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 1dx5_1_O DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.340 61.300 0.066 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 V N 5.881 125.833 119.914 0.063 0.000 2.481 17 V HA 0.466 4.586 4.120 0.000 0.000 0.286 17 V C 0.870 176.996 176.094 0.052 0.000 1.042 17 V CA -0.304 62.025 62.300 0.049 0.000 0.928 17 V CB 1.315 33.163 31.823 0.042 0.000 0.986 17 V HN 0.855 nan 8.190 nan 0.000 0.462 18 E N 1.279 121.500 120.200 0.035 0.000 2.791 18 E HA -0.179 4.171 4.350 0.000 0.000 0.271 18 E C 0.576 177.200 176.600 0.039 0.000 1.044 18 E CA 1.072 57.491 56.400 0.032 0.000 0.814 18 E CB -1.293 28.428 29.700 0.035 0.000 1.400 18 E HN 1.012 nan 8.360 nan 0.000 0.423 19 G N -0.130 108.692 108.800 0.036 0.000 2.583 19 G HA2 0.673 4.633 3.960 0.000 0.000 0.280 19 G HA3 0.673 4.633 3.960 0.000 0.000 0.280 19 G C 0.048 174.957 174.900 0.015 0.000 1.376 19 G CA 0.357 45.475 45.100 0.030 0.000 1.043 19 G HN 0.302 nan 8.290 nan 0.000 0.538 20 S N -1.428 114.275 115.700 0.006 0.000 2.697 20 S HA 0.501 4.971 4.470 0.000 0.000 0.289 20 S C -1.540 173.054 174.600 -0.010 0.000 1.149 20 S CA -0.865 57.337 58.200 0.002 0.000 0.850 20 S CB 1.920 65.125 63.200 0.008 0.000 1.151 20 S HN 0.333 nan 8.310 nan 0.000 0.491 21 D N 1.762 122.162 120.400 0.000 0.000 2.401 21 D HA 0.512 5.152 4.640 0.000 0.000 0.254 21 D C 0.454 176.768 176.300 0.023 0.000 1.192 21 D CA 0.449 54.453 54.000 0.006 0.000 0.885 21 D CB 0.828 41.650 40.800 0.036 0.000 1.147 21 D HN 0.839 nan 8.370 nan 0.000 0.478 22 A N 3.319 126.148 122.820 0.014 0.000 2.445 22 A HA 0.170 4.490 4.320 0.000 0.000 0.242 22 A C 0.596 178.255 177.584 0.125 0.000 1.075 22 A CA -0.275 51.776 52.037 0.022 0.000 0.777 22 A CB 0.316 19.289 19.000 -0.044 0.000 1.013 22 A HN 0.555 nan 8.150 nan 0.000 0.493 23 E N 0.628 120.832 120.200 0.008 0.000 2.345 23 E HA 0.269 4.619 4.350 0.000 0.000 0.259 23 E C -0.219 176.292 176.600 -0.148 0.000 1.117 23 E CA -0.694 55.676 56.400 -0.051 0.000 0.913 23 E CB 0.608 30.269 29.700 -0.065 0.000 1.057 23 E HN 0.488 nan 8.360 nan 0.000 0.432 24 I N 1.777 122.187 120.570 -0.266 0.000 2.683 24 I HA -0.023 4.147 4.170 0.000 0.000 0.286 24 I C 1.476 177.518 176.117 -0.126 0.000 1.175 24 I CA 1.052 62.187 61.300 -0.275 0.000 1.429 24 I CB -0.325 37.560 38.000 -0.191 0.000 1.371 24 I HN 0.926 nan 8.210 nan 0.000 0.569 25 G N 5.443 114.198 108.800 -0.075 0.000 2.155 25 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 25 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 25 G C 0.995 175.722 174.900 -0.288 0.000 0.983 25 G CA 0.687 45.691 45.100 -0.160 0.000 0.676 25 G HN 0.643 nan 8.290 nan 0.000 0.528 26 M N 0.041 119.476 119.600 -0.276 0.000 2.254 26 M HA 0.167 4.647 4.480 0.000 0.000 0.265 26 M C 0.709 176.636 176.300 -0.621 0.000 1.066 26 M CA 1.968 57.056 55.300 -0.354 0.000 1.123 26 M CB 0.237 32.697 32.600 -0.233 0.000 1.388 26 M HN 0.176 nan 8.290 nan 0.000 0.425 27 S N 0.489 115.784 115.700 -0.675 0.000 2.216 27 S HA 0.306 4.776 4.470 0.000 0.000 0.156 27 S C -2.243 171.729 174.600 -1.048 0.000 1.665 27 S CA -0.989 56.552 58.200 -1.099 0.000 1.262 27 S CB 1.077 63.926 63.200 -0.585 0.000 1.207 27 S HN 0.182 nan 8.310 nan 0.000 0.427 28 P HA -0.033 nan 4.420 nan 0.000 0.228 28 P C 0.679 177.805 177.300 -0.291 0.000 1.151 28 P CA 0.637 63.411 63.100 -0.544 0.000 0.770 28 P CB -0.137 31.301 31.700 -0.436 0.000 0.786 29 W N -1.522 119.766 121.300 -0.021 0.000 3.077 29 W HA 0.327 4.987 4.660 0.000 0.000 0.266 29 W C 0.503 177.053 176.519 0.052 0.000 1.300 29 W CA -0.395 56.953 57.345 0.005 0.000 1.586 29 W CB -1.495 27.958 29.460 -0.012 0.000 1.103 29 W HN -0.185 nan 8.180 nan 0.000 0.652 30 Q N 2.432 122.287 119.800 0.091 0.000 2.255 30 Q HA 0.258 4.599 4.340 0.000 0.000 0.280 30 Q C -0.696 175.461 176.000 0.262 0.000 1.068 30 Q CA 0.276 56.176 55.803 0.161 0.000 0.911 30 Q CB 0.710 29.427 28.738 -0.035 0.000 1.157 30 Q HN 0.120 nan 8.270 nan 0.000 0.380 31 V N 5.752 125.853 119.914 0.312 0.000 2.667 31 V HA 0.460 4.580 4.120 0.000 0.000 0.308 31 V C -0.201 176.123 176.094 0.385 0.000 1.048 31 V CA -0.877 61.606 62.300 0.305 0.000 0.928 31 V CB 1.866 33.826 31.823 0.229 0.000 1.004 31 V HN 0.929 nan 8.190 nan 0.000 0.444 32 M N 4.985 124.734 119.600 0.247 0.000 2.114 32 M HA 0.528 5.008 4.480 0.000 0.000 0.332 32 M C -1.552 174.813 176.300 0.110 0.000 1.014 32 M CA -0.543 54.830 55.300 0.122 0.000 0.956 32 M CB 0.937 33.345 32.600 -0.321 0.000 1.551 32 M HN 0.525 nan 8.290 nan 0.000 0.427 33 L N 5.596 126.905 121.223 0.143 0.000 2.281 33 L HA 0.375 4.715 4.340 0.000 0.000 0.285 33 L C -1.093 175.870 176.870 0.156 0.000 1.074 33 L CA -0.205 54.709 54.840 0.125 0.000 0.817 33 L CB 0.563 42.678 42.059 0.094 0.000 1.168 33 L HN 0.643 nan 8.230 nan 0.000 0.434 34 F N 4.440 124.365 119.950 -0.042 0.000 2.449 34 F HA 0.443 4.970 4.527 0.000 0.000 0.342 34 F C 0.574 176.344 175.800 -0.051 0.000 1.127 34 F CA -0.565 57.397 58.000 -0.064 0.000 0.975 34 F CB 1.099 40.044 39.000 -0.092 0.000 1.146 34 F HN 0.428 nan 8.300 nan 0.000 0.444 35 R N 1.977 122.217 120.500 -0.432 0.000 2.896 35 R HA 0.215 4.555 4.340 0.000 0.000 0.258 35 R C 0.027 176.093 176.300 -0.389 0.000 1.240 35 R CA -0.282 55.620 56.100 -0.330 0.000 1.109 35 R CB 0.567 30.686 30.300 -0.302 0.000 1.081 35 R HN 0.629 nan 8.270 nan 0.000 0.562 36 S N 1.989 117.620 115.700 -0.115 0.000 2.887 36 S HA 0.040 4.510 4.470 0.000 0.000 0.337 36 S C -1.825 172.713 174.600 -0.103 0.000 1.209 36 S CA -1.300 56.843 58.200 -0.095 0.000 1.186 36 S CB -0.135 63.027 63.200 -0.063 0.000 0.925 36 S HN 0.328 nan 8.310 nan 0.000 0.522 37 P HA 0.139 nan 4.420 nan 0.000 0.274 37 P C -0.811 176.366 177.300 -0.205 0.000 1.256 37 P CA -0.510 62.518 63.100 -0.119 0.000 0.795 37 P CB 0.452 32.093 31.700 -0.097 0.000 1.038 38 Q N 1.502 121.193 119.800 -0.181 0.000 2.325 38 Q HA 0.115 4.455 4.340 0.000 0.000 0.256 38 Q C 0.376 176.097 176.000 -0.465 0.000 1.142 38 Q CA 0.657 56.284 55.803 -0.292 0.000 0.902 38 Q CB 0.100 28.858 28.738 0.034 0.000 1.350 38 Q HN 0.575 nan 8.270 nan 0.000 0.449 39 E N 0.825 120.430 120.200 -0.990 0.000 2.401 39 E HA 0.321 4.672 4.350 0.000 0.000 0.280 39 E C -1.230 174.941 176.600 -0.714 0.000 1.039 39 E CA -1.044 54.977 56.400 -0.631 0.000 0.814 39 E CB 0.776 30.310 29.700 -0.277 0.000 1.275 39 E HN 0.225 nan 8.360 nan 0.000 0.448 40 L N 1.960 123.065 121.223 -0.196 0.000 2.499 40 L HA 0.114 4.454 4.340 0.000 0.000 0.273 40 L C 0.064 176.900 176.870 -0.057 0.000 1.195 40 L CA 0.097 54.928 54.840 -0.014 0.000 0.882 40 L CB 0.836 42.939 42.059 0.073 0.000 1.133 40 L HN 0.834 nan 8.230 nan 0.000 0.483 41 L N 4.752 125.961 121.223 -0.023 0.000 2.347 41 L HA 0.397 4.737 4.340 0.000 0.000 0.196 41 L C 0.211 177.110 176.870 0.048 0.000 1.072 41 L CA 0.872 55.703 54.840 -0.014 0.000 0.817 41 L CB 0.484 42.524 42.059 -0.032 0.000 1.029 41 L HN 0.780 nan 8.230 nan 0.000 0.478 42 c N -2.220 116.433 118.600 0.088 0.000 3.249 42 c HA 0.650 5.220 4.570 0.000 0.000 0.350 42 c C 0.336 174.543 174.090 0.194 0.000 1.431 42 c CA -0.762 55.642 56.329 0.125 0.000 1.209 42 c CB 0.787 43.332 42.510 0.058 0.000 1.546 42 c HN 0.528 nan 8.230 nan 0.000 0.450 43 G N -0.006 108.929 108.800 0.226 0.000 2.535 43 G HA2 0.890 4.850 3.960 0.000 0.000 0.303 43 G HA3 0.890 4.850 3.960 0.000 0.000 0.303 43 G C -0.571 174.463 174.900 0.224 0.000 1.237 43 G CA 0.447 45.721 45.100 0.291 0.000 0.986 43 G HN 1.719 nan 8.290 nan 0.000 0.494 44 A N -1.161 121.806 122.820 0.246 0.000 2.467 44 A HA 0.835 5.155 4.320 0.000 0.000 0.301 44 A C -0.480 177.249 177.584 0.242 0.000 1.126 44 A CA 0.198 52.365 52.037 0.217 0.000 0.632 44 A CB 0.890 20.006 19.000 0.193 0.000 1.331 44 A HN 2.115 nan 8.150 nan 0.000 0.482 45 S N -0.360 115.481 115.700 0.234 0.000 2.546 45 S HA 0.705 5.176 4.470 0.000 0.000 0.274 45 S C -1.110 173.632 174.600 0.237 0.000 1.121 45 S CA -0.642 57.711 58.200 0.254 0.000 0.887 45 S CB 1.531 64.868 63.200 0.230 0.000 1.094 45 S HN 1.163 nan 8.310 nan 0.000 0.474 46 L N 3.640 125.015 121.223 0.254 0.000 2.260 46 L HA 0.458 4.798 4.340 0.000 0.000 0.289 46 L C 0.447 177.426 176.870 0.182 0.000 1.057 46 L CA -0.565 54.407 54.840 0.220 0.000 0.811 46 L CB 0.781 42.964 42.059 0.207 0.000 1.184 46 L HN 0.976 nan 8.230 nan 0.000 0.429 47 I N 1.036 121.718 120.570 0.186 0.000 4.057 47 I HA 0.237 4.407 4.170 0.000 0.000 0.334 47 I C 0.470 176.676 176.117 0.148 0.000 1.308 47 I CA -0.101 61.281 61.300 0.137 0.000 1.125 47 I CB 0.522 38.606 38.000 0.139 0.000 1.034 47 I HN 0.533 nan 8.210 nan 0.000 0.401 48 S N 0.499 116.329 115.700 0.217 0.000 2.655 48 S HA 0.153 4.623 4.470 0.000 0.000 0.266 48 S C -0.154 174.639 174.600 0.323 0.000 1.149 48 S CA -0.024 58.333 58.200 0.262 0.000 0.818 48 S CB 0.886 64.263 63.200 0.294 0.000 1.130 48 S HN 0.261 nan 8.310 nan 0.000 0.476 49 D N -0.080 120.513 120.400 0.322 0.000 2.371 49 D HA 0.041 4.681 4.640 0.000 0.000 0.221 49 D C 1.098 177.469 176.300 0.118 0.000 0.986 49 D CA 0.555 54.690 54.000 0.225 0.000 0.899 49 D CB -0.142 40.613 40.800 -0.076 0.000 0.902 49 D HN 0.529 nan 8.370 nan 0.000 0.530 50 R N -1.929 118.644 120.500 0.122 0.000 2.541 50 R HA 0.188 4.528 4.340 0.000 0.000 0.332 50 R C -0.772 175.363 176.300 -0.275 0.000 0.951 50 R CA -0.374 55.681 56.100 -0.074 0.000 1.136 50 R CB 0.730 30.948 30.300 -0.138 0.000 1.449 50 R HN 0.023 nan 8.270 nan 0.000 0.531 51 W N 0.301 121.655 121.300 0.089 0.000 2.702 51 W HA 0.508 5.169 4.660 0.000 0.000 0.331 51 W C -0.612 175.970 176.519 0.105 0.000 1.049 51 W CA -0.621 56.777 57.345 0.087 0.000 1.230 51 W CB 1.760 31.255 29.460 0.058 0.000 1.408 51 W HN -0.373 nan 8.180 nan 0.000 0.492 52 V N 4.508 124.619 119.914 0.329 0.000 2.604 52 V HA 0.452 4.572 4.120 0.000 0.000 0.305 52 V C -0.950 175.317 176.094 0.288 0.000 1.043 52 V CA -1.056 61.399 62.300 0.258 0.000 0.888 52 V CB 1.663 33.594 31.823 0.180 0.000 0.995 52 V HN 0.345 nan 8.190 nan 0.000 0.429 53 L N 4.081 125.457 121.223 0.255 0.000 2.325 53 L HA 0.901 5.241 4.340 0.000 0.000 0.278 53 L C -0.007 176.994 176.870 0.219 0.000 1.023 53 L CA 0.884 55.876 54.840 0.253 0.000 0.811 53 L CB 1.943 44.144 42.059 0.237 0.000 1.249 53 L HN 0.868 nan 8.230 nan 0.000 0.431 54 T N 2.462 117.139 114.554 0.204 0.000 2.645 54 T HA 0.811 5.162 4.350 0.000 0.000 0.300 54 T C -1.501 173.263 174.700 0.106 0.000 1.210 54 T CA -0.020 62.168 62.100 0.147 0.000 1.034 54 T CB 1.108 70.042 68.868 0.111 0.000 1.537 54 T HN 0.857 nan 8.240 nan 0.000 0.492 55 A N 0.500 123.333 122.820 0.021 0.000 2.310 55 A HA 0.752 5.072 4.320 0.000 0.000 0.299 55 A C 1.372 178.848 177.584 -0.181 0.000 1.147 55 A CA 0.226 52.229 52.037 -0.056 0.000 0.818 55 A CB 0.518 19.454 19.000 -0.106 0.000 1.096 55 A HN 1.168 nan 8.150 nan 0.000 0.495 56 A N 1.156 123.821 122.820 -0.258 0.000 1.930 56 A HA -0.134 4.186 4.320 0.000 0.000 0.217 56 A C 1.786 179.117 177.584 -0.421 0.000 1.175 56 A CA 1.712 53.469 52.037 -0.466 0.000 0.627 56 A CB -0.984 17.412 19.000 -1.007 0.000 0.815 56 A HN 1.094 nan 8.150 nan 0.000 0.443 57 H N -1.709 117.223 119.070 -0.231 0.000 2.545 57 H HA -0.071 4.485 4.556 0.000 0.000 0.282 57 H C 1.735 177.079 175.328 0.028 0.000 1.020 57 H CA 1.352 57.422 56.048 0.036 0.000 1.243 57 H CB -0.657 29.204 29.762 0.165 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.091 119.428 118.600 -0.439 0.000 2.446 58 c HA 0.204 4.774 4.570 0.000 0.000 0.279 58 c C 1.535 175.569 174.090 -0.094 0.000 1.366 58 c CA -0.129 56.054 56.329 -0.245 0.000 1.763 58 c CB -0.579 41.791 42.510 -0.232 0.000 1.929 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N 0.543 121.711 121.223 -0.092 0.000 2.331 59 L HA 0.594 4.934 4.340 0.000 0.000 0.268 59 L C 0.155 177.003 176.870 -0.038 0.000 1.015 59 L CA -0.617 54.190 54.840 -0.054 0.000 0.807 59 L CB 0.813 42.843 42.059 -0.047 0.000 1.293 59 L HN 0.194 nan 8.230 nan 0.000 0.451 60 I N -2.604 117.936 120.570 -0.049 0.000 3.204 60 I HA 0.336 4.506 4.170 0.000 0.000 0.313 60 I C 0.963 177.049 176.117 -0.052 0.000 1.082 60 I CA -0.751 60.517 61.300 -0.053 0.000 1.033 60 I CB 0.773 38.742 38.000 -0.052 0.000 1.304 60 I HN 0.570 nan 8.210 nan 0.000 0.536 61 E N 1.435 121.599 120.200 -0.061 0.000 2.097 61 E HA -0.203 4.147 4.350 0.000 0.000 0.196 61 E C 1.208 177.783 176.600 -0.041 0.000 1.000 61 E CA 1.578 57.944 56.400 -0.057 0.000 0.804 61 E CB -0.754 28.904 29.700 -0.071 0.000 0.740 61 E HN 0.646 nan 8.360 nan 0.000 0.454 62 N N 1.290 119.966 118.700 -0.040 0.000 2.521 62 N HA -0.061 4.679 4.740 0.000 0.000 0.188 62 N C 0.579 176.071 175.510 -0.030 0.000 1.146 62 N CA 0.523 53.554 53.050 -0.032 0.000 0.893 62 N CB 0.086 38.553 38.487 -0.032 0.000 0.975 62 N HN 0.186 nan 8.380 nan 0.000 0.451 63 D N 0.097 120.476 120.400 -0.034 0.000 2.346 63 D HA 0.156 4.796 4.640 0.000 0.000 0.206 63 D C 0.676 176.954 176.300 -0.036 0.000 1.001 63 D CA 0.359 54.335 54.000 -0.040 0.000 0.871 63 D CB 0.872 41.644 40.800 -0.048 0.000 0.943 63 D HN 0.219 nan 8.370 nan 0.000 0.518 64 L N -0.249 120.963 121.223 -0.018 0.000 2.283 64 L HA 0.540 4.880 4.340 0.000 0.000 0.259 64 L C -0.613 176.279 176.870 0.037 0.000 1.027 64 L CA -0.987 53.858 54.840 0.007 0.000 0.828 64 L CB 2.142 44.205 42.059 0.008 0.000 1.380 64 L HN -0.334 nan 8.230 nan 0.000 0.425 65 L N 1.016 122.291 121.223 0.087 0.000 2.386 65 L HA 0.574 4.914 4.340 0.000 0.000 0.271 65 L C -0.980 175.942 176.870 0.088 0.000 0.993 65 L CA -0.904 53.987 54.840 0.085 0.000 0.819 65 L CB 2.490 44.617 42.059 0.113 0.000 1.294 65 L HN 0.205 nan 8.230 nan 0.000 0.414 66 V N 3.216 123.163 119.914 0.056 0.000 2.350 66 V HA 0.397 4.517 4.120 0.000 0.000 0.276 66 V C -0.025 176.098 176.094 0.049 0.000 1.028 66 V CA -0.509 61.829 62.300 0.063 0.000 0.860 66 V CB 1.082 32.940 31.823 0.059 0.000 0.990 66 V HN 0.661 nan 8.190 nan 0.000 0.453 67 R N 5.837 126.360 120.500 0.038 0.000 2.288 67 R HA 0.661 5.001 4.340 0.000 0.000 0.326 67 R C -0.940 175.394 176.300 0.056 0.000 0.959 67 R CA -0.357 55.746 56.100 0.004 0.000 0.834 67 R CB 1.430 31.664 30.300 -0.110 0.000 1.157 67 R HN 0.603 nan 8.270 nan 0.000 0.470 68 I N 0.569 121.187 120.570 0.081 0.000 2.562 68 I HA 0.424 4.594 4.170 0.000 0.000 0.301 68 I C 1.091 177.276 176.117 0.114 0.000 1.003 68 I CA -0.568 60.805 61.300 0.123 0.000 1.127 68 I CB 1.994 40.075 38.000 0.134 0.000 1.304 68 I HN 0.864 nan 8.210 nan 0.000 0.446 69 G N 3.198 112.082 108.800 0.141 0.000 2.143 69 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 69 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 69 G C 0.113 175.072 174.900 0.098 0.000 0.981 69 G CA -0.336 44.846 45.100 0.137 0.000 0.665 69 G HN 0.602 nan 8.290 nan 0.000 0.528 70 K N -0.996 119.505 120.400 0.167 0.000 2.154 70 K HA 0.549 4.869 4.320 0.000 0.000 0.264 70 K C 0.781 177.620 176.600 0.399 0.000 1.008 70 K CA -0.198 56.208 56.287 0.198 0.000 0.937 70 K CB 1.147 33.699 32.500 0.087 0.000 1.002 70 K HN 0.351 nan 8.250 nan 0.000 0.469 71 H N -0.033 119.166 119.070 0.216 0.000 2.027 71 H HA 0.111 4.668 4.556 0.000 0.000 0.209 71 H C 0.160 175.697 175.328 0.348 0.000 0.903 71 H CA 0.312 56.491 56.048 0.219 0.000 1.078 71 H CB 0.179 29.973 29.762 0.053 0.000 1.248 71 H HN 0.479 nan 8.280 nan 0.000 0.432 72 S N 0.719 116.479 115.700 0.100 0.000 2.562 72 S HA 0.060 4.530 4.470 0.000 0.000 0.281 72 S C 1.466 176.084 174.600 0.030 0.000 1.333 72 S CA -0.173 58.046 58.200 0.031 0.000 1.052 72 S CB 0.696 63.907 63.200 0.019 0.000 0.884 72 S HN 0.551 nan 8.310 nan 0.000 0.506 73 R N 1.674 122.190 120.500 0.027 0.000 2.090 73 R HA -0.054 4.286 4.340 0.000 0.000 0.228 73 R C 1.960 178.134 176.300 -0.209 0.000 1.110 73 R CA 1.970 57.939 56.100 -0.220 0.000 0.973 73 R CB -0.607 29.723 30.300 0.050 0.000 0.869 73 R HN 0.880 nan 8.270 nan 0.000 0.440 74 T N -2.296 112.208 114.554 -0.083 0.000 3.033 74 T HA 0.118 4.468 4.350 0.000 0.000 0.248 74 T C 1.118 175.781 174.700 -0.060 0.000 1.040 74 T CA -0.305 61.761 62.100 -0.057 0.000 1.133 74 T CB -0.040 68.824 68.868 -0.006 0.000 0.895 74 T HN 0.067 nan 8.240 nan 0.000 0.465 75 R N 0.578 121.052 120.500 -0.042 0.000 2.590 75 R HA 0.269 4.609 4.340 0.000 0.000 0.274 75 R C -0.088 176.210 176.300 -0.003 0.000 1.061 75 R CA -0.560 55.530 56.100 -0.017 0.000 1.081 75 R CB 0.175 30.467 30.300 -0.014 0.000 0.984 75 R HN 0.346 nan 8.270 nan 0.000 0.448 76 Y N 3.098 123.321 120.300 -0.129 0.000 2.488 76 Y HA 0.425 4.975 4.550 0.000 0.000 0.385 76 Y C -0.439 175.393 175.900 -0.114 0.000 1.371 76 Y CA -0.916 57.095 58.100 -0.149 0.000 1.712 76 Y CB 0.680 39.062 38.460 -0.130 0.000 1.715 76 Y HN 0.600 nan 8.280 nan 0.000 0.607 77 R N 1.429 121.536 120.500 -0.654 0.000 2.633 77 R HA 0.152 4.492 4.340 0.000 0.000 0.256 77 R C -0.460 175.651 176.300 -0.315 0.000 1.131 77 R CA 0.240 55.980 56.100 -0.602 0.000 0.994 77 R CB 0.438 30.478 30.300 -0.433 0.000 1.261 77 R HN 0.975 nan 8.270 nan 0.000 0.446 78 N N 1.867 120.425 118.700 -0.237 0.000 2.900 78 N HA -0.247 4.493 4.740 0.000 0.000 0.240 78 N C 0.276 175.719 175.510 -0.111 0.000 0.953 78 N CA 1.385 54.360 53.050 -0.125 0.000 0.950 78 N CB -0.340 38.094 38.487 -0.088 0.000 1.102 78 N HN 0.548 nan 8.380 nan 0.000 0.593 79 I N 0.190 120.642 120.570 -0.196 0.000 3.345 79 I HA 0.018 4.188 4.170 0.000 0.000 0.258 79 I C 1.034 177.055 176.117 -0.159 0.000 1.134 79 I CA -0.014 61.124 61.300 -0.270 0.000 1.457 79 I CB 0.067 37.760 38.000 -0.512 0.000 1.425 79 I HN 0.190 nan 8.210 nan 0.000 0.461 80 E N 2.360 122.460 120.200 -0.168 0.000 2.345 80 E HA 0.376 4.726 4.350 0.000 0.000 0.259 80 E C -0.801 175.785 176.600 -0.023 0.000 1.117 80 E CA -0.523 55.836 56.400 -0.069 0.000 0.913 80 E CB 1.211 30.867 29.700 -0.073 0.000 1.057 80 E HN -0.089 nan 8.360 nan 0.000 0.432 81 K N 1.545 121.965 120.400 0.033 0.000 2.468 81 K HA 0.461 4.781 4.320 0.000 0.000 0.252 81 K C -1.211 175.424 176.600 0.059 0.000 0.932 81 K CA -0.443 55.875 56.287 0.052 0.000 0.794 81 K CB 1.820 34.361 32.500 0.067 0.000 1.241 81 K HN 0.526 nan 8.250 nan 0.000 0.428 82 I N 1.973 122.580 120.570 0.061 0.000 2.336 82 I HA 0.342 4.512 4.170 0.000 0.000 0.292 82 I C -0.431 175.707 176.117 0.034 0.000 0.991 82 I CA -0.435 60.891 61.300 0.043 0.000 1.227 82 I CB 1.806 39.828 38.000 0.036 0.000 1.366 82 I HN 0.406 nan 8.210 nan 0.000 0.466 83 S N 7.024 122.742 115.700 0.030 0.000 2.500 83 S HA 0.590 5.060 4.470 0.000 0.000 0.301 83 S C -0.287 174.316 174.600 0.005 0.000 1.092 83 S CA -0.791 57.419 58.200 0.018 0.000 1.030 83 S CB 1.760 64.974 63.200 0.024 0.000 1.031 83 S HN 0.454 nan 8.310 nan 0.000 0.483 84 M N 2.627 122.222 119.600 -0.009 0.000 2.250 84 M HA 0.361 4.841 4.480 0.000 0.000 0.344 84 M C -0.711 175.568 176.300 -0.036 0.000 1.150 84 M CA -0.309 54.980 55.300 -0.018 0.000 1.147 84 M CB 0.413 33.000 32.600 -0.022 0.000 1.498 84 M HN 0.400 nan 8.290 nan 0.000 0.461 85 L N 2.111 123.310 121.223 -0.039 0.000 2.281 85 L HA 0.140 4.480 4.340 0.000 0.000 0.285 85 L C 1.233 178.054 176.870 -0.082 0.000 1.074 85 L CA 0.056 54.859 54.840 -0.062 0.000 0.817 85 L CB 0.735 42.764 42.059 -0.051 0.000 1.168 85 L HN 0.835 nan 8.230 nan 0.000 0.434 86 E N 2.627 122.761 120.200 -0.111 0.000 2.060 86 E HA -0.035 4.315 4.350 0.000 0.000 0.189 86 E C 0.050 176.567 176.600 -0.139 0.000 0.974 86 E CA 0.728 57.062 56.400 -0.110 0.000 0.808 86 E CB 0.603 30.232 29.700 -0.117 0.000 0.768 86 E HN 0.387 nan 8.360 nan 0.000 0.453 87 K N 0.038 120.327 120.400 -0.186 0.000 2.557 87 K HA 0.370 4.690 4.320 0.000 0.000 0.257 87 K C -1.807 174.575 176.600 -0.363 0.000 0.933 87 K CA -0.285 55.807 56.287 -0.325 0.000 0.820 87 K CB 1.331 33.554 32.500 -0.461 0.000 1.330 87 K HN -0.014 nan 8.250 nan 0.000 0.432 88 I N 4.477 124.815 120.570 -0.388 0.000 2.353 88 I HA 0.335 4.505 4.170 0.000 0.000 0.293 88 I C -0.797 175.102 176.117 -0.363 0.000 0.992 88 I CA -0.797 60.372 61.300 -0.217 0.000 1.268 88 I CB 0.858 38.796 38.000 -0.105 0.000 1.387 88 I HN 0.549 nan 8.210 nan 0.000 0.478 89 Y N 6.634 127.004 120.300 0.116 0.000 2.447 89 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 89 Y C 0.062 176.160 175.900 0.331 0.000 0.976 89 Y CA -0.526 57.682 58.100 0.181 0.000 1.280 89 Y CB 0.838 39.399 38.460 0.169 0.000 1.104 89 Y HN 0.335 nan 8.280 nan 0.000 0.486 90 I N 3.134 123.907 120.570 0.339 0.000 2.440 90 I HA 0.109 4.279 4.170 0.000 0.000 0.294 90 I C 0.580 176.849 176.117 0.254 0.000 0.995 90 I CA -0.812 60.638 61.300 0.251 0.000 1.306 90 I CB 0.683 38.766 38.000 0.137 0.000 1.407 90 I HN 0.554 nan 8.210 nan 0.000 0.501 91 H N 8.597 127.594 119.070 -0.122 0.000 3.107 91 H HA 0.018 4.574 4.556 0.000 0.000 0.301 91 H C -1.526 173.756 175.328 -0.077 0.000 0.981 91 H CA -1.170 54.584 56.048 -0.489 0.000 1.443 91 H CB 1.157 30.446 29.762 -0.787 0.000 1.479 91 H HN 0.382 nan 8.280 nan 0.000 0.564 92 P HA -0.146 nan 4.420 nan 0.000 0.218 92 P C 0.405 177.837 177.300 0.220 0.000 1.148 92 P CA 1.306 64.511 63.100 0.175 0.000 0.822 92 P CB 0.278 32.058 31.700 0.133 0.000 0.784 93 R N -1.175 119.521 120.500 0.326 0.000 2.702 93 R HA 0.129 4.469 4.340 0.000 0.000 0.314 93 R C 0.156 176.491 176.300 0.058 0.000 1.152 93 R CA -0.673 55.515 56.100 0.146 0.000 1.097 93 R CB -0.565 29.793 30.300 0.097 0.000 1.343 93 R HN 0.160 nan 8.270 nan 0.000 0.575 94 Y N 1.793 122.102 120.300 0.015 0.000 2.650 94 Y HA 0.045 4.595 4.550 0.000 0.000 0.342 94 Y C 0.065 175.963 175.900 -0.003 0.000 1.110 94 Y CA -1.150 56.947 58.100 -0.005 0.000 1.438 94 Y CB 0.072 38.596 38.460 0.107 0.000 1.181 94 Y HN -0.082 nan 8.280 nan 0.000 0.526 95 N N 8.446 126.986 118.700 -0.267 0.000 3.124 95 N HA -0.009 4.731 4.740 0.000 0.000 0.284 95 N C -0.219 174.923 175.510 -0.613 0.000 1.209 95 N CA -0.410 52.355 53.050 -0.475 0.000 1.149 95 N CB -0.352 37.958 38.487 -0.295 0.000 1.434 95 N HN 0.768 nan 8.380 nan 0.000 0.529 96 W N 2.672 123.442 121.300 -0.883 0.000 1.670 96 W HA 0.151 4.811 4.660 0.000 0.000 0.472 96 W C 0.835 177.146 176.519 -0.347 0.000 0.610 96 W CA -0.647 56.292 57.345 -0.677 0.000 2.501 96 W CB -0.916 28.131 29.460 -0.690 0.000 0.976 96 W HN 0.450 nan 8.180 nan 0.000 0.424 97 E N 2.208 122.206 120.200 -0.337 0.000 2.028 97 E HA -0.321 4.029 4.350 0.000 0.000 0.217 97 E C 1.350 177.767 176.600 -0.305 0.000 1.039 97 E CA 2.511 58.748 56.400 -0.273 0.000 0.882 97 E CB -0.548 29.004 29.700 -0.248 0.000 0.794 97 E HN 0.450 nan 8.360 nan 0.000 0.488 98 N N -0.893 117.620 118.700 -0.312 0.000 2.409 98 N HA -0.066 4.674 4.740 0.000 0.000 0.179 98 N C 0.103 175.361 175.510 -0.420 0.000 1.032 98 N CA 0.440 53.259 53.050 -0.384 0.000 0.898 98 N CB 0.314 38.646 38.487 -0.259 0.000 0.971 98 N HN 0.146 nan 8.380 nan 0.000 0.441 99 L N 0.520 121.596 121.223 -0.245 0.000 4.406 99 L HA -0.190 4.150 4.340 0.000 0.000 0.406 99 L C -0.419 176.503 176.870 0.086 0.000 1.133 99 L CA 0.436 55.257 54.840 -0.032 0.000 0.974 99 L CB -2.042 39.947 42.059 -0.117 0.000 2.152 99 L HN 0.174 nan 8.230 nan 0.000 0.736 100 D N 0.943 121.333 120.400 -0.016 0.000 2.472 100 D HA 0.255 4.895 4.640 0.000 0.000 0.237 100 D C 0.934 177.262 176.300 0.046 0.000 1.141 100 D CA 0.650 54.659 54.000 0.015 0.000 0.875 100 D CB 0.367 41.131 40.800 -0.061 0.000 1.192 100 D HN 0.251 nan 8.370 nan 0.000 0.450 101 R N 1.468 121.965 120.500 -0.004 0.000 3.336 101 R HA -0.207 4.133 4.340 0.000 0.000 0.260 101 R C -0.845 175.440 176.300 -0.025 0.000 1.032 101 R CA 0.529 56.535 56.100 -0.156 0.000 0.693 101 R CB -1.507 28.490 30.300 -0.505 0.000 1.134 101 R HN 0.460 nan 8.270 nan 0.000 0.433 102 D N 1.396 121.857 120.400 0.101 0.000 2.508 102 D HA 0.328 4.968 4.640 0.000 0.000 0.224 102 D C -0.167 176.141 176.300 0.013 0.000 1.171 102 D CA 0.183 54.235 54.000 0.086 0.000 1.006 102 D CB 0.142 41.100 40.800 0.263 0.000 1.073 102 D HN 0.388 nan 8.370 nan 0.000 0.513 103 I N 1.042 121.560 120.570 -0.087 0.000 2.841 103 I HA 0.653 4.823 4.170 0.000 0.000 0.298 103 I C -1.944 174.192 176.117 0.031 0.000 1.304 103 I CA -0.588 60.723 61.300 0.020 0.000 1.019 103 I CB 1.762 39.822 38.000 0.100 0.000 1.282 103 I HN 0.283 nan 8.210 nan 0.000 0.432 104 A N 6.950 129.888 122.820 0.196 0.000 2.574 104 A HA 0.803 5.123 4.320 0.000 0.000 0.297 104 A C -2.143 175.696 177.584 0.425 0.000 1.062 104 A CA -0.508 51.720 52.037 0.319 0.000 0.686 104 A CB 1.765 20.849 19.000 0.141 0.000 1.285 104 A HN 0.636 nan 8.150 nan 0.000 0.403 105 L N 1.308 122.851 121.223 0.533 0.000 2.342 105 L HA 0.730 5.070 4.340 0.000 0.000 0.271 105 L C -0.525 176.639 176.870 0.491 0.000 1.008 105 L CA -0.457 54.680 54.840 0.494 0.000 0.818 105 L CB 2.014 44.324 42.059 0.418 0.000 1.296 105 L HN 0.782 nan 8.230 nan 0.000 0.427 106 M N 3.259 123.108 119.600 0.416 0.000 2.204 106 M HA 0.401 4.881 4.480 0.000 0.000 0.293 106 M C -0.872 175.416 176.300 -0.020 0.000 0.994 106 M CA -0.501 54.918 55.300 0.199 0.000 0.925 106 M CB 2.244 34.910 32.600 0.111 0.000 1.577 106 M HN 0.338 nan 8.290 nan 0.000 0.439 107 K N 3.919 124.151 120.400 -0.281 0.000 2.201 107 K HA 0.600 4.920 4.320 0.000 0.000 0.278 107 K C -1.196 175.165 176.600 -0.398 0.000 1.027 107 K CA -0.434 55.369 56.287 -0.807 0.000 0.909 107 K CB 0.968 32.925 32.500 -0.904 0.000 1.062 107 K HN 0.734 nan 8.250 nan 0.000 0.465 108 L N 4.927 125.928 121.223 -0.370 0.000 2.350 108 L HA 0.200 4.540 4.340 0.000 0.000 0.275 108 L C 1.397 178.166 176.870 -0.168 0.000 1.099 108 L CA -0.411 54.316 54.840 -0.188 0.000 0.808 108 L CB 1.063 43.051 42.059 -0.119 0.000 1.149 108 L HN 0.715 nan 8.230 nan 0.000 0.442 109 K N 1.060 121.397 120.400 -0.105 0.000 2.103 109 K HA -0.062 4.258 4.320 0.000 0.000 0.207 109 K C 0.122 176.683 176.600 -0.065 0.000 1.048 109 K CA 1.264 57.504 56.287 -0.078 0.000 0.930 109 K CB 0.096 32.565 32.500 -0.052 0.000 0.716 109 K HN 0.402 nan 8.250 nan 0.000 0.444 110 K N 0.087 120.452 120.400 -0.058 0.000 2.443 110 K HA 0.328 4.648 4.320 0.000 0.000 0.251 110 K C -2.788 173.784 176.600 -0.046 0.000 0.972 110 K CA -2.269 53.992 56.287 -0.044 0.000 0.833 110 K CB 1.694 34.177 32.500 -0.028 0.000 1.317 110 K HN -0.159 nan 8.250 nan 0.000 0.441 111 P HA 0.044 nan 4.420 nan 0.000 0.271 111 P C 0.109 177.386 177.300 -0.038 0.000 1.216 111 P CA -0.434 62.636 63.100 -0.049 0.000 0.771 111 P CB 0.608 32.264 31.700 -0.073 0.000 0.864 112 V N 0.722 120.636 119.914 -0.000 0.000 2.686 112 V HA 0.558 4.678 4.120 0.000 0.000 0.295 112 V C 0.331 176.428 176.094 0.005 0.000 1.055 112 V CA -0.887 61.443 62.300 0.051 0.000 1.050 112 V CB 0.224 32.136 31.823 0.148 0.000 0.984 112 V HN 0.662 nan 8.190 nan 0.000 0.482 113 A N 5.208 128.055 122.820 0.045 0.000 2.354 113 A HA 0.641 4.961 4.320 0.000 0.000 0.281 113 A C -0.158 177.562 177.584 0.227 0.000 1.174 113 A CA -0.413 51.645 52.037 0.035 0.000 0.828 113 A CB -0.408 18.618 19.000 0.043 0.000 1.099 113 A HN 0.684 nan 8.150 nan 0.000 0.516 114 F N 1.885 121.876 119.950 0.067 0.000 2.450 114 F HA 0.471 4.998 4.527 0.000 0.000 0.339 114 F C 1.328 177.177 175.800 0.083 0.000 1.146 114 F CA 0.064 58.124 58.000 0.100 0.000 1.267 114 F CB 0.832 39.921 39.000 0.149 0.000 1.178 114 F HN 0.801 nan 8.300 nan 0.000 0.585 115 S N -0.272 115.583 115.700 0.257 0.000 2.694 115 S HA 0.282 4.752 4.470 0.000 0.000 0.273 115 S C -0.016 174.537 174.600 -0.079 0.000 1.180 115 S CA -0.776 57.476 58.200 0.087 0.000 0.864 115 S CB 1.168 64.439 63.200 0.118 0.000 1.198 115 S HN 0.311 nan 8.310 nan 0.000 0.499 116 D N 0.086 120.294 120.400 -0.320 0.000 2.263 116 D HA 0.053 4.693 4.640 0.000 0.000 0.208 116 D C 0.831 176.751 176.300 -0.634 0.000 0.971 116 D CA 1.507 55.170 54.000 -0.561 0.000 0.867 116 D CB -0.307 39.994 40.800 -0.831 0.000 0.929 116 D HN 0.597 nan 8.370 nan 0.000 0.492 117 Y N -0.584 119.688 120.300 -0.048 0.000 2.442 117 Y HA 0.362 4.912 4.550 0.000 0.000 0.250 117 Y C 0.771 176.641 175.900 -0.050 0.000 1.113 117 Y CA -0.235 57.825 58.100 -0.068 0.000 1.273 117 Y CB 0.681 39.118 38.460 -0.039 0.000 1.138 117 Y HN -0.193 nan 8.280 nan 0.000 0.522 118 I N 0.352 120.979 120.570 0.095 0.000 2.447 118 I HA 0.412 4.582 4.170 0.000 0.000 0.287 118 I C -1.303 174.835 176.117 0.035 0.000 1.023 118 I CA -0.600 60.761 61.300 0.102 0.000 1.083 118 I CB 1.796 39.912 38.000 0.194 0.000 1.245 118 I HN 0.035 nan 8.210 nan 0.000 0.434 119 H N 6.773 125.728 119.070 -0.192 0.000 3.153 119 H HA 0.263 4.819 4.556 0.000 0.000 0.323 119 H C -2.948 172.311 175.328 -0.116 0.000 1.096 119 H CA -0.632 55.157 56.048 -0.430 0.000 1.385 119 H CB 2.664 32.246 29.762 -0.299 0.000 2.027 119 H HN 0.230 nan 8.280 nan 0.000 0.499 120 P HA 0.082 nan 4.420 nan 0.000 0.271 120 P C -0.354 176.972 177.300 0.043 0.000 1.216 120 P CA -0.174 62.856 63.100 -0.117 0.000 0.776 120 P CB 1.663 33.253 31.700 -0.183 0.000 0.881 121 V N 3.709 123.603 119.914 -0.032 0.000 2.904 121 V HA 0.204 4.324 4.120 0.000 0.000 0.305 121 V C 0.047 175.963 176.094 -0.297 0.000 1.067 121 V CA -0.346 61.663 62.300 -0.485 0.000 1.044 121 V CB 1.104 32.329 31.823 -0.997 0.000 1.050 121 V HN 0.701 nan 8.190 nan 0.000 0.475 122 C N 5.047 124.107 119.300 -0.400 0.000 2.443 122 C HA 0.506 4.966 4.460 0.000 0.000 0.369 122 C C 0.135 175.061 174.990 -0.106 0.000 1.241 122 C CA -0.831 57.997 59.018 -0.316 0.000 2.413 122 C CB 0.177 27.478 27.740 -0.732 0.000 2.451 122 C HN 0.729 nan 8.230 nan 0.000 0.595 123 L N 4.230 125.498 121.223 0.074 0.000 2.317 123 L HA 0.417 4.757 4.340 0.000 0.000 0.281 123 L C -1.861 175.235 176.870 0.377 0.000 1.024 123 L CA -1.407 53.556 54.840 0.205 0.000 0.810 123 L CB 1.553 43.706 42.059 0.156 0.000 1.240 123 L HN 0.473 nan 8.230 nan 0.000 0.427 124 P HA 0.063 nan 4.420 nan 0.000 0.269 124 P C -1.434 176.017 177.300 0.252 0.000 1.209 124 P CA -0.289 62.946 63.100 0.225 0.000 0.776 124 P CB 0.909 32.655 31.700 0.076 0.000 0.876 125 D N 0.447 120.881 120.400 0.058 0.000 2.549 125 D HA 0.245 4.885 4.640 0.000 0.000 0.270 125 D C 1.489 177.615 176.300 -0.289 0.000 1.181 125 D CA -0.850 53.220 54.000 0.117 0.000 1.070 125 D CB 0.646 41.494 40.800 0.079 0.000 1.154 125 D HN 0.200 nan 8.370 nan 0.000 0.602 126 R N -0.704 119.675 120.500 -0.202 0.000 2.096 126 R HA -0.207 4.133 4.340 0.000 0.000 0.240 126 R C 1.472 177.494 176.300 -0.463 0.000 1.139 126 R CA 1.645 57.431 56.100 -0.522 0.000 0.952 126 R CB -0.108 30.170 30.300 -0.037 0.000 0.854 126 R HN 0.474 nan 8.270 nan 0.000 0.436 127 E N -0.096 119.945 120.200 -0.265 0.000 2.072 127 E HA -0.037 4.313 4.350 0.000 0.000 0.191 127 E C 0.151 176.585 176.600 -0.276 0.000 0.985 127 E CA 0.986 57.253 56.400 -0.222 0.000 0.801 127 E CB -0.153 29.462 29.700 -0.141 0.000 0.750 127 E HN 0.193 nan 8.360 nan 0.000 0.452 128 T N 1.637 115.987 114.554 -0.340 0.000 2.793 128 T HA 0.124 4.474 4.350 0.000 0.000 0.289 128 T C 0.429 174.896 174.700 -0.389 0.000 0.956 128 T CA 0.219 62.061 62.100 -0.429 0.000 1.177 128 T CB 0.371 68.822 68.868 -0.695 0.000 0.897 128 T HN 0.071 nan 8.240 nan 0.000 0.533 129 L N 2.149 123.320 121.223 -0.086 0.000 2.099 129 L HA -0.141 4.199 4.340 0.000 0.000 0.484 129 L C 0.854 177.681 176.870 -0.072 0.000 0.718 129 L CA 0.898 55.749 54.840 0.019 0.000 3.119 129 L CB -1.267 40.751 42.059 -0.068 0.000 0.745 129 L HN 0.618 nan 8.230 nan 0.000 0.741 130 L N 2.045 123.132 121.223 -0.225 0.000 2.388 130 L HA 0.146 4.486 4.340 0.000 0.000 0.252 130 L C 0.324 176.977 176.870 -0.362 0.000 1.357 130 L CA 0.611 55.250 54.840 -0.336 0.000 1.214 130 L CB -0.417 41.413 42.059 -0.381 0.000 1.392 130 L HN 0.295 nan 8.230 nan 0.000 0.432 131 Q N 1.164 120.684 119.800 -0.467 0.000 2.372 131 Q HA 0.575 4.915 4.340 0.000 0.000 0.273 131 Q C -0.329 175.405 176.000 -0.444 0.000 1.078 131 Q CA -0.891 54.574 55.803 -0.563 0.000 0.806 131 Q CB 2.657 30.819 28.738 -0.959 0.000 1.332 131 Q HN 0.502 nan 8.270 nan 0.000 0.435 132 A N 0.745 123.390 122.820 -0.293 0.000 2.565 132 A HA 0.403 4.723 4.320 0.000 0.000 0.237 132 A C 1.216 178.735 177.584 -0.108 0.000 1.053 132 A CA 1.327 53.258 52.037 -0.176 0.000 0.755 132 A CB -0.629 18.286 19.000 -0.142 0.000 0.980 132 A HN 1.077 nan 8.150 nan 0.000 0.506 133 G N 0.743 109.529 108.800 -0.022 0.000 2.317 133 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 133 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 133 G C 0.131 175.151 174.900 0.199 0.000 1.042 133 G CA 0.273 45.419 45.100 0.076 0.000 0.623 133 G HN 0.807 nan 8.290 nan 0.000 0.509 134 Y N 2.470 122.733 120.300 -0.063 0.000 2.526 134 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 134 Y C 1.226 177.104 175.900 -0.035 0.000 1.156 134 Y CA -0.523 57.543 58.100 -0.057 0.000 1.419 134 Y CB 0.524 38.938 38.460 -0.078 0.000 1.250 134 Y HN 0.166 nan 8.280 nan 0.000 0.540 135 K N 2.002 122.445 120.400 0.072 0.000 2.143 135 K HA 0.601 4.921 4.320 0.000 0.000 0.272 135 K C 0.440 177.029 176.600 -0.018 0.000 1.001 135 K CA -0.437 55.866 56.287 0.027 0.000 0.915 135 K CB 1.238 33.735 32.500 -0.005 0.000 1.047 135 K HN 0.861 nan 8.250 nan 0.000 0.458 136 G N 1.156 109.887 108.800 -0.116 0.000 2.932 136 G HA2 0.552 4.512 3.960 0.000 0.000 0.283 136 G HA3 0.552 4.512 3.960 0.000 0.000 0.283 136 G C -1.337 173.211 174.900 -0.587 0.000 1.336 136 G CA -0.627 44.118 45.100 -0.592 0.000 1.056 136 G HN 0.535 nan 8.290 nan 0.000 0.522 137 R N -0.688 119.406 120.500 -0.678 0.000 2.575 137 R HA 0.596 4.936 4.340 0.000 0.000 0.293 137 R C -1.756 174.368 176.300 -0.295 0.000 0.983 137 R CA -0.430 55.493 56.100 -0.294 0.000 0.887 137 R CB 2.149 32.443 30.300 -0.009 0.000 1.184 137 R HN 0.353 nan 8.270 nan 0.000 0.445 138 V N 3.040 122.887 119.914 -0.112 0.000 2.555 138 V HA 0.567 4.687 4.120 0.000 0.000 0.302 138 V C -0.245 175.867 176.094 0.031 0.000 1.038 138 V CA -0.648 61.680 62.300 0.048 0.000 0.887 138 V CB 1.956 33.910 31.823 0.218 0.000 0.991 138 V HN 0.985 nan 8.190 nan 0.000 0.434 139 T N 0.381 114.953 114.554 0.029 0.000 2.900 139 T HA 0.955 5.305 4.350 0.000 0.000 0.295 139 T C -0.182 174.458 174.700 -0.100 0.000 1.044 139 T CA -0.406 61.647 62.100 -0.080 0.000 0.995 139 T CB 2.118 70.900 68.868 -0.144 0.000 1.072 139 T HN 1.413 nan 8.240 nan 0.000 0.473 140 G N -0.172 108.486 108.800 -0.237 0.000 2.368 140 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 140 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 140 G C -1.277 173.488 174.900 -0.225 0.000 1.467 140 G CA -0.867 44.123 45.100 -0.182 0.000 0.804 140 G HN 0.676 nan 8.290 nan 0.000 0.535 141 W N 1.217 122.555 121.300 0.064 0.000 2.926 141 W HA 0.376 5.036 4.660 0.000 0.000 0.419 141 W C 1.045 177.601 176.519 0.063 0.000 0.993 141 W CA -0.165 57.210 57.345 0.049 0.000 2.025 141 W CB 0.945 30.434 29.460 0.049 0.000 1.152 141 W HN 0.818 nan 8.180 nan 0.000 0.659 142 G N 1.358 110.305 108.800 0.245 0.000 2.570 142 G HA2 -0.004 3.956 3.960 0.000 0.000 0.276 142 G HA3 -0.004 3.956 3.960 0.000 0.000 0.276 142 G C 0.319 175.310 174.900 0.151 0.000 1.346 142 G CA -0.509 44.707 45.100 0.193 0.000 1.034 142 G HN -0.097 nan 8.290 nan 0.000 0.512 143 N N -0.219 118.564 118.700 0.137 0.000 2.458 143 N HA 0.014 4.754 4.740 0.000 0.000 0.258 143 N C 1.410 176.970 175.510 0.082 0.000 1.219 143 N CA -0.075 53.041 53.050 0.109 0.000 0.902 143 N CB 1.437 39.995 38.487 0.118 0.000 1.076 143 N HN 0.313 nan 8.380 nan 0.000 0.455 144 L N 0.684 121.943 121.223 0.061 0.000 2.395 144 L HA 0.055 4.395 4.340 0.000 0.000 0.218 144 L C 0.883 177.766 176.870 0.022 0.000 1.130 144 L CA 1.045 55.910 54.840 0.041 0.000 0.826 144 L CB -0.043 42.036 42.059 0.033 0.000 0.941 144 L HN 0.385 nan 8.230 nan 0.000 0.451 145 K N -1.089 119.317 120.400 0.009 0.000 2.522 145 K HA 0.128 4.448 4.320 0.000 0.000 0.275 145 K C 0.190 176.752 176.600 -0.063 0.000 1.006 145 K CA -0.591 55.678 56.287 -0.030 0.000 0.890 145 K CB 2.199 34.669 32.500 -0.049 0.000 1.475 145 K HN -0.260 nan 8.250 nan 0.000 0.441 146 E N 0.957 121.072 120.200 -0.142 0.000 2.331 146 E HA -0.178 4.172 4.350 0.000 0.000 0.199 146 E C -0.020 176.233 176.600 -0.578 0.000 1.008 146 E CA 1.633 57.861 56.400 -0.287 0.000 0.843 146 E CB -0.122 29.360 29.700 -0.364 0.000 0.761 146 E HN 0.833 nan 8.360 nan 0.000 0.507 147 T N -1.798 112.528 114.554 -0.380 0.000 1.267 147 T HA -0.352 3.999 4.350 0.000 0.000 0.760 147 T C 0.719 175.100 174.700 -0.531 0.000 0.998 147 T CA 1.661 63.578 62.100 -0.306 0.000 3.981 147 T CB -1.908 66.943 68.868 -0.029 0.000 2.261 147 T HN 0.819 nan 8.240 nan 0.000 0.400 148 W N -0.358 120.956 121.300 0.022 0.000 5.936 148 W HA -0.343 4.317 4.660 0.000 0.000 0.359 148 W C 0.636 177.165 176.519 0.016 0.000 1.253 148 W CA 0.683 58.040 57.345 0.019 0.000 0.980 148 W CB -2.815 26.657 29.460 0.020 0.000 2.332 148 W HN 0.945 nan 8.180 nan 0.000 1.641 149 K N 0.854 121.261 120.400 0.012 0.000 2.540 149 K HA -0.164 4.156 4.320 0.000 0.000 0.198 149 K C 2.056 178.673 176.600 0.027 0.000 1.046 149 K CA 2.027 58.325 56.287 0.019 0.000 0.930 149 K CB -0.934 31.579 32.500 0.022 0.000 0.761 149 K HN 0.683 nan 8.250 nan 0.000 0.505 150 G N 0.757 109.573 108.800 0.027 0.000 5.306 150 G HA2 -0.367 3.593 3.960 0.000 0.000 0.318 150 G HA3 -0.367 3.593 3.960 0.000 0.000 0.318 150 G C -0.180 174.754 174.900 0.056 0.000 1.413 150 G CA 0.446 45.569 45.100 0.038 0.000 0.981 150 G HN 0.413 nan 8.290 nan 0.000 0.788 151 Q N 1.992 121.829 119.800 0.062 0.000 2.309 151 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 151 Q C -2.420 173.627 176.000 0.079 0.000 1.008 151 Q CA -1.805 54.047 55.803 0.082 0.000 0.853 151 Q CB 2.817 31.607 28.738 0.087 0.000 1.314 151 Q HN 0.469 nan 8.270 nan 0.000 0.448 152 P HA 0.005 nan 4.420 nan 0.000 0.276 152 P C 0.056 177.414 177.300 0.098 0.000 1.244 152 P CA -0.157 62.995 63.100 0.087 0.000 0.801 152 P CB 1.268 33.022 31.700 0.090 0.000 1.006 153 S N 0.370 116.108 115.700 0.063 0.000 2.478 153 S HA 0.120 4.590 4.470 0.000 0.000 0.222 153 S C 0.766 175.396 174.600 0.049 0.000 1.008 153 S CA 0.233 58.464 58.200 0.052 0.000 0.928 153 S CB -0.134 63.085 63.200 0.030 0.000 0.781 153 S HN 0.304 nan 8.310 nan 0.000 0.518 154 V N 1.426 121.354 119.914 0.024 0.000 3.040 154 V HA 0.472 4.592 4.120 0.000 0.000 0.312 154 V C -0.582 175.455 176.094 -0.095 0.000 1.115 154 V CA -1.251 60.991 62.300 -0.097 0.000 0.998 154 V CB 1.988 33.650 31.823 -0.268 0.000 1.042 154 V HN 0.475 nan 8.190 nan 0.000 0.433 155 L N 3.900 124.968 121.223 -0.258 0.000 2.615 155 L HA 0.107 4.447 4.340 0.000 0.000 0.284 155 L C 0.115 176.768 176.870 -0.362 0.000 1.237 155 L CA 1.067 55.512 54.840 -0.658 0.000 0.905 155 L CB 0.170 41.783 42.059 -0.743 0.000 1.149 155 L HN 0.625 nan 8.230 nan 0.000 0.499 156 Q N 3.957 123.562 119.800 -0.324 0.000 2.226 156 Q HA 0.586 4.926 4.340 0.000 0.000 0.256 156 Q C -1.014 174.897 176.000 -0.148 0.000 0.962 156 Q CA -0.528 55.180 55.803 -0.159 0.000 0.887 156 Q CB 2.262 30.953 28.738 -0.078 0.000 1.282 156 Q HN 0.587 nan 8.270 nan 0.000 0.449 157 V N 1.305 121.171 119.914 -0.079 0.000 2.841 157 V HA 0.730 4.850 4.120 0.000 0.000 0.310 157 V C -1.501 174.590 176.094 -0.004 0.000 1.090 157 V CA -0.674 61.593 62.300 -0.055 0.000 0.930 157 V CB 2.273 34.056 31.823 -0.066 0.000 1.014 157 V HN 0.528 nan 8.190 nan 0.000 0.425 158 V N 6.142 126.067 119.914 0.018 0.000 2.888 158 V HA 0.655 4.775 4.120 0.000 0.000 0.309 158 V C -1.146 174.982 176.094 0.055 0.000 1.114 158 V CA -0.703 61.632 62.300 0.060 0.000 0.940 158 V CB 2.644 34.524 31.823 0.095 0.000 1.021 158 V HN 0.974 nan 8.190 nan 0.000 0.426 159 N N 6.243 124.997 118.700 0.089 0.000 2.422 159 N HA 0.625 5.365 4.740 0.000 0.000 0.266 159 N C -1.155 174.412 175.510 0.095 0.000 1.007 159 N CA -0.100 52.989 53.050 0.065 0.000 0.941 159 N CB 1.609 40.151 38.487 0.092 0.000 1.115 159 N HN 0.573 nan 8.380 nan 0.000 0.492 160 L N 3.406 124.628 121.223 -0.003 0.000 2.410 160 L HA 0.528 4.868 4.340 0.000 0.000 0.270 160 L C -2.338 174.493 176.870 -0.065 0.000 0.983 160 L CA -1.929 52.862 54.840 -0.081 0.000 0.822 160 L CB 2.989 45.096 42.059 0.080 0.000 1.285 160 L HN 0.229 nan 8.230 nan 0.000 0.409 161 P HA 0.233 nan 4.420 nan 0.000 0.279 161 P C -0.389 176.888 177.300 -0.039 0.000 1.239 161 P CA -0.248 62.788 63.100 -0.108 0.000 0.789 161 P CB 1.209 32.791 31.700 -0.197 0.000 0.933 162 I N 2.145 122.726 120.570 0.017 0.000 2.692 162 I HA 0.078 4.248 4.170 0.000 0.000 0.284 162 I C 0.618 176.663 176.117 -0.119 0.000 1.159 162 I CA -0.197 61.069 61.300 -0.057 0.000 1.423 162 I CB 0.535 38.454 38.000 -0.135 0.000 1.380 162 I HN 0.062 nan 8.210 nan 0.000 0.580 163 V N 5.438 125.248 119.914 -0.174 0.000 2.547 163 V HA 0.174 4.294 4.120 0.000 0.000 0.299 163 V C 0.129 176.099 176.094 -0.208 0.000 1.040 163 V CA -0.907 61.240 62.300 -0.256 0.000 0.913 163 V CB 1.692 33.204 31.823 -0.518 0.000 0.992 163 V HN 0.732 nan 8.190 nan 0.000 0.449 164 E N 5.048 125.143 120.200 -0.175 0.000 2.413 164 E HA 0.046 4.396 4.350 0.000 0.000 0.263 164 E C 0.780 177.322 176.600 -0.097 0.000 1.015 164 E CA -0.216 56.111 56.400 -0.121 0.000 0.916 164 E CB 0.668 30.312 29.700 -0.093 0.000 0.947 164 E HN 0.522 nan 8.360 nan 0.000 0.440 165 R N 1.855 122.328 120.500 -0.045 0.000 2.119 165 R HA -0.152 4.188 4.340 0.000 0.000 0.246 165 R C -0.573 175.741 176.300 0.023 0.000 1.146 165 R CA 2.005 58.111 56.100 0.009 0.000 0.962 165 R CB -1.323 29.000 30.300 0.037 0.000 0.863 165 R HN 0.547 nan 8.270 nan 0.000 0.442 166 P HA -0.056 nan 4.420 nan 0.000 0.219 166 P C 1.507 178.821 177.300 0.023 0.000 1.150 166 P CA 1.091 64.204 63.100 0.022 0.000 0.814 166 P CB -0.029 31.678 31.700 0.011 0.000 0.787 167 V N 0.044 119.944 119.914 -0.023 0.000 2.515 167 V HA -0.197 3.923 4.120 0.000 0.000 0.250 167 V C 2.862 178.941 176.094 -0.025 0.000 1.058 167 V CA 1.695 63.970 62.300 -0.041 0.000 1.064 167 V CB -1.463 30.275 31.823 -0.143 0.000 0.675 167 V HN 0.169 nan 8.190 nan 0.000 0.461 168 c N -0.290 118.283 118.600 -0.045 0.000 2.453 168 c HA -0.127 4.443 4.570 0.000 0.000 0.277 168 c C 2.773 177.047 174.090 0.307 0.000 1.262 168 c CA 1.222 57.602 56.329 0.085 0.000 1.718 168 c CB -0.795 41.748 42.510 0.054 0.000 2.031 168 c HN 0.591 nan 8.230 nan 0.000 0.480 169 K N 0.844 121.369 120.400 0.209 0.000 2.057 169 K HA -0.178 4.142 4.320 0.000 0.000 0.207 169 K C 1.207 177.905 176.600 0.163 0.000 1.049 169 K CA 1.859 58.258 56.287 0.187 0.000 0.931 169 K CB -0.199 32.374 32.500 0.121 0.000 0.714 169 K HN 0.405 nan 8.250 nan 0.000 0.440 170 D N -0.111 120.373 120.400 0.141 0.000 2.347 170 D HA -0.073 4.567 4.640 0.000 0.000 0.215 170 D C 1.704 178.101 176.300 0.162 0.000 0.976 170 D CA 0.948 55.024 54.000 0.126 0.000 0.884 170 D CB 0.207 41.065 40.800 0.097 0.000 0.915 170 D HN 0.317 nan 8.370 nan 0.000 0.526 171 S N -1.274 114.567 115.700 0.236 0.000 2.527 171 S HA 0.011 4.481 4.470 0.000 0.000 0.222 171 S C 1.009 175.752 174.600 0.239 0.000 0.985 171 S CA 0.155 58.520 58.200 0.275 0.000 0.921 171 S CB 0.281 63.752 63.200 0.452 0.000 0.772 171 S HN 0.112 nan 8.310 nan 0.000 0.529 172 T N -0.162 114.527 114.554 0.224 0.000 2.864 172 T HA 0.495 4.845 4.350 0.000 0.000 0.299 172 T C -0.035 174.731 174.700 0.110 0.000 1.166 172 T CA -0.879 61.328 62.100 0.179 0.000 1.007 172 T CB 1.619 70.625 68.868 0.229 0.000 1.219 172 T HN 0.133 nan 8.240 nan 0.000 0.506 173 R N 1.219 121.759 120.500 0.067 0.000 2.280 173 R HA 0.351 4.691 4.340 0.000 0.000 0.195 173 R C 0.493 176.785 176.300 -0.014 0.000 0.935 173 R CA 0.070 56.186 56.100 0.026 0.000 1.033 173 R CB 0.025 30.333 30.300 0.013 0.000 0.964 173 R HN 0.535 nan 8.270 nan 0.000 0.489 174 I N 1.950 122.499 120.570 -0.034 0.000 2.588 174 I HA 0.014 4.184 4.170 0.000 0.000 0.283 174 I C 0.841 176.900 176.117 -0.096 0.000 1.119 174 I CA -0.202 61.016 61.300 -0.137 0.000 1.419 174 I CB 0.468 38.281 38.000 -0.312 0.000 1.394 174 I HN -0.021 nan 8.210 nan 0.000 0.562 175 R N 6.063 126.491 120.500 -0.121 0.000 2.449 175 R HA 0.239 4.579 4.340 0.000 0.000 0.296 175 R C -0.819 175.458 176.300 -0.039 0.000 1.047 175 R CA -0.396 55.665 56.100 -0.065 0.000 1.018 175 R CB 0.416 30.670 30.300 -0.076 0.000 0.962 175 R HN 0.431 nan 8.270 nan 0.000 0.428 176 I N 4.496 125.089 120.570 0.039 0.000 2.359 176 I HA 0.161 4.331 4.170 0.000 0.000 0.294 176 I C 0.901 177.083 176.117 0.108 0.000 0.987 176 I CA -0.283 61.088 61.300 0.117 0.000 1.225 176 I CB 1.148 39.267 38.000 0.199 0.000 1.366 176 I HN 0.710 nan 8.210 nan 0.000 0.466 177 T N 0.510 115.140 114.554 0.127 0.000 2.937 177 T HA 0.350 4.700 4.350 0.000 0.000 0.283 177 T C 0.666 175.444 174.700 0.130 0.000 1.012 177 T CA -0.657 61.499 62.100 0.094 0.000 0.997 177 T CB 1.854 70.755 68.868 0.056 0.000 1.136 177 T HN 0.475 nan 8.240 nan 0.000 0.551 178 D N 0.499 120.949 120.400 0.084 0.000 2.348 178 D HA -0.047 4.593 4.640 0.000 0.000 0.216 178 D C 0.955 177.303 176.300 0.079 0.000 0.970 178 D CA 0.574 54.620 54.000 0.076 0.000 0.889 178 D CB -0.035 40.773 40.800 0.014 0.000 0.912 178 D HN 0.455 nan 8.370 nan 0.000 0.524 179 N N 0.319 119.079 118.700 0.099 0.000 2.449 179 N HA 0.040 4.780 4.740 0.000 0.000 0.191 179 N C 0.357 176.034 175.510 0.279 0.000 1.161 179 N CA 0.334 53.465 53.050 0.135 0.000 0.863 179 N CB 0.364 38.888 38.487 0.062 0.000 0.980 179 N HN 0.363 nan 8.380 nan 0.000 0.458 180 M N -0.280 119.517 119.600 0.328 0.000 2.593 180 M HA 0.536 5.016 4.480 0.000 0.000 0.290 180 M C -1.180 175.374 176.300 0.422 0.000 1.244 180 M CA -1.161 54.349 55.300 0.351 0.000 0.857 180 M CB 2.549 35.373 32.600 0.373 0.000 1.738 180 M HN -0.092 nan 8.290 nan 0.000 0.461 181 F N -0.094 119.958 119.950 0.169 0.000 2.645 181 F HA 0.897 5.424 4.527 0.000 0.000 0.310 181 F C -1.087 174.611 175.800 -0.169 0.000 1.102 181 F CA -1.314 56.684 58.000 -0.003 0.000 0.952 181 F CB 0.979 39.897 39.000 -0.136 0.000 1.326 181 F HN 0.963 nan 8.300 nan 0.000 0.456 182 c N 1.969 120.442 118.600 -0.212 0.000 2.562 182 c HA 1.028 5.598 4.570 0.000 0.000 0.332 182 c C -0.494 173.464 174.090 -0.220 0.000 1.201 182 c CA 0.009 55.972 56.329 -0.609 0.000 1.803 182 c CB 0.700 42.423 42.510 -1.310 0.000 2.328 182 c HN 1.565 nan 8.230 nan 0.000 0.500 183 A N 1.655 124.411 122.820 -0.108 0.000 2.520 183 A HA 0.735 5.055 4.320 0.000 0.000 0.298 183 A C -1.387 176.280 177.584 0.139 0.000 1.051 183 A CA -0.504 51.539 52.037 0.010 0.000 0.690 183 A CB 0.601 19.605 19.000 0.007 0.000 1.281 183 A HN 0.911 nan 8.150 nan 0.000 0.402 184 Y N 1.016 121.439 120.300 0.205 0.000 2.357 184 Y HA 0.224 4.774 4.550 -0.000 0.000 0.340 184 Y C 1.525 177.573 175.900 0.247 0.000 1.260 184 Y CA 0.434 58.642 58.100 0.179 0.000 1.425 184 Y CB 0.929 39.451 38.460 0.104 0.000 1.326 184 Y HN 0.729 nan 8.280 nan 0.000 0.580 185 K N 0.916 121.545 120.400 0.383 0.000 2.393 185 K HA 0.049 4.369 4.320 0.000 0.000 0.193 185 K C -0.103 176.616 176.600 0.198 0.000 1.026 185 K CA 0.019 56.496 56.287 0.317 0.000 1.064 185 K CB 0.078 32.722 32.500 0.240 0.000 0.833 185 K HN 0.563 nan 8.250 nan 0.000 0.521 186 K N 1.620 121.854 120.400 -0.278 0.000 3.123 186 K HA -0.270 4.050 4.320 0.000 0.000 0.482 186 K C 0.002 176.305 176.600 -0.495 0.000 2.315 186 K CA 1.212 57.190 56.287 -0.515 0.000 1.724 186 K CB -0.076 31.833 32.500 -0.984 0.000 0.909 186 K HN 0.376 nan 8.250 nan 0.000 0.358 187 R N -0.042 120.286 120.500 -0.286 0.000 3.003 187 R HA 0.832 5.172 4.340 0.000 0.000 0.251 187 R C -0.183 176.206 176.300 0.148 0.000 1.265 187 R CA -0.740 55.367 56.100 0.012 0.000 1.026 187 R CB 1.642 31.954 30.300 0.020 0.000 1.307 187 R HN 0.857 nan 8.270 nan 0.000 0.475 188 G N -0.028 108.878 108.800 0.177 0.000 2.317 188 G HA2 0.317 4.277 3.960 0.000 0.000 0.445 188 G HA3 0.317 4.277 3.960 0.000 0.000 0.445 188 G C -2.117 172.885 174.900 0.171 0.000 1.486 188 G CA -0.186 45.016 45.100 0.170 0.000 0.991 188 G HN 0.753 nan 8.290 nan 0.000 0.660 189 D N -1.120 119.364 120.400 0.141 0.000 2.798 189 D HA 0.684 5.324 4.640 0.000 0.000 0.265 189 D C 0.261 176.640 176.300 0.132 0.000 1.223 189 D CA 0.673 54.757 54.000 0.140 0.000 0.743 189 D CB 1.371 42.225 40.800 0.090 0.000 1.276 189 D HN 1.259 nan 8.370 nan 0.000 0.421 190 A N 0.206 123.112 122.820 0.144 0.000 2.259 190 A HA 0.774 5.095 4.320 0.000 0.000 0.278 190 A C 0.151 177.793 177.584 0.097 0.000 1.107 190 A CA 0.001 52.115 52.037 0.129 0.000 0.828 190 A CB 0.721 19.799 19.000 0.131 0.000 1.111 190 A HN 0.744 nan 8.150 nan 0.000 0.498 191 c N -1.543 117.123 118.600 0.112 0.000 3.276 191 c HA 0.494 5.064 4.570 0.000 0.000 0.370 191 c C -0.287 173.897 174.090 0.157 0.000 1.624 191 c CA -0.498 55.908 56.329 0.128 0.000 1.179 191 c CB 0.519 43.099 42.510 0.116 0.000 1.909 191 c HN 1.034 nan 8.230 nan 0.000 0.434 192 E N 0.162 120.476 120.200 0.189 0.000 2.558 192 E HA 0.353 4.703 4.350 0.000 0.000 0.255 192 E C 1.023 177.730 176.600 0.179 0.000 0.968 192 E CA 1.525 58.044 56.400 0.198 0.000 0.939 192 E CB 0.054 29.896 29.700 0.237 0.000 0.921 192 E HN 1.486 nan 8.360 nan 0.000 0.477 193 G N 4.547 113.455 108.800 0.180 0.000 2.213 193 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 193 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 193 G C 0.614 175.634 174.900 0.200 0.000 0.991 193 G CA 0.276 45.483 45.100 0.177 0.000 0.629 193 G HN 0.679 nan 8.290 nan 0.000 0.517 194 D N 0.898 121.412 120.400 0.189 0.000 2.333 194 D HA 0.177 4.817 4.640 0.000 0.000 0.208 194 D C 1.422 177.834 176.300 0.186 0.000 0.984 194 D CA 0.694 54.805 54.000 0.185 0.000 0.873 194 D CB 0.100 40.995 40.800 0.158 0.000 0.935 194 D HN 0.362 nan 8.370 nan 0.000 0.521 195 S N -0.562 115.252 115.700 0.190 0.000 2.561 195 S HA 0.251 4.721 4.470 0.000 0.000 0.294 195 S C 1.584 176.262 174.600 0.130 0.000 1.294 195 S CA 0.919 59.228 58.200 0.183 0.000 1.055 195 S CB 0.896 64.232 63.200 0.227 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.991 110.868 108.800 0.128 0.000 2.284 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.247 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.247 196 G C 0.473 175.487 174.900 0.191 0.000 1.012 196 G CA 0.054 45.234 45.100 0.133 0.000 0.618 196 G HN 1.183 nan 8.290 nan 0.000 0.521 197 G N 1.449 110.374 108.800 0.207 0.000 2.614 197 G HA2 0.491 4.451 3.960 0.000 0.000 0.239 197 G HA3 0.491 4.451 3.960 0.000 0.000 0.239 197 G C -1.816 173.239 174.900 0.258 0.000 1.240 197 G CA 0.158 45.391 45.100 0.221 0.000 0.842 197 G HN 0.443 nan 8.290 nan 0.000 0.584 198 P HA 0.284 nan 4.420 nan 0.000 0.292 198 P C -1.330 176.141 177.300 0.285 0.000 1.283 198 P CA -0.613 62.647 63.100 0.266 0.000 0.835 198 P CB 1.514 33.346 31.700 0.219 0.000 1.017 199 F N 5.165 125.209 119.950 0.156 0.000 2.332 199 F HA 0.351 4.878 4.527 -0.000 0.000 0.368 199 F C -0.387 175.478 175.800 0.108 0.000 1.110 199 F CA -0.631 57.414 58.000 0.076 0.000 1.087 199 F CB 0.529 39.478 39.000 -0.084 0.000 1.235 199 F HN 0.139 nan 8.300 nan 0.000 0.470 200 V N 4.365 124.240 119.914 -0.065 0.000 2.850 200 V HA 0.691 4.811 4.120 0.000 0.000 0.315 200 V C -0.558 175.582 176.094 0.076 0.000 1.064 200 V CA -0.909 61.446 62.300 0.092 0.000 0.979 200 V CB 1.998 33.936 31.823 0.191 0.000 1.039 200 V HN 0.792 nan 8.190 nan 0.000 0.452 201 M N 2.792 122.496 119.600 0.172 0.000 2.386 201 M HA 0.496 4.976 4.480 0.000 0.000 0.293 201 M C -0.820 175.395 176.300 -0.142 0.000 1.120 201 M CA -0.506 54.806 55.300 0.020 0.000 0.909 201 M CB 2.613 35.220 32.600 0.012 0.000 1.661 201 M HN 0.802 nan 8.290 nan 0.000 0.452 202 K N 1.561 121.607 120.400 -0.591 0.000 2.262 202 K HA 0.336 4.656 4.320 0.000 0.000 0.282 202 K C 0.310 176.654 176.600 -0.427 0.000 1.066 202 K CA -0.093 55.637 56.287 -0.928 0.000 0.901 202 K CB 1.400 32.938 32.500 -1.604 0.000 1.089 202 K HN 0.759 nan 8.250 nan 0.000 0.476 203 S N 3.786 119.355 115.700 -0.219 0.000 2.154 203 S HA -0.171 4.300 4.470 0.000 0.000 0.154 203 S C 0.869 175.374 174.600 -0.158 0.000 1.392 203 S CA 1.245 59.368 58.200 -0.129 0.000 2.418 203 S CB -0.398 62.810 63.200 0.015 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 0.664 119.360 118.700 -0.006 0.000 2.231 204 N HA -0.388 4.352 4.740 0.000 0.000 0.232 204 N C -0.068 175.443 175.510 0.001 0.000 1.357 204 N CA 1.257 54.316 53.050 0.016 0.000 0.795 204 N CB -1.438 37.084 38.487 0.059 0.000 1.266 204 N HN 0.623 nan 8.380 nan 0.000 0.616 205 N N -1.346 117.329 118.700 -0.041 0.000 2.815 205 N HA -0.180 4.560 4.740 0.000 0.000 0.247 205 N C -0.781 174.667 175.510 -0.102 0.000 1.030 205 N CA 1.521 54.519 53.050 -0.088 0.000 0.881 205 N CB -0.845 37.614 38.487 -0.046 0.000 1.134 205 N HN 0.598 nan 8.380 nan 0.000 0.582 206 R N -0.839 119.631 120.500 -0.051 0.000 2.500 206 R HA 0.337 4.677 4.340 0.000 0.000 0.277 206 R C -0.281 175.913 176.300 -0.177 0.000 1.026 206 R CA -0.452 55.602 56.100 -0.077 0.000 1.058 206 R CB 0.553 30.761 30.300 -0.154 0.000 1.078 206 R HN 0.093 nan 8.270 nan 0.000 0.509 207 W N 1.555 122.737 121.300 -0.198 0.000 2.315 207 W HA 0.262 4.922 4.660 0.000 0.000 0.316 207 W C -0.474 175.748 176.519 -0.495 0.000 1.211 207 W CA 0.063 57.263 57.345 -0.241 0.000 1.201 207 W CB 0.516 29.793 29.460 -0.304 0.000 1.184 207 W HN 0.393 nan 8.180 nan 0.000 0.544 208 Y N 1.098 121.381 120.300 -0.029 0.000 2.425 208 Y HA 0.214 4.764 4.550 0.000 0.000 0.344 208 Y C 0.120 176.000 175.900 -0.032 0.000 0.969 208 Y CA -1.439 56.624 58.100 -0.062 0.000 1.052 208 Y CB 1.836 40.274 38.460 -0.036 0.000 1.215 208 Y HN 0.302 nan 8.280 nan 0.000 0.451 209 Q N 3.709 123.564 119.800 0.092 0.000 2.389 209 Q HA 0.186 4.526 4.340 0.000 0.000 0.244 209 Q C 0.114 176.252 176.000 0.230 0.000 1.056 209 Q CA -0.330 55.551 55.803 0.129 0.000 0.908 209 Q CB 0.558 29.340 28.738 0.073 0.000 1.273 209 Q HN 0.761 nan 8.270 nan 0.000 0.471 210 M N 1.669 121.440 119.600 0.284 0.000 2.476 210 M HA 0.241 4.722 4.480 0.000 0.000 0.262 210 M C 0.778 177.274 176.300 0.327 0.000 1.111 210 M CA 0.514 55.947 55.300 0.221 0.000 1.127 210 M CB -0.061 32.605 32.600 0.111 0.000 1.376 210 M HN 0.526 nan 8.290 nan 0.000 0.465 211 G N 0.209 109.291 108.800 0.471 0.000 2.695 211 G HA2 0.713 4.673 3.960 0.000 0.000 0.290 211 G HA3 0.713 4.673 3.960 0.000 0.000 0.290 211 G C -1.521 173.613 174.900 0.390 0.000 1.410 211 G CA -0.648 44.724 45.100 0.453 0.000 0.844 211 G HN 0.126 nan 8.290 nan 0.000 0.478 212 I N 0.718 121.491 120.570 0.338 0.000 2.436 212 I HA 0.261 4.431 4.170 0.000 0.000 0.289 212 I C 0.056 176.360 176.117 0.312 0.000 1.010 212 I CA -1.070 60.418 61.300 0.313 0.000 1.098 212 I CB 2.282 40.427 38.000 0.241 0.000 1.266 212 I HN 0.128 nan 8.210 nan 0.000 0.434 213 V N 5.263 125.370 119.914 0.321 0.000 2.475 213 V HA -0.069 4.051 4.120 0.000 0.000 0.292 213 V C 0.963 177.107 176.094 0.082 0.000 1.003 213 V CA 0.872 63.235 62.300 0.105 0.000 1.120 213 V CB 0.768 32.684 31.823 0.155 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.603 121.271 115.700 -0.053 0.000 2.877 214 S HA 0.309 4.779 4.470 0.000 0.000 0.230 214 S C 0.088 174.846 174.600 0.263 0.000 0.999 214 S CA 0.064 58.381 58.200 0.196 0.000 0.866 214 S CB 0.474 63.812 63.200 0.230 0.000 0.819 214 S HN 0.873 nan 8.310 nan 0.000 0.607 215 W N -0.234 121.026 121.300 -0.066 0.000 2.923 215 W HA 0.636 5.296 4.660 0.000 0.000 0.373 215 W C -0.465 176.062 176.519 0.014 0.000 1.205 215 W CA -0.500 56.807 57.345 -0.063 0.000 1.180 215 W CB 0.336 29.734 29.460 -0.102 0.000 1.477 215 W HN 0.520 nan 8.180 nan 0.000 0.581 216 G N 0.167 109.187 108.800 0.366 0.000 2.430 216 G HA2 0.477 4.438 3.960 0.000 0.000 0.300 216 G HA3 0.477 4.438 3.960 0.000 0.000 0.300 216 G C -2.070 173.047 174.900 0.362 0.000 1.330 216 G CA -0.824 44.420 45.100 0.241 0.000 0.813 216 G HN 0.529 nan 8.290 nan 0.000 0.487 220 c N 0.616 119.247 118.600 0.052 0.000 3.181 220 c HA 0.761 5.331 4.570 0.000 0.000 0.216 220 c C 0.145 174.239 174.090 0.007 0.000 1.834 220 c CA -0.521 55.832 56.329 0.041 0.000 1.208 220 c CB -1.209 41.330 42.510 0.048 0.000 2.103 220 c HN 0.652 nan 8.230 nan 0.000 0.579 221 R N 0.106 120.580 120.500 -0.044 0.000 3.062 221 R HA 0.179 4.520 4.340 0.000 0.000 0.279 221 R C -2.097 174.150 176.300 -0.089 0.000 1.003 221 R CA -0.762 55.307 56.100 -0.052 0.000 0.872 221 R CB 0.570 30.850 30.300 -0.034 0.000 1.280 221 R HN 0.179 nan 8.270 nan 0.000 0.516 222 D N 0.626 120.986 120.400 -0.066 0.000 2.390 222 D HA 0.248 4.888 4.640 0.000 0.000 0.249 222 D C 1.267 177.505 176.300 -0.103 0.000 1.144 222 D CA 1.772 55.728 54.000 -0.074 0.000 0.880 222 D CB 1.336 42.120 40.800 -0.028 0.000 1.182 222 D HN 0.785 nan 8.370 nan 0.000 0.451 223 G N 1.858 110.553 108.800 -0.175 0.000 2.176 223 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 223 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 223 G C 0.384 175.102 174.900 -0.305 0.000 0.979 223 G CA 0.095 45.106 45.100 -0.147 0.000 0.641 223 G HN 0.410 nan 8.290 nan 0.000 0.530 224 K N -0.391 119.725 120.400 -0.474 0.000 2.208 224 K HA 0.757 5.077 4.320 0.000 0.000 0.247 224 K C -0.977 175.147 176.600 -0.794 0.000 0.953 224 K CA -0.616 55.441 56.287 -0.383 0.000 0.837 224 K CB 1.630 34.062 32.500 -0.114 0.000 1.131 224 K HN 0.214 nan 8.250 nan 0.000 0.431 225 Y N -1.411 118.882 120.300 -0.011 0.000 2.492 225 Y HA 0.366 4.916 4.550 0.000 0.000 0.346 225 Y C 0.763 176.485 175.900 -0.296 0.000 0.997 225 Y CA -1.130 56.873 58.100 -0.161 0.000 1.025 225 Y CB 1.907 40.195 38.460 -0.287 0.000 1.263 225 Y HN 0.702 nan 8.280 nan 0.000 0.454 226 G N 1.623 110.349 108.800 -0.124 0.000 2.442 226 G HA2 0.379 4.339 3.960 0.000 0.000 0.249 226 G HA3 0.379 4.339 3.960 0.000 0.000 0.249 226 G C -1.270 173.203 174.900 -0.712 0.000 1.263 226 G CA -0.065 44.847 45.100 -0.314 0.000 0.846 226 G HN 0.360 nan 8.290 nan 0.000 0.555 227 F N 0.517 119.897 119.950 -0.949 0.000 2.443 227 F HA 0.551 5.078 4.527 0.000 0.000 0.335 227 F C -0.309 174.815 175.800 -1.128 0.000 1.104 227 F CA -0.305 57.058 58.000 -1.062 0.000 1.013 227 F CB 1.939 39.866 39.000 -1.789 0.000 1.136 227 F HN 0.343 nan 8.300 nan 0.000 0.470 228 Y N -0.182 119.736 120.300 -0.637 0.000 2.536 228 Y HA 0.424 4.974 4.550 0.000 0.000 0.347 228 Y C 0.108 175.792 175.900 -0.359 0.000 1.000 228 Y CA -1.437 56.300 58.100 -0.605 0.000 1.051 228 Y CB 1.577 39.337 38.460 -1.167 0.000 1.259 228 Y HN 0.365 nan 8.280 nan 0.000 0.468 229 T N 2.411 117.007 114.554 0.069 0.000 2.779 229 T HA -0.007 4.343 4.350 0.000 0.000 0.296 229 T C -0.270 174.608 174.700 0.298 0.000 0.938 229 T CA -0.211 62.005 62.100 0.193 0.000 1.119 229 T CB -0.275 68.713 68.868 0.201 0.000 0.891 229 T HN 0.446 nan 8.240 nan 0.000 0.526 230 H N 4.679 123.919 119.070 0.283 0.000 3.160 230 H HA 0.115 4.671 4.556 0.000 0.000 0.257 230 H C 1.052 176.554 175.328 0.290 0.000 1.140 230 H CA -0.465 55.819 56.048 0.393 0.000 1.492 230 H CB 0.012 29.975 29.762 0.336 0.000 1.529 230 H HN 0.390 nan 8.280 nan 0.000 0.490 231 V N 6.205 126.402 119.914 0.472 0.000 2.255 231 V HA -0.299 3.821 4.120 0.000 0.000 0.247 231 V C 2.231 178.555 176.094 0.384 0.000 1.051 231 V CA 1.980 64.509 62.300 0.382 0.000 1.018 231 V CB -0.908 31.108 31.823 0.321 0.000 0.641 231 V HN 0.627 nan 8.190 nan 0.000 0.445 232 F N 1.150 121.316 119.950 0.360 0.000 2.126 232 F HA -0.171 4.356 4.527 0.000 0.000 0.299 232 F C 2.590 178.495 175.800 0.175 0.000 1.096 232 F CA 1.626 59.778 58.000 0.253 0.000 1.255 232 F CB -0.282 38.858 39.000 0.234 0.000 0.997 232 F HN -0.038 nan 8.300 nan 0.000 0.479 233 R N -0.223 120.307 120.500 0.050 0.000 2.152 233 R HA -0.074 4.266 4.340 0.000 0.000 0.232 233 R C 1.520 177.767 176.300 -0.088 0.000 1.117 233 R CA 0.785 56.782 56.100 -0.172 0.000 0.981 233 R CB -0.567 29.573 30.300 -0.266 0.000 0.870 233 R HN 0.304 nan 8.270 nan 0.000 0.451 234 L N 0.226 121.475 121.223 0.043 0.000 2.728 234 L HA 0.145 4.485 4.340 0.000 0.000 0.238 234 L C 1.837 178.816 176.870 0.182 0.000 1.143 234 L CA 0.333 55.266 54.840 0.155 0.000 0.937 234 L CB -0.316 41.881 42.059 0.230 0.000 1.225 234 L HN 0.053 nan 8.230 nan 0.000 0.507 235 K N 0.830 121.228 120.400 -0.003 0.000 2.280 235 K HA -0.202 4.118 4.320 0.000 0.000 0.202 235 K C 2.004 178.582 176.600 -0.036 0.000 1.047 235 K CA 1.165 57.437 56.287 -0.026 0.000 0.942 235 K CB 0.313 32.722 32.500 -0.152 0.000 0.739 235 K HN 0.136 nan 8.250 nan 0.000 0.457 236 K N -0.470 119.906 120.400 -0.040 0.000 2.057 236 K HA -0.182 4.138 4.320 0.000 0.000 0.206 236 K C 1.841 178.463 176.600 0.037 0.000 1.050 236 K CA 1.444 57.718 56.287 -0.020 0.000 0.935 236 K CB -0.223 32.267 32.500 -0.016 0.000 0.715 236 K HN 0.308 nan 8.250 nan 0.000 0.439 237 W N 1.379 122.654 121.300 -0.043 0.000 2.418 237 W HA -0.062 4.598 4.660 0.000 0.000 0.292 237 W C 1.339 177.806 176.519 -0.087 0.000 1.213 237 W CA 1.022 58.332 57.345 -0.059 0.000 1.283 237 W CB -0.115 29.327 29.460 -0.030 0.000 1.119 237 W HN -0.040 nan 8.180 nan 0.000 0.542 238 I N 0.889 121.394 120.570 -0.108 0.000 2.127 238 I HA -0.411 3.759 4.170 0.000 0.000 0.241 238 I C 2.543 178.361 176.117 -0.499 0.000 1.075 238 I CA 2.007 63.073 61.300 -0.390 0.000 1.334 238 I CB -0.871 37.093 38.000 -0.060 0.000 1.040 238 I HN 0.084 nan 8.210 nan 0.000 0.405 239 Q N 0.388 120.007 119.800 -0.303 0.000 2.124 239 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 239 Q C 2.232 178.032 176.000 -0.334 0.000 0.977 239 Q CA 1.549 57.180 55.803 -0.287 0.000 0.850 239 Q CB -0.172 28.468 28.738 -0.164 0.000 0.901 239 Q HN 0.404 nan 8.270 nan 0.000 0.429 240 K N 0.704 120.904 120.400 -0.334 0.000 2.002 240 K HA -0.162 4.158 4.320 0.000 0.000 0.209 240 K C 2.099 178.455 176.600 -0.406 0.000 1.048 240 K CA 1.677 57.776 56.287 -0.313 0.000 0.930 240 K CB -0.124 32.232 32.500 -0.240 0.000 0.714 240 K HN 0.241 nan 8.250 nan 0.000 0.438 241 V N -0.822 118.737 119.914 -0.592 0.000 2.548 241 V HA -0.122 3.998 4.120 0.000 0.000 0.249 241 V C 2.037 177.814 176.094 -0.528 0.000 1.055 241 V CA 1.337 63.337 62.300 -0.499 0.000 1.065 241 V CB -0.453 30.928 31.823 -0.736 0.000 0.681 241 V HN 0.282 nan 8.190 nan 0.000 0.462 242 I N 0.680 120.781 120.570 -0.781 0.000 2.315 242 I HA -0.127 4.043 4.170 0.000 0.000 0.248 242 I C 2.346 178.226 176.117 -0.395 0.000 1.117 242 I CA 1.846 62.603 61.300 -0.905 0.000 1.404 242 I CB -0.440 36.952 38.000 -1.014 0.000 1.071 242 I HN 0.313 nan 8.210 nan 0.000 0.419 243 D N 0.113 120.318 120.400 -0.325 0.000 2.149 243 D HA -0.191 4.449 4.640 0.000 0.000 0.201 243 D C 2.034 178.213 176.300 -0.203 0.000 0.972 243 D CA 0.954 54.830 54.000 -0.207 0.000 0.835 243 D CB -0.145 40.544 40.800 -0.185 0.000 0.966 243 D HN 0.393 nan 8.370 nan 0.000 0.476 244 Q N -0.495 119.119 119.800 -0.309 0.000 2.049 244 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 244 Q C 0.882 176.587 176.000 -0.492 0.000 0.971 244 Q CA 0.947 56.473 55.803 -0.462 0.000 0.833 244 Q CB 0.001 28.315 28.738 -0.707 0.000 0.896 244 Q HN 0.177 nan 8.270 nan 0.000 0.434 245 F N 0.604 120.509 119.950 -0.075 0.000 2.664 245 F HA 0.362 4.889 4.527 0.000 0.000 0.301 245 F C 0.855 176.770 175.800 0.191 0.000 1.126 245 F CA 0.458 58.499 58.000 0.069 0.000 1.373 245 F CB 0.352 39.392 39.000 0.067 0.000 1.042 245 F HN 0.194 nan 8.300 nan 0.000 0.535 246 G N 0.659 109.587 108.800 0.212 0.000 2.755 246 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 246 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 246 G C -0.213 174.915 174.900 0.380 0.000 1.427 246 G CA -1.092 44.142 45.100 0.223 0.000 0.873 246 G HN 0.096 nan 8.290 nan 0.000 0.580 247 E N 0.000 120.366 120.200 0.277 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.617 56.400 0.361 0.000 0.976 247 E CB 0.000 29.805 29.700 0.176 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440