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 1jx0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERXXXXXXX XXKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEFSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NEGA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.014 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 5 I N 0.958 121.544 120.570 0.026 0.000 2.412 5 I HA 0.837 5.007 4.170 -0.001 0.000 0.296 5 I C -0.380 175.773 176.117 0.060 0.000 0.987 5 I CA -0.418 60.910 61.300 0.048 0.000 1.180 5 I CB 1.896 39.936 38.000 0.067 0.000 1.340 5 I HN 0.060 nan 8.210 nan 0.000 0.455 6 T N 4.651 119.243 114.554 0.064 0.000 2.859 6 T HA 0.741 5.091 4.350 -0.001 0.000 0.281 6 T C -0.208 174.543 174.700 0.086 0.000 1.005 6 T CA -0.431 61.709 62.100 0.065 0.000 1.025 6 T CB 1.136 70.033 68.868 0.049 0.000 0.977 6 T HN 0.884 nan 8.240 nan 0.000 0.458 7 A N 5.009 127.889 122.820 0.099 0.000 2.306 7 A HA 0.737 5.057 4.320 -0.001 0.000 0.314 7 A C 0.002 177.652 177.584 0.111 0.000 1.164 7 A CA -0.729 51.388 52.037 0.132 0.000 0.822 7 A CB 0.246 19.344 19.000 0.163 0.000 1.130 7 A HN 0.880 nan 8.150 nan 0.000 0.496 8 I N 1.220 121.856 120.570 0.111 0.000 2.577 8 I HA 0.467 4.636 4.170 -0.001 0.000 0.300 8 I C 0.538 176.743 176.117 0.147 0.000 0.990 8 I CA -0.256 61.085 61.300 0.068 0.000 1.283 8 I CB 1.982 39.958 38.000 -0.039 0.000 1.411 8 I HN 0.758 nan 8.210 nan 0.000 0.515 9 T N 1.748 116.366 114.554 0.106 0.000 2.881 9 T HA 0.624 4.974 4.350 -0.001 0.000 0.290 9 T C -0.915 173.838 174.700 0.089 0.000 1.000 9 T CA -0.674 61.518 62.100 0.153 0.000 0.978 9 T CB 1.643 70.581 68.868 0.117 0.000 0.997 9 T HN 0.237 nan 8.240 nan 0.000 0.443 10 V N 3.970 123.953 119.914 0.116 0.000 2.409 10 V HA 0.478 4.598 4.120 -0.001 0.000 0.290 10 V C -0.069 176.076 176.094 0.084 0.000 1.017 10 V CA -0.466 61.868 62.300 0.057 0.000 0.841 10 V CB 0.983 32.800 31.823 -0.009 0.000 1.003 10 V HN 1.112 nan 8.190 nan 0.000 0.426 11 E N 5.201 125.436 120.200 0.060 0.000 2.271 11 E HA -0.263 4.086 4.350 -0.001 0.000 0.223 11 E C 1.118 177.759 176.600 0.068 0.000 1.223 11 E CA 1.023 57.458 56.400 0.058 0.000 0.704 11 E CB -0.903 28.832 29.700 0.059 0.000 1.194 11 E HN 1.149 nan 8.360 nan 0.000 0.375 12 N N -0.952 117.788 118.700 0.067 0.000 2.951 12 N HA -0.282 4.458 4.740 -0.001 0.000 0.218 12 N C -0.227 175.332 175.510 0.081 0.000 0.858 12 N CA 1.679 54.768 53.050 0.065 0.000 1.050 12 N CB -1.183 37.334 38.487 0.050 0.000 1.012 12 N HN 0.361 nan 8.380 nan 0.000 0.611 13 L N 2.392 123.683 121.223 0.112 0.000 2.334 13 L HA 0.246 4.586 4.340 -0.001 0.000 0.286 13 L C 0.852 177.861 176.870 0.232 0.000 1.108 13 L CA -0.036 54.886 54.840 0.137 0.000 0.875 13 L CB 0.725 42.889 42.059 0.175 0.000 1.246 13 L HN 0.196 nan 8.230 nan 0.000 0.439 14 E N 2.602 122.892 120.200 0.151 0.000 2.349 14 E HA 0.144 4.493 4.350 -0.001 0.000 0.265 14 E C -1.489 175.226 176.600 0.191 0.000 1.064 14 E CA -0.521 56.004 56.400 0.209 0.000 0.886 14 E CB 0.903 30.676 29.700 0.122 0.000 1.036 14 E HN 0.304 nan 8.360 nan 0.000 0.413 15 Y N 3.422 123.787 120.300 0.108 0.000 2.376 15 Y HA 0.268 4.818 4.550 -0.001 0.000 0.326 15 Y C -1.968 174.066 175.900 0.223 0.000 0.970 15 Y CA -2.535 55.676 58.100 0.185 0.000 1.248 15 Y CB 1.344 39.887 38.460 0.138 0.000 1.117 15 Y HN 0.417 nan 8.280 nan 0.000 0.476 16 P HA -0.043 nan 4.420 nan 0.000 0.269 16 P C 0.134 177.659 177.300 0.375 0.000 1.211 16 P CA 0.254 63.506 63.100 0.254 0.000 0.781 16 P CB 1.139 32.929 31.700 0.151 0.000 0.877 17 A N 1.088 124.073 122.820 0.275 0.000 2.307 17 A HA 0.379 4.698 4.320 -0.001 0.000 0.218 17 A C 0.389 178.186 177.584 0.355 0.000 1.228 17 A CA 0.244 52.460 52.037 0.299 0.000 0.857 17 A CB -0.132 18.985 19.000 0.195 0.000 0.897 17 A HN 0.390 nan 8.150 nan 0.000 0.495 18 V N -0.683 119.424 119.914 0.322 0.000 3.108 18 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 18 V C -1.158 175.005 176.094 0.115 0.000 1.436 18 V CA -0.154 62.299 62.300 0.255 0.000 1.001 18 V CB 2.224 34.152 31.823 0.176 0.000 1.141 18 V HN 0.694 nan 8.190 nan 0.000 0.443 19 V N 0.797 120.743 119.914 0.053 0.000 3.216 19 V HA 0.936 5.055 4.120 -0.001 0.000 0.302 19 V C -0.817 175.295 176.094 0.031 0.000 1.286 19 V CA -0.578 61.701 62.300 -0.035 0.000 1.048 19 V CB 2.341 34.026 31.823 -0.230 0.000 1.081 19 V HN 0.807 nan 8.190 nan 0.000 0.442 20 T N 1.656 116.207 114.554 -0.005 0.000 2.928 20 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 20 T C -0.369 174.325 174.700 -0.010 0.000 1.000 20 T CA -0.064 62.026 62.100 -0.017 0.000 0.989 20 T CB 1.418 70.257 68.868 -0.047 0.000 1.005 20 T HN 1.282 nan 8.240 nan 0.000 0.442 21 S N 3.663 119.398 115.700 0.059 0.000 2.533 21 S HA 0.178 4.648 4.470 -0.001 0.000 0.282 21 S C -1.648 172.922 174.600 -0.050 0.000 1.304 21 S CA -0.944 57.273 58.200 0.029 0.000 1.063 21 S CB 0.521 63.813 63.200 0.154 0.000 0.881 21 S HN 0.375 nan 8.310 nan 0.000 0.493 22 P HA 0.079 nan 4.420 nan 0.000 0.236 22 P C 0.990 178.247 177.300 -0.072 0.000 1.177 22 P CA 0.136 63.183 63.100 -0.088 0.000 0.773 22 P CB 0.223 31.853 31.700 -0.117 0.000 0.878 23 V N -0.344 119.528 119.914 -0.070 0.000 2.374 23 V HA -0.107 4.012 4.120 -0.001 0.000 0.241 23 V C 2.355 178.436 176.094 -0.021 0.000 1.034 23 V CA 2.495 64.766 62.300 -0.049 0.000 1.037 23 V CB -1.467 30.322 31.823 -0.057 0.000 0.682 23 V HN 0.215 nan 8.190 nan 0.000 0.463 24 T N -2.871 111.683 114.554 0.001 0.000 3.051 24 T HA 0.256 4.605 4.350 -0.001 0.000 0.255 24 T C 1.656 176.344 174.700 -0.020 0.000 1.085 24 T CA 1.031 63.136 62.100 0.009 0.000 1.109 24 T CB 0.584 69.484 68.868 0.054 0.000 0.921 24 T HN 0.954 nan 8.240 nan 0.000 0.488 25 G N 1.729 110.507 108.800 -0.037 0.000 2.184 25 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 25 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 25 G C 0.052 174.894 174.900 -0.098 0.000 0.975 25 G CA 0.414 45.481 45.100 -0.055 0.000 0.642 25 G HN 0.676 nan 8.290 nan 0.000 0.536 26 K N 0.608 120.921 120.400 -0.144 0.000 2.168 26 K HA 0.568 4.888 4.320 -0.001 0.000 0.258 26 K C 0.109 176.402 176.600 -0.512 0.000 1.010 26 K CA 0.084 56.189 56.287 -0.303 0.000 0.929 26 K CB 0.911 33.204 32.500 -0.345 0.000 0.998 26 K HN 0.181 nan 8.250 nan 0.000 0.479 27 S N 1.070 116.450 115.700 -0.533 0.000 2.503 27 S HA 0.529 4.998 4.470 -0.001 0.000 0.301 27 S C -1.259 173.038 174.600 -0.506 0.000 1.087 27 S CA -0.879 57.077 58.200 -0.408 0.000 1.042 27 S CB 0.506 63.622 63.200 -0.140 0.000 1.043 27 S HN 0.380 nan 8.310 nan 0.000 0.489 28 Y N 1.002 121.350 120.300 0.080 0.000 2.512 28 Y HA 0.636 5.185 4.550 -0.001 0.000 0.348 28 Y C -0.358 175.718 175.900 0.293 0.000 0.990 28 Y CA -1.674 56.507 58.100 0.135 0.000 1.033 28 Y CB 0.854 39.365 38.460 0.086 0.000 1.259 28 Y HN 0.729 nan 8.280 nan 0.000 0.461 29 F N 0.525 120.706 119.950 0.385 0.000 2.432 29 F HA 0.680 5.207 4.527 -0.001 0.000 0.329 29 F C -0.579 175.418 175.800 0.328 0.000 1.076 29 F CA -1.585 56.605 58.000 0.317 0.000 1.018 29 F CB 0.806 39.896 39.000 0.149 0.000 1.201 29 F HN 0.334 nan 8.300 nan 0.000 0.489 30 L N 4.184 125.577 121.223 0.283 0.000 2.433 30 L HA 0.381 4.720 4.340 -0.001 0.000 0.284 30 L C 1.167 177.951 176.870 -0.143 0.000 1.120 30 L CA 0.365 54.989 54.840 -0.361 0.000 0.879 30 L CB 0.264 42.140 42.059 -0.306 0.000 1.232 30 L HN 0.955 nan 8.230 nan 0.000 0.454 31 G N 3.490 112.129 108.800 -0.269 0.000 2.432 31 G HA2 0.308 4.268 3.960 -0.001 0.000 0.219 31 G HA3 0.308 4.268 3.960 -0.001 0.000 0.219 31 G C 0.633 175.498 174.900 -0.059 0.000 1.135 31 G CA 0.617 45.666 45.100 -0.085 0.000 0.767 31 G HN 1.112 nan 8.290 nan 0.000 0.550 32 G N -2.313 106.389 108.800 -0.163 0.000 2.384 32 G HA2 0.634 4.594 3.960 -0.001 0.000 0.300 32 G HA3 0.634 4.594 3.960 -0.001 0.000 0.300 32 G C -1.517 173.252 174.900 -0.219 0.000 1.582 32 G CA 0.065 45.086 45.100 -0.133 0.000 0.875 32 G HN 1.119 nan 8.290 nan 0.000 0.628 33 A N -0.601 122.074 122.820 -0.242 0.000 2.520 33 A HA 1.088 5.408 4.320 -0.001 0.000 0.298 33 A C 0.106 177.517 177.584 -0.288 0.000 1.051 33 A CA 0.285 52.096 52.037 -0.377 0.000 0.690 33 A CB 1.831 20.374 19.000 -0.763 0.000 1.281 33 A HN 2.437 nan 8.150 nan 0.000 0.402 34 G N -0.049 108.598 108.800 -0.253 0.000 2.663 34 G HA2 0.597 4.557 3.960 -0.001 0.000 0.299 34 G HA3 0.597 4.557 3.960 -0.001 0.000 0.299 34 G C -1.201 173.639 174.900 -0.099 0.000 1.372 34 G CA -0.668 44.339 45.100 -0.155 0.000 0.781 34 G HN 0.743 nan 8.290 nan 0.000 0.491 35 E N -0.229 119.939 120.200 -0.053 0.000 2.349 35 E HA 0.633 4.983 4.350 -0.001 0.000 0.262 35 E C -0.080 176.521 176.600 0.002 0.000 1.088 35 E CA -0.085 56.308 56.400 -0.013 0.000 0.899 35 E CB 1.383 31.077 29.700 -0.009 0.000 1.044 35 E HN 0.328 nan 8.360 nan 0.000 0.420 47 F N 0.193 120.158 119.950 0.024 0.000 2.784 47 F HA 0.086 4.612 4.527 -0.001 0.000 0.316 47 F C 0.707 176.522 175.800 0.025 0.000 1.026 47 F CA 0.029 58.048 58.000 0.032 0.000 1.188 47 F CB 1.705 40.733 39.000 0.047 0.000 0.999 47 F HN 0.527 nan 8.300 nan 0.000 0.605 48 T N -0.137 114.551 114.554 0.223 0.000 2.802 48 T HA 0.695 5.044 4.350 -0.001 0.000 0.311 48 T C -1.890 172.864 174.700 0.089 0.000 1.405 48 T CA -0.287 61.876 62.100 0.105 0.000 1.016 48 T CB 1.564 70.452 68.868 0.034 0.000 1.352 48 T HN 0.102 nan 8.240 nan 0.000 0.498 49 A N 2.197 125.067 122.820 0.083 0.000 2.340 49 A HA 0.920 5.239 4.320 -0.001 0.000 0.331 49 A C -0.883 176.760 177.584 0.098 0.000 1.140 49 A CA -0.786 51.298 52.037 0.078 0.000 0.801 49 A CB 0.756 19.851 19.000 0.158 0.000 1.234 49 A HN 0.848 nan 8.150 nan 0.000 0.469 50 I N 0.647 121.211 120.570 -0.010 0.000 2.686 50 I HA 0.602 4.772 4.170 -0.001 0.000 0.295 50 I C 0.240 176.272 176.117 -0.143 0.000 1.114 50 I CA -0.571 60.750 61.300 0.034 0.000 1.038 50 I CB 2.764 40.792 38.000 0.048 0.000 1.238 50 I HN 0.778 nan 8.210 nan 0.000 0.420 51 G N 4.242 113.081 108.800 0.065 0.000 2.617 51 G HA2 0.622 4.581 3.960 -0.001 0.000 0.306 51 G HA3 0.622 4.581 3.960 -0.001 0.000 0.306 51 G C -1.478 173.456 174.900 0.057 0.000 1.360 51 G CA -0.407 44.667 45.100 -0.043 0.000 0.983 51 G HN 0.285 nan 8.290 nan 0.000 0.496 52 V N 2.561 122.403 119.914 -0.121 0.000 2.347 52 V HA 0.372 4.492 4.120 -0.001 0.000 0.280 52 V C -1.043 174.908 176.094 -0.239 0.000 1.021 52 V CA -0.615 61.631 62.300 -0.091 0.000 0.847 52 V CB 0.485 32.254 31.823 -0.090 0.000 0.990 52 V HN 0.647 nan 8.190 nan 0.000 0.444 53 Y N 5.350 125.598 120.300 -0.087 0.000 2.335 53 Y HA 0.662 5.212 4.550 -0.001 0.000 0.338 53 Y C 0.024 175.788 175.900 -0.226 0.000 0.977 53 Y CA -0.647 57.352 58.100 -0.169 0.000 1.114 53 Y CB 1.701 40.072 38.460 -0.150 0.000 1.182 53 Y HN 0.461 nan 8.280 nan 0.000 0.463 54 L N 2.805 123.848 121.223 -0.301 0.000 2.322 54 L HA 0.450 4.790 4.340 -0.001 0.000 0.281 54 L C 0.125 176.924 176.870 -0.118 0.000 1.014 54 L CA -1.026 53.679 54.840 -0.226 0.000 0.815 54 L CB 1.555 43.357 42.059 -0.429 0.000 1.247 54 L HN 0.573 nan 8.230 nan 0.000 0.421 55 E N 1.515 121.880 120.200 0.274 0.000 2.565 55 E HA -0.152 4.198 4.350 -0.001 0.000 0.268 55 E C 0.185 176.884 176.600 0.164 0.000 1.000 55 E CA 0.048 56.558 56.400 0.184 0.000 0.964 55 E CB 0.832 30.646 29.700 0.190 0.000 0.955 55 E HN 0.724 nan 8.360 nan 0.000 0.459 56 D N 3.457 123.983 120.400 0.211 0.000 2.309 56 D HA -0.209 4.431 4.640 -0.001 0.000 0.212 56 D C 1.687 178.057 176.300 0.117 0.000 0.968 56 D CA 1.052 55.228 54.000 0.293 0.000 0.882 56 D CB -0.560 40.334 40.800 0.156 0.000 0.918 56 D HN 0.610 nan 8.370 nan 0.000 0.503 57 I N -2.887 117.718 120.570 0.059 0.000 2.830 57 I HA 0.098 4.267 4.170 -0.001 0.000 0.263 57 I C 2.097 178.183 176.117 -0.052 0.000 1.230 57 I CA 0.617 61.937 61.300 0.034 0.000 1.480 57 I CB -0.299 37.754 38.000 0.089 0.000 1.095 57 I HN -0.017 nan 8.210 nan 0.000 0.455 58 A N 1.760 124.417 122.820 -0.271 0.000 1.902 58 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 58 A C 2.382 179.823 177.584 -0.238 0.000 1.181 58 A CA 2.003 53.553 52.037 -0.811 0.000 0.623 58 A CB -1.080 17.094 19.000 -1.378 0.000 0.818 58 A HN 0.338 nan 8.150 nan 0.000 0.443 59 V N -0.012 119.874 119.914 -0.047 0.000 2.469 59 V HA -0.299 3.821 4.120 -0.001 0.000 0.251 59 V C 2.989 179.084 176.094 0.002 0.000 1.064 59 V CA 1.961 64.239 62.300 -0.037 0.000 1.066 59 V CB -1.298 30.412 31.823 -0.190 0.000 0.667 59 V HN 0.635 nan 8.190 nan 0.000 0.461 60 A N -0.838 121.981 122.820 -0.001 0.000 1.855 60 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 60 A C 2.500 180.131 177.584 0.079 0.000 1.191 60 A CA 2.161 54.217 52.037 0.031 0.000 0.613 60 A CB -0.824 18.196 19.000 0.033 0.000 0.829 60 A HN 0.459 nan 8.150 nan 0.000 0.442 61 S N -0.110 115.660 115.700 0.116 0.000 2.378 61 S HA -0.160 4.310 4.470 -0.001 0.000 0.221 61 S C 1.879 176.622 174.600 0.239 0.000 1.037 61 S CA 1.690 60.020 58.200 0.216 0.000 1.069 61 S CB -0.634 62.818 63.200 0.419 0.000 1.006 61 S HN 0.487 nan 8.310 nan 0.000 0.423 62 L N 1.239 122.638 121.223 0.293 0.000 2.137 62 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 62 L C 2.649 179.728 176.870 0.348 0.000 1.085 62 L CA 1.250 56.361 54.840 0.452 0.000 0.760 62 L CB -0.902 41.417 42.059 0.434 0.000 0.893 62 L HN 0.350 nan 8.230 nan 0.000 0.434 63 A N 0.307 123.237 122.820 0.182 0.000 2.024 63 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 63 A C 2.583 180.185 177.584 0.031 0.000 1.164 63 A CA 1.620 53.715 52.037 0.097 0.000 0.643 63 A CB -0.534 18.497 19.000 0.051 0.000 0.806 63 A HN 0.435 nan 8.150 nan 0.000 0.451 64 A N -0.762 122.074 122.820 0.027 0.000 1.978 64 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 64 A C 2.032 179.520 177.584 -0.161 0.000 1.170 64 A CA 2.002 54.015 52.037 -0.039 0.000 0.636 64 A CB -0.205 18.794 19.000 -0.002 0.000 0.810 64 A HN 0.575 nan 8.150 nan 0.000 0.448 65 K N -3.592 116.613 120.400 -0.325 0.000 2.511 65 K HA 0.121 4.441 4.320 -0.001 0.000 0.209 65 K C 0.915 176.987 176.600 -0.881 0.000 1.301 65 K CA 0.169 56.036 56.287 -0.699 0.000 0.967 65 K CB 0.310 32.171 32.500 -1.065 0.000 1.109 65 K HN 0.595 nan 8.250 nan 0.000 0.561 66 W N 2.403 123.710 121.300 0.011 0.000 3.220 66 W HA 0.258 4.918 4.660 0.000 0.000 0.328 66 W C 0.387 176.859 176.519 -0.079 0.000 1.205 66 W CA -0.680 56.630 57.345 -0.058 0.000 1.773 66 W CB 0.458 29.869 29.460 -0.082 0.000 1.086 66 W HN -0.212 nan 8.180 nan 0.000 0.622 67 K N 1.089 121.519 120.400 0.052 0.000 2.401 67 K HA 0.318 4.637 4.320 -0.001 0.000 0.278 67 K C 1.212 177.810 176.600 -0.003 0.000 1.018 67 K CA 1.336 57.638 56.287 0.024 0.000 0.981 67 K CB 0.560 33.062 32.500 0.003 0.000 0.933 67 K HN 0.216 nan 8.250 nan 0.000 0.477 68 G N 3.374 112.173 108.800 -0.002 0.000 2.399 68 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 68 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 68 G C -0.412 174.485 174.900 -0.006 0.000 1.096 68 G CA -0.335 44.759 45.100 -0.010 0.000 0.650 68 G HN 0.562 nan 8.290 nan 0.000 0.512 69 K N 2.309 122.712 120.400 0.005 0.000 2.485 69 K HA 0.388 4.708 4.320 -0.001 0.000 0.277 69 K C 1.047 177.630 176.600 -0.029 0.000 0.990 69 K CA 0.723 57.014 56.287 0.007 0.000 0.994 69 K CB 1.020 33.556 32.500 0.061 0.000 0.906 69 K HN 0.852 nan 8.250 nan 0.000 0.488 70 S N 0.164 115.848 115.700 -0.026 0.000 2.617 70 S HA 0.066 4.535 4.470 -0.001 0.000 0.269 70 S C 1.473 176.037 174.600 -0.061 0.000 1.292 70 S CA -0.030 58.150 58.200 -0.033 0.000 1.010 70 S CB 1.236 64.428 63.200 -0.014 0.000 0.944 70 S HN 0.562 nan 8.310 nan 0.000 0.536 71 S N 0.772 116.443 115.700 -0.049 0.000 2.368 71 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 71 S C 1.696 176.284 174.600 -0.020 0.000 1.030 71 S CA 1.244 59.416 58.200 -0.048 0.000 0.999 71 S CB -1.037 62.155 63.200 -0.012 0.000 0.844 71 S HN 0.919 nan 8.310 nan 0.000 0.459 72 E N 1.374 121.572 120.200 -0.004 0.000 2.130 72 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 72 E C 2.158 178.768 176.600 0.017 0.000 0.998 72 E CA 1.484 57.892 56.400 0.012 0.000 0.806 72 E CB -0.274 29.433 29.700 0.011 0.000 0.738 72 E HN 0.788 nan 8.360 nan 0.000 0.459 73 E N 0.004 120.203 120.200 -0.002 0.000 2.072 73 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 73 E C 2.243 178.838 176.600 -0.008 0.000 0.982 73 E CA 0.845 57.250 56.400 0.009 0.000 0.803 73 E CB -0.015 29.692 29.700 0.011 0.000 0.755 73 E HN 0.341 nan 8.360 nan 0.000 0.453 74 L N 0.629 121.782 121.223 -0.116 0.000 2.127 74 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 74 L C 2.521 179.450 176.870 0.098 0.000 1.089 74 L CA 0.336 55.001 54.840 -0.291 0.000 0.757 74 L CB -0.321 41.300 42.059 -0.730 0.000 0.899 74 L HN 0.251 nan 8.230 nan 0.000 0.434 75 L N -0.021 121.301 121.223 0.164 0.000 2.265 75 L HA -0.184 4.156 4.340 -0.001 0.000 0.215 75 L C 2.033 179.039 176.870 0.227 0.000 1.117 75 L CA 1.785 56.786 54.840 0.267 0.000 0.782 75 L CB -0.374 41.766 42.059 0.134 0.000 0.914 75 L HN 0.245 nan 8.230 nan 0.000 0.441 76 E N -2.118 118.182 120.200 0.166 0.000 2.460 76 E HA 0.089 4.438 4.350 -0.001 0.000 0.200 76 E C 0.085 176.785 176.600 0.167 0.000 1.011 76 E CA 0.139 56.618 56.400 0.131 0.000 0.912 76 E CB 0.226 29.977 29.700 0.086 0.000 0.953 76 E HN 0.284 nan 8.360 nan 0.000 0.494 77 T N 2.027 116.706 114.554 0.209 0.000 2.863 77 T HA 0.177 4.527 4.350 -0.001 0.000 0.299 77 T C 1.234 176.099 174.700 0.275 0.000 0.973 77 T CA -0.127 62.096 62.100 0.205 0.000 0.994 77 T CB 0.478 69.431 68.868 0.142 0.000 0.961 77 T HN 0.090 nan 8.240 nan 0.000 0.552 78 L N 1.660 123.030 121.223 0.244 0.000 2.127 78 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 78 L C 2.397 179.394 176.870 0.211 0.000 1.089 78 L CA 1.220 56.212 54.840 0.252 0.000 0.757 78 L CB -0.384 41.768 42.059 0.154 0.000 0.899 78 L HN 0.541 nan 8.230 nan 0.000 0.434 79 D N 0.228 120.750 120.400 0.203 0.000 2.092 79 D HA -0.280 4.359 4.640 -0.001 0.000 0.193 79 D C 2.050 178.392 176.300 0.070 0.000 0.994 79 D CA 1.290 55.437 54.000 0.245 0.000 0.828 79 D CB -0.168 40.921 40.800 0.483 0.000 0.963 79 D HN 0.258 nan 8.370 nan 0.000 0.450 80 F N -0.303 119.258 119.950 -0.648 0.000 2.063 80 F HA -0.381 4.146 4.527 -0.001 0.000 0.298 80 F C 1.844 177.161 175.800 -0.804 0.000 1.105 80 F CA 1.609 58.718 58.000 -1.485 0.000 1.215 80 F CB -0.356 37.643 39.000 -1.669 0.000 0.972 80 F HN 0.092 nan 8.300 nan 0.000 0.483 81 Y N 0.137 120.167 120.300 -0.450 0.000 2.352 81 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 81 Y C 2.502 178.260 175.900 -0.237 0.000 1.136 81 Y CA 1.298 59.139 58.100 -0.431 0.000 1.227 81 Y CB -0.492 37.822 38.460 -0.244 0.000 0.991 81 Y HN -0.022 nan 8.280 nan 0.000 0.545 82 R N -0.126 120.371 120.500 -0.004 0.000 2.148 82 R HA -0.123 4.216 4.340 -0.001 0.000 0.223 82 R C 1.308 177.614 176.300 0.010 0.000 1.088 82 R CA 1.266 57.382 56.100 0.028 0.000 0.985 82 R CB -0.148 30.200 30.300 0.079 0.000 0.880 82 R HN 0.367 nan 8.270 nan 0.000 0.451 83 D N 0.509 120.916 120.400 0.012 0.000 2.194 83 D HA -0.040 4.599 4.640 -0.001 0.000 0.204 83 D C 1.856 178.184 176.300 0.047 0.000 0.964 83 D CA 0.885 54.941 54.000 0.093 0.000 0.846 83 D CB 0.188 41.177 40.800 0.315 0.000 0.962 83 D HN 0.213 nan 8.370 nan 0.000 0.490 84 I N 0.726 121.236 120.570 -0.100 0.000 2.235 84 I HA -0.161 4.008 4.170 -0.001 0.000 0.241 84 I C 2.384 178.495 176.117 -0.010 0.000 1.085 84 I CA 0.568 61.859 61.300 -0.016 0.000 1.378 84 I CB -0.041 37.796 38.000 -0.272 0.000 1.076 84 I HN -0.108 nan 8.210 nan 0.000 0.415 85 I N -0.215 120.319 120.570 -0.060 0.000 2.423 85 I HA -0.250 3.920 4.170 -0.001 0.000 0.254 85 I C 1.409 177.477 176.117 -0.081 0.000 1.151 85 I CA 1.240 62.507 61.300 -0.055 0.000 1.421 85 I CB -0.155 37.815 38.000 -0.050 0.000 1.079 85 I HN 0.090 nan 8.210 nan 0.000 0.431 86 S N 0.037 115.674 115.700 -0.105 0.000 2.902 86 S HA 0.325 4.794 4.470 -0.001 0.000 0.250 86 S C 0.517 174.951 174.600 -0.277 0.000 1.046 86 S CA -0.343 57.769 58.200 -0.147 0.000 1.069 86 S CB 0.330 63.489 63.200 -0.067 0.000 0.967 86 S HN 0.413 nan 8.310 nan 0.000 0.530 87 G N 2.331 110.786 108.800 -0.575 0.000 2.683 87 G HA2 0.337 4.296 3.960 -0.001 0.000 0.260 87 G HA3 0.337 4.296 3.960 -0.001 0.000 0.260 87 G C -2.653 171.644 174.900 -1.006 0.000 1.238 87 G CA -1.103 43.372 45.100 -1.042 0.000 0.934 87 G HN 0.156 nan 8.290 nan 0.000 0.534 88 P HA 0.286 nan 4.420 nan 0.000 0.211 88 P C -0.952 176.355 177.300 0.011 0.000 1.833 88 P CA -0.228 62.764 63.100 -0.181 0.000 0.938 88 P CB -0.495 31.223 31.700 0.030 0.000 1.808 89 F N -2.807 117.188 119.950 0.075 0.000 2.923 89 F HA 0.653 5.179 4.527 -0.001 0.000 0.323 89 F C -0.578 175.280 175.800 0.097 0.000 1.189 89 F CA -1.769 56.284 58.000 0.087 0.000 0.930 89 F CB 1.094 40.157 39.000 0.105 0.000 1.414 89 F HN -0.284 nan 8.300 nan 0.000 0.496 90 E N 0.828 121.290 120.200 0.437 0.000 2.166 90 E HA 0.502 4.852 4.350 -0.001 0.000 0.275 90 E C -1.622 175.221 176.600 0.405 0.000 0.941 90 E CA -0.865 55.740 56.400 0.342 0.000 0.784 90 E CB 1.427 31.340 29.700 0.355 0.000 1.115 90 E HN 0.543 nan 8.360 nan 0.000 0.399 91 K N 2.748 123.295 120.400 0.246 0.000 2.164 91 K HA 0.501 4.820 4.320 -0.001 0.000 0.258 91 K C -1.199 175.420 176.600 0.030 0.000 0.951 91 K CA -0.727 55.651 56.287 0.151 0.000 0.844 91 K CB 1.468 34.038 32.500 0.117 0.000 1.099 91 K HN 0.243 nan 8.250 nan 0.000 0.435 92 L N 3.694 124.857 121.223 -0.101 0.000 2.439 92 L HA 0.554 4.893 4.340 -0.001 0.000 0.270 92 L C -1.610 175.295 176.870 0.058 0.000 0.972 92 L CA -0.433 54.310 54.840 -0.163 0.000 0.836 92 L CB 0.985 42.588 42.059 -0.760 0.000 1.255 92 L HN 0.652 nan 8.230 nan 0.000 0.404 93 I N 4.132 124.814 120.570 0.186 0.000 2.750 93 I HA 0.641 4.811 4.170 -0.001 0.000 0.308 93 I C -0.166 176.104 176.117 0.255 0.000 1.016 93 I CA -0.793 60.667 61.300 0.267 0.000 1.098 93 I CB 1.776 39.961 38.000 0.309 0.000 1.279 93 I HN 0.520 nan 8.210 nan 0.000 0.454 94 R N 2.098 122.709 120.500 0.184 0.000 2.621 94 R HA 0.638 4.978 4.340 -0.001 0.000 0.284 94 R C -1.147 175.144 176.300 -0.015 0.000 0.998 94 R CA -0.637 55.350 56.100 -0.188 0.000 0.895 94 R CB 2.259 32.382 30.300 -0.295 0.000 1.195 94 R HN 0.898 nan 8.270 nan 0.000 0.450 95 G N 1.490 110.176 108.800 -0.189 0.000 2.533 95 G HA2 0.368 4.327 3.960 -0.001 0.000 0.310 95 G HA3 0.368 4.327 3.960 -0.001 0.000 0.310 95 G C -1.080 173.694 174.900 -0.210 0.000 1.266 95 G CA -0.234 44.814 45.100 -0.086 0.000 0.967 95 G HN 0.420 nan 8.290 nan 0.000 0.493 96 S N 1.795 117.456 115.700 -0.066 0.000 2.474 96 S HA 0.384 4.853 4.470 -0.001 0.000 0.321 96 S C -0.020 174.549 174.600 -0.051 0.000 1.080 96 S CA -0.726 57.431 58.200 -0.071 0.000 1.106 96 S CB 1.337 64.536 63.200 -0.002 0.000 0.984 96 S HN 0.458 nan 8.310 nan 0.000 0.464 97 K N 2.460 122.803 120.400 -0.095 0.000 2.412 97 K HA 0.274 4.593 4.320 -0.001 0.000 0.281 97 K C 0.729 177.342 176.600 0.021 0.000 1.027 97 K CA 0.045 56.291 56.287 -0.068 0.000 0.989 97 K CB 0.128 32.580 32.500 -0.080 0.000 0.935 97 K HN 0.550 nan 8.250 nan 0.000 0.475 98 I N 1.887 122.499 120.570 0.070 0.000 3.968 98 I HA 0.082 4.252 4.170 -0.001 0.000 0.328 98 I C 0.183 176.381 176.117 0.135 0.000 1.290 98 I CA 0.159 61.522 61.300 0.105 0.000 1.163 98 I CB 0.210 38.286 38.000 0.127 0.000 1.024 98 I HN 0.326 nan 8.210 nan 0.000 0.413 99 R N 1.107 121.690 120.500 0.139 0.000 2.626 99 R HA 0.289 4.629 4.340 -0.001 0.000 0.274 99 R C -0.592 175.716 176.300 0.012 0.000 1.031 99 R CA -0.723 55.469 56.100 0.154 0.000 0.898 99 R CB 2.356 32.921 30.300 0.442 0.000 1.222 99 R HN -0.010 nan 8.270 nan 0.000 0.455 100 E N 2.474 122.696 120.200 0.037 0.000 2.481 100 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 100 E C -1.015 175.560 176.600 -0.041 0.000 0.992 100 E CA 0.521 56.931 56.400 0.017 0.000 0.938 100 E CB 0.523 30.245 29.700 0.037 0.000 0.933 100 E HN 0.290 nan 8.360 nan 0.000 0.453 101 L N 3.427 124.666 121.223 0.026 0.000 2.505 101 L HA 0.209 4.548 4.340 -0.001 0.000 0.266 101 L C -0.105 176.884 176.870 0.198 0.000 0.954 101 L CA -0.880 53.984 54.840 0.040 0.000 0.852 101 L CB 1.915 43.949 42.059 -0.041 0.000 1.282 101 L HN 0.575 nan 8.230 nan 0.000 0.403 102 S N 1.514 117.294 115.700 0.134 0.000 2.587 102 S HA 0.222 4.691 4.470 -0.001 0.000 0.260 102 S C 1.273 176.040 174.600 0.279 0.000 1.353 102 S CA 0.366 58.648 58.200 0.136 0.000 0.995 102 S CB 1.422 64.670 63.200 0.079 0.000 0.912 102 S HN 0.776 nan 8.310 nan 0.000 0.568 103 G N 1.625 110.573 108.800 0.246 0.000 2.484 103 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.215 103 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.215 103 G C -1.009 174.126 174.900 0.392 0.000 1.219 103 G CA 0.803 46.169 45.100 0.444 0.000 0.791 103 G HN 0.664 nan 8.290 nan 0.000 0.550 104 P HA -0.126 nan 4.420 nan 0.000 0.216 104 P C 1.634 178.987 177.300 0.088 0.000 1.154 104 P CA 1.677 64.855 63.100 0.131 0.000 0.865 104 P CB -0.057 31.695 31.700 0.087 0.000 0.789 105 E N -1.374 118.891 120.200 0.109 0.000 2.026 105 E HA -0.246 4.104 4.350 -0.001 0.000 0.206 105 E C 1.909 178.540 176.600 0.050 0.000 1.028 105 E CA 1.423 57.865 56.400 0.071 0.000 0.845 105 E CB -0.957 28.787 29.700 0.074 0.000 0.772 105 E HN 0.230 nan 8.360 nan 0.000 0.462 106 F N 2.044 121.978 119.950 -0.026 0.000 2.161 106 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 106 F C 2.495 178.235 175.800 -0.101 0.000 1.089 106 F CA 1.769 59.717 58.000 -0.087 0.000 1.282 106 F CB -0.445 38.460 39.000 -0.157 0.000 1.010 106 F HN -0.006 nan 8.300 nan 0.000 0.485 107 S N 0.524 116.028 115.700 -0.327 0.000 2.469 107 S HA -0.196 4.274 4.470 -0.001 0.000 0.238 107 S C 2.239 176.595 174.600 -0.406 0.000 0.998 107 S CA 0.820 58.651 58.200 -0.615 0.000 0.957 107 S CB -0.757 62.221 63.200 -0.369 0.000 0.764 107 S HN 0.625 nan 8.310 nan 0.000 0.514 108 R N 1.628 121.975 120.500 -0.255 0.000 2.070 108 R HA -0.058 4.281 4.340 -0.001 0.000 0.227 108 R C 2.499 178.673 176.300 -0.211 0.000 1.147 108 R CA 1.663 57.659 56.100 -0.174 0.000 0.924 108 R CB -0.502 29.744 30.300 -0.092 0.000 0.827 108 R HN 0.498 nan 8.270 nan 0.000 0.431 109 K N 0.225 120.499 120.400 -0.210 0.000 2.015 109 K HA -0.177 4.142 4.320 -0.001 0.000 0.216 109 K C 1.949 178.411 176.600 -0.230 0.000 1.052 109 K CA 2.061 58.240 56.287 -0.180 0.000 0.937 109 K CB -0.548 31.872 32.500 -0.133 0.000 0.719 109 K HN 0.204 nan 8.250 nan 0.000 0.446 110 V N 1.150 120.855 119.914 -0.348 0.000 2.568 110 V HA -0.258 3.861 4.120 -0.001 0.000 0.253 110 V C 2.164 178.066 176.094 -0.320 0.000 1.072 110 V CA 1.910 64.014 62.300 -0.327 0.000 1.084 110 V CB -0.231 31.347 31.823 -0.408 0.000 0.676 110 V HN 0.425 nan 8.190 nan 0.000 0.469 111 M N -0.934 118.463 119.600 -0.339 0.000 2.193 111 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 111 M C 1.994 178.153 176.300 -0.236 0.000 1.071 111 M CA 1.903 56.990 55.300 -0.355 0.000 1.140 111 M CB -0.302 32.125 32.600 -0.288 0.000 1.369 111 M HN 0.385 nan 8.290 nan 0.000 0.423 112 E N 0.544 120.634 120.200 -0.183 0.000 2.013 112 E HA -0.222 4.128 4.350 -0.001 0.000 0.202 112 E C 1.715 178.237 176.600 -0.130 0.000 1.018 112 E CA 1.428 57.745 56.400 -0.138 0.000 0.834 112 E CB -0.314 29.319 29.700 -0.113 0.000 0.770 112 E HN 0.416 nan 8.360 nan 0.000 0.459 113 N N 0.509 119.134 118.700 -0.125 0.000 2.111 113 N HA -0.223 4.517 4.740 -0.001 0.000 0.197 113 N C 1.879 177.341 175.510 -0.080 0.000 1.011 113 N CA 1.322 54.314 53.050 -0.096 0.000 0.880 113 N CB -0.737 37.685 38.487 -0.109 0.000 1.031 113 N HN 0.256 nan 8.380 nan 0.000 0.444 114 C N -0.021 119.200 119.300 -0.130 0.000 2.462 114 C HA -0.026 4.434 4.460 -0.001 0.000 0.278 114 C C 2.891 177.877 174.990 -0.007 0.000 1.253 114 C CA 0.320 59.280 59.018 -0.097 0.000 1.713 114 C CB -0.942 26.660 27.740 -0.229 0.000 2.049 114 C HN 0.255 nan 8.230 nan 0.000 0.477 115 V N 1.619 121.498 119.914 -0.058 0.000 2.343 115 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 115 V C 2.670 178.676 176.094 -0.148 0.000 1.051 115 V CA 2.121 64.370 62.300 -0.085 0.000 1.036 115 V CB -1.470 30.232 31.823 -0.201 0.000 0.654 115 V HN 0.611 nan 8.190 nan 0.000 0.451 116 A N 0.332 123.088 122.820 -0.107 0.000 1.859 116 A HA -0.374 3.946 4.320 -0.001 0.000 0.218 116 A C 2.161 179.715 177.584 -0.050 0.000 1.209 116 A CA 2.775 54.761 52.037 -0.085 0.000 0.639 116 A CB -1.079 17.894 19.000 -0.044 0.000 0.835 116 A HN 0.792 nan 8.150 nan 0.000 0.450 117 H N -0.390 118.627 119.070 -0.088 0.000 2.290 117 H HA -0.036 4.519 4.556 -0.001 0.000 0.298 117 H C 1.778 177.075 175.328 -0.052 0.000 1.087 117 H CA 1.935 57.934 56.048 -0.080 0.000 1.291 117 H CB -0.387 29.328 29.762 -0.077 0.000 1.369 117 H HN 0.326 nan 8.280 nan 0.000 0.492 118 L N 0.098 121.277 121.223 -0.072 0.000 2.189 118 L HA -0.218 4.122 4.340 -0.001 0.000 0.214 118 L C 2.409 179.244 176.870 -0.057 0.000 1.097 118 L CA 1.605 56.418 54.840 -0.045 0.000 0.764 118 L CB -0.306 41.913 42.059 0.267 0.000 0.900 118 L HN 0.415 nan 8.230 nan 0.000 0.436 119 K N -0.388 119.939 120.400 -0.123 0.000 1.995 119 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 119 K C 2.170 178.685 176.600 -0.143 0.000 1.041 119 K CA 1.434 57.638 56.287 -0.138 0.000 0.942 119 K CB -0.293 32.074 32.500 -0.222 0.000 0.731 119 K HN 0.291 nan 8.250 nan 0.000 0.439 120 S N 1.166 116.763 115.700 -0.171 0.000 2.484 120 S HA -0.117 4.353 4.470 -0.001 0.000 0.250 120 S C 1.700 176.188 174.600 -0.186 0.000 0.995 120 S CA 1.405 59.507 58.200 -0.163 0.000 0.967 120 S CB -0.750 62.351 63.200 -0.165 0.000 0.752 120 S HN 0.220 nan 8.310 nan 0.000 0.517 121 V N -3.356 116.414 119.914 -0.241 0.000 3.276 121 V HA 0.728 4.848 4.120 -0.001 0.000 0.319 121 V C 1.230 177.250 176.094 -0.122 0.000 1.427 121 V CA -0.179 61.998 62.300 -0.205 0.000 1.102 121 V CB -0.810 30.826 31.823 -0.312 0.000 1.020 121 V HN 0.685 nan 8.190 nan 0.000 0.456 122 G N 1.684 110.430 108.800 -0.090 0.000 2.225 122 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.267 122 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.267 122 G C 0.261 175.152 174.900 -0.014 0.000 1.024 122 G CA 0.722 45.799 45.100 -0.038 0.000 0.784 122 G HN 1.049 nan 8.290 nan 0.000 0.507 123 T N -2.007 112.542 114.554 -0.009 0.000 3.377 123 T HA 0.421 4.771 4.350 -0.001 0.000 0.270 123 T C -0.275 174.452 174.700 0.045 0.000 1.586 123 T CA -0.442 61.658 62.100 0.000 0.000 1.487 123 T CB 0.437 69.291 68.868 -0.024 0.000 0.994 123 T HN 0.354 nan 8.240 nan 0.000 0.689 124 Y N 1.888 122.155 120.300 -0.056 0.000 2.557 124 Y HA 0.544 5.093 4.550 -0.001 0.000 0.352 124 Y C 1.151 177.032 175.900 -0.031 0.000 0.918 124 Y CA -1.184 56.888 58.100 -0.047 0.000 1.232 124 Y CB -0.122 38.305 38.460 -0.055 0.000 1.235 124 Y HN 0.574 nan 8.280 nan 0.000 0.596 125 G N 0.372 109.092 108.800 -0.133 0.000 2.527 125 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.279 125 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.279 125 G C 0.687 175.480 174.900 -0.177 0.000 1.374 125 G CA 0.228 45.267 45.100 -0.101 0.000 1.053 125 G HN 0.396 nan 8.290 nan 0.000 0.539 126 D N -0.244 120.093 120.400 -0.105 0.000 2.120 126 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 126 D C 2.768 178.990 176.300 -0.131 0.000 0.972 126 D CA 1.299 55.240 54.000 -0.099 0.000 0.837 126 D CB -0.492 40.283 40.800 -0.043 0.000 0.989 126 D HN 0.345 nan 8.370 nan 0.000 0.469 127 A N 1.248 124.004 122.820 -0.107 0.000 1.948 127 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 127 A C 2.045 179.546 177.584 -0.138 0.000 1.177 127 A CA 1.755 53.737 52.037 -0.091 0.000 0.636 127 A CB -0.521 18.442 19.000 -0.063 0.000 0.815 127 A HN 0.106 nan 8.150 nan 0.000 0.449 128 E N -0.346 119.712 120.200 -0.237 0.000 2.208 128 E HA 0.109 4.458 4.350 -0.001 0.000 0.193 128 E C 2.146 178.464 176.600 -0.470 0.000 0.988 128 E CA 1.014 57.214 56.400 -0.332 0.000 0.828 128 E CB -0.314 29.136 29.700 -0.416 0.000 0.763 128 E HN 0.613 nan 8.360 nan 0.000 0.478 129 A N 1.210 123.714 122.820 -0.527 0.000 1.874 129 A HA -0.160 4.159 4.320 -0.001 0.000 0.214 129 A C 1.866 179.392 177.584 -0.096 0.000 1.189 129 A CA 1.139 52.969 52.037 -0.345 0.000 0.615 129 A CB -0.354 18.538 19.000 -0.180 0.000 0.830 129 A HN 0.174 nan 8.150 nan 0.000 0.443 130 E N 0.393 120.549 120.200 -0.074 0.000 2.209 130 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 130 E C 2.123 178.734 176.600 0.018 0.000 0.993 130 E CA 0.902 57.296 56.400 -0.010 0.000 0.819 130 E CB -0.345 29.349 29.700 -0.011 0.000 0.745 130 E HN 0.609 nan 8.360 nan 0.000 0.477 131 A N 1.751 124.567 122.820 -0.007 0.000 1.873 131 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 131 A C 2.199 179.851 177.584 0.114 0.000 1.186 131 A CA 1.153 53.220 52.037 0.049 0.000 0.616 131 A CB -0.249 18.758 19.000 0.013 0.000 0.823 131 A HN 0.084 nan 8.150 nan 0.000 0.442 132 M N -0.091 119.541 119.600 0.053 0.000 2.358 132 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 132 M C 2.094 178.480 176.300 0.144 0.000 1.064 132 M CA 1.125 56.458 55.300 0.056 0.000 1.093 132 M CB -1.408 31.197 32.600 0.008 0.000 1.401 132 M HN 0.549 nan 8.290 nan 0.000 0.440 133 Q N 0.129 120.000 119.800 0.120 0.000 1.965 133 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 133 Q C 2.141 178.246 176.000 0.175 0.000 0.981 133 Q CA 1.490 57.367 55.803 0.123 0.000 0.834 133 Q CB -0.312 28.476 28.738 0.083 0.000 0.900 133 Q HN 0.435 nan 8.270 nan 0.000 0.426 134 K N 0.521 121.020 120.400 0.166 0.000 2.089 134 K HA -0.234 4.085 4.320 -0.001 0.000 0.210 134 K C 1.876 178.640 176.600 0.274 0.000 1.048 134 K CA 1.530 57.926 56.287 0.181 0.000 0.926 134 K CB -0.291 32.300 32.500 0.151 0.000 0.714 134 K HN 0.146 nan 8.250 nan 0.000 0.448 135 F N 0.513 120.558 119.950 0.158 0.000 2.161 135 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 135 F C 1.988 177.969 175.800 0.301 0.000 1.089 135 F CA 1.479 59.623 58.000 0.240 0.000 1.282 135 F CB -0.121 38.984 39.000 0.175 0.000 1.010 135 F HN 0.142 nan 8.300 nan 0.000 0.485 136 A N -0.058 123.064 122.820 0.503 0.000 1.855 136 A HA -0.110 4.209 4.320 -0.001 0.000 0.213 136 A C 2.013 179.770 177.584 0.289 0.000 1.195 136 A CA 1.286 53.540 52.037 0.363 0.000 0.610 136 A CB -0.752 18.377 19.000 0.214 0.000 0.837 136 A HN 0.332 nan 8.150 nan 0.000 0.444 137 E N 0.309 120.637 120.200 0.214 0.000 2.187 137 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 137 E C 2.080 178.764 176.600 0.140 0.000 1.004 137 E CA 1.373 57.862 56.400 0.147 0.000 0.813 137 E CB -0.563 29.206 29.700 0.115 0.000 0.736 137 E HN 0.604 nan 8.360 nan 0.000 0.468 138 A N -0.559 122.378 122.820 0.195 0.000 2.016 138 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 138 A C 1.781 179.367 177.584 0.004 0.000 1.162 138 A CA 0.435 52.553 52.037 0.134 0.000 0.662 138 A CB -0.381 18.732 19.000 0.189 0.000 0.812 138 A HN 0.144 nan 8.150 nan 0.000 0.450 139 F N 0.344 120.280 119.950 -0.024 0.000 2.664 139 F HA 0.105 4.631 4.527 -0.001 0.000 0.296 139 F C 2.043 177.782 175.800 -0.101 0.000 1.125 139 F CA 0.614 58.545 58.000 -0.115 0.000 1.444 139 F CB 0.051 39.122 39.000 0.118 0.000 1.114 139 F HN 0.109 nan 8.300 nan 0.000 0.576 140 K N 0.539 121.015 120.400 0.127 0.000 1.987 140 K HA -0.193 4.127 4.320 -0.001 0.000 0.216 140 K C -0.414 176.170 176.600 -0.026 0.000 1.051 140 K CA 2.013 58.337 56.287 0.062 0.000 0.942 140 K CB -1.682 30.852 32.500 0.056 0.000 0.722 140 K HN 0.195 nan 8.250 nan 0.000 0.444 141 P HA -0.055 nan 4.420 nan 0.000 0.222 141 P C 0.293 177.465 177.300 -0.214 0.000 1.147 141 P CA 0.698 63.721 63.100 -0.127 0.000 0.790 141 P CB -0.022 31.606 31.700 -0.119 0.000 0.780 142 V N 0.304 120.007 119.914 -0.353 0.000 3.503 142 V HA 0.187 4.306 4.120 -0.001 0.000 0.300 142 V C 0.539 176.385 176.094 -0.414 0.000 1.099 142 V CA 0.004 61.971 62.300 -0.554 0.000 1.117 142 V CB -0.168 31.026 31.823 -1.048 0.000 1.122 142 V HN 0.173 nan 8.190 nan 0.000 0.476 143 N N -0.183 118.160 118.700 -0.596 0.000 3.127 143 N HA 0.256 4.995 4.740 -0.001 0.000 0.239 143 N C -1.530 173.731 175.510 -0.415 0.000 1.200 143 N CA -0.420 52.444 53.050 -0.311 0.000 0.924 143 N CB 0.460 38.852 38.487 -0.158 0.000 1.583 143 N HN 0.323 nan 8.380 nan 0.000 0.645 144 F N 3.700 123.591 119.950 -0.098 0.000 2.423 144 F HA 0.437 4.964 4.527 -0.001 0.000 0.356 144 F C -1.697 174.052 175.800 -0.086 0.000 1.170 144 F CA -1.862 56.073 58.000 -0.109 0.000 1.163 144 F CB 0.240 39.141 39.000 -0.165 0.000 1.318 144 F HN 0.251 nan 8.300 nan 0.000 0.569 145 P HA 0.098 nan 4.420 nan 0.000 0.273 145 P C -2.498 174.833 177.300 0.051 0.000 1.250 145 P CA -1.548 61.571 63.100 0.032 0.000 0.793 145 P CB -0.132 31.568 31.700 0.001 0.000 1.011 146 P HA -0.022 nan 4.420 nan 0.000 0.267 146 P C 0.743 178.064 177.300 0.035 0.000 1.205 146 P CA 1.109 64.236 63.100 0.044 0.000 0.765 146 P CB 0.059 31.790 31.700 0.050 0.000 0.828 147 G N 2.004 110.823 108.800 0.031 0.000 2.254 147 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.225 147 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.225 147 G C 0.370 175.278 174.900 0.014 0.000 1.003 147 G CA 0.087 45.198 45.100 0.018 0.000 0.622 147 G HN 0.866 nan 8.290 nan 0.000 0.507 148 A N 0.056 122.902 122.820 0.043 0.000 2.366 148 A HA 0.798 5.117 4.320 -0.001 0.000 0.249 148 A C 0.599 178.242 177.584 0.099 0.000 1.084 148 A CA 1.275 53.356 52.037 0.073 0.000 0.794 148 A CB 0.631 19.682 19.000 0.085 0.000 1.034 148 A HN 1.333 nan 8.150 nan 0.000 0.491 149 S N -1.224 114.528 115.700 0.088 0.000 2.651 149 S HA 0.661 5.131 4.470 -0.001 0.000 0.279 149 S C -0.936 173.628 174.600 -0.061 0.000 1.148 149 S CA -0.593 57.552 58.200 -0.091 0.000 0.837 149 S CB 1.740 64.726 63.200 -0.357 0.000 1.138 149 S HN 0.738 nan 8.310 nan 0.000 0.478 150 V N 1.391 121.092 119.914 -0.355 0.000 2.715 150 V HA 0.615 4.735 4.120 -0.001 0.000 0.310 150 V C -1.601 174.031 176.094 -0.769 0.000 1.054 150 V CA -0.583 61.467 62.300 -0.417 0.000 0.928 150 V CB 1.286 32.855 31.823 -0.422 0.000 1.007 150 V HN 0.803 nan 8.190 nan 0.000 0.437 151 F N 2.982 122.620 119.950 -0.521 0.000 2.434 151 F HA 0.543 5.070 4.527 -0.001 0.000 0.355 151 F C -0.556 175.031 175.800 -0.354 0.000 1.115 151 F CA -0.647 57.140 58.000 -0.354 0.000 1.010 151 F CB 1.163 39.992 39.000 -0.284 0.000 1.234 151 F HN 0.380 nan 8.300 nan 0.000 0.439 152 Y N 2.499 122.848 120.300 0.082 0.000 2.454 152 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 152 Y C 0.540 176.480 175.900 0.065 0.000 0.970 152 Y CA -0.717 57.429 58.100 0.077 0.000 1.204 152 Y CB 0.731 39.270 38.460 0.132 0.000 1.122 152 Y HN 0.405 nan 8.280 nan 0.000 0.514 153 R N 3.539 124.137 120.500 0.164 0.000 2.230 153 R HA 0.173 4.513 4.340 -0.001 0.000 0.337 153 R C -0.530 175.838 176.300 0.114 0.000 1.063 153 R CA -0.405 55.756 56.100 0.103 0.000 0.935 153 R CB 0.472 30.802 30.300 0.050 0.000 1.121 153 R HN 0.699 nan 8.270 nan 0.000 0.486 154 Q N 3.276 123.143 119.800 0.112 0.000 2.472 154 Q HA 0.060 4.400 4.340 -0.001 0.000 0.227 154 Q C -0.762 175.290 176.000 0.087 0.000 1.156 154 Q CA -0.046 55.813 55.803 0.095 0.000 0.924 154 Q CB 0.956 29.738 28.738 0.073 0.000 1.354 154 Q HN 0.576 nan 8.270 nan 0.000 0.525 155 S N 4.090 119.838 115.700 0.079 0.000 2.565 155 S HA 0.260 4.729 4.470 -0.001 0.000 0.276 155 S C -1.420 173.205 174.600 0.041 0.000 1.326 155 S CA -1.384 56.859 58.200 0.073 0.000 1.045 155 S CB 0.856 64.095 63.200 0.065 0.000 0.918 155 S HN 0.567 nan 8.310 nan 0.000 0.505 156 P HA -0.009 nan 4.420 nan 0.000 0.234 156 P C -0.047 177.251 177.300 -0.003 0.000 1.167 156 P CA 0.739 63.830 63.100 -0.016 0.000 0.763 156 P CB 0.036 31.721 31.700 -0.025 0.000 0.835 157 D N 0.156 120.567 120.400 0.017 0.000 2.336 157 D HA 0.143 4.782 4.640 -0.001 0.000 0.228 157 D C 1.082 177.394 176.300 0.020 0.000 1.120 157 D CA 0.264 54.275 54.000 0.018 0.000 0.839 157 D CB -0.279 40.536 40.800 0.025 0.000 0.932 157 D HN 0.168 nan 8.370 nan 0.000 0.509 158 G N 1.740 110.552 108.800 0.020 0.000 2.289 158 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.280 158 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.280 158 G C 0.085 175.007 174.900 0.038 0.000 1.089 158 G CA -0.147 44.968 45.100 0.025 0.000 0.939 158 G HN 0.370 nan 8.290 nan 0.000 0.499 159 I N -0.861 119.737 120.570 0.047 0.000 2.769 159 I HA 0.604 4.773 4.170 -0.001 0.000 0.298 159 I C -0.769 175.396 176.117 0.079 0.000 1.128 159 I CA -1.266 60.069 61.300 0.059 0.000 1.031 159 I CB 2.123 40.152 38.000 0.050 0.000 1.235 159 I HN 0.066 nan 8.210 nan 0.000 0.423 160 L N 3.988 125.271 121.223 0.099 0.000 2.372 160 L HA 0.730 5.069 4.340 -0.001 0.000 0.273 160 L C -0.246 176.686 176.870 0.103 0.000 0.989 160 L CA 0.054 54.973 54.840 0.131 0.000 0.841 160 L CB 1.451 43.632 42.059 0.203 0.000 1.225 160 L HN 0.655 nan 8.230 nan 0.000 0.414 161 G N 5.618 114.463 108.800 0.074 0.000 2.332 161 G HA2 0.598 4.558 3.960 -0.001 0.000 0.310 161 G HA3 0.598 4.558 3.960 -0.001 0.000 0.310 161 G C -1.168 173.714 174.900 -0.031 0.000 1.123 161 G CA -0.476 44.634 45.100 0.016 0.000 0.873 161 G HN 0.571 nan 8.290 nan 0.000 0.460 162 L N 1.540 122.688 121.223 -0.125 0.000 2.346 162 L HA 0.663 5.003 4.340 -0.001 0.000 0.276 162 L C 0.005 176.528 176.870 -0.578 0.000 1.006 162 L CA -0.530 54.109 54.840 -0.335 0.000 0.817 162 L CB 2.318 44.198 42.059 -0.298 0.000 1.272 162 L HN 0.490 nan 8.230 nan 0.000 0.421 163 S N 1.569 116.734 115.700 -0.892 0.000 2.556 163 S HA 0.765 5.234 4.470 -0.001 0.000 0.271 163 S C -1.281 172.577 174.600 -1.237 0.000 1.135 163 S CA -0.585 57.090 58.200 -0.874 0.000 0.858 163 S CB 1.760 64.764 63.200 -0.327 0.000 1.114 163 S HN 0.289 nan 8.310 nan 0.000 0.468 164 F N 0.904 120.811 119.950 -0.073 0.000 2.556 164 F HA 0.763 5.289 4.527 -0.001 0.000 0.314 164 F C 0.339 176.122 175.800 -0.028 0.000 1.106 164 F CA -0.682 57.272 58.000 -0.077 0.000 0.911 164 F CB 2.061 40.913 39.000 -0.248 0.000 1.190 164 F HN 0.500 nan 8.300 nan 0.000 0.448 165 S N 1.800 117.595 115.700 0.159 0.000 2.570 165 S HA 0.593 5.063 4.470 -0.001 0.000 0.286 165 S C -2.449 172.179 174.600 0.046 0.000 1.099 165 S CA -1.705 56.559 58.200 0.106 0.000 0.913 165 S CB 2.072 65.391 63.200 0.198 0.000 1.085 165 S HN 0.306 nan 8.310 nan 0.000 0.480 166 P HA 0.167 nan 4.420 nan 0.000 0.231 166 P C -0.727 176.575 177.300 0.003 0.000 1.168 166 P CA 0.662 63.754 63.100 -0.014 0.000 0.779 166 P CB 0.013 31.696 31.700 -0.028 0.000 0.844 167 D N -3.215 117.196 120.400 0.019 0.000 2.758 167 D HA 0.187 4.827 4.640 -0.001 0.000 0.279 167 D C 0.175 176.491 176.300 0.027 0.000 1.111 167 D CA -0.562 53.447 54.000 0.014 0.000 1.109 167 D CB -0.640 40.165 40.800 0.008 0.000 1.428 167 D HN -0.274 nan 8.370 nan 0.000 0.586 168 T N -2.426 112.132 114.554 0.008 0.000 3.393 168 T HA 0.281 4.631 4.350 -0.001 0.000 0.248 168 T C 0.118 174.884 174.700 0.110 0.000 0.992 168 T CA -0.469 61.633 62.100 0.004 0.000 0.929 168 T CB -1.347 67.466 68.868 -0.092 0.000 1.065 168 T HN 0.461 nan 8.240 nan 0.000 0.597 169 S N 0.969 116.745 115.700 0.127 0.000 2.508 169 S HA 0.589 5.058 4.470 -0.001 0.000 0.284 169 S C 0.015 174.611 174.600 -0.007 0.000 1.192 169 S CA -1.075 57.159 58.200 0.057 0.000 1.070 169 S CB 0.570 63.767 63.200 -0.004 0.000 1.004 169 S HN 0.448 nan 8.310 nan 0.000 0.493 170 I N 3.468 123.841 120.570 -0.329 0.000 2.389 170 I HA 0.203 4.372 4.170 -0.001 0.000 0.295 170 I C -2.097 173.725 176.117 -0.491 0.000 1.117 170 I CA -1.897 58.864 61.300 -0.898 0.000 1.317 170 I CB -0.286 37.223 38.000 -0.818 0.000 1.431 170 I HN 0.411 nan 8.210 nan 0.000 0.521 171 P HA -0.127 nan 4.420 nan 0.000 0.268 171 P C 0.800 177.985 177.300 -0.192 0.000 1.189 171 P CA 0.192 63.166 63.100 -0.211 0.000 0.771 171 P CB 0.696 32.302 31.700 -0.156 0.000 0.822 172 E N 2.325 122.450 120.200 -0.126 0.000 2.046 172 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 172 E C -0.155 176.390 176.600 -0.092 0.000 0.982 172 E CA 1.089 57.428 56.400 -0.101 0.000 0.800 172 E CB 0.164 29.820 29.700 -0.072 0.000 0.756 172 E HN 0.383 nan 8.360 nan 0.000 0.449 173 K N 0.393 120.743 120.400 -0.083 0.000 2.295 173 K HA 0.343 4.663 4.320 -0.001 0.000 0.239 173 K C -0.845 175.703 176.600 -0.086 0.000 0.991 173 K CA -0.672 55.573 56.287 -0.071 0.000 0.845 173 K CB 1.915 34.386 32.500 -0.049 0.000 1.197 173 K HN -0.024 nan 8.250 nan 0.000 0.441 174 E N 0.592 120.746 120.200 -0.076 0.000 2.197 174 E HA 0.175 4.524 4.350 -0.001 0.000 0.281 174 E C 0.326 176.886 176.600 -0.067 0.000 0.995 174 E CA -0.371 55.972 56.400 -0.095 0.000 0.808 174 E CB 1.644 31.293 29.700 -0.085 0.000 1.093 174 E HN 0.741 nan 8.360 nan 0.000 0.394 175 A N 3.257 126.027 122.820 -0.083 0.000 1.940 175 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 175 A C 0.863 178.459 177.584 0.021 0.000 1.176 175 A CA 1.838 53.880 52.037 0.008 0.000 0.631 175 A CB 0.014 19.101 19.000 0.144 0.000 0.814 175 A HN 0.613 nan 8.150 nan 0.000 0.446 176 A N -2.769 120.045 122.820 -0.010 0.000 2.601 176 A HA 0.621 4.940 4.320 -0.001 0.000 0.291 176 A C -1.852 175.738 177.584 0.010 0.000 1.075 176 A CA -0.448 51.601 52.037 0.019 0.000 0.671 176 A CB 0.695 19.730 19.000 0.058 0.000 1.277 176 A HN 0.493 nan 8.150 nan 0.000 0.417 177 L N 1.623 122.867 121.223 0.034 0.000 2.376 177 L HA 0.573 4.912 4.340 -0.001 0.000 0.275 177 L C -1.060 175.851 176.870 0.069 0.000 0.987 177 L CA -0.340 54.525 54.840 0.043 0.000 0.828 177 L CB 1.736 43.813 42.059 0.030 0.000 1.249 177 L HN 0.586 nan 8.230 nan 0.000 0.409 178 I N 3.763 124.390 120.570 0.095 0.000 2.307 178 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 178 I C 0.418 176.588 176.117 0.089 0.000 1.054 178 I CA -0.243 61.127 61.300 0.117 0.000 1.218 178 I CB 0.799 38.914 38.000 0.192 0.000 1.398 178 I HN 0.598 nan 8.210 nan 0.000 0.475 179 E N 6.212 126.451 120.200 0.065 0.000 1.972 179 E HA 0.098 4.448 4.350 -0.001 0.000 0.292 179 E C 0.033 176.657 176.600 0.040 0.000 1.193 179 E CA -0.029 56.399 56.400 0.048 0.000 1.228 179 E CB 0.071 29.792 29.700 0.035 0.000 1.167 179 E HN 0.508 nan 8.360 nan 0.000 0.479 180 N N 2.226 120.953 118.700 0.046 0.000 2.549 180 N HA 0.017 4.757 4.740 -0.001 0.000 0.290 180 N C 0.548 176.078 175.510 0.033 0.000 1.122 180 N CA -0.267 52.801 53.050 0.030 0.000 0.885 180 N CB 1.127 39.628 38.487 0.024 0.000 1.455 180 N HN -0.047 nan 8.380 nan 0.000 0.521 181 K N 3.581 123.994 120.400 0.021 0.000 2.044 181 K HA -0.075 4.244 4.320 -0.001 0.000 0.210 181 K C 1.780 178.394 176.600 0.024 0.000 1.049 181 K CA 2.322 58.621 56.287 0.020 0.000 0.927 181 K CB -0.384 32.123 32.500 0.011 0.000 0.713 181 K HN 0.623 nan 8.250 nan 0.000 0.443 182 A N 0.018 122.849 122.820 0.018 0.000 1.865 182 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 182 A C 2.441 180.054 177.584 0.049 0.000 1.191 182 A CA 2.138 54.191 52.037 0.027 0.000 0.623 182 A CB -1.132 17.869 19.000 0.001 0.000 0.826 182 A HN 0.215 nan 8.150 nan 0.000 0.444 183 V N 0.772 120.709 119.914 0.038 0.000 2.548 183 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 183 V C 2.843 178.979 176.094 0.071 0.000 1.055 183 V CA 2.543 64.874 62.300 0.051 0.000 1.065 183 V CB -0.480 31.371 31.823 0.047 0.000 0.681 183 V HN 0.855 nan 8.190 nan 0.000 0.462 184 S N 0.927 116.671 115.700 0.072 0.000 2.423 184 S HA -0.196 4.274 4.470 -0.001 0.000 0.238 184 S C 1.671 176.304 174.600 0.056 0.000 1.028 184 S CA 2.080 60.329 58.200 0.081 0.000 1.000 184 S CB -0.658 62.579 63.200 0.062 0.000 0.797 184 S HN 0.840 nan 8.310 nan 0.000 0.487 185 S N 0.233 115.948 115.700 0.026 0.000 2.539 185 S HA 0.698 5.168 4.470 -0.001 0.000 0.221 185 S C 1.653 176.208 174.600 -0.075 0.000 0.987 185 S CA 0.043 58.234 58.200 -0.015 0.000 0.929 185 S CB 0.184 63.371 63.200 -0.021 0.000 0.832 185 S HN 0.698 nan 8.310 nan 0.000 0.492 186 A N 2.734 125.518 122.820 -0.060 0.000 1.834 186 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 186 A C 2.242 179.702 177.584 -0.205 0.000 1.203 186 A CA 2.061 54.008 52.037 -0.149 0.000 0.621 186 A CB -1.459 17.505 19.000 -0.059 0.000 0.841 186 A HN 0.418 nan 8.150 nan 0.000 0.446 187 V N -0.325 119.495 119.914 -0.158 0.000 2.277 187 V HA -0.312 3.807 4.120 -0.001 0.000 0.255 187 V C 2.498 178.459 176.094 -0.222 0.000 1.074 187 V CA 2.374 64.534 62.300 -0.232 0.000 1.058 187 V CB -1.013 30.614 31.823 -0.326 0.000 0.656 187 V HN 0.556 nan 8.190 nan 0.000 0.449 188 L N -0.217 120.906 121.223 -0.167 0.000 2.313 188 L HA 0.021 4.360 4.340 -0.001 0.000 0.214 188 L C 2.272 179.055 176.870 -0.146 0.000 1.119 188 L CA 1.871 56.632 54.840 -0.132 0.000 0.809 188 L CB -0.554 41.458 42.059 -0.078 0.000 0.933 188 L HN 0.407 nan 8.230 nan 0.000 0.449 189 E N -0.916 119.161 120.200 -0.205 0.000 2.072 189 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 189 E C 1.897 178.362 176.600 -0.224 0.000 0.985 189 E CA 1.790 58.038 56.400 -0.252 0.000 0.801 189 E CB -0.208 29.195 29.700 -0.497 0.000 0.750 189 E HN 0.441 nan 8.360 nan 0.000 0.452 190 T N 0.482 114.893 114.554 -0.238 0.000 2.869 190 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 190 T C 1.592 176.216 174.700 -0.127 0.000 1.082 190 T CA 1.645 63.643 62.100 -0.171 0.000 1.123 190 T CB -0.147 68.615 68.868 -0.175 0.000 0.856 190 T HN 0.255 nan 8.240 nan 0.000 0.499 191 M N 0.027 119.549 119.600 -0.129 0.000 2.718 191 M HA 0.336 4.816 4.480 -0.001 0.000 0.259 191 M C 1.895 178.130 176.300 -0.109 0.000 1.240 191 M CA 0.960 56.197 55.300 -0.104 0.000 1.210 191 M CB 0.146 32.690 32.600 -0.094 0.000 1.281 191 M HN 0.217 nan 8.290 nan 0.000 0.515 192 I N -2.320 118.184 120.570 -0.111 0.000 4.240 192 I HA 0.439 4.608 4.170 -0.001 0.000 0.331 192 I C 0.995 177.017 176.117 -0.160 0.000 1.381 192 I CA -0.565 60.655 61.300 -0.134 0.000 1.136 192 I CB -0.527 37.456 38.000 -0.028 0.000 1.137 192 I HN 0.031 nan 8.210 nan 0.000 0.411 193 G N 1.351 110.076 108.800 -0.125 0.000 2.593 193 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.279 193 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.279 193 G C 0.628 175.478 174.900 -0.082 0.000 1.329 193 G CA 0.230 45.273 45.100 -0.096 0.000 1.036 193 G HN 0.451 nan 8.290 nan 0.000 0.555 194 E N -1.534 118.664 120.200 -0.004 0.000 2.112 194 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 194 E C 1.437 178.129 176.600 0.154 0.000 0.979 194 E CA 0.503 56.937 56.400 0.057 0.000 0.814 194 E CB 0.079 29.844 29.700 0.109 0.000 0.762 194 E HN 0.518 nan 8.360 nan 0.000 0.460 195 H N -0.216 118.821 119.070 -0.055 0.000 2.517 195 H HA 0.365 4.920 4.556 -0.001 0.000 0.282 195 H C -0.278 175.007 175.328 -0.072 0.000 1.023 195 H CA 0.273 56.291 56.048 -0.050 0.000 1.169 195 H CB 0.219 29.971 29.762 -0.018 0.000 1.454 195 H HN 0.133 nan 8.280 nan 0.000 0.556 196 A N 0.370 123.187 122.820 -0.006 0.000 2.565 196 A HA 0.046 4.365 4.320 -0.001 0.000 0.237 196 A C 1.607 179.149 177.584 -0.070 0.000 1.053 196 A CA 0.105 52.106 52.037 -0.061 0.000 0.755 196 A CB 0.191 19.127 19.000 -0.105 0.000 0.980 196 A HN 0.241 nan 8.150 nan 0.000 0.506 197 V N 2.283 122.159 119.914 -0.062 0.000 2.324 197 V HA -0.150 3.969 4.120 -0.001 0.000 0.250 197 V C 1.131 177.187 176.094 -0.063 0.000 1.060 197 V CA 2.270 64.535 62.300 -0.059 0.000 1.042 197 V CB -1.006 30.790 31.823 -0.045 0.000 0.650 197 V HN 0.883 nan 8.190 nan 0.000 0.450 198 S N -0.934 114.726 115.700 -0.067 0.000 2.569 198 S HA 0.501 4.971 4.470 -0.001 0.000 0.280 198 S C -1.915 172.636 174.600 -0.081 0.000 1.111 198 S CA -0.934 57.227 58.200 -0.065 0.000 0.887 198 S CB 2.126 65.296 63.200 -0.049 0.000 1.095 198 S HN 0.100 nan 8.310 nan 0.000 0.476 199 P HA -0.012 nan 4.420 nan 0.000 0.221 199 P C 0.945 178.207 177.300 -0.063 0.000 1.155 199 P CA 1.037 64.086 63.100 -0.085 0.000 0.812 199 P CB -0.237 31.421 31.700 -0.070 0.000 0.801 200 D N 1.421 121.791 120.400 -0.050 0.000 2.347 200 D HA -0.264 4.376 4.640 -0.001 0.000 0.189 200 D C 1.902 178.176 176.300 -0.042 0.000 1.020 200 D CA 1.616 55.590 54.000 -0.043 0.000 0.875 200 D CB -1.306 39.465 40.800 -0.047 0.000 0.928 200 D HN 0.220 nan 8.370 nan 0.000 0.454 201 L N -0.068 121.123 121.223 -0.055 0.000 2.027 201 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 201 L C 2.854 179.721 176.870 -0.004 0.000 1.074 201 L CA 1.434 56.245 54.840 -0.048 0.000 0.745 201 L CB -0.420 41.601 42.059 -0.064 0.000 0.898 201 L HN 0.048 nan 8.230 nan 0.000 0.433 202 K N -0.137 120.241 120.400 -0.036 0.000 2.032 202 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 202 K C 2.265 178.937 176.600 0.121 0.000 1.048 202 K CA 1.308 57.585 56.287 -0.017 0.000 0.927 202 K CB -0.157 32.166 32.500 -0.295 0.000 0.712 202 K HN 0.271 nan 8.250 nan 0.000 0.441 203 R N 0.416 120.942 120.500 0.044 0.000 2.080 203 R HA -0.137 4.203 4.340 -0.001 0.000 0.236 203 R C 2.611 178.958 176.300 0.079 0.000 1.137 203 R CA 1.525 57.663 56.100 0.063 0.000 0.943 203 R CB -0.777 29.533 30.300 0.018 0.000 0.846 203 R HN 0.273 nan 8.270 nan 0.000 0.431 204 C N 0.996 120.325 119.300 0.047 0.000 2.413 204 C HA -0.128 4.331 4.460 -0.001 0.000 0.278 204 C C 2.770 177.808 174.990 0.080 0.000 1.224 204 C CA 0.801 59.843 59.018 0.039 0.000 1.732 204 C CB -1.053 26.683 27.740 -0.007 0.000 2.050 204 C HN 0.440 nan 8.230 nan 0.000 0.463 205 L N 0.948 122.234 121.223 0.105 0.000 1.997 205 L HA -0.282 4.058 4.340 -0.001 0.000 0.216 205 L C 2.814 179.820 176.870 0.227 0.000 1.074 205 L CA 2.042 56.974 54.840 0.153 0.000 0.763 205 L CB -0.825 41.320 42.059 0.144 0.000 0.890 205 L HN 0.429 nan 8.230 nan 0.000 0.434 206 A N -0.538 122.447 122.820 0.276 0.000 2.024 206 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 206 A C 2.459 180.099 177.584 0.094 0.000 1.164 206 A CA 1.790 53.962 52.037 0.224 0.000 0.643 206 A CB -0.610 18.540 19.000 0.250 0.000 0.806 206 A HN 0.465 nan 8.150 nan 0.000 0.451 207 A N 0.309 123.183 122.820 0.089 0.000 1.874 207 A HA -0.082 4.238 4.320 -0.001 0.000 0.214 207 A C 2.240 179.852 177.584 0.047 0.000 1.189 207 A CA 1.249 53.317 52.037 0.052 0.000 0.615 207 A CB -0.320 18.706 19.000 0.043 0.000 0.830 207 A HN 0.589 nan 8.150 nan 0.000 0.443 208 R N -0.842 119.699 120.500 0.069 0.000 2.173 208 R HA 0.241 4.581 4.340 -0.001 0.000 0.208 208 R C 1.738 178.082 176.300 0.073 0.000 1.035 208 R CA 0.654 56.794 56.100 0.067 0.000 1.004 208 R CB -0.524 29.828 30.300 0.086 0.000 0.917 208 R HN 0.385 nan 8.270 nan 0.000 0.462 209 L N 1.663 122.954 121.223 0.114 0.000 2.201 209 L HA -0.036 4.304 4.340 -0.001 0.000 0.212 209 L C -0.777 176.118 176.870 0.042 0.000 1.105 209 L CA 1.106 56.018 54.840 0.121 0.000 0.775 209 L CB -0.906 41.302 42.059 0.248 0.000 0.913 209 L HN 0.080 nan 8.230 nan 0.000 0.440 210 P HA -0.250 nan 4.420 nan 0.000 0.214 210 P C 1.508 178.800 177.300 -0.013 0.000 1.163 210 P CA 2.089 65.177 63.100 -0.019 0.000 0.889 210 P CB -0.072 31.608 31.700 -0.033 0.000 0.790 211 A N -0.048 122.765 122.820 -0.012 0.000 1.873 211 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 211 A C 2.436 179.995 177.584 -0.041 0.000 1.193 211 A CA 1.848 53.873 52.037 -0.021 0.000 0.629 211 A CB -1.738 17.253 19.000 -0.016 0.000 0.826 211 A HN 0.115 nan 8.150 nan 0.000 0.447 212 L N -0.868 120.317 121.223 -0.064 0.000 2.079 212 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 212 L C 2.484 179.296 176.870 -0.098 0.000 1.081 212 L CA 1.105 55.867 54.840 -0.129 0.000 0.752 212 L CB -0.467 41.446 42.059 -0.244 0.000 0.896 212 L HN 0.398 nan 8.230 nan 0.000 0.433 213 L N -0.285 120.911 121.223 -0.046 0.000 2.362 213 L HA -0.159 4.180 4.340 -0.001 0.000 0.219 213 L C 1.263 178.125 176.870 -0.013 0.000 1.134 213 L CA 0.338 55.174 54.840 -0.007 0.000 0.807 213 L CB -0.433 41.649 42.059 0.038 0.000 0.927 213 L HN 0.302 nan 8.230 nan 0.000 0.447 214 N N 0.973 119.658 118.700 -0.025 0.000 2.535 214 N HA -0.057 4.683 4.740 -0.001 0.000 0.203 214 N C 0.244 175.739 175.510 -0.025 0.000 1.301 214 N CA 0.312 53.349 53.050 -0.021 0.000 0.859 214 N CB -0.086 38.387 38.487 -0.022 0.000 1.055 214 N HN 0.648 nan 8.380 nan 0.000 0.457 215 E N -3.645 116.538 120.200 -0.029 0.000 1.018 215 E HA 0.119 4.468 4.350 -0.001 0.000 0.173 215 E C -0.965 175.612 176.600 -0.039 0.000 2.316 215 E CA -0.714 55.669 56.400 -0.030 0.000 1.355 215 E CB -0.406 29.276 29.700 -0.031 0.000 0.989 215 E HN -0.119 nan 8.360 nan 0.000 0.803 216 G N 0.570 109.344 108.800 -0.044 0.000 4.855 216 G HA2 0.644 4.604 3.960 -0.001 0.000 0.275 216 G HA3 0.644 4.604 3.960 -0.001 0.000 0.275 216 G C 0.209 175.066 174.900 -0.071 0.000 1.282 216 G CA 0.111 45.180 45.100 -0.051 0.000 0.930 216 G HN 0.672 nan 8.290 nan 0.000 0.575 217 A N 0.000 122.750 122.820 -0.116 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 217 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 217 A CB 0.000 18.874 19.000 -0.209 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486