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 1bgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 P HA 0.260 nan 4.420 nan 0.000 0.270 2 P C 0.085 177.464 177.300 0.131 0.000 1.223 2 P CA -0.210 62.925 63.100 0.058 0.000 0.785 2 P CB 0.571 32.258 31.700 -0.022 0.000 0.923 3 D N -0.857 119.572 120.400 0.049 0.000 2.219 3 D HA -0.044 4.603 4.640 0.011 0.000 0.205 3 D C 0.310 176.639 176.300 0.050 0.000 0.970 3 D CA 1.290 55.324 54.000 0.056 0.000 0.851 3 D CB 0.141 40.934 40.800 -0.011 0.000 0.943 3 D HN 0.470 nan 8.370 nan 0.000 0.488 4 S N -0.871 114.749 115.700 -0.133 0.000 2.535 4 S HA 0.552 5.028 4.470 0.011 0.000 0.272 4 S C -0.975 173.291 174.600 -0.556 0.000 1.149 4 S CA -0.938 57.015 58.200 -0.410 0.000 0.888 4 S CB 2.257 65.308 63.200 -0.249 0.000 1.110 4 S HN -0.167 nan 8.310 nan 0.000 0.463 5 V N 1.376 120.766 119.914 -0.873 0.000 2.925 5 V HA 0.779 4.905 4.120 0.011 0.000 0.311 5 V C -1.476 174.300 176.094 -0.529 0.000 1.104 5 V CA -0.548 61.331 62.300 -0.701 0.000 0.954 5 V CB 2.170 33.542 31.823 -0.750 0.000 1.022 5 V HN 1.043 nan 8.190 nan 0.000 0.427 6 D N 0.885 121.000 120.400 -0.475 0.000 2.319 6 D HA 0.341 4.988 4.640 0.011 0.000 0.237 6 D C -0.264 175.862 176.300 -0.289 0.000 1.353 6 D CA -0.362 53.477 54.000 -0.268 0.000 0.992 6 D CB 0.867 41.566 40.800 -0.169 0.000 1.368 6 D HN 0.454 nan 8.370 nan 0.000 0.564 7 Y N 1.495 121.720 120.300 -0.125 0.000 2.680 7 Y HA 0.059 4.615 4.550 0.010 0.000 0.303 7 Y C 2.169 178.084 175.900 0.025 0.000 1.166 7 Y CA 0.593 58.605 58.100 -0.147 0.000 1.344 7 Y CB 0.137 38.464 38.460 -0.222 0.000 1.002 7 Y HN 0.235 nan 8.280 nan 0.000 0.537 8 R N 0.123 120.688 120.500 0.107 0.000 2.066 8 R HA -0.049 4.298 4.340 0.011 0.000 0.224 8 R C 1.799 178.139 176.300 0.067 0.000 1.122 8 R CA 1.012 57.169 56.100 0.095 0.000 0.974 8 R CB -0.103 30.191 30.300 -0.010 0.000 0.871 8 R HN 0.231 nan 8.270 nan 0.000 0.435 9 K N 0.673 121.076 120.400 0.004 0.000 2.504 9 K HA -0.069 4.257 4.320 0.011 0.000 0.195 9 K C 1.158 177.777 176.600 0.032 0.000 1.036 9 K CA 0.886 57.172 56.287 -0.003 0.000 0.984 9 K CB 0.177 32.648 32.500 -0.049 0.000 0.788 9 K HN 0.090 nan 8.250 nan 0.000 0.488 10 K N -0.241 120.207 120.400 0.079 0.000 2.358 10 K HA 0.094 4.421 4.320 0.011 0.000 0.197 10 K C 0.506 177.329 176.600 0.373 0.000 1.025 10 K CA 0.284 56.681 56.287 0.183 0.000 1.104 10 K CB 1.032 33.577 32.500 0.075 0.000 0.855 10 K HN 0.213 nan 8.250 nan 0.000 0.531 11 G N 1.253 110.218 108.800 0.276 0.000 2.246 11 G HA2 -0.280 3.687 3.960 0.011 0.000 0.273 11 G HA3 -0.280 3.687 3.960 0.011 0.000 0.273 11 G C 0.112 175.150 174.900 0.231 0.000 1.055 11 G CA 0.156 45.381 45.100 0.209 0.000 0.851 11 G HN 0.328 nan 8.290 nan 0.000 0.500 12 Y N -1.027 119.347 120.300 0.124 0.000 2.509 12 Y HA 0.353 4.910 4.550 0.011 0.000 0.270 12 Y C 1.686 177.637 175.900 0.085 0.000 1.103 12 Y CA 0.118 58.280 58.100 0.104 0.000 1.278 12 Y CB 0.682 39.222 38.460 0.133 0.000 1.087 12 Y HN 0.221 nan 8.280 nan 0.000 0.542 13 V N 1.612 121.685 119.914 0.265 0.000 2.439 13 V HA 0.291 4.417 4.120 0.011 0.000 0.282 13 V C 0.445 176.630 176.094 0.152 0.000 1.039 13 V CA -0.881 61.542 62.300 0.205 0.000 0.913 13 V CB 1.079 33.055 31.823 0.255 0.000 0.983 13 V HN 0.261 nan 8.190 nan 0.000 0.460 14 T N 3.502 118.127 114.554 0.119 0.000 2.824 14 T HA 0.520 4.876 4.350 0.011 0.000 0.277 14 T C -2.459 172.305 174.700 0.106 0.000 0.975 14 T CA -1.886 60.271 62.100 0.094 0.000 0.966 14 T CB 1.119 70.029 68.868 0.070 0.000 1.054 14 T HN 0.431 nan 8.240 nan 0.000 0.533 15 P HA 0.148 nan 4.420 nan 0.000 0.270 15 P C -0.562 176.774 177.300 0.058 0.000 1.221 15 P CA -0.429 62.726 63.100 0.090 0.000 0.788 15 P CB 0.229 31.973 31.700 0.073 0.000 0.904 16 V N 2.865 122.805 119.914 0.044 0.000 2.637 16 V HA 0.094 4.221 4.120 0.011 0.000 0.296 16 V C 0.793 176.855 176.094 -0.053 0.000 1.046 16 V CA 0.351 62.620 62.300 -0.052 0.000 1.066 16 V CB 0.172 31.945 31.823 -0.083 0.000 0.968 16 V HN 0.465 nan 8.190 nan 0.000 0.483 17 K N 3.026 123.344 120.400 -0.138 0.000 2.354 17 K HA 0.509 4.836 4.320 0.011 0.000 0.238 17 K C -0.545 175.867 176.600 -0.313 0.000 1.068 17 K CA -1.033 55.146 56.287 -0.181 0.000 0.925 17 K CB 0.982 33.384 32.500 -0.163 0.000 1.286 17 K HN 0.552 nan 8.250 nan 0.000 0.500 18 N N 1.383 119.887 118.700 -0.327 0.000 2.480 18 N HA 0.040 4.787 4.740 0.011 0.000 0.289 18 N C 0.425 175.738 175.510 -0.327 0.000 1.073 18 N CA -0.199 52.692 53.050 -0.266 0.000 0.885 18 N CB 1.341 39.791 38.487 -0.061 0.000 1.421 18 N HN 0.545 nan 8.380 nan 0.000 0.503 19 Q N 2.554 122.084 119.800 -0.450 0.000 2.224 19 Q HA 0.135 4.482 4.340 0.011 0.000 0.203 19 Q C 0.981 177.101 176.000 0.201 0.000 0.970 19 Q CA 0.923 56.635 55.803 -0.152 0.000 0.865 19 Q CB -0.110 28.589 28.738 -0.065 0.000 0.922 19 Q HN 0.697 nan 8.270 nan 0.000 0.445 20 G N 1.926 110.770 108.800 0.073 0.000 2.512 20 G HA2 -0.393 3.573 3.960 0.011 0.000 0.254 20 G HA3 -0.393 3.573 3.960 0.011 0.000 0.254 20 G C 0.516 175.439 174.900 0.038 0.000 1.199 20 G CA 0.377 45.518 45.100 0.068 0.000 0.941 20 G HN 0.451 nan 8.290 nan 0.000 0.569 21 Q N 0.027 119.848 119.800 0.035 0.000 2.245 21 Q HA 0.053 4.400 4.340 0.011 0.000 0.201 21 Q C 1.838 177.862 176.000 0.041 0.000 0.955 21 Q CA 1.606 57.416 55.803 0.011 0.000 0.870 21 Q CB -1.044 27.691 28.738 -0.004 0.000 0.945 21 Q HN 1.190 nan 8.270 nan 0.000 0.461 22 c N 2.446 121.099 118.600 0.089 0.000 2.637 22 c HA 0.580 5.156 4.570 0.011 0.000 0.418 22 c C 1.363 175.545 174.090 0.153 0.000 1.319 22 c CA 0.029 56.428 56.329 0.117 0.000 1.949 22 c CB -0.095 42.507 42.510 0.153 0.000 2.639 22 c HN 0.573 nan 8.230 nan 0.000 0.594 23 G N 4.390 113.280 108.800 0.149 0.000 3.213 23 G HA2 0.294 4.260 3.960 0.011 0.000 0.263 23 G HA3 0.294 4.260 3.960 0.011 0.000 0.263 23 G C 0.785 175.839 174.900 0.257 0.000 0.829 23 G CA 0.399 45.613 45.100 0.190 0.000 1.983 23 G HN 1.159 nan 8.290 nan 0.000 0.616 24 S N -0.772 115.023 115.700 0.158 0.000 2.593 24 S HA -0.044 4.433 4.470 0.011 0.000 0.236 24 S C 2.243 176.717 174.600 -0.210 0.000 0.991 24 S CA 0.284 58.373 58.200 -0.185 0.000 0.963 24 S CB -0.875 62.240 63.200 -0.142 0.000 0.865 24 S HN 0.795 nan 8.310 nan 0.000 0.488 25 C N 1.922 121.290 119.300 0.114 0.000 2.349 25 C HA -0.192 4.275 4.460 0.011 0.000 0.274 25 C C 2.775 177.766 174.990 0.001 0.000 1.178 25 C CA 1.151 60.251 59.018 0.137 0.000 1.769 25 C CB -2.236 25.648 27.740 0.240 0.000 2.047 25 C HN 0.867 nan 8.230 nan 0.000 0.448 26 W N 2.919 124.205 121.300 -0.024 0.000 2.304 26 W HA -0.165 4.502 4.660 0.013 0.000 0.315 26 W C 2.327 178.762 176.519 -0.140 0.000 1.233 26 W CA 1.937 59.219 57.345 -0.105 0.000 1.261 26 W CB -1.797 27.586 29.460 -0.129 0.000 1.150 26 W HN 0.557 nan 8.180 nan 0.000 0.494 27 A N 0.842 123.028 122.820 -1.056 0.000 1.902 27 A HA -0.114 4.212 4.320 0.011 0.000 0.217 27 A C 1.902 179.087 177.584 -0.666 0.000 1.181 27 A CA 1.753 53.121 52.037 -1.114 0.000 0.623 27 A CB -1.420 16.647 19.000 -1.555 0.000 0.818 27 A HN 0.267 nan 8.150 nan 0.000 0.443 28 F N -0.257 119.427 119.950 -0.444 0.000 2.259 28 F HA -0.062 4.471 4.527 0.009 0.000 0.298 28 F C 2.890 178.563 175.800 -0.213 0.000 1.088 28 F CA 1.304 59.116 58.000 -0.313 0.000 1.358 28 F CB -0.291 38.524 39.000 -0.307 0.000 1.040 28 F HN 0.264 nan 8.300 nan 0.000 0.505 29 S N -0.631 115.045 115.700 -0.041 0.000 2.383 29 S HA -0.147 4.330 4.470 0.011 0.000 0.227 29 S C 2.266 176.874 174.600 0.013 0.000 1.026 29 S CA 1.690 59.869 58.200 -0.035 0.000 0.981 29 S CB -0.384 62.781 63.200 -0.059 0.000 0.818 29 S HN 0.291 nan 8.310 nan 0.000 0.472 30 S N 0.725 116.396 115.700 -0.048 0.000 2.368 30 S HA -0.010 4.466 4.470 0.011 0.000 0.224 30 S C 1.881 176.564 174.600 0.139 0.000 1.029 30 S CA 1.163 59.371 58.200 0.013 0.000 0.988 30 S CB -0.465 62.628 63.200 -0.177 0.000 0.838 30 S HN 0.392 nan 8.310 nan 0.000 0.462 31 V N 1.828 121.731 119.914 -0.018 0.000 2.427 31 V HA -0.093 4.034 4.120 0.011 0.000 0.248 31 V C 2.581 178.695 176.094 0.034 0.000 1.051 31 V CA 1.880 64.165 62.300 -0.025 0.000 1.048 31 V CB -1.327 30.392 31.823 -0.174 0.000 0.666 31 V HN 0.590 nan 8.190 nan 0.000 0.456 32 G N -0.511 108.314 108.800 0.043 0.000 2.418 32 G HA2 -0.188 3.778 3.960 0.011 0.000 0.217 32 G HA3 -0.188 3.778 3.960 0.011 0.000 0.217 32 G C 1.729 176.679 174.900 0.083 0.000 1.158 32 G CA 0.935 46.071 45.100 0.061 0.000 0.771 32 G HN 0.597 nan 8.290 nan 0.000 0.545 33 A N 0.235 123.131 122.820 0.127 0.000 2.015 33 A HA 0.211 4.538 4.320 0.011 0.000 0.219 33 A C 2.389 180.024 177.584 0.085 0.000 1.163 33 A CA 0.908 53.021 52.037 0.127 0.000 0.646 33 A CB -0.258 18.886 19.000 0.240 0.000 0.806 33 A HN 0.360 nan 8.150 nan 0.000 0.448 34 L N -0.887 120.409 121.223 0.121 0.000 2.072 34 L HA -0.149 4.198 4.340 0.011 0.000 0.205 34 L C 2.518 179.410 176.870 0.037 0.000 1.079 34 L CA 1.390 56.277 54.840 0.078 0.000 0.752 34 L CB -0.519 41.611 42.059 0.118 0.000 0.906 34 L HN 0.449 nan 8.230 nan 0.000 0.436 35 E N 0.029 120.253 120.200 0.039 0.000 2.110 35 E HA -0.165 4.192 4.350 0.011 0.000 0.193 35 E C 2.188 178.786 176.600 -0.004 0.000 0.988 35 E CA 1.012 57.422 56.400 0.018 0.000 0.804 35 E CB -0.270 29.449 29.700 0.032 0.000 0.745 35 E HN 0.546 nan 8.360 nan 0.000 0.458 36 G N 0.953 109.769 108.800 0.026 0.000 2.402 36 G HA2 -0.255 3.711 3.960 0.011 0.000 0.216 36 G HA3 -0.255 3.711 3.960 0.011 0.000 0.216 36 G C 1.562 176.456 174.900 -0.010 0.000 1.162 36 G CA 0.355 45.486 45.100 0.051 0.000 0.777 36 G HN 0.067 nan 8.290 nan 0.000 0.539 37 Q N -0.311 119.480 119.800 -0.015 0.000 2.172 37 Q HA 0.043 4.390 4.340 0.011 0.000 0.200 37 Q C 2.521 178.492 176.000 -0.048 0.000 0.964 37 Q CA 0.526 56.314 55.803 -0.025 0.000 0.855 37 Q CB -0.547 28.180 28.738 -0.020 0.000 0.918 37 Q HN 0.470 nan 8.270 nan 0.000 0.444 38 L N 1.172 122.365 121.223 -0.050 0.000 2.093 38 L HA -0.145 4.202 4.340 0.011 0.000 0.208 38 L C 2.151 178.962 176.870 -0.098 0.000 1.085 38 L CA 1.790 56.599 54.840 -0.052 0.000 0.755 38 L CB -0.497 41.544 42.059 -0.029 0.000 0.904 38 L HN -0.012 nan 8.230 nan 0.000 0.435 39 K N 0.457 120.753 120.400 -0.174 0.000 2.026 39 K HA -0.240 4.087 4.320 0.011 0.000 0.208 39 K C 2.250 178.660 176.600 -0.317 0.000 1.048 39 K CA 2.024 58.137 56.287 -0.290 0.000 0.929 39 K CB -0.414 31.784 32.500 -0.505 0.000 0.713 39 K HN 0.338 nan 8.250 nan 0.000 0.439 40 K N 0.140 120.351 120.400 -0.315 0.000 2.211 40 K HA -0.119 4.207 4.320 0.011 0.000 0.203 40 K C 2.026 178.594 176.600 -0.054 0.000 1.050 40 K CA 1.284 57.488 56.287 -0.138 0.000 0.945 40 K CB -0.008 32.508 32.500 0.026 0.000 0.732 40 K HN 0.126 nan 8.250 nan 0.000 0.451 41 K N -0.458 119.907 120.400 -0.059 0.000 2.099 41 K HA -0.047 4.280 4.320 0.011 0.000 0.203 41 K C 1.614 178.197 176.600 -0.030 0.000 1.047 41 K CA 1.623 57.892 56.287 -0.030 0.000 0.963 41 K CB 0.227 32.714 32.500 -0.023 0.000 0.759 41 K HN 0.255 nan 8.250 nan 0.000 0.451 42 T N -4.053 110.476 114.554 -0.043 0.000 3.001 42 T HA 0.241 4.598 4.350 0.011 0.000 0.251 42 T C 1.205 175.882 174.700 -0.038 0.000 1.040 42 T CA 0.522 62.603 62.100 -0.032 0.000 0.985 42 T CB 0.830 69.684 68.868 -0.023 0.000 1.011 42 T HN 0.366 nan 8.240 nan 0.000 0.509 43 G N 1.649 110.410 108.800 -0.064 0.000 2.179 43 G HA2 -0.204 3.762 3.960 0.011 0.000 0.260 43 G HA3 -0.204 3.762 3.960 0.011 0.000 0.260 43 G C -0.051 174.813 174.900 -0.060 0.000 0.977 43 G CA 0.058 45.120 45.100 -0.064 0.000 0.641 43 G HN 0.597 nan 8.290 nan 0.000 0.533 44 K N -0.250 120.116 120.400 -0.058 0.000 2.164 44 K HA 0.670 4.997 4.320 0.011 0.000 0.258 44 K C -0.622 175.945 176.600 -0.054 0.000 0.951 44 K CA -1.086 55.176 56.287 -0.041 0.000 0.844 44 K CB 2.313 34.800 32.500 -0.022 0.000 1.099 44 K HN 0.223 nan 8.250 nan 0.000 0.435 45 L N 3.945 125.146 121.223 -0.036 0.000 2.262 45 L HA 0.417 4.763 4.340 0.011 0.000 0.288 45 L C -1.171 175.697 176.870 -0.003 0.000 1.035 45 L CA -0.244 54.579 54.840 -0.028 0.000 0.820 45 L CB 0.332 42.386 42.059 -0.008 0.000 1.204 45 L HN 0.508 nan 8.230 nan 0.000 0.424 46 L N 4.215 125.439 121.223 0.000 0.000 2.354 46 L HA 0.534 4.880 4.340 0.011 0.000 0.269 46 L C -0.409 176.474 176.870 0.022 0.000 1.005 46 L CA -0.797 54.051 54.840 0.014 0.000 0.819 46 L CB 2.053 44.120 42.059 0.014 0.000 1.311 46 L HN 0.511 nan 8.230 nan 0.000 0.423 47 N N 2.837 121.554 118.700 0.029 0.000 2.411 47 N HA 0.409 5.155 4.740 0.011 0.000 0.259 47 N C -0.830 174.694 175.510 0.023 0.000 1.103 47 N CA -0.055 53.013 53.050 0.030 0.000 0.954 47 N CB 0.650 39.161 38.487 0.040 0.000 1.085 47 N HN 0.347 nan 8.380 nan 0.000 0.485 48 L N 0.217 121.444 121.223 0.006 0.000 2.399 48 L HA 0.358 4.705 4.340 0.011 0.000 0.265 48 L C 1.007 177.845 176.870 -0.053 0.000 1.089 48 L CA -0.783 54.056 54.840 -0.002 0.000 0.802 48 L CB 0.994 43.056 42.059 0.004 0.000 1.180 48 L HN 0.363 nan 8.230 nan 0.000 0.454 49 S N 2.648 118.316 115.700 -0.053 0.000 2.700 49 S HA 0.174 4.651 4.470 0.011 0.000 0.321 49 S C -1.278 173.143 174.600 -0.299 0.000 1.161 49 S CA -1.450 56.671 58.200 -0.132 0.000 1.078 49 S CB 0.186 63.340 63.200 -0.076 0.000 1.302 49 S HN 0.379 nan 8.310 nan 0.000 0.540 50 P HA -0.133 nan 4.420 nan 0.000 0.222 50 P C 1.208 178.198 177.300 -0.518 0.000 1.147 50 P CA 0.681 63.369 63.100 -0.686 0.000 0.790 50 P CB 0.305 31.197 31.700 -1.347 0.000 0.780 51 Q N 1.056 120.666 119.800 -0.317 0.000 2.119 51 Q HA -0.142 4.205 4.340 0.011 0.000 0.201 51 Q C 2.185 177.803 176.000 -0.636 0.000 0.972 51 Q CA 1.759 57.404 55.803 -0.263 0.000 0.847 51 Q CB -1.204 27.488 28.738 -0.077 0.000 0.903 51 Q HN 0.265 nan 8.270 nan 0.000 0.433 52 N N -1.343 116.782 118.700 -0.959 0.000 2.094 52 N HA -0.195 4.552 4.740 0.011 0.000 0.191 52 N C 1.187 176.447 175.510 -0.417 0.000 1.023 52 N CA 1.121 53.617 53.050 -0.924 0.000 0.857 52 N CB 0.011 38.236 38.487 -0.435 0.000 1.013 52 N HN 0.174 nan 8.380 nan 0.000 0.426 53 L N 0.554 121.560 121.223 -0.362 0.000 2.005 53 L HA -0.072 4.275 4.340 0.011 0.000 0.207 53 L C 2.398 179.175 176.870 -0.155 0.000 1.072 53 L CA 0.949 55.615 54.840 -0.290 0.000 0.744 53 L CB -1.100 40.775 42.059 -0.306 0.000 0.895 53 L HN 0.060 nan 8.230 nan 0.000 0.433 54 V N 0.203 119.978 119.914 -0.230 0.000 2.317 54 V HA -0.328 3.798 4.120 0.011 0.000 0.251 54 V C 2.039 178.142 176.094 0.015 0.000 1.065 54 V CA 2.056 64.347 62.300 -0.016 0.000 1.049 54 V CB -0.598 31.169 31.823 -0.093 0.000 0.651 54 V HN 0.454 nan 8.190 nan 0.000 0.450 55 D N -1.512 118.853 120.400 -0.059 0.000 2.289 55 D HA -0.029 4.617 4.640 0.011 0.000 0.207 55 D C 1.786 178.073 176.300 -0.022 0.000 0.966 55 D CA 1.216 55.221 54.000 0.008 0.000 0.868 55 D CB -0.028 40.846 40.800 0.123 0.000 0.943 55 D HN 0.522 nan 8.370 nan 0.000 0.514 56 c N -0.035 118.474 118.600 -0.153 0.000 3.097 56 c HA 0.210 4.787 4.570 0.011 0.000 0.335 56 c C 1.009 174.818 174.090 -0.470 0.000 1.283 56 c CA -0.417 55.766 56.329 -0.243 0.000 1.778 56 c CB 0.402 42.800 42.510 -0.187 0.000 2.365 56 c HN -0.040 nan 8.230 nan 0.000 0.627 57 V N 3.659 123.264 119.914 -0.515 0.000 2.302 57 V HA 0.066 4.192 4.120 0.011 0.000 0.244 57 V C 1.469 177.451 176.094 -0.187 0.000 1.160 57 V CA 0.839 62.898 62.300 -0.401 0.000 1.127 57 V CB -0.346 31.330 31.823 -0.245 0.000 1.253 57 V HN 0.690 nan 8.190 nan 0.000 0.496 58 S N 2.613 118.244 115.700 -0.114 0.000 2.469 58 S HA -0.181 4.295 4.470 0.011 0.000 0.238 58 S C 1.341 175.892 174.600 -0.082 0.000 0.998 58 S CA 0.998 59.158 58.200 -0.067 0.000 0.957 58 S CB -0.169 63.021 63.200 -0.016 0.000 0.764 58 S HN 0.792 nan 8.310 nan 0.000 0.514 59 E N 1.375 121.517 120.200 -0.097 0.000 2.371 59 E HA 0.190 4.546 4.350 0.011 0.000 0.194 59 E C 0.663 177.145 176.600 -0.197 0.000 1.012 59 E CA 0.182 56.518 56.400 -0.106 0.000 0.860 59 E CB 0.008 29.666 29.700 -0.070 0.000 0.811 59 E HN 0.463 nan 8.360 nan 0.000 0.502 60 N N 0.226 118.753 118.700 -0.287 0.000 2.566 60 N HA 0.060 4.807 4.740 0.011 0.000 0.299 60 N C -0.156 175.155 175.510 -0.332 0.000 1.277 60 N CA -0.241 52.526 53.050 -0.471 0.000 0.965 60 N CB 0.504 38.443 38.487 -0.914 0.000 1.142 60 N HN -0.142 nan 8.380 nan 0.000 0.596 61 D N -1.013 119.164 120.400 -0.373 0.000 2.501 61 D HA 0.281 4.927 4.640 0.011 0.000 0.226 61 D C 0.942 177.221 176.300 -0.036 0.000 1.198 61 D CA 0.057 53.946 54.000 -0.185 0.000 0.830 61 D CB -0.231 40.456 40.800 -0.188 0.000 1.014 61 D HN 0.722 nan 8.370 nan 0.000 0.496 62 G N 0.247 109.091 108.800 0.074 0.000 2.596 62 G HA2 -0.385 3.581 3.960 0.011 0.000 0.304 62 G HA3 -0.385 3.581 3.960 0.011 0.000 0.304 62 G C 1.243 176.329 174.900 0.309 0.000 1.189 62 G CA 0.315 45.544 45.100 0.215 0.000 0.986 62 G HN 0.382 nan 8.290 nan 0.000 0.548 63 c N 2.180 120.882 118.600 0.170 0.000 2.551 63 c HA 0.494 5.070 4.570 0.011 0.000 0.284 63 c C 2.435 176.605 174.090 0.133 0.000 1.329 63 c CA 0.829 57.255 56.329 0.162 0.000 1.683 63 c CB -1.245 41.318 42.510 0.087 0.000 1.730 63 c HN 1.054 nan 8.230 nan 0.000 0.591 64 G N -0.414 108.447 108.800 0.101 0.000 2.921 64 G HA2 0.499 4.465 3.960 0.011 0.000 0.213 64 G HA3 0.499 4.465 3.960 0.011 0.000 0.213 64 G C 0.619 175.519 174.900 0.001 0.000 1.143 64 G CA 0.822 45.939 45.100 0.028 0.000 0.764 64 G HN 0.804 nan 8.290 nan 0.000 0.542 65 G N -2.160 106.668 108.800 0.047 0.000 2.381 65 G HA2 0.527 4.494 3.960 0.011 0.000 0.672 65 G HA3 0.527 4.494 3.960 0.011 0.000 0.672 65 G C -0.247 174.180 174.900 -0.789 0.000 1.324 65 G CA -0.192 44.821 45.100 -0.145 0.000 0.975 65 G HN 1.603 nan 8.290 nan 0.000 0.593 66 G N -1.820 106.254 108.800 -1.210 0.000 2.322 66 G HA2 0.643 4.610 3.960 0.011 0.000 0.295 66 G HA3 0.643 4.610 3.960 0.011 0.000 0.295 66 G C -1.864 172.413 174.900 -1.040 0.000 1.369 66 G CA -0.507 43.721 45.100 -1.454 0.000 0.821 66 G HN 1.163 nan 8.290 nan 0.000 0.536 67 Y N -0.184 119.739 120.300 -0.628 0.000 2.387 67 Y HA 0.558 5.114 4.550 0.011 0.000 0.330 67 Y C 1.765 177.462 175.900 -0.339 0.000 1.133 67 Y CA -0.921 56.956 58.100 -0.371 0.000 1.152 67 Y CB 1.944 40.224 38.460 -0.301 0.000 1.215 67 Y HN 0.446 nan 8.280 nan 0.000 0.466 68 M N 0.316 119.856 119.600 -0.100 0.000 2.175 68 M HA -0.140 4.347 4.480 0.011 0.000 0.264 68 M C 2.037 177.843 176.300 -0.823 0.000 1.063 68 M CA 2.001 57.041 55.300 -0.432 0.000 1.119 68 M CB -0.616 31.750 32.600 -0.390 0.000 1.377 68 M HN 0.853 nan 8.290 nan 0.000 0.415 69 T N -2.042 112.162 114.554 -0.583 0.000 2.915 69 T HA -0.074 4.283 4.350 0.011 0.000 0.269 69 T C 1.706 176.103 174.700 -0.504 0.000 1.071 69 T CA 1.478 63.107 62.100 -0.785 0.000 1.132 69 T CB -0.481 67.906 68.868 -0.801 0.000 0.878 69 T HN 0.242 nan 8.240 nan 0.000 0.479 70 N N 2.121 120.654 118.700 -0.278 0.000 2.171 70 N HA 0.184 4.931 4.740 0.011 0.000 0.184 70 N C 2.215 177.695 175.510 -0.050 0.000 1.021 70 N CA 1.423 54.398 53.050 -0.124 0.000 0.854 70 N CB -0.807 37.595 38.487 -0.142 0.000 0.994 70 N HN 0.596 nan 8.380 nan 0.000 0.426 71 A N 0.174 122.926 122.820 -0.114 0.000 1.930 71 A HA -0.045 4.282 4.320 0.011 0.000 0.217 71 A C 1.758 179.414 177.584 0.120 0.000 1.175 71 A CA 0.918 52.972 52.037 0.027 0.000 0.627 71 A CB -0.718 18.293 19.000 0.018 0.000 0.815 71 A HN 0.146 nan 8.150 nan 0.000 0.443 72 F N -0.156 119.828 119.950 0.056 0.000 2.146 72 F HA -0.114 4.419 4.527 0.010 0.000 0.298 72 F C 2.520 178.402 175.800 0.138 0.000 1.096 72 F CA 1.370 59.423 58.000 0.087 0.000 1.275 72 F CB -1.135 37.907 39.000 0.072 0.000 1.008 72 F HN 0.321 nan 8.300 nan 0.000 0.480 73 Q N -0.236 119.760 119.800 0.326 0.000 2.096 73 Q HA -0.270 4.076 4.340 0.011 0.000 0.204 73 Q C 2.190 178.297 176.000 0.177 0.000 0.982 73 Q CA 1.921 57.883 55.803 0.265 0.000 0.850 73 Q CB -0.843 28.037 28.738 0.235 0.000 0.901 73 Q HN 0.561 nan 8.270 nan 0.000 0.422 74 Y N -0.743 119.592 120.300 0.059 0.000 2.200 74 Y HA -0.118 4.438 4.550 0.010 0.000 0.290 74 Y C 1.750 177.648 175.900 -0.003 0.000 1.137 74 Y CA 1.543 59.652 58.100 0.015 0.000 1.163 74 Y CB -0.270 38.188 38.460 -0.002 0.000 0.988 74 Y HN -0.004 nan 8.280 nan 0.000 0.518 75 V N 1.402 121.250 119.914 -0.109 0.000 2.407 75 V HA -0.320 3.807 4.120 0.011 0.000 0.248 75 V C 2.488 178.490 176.094 -0.153 0.000 1.055 75 V CA 2.298 64.483 62.300 -0.192 0.000 1.049 75 V CB -0.852 31.006 31.823 0.059 0.000 0.662 75 V HN 0.546 nan 8.190 nan 0.000 0.455 76 Q N 0.101 119.878 119.800 -0.039 0.000 2.049 76 Q HA -0.207 4.140 4.340 0.011 0.000 0.198 76 Q C 2.373 178.332 176.000 -0.069 0.000 0.971 76 Q CA 1.618 57.408 55.803 -0.022 0.000 0.833 76 Q CB 0.012 28.778 28.738 0.047 0.000 0.896 76 Q HN 0.599 nan 8.270 nan 0.000 0.434 77 K N 0.288 120.638 120.400 -0.083 0.000 2.025 77 K HA -0.132 4.195 4.320 0.011 0.000 0.207 77 K C 1.839 178.349 176.600 -0.150 0.000 1.049 77 K CA 1.396 57.632 56.287 -0.086 0.000 0.933 77 K CB -0.183 32.289 32.500 -0.046 0.000 0.714 77 K HN 0.154 nan 8.250 nan 0.000 0.438 78 N N 0.922 119.437 118.700 -0.308 0.000 2.453 78 N HA -0.118 4.628 4.740 0.011 0.000 0.183 78 N C -0.484 174.856 175.510 -0.283 0.000 1.041 78 N CA 0.535 53.341 53.050 -0.407 0.000 0.900 78 N CB 0.131 38.066 38.487 -0.921 0.000 0.961 78 N HN 0.059 nan 8.380 nan 0.000 0.443 79 R N -1.920 118.459 120.500 -0.202 0.000 3.656 79 R HA -0.126 4.220 4.340 0.011 0.000 0.297 79 R C -0.067 176.184 176.300 -0.081 0.000 1.166 79 R CA 0.359 56.398 56.100 -0.101 0.000 0.799 79 R CB -2.063 28.212 30.300 -0.042 0.000 1.285 79 R HN 0.439 nan 8.270 nan 0.000 0.477 80 G N -0.477 108.229 108.800 -0.158 0.000 2.352 80 G HA2 0.393 4.360 3.960 0.011 0.000 0.302 80 G HA3 0.393 4.360 3.960 0.011 0.000 0.302 80 G C -1.580 173.253 174.900 -0.113 0.000 1.370 80 G CA -0.430 44.633 45.100 -0.061 0.000 0.918 80 G HN 0.154 nan 8.290 nan 0.000 0.610 81 I N 0.041 120.661 120.570 0.084 0.000 2.775 81 I HA 0.421 4.598 4.170 0.011 0.000 0.295 81 I C -1.249 175.018 176.117 0.251 0.000 1.287 81 I CA -0.927 60.468 61.300 0.158 0.000 1.029 81 I CB 2.067 40.130 38.000 0.105 0.000 1.282 81 I HN 0.543 nan 8.210 nan 0.000 0.426 82 D N 4.085 124.686 120.400 0.336 0.000 2.377 82 D HA 0.274 4.921 4.640 0.011 0.000 0.245 82 D C 0.031 176.424 176.300 0.154 0.000 1.196 82 D CA 0.132 54.286 54.000 0.258 0.000 0.962 82 D CB 1.449 42.457 40.800 0.347 0.000 1.127 82 D HN 0.591 nan 8.370 nan 0.000 0.471 83 S N 0.144 115.918 115.700 0.123 0.000 2.655 83 S HA 0.116 4.592 4.470 0.011 0.000 0.265 83 S C 1.014 175.672 174.600 0.097 0.000 1.240 83 S CA -0.581 57.670 58.200 0.085 0.000 0.986 83 S CB 1.500 64.740 63.200 0.067 0.000 0.985 83 S HN 0.333 nan 8.310 nan 0.000 0.562 84 E N 0.687 120.929 120.200 0.070 0.000 2.150 84 E HA -0.115 4.242 4.350 0.011 0.000 0.193 84 E C 1.377 178.039 176.600 0.103 0.000 0.985 84 E CA 0.950 57.398 56.400 0.081 0.000 0.814 84 E CB -0.437 29.300 29.700 0.062 0.000 0.752 84 E HN 0.684 nan 8.360 nan 0.000 0.466 85 D N -0.099 120.350 120.400 0.081 0.000 2.097 85 D HA -0.119 4.527 4.640 0.011 0.000 0.197 85 D C 1.631 177.974 176.300 0.072 0.000 0.984 85 D CA 1.371 55.413 54.000 0.069 0.000 0.826 85 D CB 0.110 40.940 40.800 0.049 0.000 0.973 85 D HN 0.154 nan 8.370 nan 0.000 0.460 86 A N -0.503 122.366 122.820 0.081 0.000 2.066 86 A HA -0.130 4.197 4.320 0.011 0.000 0.218 86 A C 0.531 178.183 177.584 0.113 0.000 1.157 86 A CA 0.783 52.861 52.037 0.068 0.000 0.670 86 A CB 0.017 19.051 19.000 0.057 0.000 0.804 86 A HN 0.267 nan 8.150 nan 0.000 0.453 87 Y N 0.392 120.711 120.300 0.032 0.000 2.520 87 Y HA 0.314 4.870 4.550 0.010 0.000 0.339 87 Y C -2.858 173.072 175.900 0.050 0.000 1.113 87 Y CA -3.480 54.645 58.100 0.041 0.000 1.255 87 Y CB 1.192 39.690 38.460 0.063 0.000 1.099 87 Y HN 0.078 nan 8.280 nan 0.000 0.628 88 P HA -0.009 nan 4.420 nan 0.000 0.269 88 P C -0.717 176.728 177.300 0.242 0.000 1.215 88 P CA 0.109 63.333 63.100 0.207 0.000 0.780 88 P CB 1.176 32.956 31.700 0.132 0.000 0.898 89 Y N 2.661 123.002 120.300 0.068 0.000 2.335 89 Y HA 0.177 4.733 4.550 0.010 0.000 0.331 89 Y C 1.263 177.199 175.900 0.061 0.000 1.094 89 Y CA 0.058 58.182 58.100 0.041 0.000 1.253 89 Y CB 0.672 39.157 38.460 0.042 0.000 1.203 89 Y HN 0.193 nan 8.280 nan 0.000 0.508 90 V N 2.205 121.870 119.914 -0.414 0.000 3.048 90 V HA 0.410 4.536 4.120 0.011 0.000 0.241 90 V C 1.230 176.975 176.094 -0.582 0.000 1.129 90 V CA 0.822 62.916 62.300 -0.344 0.000 1.128 90 V CB -0.011 31.720 31.823 -0.154 0.000 0.849 90 V HN 1.269 nan 8.190 nan 0.000 0.475 91 G N -0.526 107.652 108.800 -1.037 0.000 2.179 91 G HA2 -0.128 3.838 3.960 0.011 0.000 0.220 91 G HA3 -0.128 3.838 3.960 0.011 0.000 0.220 91 G C -0.043 174.694 174.900 -0.271 0.000 0.990 91 G CA 0.296 44.968 45.100 -0.713 0.000 0.646 91 G HN 0.701 nan 8.290 nan 0.000 0.517 92 Q N -0.336 119.326 119.800 -0.230 0.000 2.501 92 Q HA 0.470 4.817 4.340 0.011 0.000 0.288 92 Q C -0.590 175.370 176.000 -0.066 0.000 1.051 92 Q CA -0.786 54.958 55.803 -0.098 0.000 0.788 92 Q CB 1.158 29.854 28.738 -0.070 0.000 1.469 92 Q HN 0.434 nan 8.270 nan 0.000 0.416 93 E N 1.508 121.695 120.200 -0.022 0.000 2.366 93 E HA 0.134 4.491 4.350 0.011 0.000 0.266 93 E C -0.557 176.046 176.600 0.006 0.000 1.015 93 E CA 0.447 56.848 56.400 0.002 0.000 0.906 93 E CB 0.561 30.268 29.700 0.012 0.000 0.979 93 E HN 0.326 nan 8.360 nan 0.000 0.443 94 E N 1.107 121.322 120.200 0.026 0.000 2.433 94 E HA 0.450 4.807 4.350 0.011 0.000 0.278 94 E C -0.998 175.638 176.600 0.061 0.000 0.976 94 E CA -1.036 55.386 56.400 0.037 0.000 0.793 94 E CB 1.021 30.747 29.700 0.043 0.000 1.311 94 E HN 0.193 nan 8.360 nan 0.000 0.460 95 S N 0.270 116.003 115.700 0.055 0.000 2.573 95 S HA -0.012 4.465 4.470 0.011 0.000 0.277 95 S C 0.134 174.803 174.600 0.114 0.000 1.346 95 S CA -0.689 57.550 58.200 0.065 0.000 1.034 95 S CB 0.656 63.882 63.200 0.043 0.000 0.879 95 S HN 0.623 nan 8.310 nan 0.000 0.528 96 c N 3.775 122.452 118.600 0.129 0.000 2.651 96 c HA 0.260 4.837 4.570 0.011 0.000 0.410 96 c C 0.801 175.003 174.090 0.186 0.000 1.372 96 c CA -0.067 56.390 56.329 0.213 0.000 1.707 96 c CB -1.827 40.799 42.510 0.193 0.000 2.501 96 c HN 0.827 nan 8.230 nan 0.000 0.598 97 M N 6.482 126.210 119.600 0.213 0.000 2.785 97 M HA 0.152 4.638 4.480 0.011 0.000 0.374 97 M C -0.374 175.856 176.300 -0.117 0.000 1.221 97 M CA -0.373 54.879 55.300 -0.081 0.000 0.912 97 M CB 0.019 32.414 32.600 -0.342 0.000 1.355 97 M HN 0.798 nan 8.290 nan 0.000 0.513 98 Y N 2.061 122.501 120.300 0.233 0.000 2.729 98 Y HA 0.127 4.684 4.550 0.011 0.000 0.331 98 Y C -0.214 175.752 175.900 0.111 0.000 1.208 98 Y CA 0.220 58.505 58.100 0.309 0.000 1.521 98 Y CB 0.188 38.843 38.460 0.323 0.000 1.233 98 Y HN 0.268 nan 8.280 nan 0.000 0.539 99 N N 7.880 126.211 118.700 -0.616 0.000 2.407 99 N HA 0.402 5.148 4.740 0.011 0.000 0.277 99 N C -2.435 172.634 175.510 -0.735 0.000 0.995 99 N CA -2.656 50.057 53.050 -0.562 0.000 0.903 99 N CB 2.029 40.348 38.487 -0.281 0.000 1.218 99 N HN 0.287 nan 8.380 nan 0.000 0.487 100 P HA -0.062 nan 4.420 nan 0.000 0.222 100 P C 0.896 178.122 177.300 -0.124 0.000 1.147 100 P CA 1.153 64.073 63.100 -0.299 0.000 0.790 100 P CB 0.069 31.718 31.700 -0.084 0.000 0.780 101 T N -4.487 109.997 114.554 -0.118 0.000 3.113 101 T HA 0.061 4.418 4.350 0.011 0.000 0.263 101 T C 1.638 176.312 174.700 -0.043 0.000 1.143 101 T CA 0.957 63.022 62.100 -0.059 0.000 1.090 101 T CB -1.048 67.790 68.868 -0.050 0.000 0.922 101 T HN 0.120 nan 8.240 nan 0.000 0.521 102 G N 0.497 109.260 108.800 -0.063 0.000 3.502 102 G HA2 0.192 4.158 3.960 0.011 0.000 0.267 102 G HA3 0.192 4.158 3.960 0.011 0.000 0.267 102 G C 0.173 175.096 174.900 0.038 0.000 1.090 102 G CA -0.685 44.407 45.100 -0.013 0.000 0.795 102 G HN 0.506 nan 8.290 nan 0.000 0.535 103 K N 1.200 121.628 120.400 0.047 0.000 2.419 103 K HA 0.298 4.625 4.320 0.011 0.000 0.282 103 K C 1.077 177.729 176.600 0.086 0.000 1.056 103 K CA 0.233 56.592 56.287 0.120 0.000 1.035 103 K CB 0.795 33.372 32.500 0.129 0.000 0.921 103 K HN 0.058 nan 8.250 nan 0.000 0.472 104 A N 3.665 126.542 122.820 0.095 0.000 2.197 104 A HA 0.371 4.698 4.320 0.011 0.000 0.210 104 A C 0.209 177.824 177.584 0.051 0.000 1.180 104 A CA 0.726 52.801 52.037 0.063 0.000 0.846 104 A CB 0.309 19.345 19.000 0.060 0.000 0.884 104 A HN 0.774 nan 8.150 nan 0.000 0.487 105 A N -0.909 121.948 122.820 0.061 0.000 2.566 105 A HA 0.657 4.984 4.320 0.011 0.000 0.290 105 A C -1.257 176.352 177.584 0.041 0.000 1.071 105 A CA -0.716 51.346 52.037 0.043 0.000 0.658 105 A CB 0.760 19.781 19.000 0.035 0.000 1.285 105 A HN 0.100 nan 8.150 nan 0.000 0.427 106 K N -0.838 119.577 120.400 0.025 0.000 2.444 106 K HA 0.715 5.041 4.320 0.011 0.000 0.252 106 K C -1.414 175.193 176.600 0.011 0.000 0.993 106 K CA -0.550 55.744 56.287 0.012 0.000 0.847 106 K CB 2.281 34.785 32.500 0.006 0.000 1.340 106 K HN 0.830 nan 8.250 nan 0.000 0.446 107 C N 0.494 119.799 119.300 0.007 0.000 2.712 107 C HA 0.500 4.967 4.460 0.011 0.000 0.308 107 C C -0.005 174.986 174.990 0.002 0.000 1.201 107 C CA -0.525 58.501 59.018 0.013 0.000 1.554 107 C CB 0.891 28.665 27.740 0.057 0.000 2.117 107 C HN 0.939 nan 8.230 nan 0.000 0.480 108 R N 2.596 123.091 120.500 -0.009 0.000 2.577 108 R HA 0.474 4.821 4.340 0.011 0.000 0.344 108 R C 0.686 176.962 176.300 -0.041 0.000 1.037 108 R CA 0.573 56.661 56.100 -0.021 0.000 1.102 108 R CB 0.687 30.973 30.300 -0.023 0.000 1.313 108 R HN 1.141 nan 8.270 nan 0.000 0.561 109 G N 0.939 109.729 108.800 -0.017 0.000 2.306 109 G HA2 -0.127 3.839 3.960 0.011 0.000 0.262 109 G HA3 -0.127 3.839 3.960 0.011 0.000 0.262 109 G C -1.710 173.181 174.900 -0.015 0.000 1.263 109 G CA -0.634 44.437 45.100 -0.048 0.000 1.088 109 G HN 0.200 nan 8.290 nan 0.000 0.489 110 Y N -1.817 118.396 120.300 -0.145 0.000 2.609 110 Y HA 0.920 5.476 4.550 0.011 0.000 0.336 110 Y C -0.685 175.000 175.900 -0.357 0.000 1.129 110 Y CA -1.546 56.384 58.100 -0.284 0.000 1.040 110 Y CB 1.388 39.794 38.460 -0.090 0.000 1.310 110 Y HN 0.713 nan 8.280 nan 0.000 0.460 111 R N 1.618 121.817 120.500 -0.502 0.000 2.670 111 R HA 0.447 4.793 4.340 0.011 0.000 0.289 111 R C -1.549 174.497 176.300 -0.423 0.000 0.965 111 R CA -0.804 54.909 56.100 -0.645 0.000 0.899 111 R CB 2.129 31.657 30.300 -1.287 0.000 1.173 111 R HN 1.060 nan 8.270 nan 0.000 0.456 112 E N 2.659 122.765 120.200 -0.157 0.000 2.151 112 E HA 0.281 4.637 4.350 0.011 0.000 0.275 112 E C -0.394 176.203 176.600 -0.006 0.000 0.936 112 E CA -0.842 55.539 56.400 -0.032 0.000 0.777 112 E CB 1.544 31.265 29.700 0.036 0.000 1.108 112 E HN 0.293 nan 8.360 nan 0.000 0.401 113 I N 5.249 125.851 120.570 0.053 0.000 2.556 113 I HA 0.067 4.244 4.170 0.011 0.000 0.284 113 I C -2.088 174.055 176.117 0.043 0.000 1.114 113 I CA -2.108 59.245 61.300 0.087 0.000 1.418 113 I CB -0.087 37.983 38.000 0.116 0.000 1.394 113 I HN 0.333 nan 8.210 nan 0.000 0.552 114 P HA -0.090 nan 4.420 nan 0.000 0.255 114 P C -0.136 177.177 177.300 0.022 0.000 1.161 114 P CA 0.090 63.206 63.100 0.027 0.000 0.768 114 P CB 0.165 31.884 31.700 0.032 0.000 0.746 115 E N 3.105 123.311 120.200 0.010 0.000 2.568 115 E HA 0.021 4.378 4.350 0.011 0.000 0.262 115 E C 1.299 177.910 176.600 0.017 0.000 0.961 115 E CA 0.932 57.335 56.400 0.006 0.000 0.945 115 E CB -0.313 29.384 29.700 -0.005 0.000 0.924 115 E HN 0.773 nan 8.360 nan 0.000 0.467 116 G N 4.008 112.820 108.800 0.021 0.000 2.189 116 G HA2 -0.322 3.645 3.960 0.011 0.000 0.267 116 G HA3 -0.322 3.645 3.960 0.011 0.000 0.267 116 G C 0.229 175.159 174.900 0.051 0.000 0.975 116 G CA 0.491 45.612 45.100 0.036 0.000 0.644 116 G HN 0.619 nan 8.290 nan 0.000 0.537 117 N N 0.941 119.671 118.700 0.050 0.000 2.589 117 N HA 0.341 5.088 4.740 0.011 0.000 0.232 117 N C 1.264 176.830 175.510 0.094 0.000 1.015 117 N CA -0.059 53.029 53.050 0.063 0.000 0.931 117 N CB 0.506 39.023 38.487 0.049 0.000 1.150 117 N HN 0.510 nan 8.380 nan 0.000 0.512 118 E N 2.179 122.461 120.200 0.136 0.000 2.072 118 E HA -0.161 4.196 4.350 0.011 0.000 0.191 118 E C 0.943 177.676 176.600 0.223 0.000 0.985 118 E CA 1.168 57.722 56.400 0.256 0.000 0.801 118 E CB 0.300 30.193 29.700 0.321 0.000 0.750 118 E HN 0.586 nan 8.360 nan 0.000 0.452 119 K N 0.810 121.271 120.400 0.101 0.000 2.103 119 K HA -0.132 4.195 4.320 0.011 0.000 0.207 119 K C 2.198 178.829 176.600 0.053 0.000 1.048 119 K CA 1.191 57.499 56.287 0.036 0.000 0.930 119 K CB -0.163 32.344 32.500 0.012 0.000 0.716 119 K HN 0.040 nan 8.250 nan 0.000 0.444 120 A N 1.535 124.399 122.820 0.073 0.000 1.902 120 A HA -0.143 4.184 4.320 0.011 0.000 0.217 120 A C 2.134 179.775 177.584 0.096 0.000 1.181 120 A CA 1.146 53.228 52.037 0.075 0.000 0.623 120 A CB -0.513 18.529 19.000 0.071 0.000 0.818 120 A HN 0.240 nan 8.150 nan 0.000 0.443 121 L N 0.141 121.433 121.223 0.115 0.000 2.083 121 L HA -0.126 4.221 4.340 0.011 0.000 0.209 121 L C 2.252 179.225 176.870 0.172 0.000 1.083 121 L CA 2.629 57.522 54.840 0.089 0.000 0.752 121 L CB -0.591 41.444 42.059 -0.041 0.000 0.899 121 L HN 0.493 nan 8.230 nan 0.000 0.433 122 K N -0.756 119.794 120.400 0.250 0.000 2.026 122 K HA -0.174 4.153 4.320 0.011 0.000 0.208 122 K C 2.164 178.773 176.600 0.015 0.000 1.048 122 K CA 1.319 57.627 56.287 0.034 0.000 0.929 122 K CB -0.094 32.224 32.500 -0.302 0.000 0.713 122 K HN 0.293 nan 8.250 nan 0.000 0.439 123 R N 0.264 120.779 120.500 0.026 0.000 2.096 123 R HA -0.098 4.249 4.340 0.011 0.000 0.235 123 R C 2.390 178.718 176.300 0.047 0.000 1.127 123 R CA 1.224 57.349 56.100 0.041 0.000 0.968 123 R CB -0.665 29.657 30.300 0.036 0.000 0.861 123 R HN 0.301 nan 8.270 nan 0.000 0.440 124 A N 1.208 124.052 122.820 0.040 0.000 1.877 124 A HA -0.098 4.228 4.320 0.011 0.000 0.216 124 A C 2.539 180.065 177.584 -0.096 0.000 1.186 124 A CA 1.541 53.538 52.037 -0.065 0.000 0.620 124 A CB -0.599 18.405 19.000 0.006 0.000 0.822 124 A HN 0.096 nan 8.150 nan 0.000 0.443 125 V N -0.057 119.902 119.914 0.075 0.000 2.295 125 V HA -0.246 3.880 4.120 0.011 0.000 0.246 125 V C 3.076 179.343 176.094 0.288 0.000 1.049 125 V CA 1.975 64.389 62.300 0.190 0.000 1.024 125 V CB -1.363 30.732 31.823 0.453 0.000 0.648 125 V HN 0.615 nan 8.190 nan 0.000 0.447 126 A N 0.308 123.331 122.820 0.339 0.000 1.940 126 A HA -0.209 4.118 4.320 0.011 0.000 0.219 126 A C 2.276 179.960 177.584 0.166 0.000 1.176 126 A CA 1.791 54.001 52.037 0.290 0.000 0.631 126 A CB -0.334 18.834 19.000 0.280 0.000 0.814 126 A HN 0.503 nan 8.150 nan 0.000 0.446 127 R N -1.265 119.281 120.500 0.077 0.000 2.206 127 R HA 0.197 4.544 4.340 0.011 0.000 0.198 127 R C 1.720 177.995 176.300 -0.042 0.000 0.986 127 R CA 1.101 57.214 56.100 0.022 0.000 1.029 127 R CB -0.871 29.429 30.300 -0.000 0.000 0.966 127 R HN 0.442 nan 8.270 nan 0.000 0.487 128 V N -0.503 119.318 119.914 -0.155 0.000 2.690 128 V HA 0.347 4.473 4.120 0.011 0.000 0.240 128 V C 1.219 177.125 176.094 -0.314 0.000 1.078 128 V CA 1.301 63.423 62.300 -0.297 0.000 1.102 128 V CB 0.080 31.472 31.823 -0.719 0.000 0.800 128 V HN 0.571 nan 8.190 nan 0.000 0.479 129 G N -0.294 108.235 108.800 -0.452 0.000 2.280 129 G HA2 0.001 3.968 3.960 0.011 0.000 0.277 129 G HA3 0.001 3.968 3.960 0.011 0.000 0.277 129 G C -3.157 171.363 174.900 -0.634 0.000 1.288 129 G CA -0.732 43.704 45.100 -1.106 0.000 1.075 129 G HN 0.133 nan 8.290 nan 0.000 0.480 130 P HA 0.383 nan 4.420 nan 0.000 0.264 130 P C -0.269 176.998 177.300 -0.055 0.000 1.183 130 P CA 0.044 63.067 63.100 -0.128 0.000 0.763 130 P CB 0.970 32.650 31.700 -0.033 0.000 0.807 131 V N 3.384 123.303 119.914 0.009 0.000 2.540 131 V HA 0.222 4.348 4.120 0.011 0.000 0.302 131 V C 0.098 176.233 176.094 0.070 0.000 1.035 131 V CA -0.511 61.822 62.300 0.055 0.000 0.873 131 V CB 2.059 33.903 31.823 0.035 0.000 0.992 131 V HN 0.397 nan 8.190 nan 0.000 0.428 132 S N 3.711 119.502 115.700 0.151 0.000 2.488 132 S HA 0.464 4.941 4.470 0.011 0.000 0.278 132 S C -0.047 174.572 174.600 0.031 0.000 1.259 132 S CA -0.355 57.913 58.200 0.113 0.000 1.061 132 S CB 0.850 64.183 63.200 0.222 0.000 0.910 132 S HN 0.858 nan 8.310 nan 0.000 0.491 133 V N 0.243 120.129 119.914 -0.048 0.000 3.126 133 V HA 1.051 5.178 4.120 0.011 0.000 0.314 133 V C -0.480 175.550 176.094 -0.108 0.000 1.138 133 V CA -1.298 60.947 62.300 -0.093 0.000 1.034 133 V CB 1.673 33.397 31.823 -0.166 0.000 1.075 133 V HN 0.869 nan 8.190 nan 0.000 0.442 134 A N 2.811 125.573 122.820 -0.097 0.000 2.374 134 A HA 0.966 5.292 4.320 0.011 0.000 0.305 134 A C -0.639 176.892 177.584 -0.089 0.000 1.053 134 A CA -0.507 51.478 52.037 -0.088 0.000 0.726 134 A CB 1.233 20.216 19.000 -0.028 0.000 1.229 134 A HN 1.821 nan 8.150 nan 0.000 0.431 135 I N -1.658 118.846 120.570 -0.110 0.000 3.343 135 I HA 0.698 4.875 4.170 0.011 0.000 0.315 135 I C -1.056 174.999 176.117 -0.103 0.000 1.153 135 I CA -0.989 60.248 61.300 -0.106 0.000 0.952 135 I CB 1.966 39.870 38.000 -0.160 0.000 1.287 135 I HN 0.418 nan 8.210 nan 0.000 0.472 136 D N 1.680 122.016 120.400 -0.107 0.000 2.359 136 D HA 0.589 5.236 4.640 0.011 0.000 0.230 136 D C -0.025 176.123 176.300 -0.255 0.000 1.118 136 D CA -0.341 53.601 54.000 -0.097 0.000 0.844 136 D CB 1.696 42.479 40.800 -0.028 0.000 1.059 136 D HN 0.757 nan 8.370 nan 0.000 0.493 137 A N 2.849 125.495 122.820 -0.289 0.000 2.594 137 A HA 0.157 4.484 4.320 0.011 0.000 0.287 137 A C 1.495 179.012 177.584 -0.111 0.000 1.227 137 A CA 0.104 51.809 52.037 -0.552 0.000 0.952 137 A CB -0.104 18.569 19.000 -0.545 0.000 1.161 137 A HN 0.471 nan 8.150 nan 0.000 0.524 138 S N -0.651 115.025 115.700 -0.039 0.000 2.470 138 S HA 0.138 4.614 4.470 0.011 0.000 0.225 138 S C 0.495 175.146 174.600 0.085 0.000 1.006 138 S CA 0.059 58.276 58.200 0.028 0.000 0.934 138 S CB -0.462 62.747 63.200 0.014 0.000 0.778 138 S HN 0.239 nan 8.310 nan 0.000 0.517 139 L N 3.023 124.324 121.223 0.129 0.000 2.453 139 L HA 0.240 4.586 4.340 0.011 0.000 0.272 139 L C 1.645 178.665 176.870 0.249 0.000 1.182 139 L CA 0.548 55.505 54.840 0.195 0.000 0.858 139 L CB -0.046 42.167 42.059 0.256 0.000 1.120 139 L HN 0.155 nan 8.230 nan 0.000 0.474 140 T N 0.343 115.030 114.554 0.223 0.000 2.759 140 T HA -0.182 4.175 4.350 0.011 0.000 0.269 140 T C 1.801 176.720 174.700 0.364 0.000 1.042 140 T CA 1.806 64.061 62.100 0.259 0.000 1.140 140 T CB -0.049 68.996 68.868 0.295 0.000 0.864 140 T HN 0.845 nan 8.240 nan 0.000 0.455 141 S N 0.969 116.892 115.700 0.373 0.000 2.402 141 S HA -0.061 4.416 4.470 0.011 0.000 0.229 141 S C 1.767 176.600 174.600 0.389 0.000 1.021 141 S CA 0.593 59.049 58.200 0.427 0.000 0.974 141 S CB -0.739 62.746 63.200 0.474 0.000 0.800 141 S HN 0.528 nan 8.310 nan 0.000 0.484 142 F N 2.646 122.677 119.950 0.135 0.000 2.149 142 F HA 0.073 4.607 4.527 0.011 0.000 0.294 142 F C 2.548 178.491 175.800 0.238 0.000 1.095 142 F CA 1.272 59.157 58.000 -0.191 0.000 1.276 142 F CB -0.465 38.348 39.000 -0.312 0.000 1.023 142 F HN 0.133 nan 8.300 nan 0.000 0.480 143 Q N -1.097 118.926 119.800 0.370 0.000 2.291 143 Q HA -0.136 4.211 4.340 0.011 0.000 0.205 143 Q C 1.168 177.258 176.000 0.150 0.000 0.970 143 Q CA 1.033 57.043 55.803 0.345 0.000 0.876 143 Q CB -0.256 28.492 28.738 0.016 0.000 0.935 143 Q HN 0.422 nan 8.270 nan 0.000 0.455 144 F N -0.625 119.464 119.950 0.231 0.000 2.641 144 F HA 0.115 4.649 4.527 0.011 0.000 0.302 144 F C 0.412 176.218 175.800 0.011 0.000 1.098 144 F CA -1.125 56.937 58.000 0.104 0.000 1.318 144 F CB -0.181 38.864 39.000 0.074 0.000 1.035 144 F HN 0.027 nan 8.300 nan 0.000 0.551 145 Y N 1.185 121.468 120.300 -0.028 0.000 2.683 145 Y HA 0.154 4.711 4.550 0.010 0.000 0.340 145 Y C 1.339 177.056 175.900 -0.304 0.000 1.245 145 Y CA 0.261 58.262 58.100 -0.164 0.000 1.485 145 Y CB 0.888 39.161 38.460 -0.312 0.000 1.328 145 Y HN 0.118 nan 8.280 nan 0.000 0.603 146 S N 2.291 117.429 115.700 -0.937 0.000 2.761 146 S HA 0.243 4.719 4.470 0.011 0.000 0.273 146 S C -0.433 173.684 174.600 -0.805 0.000 1.073 146 S CA 0.024 57.839 58.200 -0.641 0.000 1.048 146 S CB 0.184 63.190 63.200 -0.322 0.000 0.955 146 S HN 0.739 nan 8.310 nan 0.000 0.500 147 K N -0.029 119.698 120.400 -1.122 0.000 2.578 147 K HA 0.655 4.981 4.320 0.011 0.000 0.287 147 K C -0.000 176.325 176.600 -0.457 0.000 1.010 147 K CA -0.390 55.540 56.287 -0.595 0.000 0.889 147 K CB 0.965 33.304 32.500 -0.267 0.000 1.514 147 K HN 0.976 nan 8.250 nan 0.000 0.424 148 G N -0.348 108.402 108.800 -0.082 0.000 2.710 148 G HA2 -0.089 3.878 3.960 0.011 0.000 0.668 148 G HA3 -0.089 3.878 3.960 0.011 0.000 0.668 148 G C -1.254 173.804 174.900 0.264 0.000 1.320 148 G CA -0.509 44.630 45.100 0.064 0.000 0.860 148 G HN 0.752 nan 8.290 nan 0.000 0.538 149 V N 1.707 121.755 119.914 0.223 0.000 2.304 149 V HA 0.367 4.493 4.120 0.011 0.000 0.262 149 V C 0.523 176.825 176.094 0.347 0.000 1.061 149 V CA -0.350 62.108 62.300 0.263 0.000 0.872 149 V CB 0.349 32.290 31.823 0.197 0.000 1.077 149 V HN 0.881 nan 8.190 nan 0.000 0.480 150 Y N 5.958 126.481 120.300 0.372 0.000 2.904 150 Y HA 0.215 4.772 4.550 0.011 0.000 0.336 150 Y C -0.595 175.538 175.900 0.387 0.000 1.263 150 Y CA 0.317 58.647 58.100 0.382 0.000 1.547 150 Y CB 0.043 38.717 38.460 0.356 0.000 1.272 150 Y HN 0.618 nan 8.280 nan 0.000 0.596 151 Y N 5.231 125.064 120.300 -0.780 0.000 2.465 151 Y HA 0.368 4.924 4.550 0.011 0.000 0.323 151 Y C -2.113 173.478 175.900 -0.515 0.000 1.191 151 Y CA -1.231 56.526 58.100 -0.572 0.000 1.082 151 Y CB 1.237 39.598 38.460 -0.165 0.000 1.334 151 Y HN 0.729 nan 8.280 nan 0.000 0.449 152 D N 3.676 123.330 120.400 -1.243 0.000 2.927 152 D HA 0.181 4.828 4.640 0.011 0.000 0.219 152 D C 0.120 176.002 176.300 -0.696 0.000 1.248 152 D CA -0.333 53.254 54.000 -0.688 0.000 0.861 152 D CB 1.839 42.497 40.800 -0.236 0.000 1.677 152 D HN 0.724 nan 8.370 nan 0.000 0.511 153 E N 0.480 120.440 120.200 -0.401 0.000 2.268 153 E HA -0.034 4.323 4.350 0.011 0.000 0.195 153 E C 1.169 177.716 176.600 -0.088 0.000 0.995 153 E CA 0.926 57.216 56.400 -0.184 0.000 0.836 153 E CB -0.121 29.564 29.700 -0.025 0.000 0.763 153 E HN 0.141 nan 8.360 nan 0.000 0.491 154 S N -0.401 115.261 115.700 -0.063 0.000 2.522 154 S HA 0.020 4.496 4.470 0.011 0.000 0.227 154 S C 0.621 175.229 174.600 0.012 0.000 0.986 154 S CA -0.039 58.160 58.200 -0.002 0.000 0.929 154 S CB -0.370 62.848 63.200 0.031 0.000 0.769 154 S HN 0.432 nan 8.310 nan 0.000 0.529 155 c N 3.726 122.322 118.600 -0.007 0.000 2.596 155 c HA 0.147 4.724 4.570 0.011 0.000 0.414 155 c C 0.633 174.740 174.090 0.029 0.000 1.396 155 c CA -0.435 55.915 56.329 0.036 0.000 1.698 155 c CB -0.962 41.578 42.510 0.051 0.000 2.572 155 c HN 0.401 nan 8.230 nan 0.000 0.604 156 N N 1.864 120.584 118.700 0.033 0.000 2.501 156 N HA 0.150 4.896 4.740 0.011 0.000 0.245 156 N C 0.874 176.400 175.510 0.027 0.000 0.974 156 N CA -0.036 53.031 53.050 0.028 0.000 0.941 156 N CB 1.310 39.811 38.487 0.024 0.000 1.122 156 N HN 0.750 nan 8.380 nan 0.000 0.507 157 S N 1.522 117.242 115.700 0.034 0.000 2.584 157 S HA -0.060 4.416 4.470 0.011 0.000 0.240 157 S C 0.340 174.952 174.600 0.021 0.000 0.975 157 S CA 0.682 58.901 58.200 0.032 0.000 0.949 157 S CB 0.038 63.264 63.200 0.043 0.000 0.761 157 S HN 0.563 nan 8.310 nan 0.000 0.536 158 D N 0.796 121.208 120.400 0.019 0.000 2.398 158 D HA 0.112 4.758 4.640 0.011 0.000 0.210 158 D C -0.158 176.150 176.300 0.014 0.000 1.094 158 D CA -0.019 53.990 54.000 0.015 0.000 0.839 158 D CB -0.079 40.730 40.800 0.015 0.000 0.963 158 D HN 0.312 nan 8.370 nan 0.000 0.506 159 N N 1.584 120.292 118.700 0.013 0.000 2.817 159 N HA 0.171 4.917 4.740 0.011 0.000 0.234 159 N C -0.991 174.522 175.510 0.004 0.000 1.066 159 N CA -0.171 52.885 53.050 0.010 0.000 0.926 159 N CB 0.251 38.745 38.487 0.010 0.000 1.176 159 N HN 0.008 nan 8.380 nan 0.000 0.506 160 L N 3.165 124.393 121.223 0.009 0.000 2.288 160 L HA 0.320 4.666 4.340 0.011 0.000 0.283 160 L C 0.663 177.542 176.870 0.016 0.000 1.072 160 L CA -0.489 54.355 54.840 0.006 0.000 0.862 160 L CB 0.294 42.363 42.059 0.016 0.000 1.245 160 L HN 0.439 nan 8.230 nan 0.000 0.432 161 N N -0.154 118.553 118.700 0.012 0.000 2.184 161 N HA 0.051 4.797 4.740 0.011 0.000 0.206 161 N C -0.092 175.479 175.510 0.102 0.000 1.151 161 N CA -0.310 52.760 53.050 0.034 0.000 0.878 161 N CB 0.305 38.800 38.487 0.014 0.000 1.014 161 N HN 0.491 nan 8.380 nan 0.000 0.512 162 H N -0.069 118.962 119.070 -0.065 0.000 3.026 162 H HA 0.676 5.238 4.556 0.011 0.000 0.352 162 H C -1.659 173.608 175.328 -0.102 0.000 1.090 162 H CA -1.118 54.885 56.048 -0.076 0.000 1.268 162 H CB 1.351 31.028 29.762 -0.141 0.000 1.816 162 H HN 0.183 nan 8.280 nan 0.000 0.518 163 A N 4.258 126.930 122.820 -0.246 0.000 2.301 163 A HA 0.689 5.016 4.320 0.011 0.000 0.298 163 A C -0.679 176.578 177.584 -0.544 0.000 1.185 163 A CA -0.222 51.652 52.037 -0.272 0.000 0.830 163 A CB 0.630 19.601 19.000 -0.049 0.000 1.112 163 A HN 0.505 nan 8.150 nan 0.000 0.508 164 V N 2.065 121.742 119.914 -0.396 0.000 3.076 164 V HA 0.687 4.813 4.120 0.011 0.000 0.311 164 V C -1.530 174.449 176.094 -0.192 0.000 1.346 164 V CA -0.636 61.434 62.300 -0.384 0.000 1.056 164 V CB 2.316 33.871 31.823 -0.448 0.000 1.093 164 V HN 0.939 nan 8.190 nan 0.000 0.468 165 L N 1.742 122.878 121.223 -0.146 0.000 2.381 165 L HA 0.885 5.232 4.340 0.011 0.000 0.274 165 L C -0.131 176.740 176.870 0.001 0.000 0.988 165 L CA -0.126 54.685 54.840 -0.049 0.000 0.824 165 L CB 1.469 43.520 42.059 -0.013 0.000 1.263 165 L HN 0.741 nan 8.230 nan 0.000 0.410 166 A N 4.510 127.333 122.820 0.006 0.000 2.310 166 A HA 0.476 4.803 4.320 0.011 0.000 0.300 166 A C 0.493 178.168 177.584 0.151 0.000 1.269 166 A CA -0.285 51.785 52.037 0.054 0.000 0.909 166 A CB 0.665 19.613 19.000 -0.088 0.000 1.144 166 A HN 0.676 nan 8.150 nan 0.000 0.540 167 V N 2.562 122.618 119.914 0.237 0.000 3.647 167 V HA 0.435 4.561 4.120 0.011 0.000 0.279 167 V C 1.198 177.488 176.094 0.328 0.000 1.314 167 V CA 1.532 63.998 62.300 0.277 0.000 1.125 167 V CB -0.402 31.610 31.823 0.316 0.000 0.907 167 V HN 1.370 nan 8.190 nan 0.000 0.434 168 G N -0.616 108.396 108.800 0.354 0.000 2.343 168 G HA2 0.318 4.285 3.960 0.011 0.000 0.289 168 G HA3 0.318 4.285 3.960 0.011 0.000 0.289 168 G C -1.638 173.491 174.900 0.382 0.000 1.295 168 G CA -0.072 45.180 45.100 0.253 0.000 0.869 168 G HN 0.311 nan 8.290 nan 0.000 0.522 169 Y N -2.499 117.892 120.300 0.151 0.000 2.705 169 Y HA 0.921 5.478 4.550 0.012 0.000 0.332 169 Y C 0.469 176.227 175.900 -0.236 0.000 1.221 169 Y CA -0.380 57.708 58.100 -0.021 0.000 1.059 169 Y CB 1.157 39.500 38.460 -0.195 0.000 1.298 169 Y HN 2.081 nan 8.280 nan 0.000 0.459 170 G N 0.226 108.779 108.800 -0.412 0.000 2.441 170 G HA2 0.405 4.372 3.960 0.011 0.000 0.225 170 G HA3 0.405 4.372 3.960 0.011 0.000 0.225 170 G C -2.344 172.178 174.900 -0.631 0.000 1.200 170 G CA -0.284 44.546 45.100 -0.449 0.000 0.947 170 G HN 1.071 nan 8.290 nan 0.000 0.484 171 I N -0.063 120.302 120.570 -0.341 0.000 2.692 171 I HA 0.530 4.707 4.170 0.011 0.000 0.293 171 I C 0.660 176.865 176.117 0.146 0.000 1.200 171 I CA -0.610 60.630 61.300 -0.098 0.000 1.036 171 I CB 2.332 40.289 38.000 -0.072 0.000 1.258 171 I HN 0.733 nan 8.210 nan 0.000 0.421 172 Q N 5.143 125.079 119.800 0.227 0.000 2.252 172 Q HA 0.294 4.641 4.340 0.011 0.000 0.195 172 Q C -0.436 175.608 176.000 0.073 0.000 0.974 172 Q CA 1.218 57.117 55.803 0.159 0.000 0.846 172 Q CB 0.491 29.310 28.738 0.135 0.000 0.943 172 Q HN 0.562 nan 8.270 nan 0.000 0.516 173 K N -0.864 119.571 120.400 0.058 0.000 3.088 173 K HA 0.380 4.707 4.320 0.011 0.000 0.193 173 K C -0.579 176.032 176.600 0.019 0.000 1.176 173 K CA 0.239 56.543 56.287 0.028 0.000 0.907 173 K CB 1.158 33.672 32.500 0.022 0.000 1.139 173 K HN 0.427 nan 8.250 nan 0.000 0.597 174 G N 1.072 109.878 108.800 0.011 0.000 2.212 174 G HA2 -0.269 3.698 3.960 0.011 0.000 0.266 174 G HA3 -0.269 3.698 3.960 0.011 0.000 0.266 174 G C -0.251 174.645 174.900 -0.006 0.000 0.978 174 G CA -0.115 44.982 45.100 -0.005 0.000 0.632 174 G HN 0.485 nan 8.290 nan 0.000 0.537 175 N N 1.193 119.907 118.700 0.022 0.000 2.437 175 N HA 0.368 5.114 4.740 0.011 0.000 0.259 175 N C 0.092 175.633 175.510 0.051 0.000 0.983 175 N CA -0.167 52.902 53.050 0.032 0.000 0.937 175 N CB 1.252 39.777 38.487 0.063 0.000 1.122 175 N HN 0.403 nan 8.380 nan 0.000 0.499 176 K N 1.940 122.320 120.400 -0.034 0.000 2.258 176 K HA 0.192 4.518 4.320 0.011 0.000 0.264 176 K C 0.371 176.928 176.600 -0.071 0.000 1.007 176 K CA -0.160 56.047 56.287 -0.134 0.000 0.941 176 K CB 0.606 32.989 32.500 -0.195 0.000 0.966 176 K HN 0.677 nan 8.250 nan 0.000 0.480 177 H N -1.015 117.974 119.070 -0.136 0.000 2.918 177 H HA 0.313 4.876 4.556 0.011 0.000 0.303 177 H C -1.547 173.715 175.328 -0.111 0.000 1.380 177 H CA -1.162 54.837 56.048 -0.081 0.000 1.134 177 H CB 0.706 30.514 29.762 0.076 0.000 1.842 177 H HN 0.605 nan 8.280 nan 0.000 0.533 178 W N 0.946 122.508 121.300 0.436 0.000 2.739 178 W HA 0.564 5.230 4.660 0.010 0.000 0.331 178 W C -0.474 176.265 176.519 0.367 0.000 1.049 178 W CA -0.909 56.651 57.345 0.359 0.000 1.234 178 W CB 1.780 31.385 29.460 0.242 0.000 1.404 178 W HN 0.307 nan 8.180 nan 0.000 0.477 179 I N 5.523 126.440 120.570 0.579 0.000 2.337 179 I HA 0.180 4.356 4.170 0.011 0.000 0.291 179 I C -0.258 176.074 176.117 0.360 0.000 1.046 179 I CA -0.430 61.093 61.300 0.372 0.000 1.324 179 I CB 0.112 38.266 38.000 0.257 0.000 1.409 179 I HN 0.137 nan 8.210 nan 0.000 0.494 180 I N 6.885 127.647 120.570 0.320 0.000 2.389 180 I HA 0.284 4.461 4.170 0.011 0.000 0.288 180 I C 0.126 176.355 176.117 0.187 0.000 0.999 180 I CA -0.721 60.706 61.300 0.212 0.000 1.129 180 I CB 1.529 39.609 38.000 0.134 0.000 1.288 180 I HN 0.579 nan 8.210 nan 0.000 0.444 181 K N 5.288 125.710 120.400 0.036 0.000 2.234 181 K HA 0.246 4.573 4.320 0.011 0.000 0.282 181 K C -0.292 176.081 176.600 -0.377 0.000 1.039 181 K CA -0.327 55.732 56.287 -0.380 0.000 0.928 181 K CB 0.938 33.302 32.500 -0.226 0.000 1.039 181 K HN 0.517 nan 8.250 nan 0.000 0.470 182 N N 0.643 119.058 118.700 -0.475 0.000 2.483 182 N HA 0.173 4.919 4.740 0.011 0.000 0.285 182 N C -0.599 174.622 175.510 -0.482 0.000 1.210 182 N CA -0.502 52.226 53.050 -0.537 0.000 0.931 182 N CB 1.731 39.770 38.487 -0.747 0.000 1.220 182 N HN 0.552 nan 8.380 nan 0.000 0.542 183 S N -0.043 115.331 115.700 -0.543 0.000 2.562 183 S HA 0.241 4.717 4.470 0.011 0.000 0.246 183 S C -0.059 174.411 174.600 -0.216 0.000 1.056 183 S CA -0.629 57.285 58.200 -0.476 0.000 1.042 183 S CB -0.481 62.360 63.200 -0.599 0.000 0.822 183 S HN 0.548 nan 8.310 nan 0.000 0.465 184 W N 1.983 123.083 121.300 -0.333 0.000 3.132 184 W HA 0.574 5.240 4.660 0.010 0.000 0.364 184 W C 1.074 177.530 176.519 -0.105 0.000 1.129 184 W CA -0.323 56.850 57.345 -0.286 0.000 1.815 184 W CB -0.507 28.632 29.460 -0.536 0.000 1.099 184 W HN 0.674 nan 8.180 nan 0.000 0.605 185 G N 1.504 110.356 108.800 0.087 0.000 2.697 185 G HA2 -0.221 3.746 3.960 0.011 0.000 0.686 185 G HA3 -0.221 3.746 3.960 0.011 0.000 0.686 185 G C 0.723 175.712 174.900 0.148 0.000 1.179 185 G CA -0.224 44.929 45.100 0.090 0.000 0.765 185 G HN 0.221 nan 8.290 nan 0.000 0.649 186 E N 0.229 120.493 120.200 0.106 0.000 2.401 186 E HA -0.130 4.227 4.350 0.011 0.000 0.199 186 E C 1.280 177.967 176.600 0.146 0.000 1.023 186 E CA 1.078 57.556 56.400 0.129 0.000 0.859 186 E CB -0.088 29.675 29.700 0.106 0.000 0.780 186 E HN 0.525 nan 8.360 nan 0.000 0.523 187 N N -0.200 118.591 118.700 0.151 0.000 2.412 187 N HA -0.026 4.720 4.740 0.011 0.000 0.184 187 N C -0.431 175.181 175.510 0.170 0.000 1.101 187 N CA 0.008 53.138 53.050 0.132 0.000 0.881 187 N CB 0.136 38.686 38.487 0.104 0.000 0.969 187 N HN 0.239 nan 8.380 nan 0.000 0.459 188 W N 1.342 122.694 121.300 0.086 0.000 2.381 188 W HA 0.398 5.064 4.660 0.009 0.000 0.329 188 W C 1.125 177.722 176.519 0.129 0.000 1.157 188 W CA 0.618 58.034 57.345 0.119 0.000 1.240 188 W CB 0.515 30.092 29.460 0.195 0.000 1.199 188 W HN 0.190 nan 8.180 nan 0.000 0.579 189 G N 3.617 111.671 108.800 -1.243 0.000 2.651 189 G HA2 -0.418 3.549 3.960 0.011 0.000 0.315 189 G HA3 -0.418 3.549 3.960 0.011 0.000 0.315 189 G C 0.013 174.761 174.900 -0.252 0.000 1.258 189 G CA 0.802 45.302 45.100 -0.999 0.000 1.002 189 G HN 0.829 nan 8.290 nan 0.000 0.551 190 N N 1.885 120.579 118.700 -0.010 0.000 2.949 190 N HA 0.357 5.103 4.740 0.011 0.000 0.243 190 N C -0.063 175.553 175.510 0.177 0.000 1.113 190 N CA 0.206 53.319 53.050 0.105 0.000 0.980 190 N CB -0.532 38.066 38.487 0.184 0.000 1.256 190 N HN 0.640 nan 8.380 nan 0.000 0.508 191 K N 1.311 121.795 120.400 0.140 0.000 3.150 191 K HA -0.207 4.120 4.320 0.011 0.000 0.267 191 K C 0.742 177.535 176.600 0.320 0.000 1.028 191 K CA 0.665 57.069 56.287 0.196 0.000 0.753 191 K CB -1.641 30.964 32.500 0.176 0.000 1.288 191 K HN 0.771 nan 8.250 nan 0.000 0.473 192 G N -1.726 107.238 108.800 0.272 0.000 2.225 192 G HA2 -0.352 3.615 3.960 0.011 0.000 0.254 192 G HA3 -0.352 3.615 3.960 0.011 0.000 0.254 192 G C -0.166 174.834 174.900 0.167 0.000 0.988 192 G CA 0.588 45.823 45.100 0.226 0.000 0.625 192 G HN 0.321 nan 8.290 nan 0.000 0.527 193 Y N -0.512 119.904 120.300 0.194 0.000 2.621 193 Y HA 0.829 5.384 4.550 0.009 0.000 0.334 193 Y C 0.393 176.289 175.900 -0.007 0.000 1.074 193 Y CA -1.110 57.075 58.100 0.142 0.000 1.149 193 Y CB 1.681 40.187 38.460 0.077 0.000 1.302 193 Y HN 0.298 nan 8.280 nan 0.000 0.501 194 I N 1.446 122.064 120.570 0.079 0.000 2.644 194 I HA 0.398 4.574 4.170 0.011 0.000 0.291 194 I C -2.113 173.930 176.117 -0.123 0.000 1.180 194 I CA -0.898 60.140 61.300 -0.437 0.000 1.040 194 I CB 1.185 38.805 38.000 -0.634 0.000 1.255 194 I HN 0.350 nan 8.210 nan 0.000 0.422 195 L N 7.785 128.944 121.223 -0.106 0.000 2.275 195 L HA 0.513 4.859 4.340 0.011 0.000 0.288 195 L C -0.298 176.693 176.870 0.201 0.000 1.046 195 L CA 0.114 54.973 54.840 0.032 0.000 0.805 195 L CB 1.168 43.100 42.059 -0.211 0.000 1.193 195 L HN 0.588 nan 8.230 nan 0.000 0.426 196 M N 2.678 122.493 119.600 0.358 0.000 2.294 196 M HA 0.543 5.030 4.480 0.011 0.000 0.335 196 M C 0.305 176.890 176.300 0.475 0.000 1.079 196 M CA -0.784 54.801 55.300 0.474 0.000 0.982 196 M CB 1.736 34.636 32.600 0.501 0.000 1.651 196 M HN 0.695 nan 8.290 nan 0.000 0.437 197 A N 3.585 126.645 122.820 0.401 0.000 2.600 197 A HA -0.024 4.302 4.320 0.011 0.000 0.244 197 A C 0.044 177.785 177.584 0.262 0.000 1.016 197 A CA 0.818 53.029 52.037 0.290 0.000 0.778 197 A CB -0.101 19.084 19.000 0.309 0.000 0.920 197 A HN 0.910 nan 8.150 nan 0.000 0.513 198 R N 2.579 123.100 120.500 0.035 0.000 2.732 198 R HA 0.422 4.768 4.340 0.011 0.000 0.278 198 R C 0.297 176.547 176.300 -0.083 0.000 0.976 198 R CA -0.334 55.666 56.100 -0.167 0.000 0.963 198 R CB 0.497 30.330 30.300 -0.777 0.000 1.150 198 R HN 0.831 nan 8.270 nan 0.000 0.478 199 N N 1.137 119.829 118.700 -0.013 0.000 2.863 199 N HA -0.167 4.580 4.740 0.011 0.000 0.245 199 N C -1.198 174.324 175.510 0.020 0.000 1.001 199 N CA 1.287 54.334 53.050 -0.006 0.000 0.901 199 N CB -0.676 37.765 38.487 -0.077 0.000 1.124 199 N HN 0.675 nan 8.380 nan 0.000 0.582 200 K N 1.573 122.009 120.400 0.061 0.000 2.765 200 K HA 0.176 4.503 4.320 0.011 0.000 0.246 200 K C 0.136 176.819 176.600 0.138 0.000 1.254 200 K CA -0.420 55.902 56.287 0.058 0.000 1.219 200 K CB -0.090 32.420 32.500 0.017 0.000 1.747 200 K HN 0.115 nan 8.250 nan 0.000 0.372 201 N N 2.149 120.910 118.700 0.102 0.000 2.721 201 N HA -0.244 4.502 4.740 0.011 0.000 0.249 201 N C -0.468 175.118 175.510 0.127 0.000 1.072 201 N CA 1.051 54.163 53.050 0.104 0.000 0.710 201 N CB -1.389 37.156 38.487 0.095 0.000 0.993 201 N HN 0.705 nan 8.380 nan 0.000 0.547 202 N N -1.933 116.862 118.700 0.158 0.000 2.726 202 N HA -0.199 4.547 4.740 0.011 0.000 0.253 202 N C -0.176 175.434 175.510 0.168 0.000 1.059 202 N CA 0.971 54.122 53.050 0.169 0.000 0.701 202 N CB -1.148 37.408 38.487 0.116 0.000 0.899 202 N HN 0.629 nan 8.380 nan 0.000 0.548 203 A N 0.751 123.705 122.820 0.224 0.000 2.548 203 A HA 0.371 4.697 4.320 0.011 0.000 0.247 203 A C 1.823 179.516 177.584 0.183 0.000 1.067 203 A CA 0.622 52.793 52.037 0.224 0.000 0.757 203 A CB -0.264 18.933 19.000 0.328 0.000 0.996 203 A HN 1.416 nan 8.150 nan 0.000 0.504 204 c N 0.606 119.282 118.600 0.127 0.000 4.400 204 c HA -0.169 4.408 4.570 0.011 0.000 0.275 204 c C 1.771 175.893 174.090 0.053 0.000 1.391 204 c CA 0.825 57.212 56.329 0.097 0.000 1.816 204 c CB -2.163 40.434 42.510 0.146 0.000 1.404 204 c HN 2.872 nan 8.230 nan 0.000 0.754 205 G N -0.788 108.048 108.800 0.060 0.000 2.143 205 G HA2 -0.295 3.671 3.960 0.011 0.000 0.249 205 G HA3 -0.295 3.671 3.960 0.011 0.000 0.249 205 G C 0.536 175.439 174.900 0.004 0.000 0.981 205 G CA 0.453 45.571 45.100 0.030 0.000 0.665 205 G HN 0.998 nan 8.290 nan 0.000 0.528 206 I N 0.870 121.449 120.570 0.014 0.000 2.227 206 I HA -0.138 4.038 4.170 0.011 0.000 0.250 206 I C 2.481 178.518 176.117 -0.133 0.000 1.087 206 I CA 3.087 64.343 61.300 -0.073 0.000 1.352 206 I CB -0.050 37.917 38.000 -0.055 0.000 1.043 206 I HN 0.781 nan 8.210 nan 0.000 0.425 207 A N -1.053 121.734 122.820 -0.054 0.000 2.465 207 A HA 0.214 4.540 4.320 0.011 0.000 0.255 207 A C 1.547 179.117 177.584 -0.023 0.000 1.274 207 A CA -0.032 51.975 52.037 -0.050 0.000 0.920 207 A CB -0.502 18.503 19.000 0.008 0.000 1.033 207 A HN 0.409 nan 8.150 nan 0.000 0.516 208 N N -0.489 118.198 118.700 -0.022 0.000 2.416 208 N HA 0.059 4.805 4.740 0.011 0.000 0.177 208 N C 0.101 175.591 175.510 -0.034 0.000 1.036 208 N CA 0.778 53.818 53.050 -0.017 0.000 0.901 208 N CB 0.287 38.769 38.487 -0.008 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.444 209 L N -0.008 121.189 121.223 -0.043 0.000 2.804 209 L HA 0.488 4.834 4.340 0.011 0.000 0.294 209 L C -0.827 176.017 176.870 -0.043 0.000 1.355 209 L CA -0.315 54.492 54.840 -0.055 0.000 0.749 209 L CB 0.293 42.319 42.059 -0.054 0.000 1.103 209 L HN -0.140 nan 8.230 nan 0.000 0.542 210 A N 0.460 123.264 122.820 -0.026 0.000 2.304 210 A HA 0.921 5.248 4.320 0.011 0.000 0.301 210 A C -0.076 177.546 177.584 0.064 0.000 1.132 210 A CA 0.329 52.370 52.037 0.007 0.000 0.819 210 A CB 0.799 19.790 19.000 -0.016 0.000 1.094 210 A HN 0.593 nan 8.150 nan 0.000 0.492 211 S N -0.186 115.600 115.700 0.144 0.000 2.567 211 S HA 0.789 5.266 4.470 0.011 0.000 0.270 211 S C -0.887 173.897 174.600 0.306 0.000 1.152 211 S CA -0.691 57.614 58.200 0.174 0.000 0.835 211 S CB 0.826 64.126 63.200 0.166 0.000 1.115 211 S HN 1.729 nan 8.310 nan 0.000 0.459 212 F N -1.341 118.640 119.950 0.051 0.000 2.601 212 F HA 0.930 5.463 4.527 0.011 0.000 0.309 212 F C -3.248 172.257 175.800 -0.491 0.000 1.089 212 F CA -2.369 55.519 58.000 -0.187 0.000 0.940 212 F CB 1.430 40.371 39.000 -0.099 0.000 1.273 212 F HN 0.481 nan 8.300 nan 0.000 0.450 213 P HA 0.314 nan 4.420 nan 0.000 0.279 213 P C -1.513 175.707 177.300 -0.132 0.000 1.252 213 P CA -0.507 62.204 63.100 -0.649 0.000 0.811 213 P CB 1.869 33.058 31.700 -0.851 0.000 1.035 214 K N 1.670 122.015 120.400 -0.093 0.000 2.130 214 K HA 0.598 4.924 4.320 0.011 0.000 0.268 214 K C 0.183 176.773 176.600 -0.016 0.000 0.983 214 K CA -0.481 55.804 56.287 -0.003 0.000 0.893 214 K CB 1.255 33.739 32.500 -0.027 0.000 1.066 214 K HN 0.506 nan 8.250 nan 0.000 0.450 215 M N 0.000 119.601 119.600 0.002 0.000 2.572 215 M HA 0.000 4.487 4.480 0.011 0.000 0.227 215 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 215 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411