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 2jhw_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE AYAFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.601 177.584 0.029 0.000 1.274 65 A CA 0.000 52.054 52.037 0.029 0.000 0.836 65 A CB 0.000 19.021 19.000 0.035 0.000 0.831 66 M N -0.759 118.855 119.600 0.023 0.000 2.745 66 M HA -0.304 4.177 4.480 0.001 0.000 0.275 66 M C 1.200 177.514 176.300 0.024 0.000 0.659 66 M CA 3.090 58.402 55.300 0.021 0.000 0.866 66 M CB -1.976 30.634 32.600 0.017 0.000 1.664 66 M HN 1.568 nan 8.290 nan 0.000 0.468 67 V N -0.331 119.599 119.914 0.027 0.000 2.628 67 V HA 0.635 4.756 4.120 0.001 0.000 0.306 67 V C -2.449 173.670 176.094 0.043 0.000 1.045 67 V CA -1.908 60.411 62.300 0.031 0.000 0.905 67 V CB 1.838 33.675 31.823 0.023 0.000 0.997 67 V HN 0.131 nan 8.190 nan 0.000 0.436 68 P HA 0.326 nan 4.420 nan 0.000 0.272 68 P C 0.342 177.687 177.300 0.074 0.000 1.230 68 P CA -0.087 63.057 63.100 0.075 0.000 0.788 68 P CB 0.585 32.343 31.700 0.097 0.000 0.949 69 N N 0.573 119.325 118.700 0.087 0.000 2.069 69 N HA -0.089 4.652 4.740 0.001 0.000 0.191 69 N C -0.215 175.319 175.510 0.041 0.000 1.031 69 N CA 1.125 54.218 53.050 0.072 0.000 0.852 69 N CB -0.067 38.472 38.487 0.086 0.000 1.018 69 N HN 0.120 nan 8.380 nan 0.000 0.423 70 V N 1.196 121.106 119.914 -0.006 0.000 2.357 70 V HA 0.390 4.511 4.120 0.001 0.000 0.284 70 V C -0.690 175.429 176.094 0.043 0.000 1.018 70 V CA -0.837 61.410 62.300 -0.087 0.000 0.841 70 V CB 1.659 33.094 31.823 -0.646 0.000 0.991 70 V HN -0.134 nan 8.190 nan 0.000 0.437 71 V N 5.790 125.745 119.914 0.069 0.000 2.350 71 V HA 0.348 4.469 4.120 0.001 0.000 0.285 71 V C 0.006 176.125 176.094 0.042 0.000 1.014 71 V CA -0.655 61.678 62.300 0.056 0.000 0.831 71 V CB 1.803 33.646 31.823 0.033 0.000 1.000 71 V HN 0.623 nan 8.190 nan 0.000 0.433 72 V N 5.000 124.910 119.914 -0.007 0.000 2.455 72 V HA 0.187 4.308 4.120 0.001 0.000 0.273 72 V C 1.421 177.415 176.094 -0.166 0.000 1.045 72 V CA 0.649 62.871 62.300 -0.130 0.000 0.976 72 V CB 1.124 32.786 31.823 -0.269 0.000 0.993 72 V HN 1.059 nan 8.190 nan 0.000 0.475 73 T N 0.877 115.336 114.554 -0.158 0.000 3.023 73 T HA 0.416 4.766 4.350 0.001 0.000 0.249 73 T C 0.713 175.292 174.700 -0.201 0.000 1.050 73 T CA 0.483 62.494 62.100 -0.148 0.000 1.088 73 T CB 0.612 69.414 68.868 -0.110 0.000 0.946 73 T HN 0.969 nan 8.240 nan 0.000 0.480 74 G N 0.457 109.098 108.800 -0.264 0.000 2.673 74 G HA2 0.588 4.549 3.960 0.001 0.000 0.292 74 G HA3 0.588 4.549 3.960 0.001 0.000 0.292 74 G C -2.385 172.309 174.900 -0.344 0.000 1.450 74 G CA -0.916 44.011 45.100 -0.288 0.000 0.837 74 G HN 0.428 nan 8.290 nan 0.000 0.505 75 L N 0.562 121.572 121.223 -0.355 0.000 2.385 75 L HA 0.869 5.210 4.340 0.001 0.000 0.273 75 L C -0.663 176.058 176.870 -0.249 0.000 0.990 75 L CA -0.405 54.255 54.840 -0.301 0.000 0.821 75 L CB 2.368 44.225 42.059 -0.337 0.000 1.279 75 L HN 0.579 nan 8.230 nan 0.000 0.412 76 T N 5.302 119.724 114.554 -0.220 0.000 2.881 76 T HA 0.470 4.821 4.350 0.001 0.000 0.290 76 T C -0.599 173.969 174.700 -0.220 0.000 1.000 76 T CA -0.441 61.523 62.100 -0.225 0.000 0.978 76 T CB 1.571 70.335 68.868 -0.173 0.000 0.997 76 T HN 0.388 nan 8.240 nan 0.000 0.443 77 L N 3.083 124.123 121.223 -0.304 0.000 2.260 77 L HA 0.472 4.812 4.340 0.001 0.000 0.289 77 L C -0.249 176.547 176.870 -0.123 0.000 1.057 77 L CA -0.908 53.827 54.840 -0.175 0.000 0.811 77 L CB 0.950 42.847 42.059 -0.269 0.000 1.184 77 L HN 0.357 nan 8.230 nan 0.000 0.429 78 V N 3.198 123.092 119.914 -0.033 0.000 2.385 78 V HA 0.240 4.361 4.120 0.001 0.000 0.269 78 V C -0.058 176.054 176.094 0.030 0.000 1.043 78 V CA -0.314 61.964 62.300 -0.037 0.000 0.906 78 V CB 1.282 33.077 31.823 -0.047 0.000 0.995 78 V HN 0.900 nan 8.190 nan 0.000 0.467 79 C N 4.278 123.586 119.300 0.013 0.000 2.705 79 C HA 0.380 4.841 4.460 0.001 0.000 0.369 79 C C 1.568 176.568 174.990 0.017 0.000 1.069 79 C CA -0.191 58.871 59.018 0.073 0.000 1.260 79 C CB 1.063 28.889 27.740 0.143 0.000 1.764 79 C HN 0.924 nan 8.230 nan 0.000 0.469 80 S N 2.545 118.260 115.700 0.025 0.000 2.399 80 S HA -0.146 4.324 4.470 0.001 0.000 0.231 80 S C 1.718 176.294 174.600 -0.039 0.000 1.022 80 S CA 1.858 60.051 58.200 -0.011 0.000 0.983 80 S CB -0.060 63.144 63.200 0.006 0.000 0.803 80 S HN 1.104 nan 8.310 nan 0.000 0.480 81 S N 0.890 116.590 115.700 0.000 0.000 2.540 81 S HA 0.541 5.012 4.470 0.001 0.000 0.218 81 S C 0.661 175.006 174.600 -0.426 0.000 0.977 81 S CA -0.075 58.085 58.200 -0.066 0.000 0.918 81 S CB -0.109 63.170 63.200 0.132 0.000 0.806 81 S HN 0.461 nan 8.310 nan 0.000 0.496 82 A N 3.668 126.185 122.820 -0.505 0.000 2.546 82 A HA 0.421 4.741 4.320 0.001 0.000 0.243 82 A C -0.646 176.495 177.584 -0.739 0.000 1.063 82 A CA -1.035 50.358 52.037 -1.072 0.000 0.757 82 A CB -0.022 18.696 19.000 -0.470 0.000 0.991 82 A HN 0.346 nan 8.150 nan 0.000 0.503 83 P HA 0.088 nan 4.420 nan 0.000 0.237 83 P C 0.625 177.771 177.300 -0.257 0.000 1.178 83 P CA 1.427 64.265 63.100 -0.436 0.000 0.766 83 P CB 0.201 31.673 31.700 -0.380 0.000 0.876 84 G N 0.183 108.843 108.800 -0.234 0.000 2.708 84 G HA2 0.554 4.515 3.960 0.001 0.000 0.289 84 G HA3 0.554 4.515 3.960 0.001 0.000 0.289 84 G C -3.151 171.673 174.900 -0.127 0.000 1.416 84 G CA -1.150 43.871 45.100 -0.132 0.000 0.829 84 G HN -0.195 nan 8.290 nan 0.000 0.480 85 P HA 0.451 nan 4.420 nan 0.000 0.274 85 P C -0.797 176.430 177.300 -0.120 0.000 1.237 85 P CA -0.343 62.695 63.100 -0.104 0.000 0.793 85 P CB 1.329 32.986 31.700 -0.070 0.000 0.977 86 L N 0.886 121.966 121.223 -0.237 0.000 2.502 86 L HA 0.372 4.712 4.340 0.001 0.000 0.249 86 L C 0.045 176.622 176.870 -0.489 0.000 1.446 86 L CA -0.010 54.500 54.840 -0.550 0.000 0.887 86 L CB 0.739 42.283 42.059 -0.858 0.000 1.126 86 L HN 0.270 nan 8.230 nan 0.000 0.509 87 E N 1.707 121.867 120.200 -0.067 0.000 2.199 87 E HA 0.622 4.973 4.350 0.001 0.000 0.269 87 E C -1.035 175.615 176.600 0.084 0.000 0.899 87 E CA -0.525 55.867 56.400 -0.013 0.000 0.772 87 E CB 2.384 32.050 29.700 -0.056 0.000 1.155 87 E HN 0.285 nan 8.360 nan 0.000 0.408 88 L N 2.617 123.780 121.223 -0.101 0.000 2.296 88 L HA 0.340 4.681 4.340 0.001 0.000 0.286 88 L C -0.383 176.349 176.870 -0.230 0.000 1.023 88 L CA -0.862 53.747 54.840 -0.384 0.000 0.812 88 L CB 1.238 42.832 42.059 -0.775 0.000 1.223 88 L HN 0.502 nan 8.230 nan 0.000 0.421 89 D N 3.901 124.267 120.400 -0.056 0.000 2.339 89 D HA 0.191 4.831 4.640 0.001 0.000 0.241 89 D C 0.524 176.874 176.300 0.082 0.000 1.183 89 D CA -0.080 53.918 54.000 -0.002 0.000 0.859 89 D CB 1.226 42.048 40.800 0.036 0.000 1.067 89 D HN 0.379 nan 8.370 nan 0.000 0.484 90 L N 2.944 124.121 121.223 -0.076 0.000 2.611 90 L HA 0.070 4.410 4.340 0.001 0.000 0.229 90 L C 2.116 178.945 176.870 -0.067 0.000 1.137 90 L CA 0.331 55.114 54.840 -0.096 0.000 0.901 90 L CB -0.078 41.737 42.059 -0.406 0.000 1.098 90 L HN 0.438 nan 8.230 nan 0.000 0.456 91 T N -3.876 110.651 114.554 -0.046 0.000 3.065 91 T HA 0.182 4.532 4.350 0.001 0.000 0.252 91 T C 1.117 175.805 174.700 -0.020 0.000 1.099 91 T CA 0.354 62.434 62.100 -0.035 0.000 1.063 91 T CB 0.140 68.986 68.868 -0.037 0.000 0.948 91 T HN 0.234 nan 8.240 nan 0.000 0.506 92 G N 0.580 109.374 108.800 -0.010 0.000 2.773 92 G HA2 0.351 4.311 3.960 0.001 0.000 0.186 92 G HA3 0.351 4.311 3.960 0.001 0.000 0.186 92 G C -0.967 173.896 174.900 -0.062 0.000 1.411 92 G CA -0.520 44.566 45.100 -0.023 0.000 1.054 92 G HN 0.287 nan 8.290 nan 0.000 0.579 93 D N 0.333 120.674 120.400 -0.099 0.000 2.339 93 D HA 0.129 4.769 4.640 0.001 0.000 0.256 93 D C 1.499 177.600 176.300 -0.330 0.000 1.214 93 D CA -0.124 53.784 54.000 -0.154 0.000 0.877 93 D CB 1.135 41.859 40.800 -0.128 0.000 1.111 93 D HN 0.155 nan 8.370 nan 0.000 0.478 94 L N 3.073 124.109 121.223 -0.311 0.000 2.418 94 L HA -0.042 4.298 4.340 0.001 0.000 0.218 94 L C 1.792 178.312 176.870 -0.583 0.000 1.125 94 L CA 0.275 54.797 54.840 -0.531 0.000 0.835 94 L CB -0.053 41.930 42.059 -0.127 0.000 0.953 94 L HN 0.287 nan 8.230 nan 0.000 0.454 95 E N 0.303 120.309 120.200 -0.325 0.000 2.338 95 E HA -0.145 4.205 4.350 0.001 0.000 0.197 95 E C 2.322 178.784 176.600 -0.230 0.000 1.007 95 E CA 1.251 57.528 56.400 -0.205 0.000 0.849 95 E CB -0.352 29.281 29.700 -0.111 0.000 0.774 95 E HN 0.524 nan 8.360 nan 0.000 0.506 96 S N 0.511 115.996 115.700 -0.358 0.000 2.383 96 S HA -0.172 4.299 4.470 0.001 0.000 0.229 96 S C 1.796 176.377 174.600 -0.032 0.000 1.030 96 S CA 0.941 59.022 58.200 -0.199 0.000 1.002 96 S CB -0.564 62.549 63.200 -0.146 0.000 0.829 96 S HN 0.141 nan 8.310 nan 0.000 0.467 97 F N 2.078 122.044 119.950 0.028 0.000 2.325 97 F HA 0.274 4.802 4.527 0.001 0.000 0.299 97 F C 2.202 178.025 175.800 0.038 0.000 1.090 97 F CA 0.052 58.068 58.000 0.028 0.000 1.392 97 F CB -0.831 38.218 39.000 0.080 0.000 1.053 97 F HN 0.220 nan 8.300 nan 0.000 0.521 98 K N -0.010 120.501 120.400 0.184 0.000 2.515 98 K HA -0.090 4.231 4.320 0.001 0.000 0.196 98 K C 1.851 178.497 176.600 0.077 0.000 1.038 98 K CA 0.387 56.744 56.287 0.117 0.000 0.967 98 K CB 0.015 32.556 32.500 0.068 0.000 0.780 98 K HN -0.038 nan 8.250 nan 0.000 0.483 99 K N 1.052 121.498 120.400 0.078 0.000 2.352 99 K HA 0.087 4.408 4.320 0.001 0.000 0.194 99 K C 0.088 176.727 176.600 0.064 0.000 1.038 99 K CA 0.546 56.867 56.287 0.057 0.000 1.023 99 K CB 0.564 33.090 32.500 0.043 0.000 0.840 99 K HN 0.214 nan 8.250 nan 0.000 0.519 100 Q N -0.502 119.348 119.800 0.084 0.000 2.248 100 Q HA 0.342 4.682 4.340 0.001 0.000 0.263 100 Q C -0.852 175.154 176.000 0.009 0.000 1.007 100 Q CA -0.508 55.324 55.803 0.048 0.000 0.877 100 Q CB 2.239 31.000 28.738 0.038 0.000 1.315 100 Q HN -0.174 nan 8.270 nan 0.000 0.454 101 S N 0.375 116.076 115.700 0.002 0.000 2.542 101 S HA 0.675 5.145 4.470 0.001 0.000 0.293 101 S C -1.579 173.069 174.600 0.081 0.000 1.089 101 S CA -0.583 57.644 58.200 0.044 0.000 0.961 101 S CB 0.563 63.820 63.200 0.095 0.000 1.062 101 S HN 0.371 nan 8.310 nan 0.000 0.483 102 F N 2.530 122.592 119.950 0.186 0.000 2.404 102 F HA 0.510 5.038 4.527 0.001 0.000 0.339 102 F C 0.203 176.090 175.800 0.144 0.000 1.105 102 F CA -1.133 56.968 58.000 0.168 0.000 1.087 102 F CB 1.462 40.593 39.000 0.219 0.000 1.143 102 F HN 0.178 nan 8.300 nan 0.000 0.491 103 V N 5.537 125.663 119.914 0.353 0.000 2.398 103 V HA 0.404 4.525 4.120 0.001 0.000 0.286 103 V C -0.142 176.062 176.094 0.184 0.000 1.026 103 V CA -0.696 61.737 62.300 0.221 0.000 0.868 103 V CB 1.601 33.547 31.823 0.206 0.000 0.982 103 V HN 0.482 nan 8.190 nan 0.000 0.443 104 L N 4.936 126.151 121.223 -0.012 0.000 2.341 104 L HA 0.536 4.876 4.340 0.001 0.000 0.278 104 L C 0.214 176.753 176.870 -0.552 0.000 1.005 104 L CA -0.645 54.051 54.840 -0.241 0.000 0.818 104 L CB 1.804 43.757 42.059 -0.177 0.000 1.259 104 L HN 0.595 nan 8.230 nan 0.000 0.418 105 K N 3.410 123.061 120.400 -1.249 0.000 2.382 105 K HA 0.089 4.409 4.320 0.001 0.000 0.275 105 K C 0.000 176.334 176.600 -0.443 0.000 1.009 105 K CA -0.414 55.305 56.287 -0.947 0.000 0.970 105 K CB 0.721 32.389 32.500 -1.387 0.000 0.934 105 K HN 0.649 nan 8.250 nan 0.000 0.479 106 E N 2.360 122.402 120.200 -0.263 0.000 2.452 106 E HA 0.071 4.422 4.350 0.001 0.000 0.261 106 E C 0.618 177.167 176.600 -0.085 0.000 0.987 106 E CA 0.239 56.565 56.400 -0.124 0.000 0.926 106 E CB 0.266 29.923 29.700 -0.070 0.000 0.934 106 E HN 0.868 nan 8.360 nan 0.000 0.452 107 G N 1.585 110.372 108.800 -0.023 0.000 2.195 107 G HA2 -0.323 3.638 3.960 0.001 0.000 0.246 107 G HA3 -0.323 3.638 3.960 0.001 0.000 0.246 107 G C 0.331 175.261 174.900 0.050 0.000 0.984 107 G CA 0.055 45.164 45.100 0.016 0.000 0.633 107 G HN 1.118 nan 8.290 nan 0.000 0.525 108 V N -1.223 118.726 119.914 0.059 0.000 2.732 108 V HA 0.713 4.833 4.120 0.001 0.000 0.297 108 V C 0.439 176.654 176.094 0.201 0.000 1.060 108 V CA -0.966 61.414 62.300 0.133 0.000 1.038 108 V CB 1.438 33.380 31.823 0.197 0.000 1.003 108 V HN 0.342 nan 8.190 nan 0.000 0.481 109 E N 3.055 123.357 120.200 0.170 0.000 2.366 109 E HA 0.520 4.870 4.350 0.001 0.000 0.266 109 E C -1.100 175.653 176.600 0.257 0.000 1.051 109 E CA -0.139 56.351 56.400 0.151 0.000 0.884 109 E CB 1.172 30.904 29.700 0.052 0.000 1.006 109 E HN 0.883 nan 8.360 nan 0.000 0.417 110 Y N -1.277 119.045 120.300 0.037 0.000 2.638 110 Y HA 0.602 5.153 4.550 0.002 0.000 0.335 110 Y C -0.951 174.952 175.900 0.005 0.000 1.155 110 Y CA -1.407 56.708 58.100 0.024 0.000 1.046 110 Y CB 0.993 39.478 38.460 0.043 0.000 1.303 110 Y HN 0.280 nan 8.280 nan 0.000 0.460 111 R N 1.282 121.799 120.500 0.029 0.000 2.873 111 R HA 0.757 5.097 4.340 0.001 0.000 0.264 111 R C -1.337 175.013 176.300 0.083 0.000 1.026 111 R CA -1.055 55.007 56.100 -0.063 0.000 1.002 111 R CB 2.444 32.673 30.300 -0.118 0.000 1.174 111 R HN 0.725 nan 8.270 nan 0.000 0.488 112 I N 1.292 121.865 120.570 0.005 0.000 2.377 112 I HA 0.287 4.458 4.170 0.001 0.000 0.293 112 I C -0.272 175.757 176.117 -0.146 0.000 0.987 112 I CA -0.481 60.819 61.300 0.001 0.000 1.185 112 I CB 1.598 39.654 38.000 0.093 0.000 1.341 112 I HN 0.331 nan 8.210 nan 0.000 0.455 113 K N 7.314 127.634 120.400 -0.133 0.000 2.323 113 K HA 0.553 4.874 4.320 0.001 0.000 0.259 113 K C -1.368 175.166 176.600 -0.110 0.000 0.947 113 K CA -0.590 55.614 56.287 -0.137 0.000 0.819 113 K CB 1.190 33.615 32.500 -0.125 0.000 1.109 113 K HN 0.432 nan 8.250 nan 0.000 0.429 114 I N 2.957 123.512 120.570 -0.026 0.000 2.362 114 I HA 0.234 4.405 4.170 0.001 0.000 0.289 114 I C -0.307 175.827 176.117 0.029 0.000 0.994 114 I CA -0.603 60.666 61.300 -0.053 0.000 1.158 114 I CB 1.468 39.422 38.000 -0.076 0.000 1.315 114 I HN 0.544 nan 8.210 nan 0.000 0.451 115 S N 7.026 122.679 115.700 -0.078 0.000 2.462 115 S HA 0.808 5.279 4.470 0.001 0.000 0.294 115 S C -0.562 174.021 174.600 -0.027 0.000 1.144 115 S CA -0.443 57.709 58.200 -0.080 0.000 1.088 115 S CB 1.044 64.163 63.200 -0.135 0.000 1.009 115 S HN 0.455 nan 8.310 nan 0.000 0.484 116 F N 0.177 120.027 119.950 -0.167 0.000 2.645 116 F HA 0.693 5.221 4.527 0.000 0.000 0.310 116 F C -0.716 175.059 175.800 -0.040 0.000 1.102 116 F CA -1.360 56.548 58.000 -0.154 0.000 0.952 116 F CB 1.137 40.007 39.000 -0.217 0.000 1.326 116 F HN 0.267 nan 8.300 nan 0.000 0.456 117 R N 1.073 121.634 120.500 0.101 0.000 2.604 117 R HA 0.804 5.145 4.340 0.001 0.000 0.287 117 R C -1.666 174.755 176.300 0.201 0.000 0.970 117 R CA -1.242 54.893 56.100 0.058 0.000 0.946 117 R CB 2.438 32.736 30.300 -0.002 0.000 1.127 117 R HN 0.637 nan 8.270 nan 0.000 0.473 118 V N 3.488 123.525 119.914 0.205 0.000 2.376 118 V HA 0.177 4.297 4.120 0.001 0.000 0.287 118 V C 0.225 176.396 176.094 0.128 0.000 1.015 118 V CA -0.698 61.726 62.300 0.207 0.000 0.834 118 V CB 1.403 33.420 31.823 0.323 0.000 1.001 118 V HN 0.781 nan 8.190 nan 0.000 0.428 119 N N 3.842 122.595 118.700 0.087 0.000 2.368 119 N HA 0.046 4.787 4.740 0.001 0.000 0.178 119 N C 1.208 176.753 175.510 0.058 0.000 1.021 119 N CA 0.558 53.642 53.050 0.057 0.000 0.875 119 N CB 0.386 38.899 38.487 0.043 0.000 1.020 119 N HN 0.760 nan 8.380 nan 0.000 0.433 120 R N 0.536 121.075 120.500 0.066 0.000 2.569 120 R HA 0.224 4.564 4.340 0.001 0.000 0.429 120 R C -1.148 175.192 176.300 0.067 0.000 0.994 120 R CA -0.231 55.905 56.100 0.060 0.000 1.089 120 R CB -0.037 30.291 30.300 0.046 0.000 1.420 120 R HN 0.174 nan 8.270 nan 0.000 0.615 121 E N 0.186 120.435 120.200 0.082 0.000 2.365 121 E HA 0.079 4.429 4.350 0.001 0.000 0.280 121 E C -1.384 175.273 176.600 0.094 0.000 1.188 121 E CA -0.989 55.459 56.400 0.080 0.000 0.931 121 E CB 0.252 29.991 29.700 0.066 0.000 1.201 121 E HN 0.032 nan 8.360 nan 0.000 0.423 122 I N 1.353 121.973 120.570 0.083 0.000 2.821 122 I HA 0.016 4.186 4.170 0.001 0.000 0.294 122 I C -0.065 176.105 176.117 0.089 0.000 1.210 122 I CA 0.467 61.818 61.300 0.085 0.000 1.430 122 I CB 0.327 38.361 38.000 0.058 0.000 1.356 122 I HN 0.322 nan 8.210 nan 0.000 0.563 123 V N 6.196 126.175 119.914 0.108 0.000 2.435 123 V HA 0.577 4.698 4.120 0.001 0.000 0.290 123 V C 0.108 176.253 176.094 0.085 0.000 1.030 123 V CA -0.511 61.852 62.300 0.104 0.000 0.881 123 V CB 1.603 33.489 31.823 0.105 0.000 0.983 123 V HN 0.878 nan 8.190 nan 0.000 0.445 124 S N 2.429 118.163 115.700 0.057 0.000 2.536 124 S HA 0.746 5.216 4.470 0.001 0.000 0.298 124 S C 0.640 175.246 174.600 0.009 0.000 1.083 124 S CA 0.046 58.261 58.200 0.024 0.000 0.995 124 S CB 1.715 64.923 63.200 0.013 0.000 1.058 124 S HN 2.255 nan 8.310 nan 0.000 0.488 125 G N 2.210 111.002 108.800 -0.013 0.000 2.249 125 G HA2 -0.212 3.748 3.960 0.001 0.000 0.273 125 G HA3 -0.212 3.748 3.960 0.001 0.000 0.273 125 G C 0.192 175.048 174.900 -0.073 0.000 1.036 125 G CA 0.210 45.289 45.100 -0.036 0.000 0.824 125 G HN 0.724 nan 8.290 nan 0.000 0.504 126 M N -0.495 119.053 119.600 -0.087 0.000 2.250 126 M HA 0.214 4.694 4.480 0.001 0.000 0.337 126 M C 0.740 176.852 176.300 -0.313 0.000 1.161 126 M CA 1.297 56.451 55.300 -0.244 0.000 1.088 126 M CB 0.370 32.794 32.600 -0.293 0.000 1.639 126 M HN 0.250 nan 8.290 nan 0.000 0.447 127 K N 2.536 122.680 120.400 -0.428 0.000 2.498 127 K HA 0.370 4.690 4.320 0.001 0.000 0.254 127 K C -1.712 174.678 176.600 -0.350 0.000 0.933 127 K CA -0.708 55.386 56.287 -0.321 0.000 0.806 127 K CB 2.860 35.256 32.500 -0.173 0.000 1.301 127 K HN 0.541 nan 8.250 nan 0.000 0.432 128 Y N 3.525 123.678 120.300 -0.245 0.000 2.328 128 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 128 Y C -1.234 174.766 175.900 0.168 0.000 0.958 128 Y CA -0.761 57.355 58.100 0.028 0.000 1.167 128 Y CB 0.661 39.252 38.460 0.218 0.000 1.151 128 Y HN 0.477 nan 8.280 nan 0.000 0.470 129 I N 5.731 125.962 120.570 -0.564 0.000 2.474 129 I HA 0.398 4.569 4.170 0.001 0.000 0.294 129 I C -0.829 174.883 176.117 -0.674 0.000 1.005 129 I CA -0.676 60.340 61.300 -0.473 0.000 1.113 129 I CB 2.039 39.835 38.000 -0.341 0.000 1.289 129 I HN 0.570 nan 8.210 nan 0.000 0.436 130 Q N 4.772 124.332 119.800 -0.400 0.000 2.290 130 Q HA 0.381 4.721 4.340 0.001 0.000 0.269 130 Q C -1.602 174.390 176.000 -0.014 0.000 1.016 130 Q CA -0.817 54.851 55.803 -0.225 0.000 0.754 130 Q CB 1.304 30.047 28.738 0.008 0.000 1.247 130 Q HN 0.539 nan 8.270 nan 0.000 0.451 131 H N 1.704 120.711 119.070 -0.105 0.000 2.504 131 H HA 0.393 4.949 4.556 0.001 0.000 0.322 131 H C -0.678 174.583 175.328 -0.113 0.000 1.055 131 H CA -0.308 55.662 56.048 -0.130 0.000 1.231 131 H CB 1.604 31.315 29.762 -0.085 0.000 1.417 131 H HN 0.429 nan 8.280 nan 0.000 0.472 132 T N 4.002 118.514 114.554 -0.071 0.000 2.859 132 T HA 0.458 4.808 4.350 0.001 0.000 0.281 132 T C -0.523 174.081 174.700 -0.159 0.000 1.005 132 T CA -0.525 61.556 62.100 -0.032 0.000 1.025 132 T CB 0.715 69.581 68.868 -0.004 0.000 0.977 132 T HN 0.310 nan 8.240 nan 0.000 0.458 133 Y N 0.998 121.325 120.300 0.045 0.000 2.499 133 Y HA 0.711 5.262 4.550 0.001 0.000 0.347 133 Y C 0.218 176.130 175.900 0.020 0.000 0.987 133 Y CA -1.262 56.852 58.100 0.024 0.000 1.044 133 Y CB 1.904 40.355 38.460 -0.014 0.000 1.245 133 Y HN 0.462 nan 8.280 nan 0.000 0.461 134 R N 2.519 123.070 120.500 0.086 0.000 2.532 134 R HA 0.437 4.778 4.340 0.001 0.000 0.297 134 R C -0.869 175.406 176.300 -0.043 0.000 0.984 134 R CA -0.819 55.218 56.100 -0.105 0.000 0.884 134 R CB 0.684 30.789 30.300 -0.325 0.000 1.182 134 R HN 0.582 nan 8.270 nan 0.000 0.442 135 K N 3.322 123.686 120.400 -0.059 0.000 3.071 135 K HA -0.228 4.093 4.320 0.001 0.000 0.265 135 K C 0.499 177.100 176.600 0.002 0.000 1.060 135 K CA 1.098 57.363 56.287 -0.037 0.000 0.767 135 K CB -1.815 30.656 32.500 -0.048 0.000 1.241 135 K HN 1.205 nan 8.250 nan 0.000 0.486 136 G N -1.687 107.133 108.800 0.033 0.000 2.234 136 G HA2 -0.340 3.620 3.960 0.001 0.000 0.260 136 G HA3 -0.340 3.620 3.960 0.001 0.000 0.260 136 G C 0.228 175.223 174.900 0.158 0.000 0.987 136 G CA 0.225 45.355 45.100 0.049 0.000 0.625 136 G HN 0.281 nan 8.290 nan 0.000 0.532 137 V N 0.534 120.536 119.914 0.148 0.000 2.630 137 V HA 0.559 4.680 4.120 0.001 0.000 0.305 137 V C 0.661 176.788 176.094 0.055 0.000 1.046 137 V CA -0.844 61.531 62.300 0.125 0.000 0.934 137 V CB 1.851 33.692 31.823 0.031 0.000 1.003 137 V HN 0.320 nan 8.190 nan 0.000 0.451 138 K N 3.540 123.860 120.400 -0.134 0.000 2.349 138 K HA 0.320 4.641 4.320 0.001 0.000 0.289 138 K C 0.759 177.198 176.600 -0.267 0.000 1.064 138 K CA -0.113 55.882 56.287 -0.486 0.000 0.947 138 K CB 0.281 32.486 32.500 -0.491 0.000 1.007 138 K HN 0.763 nan 8.250 nan 0.000 0.478 139 I N -0.219 120.218 120.570 -0.221 0.000 4.082 139 I HA 0.370 4.541 4.170 0.001 0.000 0.337 139 I C -0.584 175.473 176.117 -0.101 0.000 1.352 139 I CA -0.202 61.037 61.300 -0.101 0.000 1.097 139 I CB 0.453 38.452 38.000 -0.000 0.000 1.048 139 I HN 0.445 nan 8.210 nan 0.000 0.393 140 D N 1.901 122.205 120.400 -0.160 0.000 2.812 140 D HA 0.273 4.913 4.640 0.001 0.000 0.210 140 D C -1.329 174.893 176.300 -0.129 0.000 1.260 140 D CA -0.401 53.531 54.000 -0.113 0.000 0.817 140 D CB 1.857 42.626 40.800 -0.051 0.000 1.694 140 D HN 0.209 nan 8.370 nan 0.000 0.530 141 K N 2.512 122.848 120.400 -0.107 0.000 2.358 141 K HA 0.717 5.038 4.320 0.001 0.000 0.260 141 K C -1.425 175.158 176.600 -0.030 0.000 0.956 141 K CA -0.339 55.938 56.287 -0.018 0.000 0.834 141 K CB 1.492 33.924 32.500 -0.112 0.000 1.102 141 K HN 0.362 nan 8.250 nan 0.000 0.431 142 T N 3.606 118.140 114.554 -0.033 0.000 2.886 142 T HA 0.330 4.680 4.350 0.001 0.000 0.292 142 T C -1.675 172.880 174.700 -0.242 0.000 1.012 142 T CA -0.839 61.161 62.100 -0.167 0.000 0.982 142 T CB 1.397 70.148 68.868 -0.195 0.000 1.018 142 T HN 0.759 nan 8.240 nan 0.000 0.451 143 D N 0.522 120.736 120.400 -0.310 0.000 2.601 143 D HA 0.556 5.196 4.640 0.001 0.000 0.230 143 D C -1.537 174.586 176.300 -0.295 0.000 1.106 143 D CA -0.722 53.122 54.000 -0.260 0.000 0.873 143 D CB 0.864 41.586 40.800 -0.130 0.000 1.515 143 D HN 0.414 nan 8.370 nan 0.000 0.468 144 Y N 0.196 120.538 120.300 0.069 0.000 2.376 144 Y HA 0.277 4.827 4.550 0.000 0.000 0.340 144 Y C 0.528 176.428 175.900 0.001 0.000 0.965 144 Y CA -1.446 56.735 58.100 0.136 0.000 1.078 144 Y CB 2.021 40.701 38.460 0.366 0.000 1.193 144 Y HN 0.386 nan 8.280 nan 0.000 0.452 145 M N 2.422 122.120 119.600 0.163 0.000 2.390 145 M HA 0.136 4.617 4.480 0.001 0.000 0.353 145 M C -0.935 175.363 176.300 -0.004 0.000 1.623 145 M CA 0.441 55.779 55.300 0.064 0.000 1.065 145 M CB 0.318 32.975 32.600 0.096 0.000 2.025 145 M HN 0.581 nan 8.290 nan 0.000 0.461 146 V N 3.835 123.642 119.914 -0.177 0.000 2.521 146 V HA 0.446 4.567 4.120 0.001 0.000 0.239 146 V C 1.414 177.574 176.094 0.110 0.000 1.053 146 V CA 1.422 63.589 62.300 -0.222 0.000 1.073 146 V CB -0.516 31.000 31.823 -0.511 0.000 0.746 146 V HN 1.263 nan 8.190 nan 0.000 0.476 147 G N -0.102 108.725 108.800 0.045 0.000 2.341 147 G HA2 -0.080 3.881 3.960 0.001 0.000 0.196 147 G HA3 -0.080 3.881 3.960 0.001 0.000 0.196 147 G C -0.475 174.401 174.900 -0.040 0.000 1.231 147 G CA -0.075 45.013 45.100 -0.020 0.000 1.155 147 G HN 0.370 nan 8.290 nan 0.000 0.529 148 S N -0.163 115.371 115.700 -0.277 0.000 2.473 148 S HA 0.793 5.263 4.470 0.001 0.000 0.307 148 S C -1.487 172.823 174.600 -0.484 0.000 1.094 148 S CA -0.293 57.784 58.200 -0.206 0.000 1.070 148 S CB 1.360 64.479 63.200 -0.135 0.000 1.019 148 S HN 0.587 nan 8.310 nan 0.000 0.480 149 Y N 0.292 120.553 120.300 -0.064 0.000 2.457 149 Y HA 0.602 5.153 4.550 0.002 0.000 0.343 149 Y C 0.640 176.539 175.900 -0.001 0.000 0.994 149 Y CA -0.843 57.173 58.100 -0.139 0.000 1.031 149 Y CB 1.851 40.136 38.460 -0.292 0.000 1.246 149 Y HN 0.774 nan 8.280 nan 0.000 0.449 150 G N 2.428 111.348 108.800 0.200 0.000 2.462 150 G HA2 0.590 4.550 3.960 0.001 0.000 0.319 150 G HA3 0.590 4.550 3.960 0.001 0.000 0.319 150 G C -2.901 172.178 174.900 0.299 0.000 1.171 150 G CA -1.922 43.301 45.100 0.205 0.000 0.920 150 G HN 0.296 nan 8.290 nan 0.000 0.499 151 P HA 0.294 nan 4.420 nan 0.000 0.275 151 P C -0.453 176.923 177.300 0.125 0.000 1.227 151 P CA -0.107 63.097 63.100 0.172 0.000 0.781 151 P CB 1.249 33.014 31.700 0.107 0.000 0.906 152 R N 0.714 121.251 120.500 0.062 0.000 2.756 152 R HA 0.714 5.055 4.340 0.001 0.000 0.273 152 R C 0.207 176.451 176.300 -0.092 0.000 1.030 152 R CA -0.829 55.252 56.100 -0.032 0.000 0.887 152 R CB -0.126 30.124 30.300 -0.084 0.000 1.274 152 R HN 0.162 nan 8.270 nan 0.000 0.461 153 A N 0.308 123.063 122.820 -0.109 0.000 1.843 153 A HA -0.019 4.301 4.320 0.001 0.000 0.213 153 A C 0.674 178.167 177.584 -0.151 0.000 1.202 153 A CA 1.262 53.237 52.037 -0.103 0.000 0.607 153 A CB -0.655 18.297 19.000 -0.080 0.000 0.847 153 A HN 0.697 nan 8.150 nan 0.000 0.445 154 E N 0.475 120.552 120.200 -0.206 0.000 2.360 154 E HA 0.436 4.787 4.350 0.001 0.000 0.269 154 E C 0.089 176.465 176.600 -0.374 0.000 1.022 154 E CA -0.250 56.004 56.400 -0.243 0.000 0.887 154 E CB 0.718 30.284 29.700 -0.223 0.000 0.990 154 E HN 0.467 nan 8.360 nan 0.000 0.426 155 A N 4.009 126.649 122.820 -0.300 0.000 2.520 155 A HA 0.075 4.395 4.320 0.001 0.000 0.235 155 A C -0.945 176.364 177.584 -0.458 0.000 1.065 155 A CA 0.264 52.096 52.037 -0.341 0.000 0.764 155 A CB 0.044 18.903 19.000 -0.235 0.000 1.002 155 A HN 0.616 nan 8.150 nan 0.000 0.502 156 Y N -0.162 119.825 120.300 -0.522 0.000 2.392 156 Y HA 0.538 5.088 4.550 0.001 0.000 0.323 156 Y C 0.756 176.321 175.900 -0.558 0.000 1.291 156 Y CA 0.379 58.130 58.100 -0.582 0.000 1.345 156 Y CB 1.421 39.283 38.460 -0.996 0.000 1.320 156 Y HN 0.865 nan 8.280 nan 0.000 0.518 157 A N 1.640 124.399 122.820 -0.102 0.000 2.422 157 A HA 0.670 4.991 4.320 0.001 0.000 0.302 157 A C -2.073 175.626 177.584 0.192 0.000 1.041 157 A CA -0.541 51.492 52.037 -0.008 0.000 0.708 157 A CB 0.791 19.771 19.000 -0.033 0.000 1.257 157 A HN 0.584 nan 8.150 nan 0.000 0.414 158 F N 2.619 122.649 119.950 0.133 0.000 2.493 158 F HA 0.741 5.268 4.527 -0.000 0.000 0.329 158 F C -1.524 174.306 175.800 0.051 0.000 1.126 158 F CA -0.941 57.167 58.000 0.179 0.000 0.937 158 F CB 1.230 40.428 39.000 0.330 0.000 1.146 158 F HN 0.462 nan 8.300 nan 0.000 0.442 159 L N 5.996 126.657 121.223 -0.938 0.000 2.333 159 L HA 0.428 4.769 4.340 0.001 0.000 0.280 159 L C 0.246 176.440 176.870 -1.126 0.000 1.004 159 L CA -0.839 53.533 54.840 -0.779 0.000 0.820 159 L CB 2.236 44.072 42.059 -0.373 0.000 1.247 159 L HN 0.841 nan 8.230 nan 0.000 0.416 160 T N 0.954 115.008 114.554 -0.833 0.000 2.766 160 T HA 0.343 4.694 4.350 0.001 0.000 0.295 160 T C -2.368 172.146 174.700 -0.310 0.000 1.024 160 T CA -1.319 60.417 62.100 -0.606 0.000 1.018 160 T CB 0.505 69.082 68.868 -0.485 0.000 1.002 160 T HN 0.231 nan 8.240 nan 0.000 0.532 161 P HA 0.219 nan 4.420 nan 0.000 0.272 161 P C -0.413 176.815 177.300 -0.121 0.000 1.254 161 P CA -0.675 62.389 63.100 -0.059 0.000 0.795 161 P CB 0.110 31.841 31.700 0.052 0.000 1.022 162 V N 1.554 121.398 119.914 -0.116 0.000 2.585 162 V HA 0.064 4.185 4.120 0.001 0.000 0.296 162 V C 0.805 176.769 176.094 -0.217 0.000 1.035 162 V CA 0.675 62.872 62.300 -0.171 0.000 1.084 162 V CB -0.374 31.388 31.823 -0.101 0.000 0.953 162 V HN 0.494 nan 8.190 nan 0.000 0.483 163 E N 3.259 123.195 120.200 -0.441 0.000 2.404 163 E HA 0.591 4.941 4.350 0.001 0.000 0.264 163 E C -0.799 175.594 176.600 -0.347 0.000 0.946 163 E CA -0.870 55.280 56.400 -0.416 0.000 0.806 163 E CB 2.475 31.843 29.700 -0.552 0.000 1.334 163 E HN 0.740 nan 8.360 nan 0.000 0.429 164 E N 0.068 120.216 120.200 -0.086 0.000 2.234 164 E HA 0.545 4.896 4.350 0.001 0.000 0.266 164 E C -1.322 175.425 176.600 0.244 0.000 0.877 164 E CA -0.745 55.706 56.400 0.085 0.000 0.758 164 E CB 1.670 31.394 29.700 0.040 0.000 1.170 164 E HN 0.550 nan 8.360 nan 0.000 0.415 165 A N 5.307 128.320 122.820 0.321 0.000 2.488 165 A HA 0.333 4.654 4.320 0.001 0.000 0.249 165 A C -2.292 175.333 177.584 0.069 0.000 1.083 165 A CA -0.999 51.140 52.037 0.170 0.000 0.768 165 A CB -0.184 18.841 19.000 0.041 0.000 1.017 165 A HN 0.474 nan 8.150 nan 0.000 0.496 166 P HA 0.243 nan 4.420 nan 0.000 0.269 166 P C -0.463 176.852 177.300 0.025 0.000 1.215 166 P CA 0.046 63.162 63.100 0.027 0.000 0.780 166 P CB 0.479 32.193 31.700 0.024 0.000 0.898 167 K N 1.227 121.642 120.400 0.026 0.000 2.371 167 K HA 0.694 5.015 4.320 0.001 0.000 0.251 167 K C -0.626 175.987 176.600 0.021 0.000 0.934 167 K CA -0.314 55.982 56.287 0.015 0.000 0.798 167 K CB 1.405 33.912 32.500 0.012 0.000 1.204 167 K HN 0.730 nan 8.250 nan 0.000 0.427 168 G N 2.199 111.008 108.800 0.015 0.000 2.650 168 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 168 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 168 G C -0.145 174.767 174.900 0.020 0.000 1.205 168 G CA -0.341 44.768 45.100 0.016 0.000 0.781 168 G HN 0.648 nan 8.290 nan 0.000 0.648 169 M N 0.859 120.467 119.600 0.013 0.000 2.628 169 M HA 0.234 4.714 4.480 0.001 0.000 0.232 169 M C 1.856 178.164 176.300 0.014 0.000 1.128 169 M CA 0.164 55.471 55.300 0.012 0.000 1.040 169 M CB -0.147 32.455 32.600 0.002 0.000 1.608 169 M HN 0.424 nan 8.290 nan 0.000 0.507 170 L N -0.789 120.447 121.223 0.022 0.000 2.478 170 L HA 0.088 4.429 4.340 0.001 0.000 0.223 170 L C 2.048 178.956 176.870 0.063 0.000 1.140 170 L CA 1.140 55.997 54.840 0.030 0.000 0.842 170 L CB -1.255 40.820 42.059 0.027 0.000 0.953 170 L HN 0.324 nan 8.230 nan 0.000 0.452 171 A N -1.233 121.634 122.820 0.078 0.000 1.938 171 A HA 0.129 4.449 4.320 0.001 0.000 0.207 171 A C 1.277 178.977 177.584 0.193 0.000 1.292 171 A CA -0.174 51.952 52.037 0.148 0.000 0.700 171 A CB -0.005 19.051 19.000 0.095 0.000 0.947 171 A HN 0.181 nan 8.150 nan 0.000 0.476 172 R N -0.001 120.559 120.500 0.099 0.000 2.640 172 R HA 0.408 4.749 4.340 0.001 0.000 0.270 172 R C 0.423 176.742 176.300 0.033 0.000 1.024 172 R CA 0.909 57.056 56.100 0.078 0.000 1.085 172 R CB 0.068 30.383 30.300 0.024 0.000 0.963 172 R HN 0.686 nan 8.270 nan 0.000 0.426 173 G N 0.414 109.227 108.800 0.023 0.000 2.362 173 G HA2 -0.034 3.926 3.960 0.001 0.000 0.288 173 G HA3 -0.034 3.926 3.960 0.001 0.000 0.288 173 G C -1.431 173.400 174.900 -0.115 0.000 1.305 173 G CA -0.907 44.130 45.100 -0.105 0.000 0.910 173 G HN 0.435 nan 8.290 nan 0.000 0.518 174 S N -0.254 115.319 115.700 -0.211 0.000 2.462 174 S HA 0.765 5.235 4.470 0.001 0.000 0.294 174 S C -1.258 173.201 174.600 -0.235 0.000 1.144 174 S CA -0.239 57.894 58.200 -0.111 0.000 1.088 174 S CB 0.841 64.006 63.200 -0.058 0.000 1.009 174 S HN 0.446 nan 8.310 nan 0.000 0.484 175 Y N 0.638 120.925 120.300 -0.022 0.000 2.485 175 Y HA 0.554 5.105 4.550 0.001 0.000 0.345 175 Y C 0.490 176.347 175.900 -0.073 0.000 0.998 175 Y CA -0.711 57.368 58.100 -0.035 0.000 1.059 175 Y CB 1.923 40.352 38.460 -0.052 0.000 1.234 175 Y HN 0.459 nan 8.280 nan 0.000 0.461 176 S N 2.482 118.238 115.700 0.093 0.000 2.502 176 S HA 0.662 5.133 4.470 0.001 0.000 0.304 176 S C -1.179 173.398 174.600 -0.038 0.000 1.097 176 S CA -0.502 57.684 58.200 -0.024 0.000 1.045 176 S CB 0.658 63.840 63.200 -0.030 0.000 1.019 176 S HN 0.401 nan 8.310 nan 0.000 0.481 177 I N 3.412 123.784 120.570 -0.330 0.000 2.406 177 I HA 0.356 4.527 4.170 0.001 0.000 0.290 177 I C -0.109 175.867 176.117 -0.236 0.000 0.999 177 I CA -0.278 60.789 61.300 -0.389 0.000 1.124 177 I CB 1.485 38.881 38.000 -1.007 0.000 1.289 177 I HN 0.329 nan 8.210 nan 0.000 0.441 178 K N 4.730 125.128 120.400 -0.003 0.000 2.253 178 K HA 0.538 4.858 4.320 0.001 0.000 0.277 178 K C -0.632 175.864 176.600 -0.173 0.000 1.053 178 K CA -0.375 55.893 56.287 -0.031 0.000 0.892 178 K CB 1.248 33.805 32.500 0.096 0.000 1.102 178 K HN 0.501 nan 8.250 nan 0.000 0.469 179 S N 2.707 118.190 115.700 -0.363 0.000 2.475 179 S HA 0.459 4.929 4.470 0.001 0.000 0.298 179 S C -0.367 173.832 174.600 -0.669 0.000 1.119 179 S CA -0.837 56.994 58.200 -0.615 0.000 1.085 179 S CB 1.232 63.885 63.200 -0.910 0.000 1.028 179 S HN 0.449 nan 8.310 nan 0.000 0.489 180 R N 1.135 121.381 120.500 -0.423 0.000 2.750 180 R HA 0.522 4.863 4.340 0.001 0.000 0.281 180 R C -1.583 174.809 176.300 0.153 0.000 0.972 180 R CA -0.576 55.450 56.100 -0.125 0.000 0.912 180 R CB 1.870 32.093 30.300 -0.127 0.000 1.187 180 R HN 0.577 nan 8.270 nan 0.000 0.464 181 F N 0.902 120.966 119.950 0.190 0.000 2.477 181 F HA 0.435 4.963 4.527 0.001 0.000 0.335 181 F C -0.185 175.693 175.800 0.130 0.000 1.130 181 F CA -0.108 58.025 58.000 0.221 0.000 0.948 181 F CB 2.066 41.268 39.000 0.337 0.000 1.154 181 F HN 0.362 nan 8.300 nan 0.000 0.439 182 T N 3.199 117.697 114.554 -0.094 0.000 2.716 182 T HA 0.448 4.798 4.350 0.001 0.000 0.286 182 T C -1.145 173.468 174.700 -0.144 0.000 1.052 182 T CA -0.336 61.701 62.100 -0.105 0.000 1.024 182 T CB 1.529 70.330 68.868 -0.112 0.000 1.349 182 T HN 0.727 nan 8.240 nan 0.000 0.525 183 D N -0.617 119.719 120.400 -0.107 0.000 3.237 183 D HA 0.320 4.960 4.640 0.001 0.000 0.227 183 D C 0.412 176.670 176.300 -0.070 0.000 1.378 183 D CA -0.218 53.738 54.000 -0.074 0.000 1.066 183 D CB -0.341 40.476 40.800 0.029 0.000 1.237 183 D HN 0.488 nan 8.370 nan 0.000 0.629 184 D N -1.161 119.215 120.400 -0.039 0.000 2.301 184 D HA -0.001 4.640 4.640 0.001 0.000 0.206 184 D C 0.747 177.026 176.300 -0.035 0.000 0.979 184 D CA 0.384 54.362 54.000 -0.036 0.000 0.874 184 D CB -0.511 40.275 40.800 -0.023 0.000 0.968 184 D HN 0.191 nan 8.370 nan 0.000 0.510 185 D N 0.811 121.192 120.400 -0.032 0.000 2.389 185 D HA -0.111 4.529 4.640 0.001 0.000 0.221 185 D C 0.239 176.504 176.300 -0.059 0.000 0.974 185 D CA 0.650 54.628 54.000 -0.037 0.000 0.923 185 D CB -0.249 40.533 40.800 -0.029 0.000 0.892 185 D HN 0.137 nan 8.370 nan 0.000 0.518 186 K N -0.234 120.120 120.400 -0.077 0.000 3.148 186 K HA -0.135 4.185 4.320 0.001 0.000 0.267 186 K C -0.699 175.830 176.600 -0.119 0.000 0.996 186 K CA 0.508 56.742 56.287 -0.088 0.000 0.737 186 K CB -2.028 30.438 32.500 -0.057 0.000 1.308 186 K HN 0.097 nan 8.250 nan 0.000 0.470 187 T N 0.465 114.894 114.554 -0.209 0.000 2.869 187 T HA 0.096 4.447 4.350 0.001 0.000 0.295 187 T C 0.154 174.663 174.700 -0.318 0.000 0.987 187 T CA -0.593 61.322 62.100 -0.309 0.000 1.109 187 T CB 1.021 69.544 68.868 -0.575 0.000 0.932 187 T HN 0.157 nan 8.240 nan 0.000 0.518 188 D N 1.278 121.582 120.400 -0.160 0.000 2.558 188 D HA 0.056 4.696 4.640 0.001 0.000 0.221 188 D C 1.185 177.513 176.300 0.045 0.000 1.143 188 D CA -0.256 53.724 54.000 -0.033 0.000 1.010 188 D CB -0.099 40.717 40.800 0.026 0.000 1.068 188 D HN 0.480 nan 8.370 nan 0.000 0.511 189 H N 1.437 120.594 119.070 0.144 0.000 2.422 189 H HA 0.044 4.601 4.556 0.001 0.000 0.298 189 H C 0.508 175.963 175.328 0.211 0.000 1.098 189 H CA 0.846 56.999 56.048 0.176 0.000 1.315 189 H CB 0.256 30.148 29.762 0.217 0.000 1.382 189 H HN 0.331 nan 8.280 nan 0.000 0.523 190 L N -1.282 120.184 121.223 0.405 0.000 2.845 190 L HA 0.301 4.641 4.340 0.001 0.000 0.256 190 L C -1.297 175.873 176.870 0.500 0.000 0.968 190 L CA -0.339 54.741 54.840 0.400 0.000 0.944 190 L CB 1.867 44.146 42.059 0.366 0.000 1.494 190 L HN -0.189 nan 8.230 nan 0.000 0.419 191 S N 1.656 117.616 115.700 0.434 0.000 2.521 191 S HA 0.899 5.370 4.470 0.001 0.000 0.295 191 S C -1.824 173.070 174.600 0.491 0.000 1.098 191 S CA -0.328 58.069 58.200 0.328 0.000 0.999 191 S CB 1.442 64.726 63.200 0.139 0.000 1.034 191 S HN 0.743 nan 8.310 nan 0.000 0.483 192 W N 1.149 122.582 121.300 0.221 0.000 3.074 192 W HA 0.774 5.434 4.660 0.000 0.000 0.332 192 W C -1.484 175.249 176.519 0.357 0.000 1.253 192 W CA -0.695 56.811 57.345 0.269 0.000 1.180 192 W CB 0.690 30.332 29.460 0.303 0.000 1.445 192 W HN 0.568 nan 8.180 nan 0.000 0.573 193 E N 2.276 122.762 120.200 0.477 0.000 2.238 193 E HA 0.539 4.890 4.350 0.001 0.000 0.267 193 E C -0.988 175.986 176.600 0.624 0.000 0.887 193 E CA -0.789 55.823 56.400 0.353 0.000 0.769 193 E CB 1.714 31.519 29.700 0.174 0.000 1.187 193 E HN 0.568 nan 8.360 nan 0.000 0.416 194 W N 1.821 123.243 121.300 0.203 0.000 3.018 194 W HA 0.526 5.186 4.660 0.000 0.000 0.352 194 W C -1.292 175.289 176.519 0.104 0.000 1.230 194 W CA -0.927 56.515 57.345 0.161 0.000 1.162 194 W CB 0.051 29.590 29.460 0.132 0.000 1.483 194 W HN 0.275 nan 8.180 nan 0.000 0.584 195 N N 1.095 119.905 118.700 0.183 0.000 2.319 195 N HA 0.653 5.394 4.740 0.001 0.000 0.305 195 N C -1.665 173.925 175.510 0.133 0.000 1.103 195 N CA -0.639 52.439 53.050 0.047 0.000 0.815 195 N CB 2.341 40.868 38.487 0.066 0.000 1.288 195 N HN 0.414 nan 8.380 nan 0.000 0.493 196 L N 0.986 122.259 121.223 0.083 0.000 2.446 196 L HA 0.456 4.797 4.340 0.001 0.000 0.268 196 L C -0.945 176.036 176.870 0.184 0.000 0.975 196 L CA -0.161 54.782 54.840 0.170 0.000 0.848 196 L CB 1.459 43.553 42.059 0.057 0.000 1.225 196 L HN 0.464 nan 8.230 nan 0.000 0.410 197 T N 5.985 120.641 114.554 0.171 0.000 2.794 197 T HA 0.608 4.958 4.350 0.001 0.000 0.280 197 T C -0.233 174.530 174.700 0.105 0.000 0.987 197 T CA -0.336 61.848 62.100 0.141 0.000 0.993 197 T CB 1.103 70.031 68.868 0.099 0.000 0.939 197 T HN 0.272 nan 8.240 nan 0.000 0.449 198 I N 3.737 124.378 120.570 0.119 0.000 2.339 198 I HA 0.479 4.650 4.170 0.001 0.000 0.290 198 I C 0.311 176.428 176.117 0.000 0.000 0.994 198 I CA -0.654 60.671 61.300 0.043 0.000 1.191 198 I CB 1.134 39.199 38.000 0.108 0.000 1.343 198 I HN 0.514 nan 8.210 nan 0.000 0.458 199 K N 4.013 124.364 120.400 -0.081 0.000 2.400 199 K HA 0.356 4.677 4.320 0.001 0.000 0.246 199 K C 0.928 177.449 176.600 -0.130 0.000 0.995 199 K CA -0.841 55.395 56.287 -0.084 0.000 0.840 199 K CB 2.447 34.903 32.500 -0.073 0.000 1.293 199 K HN 0.234 nan 8.250 nan 0.000 0.445 200 K N 0.701 121.048 120.400 -0.087 0.000 2.148 200 K HA -0.061 4.260 4.320 0.001 0.000 0.204 200 K C -0.448 176.078 176.600 -0.124 0.000 1.050 200 K CA 1.829 58.066 56.287 -0.083 0.000 0.942 200 K CB 0.254 32.730 32.500 -0.041 0.000 0.724 200 K HN 0.562 nan 8.250 nan 0.000 0.446 201 D N -2.090 118.231 120.400 -0.132 0.000 2.610 201 D HA 0.159 4.800 4.640 0.001 0.000 0.271 201 D C -0.692 175.507 176.300 -0.167 0.000 1.174 201 D CA -0.590 53.319 54.000 -0.151 0.000 0.949 201 D CB 0.694 41.492 40.800 -0.003 0.000 1.430 201 D HN -0.097 nan 8.370 nan 0.000 0.467 202 W N 0.000 121.316 121.300 0.026 0.000 2.388 202 W HA 0.000 4.660 4.660 0.000 0.000 0.303 202 W CA 0.000 57.361 57.345 0.027 0.000 1.226 202 W CB 0.000 29.472 29.460 0.021 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535