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 2pcp_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT DYYIHWNKQS HGKSLEWIGY DATA SEQUENCE IPNNGGNGYN HKFKGKATLT VDKSSSTAYM DLTSEDSAVY YcGRSTWDDF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 V N 3.400 123.186 119.914 -0.212 0.000 2.357 2 V HA -0.110 4.029 4.120 0.030 0.000 0.239 2 V C 0.252 176.352 176.094 0.010 0.000 1.168 2 V CA 0.812 62.932 62.300 -0.300 0.000 1.262 2 V CB -1.246 29.949 31.823 -1.046 0.000 1.314 2 V HN 0.436 nan 8.190 nan 0.000 0.486 3 Q N 4.469 124.334 119.800 0.107 0.000 2.490 3 Q HA 0.430 4.788 4.340 0.030 0.000 0.226 3 Q C -0.740 175.350 176.000 0.149 0.000 1.132 3 Q CA -0.409 55.471 55.803 0.128 0.000 0.928 3 Q CB 0.741 29.535 28.738 0.095 0.000 1.299 3 Q HN 0.584 nan 8.270 nan 0.000 0.528 4 L N 3.382 124.703 121.223 0.163 0.000 2.325 4 L HA 0.127 4.485 4.340 0.030 0.000 0.284 4 L C 0.220 177.156 176.870 0.110 0.000 1.089 4 L CA -0.027 54.906 54.840 0.155 0.000 0.836 4 L CB 0.468 42.620 42.059 0.156 0.000 1.184 4 L HN 0.508 nan 8.230 nan 0.000 0.444 5 Q N 4.381 124.232 119.800 0.085 0.000 2.569 5 Q HA 0.215 4.574 4.340 0.030 0.000 0.226 5 Q C -0.508 175.524 176.000 0.053 0.000 1.136 5 Q CA -0.201 55.638 55.803 0.061 0.000 0.947 5 Q CB 1.029 29.792 28.738 0.042 0.000 1.218 5 Q HN 0.504 nan 8.270 nan 0.000 0.547 6 Q N 1.504 121.342 119.800 0.062 0.000 2.235 6 Q HA 0.513 4.872 4.340 0.030 0.000 0.250 6 Q C -0.910 175.126 176.000 0.061 0.000 0.909 6 Q CA 0.001 55.844 55.803 0.067 0.000 0.910 6 Q CB 1.012 29.785 28.738 0.057 0.000 1.223 6 Q HN 0.513 nan 8.270 nan 0.000 0.432 7 S N 0.915 116.653 115.700 0.063 0.000 2.688 7 S HA 0.802 5.290 4.470 0.030 0.000 0.275 7 S C -1.125 173.500 174.600 0.042 0.000 1.175 7 S CA -0.300 57.926 58.200 0.045 0.000 0.818 7 S CB 1.578 64.796 63.200 0.031 0.000 1.157 7 S HN 1.182 nan 8.310 nan 0.000 0.482 8 G N 2.706 111.521 108.800 0.024 0.000 3.414 8 G HA2 -0.080 3.899 3.960 0.030 0.000 0.504 8 G HA3 -0.080 3.899 3.960 0.030 0.000 0.504 8 G C -2.915 171.992 174.900 0.013 0.000 0.936 8 G CA -0.832 44.277 45.100 0.015 0.000 0.748 8 G HN 0.435 nan 8.290 nan 0.000 0.408 9 P HA 0.560 nan 4.420 nan 0.000 0.281 9 P C -0.070 177.225 177.300 -0.008 0.000 1.249 9 P CA -0.164 62.933 63.100 -0.005 0.000 0.810 9 P CB 1.460 33.146 31.700 -0.023 0.000 1.008 10 E N 1.268 121.469 120.200 0.001 0.000 2.388 10 E HA 0.522 4.891 4.350 0.030 0.000 0.281 10 E C -1.218 175.394 176.600 0.021 0.000 1.046 10 E CA -1.083 55.319 56.400 0.003 0.000 0.825 10 E CB 0.884 30.587 29.700 0.006 0.000 1.243 10 E HN 0.370 nan 8.360 nan 0.000 0.438 11 L N -0.611 120.635 121.223 0.038 0.000 2.333 11 L HA 0.966 5.324 4.340 0.030 0.000 0.269 11 L C -1.015 175.899 176.870 0.074 0.000 1.010 11 L CA -1.213 53.673 54.840 0.076 0.000 0.818 11 L CB 1.876 44.017 42.059 0.136 0.000 1.306 11 L HN 0.432 nan 8.230 nan 0.000 0.430 12 V N 0.921 120.883 119.914 0.079 0.000 2.851 12 V HA 0.380 4.518 4.120 0.030 0.000 0.307 12 V C -0.176 175.956 176.094 0.063 0.000 1.129 12 V CA -0.885 61.449 62.300 0.056 0.000 0.932 12 V CB 2.012 33.851 31.823 0.027 0.000 1.024 12 V HN 0.777 nan 8.190 nan 0.000 0.426 13 K N 3.223 123.653 120.400 0.050 0.000 2.286 13 K HA 0.292 4.631 4.320 0.030 0.000 0.256 13 K C -2.422 174.196 176.600 0.031 0.000 0.999 13 K CA -1.146 55.166 56.287 0.042 0.000 0.908 13 K CB 0.242 32.757 32.500 0.026 0.000 0.981 13 K HN 0.360 nan 8.250 nan 0.000 0.500 14 P HA -0.041 nan 4.420 nan 0.000 0.273 14 P C 0.634 177.938 177.300 0.007 0.000 1.250 14 P CA 0.485 63.596 63.100 0.019 0.000 0.793 14 P CB 0.433 32.143 31.700 0.018 0.000 1.011 15 G N -0.884 107.916 108.800 0.000 0.000 2.412 15 G HA2 -0.305 3.674 3.960 0.030 0.000 0.252 15 G HA3 -0.305 3.674 3.960 0.030 0.000 0.252 15 G C 0.651 175.544 174.900 -0.012 0.000 1.038 15 G CA 0.454 45.550 45.100 -0.008 0.000 0.628 15 G HN 0.852 nan 8.290 nan 0.000 0.531 16 A N -0.307 122.509 122.820 -0.008 0.000 2.292 16 A HA 0.775 5.113 4.320 0.030 0.000 0.265 16 A C 0.712 178.281 177.584 -0.025 0.000 1.133 16 A CA 1.182 53.211 52.037 -0.014 0.000 0.807 16 A CB 0.542 19.539 19.000 -0.005 0.000 1.102 16 A HN 1.141 nan 8.150 nan 0.000 0.502 17 S N -2.264 113.416 115.700 -0.033 0.000 2.599 17 S HA 0.669 5.157 4.470 0.030 0.000 0.294 17 S C -1.046 173.521 174.600 -0.055 0.000 1.094 17 S CA -0.409 57.760 58.200 -0.051 0.000 0.931 17 S CB 1.710 64.875 63.200 -0.058 0.000 1.093 17 S HN 1.368 nan 8.310 nan 0.000 0.488 18 V N 1.621 121.487 119.914 -0.080 0.000 3.012 18 V HA 0.754 4.892 4.120 0.030 0.000 0.307 18 V C -1.845 174.183 176.094 -0.110 0.000 1.166 18 V CA -0.709 61.542 62.300 -0.082 0.000 0.974 18 V CB 2.201 33.973 31.823 -0.085 0.000 1.040 18 V HN 0.826 nan 8.190 nan 0.000 0.428 19 K N 6.035 126.390 120.400 -0.075 0.000 2.559 19 K HA 0.710 5.048 4.320 0.030 0.000 0.249 19 K C -0.841 175.765 176.600 0.009 0.000 0.958 19 K CA -0.397 55.861 56.287 -0.049 0.000 0.901 19 K CB 1.204 33.692 32.500 -0.020 0.000 1.124 19 K HN 0.775 nan 8.250 nan 0.000 0.437 20 M N 1.721 121.289 119.600 -0.053 0.000 2.537 20 M HA 0.522 5.020 4.480 0.030 0.000 0.324 20 M C -0.290 176.045 176.300 0.058 0.000 1.187 20 M CA -0.839 54.463 55.300 0.003 0.000 0.993 20 M CB 1.970 34.550 32.600 -0.033 0.000 1.666 20 M HN 0.538 nan 8.290 nan 0.000 0.461 21 S N 0.185 115.929 115.700 0.073 0.000 2.632 21 S HA 0.791 5.279 4.470 0.030 0.000 0.289 21 S C -1.301 173.336 174.600 0.062 0.000 1.115 21 S CA -0.881 57.274 58.200 -0.075 0.000 0.889 21 S CB 2.068 65.019 63.200 -0.415 0.000 1.116 21 S HN 0.871 nan 8.310 nan 0.000 0.486 22 c N 0.984 119.597 118.600 0.021 0.000 2.441 22 c HA 0.755 5.343 4.570 0.030 0.000 0.318 22 c C -0.513 173.590 174.090 0.022 0.000 1.222 22 c CA -0.522 55.843 56.329 0.060 0.000 1.474 22 c CB 1.100 43.661 42.510 0.086 0.000 2.125 22 c HN 1.056 nan 8.230 nan 0.000 0.479 23 K N 3.075 123.490 120.400 0.025 0.000 2.213 23 K HA 0.726 5.064 4.320 0.030 0.000 0.270 23 K C -0.517 176.123 176.600 0.067 0.000 1.002 23 K CA -0.068 56.216 56.287 -0.005 0.000 0.868 23 K CB 1.100 33.590 32.500 -0.017 0.000 1.093 23 K HN 0.781 nan 8.250 nan 0.000 0.454 24 A N 3.309 126.166 122.820 0.063 0.000 2.256 24 A HA 0.525 4.863 4.320 0.030 0.000 0.317 24 A C -0.922 176.642 177.584 -0.034 0.000 1.318 24 A CA -0.549 51.561 52.037 0.120 0.000 0.894 24 A CB 0.677 19.801 19.000 0.206 0.000 1.165 24 A HN 0.690 nan 8.150 nan 0.000 0.525 25 S N 0.486 116.226 115.700 0.068 0.000 2.638 25 S HA 0.826 5.314 4.470 0.030 0.000 0.302 25 S C 1.038 175.724 174.600 0.144 0.000 1.096 25 S CA 0.030 58.252 58.200 0.038 0.000 0.953 25 S CB 1.733 64.955 63.200 0.036 0.000 1.107 25 S HN 2.137 nan 8.310 nan 0.000 0.503 26 G N 0.141 109.003 108.800 0.104 0.000 2.268 26 G HA2 -0.223 3.755 3.960 0.030 0.000 0.240 26 G HA3 -0.223 3.755 3.960 0.030 0.000 0.240 26 G C -0.225 174.799 174.900 0.207 0.000 1.010 26 G CA 0.766 45.946 45.100 0.134 0.000 0.618 26 G HN 1.233 nan 8.290 nan 0.000 0.516 27 Y N -1.676 118.615 120.300 -0.016 0.000 2.896 27 Y HA 0.788 5.355 4.550 0.029 0.000 0.317 27 Y C -0.020 175.930 175.900 0.084 0.000 1.444 27 Y CA -0.760 57.345 58.100 0.008 0.000 1.084 27 Y CB 0.340 38.752 38.460 -0.080 0.000 1.382 27 Y HN 0.071 nan 8.280 nan 0.000 0.471 28 T N 3.076 117.757 114.554 0.211 0.000 2.863 28 T HA 0.116 4.484 4.350 0.030 0.000 0.299 28 T C 0.388 175.127 174.700 0.066 0.000 0.973 28 T CA -0.111 62.060 62.100 0.119 0.000 0.994 28 T CB -0.743 68.241 68.868 0.193 0.000 0.961 28 T HN 0.595 nan 8.240 nan 0.000 0.552 29 F N 3.626 123.362 119.950 -0.356 0.000 2.287 29 F HA -0.202 4.343 4.527 0.029 0.000 0.301 29 F C 2.421 178.212 175.800 -0.015 0.000 1.069 29 F CA 1.823 59.630 58.000 -0.321 0.000 1.372 29 F CB -0.124 38.718 39.000 -0.264 0.000 1.056 29 F HN 0.591 nan 8.300 nan 0.000 0.523 30 T N -3.852 110.782 114.554 0.132 0.000 3.043 30 T HA -0.063 4.305 4.350 0.030 0.000 0.263 30 T C 1.481 176.173 174.700 -0.013 0.000 1.094 30 T CA 1.008 63.137 62.100 0.048 0.000 1.127 30 T CB -0.374 68.540 68.868 0.078 0.000 0.905 30 T HN 0.129 nan 8.240 nan 0.000 0.490 31 D N 0.360 120.801 120.400 0.068 0.000 2.269 31 D HA 0.122 4.780 4.640 0.030 0.000 0.208 31 D C -0.451 175.682 176.300 -0.278 0.000 0.963 31 D CA 0.743 54.697 54.000 -0.077 0.000 0.864 31 D CB 0.007 40.771 40.800 -0.060 0.000 0.936 31 D HN 0.494 nan 8.370 nan 0.000 0.505 32 Y N -1.112 119.197 120.300 0.016 0.000 2.499 32 Y HA 0.359 4.928 4.550 0.032 0.000 0.347 32 Y C -0.256 175.636 175.900 -0.012 0.000 0.987 32 Y CA -1.407 56.724 58.100 0.052 0.000 1.044 32 Y CB 0.686 39.231 38.460 0.141 0.000 1.245 32 Y HN -0.228 nan 8.280 nan 0.000 0.461 33 Y N 2.247 122.653 120.300 0.178 0.000 2.379 33 Y HA 0.266 4.834 4.550 0.030 0.000 0.337 33 Y C 0.073 176.037 175.900 0.107 0.000 1.238 33 Y CA -0.317 57.847 58.100 0.107 0.000 1.405 33 Y CB 0.330 38.845 38.460 0.091 0.000 1.310 33 Y HN 0.226 nan 8.280 nan 0.000 0.569 34 I N 2.597 123.275 120.570 0.180 0.000 2.441 34 I HA 0.275 4.463 4.170 0.030 0.000 0.295 34 I C -0.293 175.859 176.117 0.059 0.000 0.994 34 I CA -0.945 60.414 61.300 0.097 0.000 1.144 34 I CB 1.070 39.082 38.000 0.020 0.000 1.314 34 I HN 0.681 nan 8.210 nan 0.000 0.445 35 H N 3.745 122.790 119.070 -0.041 0.000 2.651 35 H HA 0.528 5.102 4.556 0.030 0.000 0.353 35 H C -1.393 173.700 175.328 -0.392 0.000 1.178 35 H CA -0.090 55.948 56.048 -0.017 0.000 1.224 35 H CB 1.731 31.625 29.762 0.221 0.000 1.702 35 H HN 0.458 nan 8.280 nan 0.000 0.550 36 W N 1.210 122.469 121.300 -0.067 0.000 2.683 36 W HA 0.441 5.117 4.660 0.027 0.000 0.329 36 W C -0.860 175.522 176.519 -0.229 0.000 1.037 36 W CA -0.416 56.843 57.345 -0.143 0.000 1.232 36 W CB 1.253 30.618 29.460 -0.158 0.000 1.390 36 W HN 0.418 nan 8.180 nan 0.000 0.465 37 N N 2.827 121.515 118.700 -0.020 0.000 2.240 37 N HA 0.344 5.102 4.740 0.030 0.000 0.302 37 N C -1.455 174.131 175.510 0.127 0.000 1.106 37 N CA -0.994 52.032 53.050 -0.039 0.000 0.778 37 N CB 2.774 41.098 38.487 -0.272 0.000 1.431 37 N HN 0.345 nan 8.380 nan 0.000 0.479 38 K N 1.538 121.980 120.400 0.070 0.000 2.367 38 K HA 0.167 4.506 4.320 0.030 0.000 0.263 38 K C -0.961 175.658 176.600 0.032 0.000 1.000 38 K CA -0.493 55.774 56.287 -0.033 0.000 0.891 38 K CB 0.912 33.446 32.500 0.057 0.000 1.117 38 K HN 0.380 nan 8.250 nan 0.000 0.443 39 Q N 3.023 122.847 119.800 0.039 0.000 2.465 39 Q HA 0.178 4.536 4.340 0.030 0.000 0.237 39 Q C -1.289 174.721 176.000 0.016 0.000 1.051 39 Q CA -0.297 55.598 55.803 0.153 0.000 0.874 39 Q CB 0.936 29.949 28.738 0.458 0.000 1.207 39 Q HN 0.486 nan 8.270 nan 0.000 0.508 40 S N 4.447 120.164 115.700 0.029 0.000 2.701 40 S HA 0.148 4.636 4.470 0.030 0.000 0.317 40 S C -0.703 173.961 174.600 0.107 0.000 1.149 40 S CA -0.287 57.920 58.200 0.011 0.000 1.052 40 S CB -0.565 62.669 63.200 0.055 0.000 1.257 40 S HN 0.934 nan 8.310 nan 0.000 0.532 41 H N 0.986 120.071 119.070 0.024 0.000 2.960 41 H HA -0.142 4.426 4.556 0.021 0.000 0.325 41 H C 1.279 176.633 175.328 0.044 0.000 1.301 41 H CA 0.412 56.483 56.048 0.038 0.000 1.190 41 H CB -1.356 28.433 29.762 0.045 0.000 1.462 41 H HN 1.093 nan 8.280 nan 0.000 0.442 42 G N -0.038 108.855 108.800 0.155 0.000 2.256 42 G HA2 -0.438 3.540 3.960 0.030 0.000 0.279 42 G HA3 -0.438 3.540 3.960 0.030 0.000 0.279 42 G C 1.143 176.105 174.900 0.103 0.000 0.998 42 G CA 1.601 46.778 45.100 0.127 0.000 0.720 42 G HN 0.620 nan 8.290 nan 0.000 0.521 43 K N -0.564 119.903 120.400 0.112 0.000 2.557 43 K HA 0.315 4.653 4.320 0.030 0.000 0.246 43 K C 1.139 177.785 176.600 0.076 0.000 1.206 43 K CA 0.474 56.810 56.287 0.082 0.000 0.820 43 K CB -0.110 32.439 32.500 0.081 0.000 1.588 43 K HN 0.166 nan 8.250 nan 0.000 0.409 44 S N 0.985 116.739 115.700 0.090 0.000 2.576 44 S HA 0.353 4.841 4.470 0.030 0.000 0.276 44 S C -0.283 174.379 174.600 0.103 0.000 1.339 44 S CA -0.383 57.870 58.200 0.089 0.000 1.039 44 S CB 0.303 63.561 63.200 0.096 0.000 0.902 44 S HN 0.269 nan 8.310 nan 0.000 0.516 45 L N 3.102 124.388 121.223 0.105 0.000 2.365 45 L HA 0.566 4.924 4.340 0.030 0.000 0.273 45 L C -0.525 176.433 176.870 0.147 0.000 1.000 45 L CA -0.375 54.542 54.840 0.129 0.000 0.819 45 L CB 1.783 43.916 42.059 0.124 0.000 1.284 45 L HN 0.669 nan 8.230 nan 0.000 0.418 46 E N 1.890 122.184 120.200 0.158 0.000 2.340 46 E HA 0.217 4.586 4.350 0.030 0.000 0.273 46 E C -1.880 174.785 176.600 0.109 0.000 0.891 46 E CA -0.761 55.744 56.400 0.174 0.000 0.757 46 E CB 2.700 32.559 29.700 0.265 0.000 1.231 46 E HN 0.373 nan 8.360 nan 0.000 0.439 47 W N 3.634 124.883 121.300 -0.085 0.000 2.351 47 W HA 0.390 5.068 4.660 0.029 0.000 0.311 47 W C -0.103 176.179 176.519 -0.395 0.000 1.168 47 W CA -0.263 57.010 57.345 -0.120 0.000 1.200 47 W CB 0.574 30.041 29.460 0.012 0.000 1.221 47 W HN 0.621 nan 8.180 nan 0.000 0.519 48 I N 3.815 123.805 120.570 -0.967 0.000 2.685 48 I HA 0.392 4.580 4.170 0.030 0.000 0.251 48 I C 1.316 176.764 176.117 -1.116 0.000 1.102 48 I CA 0.878 61.551 61.300 -1.045 0.000 1.442 48 I CB -0.286 37.383 38.000 -0.552 0.000 1.194 48 I HN 0.563 nan 8.210 nan 0.000 0.448 49 G N -0.604 107.195 108.800 -1.668 0.000 2.324 49 G HA2 0.257 4.235 3.960 0.030 0.000 0.293 49 G HA3 0.257 4.235 3.960 0.030 0.000 0.293 49 G C -1.912 172.555 174.900 -0.722 0.000 1.297 49 G CA -0.456 43.685 45.100 -1.598 0.000 0.853 49 G HN 0.135 nan 8.290 nan 0.000 0.535 50 Y N -1.095 118.850 120.300 -0.592 0.000 2.693 50 Y HA 0.920 5.488 4.550 0.029 0.000 0.331 50 Y C -0.228 175.511 175.900 -0.269 0.000 1.092 50 Y CA -1.268 56.540 58.100 -0.487 0.000 1.131 50 Y CB 1.561 39.614 38.460 -0.679 0.000 1.318 50 Y HN 1.321 nan 8.280 nan 0.000 0.510 51 I N -1.111 119.466 120.570 0.011 0.000 3.452 51 I HA 0.718 4.906 4.170 0.030 0.000 0.319 51 I C -2.936 173.282 176.117 0.167 0.000 1.262 51 I CA -2.503 58.787 61.300 -0.016 0.000 0.958 51 I CB 2.199 40.215 38.000 0.026 0.000 1.311 51 I HN 0.462 nan 8.210 nan 0.000 0.463 52 P HA 0.389 nan 4.420 nan 0.000 0.434 52 P C -0.871 176.436 177.300 0.012 0.000 1.289 52 P CA 0.060 63.118 63.100 -0.070 0.000 1.766 52 P CB 0.368 31.822 31.700 -0.410 0.000 1.732 53 N N 0.900 119.585 118.700 -0.025 0.000 2.503 53 N HA -0.026 4.733 4.740 0.030 0.000 0.210 53 N C 1.205 176.719 175.510 0.007 0.000 1.077 53 N CA 0.664 53.712 53.050 -0.004 0.000 0.855 53 N CB 0.157 38.621 38.487 -0.039 0.000 1.323 53 N HN -0.192 nan 8.380 nan 0.000 0.452 54 N N -1.124 117.576 118.700 0.000 0.000 2.239 54 N HA 0.233 4.991 4.740 0.030 0.000 0.208 54 N C 0.959 176.485 175.510 0.027 0.000 1.200 54 N CA 0.838 53.896 53.050 0.014 0.000 0.895 54 N CB 0.475 38.968 38.487 0.009 0.000 1.085 54 N HN 0.220 nan 8.380 nan 0.000 0.500 55 G N -0.776 108.041 108.800 0.029 0.000 2.159 55 G HA2 -0.123 3.856 3.960 0.030 0.000 0.227 55 G HA3 -0.123 3.856 3.960 0.030 0.000 0.227 55 G C 0.386 175.299 174.900 0.022 0.000 0.986 55 G CA -0.094 45.027 45.100 0.035 0.000 0.651 55 G HN 0.715 nan 8.290 nan 0.000 0.523 56 G N 0.314 109.137 108.800 0.038 0.000 2.305 56 G HA2 0.520 4.498 3.960 0.030 0.000 0.243 56 G HA3 0.520 4.498 3.960 0.030 0.000 0.243 56 G C 0.136 175.001 174.900 -0.059 0.000 1.288 56 G CA 0.842 45.977 45.100 0.058 0.000 0.901 56 G HN 1.452 nan 8.290 nan 0.000 0.516 57 N N 0.142 118.705 118.700 -0.229 0.000 2.853 57 N HA 0.794 5.552 4.740 0.030 0.000 0.258 57 N C -0.395 174.652 175.510 -0.771 0.000 1.444 57 N CA -0.413 52.222 53.050 -0.691 0.000 0.837 57 N CB 1.602 39.880 38.487 -0.348 0.000 1.489 57 N HN 0.810 nan 8.380 nan 0.000 0.529 58 G N -1.468 106.676 108.800 -1.094 0.000 2.703 58 G HA2 0.570 4.548 3.960 0.030 0.000 0.294 58 G HA3 0.570 4.548 3.960 0.030 0.000 0.294 58 G C -2.281 172.332 174.900 -0.478 0.000 1.451 58 G CA -0.613 44.263 45.100 -0.374 0.000 0.869 58 G HN 0.394 nan 8.290 nan 0.000 0.516 59 Y N -0.237 120.120 120.300 0.096 0.000 2.609 59 Y HA 0.551 5.119 4.550 0.029 0.000 0.342 59 Y C 0.130 176.190 175.900 0.266 0.000 1.058 59 Y CA -1.219 56.915 58.100 0.057 0.000 1.055 59 Y CB 2.134 40.618 38.460 0.039 0.000 1.292 59 Y HN 0.541 nan 8.280 nan 0.000 0.476 60 N N 1.280 120.211 118.700 0.386 0.000 2.458 60 N HA 0.006 4.764 4.740 0.030 0.000 0.270 60 N C 0.790 176.568 175.510 0.447 0.000 1.102 60 N CA -0.070 53.251 53.050 0.451 0.000 0.967 60 N CB 0.470 39.192 38.487 0.392 0.000 1.078 60 N HN 0.718 nan 8.380 nan 0.000 0.471 61 H N 2.726 121.982 119.070 0.309 0.000 2.492 61 H HA -0.102 4.473 4.556 0.031 0.000 0.296 61 H C 1.093 176.530 175.328 0.182 0.000 1.095 61 H CA 0.838 57.015 56.048 0.215 0.000 1.281 61 H CB 0.151 30.008 29.762 0.157 0.000 1.374 61 H HN 0.541 nan 8.280 nan 0.000 0.545 62 K N 0.345 120.867 120.400 0.203 0.000 2.365 62 K HA -0.021 4.318 4.320 0.030 0.000 0.197 62 K C 0.521 177.048 176.600 -0.120 0.000 1.042 62 K CA 0.270 56.583 56.287 0.043 0.000 0.987 62 K CB 0.129 32.619 32.500 -0.017 0.000 0.779 62 K HN 0.203 nan 8.250 nan 0.000 0.484 63 F N 0.409 120.408 119.950 0.082 0.000 2.678 63 F HA 0.248 4.792 4.527 0.028 0.000 0.305 63 F C 1.778 177.580 175.800 0.003 0.000 1.090 63 F CA -0.130 57.908 58.000 0.062 0.000 1.272 63 F CB 0.314 39.371 39.000 0.095 0.000 1.060 63 F HN -0.190 nan 8.300 nan 0.000 0.576 64 K N 0.384 120.871 120.400 0.146 0.000 2.103 64 K HA -0.118 4.220 4.320 0.030 0.000 0.207 64 K C 2.269 178.800 176.600 -0.115 0.000 1.048 64 K CA 1.350 57.608 56.287 -0.048 0.000 0.930 64 K CB -0.598 31.919 32.500 0.028 0.000 0.716 64 K HN 0.375 nan 8.250 nan 0.000 0.444 65 G N 1.223 109.989 108.800 -0.056 0.000 2.744 65 G HA2 -0.195 3.783 3.960 0.030 0.000 0.211 65 G HA3 -0.195 3.783 3.960 0.030 0.000 0.211 65 G C 1.254 176.106 174.900 -0.080 0.000 1.143 65 G CA 0.791 45.849 45.100 -0.070 0.000 0.788 65 G HN 0.354 nan 8.290 nan 0.000 0.534 66 K N -1.396 118.959 120.400 -0.076 0.000 2.538 66 K HA 0.606 4.944 4.320 0.030 0.000 0.215 66 K C 0.730 177.283 176.600 -0.078 0.000 1.345 66 K CA 0.306 56.551 56.287 -0.069 0.000 0.985 66 K CB 0.629 33.099 32.500 -0.050 0.000 1.116 66 K HN 0.084 nan 8.250 nan 0.000 0.582 67 A N 1.057 123.833 122.820 -0.075 0.000 2.303 67 A HA 0.642 4.980 4.320 0.030 0.000 0.317 67 A C -0.777 176.668 177.584 -0.231 0.000 1.149 67 A CA -0.420 51.569 52.037 -0.080 0.000 0.822 67 A CB 0.852 19.922 19.000 0.116 0.000 1.131 67 A HN 0.288 nan 8.150 nan 0.000 0.493 68 T N 1.744 116.214 114.554 -0.140 0.000 3.170 68 T HA 0.499 4.867 4.350 0.030 0.000 0.315 68 T C -0.728 173.969 174.700 -0.006 0.000 0.967 68 T CA -0.277 61.756 62.100 -0.113 0.000 1.024 68 T CB 0.226 69.020 68.868 -0.123 0.000 1.018 68 T HN 0.470 nan 8.240 nan 0.000 0.449 69 L N 2.313 123.644 121.223 0.180 0.000 2.317 69 L HA 0.851 5.209 4.340 0.030 0.000 0.281 69 L C 0.282 177.219 176.870 0.111 0.000 1.024 69 L CA -0.619 54.279 54.840 0.096 0.000 0.810 69 L CB 1.983 44.082 42.059 0.066 0.000 1.240 69 L HN 0.634 nan 8.230 nan 0.000 0.427 70 T N 1.487 116.121 114.554 0.132 0.000 2.841 70 T HA 0.680 5.048 4.350 0.030 0.000 0.296 70 T C -1.338 173.534 174.700 0.287 0.000 1.166 70 T CA -0.269 61.925 62.100 0.156 0.000 1.007 70 T CB 2.504 71.421 68.868 0.081 0.000 1.253 70 T HN 0.237 nan 8.240 nan 0.000 0.511 71 V N 1.448 121.531 119.914 0.281 0.000 3.040 71 V HA 0.567 4.706 4.120 0.030 0.000 0.312 71 V C -1.250 175.044 176.094 0.333 0.000 1.115 71 V CA -0.700 61.838 62.300 0.396 0.000 0.998 71 V CB 2.265 34.317 31.823 0.382 0.000 1.042 71 V HN 0.899 nan 8.190 nan 0.000 0.433 72 D N 2.507 123.104 120.400 0.328 0.000 2.446 72 D HA 0.316 4.974 4.640 0.030 0.000 0.251 72 D C 0.612 176.919 176.300 0.012 0.000 1.137 72 D CA -0.364 53.741 54.000 0.175 0.000 0.890 72 D CB 1.418 42.372 40.800 0.257 0.000 1.071 72 D HN 0.451 nan 8.370 nan 0.000 0.528 73 K N 0.480 120.920 120.400 0.068 0.000 2.148 73 K HA -0.047 4.292 4.320 0.030 0.000 0.204 73 K C 1.687 178.244 176.600 -0.072 0.000 1.050 73 K CA 0.796 57.110 56.287 0.046 0.000 0.942 73 K CB 0.324 32.895 32.500 0.119 0.000 0.724 73 K HN 0.199 nan 8.250 nan 0.000 0.446 74 S N 0.588 116.254 115.700 -0.056 0.000 2.428 74 S HA -0.051 4.437 4.470 0.030 0.000 0.230 74 S C 1.653 176.187 174.600 -0.110 0.000 1.014 74 S CA 1.173 59.334 58.200 -0.064 0.000 0.957 74 S CB 0.132 63.313 63.200 -0.032 0.000 0.784 74 S HN 0.284 nan 8.310 nan 0.000 0.499 75 S N 0.186 115.792 115.700 -0.155 0.000 2.578 75 S HA 0.341 4.829 4.470 0.030 0.000 0.231 75 S C 0.337 174.740 174.600 -0.328 0.000 0.994 75 S CA -0.317 57.779 58.200 -0.174 0.000 0.956 75 S CB 0.142 63.288 63.200 -0.089 0.000 0.870 75 S HN 0.139 nan 8.310 nan 0.000 0.494 76 S N 1.296 116.631 115.700 -0.609 0.000 3.667 76 S HA -0.112 4.376 4.470 0.030 0.000 0.405 76 S C -0.242 173.704 174.600 -1.090 0.000 0.913 76 S CA 0.764 58.218 58.200 -1.243 0.000 1.288 76 S CB -1.799 61.019 63.200 -0.636 0.000 0.905 76 S HN 0.747 nan 8.310 nan 0.000 0.550 77 T N 1.187 115.187 114.554 -0.923 0.000 2.933 77 T HA 0.736 5.104 4.350 0.030 0.000 0.305 77 T C -0.223 174.473 174.700 -0.007 0.000 1.092 77 T CA 0.051 61.944 62.100 -0.344 0.000 1.008 77 T CB 1.971 70.625 68.868 -0.357 0.000 1.102 77 T HN 0.663 nan 8.240 nan 0.000 0.469 78 A N 2.324 125.198 122.820 0.089 0.000 2.340 78 A HA 0.901 5.240 4.320 0.030 0.000 0.331 78 A C -1.776 175.805 177.584 -0.005 0.000 1.140 78 A CA -0.653 51.546 52.037 0.269 0.000 0.801 78 A CB 0.861 20.116 19.000 0.425 0.000 1.234 78 A HN 0.781 nan 8.150 nan 0.000 0.469 79 Y N 0.131 120.567 120.300 0.226 0.000 2.477 79 Y HA 0.632 5.200 4.550 0.031 0.000 0.347 79 Y C -0.046 175.718 175.900 -0.226 0.000 0.981 79 Y CA -0.580 57.537 58.100 0.030 0.000 1.033 79 Y CB 2.340 40.792 38.460 -0.014 0.000 1.245 79 Y HN 0.708 nan 8.280 nan 0.000 0.455 80 M N 2.849 122.189 119.600 -0.433 0.000 2.311 80 M HA 0.432 4.930 4.480 0.030 0.000 0.325 80 M C -1.908 174.134 176.300 -0.429 0.000 1.061 80 M CA -0.424 54.407 55.300 -0.782 0.000 0.957 80 M CB 1.538 33.079 32.600 -1.765 0.000 1.646 80 M HN 0.855 nan 8.290 nan 0.000 0.434 81 D N 3.773 123.991 120.400 -0.303 0.000 2.433 81 D HA 0.759 5.417 4.640 0.030 0.000 0.236 81 D C -1.709 174.466 176.300 -0.209 0.000 1.026 81 D CA -0.214 53.660 54.000 -0.209 0.000 0.884 81 D CB 1.653 42.367 40.800 -0.143 0.000 1.384 81 D HN 0.621 nan 8.370 nan 0.000 0.477 82 L N 2.393 123.608 121.223 -0.014 0.000 2.929 82 L HA 0.258 4.616 4.340 0.030 0.000 0.246 82 L C -0.174 176.704 176.870 0.014 0.000 0.960 82 L CA -0.789 54.053 54.840 0.003 0.000 1.056 82 L CB 1.272 43.335 42.059 0.005 0.000 1.437 82 L HN 0.484 nan 8.230 nan 0.000 0.514 83 T N -2.782 111.781 114.554 0.016 0.000 2.897 83 T HA 0.330 4.698 4.350 0.030 0.000 0.278 83 T C 1.411 176.134 174.700 0.039 0.000 0.981 83 T CA 0.077 62.190 62.100 0.022 0.000 0.973 83 T CB 1.640 70.516 68.868 0.013 0.000 1.092 83 T HN 0.536 nan 8.240 nan 0.000 0.543 84 S N 0.161 115.888 115.700 0.044 0.000 2.372 84 S HA -0.249 4.239 4.470 0.030 0.000 0.227 84 S C 1.617 176.251 174.600 0.056 0.000 1.044 84 S CA 1.645 59.881 58.200 0.059 0.000 1.050 84 S CB -1.129 62.109 63.200 0.063 0.000 0.901 84 S HN 0.819 nan 8.310 nan 0.000 0.447 85 E N 1.117 121.345 120.200 0.047 0.000 2.448 85 E HA -0.175 4.193 4.350 0.030 0.000 0.203 85 E C 0.842 177.476 176.600 0.058 0.000 1.046 85 E CA 1.201 57.627 56.400 0.044 0.000 0.871 85 E CB -0.304 29.412 29.700 0.027 0.000 0.790 85 E HN 0.697 nan 8.360 nan 0.000 0.545 86 D N -0.297 120.150 120.400 0.079 0.000 2.327 86 D HA -0.054 4.604 4.640 0.030 0.000 0.205 86 D C 0.340 176.753 176.300 0.188 0.000 0.989 86 D CA 0.255 54.346 54.000 0.152 0.000 0.873 86 D CB 0.159 41.032 40.800 0.122 0.000 0.955 86 D HN -0.018 nan 8.370 nan 0.000 0.515 87 S N 0.427 116.185 115.700 0.097 0.000 2.555 87 S HA 0.485 4.973 4.470 0.030 0.000 0.293 87 S C 0.165 174.736 174.600 -0.048 0.000 1.248 87 S CA -0.320 57.915 58.200 0.057 0.000 1.096 87 S CB 0.543 63.759 63.200 0.026 0.000 0.881 87 S HN 0.273 nan 8.310 nan 0.000 0.498 88 A N 2.962 125.763 122.820 -0.031 0.000 2.456 88 A HA 0.605 4.943 4.320 0.030 0.000 0.294 88 A C -1.092 176.360 177.584 -0.220 0.000 1.057 88 A CA -0.873 51.034 52.037 -0.216 0.000 0.623 88 A CB 0.407 19.196 19.000 -0.351 0.000 1.338 88 A HN 1.039 nan 8.150 nan 0.000 0.464 89 V N 0.908 120.647 119.914 -0.292 0.000 2.383 89 V HA 0.486 4.624 4.120 0.030 0.000 0.275 89 V C -1.187 174.652 176.094 -0.425 0.000 1.036 89 V CA -0.073 62.072 62.300 -0.259 0.000 0.889 89 V CB 0.288 31.997 31.823 -0.190 0.000 0.985 89 V HN 0.624 nan 8.190 nan 0.000 0.459 90 Y N 4.164 124.368 120.300 -0.160 0.000 2.335 90 Y HA 0.632 5.201 4.550 0.032 0.000 0.338 90 Y C -0.287 175.502 175.900 -0.185 0.000 0.977 90 Y CA -0.586 57.506 58.100 -0.013 0.000 1.114 90 Y CB 1.380 39.965 38.460 0.207 0.000 1.182 90 Y HN 0.541 nan 8.280 nan 0.000 0.463 91 Y N 1.539 121.907 120.300 0.114 0.000 2.457 91 Y HA 0.532 5.095 4.550 0.023 0.000 0.333 91 Y C 0.062 175.648 175.900 -0.524 0.000 1.119 91 Y CA -1.307 56.714 58.100 -0.132 0.000 1.143 91 Y CB 1.466 39.835 38.460 -0.152 0.000 1.230 91 Y HN 0.672 nan 8.280 nan 0.000 0.469 92 c N 1.633 119.916 118.600 -0.529 0.000 2.351 92 c HA 0.979 5.567 4.570 0.030 0.000 0.326 92 c C 0.186 173.957 174.090 -0.532 0.000 1.272 92 c CA -0.205 55.530 56.329 -0.989 0.000 1.650 92 c CB -0.321 41.621 42.510 -0.945 0.000 2.257 92 c HN 1.012 nan 8.230 nan 0.000 0.505 93 G N 4.383 112.889 108.800 -0.491 0.000 2.571 93 G HA2 0.659 4.637 3.960 0.030 0.000 0.304 93 G HA3 0.659 4.637 3.960 0.030 0.000 0.304 93 G C -1.458 173.507 174.900 0.108 0.000 1.314 93 G CA -0.809 44.140 45.100 -0.252 0.000 0.975 93 G HN 1.114 nan 8.290 nan 0.000 0.485 94 R N -0.048 120.579 120.500 0.212 0.000 2.349 94 R HA 0.625 4.983 4.340 0.030 0.000 0.299 94 R C -0.279 176.179 176.300 0.263 0.000 1.027 94 R CA -0.277 55.946 56.100 0.205 0.000 0.958 94 R CB 1.144 31.458 30.300 0.023 0.000 1.047 94 R HN 0.629 nan 8.270 nan 0.000 0.468 95 S N 2.293 118.142 115.700 0.247 0.000 2.547 95 S HA 0.310 4.798 4.470 0.030 0.000 0.281 95 S C -0.540 174.246 174.600 0.310 0.000 1.118 95 S CA -0.730 57.515 58.200 0.075 0.000 0.947 95 S CB 2.109 65.019 63.200 -0.483 0.000 1.053 95 S HN 0.583 nan 8.310 nan 0.000 0.482 96 T N 3.212 117.908 114.554 0.237 0.000 2.788 96 T HA 0.201 4.569 4.350 0.030 0.000 0.280 96 T C 1.145 175.946 174.700 0.167 0.000 0.984 96 T CA -0.419 61.847 62.100 0.277 0.000 0.972 96 T CB 0.321 69.317 68.868 0.213 0.000 1.039 96 T HN 0.834 nan 8.240 nan 0.000 0.530 97 W N 1.534 122.910 121.300 0.127 0.000 2.305 97 W HA -0.204 4.475 4.660 0.032 0.000 0.308 97 W C 0.939 177.366 176.519 -0.154 0.000 1.226 97 W CA 1.860 59.208 57.345 0.006 0.000 1.253 97 W CB -0.010 29.479 29.460 0.049 0.000 1.146 97 W HN 0.722 nan 8.180 nan 0.000 0.507 98 D N -0.775 119.459 120.400 -0.277 0.000 2.262 98 D HA -0.001 4.658 4.640 0.030 0.000 0.212 98 D C 0.117 176.232 176.300 -0.307 0.000 0.964 98 D CA 0.999 54.789 54.000 -0.350 0.000 0.875 98 D CB 0.248 41.004 40.800 -0.073 0.000 0.996 98 D HN 0.124 nan 8.370 nan 0.000 0.497 99 D N -0.732 119.549 120.400 -0.199 0.000 2.583 99 D HA 0.211 4.869 4.640 0.030 0.000 0.248 99 D C -0.705 175.541 176.300 -0.089 0.000 1.209 99 D CA -0.583 53.334 54.000 -0.139 0.000 0.848 99 D CB 1.818 42.608 40.800 -0.016 0.000 1.431 99 D HN -0.215 nan 8.370 nan 0.000 0.436 100 F N 0.800 120.711 119.950 -0.065 0.000 2.444 100 F HA 0.106 4.653 4.527 0.035 0.000 0.331 100 F C 1.370 177.233 175.800 0.104 0.000 1.167 100 F CA 0.676 58.694 58.000 0.029 0.000 1.262 100 F CB 0.812 39.898 39.000 0.143 0.000 1.196 100 F HN 0.317 nan 8.300 nan 0.000 0.583 101 D N -1.047 119.619 120.400 0.444 0.000 3.051 101 D HA 0.149 4.807 4.640 0.030 0.000 0.216 101 D C -1.325 175.228 176.300 0.422 0.000 1.454 101 D CA 0.324 54.553 54.000 0.382 0.000 1.400 101 D CB 0.133 41.103 40.800 0.285 0.000 0.975 101 D HN 0.199 nan 8.370 nan 0.000 0.212 102 Y N 0.119 120.481 120.300 0.104 0.000 2.328 102 Y HA 0.413 4.981 4.550 0.031 0.000 0.337 102 Y C -0.524 175.533 175.900 0.262 0.000 0.966 102 Y CA -1.337 56.824 58.100 0.102 0.000 1.136 102 Y CB 0.579 39.027 38.460 -0.020 0.000 1.170 102 Y HN 0.089 nan 8.280 nan 0.000 0.470 103 W N 1.562 122.858 121.300 -0.007 0.000 2.359 103 W HA 0.635 5.310 4.660 0.025 0.000 0.344 103 W C 0.666 177.204 176.519 0.031 0.000 1.170 103 W CA -1.086 56.239 57.345 -0.033 0.000 1.296 103 W CB 0.993 30.350 29.460 -0.171 0.000 1.197 103 W HN 0.651 nan 8.180 nan 0.000 0.618 104 G N 0.782 109.738 108.800 0.260 0.000 2.562 104 G HA2 0.189 4.167 3.960 0.030 0.000 0.275 104 G HA3 0.189 4.167 3.960 0.030 0.000 0.275 104 G C 0.625 175.693 174.900 0.280 0.000 1.196 104 G CA -0.447 44.769 45.100 0.195 0.000 0.908 104 G HN 0.545 nan 8.290 nan 0.000 0.524 105 Q N 0.087 120.001 119.800 0.190 0.000 2.077 105 Q HA 0.091 4.449 4.340 0.030 0.000 0.206 105 Q C 1.048 177.173 176.000 0.207 0.000 0.989 105 Q CA 1.178 57.091 55.803 0.183 0.000 0.853 105 Q CB -0.431 28.368 28.738 0.102 0.000 0.907 105 Q HN 1.426 nan 8.270 nan 0.000 0.418 106 G N -0.396 108.440 108.800 0.061 0.000 2.453 106 G HA2 0.042 4.020 3.960 0.030 0.000 0.665 106 G HA3 0.042 4.020 3.960 0.030 0.000 0.665 106 G C -1.215 173.606 174.900 -0.130 0.000 1.411 106 G CA -0.398 44.554 45.100 -0.247 0.000 0.889 106 G HN 0.058 nan 8.290 nan 0.000 0.651 107 T N 1.350 115.819 114.554 -0.141 0.000 2.848 107 T HA 0.729 5.097 4.350 0.030 0.000 0.285 107 T C -0.004 174.709 174.700 0.023 0.000 0.995 107 T CA -0.202 61.905 62.100 0.012 0.000 0.970 107 T CB 1.657 70.606 68.868 0.135 0.000 0.976 107 T HN 0.684 nan 8.240 nan 0.000 0.441 108 T N 3.641 118.208 114.554 0.023 0.000 2.795 108 T HA 0.587 4.955 4.350 0.030 0.000 0.282 108 T C -0.803 173.938 174.700 0.069 0.000 0.980 108 T CA -0.481 61.633 62.100 0.024 0.000 1.012 108 T CB 0.784 69.642 68.868 -0.016 0.000 0.936 108 T HN 0.286 nan 8.240 nan 0.000 0.457 109 L N 3.838 125.131 121.223 0.117 0.000 2.342 109 L HA 0.455 4.813 4.340 0.030 0.000 0.276 109 L C -0.223 176.701 176.870 0.089 0.000 0.997 109 L CA -0.132 54.784 54.840 0.126 0.000 0.838 109 L CB 1.459 43.653 42.059 0.224 0.000 1.224 109 L HN 0.583 nan 8.230 nan 0.000 0.416 110 T N 4.070 118.662 114.554 0.063 0.000 2.744 110 T HA 0.394 4.762 4.350 0.030 0.000 0.291 110 T C -0.229 174.537 174.700 0.110 0.000 0.957 110 T CA -0.298 61.847 62.100 0.075 0.000 1.002 110 T CB 1.205 70.104 68.868 0.052 0.000 0.919 110 T HN 0.248 nan 8.240 nan 0.000 0.468 111 V N 3.959 123.944 119.914 0.118 0.000 2.320 111 V HA 0.522 4.660 4.120 0.030 0.000 0.265 111 V C 0.186 176.368 176.094 0.146 0.000 1.048 111 V CA -0.121 62.245 62.300 0.110 0.000 0.865 111 V CB 0.817 32.691 31.823 0.085 0.000 1.043 111 V HN 0.909 nan 8.190 nan 0.000 0.474 112 S N 2.399 118.201 115.700 0.170 0.000 2.546 112 S HA 0.340 4.828 4.470 0.030 0.000 0.272 112 S C 0.813 175.481 174.600 0.113 0.000 1.140 112 S CA -0.326 57.987 58.200 0.189 0.000 0.920 112 S CB 2.074 65.524 63.200 0.416 0.000 1.083 112 S HN 0.747 nan 8.310 nan 0.000 0.476 113 S N 1.928 117.656 115.700 0.046 0.000 2.607 113 S HA 0.313 4.801 4.470 0.030 0.000 0.224 113 S C 0.783 175.355 174.600 -0.046 0.000 0.969 113 S CA 0.064 58.267 58.200 0.004 0.000 0.927 113 S CB -0.082 63.114 63.200 -0.007 0.000 0.772 113 S HN 0.833 nan 8.310 nan 0.000 0.533 114 A N 2.659 125.411 122.820 -0.114 0.000 2.264 114 A HA 0.578 4.917 4.320 0.030 0.000 0.304 114 A C 0.460 177.924 177.584 -0.201 0.000 1.100 114 A CA -0.940 50.932 52.037 -0.275 0.000 0.839 114 A CB 0.616 19.244 19.000 -0.619 0.000 1.121 114 A HN 0.282 nan 8.150 nan 0.000 0.496 115 K N 0.366 120.649 120.400 -0.195 0.000 2.138 115 K HA 0.310 4.648 4.320 0.030 0.000 0.251 115 K C -0.128 176.534 176.600 0.103 0.000 1.015 115 K CA -0.026 56.241 56.287 -0.033 0.000 0.917 115 K CB -0.214 32.269 32.500 -0.028 0.000 1.021 115 K HN 0.705 nan 8.250 nan 0.000 0.485 116 T N -1.476 113.210 114.554 0.220 0.000 2.743 116 T HA 0.291 4.659 4.350 0.030 0.000 0.293 116 T C -0.290 174.578 174.700 0.280 0.000 0.945 116 T CA -0.721 61.597 62.100 0.363 0.000 1.030 116 T CB 0.009 69.030 68.868 0.255 0.000 0.912 116 T HN 0.536 nan 8.240 nan 0.000 0.483 117 T N 2.809 117.572 114.554 0.349 0.000 2.892 117 T HA 0.506 4.875 4.350 0.030 0.000 0.311 117 T C -2.920 171.927 174.700 0.244 0.000 1.033 117 T CA -1.997 60.241 62.100 0.230 0.000 0.991 117 T CB 0.907 69.860 68.868 0.143 0.000 0.981 117 T HN 0.342 nan 8.240 nan 0.000 0.457 118 P HA 0.069 nan 4.420 nan 0.000 0.271 118 P C -2.441 174.903 177.300 0.073 0.000 1.212 118 P CA -0.689 62.514 63.100 0.172 0.000 0.788 118 P CB -0.249 31.529 31.700 0.131 0.000 0.865 119 P HA 0.137 nan 4.420 nan 0.000 0.292 119 P C -0.935 176.320 177.300 -0.074 0.000 1.283 119 P CA -0.279 62.831 63.100 0.018 0.000 0.835 119 P CB 0.922 32.556 31.700 -0.110 0.000 1.017 120 S N 1.777 117.400 115.700 -0.128 0.000 2.399 120 S HA 0.231 4.719 4.470 0.030 0.000 0.301 120 S C 0.235 174.476 174.600 -0.599 0.000 1.093 120 S CA -0.485 57.480 58.200 -0.393 0.000 1.077 120 S CB -0.080 62.862 63.200 -0.429 0.000 0.980 120 S HN 0.198 nan 8.310 nan 0.000 0.494 121 V N 5.979 125.606 119.914 -0.478 0.000 2.339 121 V HA 0.241 4.379 4.120 0.030 0.000 0.261 121 V C -1.001 174.905 176.094 -0.313 0.000 1.058 121 V CA -0.483 61.621 62.300 -0.326 0.000 0.897 121 V CB -0.596 31.114 31.823 -0.189 0.000 1.052 121 V HN 0.679 nan 8.190 nan 0.000 0.480 122 Y N 7.042 127.362 120.300 0.033 0.000 2.353 122 Y HA 0.456 5.024 4.550 0.030 0.000 0.340 122 Y C -1.805 174.126 175.900 0.051 0.000 0.972 122 Y CA -3.435 54.687 58.100 0.037 0.000 1.157 122 Y CB 1.100 39.584 38.460 0.040 0.000 1.157 122 Y HN 0.430 nan 8.280 nan 0.000 0.495 123 P HA 0.248 nan 4.420 nan 0.000 0.275 123 P C -0.979 176.418 177.300 0.161 0.000 1.228 123 P CA -0.202 62.997 63.100 0.165 0.000 0.786 123 P CB 1.650 33.428 31.700 0.130 0.000 0.927 124 L N 1.849 123.173 121.223 0.170 0.000 2.333 124 L HA 0.715 5.073 4.340 0.030 0.000 0.280 124 L C 0.282 177.216 176.870 0.108 0.000 1.004 124 L CA -0.721 54.196 54.840 0.128 0.000 0.820 124 L CB 1.813 43.949 42.059 0.129 0.000 1.247 124 L HN 0.402 nan 8.230 nan 0.000 0.416 125 A N 4.179 127.043 122.820 0.075 0.000 2.380 125 A HA 0.915 5.253 4.320 0.030 0.000 0.315 125 A C -1.961 175.646 177.584 0.038 0.000 1.101 125 A CA -1.055 51.016 52.037 0.056 0.000 0.771 125 A CB 1.042 20.073 19.000 0.052 0.000 1.287 125 A HN 0.604 nan 8.150 nan 0.000 0.436 126 P HA 0.187 nan 4.420 nan 0.000 0.200 126 P C 1.129 178.437 177.300 0.012 0.000 1.048 126 P CA 1.446 64.556 63.100 0.016 0.000 0.734 126 P CB -0.279 31.427 31.700 0.010 0.000 0.648 127 G N -1.518 107.287 108.800 0.009 0.000 2.184 127 G HA2 -0.230 3.748 3.960 0.030 0.000 0.264 127 G HA3 -0.230 3.748 3.960 0.030 0.000 0.264 127 G C 0.734 175.636 174.900 0.003 0.000 0.975 127 G CA 0.684 45.788 45.100 0.007 0.000 0.642 127 G HN 0.551 nan 8.290 nan 0.000 0.536 128 S N -1.466 114.235 115.700 0.002 0.000 2.760 128 S HA 0.649 5.137 4.470 0.030 0.000 0.263 128 S C 0.758 175.357 174.600 -0.003 0.000 1.007 128 S CA 0.894 59.093 58.200 -0.001 0.000 1.358 128 S CB 0.472 63.671 63.200 -0.002 0.000 1.228 128 S HN 1.631 nan 8.310 nan 0.000 0.684 129 A N 1.506 124.325 122.820 -0.002 0.000 2.858 129 A HA 0.917 5.255 4.320 0.030 0.000 0.232 129 A C -0.030 177.551 177.584 -0.006 0.000 1.258 129 A CA -0.235 51.799 52.037 -0.005 0.000 0.909 129 A CB -0.239 18.757 19.000 -0.006 0.000 1.491 129 A HN 0.671 nan 8.150 nan 0.000 0.472 130 A N 0.867 123.681 122.820 -0.009 0.000 2.515 130 A HA 0.281 4.620 4.320 0.030 0.000 0.276 130 A C 0.584 178.164 177.584 -0.008 0.000 1.104 130 A CA 0.302 52.333 52.037 -0.009 0.000 0.822 130 A CB -1.243 17.750 19.000 -0.013 0.000 1.016 130 A HN 0.644 nan 8.150 nan 0.000 0.530 131 Q N 1.297 121.093 119.800 -0.006 0.000 2.579 131 Q HA -0.114 4.244 4.340 0.030 0.000 0.390 131 Q C 0.813 176.810 176.000 -0.005 0.000 1.327 131 Q CA 1.411 57.212 55.803 -0.004 0.000 1.085 131 Q CB 0.051 28.787 28.738 -0.003 0.000 1.226 131 Q HN 0.789 nan 8.270 nan 0.000 0.471 132 T N 0.736 115.289 114.554 -0.003 0.000 3.129 132 T HA 0.021 4.390 4.350 0.030 0.000 0.251 132 T C 0.194 174.892 174.700 -0.003 0.000 1.117 132 T CA 0.056 62.154 62.100 -0.003 0.000 1.034 132 T CB 0.026 68.895 68.868 0.001 0.000 0.968 132 T HN 0.353 nan 8.240 nan 0.000 0.526 137 M N 2.814 122.407 119.600 -0.011 0.000 2.221 137 M HA 0.700 5.199 4.480 0.030 0.000 0.259 137 M C -2.059 174.231 176.300 -0.018 0.000 1.001 137 M CA -0.444 54.846 55.300 -0.015 0.000 1.009 137 M CB 1.647 34.238 32.600 -0.014 0.000 1.939 137 M HN 0.385 nan 8.290 nan 0.000 0.477 138 V N 4.296 124.197 119.914 -0.022 0.000 2.713 138 V HA 0.754 4.893 4.120 0.030 0.000 0.307 138 V C -0.437 175.635 176.094 -0.037 0.000 1.052 138 V CA 0.124 62.410 62.300 -0.023 0.000 0.967 138 V CB 2.162 33.975 31.823 -0.017 0.000 1.019 138 V HN 0.988 nan 8.190 nan 0.000 0.459 139 T N 7.649 122.184 114.554 -0.032 0.000 2.772 139 T HA 0.554 4.922 4.350 0.030 0.000 0.288 139 T C -0.406 174.276 174.700 -0.030 0.000 0.994 139 T CA -0.125 61.951 62.100 -0.040 0.000 0.951 139 T CB 0.519 69.370 68.868 -0.029 0.000 0.933 139 T HN 0.479 nan 8.240 nan 0.000 0.447 140 L N 2.241 123.424 121.223 -0.066 0.000 2.352 140 L HA 0.912 5.270 4.340 0.030 0.000 0.269 140 L C 0.797 177.672 176.870 0.008 0.000 1.034 140 L CA -0.889 53.933 54.840 -0.030 0.000 0.806 140 L CB 1.622 43.644 42.059 -0.062 0.000 1.244 140 L HN 0.715 nan 8.230 nan 0.000 0.447 141 G N -0.465 108.425 108.800 0.150 0.000 2.694 141 G HA2 0.568 4.546 3.960 0.030 0.000 0.290 141 G HA3 0.568 4.546 3.960 0.030 0.000 0.290 141 G C -2.152 172.993 174.900 0.408 0.000 1.386 141 G CA -0.339 44.928 45.100 0.278 0.000 0.872 141 G HN 0.618 nan 8.290 nan 0.000 0.475 142 c N 0.491 119.347 118.600 0.427 0.000 2.535 142 c HA 0.734 5.322 4.570 0.030 0.000 0.319 142 c C -0.961 173.256 174.090 0.211 0.000 1.171 142 c CA -0.706 55.788 56.329 0.275 0.000 1.394 142 c CB 0.549 43.152 42.510 0.155 0.000 1.990 142 c HN 0.801 nan 8.230 nan 0.000 0.466 143 L N 7.014 128.342 121.223 0.175 0.000 2.298 143 L HA 0.737 5.095 4.340 0.030 0.000 0.284 143 L C -0.821 176.123 176.870 0.123 0.000 1.013 143 L CA 0.067 55.015 54.840 0.180 0.000 0.824 143 L CB 1.458 43.658 42.059 0.236 0.000 1.221 143 L HN 0.482 nan 8.230 nan 0.000 0.418 144 V N 5.487 125.474 119.914 0.121 0.000 2.294 144 V HA 0.511 4.649 4.120 0.030 0.000 0.272 144 V C 0.037 176.260 176.094 0.215 0.000 1.027 144 V CA -0.586 61.770 62.300 0.093 0.000 0.823 144 V CB 0.628 32.483 31.823 0.053 0.000 1.030 144 V HN 0.825 nan 8.190 nan 0.000 0.457 145 K N 3.179 123.666 120.400 0.144 0.000 2.395 145 K HA 0.698 5.036 4.320 0.030 0.000 0.247 145 K C 0.647 177.309 176.600 0.103 0.000 0.973 145 K CA -0.024 56.353 56.287 0.151 0.000 0.828 145 K CB 2.021 34.626 32.500 0.174 0.000 1.272 145 K HN 0.917 nan 8.250 nan 0.000 0.439 146 G N 2.347 111.155 108.800 0.013 0.000 2.314 146 G HA2 -0.263 3.715 3.960 0.030 0.000 0.292 146 G HA3 -0.263 3.715 3.960 0.030 0.000 0.292 146 G C -0.941 173.969 174.900 0.018 0.000 1.059 146 G CA 1.048 46.141 45.100 -0.013 0.000 0.982 146 G HN 0.631 nan 8.290 nan 0.000 0.505 147 Y N -1.777 118.536 120.300 0.021 0.000 2.409 147 Y HA 0.850 5.403 4.550 0.006 0.000 0.343 147 Y C -0.733 175.242 175.900 0.125 0.000 0.973 147 Y CA -3.546 54.523 58.100 -0.052 0.000 1.064 147 Y CB 1.459 39.721 38.460 -0.329 0.000 1.207 147 Y HN 0.355 nan 8.280 nan 0.000 0.452 148 F N 5.884 125.937 119.950 0.172 0.000 2.591 148 F HA 0.772 5.325 4.527 0.043 0.000 0.309 148 F C -2.893 173.203 175.800 0.493 0.000 1.098 148 F CA -2.565 55.609 58.000 0.290 0.000 0.937 148 F CB 2.645 41.721 39.000 0.126 0.000 1.250 148 F HN 0.427 nan 8.300 nan 0.000 0.447 149 P HA 0.139 nan 4.420 nan 0.000 0.279 149 P C -0.049 177.250 177.300 -0.001 0.000 1.276 149 P CA 0.001 62.619 63.100 -0.803 0.000 0.801 149 P CB 1.031 32.285 31.700 -0.743 0.000 1.127 150 E N 0.530 120.635 120.200 -0.158 0.000 2.312 150 E HA -0.160 4.208 4.350 0.030 0.000 0.209 150 E C -1.223 175.353 176.600 -0.040 0.000 1.047 150 E CA 1.509 57.708 56.400 -0.336 0.000 0.840 150 E CB -1.813 27.583 29.700 -0.507 0.000 0.738 150 E HN 0.380 nan 8.360 nan 0.000 0.478 151 P HA 0.197 nan 4.420 nan 0.000 0.297 151 P C -1.250 176.100 177.300 0.084 0.000 1.331 151 P CA -0.232 62.882 63.100 0.024 0.000 0.803 151 P CB 1.741 33.426 31.700 -0.025 0.000 0.929 152 V N 3.390 123.247 119.914 -0.094 0.000 2.851 152 V HA 0.425 4.563 4.120 0.030 0.000 0.307 152 V C -0.111 175.886 176.094 -0.162 0.000 1.129 152 V CA -0.431 61.739 62.300 -0.215 0.000 0.932 152 V CB 2.720 34.109 31.823 -0.724 0.000 1.024 152 V HN 0.717 nan 8.190 nan 0.000 0.426 153 T N 3.088 117.568 114.554 -0.123 0.000 2.779 153 T HA 0.752 5.120 4.350 0.030 0.000 0.280 153 T C -0.681 173.952 174.700 -0.113 0.000 0.987 153 T CA -0.530 61.515 62.100 -0.092 0.000 0.966 153 T CB 1.666 70.497 68.868 -0.062 0.000 0.933 153 T HN 0.434 nan 8.240 nan 0.000 0.442 163 S N -0.943 114.781 115.700 0.040 0.000 3.127 163 S HA -0.177 4.311 4.470 0.030 0.000 0.281 163 S C 1.192 175.806 174.600 0.023 0.000 1.293 163 S CA 1.918 60.128 58.200 0.017 0.000 1.156 163 S CB -1.423 61.788 63.200 0.018 0.000 1.389 163 S HN 1.181 nan 8.310 nan 0.000 0.672 164 G N -0.357 108.472 108.800 0.047 0.000 2.179 164 G HA2 -0.221 3.757 3.960 0.030 0.000 0.220 164 G HA3 -0.221 3.757 3.960 0.030 0.000 0.220 164 G C 0.225 175.160 174.900 0.059 0.000 0.990 164 G CA 0.299 45.429 45.100 0.051 0.000 0.646 164 G HN 0.916 nan 8.290 nan 0.000 0.517 165 S N 0.415 116.154 115.700 0.065 0.000 2.815 165 S HA 0.618 5.106 4.470 0.030 0.000 0.254 165 S C 0.187 174.827 174.600 0.067 0.000 1.197 165 S CA 0.116 58.350 58.200 0.056 0.000 1.216 165 S CB -0.353 62.874 63.200 0.045 0.000 0.871 165 S HN 0.480 nan 8.310 nan 0.000 0.473 166 L N 0.997 122.269 121.223 0.083 0.000 2.572 166 L HA 0.158 4.516 4.340 0.030 0.000 0.249 166 L C 0.552 177.462 176.870 0.067 0.000 1.114 166 L CA -0.042 54.839 54.840 0.067 0.000 0.933 166 L CB 0.884 43.001 42.059 0.097 0.000 1.131 166 L HN 0.187 nan 8.230 nan 0.000 0.507 167 S N -0.381 115.336 115.700 0.029 0.000 2.502 167 S HA 0.125 4.613 4.470 0.030 0.000 0.215 167 S C 0.727 175.310 174.600 -0.029 0.000 1.009 167 S CA 0.200 58.411 58.200 0.018 0.000 0.908 167 S CB 0.440 63.647 63.200 0.012 0.000 0.801 167 S HN 0.497 nan 8.310 nan 0.000 0.505 168 S N 0.500 116.175 115.700 -0.041 0.000 2.525 168 S HA 0.630 5.118 4.470 0.030 0.000 0.278 168 S C 0.353 174.900 174.600 -0.088 0.000 1.234 168 S CA 0.434 58.595 58.200 -0.064 0.000 1.058 168 S CB 0.352 63.525 63.200 -0.045 0.000 0.983 168 S HN 1.118 nan 8.310 nan 0.000 0.495 172 H N 3.569 122.544 119.070 -0.157 0.000 2.725 172 H HA 0.512 5.083 4.556 0.026 0.000 0.283 172 H C -0.558 174.477 175.328 -0.488 0.000 1.110 172 H CA -0.214 55.618 56.048 -0.361 0.000 1.289 172 H CB 1.818 31.352 29.762 -0.381 0.000 1.400 172 H HN 0.801 nan 8.280 nan 0.000 0.493 173 T N 5.054 119.423 114.554 -0.307 0.000 2.753 173 T HA 0.248 4.616 4.350 0.030 0.000 0.297 173 T C 0.259 174.802 174.700 -0.262 0.000 0.981 173 T CA -0.521 61.507 62.100 -0.120 0.000 0.956 173 T CB -0.041 68.844 68.868 0.028 0.000 0.936 173 T HN 0.179 nan 8.240 nan 0.000 0.463 174 F N 4.505 124.527 119.950 0.120 0.000 2.378 174 F HA 0.426 4.967 4.527 0.024 0.000 0.319 174 F C -1.154 174.698 175.800 0.088 0.000 1.155 174 F CA -2.310 55.750 58.000 0.099 0.000 1.157 174 F CB -0.143 38.916 39.000 0.099 0.000 1.252 174 F HN 0.334 nan 8.300 nan 0.000 0.550 175 P HA 0.310 nan 4.420 nan 0.000 0.288 175 P C -1.288 176.128 177.300 0.192 0.000 1.291 175 P CA -0.390 62.808 63.100 0.162 0.000 0.766 175 P CB 0.512 32.285 31.700 0.123 0.000 1.242 176 A N -0.450 122.464 122.820 0.156 0.000 2.337 176 A HA 0.608 4.946 4.320 0.030 0.000 0.331 176 A C -0.637 177.082 177.584 0.225 0.000 1.137 176 A CA -0.630 51.529 52.037 0.203 0.000 0.807 176 A CB 0.995 20.123 19.000 0.213 0.000 1.250 176 A HN 0.269 nan 8.150 nan 0.000 0.468 177 V N 1.549 121.599 119.914 0.228 0.000 2.715 177 V HA 0.511 4.649 4.120 0.030 0.000 0.310 177 V C -0.718 175.473 176.094 0.163 0.000 1.054 177 V CA -0.562 61.847 62.300 0.182 0.000 0.928 177 V CB 1.545 33.425 31.823 0.094 0.000 1.007 177 V HN 0.918 nan 8.190 nan 0.000 0.437 178 L N 2.285 123.541 121.223 0.055 0.000 2.276 178 L HA 0.655 5.013 4.340 0.030 0.000 0.286 178 L C -0.301 176.478 176.870 -0.151 0.000 1.024 178 L CA 0.002 54.707 54.840 -0.224 0.000 0.826 178 L CB 0.938 42.655 42.059 -0.570 0.000 1.211 178 L HN 0.621 nan 8.230 nan 0.000 0.422 179 Q N 3.003 122.716 119.800 -0.145 0.000 2.296 179 Q HA 0.547 4.906 4.340 0.030 0.000 0.257 179 Q C 0.157 176.090 176.000 -0.112 0.000 0.942 179 Q CA -0.408 55.339 55.803 -0.092 0.000 0.939 179 Q CB 1.312 30.013 28.738 -0.062 0.000 1.198 179 Q HN 1.024 nan 8.270 nan 0.000 0.429 184 L N 0.399 121.460 121.223 -0.270 0.000 2.319 184 L HA 0.581 4.940 4.340 0.030 0.000 0.267 184 L C -0.747 175.830 176.870 -0.489 0.000 1.011 184 L CA -0.756 53.933 54.840 -0.251 0.000 0.818 184 L CB 0.918 42.886 42.059 -0.151 0.000 1.316 184 L HN -0.068 nan 8.230 nan 0.000 0.432 185 Y N -0.351 119.654 120.300 -0.492 0.000 2.352 185 Y HA 0.439 5.030 4.550 0.069 0.000 0.339 185 Y C 0.230 175.730 175.900 -0.667 0.000 0.992 185 Y CA -0.555 57.159 58.100 -0.644 0.000 1.100 185 Y CB 2.181 40.113 38.460 -0.880 0.000 1.192 185 Y HN 0.392 nan 8.280 nan 0.000 0.458 186 T N 5.171 119.707 114.554 -0.030 0.000 2.786 186 T HA 0.543 4.911 4.350 0.030 0.000 0.283 186 T C -0.891 173.942 174.700 0.222 0.000 0.992 186 T CA -0.515 61.645 62.100 0.100 0.000 0.954 186 T CB 0.848 69.759 68.868 0.072 0.000 0.934 186 T HN 0.427 nan 8.240 nan 0.000 0.440 187 L N 2.880 124.298 121.223 0.326 0.000 2.313 187 L HA 0.872 5.230 4.340 0.030 0.000 0.268 187 L C -0.685 176.325 176.870 0.232 0.000 1.010 187 L CA -0.224 54.790 54.840 0.290 0.000 0.814 187 L CB 1.851 44.086 42.059 0.294 0.000 1.304 187 L HN 0.812 nan 8.230 nan 0.000 0.441 188 S N 0.318 116.178 115.700 0.267 0.000 2.548 188 S HA 0.690 5.178 4.470 0.030 0.000 0.278 188 S C -1.028 173.864 174.600 0.487 0.000 1.150 188 S CA -0.547 57.818 58.200 0.275 0.000 0.907 188 S CB 1.182 64.461 63.200 0.132 0.000 1.108 188 S HN 0.815 nan 8.310 nan 0.000 0.459 189 S N 0.763 116.748 115.700 0.475 0.000 2.704 189 S HA 0.977 5.465 4.470 0.030 0.000 0.296 189 S C -0.840 174.092 174.600 0.553 0.000 1.138 189 S CA -0.552 57.983 58.200 0.557 0.000 0.875 189 S CB 1.691 65.204 63.200 0.521 0.000 1.151 189 S HN 1.855 nan 8.310 nan 0.000 0.500 190 S N -0.173 115.771 115.700 0.407 0.000 2.562 190 S HA 0.608 5.097 4.470 0.030 0.000 0.274 190 S C -1.460 173.058 174.600 -0.137 0.000 1.160 190 S CA -0.752 57.546 58.200 0.163 0.000 0.933 190 S CB 0.977 64.321 63.200 0.240 0.000 1.100 190 S HN 1.327 nan 8.310 nan 0.000 0.468 191 V N 2.716 122.313 119.914 -0.528 0.000 2.384 191 V HA 0.601 4.739 4.120 0.030 0.000 0.287 191 V C -0.441 175.477 176.094 -0.294 0.000 1.020 191 V CA -0.064 61.901 62.300 -0.559 0.000 0.850 191 V CB 1.569 32.769 31.823 -1.038 0.000 0.987 191 V HN 1.060 nan 8.190 nan 0.000 0.436 192 T N 6.702 121.174 114.554 -0.137 0.000 2.747 192 T HA 0.421 4.789 4.350 0.030 0.000 0.301 192 T C -0.252 174.396 174.700 -0.086 0.000 0.952 192 T CA 0.137 62.191 62.100 -0.078 0.000 0.983 192 T CB 0.948 69.805 68.868 -0.019 0.000 0.930 192 T HN 0.481 nan 8.240 nan 0.000 0.494 193 V N 3.487 123.348 119.914 -0.088 0.000 3.096 193 V HA 0.511 4.649 4.120 0.030 0.000 0.319 193 V C 0.575 176.645 176.094 -0.040 0.000 1.103 193 V CA -0.628 61.630 62.300 -0.069 0.000 1.016 193 V CB 2.391 34.164 31.823 -0.083 0.000 1.090 193 V HN 0.888 nan 8.190 nan 0.000 0.449 194 T N 2.168 116.704 114.554 -0.029 0.000 2.813 194 T HA 0.124 4.493 4.350 0.030 0.000 0.297 194 T C 1.349 176.040 174.700 -0.014 0.000 1.036 194 T CA 0.232 62.321 62.100 -0.018 0.000 1.044 194 T CB 1.047 69.907 68.868 -0.013 0.000 0.993 194 T HN 0.848 nan 8.240 nan 0.000 0.535 195 S N 1.388 117.083 115.700 -0.009 0.000 2.368 195 S HA -0.072 4.416 4.470 0.030 0.000 0.225 195 S C 1.434 176.033 174.600 -0.002 0.000 1.030 195 S CA 0.513 58.709 58.200 -0.005 0.000 0.999 195 S CB -0.295 62.903 63.200 -0.004 0.000 0.844 195 S HN 0.684 nan 8.310 nan 0.000 0.459 199 R N 1.562 122.067 120.500 0.009 0.000 2.491 199 R HA 0.344 4.702 4.340 0.030 0.000 0.283 199 R C -2.108 174.200 176.300 0.013 0.000 1.072 199 R CA -0.912 55.198 56.100 0.017 0.000 1.048 199 R CB -0.097 30.215 30.300 0.020 0.000 0.983 199 R HN 0.261 nan 8.270 nan 0.000 0.450 203 E N 1.637 121.850 120.200 0.023 0.000 2.232 203 E HA 0.423 4.791 4.350 0.030 0.000 0.264 203 E C -0.447 176.176 176.600 0.039 0.000 0.973 203 E CA -0.335 56.082 56.400 0.028 0.000 0.849 203 E CB 1.260 30.975 29.700 0.026 0.000 1.198 203 E HN 0.288 nan 8.360 nan 0.000 0.407 204 T N -0.071 114.510 114.554 0.044 0.000 2.817 204 T HA 0.343 4.711 4.350 0.030 0.000 0.293 204 T C -0.645 174.105 174.700 0.084 0.000 0.964 204 T CA -0.517 61.618 62.100 0.059 0.000 1.085 204 T CB 0.287 69.186 68.868 0.052 0.000 0.921 204 T HN 0.129 nan 8.240 nan 0.000 0.502 205 V N 6.275 126.259 119.914 0.115 0.000 2.378 205 V HA 0.481 4.619 4.120 0.030 0.000 0.288 205 V C 0.460 176.688 176.094 0.222 0.000 1.016 205 V CA -0.603 61.810 62.300 0.188 0.000 0.840 205 V CB 1.627 33.563 31.823 0.189 0.000 0.994 205 V HN 1.110 nan 8.190 nan 0.000 0.431 209 N N 4.167 122.612 118.700 -0.425 0.000 2.457 209 N HA 0.614 5.373 4.740 0.030 0.000 0.250 209 N C -0.754 174.598 175.510 -0.263 0.000 0.982 209 N CA -0.607 52.289 53.050 -0.257 0.000 0.941 209 N CB 1.705 40.091 38.487 -0.169 0.000 1.120 209 N HN 0.407 nan 8.380 nan 0.000 0.505 210 V N 1.007 120.797 119.914 -0.207 0.000 2.628 210 V HA 0.853 4.991 4.120 0.030 0.000 0.306 210 V C -0.168 175.848 176.094 -0.130 0.000 1.045 210 V CA -0.810 61.379 62.300 -0.186 0.000 0.905 210 V CB 1.438 33.147 31.823 -0.189 0.000 0.997 210 V HN 0.770 nan 8.190 nan 0.000 0.436 211 A N 2.295 125.046 122.820 -0.115 0.000 2.449 211 A HA 0.779 5.117 4.320 0.030 0.000 0.302 211 A C -0.982 176.585 177.584 -0.028 0.000 1.048 211 A CA -0.490 51.508 52.037 -0.065 0.000 0.708 211 A CB 1.444 20.407 19.000 -0.062 0.000 1.274 211 A HN 1.015 nan 8.150 nan 0.000 0.410 212 H N 3.455 122.450 119.070 -0.124 0.000 2.974 212 H HA 0.257 4.829 4.556 0.025 0.000 0.285 212 H C -2.421 172.871 175.328 -0.060 0.000 1.227 212 H CA -1.678 54.298 56.048 -0.121 0.000 1.569 212 H CB 1.826 31.516 29.762 -0.121 0.000 1.648 212 H HN 0.388 nan 8.280 nan 0.000 0.521 213 P HA -0.218 nan 4.420 nan 0.000 0.212 213 P C 1.319 178.446 177.300 -0.289 0.000 1.174 213 P CA 2.406 65.374 63.100 -0.220 0.000 0.934 213 P CB 0.033 31.641 31.700 -0.154 0.000 0.791 214 A N -1.393 121.176 122.820 -0.419 0.000 2.325 214 A HA -0.130 4.208 4.320 0.030 0.000 0.212 214 A C 1.546 179.027 177.584 -0.171 0.000 1.222 214 A CA 1.999 53.871 52.037 -0.274 0.000 0.718 214 A CB -1.027 17.847 19.000 -0.209 0.000 0.764 214 A HN 0.252 nan 8.150 nan 0.000 0.503 215 S N -2.398 113.196 115.700 -0.177 0.000 2.820 215 S HA 0.216 4.705 4.470 0.030 0.000 0.265 215 S C 0.580 175.182 174.600 0.004 0.000 1.043 215 S CA 0.369 58.571 58.200 0.002 0.000 1.245 215 S CB 0.455 63.756 63.200 0.169 0.000 1.187 215 S HN 0.615 nan 8.310 nan 0.000 0.673 216 S N 2.126 117.803 115.700 -0.039 0.000 3.635 216 S HA -0.132 4.356 4.470 0.030 0.000 0.328 216 S C 0.023 174.622 174.600 -0.001 0.000 1.135 216 S CA 0.992 59.178 58.200 -0.023 0.000 0.942 216 S CB -1.819 61.373 63.200 -0.012 0.000 0.930 216 S HN 0.721 nan 8.310 nan 0.000 0.512 217 T N 1.387 115.953 114.554 0.019 0.000 2.762 217 T HA 0.523 4.892 4.350 0.030 0.000 0.303 217 T C -0.271 174.432 174.700 0.005 0.000 0.977 217 T CA -0.622 61.498 62.100 0.032 0.000 0.961 217 T CB 1.401 70.320 68.868 0.084 0.000 0.944 217 T HN 0.489 nan 8.240 nan 0.000 0.481 218 K N 2.214 122.604 120.400 -0.015 0.000 2.345 218 K HA 0.652 4.990 4.320 0.030 0.000 0.255 218 K C -1.605 174.969 176.600 -0.042 0.000 0.934 218 K CA -0.881 55.384 56.287 -0.036 0.000 0.801 218 K CB 1.533 34.012 32.500 -0.035 0.000 1.137 218 K HN 0.413 nan 8.250 nan 0.000 0.424 219 V N 1.751 121.627 119.914 -0.063 0.000 2.610 219 V HA 0.252 4.390 4.120 0.030 0.000 0.298 219 V C -1.486 174.556 176.094 -0.086 0.000 1.067 219 V CA -1.041 61.219 62.300 -0.066 0.000 0.894 219 V CB 1.529 33.310 31.823 -0.069 0.000 1.015 219 V HN 0.794 nan 8.190 nan 0.000 0.432 220 D N 4.409 124.767 120.400 -0.069 0.000 2.359 220 D HA 0.549 5.207 4.640 0.030 0.000 0.230 220 D C 0.042 176.308 176.300 -0.057 0.000 1.118 220 D CA -0.110 53.845 54.000 -0.075 0.000 0.844 220 D CB 1.336 42.105 40.800 -0.052 0.000 1.059 220 D HN 0.349 nan 8.370 nan 0.000 0.493 221 K N 1.916 122.272 120.400 -0.073 0.000 2.313 221 K HA 0.665 5.003 4.320 0.030 0.000 0.235 221 K C 0.318 176.919 176.600 0.002 0.000 1.035 221 K CA -0.680 55.587 56.287 -0.033 0.000 0.868 221 K CB 2.181 34.659 32.500 -0.036 0.000 1.232 221 K HN 0.433 nan 8.250 nan 0.000 0.459 222 K N -0.847 119.578 120.400 0.040 0.000 2.412 222 K HA 0.563 4.901 4.320 0.030 0.000 0.267 222 K C -1.073 175.577 176.600 0.083 0.000 0.923 222 K CA -0.813 55.523 56.287 0.081 0.000 0.747 222 K CB 0.785 33.330 32.500 0.075 0.000 1.450 222 K HN 0.280 nan 8.250 nan 0.000 0.346 226 V N 0.000 119.944 119.914 0.050 0.000 2.409 226 V HA 0.000 4.138 4.120 0.030 0.000 0.244 226 V CA 0.000 62.324 62.300 0.039 0.000 1.235 226 V CB 0.000 31.842 31.823 0.032 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556