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 3a3t_1_D DATA FIRST_RESID -4 DATA SEQUENCE DDDKXXXXXX XXXXXXXXXX XXXXXXXXAG LVEGQNYTVL ANPIPQQQAG DATA SEQUENCE KVEVLEFFGY FCPHCAHLEP VLSKHAKSFK DDMYLRTEHV VWQKEMLTLA DATA SEQUENCE RLAAAVDMAA ADSKDVANSH IFDAMVNQKI KLQNPEVLKK WLGEQTAFDG DATA SEQUENCE KKVLAAYESP ESQARADKMQ ELTETFQIDG TPTVIVGGKY KVEFADWESG DATA SEQUENCE MNTIDLLADK VREEQKA 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.305 176.300 0.008 0.000 2.045 -4 D CA 0.000 54.004 54.000 0.007 0.000 0.868 -4 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 -3 D N 0.710 121.111 120.400 0.002 0.000 2.423 -3 D HA 0.233 4.873 4.640 0.001 0.000 0.238 -3 D C -0.427 175.875 176.300 0.003 0.000 1.142 -3 D CA 0.399 54.401 54.000 0.003 0.000 0.884 -3 D CB 0.419 41.218 40.800 -0.001 0.000 1.199 -3 D HN 0.218 nan 8.370 nan 0.000 0.438 -2 D N 0.324 120.728 120.400 0.008 0.000 2.339 -2 D HA 0.299 4.939 4.640 0.001 0.000 0.245 -2 D C 0.465 176.767 176.300 0.004 0.000 1.115 -2 D CA -0.065 53.943 54.000 0.013 0.000 0.917 -2 D CB 0.892 41.699 40.800 0.012 0.000 1.192 -2 D HN 0.272 nan 8.370 nan 0.000 0.428 25 G N 0.144 108.941 108.800 -0.004 0.000 2.225 25 G HA2 -0.135 3.825 3.960 0.001 0.000 0.254 25 G HA3 -0.135 3.825 3.960 0.001 0.000 0.254 25 G C 0.227 175.135 174.900 0.013 0.000 0.988 25 G CA 0.421 45.518 45.100 -0.006 0.000 0.625 25 G HN 1.441 nan 8.290 nan 0.000 0.527 26 L N 1.563 122.807 121.223 0.035 0.000 2.732 26 L HA 0.496 4.836 4.340 0.001 0.000 0.246 26 L C -0.280 176.715 176.870 0.208 0.000 1.407 26 L CA -0.392 54.512 54.840 0.106 0.000 0.861 26 L CB 1.385 43.441 42.059 -0.004 0.000 1.161 26 L HN 0.019 nan 8.230 nan 0.000 0.510 27 V N 0.646 120.634 119.914 0.124 0.000 2.384 27 V HA 0.213 4.334 4.120 0.001 0.000 0.287 27 V C 0.402 176.318 176.094 -0.297 0.000 1.020 27 V CA -0.700 61.589 62.300 -0.018 0.000 0.850 27 V CB 2.116 33.914 31.823 -0.041 0.000 0.987 27 V HN 0.450 nan 8.190 nan 0.000 0.436 28 E N 3.326 123.216 120.200 -0.517 0.000 2.414 28 E HA 0.331 4.681 4.350 0.001 0.000 0.263 28 E C 1.273 177.633 176.600 -0.400 0.000 1.000 28 E CA 1.024 56.917 56.400 -0.843 0.000 0.914 28 E CB 0.541 29.908 29.700 -0.554 0.000 0.948 28 E HN 1.028 nan 8.360 nan 0.000 0.444 29 G N 3.362 111.950 108.800 -0.352 0.000 2.225 29 G HA2 -0.336 3.624 3.960 0.001 0.000 0.254 29 G HA3 -0.336 3.624 3.960 0.001 0.000 0.254 29 G C 0.858 175.679 174.900 -0.133 0.000 0.988 29 G CA 0.733 45.727 45.100 -0.176 0.000 0.625 29 G HN 0.588 nan 8.290 nan 0.000 0.527 30 Q N -0.404 119.302 119.800 -0.158 0.000 2.644 30 Q HA 0.294 4.635 4.340 0.001 0.000 0.220 30 Q C 2.043 178.002 176.000 -0.067 0.000 0.866 30 Q CA 1.264 57.013 55.803 -0.090 0.000 0.915 30 Q CB -0.064 28.630 28.738 -0.073 0.000 1.191 30 Q HN 0.370 nan 8.270 nan 0.000 0.641 31 N N -0.818 117.846 118.700 -0.060 0.000 2.322 31 N HA 0.132 4.873 4.740 0.001 0.000 0.181 31 N C -0.519 175.042 175.510 0.084 0.000 1.088 31 N CA 0.356 53.410 53.050 0.006 0.000 0.885 31 N CB 1.263 39.781 38.487 0.051 0.000 1.013 31 N HN 0.298 nan 8.380 nan 0.000 0.472 32 Y N -1.961 118.305 120.300 -0.057 0.000 2.689 32 Y HA 0.636 5.187 4.550 0.001 0.000 0.333 32 Y C -1.145 174.766 175.900 0.020 0.000 1.208 32 Y CA -0.963 57.120 58.100 -0.028 0.000 1.055 32 Y CB 1.018 39.448 38.460 -0.049 0.000 1.304 32 Y HN -0.349 nan 8.280 nan 0.000 0.455 33 T N 1.564 116.216 114.554 0.164 0.000 2.903 33 T HA 0.594 4.944 4.350 0.001 0.000 0.299 33 T C -1.617 173.251 174.700 0.280 0.000 1.093 33 T CA -0.685 61.464 62.100 0.083 0.000 1.002 33 T CB 1.942 70.850 68.868 0.067 0.000 1.127 33 T HN 0.625 nan 8.240 nan 0.000 0.488 34 V N 3.700 123.740 119.914 0.209 0.000 2.394 34 V HA 0.408 4.529 4.120 0.001 0.000 0.282 34 V C -0.307 175.859 176.094 0.119 0.000 1.031 34 V CA -0.838 61.607 62.300 0.241 0.000 0.881 34 V CB 1.141 33.107 31.823 0.238 0.000 0.982 34 V HN 0.643 nan 8.190 nan 0.000 0.451 35 L N 4.012 125.278 121.223 0.071 0.000 2.410 35 L HA 0.299 4.640 4.340 0.001 0.000 0.273 35 L C 1.560 178.464 176.870 0.057 0.000 1.152 35 L CA 0.924 55.800 54.840 0.061 0.000 0.855 35 L CB 0.775 42.857 42.059 0.039 0.000 1.129 35 L HN 0.784 nan 8.230 nan 0.000 0.463 36 A N 3.724 126.588 122.820 0.073 0.000 1.908 36 A HA -0.095 4.225 4.320 0.001 0.000 0.218 36 A C 0.794 178.421 177.584 0.072 0.000 1.181 36 A CA 1.388 53.462 52.037 0.063 0.000 0.627 36 A CB -0.317 18.716 19.000 0.055 0.000 0.818 36 A HN 0.770 nan 8.150 nan 0.000 0.445 37 N N 0.051 118.825 118.700 0.122 0.000 2.346 37 N HA 0.415 5.155 4.740 0.001 0.000 0.289 37 N C -3.227 172.422 175.510 0.232 0.000 1.027 37 N CA -1.190 51.959 53.050 0.165 0.000 0.864 37 N CB 1.680 40.269 38.487 0.171 0.000 1.370 37 N HN 0.011 nan 8.380 nan 0.000 0.481 38 P HA 0.257 nan 4.420 nan 0.000 0.272 38 P C -0.158 177.128 177.300 -0.023 0.000 1.223 38 P CA -0.087 63.019 63.100 0.009 0.000 0.784 38 P CB 1.028 32.713 31.700 -0.025 0.000 0.923 39 I N 3.820 124.212 120.570 -0.296 0.000 2.304 39 I HA 0.211 4.381 4.170 0.001 0.000 0.291 39 I C -1.987 174.018 176.117 -0.187 0.000 1.018 39 I CA -2.339 58.638 61.300 -0.538 0.000 1.260 39 I CB 0.899 38.475 38.000 -0.706 0.000 1.390 39 I HN 0.130 nan 8.210 nan 0.000 0.475 40 P HA 0.008 nan 4.420 nan 0.000 0.261 40 P C -0.681 176.616 177.300 -0.006 0.000 1.183 40 P CA 0.105 63.209 63.100 0.006 0.000 0.761 40 P CB 0.347 32.087 31.700 0.065 0.000 0.785 41 Q N 2.027 121.831 119.800 0.007 0.000 2.417 41 Q HA 0.069 4.410 4.340 0.001 0.000 0.241 41 Q C 1.219 177.271 176.000 0.086 0.000 1.008 41 Q CA -0.136 55.694 55.803 0.045 0.000 0.901 41 Q CB 0.607 29.384 28.738 0.067 0.000 1.259 41 Q HN 0.461 nan 8.270 nan 0.000 0.489 42 Q N 0.129 120.017 119.800 0.146 0.000 2.172 42 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 42 Q C -0.125 175.907 176.000 0.053 0.000 0.964 42 Q CA 1.061 56.923 55.803 0.098 0.000 0.855 42 Q CB 0.387 29.187 28.738 0.103 0.000 0.918 42 Q HN 0.476 nan 8.270 nan 0.000 0.444 43 Q N -1.446 118.415 119.800 0.101 0.000 2.321 43 Q HA 0.482 4.823 4.340 0.001 0.000 0.270 43 Q C -0.193 175.853 176.000 0.077 0.000 1.032 43 Q CA -0.255 55.560 55.803 0.020 0.000 0.784 43 Q CB 1.863 30.515 28.738 -0.143 0.000 1.264 43 Q HN 0.070 nan 8.270 nan 0.000 0.448 44 A N 2.551 125.394 122.820 0.037 0.000 1.855 44 A HA -0.071 4.249 4.320 0.001 0.000 0.215 44 A C 1.793 179.400 177.584 0.038 0.000 1.191 44 A CA 1.776 53.834 52.037 0.035 0.000 0.613 44 A CB -0.868 18.144 19.000 0.020 0.000 0.829 44 A HN 0.895 nan 8.150 nan 0.000 0.442 45 G N -0.744 108.073 108.800 0.029 0.000 2.776 45 G HA2 0.121 4.082 3.960 0.001 0.000 0.209 45 G HA3 0.121 4.082 3.960 0.001 0.000 0.209 45 G C 0.705 175.628 174.900 0.038 0.000 1.145 45 G CA 0.408 45.522 45.100 0.025 0.000 0.791 45 G HN 0.545 nan 8.290 nan 0.000 0.530 46 K N -1.083 119.363 120.400 0.077 0.000 2.316 46 K HA 0.586 4.906 4.320 0.001 0.000 0.234 46 K C -1.178 175.458 176.600 0.061 0.000 1.054 46 K CA -0.951 55.399 56.287 0.105 0.000 0.879 46 K CB 2.378 35.020 32.500 0.236 0.000 1.252 46 K HN -0.184 nan 8.250 nan 0.000 0.471 47 V N 1.806 121.715 119.914 -0.008 0.000 2.318 47 V HA 0.128 4.249 4.120 0.001 0.000 0.271 47 V C -0.131 175.772 176.094 -0.319 0.000 1.030 47 V CA -0.484 61.737 62.300 -0.130 0.000 0.844 47 V CB 0.712 32.436 31.823 -0.166 0.000 1.015 47 V HN 0.665 nan 8.190 nan 0.000 0.460 48 E N 4.320 124.288 120.200 -0.388 0.000 2.283 48 E HA 0.435 4.785 4.350 0.001 0.000 0.278 48 E C -1.183 175.131 176.600 -0.477 0.000 1.027 48 E CA -0.482 55.461 56.400 -0.762 0.000 0.843 48 E CB 1.614 30.993 29.700 -0.535 0.000 1.062 48 E HN 0.459 nan 8.360 nan 0.000 0.401 49 V N 6.230 125.858 119.914 -0.477 0.000 2.328 49 V HA 0.219 4.340 4.120 0.001 0.000 0.278 49 V C -0.535 175.466 176.094 -0.155 0.000 1.021 49 V CA -0.757 61.417 62.300 -0.209 0.000 0.838 49 V CB 0.980 32.764 31.823 -0.065 0.000 0.999 49 V HN 0.562 nan 8.190 nan 0.000 0.447 50 L N 5.219 126.371 121.223 -0.119 0.000 2.280 50 L HA 0.583 4.924 4.340 0.001 0.000 0.287 50 L C -0.166 176.646 176.870 -0.096 0.000 1.023 50 L CA 0.088 54.835 54.840 -0.154 0.000 0.819 50 L CB 1.339 43.280 42.059 -0.198 0.000 1.212 50 L HN 0.773 nan 8.230 nan 0.000 0.420 51 E N 5.000 125.129 120.200 -0.119 0.000 2.129 51 E HA 0.280 4.630 4.350 0.001 0.000 0.268 51 E C -1.491 175.081 176.600 -0.047 0.000 0.900 51 E CA -0.631 55.759 56.400 -0.016 0.000 0.755 51 E CB 0.637 30.328 29.700 -0.015 0.000 1.117 51 E HN 0.541 nan 8.360 nan 0.000 0.410 52 F N 5.398 125.412 119.950 0.106 0.000 2.410 52 F HA 0.359 4.886 4.527 0.000 0.000 0.348 52 F C 0.114 175.946 175.800 0.052 0.000 1.106 52 F CA -0.235 57.796 58.000 0.052 0.000 1.163 52 F CB 0.525 39.535 39.000 0.017 0.000 1.129 52 F HN 0.396 nan 8.300 nan 0.000 0.516 53 F N 0.201 120.044 119.950 -0.180 0.000 2.745 53 F HA 0.940 5.468 4.527 0.001 0.000 0.316 53 F C -0.772 174.513 175.800 -0.859 0.000 1.155 53 F CA -1.755 56.021 58.000 -0.373 0.000 0.937 53 F CB 1.301 40.108 39.000 -0.321 0.000 1.361 53 F HN 0.558 nan 8.300 nan 0.000 0.472 54 G N -0.188 108.005 108.800 -1.012 0.000 2.638 54 G HA2 0.445 4.405 3.960 0.001 0.000 0.302 54 G HA3 0.445 4.405 3.960 0.001 0.000 0.302 54 G C -1.403 172.877 174.900 -1.033 0.000 1.365 54 G CA -0.627 43.310 45.100 -1.938 0.000 0.987 54 G HN 0.702 nan 8.290 nan 0.000 0.495 55 Y N 1.176 121.063 120.300 -0.688 0.000 2.497 55 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 55 Y C 2.254 178.015 175.900 -0.231 0.000 1.137 55 Y CA 0.927 58.716 58.100 -0.519 0.000 1.285 55 Y CB -0.319 37.917 38.460 -0.373 0.000 0.991 55 Y HN 0.694 nan 8.280 nan 0.000 0.556 56 F N -3.294 116.760 119.950 0.172 0.000 2.797 56 F HA 0.220 4.747 4.527 0.000 0.000 0.302 56 F C 0.784 176.663 175.800 0.132 0.000 1.130 56 F CA -1.139 56.937 58.000 0.127 0.000 1.387 56 F CB -0.805 38.250 39.000 0.091 0.000 1.107 56 F HN -0.076 nan 8.300 nan 0.000 0.577 57 C N 4.219 123.616 119.300 0.162 0.000 2.246 57 C HA 0.410 4.871 4.460 0.001 0.000 0.329 57 C C -0.824 174.218 174.990 0.087 0.000 1.221 57 C CA -2.201 56.940 59.018 0.206 0.000 1.697 57 C CB 0.334 28.126 27.740 0.087 0.000 2.312 57 C HN 0.165 nan 8.230 nan 0.000 0.509 58 P HA -0.126 nan 4.420 nan 0.000 0.215 58 P C 1.056 178.159 177.300 -0.329 0.000 1.157 58 P CA 1.763 64.752 63.100 -0.184 0.000 0.868 58 P CB -0.094 31.524 31.700 -0.136 0.000 0.788 59 H N -1.857 117.137 119.070 -0.126 0.000 2.421 59 H HA -0.090 4.467 4.556 0.001 0.000 0.298 59 H C 1.876 176.936 175.328 -0.446 0.000 1.087 59 H CA 0.738 56.752 56.048 -0.056 0.000 1.330 59 H CB -0.404 29.535 29.762 0.295 0.000 1.388 59 H HN 0.156 nan 8.280 nan 0.000 0.526 60 C N 0.543 119.704 119.300 -0.232 0.000 2.429 60 C HA -0.107 4.353 4.460 0.001 0.000 0.277 60 C C 3.108 177.617 174.990 -0.801 0.000 1.262 60 C CA 0.846 59.632 59.018 -0.387 0.000 1.733 60 C CB -0.960 26.761 27.740 -0.031 0.000 2.010 60 C HN 0.662 nan 8.230 nan 0.000 0.483 61 A N -0.056 122.211 122.820 -0.922 0.000 1.940 61 A HA -0.222 4.098 4.320 0.001 0.000 0.219 61 A C 1.709 178.869 177.584 -0.707 0.000 1.176 61 A CA 1.802 53.092 52.037 -1.246 0.000 0.631 61 A CB -0.935 17.654 19.000 -0.686 0.000 0.814 61 A HN 0.831 nan 8.150 nan 0.000 0.446 62 H N -1.864 116.925 119.070 -0.467 0.000 2.372 62 H HA 0.023 4.580 4.556 0.001 0.000 0.301 62 H C 1.978 176.908 175.328 -0.663 0.000 1.065 62 H CA 0.919 56.740 56.048 -0.379 0.000 1.364 62 H CB 0.002 29.718 29.762 -0.076 0.000 1.406 62 H HN 0.409 nan 8.280 nan 0.000 0.521 63 L N 1.361 121.989 121.223 -0.992 0.000 2.131 63 L HA -0.138 4.202 4.340 0.001 0.000 0.210 63 L C 2.139 178.654 176.870 -0.593 0.000 1.092 63 L CA 1.398 55.578 54.840 -1.101 0.000 0.759 63 L CB -0.432 40.794 42.059 -1.389 0.000 0.903 63 L HN 0.138 nan 8.230 nan 0.000 0.435 64 E N 0.280 120.131 120.200 -0.581 0.000 2.082 64 E HA -0.238 4.112 4.350 0.001 0.000 0.215 64 E C -0.045 176.388 176.600 -0.278 0.000 1.048 64 E CA 2.588 58.718 56.400 -0.451 0.000 0.869 64 E CB -1.658 27.696 29.700 -0.578 0.000 0.773 64 E HN 0.382 nan 8.360 nan 0.000 0.466 65 P HA -0.069 nan 4.420 nan 0.000 0.216 65 P C 1.839 179.072 177.300 -0.110 0.000 1.153 65 P CA 0.934 63.952 63.100 -0.136 0.000 0.844 65 P CB -0.032 31.606 31.700 -0.103 0.000 0.787 66 V N -0.058 119.784 119.914 -0.120 0.000 2.233 66 V HA -0.229 3.892 4.120 0.001 0.000 0.247 66 V C 2.417 178.486 176.094 -0.043 0.000 1.050 66 V CA 1.776 64.039 62.300 -0.061 0.000 1.010 66 V CB -1.350 30.451 31.823 -0.037 0.000 0.637 66 V HN 0.046 nan 8.190 nan 0.000 0.444 67 L N -0.059 121.113 121.223 -0.085 0.000 2.046 67 L HA -0.109 4.231 4.340 0.001 0.000 0.208 67 L C 2.628 179.458 176.870 -0.067 0.000 1.077 67 L CA 2.261 57.081 54.840 -0.033 0.000 0.747 67 L CB -0.945 41.074 42.059 -0.068 0.000 0.896 67 L HN 0.346 nan 8.230 nan 0.000 0.432 68 S N -0.762 114.873 115.700 -0.108 0.000 2.359 68 S HA -0.274 4.196 4.470 0.001 0.000 0.222 68 S C 2.092 176.617 174.600 -0.124 0.000 1.038 68 S CA 1.859 59.990 58.200 -0.115 0.000 1.051 68 S CB -0.177 62.959 63.200 -0.105 0.000 0.944 68 S HN 0.421 nan 8.310 nan 0.000 0.433 69 K N 0.178 120.525 120.400 -0.089 0.000 2.020 69 K HA -0.149 4.171 4.320 0.001 0.000 0.212 69 K C 2.127 178.654 176.600 -0.121 0.000 1.050 69 K CA 1.986 58.225 56.287 -0.080 0.000 0.929 69 K CB -0.742 31.736 32.500 -0.036 0.000 0.714 69 K HN 0.570 nan 8.250 nan 0.000 0.443 70 H N -0.196 118.754 119.070 -0.200 0.000 2.352 70 H HA -0.063 4.493 4.556 0.001 0.000 0.299 70 H C 1.611 176.555 175.328 -0.640 0.000 1.097 70 H CA 1.947 57.839 56.048 -0.261 0.000 1.311 70 H CB -0.305 29.376 29.762 -0.134 0.000 1.377 70 H HN 0.248 nan 8.280 nan 0.000 0.504 71 A N 0.834 123.149 122.820 -0.842 0.000 2.024 71 A HA -0.178 4.142 4.320 0.001 0.000 0.220 71 A C 2.173 179.191 177.584 -0.944 0.000 1.164 71 A CA 1.659 52.737 52.037 -1.597 0.000 0.643 71 A CB -0.367 18.239 19.000 -0.656 0.000 0.806 71 A HN 0.510 nan 8.150 nan 0.000 0.451 72 K N 0.322 120.430 120.400 -0.486 0.000 2.362 72 K HA -0.065 4.255 4.320 0.001 0.000 0.200 72 K C 1.587 178.057 176.600 -0.216 0.000 1.046 72 K CA 1.241 57.376 56.287 -0.254 0.000 0.952 72 K CB -0.098 32.309 32.500 -0.155 0.000 0.753 72 K HN 0.638 nan 8.250 nan 0.000 0.466 73 S N 0.015 115.519 115.700 -0.326 0.000 2.572 73 S HA 0.143 4.614 4.470 0.001 0.000 0.228 73 S C 0.209 174.770 174.600 -0.066 0.000 0.963 73 S CA -0.694 57.395 58.200 -0.186 0.000 0.939 73 S CB -0.136 62.953 63.200 -0.184 0.000 0.804 73 S HN -0.083 nan 8.310 nan 0.000 0.480 74 F N 3.764 123.624 119.950 -0.149 0.000 2.529 74 F HA 0.380 4.907 4.527 0.000 0.000 0.365 74 F C 1.238 177.009 175.800 -0.048 0.000 1.102 74 F CA -1.577 56.362 58.000 -0.102 0.000 1.271 74 F CB 0.302 39.265 39.000 -0.061 0.000 1.120 74 F HN 0.095 nan 8.300 nan 0.000 0.579 75 K N 2.394 122.887 120.400 0.155 0.000 2.229 75 K HA -0.038 4.282 4.320 0.001 0.000 0.250 75 K C 0.813 177.466 176.600 0.090 0.000 1.016 75 K CA -0.194 56.141 56.287 0.081 0.000 0.866 75 K CB 0.408 32.930 32.500 0.038 0.000 1.028 75 K HN 0.490 nan 8.250 nan 0.000 0.514 76 D N 1.321 121.756 120.400 0.058 0.000 2.264 76 D HA -0.143 4.497 4.640 0.001 0.000 0.208 76 D C 0.925 177.259 176.300 0.057 0.000 0.966 76 D CA 1.144 55.176 54.000 0.054 0.000 0.864 76 D CB -0.144 40.674 40.800 0.030 0.000 0.933 76 D HN 0.582 nan 8.370 nan 0.000 0.499 77 D N -0.102 120.325 120.400 0.045 0.000 2.325 77 D HA -0.006 4.635 4.640 0.001 0.000 0.234 77 D C 0.451 176.786 176.300 0.058 0.000 1.122 77 D CA -0.116 53.910 54.000 0.044 0.000 0.850 77 D CB -0.092 40.718 40.800 0.017 0.000 0.921 77 D HN 0.168 nan 8.370 nan 0.000 0.513 78 M N 0.847 120.492 119.600 0.075 0.000 2.371 78 M HA 0.443 4.923 4.480 0.001 0.000 0.287 78 M C -2.189 174.189 176.300 0.130 0.000 1.149 78 M CA -0.794 54.479 55.300 -0.045 0.000 0.929 78 M CB 2.128 34.536 32.600 -0.320 0.000 1.683 78 M HN 0.032 nan 8.290 nan 0.000 0.470 79 Y N 2.517 122.769 120.300 -0.080 0.000 2.625 79 Y HA 0.779 5.330 4.550 0.001 0.000 0.338 79 Y C -2.262 173.745 175.900 0.179 0.000 1.123 79 Y CA -1.527 56.660 58.100 0.145 0.000 1.046 79 Y CB 1.125 39.628 38.460 0.071 0.000 1.299 79 Y HN 0.620 nan 8.280 nan 0.000 0.464 80 L N 3.498 124.919 121.223 0.330 0.000 2.289 80 L HA 0.606 4.947 4.340 0.001 0.000 0.285 80 L C -0.506 176.444 176.870 0.134 0.000 1.049 80 L CA -0.642 54.306 54.840 0.179 0.000 0.804 80 L CB 1.171 43.336 42.059 0.176 0.000 1.195 80 L HN 0.864 nan 8.230 nan 0.000 0.428 81 R N 3.010 123.514 120.500 0.008 0.000 2.534 81 R HA 0.695 5.036 4.340 0.001 0.000 0.301 81 R C -1.338 174.926 176.300 -0.060 0.000 0.961 81 R CA -0.236 55.876 56.100 0.020 0.000 0.871 81 R CB 1.445 31.751 30.300 0.010 0.000 1.170 81 R HN 0.829 nan 8.270 nan 0.000 0.446 82 T N 0.652 115.183 114.554 -0.038 0.000 2.863 82 T HA 0.526 4.877 4.350 0.001 0.000 0.285 82 T C -0.795 173.927 174.700 0.037 0.000 1.009 82 T CA -0.913 61.170 62.100 -0.028 0.000 0.989 82 T CB 2.058 70.877 68.868 -0.081 0.000 1.004 82 T HN 0.479 nan 8.240 nan 0.000 0.455 83 E N 1.532 121.728 120.200 -0.006 0.000 2.292 83 E HA 0.236 4.587 4.350 0.001 0.000 0.272 83 E C -1.057 175.419 176.600 -0.207 0.000 0.881 83 E CA -0.750 55.596 56.400 -0.091 0.000 0.754 83 E CB 1.791 31.297 29.700 -0.324 0.000 1.201 83 E HN 0.752 nan 8.360 nan 0.000 0.425 84 H N 2.137 120.921 119.070 -0.476 0.000 2.646 84 H HA 0.198 4.754 4.556 0.001 0.000 0.325 84 H C 0.106 175.159 175.328 -0.458 0.000 1.075 84 H CA -0.291 55.206 56.048 -0.917 0.000 1.421 84 H CB 1.002 30.278 29.762 -0.810 0.000 1.461 84 H HN 0.338 nan 8.280 nan 0.000 0.525 85 V N 3.287 122.874 119.914 -0.545 0.000 2.963 85 V HA 0.244 4.364 4.120 0.001 0.000 0.306 85 V C 0.134 176.060 176.094 -0.280 0.000 1.077 85 V CA -0.599 61.440 62.300 -0.435 0.000 1.124 85 V CB 1.026 32.264 31.823 -0.976 0.000 0.987 85 V HN 0.423 nan 8.190 nan 0.000 0.487 86 V N 4.763 124.526 119.914 -0.251 0.000 2.398 86 V HA 0.285 4.406 4.120 0.001 0.000 0.282 86 V C -0.228 175.868 176.094 0.003 0.000 1.014 86 V CA -0.230 62.014 62.300 -0.093 0.000 0.838 86 V CB 1.222 33.044 31.823 -0.002 0.000 1.018 86 V HN 1.063 nan 8.190 nan 0.000 0.432 87 W N 3.257 124.608 121.300 0.084 0.000 3.211 87 W HA 0.289 4.950 4.660 0.000 0.000 0.292 87 W C 0.846 177.374 176.519 0.015 0.000 1.268 87 W CA -0.020 57.347 57.345 0.037 0.000 1.702 87 W CB 0.371 29.844 29.460 0.023 0.000 1.092 87 W HN 0.680 nan 8.180 nan 0.000 0.643 88 Q N -2.116 117.808 119.800 0.206 0.000 2.578 88 Q HA 0.234 4.574 4.340 0.001 0.000 0.284 88 Q C 0.550 176.597 176.000 0.078 0.000 0.960 88 Q CA -0.770 55.104 55.803 0.119 0.000 0.809 88 Q CB 1.695 30.492 28.738 0.098 0.000 1.462 88 Q HN -0.223 nan 8.270 nan 0.000 0.392 89 K N 0.479 120.911 120.400 0.054 0.000 2.127 89 K HA -0.258 4.063 4.320 0.001 0.000 0.208 89 K C 0.949 177.570 176.600 0.034 0.000 1.047 89 K CA 2.447 58.757 56.287 0.038 0.000 0.927 89 K CB 0.127 32.645 32.500 0.029 0.000 0.716 89 K HN 0.620 nan 8.250 nan 0.000 0.450 90 E N 0.112 120.334 120.200 0.037 0.000 2.204 90 E HA -0.142 4.208 4.350 0.001 0.000 0.195 90 E C 1.722 178.344 176.600 0.037 0.000 0.990 90 E CA 1.236 57.656 56.400 0.034 0.000 0.821 90 E CB -0.031 29.686 29.700 0.027 0.000 0.750 90 E HN 0.348 nan 8.360 nan 0.000 0.477 91 M N -0.157 119.471 119.600 0.047 0.000 2.562 91 M HA -0.007 4.473 4.480 0.001 0.000 0.257 91 M C 1.629 177.914 176.300 -0.025 0.000 1.099 91 M CA 0.527 55.855 55.300 0.045 0.000 1.099 91 M CB 0.042 32.703 32.600 0.101 0.000 1.427 91 M HN 0.156 nan 8.290 nan 0.000 0.489 92 L N -0.278 120.941 121.223 -0.007 0.000 2.079 92 L HA -0.232 4.108 4.340 0.001 0.000 0.210 92 L C 2.319 179.173 176.870 -0.027 0.000 1.081 92 L CA 1.373 56.198 54.840 -0.025 0.000 0.752 92 L CB -0.846 41.208 42.059 -0.009 0.000 0.896 92 L HN 0.319 nan 8.230 nan 0.000 0.433 93 T N 0.119 114.687 114.554 0.023 0.000 2.759 93 T HA -0.182 4.168 4.350 0.001 0.000 0.269 93 T C 1.906 176.650 174.700 0.073 0.000 1.042 93 T CA 1.192 63.365 62.100 0.123 0.000 1.140 93 T CB -0.164 68.781 68.868 0.129 0.000 0.864 93 T HN 0.241 nan 8.240 nan 0.000 0.455 94 L N 0.467 121.631 121.223 -0.098 0.000 2.109 94 L HA 0.062 4.402 4.340 0.001 0.000 0.207 94 L C 3.031 179.614 176.870 -0.478 0.000 1.086 94 L CA 0.940 55.608 54.840 -0.287 0.000 0.760 94 L CB -0.620 41.170 42.059 -0.448 0.000 0.910 94 L HN 0.228 nan 8.230 nan 0.000 0.437 95 A N 0.103 122.647 122.820 -0.460 0.000 1.930 95 A HA -0.160 4.161 4.320 0.001 0.000 0.217 95 A C 2.387 179.926 177.584 -0.076 0.000 1.175 95 A CA 1.112 52.985 52.037 -0.273 0.000 0.627 95 A CB -0.379 18.531 19.000 -0.149 0.000 0.815 95 A HN 0.278 nan 8.150 nan 0.000 0.443 96 R N -1.138 119.337 120.500 -0.042 0.000 2.081 96 R HA -0.116 4.224 4.340 0.001 0.000 0.235 96 R C 2.120 178.503 176.300 0.137 0.000 1.131 96 R CA 1.474 57.566 56.100 -0.013 0.000 0.960 96 R CB -0.518 29.686 30.300 -0.160 0.000 0.856 96 R HN 0.510 nan 8.270 nan 0.000 0.436 97 L N 0.746 122.104 121.223 0.225 0.000 2.017 97 L HA -0.081 4.260 4.340 0.001 0.000 0.208 97 L C 2.233 179.239 176.870 0.226 0.000 1.073 97 L CA 2.002 56.985 54.840 0.240 0.000 0.745 97 L CB -0.718 41.408 42.059 0.111 0.000 0.894 97 L HN 0.111 nan 8.230 nan 0.000 0.432 98 A N -0.239 122.745 122.820 0.273 0.000 1.883 98 A HA -0.176 4.145 4.320 0.001 0.000 0.217 98 A C 2.469 180.178 177.584 0.210 0.000 1.186 98 A CA 2.203 54.452 52.037 0.353 0.000 0.624 98 A CB -1.306 17.850 19.000 0.260 0.000 0.822 98 A HN 0.622 nan 8.150 nan 0.000 0.444 99 A N -0.308 122.590 122.820 0.131 0.000 1.898 99 A HA 0.184 4.505 4.320 0.001 0.000 0.216 99 A C 2.518 180.162 177.584 0.099 0.000 1.181 99 A CA 2.051 54.144 52.037 0.092 0.000 0.620 99 A CB -1.055 17.974 19.000 0.048 0.000 0.819 99 A HN 1.131 nan 8.150 nan 0.000 0.442 100 A N -0.509 122.386 122.820 0.125 0.000 1.908 100 A HA -0.060 4.260 4.320 0.001 0.000 0.218 100 A C 2.241 179.902 177.584 0.128 0.000 1.181 100 A CA 1.937 54.056 52.037 0.137 0.000 0.627 100 A CB -0.957 18.169 19.000 0.209 0.000 0.818 100 A HN 0.395 nan 8.150 nan 0.000 0.445 101 V N 0.476 120.472 119.914 0.137 0.000 2.295 101 V HA -0.232 3.888 4.120 0.001 0.000 0.246 101 V C 2.185 178.330 176.094 0.086 0.000 1.049 101 V CA 2.295 64.659 62.300 0.108 0.000 1.024 101 V CB -0.746 31.146 31.823 0.116 0.000 0.648 101 V HN 0.510 nan 8.190 nan 0.000 0.447 102 D N -0.440 120.015 120.400 0.092 0.000 2.144 102 D HA -0.150 4.490 4.640 0.001 0.000 0.199 102 D C 2.178 178.511 176.300 0.055 0.000 0.984 102 D CA 1.438 55.478 54.000 0.067 0.000 0.834 102 D CB -0.151 40.690 40.800 0.069 0.000 0.955 102 D HN 0.389 nan 8.370 nan 0.000 0.465 103 M N -0.065 119.572 119.600 0.061 0.000 2.123 103 M HA -0.053 4.428 4.480 0.001 0.000 0.263 103 M C 2.017 178.347 176.300 0.050 0.000 1.069 103 M CA 1.573 56.904 55.300 0.050 0.000 1.133 103 M CB 0.109 32.740 32.600 0.051 0.000 1.356 103 M HN -0.030 nan 8.290 nan 0.000 0.415 104 A N -1.055 121.804 122.820 0.065 0.000 2.259 104 A HA 0.574 4.894 4.320 0.001 0.000 0.213 104 A C 1.385 179.012 177.584 0.070 0.000 1.209 104 A CA 0.461 52.537 52.037 0.065 0.000 0.910 104 A CB 0.186 19.232 19.000 0.077 0.000 0.946 104 A HN 0.367 nan 8.150 nan 0.000 0.497 105 A N -0.596 122.268 122.820 0.073 0.000 2.705 105 A HA 0.665 4.986 4.320 0.001 0.000 0.294 105 A C 1.412 179.021 177.584 0.041 0.000 1.039 105 A CA 0.718 52.797 52.037 0.070 0.000 1.005 105 A CB -0.550 18.504 19.000 0.091 0.000 1.192 105 A HN 0.766 nan 8.150 nan 0.000 0.513 106 A N 0.175 123.017 122.820 0.037 0.000 1.933 106 A HA -0.134 4.186 4.320 0.001 0.000 0.218 106 A C 1.481 179.076 177.584 0.018 0.000 1.175 106 A CA 1.940 53.993 52.037 0.026 0.000 0.628 106 A CB -0.235 18.779 19.000 0.024 0.000 0.814 106 A HN 0.415 nan 8.150 nan 0.000 0.444 107 D N -0.446 119.967 120.400 0.021 0.000 2.323 107 D HA -0.010 4.630 4.640 0.001 0.000 0.209 107 D C 1.315 177.627 176.300 0.019 0.000 0.973 107 D CA 1.282 55.292 54.000 0.017 0.000 0.874 107 D CB 0.019 40.830 40.800 0.018 0.000 0.930 107 D HN 0.548 nan 8.370 nan 0.000 0.521 108 S N -0.843 114.872 115.700 0.025 0.000 2.741 108 S HA 0.200 4.670 4.470 0.001 0.000 0.247 108 S C 1.241 175.838 174.600 -0.004 0.000 1.050 108 S CA -0.645 57.572 58.200 0.027 0.000 1.025 108 S CB 0.813 64.050 63.200 0.062 0.000 0.897 108 S HN -0.042 nan 8.310 nan 0.000 0.508 109 K N 1.775 122.170 120.400 -0.009 0.000 2.097 109 K HA -0.135 4.186 4.320 0.001 0.000 0.206 109 K C 0.910 177.493 176.600 -0.028 0.000 1.049 109 K CA 1.744 58.016 56.287 -0.026 0.000 0.933 109 K CB -0.147 32.349 32.500 -0.008 0.000 0.717 109 K HN 0.274 nan 8.250 nan 0.000 0.442 110 D N 0.266 120.659 120.400 -0.012 0.000 2.104 110 D HA -0.160 4.480 4.640 0.001 0.000 0.194 110 D C 1.923 178.236 176.300 0.020 0.000 0.994 110 D CA 1.225 55.224 54.000 -0.001 0.000 0.830 110 D CB -0.192 40.606 40.800 -0.004 0.000 0.959 110 D HN 0.042 nan 8.370 nan 0.000 0.452 111 V N 1.305 121.238 119.914 0.032 0.000 2.323 111 V HA -0.178 3.942 4.120 0.001 0.000 0.244 111 V C 2.528 178.658 176.094 0.060 0.000 1.041 111 V CA 1.652 64.021 62.300 0.114 0.000 1.025 111 V CB -0.797 31.109 31.823 0.138 0.000 0.656 111 V HN 0.169 nan 8.190 nan 0.000 0.451 112 A N 0.444 123.104 122.820 -0.267 0.000 1.883 112 A HA -0.266 4.055 4.320 0.001 0.000 0.217 112 A C 2.074 179.424 177.584 -0.390 0.000 1.186 112 A CA 2.343 53.862 52.037 -0.863 0.000 0.624 112 A CB -0.769 17.713 19.000 -0.862 0.000 0.822 112 A HN 0.564 nan 8.150 nan 0.000 0.444 113 N N -0.225 118.402 118.700 -0.121 0.000 2.120 113 N HA -0.119 4.622 4.740 0.001 0.000 0.188 113 N C 2.061 177.699 175.510 0.214 0.000 1.024 113 N CA 1.499 54.592 53.050 0.070 0.000 0.852 113 N CB -0.489 38.113 38.487 0.192 0.000 1.003 113 N HN 0.466 nan 8.380 nan 0.000 0.424 114 S N -0.082 115.713 115.700 0.158 0.000 2.374 114 S HA -0.180 4.290 4.470 0.001 0.000 0.227 114 S C 1.712 176.363 174.600 0.086 0.000 1.037 114 S CA 1.192 59.462 58.200 0.116 0.000 1.024 114 S CB -0.340 62.858 63.200 -0.004 0.000 0.861 114 S HN 0.457 nan 8.310 nan 0.000 0.456 115 H N 0.103 119.246 119.070 0.121 0.000 2.428 115 H HA 0.094 4.651 4.556 0.001 0.000 0.296 115 H C 2.206 177.693 175.328 0.265 0.000 1.062 115 H CA 1.460 57.662 56.048 0.258 0.000 1.350 115 H CB -0.133 29.861 29.762 0.387 0.000 1.403 115 H HN 0.443 nan 8.280 nan 0.000 0.533 116 I N 0.158 120.813 120.570 0.143 0.000 2.163 116 I HA -0.257 3.914 4.170 0.001 0.000 0.240 116 I C 2.125 178.092 176.117 -0.249 0.000 1.081 116 I CA 1.085 62.209 61.300 -0.295 0.000 1.353 116 I CB -0.390 37.134 38.000 -0.793 0.000 1.054 116 I HN 0.008 nan 8.210 nan 0.000 0.407 117 F N 1.284 121.213 119.950 -0.036 0.000 2.095 117 F HA -0.298 4.230 4.527 0.001 0.000 0.298 117 F C 2.286 178.080 175.800 -0.010 0.000 1.104 117 F CA 2.185 60.205 58.000 0.032 0.000 1.232 117 F CB -0.720 38.303 39.000 0.037 0.000 0.987 117 F HN 0.141 nan 8.300 nan 0.000 0.475 118 D N -0.400 120.113 120.400 0.189 0.000 2.117 118 D HA -0.157 4.483 4.640 0.001 0.000 0.197 118 D C 2.196 178.544 176.300 0.080 0.000 0.987 118 D CA 1.258 55.327 54.000 0.115 0.000 0.829 118 D CB -0.177 40.671 40.800 0.080 0.000 0.961 118 D HN 0.170 nan 8.370 nan 0.000 0.460 119 A N -0.221 122.621 122.820 0.037 0.000 1.933 119 A HA -0.151 4.170 4.320 0.001 0.000 0.218 119 A C 2.224 179.742 177.584 -0.110 0.000 1.175 119 A CA 1.421 53.414 52.037 -0.073 0.000 0.628 119 A CB -0.426 18.327 19.000 -0.411 0.000 0.814 119 A HN 0.296 nan 8.150 nan 0.000 0.444 120 M N -1.431 118.115 119.600 -0.089 0.000 2.276 120 M HA -0.020 4.460 4.480 0.001 0.000 0.262 120 M C 2.120 178.452 176.300 0.055 0.000 1.098 120 M CA 1.020 56.304 55.300 -0.027 0.000 1.167 120 M CB -0.363 32.240 32.600 0.005 0.000 1.337 120 M HN 0.194 nan 8.290 nan 0.000 0.446 121 V N 1.187 121.160 119.914 0.099 0.000 2.358 121 V HA -0.230 3.891 4.120 0.001 0.000 0.246 121 V C 1.489 177.627 176.094 0.072 0.000 1.047 121 V CA 1.968 64.329 62.300 0.102 0.000 1.035 121 V CB -0.911 30.977 31.823 0.108 0.000 0.658 121 V HN 0.514 nan 8.190 nan 0.000 0.452 122 N N -0.805 117.936 118.700 0.068 0.000 2.428 122 N HA -0.029 4.711 4.740 0.001 0.000 0.181 122 N C 1.728 177.270 175.510 0.054 0.000 1.028 122 N CA 0.386 53.473 53.050 0.063 0.000 0.877 122 N CB 0.077 38.605 38.487 0.068 0.000 1.064 122 N HN 0.444 nan 8.380 nan 0.000 0.434 123 Q N 0.651 120.481 119.800 0.050 0.000 2.425 123 Q HA 0.138 4.479 4.340 0.001 0.000 0.204 123 Q C -0.295 175.721 176.000 0.026 0.000 0.933 123 Q CA 0.264 56.095 55.803 0.046 0.000 0.939 123 Q CB 0.546 29.323 28.738 0.065 0.000 1.044 123 Q HN 0.066 nan 8.270 nan 0.000 0.513 124 K N -0.310 120.100 120.400 0.018 0.000 3.209 124 K HA -0.204 4.116 4.320 0.001 0.000 0.289 124 K C -0.338 176.254 176.600 -0.012 0.000 1.191 124 K CA 0.729 57.023 56.287 0.011 0.000 0.851 124 K CB -2.588 29.924 32.500 0.020 0.000 1.242 124 K HN 0.361 nan 8.250 nan 0.000 0.480 125 I N 1.351 121.893 120.570 -0.047 0.000 2.648 125 I HA -0.017 4.153 4.170 0.001 0.000 0.284 125 I C 1.334 177.385 176.117 -0.110 0.000 1.153 125 I CA 0.174 61.421 61.300 -0.088 0.000 1.426 125 I CB 0.428 38.327 38.000 -0.169 0.000 1.381 125 I HN -0.003 nan 8.210 nan 0.000 0.571 126 K N 6.929 127.282 120.400 -0.079 0.000 2.333 126 K HA 0.228 4.548 4.320 0.001 0.000 0.241 126 K C 0.805 177.352 176.600 -0.089 0.000 1.193 126 K CA -0.180 56.072 56.287 -0.059 0.000 1.142 126 K CB 0.051 32.534 32.500 -0.027 0.000 1.731 126 K HN 0.676 nan 8.250 nan 0.000 0.344 127 L N 1.842 122.975 121.223 -0.150 0.000 2.362 127 L HA -0.178 4.163 4.340 0.001 0.000 0.219 127 L C 2.504 179.314 176.870 -0.100 0.000 1.134 127 L CA 0.650 55.374 54.840 -0.193 0.000 0.807 127 L CB -0.294 41.554 42.059 -0.352 0.000 0.927 127 L HN 0.615 nan 8.230 nan 0.000 0.447 128 Q N 0.123 119.900 119.800 -0.038 0.000 2.436 128 Q HA -0.130 4.210 4.340 0.001 0.000 0.209 128 Q C 0.567 176.570 176.000 0.004 0.000 0.965 128 Q CA 0.675 56.479 55.803 0.001 0.000 0.910 128 Q CB -0.533 28.227 28.738 0.037 0.000 0.980 128 Q HN 0.328 nan 8.270 nan 0.000 0.491 129 N N 2.476 121.169 118.700 -0.012 0.000 2.415 129 N HA 0.117 4.857 4.740 0.001 0.000 0.246 129 N C -2.065 173.439 175.510 -0.010 0.000 1.078 129 N CA -2.019 51.030 53.050 -0.002 0.000 0.942 129 N CB 1.516 39.999 38.487 -0.006 0.000 1.140 129 N HN -0.148 nan 8.380 nan 0.000 0.501 130 P HA -0.187 nan 4.420 nan 0.000 0.217 130 P C 0.980 178.264 177.300 -0.027 0.000 1.151 130 P CA 1.232 64.335 63.100 0.005 0.000 0.849 130 P CB 0.389 32.148 31.700 0.097 0.000 0.787 131 E N -0.340 119.860 120.200 -0.001 0.000 2.046 131 E HA -0.123 4.228 4.350 0.001 0.000 0.190 131 E C 1.816 178.415 176.600 -0.001 0.000 0.982 131 E CA 1.066 57.466 56.400 0.001 0.000 0.800 131 E CB -0.355 29.352 29.700 0.011 0.000 0.756 131 E HN -0.063 nan 8.360 nan 0.000 0.449 132 V N 1.661 121.574 119.914 -0.000 0.000 2.287 132 V HA -0.276 3.845 4.120 0.001 0.000 0.248 132 V C 2.531 178.641 176.094 0.027 0.000 1.053 132 V CA 1.704 64.011 62.300 0.012 0.000 1.027 132 V CB -0.676 31.140 31.823 -0.011 0.000 0.646 132 V HN 0.353 nan 8.190 nan 0.000 0.447 133 L N 0.248 121.453 121.223 -0.030 0.000 2.017 133 L HA -0.175 4.165 4.340 0.001 0.000 0.208 133 L C 2.395 179.266 176.870 0.002 0.000 1.073 133 L CA 2.025 56.840 54.840 -0.042 0.000 0.745 133 L CB -0.768 41.176 42.059 -0.191 0.000 0.894 133 L HN 0.211 nan 8.230 nan 0.000 0.432 134 K N -0.519 119.835 120.400 -0.077 0.000 2.097 134 K HA -0.228 4.093 4.320 0.001 0.000 0.206 134 K C 2.201 178.794 176.600 -0.011 0.000 1.049 134 K CA 1.758 58.003 56.287 -0.070 0.000 0.933 134 K CB -0.203 32.258 32.500 -0.064 0.000 0.717 134 K HN 0.306 nan 8.250 nan 0.000 0.442 135 K N 0.132 120.545 120.400 0.023 0.000 2.002 135 K HA -0.212 4.108 4.320 0.001 0.000 0.209 135 K C 1.971 178.601 176.600 0.051 0.000 1.048 135 K CA 1.591 57.895 56.287 0.029 0.000 0.930 135 K CB -0.259 32.267 32.500 0.044 0.000 0.714 135 K HN 0.218 nan 8.250 nan 0.000 0.438 136 W N 1.661 122.918 121.300 -0.070 0.000 2.317 136 W HA -0.231 4.429 4.660 0.000 0.000 0.318 136 W C 1.559 178.024 176.519 -0.090 0.000 1.227 136 W CA 1.721 59.028 57.345 -0.063 0.000 1.269 136 W CB -0.398 29.034 29.460 -0.047 0.000 1.155 136 W HN 0.072 nan 8.180 nan 0.000 0.484 137 L N 0.311 121.572 121.223 0.064 0.000 2.127 137 L HA -0.167 4.173 4.340 0.001 0.000 0.211 137 L C 2.590 179.266 176.870 -0.324 0.000 1.089 137 L CA 1.510 56.251 54.840 -0.165 0.000 0.757 137 L CB -1.388 40.671 42.059 0.001 0.000 0.899 137 L HN 0.277 nan 8.230 nan 0.000 0.434 138 G N -0.599 108.072 108.800 -0.214 0.000 2.448 138 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 138 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 138 G C 1.335 176.075 174.900 -0.266 0.000 1.135 138 G CA 0.271 45.248 45.100 -0.206 0.000 0.784 138 G HN 0.458 nan 8.290 nan 0.000 0.543 139 E N 0.076 120.083 120.200 -0.322 0.000 2.435 139 E HA 0.050 4.401 4.350 0.001 0.000 0.195 139 E C 0.473 176.807 176.600 -0.443 0.000 1.029 139 E CA -0.114 56.094 56.400 -0.320 0.000 0.865 139 E CB 0.170 29.715 29.700 -0.260 0.000 0.833 139 E HN 0.263 nan 8.360 nan 0.000 0.510 140 Q N 0.552 119.953 119.800 -0.665 0.000 2.311 140 Q HA 0.007 4.348 4.340 0.001 0.000 0.272 140 Q C 0.724 176.355 176.000 -0.614 0.000 1.012 140 Q CA 0.594 55.912 55.803 -0.808 0.000 0.891 140 Q CB 1.501 29.440 28.738 -1.332 0.000 1.201 140 Q HN 0.040 nan 8.270 nan 0.000 0.391 141 T N -0.170 114.104 114.554 -0.466 0.000 2.969 141 T HA 0.201 4.552 4.350 0.001 0.000 0.250 141 T C 1.316 175.857 174.700 -0.264 0.000 1.021 141 T CA 0.729 62.641 62.100 -0.314 0.000 1.003 141 T CB 0.344 69.095 68.868 -0.196 0.000 1.040 141 T HN 0.548 nan 8.240 nan 0.000 0.492 142 A N 0.834 123.474 122.820 -0.299 0.000 2.014 142 A HA 0.416 4.736 4.320 0.001 0.000 0.218 142 A C 0.585 178.162 177.584 -0.011 0.000 1.163 142 A CA 0.553 52.490 52.037 -0.166 0.000 0.652 142 A CB -0.417 18.383 19.000 -0.333 0.000 0.808 142 A HN 0.688 nan 8.150 nan 0.000 0.449 143 F N -3.233 116.560 119.950 -0.262 0.000 2.675 143 F HA 0.655 5.182 4.527 0.000 0.000 0.324 143 F C -0.832 174.876 175.800 -0.154 0.000 1.106 143 F CA -2.320 55.584 58.000 -0.159 0.000 0.970 143 F CB 0.382 39.310 39.000 -0.120 0.000 1.385 143 F HN -0.175 nan 8.300 nan 0.000 0.489 144 D N 0.885 121.236 120.400 -0.081 0.000 2.508 144 D HA 0.236 4.877 4.640 0.001 0.000 0.224 144 D C 1.372 177.520 176.300 -0.254 0.000 1.171 144 D CA 0.356 54.251 54.000 -0.175 0.000 1.006 144 D CB 0.621 41.400 40.800 -0.035 0.000 1.073 144 D HN 0.835 nan 8.370 nan 0.000 0.513 145 G N 2.807 111.242 108.800 -0.608 0.000 2.432 145 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 145 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 145 G C 1.501 176.283 174.900 -0.197 0.000 1.135 145 G CA 0.456 45.247 45.100 -0.514 0.000 0.767 145 G HN 0.404 nan 8.290 nan 0.000 0.550 146 K N 0.063 120.358 120.400 -0.176 0.000 2.103 146 K HA 0.036 4.357 4.320 0.001 0.000 0.204 146 K C 2.378 178.959 176.600 -0.031 0.000 1.052 146 K CA 0.932 57.164 56.287 -0.093 0.000 0.945 146 K CB -0.080 32.363 32.500 -0.094 0.000 0.722 146 K HN 0.203 nan 8.250 nan 0.000 0.443 147 K N 1.103 121.490 120.400 -0.021 0.000 2.057 147 K HA -0.108 4.213 4.320 0.001 0.000 0.206 147 K C 1.941 178.577 176.600 0.061 0.000 1.050 147 K CA 1.008 57.307 56.287 0.021 0.000 0.935 147 K CB 0.097 32.613 32.500 0.025 0.000 0.715 147 K HN -0.078 nan 8.250 nan 0.000 0.439 148 V N 1.788 121.756 119.914 0.090 0.000 2.343 148 V HA -0.247 3.874 4.120 0.001 0.000 0.247 148 V C 2.283 178.463 176.094 0.143 0.000 1.051 148 V CA 1.364 63.751 62.300 0.145 0.000 1.036 148 V CB -0.448 31.519 31.823 0.239 0.000 0.654 148 V HN 0.358 nan 8.190 nan 0.000 0.451 149 L N 1.180 122.459 121.223 0.093 0.000 2.042 149 L HA -0.151 4.189 4.340 0.001 0.000 0.210 149 L C 2.461 179.420 176.870 0.148 0.000 1.076 149 L CA 2.472 57.369 54.840 0.095 0.000 0.749 149 L CB -1.170 40.900 42.059 0.019 0.000 0.893 149 L HN 0.239 nan 8.230 nan 0.000 0.432 150 A N -0.542 122.334 122.820 0.094 0.000 1.883 150 A HA -0.130 4.190 4.320 0.001 0.000 0.217 150 A C 2.471 180.111 177.584 0.093 0.000 1.186 150 A CA 2.129 54.215 52.037 0.081 0.000 0.624 150 A CB -1.230 17.799 19.000 0.048 0.000 0.822 150 A HN 0.605 nan 8.150 nan 0.000 0.444 151 A N -1.360 121.521 122.820 0.102 0.000 1.877 151 A HA -0.154 4.167 4.320 0.001 0.000 0.216 151 A C 2.143 179.789 177.584 0.104 0.000 1.186 151 A CA 1.711 53.801 52.037 0.090 0.000 0.620 151 A CB -1.013 18.043 19.000 0.094 0.000 0.822 151 A HN 0.828 nan 8.150 nan 0.000 0.443 152 Y N 0.908 121.231 120.300 0.037 0.000 2.181 152 Y HA -0.257 4.294 4.550 0.002 0.000 0.284 152 Y C 2.027 177.941 175.900 0.022 0.000 1.179 152 Y CA 2.413 60.533 58.100 0.033 0.000 1.179 152 Y CB -0.155 38.329 38.460 0.041 0.000 0.973 152 Y HN 0.479 nan 8.280 nan 0.000 0.519 153 E N 0.112 120.382 120.200 0.116 0.000 2.435 153 E HA -0.000 4.350 4.350 0.001 0.000 0.195 153 E C 0.783 177.360 176.600 -0.037 0.000 1.029 153 E CA 0.412 56.830 56.400 0.030 0.000 0.865 153 E CB -0.016 29.762 29.700 0.129 0.000 0.833 153 E HN 0.410 nan 8.360 nan 0.000 0.510 154 S N 0.837 116.519 115.700 -0.030 0.000 2.580 154 S HA 0.119 4.590 4.470 0.001 0.000 0.274 154 S C -1.962 172.604 174.600 -0.056 0.000 1.329 154 S CA -1.362 56.822 58.200 -0.027 0.000 1.036 154 S CB 1.336 64.534 63.200 -0.004 0.000 0.919 154 S HN -0.237 nan 8.310 nan 0.000 0.515 155 P HA -0.097 nan 4.420 nan 0.000 0.219 155 P C 1.293 178.571 177.300 -0.038 0.000 1.146 155 P CA 1.156 64.231 63.100 -0.042 0.000 0.808 155 P CB 0.045 31.731 31.700 -0.024 0.000 0.779 156 E N 0.279 120.463 120.200 -0.026 0.000 2.110 156 E HA -0.174 4.177 4.350 0.001 0.000 0.193 156 E C 1.943 178.529 176.600 -0.024 0.000 0.988 156 E CA 1.711 58.102 56.400 -0.016 0.000 0.804 156 E CB -0.293 29.405 29.700 -0.004 0.000 0.745 156 E HN 0.255 nan 8.360 nan 0.000 0.458 157 S N -0.122 115.553 115.700 -0.042 0.000 2.402 157 S HA -0.207 4.264 4.470 0.001 0.000 0.229 157 S C 2.073 176.624 174.600 -0.081 0.000 1.021 157 S CA 1.127 59.295 58.200 -0.054 0.000 0.974 157 S CB -0.136 63.018 63.200 -0.077 0.000 0.800 157 S HN 0.214 nan 8.310 nan 0.000 0.484 158 Q N 1.979 121.718 119.800 -0.101 0.000 2.123 158 Q HA 0.247 4.587 4.340 0.001 0.000 0.199 158 Q C 2.162 178.134 176.000 -0.048 0.000 0.966 158 Q CA 1.671 57.418 55.803 -0.093 0.000 0.845 158 Q CB -0.987 27.693 28.738 -0.098 0.000 0.907 158 Q HN 0.630 nan 8.270 nan 0.000 0.439 159 A N 0.699 123.499 122.820 -0.033 0.000 1.883 159 A HA -0.225 4.095 4.320 0.001 0.000 0.217 159 A C 2.120 179.702 177.584 -0.002 0.000 1.186 159 A CA 1.684 53.714 52.037 -0.013 0.000 0.624 159 A CB -0.534 18.462 19.000 -0.007 0.000 0.822 159 A HN 0.417 nan 8.150 nan 0.000 0.444 160 R N -0.619 119.879 120.500 -0.003 0.000 2.073 160 R HA -0.102 4.239 4.340 0.001 0.000 0.234 160 R C 2.511 178.816 176.300 0.009 0.000 1.134 160 R CA 1.275 57.380 56.100 0.009 0.000 0.952 160 R CB -0.544 29.764 30.300 0.013 0.000 0.850 160 R HN 0.517 nan 8.270 nan 0.000 0.433 161 A N 1.585 124.399 122.820 -0.011 0.000 1.940 161 A HA -0.201 4.119 4.320 0.001 0.000 0.219 161 A C 1.572 179.156 177.584 -0.000 0.000 1.176 161 A CA 1.810 53.836 52.037 -0.017 0.000 0.631 161 A CB -0.385 18.587 19.000 -0.047 0.000 0.814 161 A HN 0.191 nan 8.150 nan 0.000 0.446 162 D N -0.485 119.916 120.400 0.001 0.000 2.144 162 D HA -0.140 4.501 4.640 0.001 0.000 0.199 162 D C 1.920 178.241 176.300 0.035 0.000 0.984 162 D CA 1.689 55.697 54.000 0.014 0.000 0.834 162 D CB -0.150 40.655 40.800 0.008 0.000 0.955 162 D HN 0.462 nan 8.370 nan 0.000 0.465 163 K N 0.593 121.018 120.400 0.041 0.000 2.097 163 K HA -0.001 4.319 4.320 0.001 0.000 0.205 163 K C 2.073 178.731 176.600 0.097 0.000 1.050 163 K CA 0.805 57.132 56.287 0.067 0.000 0.938 163 K CB -0.246 32.291 32.500 0.062 0.000 0.718 163 K HN 0.064 nan 8.250 nan 0.000 0.442 164 M N 0.276 119.924 119.600 0.080 0.000 2.108 164 M HA -0.210 4.270 4.480 0.001 0.000 0.261 164 M C 2.476 178.848 176.300 0.120 0.000 1.066 164 M CA 1.974 57.339 55.300 0.108 0.000 1.107 164 M CB -0.385 32.249 32.600 0.056 0.000 1.356 164 M HN 0.331 nan 8.290 nan 0.000 0.406 165 Q N 0.651 120.495 119.800 0.074 0.000 2.050 165 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 165 Q C 2.086 178.139 176.000 0.088 0.000 0.980 165 Q CA 1.500 57.344 55.803 0.068 0.000 0.840 165 Q CB -0.119 28.647 28.738 0.046 0.000 0.898 165 Q HN 0.406 nan 8.270 nan 0.000 0.424 166 E N 0.569 120.822 120.200 0.089 0.000 2.085 166 E HA -0.204 4.146 4.350 0.001 0.000 0.194 166 E C 2.073 178.757 176.600 0.139 0.000 0.994 166 E CA 1.218 57.671 56.400 0.088 0.000 0.801 166 E CB -0.223 29.524 29.700 0.078 0.000 0.743 166 E HN 0.497 nan 8.360 nan 0.000 0.453 167 L N 0.376 121.736 121.223 0.227 0.000 2.046 167 L HA -0.176 4.165 4.340 0.001 0.000 0.208 167 L C 2.738 179.778 176.870 0.284 0.000 1.077 167 L CA 1.707 56.784 54.840 0.394 0.000 0.747 167 L CB -0.745 41.604 42.059 0.484 0.000 0.896 167 L HN 0.135 nan 8.230 nan 0.000 0.432 168 T N -0.448 114.204 114.554 0.162 0.000 2.652 168 T HA -0.214 4.137 4.350 0.001 0.000 0.267 168 T C 1.734 176.487 174.700 0.089 0.000 1.039 168 T CA 1.751 63.882 62.100 0.052 0.000 1.153 168 T CB -0.213 68.692 68.868 0.062 0.000 0.863 168 T HN 0.434 nan 8.240 nan 0.000 0.428 169 E N 0.434 120.689 120.200 0.091 0.000 2.046 169 E HA -0.068 4.283 4.350 0.001 0.000 0.190 169 E C 2.552 179.144 176.600 -0.013 0.000 0.982 169 E CA 1.256 57.689 56.400 0.055 0.000 0.800 169 E CB -0.322 29.405 29.700 0.045 0.000 0.756 169 E HN 0.328 nan 8.360 nan 0.000 0.449 170 T N 0.771 115.290 114.554 -0.059 0.000 2.684 170 T HA -0.137 4.214 4.350 0.001 0.000 0.267 170 T C 1.125 175.581 174.700 -0.406 0.000 1.036 170 T CA 1.231 63.166 62.100 -0.275 0.000 1.148 170 T CB -0.232 68.383 68.868 -0.421 0.000 0.863 170 T HN 0.087 nan 8.240 nan 0.000 0.436 171 F N 1.088 121.034 119.950 -0.007 0.000 2.693 171 F HA 0.302 4.829 4.527 0.001 0.000 0.303 171 F C 0.949 176.717 175.800 -0.053 0.000 1.097 171 F CA -0.411 57.573 58.000 -0.027 0.000 1.330 171 F CB -0.523 38.461 39.000 -0.025 0.000 1.067 171 F HN 0.071 nan 8.300 nan 0.000 0.565 172 Q N 0.794 120.632 119.800 0.063 0.000 2.451 172 Q HA -0.194 4.147 4.340 0.001 0.000 0.305 172 Q C -0.533 175.493 176.000 0.044 0.000 1.345 172 Q CA 0.008 55.837 55.803 0.044 0.000 0.854 172 Q CB -1.596 27.155 28.738 0.023 0.000 1.162 172 Q HN 0.234 nan 8.270 nan 0.000 0.440 173 I N 2.090 122.664 120.570 0.008 0.000 2.574 173 I HA -0.039 4.131 4.170 0.001 0.000 0.291 173 I C 1.185 177.458 176.117 0.260 0.000 1.131 173 I CA 0.679 61.968 61.300 -0.018 0.000 1.352 173 I CB -0.159 37.600 38.000 -0.401 0.000 1.431 173 I HN 0.272 nan 8.210 nan 0.000 0.543 174 D N 3.056 123.547 120.400 0.151 0.000 2.398 174 D HA 0.256 4.897 4.640 0.001 0.000 0.210 174 D C 0.650 176.945 176.300 -0.009 0.000 1.094 174 D CA -0.112 53.881 54.000 -0.011 0.000 0.839 174 D CB 0.678 41.404 40.800 -0.124 0.000 0.963 174 D HN 0.477 nan 8.370 nan 0.000 0.506 175 G N -0.584 108.395 108.800 0.298 0.000 2.696 175 G HA2 0.585 4.545 3.960 0.001 0.000 0.295 175 G HA3 0.585 4.545 3.960 0.001 0.000 0.295 175 G C -1.094 174.088 174.900 0.470 0.000 1.398 175 G CA -0.741 44.564 45.100 0.341 0.000 0.920 175 G HN 0.167 nan 8.290 nan 0.000 0.492 176 T N -0.337 114.498 114.554 0.468 0.000 2.886 176 T HA 0.779 5.130 4.350 0.001 0.000 0.292 176 T C -3.011 171.858 174.700 0.283 0.000 1.012 176 T CA -1.737 60.559 62.100 0.326 0.000 0.982 176 T CB 2.399 71.407 68.868 0.234 0.000 1.018 176 T HN 0.367 nan 8.240 nan 0.000 0.451 177 P HA 0.491 nan 4.420 nan 0.000 0.277 177 P C -0.680 176.774 177.300 0.256 0.000 1.240 177 P CA -0.339 62.850 63.100 0.148 0.000 0.798 177 P CB 0.615 32.273 31.700 -0.070 0.000 0.979 178 T N 1.084 115.816 114.554 0.296 0.000 2.840 178 T HA 0.408 4.759 4.350 0.001 0.000 0.287 178 T C -0.699 174.229 174.700 0.379 0.000 0.991 178 T CA -0.367 61.943 62.100 0.350 0.000 0.964 178 T CB 0.782 69.837 68.868 0.311 0.000 0.954 178 T HN 0.030 nan 8.240 nan 0.000 0.438 179 V N 5.531 125.678 119.914 0.388 0.000 2.409 179 V HA 0.534 4.654 4.120 0.001 0.000 0.291 179 V C -0.560 175.674 176.094 0.234 0.000 1.020 179 V CA -0.880 61.612 62.300 0.320 0.000 0.848 179 V CB 1.454 33.536 31.823 0.432 0.000 0.990 179 V HN 0.712 nan 8.190 nan 0.000 0.430 180 I N 5.304 125.974 120.570 0.167 0.000 2.493 180 I HA 0.562 4.732 4.170 0.001 0.000 0.298 180 I C -0.201 175.938 176.117 0.035 0.000 0.998 180 I CA -0.785 60.581 61.300 0.109 0.000 1.137 180 I CB 1.964 40.022 38.000 0.096 0.000 1.310 180 I HN 0.233 nan 8.210 nan 0.000 0.445 181 V N 3.548 123.484 119.914 0.036 0.000 2.495 181 V HA 0.624 4.744 4.120 0.001 0.000 0.298 181 V C 0.870 176.953 176.094 -0.019 0.000 1.031 181 V CA -0.178 62.116 62.300 -0.010 0.000 0.871 181 V CB 1.184 33.008 31.823 0.002 0.000 0.988 181 V HN 1.079 nan 8.190 nan 0.000 0.432 182 G N 3.325 112.074 108.800 -0.085 0.000 2.155 182 G HA2 -0.039 3.922 3.960 0.001 0.000 0.257 182 G HA3 -0.039 3.922 3.960 0.001 0.000 0.257 182 G C 1.239 176.062 174.900 -0.129 0.000 0.983 182 G CA 0.793 45.840 45.100 -0.088 0.000 0.676 182 G HN 2.327 nan 8.290 nan 0.000 0.528 183 G N -0.992 107.728 108.800 -0.133 0.000 2.212 183 G HA2 -0.339 3.622 3.960 0.001 0.000 0.266 183 G HA3 -0.339 3.622 3.960 0.001 0.000 0.266 183 G C 0.990 175.773 174.900 -0.196 0.000 0.978 183 G CA 1.580 46.588 45.100 -0.153 0.000 0.632 183 G HN 1.005 nan 8.290 nan 0.000 0.537 184 K N -1.431 118.784 120.400 -0.307 0.000 2.387 184 K HA 0.298 4.619 4.320 0.001 0.000 0.197 184 K C -0.239 176.061 176.600 -0.500 0.000 1.127 184 K CA 0.255 56.229 56.287 -0.521 0.000 0.950 184 K CB 0.727 32.650 32.500 -0.961 0.000 1.017 184 K HN 0.335 nan 8.250 nan 0.000 0.519 185 Y N 1.762 122.072 120.300 0.017 0.000 2.328 185 Y HA 0.311 4.862 4.550 0.001 0.000 0.336 185 Y C -0.335 175.609 175.900 0.073 0.000 0.960 185 Y CA -1.383 56.751 58.100 0.056 0.000 1.134 185 Y CB 1.227 39.644 38.460 -0.072 0.000 1.166 185 Y HN -0.241 nan 8.280 nan 0.000 0.464 186 K N 3.336 123.901 120.400 0.275 0.000 2.248 186 K HA 0.504 4.824 4.320 0.001 0.000 0.281 186 K C -0.924 175.789 176.600 0.190 0.000 1.054 186 K CA -0.490 55.920 56.287 0.205 0.000 0.903 186 K CB 0.721 33.328 32.500 0.179 0.000 1.077 186 K HN 0.549 nan 8.250 nan 0.000 0.474 187 V N 4.640 124.617 119.914 0.105 0.000 2.599 187 V HA -0.008 4.113 4.120 0.001 0.000 0.300 187 V C 0.180 176.247 176.094 -0.046 0.000 1.034 187 V CA 0.164 62.421 62.300 -0.072 0.000 1.115 187 V CB 0.790 32.383 31.823 -0.382 0.000 0.934 187 V HN 0.759 nan 8.190 nan 0.000 0.485 188 E N 4.669 124.834 120.200 -0.059 0.000 2.055 188 E HA 0.328 4.678 4.350 0.001 0.000 0.274 188 E C -0.734 175.832 176.600 -0.056 0.000 0.949 188 E CA -0.288 56.117 56.400 0.009 0.000 0.775 188 E CB 1.002 30.713 29.700 0.019 0.000 1.097 188 E HN 0.466 nan 8.360 nan 0.000 0.404 189 F N 1.281 121.271 119.950 0.067 0.000 2.427 189 F HA 0.191 4.718 4.527 0.001 0.000 0.352 189 F C 1.303 177.031 175.800 -0.120 0.000 1.100 189 F CA -0.099 57.902 58.000 0.001 0.000 1.191 189 F CB 1.118 40.154 39.000 0.061 0.000 1.128 189 F HN 0.517 nan 8.300 nan 0.000 0.533 190 A N 2.801 125.634 122.820 0.021 0.000 2.070 190 A HA 0.087 4.407 4.320 0.001 0.000 0.221 190 A C 0.368 177.805 177.584 -0.245 0.000 1.603 190 A CA 0.530 52.512 52.037 -0.092 0.000 0.639 190 A CB -0.313 18.643 19.000 -0.073 0.000 1.235 190 A HN 0.669 nan 8.150 nan 0.000 0.518 191 D N -2.297 117.984 120.400 -0.198 0.000 2.269 191 D HA 0.228 4.868 4.640 0.001 0.000 0.244 191 D C 0.270 176.495 176.300 -0.124 0.000 0.992 191 D CA -0.738 53.054 54.000 -0.348 0.000 0.894 191 D CB 0.690 41.368 40.800 -0.204 0.000 1.248 191 D HN 0.518 nan 8.370 nan 0.000 0.468 192 W N 0.621 121.946 121.300 0.041 0.000 2.338 192 W HA -0.145 4.516 4.660 0.001 0.000 0.304 192 W C 2.055 178.638 176.519 0.107 0.000 1.212 192 W CA 0.454 57.831 57.345 0.052 0.000 1.264 192 W CB -0.235 29.159 29.460 -0.110 0.000 1.142 192 W HN 0.409 nan 8.180 nan 0.000 0.512 193 E N 0.704 121.035 120.200 0.217 0.000 2.023 193 E HA -0.251 4.100 4.350 0.001 0.000 0.196 193 E C 2.329 178.971 176.600 0.070 0.000 1.003 193 E CA 2.364 58.829 56.400 0.108 0.000 0.809 193 E CB -1.074 28.658 29.700 0.054 0.000 0.755 193 E HN 0.197 nan 8.360 nan 0.000 0.449 194 S N -0.078 115.653 115.700 0.053 0.000 2.400 194 S HA -0.133 4.338 4.470 0.001 0.000 0.232 194 S C 2.269 176.878 174.600 0.015 0.000 1.025 194 S CA 1.216 59.427 58.200 0.017 0.000 0.993 194 S CB -1.021 62.176 63.200 -0.004 0.000 0.808 194 S HN 0.325 nan 8.310 nan 0.000 0.478 195 G N 1.927 110.789 108.800 0.103 0.000 2.442 195 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 195 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 195 G C 1.466 176.359 174.900 -0.012 0.000 1.141 195 G CA 1.226 46.330 45.100 0.006 0.000 0.763 195 G HN 0.444 nan 8.290 nan 0.000 0.554 196 M N 0.732 120.342 119.600 0.016 0.000 2.279 196 M HA -0.040 4.441 4.480 0.001 0.000 0.264 196 M C 2.034 178.236 176.300 -0.163 0.000 1.062 196 M CA 0.813 55.985 55.300 -0.213 0.000 1.099 196 M CB -1.378 30.894 32.600 -0.547 0.000 1.394 196 M HN 0.368 nan 8.290 nan 0.000 0.426 197 N N -0.421 118.231 118.700 -0.081 0.000 2.171 197 N HA -0.095 4.645 4.740 0.001 0.000 0.184 197 N C 1.523 177.011 175.510 -0.037 0.000 1.021 197 N CA 1.650 54.682 53.050 -0.031 0.000 0.854 197 N CB -0.143 38.331 38.487 -0.022 0.000 0.994 197 N HN 0.304 nan 8.380 nan 0.000 0.426 198 T N 1.527 116.038 114.554 -0.070 0.000 2.699 198 T HA -0.121 4.229 4.350 0.001 0.000 0.268 198 T C 1.941 176.585 174.700 -0.093 0.000 1.036 198 T CA 0.899 62.941 62.100 -0.096 0.000 1.147 198 T CB -0.301 68.478 68.868 -0.149 0.000 0.862 198 T HN 0.192 nan 8.240 nan 0.000 0.446 199 I N 1.299 121.832 120.570 -0.061 0.000 2.163 199 I HA -0.200 3.970 4.170 0.001 0.000 0.243 199 I C 2.323 178.444 176.117 0.006 0.000 1.085 199 I CA 1.309 62.605 61.300 -0.007 0.000 1.347 199 I CB -0.369 37.691 38.000 0.100 0.000 1.044 199 I HN 0.170 nan 8.210 nan 0.000 0.408 200 D N 0.778 121.217 120.400 0.065 0.000 2.117 200 D HA -0.139 4.502 4.640 0.001 0.000 0.197 200 D C 2.346 178.634 176.300 -0.021 0.000 0.987 200 D CA 1.235 55.275 54.000 0.066 0.000 0.829 200 D CB -0.347 40.534 40.800 0.136 0.000 0.961 200 D HN 0.299 nan 8.370 nan 0.000 0.460 201 L N 0.306 121.500 121.223 -0.048 0.000 2.017 201 L HA -0.139 4.201 4.340 0.001 0.000 0.208 201 L C 2.614 179.390 176.870 -0.156 0.000 1.073 201 L CA 0.689 55.474 54.840 -0.091 0.000 0.745 201 L CB -0.397 41.604 42.059 -0.096 0.000 0.894 201 L HN 0.020 nan 8.230 nan 0.000 0.432 202 L N -0.479 120.626 121.223 -0.196 0.000 2.131 202 L HA -0.213 4.128 4.340 0.001 0.000 0.210 202 L C 2.824 179.599 176.870 -0.159 0.000 1.092 202 L CA 1.095 55.773 54.840 -0.271 0.000 0.759 202 L CB -0.652 41.257 42.059 -0.251 0.000 0.903 202 L HN 0.264 nan 8.230 nan 0.000 0.435 203 A N -0.395 122.355 122.820 -0.118 0.000 1.898 203 A HA -0.205 4.116 4.320 0.001 0.000 0.216 203 A C 1.944 179.476 177.584 -0.086 0.000 1.181 203 A CA 1.719 53.690 52.037 -0.109 0.000 0.620 203 A CB -0.425 18.487 19.000 -0.147 0.000 0.819 203 A HN 0.320 nan 8.150 nan 0.000 0.442 204 D N -0.365 119.986 120.400 -0.081 0.000 2.117 204 D HA -0.163 4.478 4.640 0.001 0.000 0.197 204 D C 1.887 178.146 176.300 -0.068 0.000 0.987 204 D CA 1.607 55.569 54.000 -0.063 0.000 0.829 204 D CB -0.220 40.547 40.800 -0.054 0.000 0.961 204 D HN 0.608 nan 8.370 nan 0.000 0.460 205 K N 0.701 121.038 120.400 -0.106 0.000 2.097 205 K HA -0.109 4.211 4.320 0.001 0.000 0.206 205 K C 1.935 178.507 176.600 -0.046 0.000 1.049 205 K CA 0.846 57.062 56.287 -0.118 0.000 0.933 205 K CB 0.038 32.383 32.500 -0.259 0.000 0.717 205 K HN -0.077 nan 8.250 nan 0.000 0.442 206 V N 1.164 121.066 119.914 -0.019 0.000 2.453 206 V HA -0.156 3.964 4.120 0.001 0.000 0.247 206 V C 2.348 178.444 176.094 0.003 0.000 1.048 206 V CA 1.625 63.945 62.300 0.034 0.000 1.049 206 V CB -0.446 31.394 31.823 0.028 0.000 0.672 206 V HN 0.333 nan 8.190 nan 0.000 0.457 207 R N -0.252 120.237 120.500 -0.019 0.000 2.092 207 R HA -0.117 4.223 4.340 0.001 0.000 0.231 207 R C 2.347 178.642 176.300 -0.009 0.000 1.119 207 R CA 1.251 57.340 56.100 -0.017 0.000 0.970 207 R CB -0.214 30.071 30.300 -0.026 0.000 0.864 207 R HN 0.549 nan 8.270 nan 0.000 0.440 208 E N 0.866 121.059 120.200 -0.012 0.000 2.051 208 E HA -0.205 4.145 4.350 0.001 0.000 0.192 208 E C 1.848 178.450 176.600 0.003 0.000 0.991 208 E CA 1.245 57.641 56.400 -0.007 0.000 0.799 208 E CB -0.099 29.592 29.700 -0.014 0.000 0.748 208 E HN 0.477 nan 8.360 nan 0.000 0.449 209 E N 1.002 121.209 120.200 0.013 0.000 2.085 209 E HA -0.202 4.148 4.350 0.001 0.000 0.194 209 E C 2.158 178.768 176.600 0.018 0.000 0.994 209 E CA 0.898 57.313 56.400 0.025 0.000 0.801 209 E CB -0.144 29.587 29.700 0.051 0.000 0.743 209 E HN 0.319 nan 8.360 nan 0.000 0.453 210 Q N 0.528 120.335 119.800 0.012 0.000 2.291 210 Q HA -0.082 4.259 4.340 0.001 0.000 0.206 210 Q C 0.199 176.203 176.000 0.007 0.000 0.976 210 Q CA 0.797 56.605 55.803 0.009 0.000 0.875 210 Q CB 0.035 28.776 28.738 0.005 0.000 0.927 210 Q HN 0.054 nan 8.270 nan 0.000 0.450 211 K N 0.658 121.061 120.400 0.006 0.000 2.244 211 K HA 0.531 4.851 4.320 0.001 0.000 0.263 211 K C -0.806 175.798 176.600 0.007 0.000 1.103 211 K CA -0.151 56.139 56.287 0.005 0.000 0.966 211 K CB 1.154 33.656 32.500 0.002 0.000 1.429 211 K HN 0.111 nan 8.250 nan 0.000 0.434 212 A N 0.000 122.825 122.820 0.008 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.043 52.037 0.009 0.000 0.836 212 A CB 0.000 19.006 19.000 0.011 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486