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 1q6i_1_A DATA FIRST_RESID 15 DATA SEQUENCE AFKNDDQKSA YALGASLGRY XENSLKEQEK LGIKLDKDQL IAGVQDAFAD DATA SEQUENCE KSKLSDQEIE QTLQAFEARV KSSAQAKXEK DAADNEAKGK EYREKFAKEK DATA SEQUENCE GVKTSSTGLV YQVVEAGKGE APKDSDTVVV NYKGTLIDGK EFDNSYTRGE DATA SEQUENCE PLSFRLDGVI PGWTEGLKNI KKGGKIKLVI PPELAYGKAG VPGIPPNSTL DATA SEQUENCE VFDVELLDVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.303 177.584 -0.468 0.000 1.274 15 A CA 0.000 51.788 52.037 -0.415 0.000 0.836 15 A CB 0.000 18.782 19.000 -0.364 0.000 0.831 16 F N 1.524 121.422 119.950 -0.086 0.000 2.456 16 F HA 0.363 4.890 4.527 0.001 0.000 0.358 16 F C 1.549 177.328 175.800 -0.034 0.000 1.095 16 F CA -0.011 57.951 58.000 -0.063 0.000 1.216 16 F CB 0.913 39.870 39.000 -0.072 0.000 1.125 16 F HN 0.079 nan 8.300 nan 0.000 0.549 17 K N 1.744 122.230 120.400 0.143 0.000 2.284 17 K HA 0.102 4.422 4.320 0.001 0.000 0.198 17 K C -0.229 176.418 176.600 0.079 0.000 1.048 17 K CA 0.421 56.755 56.287 0.077 0.000 0.987 17 K CB -0.128 32.400 32.500 0.046 0.000 0.800 17 K HN 0.805 nan 8.250 nan 0.000 0.486 18 N N -1.092 117.667 118.700 0.098 0.000 2.823 18 N HA 0.022 4.763 4.740 0.001 0.000 0.251 18 N C -0.195 175.346 175.510 0.052 0.000 1.392 18 N CA -0.565 52.523 53.050 0.063 0.000 0.864 18 N CB 0.753 39.270 38.487 0.050 0.000 1.481 18 N HN -0.311 nan 8.380 nan 0.000 0.508 19 D N -0.532 119.884 120.400 0.027 0.000 2.104 19 D HA -0.156 4.484 4.640 0.001 0.000 0.194 19 D C 0.648 176.952 176.300 0.006 0.000 0.994 19 D CA 1.541 55.544 54.000 0.006 0.000 0.830 19 D CB -0.089 40.713 40.800 0.003 0.000 0.959 19 D HN 0.571 nan 8.370 nan 0.000 0.452 20 D N -0.341 120.071 120.400 0.021 0.000 2.221 20 D HA -0.144 4.497 4.640 0.001 0.000 0.204 20 D C 1.987 178.311 176.300 0.041 0.000 0.982 20 D CA 0.761 54.778 54.000 0.028 0.000 0.857 20 D CB -0.078 40.742 40.800 0.033 0.000 0.934 20 D HN 0.458 nan 8.370 nan 0.000 0.475 21 Q N -0.107 119.729 119.800 0.059 0.000 2.061 21 Q HA -0.010 4.330 4.340 0.001 0.000 0.195 21 Q C 2.128 178.124 176.000 -0.006 0.000 0.967 21 Q CA 0.680 56.547 55.803 0.107 0.000 0.829 21 Q CB 0.158 29.015 28.738 0.198 0.000 0.900 21 Q HN 0.059 nan 8.270 nan 0.000 0.450 22 K N 0.048 120.376 120.400 -0.121 0.000 2.057 22 K HA -0.077 4.244 4.320 0.001 0.000 0.206 22 K C 2.074 178.508 176.600 -0.276 0.000 1.050 22 K CA 1.492 57.509 56.287 -0.451 0.000 0.935 22 K CB 0.057 32.392 32.500 -0.275 0.000 0.715 22 K HN -0.006 nan 8.250 nan 0.000 0.439 23 S N 0.313 115.940 115.700 -0.122 0.000 2.402 23 S HA -0.071 4.400 4.470 0.001 0.000 0.229 23 S C 1.897 176.463 174.600 -0.057 0.000 1.021 23 S CA 0.941 59.095 58.200 -0.076 0.000 0.974 23 S CB -0.092 63.084 63.200 -0.040 0.000 0.800 23 S HN 0.500 nan 8.310 nan 0.000 0.484 24 A N 0.388 123.187 122.820 -0.034 0.000 1.898 24 A HA -0.073 4.247 4.320 0.001 0.000 0.216 24 A C 1.918 179.488 177.584 -0.024 0.000 1.181 24 A CA 1.264 53.296 52.037 -0.008 0.000 0.620 24 A CB -0.874 18.147 19.000 0.036 0.000 0.819 24 A HN 0.561 nan 8.150 nan 0.000 0.442 25 Y N 0.612 120.816 120.300 -0.160 0.000 2.145 25 Y HA -0.088 4.462 4.550 0.001 0.000 0.286 25 Y C 2.680 178.489 175.900 -0.151 0.000 1.145 25 Y CA 1.313 59.317 58.100 -0.159 0.000 1.148 25 Y CB -0.454 37.812 38.460 -0.322 0.000 0.981 25 Y HN 0.319 nan 8.280 nan 0.000 0.507 26 A N 0.455 123.264 122.820 -0.017 0.000 1.865 26 A HA -0.225 4.095 4.320 0.001 0.000 0.217 26 A C 2.372 179.906 177.584 -0.083 0.000 1.191 26 A CA 1.888 53.905 52.037 -0.033 0.000 0.623 26 A CB -1.315 17.656 19.000 -0.048 0.000 0.826 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 L N -0.769 120.405 121.223 -0.082 0.000 2.012 27 L HA -0.168 4.173 4.340 0.001 0.000 0.210 27 L C 2.663 179.465 176.870 -0.113 0.000 1.073 27 L CA 1.524 56.316 54.840 -0.079 0.000 0.748 27 L CB -0.701 41.324 42.059 -0.057 0.000 0.891 27 L HN 0.498 nan 8.230 nan 0.000 0.431 28 G N -1.079 107.621 108.800 -0.167 0.000 2.433 28 G HA2 -0.308 3.653 3.960 0.001 0.000 0.216 28 G HA3 -0.308 3.653 3.960 0.001 0.000 0.216 28 G C 1.652 176.414 174.900 -0.229 0.000 1.186 28 G CA 0.778 45.747 45.100 -0.218 0.000 0.779 28 G HN 0.552 nan 8.290 nan 0.000 0.543 29 A N 0.443 123.076 122.820 -0.311 0.000 1.940 29 A HA -0.065 4.255 4.320 0.001 0.000 0.219 29 A C 2.643 180.170 177.584 -0.095 0.000 1.176 29 A CA 2.464 54.365 52.037 -0.228 0.000 0.631 29 A CB -0.815 18.063 19.000 -0.203 0.000 0.814 29 A HN 0.453 nan 8.150 nan 0.000 0.446 30 S N -0.836 114.820 115.700 -0.074 0.000 2.383 30 S HA -0.047 4.423 4.470 0.001 0.000 0.227 30 S C 1.894 176.494 174.600 0.001 0.000 1.026 30 S CA 1.302 59.486 58.200 -0.026 0.000 0.981 30 S CB -0.418 62.763 63.200 -0.033 0.000 0.818 30 S HN 0.497 nan 8.310 nan 0.000 0.472 31 L N 0.558 121.764 121.223 -0.029 0.000 2.072 31 L HA 0.094 4.435 4.340 0.001 0.000 0.205 31 L C 2.809 179.721 176.870 0.069 0.000 1.079 31 L CA 1.134 55.980 54.840 0.009 0.000 0.752 31 L CB -0.856 41.178 42.059 -0.042 0.000 0.906 31 L HN 0.458 nan 8.230 nan 0.000 0.436 32 G N -0.090 108.706 108.800 -0.008 0.000 2.443 32 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 32 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 32 G C 1.678 176.583 174.900 0.007 0.000 1.131 32 G CA 0.732 45.824 45.100 -0.014 0.000 0.775 32 G HN 0.258 nan 8.290 nan 0.000 0.547 33 R N -0.565 119.947 120.500 0.020 0.000 2.090 33 R HA 0.007 4.347 4.340 0.001 0.000 0.228 33 R C 1.358 177.687 176.300 0.048 0.000 1.110 33 R CA 0.100 56.215 56.100 0.024 0.000 0.973 33 R CB -0.845 29.471 30.300 0.025 0.000 0.869 33 R HN 0.350 nan 8.270 nan 0.000 0.440 37 N N 0.659 119.288 118.700 -0.118 0.000 2.166 37 N HA -0.106 4.634 4.740 0.001 0.000 0.186 37 N C 1.680 177.101 175.510 -0.148 0.000 1.019 37 N CA 1.724 54.705 53.050 -0.115 0.000 0.856 37 N CB 0.076 38.503 38.487 -0.100 0.000 0.993 37 N HN 0.011 nan 8.380 nan 0.000 0.426 38 S N 0.902 116.455 115.700 -0.245 0.000 2.383 38 S HA -0.047 4.423 4.470 0.001 0.000 0.227 38 S C 1.863 176.412 174.600 -0.084 0.000 1.026 38 S CA 0.675 58.758 58.200 -0.195 0.000 0.981 38 S CB -0.247 62.778 63.200 -0.291 0.000 0.818 38 S HN 0.123 nan 8.310 nan 0.000 0.472 39 L N 1.678 122.856 121.223 -0.075 0.000 2.093 39 L HA 0.042 4.383 4.340 0.001 0.000 0.208 39 L C 2.307 179.167 176.870 -0.017 0.000 1.085 39 L CA 1.533 56.360 54.840 -0.023 0.000 0.755 39 L CB -0.516 41.525 42.059 -0.031 0.000 0.904 39 L HN 0.190 nan 8.230 nan 0.000 0.435 40 K N -0.756 119.623 120.400 -0.035 0.000 2.147 40 K HA -0.153 4.167 4.320 0.001 0.000 0.205 40 K C 1.909 178.496 176.600 -0.021 0.000 1.049 40 K CA 1.017 57.289 56.287 -0.025 0.000 0.936 40 K CB -0.017 32.466 32.500 -0.029 0.000 0.722 40 K HN 0.258 nan 8.250 nan 0.000 0.446 41 E N 0.902 121.084 120.200 -0.029 0.000 2.107 41 E HA -0.151 4.199 4.350 0.001 0.000 0.191 41 E C 1.992 178.582 176.600 -0.017 0.000 0.982 41 E CA 1.044 57.429 56.400 -0.026 0.000 0.809 41 E CB -0.028 29.651 29.700 -0.034 0.000 0.756 41 E HN 0.379 nan 8.360 nan 0.000 0.459 42 Q N 0.660 120.460 119.800 -0.001 0.000 2.124 42 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 42 Q C 2.167 178.174 176.000 0.011 0.000 0.977 42 Q CA 1.300 57.113 55.803 0.017 0.000 0.850 42 Q CB -0.069 28.722 28.738 0.087 0.000 0.901 42 Q HN 0.325 nan 8.270 nan 0.000 0.429 43 E N 1.210 121.416 120.200 0.010 0.000 2.118 43 E HA -0.231 4.120 4.350 0.001 0.000 0.195 43 E C 1.454 178.053 176.600 -0.003 0.000 0.992 43 E CA 1.027 57.430 56.400 0.006 0.000 0.804 43 E CB 0.131 29.832 29.700 0.002 0.000 0.741 43 E HN 0.201 nan 8.360 nan 0.000 0.458 44 K N -0.086 120.309 120.400 -0.009 0.000 2.281 44 K HA -0.095 4.225 4.320 0.001 0.000 0.203 44 K C 1.511 178.103 176.600 -0.015 0.000 1.046 44 K CA 0.771 57.051 56.287 -0.012 0.000 0.938 44 K CB 0.022 32.512 32.500 -0.016 0.000 0.737 44 K HN 0.223 nan 8.250 nan 0.000 0.458 45 L N -0.528 120.684 121.223 -0.017 0.000 2.685 45 L HA 0.217 4.558 4.340 0.001 0.000 0.233 45 L C 0.956 177.816 176.870 -0.017 0.000 1.173 45 L CA -0.017 54.809 54.840 -0.023 0.000 0.961 45 L CB 0.373 42.408 42.059 -0.039 0.000 1.217 45 L HN 0.327 nan 8.230 nan 0.000 0.478 46 G N 0.764 109.560 108.800 -0.007 0.000 2.184 46 G HA2 -0.294 3.667 3.960 0.001 0.000 0.264 46 G HA3 -0.294 3.667 3.960 0.001 0.000 0.264 46 G C 0.234 175.140 174.900 0.011 0.000 0.975 46 G CA -0.092 45.008 45.100 -0.000 0.000 0.642 46 G HN 0.327 nan 8.290 nan 0.000 0.536 47 I N 0.866 121.446 120.570 0.018 0.000 2.304 47 I HA 0.372 4.542 4.170 0.001 0.000 0.291 47 I C 0.081 176.236 176.117 0.064 0.000 1.018 47 I CA -0.286 61.045 61.300 0.051 0.000 1.260 47 I CB 1.308 39.344 38.000 0.060 0.000 1.390 47 I HN -0.045 nan 8.210 nan 0.000 0.475 48 K N 7.572 128.007 120.400 0.059 0.000 2.575 48 K HA 0.480 4.800 4.320 0.001 0.000 0.236 48 K C -0.796 175.826 176.600 0.037 0.000 0.976 48 K CA -0.542 55.769 56.287 0.040 0.000 0.985 48 K CB 1.640 34.153 32.500 0.021 0.000 1.198 48 K HN 0.501 nan 8.250 nan 0.000 0.464 49 L N 1.705 122.949 121.223 0.034 0.000 2.461 49 L HA 0.048 4.388 4.340 0.001 0.000 0.272 49 L C 0.653 177.511 176.870 -0.019 0.000 1.197 49 L CA -0.086 54.751 54.840 -0.005 0.000 0.836 49 L CB 0.354 42.379 42.059 -0.058 0.000 1.105 49 L HN 0.591 nan 8.230 nan 0.000 0.477 50 D N 2.477 122.859 120.400 -0.030 0.000 2.338 50 D HA 0.011 4.651 4.640 0.001 0.000 0.255 50 D C 0.666 176.945 176.300 -0.035 0.000 1.237 50 D CA 0.090 54.075 54.000 -0.025 0.000 0.883 50 D CB 0.974 41.760 40.800 -0.023 0.000 1.087 50 D HN 0.389 nan 8.370 nan 0.000 0.485 51 K N 2.529 122.912 120.400 -0.028 0.000 2.365 51 K HA -0.055 4.266 4.320 0.001 0.000 0.199 51 K C 0.826 177.408 176.600 -0.030 0.000 1.045 51 K CA 0.438 56.706 56.287 -0.032 0.000 0.962 51 K CB 0.528 33.013 32.500 -0.025 0.000 0.759 51 K HN 0.394 nan 8.250 nan 0.000 0.469 52 D N 0.975 121.360 120.400 -0.024 0.000 2.194 52 D HA -0.096 4.545 4.640 0.001 0.000 0.204 52 D C 1.943 178.229 176.300 -0.023 0.000 0.964 52 D CA 0.917 54.905 54.000 -0.020 0.000 0.846 52 D CB 0.193 40.984 40.800 -0.014 0.000 0.962 52 D HN 0.125 nan 8.370 nan 0.000 0.490 53 Q N 0.374 120.157 119.800 -0.029 0.000 2.187 53 Q HA 0.002 4.342 4.340 0.001 0.000 0.199 53 Q C 2.408 178.382 176.000 -0.042 0.000 0.957 53 Q CA 0.140 55.923 55.803 -0.033 0.000 0.857 53 Q CB -0.097 28.619 28.738 -0.037 0.000 0.929 53 Q HN 0.329 nan 8.270 nan 0.000 0.453 54 L N 0.089 121.282 121.223 -0.051 0.000 2.017 54 L HA -0.171 4.170 4.340 0.001 0.000 0.208 54 L C 2.037 178.880 176.870 -0.045 0.000 1.073 54 L CA 0.956 55.761 54.840 -0.058 0.000 0.745 54 L CB -0.141 41.879 42.059 -0.066 0.000 0.894 54 L HN 0.089 nan 8.230 nan 0.000 0.432 55 I N -0.249 120.297 120.570 -0.039 0.000 2.546 55 I HA -0.169 4.001 4.170 0.001 0.000 0.255 55 I C 2.487 178.587 176.117 -0.027 0.000 1.163 55 I CA 1.196 62.473 61.300 -0.038 0.000 1.457 55 I CB -0.479 37.499 38.000 -0.037 0.000 1.092 55 I HN 0.282 nan 8.210 nan 0.000 0.434 56 A N 0.043 122.851 122.820 -0.021 0.000 1.902 56 A HA -0.095 4.225 4.320 0.001 0.000 0.217 56 A C 2.457 180.038 177.584 -0.005 0.000 1.181 56 A CA 1.735 53.766 52.037 -0.010 0.000 0.623 56 A CB -1.433 17.561 19.000 -0.010 0.000 0.818 56 A HN 0.428 nan 8.150 nan 0.000 0.443 57 G N -0.687 108.105 108.800 -0.014 0.000 2.403 57 G HA2 -0.031 3.930 3.960 0.001 0.000 0.216 57 G HA3 -0.031 3.930 3.960 0.001 0.000 0.216 57 G C 1.495 176.400 174.900 0.008 0.000 1.154 57 G CA 1.081 46.177 45.100 -0.006 0.000 0.784 57 G HN 0.288 nan 8.290 nan 0.000 0.538 58 V N 0.818 120.727 119.914 -0.008 0.000 2.233 58 V HA -0.303 3.818 4.120 0.001 0.000 0.247 58 V C 2.944 179.053 176.094 0.026 0.000 1.050 58 V CA 2.463 64.756 62.300 -0.013 0.000 1.010 58 V CB -0.777 31.006 31.823 -0.066 0.000 0.637 58 V HN 0.444 nan 8.190 nan 0.000 0.444 59 Q N -0.485 119.325 119.800 0.016 0.000 2.050 59 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 59 Q C 2.100 178.170 176.000 0.117 0.000 0.980 59 Q CA 1.843 57.687 55.803 0.068 0.000 0.840 59 Q CB -0.337 28.421 28.738 0.034 0.000 0.898 59 Q HN 0.609 nan 8.270 nan 0.000 0.424 60 D N 0.597 121.039 120.400 0.069 0.000 2.104 60 D HA -0.156 4.485 4.640 0.001 0.000 0.194 60 D C 1.806 178.148 176.300 0.071 0.000 0.994 60 D CA 1.565 55.600 54.000 0.058 0.000 0.830 60 D CB -0.295 40.524 40.800 0.031 0.000 0.959 60 D HN 0.293 nan 8.370 nan 0.000 0.452 61 A N 0.032 122.901 122.820 0.082 0.000 1.930 61 A HA -0.140 4.180 4.320 0.001 0.000 0.217 61 A C 2.044 179.701 177.584 0.123 0.000 1.175 61 A CA 0.698 52.783 52.037 0.080 0.000 0.627 61 A CB -0.888 18.156 19.000 0.073 0.000 0.815 61 A HN 0.181 nan 8.150 nan 0.000 0.443 62 F N 0.748 120.693 119.950 -0.008 0.000 2.202 62 F HA -0.058 4.469 4.527 0.001 0.000 0.301 62 F C 2.266 178.064 175.800 -0.005 0.000 1.082 62 F CA 0.874 58.870 58.000 -0.007 0.000 1.313 62 F CB -0.148 38.848 39.000 -0.007 0.000 1.024 62 F HN 0.227 nan 8.300 nan 0.000 0.495 63 A N -0.922 121.939 122.820 0.068 0.000 2.307 63 A HA 0.156 4.477 4.320 0.001 0.000 0.218 63 A C 0.355 177.918 177.584 -0.036 0.000 1.228 63 A CA 0.628 52.656 52.037 -0.015 0.000 0.857 63 A CB -0.489 18.534 19.000 0.037 0.000 0.897 63 A HN 0.386 nan 8.150 nan 0.000 0.495 64 D N -0.832 119.548 120.400 -0.033 0.000 2.907 64 D HA -0.133 4.507 4.640 0.001 0.000 0.226 64 D C 0.147 176.442 176.300 -0.009 0.000 1.141 64 D CA 1.477 55.461 54.000 -0.028 0.000 0.779 64 D CB -1.354 39.417 40.800 -0.047 0.000 1.095 64 D HN 0.681 nan 8.370 nan 0.000 0.430 65 K N -0.391 120.013 120.400 0.006 0.000 2.826 65 K HA 0.153 4.473 4.320 0.001 0.000 0.206 65 K C 0.081 176.689 176.600 0.013 0.000 1.116 65 K CA -0.279 56.013 56.287 0.008 0.000 1.045 65 K CB 1.299 33.804 32.500 0.009 0.000 0.758 65 K HN 0.032 nan 8.250 nan 0.000 0.465 66 S N 1.254 116.962 115.700 0.014 0.000 2.546 66 S HA 0.005 4.475 4.470 0.001 0.000 0.290 66 S C 0.927 175.531 174.600 0.007 0.000 1.290 66 S CA 0.126 58.334 58.200 0.013 0.000 1.069 66 S CB 0.552 63.760 63.200 0.013 0.000 0.846 66 S HN 0.288 nan 8.310 nan 0.000 0.495 67 K N 3.247 123.650 120.400 0.005 0.000 2.504 67 K HA 0.179 4.500 4.320 0.001 0.000 0.195 67 K C -0.140 176.460 176.600 0.001 0.000 1.036 67 K CA 0.604 56.892 56.287 0.002 0.000 0.984 67 K CB -0.072 32.429 32.500 0.001 0.000 0.788 67 K HN 0.537 nan 8.250 nan 0.000 0.488 68 L N 0.869 122.093 121.223 0.001 0.000 2.346 68 L HA 0.240 4.580 4.340 0.001 0.000 0.276 68 L C 0.330 177.201 176.870 0.003 0.000 1.006 68 L CA -0.927 53.914 54.840 0.001 0.000 0.817 68 L CB 1.841 43.899 42.059 -0.002 0.000 1.272 68 L HN 0.006 nan 8.230 nan 0.000 0.421 69 S N 0.009 115.711 115.700 0.003 0.000 2.608 69 S HA 0.083 4.554 4.470 0.001 0.000 0.261 69 S C 0.587 175.190 174.600 0.005 0.000 1.314 69 S CA -0.545 57.657 58.200 0.004 0.000 0.992 69 S CB 0.937 64.139 63.200 0.003 0.000 0.935 69 S HN 0.619 nan 8.310 nan 0.000 0.564 70 D N 0.315 120.718 120.400 0.005 0.000 2.178 70 D HA -0.144 4.496 4.640 0.001 0.000 0.201 70 D C 1.942 178.247 176.300 0.008 0.000 0.980 70 D CA 1.443 55.447 54.000 0.007 0.000 0.842 70 D CB -0.374 40.430 40.800 0.006 0.000 0.948 70 D HN 0.804 nan 8.370 nan 0.000 0.472 71 Q N 0.939 120.743 119.800 0.007 0.000 2.079 71 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 71 Q C 1.619 177.625 176.000 0.010 0.000 0.974 71 Q CA 1.263 57.071 55.803 0.009 0.000 0.840 71 Q CB 0.055 28.797 28.738 0.007 0.000 0.898 71 Q HN 0.268 nan 8.270 nan 0.000 0.430 72 E N 0.479 120.684 120.200 0.009 0.000 2.106 72 E HA -0.122 4.228 4.350 0.001 0.000 0.192 72 E C 2.087 178.693 176.600 0.010 0.000 0.984 72 E CA 1.073 57.479 56.400 0.009 0.000 0.806 72 E CB -0.041 29.662 29.700 0.006 0.000 0.750 72 E HN 0.393 nan 8.360 nan 0.000 0.458 73 I N 1.135 121.710 120.570 0.008 0.000 2.099 73 I HA -0.298 3.872 4.170 0.001 0.000 0.239 73 I C 2.230 178.357 176.117 0.016 0.000 1.066 73 I CA 1.263 62.568 61.300 0.007 0.000 1.324 73 I CB -0.047 37.957 38.000 0.007 0.000 1.037 73 I HN 0.029 nan 8.210 nan 0.000 0.401 74 E N 0.227 120.438 120.200 0.019 0.000 2.085 74 E HA -0.266 4.085 4.350 0.001 0.000 0.194 74 E C 1.989 178.608 176.600 0.031 0.000 0.994 74 E CA 0.985 57.400 56.400 0.025 0.000 0.801 74 E CB -0.324 29.389 29.700 0.021 0.000 0.743 74 E HN 0.352 nan 8.360 nan 0.000 0.453 75 Q N 0.200 120.016 119.800 0.026 0.000 2.084 75 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 75 Q C 1.888 177.912 176.000 0.040 0.000 0.978 75 Q CA 1.946 57.766 55.803 0.028 0.000 0.844 75 Q CB -0.364 28.387 28.738 0.021 0.000 0.898 75 Q HN 0.299 nan 8.270 nan 0.000 0.426 76 T N 1.896 116.472 114.554 0.037 0.000 2.746 76 T HA -0.052 4.298 4.350 0.001 0.000 0.267 76 T C 1.978 176.730 174.700 0.087 0.000 1.039 76 T CA 1.188 63.317 62.100 0.048 0.000 1.142 76 T CB -0.145 68.733 68.868 0.018 0.000 0.866 76 T HN 0.241 nan 8.240 nan 0.000 0.444 77 L N 0.626 121.895 121.223 0.077 0.000 2.217 77 L HA -0.057 4.284 4.340 0.001 0.000 0.211 77 L C 2.821 179.779 176.870 0.147 0.000 1.107 77 L CA 1.043 55.960 54.840 0.129 0.000 0.783 77 L CB -0.576 41.535 42.059 0.088 0.000 0.919 77 L HN 0.327 nan 8.230 nan 0.000 0.442 78 Q N 0.109 119.964 119.800 0.091 0.000 2.050 78 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 78 Q C 2.506 178.545 176.000 0.065 0.000 0.980 78 Q CA 1.735 57.578 55.803 0.067 0.000 0.840 78 Q CB -0.295 28.469 28.738 0.043 0.000 0.898 78 Q HN 0.546 nan 8.270 nan 0.000 0.424 79 A N 0.756 123.621 122.820 0.075 0.000 1.883 79 A HA -0.216 4.104 4.320 0.001 0.000 0.217 79 A C 1.912 179.547 177.584 0.086 0.000 1.186 79 A CA 1.344 53.420 52.037 0.065 0.000 0.624 79 A CB -0.905 18.136 19.000 0.068 0.000 0.822 79 A HN 0.445 nan 8.150 nan 0.000 0.444 80 F N 1.010 120.961 119.950 0.001 0.000 2.126 80 F HA -0.192 4.336 4.527 0.001 0.000 0.299 80 F C 2.136 177.935 175.800 -0.002 0.000 1.096 80 F CA 2.254 60.254 58.000 -0.001 0.000 1.255 80 F CB -0.376 38.623 39.000 -0.001 0.000 0.997 80 F HN 0.388 nan 8.300 nan 0.000 0.479 81 E N 0.013 120.218 120.200 0.009 0.000 2.077 81 E HA -0.189 4.162 4.350 0.001 0.000 0.193 81 E C 2.380 178.895 176.600 -0.142 0.000 0.989 81 E CA 1.129 57.474 56.400 -0.090 0.000 0.800 81 E CB -0.447 29.266 29.700 0.021 0.000 0.746 81 E HN 0.486 nan 8.360 nan 0.000 0.452 82 A N 1.427 124.195 122.820 -0.086 0.000 1.902 82 A HA -0.235 4.086 4.320 0.001 0.000 0.217 82 A C 2.103 179.614 177.584 -0.122 0.000 1.181 82 A CA 1.705 53.694 52.037 -0.079 0.000 0.623 82 A CB -0.503 18.474 19.000 -0.038 0.000 0.818 82 A HN 0.131 nan 8.150 nan 0.000 0.443 83 R N -0.269 120.129 120.500 -0.170 0.000 2.120 83 R HA -0.087 4.254 4.340 0.001 0.000 0.234 83 R C 1.746 177.891 176.300 -0.258 0.000 1.123 83 R CA 1.755 57.740 56.100 -0.192 0.000 0.975 83 R CB -0.374 29.810 30.300 -0.193 0.000 0.866 83 R HN 0.308 nan 8.270 nan 0.000 0.446 84 V N 1.324 121.003 119.914 -0.391 0.000 2.323 84 V HA -0.188 3.932 4.120 0.001 0.000 0.244 84 V C 2.180 178.165 176.094 -0.182 0.000 1.041 84 V CA 1.934 64.031 62.300 -0.338 0.000 1.025 84 V CB -0.421 31.157 31.823 -0.409 0.000 0.656 84 V HN 0.348 nan 8.190 nan 0.000 0.451 85 K N 0.368 120.679 120.400 -0.148 0.000 2.057 85 K HA -0.146 4.175 4.320 0.001 0.000 0.206 85 K C 2.509 179.061 176.600 -0.079 0.000 1.050 85 K CA 1.619 57.850 56.287 -0.093 0.000 0.935 85 K CB -0.408 32.049 32.500 -0.072 0.000 0.715 85 K HN 0.417 nan 8.250 nan 0.000 0.439 86 S N 0.586 116.237 115.700 -0.083 0.000 2.382 86 S HA -0.122 4.349 4.470 0.001 0.000 0.228 86 S C 1.932 176.496 174.600 -0.059 0.000 1.027 86 S CA 1.673 59.836 58.200 -0.062 0.000 0.991 86 S CB -0.124 63.041 63.200 -0.057 0.000 0.823 86 S HN 0.178 nan 8.310 nan 0.000 0.469 87 S N 1.196 116.850 115.700 -0.077 0.000 2.414 87 S HA 0.208 4.679 4.470 0.001 0.000 0.227 87 S C 2.209 176.776 174.600 -0.056 0.000 1.022 87 S CA 0.763 58.924 58.200 -0.065 0.000 0.958 87 S CB -0.537 62.616 63.200 -0.079 0.000 0.797 87 S HN 0.711 nan 8.310 nan 0.000 0.493 88 A N 1.610 124.391 122.820 -0.064 0.000 1.877 88 A HA -0.187 4.133 4.320 0.001 0.000 0.216 88 A C 2.129 179.689 177.584 -0.040 0.000 1.186 88 A CA 1.897 53.903 52.037 -0.052 0.000 0.620 88 A CB -0.774 18.193 19.000 -0.055 0.000 0.822 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 Q N 0.010 119.786 119.800 -0.040 0.000 2.124 89 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 89 Q C 1.966 177.951 176.000 -0.026 0.000 0.977 89 Q CA 2.183 57.967 55.803 -0.031 0.000 0.850 89 Q CB -0.652 28.068 28.738 -0.029 0.000 0.901 89 Q HN 0.542 nan 8.270 nan 0.000 0.429 90 A N 0.710 123.513 122.820 -0.028 0.000 1.933 90 A HA -0.117 4.203 4.320 0.001 0.000 0.218 90 A C 1.455 179.027 177.584 -0.020 0.000 1.175 90 A CA 1.085 53.108 52.037 -0.023 0.000 0.628 90 A CB -0.543 18.443 19.000 -0.023 0.000 0.814 90 A HN 0.307 nan 8.150 nan 0.000 0.444 94 K N 1.327 121.721 120.400 -0.010 0.000 2.057 94 K HA -0.138 4.183 4.320 0.001 0.000 0.207 94 K C 1.167 177.763 176.600 -0.007 0.000 1.049 94 K CA 1.652 57.934 56.287 -0.007 0.000 0.931 94 K CB 0.061 32.556 32.500 -0.008 0.000 0.714 94 K HN 0.043 nan 8.250 nan 0.000 0.440 95 D N 0.377 120.771 120.400 -0.010 0.000 2.097 95 D HA -0.125 4.515 4.640 0.001 0.000 0.195 95 D C 1.799 178.094 176.300 -0.009 0.000 0.989 95 D CA 1.265 55.259 54.000 -0.011 0.000 0.827 95 D CB -0.267 40.524 40.800 -0.016 0.000 0.966 95 D HN 0.243 nan 8.370 nan 0.000 0.456 96 A N 1.309 124.124 122.820 -0.009 0.000 1.892 96 A HA -0.180 4.141 4.320 0.001 0.000 0.218 96 A C 2.346 179.930 177.584 -0.001 0.000 1.188 96 A CA 2.815 54.849 52.037 -0.005 0.000 0.631 96 A CB -0.898 18.099 19.000 -0.005 0.000 0.822 96 A HN 0.263 nan 8.150 nan 0.000 0.447 97 A N -0.474 122.346 122.820 -0.000 0.000 1.930 97 A HA -0.148 4.173 4.320 0.001 0.000 0.217 97 A C 1.783 179.371 177.584 0.006 0.000 1.175 97 A CA 1.880 53.919 52.037 0.004 0.000 0.627 97 A CB -0.554 18.447 19.000 0.003 0.000 0.815 97 A HN 0.480 nan 8.150 nan 0.000 0.443 98 D N 0.256 120.658 120.400 0.003 0.000 2.097 98 D HA -0.114 4.527 4.640 0.001 0.000 0.197 98 D C 1.625 177.929 176.300 0.007 0.000 0.984 98 D CA 1.203 55.207 54.000 0.005 0.000 0.826 98 D CB -0.369 40.433 40.800 0.002 0.000 0.973 98 D HN 0.370 nan 8.370 nan 0.000 0.460 99 N N 0.711 119.411 118.700 0.001 0.000 2.188 99 N HA -0.142 4.599 4.740 0.001 0.000 0.184 99 N C 1.718 177.232 175.510 0.007 0.000 1.018 99 N CA 0.653 53.702 53.050 -0.002 0.000 0.858 99 N CB -0.256 38.223 38.487 -0.013 0.000 0.989 99 N HN 0.193 nan 8.380 nan 0.000 0.426 100 E N 1.361 121.567 120.200 0.010 0.000 2.058 100 E HA -0.089 4.262 4.350 0.001 0.000 0.194 100 E C 1.766 178.382 176.600 0.027 0.000 0.997 100 E CA 1.563 57.973 56.400 0.018 0.000 0.801 100 E CB -0.375 29.334 29.700 0.015 0.000 0.746 100 E HN 0.311 nan 8.360 nan 0.000 0.450 101 A N 0.497 123.332 122.820 0.025 0.000 1.855 101 A HA -0.160 4.160 4.320 0.001 0.000 0.215 101 A C 2.146 179.756 177.584 0.044 0.000 1.191 101 A CA 1.835 53.891 52.037 0.031 0.000 0.613 101 A CB -0.494 18.521 19.000 0.025 0.000 0.829 101 A HN 0.216 nan 8.150 nan 0.000 0.442 102 K N -0.686 119.738 120.400 0.040 0.000 2.063 102 K HA -0.110 4.211 4.320 0.001 0.000 0.208 102 K C 2.039 178.688 176.600 0.082 0.000 1.048 102 K CA 1.199 57.519 56.287 0.055 0.000 0.928 102 K CB -0.437 32.084 32.500 0.035 0.000 0.713 102 K HN 0.483 nan 8.250 nan 0.000 0.442 103 G N 1.260 110.093 108.800 0.054 0.000 2.408 103 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 103 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 103 G C 1.397 176.369 174.900 0.120 0.000 1.150 103 G CA 0.643 45.780 45.100 0.063 0.000 0.776 103 G HN 0.219 nan 8.290 nan 0.000 0.542 104 K N 0.427 120.882 120.400 0.092 0.000 2.057 104 K HA -0.079 4.241 4.320 0.001 0.000 0.206 104 K C 2.313 178.977 176.600 0.106 0.000 1.050 104 K CA 1.475 57.816 56.287 0.091 0.000 0.935 104 K CB -0.164 32.373 32.500 0.062 0.000 0.715 104 K HN 0.447 nan 8.250 nan 0.000 0.439 105 E N -0.535 119.728 120.200 0.105 0.000 2.077 105 E HA -0.241 4.109 4.350 0.001 0.000 0.193 105 E C 1.931 178.611 176.600 0.133 0.000 0.989 105 E CA 1.136 57.595 56.400 0.097 0.000 0.800 105 E CB -0.232 29.518 29.700 0.083 0.000 0.746 105 E HN 0.392 nan 8.360 nan 0.000 0.452 106 Y N 1.420 121.747 120.300 0.045 0.000 2.145 106 Y HA -0.143 4.408 4.550 0.000 0.000 0.286 106 Y C 2.204 178.161 175.900 0.095 0.000 1.145 106 Y CA 1.816 59.949 58.100 0.054 0.000 1.148 106 Y CB -0.119 38.359 38.460 0.029 0.000 0.981 106 Y HN -0.077 nan 8.280 nan 0.000 0.507 107 R N 0.131 120.854 120.500 0.371 0.000 2.091 107 R HA -0.167 4.173 4.340 0.001 0.000 0.238 107 R C 2.087 178.485 176.300 0.163 0.000 1.136 107 R CA 1.620 57.894 56.100 0.291 0.000 0.959 107 R CB -0.342 30.092 30.300 0.223 0.000 0.856 107 R HN 0.442 nan 8.270 nan 0.000 0.437 108 E N 0.814 121.075 120.200 0.103 0.000 2.051 108 E HA -0.211 4.139 4.350 0.001 0.000 0.192 108 E C 1.882 178.489 176.600 0.013 0.000 0.991 108 E CA 1.085 57.513 56.400 0.047 0.000 0.799 108 E CB -0.138 29.586 29.700 0.039 0.000 0.748 108 E HN 0.303 nan 8.360 nan 0.000 0.449 109 K N 0.060 120.462 120.400 0.004 0.000 2.002 109 K HA -0.154 4.167 4.320 0.001 0.000 0.209 109 K C 2.167 178.753 176.600 -0.023 0.000 1.048 109 K CA 1.063 57.333 56.287 -0.029 0.000 0.930 109 K CB -0.275 32.189 32.500 -0.060 0.000 0.714 109 K HN -0.002 nan 8.250 nan 0.000 0.438 110 F N 1.460 121.296 119.950 -0.190 0.000 2.134 110 F HA -0.094 4.434 4.527 0.000 0.000 0.299 110 F C 1.968 177.712 175.800 -0.093 0.000 1.097 110 F CA 1.370 59.270 58.000 -0.168 0.000 1.264 110 F CB -0.650 38.232 39.000 -0.196 0.000 1.001 110 F HN 0.110 nan 8.300 nan 0.000 0.479 111 A N 0.060 122.781 122.820 -0.165 0.000 2.076 111 A HA -0.210 4.111 4.320 0.001 0.000 0.220 111 A C 2.170 179.609 177.584 -0.242 0.000 1.160 111 A CA 1.675 53.566 52.037 -0.244 0.000 0.653 111 A CB -0.711 18.236 19.000 -0.087 0.000 0.801 111 A HN 0.504 nan 8.150 nan 0.000 0.455 112 K N 0.130 120.421 120.400 -0.180 0.000 2.366 112 K HA 0.021 4.341 4.320 0.001 0.000 0.198 112 K C 0.164 176.661 176.600 -0.171 0.000 1.044 112 K CA 0.263 56.463 56.287 -0.144 0.000 0.973 112 K CB 0.105 32.550 32.500 -0.090 0.000 0.767 112 K HN 0.621 nan 8.250 nan 0.000 0.475 113 E N 1.778 121.830 120.200 -0.247 0.000 2.392 113 E HA 0.009 4.359 4.350 0.001 0.000 0.259 113 E C -0.346 176.125 176.600 -0.214 0.000 1.108 113 E CA -0.224 56.046 56.400 -0.216 0.000 0.916 113 E CB 0.648 30.206 29.700 -0.237 0.000 0.989 113 E HN -0.029 nan 8.360 nan 0.000 0.432 114 K N 0.731 121.047 120.400 -0.140 0.000 2.491 114 K HA -0.051 4.269 4.320 0.001 0.000 0.279 114 K C 0.700 177.223 176.600 -0.129 0.000 1.026 114 K CA 1.069 57.289 56.287 -0.112 0.000 1.070 114 K CB -0.114 32.345 32.500 -0.069 0.000 0.887 114 K HN 0.723 nan 8.250 nan 0.000 0.481 115 G N 2.104 110.829 108.800 -0.126 0.000 2.199 115 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 115 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 115 G C -0.098 174.690 174.900 -0.187 0.000 0.982 115 G CA 0.155 45.185 45.100 -0.118 0.000 0.632 115 G HN 0.529 nan 8.290 nan 0.000 0.529 116 V N 0.739 120.481 119.914 -0.286 0.000 2.567 116 V HA 0.657 4.777 4.120 0.001 0.000 0.289 116 V C 0.474 176.329 176.094 -0.399 0.000 1.049 116 V CA -0.221 61.829 62.300 -0.417 0.000 0.969 116 V CB 1.669 33.068 31.823 -0.708 0.000 0.995 116 V HN 0.328 nan 8.190 nan 0.000 0.471 117 K N 1.516 121.584 120.400 -0.554 0.000 2.395 117 K HA 0.708 5.028 4.320 0.001 0.000 0.247 117 K C -0.977 175.331 176.600 -0.487 0.000 0.973 117 K CA -0.685 55.270 56.287 -0.553 0.000 0.828 117 K CB 2.358 34.437 32.500 -0.702 0.000 1.272 117 K HN 0.684 nan 8.250 nan 0.000 0.439 118 T N 0.964 115.383 114.554 -0.225 0.000 2.812 118 T HA 0.236 4.586 4.350 0.001 0.000 0.282 118 T C -0.223 174.506 174.700 0.048 0.000 0.990 118 T CA -0.698 61.367 62.100 -0.060 0.000 0.960 118 T CB 1.351 70.198 68.868 -0.035 0.000 0.948 118 T HN 0.679 nan 8.240 nan 0.000 0.438 119 S N 1.746 117.545 115.700 0.165 0.000 2.681 119 S HA 0.279 4.750 4.470 0.001 0.000 0.270 119 S C 1.895 176.551 174.600 0.093 0.000 1.209 119 S CA 0.031 58.334 58.200 0.172 0.000 0.988 119 S CB 0.837 64.157 63.200 0.199 0.000 1.006 119 S HN 0.734 nan 8.310 nan 0.000 0.558 120 S N -0.077 115.667 115.700 0.072 0.000 2.442 120 S HA -0.125 4.346 4.470 0.001 0.000 0.236 120 S C 1.648 176.274 174.600 0.043 0.000 1.007 120 S CA 1.386 59.614 58.200 0.047 0.000 0.965 120 S CB -1.582 61.640 63.200 0.036 0.000 0.773 120 S HN 1.050 nan 8.310 nan 0.000 0.504 121 T N -3.320 111.264 114.554 0.051 0.000 3.065 121 T HA 0.512 4.862 4.350 0.001 0.000 0.252 121 T C 1.596 176.327 174.700 0.052 0.000 1.099 121 T CA 0.651 62.777 62.100 0.043 0.000 1.063 121 T CB -0.074 68.817 68.868 0.038 0.000 0.948 121 T HN 1.196 nan 8.240 nan 0.000 0.506 122 G N 0.869 109.709 108.800 0.067 0.000 2.179 122 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 122 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 122 G C -0.159 174.801 174.900 0.101 0.000 0.990 122 G CA -0.138 45.006 45.100 0.073 0.000 0.646 122 G HN 0.742 nan 8.290 nan 0.000 0.517 123 L N 1.902 123.198 121.223 0.121 0.000 2.455 123 L HA 0.621 4.961 4.340 0.001 0.000 0.272 123 L C 0.355 177.360 176.870 0.226 0.000 1.174 123 L CA -0.267 54.672 54.840 0.166 0.000 0.869 123 L CB 1.282 43.434 42.059 0.154 0.000 1.130 123 L HN 0.132 nan 8.230 nan 0.000 0.474 124 V N 6.985 127.037 119.914 0.230 0.000 2.435 124 V HA 0.508 4.628 4.120 0.001 0.000 0.290 124 V C -0.607 175.674 176.094 0.311 0.000 1.030 124 V CA -0.417 62.005 62.300 0.203 0.000 0.881 124 V CB 0.843 32.803 31.823 0.228 0.000 0.983 124 V HN 0.807 nan 8.190 nan 0.000 0.445 125 Y N 1.628 122.000 120.300 0.120 0.000 2.571 125 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 125 Y C -0.792 175.163 175.900 0.091 0.000 1.076 125 Y CA -1.245 56.927 58.100 0.121 0.000 1.029 125 Y CB 1.883 40.371 38.460 0.048 0.000 1.308 125 Y HN 0.540 nan 8.280 nan 0.000 0.461 126 Q N 2.668 122.620 119.800 0.252 0.000 2.303 126 Q HA 0.558 4.898 4.340 0.001 0.000 0.267 126 Q C -1.825 174.290 176.000 0.193 0.000 1.011 126 Q CA -0.882 55.002 55.803 0.135 0.000 0.740 126 Q CB 2.159 31.006 28.738 0.181 0.000 1.250 126 Q HN 0.832 nan 8.270 nan 0.000 0.458 127 V N 5.016 125.040 119.914 0.184 0.000 2.479 127 V HA 0.005 4.126 4.120 0.001 0.000 0.281 127 V C 0.961 177.109 176.094 0.090 0.000 1.031 127 V CA 0.243 62.628 62.300 0.143 0.000 1.038 127 V CB 1.031 32.935 31.823 0.135 0.000 0.981 127 V HN 0.771 nan 8.190 nan 0.000 0.478 128 V N 3.867 123.829 119.914 0.081 0.000 2.581 128 V HA 0.157 4.278 4.120 0.001 0.000 0.240 128 V C 0.727 176.851 176.094 0.050 0.000 1.054 128 V CA 0.896 63.235 62.300 0.065 0.000 1.076 128 V CB -0.010 31.855 31.823 0.071 0.000 0.748 128 V HN 0.885 nan 8.190 nan 0.000 0.474 129 E N -0.950 119.278 120.200 0.048 0.000 2.256 129 E HA 0.581 4.932 4.350 0.001 0.000 0.268 129 E C 0.429 177.050 176.600 0.034 0.000 0.877 129 E CA 0.186 56.608 56.400 0.038 0.000 0.757 129 E CB 2.144 31.866 29.700 0.036 0.000 1.183 129 E HN 0.146 nan 8.360 nan 0.000 0.418 130 A N 3.205 126.042 122.820 0.029 0.000 1.933 130 A HA 0.167 4.487 4.320 0.001 0.000 0.218 130 A C 1.189 178.783 177.584 0.016 0.000 1.175 130 A CA 1.558 53.609 52.037 0.023 0.000 0.628 130 A CB -0.803 18.210 19.000 0.021 0.000 0.814 130 A HN 0.939 nan 8.150 nan 0.000 0.444 131 G N -1.527 107.283 108.800 0.017 0.000 2.681 131 G HA2 -0.099 3.861 3.960 0.001 0.000 0.220 131 G HA3 -0.099 3.861 3.960 0.001 0.000 0.220 131 G C -0.261 174.645 174.900 0.010 0.000 1.353 131 G CA 0.167 45.275 45.100 0.014 0.000 0.872 131 G HN 1.026 nan 8.290 nan 0.000 0.557 132 K N -0.471 119.933 120.400 0.007 0.000 2.561 132 K HA 0.636 4.956 4.320 0.001 0.000 0.254 132 K C 0.252 176.853 176.600 0.002 0.000 0.942 132 K CA 0.649 56.939 56.287 0.005 0.000 0.818 132 K CB 1.146 33.650 32.500 0.006 0.000 1.306 132 K HN 2.751 nan 8.250 nan 0.000 0.435 133 G N 1.992 110.792 108.800 0.000 0.000 2.280 133 G HA2 -0.076 3.885 3.960 0.001 0.000 0.277 133 G HA3 -0.076 3.885 3.960 0.001 0.000 0.277 133 G C -1.487 173.410 174.900 -0.004 0.000 1.288 133 G CA -0.864 44.234 45.100 -0.002 0.000 1.075 133 G HN 0.483 nan 8.290 nan 0.000 0.480 134 E N 0.446 120.642 120.200 -0.006 0.000 2.383 134 E HA 0.529 4.879 4.350 0.001 0.000 0.264 134 E C 0.739 177.333 176.600 -0.010 0.000 1.050 134 E CA 0.444 56.839 56.400 -0.008 0.000 0.896 134 E CB 1.344 31.039 29.700 -0.009 0.000 0.982 134 E HN 1.081 nan 8.360 nan 0.000 0.424 135 A N 3.657 126.470 122.820 -0.011 0.000 2.293 135 A HA 0.496 4.817 4.320 0.001 0.000 0.302 135 A C -2.229 175.345 177.584 -0.015 0.000 1.119 135 A CA -1.547 50.480 52.037 -0.015 0.000 0.823 135 A CB 0.084 19.073 19.000 -0.018 0.000 1.097 135 A HN 0.294 nan 8.150 nan 0.000 0.491 136 P HA 0.218 nan 4.420 nan 0.000 0.265 136 P C -0.593 176.703 177.300 -0.007 0.000 1.193 136 P CA 0.379 63.472 63.100 -0.012 0.000 0.765 136 P CB 0.393 32.089 31.700 -0.006 0.000 0.823 137 K N 1.633 122.031 120.400 -0.004 0.000 2.306 137 K HA 0.244 4.564 4.320 0.001 0.000 0.236 137 K C 0.941 177.545 176.600 0.008 0.000 1.013 137 K CA -0.729 55.558 56.287 -0.000 0.000 0.857 137 K CB 0.984 33.483 32.500 -0.003 0.000 1.214 137 K HN 0.215 nan 8.250 nan 0.000 0.449 138 D N 0.525 120.930 120.400 0.009 0.000 2.127 138 D HA -0.198 4.442 4.640 0.001 0.000 0.190 138 D C 1.551 177.861 176.300 0.017 0.000 1.000 138 D CA 2.196 56.205 54.000 0.015 0.000 0.839 138 D CB -0.344 40.462 40.800 0.010 0.000 0.955 138 D HN 0.578 nan 8.370 nan 0.000 0.446 139 S N 0.362 116.068 115.700 0.010 0.000 2.603 139 S HA -0.065 4.406 4.470 0.001 0.000 0.229 139 S C 0.453 175.058 174.600 0.007 0.000 0.972 139 S CA 0.000 58.206 58.200 0.010 0.000 0.935 139 S CB -0.017 63.186 63.200 0.004 0.000 0.769 139 S HN 0.005 nan 8.310 nan 0.000 0.536 140 D N 2.198 122.601 120.400 0.005 0.000 2.360 140 D HA 0.312 4.953 4.640 0.001 0.000 0.242 140 D C -0.132 176.158 176.300 -0.017 0.000 1.184 140 D CA 0.438 54.433 54.000 -0.008 0.000 0.930 140 D CB 0.815 41.606 40.800 -0.016 0.000 1.161 140 D HN 0.080 nan 8.370 nan 0.000 0.447 141 T N 0.297 114.825 114.554 -0.043 0.000 2.829 141 T HA 0.513 4.863 4.350 0.001 0.000 0.282 141 T C -0.155 174.454 174.700 -0.151 0.000 0.990 141 T CA -0.716 61.331 62.100 -0.088 0.000 1.028 141 T CB 1.102 69.928 68.868 -0.069 0.000 0.951 141 T HN 0.224 nan 8.240 nan 0.000 0.460 142 V N 0.897 120.628 119.914 -0.305 0.000 2.769 142 V HA 0.895 5.016 4.120 0.001 0.000 0.312 142 V C -0.709 175.115 176.094 -0.449 0.000 1.061 142 V CA -0.913 61.180 62.300 -0.345 0.000 0.931 142 V CB 1.834 33.444 31.823 -0.356 0.000 1.010 142 V HN 0.578 nan 8.190 nan 0.000 0.433 143 V N 4.524 124.289 119.914 -0.248 0.000 2.448 143 V HA 0.801 4.921 4.120 0.001 0.000 0.295 143 V C -0.034 176.013 176.094 -0.079 0.000 1.025 143 V CA -0.150 62.049 62.300 -0.167 0.000 0.859 143 V CB 1.402 33.172 31.823 -0.087 0.000 0.988 143 V HN 1.226 nan 8.190 nan 0.000 0.431 144 V N 1.722 121.635 119.914 -0.000 0.000 3.049 144 V HA 0.728 4.849 4.120 0.001 0.000 0.309 144 V C -0.844 175.333 176.094 0.139 0.000 1.148 144 V CA -0.854 61.521 62.300 0.126 0.000 0.990 144 V CB 2.511 34.533 31.823 0.330 0.000 1.039 144 V HN 0.687 nan 8.190 nan 0.000 0.430 145 N N 1.826 120.559 118.700 0.056 0.000 2.456 145 N HA 0.731 5.472 4.740 0.001 0.000 0.296 145 N C -1.231 174.294 175.510 0.025 0.000 1.102 145 N CA -0.078 52.846 53.050 -0.210 0.000 0.924 145 N CB 1.990 40.117 38.487 -0.601 0.000 1.186 145 N HN 1.003 nan 8.380 nan 0.000 0.492 146 Y N -1.649 118.556 120.300 -0.158 0.000 2.656 146 Y HA 0.561 5.112 4.550 0.002 0.000 0.334 146 Y C -1.249 174.779 175.900 0.213 0.000 1.179 146 Y CA -1.219 56.991 58.100 0.183 0.000 1.050 146 Y CB 1.371 40.136 38.460 0.508 0.000 1.308 146 Y HN 0.331 nan 8.280 nan 0.000 0.456 147 K N 1.255 121.905 120.400 0.418 0.000 2.482 147 K HA 0.740 5.060 4.320 0.001 0.000 0.251 147 K C -1.227 175.511 176.600 0.230 0.000 0.936 147 K CA -0.787 55.629 56.287 0.215 0.000 0.791 147 K CB 2.042 34.657 32.500 0.192 0.000 1.213 147 K HN 1.185 nan 8.250 nan 0.000 0.428 148 G N 1.675 110.401 108.800 -0.124 0.000 2.461 148 G HA2 0.575 4.536 3.960 0.001 0.000 0.323 148 G HA3 0.575 4.536 3.960 0.001 0.000 0.323 148 G C -0.905 173.239 174.900 -1.260 0.000 1.229 148 G CA -0.565 44.019 45.100 -0.860 0.000 0.941 148 G HN 0.593 nan 8.290 nan 0.000 0.477 149 T N -0.270 113.843 114.554 -0.735 0.000 2.903 149 T HA 0.677 5.028 4.350 0.001 0.000 0.299 149 T C -0.036 174.717 174.700 0.089 0.000 1.093 149 T CA -0.801 61.133 62.100 -0.277 0.000 1.002 149 T CB 1.407 70.176 68.868 -0.165 0.000 1.127 149 T HN 0.347 nan 8.240 nan 0.000 0.488 150 L N 2.038 123.355 121.223 0.157 0.000 2.468 150 L HA 0.429 4.770 4.340 0.001 0.000 0.254 150 L C 2.246 179.048 176.870 -0.112 0.000 1.171 150 L CA -1.002 53.867 54.840 0.050 0.000 0.809 150 L CB 0.477 42.558 42.059 0.037 0.000 1.155 150 L HN 0.828 nan 8.230 nan 0.000 0.473 151 I N -1.808 118.618 120.570 -0.240 0.000 2.756 151 I HA -0.156 4.014 4.170 0.001 0.000 0.262 151 I C 1.296 177.296 176.117 -0.194 0.000 1.225 151 I CA 1.011 62.029 61.300 -0.470 0.000 1.472 151 I CB -0.422 37.131 38.000 -0.744 0.000 1.094 151 I HN 0.709 nan 8.210 nan 0.000 0.454 152 D N 1.017 121.367 120.400 -0.085 0.000 2.340 152 D HA 0.142 4.782 4.640 0.001 0.000 0.220 152 D C 1.655 177.953 176.300 -0.004 0.000 1.039 152 D CA 0.586 54.577 54.000 -0.016 0.000 0.866 152 D CB 0.216 41.011 40.800 -0.008 0.000 0.913 152 D HN 0.511 nan 8.370 nan 0.000 0.523 153 G N 0.331 109.119 108.800 -0.020 0.000 2.194 153 G HA2 -0.293 3.668 3.960 0.001 0.000 0.236 153 G HA3 -0.293 3.668 3.960 0.001 0.000 0.236 153 G C 0.233 175.124 174.900 -0.014 0.000 0.987 153 G CA 0.059 45.150 45.100 -0.014 0.000 0.635 153 G HN 0.544 nan 8.290 nan 0.000 0.520 154 K N 1.448 121.849 120.400 0.002 0.000 2.412 154 K HA 0.275 4.595 4.320 0.001 0.000 0.281 154 K C 0.023 176.635 176.600 0.020 0.000 1.027 154 K CA -0.109 56.190 56.287 0.019 0.000 0.989 154 K CB 0.373 32.897 32.500 0.039 0.000 0.935 154 K HN 0.402 nan 8.250 nan 0.000 0.475 155 E N 4.844 125.034 120.200 -0.017 0.000 2.167 155 E HA 0.067 4.418 4.350 0.001 0.000 0.284 155 E C 0.052 176.626 176.600 -0.042 0.000 1.016 155 E CA -0.462 55.873 56.400 -0.109 0.000 0.817 155 E CB 0.410 30.052 29.700 -0.098 0.000 1.080 155 E HN 0.609 nan 8.360 nan 0.000 0.397 156 F N 2.192 122.136 119.950 -0.011 0.000 2.656 156 F HA 0.428 4.956 4.527 0.001 0.000 0.291 156 F C 0.192 176.018 175.800 0.044 0.000 1.122 156 F CA -0.596 57.406 58.000 0.003 0.000 1.427 156 F CB 0.552 39.543 39.000 -0.016 0.000 1.125 156 F HN 0.222 nan 8.300 nan 0.000 0.583 157 D N 0.074 120.350 120.400 -0.205 0.000 2.803 157 D HA 0.246 4.886 4.640 0.001 0.000 0.218 157 D C -2.103 174.129 176.300 -0.113 0.000 1.245 157 D CA -0.548 53.448 54.000 -0.007 0.000 0.821 157 D CB 1.537 42.508 40.800 0.286 0.000 1.626 157 D HN 0.004 nan 8.370 nan 0.000 0.487 158 N N 1.425 120.049 118.700 -0.127 0.000 2.571 158 N HA 0.092 4.833 4.740 0.001 0.000 0.286 158 N C 0.537 175.901 175.510 -0.244 0.000 1.138 158 N CA -0.111 52.844 53.050 -0.158 0.000 0.859 158 N CB 1.536 40.007 38.487 -0.027 0.000 1.414 158 N HN 0.304 nan 8.380 nan 0.000 0.529 159 S N 2.809 118.168 115.700 -0.568 0.000 2.382 159 S HA -0.142 4.328 4.470 0.001 0.000 0.228 159 S C 1.411 175.853 174.600 -0.265 0.000 1.027 159 S CA 0.843 58.752 58.200 -0.485 0.000 0.991 159 S CB -0.611 62.174 63.200 -0.691 0.000 0.823 159 S HN 0.558 nan 8.310 nan 0.000 0.469 160 Y N 3.280 123.496 120.300 -0.139 0.000 2.181 160 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 160 Y C 3.227 179.094 175.900 -0.055 0.000 1.179 160 Y CA 1.566 59.624 58.100 -0.070 0.000 1.179 160 Y CB -1.618 36.808 38.460 -0.057 0.000 0.973 160 Y HN 0.598 nan 8.280 nan 0.000 0.519 161 T N -1.984 112.622 114.554 0.088 0.000 3.007 161 T HA -0.098 4.253 4.350 0.001 0.000 0.270 161 T C 1.598 176.307 174.700 0.015 0.000 1.107 161 T CA 0.860 62.984 62.100 0.040 0.000 1.118 161 T CB -0.217 68.663 68.868 0.019 0.000 0.889 161 T HN 0.334 nan 8.240 nan 0.000 0.506 162 R N 0.603 121.099 120.500 -0.007 0.000 2.310 162 R HA 0.328 4.669 4.340 0.001 0.000 0.202 162 R C 1.828 178.129 176.300 0.001 0.000 0.933 162 R CA 0.336 56.432 56.100 -0.007 0.000 1.054 162 R CB -0.141 30.149 30.300 -0.017 0.000 0.985 162 R HN 0.549 nan 8.270 nan 0.000 0.489 163 G N 2.176 110.984 108.800 0.012 0.000 2.168 163 G HA2 -0.337 3.624 3.960 0.001 0.000 0.257 163 G HA3 -0.337 3.624 3.960 0.001 0.000 0.257 163 G C -0.223 174.683 174.900 0.010 0.000 0.997 163 G CA 0.941 46.054 45.100 0.022 0.000 0.708 163 G HN 0.550 nan 8.290 nan 0.000 0.520 164 E N -0.795 119.398 120.200 -0.011 0.000 2.375 164 E HA 0.636 4.986 4.350 0.001 0.000 0.280 164 E C -3.083 173.494 176.600 -0.040 0.000 0.972 164 E CA -2.215 54.176 56.400 -0.014 0.000 0.782 164 E CB 2.230 31.928 29.700 -0.003 0.000 1.229 164 E HN 0.111 nan 8.360 nan 0.000 0.439 165 P HA 0.158 nan 4.420 nan 0.000 0.274 165 P C -0.863 176.446 177.300 0.016 0.000 1.256 165 P CA -0.622 62.459 63.100 -0.031 0.000 0.795 165 P CB 0.788 32.477 31.700 -0.019 0.000 1.038 166 L N 0.069 121.337 121.223 0.075 0.000 2.334 166 L HA 0.549 4.889 4.340 0.001 0.000 0.276 166 L C -0.234 176.669 176.870 0.055 0.000 1.014 166 L CA -0.211 54.706 54.840 0.128 0.000 0.815 166 L CB 1.855 44.093 42.059 0.298 0.000 1.268 166 L HN 0.258 nan 8.230 nan 0.000 0.428 167 S N 3.592 119.311 115.700 0.033 0.000 2.501 167 S HA 0.900 5.370 4.470 0.001 0.000 0.301 167 S C -1.168 173.435 174.600 0.006 0.000 1.096 167 S CA -0.342 57.805 58.200 -0.088 0.000 1.063 167 S CB 0.626 63.803 63.200 -0.038 0.000 1.042 167 S HN 0.526 nan 8.310 nan 0.000 0.494 168 F N 0.470 120.401 119.950 -0.031 0.000 2.741 168 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 168 F C -0.908 174.870 175.800 -0.038 0.000 1.149 168 F CA -1.435 56.535 58.000 -0.051 0.000 0.930 168 F CB 0.713 39.652 39.000 -0.101 0.000 1.312 168 F HN 0.317 nan 8.300 nan 0.000 0.450 169 R N 1.859 122.524 120.500 0.274 0.000 2.389 169 R HA 0.312 4.652 4.340 0.001 0.000 0.295 169 R C 0.927 177.422 176.300 0.325 0.000 1.075 169 R CA -0.610 55.598 56.100 0.180 0.000 1.005 169 R CB 1.139 31.495 30.300 0.094 0.000 0.987 169 R HN 0.821 nan 8.270 nan 0.000 0.452 170 L N 2.646 123.999 121.223 0.217 0.000 2.081 170 L HA -0.218 4.123 4.340 0.001 0.000 0.212 170 L C 1.011 177.973 176.870 0.155 0.000 1.080 170 L CA 2.011 57.001 54.840 0.249 0.000 0.754 170 L CB -0.169 41.965 42.059 0.125 0.000 0.893 170 L HN 0.614 nan 8.230 nan 0.000 0.433 171 D N -0.994 119.459 120.400 0.088 0.000 2.349 171 D HA 0.061 4.701 4.640 0.001 0.000 0.224 171 D C 1.884 178.187 176.300 0.005 0.000 1.029 171 D CA 0.973 54.994 54.000 0.035 0.000 0.879 171 D CB 0.059 40.873 40.800 0.023 0.000 0.906 171 D HN 0.505 nan 8.370 nan 0.000 0.528 172 G N 0.534 109.339 108.800 0.009 0.000 3.088 172 G HA2 0.185 4.146 3.960 0.001 0.000 0.217 172 G HA3 0.185 4.146 3.960 0.001 0.000 0.217 172 G C 0.849 175.660 174.900 -0.148 0.000 1.159 172 G CA 0.128 45.201 45.100 -0.045 0.000 0.760 172 G HN 0.217 nan 8.290 nan 0.000 0.550 173 V N -1.031 118.755 119.914 -0.214 0.000 3.267 173 V HA 0.708 4.828 4.120 0.001 0.000 0.317 173 V C 0.693 176.624 176.094 -0.272 0.000 1.131 173 V CA -1.883 60.182 62.300 -0.391 0.000 1.031 173 V CB 1.262 32.637 31.823 -0.746 0.000 1.159 173 V HN 0.281 nan 8.190 nan 0.000 0.454 174 I N -1.947 118.420 120.570 -0.339 0.000 2.813 174 I HA 0.273 4.444 4.170 0.001 0.000 0.287 174 I C -1.611 174.443 176.117 -0.104 0.000 1.196 174 I CA -1.112 60.034 61.300 -0.256 0.000 1.421 174 I CB -0.182 37.593 38.000 -0.375 0.000 1.365 174 I HN 0.375 nan 8.210 nan 0.000 0.591 175 P HA -0.116 nan 4.420 nan 0.000 0.216 175 P C 1.608 178.919 177.300 0.019 0.000 1.150 175 P CA 1.777 64.863 63.100 -0.024 0.000 0.837 175 P CB -0.094 31.587 31.700 -0.032 0.000 0.786 176 G N -1.829 106.995 108.800 0.040 0.000 2.450 176 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 176 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 176 G C 1.133 176.063 174.900 0.051 0.000 1.130 176 G CA 0.438 45.574 45.100 0.061 0.000 0.760 176 G HN 0.243 nan 8.290 nan 0.000 0.557 177 W N 0.784 121.997 121.300 -0.145 0.000 2.481 177 W HA 0.146 4.805 4.660 -0.001 0.000 0.293 177 W C 2.936 179.404 176.519 -0.085 0.000 1.201 177 W CA 1.313 58.565 57.345 -0.154 0.000 1.328 177 W CB -0.636 28.660 29.460 -0.272 0.000 1.112 177 W HN 0.032 nan 8.180 nan 0.000 0.546 178 T N 0.031 114.679 114.554 0.156 0.000 2.665 178 T HA -0.315 4.036 4.350 0.001 0.000 0.268 178 T C 1.549 176.272 174.700 0.038 0.000 1.035 178 T CA 2.060 64.215 62.100 0.092 0.000 1.151 178 T CB -0.317 68.575 68.868 0.040 0.000 0.862 178 T HN 0.313 nan 8.240 nan 0.000 0.438 179 E N 0.281 120.484 120.200 0.004 0.000 2.051 179 E HA -0.038 4.313 4.350 0.001 0.000 0.189 179 E C 2.550 179.082 176.600 -0.115 0.000 0.979 179 E CA 0.944 57.318 56.400 -0.044 0.000 0.803 179 E CB -0.502 29.176 29.700 -0.037 0.000 0.761 179 E HN 0.476 nan 8.360 nan 0.000 0.451 180 G N 1.445 110.163 108.800 -0.137 0.000 2.440 180 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 180 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 180 G C 1.571 176.327 174.900 -0.240 0.000 1.154 180 G CA 0.681 45.630 45.100 -0.252 0.000 0.767 180 G HN 0.233 nan 8.290 nan 0.000 0.552 181 L N -0.256 120.882 121.223 -0.141 0.000 2.376 181 L HA 0.070 4.410 4.340 0.001 0.000 0.219 181 L C 2.634 179.456 176.870 -0.079 0.000 1.133 181 L CA 0.538 55.321 54.840 -0.095 0.000 0.816 181 L CB -0.100 41.965 42.059 0.009 0.000 0.933 181 L HN 0.181 nan 8.230 nan 0.000 0.449 182 K N -0.011 120.337 120.400 -0.085 0.000 2.442 182 K HA -0.076 4.245 4.320 0.001 0.000 0.198 182 K C 1.305 177.846 176.600 -0.099 0.000 1.042 182 K CA 0.577 56.819 56.287 -0.074 0.000 0.958 182 K CB -0.084 32.379 32.500 -0.062 0.000 0.766 182 K HN 0.316 nan 8.250 nan 0.000 0.474 183 N N 0.969 119.570 118.700 -0.164 0.000 2.515 183 N HA 0.026 4.766 4.740 0.001 0.000 0.185 183 N C 0.691 176.153 175.510 -0.080 0.000 1.109 183 N CA 0.651 53.599 53.050 -0.170 0.000 0.903 183 N CB 0.064 38.313 38.487 -0.396 0.000 0.969 183 N HN 0.337 nan 8.380 nan 0.000 0.450 184 I N -3.402 117.130 120.570 -0.065 0.000 3.322 184 I HA 0.537 4.707 4.170 0.001 0.000 0.313 184 I C -0.563 175.541 176.117 -0.022 0.000 1.129 184 I CA -1.063 60.221 61.300 -0.028 0.000 0.963 184 I CB 1.923 39.912 38.000 -0.019 0.000 1.273 184 I HN -0.390 nan 8.210 nan 0.000 0.473 185 K N 0.373 120.768 120.400 -0.009 0.000 2.349 185 K HA 0.421 4.742 4.320 0.001 0.000 0.243 185 K C -1.072 175.526 176.600 -0.004 0.000 1.058 185 K CA -1.109 55.174 56.287 -0.008 0.000 0.871 185 K CB 1.680 34.177 32.500 -0.004 0.000 1.337 185 K HN 0.512 nan 8.250 nan 0.000 0.469 186 K N 0.393 120.790 120.400 -0.005 0.000 2.491 186 K HA -0.031 4.289 4.320 0.001 0.000 0.279 186 K C 0.499 177.102 176.600 0.005 0.000 1.026 186 K CA 1.514 57.799 56.287 -0.003 0.000 1.070 186 K CB -0.209 32.287 32.500 -0.006 0.000 0.887 186 K HN 0.742 nan 8.250 nan 0.000 0.481 187 G N 2.380 111.187 108.800 0.011 0.000 2.213 187 G HA2 -0.220 3.741 3.960 0.001 0.000 0.236 187 G HA3 -0.220 3.741 3.960 0.001 0.000 0.236 187 G C 0.388 175.303 174.900 0.025 0.000 0.991 187 G CA -0.152 44.960 45.100 0.019 0.000 0.629 187 G HN 0.981 nan 8.290 nan 0.000 0.517 188 G N -0.254 108.559 108.800 0.021 0.000 2.580 188 G HA2 0.598 4.558 3.960 0.001 0.000 0.278 188 G HA3 0.598 4.558 3.960 0.001 0.000 0.278 188 G C -0.246 174.674 174.900 0.034 0.000 1.212 188 G CA -0.146 44.969 45.100 0.025 0.000 0.939 188 G HN 0.492 nan 8.290 nan 0.000 0.513 189 K N -0.700 119.725 120.400 0.040 0.000 2.464 189 K HA 0.649 4.969 4.320 0.001 0.000 0.253 189 K C -1.240 175.389 176.600 0.049 0.000 0.933 189 K CA -0.593 55.726 56.287 0.052 0.000 0.801 189 K CB 2.958 35.499 32.500 0.068 0.000 1.271 189 K HN 0.422 nan 8.250 nan 0.000 0.430 190 I N 1.005 121.600 120.570 0.041 0.000 2.841 190 I HA 0.289 4.459 4.170 0.001 0.000 0.298 190 I C -1.844 174.309 176.117 0.060 0.000 1.304 190 I CA -0.741 60.591 61.300 0.053 0.000 1.019 190 I CB 2.144 40.149 38.000 0.008 0.000 1.282 190 I HN 0.550 nan 8.210 nan 0.000 0.432 191 K N 7.587 128.060 120.400 0.122 0.000 2.213 191 K HA 0.630 4.950 4.320 0.001 0.000 0.270 191 K C -1.893 174.808 176.600 0.169 0.000 1.002 191 K CA -0.556 55.815 56.287 0.140 0.000 0.868 191 K CB 1.109 33.715 32.500 0.177 0.000 1.093 191 K HN 0.589 nan 8.250 nan 0.000 0.454 192 L N 4.567 125.864 121.223 0.123 0.000 2.322 192 L HA 0.468 4.809 4.340 0.001 0.000 0.281 192 L C -0.862 176.129 176.870 0.201 0.000 1.014 192 L CA -1.299 53.623 54.840 0.136 0.000 0.815 192 L CB 1.968 43.992 42.059 -0.058 0.000 1.247 192 L HN 0.370 nan 8.230 nan 0.000 0.421 193 V N 5.260 125.312 119.914 0.231 0.000 2.304 193 V HA 0.404 4.525 4.120 0.001 0.000 0.278 193 V C 0.031 176.251 176.094 0.210 0.000 1.018 193 V CA -0.185 62.242 62.300 0.212 0.000 0.814 193 V CB 1.506 33.489 31.823 0.265 0.000 1.021 193 V HN 0.513 nan 8.190 nan 0.000 0.440 194 I N 7.444 128.134 120.570 0.200 0.000 2.339 194 I HA 0.397 4.568 4.170 0.001 0.000 0.290 194 I C -2.306 173.892 176.117 0.135 0.000 0.994 194 I CA -2.190 59.220 61.300 0.183 0.000 1.191 194 I CB 2.116 40.266 38.000 0.250 0.000 1.343 194 I HN 0.351 nan 8.210 nan 0.000 0.458 195 P HA 0.089 nan 4.420 nan 0.000 0.269 195 P C -2.018 175.317 177.300 0.058 0.000 1.209 195 P CA -1.264 61.883 63.100 0.078 0.000 0.776 195 P CB -0.039 31.703 31.700 0.070 0.000 0.876 196 P HA -0.210 nan 4.420 nan 0.000 0.217 196 P C 1.120 178.426 177.300 0.011 0.000 1.148 196 P CA 1.702 64.820 63.100 0.031 0.000 0.828 196 P CB -0.210 31.506 31.700 0.027 0.000 0.783 197 E N -0.167 120.040 120.200 0.013 0.000 2.418 197 E HA -0.061 4.290 4.350 0.001 0.000 0.197 197 E C 1.614 178.205 176.600 -0.016 0.000 1.026 197 E CA 0.666 57.066 56.400 -0.001 0.000 0.862 197 E CB -0.798 28.907 29.700 0.008 0.000 0.799 197 E HN 0.366 nan 8.360 nan 0.000 0.518 198 L N 0.005 121.223 121.223 -0.008 0.000 2.667 198 L HA 0.379 4.720 4.340 0.001 0.000 0.232 198 L C 1.205 178.033 176.870 -0.070 0.000 1.138 198 L CA 0.036 54.864 54.840 -0.021 0.000 0.921 198 L CB 0.222 42.293 42.059 0.020 0.000 1.180 198 L HN 0.086 nan 8.230 nan 0.000 0.487 199 A N -1.115 121.640 122.820 -0.108 0.000 2.970 199 A HA 0.334 4.655 4.320 0.001 0.000 0.197 199 A C 0.225 177.529 177.584 -0.467 0.000 1.411 199 A CA -0.073 51.801 52.037 -0.272 0.000 1.518 199 A CB -0.162 18.809 19.000 -0.048 0.000 1.658 199 A HN 0.103 nan 8.150 nan 0.000 0.539 200 Y N 0.957 121.251 120.300 -0.012 0.000 2.485 200 Y HA 0.425 4.977 4.550 0.002 0.000 0.260 200 Y C 1.644 177.525 175.900 -0.032 0.000 1.173 200 Y CA 0.194 58.272 58.100 -0.036 0.000 1.252 200 Y CB -0.165 38.257 38.460 -0.063 0.000 1.123 200 Y HN 1.017 nan 8.280 nan 0.000 0.524 201 G N 1.018 109.851 108.800 0.056 0.000 2.601 201 G HA2 -0.435 3.526 3.960 0.001 0.000 0.261 201 G HA3 -0.435 3.526 3.960 0.001 0.000 0.261 201 G C 1.025 175.945 174.900 0.035 0.000 1.289 201 G CA 0.457 45.577 45.100 0.032 0.000 0.920 201 G HN 0.360 nan 8.290 nan 0.000 0.571 202 K N -0.039 120.373 120.400 0.020 0.000 2.148 202 K HA 0.232 4.553 4.320 0.001 0.000 0.204 202 K C 2.831 179.437 176.600 0.009 0.000 1.050 202 K CA 2.049 58.343 56.287 0.012 0.000 0.942 202 K CB -0.405 32.099 32.500 0.006 0.000 0.724 202 K HN 0.859 nan 8.250 nan 0.000 0.446 203 A N 0.684 123.513 122.820 0.015 0.000 2.021 203 A HA 0.226 4.546 4.320 0.001 0.000 0.216 203 A C 1.080 178.663 177.584 -0.002 0.000 1.163 203 A CA 0.944 52.984 52.037 0.005 0.000 0.676 203 A CB -0.742 18.263 19.000 0.008 0.000 0.818 203 A HN 0.534 nan 8.150 nan 0.000 0.453 204 G N -1.412 107.401 108.800 0.022 0.000 2.692 204 G HA2 0.086 4.047 3.960 0.001 0.000 0.248 204 G HA3 0.086 4.047 3.960 0.001 0.000 0.248 204 G C 0.079 174.928 174.900 -0.085 0.000 1.340 204 G CA 0.695 45.785 45.100 -0.017 0.000 0.896 204 G HN 1.956 nan 8.290 nan 0.000 0.570 205 V N -4.738 115.054 119.914 -0.203 0.000 3.202 205 V HA 0.844 4.964 4.120 0.001 0.000 0.306 205 V C -2.753 173.218 176.094 -0.206 0.000 1.283 205 V CA -1.728 60.435 62.300 -0.229 0.000 1.065 205 V CB 1.556 33.143 31.823 -0.393 0.000 1.079 205 V HN 0.864 nan 8.190 nan 0.000 0.448 206 P HA 0.341 nan 4.420 nan 0.000 0.261 206 P C 0.964 178.185 177.300 -0.132 0.000 1.183 206 P CA 2.133 65.164 63.100 -0.115 0.000 0.761 206 P CB 0.502 32.153 31.700 -0.082 0.000 0.785 207 G N 3.051 111.789 108.800 -0.103 0.000 2.253 207 G HA2 -0.233 3.728 3.960 0.001 0.000 0.251 207 G HA3 -0.233 3.728 3.960 0.001 0.000 0.251 207 G C 0.140 174.939 174.900 -0.169 0.000 0.998 207 G CA -0.289 44.755 45.100 -0.092 0.000 0.621 207 G HN 0.529 nan 8.290 nan 0.000 0.524 208 I N 2.342 122.770 120.570 -0.236 0.000 2.437 208 I HA 0.273 4.444 4.170 0.001 0.000 0.279 208 I C -2.326 173.688 176.117 -0.171 0.000 1.028 208 I CA -2.020 59.108 61.300 -0.286 0.000 1.142 208 I CB 2.026 39.761 38.000 -0.442 0.000 1.266 208 I HN -0.120 nan 8.210 nan 0.000 0.461 209 P HA 0.137 nan 4.420 nan 0.000 0.271 209 P C -2.489 174.778 177.300 -0.055 0.000 1.233 209 P CA -1.042 62.013 63.100 -0.075 0.000 0.789 209 P CB -0.344 31.320 31.700 -0.058 0.000 0.951 210 P HA -0.090 nan 4.420 nan 0.000 0.263 210 P C -0.115 177.178 177.300 -0.011 0.000 1.175 210 P CA 0.845 63.934 63.100 -0.018 0.000 0.761 210 P CB -0.263 31.427 31.700 -0.016 0.000 0.794 211 N N -0.292 118.410 118.700 0.003 0.000 2.716 211 N HA -0.164 4.577 4.740 0.001 0.000 0.250 211 N C -0.755 174.755 175.510 -0.000 0.000 1.033 211 N CA 0.961 54.016 53.050 0.008 0.000 0.727 211 N CB -1.508 36.983 38.487 0.006 0.000 0.950 211 N HN 0.271 nan 8.380 nan 0.000 0.541 212 S N 0.006 115.701 115.700 -0.007 0.000 2.523 212 S HA 0.253 4.723 4.470 0.001 0.000 0.275 212 S C 0.651 175.243 174.600 -0.013 0.000 1.281 212 S CA -0.312 57.871 58.200 -0.029 0.000 1.050 212 S CB 1.209 64.367 63.200 -0.070 0.000 0.937 212 S HN 0.160 nan 8.310 nan 0.000 0.492 213 T N 4.576 119.110 114.554 -0.033 0.000 2.851 213 T HA 0.361 4.712 4.350 0.001 0.000 0.298 213 T C -0.073 174.603 174.700 -0.040 0.000 0.977 213 T CA -0.190 61.898 62.100 -0.020 0.000 1.126 213 T CB -0.030 68.813 68.868 -0.041 0.000 0.916 213 T HN 0.339 nan 8.240 nan 0.000 0.529 214 L N 3.167 124.415 121.223 0.043 0.000 2.334 214 L HA 0.656 4.997 4.340 0.001 0.000 0.276 214 L C -0.469 176.411 176.870 0.017 0.000 1.014 214 L CA -1.228 53.639 54.840 0.045 0.000 0.815 214 L CB 1.704 43.873 42.059 0.185 0.000 1.268 214 L HN 0.275 nan 8.230 nan 0.000 0.428 215 V N 2.818 122.662 119.914 -0.117 0.000 2.357 215 V HA 0.407 4.527 4.120 0.001 0.000 0.284 215 V C -0.634 175.345 176.094 -0.192 0.000 1.018 215 V CA -0.249 61.993 62.300 -0.097 0.000 0.841 215 V CB 1.079 32.824 31.823 -0.131 0.000 0.991 215 V HN 0.380 nan 8.190 nan 0.000 0.437 216 F N 2.327 122.342 119.950 0.108 0.000 2.482 216 F HA 0.500 5.028 4.527 0.001 0.000 0.331 216 F C 0.362 176.199 175.800 0.062 0.000 1.115 216 F CA -0.755 57.325 58.000 0.133 0.000 0.955 216 F CB 1.767 40.855 39.000 0.147 0.000 1.136 216 F HN 0.411 nan 8.300 nan 0.000 0.452 217 D N 3.835 124.405 120.400 0.283 0.000 2.373 217 D HA 0.366 5.007 4.640 0.001 0.000 0.227 217 D C -0.650 175.814 176.300 0.273 0.000 1.091 217 D CA 0.041 54.169 54.000 0.213 0.000 0.840 217 D CB 1.970 42.873 40.800 0.172 0.000 1.060 217 D HN 0.090 nan 8.370 nan 0.000 0.502 218 V N 2.448 122.455 119.914 0.155 0.000 2.513 218 V HA 0.301 4.421 4.120 0.001 0.000 0.299 218 V C 0.226 176.392 176.094 0.120 0.000 1.035 218 V CA -0.822 61.556 62.300 0.130 0.000 0.889 218 V CB 2.198 33.928 31.823 -0.155 0.000 0.988 218 V HN 0.325 nan 8.190 nan 0.000 0.440 219 E N 3.271 123.566 120.200 0.158 0.000 2.145 219 E HA 0.446 4.796 4.350 0.001 0.000 0.270 219 E C -1.218 175.437 176.600 0.091 0.000 0.906 219 E CA -0.893 55.579 56.400 0.120 0.000 0.761 219 E CB 2.500 32.291 29.700 0.152 0.000 1.116 219 E HN 0.477 nan 8.360 nan 0.000 0.408 220 L N 5.182 126.438 121.223 0.055 0.000 2.261 220 L HA 0.207 4.547 4.340 0.001 0.000 0.289 220 L C -0.071 176.812 176.870 0.021 0.000 1.059 220 L CA 0.366 55.225 54.840 0.033 0.000 0.816 220 L CB 0.258 42.324 42.059 0.011 0.000 1.191 220 L HN 0.711 nan 8.230 nan 0.000 0.431 221 L N 2.564 123.794 121.223 0.013 0.000 2.253 221 L HA 0.326 4.666 4.340 0.001 0.000 0.205 221 L C 0.055 176.920 176.870 -0.009 0.000 1.078 221 L CA 0.321 55.165 54.840 0.007 0.000 0.805 221 L CB -0.030 42.033 42.059 0.006 0.000 0.963 221 L HN 0.582 nan 8.230 nan 0.000 0.459 222 D N -1.664 118.719 120.400 -0.029 0.000 2.655 222 D HA 0.466 5.106 4.640 0.001 0.000 0.229 222 D C -1.426 174.841 176.300 -0.054 0.000 1.229 222 D CA -0.170 53.809 54.000 -0.036 0.000 0.807 222 D CB 3.113 43.891 40.800 -0.037 0.000 1.514 222 D HN -0.353 nan 8.370 nan 0.000 0.444 223 V N 3.076 122.964 119.914 -0.044 0.000 2.482 223 V HA 0.532 4.653 4.120 0.001 0.000 0.295 223 V C -0.189 175.882 176.094 -0.039 0.000 1.026 223 V CA -0.639 61.633 62.300 -0.047 0.000 0.856 223 V CB 1.490 33.294 31.823 -0.033 0.000 1.001 223 V HN 0.624 nan 8.190 nan 0.000 0.424 224 K N 0.000 120.373 120.400 -0.044 0.000 2.780 224 K HA 0.000 4.320 4.320 0.001 0.000 0.191 224 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 224 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543