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 3lwx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXQSLRSFQ KQNEDNDKRQ QILRSINVNV DATA SEQUENCE SSSEAETKYN ELIKEAFLVN ENGEKVEGDA FATDVVKAAT EHQYPVFVAN DATA SEQUENCE VDGQPKYIXA LHGAGLWGPL WGYISVDSDK NTIYGADFSH QGETPGLGAE DATA SEQUENCE ISKPVFSNEF KGKKIFXSGE FKSVAVVKPG KSVAGQDYVD GISGGTITSK DATA SEQUENCE GVDEXLFNSL SGYVKFLTSQ N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 74 S N 2.628 118.351 115.700 0.039 0.000 2.584 74 S HA 0.155 4.625 4.470 0.001 0.000 0.270 74 S C 1.093 175.736 174.600 0.072 0.000 1.346 74 S CA -0.367 57.857 58.200 0.040 0.000 1.018 74 S CB 0.817 64.038 63.200 0.035 0.000 0.899 74 S HN 0.793 nan 8.310 nan 0.000 0.542 75 L N 1.504 122.764 121.223 0.061 0.000 2.046 75 L HA -0.157 4.184 4.340 0.001 0.000 0.208 75 L C 2.939 179.879 176.870 0.116 0.000 1.077 75 L CA 1.920 56.816 54.840 0.095 0.000 0.747 75 L CB -0.399 41.697 42.059 0.061 0.000 0.896 75 L HN 0.964 nan 8.230 nan 0.000 0.432 76 R N -0.983 119.560 120.500 0.071 0.000 2.115 76 R HA -0.147 4.193 4.340 0.001 0.000 0.230 76 R C 2.287 178.620 176.300 0.055 0.000 1.111 76 R CA 1.520 57.651 56.100 0.052 0.000 0.976 76 R CB -0.833 29.485 30.300 0.029 0.000 0.870 76 R HN 0.314 nan 8.270 nan 0.000 0.445 77 S N 0.078 115.821 115.700 0.072 0.000 2.368 77 S HA -0.170 4.300 4.470 0.001 0.000 0.225 77 S C 1.604 176.263 174.600 0.098 0.000 1.030 77 S CA 1.002 59.244 58.200 0.070 0.000 0.999 77 S CB -0.403 62.842 63.200 0.074 0.000 0.844 77 S HN 0.517 nan 8.310 nan 0.000 0.459 78 F N 2.200 122.150 119.950 -0.001 0.000 2.146 78 F HA 0.020 4.547 4.527 0.001 0.000 0.298 78 F C 2.529 178.329 175.800 0.001 0.000 1.096 78 F CA 2.013 60.012 58.000 -0.001 0.000 1.275 78 F CB -0.788 38.211 39.000 -0.001 0.000 1.008 78 F HN 0.328 nan 8.300 nan 0.000 0.480 79 Q N 0.670 120.456 119.800 -0.024 0.000 2.084 79 Q HA -0.288 4.052 4.340 0.001 0.000 0.202 79 Q C 2.394 178.315 176.000 -0.133 0.000 0.978 79 Q CA 2.115 57.855 55.803 -0.104 0.000 0.844 79 Q CB -0.338 28.397 28.738 -0.005 0.000 0.898 79 Q HN 0.513 nan 8.270 nan 0.000 0.426 80 K N 0.307 120.663 120.400 -0.074 0.000 2.057 80 K HA -0.259 4.061 4.320 0.001 0.000 0.207 80 K C 2.241 178.790 176.600 -0.085 0.000 1.049 80 K CA 1.817 58.069 56.287 -0.058 0.000 0.931 80 K CB -0.190 32.298 32.500 -0.019 0.000 0.714 80 K HN 0.435 nan 8.250 nan 0.000 0.440 81 Q N 0.085 119.809 119.800 -0.126 0.000 2.124 81 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 81 Q C 1.485 177.367 176.000 -0.196 0.000 0.977 81 Q CA 1.647 57.365 55.803 -0.141 0.000 0.850 81 Q CB -0.276 28.387 28.738 -0.124 0.000 0.901 81 Q HN 0.259 nan 8.270 nan 0.000 0.429 82 N N 1.095 119.605 118.700 -0.316 0.000 2.142 82 N HA -0.133 4.607 4.740 0.001 0.000 0.186 82 N C 1.519 176.948 175.510 -0.135 0.000 1.023 82 N CA 1.652 54.540 53.050 -0.270 0.000 0.852 82 N CB -0.136 38.137 38.487 -0.357 0.000 0.998 82 N HN 0.482 nan 8.380 nan 0.000 0.424 83 E N 0.449 120.583 120.200 -0.110 0.000 2.077 83 E HA -0.136 4.215 4.350 0.001 0.000 0.193 83 E C 1.018 177.603 176.600 -0.025 0.000 0.989 83 E CA 0.944 57.307 56.400 -0.061 0.000 0.800 83 E CB 0.000 29.661 29.700 -0.065 0.000 0.746 83 E HN 0.304 nan 8.360 nan 0.000 0.452 84 D N 0.424 120.826 120.400 0.003 0.000 2.117 84 D HA -0.108 4.532 4.640 0.001 0.000 0.198 84 D C 1.635 177.987 176.300 0.086 0.000 0.982 84 D CA 0.702 54.781 54.000 0.131 0.000 0.828 84 D CB -0.292 40.593 40.800 0.142 0.000 0.967 84 D HN 0.071 nan 8.370 nan 0.000 0.464 85 N N 0.870 119.557 118.700 -0.022 0.000 2.188 85 N HA -0.145 4.596 4.740 0.001 0.000 0.184 85 N C 1.403 176.904 175.510 -0.015 0.000 1.018 85 N CA 0.784 53.806 53.050 -0.045 0.000 0.858 85 N CB -0.245 38.201 38.487 -0.068 0.000 0.989 85 N HN 0.210 nan 8.380 nan 0.000 0.426 86 D N 1.197 121.593 120.400 -0.006 0.000 2.097 86 D HA -0.157 4.483 4.640 0.001 0.000 0.195 86 D C 1.848 178.171 176.300 0.038 0.000 0.989 86 D CA 1.160 55.171 54.000 0.020 0.000 0.827 86 D CB -0.004 40.811 40.800 0.026 0.000 0.966 86 D HN 0.205 nan 8.370 nan 0.000 0.456 87 K N 0.024 120.443 120.400 0.031 0.000 2.057 87 K HA -0.131 4.189 4.320 0.001 0.000 0.207 87 K C 2.377 178.956 176.600 -0.036 0.000 1.049 87 K CA 0.969 57.250 56.287 -0.010 0.000 0.931 87 K CB 0.035 32.444 32.500 -0.151 0.000 0.714 87 K HN 0.021 nan 8.250 nan 0.000 0.440 88 R N 0.408 120.934 120.500 0.042 0.000 2.091 88 R HA -0.169 4.171 4.340 0.001 0.000 0.238 88 R C 2.552 178.857 176.300 0.009 0.000 1.136 88 R CA 2.040 58.136 56.100 -0.006 0.000 0.959 88 R CB -0.283 29.927 30.300 -0.150 0.000 0.856 88 R HN 0.408 nan 8.270 nan 0.000 0.437 89 Q N 0.429 120.228 119.800 -0.002 0.000 2.084 89 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 89 Q C 2.197 178.189 176.000 -0.013 0.000 0.978 89 Q CA 1.551 57.355 55.803 0.002 0.000 0.844 89 Q CB -0.032 28.712 28.738 0.010 0.000 0.898 89 Q HN 0.461 nan 8.270 nan 0.000 0.426 90 Q N 0.286 120.076 119.800 -0.016 0.000 2.050 90 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 90 Q C 2.122 178.039 176.000 -0.139 0.000 0.980 90 Q CA 1.214 57.019 55.803 0.003 0.000 0.840 90 Q CB -0.123 28.712 28.738 0.162 0.000 0.898 90 Q HN 0.409 nan 8.270 nan 0.000 0.424 91 I N 0.577 120.915 120.570 -0.387 0.000 2.163 91 I HA -0.312 3.859 4.170 0.001 0.000 0.243 91 I C 2.183 178.190 176.117 -0.183 0.000 1.085 91 I CA 1.145 62.156 61.300 -0.481 0.000 1.347 91 I CB -0.259 37.395 38.000 -0.575 0.000 1.044 91 I HN 0.213 nan 8.210 nan 0.000 0.408 92 L N 0.104 121.274 121.223 -0.088 0.000 2.046 92 L HA -0.208 4.132 4.340 0.001 0.000 0.208 92 L C 2.749 179.597 176.870 -0.036 0.000 1.077 92 L CA 1.382 56.197 54.840 -0.041 0.000 0.747 92 L CB -0.567 41.492 42.059 -0.001 0.000 0.896 92 L HN 0.172 nan 8.230 nan 0.000 0.432 93 R N -0.219 120.260 120.500 -0.036 0.000 2.120 93 R HA -0.144 4.196 4.340 0.001 0.000 0.234 93 R C 2.501 178.771 176.300 -0.050 0.000 1.123 93 R CA 1.582 57.663 56.100 -0.033 0.000 0.975 93 R CB -0.439 29.851 30.300 -0.017 0.000 0.866 93 R HN 0.478 nan 8.270 nan 0.000 0.446 94 S N 1.090 116.762 115.700 -0.048 0.000 2.474 94 S HA -0.068 4.402 4.470 0.001 0.000 0.235 94 S C 1.629 176.220 174.600 -0.015 0.000 0.997 94 S CA 0.733 58.907 58.200 -0.044 0.000 0.949 94 S CB -0.355 62.847 63.200 0.002 0.000 0.766 94 S HN 0.507 nan 8.310 nan 0.000 0.517 95 I N -2.339 118.234 120.570 0.005 0.000 3.816 95 I HA 0.439 4.609 4.170 0.001 0.000 0.334 95 I C -0.530 175.578 176.117 -0.015 0.000 1.551 95 I CA -0.686 60.673 61.300 0.098 0.000 1.153 95 I CB -0.521 37.598 38.000 0.198 0.000 1.197 95 I HN -0.067 nan 8.210 nan 0.000 0.439 96 N N 0.737 119.372 118.700 -0.108 0.000 2.780 96 N HA -0.116 4.624 4.740 0.001 0.000 0.248 96 N C -0.671 174.811 175.510 -0.045 0.000 1.102 96 N CA 0.619 53.597 53.050 -0.119 0.000 0.697 96 N CB -1.438 36.903 38.487 -0.243 0.000 1.028 96 N HN 0.370 nan 8.380 nan 0.000 0.554 97 V N 1.072 120.972 119.914 -0.023 0.000 2.483 97 V HA 0.354 4.474 4.120 0.001 0.000 0.297 97 V C -0.031 176.058 176.094 -0.007 0.000 1.027 97 V CA -0.798 61.498 62.300 -0.007 0.000 0.855 97 V CB 2.091 33.915 31.823 0.001 0.000 0.995 97 V HN 0.130 nan 8.190 nan 0.000 0.424 98 N N 4.140 122.839 118.700 -0.003 0.000 2.569 98 N HA 0.551 5.291 4.740 0.001 0.000 0.254 98 N C -0.726 174.787 175.510 0.005 0.000 1.004 98 N CA -0.046 53.005 53.050 0.001 0.000 0.904 98 N CB 2.552 41.040 38.487 0.001 0.000 1.165 98 N HN 0.599 nan 8.380 nan 0.000 0.513 99 V N -0.565 119.353 119.914 0.007 0.000 3.102 99 V HA 0.681 4.802 4.120 0.001 0.000 0.312 99 V C 0.584 176.683 176.094 0.008 0.000 1.135 99 V CA -0.938 61.367 62.300 0.008 0.000 1.022 99 V CB 1.487 33.316 31.823 0.009 0.000 1.056 99 V HN 0.516 nan 8.190 nan 0.000 0.436 100 S N 0.922 116.627 115.700 0.008 0.000 2.624 100 S HA 0.263 4.734 4.470 0.001 0.000 0.263 100 S C 1.464 176.066 174.600 0.004 0.000 1.287 100 S CA 0.210 58.415 58.200 0.008 0.000 0.990 100 S CB 1.039 64.245 63.200 0.010 0.000 0.950 100 S HN 1.984 nan 8.310 nan 0.000 0.561 101 S N 0.982 116.682 115.700 0.001 0.000 2.383 101 S HA -0.176 4.294 4.470 0.001 0.000 0.229 101 S C 1.957 176.550 174.600 -0.011 0.000 1.030 101 S CA 1.303 59.497 58.200 -0.010 0.000 1.002 101 S CB -1.480 61.709 63.200 -0.017 0.000 0.829 101 S HN 1.178 nan 8.310 nan 0.000 0.467 102 S N 1.418 117.119 115.700 0.001 0.000 2.515 102 S HA 0.042 4.512 4.470 0.001 0.000 0.231 102 S C 1.431 176.032 174.600 0.002 0.000 0.987 102 S CA 0.670 58.873 58.200 0.006 0.000 0.936 102 S CB -0.437 62.774 63.200 0.019 0.000 0.766 102 S HN 0.720 nan 8.310 nan 0.000 0.528 103 E N 0.696 120.897 120.200 0.002 0.000 2.452 103 E HA 0.347 4.698 4.350 0.001 0.000 0.197 103 E C 2.068 178.669 176.600 0.002 0.000 1.022 103 E CA 0.383 56.785 56.400 0.003 0.000 0.890 103 E CB -0.020 29.684 29.700 0.007 0.000 0.918 103 E HN 0.651 nan 8.360 nan 0.000 0.496 104 A N 1.657 124.474 122.820 -0.006 0.000 1.930 104 A HA -0.235 4.086 4.320 0.001 0.000 0.217 104 A C 2.088 179.667 177.584 -0.008 0.000 1.175 104 A CA 1.389 53.424 52.037 -0.003 0.000 0.627 104 A CB -0.282 18.706 19.000 -0.021 0.000 0.815 104 A HN 0.218 nan 8.150 nan 0.000 0.443 105 E N -0.136 120.036 120.200 -0.047 0.000 2.031 105 E HA -0.200 4.150 4.350 0.001 0.000 0.193 105 E C 2.177 178.776 176.600 -0.002 0.000 0.994 105 E CA 2.093 58.449 56.400 -0.074 0.000 0.800 105 E CB -0.198 29.450 29.700 -0.086 0.000 0.752 105 E HN 0.733 nan 8.360 nan 0.000 0.447 106 T N -0.890 113.667 114.554 0.004 0.000 2.821 106 T HA -0.116 4.234 4.350 0.001 0.000 0.267 106 T C 1.909 176.628 174.700 0.031 0.000 1.046 106 T CA 1.349 63.459 62.100 0.015 0.000 1.139 106 T CB -0.166 68.706 68.868 0.007 0.000 0.871 106 T HN -0.044 nan 8.240 nan 0.000 0.454 107 K N 0.501 120.922 120.400 0.034 0.000 2.057 107 K HA -0.043 4.277 4.320 0.001 0.000 0.206 107 K C 2.022 178.651 176.600 0.049 0.000 1.050 107 K CA 1.117 57.423 56.287 0.032 0.000 0.935 107 K CB -0.997 31.518 32.500 0.026 0.000 0.715 107 K HN 0.527 nan 8.250 nan 0.000 0.439 108 Y N 1.176 121.435 120.300 -0.068 0.000 2.165 108 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 108 Y C 1.491 177.347 175.900 -0.073 0.000 1.155 108 Y CA 2.055 60.102 58.100 -0.087 0.000 1.164 108 Y CB -0.262 38.117 38.460 -0.135 0.000 0.978 108 Y HN 0.203 nan 8.280 nan 0.000 0.513 109 N N 0.483 119.277 118.700 0.157 0.000 2.309 109 N HA -0.131 4.609 4.740 0.001 0.000 0.182 109 N C 1.556 177.063 175.510 -0.004 0.000 1.018 109 N CA 1.427 54.522 53.050 0.074 0.000 0.876 109 N CB -0.257 38.271 38.487 0.069 0.000 0.972 109 N HN 0.595 nan 8.380 nan 0.000 0.434 110 E N 0.129 120.322 120.200 -0.011 0.000 2.106 110 E HA -0.030 4.320 4.350 0.001 0.000 0.192 110 E C 1.578 178.145 176.600 -0.055 0.000 0.984 110 E CA 0.674 57.059 56.400 -0.025 0.000 0.806 110 E CB 0.129 29.819 29.700 -0.016 0.000 0.750 110 E HN 0.315 nan 8.360 nan 0.000 0.458 111 L N 0.205 121.370 121.223 -0.097 0.000 2.362 111 L HA 0.093 4.433 4.340 0.001 0.000 0.204 111 L C 0.593 177.354 176.870 -0.182 0.000 1.060 111 L CA -0.058 54.706 54.840 -0.126 0.000 0.827 111 L CB 0.412 42.396 42.059 -0.124 0.000 1.027 111 L HN 0.032 nan 8.230 nan 0.000 0.474 112 I N 2.174 122.555 120.570 -0.316 0.000 2.301 112 I HA 0.065 4.235 4.170 0.001 0.000 0.292 112 I C 0.825 176.838 176.117 -0.175 0.000 1.046 112 I CA 0.314 61.398 61.300 -0.360 0.000 1.282 112 I CB 0.955 38.427 38.000 -0.880 0.000 1.409 112 I HN 0.346 nan 8.210 nan 0.000 0.484 113 K N 4.711 125.067 120.400 -0.073 0.000 2.391 113 K HA 0.343 4.663 4.320 0.001 0.000 0.197 113 K C 0.028 176.662 176.600 0.058 0.000 1.087 113 K CA 0.071 56.355 56.287 -0.005 0.000 1.012 113 K CB 1.305 33.798 32.500 -0.012 0.000 0.925 113 K HN 0.524 nan 8.250 nan 0.000 0.547 114 E N 0.594 120.847 120.200 0.088 0.000 2.340 114 E HA 0.642 4.993 4.350 0.001 0.000 0.273 114 E C -1.621 175.070 176.600 0.151 0.000 0.891 114 E CA -1.048 55.464 56.400 0.186 0.000 0.757 114 E CB 2.476 32.373 29.700 0.328 0.000 1.231 114 E HN 0.230 nan 8.360 nan 0.000 0.439 115 A N 2.599 125.522 122.820 0.173 0.000 2.485 115 A HA 0.655 4.975 4.320 0.001 0.000 0.285 115 A C -1.474 176.115 177.584 0.008 0.000 1.045 115 A CA -0.724 51.290 52.037 -0.039 0.000 0.792 115 A CB 0.164 19.283 19.000 0.198 0.000 1.307 115 A HN 0.550 nan 8.150 nan 0.000 0.406 116 F N 0.235 120.087 119.950 -0.164 0.000 2.654 116 F HA 0.783 5.310 4.527 0.000 0.000 0.308 116 F C -1.294 174.405 175.800 -0.168 0.000 1.108 116 F CA -1.360 56.570 58.000 -0.116 0.000 0.957 116 F CB 1.052 40.018 39.000 -0.057 0.000 1.309 116 F HN 0.373 nan 8.300 nan 0.000 0.446 117 L N 3.358 124.629 121.223 0.079 0.000 2.350 117 L HA 0.738 5.078 4.340 0.001 0.000 0.275 117 L C -0.023 176.925 176.870 0.129 0.000 1.099 117 L CA -1.207 53.638 54.840 0.008 0.000 0.808 117 L CB 1.491 43.534 42.059 -0.027 0.000 1.149 117 L HN 0.731 nan 8.230 nan 0.000 0.442 118 V N -0.640 119.316 119.914 0.069 0.000 2.815 118 V HA 0.615 4.735 4.120 0.001 0.000 0.314 118 V C -0.395 175.757 176.094 0.097 0.000 1.064 118 V CA -0.959 61.410 62.300 0.115 0.000 0.952 118 V CB 1.762 33.660 31.823 0.125 0.000 1.020 118 V HN 0.875 nan 8.190 nan 0.000 0.439 119 N N 1.067 119.834 118.700 0.111 0.000 2.476 119 N HA 0.277 5.018 4.740 0.001 0.000 0.287 119 N C 0.497 176.141 175.510 0.224 0.000 1.262 119 N CA -0.344 52.781 53.050 0.125 0.000 0.980 119 N CB 0.191 38.716 38.487 0.063 0.000 1.163 119 N HN 0.740 nan 8.380 nan 0.000 0.592 120 E N -1.134 119.210 120.200 0.239 0.000 2.409 120 E HA -0.082 4.269 4.350 0.001 0.000 0.198 120 E C 0.124 176.770 176.600 0.076 0.000 1.024 120 E CA 0.692 57.197 56.400 0.174 0.000 0.861 120 E CB -0.439 29.365 29.700 0.173 0.000 0.788 120 E HN 0.589 nan 8.360 nan 0.000 0.521 121 N N -0.666 118.080 118.700 0.078 0.000 2.336 121 N HA 0.056 4.796 4.740 0.001 0.000 0.189 121 N C 0.798 176.360 175.510 0.087 0.000 1.113 121 N CA 0.289 53.374 53.050 0.058 0.000 0.858 121 N CB 1.080 39.590 38.487 0.038 0.000 0.970 121 N HN 0.140 nan 8.380 nan 0.000 0.471 122 G N 0.959 109.842 108.800 0.139 0.000 2.159 122 G HA2 -0.289 3.671 3.960 0.001 0.000 0.256 122 G HA3 -0.289 3.671 3.960 0.001 0.000 0.256 122 G C -0.242 174.797 174.900 0.230 0.000 0.977 122 G CA -0.096 45.147 45.100 0.238 0.000 0.652 122 G HN 0.387 nan 8.290 nan 0.000 0.531 123 E N 0.520 120.803 120.200 0.139 0.000 2.313 123 E HA 0.450 4.800 4.350 0.001 0.000 0.272 123 E C 0.304 176.959 176.600 0.091 0.000 1.038 123 E CA -0.524 55.933 56.400 0.094 0.000 0.863 123 E CB 0.897 30.628 29.700 0.052 0.000 1.060 123 E HN 0.279 nan 8.360 nan 0.000 0.402 124 K N 1.490 121.914 120.400 0.040 0.000 2.322 124 K HA 0.217 4.538 4.320 0.001 0.000 0.283 124 K C -0.311 176.304 176.600 0.025 0.000 1.042 124 K CA -0.326 55.973 56.287 0.021 0.000 0.958 124 K CB 0.740 33.169 32.500 -0.118 0.000 0.984 124 K HN 0.300 nan 8.250 nan 0.000 0.473 125 V N -0.477 119.465 119.914 0.046 0.000 2.914 125 V HA 0.359 4.479 4.120 0.001 0.000 0.314 125 V C -0.308 175.801 176.094 0.026 0.000 1.084 125 V CA -1.226 61.087 62.300 0.022 0.000 0.963 125 V CB 1.694 33.522 31.823 0.008 0.000 1.025 125 V HN 0.878 nan 8.190 nan 0.000 0.432 126 E N 2.377 122.585 120.200 0.013 0.000 2.398 126 E HA 0.615 4.965 4.350 0.001 0.000 0.263 126 E C 0.187 176.795 176.600 0.013 0.000 1.046 126 E CA 0.120 56.531 56.400 0.017 0.000 0.908 126 E CB 1.017 30.723 29.700 0.010 0.000 0.963 126 E HN 1.897 nan 8.360 nan 0.000 0.431 127 G N 1.692 110.506 108.800 0.024 0.000 2.307 127 G HA2 -0.013 3.948 3.960 0.001 0.000 0.348 127 G HA3 -0.013 3.948 3.960 0.001 0.000 0.348 127 G C -1.617 173.307 174.900 0.040 0.000 1.603 127 G CA -0.664 44.447 45.100 0.019 0.000 0.961 127 G HN 0.637 nan 8.290 nan 0.000 0.686 128 D N 1.184 121.614 120.400 0.049 0.000 2.359 128 D HA 0.478 5.119 4.640 0.001 0.000 0.250 128 D C 1.485 177.843 176.300 0.096 0.000 1.264 128 D CA 0.596 54.648 54.000 0.087 0.000 0.911 128 D CB 1.175 42.030 40.800 0.092 0.000 1.056 128 D HN 0.728 nan 8.370 nan 0.000 0.499 129 A N 4.365 127.241 122.820 0.092 0.000 1.902 129 A HA -0.209 4.112 4.320 0.001 0.000 0.217 129 A C 1.909 179.624 177.584 0.217 0.000 1.181 129 A CA 0.908 52.960 52.037 0.026 0.000 0.623 129 A CB -0.744 18.128 19.000 -0.213 0.000 0.818 129 A HN 0.669 nan 8.150 nan 0.000 0.443 130 F N 0.759 120.871 119.950 0.270 0.000 2.146 130 F HA 0.010 4.537 4.527 0.001 0.000 0.298 130 F C 2.408 178.295 175.800 0.144 0.000 1.096 130 F CA 1.303 59.502 58.000 0.333 0.000 1.275 130 F CB -0.191 38.944 39.000 0.225 0.000 1.008 130 F HN 0.223 nan 8.300 nan 0.000 0.480 131 A N -0.732 122.214 122.820 0.209 0.000 2.119 131 A HA 0.034 4.355 4.320 0.001 0.000 0.217 131 A C 1.169 178.740 177.584 -0.023 0.000 1.153 131 A CA 0.897 52.981 52.037 0.078 0.000 0.692 131 A CB -1.192 17.879 19.000 0.119 0.000 0.799 131 A HN 0.261 nan 8.150 nan 0.000 0.458 132 T N 1.472 116.019 114.554 -0.012 0.000 2.834 132 T HA 0.228 4.578 4.350 0.001 0.000 0.298 132 T C -0.213 174.440 174.700 -0.078 0.000 0.966 132 T CA -0.001 62.074 62.100 -0.042 0.000 1.141 132 T CB 0.614 69.462 68.868 -0.033 0.000 0.905 132 T HN 0.456 nan 8.240 nan 0.000 0.535 133 D N 2.624 122.964 120.400 -0.100 0.000 2.390 133 D HA 0.105 4.745 4.640 0.001 0.000 0.249 133 D C 1.169 177.391 176.300 -0.131 0.000 1.144 133 D CA -0.298 53.624 54.000 -0.129 0.000 0.880 133 D CB 0.793 41.512 40.800 -0.135 0.000 1.182 133 D HN 0.173 nan 8.370 nan 0.000 0.451 134 V N 3.801 123.640 119.914 -0.125 0.000 2.343 134 V HA -0.211 3.909 4.120 0.001 0.000 0.247 134 V C 2.185 178.120 176.094 -0.264 0.000 1.051 134 V CA 1.213 63.442 62.300 -0.118 0.000 1.036 134 V CB -0.322 31.482 31.823 -0.031 0.000 0.654 134 V HN 0.601 nan 8.190 nan 0.000 0.451 135 V N -0.069 119.684 119.914 -0.268 0.000 2.307 135 V HA -0.283 3.837 4.120 0.001 0.000 0.245 135 V C 2.403 178.331 176.094 -0.276 0.000 1.045 135 V CA 2.423 64.523 62.300 -0.333 0.000 1.024 135 V CB -0.646 31.072 31.823 -0.174 0.000 0.651 135 V HN 0.543 nan 8.190 nan 0.000 0.449 136 K N 0.210 120.491 120.400 -0.198 0.000 2.057 136 K HA -0.149 4.171 4.320 0.001 0.000 0.207 136 K C 2.202 178.683 176.600 -0.198 0.000 1.049 136 K CA 1.487 57.675 56.287 -0.165 0.000 0.931 136 K CB -0.367 32.058 32.500 -0.124 0.000 0.714 136 K HN 0.409 nan 8.250 nan 0.000 0.440 137 A N 1.121 123.809 122.820 -0.219 0.000 1.877 137 A HA -0.131 4.189 4.320 0.001 0.000 0.216 137 A C 2.365 179.719 177.584 -0.382 0.000 1.186 137 A CA 1.957 53.838 52.037 -0.259 0.000 0.620 137 A CB -1.027 17.833 19.000 -0.234 0.000 0.822 137 A HN 0.482 nan 8.150 nan 0.000 0.443 138 A N -1.160 121.415 122.820 -0.408 0.000 1.948 138 A HA -0.165 4.155 4.320 0.001 0.000 0.220 138 A C 2.254 179.595 177.584 -0.405 0.000 1.177 138 A CA 2.423 54.207 52.037 -0.422 0.000 0.636 138 A CB -1.386 17.372 19.000 -0.403 0.000 0.815 138 A HN 0.438 nan 8.150 nan 0.000 0.449 139 T N -0.098 114.270 114.554 -0.310 0.000 2.881 139 T HA -0.109 4.242 4.350 0.001 0.000 0.270 139 T C 1.270 175.832 174.700 -0.229 0.000 1.068 139 T CA 1.650 63.605 62.100 -0.241 0.000 1.131 139 T CB -0.212 68.567 68.868 -0.147 0.000 0.871 139 T HN 0.706 nan 8.240 nan 0.000 0.479 140 E N -0.094 119.971 120.200 -0.225 0.000 2.465 140 E HA 0.081 4.431 4.350 0.001 0.000 0.195 140 E C -0.481 176.066 176.600 -0.089 0.000 1.028 140 E CA -0.223 56.113 56.400 -0.106 0.000 0.899 140 E CB 0.170 29.804 29.700 -0.111 0.000 1.032 140 E HN 0.524 nan 8.360 nan 0.000 0.468 141 H N 0.249 119.150 119.070 -0.283 0.000 2.770 141 H HA -0.168 4.389 4.556 0.001 0.000 0.309 141 H C -0.442 174.466 175.328 -0.699 0.000 1.206 141 H CA 0.747 56.574 56.048 -0.367 0.000 1.147 141 H CB -1.712 28.007 29.762 -0.073 0.000 1.422 141 H HN 0.404 nan 8.280 nan 0.000 0.420 142 Q N -0.019 119.213 119.800 -0.947 0.000 2.375 142 Q HA 0.591 4.931 4.340 0.001 0.000 0.271 142 Q C -0.947 174.399 176.000 -1.090 0.000 1.074 142 Q CA -0.734 54.597 55.803 -0.786 0.000 0.808 142 Q CB 2.330 30.857 28.738 -0.352 0.000 1.327 142 Q HN 0.219 nan 8.270 nan 0.000 0.441 143 Y N 0.872 121.036 120.300 -0.226 0.000 2.361 143 Y HA 0.348 4.899 4.550 0.001 0.000 0.328 143 Y C -2.465 173.318 175.900 -0.195 0.000 1.044 143 Y CA -2.466 55.428 58.100 -0.343 0.000 1.085 143 Y CB 1.631 39.537 38.460 -0.924 0.000 1.194 143 Y HN 0.411 nan 8.280 nan 0.000 0.438 144 P HA 0.290 nan 4.420 nan 0.000 0.285 144 P C -0.830 176.337 177.300 -0.223 0.000 1.259 144 P CA -0.288 62.709 63.100 -0.172 0.000 0.794 144 P CB 2.239 33.833 31.700 -0.175 0.000 0.940 145 V N 4.472 123.981 119.914 -0.675 0.000 2.448 145 V HA 0.395 4.515 4.120 0.001 0.000 0.295 145 V C -0.275 175.221 176.094 -0.996 0.000 1.025 145 V CA -0.386 61.468 62.300 -0.743 0.000 0.859 145 V CB 0.884 32.080 31.823 -1.046 0.000 0.988 145 V HN 0.340 nan 8.190 nan 0.000 0.431 146 F N 3.486 123.318 119.950 -0.196 0.000 2.444 146 F HA 0.635 5.162 4.527 0.001 0.000 0.342 146 F C 0.029 175.754 175.800 -0.124 0.000 1.121 146 F CA -0.961 56.958 58.000 -0.136 0.000 0.997 146 F CB 1.855 40.825 39.000 -0.049 0.000 1.130 146 F HN 0.162 nan 8.300 nan 0.000 0.454 147 V N 3.476 123.401 119.914 0.018 0.000 2.334 147 V HA 0.694 4.815 4.120 0.001 0.000 0.281 147 V C 0.166 176.207 176.094 -0.087 0.000 1.016 147 V CA -0.869 61.400 62.300 -0.052 0.000 0.832 147 V CB 0.957 32.791 31.823 0.018 0.000 0.999 147 V HN 0.902 nan 8.190 nan 0.000 0.439 148 A N 3.981 126.718 122.820 -0.139 0.000 2.304 148 A HA 0.632 4.952 4.320 0.001 0.000 0.301 148 A C 0.128 177.617 177.584 -0.157 0.000 1.132 148 A CA -0.451 51.500 52.037 -0.144 0.000 0.819 148 A CB 0.508 19.431 19.000 -0.128 0.000 1.094 148 A HN 0.733 nan 8.150 nan 0.000 0.492 149 N N 1.884 120.511 118.700 -0.122 0.000 2.546 149 N HA 0.374 5.115 4.740 0.001 0.000 0.238 149 N C -1.622 173.830 175.510 -0.097 0.000 0.984 149 N CA -0.175 52.812 53.050 -0.106 0.000 0.935 149 N CB 0.964 39.408 38.487 -0.072 0.000 1.122 149 N HN 0.213 nan 8.380 nan 0.000 0.510 150 V N 3.512 123.354 119.914 -0.120 0.000 2.334 150 V HA 0.216 4.336 4.120 0.001 0.000 0.281 150 V C 0.294 176.336 176.094 -0.087 0.000 1.016 150 V CA -0.666 61.572 62.300 -0.102 0.000 0.832 150 V CB 0.919 32.648 31.823 -0.157 0.000 0.999 150 V HN 0.749 nan 8.190 nan 0.000 0.439 151 D N 4.580 124.949 120.400 -0.052 0.000 2.708 151 D HA -0.192 4.448 4.640 0.001 0.000 0.236 151 D C 1.289 177.563 176.300 -0.044 0.000 1.146 151 D CA 1.971 55.948 54.000 -0.038 0.000 0.662 151 D CB -1.080 39.701 40.800 -0.031 0.000 1.059 151 D HN 1.394 nan 8.370 nan 0.000 0.428 152 G N -1.284 107.487 108.800 -0.047 0.000 2.179 152 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 152 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 152 G C 0.059 174.926 174.900 -0.054 0.000 0.977 152 G CA 0.662 45.736 45.100 -0.043 0.000 0.641 152 G HN 0.548 nan 8.290 nan 0.000 0.533 153 Q N 0.440 120.192 119.800 -0.080 0.000 2.345 153 Q HA 0.523 4.864 4.340 0.001 0.000 0.268 153 Q C -2.595 173.313 176.000 -0.153 0.000 1.054 153 Q CA -1.954 53.791 55.803 -0.096 0.000 0.835 153 Q CB 2.721 31.401 28.738 -0.097 0.000 1.339 153 Q HN 0.305 nan 8.270 nan 0.000 0.447 154 P HA 0.232 nan 4.420 nan 0.000 0.279 154 P C -0.748 176.305 177.300 -0.411 0.000 1.239 154 P CA -0.453 62.445 63.100 -0.336 0.000 0.789 154 P CB 1.053 32.487 31.700 -0.442 0.000 0.933 155 K N 2.874 123.016 120.400 -0.431 0.000 2.292 155 K HA 0.377 4.697 4.320 0.001 0.000 0.257 155 K C -0.643 175.758 176.600 -0.331 0.000 0.940 155 K CA -0.672 55.421 56.287 -0.323 0.000 0.811 155 K CB 1.284 33.632 32.500 -0.253 0.000 1.120 155 K HN 0.440 nan 8.250 nan 0.000 0.428 156 Y N 2.548 122.890 120.300 0.069 0.000 2.353 156 Y HA 0.409 4.960 4.550 0.001 0.000 0.340 156 Y C 0.713 176.658 175.900 0.074 0.000 0.972 156 Y CA -0.543 57.620 58.100 0.105 0.000 1.157 156 Y CB 0.768 39.353 38.460 0.208 0.000 1.157 156 Y HN 0.357 nan 8.280 nan 0.000 0.495 160 L N 2.403 123.626 121.223 -0.000 0.000 2.334 160 L HA 0.875 5.216 4.340 0.001 0.000 0.273 160 L C -0.113 176.872 176.870 0.193 0.000 1.013 160 L CA -0.885 54.007 54.840 0.086 0.000 0.816 160 L CB 2.086 44.162 42.059 0.028 0.000 1.278 160 L HN 1.031 nan 8.230 nan 0.000 0.431 161 H N -0.041 119.108 119.070 0.131 0.000 3.038 161 H HA 0.891 5.448 4.556 0.001 0.000 0.362 161 H C -0.567 174.850 175.328 0.147 0.000 1.167 161 H CA -0.584 55.557 56.048 0.155 0.000 1.197 161 H CB 1.984 31.808 29.762 0.103 0.000 1.840 161 H HN 0.753 nan 8.280 nan 0.000 0.540 162 G N 0.053 108.955 108.800 0.171 0.000 2.435 162 G HA2 0.625 4.585 3.960 0.001 0.000 0.296 162 G HA3 0.625 4.585 3.960 0.001 0.000 0.296 162 G C -1.768 173.213 174.900 0.134 0.000 1.240 162 G CA -0.472 44.687 45.100 0.098 0.000 0.872 162 G HN 1.101 nan 8.290 nan 0.000 0.480 163 A N -1.099 121.770 122.820 0.082 0.000 2.393 163 A HA 0.929 5.250 4.320 0.001 0.000 0.306 163 A C 0.260 177.858 177.584 0.024 0.000 1.050 163 A CA 0.435 52.513 52.037 0.069 0.000 0.724 163 A CB 1.497 20.526 19.000 0.048 0.000 1.248 163 A HN 1.978 nan 8.150 nan 0.000 0.424 164 G N -0.377 108.436 108.800 0.021 0.000 2.990 164 G HA2 0.488 4.449 3.960 0.001 0.000 0.208 164 G HA3 0.488 4.449 3.960 0.001 0.000 0.208 164 G C 0.574 175.411 174.900 -0.104 0.000 1.334 164 G CA 0.001 45.077 45.100 -0.040 0.000 1.024 164 G HN 1.003 nan 8.290 nan 0.000 0.574 165 L N -1.729 119.374 121.223 -0.199 0.000 2.072 165 L HA 0.239 4.579 4.340 0.001 0.000 0.205 165 L C 1.794 178.357 176.870 -0.512 0.000 1.079 165 L CA 1.596 56.161 54.840 -0.459 0.000 0.752 165 L CB -0.402 41.252 42.059 -0.676 0.000 0.906 165 L HN 0.650 nan 8.230 nan 0.000 0.436 166 W N -1.127 120.175 121.300 0.003 0.000 2.870 166 W HA 0.593 5.253 4.660 0.001 0.000 0.358 166 W C 0.764 177.312 176.519 0.049 0.000 1.043 166 W CA 0.066 57.424 57.345 0.022 0.000 1.692 166 W CB 0.485 29.955 29.460 0.018 0.000 1.100 166 W HN 0.226 nan 8.180 nan 0.000 0.557 167 G N -0.161 108.780 108.800 0.235 0.000 2.340 167 G HA2 0.291 4.251 3.960 0.001 0.000 0.299 167 G HA3 0.291 4.251 3.960 0.001 0.000 0.299 167 G C -3.089 171.927 174.900 0.193 0.000 1.291 167 G CA -1.077 44.148 45.100 0.209 0.000 0.841 167 G HN -0.447 nan 8.290 nan 0.000 0.500 168 P HA 0.499 nan 4.420 nan 0.000 0.272 168 P C -0.507 176.997 177.300 0.340 0.000 1.240 168 P CA -0.156 63.107 63.100 0.270 0.000 0.791 168 P CB 1.104 32.978 31.700 0.291 0.000 0.978 169 L N 0.548 121.958 121.223 0.311 0.000 2.323 169 L HA 0.723 5.064 4.340 0.001 0.000 0.265 169 L C -0.145 176.985 176.870 0.433 0.000 1.012 169 L CA -0.609 54.367 54.840 0.227 0.000 0.820 169 L CB 1.559 43.681 42.059 0.105 0.000 1.334 169 L HN 0.657 nan 8.230 nan 0.000 0.427 170 W N 0.313 121.675 121.300 0.104 0.000 2.874 170 W HA 0.880 5.540 4.660 0.000 0.000 0.403 170 W C -0.538 175.988 176.519 0.012 0.000 1.144 170 W CA -0.497 56.871 57.345 0.037 0.000 1.175 170 W CB 0.974 30.429 29.460 -0.008 0.000 1.483 170 W HN 0.762 nan 8.180 nan 0.000 0.591 171 G N -0.657 108.143 108.800 -0.000 0.000 2.317 171 G HA2 0.464 4.425 3.960 0.001 0.000 0.293 171 G HA3 0.464 4.425 3.960 0.001 0.000 0.293 171 G C -2.687 171.820 174.900 -0.655 0.000 1.287 171 G CA -1.173 43.779 45.100 -0.247 0.000 0.850 171 G HN 0.851 nan 8.290 nan 0.000 0.515 172 Y N -0.759 119.453 120.300 -0.147 0.000 2.534 172 Y HA 0.762 5.312 4.550 0.001 0.000 0.345 172 Y C -0.225 175.537 175.900 -0.230 0.000 1.031 172 Y CA -1.039 56.999 58.100 -0.103 0.000 1.022 172 Y CB 2.601 41.026 38.460 -0.057 0.000 1.292 172 Y HN 0.613 nan 8.280 nan 0.000 0.459 173 I N 3.005 123.568 120.570 -0.011 0.000 2.569 173 I HA 0.580 4.750 4.170 0.001 0.000 0.290 173 I C -1.057 175.081 176.117 0.035 0.000 1.088 173 I CA -0.444 60.815 61.300 -0.067 0.000 1.047 173 I CB 1.793 39.730 38.000 -0.105 0.000 1.237 173 I HN 0.688 nan 8.210 nan 0.000 0.421 174 S N 7.326 123.070 115.700 0.074 0.000 2.537 174 S HA 0.873 5.343 4.470 0.001 0.000 0.301 174 S C -0.460 174.254 174.600 0.190 0.000 1.092 174 S CA -0.549 57.741 58.200 0.150 0.000 1.048 174 S CB 1.941 65.264 63.200 0.205 0.000 1.053 174 S HN 0.769 nan 8.310 nan 0.000 0.501 175 V N -0.830 119.212 119.914 0.214 0.000 2.960 175 V HA 0.640 4.760 4.120 0.001 0.000 0.315 175 V C -0.542 175.671 176.094 0.199 0.000 1.087 175 V CA -1.035 61.400 62.300 0.225 0.000 0.982 175 V CB 1.288 33.248 31.823 0.227 0.000 1.039 175 V HN 0.848 nan 8.190 nan 0.000 0.437 176 D N 1.497 121.989 120.400 0.154 0.000 2.372 176 D HA 0.206 4.846 4.640 0.001 0.000 0.243 176 D C 1.489 177.879 176.300 0.150 0.000 1.297 176 D CA 0.339 54.377 54.000 0.063 0.000 0.958 176 D CB 0.832 41.669 40.800 0.061 0.000 1.114 176 D HN 0.707 nan 8.370 nan 0.000 0.496 177 S N -0.006 115.748 115.700 0.090 0.000 2.442 177 S HA -0.172 4.298 4.470 0.001 0.000 0.236 177 S C 1.167 175.864 174.600 0.161 0.000 1.007 177 S CA 1.106 59.410 58.200 0.174 0.000 0.965 177 S CB -0.234 63.005 63.200 0.065 0.000 0.773 177 S HN 0.542 nan 8.310 nan 0.000 0.504 178 D N 1.141 121.596 120.400 0.093 0.000 2.378 178 D HA -0.097 4.543 4.640 0.001 0.000 0.227 178 D C 0.236 176.546 176.300 0.016 0.000 1.012 178 D CA 0.267 54.291 54.000 0.040 0.000 0.905 178 D CB -0.604 40.216 40.800 0.034 0.000 0.895 178 D HN 0.247 nan 8.370 nan 0.000 0.532 179 K N -0.883 119.558 120.400 0.068 0.000 3.071 179 K HA -0.257 4.063 4.320 0.001 0.000 0.265 179 K C 0.153 176.819 176.600 0.111 0.000 1.060 179 K CA 0.814 57.114 56.287 0.020 0.000 0.767 179 K CB -1.559 30.817 32.500 -0.206 0.000 1.241 179 K HN 0.288 nan 8.250 nan 0.000 0.486 180 N N -0.965 117.835 118.700 0.167 0.000 2.340 180 N HA -0.008 4.733 4.740 0.001 0.000 0.287 180 N C -0.784 174.851 175.510 0.209 0.000 0.834 180 N CA 0.771 53.972 53.050 0.251 0.000 0.906 180 N CB 0.864 39.461 38.487 0.184 0.000 1.857 180 N HN 0.070 nan 8.380 nan 0.000 1.030 181 T N 2.215 116.863 114.554 0.158 0.000 2.794 181 T HA 0.418 4.768 4.350 0.001 0.000 0.296 181 T C 0.451 175.249 174.700 0.164 0.000 0.949 181 T CA -0.172 62.013 62.100 0.141 0.000 1.101 181 T CB 0.578 69.514 68.868 0.114 0.000 0.905 181 T HN 0.095 nan 8.240 nan 0.000 0.516 182 I N 3.397 124.062 120.570 0.159 0.000 2.556 182 I HA 0.049 4.220 4.170 0.001 0.000 0.284 182 I C 0.830 177.067 176.117 0.200 0.000 1.114 182 I CA -0.084 61.320 61.300 0.173 0.000 1.418 182 I CB 0.538 38.637 38.000 0.165 0.000 1.394 182 I HN 0.699 nan 8.210 nan 0.000 0.552 183 Y N 5.796 126.133 120.300 0.062 0.000 2.441 183 Y HA 0.400 4.950 4.550 0.000 0.000 0.288 183 Y C 0.909 176.828 175.900 0.031 0.000 1.118 183 Y CA 0.466 58.591 58.100 0.042 0.000 1.215 183 Y CB 0.581 39.062 38.460 0.035 0.000 1.118 183 Y HN 0.528 nan 8.280 nan 0.000 0.547 184 G N -0.658 108.128 108.800 -0.023 0.000 2.495 184 G HA2 0.618 4.578 3.960 0.001 0.000 0.294 184 G HA3 0.618 4.578 3.960 0.001 0.000 0.294 184 G C -2.022 172.834 174.900 -0.074 0.000 1.397 184 G CA -0.351 44.680 45.100 -0.116 0.000 0.790 184 G HN 0.513 nan 8.290 nan 0.000 0.486 185 A N -0.451 122.289 122.820 -0.134 0.000 2.612 185 A HA 0.812 5.132 4.320 0.001 0.000 0.293 185 A C -2.040 175.335 177.584 -0.349 0.000 1.075 185 A CA -0.289 51.561 52.037 -0.313 0.000 0.680 185 A CB 2.237 20.972 19.000 -0.441 0.000 1.279 185 A HN 1.028 nan 8.150 nan 0.000 0.411 186 D N -0.402 119.657 120.400 -0.568 0.000 2.947 186 D HA 0.711 5.351 4.640 0.001 0.000 0.224 186 D C -1.692 174.216 176.300 -0.653 0.000 1.230 186 D CA -0.005 53.766 54.000 -0.382 0.000 0.871 186 D CB 1.048 41.793 40.800 -0.092 0.000 1.671 186 D HN 0.285 nan 8.370 nan 0.000 0.507 187 F N 1.223 121.179 119.950 0.011 0.000 2.551 187 F HA 0.690 5.217 4.527 0.001 0.000 0.316 187 F C 0.292 175.986 175.800 -0.177 0.000 1.089 187 F CA -0.574 57.387 58.000 -0.065 0.000 0.915 187 F CB 2.451 41.471 39.000 0.033 0.000 1.186 187 F HN 0.129 nan 8.300 nan 0.000 0.456 188 S N -0.175 115.350 115.700 -0.291 0.000 2.667 188 S HA 0.787 5.257 4.470 0.001 0.000 0.292 188 S C -1.533 172.519 174.600 -0.912 0.000 1.126 188 S CA -0.912 56.841 58.200 -0.745 0.000 0.881 188 S CB 2.277 64.663 63.200 -1.356 0.000 1.132 188 S HN 0.812 nan 8.310 nan 0.000 0.492 189 H N -1.587 116.902 119.070 -0.969 0.000 3.042 189 H HA 0.487 5.044 4.556 0.001 0.000 0.346 189 H C 0.118 175.313 175.328 -0.222 0.000 1.294 189 H CA -0.809 54.906 56.048 -0.555 0.000 1.141 189 H CB 0.923 30.559 29.762 -0.211 0.000 1.872 189 H HN 0.464 nan 8.280 nan 0.000 0.541 190 Q N 1.117 121.033 119.800 0.193 0.000 2.163 190 Q HA 0.171 4.511 4.340 0.001 0.000 0.198 190 Q C 0.395 176.531 176.000 0.226 0.000 0.954 190 Q CA 1.225 57.200 55.803 0.286 0.000 0.851 190 Q CB 0.152 29.102 28.738 0.355 0.000 0.928 190 Q HN 0.982 nan 8.270 nan 0.000 0.459 191 G N 0.678 109.685 108.800 0.345 0.000 5.432 191 G HA2 0.094 4.055 3.960 0.001 0.000 0.221 191 G HA3 0.094 4.055 3.960 0.001 0.000 0.221 191 G C -0.738 174.336 174.900 0.290 0.000 0.809 191 G CA -0.439 44.829 45.100 0.280 0.000 0.700 191 G HN 0.017 nan 8.290 nan 0.000 0.367 192 E N 0.744 121.129 120.200 0.308 0.000 2.392 192 E HA 0.273 4.623 4.350 0.001 0.000 0.256 192 E C 0.025 176.623 176.600 -0.004 0.000 1.145 192 E CA 0.169 56.578 56.400 0.015 0.000 0.929 192 E CB 0.765 30.203 29.700 -0.436 0.000 0.998 192 E HN 0.039 nan 8.360 nan 0.000 0.442 193 T N 3.614 118.190 114.554 0.037 0.000 2.794 193 T HA 0.240 4.590 4.350 0.001 0.000 0.296 193 T C -2.303 172.384 174.700 -0.021 0.000 0.949 193 T CA -1.298 60.814 62.100 0.021 0.000 1.101 193 T CB 0.683 69.601 68.868 0.083 0.000 0.905 193 T HN 0.107 nan 8.240 nan 0.000 0.516 194 P HA 0.136 nan 4.420 nan 0.000 0.262 194 P C 1.098 178.391 177.300 -0.011 0.000 1.182 194 P CA 0.998 64.098 63.100 -0.001 0.000 0.761 194 P CB 0.209 31.915 31.700 0.010 0.000 0.795 195 G N 1.612 110.402 108.800 -0.018 0.000 2.225 195 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 195 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 195 G C 0.241 175.122 174.900 -0.032 0.000 0.988 195 G CA 0.386 45.476 45.100 -0.018 0.000 0.625 195 G HN 0.467 nan 8.290 nan 0.000 0.527 196 L N -1.540 119.655 121.223 -0.047 0.000 2.801 196 L HA 0.590 4.930 4.340 0.001 0.000 0.220 196 L C 2.650 179.448 176.870 -0.120 0.000 1.608 196 L CA 0.185 54.989 54.840 -0.060 0.000 2.712 196 L CB -0.839 41.209 42.059 -0.018 0.000 2.517 196 L HN 0.056 nan 8.230 nan 0.000 0.812 197 G N -0.253 108.471 108.800 -0.127 0.000 2.462 197 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 197 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 197 G C 1.449 176.137 174.900 -0.353 0.000 1.121 197 G CA 0.964 45.930 45.100 -0.224 0.000 0.758 197 G HN 0.530 nan 8.290 nan 0.000 0.559 198 A N 0.499 123.112 122.820 -0.346 0.000 2.172 198 A HA 0.064 4.384 4.320 0.001 0.000 0.216 198 A C 2.062 179.531 177.584 -0.191 0.000 1.154 198 A CA 1.321 53.095 52.037 -0.438 0.000 0.701 198 A CB -0.176 18.715 19.000 -0.181 0.000 0.789 198 A HN 0.317 nan 8.150 nan 0.000 0.465 199 E N 0.215 120.310 120.200 -0.176 0.000 2.409 199 E HA -0.163 4.188 4.350 0.001 0.000 0.198 199 E C 1.789 178.295 176.600 -0.157 0.000 1.024 199 E CA 1.090 57.422 56.400 -0.114 0.000 0.861 199 E CB -0.436 29.201 29.700 -0.105 0.000 0.788 199 E HN 0.969 nan 8.360 nan 0.000 0.521 200 I N -1.825 118.548 120.570 -0.328 0.000 2.567 200 I HA -0.137 4.034 4.170 0.001 0.000 0.257 200 I C 1.655 177.853 176.117 0.135 0.000 1.184 200 I CA 1.019 62.070 61.300 -0.414 0.000 1.451 200 I CB -0.187 37.468 38.000 -0.574 0.000 1.089 200 I HN -0.194 nan 8.210 nan 0.000 0.441 201 S N 0.490 116.264 115.700 0.125 0.000 2.603 201 S HA 0.149 4.619 4.470 0.001 0.000 0.220 201 S C 0.553 175.255 174.600 0.171 0.000 0.967 201 S CA 0.166 58.477 58.200 0.184 0.000 0.920 201 S CB -0.210 63.081 63.200 0.152 0.000 0.773 201 S HN 0.328 nan 8.310 nan 0.000 0.529 202 K N 1.484 121.994 120.400 0.182 0.000 2.123 202 K HA 0.331 4.651 4.320 0.001 0.000 0.259 202 K C -2.166 174.554 176.600 0.200 0.000 0.960 202 K CA -2.573 53.806 56.287 0.155 0.000 0.872 202 K CB 0.573 33.142 32.500 0.115 0.000 1.079 202 K HN -0.212 nan 8.250 nan 0.000 0.440 203 P HA -0.119 nan 4.420 nan 0.000 0.218 203 P C 1.343 178.720 177.300 0.129 0.000 1.148 203 P CA 0.644 63.817 63.100 0.121 0.000 0.822 203 P CB 0.257 31.998 31.700 0.068 0.000 0.784 204 V N -1.079 118.911 119.914 0.127 0.000 2.380 204 V HA -0.254 3.866 4.120 0.001 0.000 0.251 204 V C 2.129 178.322 176.094 0.164 0.000 1.063 204 V CA 1.862 64.231 62.300 0.114 0.000 1.055 204 V CB -1.107 30.776 31.823 0.099 0.000 0.657 204 V HN 0.052 nan 8.190 nan 0.000 0.455 205 F N 1.519 121.521 119.950 0.086 0.000 2.147 205 F HA -0.093 4.434 4.527 0.000 0.000 0.291 205 F C 2.709 178.663 175.800 0.256 0.000 1.093 205 F CA 1.546 59.617 58.000 0.119 0.000 1.263 205 F CB -0.484 38.581 39.000 0.109 0.000 1.036 205 F HN 0.207 nan 8.300 nan 0.000 0.481 206 S N 0.069 115.947 115.700 0.296 0.000 2.428 206 S HA -0.147 4.323 4.470 0.001 0.000 0.230 206 S C 1.704 176.438 174.600 0.223 0.000 1.014 206 S CA 1.056 59.468 58.200 0.353 0.000 0.957 206 S CB -0.799 62.605 63.200 0.341 0.000 0.784 206 S HN 0.404 nan 8.310 nan 0.000 0.499 207 N N 1.910 120.669 118.700 0.098 0.000 2.289 207 N HA -0.036 4.705 4.740 0.001 0.000 0.184 207 N C 1.417 176.918 175.510 -0.015 0.000 1.016 207 N CA 1.050 54.120 53.050 0.033 0.000 0.872 207 N CB -0.359 38.134 38.487 0.009 0.000 0.973 207 N HN 0.509 nan 8.380 nan 0.000 0.433 208 E N -0.221 119.918 120.200 -0.100 0.000 2.347 208 E HA -0.036 4.314 4.350 0.001 0.000 0.196 208 E C 1.303 177.722 176.600 -0.302 0.000 1.008 208 E CA 0.265 56.522 56.400 -0.238 0.000 0.852 208 E CB -0.264 29.221 29.700 -0.357 0.000 0.783 208 E HN 0.443 nan 8.360 nan 0.000 0.505 209 F N 1.416 121.286 119.950 -0.134 0.000 2.407 209 F HA -0.014 4.513 4.527 0.000 0.000 0.299 209 F C 1.042 176.810 175.800 -0.055 0.000 1.097 209 F CA 0.485 58.434 58.000 -0.084 0.000 1.422 209 F CB -0.077 38.907 39.000 -0.026 0.000 1.067 209 F HN -0.280 nan 8.300 nan 0.000 0.539 210 K N 0.514 120.965 120.400 0.084 0.000 2.472 210 K HA 0.230 4.551 4.320 0.001 0.000 0.280 210 K C 1.203 177.816 176.600 0.022 0.000 1.028 210 K CA 0.839 57.150 56.287 0.039 0.000 1.045 210 K CB 0.020 32.510 32.500 -0.017 0.000 0.902 210 K HN 0.337 nan 8.250 nan 0.000 0.478 211 G N 1.976 110.807 108.800 0.053 0.000 2.225 211 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 211 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 211 G C -0.024 174.892 174.900 0.027 0.000 0.988 211 G CA -0.136 44.987 45.100 0.039 0.000 0.625 211 G HN 0.438 nan 8.290 nan 0.000 0.527 212 K N 0.875 121.292 120.400 0.028 0.000 2.202 212 K HA 0.522 4.843 4.320 0.001 0.000 0.264 212 K C 0.462 177.104 176.600 0.070 0.000 1.010 212 K CA 0.050 56.348 56.287 0.017 0.000 0.940 212 K CB 0.849 33.350 32.500 0.003 0.000 0.983 212 K HN 0.387 nan 8.250 nan 0.000 0.475 213 K N 1.696 122.133 120.400 0.062 0.000 2.207 213 K HA 0.363 4.683 4.320 0.001 0.000 0.255 213 K C 1.224 177.871 176.600 0.078 0.000 0.941 213 K CA -0.457 55.890 56.287 0.099 0.000 0.825 213 K CB 1.477 34.040 32.500 0.105 0.000 1.119 213 K HN 0.362 nan 8.250 nan 0.000 0.430 214 I N 1.514 122.147 120.570 0.105 0.000 2.500 214 I HA -0.055 4.116 4.170 0.001 0.000 0.252 214 I C 0.271 176.238 176.117 -0.250 0.000 1.142 214 I CA 1.029 62.290 61.300 -0.065 0.000 1.451 214 I CB 0.186 38.180 38.000 -0.010 0.000 1.093 214 I HN 0.394 nan 8.210 nan 0.000 0.430 218 G N 1.081 109.956 108.800 0.125 0.000 2.241 218 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 218 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 218 G C -0.127 174.942 174.900 0.282 0.000 0.998 218 G CA 0.315 45.486 45.100 0.118 0.000 0.621 218 G HN 0.899 nan 8.290 nan 0.000 0.519 219 E N 0.247 120.625 120.200 0.297 0.000 2.146 219 E HA 0.516 4.867 4.350 0.001 0.000 0.282 219 E C -0.348 176.449 176.600 0.328 0.000 0.989 219 E CA -1.177 55.400 56.400 0.295 0.000 0.799 219 E CB 0.287 30.087 29.700 0.167 0.000 1.088 219 E HN 0.194 nan 8.360 nan 0.000 0.397 220 F N 5.286 125.327 119.950 0.151 0.000 2.571 220 F HA 0.076 4.603 4.527 0.000 0.000 0.384 220 F C 0.404 176.146 175.800 -0.097 0.000 1.058 220 F CA 0.745 58.584 58.000 -0.268 0.000 1.200 220 F CB 0.499 39.329 39.000 -0.283 0.000 1.077 220 F HN 0.524 nan 8.300 nan 0.000 0.558 221 K N 3.251 123.175 120.400 -0.794 0.000 2.511 221 K HA 0.138 4.459 4.320 0.001 0.000 0.206 221 K C 0.511 176.751 176.600 -0.600 0.000 1.333 221 K CA 0.470 56.453 56.287 -0.506 0.000 0.957 221 K CB 0.643 33.029 32.500 -0.190 0.000 1.172 221 K HN 0.740 nan 8.250 nan 0.000 0.547 222 S N 0.263 115.460 115.700 -0.839 0.000 3.756 222 S HA -0.161 4.310 4.470 0.001 0.000 0.640 222 S C -0.519 174.017 174.600 -0.106 0.000 2.059 222 S CA 0.236 58.209 58.200 -0.378 0.000 2.224 222 S CB -0.258 62.838 63.200 -0.174 0.000 0.327 222 S HN 0.010 nan 8.310 nan 0.000 1.789 223 V N 2.605 122.543 119.914 0.042 0.000 2.398 223 V HA 0.730 4.851 4.120 0.001 0.000 0.286 223 V C 0.830 177.003 176.094 0.132 0.000 1.026 223 V CA -0.060 62.303 62.300 0.106 0.000 0.868 223 V CB 0.726 32.682 31.823 0.221 0.000 0.982 223 V HN 1.235 nan 8.190 nan 0.000 0.443 224 A N 4.817 127.694 122.820 0.094 0.000 2.351 224 A HA 0.672 4.992 4.320 0.001 0.000 0.257 224 A C -0.298 177.343 177.584 0.095 0.000 1.087 224 A CA -0.294 51.794 52.037 0.084 0.000 0.798 224 A CB 0.689 19.722 19.000 0.056 0.000 1.033 224 A HN 0.720 nan 8.150 nan 0.000 0.488 225 V N 3.180 123.145 119.914 0.084 0.000 2.350 225 V HA 0.458 4.578 4.120 0.001 0.000 0.285 225 V C 0.224 176.346 176.094 0.047 0.000 1.014 225 V CA -0.381 61.972 62.300 0.089 0.000 0.831 225 V CB 0.743 32.661 31.823 0.157 0.000 1.000 225 V HN 0.921 nan 8.190 nan 0.000 0.433 226 V N 2.359 122.297 119.914 0.040 0.000 3.093 226 V HA 0.666 4.787 4.120 0.001 0.000 0.320 226 V C 0.205 176.295 176.094 -0.007 0.000 1.093 226 V CA -1.009 61.281 62.300 -0.017 0.000 1.016 226 V CB 1.676 33.443 31.823 -0.092 0.000 1.096 226 V HN 0.549 nan 8.190 nan 0.000 0.452 227 K N 2.011 122.390 120.400 -0.034 0.000 2.436 227 K HA 0.316 4.636 4.320 0.001 0.000 0.275 227 K C -2.516 174.075 176.600 -0.014 0.000 0.999 227 K CA -0.850 55.422 56.287 -0.025 0.000 0.980 227 K CB 0.091 32.568 32.500 -0.038 0.000 0.919 227 K HN 0.849 nan 8.250 nan 0.000 0.484 228 P HA 0.090 nan 4.420 nan 0.000 0.265 228 P C 0.936 178.232 177.300 -0.006 0.000 1.193 228 P CA 1.219 64.324 63.100 0.008 0.000 0.765 228 P CB 0.492 32.199 31.700 0.011 0.000 0.823 229 G N 0.037 108.835 108.800 -0.003 0.000 2.254 229 G HA2 -0.191 3.770 3.960 0.001 0.000 0.225 229 G HA3 -0.191 3.770 3.960 0.001 0.000 0.225 229 G C 0.434 175.309 174.900 -0.041 0.000 1.003 229 G CA 0.287 45.378 45.100 -0.015 0.000 0.622 229 G HN 0.857 nan 8.290 nan 0.000 0.507 230 K N 0.106 120.466 120.400 -0.068 0.000 2.148 230 K HA 0.962 5.282 4.320 0.001 0.000 0.239 230 K C 0.620 177.065 176.600 -0.258 0.000 1.018 230 K CA 0.706 56.914 56.287 -0.132 0.000 0.923 230 K CB 1.208 33.632 32.500 -0.127 0.000 1.117 230 K HN 1.982 nan 8.250 nan 0.000 0.477 231 S N -2.097 113.363 115.700 -0.400 0.000 2.688 231 S HA 0.713 5.183 4.470 0.001 0.000 0.275 231 S C -1.373 172.807 174.600 -0.699 0.000 1.175 231 S CA -0.072 57.603 58.200 -0.875 0.000 0.818 231 S CB 1.174 64.057 63.200 -0.528 0.000 1.157 231 S HN 1.686 nan 8.310 nan 0.000 0.482 232 V N 0.216 119.654 119.914 -0.794 0.000 2.777 232 V HA 0.796 4.917 4.120 0.001 0.000 0.306 232 V C -0.443 175.595 176.094 -0.093 0.000 1.112 232 V CA -0.129 61.992 62.300 -0.299 0.000 0.917 232 V CB 1.381 33.085 31.823 -0.198 0.000 1.018 232 V HN 1.677 nan 8.190 nan 0.000 0.426 233 A N 4.382 127.172 122.820 -0.050 0.000 2.331 233 A HA 0.699 5.020 4.320 0.001 0.000 0.283 233 A C 1.300 178.895 177.584 0.019 0.000 1.142 233 A CA 0.465 52.507 52.037 0.007 0.000 0.812 233 A CB 0.630 19.626 19.000 -0.007 0.000 1.074 233 A HN 2.603 nan 8.150 nan 0.000 0.497 234 G N 0.306 109.131 108.800 0.041 0.000 2.176 234 G HA2 -0.186 3.774 3.960 0.001 0.000 0.253 234 G HA3 -0.186 3.774 3.960 0.001 0.000 0.253 234 G C 0.066 174.989 174.900 0.038 0.000 0.979 234 G CA 0.608 45.728 45.100 0.034 0.000 0.641 234 G HN 1.252 nan 8.290 nan 0.000 0.530 235 Q N 0.169 120.006 119.800 0.061 0.000 2.340 235 Q HA 0.452 4.792 4.340 0.001 0.000 0.276 235 Q C -1.597 174.474 176.000 0.119 0.000 1.048 235 Q CA -0.856 54.982 55.803 0.058 0.000 0.832 235 Q CB 1.406 30.163 28.738 0.032 0.000 1.373 235 Q HN 0.116 nan 8.270 nan 0.000 0.409 236 D N 2.382 122.818 120.400 0.060 0.000 2.362 236 D HA 0.293 4.933 4.640 0.001 0.000 0.242 236 D C -0.814 175.524 176.300 0.063 0.000 1.132 236 D CA 0.852 54.855 54.000 0.006 0.000 0.907 236 D CB 0.441 41.212 40.800 -0.049 0.000 1.195 236 D HN 0.423 nan 8.370 nan 0.000 0.429 237 Y N -1.908 118.339 120.300 -0.089 0.000 2.609 237 Y HA 0.589 5.139 4.550 0.001 0.000 0.336 237 Y C -1.171 174.603 175.900 -0.209 0.000 1.129 237 Y CA -1.315 56.712 58.100 -0.122 0.000 1.040 237 Y CB 0.752 39.160 38.460 -0.087 0.000 1.310 237 Y HN 0.209 nan 8.280 nan 0.000 0.460 238 V N -1.387 118.439 119.914 -0.146 0.000 3.102 238 V HA 0.627 4.747 4.120 0.001 0.000 0.312 238 V C -0.983 175.079 176.094 -0.053 0.000 1.135 238 V CA -0.926 61.196 62.300 -0.298 0.000 1.022 238 V CB 2.024 33.365 31.823 -0.803 0.000 1.056 238 V HN 0.801 nan 8.190 nan 0.000 0.436 239 D N 1.954 122.330 120.400 -0.040 0.000 2.389 239 D HA 0.511 5.152 4.640 0.001 0.000 0.247 239 D C 0.615 176.999 176.300 0.140 0.000 1.128 239 D CA 1.051 55.083 54.000 0.053 0.000 0.884 239 D CB 1.599 42.428 40.800 0.048 0.000 1.194 239 D HN 1.035 nan 8.370 nan 0.000 0.441 240 G N 0.922 109.805 108.800 0.139 0.000 2.508 240 G HA2 0.436 4.396 3.960 0.001 0.000 0.278 240 G HA3 0.436 4.396 3.960 0.001 0.000 0.278 240 G C 0.035 174.984 174.900 0.082 0.000 1.389 240 G CA -0.581 44.615 45.100 0.160 0.000 1.050 240 G HN 0.494 nan 8.290 nan 0.000 0.522 241 I N 0.514 121.061 120.570 -0.037 0.000 2.331 241 I HA 0.150 4.321 4.170 0.001 0.000 0.292 241 I C 0.331 176.418 176.117 -0.049 0.000 0.998 241 I CA -0.247 61.013 61.300 -0.068 0.000 1.267 241 I CB 1.676 39.570 38.000 -0.177 0.000 1.386 241 I HN 0.188 nan 8.210 nan 0.000 0.476 242 S N 4.639 120.323 115.700 -0.026 0.000 2.546 242 S HA 0.197 4.668 4.470 0.001 0.000 0.290 242 S C 1.143 175.724 174.600 -0.033 0.000 1.262 242 S CA 0.629 58.815 58.200 -0.023 0.000 1.083 242 S CB 0.558 63.751 63.200 -0.012 0.000 0.859 242 S HN 1.111 nan 8.310 nan 0.000 0.495 243 G N 2.774 111.554 108.800 -0.034 0.000 2.162 243 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 243 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 243 G C 0.422 175.293 174.900 -0.047 0.000 0.976 243 G CA -0.038 45.043 45.100 -0.033 0.000 0.655 243 G HN 1.172 nan 8.290 nan 0.000 0.533 244 G N -0.620 108.138 108.800 -0.070 0.000 4.637 244 G HA2 0.491 4.451 3.960 0.001 0.000 0.294 244 G HA3 0.491 4.451 3.960 0.001 0.000 0.294 244 G C 0.919 175.752 174.900 -0.113 0.000 1.215 244 G CA 1.289 46.327 45.100 -0.103 0.000 0.943 244 G HN 0.331 nan 8.290 nan 0.000 0.572 245 T N 1.173 115.673 114.554 -0.089 0.000 2.607 245 T HA -0.173 4.178 4.350 0.001 0.000 0.267 245 T C 2.425 177.066 174.700 -0.099 0.000 1.049 245 T CA 1.111 63.161 62.100 -0.083 0.000 1.162 245 T CB -0.108 68.717 68.868 -0.071 0.000 0.863 245 T HN 0.329 nan 8.240 nan 0.000 0.424 246 I N 1.057 121.556 120.570 -0.118 0.000 2.163 246 I HA -0.200 3.971 4.170 0.001 0.000 0.243 246 I C 2.719 178.753 176.117 -0.138 0.000 1.085 246 I CA 1.290 62.510 61.300 -0.135 0.000 1.347 246 I CB -0.748 37.142 38.000 -0.183 0.000 1.044 246 I HN 0.299 nan 8.210 nan 0.000 0.408 247 T N -0.021 114.438 114.554 -0.159 0.000 2.746 247 T HA -0.137 4.213 4.350 0.001 0.000 0.267 247 T C 2.113 176.707 174.700 -0.176 0.000 1.039 247 T CA 1.672 63.668 62.100 -0.174 0.000 1.142 247 T CB -0.192 68.548 68.868 -0.213 0.000 0.866 247 T HN 0.280 nan 8.240 nan 0.000 0.444 248 S N 1.005 116.602 115.700 -0.171 0.000 2.356 248 S HA -0.109 4.361 4.470 0.001 0.000 0.223 248 S C 2.017 176.584 174.600 -0.054 0.000 1.032 248 S CA 1.200 59.323 58.200 -0.128 0.000 1.005 248 S CB -0.248 62.899 63.200 -0.088 0.000 0.867 248 S HN 0.507 nan 8.310 nan 0.000 0.449 249 K N 0.988 121.353 120.400 -0.059 0.000 2.097 249 K HA -0.087 4.233 4.320 0.001 0.000 0.206 249 K C 2.208 178.787 176.600 -0.035 0.000 1.049 249 K CA 1.274 57.536 56.287 -0.041 0.000 0.933 249 K CB -0.555 31.912 32.500 -0.056 0.000 0.717 249 K HN 0.376 nan 8.250 nan 0.000 0.442 250 G N 0.475 109.242 108.800 -0.055 0.000 2.422 250 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 250 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 250 G C 1.446 176.333 174.900 -0.021 0.000 1.146 250 G CA 0.880 45.957 45.100 -0.039 0.000 0.769 250 G HN 0.199 nan 8.290 nan 0.000 0.547 251 V N 1.109 120.994 119.914 -0.048 0.000 2.307 251 V HA -0.162 3.959 4.120 0.001 0.000 0.245 251 V C 2.586 178.706 176.094 0.044 0.000 1.045 251 V CA 2.079 64.353 62.300 -0.043 0.000 1.024 251 V CB -0.333 31.411 31.823 -0.132 0.000 0.651 251 V HN 0.364 nan 8.190 nan 0.000 0.449 252 D N 0.199 120.639 120.400 0.066 0.000 2.104 252 D HA -0.145 4.496 4.640 0.001 0.000 0.194 252 D C 1.246 177.606 176.300 0.100 0.000 0.994 252 D CA 1.110 55.167 54.000 0.095 0.000 0.830 252 D CB -0.002 40.831 40.800 0.056 0.000 0.959 252 D HN 0.638 nan 8.370 nan 0.000 0.452 256 F N 2.206 122.206 119.950 0.083 0.000 2.102 256 F HA -0.138 4.389 4.527 0.000 0.000 0.298 256 F C 2.189 178.103 175.800 0.190 0.000 1.105 256 F CA 2.283 60.371 58.000 0.147 0.000 1.239 256 F CB -0.024 39.017 39.000 0.070 0.000 0.991 256 F HN 0.099 nan 8.300 nan 0.000 0.474 257 N N -0.030 118.830 118.700 0.266 0.000 2.188 257 N HA -0.129 4.612 4.740 0.001 0.000 0.184 257 N C 2.004 177.505 175.510 -0.014 0.000 1.018 257 N CA 1.513 54.638 53.050 0.126 0.000 0.858 257 N CB -0.552 38.014 38.487 0.131 0.000 0.989 257 N HN 0.260 nan 8.380 nan 0.000 0.426 258 S N 1.066 116.744 115.700 -0.036 0.000 2.357 258 S HA 0.106 4.576 4.470 0.001 0.000 0.221 258 S C 2.107 176.765 174.600 0.096 0.000 1.031 258 S CA 0.459 58.654 58.200 -0.007 0.000 0.982 258 S CB -0.153 63.030 63.200 -0.029 0.000 0.853 258 S HN 0.218 nan 8.310 nan 0.000 0.458 259 L N 2.148 123.428 121.223 0.095 0.000 2.201 259 L HA -0.092 4.248 4.340 0.001 0.000 0.212 259 L C 2.691 179.457 176.870 -0.172 0.000 1.105 259 L CA 1.141 56.053 54.840 0.120 0.000 0.775 259 L CB -0.812 41.367 42.059 0.199 0.000 0.913 259 L HN 0.429 nan 8.230 nan 0.000 0.440 260 S N 0.073 115.548 115.700 -0.375 0.000 2.383 260 S HA -0.172 4.298 4.470 0.001 0.000 0.229 260 S C 2.102 176.396 174.600 -0.510 0.000 1.030 260 S CA 1.179 58.969 58.200 -0.682 0.000 1.002 260 S CB -1.117 61.771 63.200 -0.521 0.000 0.829 260 S HN 0.447 nan 8.310 nan 0.000 0.467 261 G N -0.102 108.375 108.800 -0.539 0.000 2.432 261 G HA2 -0.117 3.843 3.960 0.001 0.000 0.219 261 G HA3 -0.117 3.843 3.960 0.001 0.000 0.219 261 G C 1.001 175.352 174.900 -0.914 0.000 1.135 261 G CA 0.697 45.167 45.100 -1.050 0.000 0.767 261 G HN 0.668 nan 8.290 nan 0.000 0.550 262 Y N -0.028 119.982 120.300 -0.484 0.000 2.490 262 Y HA 0.181 4.732 4.550 0.000 0.000 0.281 262 Y C 2.553 178.420 175.900 -0.054 0.000 1.174 262 Y CA -0.370 57.621 58.100 -0.181 0.000 1.295 262 Y CB 0.196 38.619 38.460 -0.060 0.000 1.062 262 Y HN 0.023 nan 8.280 nan 0.000 0.522 263 V N 0.125 119.994 119.914 -0.076 0.000 2.332 263 V HA -0.313 3.808 4.120 0.001 0.000 0.248 263 V C 2.247 178.385 176.094 0.075 0.000 1.055 263 V CA 1.706 63.992 62.300 -0.024 0.000 1.038 263 V CB -0.289 31.350 31.823 -0.307 0.000 0.651 263 V HN 0.302 nan 8.190 nan 0.000 0.450 264 K N -0.685 119.736 120.400 0.035 0.000 2.097 264 K HA -0.134 4.186 4.320 0.001 0.000 0.206 264 K C 2.001 178.650 176.600 0.082 0.000 1.049 264 K CA 1.443 57.758 56.287 0.046 0.000 0.933 264 K CB -0.700 31.823 32.500 0.039 0.000 0.717 264 K HN 0.527 nan 8.250 nan 0.000 0.442 265 F N 1.778 121.745 119.950 0.028 0.000 2.102 265 F HA -0.125 4.402 4.527 0.001 0.000 0.298 265 F C 1.909 177.698 175.800 -0.018 0.000 1.105 265 F CA 1.177 59.202 58.000 0.043 0.000 1.239 265 F CB -0.256 38.824 39.000 0.133 0.000 0.991 265 F HN -0.134 nan 8.300 nan 0.000 0.474 266 L N -0.141 121.098 121.223 0.027 0.000 2.141 266 L HA -0.170 4.171 4.340 0.001 0.000 0.209 266 L C 2.298 179.008 176.870 -0.266 0.000 1.094 266 L CA 1.730 56.503 54.840 -0.111 0.000 0.763 266 L CB -1.043 41.151 42.059 0.225 0.000 0.908 266 L HN 0.343 nan 8.230 nan 0.000 0.437 267 T N -4.947 109.488 114.554 -0.197 0.000 3.107 267 T HA 0.041 4.391 4.350 0.001 0.000 0.249 267 T C 0.956 175.533 174.700 -0.205 0.000 1.096 267 T CA -0.160 61.792 62.100 -0.247 0.000 1.012 267 T CB 0.052 68.821 68.868 -0.164 0.000 0.977 267 T HN 0.070 nan 8.240 nan 0.000 0.527 268 S N 1.801 117.366 115.700 -0.225 0.000 2.537 268 S HA 0.313 4.784 4.470 0.001 0.000 0.286 268 S C -0.400 174.081 174.600 -0.198 0.000 1.299 268 S CA -0.424 57.662 58.200 -0.191 0.000 1.067 268 S CB 0.413 63.489 63.200 -0.208 0.000 0.864 268 S HN 0.654 nan 8.310 nan 0.000 0.494 269 Q N 4.108 123.828 119.800 -0.135 0.000 2.268 269 Q HA 0.409 4.749 4.340 0.001 0.000 0.266 269 Q C -0.792 175.161 176.000 -0.079 0.000 1.006 269 Q CA -0.624 55.111 55.803 -0.114 0.000 0.824 269 Q CB 0.931 29.604 28.738 -0.108 0.000 1.306 269 Q HN 0.707 nan 8.270 nan 0.000 0.424 270 N N 0.000 118.660 118.700 -0.067 0.000 1.763 270 N HA 0.000 4.740 4.740 0.001 0.000 0.220 270 N CA 0.000 53.022 53.050 -0.048 0.000 0.885 270 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667