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 2iks_1_A DATA FIRST_RESID 59 DATA SEQUENCE GRTRSIGLVI PDLENTSYTR IANYLERQAR QRGYQLLIAC SEDQPDNEXR DATA SEQUENCE CIEHLLQRQV DAIIVSTSLP PEHPFYQRWA NDPFPIVALD RALDREHFTS DATA SEQUENCE VVGADQDDAE XLAEELRKFP AETVLYLGAL PELSVSFLRE QGFRTAWKDD DATA SEQUENCE PREVHFLYAN SYEREAAAQL FEKWLETHPX PQALFTTSFA LLQGVXDVTL DATA SEQUENCE RRDGKLPSDL AIATFGDNEL LDFLQCPVLA VAQRHRDVAE RVLEIVLASL DATA SEQUENCE DEPRKPKPGL TRIKRNLYRR GVLSRS 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 59 G C 0.000 174.935 174.900 0.059 0.000 0.946 59 G CA 0.000 45.128 45.100 0.046 0.000 0.502 60 R N 1.638 122.169 120.500 0.052 0.000 2.229 60 R HA 0.468 4.810 4.340 0.002 0.000 0.328 60 R C 1.770 178.095 176.300 0.042 0.000 1.009 60 R CA 0.463 56.602 56.100 0.066 0.000 0.864 60 R CB 0.827 31.164 30.300 0.061 0.000 1.085 60 R HN 0.139 nan 8.270 nan 0.000 0.453 61 T N 0.956 115.549 114.554 0.065 0.000 3.118 61 T HA -0.001 4.351 4.350 0.002 0.000 0.260 61 T C 0.405 175.110 174.700 0.007 0.000 1.139 61 T CA -0.195 61.930 62.100 0.042 0.000 1.085 61 T CB 0.071 68.980 68.868 0.067 0.000 0.934 61 T HN 0.613 nan 8.240 nan 0.000 0.518 62 R N 1.078 121.572 120.500 -0.010 0.000 3.333 62 R HA -0.127 4.215 4.340 0.002 0.000 0.256 62 R C -0.241 176.087 176.300 0.046 0.000 1.010 62 R CA 1.025 56.998 56.100 -0.212 0.000 0.680 62 R CB -3.107 26.942 30.300 -0.419 0.000 1.102 62 R HN 0.874 nan 8.270 nan 0.000 0.440 63 S N -1.123 114.717 115.700 0.235 0.000 2.549 63 S HA 0.869 5.340 4.470 0.002 0.000 0.280 63 S C -0.085 174.641 174.600 0.210 0.000 1.109 63 S CA -1.044 57.284 58.200 0.212 0.000 0.905 63 S CB 2.911 66.183 63.200 0.120 0.000 1.081 63 S HN 0.214 nan 8.310 nan 0.000 0.477 64 I N 1.638 122.295 120.570 0.145 0.000 2.499 64 I HA 0.528 4.700 4.170 0.002 0.000 0.288 64 I C 0.618 176.769 176.117 0.057 0.000 1.048 64 I CA -0.761 60.576 61.300 0.062 0.000 1.062 64 I CB 2.116 40.105 38.000 -0.018 0.000 1.238 64 I HN 0.944 nan 8.210 nan 0.000 0.426 65 G N 5.450 114.286 108.800 0.060 0.000 2.432 65 G HA2 0.506 4.468 3.960 0.002 0.000 0.257 65 G HA3 0.506 4.468 3.960 0.002 0.000 0.257 65 G C -1.146 173.772 174.900 0.030 0.000 1.238 65 G CA -0.207 44.928 45.100 0.058 0.000 0.838 65 G HN 0.434 nan 8.290 nan 0.000 0.547 66 L N 3.051 124.289 121.223 0.026 0.000 2.372 66 L HA 0.555 4.897 4.340 0.002 0.000 0.273 66 L C -0.740 176.132 176.870 0.004 0.000 0.989 66 L CA -0.638 54.210 54.840 0.013 0.000 0.841 66 L CB 2.133 44.202 42.059 0.016 0.000 1.225 66 L HN 0.262 nan 8.230 nan 0.000 0.414 67 V N 6.972 126.883 119.914 -0.005 0.000 2.328 67 V HA 0.538 4.660 4.120 0.002 0.000 0.278 67 V C 0.170 176.218 176.094 -0.076 0.000 1.021 67 V CA -0.285 62.001 62.300 -0.023 0.000 0.838 67 V CB 0.866 32.694 31.823 0.007 0.000 0.999 67 V HN 0.731 nan 8.190 nan 0.000 0.447 68 I N 2.467 122.959 120.570 -0.130 0.000 3.074 68 I HA 0.611 4.782 4.170 0.002 0.000 0.310 68 I C -2.343 173.587 176.117 -0.311 0.000 1.153 68 I CA -2.567 58.555 61.300 -0.297 0.000 0.993 68 I CB 2.221 40.033 38.000 -0.314 0.000 1.237 68 I HN 0.177 nan 8.210 nan 0.000 0.443 69 P HA -0.069 nan 4.420 nan 0.000 0.215 69 P C -0.890 176.303 177.300 -0.178 0.000 1.157 69 P CA 1.485 64.420 63.100 -0.276 0.000 0.868 69 P CB -0.152 31.374 31.700 -0.290 0.000 0.788 70 D N -4.098 116.190 120.400 -0.187 0.000 2.713 70 D HA 0.213 4.854 4.640 0.002 0.000 0.306 70 D C -0.816 175.458 176.300 -0.044 0.000 1.299 70 D CA -0.710 53.241 54.000 -0.081 0.000 0.823 70 D CB -0.016 40.761 40.800 -0.038 0.000 1.353 70 D HN -0.224 nan 8.370 nan 0.000 0.447 71 L N 0.258 121.471 121.223 -0.016 0.000 3.108 71 L HA 0.400 4.741 4.340 0.002 0.000 0.251 71 L C 0.546 177.418 176.870 0.003 0.000 1.315 71 L CA -0.051 54.789 54.840 -0.000 0.000 1.048 71 L CB -0.031 42.019 42.059 -0.015 0.000 1.432 71 L HN 0.424 nan 8.230 nan 0.000 0.543 72 E N -0.492 119.720 120.200 0.020 0.000 2.192 72 E HA 0.038 4.390 4.350 0.002 0.000 0.196 72 E C 0.793 177.413 176.600 0.034 0.000 0.922 72 E CA -0.180 56.233 56.400 0.021 0.000 0.924 72 E CB 0.351 30.067 29.700 0.027 0.000 0.911 72 E HN 0.231 nan 8.360 nan 0.000 0.478 73 N N 1.616 120.363 118.700 0.079 0.000 2.411 73 N HA -0.056 4.686 4.740 0.002 0.000 0.265 73 N C 0.437 175.966 175.510 0.032 0.000 1.266 73 N CA 0.502 53.610 53.050 0.096 0.000 0.889 73 N CB 1.050 39.673 38.487 0.225 0.000 1.069 73 N HN -0.011 nan 8.380 nan 0.000 0.476 74 T N 2.119 116.643 114.554 -0.050 0.000 2.685 74 T HA -0.200 4.151 4.350 0.002 0.000 0.268 74 T C 1.853 176.441 174.700 -0.187 0.000 1.034 74 T CA 1.946 63.967 62.100 -0.132 0.000 1.149 74 T CB -0.244 68.509 68.868 -0.191 0.000 0.860 74 T HN 0.635 nan 8.240 nan 0.000 0.449 75 S N -0.394 115.214 115.700 -0.153 0.000 2.370 75 S HA -0.125 4.346 4.470 0.002 0.000 0.226 75 S C 1.832 176.276 174.600 -0.259 0.000 1.033 75 S CA 1.155 59.246 58.200 -0.181 0.000 1.011 75 S CB -0.448 62.641 63.200 -0.186 0.000 0.852 75 S HN 0.565 nan 8.310 nan 0.000 0.457 76 Y N 1.937 122.214 120.300 -0.038 0.000 2.263 76 Y HA -0.042 4.509 4.550 0.002 0.000 0.292 76 Y C 3.094 178.948 175.900 -0.077 0.000 1.130 76 Y CA 1.458 59.537 58.100 -0.035 0.000 1.179 76 Y CB -1.254 37.195 38.460 -0.019 0.000 0.998 76 Y HN 0.514 nan 8.280 nan 0.000 0.532 77 T N -1.715 112.851 114.554 0.021 0.000 2.746 77 T HA -0.146 4.205 4.350 0.002 0.000 0.267 77 T C 2.019 176.619 174.700 -0.167 0.000 1.039 77 T CA 0.984 63.045 62.100 -0.065 0.000 1.142 77 T CB -0.141 68.678 68.868 -0.082 0.000 0.866 77 T HN 0.100 nan 8.240 nan 0.000 0.444 78 R N 1.022 121.362 120.500 -0.267 0.000 2.075 78 R HA 0.178 4.519 4.340 0.002 0.000 0.232 78 R C 2.563 178.737 176.300 -0.210 0.000 1.126 78 R CA 1.139 57.007 56.100 -0.388 0.000 0.963 78 R CB -0.835 29.051 30.300 -0.689 0.000 0.858 78 R HN 0.514 nan 8.270 nan 0.000 0.435 79 I N 0.604 121.139 120.570 -0.059 0.000 2.252 79 I HA -0.198 3.973 4.170 0.002 0.000 0.245 79 I C 2.587 178.746 176.117 0.071 0.000 1.102 79 I CA 1.140 62.511 61.300 0.118 0.000 1.385 79 I CB -0.517 37.572 38.000 0.149 0.000 1.064 79 I HN 0.060 nan 8.210 nan 0.000 0.414 80 A N 1.245 124.080 122.820 0.025 0.000 1.883 80 A HA -0.304 4.017 4.320 0.002 0.000 0.217 80 A C 2.072 179.620 177.584 -0.061 0.000 1.186 80 A CA 2.514 54.552 52.037 0.002 0.000 0.624 80 A CB -0.998 18.002 19.000 0.000 0.000 0.822 80 A HN 0.497 nan 8.150 nan 0.000 0.444 81 N N -1.251 117.342 118.700 -0.178 0.000 2.036 81 N HA -0.221 4.520 4.740 0.002 0.000 0.195 81 N C 1.530 176.884 175.510 -0.260 0.000 1.037 81 N CA 2.370 55.239 53.050 -0.302 0.000 0.855 81 N CB -0.474 37.683 38.487 -0.549 0.000 1.033 81 N HN 0.512 nan 8.380 nan 0.000 0.423 82 Y N 0.400 120.699 120.300 -0.001 0.000 2.200 82 Y HA 0.054 4.605 4.550 0.002 0.000 0.290 82 Y C 2.203 178.112 175.900 0.015 0.000 1.137 82 Y CA 0.589 58.696 58.100 0.011 0.000 1.163 82 Y CB -0.620 37.854 38.460 0.023 0.000 0.988 82 Y HN 0.081 nan 8.280 nan 0.000 0.518 83 L N -0.190 121.118 121.223 0.143 0.000 2.046 83 L HA -0.205 4.136 4.340 0.002 0.000 0.208 83 L C 2.663 179.570 176.870 0.062 0.000 1.077 83 L CA 1.655 56.547 54.840 0.087 0.000 0.747 83 L CB -0.435 41.663 42.059 0.064 0.000 0.896 83 L HN 0.217 nan 8.230 nan 0.000 0.432 84 E N 0.677 120.900 120.200 0.040 0.000 2.051 84 E HA -0.256 4.096 4.350 0.002 0.000 0.192 84 E C 2.276 178.902 176.600 0.045 0.000 0.991 84 E CA 1.331 57.750 56.400 0.031 0.000 0.799 84 E CB -0.015 29.686 29.700 0.002 0.000 0.748 84 E HN 0.333 nan 8.360 nan 0.000 0.449 85 R N 0.039 120.569 120.500 0.050 0.000 2.083 85 R HA -0.164 4.178 4.340 0.002 0.000 0.237 85 R C 2.607 178.952 176.300 0.074 0.000 1.137 85 R CA 2.108 58.247 56.100 0.065 0.000 0.951 85 R CB -0.044 30.315 30.300 0.098 0.000 0.851 85 R HN 0.259 nan 8.270 nan 0.000 0.434 86 Q N -0.772 119.080 119.800 0.086 0.000 2.123 86 Q HA -0.048 4.293 4.340 0.002 0.000 0.199 86 Q C 2.121 178.164 176.000 0.071 0.000 0.966 86 Q CA 1.261 57.108 55.803 0.072 0.000 0.845 86 Q CB -0.035 28.742 28.738 0.066 0.000 0.907 86 Q HN 0.384 nan 8.270 nan 0.000 0.439 87 A N 1.582 124.446 122.820 0.072 0.000 1.883 87 A HA -0.256 4.065 4.320 0.002 0.000 0.217 87 A C 2.057 179.730 177.584 0.148 0.000 1.186 87 A CA 1.781 53.882 52.037 0.107 0.000 0.624 87 A CB -0.555 18.501 19.000 0.095 0.000 0.822 87 A HN 0.255 nan 8.150 nan 0.000 0.444 88 R N -0.453 120.106 120.500 0.099 0.000 2.096 88 R HA -0.164 4.177 4.340 0.002 0.000 0.235 88 R C 2.229 178.571 176.300 0.071 0.000 1.127 88 R CA 1.769 57.915 56.100 0.077 0.000 0.968 88 R CB -0.317 30.013 30.300 0.050 0.000 0.861 88 R HN 0.672 nan 8.270 nan 0.000 0.440 89 Q N -0.373 119.470 119.800 0.071 0.000 2.226 89 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 89 Q C 1.262 177.307 176.000 0.076 0.000 0.975 89 Q CA 1.153 56.993 55.803 0.061 0.000 0.866 89 Q CB 0.226 28.996 28.738 0.054 0.000 0.915 89 Q HN 0.257 nan 8.270 nan 0.000 0.440 90 R N -0.758 119.816 120.500 0.123 0.000 2.334 90 R HA 0.185 4.526 4.340 0.002 0.000 0.220 90 R C 0.765 177.179 176.300 0.190 0.000 0.917 90 R CA 0.698 56.904 56.100 0.177 0.000 1.073 90 R CB 0.277 30.712 30.300 0.225 0.000 1.056 90 R HN 0.285 nan 8.270 nan 0.000 0.506 91 G N 1.133 109.988 108.800 0.092 0.000 2.171 91 G HA2 -0.291 3.670 3.960 0.002 0.000 0.238 91 G HA3 -0.291 3.670 3.960 0.002 0.000 0.238 91 G C -0.680 174.064 174.900 -0.260 0.000 1.039 91 G CA -0.098 44.961 45.100 -0.068 0.000 0.759 91 G HN 0.331 nan 8.290 nan 0.000 0.501 92 Y N -1.007 119.298 120.300 0.010 0.000 2.446 92 Y HA 0.656 5.207 4.550 0.002 0.000 0.345 92 Y C 0.288 176.195 175.900 0.011 0.000 0.984 92 Y CA -1.141 56.965 58.100 0.010 0.000 1.058 92 Y CB 2.049 40.514 38.460 0.007 0.000 1.220 92 Y HN 0.169 nan 8.280 nan 0.000 0.455 93 Q N 2.578 122.461 119.800 0.138 0.000 2.303 93 Q HA 0.434 4.776 4.340 0.002 0.000 0.257 93 Q C -1.782 174.282 176.000 0.107 0.000 0.941 93 Q CA -0.626 55.232 55.803 0.091 0.000 0.931 93 Q CB 1.124 29.893 28.738 0.051 0.000 1.215 93 Q HN 0.684 nan 8.270 nan 0.000 0.437 94 L N 4.715 125.987 121.223 0.080 0.000 2.331 94 L HA 0.366 4.707 4.340 0.002 0.000 0.278 94 L C -1.277 175.621 176.870 0.048 0.000 1.106 94 L CA -0.075 54.802 54.840 0.062 0.000 0.824 94 L CB 0.710 42.797 42.059 0.046 0.000 1.142 94 L HN 0.712 nan 8.230 nan 0.000 0.443 95 L N 6.718 127.970 121.223 0.049 0.000 2.277 95 L HA 0.446 4.788 4.340 0.002 0.000 0.284 95 L C -0.260 176.629 176.870 0.032 0.000 1.028 95 L CA 0.211 55.075 54.840 0.040 0.000 0.835 95 L CB 0.850 42.940 42.059 0.051 0.000 1.215 95 L HN 0.440 nan 8.230 nan 0.000 0.425 96 I N 3.011 123.592 120.570 0.019 0.000 2.395 96 I HA 0.592 4.763 4.170 0.002 0.000 0.289 96 I C 0.357 176.479 176.117 0.008 0.000 1.023 96 I CA -0.284 61.022 61.300 0.010 0.000 1.350 96 I CB 1.294 39.295 38.000 0.001 0.000 1.409 96 I HN 0.657 nan 8.210 nan 0.000 0.507 97 A N 5.958 128.782 122.820 0.007 0.000 2.353 97 A HA 0.567 4.888 4.320 0.002 0.000 0.299 97 A C -0.924 176.652 177.584 -0.013 0.000 1.089 97 A CA -0.417 51.626 52.037 0.009 0.000 0.736 97 A CB 0.944 19.966 19.000 0.038 0.000 1.195 97 A HN 0.770 nan 8.150 nan 0.000 0.447 98 C N 2.258 121.544 119.300 -0.022 0.000 2.347 98 C HA 0.465 4.926 4.460 0.002 0.000 0.353 98 C C 1.964 176.929 174.990 -0.043 0.000 1.273 98 C CA 0.244 59.234 59.018 -0.048 0.000 1.861 98 C CB 0.487 28.198 27.740 -0.048 0.000 2.420 98 C HN 0.994 nan 8.230 nan 0.000 0.542 99 S N 0.838 116.498 115.700 -0.066 0.000 2.528 99 S HA 0.017 4.488 4.470 0.002 0.000 0.219 99 S C 0.571 175.137 174.600 -0.057 0.000 0.985 99 S CA 0.366 58.530 58.200 -0.059 0.000 0.914 99 S CB -0.485 62.671 63.200 -0.074 0.000 0.776 99 S HN 0.873 nan 8.310 nan 0.000 0.526 100 E N 0.642 120.805 120.200 -0.062 0.000 2.971 100 E HA -0.247 4.104 4.350 0.002 0.000 0.278 100 E C -0.022 176.550 176.600 -0.046 0.000 1.009 100 E CA 0.540 56.912 56.400 -0.047 0.000 0.862 100 E CB -2.169 27.514 29.700 -0.029 0.000 1.436 100 E HN 0.580 nan 8.360 nan 0.000 0.434 101 D N -0.430 119.929 120.400 -0.068 0.000 2.911 101 D HA -0.173 4.468 4.640 0.002 0.000 0.227 101 D C -0.850 175.427 176.300 -0.040 0.000 1.164 101 D CA 1.414 55.380 54.000 -0.056 0.000 0.782 101 D CB -0.192 40.589 40.800 -0.031 0.000 1.094 101 D HN 0.288 nan 8.370 nan 0.000 0.425 102 Q N -0.965 118.805 119.800 -0.049 0.000 2.333 102 Q HA 0.342 4.683 4.340 0.002 0.000 0.265 102 Q C -1.696 174.256 176.000 -0.080 0.000 0.989 102 Q CA -1.799 53.974 55.803 -0.049 0.000 0.842 102 Q CB 1.638 30.353 28.738 -0.039 0.000 1.262 102 Q HN 0.063 nan 8.270 nan 0.000 0.451 103 P HA -0.198 nan 4.420 nan 0.000 0.216 103 P C 0.535 177.714 177.300 -0.201 0.000 1.153 103 P CA 1.366 64.370 63.100 -0.159 0.000 0.858 103 P CB 0.485 32.096 31.700 -0.149 0.000 0.789 104 D N -1.151 119.164 120.400 -0.141 0.000 2.097 104 D HA -0.132 4.509 4.640 0.002 0.000 0.195 104 D C 1.684 177.902 176.300 -0.135 0.000 0.989 104 D CA 1.052 54.968 54.000 -0.140 0.000 0.827 104 D CB -0.901 39.850 40.800 -0.082 0.000 0.966 104 D HN 0.334 nan 8.370 nan 0.000 0.456 105 N N 0.852 119.495 118.700 -0.095 0.000 2.069 105 N HA -0.131 4.610 4.740 0.002 0.000 0.191 105 N C 1.226 176.681 175.510 -0.093 0.000 1.031 105 N CA 0.425 53.433 53.050 -0.069 0.000 0.852 105 N CB 0.031 38.490 38.487 -0.046 0.000 1.018 105 N HN 0.319 nan 8.380 nan 0.000 0.423 109 C N 1.823 121.108 119.300 -0.024 0.000 2.413 109 C HA -0.034 4.428 4.460 0.002 0.000 0.276 109 C C 2.463 177.497 174.990 0.073 0.000 1.236 109 C CA 0.735 59.798 59.018 0.075 0.000 1.735 109 C CB -0.827 26.944 27.740 0.052 0.000 2.031 109 C HN 0.469 nan 8.230 nan 0.000 0.474 110 I N 1.255 121.866 120.570 0.069 0.000 2.118 110 I HA -0.210 3.961 4.170 0.002 0.000 0.241 110 I C 2.465 178.642 176.117 0.101 0.000 1.070 110 I CA 1.845 63.225 61.300 0.133 0.000 1.327 110 I CB -1.627 36.560 38.000 0.312 0.000 1.034 110 I HN 0.489 nan 8.210 nan 0.000 0.405 111 E N -0.428 119.815 120.200 0.071 0.000 2.085 111 E HA -0.237 4.115 4.350 0.002 0.000 0.194 111 E C 2.224 178.820 176.600 -0.008 0.000 0.994 111 E CA 1.126 57.534 56.400 0.014 0.000 0.801 111 E CB -0.141 29.521 29.700 -0.063 0.000 0.743 111 E HN 0.516 nan 8.360 nan 0.000 0.453 112 H N 0.263 119.365 119.070 0.054 0.000 2.353 112 H HA -0.097 4.461 4.556 0.002 0.000 0.300 112 H C 2.259 177.607 175.328 0.035 0.000 1.090 112 H CA 1.035 57.105 56.048 0.036 0.000 1.327 112 H CB -0.295 29.483 29.762 0.026 0.000 1.383 112 H HN 0.170 nan 8.280 nan 0.000 0.508 113 L N 0.065 121.382 121.223 0.156 0.000 2.093 113 L HA -0.148 4.194 4.340 0.002 0.000 0.208 113 L C 2.623 179.538 176.870 0.075 0.000 1.085 113 L CA 0.630 55.535 54.840 0.108 0.000 0.755 113 L CB -0.450 41.669 42.059 0.101 0.000 0.904 113 L HN 0.145 nan 8.230 nan 0.000 0.435 114 L N -0.752 120.490 121.223 0.031 0.000 2.046 114 L HA -0.254 4.088 4.340 0.002 0.000 0.208 114 L C 2.645 179.521 176.870 0.010 0.000 1.077 114 L CA 1.334 56.150 54.840 -0.039 0.000 0.747 114 L CB -0.525 41.490 42.059 -0.073 0.000 0.896 114 L HN 0.317 nan 8.230 nan 0.000 0.432 115 Q N -0.263 119.567 119.800 0.049 0.000 2.170 115 Q HA -0.163 4.179 4.340 0.002 0.000 0.203 115 Q C 2.063 178.099 176.000 0.060 0.000 0.976 115 Q CA 1.225 57.065 55.803 0.061 0.000 0.858 115 Q CB 0.011 28.807 28.738 0.098 0.000 0.907 115 Q HN 0.404 nan 8.270 nan 0.000 0.433 116 R N 0.277 120.819 120.500 0.069 0.000 2.313 116 R HA 0.011 4.353 4.340 0.002 0.000 0.199 116 R C -0.059 176.281 176.300 0.067 0.000 0.958 116 R CA 0.189 56.326 56.100 0.062 0.000 1.047 116 R CB 0.202 30.541 30.300 0.065 0.000 0.955 116 R HN 0.291 nan 8.270 nan 0.000 0.481 117 Q N 0.147 119.987 119.800 0.067 0.000 2.478 117 Q HA -0.124 4.217 4.340 0.002 0.000 0.286 117 Q C -0.048 176.031 176.000 0.131 0.000 1.299 117 Q CA 0.593 56.446 55.803 0.083 0.000 0.826 117 Q CB -1.862 26.917 28.738 0.070 0.000 1.199 117 Q HN 0.313 nan 8.270 nan 0.000 0.451 118 V N -2.731 117.277 119.914 0.157 0.000 2.999 118 V HA 0.004 4.125 4.120 0.002 0.000 0.307 118 V C 1.187 177.468 176.094 0.311 0.000 1.084 118 V CA 0.463 62.884 62.300 0.202 0.000 1.155 118 V CB 0.977 32.914 31.823 0.191 0.000 0.975 118 V HN 0.163 nan 8.190 nan 0.000 0.490 119 D N 2.162 122.697 120.400 0.226 0.000 2.289 119 D HA 0.367 5.008 4.640 0.002 0.000 0.207 119 D C 0.649 176.867 176.300 -0.137 0.000 0.966 119 D CA 1.658 55.761 54.000 0.172 0.000 0.868 119 D CB 0.756 41.645 40.800 0.148 0.000 0.943 119 D HN 1.029 nan 8.370 nan 0.000 0.514 120 A N -0.202 122.502 122.820 -0.194 0.000 2.601 120 A HA 0.643 4.964 4.320 0.002 0.000 0.291 120 A C -1.645 175.834 177.584 -0.174 0.000 1.075 120 A CA -0.635 51.059 52.037 -0.572 0.000 0.671 120 A CB 1.042 19.786 19.000 -0.426 0.000 1.277 120 A HN -0.005 nan 8.150 nan 0.000 0.417 121 I N 0.898 121.360 120.570 -0.181 0.000 2.533 121 I HA 0.424 4.596 4.170 0.002 0.000 0.290 121 I C -1.032 175.042 176.117 -0.071 0.000 1.056 121 I CA -0.422 60.863 61.300 -0.025 0.000 1.057 121 I CB 1.967 40.009 38.000 0.071 0.000 1.240 121 I HN 0.512 nan 8.210 nan 0.000 0.423 122 I N 6.508 127.049 120.570 -0.048 0.000 2.359 122 I HA 0.469 4.640 4.170 0.002 0.000 0.294 122 I C -0.545 175.547 176.117 -0.041 0.000 0.987 122 I CA -0.728 60.543 61.300 -0.048 0.000 1.225 122 I CB 1.905 39.889 38.000 -0.028 0.000 1.366 122 I HN 0.230 nan 8.210 nan 0.000 0.466 123 V N 5.381 125.250 119.914 -0.075 0.000 2.760 123 V HA 0.421 4.542 4.120 0.002 0.000 0.309 123 V C -0.542 175.503 176.094 -0.081 0.000 1.077 123 V CA -0.251 61.998 62.300 -0.085 0.000 0.910 123 V CB 2.341 34.084 31.823 -0.132 0.000 1.008 123 V HN 0.731 nan 8.190 nan 0.000 0.424 124 S N 4.748 120.419 115.700 -0.048 0.000 2.464 124 S HA 0.362 4.834 4.470 0.002 0.000 0.313 124 S C 0.005 174.569 174.600 -0.060 0.000 1.078 124 S CA -0.026 58.162 58.200 -0.020 0.000 1.096 124 S CB 0.225 63.466 63.200 0.067 0.000 1.032 124 S HN 1.040 nan 8.310 nan 0.000 0.498 125 T N 2.890 117.399 114.554 -0.076 0.000 2.907 125 T HA 0.229 4.580 4.350 0.002 0.000 0.298 125 T C 1.402 176.092 174.700 -0.018 0.000 1.017 125 T CA -0.027 62.043 62.100 -0.050 0.000 1.118 125 T CB 0.613 69.429 68.868 -0.086 0.000 0.948 125 T HN 0.744 nan 8.240 nan 0.000 0.531 126 S N 4.147 119.837 115.700 -0.016 0.000 2.575 126 S HA 0.271 4.742 4.470 0.002 0.000 0.215 126 S C 0.592 175.191 174.600 -0.002 0.000 0.966 126 S CA -0.360 57.834 58.200 -0.011 0.000 0.911 126 S CB -0.321 62.861 63.200 -0.030 0.000 0.780 126 S HN 0.580 nan 8.310 nan 0.000 0.514 127 L N 1.368 122.593 121.223 0.002 0.000 2.416 127 L HA 0.527 4.868 4.340 0.002 0.000 0.262 127 L C -2.423 174.502 176.870 0.092 0.000 1.093 127 L CA -2.839 52.003 54.840 0.003 0.000 0.801 127 L CB 0.208 42.197 42.059 -0.117 0.000 1.191 127 L HN -0.063 nan 8.230 nan 0.000 0.459 128 P HA 0.044 nan 4.420 nan 0.000 0.267 128 P C -2.079 175.328 177.300 0.178 0.000 1.200 128 P CA -0.966 62.228 63.100 0.157 0.000 0.772 128 P CB -0.033 31.773 31.700 0.177 0.000 0.855 129 P HA -0.182 nan 4.420 nan 0.000 0.219 129 P C 0.909 178.321 177.300 0.186 0.000 1.146 129 P CA 1.544 64.716 63.100 0.121 0.000 0.808 129 P CB -0.046 31.713 31.700 0.099 0.000 0.779 130 E N -0.884 119.436 120.200 0.200 0.000 2.444 130 E HA -0.079 4.272 4.350 0.002 0.000 0.191 130 E C 0.455 177.198 176.600 0.239 0.000 1.041 130 E CA -0.337 56.194 56.400 0.218 0.000 0.883 130 E CB -1.261 28.533 29.700 0.157 0.000 1.024 130 E HN 0.336 nan 8.360 nan 0.000 0.470 131 H N 2.538 121.723 119.070 0.192 0.000 3.064 131 H HA 0.014 4.572 4.556 0.002 0.000 0.329 131 H C -1.581 173.870 175.328 0.205 0.000 1.020 131 H CA -0.728 55.433 56.048 0.188 0.000 1.402 131 H CB 1.313 31.203 29.762 0.214 0.000 1.379 131 H HN -0.093 nan 8.280 nan 0.000 0.594 132 P HA -0.180 nan 4.420 nan 0.000 0.219 132 P C 1.426 178.835 177.300 0.183 0.000 1.146 132 P CA 0.952 64.074 63.100 0.037 0.000 0.808 132 P CB -0.175 31.464 31.700 -0.101 0.000 0.779 133 F N -0.634 119.488 119.950 0.288 0.000 2.095 133 F HA -0.252 4.276 4.527 0.002 0.000 0.298 133 F C 1.862 177.653 175.800 -0.016 0.000 1.104 133 F CA 1.694 59.728 58.000 0.058 0.000 1.232 133 F CB -0.816 38.136 39.000 -0.081 0.000 0.987 133 F HN -0.113 nan 8.300 nan 0.000 0.475 134 Y N 0.222 120.757 120.300 0.391 0.000 2.516 134 Y HA -0.093 4.459 4.550 0.002 0.000 0.291 134 Y C 2.357 178.498 175.900 0.402 0.000 1.131 134 Y CA 0.739 59.069 58.100 0.382 0.000 1.281 134 Y CB -0.828 37.718 38.460 0.142 0.000 1.013 134 Y HN 0.132 nan 8.280 nan 0.000 0.554 135 Q N 0.342 120.346 119.800 0.340 0.000 2.364 135 Q HA -0.213 4.129 4.340 0.002 0.000 0.209 135 Q C 2.206 178.201 176.000 -0.009 0.000 0.977 135 Q CA 0.899 56.825 55.803 0.205 0.000 0.885 135 Q CB -0.363 28.435 28.738 0.100 0.000 0.941 135 Q HN 0.540 nan 8.270 nan 0.000 0.464 136 R N -0.189 120.170 120.500 -0.235 0.000 2.139 136 R HA -0.150 4.192 4.340 0.002 0.000 0.243 136 R C 1.046 177.001 176.300 -0.575 0.000 1.145 136 R CA 1.209 56.941 56.100 -0.614 0.000 0.976 136 R CB 0.044 29.582 30.300 -1.269 0.000 0.866 136 R HN 0.323 nan 8.270 nan 0.000 0.449 137 W N -0.395 120.983 121.300 0.131 0.000 3.239 137 W HA 0.296 4.957 4.660 0.002 0.000 0.348 137 W C 1.562 178.125 176.519 0.074 0.000 1.183 137 W CA -0.038 57.424 57.345 0.194 0.000 1.819 137 W CB 0.110 29.801 29.460 0.385 0.000 1.091 137 W HN 0.245 nan 8.180 nan 0.000 0.629 138 A N 1.292 124.159 122.820 0.078 0.000 1.940 138 A HA -0.189 4.133 4.320 0.002 0.000 0.219 138 A C 1.267 178.693 177.584 -0.265 0.000 1.176 138 A CA 1.524 53.373 52.037 -0.313 0.000 0.631 138 A CB -0.380 18.299 19.000 -0.534 0.000 0.814 138 A HN 0.102 nan 8.150 nan 0.000 0.446 139 N N 0.223 118.847 118.700 -0.128 0.000 2.642 139 N HA 0.237 4.979 4.740 0.002 0.000 0.308 139 N C -1.683 173.831 175.510 0.007 0.000 1.914 139 N CA -0.109 52.909 53.050 -0.054 0.000 0.893 139 N CB 0.613 39.066 38.487 -0.056 0.000 1.322 139 N HN 0.524 nan 8.380 nan 0.000 0.490 140 D N -0.547 119.894 120.400 0.069 0.000 2.457 140 D HA 0.401 5.042 4.640 0.002 0.000 0.240 140 D C -1.401 175.000 176.300 0.168 0.000 1.041 140 D CA -1.858 52.230 54.000 0.147 0.000 0.861 140 D CB 2.436 43.404 40.800 0.280 0.000 1.394 140 D HN -0.070 nan 8.370 nan 0.000 0.473 141 P HA -0.040 nan 4.420 nan 0.000 0.221 141 P C 0.329 177.731 177.300 0.171 0.000 1.150 141 P CA 0.219 63.402 63.100 0.139 0.000 0.800 141 P CB 0.011 31.785 31.700 0.123 0.000 0.787 142 F N 3.326 123.361 119.950 0.141 0.000 2.557 142 F HA 0.201 4.730 4.527 0.002 0.000 0.384 142 F C -2.083 173.756 175.800 0.066 0.000 1.057 142 F CA -2.472 55.592 58.000 0.106 0.000 1.169 142 F CB -0.010 39.074 39.000 0.139 0.000 1.070 142 F HN -0.124 nan 8.300 nan 0.000 0.554 143 P HA 0.192 nan 4.420 nan 0.000 0.282 143 P C -0.827 176.246 177.300 -0.378 0.000 1.274 143 P CA -0.036 62.852 63.100 -0.355 0.000 0.770 143 P CB 0.618 32.117 31.700 -0.335 0.000 0.867 144 I N 4.432 124.989 120.570 -0.022 0.000 2.362 144 I HA 0.297 4.468 4.170 0.002 0.000 0.289 144 I C -0.185 175.970 176.117 0.063 0.000 0.994 144 I CA -0.787 60.519 61.300 0.010 0.000 1.158 144 I CB 1.768 39.831 38.000 0.105 0.000 1.315 144 I HN 0.028 nan 8.210 nan 0.000 0.451 145 V N 5.435 125.325 119.914 -0.040 0.000 2.495 145 V HA 0.627 4.748 4.120 0.002 0.000 0.298 145 V C 0.454 176.510 176.094 -0.064 0.000 1.031 145 V CA -0.703 61.587 62.300 -0.017 0.000 0.871 145 V CB 1.821 33.623 31.823 -0.035 0.000 0.988 145 V HN 0.856 nan 8.190 nan 0.000 0.432 146 A N 4.986 127.773 122.820 -0.054 0.000 2.309 146 A HA 0.829 5.150 4.320 0.002 0.000 0.298 146 A C -0.857 176.710 177.584 -0.028 0.000 1.165 146 A CA -0.346 51.637 52.037 -0.090 0.000 0.821 146 A CB 0.867 19.799 19.000 -0.113 0.000 1.102 146 A HN 0.891 nan 8.150 nan 0.000 0.500 147 L N 2.073 123.289 121.223 -0.012 0.000 2.356 147 L HA 0.627 4.968 4.340 0.002 0.000 0.277 147 L C 0.414 177.324 176.870 0.066 0.000 0.996 147 L CA 0.364 55.226 54.840 0.036 0.000 0.822 147 L CB 1.391 43.491 42.059 0.068 0.000 1.256 147 L HN 0.980 nan 8.230 nan 0.000 0.413 148 D N 2.017 122.449 120.400 0.053 0.000 3.429 148 D HA -0.246 4.396 4.640 0.002 0.000 0.200 148 D C 0.040 176.366 176.300 0.044 0.000 1.351 148 D CA 2.042 56.073 54.000 0.052 0.000 2.227 148 D CB -0.380 40.478 40.800 0.097 0.000 1.277 148 D HN 0.705 nan 8.370 nan 0.000 0.455 149 R N 0.547 121.075 120.500 0.047 0.000 2.338 149 R HA 0.783 5.124 4.340 0.002 0.000 0.317 149 R C -0.143 176.156 176.300 -0.001 0.000 0.968 149 R CA -0.061 56.054 56.100 0.025 0.000 0.849 149 R CB 1.760 32.076 30.300 0.027 0.000 1.128 149 R HN 0.249 nan 8.270 nan 0.000 0.448 150 A N 4.133 126.960 122.820 0.011 0.000 2.386 150 A HA 0.339 4.660 4.320 0.002 0.000 0.248 150 A C -0.157 177.415 177.584 -0.021 0.000 1.082 150 A CA -0.207 51.836 52.037 0.010 0.000 0.789 150 A CB 0.394 19.419 19.000 0.042 0.000 1.025 150 A HN 0.627 nan 8.150 nan 0.000 0.490 151 L N 0.537 121.736 121.223 -0.040 0.000 2.332 151 L HA 0.282 4.623 4.340 0.002 0.000 0.269 151 L C 0.195 177.152 176.870 0.145 0.000 1.016 151 L CA -1.029 53.772 54.840 -0.064 0.000 0.809 151 L CB 1.147 42.959 42.059 -0.413 0.000 1.280 151 L HN 0.809 nan 8.230 nan 0.000 0.447 152 D N 1.530 122.085 120.400 0.258 0.000 3.167 152 D HA -0.157 4.484 4.640 0.002 0.000 0.232 152 D C 1.300 177.784 176.300 0.306 0.000 1.231 152 D CA 0.480 54.681 54.000 0.335 0.000 0.845 152 D CB 0.653 41.755 40.800 0.503 0.000 1.157 152 D HN 0.498 nan 8.370 nan 0.000 0.576 153 R N 3.025 123.622 120.500 0.161 0.000 2.285 153 R HA -0.069 4.272 4.340 0.002 0.000 0.213 153 R C 1.201 177.509 176.300 0.013 0.000 1.068 153 R CA 0.752 56.909 56.100 0.096 0.000 1.004 153 R CB -0.145 30.193 30.300 0.062 0.000 0.873 153 R HN 0.452 nan 8.270 nan 0.000 0.467 154 E N 0.179 120.348 120.200 -0.053 0.000 2.208 154 E HA -0.122 4.229 4.350 0.002 0.000 0.193 154 E C 0.872 177.154 176.600 -0.531 0.000 0.988 154 E CA 0.852 57.056 56.400 -0.327 0.000 0.828 154 E CB 0.126 29.509 29.700 -0.528 0.000 0.763 154 E HN 0.621 nan 8.360 nan 0.000 0.478 155 H N -2.464 116.580 119.070 -0.043 0.000 3.643 155 H HA 0.199 4.756 4.556 0.002 0.000 0.256 155 H C -0.138 174.860 175.328 -0.551 0.000 1.107 155 H CA 0.126 55.990 56.048 -0.306 0.000 1.175 155 H CB 0.719 30.227 29.762 -0.425 0.000 1.519 155 H HN -0.054 nan 8.280 nan 0.000 0.565 156 F N 0.807 120.838 119.950 0.135 0.000 2.593 156 F HA 0.414 4.942 4.527 0.002 0.000 0.320 156 F C 0.485 176.307 175.800 0.036 0.000 1.060 156 F CA -0.772 57.278 58.000 0.084 0.000 0.940 156 F CB 1.659 40.703 39.000 0.074 0.000 1.268 156 F HN -0.344 nan 8.300 nan 0.000 0.475 157 T N 1.028 115.707 114.554 0.208 0.000 2.799 157 T HA 0.541 4.893 4.350 0.002 0.000 0.286 157 T C -0.678 174.081 174.700 0.099 0.000 0.973 157 T CA -0.588 61.578 62.100 0.111 0.000 1.035 157 T CB 1.000 69.904 68.868 0.060 0.000 0.932 157 T HN 0.481 nan 8.240 nan 0.000 0.469 158 S N 1.927 117.668 115.700 0.068 0.000 2.532 158 S HA 0.515 4.986 4.470 0.002 0.000 0.299 158 S C -0.483 174.135 174.600 0.029 0.000 1.105 158 S CA -0.758 57.467 58.200 0.040 0.000 1.018 158 S CB 1.555 64.780 63.200 0.041 0.000 1.021 158 S HN 0.482 nan 8.310 nan 0.000 0.483 159 V N 4.201 124.127 119.914 0.020 0.000 2.311 159 V HA 0.592 4.714 4.120 0.002 0.000 0.275 159 V C 0.146 176.251 176.094 0.018 0.000 1.022 159 V CA -0.428 61.881 62.300 0.016 0.000 0.830 159 V CB 0.571 32.400 31.823 0.010 0.000 1.012 159 V HN 0.759 nan 8.190 nan 0.000 0.452 160 V N 2.472 122.398 119.914 0.020 0.000 3.156 160 V HA 1.030 5.151 4.120 0.002 0.000 0.311 160 V C 0.433 176.541 176.094 0.024 0.000 1.208 160 V CA -0.481 61.833 62.300 0.024 0.000 1.063 160 V CB 1.646 33.489 31.823 0.034 0.000 1.098 160 V HN 0.745 nan 8.190 nan 0.000 0.452 161 G N -0.699 108.122 108.800 0.036 0.000 2.562 161 G HA2 0.591 4.553 3.960 0.002 0.000 0.275 161 G HA3 0.591 4.553 3.960 0.002 0.000 0.275 161 G C 0.088 175.029 174.900 0.068 0.000 1.196 161 G CA -0.351 44.779 45.100 0.050 0.000 0.908 161 G HN 1.766 nan 8.290 nan 0.000 0.524 162 A N 0.497 123.360 122.820 0.072 0.000 3.094 162 A HA 0.319 4.640 4.320 0.002 0.000 0.288 162 A C 1.137 178.802 177.584 0.135 0.000 1.519 162 A CA -0.326 51.760 52.037 0.081 0.000 1.227 162 A CB -0.270 18.762 19.000 0.052 0.000 1.175 162 A HN 0.616 nan 8.150 nan 0.000 0.568 163 D N 0.411 120.908 120.400 0.162 0.000 2.116 163 D HA -0.244 4.398 4.640 0.002 0.000 0.193 163 D C 1.758 178.218 176.300 0.267 0.000 0.998 163 D CA 1.874 56.019 54.000 0.241 0.000 0.836 163 D CB 0.116 41.016 40.800 0.167 0.000 0.951 163 D HN 0.808 nan 8.370 nan 0.000 0.449 164 Q N 0.380 120.294 119.800 0.189 0.000 2.046 164 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 164 Q C 1.547 177.654 176.000 0.178 0.000 0.975 164 Q CA 1.386 57.296 55.803 0.178 0.000 0.836 164 Q CB 0.201 29.015 28.738 0.127 0.000 0.896 164 Q HN 0.084 nan 8.270 nan 0.000 0.428 165 D N 0.554 121.036 120.400 0.137 0.000 2.117 165 D HA -0.150 4.491 4.640 0.002 0.000 0.197 165 D C 1.468 177.839 176.300 0.118 0.000 0.987 165 D CA 1.212 55.276 54.000 0.106 0.000 0.829 165 D CB -0.254 40.587 40.800 0.068 0.000 0.961 165 D HN 0.305 nan 8.370 nan 0.000 0.460 166 D N 0.360 120.843 120.400 0.139 0.000 2.117 166 D HA -0.085 4.557 4.640 0.002 0.000 0.197 166 D C 2.006 178.396 176.300 0.149 0.000 0.987 166 D CA 1.200 55.246 54.000 0.077 0.000 0.829 166 D CB -0.257 40.564 40.800 0.035 0.000 0.961 166 D HN 0.142 nan 8.370 nan 0.000 0.460 167 A N 0.983 124.059 122.820 0.427 0.000 1.902 167 A HA -0.153 4.168 4.320 0.002 0.000 0.217 167 A C 1.424 179.286 177.584 0.464 0.000 1.181 167 A CA 0.824 53.259 52.037 0.663 0.000 0.623 167 A CB -0.412 19.055 19.000 0.778 0.000 0.818 167 A HN 0.235 nan 8.150 nan 0.000 0.443 171 A N 0.815 123.968 122.820 0.555 0.000 1.930 171 A HA -0.152 4.170 4.320 0.002 0.000 0.217 171 A C 1.853 179.620 177.584 0.303 0.000 1.175 171 A CA 1.761 54.090 52.037 0.486 0.000 0.627 171 A CB -0.660 18.409 19.000 0.114 0.000 0.815 171 A HN 0.725 nan 8.150 nan 0.000 0.443 172 E N -0.446 119.834 120.200 0.134 0.000 2.110 172 E HA -0.223 4.129 4.350 0.002 0.000 0.193 172 E C 1.416 178.025 176.600 0.016 0.000 0.988 172 E CA 1.225 57.617 56.400 -0.014 0.000 0.804 172 E CB -0.362 29.319 29.700 -0.031 0.000 0.745 172 E HN 0.507 nan 8.360 nan 0.000 0.458 173 E N 1.007 121.274 120.200 0.112 0.000 2.072 173 E HA -0.135 4.216 4.350 0.002 0.000 0.191 173 E C 2.172 178.950 176.600 0.297 0.000 0.985 173 E CA 0.599 57.089 56.400 0.151 0.000 0.801 173 E CB -0.395 29.400 29.700 0.157 0.000 0.750 173 E HN 0.250 nan 8.360 nan 0.000 0.452 174 L N 1.559 123.014 121.223 0.388 0.000 2.079 174 L HA -0.126 4.215 4.340 0.002 0.000 0.210 174 L C 2.367 179.538 176.870 0.502 0.000 1.081 174 L CA 1.647 56.805 54.840 0.529 0.000 0.752 174 L CB -0.330 42.111 42.059 0.637 0.000 0.896 174 L HN -0.025 nan 8.230 nan 0.000 0.433 175 R N -0.188 120.419 120.500 0.179 0.000 2.193 175 R HA -0.159 4.183 4.340 0.002 0.000 0.229 175 R C 1.947 178.109 176.300 -0.231 0.000 1.110 175 R CA 1.174 57.022 56.100 -0.419 0.000 0.988 175 R CB -0.062 29.587 30.300 -1.085 0.000 0.871 175 R HN 0.426 nan 8.270 nan 0.000 0.458 176 K N -0.503 119.836 120.400 -0.102 0.000 2.442 176 K HA -0.059 4.262 4.320 0.002 0.000 0.198 176 K C -0.217 176.217 176.600 -0.277 0.000 1.042 176 K CA 0.486 56.646 56.287 -0.212 0.000 0.958 176 K CB 0.062 32.395 32.500 -0.279 0.000 0.766 176 K HN 0.011 nan 8.250 nan 0.000 0.474 177 F N 1.859 121.816 119.950 0.012 0.000 2.391 177 F HA 0.231 4.759 4.527 0.002 0.000 0.359 177 F C -2.006 173.830 175.800 0.060 0.000 1.122 177 F CA -3.044 54.985 58.000 0.048 0.000 1.120 177 F CB 0.567 39.620 39.000 0.088 0.000 1.142 177 F HN -0.233 nan 8.300 nan 0.000 0.483 178 P HA 0.297 nan 4.420 nan 0.000 0.264 178 P C -1.080 176.335 177.300 0.191 0.000 1.193 178 P CA 0.048 63.231 63.100 0.138 0.000 0.763 178 P CB 0.706 32.457 31.700 0.086 0.000 0.810 179 A N 2.720 125.655 122.820 0.191 0.000 2.530 179 A HA 0.225 4.547 4.320 0.002 0.000 0.297 179 A C 0.613 178.314 177.584 0.194 0.000 1.059 179 A CA -0.529 51.628 52.037 0.200 0.000 0.782 179 A CB 0.761 19.907 19.000 0.243 0.000 1.301 179 A HN 0.469 nan 8.150 nan 0.000 0.394 180 E N 0.764 121.065 120.200 0.167 0.000 2.076 180 E HA -0.010 4.341 4.350 0.002 0.000 0.190 180 E C -0.016 176.705 176.600 0.201 0.000 0.979 180 E CA 1.204 57.703 56.400 0.164 0.000 0.807 180 E CB 0.197 29.979 29.700 0.136 0.000 0.761 180 E HN 0.622 nan 8.360 nan 0.000 0.454 181 T N 1.793 116.476 114.554 0.216 0.000 2.756 181 T HA 0.363 4.714 4.350 0.002 0.000 0.290 181 T C -0.604 174.249 174.700 0.256 0.000 0.985 181 T CA -0.372 61.896 62.100 0.280 0.000 0.955 181 T CB 1.619 70.653 68.868 0.277 0.000 0.930 181 T HN -0.209 nan 8.240 nan 0.000 0.451 182 V N 5.094 125.157 119.914 0.248 0.000 2.448 182 V HA 0.566 4.688 4.120 0.002 0.000 0.295 182 V C -0.612 175.491 176.094 0.015 0.000 1.025 182 V CA -0.923 61.440 62.300 0.105 0.000 0.859 182 V CB 1.629 33.463 31.823 0.019 0.000 0.988 182 V HN 0.642 nan 8.190 nan 0.000 0.431 183 L N 5.605 126.756 121.223 -0.121 0.000 2.356 183 L HA 0.584 4.925 4.340 0.002 0.000 0.277 183 L C -1.229 175.398 176.870 -0.405 0.000 0.996 183 L CA -0.502 54.145 54.840 -0.323 0.000 0.822 183 L CB 1.475 43.233 42.059 -0.501 0.000 1.256 183 L HN 0.647 nan 8.230 nan 0.000 0.413 184 Y N 5.919 125.789 120.300 -0.717 0.000 2.353 184 Y HA 0.623 5.174 4.550 0.002 0.000 0.340 184 Y C -1.352 174.193 175.900 -0.591 0.000 0.972 184 Y CA -0.726 56.915 58.100 -0.764 0.000 1.157 184 Y CB 1.419 39.076 38.460 -1.338 0.000 1.157 184 Y HN 0.654 nan 8.280 nan 0.000 0.495 185 L N 7.260 128.121 121.223 -0.604 0.000 2.316 185 L HA 0.848 5.190 4.340 0.002 0.000 0.280 185 L C -0.292 176.231 176.870 -0.578 0.000 1.006 185 L CA -0.013 54.518 54.840 -0.515 0.000 0.836 185 L CB 1.008 42.789 42.059 -0.464 0.000 1.221 185 L HN 0.746 nan 8.230 nan 0.000 0.418 186 G N 3.005 111.427 108.800 -0.629 0.000 3.175 186 G HA2 0.912 4.874 3.960 0.002 0.000 0.255 186 G HA3 0.912 4.874 3.960 0.002 0.000 0.255 186 G C -1.648 173.004 174.900 -0.413 0.000 1.352 186 G CA -0.295 44.484 45.100 -0.535 0.000 1.037 186 G HN 0.979 nan 8.290 nan 0.000 0.556 187 A N -1.482 121.161 122.820 -0.295 0.000 2.572 187 A HA 0.666 4.988 4.320 0.002 0.000 0.295 187 A C -0.220 177.271 177.584 -0.157 0.000 1.072 187 A CA -0.651 51.156 52.037 -0.384 0.000 0.691 187 A CB 0.744 19.089 19.000 -1.092 0.000 1.291 187 A HN 1.585 nan 8.150 nan 0.000 0.404 188 L N 0.240 121.430 121.223 -0.056 0.000 3.826 188 L HA -0.159 4.182 4.340 0.002 0.000 0.566 188 L C -1.384 175.490 176.870 0.007 0.000 1.217 188 L CA 0.127 54.963 54.840 -0.006 0.000 0.823 188 L CB -0.923 41.171 42.059 0.059 0.000 1.381 188 L HN 0.704 nan 8.230 nan 0.000 0.825 189 P HA -0.189 nan 4.420 nan 0.000 0.222 189 P C 1.256 178.474 177.300 -0.137 0.000 1.147 189 P CA 1.585 64.425 63.100 -0.433 0.000 0.790 189 P CB 0.098 31.150 31.700 -1.080 0.000 0.780 190 E N 0.379 120.527 120.200 -0.087 0.000 2.274 190 E HA -0.063 4.289 4.350 0.002 0.000 0.194 190 E C 0.815 177.417 176.600 0.003 0.000 0.996 190 E CA 0.183 56.553 56.400 -0.049 0.000 0.840 190 E CB -0.837 28.835 29.700 -0.047 0.000 0.772 190 E HN 0.296 nan 8.360 nan 0.000 0.491 191 L N 2.054 123.315 121.223 0.063 0.000 2.426 191 L HA 0.030 4.372 4.340 0.002 0.000 0.271 191 L C 1.605 178.552 176.870 0.127 0.000 1.169 191 L CA -0.352 54.548 54.840 0.099 0.000 0.836 191 L CB 0.839 42.989 42.059 0.151 0.000 1.112 191 L HN -0.035 nan 8.230 nan 0.000 0.465 192 S N 1.643 117.403 115.700 0.100 0.000 2.365 192 S HA -0.215 4.256 4.470 0.002 0.000 0.225 192 S C 1.740 176.453 174.600 0.188 0.000 1.039 192 S CA 1.549 59.825 58.200 0.127 0.000 1.033 192 S CB -0.195 63.057 63.200 0.086 0.000 0.887 192 S HN 0.657 nan 8.310 nan 0.000 0.447 193 V N 1.654 121.657 119.914 0.148 0.000 2.332 193 V HA -0.194 3.928 4.120 0.002 0.000 0.248 193 V C 2.103 178.301 176.094 0.173 0.000 1.055 193 V CA 2.467 64.844 62.300 0.128 0.000 1.038 193 V CB -0.847 31.011 31.823 0.059 0.000 0.651 193 V HN 0.509 nan 8.190 nan 0.000 0.450 194 S N -0.089 115.757 115.700 0.244 0.000 2.356 194 S HA -0.196 4.276 4.470 0.002 0.000 0.223 194 S C 1.717 176.502 174.600 0.308 0.000 1.032 194 S CA 1.975 60.370 58.200 0.325 0.000 1.005 194 S CB -0.646 62.776 63.200 0.370 0.000 0.867 194 S HN 0.740 nan 8.310 nan 0.000 0.449 195 F N 2.281 122.302 119.950 0.118 0.000 2.134 195 F HA -0.034 4.495 4.527 0.003 0.000 0.299 195 F C 1.840 177.703 175.800 0.106 0.000 1.097 195 F CA 1.096 59.143 58.000 0.079 0.000 1.264 195 F CB -0.341 38.676 39.000 0.028 0.000 1.001 195 F HN 0.080 nan 8.300 nan 0.000 0.479 196 L N -0.144 121.216 121.223 0.228 0.000 2.046 196 L HA -0.220 4.121 4.340 0.002 0.000 0.208 196 L C 2.619 179.560 176.870 0.119 0.000 1.077 196 L CA 1.461 56.388 54.840 0.144 0.000 0.747 196 L CB -0.631 41.535 42.059 0.178 0.000 0.896 196 L HN 0.054 nan 8.230 nan 0.000 0.432 197 R N -0.277 120.323 120.500 0.165 0.000 2.081 197 R HA -0.193 4.149 4.340 0.002 0.000 0.235 197 R C 2.232 178.729 176.300 0.330 0.000 1.131 197 R CA 1.441 57.696 56.100 0.259 0.000 0.960 197 R CB -0.267 30.112 30.300 0.132 0.000 0.856 197 R HN 0.396 nan 8.270 nan 0.000 0.436 198 E N 0.414 120.743 120.200 0.214 0.000 2.072 198 E HA -0.196 4.155 4.350 0.002 0.000 0.191 198 E C 1.961 178.526 176.600 -0.059 0.000 0.985 198 E CA 0.885 57.313 56.400 0.046 0.000 0.801 198 E CB 0.244 29.845 29.700 -0.165 0.000 0.750 198 E HN 0.226 nan 8.360 nan 0.000 0.452 199 Q N -0.355 119.315 119.800 -0.216 0.000 2.096 199 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 199 Q C 2.182 178.183 176.000 0.002 0.000 0.982 199 Q CA 1.517 57.198 55.803 -0.204 0.000 0.850 199 Q CB -0.640 27.910 28.738 -0.313 0.000 0.901 199 Q HN 0.413 nan 8.270 nan 0.000 0.422 200 G N 0.000 108.861 108.800 0.101 0.000 2.418 200 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 200 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 200 G C 1.348 176.360 174.900 0.187 0.000 1.158 200 G CA 0.575 45.773 45.100 0.163 0.000 0.771 200 G HN 0.361 nan 8.290 nan 0.000 0.545 201 F N 1.577 121.567 119.950 0.066 0.000 2.069 201 F HA -0.048 4.481 4.527 0.002 0.000 0.298 201 F C 2.904 178.731 175.800 0.045 0.000 1.113 201 F CA 1.790 59.762 58.000 -0.047 0.000 1.214 201 F CB -0.130 38.720 39.000 -0.251 0.000 0.978 201 F HN -0.016 nan 8.300 nan 0.000 0.474 202 R N -0.494 120.133 120.500 0.212 0.000 2.105 202 R HA -0.148 4.194 4.340 0.002 0.000 0.239 202 R C 2.126 178.461 176.300 0.058 0.000 1.135 202 R CA 1.933 58.114 56.100 0.135 0.000 0.967 202 R CB -0.927 29.410 30.300 0.061 0.000 0.861 202 R HN 0.302 nan 8.270 nan 0.000 0.442 203 T N 0.716 115.293 114.554 0.040 0.000 2.708 203 T HA -0.149 4.203 4.350 0.002 0.000 0.266 203 T C 1.906 176.608 174.700 0.005 0.000 1.037 203 T CA 1.474 63.588 62.100 0.024 0.000 1.146 203 T CB -0.219 68.666 68.868 0.028 0.000 0.865 203 T HN 0.394 nan 8.240 nan 0.000 0.435 204 A N 0.069 122.889 122.820 -0.001 0.000 1.972 204 A HA -0.055 4.266 4.320 0.002 0.000 0.219 204 A C 1.624 179.119 177.584 -0.148 0.000 1.169 204 A CA 1.003 53.007 52.037 -0.055 0.000 0.635 204 A CB -0.747 18.245 19.000 -0.014 0.000 0.810 204 A HN 0.671 nan 8.150 nan 0.000 0.446 205 W N 0.444 121.549 121.300 -0.324 0.000 3.316 205 W HA 0.206 4.867 4.660 0.002 0.000 0.327 205 W C 1.888 178.332 176.519 -0.125 0.000 1.232 205 W CA 0.255 57.437 57.345 -0.272 0.000 1.805 205 W CB 0.270 29.476 29.460 -0.423 0.000 1.090 205 W HN 0.509 nan 8.180 nan 0.000 0.654 206 K N -0.492 119.943 120.400 0.057 0.000 2.280 206 K HA -0.105 4.217 4.320 0.002 0.000 0.202 206 K C 0.348 176.964 176.600 0.026 0.000 1.047 206 K CA 1.600 57.918 56.287 0.051 0.000 0.942 206 K CB -0.090 32.426 32.500 0.026 0.000 0.739 206 K HN 0.009 nan 8.250 nan 0.000 0.457 207 D N 0.907 121.298 120.400 -0.015 0.000 2.431 207 D HA 0.041 4.683 4.640 0.002 0.000 0.213 207 D C -0.588 175.689 176.300 -0.038 0.000 1.130 207 D CA 0.066 54.050 54.000 -0.027 0.000 0.834 207 D CB 0.259 41.029 40.800 -0.050 0.000 0.985 207 D HN 0.254 nan 8.370 nan 0.000 0.504 208 D N 1.822 122.203 120.400 -0.032 0.000 2.264 208 D HA 0.084 4.725 4.640 0.002 0.000 0.250 208 D C -1.358 174.984 176.300 0.071 0.000 1.113 208 D CA -1.507 52.472 54.000 -0.035 0.000 0.871 208 D CB 2.533 43.245 40.800 -0.148 0.000 1.167 208 D HN -0.072 nan 8.370 nan 0.000 0.447 209 P HA 0.028 nan 4.420 nan 0.000 0.241 209 P C 0.164 177.532 177.300 0.114 0.000 1.191 209 P CA 0.139 63.283 63.100 0.073 0.000 0.771 209 P CB 0.501 32.228 31.700 0.046 0.000 0.929 210 R N 1.110 121.712 120.500 0.171 0.000 2.537 210 R HA 0.156 4.497 4.340 0.002 0.000 0.280 210 R C 0.356 176.766 176.300 0.183 0.000 1.058 210 R CA -0.198 56.024 56.100 0.203 0.000 1.057 210 R CB 0.196 30.685 30.300 0.316 0.000 0.973 210 R HN -0.017 nan 8.270 nan 0.000 0.438 211 E N 2.112 122.371 120.200 0.099 0.000 2.259 211 E HA 0.112 4.463 4.350 0.002 0.000 0.281 211 E C -1.059 175.497 176.600 -0.073 0.000 1.037 211 E CA -0.203 56.211 56.400 0.022 0.000 0.854 211 E CB 0.965 30.648 29.700 -0.029 0.000 1.051 211 E HN 0.213 nan 8.360 nan 0.000 0.409 212 V N 5.930 125.788 119.914 -0.093 0.000 2.481 212 V HA 0.179 4.301 4.120 0.002 0.000 0.286 212 V C -0.016 175.838 176.094 -0.401 0.000 1.042 212 V CA -0.717 61.403 62.300 -0.300 0.000 0.928 212 V CB 1.239 32.786 31.823 -0.460 0.000 0.986 212 V HN 0.689 nan 8.190 nan 0.000 0.462 213 H N 4.332 123.249 119.070 -0.254 0.000 2.620 213 H HA 0.331 4.888 4.556 0.002 0.000 0.313 213 H C -0.951 174.109 175.328 -0.446 0.000 1.075 213 H CA 0.047 56.007 56.048 -0.147 0.000 1.397 213 H CB 0.758 30.538 29.762 0.030 0.000 1.446 213 H HN 0.428 nan 8.280 nan 0.000 0.493 214 F N 3.099 123.048 119.950 -0.003 0.000 2.427 214 F HA 0.234 4.762 4.527 0.003 0.000 0.346 214 F C -0.027 175.752 175.800 -0.036 0.000 1.120 214 F CA -0.760 57.192 58.000 -0.080 0.000 1.033 214 F CB 1.171 40.113 39.000 -0.095 0.000 1.126 214 F HN 0.266 nan 8.300 nan 0.000 0.462 215 L N 4.724 125.929 121.223 -0.030 0.000 2.410 215 L HA 0.550 4.891 4.340 0.002 0.000 0.270 215 L C -1.950 174.823 176.870 -0.161 0.000 0.983 215 L CA -0.949 53.845 54.840 -0.077 0.000 0.822 215 L CB 1.347 43.222 42.059 -0.307 0.000 1.285 215 L HN 0.460 nan 8.230 nan 0.000 0.409 216 Y N 3.441 123.749 120.300 0.014 0.000 2.326 216 Y HA 0.747 5.298 4.550 0.002 0.000 0.329 216 Y C 0.413 176.284 175.900 -0.049 0.000 0.973 216 Y CA -0.440 57.651 58.100 -0.016 0.000 1.162 216 Y CB 2.025 40.490 38.460 0.008 0.000 1.147 216 Y HN 0.791 nan 8.280 nan 0.000 0.456 217 A N 2.140 124.968 122.820 0.014 0.000 2.313 217 A HA 0.205 4.527 4.320 0.002 0.000 0.261 217 A C 0.867 178.441 177.584 -0.017 0.000 1.090 217 A CA -0.327 51.698 52.037 -0.021 0.000 0.807 217 A CB 0.285 19.232 19.000 -0.088 0.000 1.055 217 A HN 0.874 nan 8.150 nan 0.000 0.492 218 N N -0.538 118.155 118.700 -0.011 0.000 2.461 218 N HA 0.048 4.789 4.740 0.002 0.000 0.188 218 N C -0.302 175.194 175.510 -0.022 0.000 1.134 218 N CA 0.638 53.684 53.050 -0.008 0.000 0.878 218 N CB -0.147 38.346 38.487 0.010 0.000 0.972 218 N HN 0.667 nan 8.380 nan 0.000 0.456 219 S N -1.925 113.739 115.700 -0.060 0.000 2.565 219 S HA 0.277 4.749 4.470 0.002 0.000 0.274 219 S C -1.339 173.210 174.600 -0.084 0.000 1.144 219 S CA -1.015 57.170 58.200 -0.025 0.000 0.849 219 S CB -0.034 63.186 63.200 0.033 0.000 1.103 219 S HN 0.040 nan 8.310 nan 0.000 0.455 220 Y N 1.564 121.884 120.300 0.033 0.000 2.532 220 Y HA 0.488 5.039 4.550 0.002 0.000 0.337 220 Y C 0.884 176.793 175.900 0.016 0.000 1.274 220 Y CA 0.385 58.495 58.100 0.017 0.000 1.817 220 Y CB -0.018 38.457 38.460 0.025 0.000 1.769 220 Y HN 0.671 nan 8.280 nan 0.000 0.447 221 E N 1.607 121.860 120.200 0.089 0.000 2.321 221 E HA 0.186 4.537 4.350 0.002 0.000 0.278 221 E C 0.424 177.037 176.600 0.023 0.000 0.902 221 E CA -0.580 55.859 56.400 0.065 0.000 0.758 221 E CB 1.475 31.208 29.700 0.055 0.000 1.213 221 E HN 0.549 nan 8.360 nan 0.000 0.426 222 R N 2.322 122.835 120.500 0.020 0.000 2.096 222 R HA -0.232 4.109 4.340 0.002 0.000 0.240 222 R C 1.541 177.837 176.300 -0.006 0.000 1.139 222 R CA 2.497 58.592 56.100 -0.008 0.000 0.952 222 R CB 0.047 30.348 30.300 0.002 0.000 0.854 222 R HN 0.411 nan 8.270 nan 0.000 0.436 223 E N 0.076 120.281 120.200 0.009 0.000 2.107 223 E HA -0.064 4.287 4.350 0.002 0.000 0.191 223 E C 1.686 178.296 176.600 0.016 0.000 0.982 223 E CA 1.453 57.861 56.400 0.014 0.000 0.809 223 E CB -0.178 29.533 29.700 0.018 0.000 0.756 223 E HN 0.443 nan 8.360 nan 0.000 0.459 224 A N 0.973 123.800 122.820 0.012 0.000 1.908 224 A HA -0.122 4.200 4.320 0.002 0.000 0.218 224 A C 2.462 180.050 177.584 0.006 0.000 1.181 224 A CA 2.268 54.311 52.037 0.010 0.000 0.627 224 A CB -1.137 17.864 19.000 0.002 0.000 0.818 224 A HN 0.394 nan 8.150 nan 0.000 0.445 225 A N -0.182 122.629 122.820 -0.015 0.000 1.877 225 A HA 0.140 4.461 4.320 0.002 0.000 0.216 225 A C 2.545 180.147 177.584 0.030 0.000 1.186 225 A CA 2.266 54.284 52.037 -0.032 0.000 0.620 225 A CB -1.143 17.800 19.000 -0.094 0.000 0.822 225 A HN 1.126 nan 8.150 nan 0.000 0.443 226 A N -0.599 122.241 122.820 0.035 0.000 1.865 226 A HA -0.270 4.051 4.320 0.002 0.000 0.217 226 A C 2.152 179.806 177.584 0.116 0.000 1.191 226 A CA 1.840 53.931 52.037 0.090 0.000 0.623 226 A CB -0.716 18.316 19.000 0.054 0.000 0.826 226 A HN 0.667 nan 8.150 nan 0.000 0.444 227 Q N -1.304 118.539 119.800 0.073 0.000 2.084 227 Q HA -0.156 4.186 4.340 0.002 0.000 0.202 227 Q C 2.141 178.190 176.000 0.081 0.000 0.978 227 Q CA 1.454 57.296 55.803 0.064 0.000 0.844 227 Q CB -0.330 28.434 28.738 0.044 0.000 0.898 227 Q HN 0.583 nan 8.270 nan 0.000 0.426 228 L N 0.007 121.284 121.223 0.090 0.000 2.027 228 L HA -0.135 4.206 4.340 0.002 0.000 0.206 228 L C 2.082 179.059 176.870 0.177 0.000 1.074 228 L CA 1.531 56.436 54.840 0.109 0.000 0.745 228 L CB -0.540 41.562 42.059 0.073 0.000 0.898 228 L HN 0.130 nan 8.230 nan 0.000 0.433 229 F N 0.532 120.494 119.950 0.019 0.000 2.146 229 F HA -0.184 4.344 4.527 0.002 0.000 0.298 229 F C 2.477 178.368 175.800 0.152 0.000 1.096 229 F CA 1.962 59.992 58.000 0.050 0.000 1.275 229 F CB -0.357 38.615 39.000 -0.046 0.000 1.008 229 F HN 0.305 nan 8.300 nan 0.000 0.480 230 E N 0.349 120.560 120.200 0.018 0.000 2.085 230 E HA -0.285 4.066 4.350 0.002 0.000 0.194 230 E C 2.380 178.944 176.600 -0.060 0.000 0.994 230 E CA 1.459 57.810 56.400 -0.082 0.000 0.801 230 E CB -0.262 29.442 29.700 0.007 0.000 0.743 230 E HN 0.380 nan 8.360 nan 0.000 0.453 231 K N -0.183 120.230 120.400 0.022 0.000 2.057 231 K HA -0.204 4.117 4.320 0.002 0.000 0.207 231 K C 1.965 178.605 176.600 0.067 0.000 1.049 231 K CA 1.482 57.792 56.287 0.039 0.000 0.931 231 K CB -0.401 32.142 32.500 0.070 0.000 0.714 231 K HN 0.256 nan 8.250 nan 0.000 0.440 232 W N 1.810 123.060 121.300 -0.084 0.000 2.318 232 W HA -0.203 4.458 4.660 0.002 0.000 0.313 232 W C 1.570 178.047 176.519 -0.069 0.000 1.221 232 W CA 1.573 58.891 57.345 -0.045 0.000 1.266 232 W CB -0.301 29.111 29.460 -0.080 0.000 1.150 232 W HN 0.026 nan 8.180 nan 0.000 0.496 233 L N 0.665 121.801 121.223 -0.145 0.000 2.353 233 L HA -0.196 4.145 4.340 0.002 0.000 0.220 233 L C 2.109 178.821 176.870 -0.265 0.000 1.133 233 L CA 1.287 55.949 54.840 -0.297 0.000 0.798 233 L CB -0.774 41.085 42.059 -0.333 0.000 0.922 233 L HN 0.113 nan 8.230 nan 0.000 0.445 234 E N -0.396 119.680 120.200 -0.207 0.000 2.204 234 E HA -0.167 4.184 4.350 0.002 0.000 0.195 234 E C 1.554 178.000 176.600 -0.256 0.000 0.990 234 E CA 1.686 57.976 56.400 -0.184 0.000 0.821 234 E CB 0.061 29.687 29.700 -0.124 0.000 0.750 234 E HN 0.575 nan 8.360 nan 0.000 0.477 235 T N -2.725 111.591 114.554 -0.398 0.000 3.087 235 T HA 0.125 4.477 4.350 0.002 0.000 0.283 235 T C 0.165 174.301 174.700 -0.940 0.000 0.956 235 T CA -0.525 61.235 62.100 -0.567 0.000 0.894 235 T CB 0.222 68.754 68.868 -0.561 0.000 1.160 235 T HN -0.013 nan 8.240 nan 0.000 0.532 236 H N 1.451 120.087 119.070 -0.724 0.000 2.895 236 H HA 0.518 5.075 4.556 0.002 0.000 0.373 236 H C -2.717 172.227 175.328 -0.640 0.000 1.174 236 H CA -1.686 53.818 56.048 -0.907 0.000 1.144 236 H CB 2.176 30.729 29.762 -2.015 0.000 1.793 236 H HN 0.111 nan 8.280 nan 0.000 0.551 240 Q N -0.122 119.766 119.800 0.148 0.000 2.319 240 Q HA 0.616 4.958 4.340 0.002 0.000 0.209 240 Q C 0.413 176.474 176.000 0.101 0.000 0.884 240 Q CA 0.701 56.574 55.803 0.117 0.000 0.938 240 Q CB 0.750 29.567 28.738 0.130 0.000 1.098 240 Q HN 0.647 nan 8.270 nan 0.000 0.517 241 A N 0.663 123.550 122.820 0.113 0.000 2.455 241 A HA 0.720 5.041 4.320 0.002 0.000 0.300 241 A C -1.835 175.774 177.584 0.041 0.000 1.040 241 A CA -0.624 51.474 52.037 0.103 0.000 0.697 241 A CB 1.265 20.408 19.000 0.238 0.000 1.265 241 A HN 0.137 nan 8.150 nan 0.000 0.407 242 L N 1.885 123.104 121.223 -0.007 0.000 2.436 242 L HA 0.841 5.183 4.340 0.002 0.000 0.268 242 L C -1.882 174.958 176.870 -0.049 0.000 0.974 242 L CA -0.432 54.348 54.840 -0.100 0.000 0.826 242 L CB 1.642 43.585 42.059 -0.193 0.000 1.291 242 L HN 0.666 nan 8.230 nan 0.000 0.406 243 F N 4.056 123.826 119.950 -0.299 0.000 2.460 243 F HA 0.710 5.238 4.527 0.002 0.000 0.341 243 F C -0.402 175.100 175.800 -0.497 0.000 1.130 243 F CA -0.113 57.709 58.000 -0.297 0.000 0.962 243 F CB 1.629 40.460 39.000 -0.281 0.000 1.171 243 F HN 0.641 nan 8.300 nan 0.000 0.436 244 T N 0.569 114.771 114.554 -0.588 0.000 2.829 244 T HA 0.303 4.655 4.350 0.002 0.000 0.280 244 T C 0.706 175.140 174.700 -0.444 0.000 0.999 244 T CA -0.134 61.674 62.100 -0.488 0.000 0.983 244 T CB 1.453 70.101 68.868 -0.367 0.000 0.968 244 T HN 0.617 nan 8.240 nan 0.000 0.446 245 T N -1.168 113.180 114.554 -0.343 0.000 3.107 245 T HA 0.322 4.674 4.350 0.002 0.000 0.249 245 T C 0.715 175.331 174.700 -0.140 0.000 1.096 245 T CA 0.132 62.063 62.100 -0.282 0.000 1.012 245 T CB -0.368 68.386 68.868 -0.190 0.000 0.977 245 T HN 0.987 nan 8.240 nan 0.000 0.527 246 S N -0.863 114.836 115.700 -0.002 0.000 2.550 246 S HA 0.538 5.009 4.470 0.002 0.000 0.270 246 S C -0.072 174.577 174.600 0.081 0.000 1.145 246 S CA -0.904 57.349 58.200 0.087 0.000 0.852 246 S CB 0.862 64.149 63.200 0.145 0.000 1.119 246 S HN -0.017 nan 8.310 nan 0.000 0.465 247 F N 2.561 122.516 119.950 0.008 0.000 2.234 247 F HA 0.160 4.688 4.527 0.002 0.000 0.299 247 F C 2.430 178.219 175.800 -0.020 0.000 1.087 247 F CA 1.847 59.837 58.000 -0.016 0.000 1.340 247 F CB -0.631 38.367 39.000 -0.005 0.000 1.031 247 F HN 0.854 nan 8.300 nan 0.000 0.500 248 A N 0.511 123.385 122.820 0.091 0.000 1.908 248 A HA -0.171 4.151 4.320 0.002 0.000 0.218 248 A C 2.276 179.807 177.584 -0.089 0.000 1.181 248 A CA 1.883 53.934 52.037 0.022 0.000 0.627 248 A CB -1.136 17.924 19.000 0.100 0.000 0.818 248 A HN 0.472 nan 8.150 nan 0.000 0.445 249 L N -1.229 119.940 121.223 -0.089 0.000 2.046 249 L HA -0.162 4.179 4.340 0.002 0.000 0.208 249 L C 2.566 179.268 176.870 -0.280 0.000 1.077 249 L CA 1.208 55.950 54.840 -0.163 0.000 0.747 249 L CB -0.620 41.341 42.059 -0.165 0.000 0.896 249 L HN 0.468 nan 8.230 nan 0.000 0.432 250 L N -0.102 120.905 121.223 -0.360 0.000 2.046 250 L HA -0.239 4.102 4.340 0.002 0.000 0.208 250 L C 2.592 179.185 176.870 -0.461 0.000 1.077 250 L CA 1.738 56.300 54.840 -0.463 0.000 0.747 250 L CB -0.566 41.153 42.059 -0.567 0.000 0.896 250 L HN 0.238 nan 8.230 nan 0.000 0.432 251 Q N -0.582 118.924 119.800 -0.489 0.000 2.112 251 Q HA -0.190 4.151 4.340 0.002 0.000 0.206 251 Q C 2.095 177.980 176.000 -0.192 0.000 0.987 251 Q CA 1.535 57.147 55.803 -0.318 0.000 0.858 251 Q CB -0.646 27.963 28.738 -0.214 0.000 0.905 251 Q HN 0.727 nan 8.270 nan 0.000 0.420 252 G N 0.542 109.240 108.800 -0.171 0.000 2.418 252 G HA2 -0.119 3.842 3.960 0.002 0.000 0.217 252 G HA3 -0.119 3.842 3.960 0.002 0.000 0.217 252 G C 0.925 175.755 174.900 -0.117 0.000 1.158 252 G CA 0.341 45.380 45.100 -0.103 0.000 0.771 252 G HN 0.121 nan 8.290 nan 0.000 0.545 256 V N 1.482 121.453 119.914 0.095 0.000 2.295 256 V HA -0.187 3.934 4.120 0.002 0.000 0.246 256 V C 2.325 178.510 176.094 0.153 0.000 1.049 256 V CA 2.575 64.970 62.300 0.158 0.000 1.024 256 V CB -0.753 31.264 31.823 0.323 0.000 0.648 256 V HN 0.263 nan 8.190 nan 0.000 0.447 257 T N 0.598 115.259 114.554 0.178 0.000 2.684 257 T HA -0.153 4.198 4.350 0.002 0.000 0.267 257 T C 1.889 176.636 174.700 0.078 0.000 1.036 257 T CA 1.638 63.827 62.100 0.149 0.000 1.148 257 T CB -0.319 68.620 68.868 0.118 0.000 0.863 257 T HN 0.294 nan 8.240 nan 0.000 0.436 258 L N 0.151 121.404 121.223 0.050 0.000 2.056 258 L HA -0.048 4.293 4.340 0.002 0.000 0.207 258 L C 2.979 179.869 176.870 0.033 0.000 1.078 258 L CA 1.288 56.148 54.840 0.033 0.000 0.749 258 L CB -0.487 41.583 42.059 0.019 0.000 0.901 258 L HN 0.129 nan 8.230 nan 0.000 0.433 259 R N -0.210 120.312 120.500 0.037 0.000 2.091 259 R HA -0.204 4.137 4.340 0.002 0.000 0.238 259 R C 2.491 178.808 176.300 0.029 0.000 1.136 259 R CA 1.693 57.811 56.100 0.030 0.000 0.959 259 R CB -0.192 30.128 30.300 0.033 0.000 0.856 259 R HN 0.273 nan 8.270 nan 0.000 0.437 260 R N -0.181 120.342 120.500 0.038 0.000 2.075 260 R HA -0.086 4.256 4.340 0.002 0.000 0.226 260 R C 0.681 176.997 176.300 0.027 0.000 1.114 260 R CA 1.723 57.841 56.100 0.030 0.000 0.972 260 R CB 0.277 30.599 30.300 0.037 0.000 0.869 260 R HN 0.128 nan 8.270 nan 0.000 0.437 261 D N -2.303 118.118 120.400 0.035 0.000 2.479 261 D HA 0.180 4.821 4.640 0.002 0.000 0.221 261 D C 0.767 177.083 176.300 0.026 0.000 1.104 261 D CA 0.902 54.921 54.000 0.032 0.000 0.849 261 D CB 1.223 42.048 40.800 0.042 0.000 1.072 261 D HN 0.410 nan 8.370 nan 0.000 0.502 262 G N 1.822 110.637 108.800 0.026 0.000 2.162 262 G HA2 -0.294 3.668 3.960 0.002 0.000 0.260 262 G HA3 -0.294 3.668 3.960 0.002 0.000 0.260 262 G C 0.257 175.170 174.900 0.021 0.000 0.976 262 G CA 0.900 46.012 45.100 0.021 0.000 0.655 262 G HN 0.543 nan 8.290 nan 0.000 0.533 263 K N -1.667 118.748 120.400 0.025 0.000 2.736 263 K HA 0.595 4.917 4.320 0.002 0.000 0.290 263 K C -0.782 175.835 176.600 0.028 0.000 1.033 263 K CA -1.334 54.968 56.287 0.024 0.000 0.852 263 K CB 0.496 33.010 32.500 0.024 0.000 1.494 263 K HN 0.181 nan 8.250 nan 0.000 0.378 264 L N 1.421 122.657 121.223 0.023 0.000 2.395 264 L HA 0.433 4.774 4.340 0.002 0.000 0.269 264 L C -1.999 174.887 176.870 0.026 0.000 1.133 264 L CA -2.105 52.748 54.840 0.020 0.000 0.812 264 L CB 0.543 42.605 42.059 0.004 0.000 1.125 264 L HN 0.544 nan 8.230 nan 0.000 0.452 265 P HA 0.042 nan 4.420 nan 0.000 0.268 265 P C 0.438 177.755 177.300 0.029 0.000 1.205 265 P CA -0.287 62.835 63.100 0.036 0.000 0.771 265 P CB 0.824 32.553 31.700 0.048 0.000 0.858 266 S N 0.562 116.282 115.700 0.033 0.000 2.399 266 S HA -0.174 4.298 4.470 0.002 0.000 0.231 266 S C 1.038 175.661 174.600 0.038 0.000 1.022 266 S CA 1.009 59.229 58.200 0.033 0.000 0.983 266 S CB -0.683 62.539 63.200 0.037 0.000 0.803 266 S HN 0.486 nan 8.310 nan 0.000 0.480 267 D N 1.144 121.571 120.400 0.046 0.000 2.845 267 D HA 0.395 5.036 4.640 0.002 0.000 0.235 267 D C -0.803 175.527 176.300 0.050 0.000 1.158 267 D CA -0.290 53.745 54.000 0.058 0.000 0.990 267 D CB -0.553 40.286 40.800 0.066 0.000 1.094 267 D HN 0.357 nan 8.370 nan 0.000 0.486 268 L N 0.972 122.205 121.223 0.018 0.000 2.516 268 L HA 0.683 5.025 4.340 0.002 0.000 0.267 268 L C -1.552 175.261 176.870 -0.095 0.000 0.957 268 L CA -0.686 54.147 54.840 -0.011 0.000 0.860 268 L CB 1.771 43.825 42.059 -0.009 0.000 1.265 268 L HN 0.035 nan 8.230 nan 0.000 0.403 269 A N 6.252 128.981 122.820 -0.152 0.000 2.276 269 A HA 0.795 5.116 4.320 0.002 0.000 0.316 269 A C -0.646 176.793 177.584 -0.241 0.000 1.229 269 A CA -0.368 51.439 52.037 -0.383 0.000 0.851 269 A CB 0.293 18.847 19.000 -0.744 0.000 1.165 269 A HN 0.697 nan 8.150 nan 0.000 0.513 270 I N 1.948 122.378 120.570 -0.233 0.000 2.412 270 I HA 0.578 4.749 4.170 0.002 0.000 0.296 270 I C 0.395 176.430 176.117 -0.137 0.000 0.987 270 I CA -0.262 60.940 61.300 -0.163 0.000 1.180 270 I CB 2.042 39.952 38.000 -0.150 0.000 1.340 270 I HN 0.691 nan 8.210 nan 0.000 0.455 271 A N 4.220 126.972 122.820 -0.113 0.000 2.353 271 A HA 0.757 5.079 4.320 0.002 0.000 0.299 271 A C -0.564 176.839 177.584 -0.301 0.000 1.089 271 A CA -0.466 51.499 52.037 -0.120 0.000 0.736 271 A CB 1.732 20.769 19.000 0.062 0.000 1.195 271 A HN 0.597 nan 8.150 nan 0.000 0.447 272 T N 1.517 115.924 114.554 -0.245 0.000 2.903 272 T HA 0.653 5.004 4.350 0.002 0.000 0.299 272 T C -1.063 173.558 174.700 -0.132 0.000 1.093 272 T CA -0.310 61.662 62.100 -0.213 0.000 1.002 272 T CB 0.333 69.156 68.868 -0.076 0.000 1.127 272 T HN 0.322 nan 8.240 nan 0.000 0.488 273 F N 2.325 122.142 119.950 -0.221 0.000 2.418 273 F HA 0.568 5.096 4.527 0.002 0.000 0.341 273 F C 1.525 177.344 175.800 0.032 0.000 1.120 273 F CA 1.239 59.187 58.000 -0.087 0.000 1.232 273 F CB 0.674 39.621 39.000 -0.088 0.000 1.175 273 F HN 1.035 nan 8.300 nan 0.000 0.569 274 G N 2.189 111.092 108.800 0.171 0.000 2.781 274 G HA2 0.146 4.108 3.960 0.002 0.000 0.683 274 G HA3 0.146 4.108 3.960 0.002 0.000 0.683 274 G C -1.761 173.160 174.900 0.034 0.000 1.390 274 G CA -0.482 44.683 45.100 0.108 0.000 0.850 274 G HN 0.929 nan 8.290 nan 0.000 0.557 275 D N -0.653 119.636 120.400 -0.186 0.000 2.622 275 D HA 0.616 5.257 4.640 0.002 0.000 0.255 275 D C -1.001 175.023 176.300 -0.459 0.000 1.246 275 D CA -0.461 53.414 54.000 -0.207 0.000 0.795 275 D CB 1.653 42.405 40.800 -0.080 0.000 1.369 275 D HN 0.707 nan 8.370 nan 0.000 0.425 276 N N 0.940 119.432 118.700 -0.347 0.000 2.578 276 N HA 0.080 4.822 4.740 0.002 0.000 0.282 276 N C 0.154 175.570 175.510 -0.156 0.000 1.119 276 N CA -0.266 52.600 53.050 -0.306 0.000 0.948 276 N CB 1.606 39.856 38.487 -0.394 0.000 1.546 276 N HN 0.643 nan 8.380 nan 0.000 0.525 277 E N 2.899 123.006 120.200 -0.154 0.000 2.273 277 E HA -0.175 4.176 4.350 0.002 0.000 0.198 277 E C 0.658 177.257 176.600 -0.002 0.000 1.002 277 E CA 0.825 57.156 56.400 -0.115 0.000 0.828 277 E CB 0.001 29.630 29.700 -0.119 0.000 0.747 277 E HN 0.399 nan 8.360 nan 0.000 0.491 278 L N 0.980 122.242 121.223 0.066 0.000 2.265 278 L HA -0.092 4.250 4.340 0.002 0.000 0.215 278 L C 2.179 179.179 176.870 0.216 0.000 1.117 278 L CA 1.236 56.206 54.840 0.217 0.000 0.782 278 L CB -0.720 41.423 42.059 0.141 0.000 0.914 278 L HN 0.320 nan 8.230 nan 0.000 0.441 279 L N -0.949 120.337 121.223 0.105 0.000 2.450 279 L HA -0.193 4.149 4.340 0.002 0.000 0.224 279 L C 1.857 178.736 176.870 0.015 0.000 1.149 279 L CA 0.440 55.333 54.840 0.088 0.000 0.816 279 L CB -0.561 41.551 42.059 0.088 0.000 0.932 279 L HN 0.210 nan 8.230 nan 0.000 0.449 280 D N 0.069 120.419 120.400 -0.083 0.000 2.265 280 D HA -0.161 4.481 4.640 0.002 0.000 0.208 280 D C 1.732 177.808 176.300 -0.373 0.000 0.977 280 D CA 1.380 55.209 54.000 -0.286 0.000 0.871 280 D CB -0.029 40.465 40.800 -0.510 0.000 0.925 280 D HN 0.307 nan 8.370 nan 0.000 0.485 281 F N 0.167 120.119 119.950 0.004 0.000 2.797 281 F HA 0.178 4.706 4.527 0.002 0.000 0.302 281 F C 1.096 176.901 175.800 0.008 0.000 1.130 281 F CA -0.113 57.890 58.000 0.006 0.000 1.387 281 F CB -0.092 38.910 39.000 0.003 0.000 1.107 281 F HN -0.200 nan 8.300 nan 0.000 0.577 282 L N 0.758 122.058 121.223 0.129 0.000 2.452 282 L HA 0.087 4.428 4.340 0.002 0.000 0.267 282 L C 1.357 178.257 176.870 0.049 0.000 1.188 282 L CA -0.279 54.608 54.840 0.079 0.000 0.821 282 L CB 0.496 42.583 42.059 0.047 0.000 1.102 282 L HN 0.070 nan 8.230 nan 0.000 0.470 283 Q N 0.951 120.777 119.800 0.042 0.000 2.403 283 Q HA 0.067 4.408 4.340 0.002 0.000 0.203 283 Q C 0.271 176.284 176.000 0.023 0.000 0.932 283 Q CA 0.088 55.912 55.803 0.035 0.000 0.945 283 Q CB 0.260 29.021 28.738 0.038 0.000 1.045 283 Q HN 0.798 nan 8.270 nan 0.000 0.511 284 C N -0.891 118.413 119.300 0.008 0.000 2.486 284 C HA 0.772 5.233 4.460 0.002 0.000 0.348 284 C C -2.709 172.261 174.990 -0.033 0.000 1.203 284 C CA -2.695 56.317 59.018 -0.011 0.000 1.911 284 C CB 1.463 29.187 27.740 -0.027 0.000 2.340 284 C HN -0.012 nan 8.230 nan 0.000 0.511 285 P HA 0.350 nan 4.420 nan 0.000 0.267 285 P C -0.785 176.415 177.300 -0.167 0.000 1.205 285 P CA 0.232 63.267 63.100 -0.108 0.000 0.765 285 P CB 0.528 32.066 31.700 -0.270 0.000 0.828 286 V N 5.037 124.900 119.914 -0.086 0.000 2.638 286 V HA 0.406 4.527 4.120 0.002 0.000 0.306 286 V C -0.108 175.973 176.094 -0.023 0.000 1.052 286 V CA -0.548 61.710 62.300 -0.071 0.000 0.885 286 V CB 1.876 33.683 31.823 -0.026 0.000 0.999 286 V HN 0.327 nan 8.190 nan 0.000 0.424 287 L N 3.899 125.106 121.223 -0.027 0.000 2.346 287 L HA 0.974 5.315 4.340 0.002 0.000 0.276 287 L C -0.036 176.831 176.870 -0.004 0.000 1.006 287 L CA -0.498 54.352 54.840 0.016 0.000 0.817 287 L CB 2.019 44.105 42.059 0.045 0.000 1.272 287 L HN 0.779 nan 8.230 nan 0.000 0.421 288 A N 2.326 125.161 122.820 0.024 0.000 2.486 288 A HA 0.818 5.139 4.320 0.002 0.000 0.300 288 A C -1.030 176.551 177.584 -0.006 0.000 1.048 288 A CA -0.621 51.426 52.037 0.017 0.000 0.696 288 A CB 2.071 21.126 19.000 0.092 0.000 1.278 288 A HN 0.501 nan 8.150 nan 0.000 0.405 289 V N -0.386 119.450 119.914 -0.130 0.000 2.409 289 V HA 0.887 5.009 4.120 0.002 0.000 0.291 289 V C 0.127 176.164 176.094 -0.095 0.000 1.020 289 V CA -0.249 61.929 62.300 -0.204 0.000 0.848 289 V CB 0.629 32.178 31.823 -0.458 0.000 0.990 289 V HN 1.740 nan 8.190 nan 0.000 0.430 290 A N 4.126 126.962 122.820 0.026 0.000 2.337 290 A HA 0.722 5.043 4.320 0.002 0.000 0.329 290 A C -0.051 177.468 177.584 -0.108 0.000 1.146 290 A CA -0.861 51.205 52.037 0.049 0.000 0.800 290 A CB 1.092 20.261 19.000 0.282 0.000 1.220 290 A HN 0.916 nan 8.150 nan 0.000 0.472 291 Q N 0.533 120.177 119.800 -0.259 0.000 2.432 291 Q HA 0.145 4.486 4.340 0.002 0.000 0.264 291 Q C -0.302 175.375 176.000 -0.538 0.000 1.035 291 Q CA 0.332 55.909 55.803 -0.376 0.000 0.908 291 Q CB 0.671 29.192 28.738 -0.361 0.000 1.280 291 Q HN 0.588 nan 8.270 nan 0.000 0.455 292 R N 2.023 122.341 120.500 -0.304 0.000 2.891 292 R HA 0.056 4.398 4.340 0.002 0.000 0.248 292 R C 0.300 176.493 176.300 -0.178 0.000 1.439 292 R CA -0.047 55.930 56.100 -0.205 0.000 1.288 292 R CB -0.104 30.121 30.300 -0.124 0.000 1.212 292 R HN 0.687 nan 8.270 nan 0.000 0.605 293 H N 0.641 119.700 119.070 -0.018 0.000 2.352 293 H HA -0.098 4.459 4.556 0.002 0.000 0.299 293 H C 1.852 177.152 175.328 -0.046 0.000 1.097 293 H CA 1.490 57.555 56.048 0.029 0.000 1.311 293 H CB 0.286 30.154 29.762 0.176 0.000 1.377 293 H HN 0.279 nan 8.280 nan 0.000 0.504 294 R N 0.290 120.679 120.500 -0.184 0.000 2.073 294 R HA -0.146 4.195 4.340 0.002 0.000 0.234 294 R C 1.866 178.074 176.300 -0.154 0.000 1.134 294 R CA 1.674 57.526 56.100 -0.414 0.000 0.952 294 R CB -0.312 29.636 30.300 -0.586 0.000 0.850 294 R HN 0.369 nan 8.270 nan 0.000 0.433 295 D N 0.147 120.479 120.400 -0.113 0.000 2.117 295 D HA -0.110 4.531 4.640 0.002 0.000 0.197 295 D C 1.864 178.143 176.300 -0.036 0.000 0.987 295 D CA 0.814 54.773 54.000 -0.068 0.000 0.829 295 D CB 0.161 40.922 40.800 -0.066 0.000 0.961 295 D HN -0.093 nan 8.370 nan 0.000 0.460 296 V N 0.731 120.631 119.914 -0.023 0.000 2.287 296 V HA -0.251 3.870 4.120 0.002 0.000 0.248 296 V C 2.554 178.662 176.094 0.024 0.000 1.053 296 V CA 1.872 64.173 62.300 0.002 0.000 1.027 296 V CB -0.970 30.859 31.823 0.010 0.000 0.646 296 V HN 0.333 nan 8.190 nan 0.000 0.447 297 A N -0.068 122.783 122.820 0.052 0.000 1.883 297 A HA -0.262 4.060 4.320 0.002 0.000 0.217 297 A C 2.357 179.960 177.584 0.031 0.000 1.186 297 A CA 2.628 54.707 52.037 0.069 0.000 0.624 297 A CB -0.963 18.123 19.000 0.143 0.000 0.822 297 A HN 0.629 nan 8.150 nan 0.000 0.444 298 E N 0.100 120.306 120.200 0.010 0.000 2.085 298 E HA -0.253 4.098 4.350 0.002 0.000 0.194 298 E C 2.124 178.717 176.600 -0.011 0.000 0.994 298 E CA 1.648 58.045 56.400 -0.004 0.000 0.801 298 E CB -0.625 29.064 29.700 -0.019 0.000 0.743 298 E HN 0.774 nan 8.360 nan 0.000 0.453 299 R N -0.404 120.089 120.500 -0.011 0.000 2.066 299 R HA -0.016 4.326 4.340 0.002 0.000 0.232 299 R C 2.627 178.918 176.300 -0.015 0.000 1.131 299 R CA 1.261 57.353 56.100 -0.013 0.000 0.955 299 R CB -0.569 29.724 30.300 -0.011 0.000 0.851 299 R HN 0.343 nan 8.270 nan 0.000 0.432 300 V N 1.686 121.594 119.914 -0.009 0.000 2.287 300 V HA -0.258 3.863 4.120 0.002 0.000 0.248 300 V C 2.366 178.437 176.094 -0.039 0.000 1.053 300 V CA 1.695 63.986 62.300 -0.016 0.000 1.027 300 V CB -0.436 31.386 31.823 -0.002 0.000 0.646 300 V HN 0.331 nan 8.190 nan 0.000 0.447 301 L N -0.494 120.706 121.223 -0.038 0.000 2.046 301 L HA -0.206 4.136 4.340 0.002 0.000 0.208 301 L C 2.622 179.443 176.870 -0.082 0.000 1.077 301 L CA 1.815 56.612 54.840 -0.071 0.000 0.747 301 L CB -0.585 41.442 42.059 -0.052 0.000 0.896 301 L HN 0.451 nan 8.230 nan 0.000 0.432 302 E N 0.141 120.310 120.200 -0.051 0.000 2.077 302 E HA -0.240 4.112 4.350 0.002 0.000 0.193 302 E C 2.191 178.761 176.600 -0.051 0.000 0.989 302 E CA 1.244 57.617 56.400 -0.045 0.000 0.800 302 E CB -0.078 29.606 29.700 -0.028 0.000 0.746 302 E HN 0.475 nan 8.360 nan 0.000 0.452 303 I N 0.410 120.953 120.570 -0.046 0.000 2.179 303 I HA -0.265 3.907 4.170 0.002 0.000 0.242 303 I C 2.347 178.423 176.117 -0.070 0.000 1.088 303 I CA 0.760 62.034 61.300 -0.044 0.000 1.357 303 I CB -0.245 37.739 38.000 -0.027 0.000 1.051 303 I HN -0.018 nan 8.210 nan 0.000 0.409 304 V N 1.101 120.957 119.914 -0.098 0.000 2.252 304 V HA -0.303 3.818 4.120 0.002 0.000 0.249 304 V C 2.380 178.377 176.094 -0.163 0.000 1.056 304 V CA 1.928 64.139 62.300 -0.149 0.000 1.022 304 V CB -0.561 31.148 31.823 -0.189 0.000 0.641 304 V HN 0.371 nan 8.190 nan 0.000 0.445 305 L N -0.193 120.932 121.223 -0.164 0.000 2.093 305 L HA -0.122 4.219 4.340 0.002 0.000 0.208 305 L C 2.737 179.562 176.870 -0.075 0.000 1.085 305 L CA 1.462 56.216 54.840 -0.144 0.000 0.755 305 L CB -0.880 41.101 42.059 -0.131 0.000 0.904 305 L HN 0.376 nan 8.230 nan 0.000 0.435 306 A N -0.232 122.553 122.820 -0.059 0.000 1.933 306 A HA -0.184 4.137 4.320 0.002 0.000 0.218 306 A C 2.486 180.048 177.584 -0.037 0.000 1.175 306 A CA 2.035 54.050 52.037 -0.036 0.000 0.628 306 A CB -0.558 18.425 19.000 -0.028 0.000 0.814 306 A HN 0.398 nan 8.150 nan 0.000 0.444 307 S N -0.246 115.422 115.700 -0.054 0.000 2.419 307 S HA -0.049 4.422 4.470 0.002 0.000 0.233 307 S C 1.682 176.250 174.600 -0.054 0.000 1.016 307 S CA 1.406 59.573 58.200 -0.054 0.000 0.974 307 S CB -0.317 62.838 63.200 -0.076 0.000 0.786 307 S HN 0.520 nan 8.310 nan 0.000 0.492 308 L N 0.524 121.710 121.223 -0.062 0.000 2.202 308 L HA 0.089 4.431 4.340 0.002 0.000 0.205 308 L C 1.524 178.393 176.870 -0.002 0.000 1.083 308 L CA 0.781 55.600 54.840 -0.035 0.000 0.790 308 L CB -0.254 41.782 42.059 -0.039 0.000 0.942 308 L HN 0.105 nan 8.230 nan 0.000 0.452 309 D N -0.824 119.574 120.400 -0.004 0.000 2.346 309 D HA 0.031 4.673 4.640 0.002 0.000 0.206 309 D C 0.526 176.832 176.300 0.010 0.000 1.001 309 D CA 0.588 54.596 54.000 0.013 0.000 0.871 309 D CB 0.388 41.196 40.800 0.014 0.000 0.943 309 D HN 0.171 nan 8.370 nan 0.000 0.518 310 E N -0.008 120.193 120.200 0.002 0.000 2.221 310 E HA 0.256 4.607 4.350 0.002 0.000 0.268 310 E C -1.540 175.063 176.600 0.005 0.000 0.933 310 E CA -1.853 54.549 56.400 0.003 0.000 0.809 310 E CB 1.141 30.840 29.700 -0.002 0.000 1.190 310 E HN -0.188 nan 8.360 nan 0.000 0.406 311 P HA -0.110 nan 4.420 nan 0.000 0.216 311 P C -0.049 177.255 177.300 0.008 0.000 1.154 311 P CA 1.453 64.559 63.100 0.009 0.000 0.865 311 P CB 0.378 32.082 31.700 0.007 0.000 0.789 312 R N -0.338 120.164 120.500 0.004 0.000 2.740 312 R HA 0.329 4.670 4.340 0.002 0.000 0.282 312 R C 0.137 176.436 176.300 -0.002 0.000 0.969 312 R CA -0.931 55.170 56.100 0.002 0.000 0.918 312 R CB 1.865 32.165 30.300 0.001 0.000 1.175 312 R HN 0.069 nan 8.270 nan 0.000 0.464 313 K N 1.611 122.008 120.400 -0.004 0.000 2.219 313 K HA 0.259 4.580 4.320 0.002 0.000 0.258 313 K C -2.248 174.347 176.600 -0.009 0.000 1.008 313 K CA -1.507 54.775 56.287 -0.009 0.000 0.928 313 K CB -0.229 32.264 32.500 -0.011 0.000 0.983 313 K HN 0.177 nan 8.250 nan 0.000 0.484 314 P HA -0.120 nan 4.420 nan 0.000 0.266 314 P C -0.719 176.577 177.300 -0.007 0.000 1.186 314 P CA 0.064 63.159 63.100 -0.008 0.000 0.767 314 P CB 0.381 32.077 31.700 -0.006 0.000 0.820 315 K N 4.380 124.776 120.400 -0.007 0.000 2.472 315 K HA 0.061 4.383 4.320 0.002 0.000 0.280 315 K C -2.050 174.545 176.600 -0.009 0.000 1.028 315 K CA -1.028 55.252 56.287 -0.011 0.000 1.045 315 K CB -0.463 32.031 32.500 -0.010 0.000 0.902 315 K HN 0.283 nan 8.250 nan 0.000 0.478 316 P HA 0.181 nan 4.420 nan 0.000 0.270 316 P C -0.430 176.872 177.300 0.003 0.000 1.223 316 P CA -0.128 62.968 63.100 -0.007 0.000 0.785 316 P CB 0.954 32.626 31.700 -0.047 0.000 0.923 317 G N -0.175 108.644 108.800 0.032 0.000 2.369 317 G HA2 0.233 4.194 3.960 0.002 0.000 0.307 317 G HA3 0.233 4.194 3.960 0.002 0.000 0.307 317 G C -2.136 172.791 174.900 0.045 0.000 1.327 317 G CA -0.965 44.154 45.100 0.032 0.000 0.963 317 G HN 0.384 nan 8.290 nan 0.000 0.590 318 L N 0.958 122.205 121.223 0.041 0.000 2.331 318 L HA 0.619 4.960 4.340 0.002 0.000 0.278 318 L C 0.933 177.821 176.870 0.029 0.000 1.106 318 L CA -0.220 54.644 54.840 0.040 0.000 0.824 318 L CB 1.043 43.128 42.059 0.043 0.000 1.142 318 L HN 0.550 nan 8.230 nan 0.000 0.443 319 T N 4.685 119.254 114.554 0.026 0.000 2.821 319 T HA 0.441 4.792 4.350 0.002 0.000 0.307 319 T C 0.260 174.970 174.700 0.018 0.000 1.034 319 T CA -0.573 61.537 62.100 0.018 0.000 0.953 319 T CB 0.299 69.174 68.868 0.011 0.000 0.968 319 T HN 0.339 nan 8.240 nan 0.000 0.462 320 R N 3.104 123.615 120.500 0.019 0.000 2.207 320 R HA 0.461 4.802 4.340 0.002 0.000 0.334 320 R C -0.427 175.879 176.300 0.010 0.000 1.013 320 R CA -0.729 55.384 56.100 0.022 0.000 0.858 320 R CB 0.730 31.050 30.300 0.032 0.000 1.094 320 R HN 0.419 nan 8.270 nan 0.000 0.457 321 I N 3.407 123.979 120.570 0.002 0.000 2.354 321 I HA 0.256 4.427 4.170 0.002 0.000 0.292 321 I C 0.543 176.647 176.117 -0.021 0.000 0.989 321 I CA -0.870 60.421 61.300 -0.016 0.000 1.188 321 I CB 1.343 39.326 38.000 -0.028 0.000 1.342 321 I HN 0.418 nan 8.210 nan 0.000 0.457 322 K N 5.493 125.876 120.400 -0.029 0.000 2.319 322 K HA 0.236 4.557 4.320 0.002 0.000 0.265 322 K C 0.260 176.817 176.600 -0.071 0.000 1.000 322 K CA -0.336 55.928 56.287 -0.038 0.000 0.943 322 K CB 0.925 33.399 32.500 -0.043 0.000 0.950 322 K HN 0.461 nan 8.250 nan 0.000 0.485 323 R N 1.307 121.754 120.500 -0.088 0.000 2.543 323 R HA 0.168 4.510 4.340 0.002 0.000 0.268 323 R C -0.116 176.075 176.300 -0.182 0.000 1.067 323 R CA -0.780 55.239 56.100 -0.135 0.000 1.142 323 R CB 0.458 30.664 30.300 -0.157 0.000 1.110 323 R HN 0.504 nan 8.270 nan 0.000 0.549 324 N N 1.163 119.718 118.700 -0.241 0.000 2.479 324 N HA 0.156 4.898 4.740 0.002 0.000 0.285 324 N C -0.927 174.253 175.510 -0.550 0.000 1.075 324 N CA -0.488 52.306 53.050 -0.427 0.000 0.967 324 N CB 0.997 39.126 38.487 -0.597 0.000 1.137 324 N HN 0.276 nan 8.380 nan 0.000 0.472 325 L N 3.184 124.110 121.223 -0.495 0.000 2.276 325 L HA 0.390 4.732 4.340 0.002 0.000 0.286 325 L C -1.369 175.211 176.870 -0.483 0.000 1.061 325 L CA -0.282 54.332 54.840 -0.377 0.000 0.807 325 L CB 0.011 41.952 42.059 -0.197 0.000 1.177 325 L HN 0.373 nan 8.230 nan 0.000 0.429 326 Y N 4.074 124.341 120.300 -0.055 0.000 2.377 326 Y HA 0.573 5.124 4.550 0.002 0.000 0.339 326 Y C -0.055 175.829 175.900 -0.027 0.000 1.011 326 Y CA -0.760 57.316 58.100 -0.041 0.000 1.093 326 Y CB 1.457 39.889 38.460 -0.046 0.000 1.201 326 Y HN 0.423 nan 8.280 nan 0.000 0.455 327 R N 4.108 124.691 120.500 0.138 0.000 2.215 327 R HA 0.508 4.850 4.340 0.002 0.000 0.337 327 R C -0.165 176.170 176.300 0.059 0.000 1.010 327 R CA -0.569 55.582 56.100 0.084 0.000 0.871 327 R CB 0.921 31.259 30.300 0.065 0.000 1.134 327 R HN 0.671 nan 8.270 nan 0.000 0.477 328 R N 0.871 121.395 120.500 0.040 0.000 3.151 328 R HA 0.555 4.897 4.340 0.002 0.000 0.231 328 R C 0.576 176.868 176.300 -0.014 0.000 1.511 328 R CA -0.396 55.703 56.100 -0.002 0.000 1.047 328 R CB 0.687 30.988 30.300 0.001 0.000 1.565 328 R HN 0.651 nan 8.270 nan 0.000 0.513 329 G N 0.331 109.112 108.800 -0.031 0.000 2.614 329 G HA2 -0.362 3.600 3.960 0.002 0.000 0.303 329 G HA3 -0.362 3.600 3.960 0.002 0.000 0.303 329 G C 0.758 175.643 174.900 -0.025 0.000 1.270 329 G CA 0.357 45.444 45.100 -0.022 0.000 0.988 329 G HN 0.454 nan 8.290 nan 0.000 0.551 330 V N 1.256 121.171 119.914 0.001 0.000 2.867 330 V HA 0.012 4.133 4.120 0.002 0.000 0.260 330 V C 2.696 178.804 176.094 0.023 0.000 1.099 330 V CA 2.676 64.984 62.300 0.014 0.000 1.122 330 V CB -0.484 31.360 31.823 0.035 0.000 0.708 330 V HN 0.514 nan 8.190 nan 0.000 0.490 331 L N 0.651 121.896 121.223 0.035 0.000 2.362 331 L HA -0.041 4.301 4.340 0.002 0.000 0.219 331 L C 2.465 179.344 176.870 0.016 0.000 1.134 331 L CA 1.404 56.274 54.840 0.051 0.000 0.807 331 L CB -0.692 41.419 42.059 0.087 0.000 0.927 331 L HN 0.569 nan 8.230 nan 0.000 0.447 332 S N -0.440 115.249 115.700 -0.019 0.000 2.562 332 S HA -0.014 4.457 4.470 0.002 0.000 0.221 332 S C 1.509 176.078 174.600 -0.051 0.000 0.975 332 S CA 0.050 58.220 58.200 -0.050 0.000 0.918 332 S CB -0.030 63.102 63.200 -0.114 0.000 0.772 332 S HN 0.431 nan 8.310 nan 0.000 0.531 333 R N 0.995 121.477 120.500 -0.030 0.000 2.662 333 R HA 0.434 4.776 4.340 0.002 0.000 0.396 333 R C 0.653 176.951 176.300 -0.002 0.000 1.096 333 R CA 0.429 56.516 56.100 -0.021 0.000 1.081 333 R CB 0.586 30.875 30.300 -0.018 0.000 1.382 333 R HN 0.463 nan 8.270 nan 0.000 0.580 334 S N 0.000 115.701 115.700 0.002 0.000 2.498 334 S HA 0.000 4.471 4.470 0.002 0.000 0.327 334 S CA 0.000 58.206 58.200 0.009 0.000 1.107 334 S CB 0.000 63.209 63.200 0.015 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517