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 3fws_1_B DATA FIRST_RESID 64 DATA SEQUENCE GKTGTQLLAD KLKKLQVKDF QSIPVVIHEN VSVYDAICTM FLEDVGTLFV DATA SEQUENCE VDRDAVLVGV LSRKDLLRAS IGQQELTSVP VHIIMTRMPN ITVCRREDYV DATA SEQUENCE MDIAKHLIEK QIDALPVIKD TDKGFEVIGR VTKTNMTKIL VSLSEN 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 64 G C 0.000 174.891 174.900 -0.015 0.000 0.946 64 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 65 K N -0.611 119.780 120.400 -0.014 0.000 2.353 65 K HA 0.247 4.567 4.320 0.000 0.000 0.195 65 K C 0.720 177.313 176.600 -0.012 0.000 1.031 65 K CA 0.737 57.017 56.287 -0.012 0.000 1.079 65 K CB 0.860 33.353 32.500 -0.011 0.000 0.857 65 K HN 0.657 nan 8.250 nan 0.000 0.535 66 T N -4.315 110.231 114.554 -0.013 0.000 2.930 66 T HA 0.368 4.718 4.350 0.000 0.000 0.290 66 T C 1.277 175.969 174.700 -0.014 0.000 1.052 66 T CA -0.619 61.473 62.100 -0.013 0.000 1.017 66 T CB 1.807 70.667 68.868 -0.013 0.000 1.137 66 T HN 0.012 nan 8.240 nan 0.000 0.511 67 G N 0.659 109.452 108.800 -0.012 0.000 2.442 67 G HA2 -0.218 3.743 3.960 0.000 0.000 0.219 67 G HA3 -0.218 3.743 3.960 0.000 0.000 0.219 67 G C 1.565 176.455 174.900 -0.016 0.000 1.141 67 G CA 1.601 46.694 45.100 -0.013 0.000 0.763 67 G HN 1.076 nan 8.290 nan 0.000 0.554 68 T N -1.591 112.953 114.554 -0.017 0.000 2.867 68 T HA -0.082 4.269 4.350 0.000 0.000 0.268 68 T C 2.225 176.910 174.700 -0.025 0.000 1.057 68 T CA 1.586 63.673 62.100 -0.021 0.000 1.136 68 T CB -0.270 68.586 68.868 -0.020 0.000 0.874 68 T HN 0.403 nan 8.240 nan 0.000 0.466 69 Q N 0.505 120.291 119.800 -0.024 0.000 2.079 69 Q HA 0.131 4.471 4.340 0.000 0.000 0.200 69 Q C 2.465 178.447 176.000 -0.030 0.000 0.974 69 Q CA 1.133 56.919 55.803 -0.028 0.000 0.840 69 Q CB -0.376 28.347 28.738 -0.024 0.000 0.898 69 Q HN 0.501 nan 8.270 nan 0.000 0.430 70 L N 0.315 121.523 121.223 -0.024 0.000 2.012 70 L HA -0.251 4.089 4.340 0.000 0.000 0.210 70 L C 2.399 179.252 176.870 -0.027 0.000 1.073 70 L CA 0.722 55.548 54.840 -0.024 0.000 0.748 70 L CB -0.559 41.490 42.059 -0.017 0.000 0.891 70 L HN 0.293 nan 8.230 nan 0.000 0.431 71 L N 0.330 121.537 121.223 -0.027 0.000 1.978 71 L HA -0.285 4.055 4.340 0.000 0.000 0.218 71 L C 2.680 179.523 176.870 -0.044 0.000 1.075 71 L CA 2.305 57.126 54.840 -0.032 0.000 0.767 71 L CB -0.953 41.089 42.059 -0.029 0.000 0.890 71 L HN 0.214 nan 8.230 nan 0.000 0.434 72 A N -0.881 121.911 122.820 -0.047 0.000 1.903 72 A HA -0.308 4.012 4.320 0.000 0.000 0.219 72 A C 2.050 179.590 177.584 -0.073 0.000 1.191 72 A CA 2.255 54.256 52.037 -0.060 0.000 0.638 72 A CB -1.110 17.858 19.000 -0.053 0.000 0.823 72 A HN 0.634 nan 8.150 nan 0.000 0.451 73 D N -0.670 119.692 120.400 -0.063 0.000 2.117 73 D HA -0.118 4.522 4.640 0.000 0.000 0.197 73 D C 1.982 178.237 176.300 -0.075 0.000 0.987 73 D CA 1.592 55.550 54.000 -0.070 0.000 0.829 73 D CB -0.233 40.537 40.800 -0.050 0.000 0.961 73 D HN 0.408 nan 8.370 nan 0.000 0.460 74 K N 0.297 120.664 120.400 -0.055 0.000 2.026 74 K HA 0.003 4.323 4.320 0.000 0.000 0.208 74 K C 2.259 178.819 176.600 -0.067 0.000 1.048 74 K CA 0.414 56.674 56.287 -0.044 0.000 0.929 74 K CB -0.338 32.149 32.500 -0.021 0.000 0.713 74 K HN 0.073 nan 8.250 nan 0.000 0.439 75 L N 0.832 122.005 121.223 -0.084 0.000 2.043 75 L HA -0.278 4.062 4.340 0.000 0.000 0.212 75 L C 2.029 178.816 176.870 -0.140 0.000 1.075 75 L CA 1.529 56.300 54.840 -0.114 0.000 0.752 75 L CB -0.383 41.610 42.059 -0.109 0.000 0.891 75 L HN 0.193 nan 8.230 nan 0.000 0.432 76 K N -0.378 119.924 120.400 -0.164 0.000 2.442 76 K HA -0.107 4.213 4.320 0.000 0.000 0.198 76 K C 1.588 177.930 176.600 -0.429 0.000 1.042 76 K CA 0.632 56.762 56.287 -0.263 0.000 0.958 76 K CB 0.131 32.481 32.500 -0.251 0.000 0.766 76 K HN 0.175 nan 8.250 nan 0.000 0.474 77 K N 0.480 120.732 120.400 -0.247 0.000 2.353 77 K HA 0.163 4.483 4.320 0.000 0.000 0.195 77 K C 0.443 177.108 176.600 0.109 0.000 1.031 77 K CA 0.050 56.244 56.287 -0.155 0.000 1.079 77 K CB 0.350 32.817 32.500 -0.055 0.000 0.857 77 K HN 0.121 nan 8.250 nan 0.000 0.535 78 L N 2.314 123.581 121.223 0.073 0.000 2.490 78 L HA -0.017 4.323 4.340 0.000 0.000 0.274 78 L C 0.373 177.419 176.870 0.293 0.000 1.201 78 L CA 0.612 55.555 54.840 0.171 0.000 0.869 78 L CB 0.082 42.070 42.059 -0.118 0.000 1.123 78 L HN 0.028 nan 8.230 nan 0.000 0.484 79 Q N 1.386 121.395 119.800 0.349 0.000 2.345 79 Q HA 0.229 4.569 4.340 0.000 0.000 0.268 79 Q C 0.875 177.040 176.000 0.275 0.000 1.054 79 Q CA -0.787 55.166 55.803 0.250 0.000 0.835 79 Q CB 2.591 31.410 28.738 0.134 0.000 1.339 79 Q HN 0.427 nan 8.270 nan 0.000 0.447 80 V N 2.421 122.435 119.914 0.166 0.000 2.317 80 V HA -0.393 3.728 4.120 0.000 0.000 0.251 80 V C 2.160 178.324 176.094 0.116 0.000 1.065 80 V CA 2.625 65.013 62.300 0.147 0.000 1.049 80 V CB -0.777 31.082 31.823 0.060 0.000 0.651 80 V HN 0.827 nan 8.190 nan 0.000 0.450 81 K N 0.049 120.482 120.400 0.055 0.000 2.160 81 K HA -0.237 4.083 4.320 0.000 0.000 0.206 81 K C 1.341 177.912 176.600 -0.048 0.000 1.047 81 K CA 2.159 58.447 56.287 0.001 0.000 0.930 81 K CB -0.385 32.106 32.500 -0.014 0.000 0.720 81 K HN 0.426 nan 8.250 nan 0.000 0.450 82 D N -0.392 119.963 120.400 -0.076 0.000 2.349 82 D HA 0.034 4.675 4.640 0.000 0.000 0.215 82 D C -0.034 175.791 176.300 -0.791 0.000 1.016 82 D CA 0.608 54.364 54.000 -0.406 0.000 0.870 82 D CB 0.236 40.738 40.800 -0.496 0.000 0.917 82 D HN 0.280 nan 8.370 nan 0.000 0.524 83 F N 0.811 120.769 119.950 0.014 0.000 2.733 83 F HA 0.179 4.706 4.527 0.000 0.000 0.380 83 F C 0.548 176.358 175.800 0.017 0.000 1.324 83 F CA -0.733 57.276 58.000 0.016 0.000 1.178 83 F CB 0.452 39.463 39.000 0.019 0.000 1.093 83 F HN -0.242 nan 8.300 nan 0.000 0.512 84 Q N -0.874 118.983 119.800 0.095 0.000 2.240 84 Q HA 0.816 5.156 4.340 0.000 0.000 0.260 84 Q C -0.566 175.468 176.000 0.056 0.000 1.018 84 Q CA -0.908 54.944 55.803 0.082 0.000 0.898 84 Q CB 2.048 30.819 28.738 0.055 0.000 1.301 84 Q HN 0.023 nan 8.270 nan 0.000 0.469 85 S N 0.144 115.882 115.700 0.064 0.000 2.704 85 S HA 0.455 4.925 4.470 0.000 0.000 0.305 85 S C -0.433 174.202 174.600 0.058 0.000 1.107 85 S CA -0.789 57.442 58.200 0.052 0.000 0.993 85 S CB 1.005 64.237 63.200 0.054 0.000 1.110 85 S HN 0.642 nan 8.310 nan 0.000 0.534 86 I N 4.075 124.673 120.570 0.046 0.000 2.710 86 I HA 0.192 4.362 4.170 0.000 0.000 0.286 86 I C -2.202 173.965 176.117 0.083 0.000 1.181 86 I CA -1.231 60.099 61.300 0.051 0.000 1.430 86 I CB 0.484 38.504 38.000 0.033 0.000 1.367 86 I HN 0.313 nan 8.210 nan 0.000 0.577 87 P HA 0.227 nan 4.420 nan 0.000 0.284 87 P C -1.449 175.924 177.300 0.123 0.000 1.258 87 P CA -0.328 62.889 63.100 0.195 0.000 0.824 87 P CB 1.466 33.305 31.700 0.233 0.000 1.038 88 V N 2.819 122.777 119.914 0.073 0.000 2.409 88 V HA 0.332 4.453 4.120 0.000 0.000 0.291 88 V C 0.246 176.348 176.094 0.014 0.000 1.020 88 V CA -0.611 61.691 62.300 0.003 0.000 0.848 88 V CB 1.859 33.641 31.823 -0.068 0.000 0.990 88 V HN 0.293 nan 8.190 nan 0.000 0.430 89 V N 6.390 126.345 119.914 0.068 0.000 2.680 89 V HA 0.645 4.765 4.120 0.000 0.000 0.309 89 V C -0.336 175.805 176.094 0.077 0.000 1.052 89 V CA -0.531 61.836 62.300 0.111 0.000 0.908 89 V CB 2.119 34.030 31.823 0.147 0.000 1.001 89 V HN 0.839 nan 8.190 nan 0.000 0.431 90 I N -0.083 120.537 120.570 0.083 0.000 2.934 90 I HA 0.586 4.756 4.170 0.000 0.000 0.306 90 I C -0.115 176.081 176.117 0.130 0.000 1.110 90 I CA -0.843 60.511 61.300 0.089 0.000 1.019 90 I CB 1.979 40.010 38.000 0.052 0.000 1.227 90 I HN 0.653 nan 8.210 nan 0.000 0.434 91 H N 3.415 122.516 119.070 0.051 0.000 2.732 91 H HA 0.058 4.614 4.556 0.000 0.000 0.351 91 H C 0.653 176.025 175.328 0.074 0.000 1.090 91 H CA 0.649 56.733 56.048 0.060 0.000 1.431 91 H CB 1.503 31.297 29.762 0.053 0.000 1.447 91 H HN 0.924 nan 8.280 nan 0.000 0.582 92 E N 2.923 122.806 120.200 -0.529 0.000 2.338 92 E HA -0.167 4.183 4.350 0.000 0.000 0.197 92 E C 0.304 176.838 176.600 -0.110 0.000 1.007 92 E CA 0.836 57.076 56.400 -0.267 0.000 0.849 92 E CB 0.127 29.712 29.700 -0.191 0.000 0.774 92 E HN 0.483 nan 8.360 nan 0.000 0.506 93 N N 0.690 119.293 118.700 -0.162 0.000 2.398 93 N HA 0.062 4.802 4.740 0.000 0.000 0.188 93 N C -0.293 175.305 175.510 0.147 0.000 1.122 93 N CA 0.051 53.205 53.050 0.172 0.000 0.866 93 N CB 0.575 39.265 38.487 0.337 0.000 0.970 93 N HN -0.001 nan 8.380 nan 0.000 0.462 94 V N 1.742 121.734 119.914 0.129 0.000 2.740 94 V HA 0.007 4.127 4.120 0.000 0.000 0.303 94 V C 0.858 176.979 176.094 0.046 0.000 1.054 94 V CA -0.415 61.944 62.300 0.098 0.000 1.106 94 V CB 0.880 32.761 31.823 0.096 0.000 0.957 94 V HN 0.319 nan 8.190 nan 0.000 0.486 95 S N 4.111 119.848 115.700 0.061 0.000 2.593 95 S HA 0.184 4.654 4.470 0.000 0.000 0.269 95 S C 1.098 175.730 174.600 0.053 0.000 1.334 95 S CA -0.487 57.744 58.200 0.052 0.000 1.015 95 S CB 1.360 64.617 63.200 0.096 0.000 0.912 95 S HN 0.397 nan 8.310 nan 0.000 0.541 96 V N 1.742 121.680 119.914 0.040 0.000 2.282 96 V HA -0.225 3.895 4.120 0.000 0.000 0.249 96 V C 2.026 178.173 176.094 0.088 0.000 1.057 96 V CA 2.556 64.883 62.300 0.045 0.000 1.032 96 V CB -1.564 30.280 31.823 0.034 0.000 0.645 96 V HN 0.968 nan 8.190 nan 0.000 0.447 97 Y N 1.542 121.844 120.300 0.005 0.000 2.114 97 Y HA -0.319 4.232 4.550 0.000 0.000 0.282 97 Y C 2.368 178.281 175.900 0.022 0.000 1.165 97 Y CA 2.278 60.385 58.100 0.012 0.000 1.148 97 Y CB -0.489 37.972 38.460 0.001 0.000 0.972 97 Y HN 0.332 nan 8.280 nan 0.000 0.504 98 D N 0.204 120.592 120.400 -0.019 0.000 2.123 98 D HA -0.191 4.449 4.640 0.000 0.000 0.196 98 D C 2.311 178.551 176.300 -0.100 0.000 0.992 98 D CA 1.564 55.502 54.000 -0.103 0.000 0.833 98 D CB -0.638 40.187 40.800 0.042 0.000 0.954 98 D HN 0.525 nan 8.370 nan 0.000 0.455 99 A N 0.527 123.322 122.820 -0.042 0.000 1.933 99 A HA -0.124 4.196 4.320 0.000 0.000 0.218 99 A C 2.369 179.932 177.584 -0.036 0.000 1.175 99 A CA 0.841 52.858 52.037 -0.032 0.000 0.628 99 A CB -0.622 18.368 19.000 -0.016 0.000 0.814 99 A HN 0.206 nan 8.150 nan 0.000 0.444 100 I N -0.749 119.798 120.570 -0.038 0.000 2.315 100 I HA -0.283 3.887 4.170 0.000 0.000 0.248 100 I C 2.447 178.607 176.117 0.072 0.000 1.117 100 I CA 0.831 62.155 61.300 0.040 0.000 1.404 100 I CB -0.461 37.571 38.000 0.053 0.000 1.071 100 I HN 0.371 nan 8.210 nan 0.000 0.419 101 C N 0.442 119.642 119.300 -0.166 0.000 2.398 101 C HA -0.196 4.264 4.460 0.000 0.000 0.276 101 C C 3.028 178.014 174.990 -0.006 0.000 1.222 101 C CA 1.676 60.602 59.018 -0.154 0.000 1.746 101 C CB -1.234 26.297 27.740 -0.348 0.000 2.039 101 C HN 0.506 nan 8.230 nan 0.000 0.470 102 T N 0.607 115.143 114.554 -0.031 0.000 2.720 102 T HA -0.219 4.131 4.350 0.000 0.000 0.268 102 T C 1.828 176.521 174.700 -0.011 0.000 1.037 102 T CA 1.535 63.625 62.100 -0.015 0.000 1.144 102 T CB -0.304 68.548 68.868 -0.026 0.000 0.864 102 T HN 0.489 nan 8.240 nan 0.000 0.444 103 M N -0.238 119.349 119.600 -0.022 0.000 2.108 103 M HA -0.075 4.405 4.480 0.000 0.000 0.261 103 M C 1.882 178.091 176.300 -0.152 0.000 1.066 103 M CA 1.816 57.050 55.300 -0.110 0.000 1.107 103 M CB -0.365 32.134 32.600 -0.167 0.000 1.356 103 M HN 0.255 nan 8.290 nan 0.000 0.406 104 F N -0.256 119.650 119.950 -0.072 0.000 2.163 104 F HA -0.206 4.321 4.527 0.000 0.000 0.297 104 F C 2.173 177.942 175.800 -0.050 0.000 1.094 104 F CA 1.120 59.085 58.000 -0.058 0.000 1.290 104 F CB -0.547 38.417 39.000 -0.061 0.000 1.017 104 F HN 0.070 nan 8.300 nan 0.000 0.483 105 L N -0.045 121.258 121.223 0.133 0.000 2.046 105 L HA -0.143 4.197 4.340 0.000 0.000 0.208 105 L C 2.078 178.964 176.870 0.028 0.000 1.077 105 L CA 1.817 56.695 54.840 0.063 0.000 0.747 105 L CB -0.385 41.692 42.059 0.030 0.000 0.896 105 L HN -0.010 nan 8.230 nan 0.000 0.432 106 E N -0.769 119.432 120.200 0.000 0.000 2.447 106 E HA -0.078 4.272 4.350 0.000 0.000 0.195 106 E C 0.114 176.690 176.600 -0.040 0.000 1.028 106 E CA 0.635 57.023 56.400 -0.021 0.000 0.876 106 E CB -0.041 29.639 29.700 -0.034 0.000 0.885 106 E HN 0.496 nan 8.360 nan 0.000 0.500 107 D N 0.329 120.693 120.400 -0.061 0.000 2.716 107 D HA -0.142 4.498 4.640 0.000 0.000 0.239 107 D C -0.686 175.551 176.300 -0.106 0.000 1.125 107 D CA 0.625 54.572 54.000 -0.088 0.000 0.681 107 D CB -1.232 39.540 40.800 -0.045 0.000 1.070 107 D HN 0.074 nan 8.370 nan 0.000 0.432 108 V N -3.316 116.514 119.914 -0.139 0.000 3.046 108 V HA 0.976 5.096 4.120 0.000 0.000 0.316 108 V C 1.466 177.454 176.094 -0.177 0.000 1.104 108 V CA -0.095 62.120 62.300 -0.142 0.000 1.006 108 V CB 1.936 33.668 31.823 -0.151 0.000 1.058 108 V HN 0.085 nan 8.190 nan 0.000 0.440 109 G N -0.167 108.539 108.800 -0.158 0.000 3.044 109 G HA2 0.435 4.396 3.960 0.000 0.000 0.223 109 G HA3 0.435 4.396 3.960 0.000 0.000 0.223 109 G C 0.336 175.142 174.900 -0.157 0.000 1.123 109 G CA 0.441 45.449 45.100 -0.153 0.000 0.765 109 G HN 0.761 nan 8.290 nan 0.000 0.546 110 T N 0.802 115.228 114.554 -0.213 0.000 2.921 110 T HA 0.556 4.907 4.350 0.000 0.000 0.297 110 T C -0.854 173.564 174.700 -0.471 0.000 1.013 110 T CA -0.365 61.566 62.100 -0.282 0.000 0.990 110 T CB 2.208 70.922 68.868 -0.257 0.000 1.023 110 T HN -0.055 nan 8.240 nan 0.000 0.447 111 L N 2.951 123.934 121.223 -0.401 0.000 2.325 111 L HA 0.678 5.018 4.340 0.000 0.000 0.278 111 L C -0.982 175.643 176.870 -0.409 0.000 1.023 111 L CA -0.979 53.611 54.840 -0.417 0.000 0.811 111 L CB 1.145 43.096 42.059 -0.180 0.000 1.249 111 L HN 0.521 nan 8.230 nan 0.000 0.431 112 F N 1.336 121.294 119.950 0.013 0.000 2.422 112 F HA 0.506 5.033 4.527 0.000 0.000 0.333 112 F C 0.167 175.981 175.800 0.024 0.000 1.095 112 F CA -0.937 57.075 58.000 0.020 0.000 1.038 112 F CB 1.642 40.658 39.000 0.026 0.000 1.156 112 F HN -0.055 nan 8.300 nan 0.000 0.483 113 V N 3.967 124.008 119.914 0.212 0.000 2.435 113 V HA 0.677 4.797 4.120 0.000 0.000 0.290 113 V C -0.266 175.889 176.094 0.102 0.000 1.030 113 V CA -0.818 61.550 62.300 0.113 0.000 0.881 113 V CB 1.456 33.318 31.823 0.066 0.000 0.983 113 V HN 0.658 nan 8.190 nan 0.000 0.445 114 V N 1.124 121.089 119.914 0.086 0.000 3.046 114 V HA 0.849 4.970 4.120 0.000 0.000 0.316 114 V C -0.450 175.681 176.094 0.062 0.000 1.104 114 V CA -0.767 61.585 62.300 0.086 0.000 1.006 114 V CB 2.069 33.963 31.823 0.120 0.000 1.058 114 V HN 0.833 nan 8.190 nan 0.000 0.440 115 D N 1.289 121.734 120.400 0.075 0.000 2.539 115 D HA 0.327 4.967 4.640 0.000 0.000 0.280 115 D C 1.059 177.508 176.300 0.249 0.000 1.208 115 D CA -0.668 53.393 54.000 0.102 0.000 1.088 115 D CB 0.595 41.418 40.800 0.039 0.000 1.149 115 D HN 0.458 nan 8.370 nan 0.000 0.596 116 R N -0.979 119.671 120.500 0.250 0.000 2.159 116 R HA -0.082 4.258 4.340 0.000 0.000 0.237 116 R C 0.189 176.533 176.300 0.074 0.000 1.131 116 R CA 1.207 57.393 56.100 0.145 0.000 0.982 116 R CB -0.077 30.279 30.300 0.094 0.000 0.868 116 R HN 0.485 nan 8.270 nan 0.000 0.453 117 D N -0.765 119.677 120.400 0.070 0.000 2.368 117 D HA 0.132 4.773 4.640 0.000 0.000 0.218 117 D C 0.216 176.546 176.300 0.050 0.000 1.112 117 D CA 0.440 54.466 54.000 0.043 0.000 0.834 117 D CB 0.890 41.706 40.800 0.027 0.000 0.953 117 D HN 0.147 nan 8.370 nan 0.000 0.505 118 A N -0.016 122.848 122.820 0.074 0.000 2.869 118 A HA -0.197 4.124 4.320 0.000 0.000 0.280 118 A C 0.234 177.859 177.584 0.068 0.000 1.458 118 A CA 0.321 52.404 52.037 0.077 0.000 0.776 118 A CB -2.029 17.007 19.000 0.061 0.000 1.028 118 A HN 0.184 nan 8.150 nan 0.000 0.547 119 V N 0.328 120.278 119.914 0.061 0.000 2.472 119 V HA 0.523 4.643 4.120 0.000 0.000 0.290 119 V C 0.674 176.801 176.094 0.054 0.000 1.037 119 V CA -0.176 62.154 62.300 0.049 0.000 0.908 119 V CB 1.587 33.418 31.823 0.013 0.000 0.985 119 V HN 0.839 nan 8.190 nan 0.000 0.454 120 L N 6.483 127.752 121.223 0.075 0.000 2.559 120 L HA 0.099 4.439 4.340 0.000 0.000 0.274 120 L C 0.892 177.788 176.870 0.044 0.000 1.205 120 L CA 1.087 55.976 54.840 0.081 0.000 0.907 120 L CB 1.086 43.213 42.059 0.113 0.000 1.153 120 L HN 0.625 nan 8.230 nan 0.000 0.490 121 V N 1.653 121.594 119.914 0.046 0.000 3.562 121 V HA 0.747 4.868 4.120 0.000 0.000 0.270 121 V C 0.571 176.691 176.094 0.044 0.000 1.418 121 V CA 0.525 62.838 62.300 0.021 0.000 1.033 121 V CB -0.164 31.656 31.823 -0.005 0.000 0.820 121 V HN 0.945 nan 8.190 nan 0.000 0.441 122 G N 0.016 108.863 108.800 0.079 0.000 2.559 122 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 122 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 122 G C -1.539 173.449 174.900 0.146 0.000 1.424 122 G CA 0.058 45.212 45.100 0.090 0.000 0.786 122 G HN 1.147 nan 8.290 nan 0.000 0.485 123 V N -2.163 117.832 119.914 0.134 0.000 3.040 123 V HA 0.914 5.034 4.120 0.000 0.000 0.312 123 V C -0.794 175.341 176.094 0.069 0.000 1.115 123 V CA -1.156 61.240 62.300 0.161 0.000 0.998 123 V CB 1.755 33.716 31.823 0.230 0.000 1.042 123 V HN 0.766 nan 8.190 nan 0.000 0.433 124 L N 3.162 124.394 121.223 0.015 0.000 2.385 124 L HA 0.786 5.127 4.340 0.000 0.000 0.273 124 L C 0.257 177.097 176.870 -0.050 0.000 0.990 124 L CA -0.272 54.558 54.840 -0.017 0.000 0.821 124 L CB 2.303 44.344 42.059 -0.030 0.000 1.279 124 L HN 1.081 nan 8.230 nan 0.000 0.412 125 S N 1.870 117.550 115.700 -0.034 0.000 2.747 125 S HA 0.524 4.994 4.470 0.000 0.000 0.300 125 S C 0.844 175.413 174.600 -0.053 0.000 1.121 125 S CA -0.820 57.351 58.200 -0.049 0.000 0.995 125 S CB 1.909 65.095 63.200 -0.024 0.000 1.113 125 S HN 0.626 nan 8.310 nan 0.000 0.547 126 R N 0.524 120.985 120.500 -0.065 0.000 2.081 126 R HA -0.024 4.316 4.340 0.000 0.000 0.235 126 R C 2.112 178.393 176.300 -0.031 0.000 1.131 126 R CA 1.733 57.794 56.100 -0.066 0.000 0.960 126 R CB -0.393 29.854 30.300 -0.088 0.000 0.856 126 R HN 0.649 nan 8.270 nan 0.000 0.436 127 K N 0.191 120.577 120.400 -0.022 0.000 2.148 127 K HA -0.102 4.219 4.320 0.000 0.000 0.204 127 K C 1.541 178.140 176.600 -0.001 0.000 1.050 127 K CA 1.330 57.612 56.287 -0.007 0.000 0.942 127 K CB 0.053 32.550 32.500 -0.004 0.000 0.724 127 K HN 0.145 nan 8.250 nan 0.000 0.446 128 D N 0.963 121.361 120.400 -0.004 0.000 2.116 128 D HA -0.186 4.455 4.640 0.000 0.000 0.193 128 D C 1.837 178.140 176.300 0.005 0.000 0.998 128 D CA 1.239 55.240 54.000 0.002 0.000 0.836 128 D CB -0.124 40.676 40.800 0.000 0.000 0.951 128 D HN 0.178 nan 8.370 nan 0.000 0.449 129 L N 0.099 121.324 121.223 0.002 0.000 2.109 129 L HA -0.095 4.245 4.340 0.000 0.000 0.207 129 L C 2.393 179.280 176.870 0.028 0.000 1.086 129 L CA 0.213 55.062 54.840 0.015 0.000 0.760 129 L CB -0.283 41.784 42.059 0.014 0.000 0.910 129 L HN 0.044 nan 8.230 nan 0.000 0.437 130 L N 0.308 121.545 121.223 0.024 0.000 2.093 130 L HA -0.173 4.167 4.340 0.000 0.000 0.208 130 L C 2.698 179.583 176.870 0.026 0.000 1.085 130 L CA 1.653 56.512 54.840 0.032 0.000 0.755 130 L CB -0.668 41.407 42.059 0.025 0.000 0.904 130 L HN 0.148 nan 8.230 nan 0.000 0.435 131 R N -0.515 119.996 120.500 0.018 0.000 2.075 131 R HA -0.121 4.219 4.340 0.000 0.000 0.232 131 R C 2.101 178.411 176.300 0.016 0.000 1.126 131 R CA 1.358 57.467 56.100 0.015 0.000 0.963 131 R CB -0.342 29.965 30.300 0.011 0.000 0.858 131 R HN 0.481 nan 8.270 nan 0.000 0.435 132 A N 0.500 123.331 122.820 0.018 0.000 1.930 132 A HA -0.142 4.178 4.320 0.000 0.000 0.217 132 A C 2.143 179.741 177.584 0.024 0.000 1.175 132 A CA 1.763 53.810 52.037 0.018 0.000 0.627 132 A CB -0.529 18.480 19.000 0.016 0.000 0.815 132 A HN 0.601 nan 8.150 nan 0.000 0.443 133 S N 0.081 115.801 115.700 0.033 0.000 2.461 133 S HA -0.018 4.452 4.470 0.000 0.000 0.228 133 S C 1.443 176.061 174.600 0.030 0.000 1.005 133 S CA 1.075 59.300 58.200 0.040 0.000 0.942 133 S CB -0.555 62.680 63.200 0.057 0.000 0.776 133 S HN 0.888 nan 8.310 nan 0.000 0.514 134 I N -0.922 119.663 120.570 0.025 0.000 4.082 134 I HA 0.542 4.712 4.170 0.000 0.000 0.337 134 I C 0.949 177.074 176.117 0.015 0.000 1.352 134 I CA -0.584 60.727 61.300 0.020 0.000 1.097 134 I CB -0.308 37.704 38.000 0.020 0.000 1.048 134 I HN 0.129 nan 8.210 nan 0.000 0.393 135 G N 1.495 110.303 108.800 0.014 0.000 2.636 135 G HA2 0.271 4.231 3.960 0.000 0.000 0.246 135 G HA3 0.271 4.231 3.960 0.000 0.000 0.246 135 G C 0.511 175.416 174.900 0.008 0.000 1.216 135 G CA 0.046 45.152 45.100 0.011 0.000 0.854 135 G HN 0.617 nan 8.290 nan 0.000 0.572 136 Q N -0.685 119.119 119.800 0.007 0.000 2.451 136 Q HA 0.085 4.426 4.340 0.000 0.000 0.206 136 Q C 0.403 176.405 176.000 0.004 0.000 0.947 136 Q CA 0.411 56.218 55.803 0.005 0.000 0.937 136 Q CB 0.191 28.932 28.738 0.004 0.000 1.025 136 Q HN 0.343 nan 8.270 nan 0.000 0.511 137 Q N 1.379 121.181 119.800 0.004 0.000 2.230 137 Q HA 0.158 4.499 4.340 0.000 0.000 0.248 137 Q C -0.450 175.552 176.000 0.003 0.000 0.915 137 Q CA -0.240 55.565 55.803 0.003 0.000 0.900 137 Q CB 1.249 29.988 28.738 0.003 0.000 1.229 137 Q HN 0.174 nan 8.270 nan 0.000 0.439 138 E N 2.946 123.146 120.200 0.000 0.000 2.081 138 E HA 0.026 4.376 4.350 0.000 0.000 0.270 138 E C -0.173 176.427 176.600 -0.000 0.000 1.180 138 E CA 0.163 56.563 56.400 -0.001 0.000 0.926 138 E CB -0.076 29.620 29.700 -0.006 0.000 1.035 138 E HN 0.529 nan 8.360 nan 0.000 0.418 139 L N 3.054 124.280 121.223 0.005 0.000 2.766 139 L HA 0.034 4.374 4.340 0.000 0.000 0.242 139 L C 1.986 178.863 176.870 0.012 0.000 1.136 139 L CA 0.501 55.343 54.840 0.003 0.000 0.933 139 L CB 0.286 42.347 42.059 0.003 0.000 1.241 139 L HN 0.407 nan 8.230 nan 0.000 0.522 140 T N -3.836 110.732 114.554 0.024 0.000 3.023 140 T HA -0.101 4.249 4.350 0.000 0.000 0.266 140 T C 1.883 176.615 174.700 0.054 0.000 1.093 140 T CA 1.087 63.221 62.100 0.056 0.000 1.129 140 T CB -0.154 68.760 68.868 0.076 0.000 0.899 140 T HN 0.327 nan 8.240 nan 0.000 0.491 141 S N 1.283 116.993 115.700 0.015 0.000 2.528 141 S HA 0.203 4.673 4.470 0.000 0.000 0.219 141 S C 0.900 175.500 174.600 -0.001 0.000 0.985 141 S CA -0.095 58.108 58.200 0.005 0.000 0.914 141 S CB -0.858 62.332 63.200 -0.016 0.000 0.776 141 S HN 0.680 nan 8.310 nan 0.000 0.526 142 V N -0.614 119.291 119.914 -0.015 0.000 2.834 142 V HA 0.554 4.675 4.120 0.000 0.000 0.301 142 V C -2.966 173.074 176.094 -0.090 0.000 1.066 142 V CA -2.635 59.634 62.300 -0.053 0.000 1.052 142 V CB 0.100 31.885 31.823 -0.063 0.000 1.021 142 V HN -0.018 nan 8.190 nan 0.000 0.480 143 P HA 0.110 nan 4.420 nan 0.000 0.266 143 P C 1.079 178.194 177.300 -0.309 0.000 1.195 143 P CA 0.342 63.279 63.100 -0.272 0.000 0.768 143 P CB 0.671 32.021 31.700 -0.583 0.000 0.838 144 V N 1.254 121.068 119.914 -0.167 0.000 2.688 144 V HA -0.281 3.839 4.120 0.000 0.000 0.256 144 V C 1.745 177.783 176.094 -0.093 0.000 1.084 144 V CA 2.192 64.431 62.300 -0.101 0.000 1.103 144 V CB -2.160 29.642 31.823 -0.035 0.000 0.688 144 V HN 0.660 nan 8.190 nan 0.000 0.480 145 H N -0.670 118.384 119.070 -0.026 0.000 2.521 145 H HA 0.080 4.636 4.556 0.000 0.000 0.286 145 H C 1.835 177.156 175.328 -0.013 0.000 1.034 145 H CA 1.500 57.530 56.048 -0.030 0.000 1.278 145 H CB -0.577 29.155 29.762 -0.050 0.000 1.386 145 H HN 0.383 nan 8.280 nan 0.000 0.567 146 I N 1.157 121.647 120.570 -0.133 0.000 2.353 146 I HA -0.098 4.072 4.170 0.000 0.000 0.248 146 I C 2.118 178.234 176.117 -0.001 0.000 1.119 146 I CA 1.005 62.288 61.300 -0.029 0.000 1.417 146 I CB -0.528 37.408 38.000 -0.106 0.000 1.078 146 I HN 0.599 nan 8.210 nan 0.000 0.421 147 I N -2.057 118.502 120.570 -0.018 0.000 4.082 147 I HA 0.181 4.352 4.170 0.000 0.000 0.337 147 I C 1.083 177.207 176.117 0.012 0.000 1.352 147 I CA -0.208 61.091 61.300 -0.001 0.000 1.097 147 I CB 0.017 38.012 38.000 -0.008 0.000 1.048 147 I HN -0.089 nan 8.210 nan 0.000 0.393 148 M N 1.242 120.856 119.600 0.022 0.000 2.228 148 M HA 0.387 4.867 4.480 0.000 0.000 0.326 148 M C -0.166 176.156 176.300 0.037 0.000 1.122 148 M CA 0.162 55.481 55.300 0.031 0.000 1.161 148 M CB 0.208 32.834 32.600 0.043 0.000 1.437 148 M HN -0.081 nan 8.290 nan 0.000 0.465 149 T N 3.382 117.960 114.554 0.040 0.000 2.834 149 T HA 0.274 4.624 4.350 0.000 0.000 0.298 149 T C 0.186 174.914 174.700 0.047 0.000 0.966 149 T CA -0.361 61.763 62.100 0.041 0.000 1.141 149 T CB 0.083 68.978 68.868 0.046 0.000 0.905 149 T HN 0.509 nan 8.240 nan 0.000 0.535 150 R N 2.653 123.175 120.500 0.037 0.000 2.598 150 R HA 0.427 4.767 4.340 0.000 0.000 0.279 150 R C 0.386 176.701 176.300 0.025 0.000 0.984 150 R CA -0.990 55.129 56.100 0.031 0.000 0.999 150 R CB 0.942 31.254 30.300 0.021 0.000 1.114 150 R HN 0.478 nan 8.270 nan 0.000 0.493 151 M N 2.947 122.557 119.600 0.017 0.000 2.245 151 M HA 0.048 4.528 4.480 0.000 0.000 0.312 151 M C -1.103 175.192 176.300 -0.008 0.000 1.070 151 M CA -1.265 54.037 55.300 0.004 0.000 1.162 151 M CB -0.008 32.577 32.600 -0.027 0.000 1.448 151 M HN 0.341 nan 8.290 nan 0.000 0.446 152 P HA 0.031 nan 4.420 nan 0.000 0.249 152 P C -0.229 177.084 177.300 0.022 0.000 1.229 152 P CA 0.708 63.805 63.100 -0.006 0.000 0.788 152 P CB -0.147 31.543 31.700 -0.016 0.000 1.072 153 N N 0.767 119.478 118.700 0.019 0.000 2.878 153 N HA 0.102 4.843 4.740 0.000 0.000 0.282 153 N C -0.166 175.362 175.510 0.030 0.000 1.284 153 N CA 0.001 53.063 53.050 0.021 0.000 1.053 153 N CB -0.211 38.286 38.487 0.016 0.000 1.382 153 N HN 0.125 nan 8.380 nan 0.000 0.529 154 I N 0.479 121.075 120.570 0.043 0.000 2.377 154 I HA 0.200 4.371 4.170 0.000 0.000 0.293 154 I C 0.434 176.559 176.117 0.014 0.000 0.987 154 I CA -0.473 60.852 61.300 0.043 0.000 1.185 154 I CB 1.515 39.555 38.000 0.066 0.000 1.341 154 I HN -0.016 nan 8.210 nan 0.000 0.455 155 T N 6.166 120.710 114.554 -0.017 0.000 2.749 155 T HA 0.456 4.806 4.350 0.000 0.000 0.295 155 T C 0.300 174.944 174.700 -0.094 0.000 0.936 155 T CA -0.390 61.664 62.100 -0.077 0.000 1.060 155 T CB 1.072 69.882 68.868 -0.097 0.000 0.904 155 T HN 0.514 nan 8.240 nan 0.000 0.500 156 V N 0.656 120.481 119.914 -0.148 0.000 3.158 156 V HA 0.952 5.072 4.120 0.000 0.000 0.315 156 V C 0.038 176.013 176.094 -0.199 0.000 1.148 156 V CA -1.199 60.972 62.300 -0.215 0.000 1.042 156 V CB 1.295 32.907 31.823 -0.350 0.000 1.101 156 V HN 1.129 nan 8.190 nan 0.000 0.448 157 C N 0.948 120.130 119.300 -0.198 0.000 3.213 157 C HA 0.912 5.372 4.460 0.000 0.000 0.319 157 C C -0.391 174.488 174.990 -0.185 0.000 1.386 157 C CA -0.864 58.067 59.018 -0.145 0.000 1.494 157 C CB 1.595 29.305 27.740 -0.049 0.000 1.905 157 C HN 1.171 nan 8.230 nan 0.000 0.456 158 R N -0.302 120.113 120.500 -0.142 0.000 2.892 158 R HA 0.534 4.875 4.340 0.000 0.000 0.265 158 R C 1.077 177.323 176.300 -0.090 0.000 1.025 158 R CA -0.818 55.200 56.100 -0.136 0.000 0.982 158 R CB 1.342 31.556 30.300 -0.142 0.000 1.185 158 R HN 0.717 nan 8.270 nan 0.000 0.484 159 R N 1.135 121.589 120.500 -0.076 0.000 2.105 159 R HA -0.146 4.194 4.340 0.000 0.000 0.239 159 R C 1.259 177.528 176.300 -0.052 0.000 1.135 159 R CA 1.640 57.711 56.100 -0.049 0.000 0.967 159 R CB 0.071 30.345 30.300 -0.043 0.000 0.861 159 R HN 0.595 nan 8.270 nan 0.000 0.442 160 E N 0.766 120.914 120.200 -0.086 0.000 2.479 160 E HA 0.015 4.365 4.350 0.000 0.000 0.193 160 E C -0.500 175.955 176.600 -0.242 0.000 1.049 160 E CA 0.070 56.391 56.400 -0.132 0.000 0.870 160 E CB -0.002 29.626 29.700 -0.119 0.000 0.944 160 E HN 0.127 nan 8.360 nan 0.000 0.492 161 D N 1.467 121.759 120.400 -0.180 0.000 2.400 161 D HA -0.003 4.637 4.640 0.000 0.000 0.238 161 D C -0.440 175.769 176.300 -0.151 0.000 1.157 161 D CA 0.244 54.129 54.000 -0.191 0.000 0.889 161 D CB 0.215 40.975 40.800 -0.067 0.000 1.199 161 D HN 0.016 nan 8.370 nan 0.000 0.436 162 Y N 0.664 120.968 120.300 0.007 0.000 2.359 162 Y HA 0.032 4.582 4.550 0.000 0.000 0.334 162 Y C 1.722 177.612 175.900 -0.017 0.000 1.058 162 Y CA -0.673 57.426 58.100 -0.002 0.000 1.244 162 Y CB 0.524 38.973 38.460 -0.019 0.000 1.187 162 Y HN 0.093 nan 8.280 nan 0.000 0.510 163 V N 2.681 122.691 119.914 0.160 0.000 2.313 163 V HA -0.411 3.709 4.120 0.000 0.000 0.253 163 V C 2.097 178.186 176.094 -0.008 0.000 1.070 163 V CA 1.939 64.262 62.300 0.039 0.000 1.057 163 V CB -0.456 31.317 31.823 -0.083 0.000 0.653 163 V HN 0.759 nan 8.190 nan 0.000 0.450 164 M N -0.751 118.836 119.600 -0.022 0.000 2.319 164 M HA -0.075 4.405 4.480 0.000 0.000 0.265 164 M C 1.848 178.104 176.300 -0.073 0.000 1.068 164 M CA 1.178 56.440 55.300 -0.064 0.000 1.118 164 M CB -1.355 31.190 32.600 -0.091 0.000 1.395 164 M HN 0.368 nan 8.290 nan 0.000 0.435 165 D N 0.628 121.008 120.400 -0.033 0.000 2.117 165 D HA -0.093 4.547 4.640 0.000 0.000 0.197 165 D C 2.029 178.186 176.300 -0.238 0.000 0.987 165 D CA 1.090 55.016 54.000 -0.123 0.000 0.829 165 D CB -0.161 40.638 40.800 -0.002 0.000 0.961 165 D HN 0.234 nan 8.370 nan 0.000 0.460 166 I N 1.448 121.984 120.570 -0.055 0.000 2.226 166 I HA -0.202 3.968 4.170 0.000 0.000 0.245 166 I C 2.415 178.523 176.117 -0.015 0.000 1.100 166 I CA 0.754 62.070 61.300 0.028 0.000 1.374 166 I CB -0.679 37.362 38.000 0.067 0.000 1.057 166 I HN -0.094 nan 8.210 nan 0.000 0.413 167 A N 0.065 122.857 122.820 -0.045 0.000 1.902 167 A HA -0.225 4.096 4.320 0.000 0.000 0.217 167 A C 2.338 179.887 177.584 -0.058 0.000 1.181 167 A CA 1.595 53.608 52.037 -0.040 0.000 0.623 167 A CB -0.510 18.458 19.000 -0.054 0.000 0.818 167 A HN 0.362 nan 8.150 nan 0.000 0.443 168 K N -1.045 119.281 120.400 -0.123 0.000 2.063 168 K HA -0.192 4.128 4.320 0.000 0.000 0.208 168 K C 1.874 178.416 176.600 -0.097 0.000 1.048 168 K CA 1.846 58.052 56.287 -0.135 0.000 0.928 168 K CB -0.414 31.966 32.500 -0.200 0.000 0.713 168 K HN 0.760 nan 8.250 nan 0.000 0.442 169 H N 0.708 119.781 119.070 0.005 0.000 2.353 169 H HA -0.068 4.488 4.556 0.000 0.000 0.300 169 H C 2.171 177.504 175.328 0.008 0.000 1.090 169 H CA 1.101 57.152 56.048 0.006 0.000 1.327 169 H CB -0.060 29.704 29.762 0.004 0.000 1.383 169 H HN 0.038 nan 8.280 nan 0.000 0.508 170 L N 0.075 121.368 121.223 0.118 0.000 2.042 170 L HA -0.199 4.141 4.340 0.000 0.000 0.210 170 L C 2.206 179.106 176.870 0.050 0.000 1.076 170 L CA 1.240 56.125 54.840 0.075 0.000 0.749 170 L CB -0.357 41.733 42.059 0.050 0.000 0.893 170 L HN 0.312 nan 8.230 nan 0.000 0.432 171 I N -0.516 120.073 120.570 0.031 0.000 2.233 171 I HA -0.237 3.933 4.170 0.000 0.000 0.243 171 I C 2.486 178.620 176.117 0.028 0.000 1.093 171 I CA 1.205 62.517 61.300 0.019 0.000 1.380 171 I CB -0.158 37.843 38.000 0.000 0.000 1.067 171 I HN 0.215 nan 8.210 nan 0.000 0.413 172 E N 0.695 120.919 120.200 0.040 0.000 2.106 172 E HA -0.204 4.146 4.350 0.000 0.000 0.192 172 E C 1.760 178.391 176.600 0.051 0.000 0.984 172 E CA 1.080 57.508 56.400 0.046 0.000 0.806 172 E CB 0.143 29.884 29.700 0.069 0.000 0.750 172 E HN 0.301 nan 8.360 nan 0.000 0.458 173 K N 0.165 120.604 120.400 0.065 0.000 2.404 173 K HA 0.067 4.387 4.320 0.000 0.000 0.194 173 K C -0.414 176.209 176.600 0.039 0.000 1.023 173 K CA 0.047 56.365 56.287 0.050 0.000 1.094 173 K CB 0.453 32.985 32.500 0.053 0.000 0.841 173 K HN 0.040 nan 8.250 nan 0.000 0.523 174 Q N 0.835 120.657 119.800 0.036 0.000 2.452 174 Q HA -0.193 4.147 4.340 0.000 0.000 0.318 174 Q C -0.557 175.460 176.000 0.028 0.000 1.386 174 Q CA 0.707 56.526 55.803 0.027 0.000 0.872 174 Q CB -1.947 26.804 28.738 0.020 0.000 1.151 174 Q HN 0.514 nan 8.270 nan 0.000 0.417 175 I N -4.333 116.259 120.570 0.036 0.000 3.042 175 I HA 0.458 4.628 4.170 0.000 0.000 0.310 175 I C 0.187 176.328 176.117 0.039 0.000 1.117 175 I CA -1.191 60.132 61.300 0.038 0.000 1.003 175 I CB 1.952 39.982 38.000 0.050 0.000 1.228 175 I HN -0.236 nan 8.210 nan 0.000 0.443 176 D N 2.042 122.464 120.400 0.036 0.000 2.327 176 D HA 0.323 4.963 4.640 0.000 0.000 0.205 176 D C 0.507 176.839 176.300 0.053 0.000 0.989 176 D CA 0.760 54.779 54.000 0.032 0.000 0.873 176 D CB 0.891 41.697 40.800 0.010 0.000 0.955 176 D HN 0.673 nan 8.370 nan 0.000 0.515 177 A N 0.248 123.118 122.820 0.084 0.000 2.539 177 A HA 0.688 5.008 4.320 0.000 0.000 0.296 177 A C -1.372 176.323 177.584 0.185 0.000 1.073 177 A CA -0.615 51.505 52.037 0.138 0.000 0.700 177 A CB 1.343 20.433 19.000 0.152 0.000 1.296 177 A HN 0.030 nan 8.150 nan 0.000 0.405 178 L N 1.886 123.208 121.223 0.164 0.000 2.354 178 L HA 0.592 4.933 4.340 0.000 0.000 0.269 178 L C -2.390 174.466 176.870 -0.024 0.000 1.005 178 L CA -2.300 52.583 54.840 0.071 0.000 0.819 178 L CB 2.644 44.708 42.059 0.009 0.000 1.311 178 L HN 0.490 nan 8.230 nan 0.000 0.423 179 P HA 0.157 nan 4.420 nan 0.000 0.278 179 P C -0.822 176.256 177.300 -0.371 0.000 1.238 179 P CA -0.303 62.296 63.100 -0.834 0.000 0.794 179 P CB 1.538 32.392 31.700 -1.409 0.000 0.955 180 V N 4.360 124.124 119.914 -0.250 0.000 2.439 180 V HA 0.336 4.456 4.120 0.000 0.000 0.282 180 V C 0.762 176.739 176.094 -0.196 0.000 1.039 180 V CA -0.288 61.909 62.300 -0.172 0.000 0.913 180 V CB 0.583 32.357 31.823 -0.083 0.000 0.983 180 V HN 0.490 nan 8.190 nan 0.000 0.460 181 I N 2.204 122.639 120.570 -0.225 0.000 3.108 181 I HA 0.880 5.050 4.170 0.000 0.000 0.312 181 I C -0.660 175.358 176.117 -0.165 0.000 1.095 181 I CA -1.252 59.923 61.300 -0.209 0.000 1.000 181 I CB 2.162 39.964 38.000 -0.330 0.000 1.229 181 I HN 0.668 nan 8.210 nan 0.000 0.454 182 K N 0.827 121.174 120.400 -0.088 0.000 2.422 182 K HA 0.509 4.829 4.320 0.000 0.000 0.251 182 K C -1.600 175.017 176.600 0.028 0.000 0.933 182 K CA -0.588 55.670 56.287 -0.048 0.000 0.798 182 K CB 1.799 34.285 32.500 -0.022 0.000 1.238 182 K HN 0.648 nan 8.250 nan 0.000 0.428 183 D N 3.039 123.469 120.400 0.051 0.000 2.350 183 D HA 0.117 4.757 4.640 0.000 0.000 0.249 183 D C -0.175 176.183 176.300 0.096 0.000 1.119 183 D CA 0.212 54.306 54.000 0.158 0.000 0.886 183 D CB 1.654 42.543 40.800 0.148 0.000 1.195 183 D HN 0.771 nan 8.370 nan 0.000 0.437 184 T N -1.764 112.849 114.554 0.098 0.000 2.887 184 T HA 0.194 4.544 4.350 0.000 0.000 0.292 184 T C 0.504 175.224 174.700 0.034 0.000 1.087 184 T CA -0.781 61.349 62.100 0.051 0.000 1.009 184 T CB 1.765 70.659 68.868 0.043 0.000 1.203 184 T HN -0.064 nan 8.240 nan 0.000 0.518 185 D N -0.055 120.355 120.400 0.016 0.000 2.310 185 D HA 0.059 4.699 4.640 0.000 0.000 0.212 185 D C 1.397 177.690 176.300 -0.012 0.000 0.965 185 D CA 0.939 54.940 54.000 0.002 0.000 0.879 185 D CB 0.044 40.845 40.800 0.001 0.000 0.921 185 D HN 0.540 nan 8.370 nan 0.000 0.510 186 K N -0.757 119.637 120.400 -0.010 0.000 2.393 186 K HA 0.355 4.676 4.320 0.000 0.000 0.193 186 K C 0.860 177.425 176.600 -0.058 0.000 1.026 186 K CA 0.194 56.465 56.287 -0.026 0.000 1.064 186 K CB 1.221 33.714 32.500 -0.012 0.000 0.833 186 K HN 0.134 nan 8.250 nan 0.000 0.521 187 G N 0.096 108.860 108.800 -0.060 0.000 2.270 187 G HA2 -0.077 3.883 3.960 0.000 0.000 0.268 187 G HA3 -0.077 3.883 3.960 0.000 0.000 0.268 187 G C -1.712 173.204 174.900 0.027 0.000 1.312 187 G CA -1.132 43.874 45.100 -0.156 0.000 1.050 187 G HN -0.053 nan 8.290 nan 0.000 0.474 188 F N 2.111 122.044 119.950 -0.028 0.000 2.411 188 F HA 0.581 5.109 4.527 0.001 0.000 0.355 188 F C 0.801 176.580 175.800 -0.036 0.000 1.117 188 F CA -1.015 56.961 58.000 -0.040 0.000 1.139 188 F CB 1.556 40.521 39.000 -0.059 0.000 1.120 188 F HN 0.553 nan 8.300 nan 0.000 0.493 189 E N 2.783 123.074 120.200 0.151 0.000 2.227 189 E HA 0.405 4.755 4.350 0.000 0.000 0.282 189 E C -1.176 175.441 176.600 0.027 0.000 1.015 189 E CA -0.547 55.898 56.400 0.075 0.000 0.823 189 E CB 1.247 30.978 29.700 0.052 0.000 1.081 189 E HN 0.381 nan 8.360 nan 0.000 0.396 190 V N 7.178 127.103 119.914 0.019 0.000 2.488 190 V HA 0.082 4.203 4.120 0.000 0.000 0.277 190 V C 0.944 177.037 176.094 -0.001 0.000 1.046 190 V CA 0.284 62.567 62.300 -0.027 0.000 0.986 190 V CB 0.647 32.472 31.823 0.003 0.000 0.989 190 V HN 0.730 nan 8.190 nan 0.000 0.475 191 I N 1.638 122.192 120.570 -0.027 0.000 4.442 191 I HA 0.750 4.920 4.170 0.000 0.000 0.331 191 I C 0.537 176.659 176.117 0.008 0.000 1.364 191 I CA 0.049 61.347 61.300 -0.004 0.000 1.207 191 I CB 0.861 38.850 38.000 -0.018 0.000 1.298 191 I HN 0.646 nan 8.210 nan 0.000 0.463 192 G N 1.942 110.749 108.800 0.011 0.000 2.441 192 G HA2 0.618 4.578 3.960 0.000 0.000 0.294 192 G HA3 0.618 4.578 3.960 0.000 0.000 0.294 192 G C -1.786 173.172 174.900 0.096 0.000 1.393 192 G CA -0.980 44.148 45.100 0.048 0.000 0.796 192 G HN 0.430 nan 8.290 nan 0.000 0.494 193 R N -1.414 119.172 120.500 0.142 0.000 2.698 193 R HA 0.812 5.152 4.340 0.000 0.000 0.275 193 R C -1.856 174.526 176.300 0.136 0.000 1.001 193 R CA -0.868 55.362 56.100 0.218 0.000 0.896 193 R CB 2.241 32.777 30.300 0.394 0.000 1.218 193 R HN 0.504 nan 8.270 nan 0.000 0.462 194 V N 1.703 121.693 119.914 0.128 0.000 2.588 194 V HA 0.619 4.739 4.120 0.000 0.000 0.304 194 V C -0.181 175.973 176.094 0.100 0.000 1.042 194 V CA -0.326 62.035 62.300 0.101 0.000 0.877 194 V CB 1.799 33.671 31.823 0.082 0.000 0.996 194 V HN 1.090 nan 8.190 nan 0.000 0.425 195 T N 0.751 115.352 114.554 0.079 0.000 2.804 195 T HA 0.466 4.816 4.350 0.000 0.000 0.290 195 T C 0.557 175.282 174.700 0.042 0.000 1.099 195 T CA -0.764 61.374 62.100 0.062 0.000 1.011 195 T CB 1.938 70.835 68.868 0.048 0.000 1.291 195 T HN 0.378 nan 8.240 nan 0.000 0.523 196 K N 0.005 120.422 120.400 0.028 0.000 2.360 196 K HA -0.015 4.305 4.320 0.000 0.000 0.201 196 K C 2.061 178.669 176.600 0.012 0.000 1.046 196 K CA 1.443 57.739 56.287 0.015 0.000 0.945 196 K CB -0.442 32.063 32.500 0.008 0.000 0.750 196 K HN 0.601 nan 8.250 nan 0.000 0.464 197 T N 0.997 115.561 114.554 0.017 0.000 2.777 197 T HA -0.099 4.251 4.350 0.000 0.000 0.266 197 T C 1.337 176.055 174.700 0.031 0.000 1.040 197 T CA 1.566 63.676 62.100 0.017 0.000 1.141 197 T CB -0.313 68.562 68.868 0.013 0.000 0.868 197 T HN 0.319 nan 8.240 nan 0.000 0.444 198 N N 1.279 120.007 118.700 0.046 0.000 2.069 198 N HA -0.079 4.661 4.740 0.000 0.000 0.191 198 N C 1.873 177.406 175.510 0.039 0.000 1.031 198 N CA 1.267 54.359 53.050 0.070 0.000 0.852 198 N CB -0.280 38.264 38.487 0.096 0.000 1.018 198 N HN 0.198 nan 8.380 nan 0.000 0.423 199 M N 0.331 119.936 119.600 0.008 0.000 2.117 199 M HA -0.062 4.418 4.480 0.000 0.000 0.262 199 M C 1.882 178.167 176.300 -0.025 0.000 1.065 199 M CA 1.426 56.709 55.300 -0.029 0.000 1.114 199 M CB -1.541 31.043 32.600 -0.027 0.000 1.361 199 M HN 0.172 nan 8.290 nan 0.000 0.408 200 T N 0.969 115.520 114.554 -0.006 0.000 2.720 200 T HA -0.143 4.207 4.350 0.000 0.000 0.268 200 T C 1.908 176.611 174.700 0.005 0.000 1.037 200 T CA 1.232 63.330 62.100 -0.003 0.000 1.144 200 T CB -0.158 68.711 68.868 0.001 0.000 0.864 200 T HN 0.388 nan 8.240 nan 0.000 0.444 201 K N 0.561 120.974 120.400 0.021 0.000 2.147 201 K HA 0.009 4.329 4.320 0.000 0.000 0.205 201 K C 2.228 178.854 176.600 0.042 0.000 1.049 201 K CA 1.012 57.323 56.287 0.041 0.000 0.936 201 K CB -0.344 32.198 32.500 0.070 0.000 0.722 201 K HN 0.397 nan 8.250 nan 0.000 0.446 202 I N 0.682 121.257 120.570 0.009 0.000 2.233 202 I HA -0.259 3.911 4.170 0.000 0.000 0.243 202 I C 2.365 178.460 176.117 -0.036 0.000 1.093 202 I CA 0.570 61.844 61.300 -0.042 0.000 1.380 202 I CB -0.190 37.693 38.000 -0.194 0.000 1.067 202 I HN 0.064 nan 8.210 nan 0.000 0.413 203 L N 0.616 121.817 121.223 -0.037 0.000 2.012 203 L HA -0.196 4.144 4.340 0.000 0.000 0.210 203 L C 2.462 179.325 176.870 -0.011 0.000 1.073 203 L CA 1.755 56.577 54.840 -0.029 0.000 0.748 203 L CB -0.474 41.569 42.059 -0.027 0.000 0.891 203 L HN -0.035 nan 8.230 nan 0.000 0.431 204 V N -0.306 119.608 119.914 -0.000 0.000 2.282 204 V HA -0.348 3.772 4.120 0.000 0.000 0.249 204 V C 2.797 178.899 176.094 0.013 0.000 1.057 204 V CA 2.001 64.306 62.300 0.008 0.000 1.032 204 V CB -1.034 30.797 31.823 0.014 0.000 0.645 204 V HN 0.796 nan 8.190 nan 0.000 0.447 205 S N 0.020 115.734 115.700 0.024 0.000 2.383 205 S HA -0.182 4.289 4.470 0.000 0.000 0.229 205 S C 1.958 176.572 174.600 0.022 0.000 1.030 205 S CA 1.676 59.897 58.200 0.035 0.000 1.002 205 S CB -0.730 62.510 63.200 0.066 0.000 0.829 205 S HN 0.537 nan 8.310 nan 0.000 0.467 206 L N 2.106 123.333 121.223 0.008 0.000 2.081 206 L HA -0.112 4.228 4.340 0.000 0.000 0.212 206 L C 2.958 179.828 176.870 0.001 0.000 1.080 206 L CA 1.665 56.505 54.840 -0.001 0.000 0.754 206 L CB -0.976 41.074 42.059 -0.015 0.000 0.893 206 L HN 0.621 nan 8.230 nan 0.000 0.433 207 S N -2.007 113.694 115.700 0.001 0.000 2.558 207 S HA -0.016 4.454 4.470 0.000 0.000 0.217 207 S C 1.495 176.098 174.600 0.005 0.000 0.975 207 S CA 0.169 58.369 58.200 0.001 0.000 0.912 207 S CB 0.323 63.523 63.200 -0.000 0.000 0.776 207 S HN 0.334 nan 8.310 nan 0.000 0.526 208 E N 2.116 122.321 120.200 0.009 0.000 2.057 208 E HA 0.230 4.580 4.350 0.000 0.000 0.191 208 E C 0.966 177.573 176.600 0.012 0.000 0.959 208 E CA 0.166 56.573 56.400 0.011 0.000 0.828 208 E CB -0.199 29.511 29.700 0.016 0.000 0.800 208 E HN 0.499 nan 8.360 nan 0.000 0.460 209 N N 0.000 118.710 118.700 0.016 0.000 1.763 209 N HA 0.000 4.740 4.740 0.000 0.000 0.220 209 N CA 0.000 53.060 53.050 0.017 0.000 0.885 209 N CB 0.000 38.503 38.487 0.026 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667