8.370 nan 0.000 0.500 34 D N -0.470 119.838 120.400 -0.155 0.000 2.740 34 D HA 0.138 4.777 4.640 -0.001 0.000 0.305 34 D C -0.520 175.780 176.300 -0.000 0.000 1.583 34 D CA -0.430 53.394 54.000 -0.293 0.000 0.790 34 D CB -0.236 40.446 40.800 -0.197 0.000 1.187 34 D HN 0.042 nan 8.370 nan 0.000 0.447 35 V N -0.099 119.964 119.914 0.249 0.000 3.048 35 V HA 0.716 4.836 4.120 -0.001 0.000 0.303 35 V C -2.272 174.080 176.094 0.431 0.000 1.214 35 V CA -0.961 61.537 62.300 0.330 0.000 0.984 35 V CB 2.440 34.385 31.823 0.204 0.000 1.054 35 V HN 0.173 nan 8.190 nan 0.000 0.430 36 L N 4.562 125.982 121.223 0.328 0.000 2.409 36 L HA 0.738 5.077 4.340 -0.001 0.000 0.272 36 L C -0.637 176.331 176.870 0.164 0.000 0.980 36 L CA 0.282 55.242 54.840 0.200 0.000 0.826 36 L CB 1.987 44.094 42.059 0.079 0.000 1.268 36 L HN 0.809 nan 8.230 nan 0.000 0.407 37 E N 3.338 123.628 120.200 0.150 0.000 2.256 37 E HA 0.890 5.239 4.350 -0.001 0.000 0.267 37 E C -1.333 175.347 176.600 0.134 0.000 0.892 37 E CA -1.060 55.423 56.400 0.138 0.000 0.775 37 E CB 2.222 31.994 29.700 0.121 0.000 1.207 37 E HN 0.771 nan 8.360 nan 0.000 0.420 38 A N 2.399 125.272 122.820 0.087 0.000 2.549 38 A HA 0.491 4.810 4.320 -0.001 0.000 0.297 38 A C -1.189 176.394 177.584 -0.003 0.000 1.061 38 A CA -0.731 51.312 52.037 0.010 0.000 0.690 38 A CB 1.428 20.368 19.000 -0.099 0.000 1.287 38 A HN 0.583 nan 8.150 nan 0.000 0.402 39 E N 0.803 120.985 120.200 -0.030 0.000 2.221 39 E HA 0.653 5.002 4.350 -0.001 0.000 0.268 39 E C -0.906 175.666 176.600 -0.046 0.000 0.933 39 E CA -0.629 55.762 56.400 -0.014 0.000 0.809 39 E CB 2.452 32.153 29.700 0.001 0.000 1.190 39 E HN 0.674 nan 8.360 nan 0.000 0.406 40 M N 3.073 122.656 119.600 -0.028 0.000 2.386 40 M HA 0.436 4.915 4.480 -0.001 0.000 0.293 40 M C -2.787 173.495 176.300 -0.030 0.000 1.120 40 M CA -2.027 53.247 55.300 -0.043 0.000 0.909 40 M CB 2.607 35.181 32.600 -0.042 0.000 1.661 40 M HN 0.235 nan 8.290 nan 0.000 0.452 41 P HA 0.202 nan 4.420 nan 0.000 0.277 41 P C -1.158 176.108 177.300 -0.055 0.000 1.240 41 P CA -0.386 62.685 63.100 -0.049 0.000 0.798 41 P CB 1.233 32.891 31.700 -0.070 0.000 0.979 42 V N 3.461 123.353 119.914 -0.038 0.000 2.240 42 V HA 0.244 4.364 4.120 -0.001 0.000 0.265 42 V C 0.208 176.210 176.094 -0.154 0.000 1.073 42 V CA 0.046 62.336 62.300 -0.018 0.000 0.857 42 V CB -0.174 31.702 31.823 0.089 0.000 1.114 42 V HN 0.743 nan 8.190 nan 0.000 0.469 43 D N 1.064 121.187 120.400 -0.461 0.000 2.895 43 D HA 0.163 4.802 4.640 -0.001 0.000 0.320 43 D C 1.287 176.990 176.300 -0.995 0.000 1.249 43 D CA 0.108 53.655 54.000 -0.755 0.000 0.997 43 D CB 1.062 41.683 40.800 -0.299 0.000 1.430 43 D HN -0.003 nan 8.370 nan 0.000 0.558 44 T N -1.001 113.231 114.554 -0.536 0.000 2.718 44 T HA -0.271 4.078 4.350 -0.001 0.000 0.266 44 T C 1.582 176.174 174.700 -0.180 0.000 1.033 44 T CA 2.379 64.341 62.100 -0.230 0.000 1.151 44 T CB -0.333 68.477 68.868 -0.097 0.000 0.853 44 T HN 0.407 nan 8.240 nan 0.000 0.466 45 R N 0.082 120.452 120.500 -0.217 0.000 2.148 45 R HA 0.022 4.361 4.340 -0.001 0.000 0.223 45 R C 2.180 178.388 176.300 -0.154 0.000 1.088 45 R CA 1.637 57.620 56.100 -0.194 0.000 0.985 45 R CB -0.093 30.064 30.300 -0.239 0.000 0.880 45 R HN 0.575 nan 8.270 nan 0.000 0.451 46 T N -3.824 110.641 114.554 -0.149 0.000 3.145 46 T HA 0.180 4.529 4.350 -0.001 0.000 0.281 46 T C 0.205 174.961 174.700 0.094 0.000 1.003 46 T CA -0.461 61.607 62.100 -0.053 0.000 0.901 46 T CB -0.048 68.788 68.868 -0.053 0.000 1.112 46 T HN 0.144 nan 8.240 nan 0.000 0.535 47 H N 1.865 120.948 119.070 0.021 0.000 2.547 47 H HA 0.451 5.007 4.556 -0.001 0.000 0.362 47 H C 0.287 175.675 175.328 0.100 0.000 1.181 47 H CA -0.891 55.184 56.048 0.044 0.000 1.376 47 H CB 0.805 30.576 29.762 0.015 0.000 1.488 47 H HN 0.454 nan 8.280 nan 0.000 0.583 48 Q N 1.678 121.576 119.800 0.164 0.000 2.351 48 Q HA 0.308 4.647 4.340 -0.001 0.000 0.273 48 Q C -2.391 173.608 176.000 -0.001 0.000 1.077 48 Q CA -2.184 53.664 55.803 0.075 0.000 0.843 48 Q CB 1.670 30.339 28.738 -0.116 0.000 1.367 48 Q HN 0.287 nan 8.270 nan 0.000 0.449 49 P HA -0.367 nan 4.420 nan 0.000 0.221 49 P C 1.349 178.615 177.300 -0.055 0.000 1.107 49 P CA 3.348 66.435 63.100 -0.021 0.000 0.986 49 P CB -0.327 31.357 31.700 -0.027 0.000 0.774 50 F N -1.950 117.953 119.950 -0.079 0.000 2.333 50 F HA 0.221 4.747 4.527 -0.001 0.000 0.300 50 F C 2.040 177.750 175.800 -0.151 0.000 1.083 50 F CA 1.560 59.504 58.000 -0.094 0.000 1.395 50 F CB -1.091 37.858 39.000 -0.086 0.000 1.056 50 F HN 0.260 nan 8.300 nan 0.000 0.529 51 G N -0.979 107.676 108.800 -0.242 0.000 2.205 51 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.180 51 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.180 51 G C 0.111 174.647 174.900 -0.607 0.000 1.004 51 G CA -0.012 44.777 45.100 -0.518 0.000 0.670 51 G HN 0.674 nan 8.290 nan 0.000 0.496 52 L N 0.421 121.473 121.223 -0.286 0.000 2.468 52 L HA 0.680 5.019 4.340 -0.001 0.000 0.254 52 L C 0.998 177.849 176.870 -0.032 0.000 1.171 52 L CA -1.190 53.563 54.840 -0.144 0.000 0.809 52 L CB 0.536 42.534 42.059 -0.102 0.000 1.155 52 L HN 0.142 nan 8.230 nan 0.000 0.473 53 L N 1.218 122.464 121.223 0.038 0.000 2.410 53 L HA 0.110 4.449 4.340 -0.001 0.000 0.273 53 L C 0.298 177.202 176.870 0.057 0.000 1.144 53 L CA 0.344 55.245 54.840 0.102 0.000 0.863 53 L CB -0.091 42.012 42.059 0.074 0.000 1.140 53 L HN 0.361 nan 8.230 nan 0.000 0.463 54 H N 3.900 122.973 119.070 0.005 0.000 2.964 54 H HA 0.062 4.617 4.556 -0.001 0.000 0.328 54 H C 1.130 176.411 175.328 -0.078 0.000 1.030 54 H CA 0.890 56.916 56.048 -0.037 0.000 1.445 54 H CB 1.407 31.166 29.762 -0.006 0.000 1.449 54 H HN 0.885 nan 8.280 nan 0.000 0.581 55 G N 3.265 112.014 108.800 -0.086 0.000 2.479 55 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 55 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 55 G C 1.599 176.621 174.900 0.202 0.000 1.115 55 G CA 0.568 45.572 45.100 -0.161 0.000 0.757 55 G HN 0.702 nan 8.290 nan 0.000 0.560 56 G N 0.656 109.757 108.800 0.501 0.000 2.448 56 G HA2 0.166 4.125 3.960 -0.001 0.000 0.218 56 G HA3 0.166 4.125 3.960 -0.001 0.000 0.218 56 G C 1.922 176.860 174.900 0.063 0.000 1.135 56 G CA 1.257 46.475 45.100 0.197 0.000 0.784 56 G HN 0.557 nan 8.290 nan 0.000 0.543 57 A N 0.873 123.730 122.820 0.063 0.000 1.898 57 A HA 0.070 4.389 4.320 -0.001 0.000 0.216 57 A C 2.675 180.283 177.584 0.040 0.000 1.181 57 A CA 2.088 54.136 52.037 0.018 0.000 0.620 57 A CB -0.583 18.431 19.000 0.022 0.000 0.819 57 A HN 0.271 nan 8.150 nan 0.000 0.442 58 S N -0.072 115.675 115.700 0.078 0.000 2.368 58 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 58 S C 2.321 176.963 174.600 0.070 0.000 1.030 58 S CA 1.235 59.481 58.200 0.078 0.000 0.999 58 S CB -0.474 62.799 63.200 0.122 0.000 0.844 58 S HN 0.789 nan 8.310 nan 0.000 0.459 59 A N 1.526 124.405 122.820 0.097 0.000 1.908 59 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 59 A C 2.348 179.954 177.584 0.036 0.000 1.181 59 A CA 1.798 53.876 52.037 0.067 0.000 0.627 59 A CB -1.080 17.972 19.000 0.087 0.000 0.818 59 A HN 0.526 nan 8.150 nan 0.000 0.445 60 A N -0.667 122.168 122.820 0.025 0.000 1.933 60 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 60 A C 2.120 179.701 177.584 -0.005 0.000 1.175 60 A CA 1.677 53.715 52.037 0.003 0.000 0.628 60 A CB -0.563 18.429 19.000 -0.012 0.000 0.814 60 A HN 0.685 nan 8.150 nan 0.000 0.444 61 L N -0.228 120.993 121.223 -0.003 0.000 2.046 61 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 61 L C 2.644 179.514 176.870 -0.000 0.000 1.077 61 L CA 2.173 57.004 54.840 -0.014 0.000 0.747 61 L CB -0.794 41.261 42.059 -0.007 0.000 0.896 61 L HN 0.330 nan 8.230 nan 0.000 0.432 62 A N -0.683 122.145 122.820 0.015 0.000 1.877 62 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 62 A C 2.281 179.877 177.584 0.020 0.000 1.186 62 A CA 1.740 53.791 52.037 0.024 0.000 0.620 62 A CB -0.777 18.240 19.000 0.027 0.000 0.822 62 A HN 0.563 nan 8.150 nan 0.000 0.443 63 E N -0.505 119.706 120.200 0.017 0.000 2.110 63 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 63 E C 1.956 178.556 176.600 -0.000 0.000 0.988 63 E CA 1.899 58.308 56.400 0.015 0.000 0.804 63 E CB -0.364 29.345 29.700 0.015 0.000 0.745 63 E HN 0.542 nan 8.360 nan 0.000 0.458 64 T N 0.536 115.087 114.554 -0.005 0.000 2.737 64 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 64 T C 1.797 176.507 174.700 0.016 0.000 1.038 64 T CA 1.273 63.373 62.100 -0.001 0.000 1.144 64 T CB -0.237 68.615 68.868 -0.027 0.000 0.866 64 T HN 0.119 nan 8.240 nan 0.000 0.434 65 L N 0.594 121.822 121.223 0.009 0.000 2.027 65 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 65 L C 3.027 179.809 176.870 -0.146 0.000 1.074 65 L CA 1.386 56.225 54.840 -0.002 0.000 0.745 65 L CB -0.927 41.146 42.059 0.023 0.000 0.898 65 L HN 0.366 nan 8.230 nan 0.000 0.433 66 G N -1.128 107.585 108.800 -0.144 0.000 2.422 66 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 66 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 66 G C 1.725 176.409 174.900 -0.360 0.000 1.146 66 G CA 0.972 45.886 45.100 -0.311 0.000 0.769 66 G HN 0.351 nan 8.290 nan 0.000 0.547 67 S N 0.139 115.753 115.700 -0.142 0.000 2.368 67 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 67 S C 2.231 176.779 174.600 -0.087 0.000 1.029 67 S CA 1.625 59.782 58.200 -0.072 0.000 0.988 67 S CB -0.241 62.941 63.200 -0.031 0.000 0.838 67 S HN 0.345 nan 8.310 nan 0.000 0.462 68 M N 2.270 121.796 119.600 -0.123 0.000 2.132 68 M HA 0.107 4.587 4.480 -0.001 0.000 0.263 68 M C 1.974 178.144 176.300 -0.217 0.000 1.065 68 M CA 1.421 56.644 55.300 -0.129 0.000 1.122 68 M CB -0.869 31.638 32.600 -0.155 0.000 1.365 68 M HN 0.229 nan 8.290 nan 0.000 0.411 69 A N -0.481 122.084 122.820 -0.425 0.000 1.902 69 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 69 A C 2.353 179.737 177.584 -0.334 0.000 1.181 69 A CA 1.695 53.383 52.037 -0.583 0.000 0.623 69 A CB -1.791 16.564 19.000 -1.076 0.000 0.818 69 A HN 0.602 nan 8.150 nan 0.000 0.443 70 G N -1.129 107.464 108.800 -0.344 0.000 2.440 70 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 70 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 70 G C 1.456 176.486 174.900 0.218 0.000 1.154 70 G CA 1.194 46.434 45.100 0.235 0.000 0.767 70 G HN 0.493 nan 8.290 nan 0.000 0.552 71 F N 1.369 121.304 119.950 -0.026 0.000 2.126 71 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 71 F C 2.641 178.423 175.800 -0.031 0.000 1.096 71 F CA 1.442 59.423 58.000 -0.032 0.000 1.255 71 F CB -0.154 38.793 39.000 -0.089 0.000 0.997 71 F HN 0.050 nan 8.300 nan 0.000 0.479 72 M N -0.573 118.928 119.600 -0.164 0.000 2.629 72 M HA -0.167 4.312 4.480 -0.001 0.000 0.257 72 M C 1.172 177.453 176.300 -0.031 0.000 1.071 72 M CA 0.788 55.932 55.300 -0.260 0.000 1.077 72 M CB -0.268 32.083 32.600 -0.415 0.000 1.423 72 M HN 0.195 nan 8.290 nan 0.000 0.508 73 M N -0.334 119.324 119.600 0.096 0.000 2.428 73 M HA 0.091 4.570 4.480 -0.001 0.000 0.239 73 M C 0.989 177.297 176.300 0.014 0.000 1.121 73 M CA 0.512 55.905 55.300 0.155 0.000 1.019 73 M CB -0.729 32.056 32.600 0.309 0.000 1.485 73 M HN 0.162 nan 8.290 nan 0.000 0.484 74 T N 0.289 114.778 114.554 -0.107 0.000 2.927 74 T HA 0.672 5.021 4.350 -0.001 0.000 0.281 74 T C 0.187 174.782 174.700 -0.175 0.000 0.998 74 T CA -0.933 61.094 62.100 -0.121 0.000 1.019 74 T CB 1.969 70.767 68.868 -0.116 0.000 1.061 74 T HN 0.456 nan 8.240 nan 0.000 0.518 75 R N 0.066 120.503 120.500 -0.105 0.000 2.828 75 R HA 0.465 4.805 4.340 -0.001 0.000 0.264 75 R C -1.096 175.164 176.300 -0.067 0.000 1.022 75 R CA -0.969 55.077 56.100 -0.089 0.000 1.021 75 R CB 0.525 30.797 30.300 -0.046 0.000 1.163 75 R HN 0.530 nan 8.270 nan 0.000 0.494 76 D N 0.671 121.041 120.400 -0.050 0.000 2.877 76 D HA -0.036 4.604 4.640 -0.001 0.000 0.220 76 D C 1.025 177.327 176.300 0.003 0.000 1.089 76 D CA 2.566 56.557 54.000 -0.016 0.000 0.811 76 D CB 0.555 41.352 40.800 -0.005 0.000 1.162 76 D HN 0.906 nan 8.370 nan 0.000 0.513 77 G N 2.489 111.304 108.800 0.024 0.000 2.217 77 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.246 77 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.246 77 G C 0.328 175.251 174.900 0.039 0.000 0.990 77 G CA -0.039 45.080 45.100 0.031 0.000 0.627 77 G HN 0.558 nan 8.290 nan 0.000 0.522 78 Q N -0.511 119.311 119.800 0.036 0.000 2.205 78 Q HA 0.644 4.983 4.340 -0.001 0.000 0.249 78 Q C -0.287 175.774 176.000 0.102 0.000 0.948 78 Q CA -0.132 55.700 55.803 0.048 0.000 0.895 78 Q CB 2.363 31.114 28.738 0.021 0.000 1.249 78 Q HN 0.493 nan 8.270 nan 0.000 0.458 79 C N 0.936 120.303 119.300 0.111 0.000 3.090 79 C HA 0.832 5.291 4.460 -0.001 0.000 0.305 79 C C -1.220 173.857 174.990 0.146 0.000 1.292 79 C CA -0.287 58.826 59.018 0.159 0.000 1.482 79 C CB 1.594 29.400 27.740 0.110 0.000 1.897 79 C HN 0.660 nan 8.230 nan 0.000 0.469 80 V N 2.627 122.643 119.914 0.170 0.000 2.962 80 V HA 0.860 4.979 4.120 -0.001 0.000 0.313 80 V C -0.673 175.485 176.094 0.107 0.000 1.099 80 V CA -0.518 61.871 62.300 0.148 0.000 0.971 80 V CB 1.822 33.762 31.823 0.195 0.000 1.028 80 V HN 0.875 nan 8.190 nan 0.000 0.430 81 V N 1.732 121.705 119.914 0.098 0.000 2.851 81 V HA 0.827 4.946 4.120 -0.001 0.000 0.307 81 V C 0.225 176.368 176.094 0.082 0.000 1.129 81 V CA 0.053 62.395 62.300 0.071 0.000 0.932 81 V CB 2.063 33.918 31.823 0.054 0.000 1.024 81 V HN 1.092 nan 8.190 nan 0.000 0.426 82 G N 2.508 111.349 108.800 0.068 0.000 2.361 82 G HA2 0.401 4.360 3.960 -0.001 0.000 0.260 82 G HA3 0.401 4.360 3.960 -0.001 0.000 0.260 82 G C 0.617 175.556 174.900 0.064 0.000 1.261 82 G CA 0.667 45.812 45.100 0.077 0.000 0.897 82 G HN 1.065 nan 8.290 nan 0.000 0.499 83 T N 0.640 115.237 114.554 0.071 0.000 3.056 83 T HA 0.174 4.523 4.350 -0.001 0.000 0.243 83 T C 0.448 175.176 174.700 0.047 0.000 0.995 83 T CA 0.570 62.703 62.100 0.055 0.000 1.091 83 T CB 0.102 69.003 68.868 0.055 0.000 0.990 83 T HN 0.484 nan 8.240 nan 0.000 0.464 84 E N 0.485 120.718 120.200 0.055 0.000 2.263 84 E HA 0.606 4.955 4.350 -0.001 0.000 0.268 84 E C -1.873 174.756 176.600 0.049 0.000 0.884 84 E CA -0.723 55.703 56.400 0.044 0.000 0.766 84 E CB 1.680 31.402 29.700 0.037 0.000 1.196 84 E HN 0.283 nan 8.360 nan 0.000 0.416 85 L N 4.205 125.449 121.223 0.036 0.000 2.408 85 L HA 0.717 5.056 4.340 -0.001 0.000 0.268 85 L C -1.809 175.068 176.870 0.012 0.000 0.986 85 L CA -0.293 54.566 54.840 0.032 0.000 0.820 85 L CB 1.730 43.808 42.059 0.031 0.000 1.303 85 L HN 0.715 nan 8.230 nan 0.000 0.411 86 N N 3.488 122.188 118.700 0.001 0.000 2.329 86 N HA 0.921 5.660 4.740 -0.001 0.000 0.282 86 N C -1.666 173.807 175.510 -0.061 0.000 1.198 86 N CA -0.290 52.743 53.050 -0.028 0.000 0.790 86 N CB 2.268 40.741 38.487 -0.023 0.000 1.579 86 N HN 0.835 nan 8.380 nan 0.000 0.475 87 A N 0.107 122.852 122.820 -0.126 0.000 2.566 87 A HA 0.725 5.044 4.320 -0.001 0.000 0.297 87 A C -1.393 175.964 177.584 -0.380 0.000 1.059 87 A CA -0.701 51.199 52.037 -0.229 0.000 0.691 87 A CB 1.270 20.125 19.000 -0.241 0.000 1.282 87 A HN 0.607 nan 8.150 nan 0.000 0.401 88 T N 2.942 117.240 114.554 -0.427 0.000 2.786 88 T HA 0.460 4.810 4.350 -0.001 0.000 0.283 88 T C -0.822 173.458 174.700 -0.701 0.000 0.992 88 T CA -0.252 61.552 62.100 -0.494 0.000 0.954 88 T CB 0.320 68.979 68.868 -0.349 0.000 0.934 88 T HN 0.544 nan 8.240 nan 0.000 0.440 89 H N 4.031 122.925 119.070 -0.294 0.000 2.846 89 H HA 0.188 4.744 4.556 -0.001 0.000 0.278 89 H C 0.897 176.098 175.328 -0.211 0.000 1.117 89 H CA -0.207 55.697 56.048 -0.240 0.000 1.406 89 H CB 0.639 30.334 29.762 -0.112 0.000 1.445 89 H HN 0.672 nan 8.280 nan 0.000 0.469 90 H N 2.486 121.598 119.070 0.070 0.000 2.355 90 H HA 0.154 4.709 4.556 -0.001 0.000 0.303 90 H C 0.516 175.867 175.328 0.038 0.000 1.061 90 H CA 0.697 56.766 56.048 0.036 0.000 1.368 90 H CB 0.882 30.648 29.762 0.008 0.000 1.412 90 H HN 0.378 nan 8.280 nan 0.000 0.523 91 R N 0.435 121.033 120.500 0.164 0.000 2.771 91 R HA 0.369 4.708 4.340 -0.001 0.000 0.274 91 R C -2.510 173.824 176.300 0.057 0.000 0.987 91 R CA -1.752 54.405 56.100 0.094 0.000 0.908 91 R CB 2.241 32.594 30.300 0.089 0.000 1.213 91 R HN 0.101 nan 8.270 nan 0.000 0.468 92 P HA 0.322 nan 4.420 nan 0.000 0.282 92 P C -0.972 176.338 177.300 0.016 0.000 1.259 92 P CA -0.462 62.639 63.100 0.003 0.000 0.826 92 P CB 1.359 33.050 31.700 -0.015 0.000 1.064 93 V N 0.803 120.724 119.914 0.011 0.000 2.789 93 V HA 0.374 4.493 4.120 -0.001 0.000 0.311 93 V C 0.840 176.947 176.094 0.021 0.000 1.073 93 V CA -0.185 62.132 62.300 0.028 0.000 0.921 93 V CB 1.719 33.570 31.823 0.047 0.000 1.009 93 V HN 0.798 nan 8.190 nan 0.000 0.426 94 S N 1.003 116.718 115.700 0.025 0.000 2.679 94 S HA 0.330 4.800 4.470 -0.001 0.000 0.258 94 S C 0.056 174.695 174.600 0.065 0.000 1.068 94 S CA 0.044 58.252 58.200 0.014 0.000 1.115 94 S CB 0.259 63.443 63.200 -0.028 0.000 1.078 94 S HN 0.934 nan 8.310 nan 0.000 0.603 95 E N -0.142 120.098 120.200 0.066 0.000 2.430 95 E HA 0.620 4.969 4.350 -0.001 0.000 0.279 95 E C 0.353 176.986 176.600 0.056 0.000 1.003 95 E CA -0.844 55.599 56.400 0.071 0.000 0.801 95 E CB 0.890 30.619 29.700 0.048 0.000 1.313 95 E HN 0.581 nan 8.360 nan 0.000 0.459 96 G N 1.299 110.126 108.800 0.045 0.000 2.525 96 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 96 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 96 G C -0.796 174.121 174.900 0.028 0.000 1.238 96 G CA 0.298 45.417 45.100 0.031 0.000 0.926 96 G HN 0.932 nan 8.290 nan 0.000 0.574 97 K N -1.122 119.295 120.400 0.028 0.000 2.400 97 K HA 0.826 5.145 4.320 -0.001 0.000 0.246 97 K C -0.188 176.439 176.600 0.045 0.000 0.995 97 K CA -0.581 55.721 56.287 0.025 0.000 0.840 97 K CB 2.635 35.142 32.500 0.012 0.000 1.293 97 K HN 1.550 nan 8.250 nan 0.000 0.445 98 V N -1.825 118.117 119.914 0.047 0.000 2.881 98 V HA 0.655 4.775 4.120 -0.001 0.000 0.316 98 V C -0.640 175.502 176.094 0.080 0.000 1.070 98 V CA -1.070 61.275 62.300 0.075 0.000 0.976 98 V CB 1.576 33.441 31.823 0.069 0.000 1.038 98 V HN 0.950 nan 8.190 nan 0.000 0.446 99 R N 1.688 122.268 120.500 0.133 0.000 2.480 99 R HA 0.699 5.038 4.340 -0.001 0.000 0.306 99 R C -0.218 176.201 176.300 0.198 0.000 0.958 99 R CA -0.180 56.006 56.100 0.144 0.000 0.861 99 R CB 1.731 32.118 30.300 0.145 0.000 1.171 99 R HN 1.184 nan 8.270 nan 0.000 0.445 100 G N 2.512 111.394 108.800 0.136 0.000 2.343 100 G HA2 0.473 4.433 3.960 -0.001 0.000 0.319 100 G HA3 0.473 4.433 3.960 -0.001 0.000 0.319 100 G C -1.019 173.984 174.900 0.171 0.000 1.126 100 G CA -0.463 44.717 45.100 0.133 0.000 0.889 100 G HN 0.378 nan 8.290 nan 0.000 0.457 101 V N 1.795 121.837 119.914 0.215 0.000 2.378 101 V HA 0.363 4.482 4.120 -0.001 0.000 0.288 101 V C -0.175 176.038 176.094 0.198 0.000 1.016 101 V CA -1.035 61.404 62.300 0.231 0.000 0.840 101 V CB 1.223 33.246 31.823 0.333 0.000 0.994 101 V HN 0.857 nan 8.190 nan 0.000 0.431 102 C N 5.988 125.403 119.300 0.192 0.000 2.303 102 C HA 0.758 5.217 4.460 -0.001 0.000 0.326 102 C C -0.246 174.923 174.990 0.298 0.000 1.285 102 C CA -0.118 59.028 59.018 0.214 0.000 1.675 102 C CB 0.316 28.136 27.740 0.133 0.000 2.289 102 C HN 0.994 nan 8.230 nan 0.000 0.512 103 Q N 6.095 126.106 119.800 0.351 0.000 2.389 103 Q HA 0.522 4.862 4.340 -0.001 0.000 0.277 103 Q C -2.595 173.653 176.000 0.414 0.000 1.082 103 Q CA -1.633 54.385 55.803 0.357 0.000 0.810 103 Q CB 3.079 31.941 28.738 0.207 0.000 1.374 103 Q HN 0.586 nan 8.270 nan 0.000 0.422 104 P HA 0.110 nan 4.420 nan 0.000 0.279 104 P C -0.385 176.825 177.300 -0.149 0.000 1.239 104 P CA 0.009 62.990 63.100 -0.199 0.000 0.789 104 P CB 1.273 32.689 31.700 -0.473 0.000 0.933 105 L N 0.957 122.056 121.223 -0.206 0.000 2.577 105 L HA 0.276 4.615 4.340 -0.001 0.000 0.225 105 L C 0.792 177.623 176.870 -0.064 0.000 1.053 105 L CA 0.418 55.207 54.840 -0.085 0.000 0.866 105 L CB -0.098 41.941 42.059 -0.032 0.000 1.132 105 L HN 0.519 nan 8.230 nan 0.000 0.486 106 H N -0.029 118.873 119.070 -0.280 0.000 3.026 106 H HA 0.542 5.097 4.556 -0.001 0.000 0.352 106 H C -1.572 173.564 175.328 -0.320 0.000 1.090 106 H CA -0.522 55.385 56.048 -0.236 0.000 1.268 106 H CB 1.296 30.959 29.762 -0.164 0.000 1.816 106 H HN -0.127 nan 8.280 nan 0.000 0.518 107 L N 5.228 125.969 121.223 -0.804 0.000 2.353 107 L HA 0.596 4.935 4.340 -0.001 0.000 0.270 107 L C 0.477 177.003 176.870 -0.574 0.000 1.003 107 L CA -0.558 53.938 54.840 -0.574 0.000 0.862 107 L CB 1.559 43.384 42.059 -0.390 0.000 1.221 107 L HN 0.768 nan 8.230 nan 0.000 0.430 108 G N 1.367 109.936 108.800 -0.385 0.000 2.509 108 G HA2 0.450 4.409 3.960 -0.001 0.000 0.328 108 G HA3 0.450 4.409 3.960 -0.001 0.000 0.328 108 G C 0.673 175.532 174.900 -0.069 0.000 1.194 108 G CA -0.659 44.339 45.100 -0.171 0.000 0.967 108 G HN 0.758 nan 8.290 nan 0.000 0.488 109 R N -0.826 119.656 120.500 -0.030 0.000 2.276 109 R HA 0.080 4.419 4.340 -0.001 0.000 0.203 109 R C 1.546 177.855 176.300 0.015 0.000 1.017 109 R CA 0.758 56.852 56.100 -0.010 0.000 1.010 109 R CB 0.118 30.413 30.300 -0.009 0.000 0.900 109 R HN 0.436 nan 8.270 nan 0.000 0.469 110 Q N 0.980 120.796 119.800 0.026 0.000 2.402 110 Q HA 0.124 4.463 4.340 -0.001 0.000 0.231 110 Q C -0.748 175.283 176.000 0.053 0.000 0.888 110 Q CA 0.648 56.474 55.803 0.038 0.000 0.938 110 Q CB 0.708 29.468 28.738 0.036 0.000 1.086 110 Q HN 0.576 nan 8.270 nan 0.000 0.543 111 N N -1.702 117.034 118.700 0.060 0.000 3.020 111 N HA 0.401 5.141 4.740 -0.001 0.000 0.248 111 N C -1.516 174.035 175.510 0.069 0.000 1.480 111 N CA -0.851 52.245 53.050 0.077 0.000 0.874 111 N CB 0.975 39.508 38.487 0.076 0.000 1.433 111 N HN -0.101 nan 8.380 nan 0.000 0.530 112 Q N -0.850 118.991 119.800 0.068 0.000 2.565 112 Q HA 0.746 5.085 4.340 -0.001 0.000 0.294 112 Q C -1.605 174.353 176.000 -0.070 0.000 1.005 112 Q CA -1.178 54.592 55.803 -0.055 0.000 0.771 112 Q CB 2.314 30.978 28.738 -0.124 0.000 1.486 112 Q HN 0.581 nan 8.270 nan 0.000 0.422 113 S N 0.144 115.687 115.700 -0.261 0.000 2.672 113 S HA 0.669 5.139 4.470 -0.001 0.000 0.291 113 S C -2.094 172.323 174.600 -0.305 0.000 1.145 113 S CA -0.492 57.624 58.200 -0.139 0.000 1.013 113 S CB 0.526 63.702 63.200 -0.040 0.000 1.017 113 S HN 0.493 nan 8.310 nan 0.000 0.487 114 W N 2.373 123.719 121.300 0.076 0.000 2.666 114 W HA 0.552 5.211 4.660 -0.002 0.000 0.334 114 W C 0.226 176.783 176.519 0.065 0.000 1.051 114 W CA -0.647 56.745 57.345 0.078 0.000 1.224 114 W CB 0.989 30.505 29.460 0.094 0.000 1.405 114 W HN 0.429 nan 8.180 nan 0.000 0.513 115 E N 2.376 122.758 120.200 0.303 0.000 2.204 115 E HA 0.501 4.850 4.350 -0.001 0.000 0.276 115 E C -1.121 175.597 176.600 0.198 0.000 0.974 115 E CA -0.864 55.652 56.400 0.193 0.000 0.815 115 E CB 2.083 31.867 29.700 0.140 0.000 1.119 115 E HN 0.361 nan 8.360 nan 0.000 0.393 116 I N 2.443 123.091 120.570 0.129 0.000 2.497 116 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 116 I C -0.672 175.464 176.117 0.032 0.000 1.060 116 I CA -0.551 60.808 61.300 0.099 0.000 1.071 116 I CB 1.842 39.892 38.000 0.083 0.000 1.216 116 I HN 0.073 nan 8.210 nan 0.000 0.442 117 V N 6.635 126.553 119.914 0.006 0.000 2.472 117 V HA 0.499 4.618 4.120 -0.001 0.000 0.290 117 V C -0.068 175.863 176.094 -0.272 0.000 1.037 117 V CA -0.783 61.411 62.300 -0.177 0.000 0.908 117 V CB 1.928 33.591 31.823 -0.267 0.000 0.985 117 V HN 0.366 nan 8.190 nan 0.000 0.454 118 V N 5.441 125.157 119.914 -0.331 0.000 2.384 118 V HA 0.530 4.650 4.120 -0.001 0.000 0.287 118 V C -0.593 175.320 176.094 -0.300 0.000 1.020 118 V CA -0.394 61.790 62.300 -0.194 0.000 0.850 118 V CB 1.047 32.840 31.823 -0.050 0.000 0.987 118 V HN 0.651 nan 8.190 nan 0.000 0.436 119 F N 2.704 122.693 119.950 0.065 0.000 2.507 119 F HA 0.599 5.126 4.527 -0.001 0.000 0.327 119 F C 0.441 176.270 175.800 0.048 0.000 1.068 119 F CA -1.063 56.972 58.000 0.058 0.000 0.965 119 F CB 1.288 40.318 39.000 0.049 0.000 1.192 119 F HN 0.630 nan 8.300 nan 0.000 0.476 120 D N -0.205 120.341 120.400 0.243 0.000 2.423 120 D HA 0.113 4.752 4.640 -0.001 0.000 0.255 120 D C 0.464 176.840 176.300 0.126 0.000 1.174 120 D CA -0.497 53.591 54.000 0.146 0.000 1.008 120 D CB 0.436 41.300 40.800 0.108 0.000 1.101 120 D HN 0.651 nan 8.370 nan 0.000 0.516 121 E N -1.091 119.158 120.200 0.082 0.000 2.463 121 E HA -0.173 4.176 4.350 -0.001 0.000 0.201 121 E C 0.894 177.521 176.600 0.044 0.000 1.045 121 E CA 0.734 57.167 56.400 0.056 0.000 0.872 121 E CB 0.013 29.738 29.700 0.041 0.000 0.797 121 E HN 0.376 nan 8.360 nan 0.000 0.538 122 Q N -0.975 118.858 119.800 0.056 0.000 2.360 122 Q HA 0.123 4.462 4.340 -0.001 0.000 0.202 122 Q C 1.098 177.123 176.000 0.043 0.000 0.915 122 Q CA 0.612 56.440 55.803 0.043 0.000 0.943 122 Q CB 0.950 29.716 28.738 0.046 0.000 1.064 122 Q HN 0.356 nan 8.270 nan 0.000 0.511 123 G N 0.539 109.374 108.800 0.058 0.000 2.157 123 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.248 123 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.248 123 G C -0.057 174.936 174.900 0.155 0.000 0.979 123 G CA -0.133 44.981 45.100 0.024 0.000 0.650 123 G HN 0.261 nan 8.290 nan 0.000 0.529 124 R N 0.234 120.855 120.500 0.202 0.000 2.357 124 R HA 0.459 4.798 4.340 -0.001 0.000 0.296 124 R C 0.820 177.306 176.300 0.310 0.000 1.052 124 R CA -0.712 55.522 56.100 0.225 0.000 0.988 124 R CB 0.830 31.205 30.300 0.126 0.000 1.025 124 R HN 0.287 nan 8.270 nan 0.000 0.469 125 R N 2.549 123.196 120.500 0.246 0.000 2.370 125 R HA 0.019 4.358 4.340 -0.001 0.000 0.309 125 R C -0.337 175.988 176.300 0.043 0.000 1.059 125 R CA -0.039 56.056 56.100 -0.008 0.000 0.981 125 R CB 0.351 30.601 30.300 -0.084 0.000 0.972 125 R HN 0.784 nan 8.270 nan 0.000 0.437 126 C N 3.279 122.596 119.300 0.028 0.000 3.188 126 C HA 0.357 4.816 4.460 -0.001 0.000 0.315 126 C C -0.228 174.831 174.990 0.114 0.000 1.285 126 C CA -0.354 58.726 59.018 0.104 0.000 1.729 126 C CB -0.441 27.345 27.740 0.076 0.000 2.257 126 C HN 0.783 nan 8.230 nan 0.000 0.645 127 C N 0.258 119.592 119.300 0.058 0.000 3.006 127 C HA 0.553 5.012 4.460 -0.001 0.000 0.359 127 C C -0.425 174.523 174.990 -0.069 0.000 1.103 127 C CA -0.393 58.585 59.018 -0.067 0.000 1.286 127 C CB 1.028 28.753 27.740 -0.025 0.000 1.694 127 C HN 0.379 nan 8.230 nan 0.000 0.511 128 T N 2.020 116.498 114.554 -0.126 0.000 2.809 128 T HA 0.645 4.994 4.350 -0.001 0.000 0.284 128 T C -0.387 174.270 174.700 -0.072 0.000 0.992 128 T CA -0.251 61.842 62.100 -0.012 0.000 0.957 128 T CB 0.717 69.691 68.868 0.177 0.000 0.942 128 T HN 0.818 nan 8.240 nan 0.000 0.439 129 C N 2.372 121.653 119.300 -0.031 0.000 2.848 129 C HA 0.857 5.316 4.460 -0.001 0.000 0.317 129 C C -0.007 175.003 174.990 0.032 0.000 1.260 129 C CA -1.128 57.878 59.018 -0.018 0.000 1.656 129 C CB 1.803 29.537 27.740 -0.011 0.000 2.174 129 C HN 0.950 nan 8.230 nan 0.000 0.479 130 R N 0.766 121.291 120.500 0.042 0.000 2.564 130 R HA 0.757 5.096 4.340 -0.001 0.000 0.284 130 R C -2.187 174.170 176.300 0.094 0.000 1.031 130 R CA -0.510 55.637 56.100 0.078 0.000 0.904 130 R CB 1.405 31.737 30.300 0.054 0.000 1.199 130 R HN 0.731 nan 8.270 nan 0.000 0.443 131 L N 3.066 124.383 121.223 0.156 0.000 2.381 131 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 131 L C -0.614 176.381 176.870 0.210 0.000 0.988 131 L CA -0.127 54.812 54.840 0.165 0.000 0.824 131 L CB 2.123 44.287 42.059 0.174 0.000 1.263 131 L HN 0.741 nan 8.230 nan 0.000 0.410 132 G N 2.111 110.999 108.800 0.146 0.000 2.367 132 G HA2 0.591 4.551 3.960 -0.001 0.000 0.314 132 G HA3 0.591 4.551 3.960 -0.001 0.000 0.314 132 G C -0.614 174.385 174.900 0.164 0.000 1.130 132 G CA 0.086 45.270 45.100 0.138 0.000 0.864 132 G HN 0.723 nan 8.290 nan 0.000 0.486 133 T N -1.622 113.047 114.554 0.193 0.000 2.916 133 T HA 0.790 5.140 4.350 -0.001 0.000 0.292 133 T C -0.392 174.394 174.700 0.142 0.000 1.064 133 T CA -0.635 61.578 62.100 0.189 0.000 1.011 133 T CB 2.189 71.227 68.868 0.283 0.000 1.152 133 T HN 1.247 nan 8.240 nan 0.000 0.510 134 A N 1.325 124.217 122.820 0.120 0.000 2.343 134 A HA 0.718 5.037 4.320 -0.001 0.000 0.316 134 A C -0.492 177.151 177.584 0.099 0.000 1.104 134 A CA -0.810 51.284 52.037 0.094 0.000 0.768 134 A CB 1.378 20.420 19.000 0.070 0.000 1.213 134 A HN 0.858 nan 8.150 nan 0.000 0.456 135 V N 3.529 123.496 119.914 0.089 0.000 2.432 135 V HA 0.201 4.320 4.120 -0.001 0.000 0.275 135 V C 0.374 176.507 176.094 0.066 0.000 1.043 135 V CA -0.007 62.344 62.300 0.086 0.000 0.925 135 V CB 1.082 32.951 31.823 0.076 0.000 0.985 135 V HN 0.763 nan 8.190 nan 0.000 0.466 136 L N 5.476 126.740 121.223 0.068 0.000 3.036 136 L HA 0.475 4.814 4.340 -0.001 0.000 0.237 136 L C 0.924 177.824 176.870 0.049 0.000 1.319 136 L CA 0.015 54.887 54.840 0.054 0.000 1.112 136 L CB -0.107 41.985 42.059 0.054 0.000 1.480 136 L HN 0.785 nan 8.230 nan 0.000 0.506 137 G N 0.000 108.827 108.800 0.044 0.000 5.446 137 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 137 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 137 G CA 0.000 45.121 45.100 0.035 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925