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 1yc2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 2.027 122.221 120.200 -0.011 0.000 2.360 2 E HA 0.075 4.424 4.350 -0.002 0.000 0.269 2 E C 0.008 176.603 176.600 -0.009 0.000 1.022 2 E CA 0.123 56.517 56.400 -0.011 0.000 0.887 2 E CB 1.028 30.719 29.700 -0.014 0.000 0.990 2 E HN 0.774 nan 8.360 nan 0.000 0.426 3 D N 3.053 123.449 120.400 -0.007 0.000 2.117 3 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 3 D C 1.155 177.453 176.300 -0.004 0.000 0.987 3 D CA 1.251 55.249 54.000 -0.004 0.000 0.829 3 D CB 0.317 41.116 40.800 -0.002 0.000 0.961 3 D HN 0.451 nan 8.370 nan 0.000 0.460 4 E N -0.043 120.154 120.200 -0.005 0.000 2.204 4 E HA -0.123 4.227 4.350 -0.002 0.000 0.195 4 E C 2.397 178.992 176.600 -0.008 0.000 0.990 4 E CA 0.346 56.743 56.400 -0.005 0.000 0.821 4 E CB -0.095 29.599 29.700 -0.009 0.000 0.750 4 E HN 0.505 nan 8.360 nan 0.000 0.477 5 I N 0.643 121.206 120.570 -0.012 0.000 2.252 5 I HA -0.229 3.941 4.170 -0.002 0.000 0.245 5 I C 2.767 178.879 176.117 -0.009 0.000 1.102 5 I CA 0.747 62.039 61.300 -0.014 0.000 1.385 5 I CB -0.179 37.812 38.000 -0.016 0.000 1.064 5 I HN 0.008 nan 8.210 nan 0.000 0.414 6 R N 1.457 121.953 120.500 -0.006 0.000 2.073 6 R HA -0.162 4.178 4.340 -0.002 0.000 0.234 6 R C 2.159 178.459 176.300 -0.001 0.000 1.134 6 R CA 1.419 57.517 56.100 -0.004 0.000 0.952 6 R CB -0.130 30.168 30.300 -0.003 0.000 0.850 6 R HN 0.270 nan 8.270 nan 0.000 0.433 7 K N 0.171 120.572 120.400 0.001 0.000 2.057 7 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 7 K C 2.055 178.660 176.600 0.009 0.000 1.049 7 K CA 1.331 57.622 56.287 0.006 0.000 0.931 7 K CB -0.357 32.148 32.500 0.009 0.000 0.714 7 K HN 0.200 nan 8.250 nan 0.000 0.440 8 A N 1.646 124.469 122.820 0.005 0.000 1.930 8 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 8 A C 2.442 180.028 177.584 0.003 0.000 1.175 8 A CA 1.867 53.908 52.037 0.006 0.000 0.627 8 A CB -0.524 18.474 19.000 -0.004 0.000 0.815 8 A HN 0.314 nan 8.150 nan 0.000 0.443 9 A N -0.415 122.405 122.820 -0.001 0.000 1.969 9 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 9 A C 1.926 179.511 177.584 0.002 0.000 1.169 9 A CA 1.442 53.478 52.037 -0.002 0.000 0.635 9 A CB -0.424 18.574 19.000 -0.004 0.000 0.810 9 A HN 0.598 nan 8.150 nan 0.000 0.445 10 E N -0.309 119.894 120.200 0.004 0.000 2.110 10 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 10 E C 1.883 178.488 176.600 0.009 0.000 0.988 10 E CA 1.123 57.526 56.400 0.006 0.000 0.804 10 E CB -0.234 29.470 29.700 0.006 0.000 0.745 10 E HN 0.716 nan 8.360 nan 0.000 0.458 11 I N 0.918 121.495 120.570 0.013 0.000 2.202 11 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 11 I C 2.406 178.533 176.117 0.017 0.000 1.091 11 I CA 0.906 62.217 61.300 0.018 0.000 1.368 11 I CB -0.195 37.822 38.000 0.027 0.000 1.058 11 I HN 0.091 nan 8.210 nan 0.000 0.410 12 L N 0.597 121.827 121.223 0.012 0.000 2.083 12 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 12 L C 2.832 179.705 176.870 0.005 0.000 1.083 12 L CA 1.252 56.096 54.840 0.007 0.000 0.752 12 L CB -0.761 41.297 42.059 -0.002 0.000 0.899 12 L HN 0.235 nan 8.230 nan 0.000 0.433 13 A N 0.058 122.881 122.820 0.004 0.000 2.024 13 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 13 A C 2.078 179.665 177.584 0.006 0.000 1.164 13 A CA 1.587 53.626 52.037 0.003 0.000 0.643 13 A CB -0.299 18.703 19.000 0.002 0.000 0.806 13 A HN 0.382 nan 8.150 nan 0.000 0.451 14 K N 0.040 120.445 120.400 0.009 0.000 2.410 14 K HA 0.212 4.531 4.320 -0.002 0.000 0.200 14 K C -0.404 176.205 176.600 0.016 0.000 1.023 14 K CA -0.081 56.213 56.287 0.011 0.000 1.149 14 K CB 0.477 32.984 32.500 0.011 0.000 0.859 14 K HN 0.304 nan 8.250 nan 0.000 0.514 15 S N 1.094 116.805 115.700 0.018 0.000 2.549 15 S HA 0.221 4.690 4.470 -0.002 0.000 0.297 15 S C 0.459 175.075 174.600 0.026 0.000 1.115 15 S CA -0.851 57.366 58.200 0.028 0.000 1.059 15 S CB 1.417 64.636 63.200 0.033 0.000 1.046 15 S HN 0.288 nan 8.310 nan 0.000 0.506 16 K N 0.234 120.661 120.400 0.045 0.000 2.483 16 K HA 0.301 4.620 4.320 -0.002 0.000 0.206 16 K C -0.251 176.394 176.600 0.074 0.000 1.086 16 K CA -0.176 56.136 56.287 0.043 0.000 1.052 16 K CB 0.230 32.755 32.500 0.043 0.000 0.904 16 K HN 0.640 nan 8.250 nan 0.000 0.557 17 H N 0.889 119.957 119.070 -0.004 0.000 2.946 17 H HA 0.374 4.929 4.556 -0.002 0.000 0.217 17 H C -1.217 174.133 175.328 0.037 0.000 1.393 17 H CA -0.329 55.722 56.048 0.005 0.000 1.306 17 H CB 0.763 30.509 29.762 -0.027 0.000 2.062 17 H HN 0.382 nan 8.280 nan 0.000 0.520 18 A N 0.965 123.791 122.820 0.011 0.000 2.388 18 A HA 0.571 4.891 4.320 -0.002 0.000 0.257 18 A C -0.452 177.124 177.584 -0.013 0.000 1.095 18 A CA -0.314 51.738 52.037 0.025 0.000 0.791 18 A CB 0.613 19.608 19.000 -0.008 0.000 1.029 18 A HN 0.257 nan 8.150 nan 0.000 0.489 19 V N 2.931 122.852 119.914 0.011 0.000 2.540 19 V HA 0.413 4.533 4.120 -0.002 0.000 0.302 19 V C -0.419 175.521 176.094 -0.255 0.000 1.035 19 V CA -0.483 61.787 62.300 -0.050 0.000 0.873 19 V CB 1.747 33.640 31.823 0.117 0.000 0.992 19 V HN 0.647 nan 8.190 nan 0.000 0.428 20 V N 5.277 125.042 119.914 -0.249 0.000 2.384 20 V HA 0.450 4.569 4.120 -0.002 0.000 0.287 20 V C -0.629 175.292 176.094 -0.289 0.000 1.020 20 V CA -0.525 61.595 62.300 -0.300 0.000 0.850 20 V CB 1.489 33.179 31.823 -0.222 0.000 0.987 20 V HN 0.709 nan 8.190 nan 0.000 0.436 21 F N 4.963 124.637 119.950 -0.461 0.000 2.427 21 F HA 0.712 5.238 4.527 -0.002 0.000 0.346 21 F C 0.432 176.124 175.800 -0.181 0.000 1.120 21 F CA -0.102 57.727 58.000 -0.285 0.000 1.033 21 F CB 1.592 40.457 39.000 -0.225 0.000 1.126 21 F HN 0.602 nan 8.300 nan 0.000 0.462 22 T N 2.313 116.399 114.554 -0.779 0.000 2.907 22 T HA 0.888 5.237 4.350 -0.002 0.000 0.292 22 T C -0.262 174.130 174.700 -0.514 0.000 1.043 22 T CA -0.548 61.292 62.100 -0.434 0.000 1.003 22 T CB 1.563 70.355 68.868 -0.127 0.000 1.084 22 T HN 0.856 nan 8.240 nan 0.000 0.483 23 G N -0.308 108.357 108.800 -0.224 0.000 3.108 23 G HA2 0.628 4.587 3.960 -0.002 0.000 0.268 23 G HA3 0.628 4.587 3.960 -0.002 0.000 0.268 23 G C 1.007 175.831 174.900 -0.127 0.000 1.361 23 G CA -0.462 44.550 45.100 -0.146 0.000 1.047 23 G HN 1.058 nan 8.290 nan 0.000 0.540 24 A N -0.805 121.941 122.820 -0.123 0.000 1.986 24 A HA 0.045 4.364 4.320 -0.002 0.000 0.220 24 A C 2.523 180.037 177.584 -0.117 0.000 1.171 24 A CA 2.554 54.502 52.037 -0.147 0.000 0.640 24 A CB -1.047 17.831 19.000 -0.203 0.000 0.811 24 A HN 1.291 nan 8.150 nan 0.000 0.451 25 G N -0.333 108.411 108.800 -0.093 0.000 2.450 25 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 25 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 25 G C 1.474 176.303 174.900 -0.119 0.000 1.130 25 G CA 1.004 46.051 45.100 -0.089 0.000 0.760 25 G HN 0.548 nan 8.290 nan 0.000 0.557 26 I N 0.354 120.834 120.570 -0.150 0.000 2.830 26 I HA -0.006 4.163 4.170 -0.002 0.000 0.263 26 I C 1.673 177.643 176.117 -0.245 0.000 1.230 26 I CA 0.633 61.792 61.300 -0.234 0.000 1.480 26 I CB 0.261 38.083 38.000 -0.296 0.000 1.095 26 I HN 0.069 nan 8.210 nan 0.000 0.455 27 S N 0.193 115.816 115.700 -0.128 0.000 2.539 27 S HA 0.292 4.761 4.470 -0.002 0.000 0.221 27 S C 1.799 176.352 174.600 -0.078 0.000 0.987 27 S CA 0.422 58.596 58.200 -0.042 0.000 0.929 27 S CB 0.579 63.750 63.200 -0.047 0.000 0.832 27 S HN 0.507 nan 8.310 nan 0.000 0.492 28 A N 2.210 124.971 122.820 -0.098 0.000 1.902 28 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 28 A C 1.815 179.336 177.584 -0.106 0.000 1.181 28 A CA 1.318 53.294 52.037 -0.101 0.000 0.623 28 A CB -0.400 18.543 19.000 -0.095 0.000 0.818 28 A HN 0.492 nan 8.150 nan 0.000 0.443 29 E N -0.104 120.038 120.200 -0.097 0.000 2.418 29 E HA -0.027 4.322 4.350 -0.002 0.000 0.197 29 E C 1.580 178.126 176.600 -0.090 0.000 1.026 29 E CA 0.720 57.065 56.400 -0.092 0.000 0.862 29 E CB -0.003 29.648 29.700 -0.082 0.000 0.799 29 E HN 0.537 nan 8.360 nan 0.000 0.518 30 S N -1.027 114.622 115.700 -0.085 0.000 2.558 30 S HA 0.113 4.582 4.470 -0.002 0.000 0.217 30 S C 1.337 175.851 174.600 -0.143 0.000 0.975 30 S CA 0.554 58.688 58.200 -0.109 0.000 0.912 30 S CB 0.807 63.950 63.200 -0.095 0.000 0.776 30 S HN 0.511 nan 8.310 nan 0.000 0.526 31 G N 1.248 109.970 108.800 -0.129 0.000 2.201 31 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.212 31 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.212 31 G C 0.043 174.874 174.900 -0.115 0.000 0.994 31 G CA -0.500 44.521 45.100 -0.132 0.000 0.644 31 G HN 0.466 nan 8.290 nan 0.000 0.508 32 I N 3.902 124.409 120.570 -0.105 0.000 2.287 32 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 32 I C -1.661 174.408 176.117 -0.080 0.000 1.069 32 I CA -2.094 59.155 61.300 -0.086 0.000 1.237 32 I CB 1.096 39.039 38.000 -0.096 0.000 1.418 32 I HN -0.047 nan 8.210 nan 0.000 0.481 33 P HA 0.055 nan 4.420 nan 0.000 0.271 33 P C 0.139 177.466 177.300 0.045 0.000 1.218 33 P CA -0.080 63.007 63.100 -0.022 0.000 0.780 33 P CB 0.793 32.505 31.700 0.020 0.000 0.901 34 T N -0.899 113.681 114.554 0.044 0.000 2.729 34 T HA 0.258 4.607 4.350 -0.002 0.000 0.298 34 T C 0.896 175.799 174.700 0.338 0.000 1.013 34 T CA -0.277 61.851 62.100 0.047 0.000 0.957 34 T CB 0.052 68.929 68.868 0.016 0.000 1.130 34 T HN 0.351 nan 8.240 nan 0.000 0.526 35 F N -0.318 119.702 119.950 0.116 0.000 2.727 35 F HA 0.304 4.831 4.527 -0.001 0.000 0.302 35 F C 1.608 177.489 175.800 0.134 0.000 1.097 35 F CA -0.970 57.129 58.000 0.164 0.000 1.330 35 F CB 0.352 39.487 39.000 0.225 0.000 1.084 35 F HN 0.111 nan 8.300 nan 0.000 0.578 36 R N 0.227 120.891 120.500 0.273 0.000 2.828 36 R HA 0.482 4.821 4.340 -0.002 0.000 0.264 36 R C 0.775 177.155 176.300 0.133 0.000 1.022 36 R CA 0.273 56.480 56.100 0.178 0.000 1.021 36 R CB 0.869 31.248 30.300 0.132 0.000 1.163 36 R HN 0.283 nan 8.270 nan 0.000 0.494 37 G N 1.476 110.339 108.800 0.104 0.000 2.627 37 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.312 37 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.312 37 G C 0.824 175.780 174.900 0.093 0.000 1.299 37 G CA 0.894 46.043 45.100 0.082 0.000 0.989 37 G HN 0.712 nan 8.290 nan 0.000 0.547 38 E N 0.162 120.408 120.200 0.076 0.000 2.077 38 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 38 E C 2.143 178.827 176.600 0.140 0.000 0.989 38 E CA 1.206 57.662 56.400 0.092 0.000 0.800 38 E CB -0.184 29.546 29.700 0.050 0.000 0.746 38 E HN 0.512 nan 8.360 nan 0.000 0.452 39 D N 0.164 120.629 120.400 0.108 0.000 2.092 39 D HA -0.142 4.497 4.640 -0.002 0.000 0.193 39 D C 2.022 178.479 176.300 0.262 0.000 0.994 39 D CA 1.521 55.611 54.000 0.149 0.000 0.828 39 D CB -0.769 40.087 40.800 0.093 0.000 0.963 39 D HN 0.281 nan 8.370 nan 0.000 0.450 40 G N 0.468 109.404 108.800 0.225 0.000 2.442 40 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 40 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 40 G C 1.575 176.577 174.900 0.171 0.000 1.141 40 G CA 0.661 45.896 45.100 0.224 0.000 0.763 40 G HN 0.253 nan 8.290 nan 0.000 0.554 41 L N -0.837 120.482 121.223 0.160 0.000 2.093 41 L HA 0.156 4.495 4.340 -0.002 0.000 0.208 41 L C 2.356 179.305 176.870 0.132 0.000 1.085 41 L CA 1.407 56.319 54.840 0.119 0.000 0.755 41 L CB -0.507 41.617 42.059 0.108 0.000 0.904 41 L HN 0.452 nan 8.230 nan 0.000 0.435 42 W N 0.955 122.259 121.300 0.008 0.000 2.418 42 W HA -0.004 4.655 4.660 -0.001 0.000 0.292 42 W C 1.322 177.825 176.519 -0.027 0.000 1.213 42 W CA 0.410 57.749 57.345 -0.010 0.000 1.283 42 W CB 0.008 29.463 29.460 -0.007 0.000 1.119 42 W HN -0.147 nan 8.180 nan 0.000 0.542 43 R N 2.214 122.813 120.500 0.165 0.000 2.698 43 R HA 0.018 4.357 4.340 -0.002 0.000 0.266 43 R C 0.165 176.325 176.300 -0.234 0.000 1.026 43 R CA 0.315 56.387 56.100 -0.047 0.000 1.102 43 R CB 0.326 30.702 30.300 0.127 0.000 0.978 43 R HN -0.055 nan 8.270 nan 0.000 0.436 44 K N 2.471 122.656 120.400 -0.359 0.000 2.185 44 K HA 0.139 4.458 4.320 -0.002 0.000 0.271 44 K C -0.705 175.725 176.600 -0.284 0.000 1.013 44 K CA 0.046 56.022 56.287 -0.517 0.000 0.943 44 K CB 0.549 32.535 32.500 -0.857 0.000 0.998 44 K HN 0.451 nan 8.250 nan 0.000 0.468 45 Y N -1.056 119.246 120.300 0.002 0.000 2.499 45 Y HA -0.364 4.185 4.550 -0.002 0.000 0.044 45 Y C -0.042 175.824 175.900 -0.056 0.000 1.695 45 Y CA 0.019 58.107 58.100 -0.019 0.000 1.424 45 Y CB -0.504 37.952 38.460 -0.007 0.000 2.069 45 Y HN 0.640 nan 8.280 nan 0.000 0.253 46 D N 1.223 121.650 120.400 0.046 0.000 2.349 46 D HA 0.390 5.029 4.640 -0.002 0.000 0.232 46 D C -1.962 174.146 176.300 -0.320 0.000 1.071 46 D CA -2.191 51.739 54.000 -0.116 0.000 0.832 46 D CB 1.707 42.434 40.800 -0.123 0.000 1.086 46 D HN -0.017 nan 8.370 nan 0.000 0.504 47 P HA -0.205 nan 4.420 nan 0.000 0.216 47 P C 0.651 177.571 177.300 -0.633 0.000 1.157 47 P CA 1.269 63.934 63.100 -0.725 0.000 0.880 47 P CB 0.185 31.519 31.700 -0.610 0.000 0.791 48 E N -0.950 118.765 120.200 -0.809 0.000 2.265 48 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 48 E C 1.822 178.166 176.600 -0.427 0.000 0.996 48 E CA 0.742 56.584 56.400 -0.930 0.000 0.832 48 E CB -0.182 29.045 29.700 -0.788 0.000 0.756 48 E HN 0.356 nan 8.360 nan 0.000 0.491 49 E N -0.048 119.953 120.200 -0.333 0.000 2.057 49 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 49 E C 2.425 178.903 176.600 -0.203 0.000 0.969 49 E CA 1.117 57.383 56.400 -0.223 0.000 0.812 49 E CB -0.096 29.489 29.700 -0.191 0.000 0.777 49 E HN 0.260 nan 8.360 nan 0.000 0.455 50 V N -0.959 118.785 119.914 -0.282 0.000 2.719 50 V HA 0.197 4.316 4.120 -0.002 0.000 0.252 50 V C 1.699 177.750 176.094 -0.070 0.000 1.065 50 V CA 1.388 63.542 62.300 -0.244 0.000 1.086 50 V CB -0.503 31.095 31.823 -0.375 0.000 0.700 50 V HN 0.112 nan 8.190 nan 0.000 0.467 51 A N 1.197 123.934 122.820 -0.138 0.000 2.684 51 A HA 0.632 4.951 4.320 -0.002 0.000 0.288 51 A C 0.904 178.662 177.584 0.290 0.000 1.337 51 A CA 0.389 52.531 52.037 0.175 0.000 0.946 51 A CB -0.687 18.329 19.000 0.027 0.000 1.093 51 A HN 0.775 nan 8.150 nan 0.000 0.543 52 S N -1.133 114.664 115.700 0.162 0.000 2.718 52 S HA 0.511 4.980 4.470 -0.002 0.000 0.300 52 S C 0.964 175.587 174.600 0.039 0.000 1.117 52 S CA -0.265 58.015 58.200 0.134 0.000 1.002 52 S CB 0.794 64.035 63.200 0.067 0.000 1.092 52 S HN 0.499 nan 8.310 nan 0.000 0.542 53 I N 1.721 122.293 120.570 0.003 0.000 2.286 53 I HA -0.141 4.028 4.170 -0.002 0.000 0.248 53 I C 2.193 178.300 176.117 -0.018 0.000 1.115 53 I CA 2.305 63.581 61.300 -0.041 0.000 1.392 53 I CB -0.889 37.086 38.000 -0.042 0.000 1.065 53 I HN 0.829 nan 8.210 nan 0.000 0.418 54 S N -0.065 115.623 115.700 -0.020 0.000 2.414 54 S HA 0.066 4.535 4.470 -0.002 0.000 0.227 54 S C 2.204 176.766 174.600 -0.063 0.000 1.022 54 S CA 0.516 58.691 58.200 -0.041 0.000 0.958 54 S CB -1.504 61.675 63.200 -0.034 0.000 0.797 54 S HN 0.511 nan 8.310 nan 0.000 0.493 55 G N 1.097 109.869 108.800 -0.046 0.000 2.408 55 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.217 55 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.217 55 G C 1.169 176.021 174.900 -0.081 0.000 1.150 55 G CA 0.700 45.761 45.100 -0.064 0.000 0.776 55 G HN 0.501 nan 8.290 nan 0.000 0.542 56 F N 1.543 121.343 119.950 -0.249 0.000 2.134 56 F HA 0.040 4.565 4.527 -0.002 0.000 0.299 56 F C 2.593 178.161 175.800 -0.387 0.000 1.097 56 F CA 1.762 59.501 58.000 -0.435 0.000 1.264 56 F CB -0.051 38.516 39.000 -0.722 0.000 1.001 56 F HN 0.032 nan 8.300 nan 0.000 0.479 57 K N 0.139 120.273 120.400 -0.444 0.000 2.057 57 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 57 K C 2.218 178.615 176.600 -0.338 0.000 1.050 57 K CA 1.726 57.642 56.287 -0.619 0.000 0.935 57 K CB -0.194 32.088 32.500 -0.363 0.000 0.715 57 K HN 0.409 nan 8.250 nan 0.000 0.439 58 R N 0.078 120.456 120.500 -0.203 0.000 2.075 58 R HA 0.013 4.352 4.340 -0.002 0.000 0.226 58 R C 0.804 177.026 176.300 -0.129 0.000 1.114 58 R CA 1.167 57.196 56.100 -0.118 0.000 0.972 58 R CB -0.022 30.225 30.300 -0.087 0.000 0.869 58 R HN -0.079 nan 8.270 nan 0.000 0.437 59 N N 0.937 119.539 118.700 -0.163 0.000 2.790 59 N HA 0.203 4.942 4.740 -0.002 0.000 0.256 59 N C -2.161 173.278 175.510 -0.120 0.000 1.409 59 N CA -2.220 50.751 53.050 -0.132 0.000 0.799 59 N CB 1.705 40.116 38.487 -0.127 0.000 1.170 59 N HN 0.030 nan 8.380 nan 0.000 0.507 60 P HA -0.105 nan 4.420 nan 0.000 0.221 60 P C 1.219 178.661 177.300 0.236 0.000 1.150 60 P CA 0.669 63.696 63.100 -0.122 0.000 0.800 60 P CB 0.763 32.317 31.700 -0.243 0.000 0.787 61 R N 0.706 121.299 120.500 0.154 0.000 2.090 61 R HA 0.049 4.388 4.340 -0.002 0.000 0.228 61 R C 2.313 178.759 176.300 0.242 0.000 1.110 61 R CA 1.501 57.739 56.100 0.230 0.000 0.973 61 R CB -1.231 29.126 30.300 0.094 0.000 0.869 61 R HN 0.050 nan 8.270 nan 0.000 0.440 62 A N -0.330 122.556 122.820 0.109 0.000 1.929 62 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 62 A C 2.004 179.670 177.584 0.136 0.000 1.176 62 A CA 1.085 53.128 52.037 0.010 0.000 0.628 62 A CB -0.757 18.054 19.000 -0.315 0.000 0.816 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 F N -0.660 119.300 119.950 0.015 0.000 2.069 63 F HA -0.196 4.329 4.527 -0.002 0.000 0.298 63 F C 1.990 177.881 175.800 0.151 0.000 1.113 63 F CA 1.864 59.874 58.000 0.017 0.000 1.214 63 F CB -0.526 38.414 39.000 -0.100 0.000 0.978 63 F HN 0.386 nan 8.300 nan 0.000 0.474 64 W N 0.857 122.339 121.300 0.304 0.000 2.388 64 W HA -0.101 4.558 4.660 -0.001 0.000 0.294 64 W C 2.610 179.232 176.519 0.171 0.000 1.212 64 W CA 1.215 58.706 57.345 0.244 0.000 1.271 64 W CB -0.523 29.208 29.460 0.451 0.000 1.126 64 W HN 0.146 nan 8.180 nan 0.000 0.535 65 E N 0.315 120.773 120.200 0.431 0.000 2.051 65 E HA -0.288 4.061 4.350 -0.002 0.000 0.192 65 E C 2.010 178.777 176.600 0.279 0.000 0.991 65 E CA 1.659 58.264 56.400 0.340 0.000 0.799 65 E CB -0.515 29.413 29.700 0.379 0.000 0.748 65 E HN 0.271 nan 8.360 nan 0.000 0.449 66 F N 1.143 121.199 119.950 0.178 0.000 2.075 66 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 66 F C 2.377 178.189 175.800 0.020 0.000 1.113 66 F CA 1.924 59.991 58.000 0.111 0.000 1.218 66 F CB -0.453 38.615 39.000 0.114 0.000 0.984 66 F HN -0.039 nan 8.300 nan 0.000 0.472 67 S N 0.331 116.034 115.700 0.005 0.000 2.382 67 S HA -0.153 4.316 4.470 -0.002 0.000 0.228 67 S C 1.687 176.263 174.600 -0.039 0.000 1.027 67 S CA 1.461 59.595 58.200 -0.110 0.000 0.991 67 S CB -0.254 62.784 63.200 -0.269 0.000 0.823 67 S HN 0.338 nan 8.310 nan 0.000 0.469 68 M N 1.035 120.672 119.600 0.061 0.000 2.494 68 M HA 0.259 4.738 4.480 -0.002 0.000 0.232 68 M C 0.491 176.812 176.300 0.035 0.000 1.137 68 M CA 0.090 55.425 55.300 0.059 0.000 1.012 68 M CB -1.047 31.594 32.600 0.069 0.000 1.567 68 M HN 0.295 nan 8.290 nan 0.000 0.486 69 E N 1.752 121.949 120.200 -0.005 0.000 2.415 69 E HA 0.086 4.435 4.350 -0.002 0.000 0.263 69 E C -0.554 176.103 176.600 0.096 0.000 0.995 69 E CA 0.301 56.729 56.400 0.048 0.000 0.915 69 E CB 0.715 30.412 29.700 -0.006 0.000 0.951 69 E HN 0.068 nan 8.360 nan 0.000 0.449 70 M N 3.693 123.387 119.600 0.156 0.000 2.598 70 M HA 0.401 4.880 4.480 -0.002 0.000 0.317 70 M C -0.586 175.762 176.300 0.081 0.000 1.179 70 M CA -0.654 54.700 55.300 0.090 0.000 0.936 70 M CB 1.709 34.348 32.600 0.065 0.000 1.713 70 M HN 0.409 nan 8.290 nan 0.000 0.460 71 K N 1.229 121.534 120.400 -0.159 0.000 2.507 71 K HA 0.336 4.655 4.320 -0.002 0.000 0.251 71 K C -0.902 175.518 176.600 -0.300 0.000 0.943 71 K CA -0.156 55.849 56.287 -0.471 0.000 0.794 71 K CB 1.185 33.097 32.500 -0.980 0.000 1.188 71 K HN 0.686 nan 8.250 nan 0.000 0.428 72 D N 1.338 121.596 120.400 -0.236 0.000 2.946 72 D HA -0.170 4.469 4.640 -0.002 0.000 0.202 72 D C -0.874 175.372 176.300 -0.091 0.000 1.068 72 D CA 1.429 55.338 54.000 -0.152 0.000 1.011 72 D CB -0.394 40.300 40.800 -0.177 0.000 1.105 72 D HN 0.642 nan 8.370 nan 0.000 0.425 73 K N -0.981 119.377 120.400 -0.071 0.000 2.568 73 K HA 0.442 4.761 4.320 -0.002 0.000 0.273 73 K C 0.681 177.298 176.600 0.027 0.000 0.951 73 K CA -0.723 55.541 56.287 -0.038 0.000 0.854 73 K CB 1.716 34.151 32.500 -0.108 0.000 1.424 73 K HN -0.206 nan 8.250 nan 0.000 0.427 74 L N 1.021 122.314 121.223 0.117 0.000 2.354 74 L HA 0.256 4.595 4.340 -0.002 0.000 0.212 74 L C 0.299 177.344 176.870 0.291 0.000 1.091 74 L CA 0.479 55.437 54.840 0.196 0.000 0.828 74 L CB 0.021 42.209 42.059 0.216 0.000 0.973 74 L HN 0.514 nan 8.230 nan 0.000 0.461 75 F N -1.627 118.329 119.950 0.011 0.000 2.619 75 F HA 0.810 5.336 4.527 -0.002 0.000 0.308 75 F C -0.590 175.210 175.800 0.000 0.000 1.097 75 F CA -1.376 56.633 58.000 0.014 0.000 0.953 75 F CB 0.952 39.968 39.000 0.026 0.000 1.287 75 F HN -0.274 nan 8.300 nan 0.000 0.446 76 A N 2.861 125.621 122.820 -0.099 0.000 2.301 76 A HA 0.694 5.013 4.320 -0.002 0.000 0.298 76 A C -0.637 176.804 177.584 -0.238 0.000 1.185 76 A CA -0.374 51.530 52.037 -0.222 0.000 0.830 76 A CB 0.521 19.442 19.000 -0.131 0.000 1.112 76 A HN 0.914 nan 8.150 nan 0.000 0.508 77 E N 1.876 121.895 120.200 -0.302 0.000 2.429 77 E HA 0.557 4.906 4.350 -0.002 0.000 0.276 77 E C -3.079 173.381 176.600 -0.234 0.000 0.953 77 E CA -2.481 53.786 56.400 -0.222 0.000 0.787 77 E CB 0.902 30.494 29.700 -0.180 0.000 1.307 77 E HN 0.267 nan 8.360 nan 0.000 0.458 78 P HA -0.027 nan 4.420 nan 0.000 0.264 78 P C -0.993 176.272 177.300 -0.058 0.000 1.183 78 P CA 0.236 63.096 63.100 -0.401 0.000 0.763 78 P CB 0.266 31.537 31.700 -0.714 0.000 0.807 79 N N 3.396 122.179 118.700 0.139 0.000 2.530 79 N HA 0.368 5.107 4.740 -0.002 0.000 0.283 79 N C -2.175 173.436 175.510 0.169 0.000 1.238 79 N CA -2.133 50.990 53.050 0.122 0.000 0.971 79 N CB -0.667 37.843 38.487 0.037 0.000 1.195 79 N HN 0.042 nan 8.380 nan 0.000 0.583 80 P HA -0.200 nan 4.420 nan 0.000 0.218 80 P C 0.804 178.146 177.300 0.071 0.000 1.146 80 P CA 2.126 65.323 63.100 0.162 0.000 0.820 80 P CB -0.085 31.652 31.700 0.062 0.000 0.778 81 A N -0.853 121.927 122.820 -0.066 0.000 1.873 81 A HA -0.231 4.088 4.320 -0.002 0.000 0.215 81 A C 1.898 179.366 177.584 -0.193 0.000 1.186 81 A CA 1.732 53.667 52.037 -0.169 0.000 0.616 81 A CB -1.793 17.026 19.000 -0.302 0.000 0.823 81 A HN 0.241 nan 8.150 nan 0.000 0.442 82 H N -2.065 116.898 119.070 -0.178 0.000 2.352 82 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 82 H C 1.860 177.064 175.328 -0.207 0.000 1.097 82 H CA 2.331 58.225 56.048 -0.256 0.000 1.311 82 H CB -0.361 29.112 29.762 -0.483 0.000 1.377 82 H HN 0.664 nan 8.280 nan 0.000 0.504 83 Y N 0.149 120.498 120.300 0.082 0.000 2.200 83 Y HA -0.186 4.364 4.550 -0.001 0.000 0.290 83 Y C 2.738 178.647 175.900 0.016 0.000 1.137 83 Y CA 0.488 58.612 58.100 0.039 0.000 1.163 83 Y CB -0.264 38.206 38.460 0.018 0.000 0.988 83 Y HN 0.261 nan 8.280 nan 0.000 0.518 84 A N 0.435 123.338 122.820 0.138 0.000 1.908 84 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 84 A C 2.177 179.782 177.584 0.034 0.000 1.181 84 A CA 1.875 53.950 52.037 0.064 0.000 0.627 84 A CB -1.051 17.961 19.000 0.020 0.000 0.818 84 A HN 0.511 nan 8.150 nan 0.000 0.445 85 I N -0.438 120.144 120.570 0.020 0.000 2.315 85 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 85 I C 2.916 179.041 176.117 0.013 0.000 1.117 85 I CA 0.970 62.272 61.300 0.002 0.000 1.404 85 I CB -0.286 37.718 38.000 0.007 0.000 1.071 85 I HN 0.368 nan 8.210 nan 0.000 0.419 86 A N 0.432 123.280 122.820 0.047 0.000 1.930 86 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 86 A C 2.202 179.813 177.584 0.045 0.000 1.175 86 A CA 1.876 53.942 52.037 0.048 0.000 0.627 86 A CB -0.472 18.574 19.000 0.077 0.000 0.815 86 A HN 0.428 nan 8.150 nan 0.000 0.443 87 E N 0.328 120.563 120.200 0.059 0.000 2.106 87 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 87 E C 1.737 178.346 176.600 0.016 0.000 0.984 87 E CA 1.122 57.547 56.400 0.042 0.000 0.806 87 E CB -0.421 29.307 29.700 0.047 0.000 0.750 87 E HN 0.585 nan 8.360 nan 0.000 0.458 88 L N 0.436 121.663 121.223 0.005 0.000 2.191 88 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 88 L C 2.589 179.447 176.870 -0.021 0.000 1.103 88 L CA 1.453 56.286 54.840 -0.012 0.000 0.769 88 L CB -0.349 41.696 42.059 -0.023 0.000 0.908 88 L HN 0.304 nan 8.230 nan 0.000 0.438 89 E N 0.298 120.486 120.200 -0.021 0.000 2.112 89 E HA -0.208 4.141 4.350 -0.002 0.000 0.190 89 E C 2.339 178.928 176.600 -0.019 0.000 0.979 89 E CA 0.469 56.851 56.400 -0.031 0.000 0.814 89 E CB 0.176 29.857 29.700 -0.031 0.000 0.762 89 E HN 0.284 nan 8.360 nan 0.000 0.460 90 R N 0.028 120.526 120.500 -0.004 0.000 2.092 90 R HA -0.051 4.288 4.340 -0.002 0.000 0.231 90 R C 2.038 178.337 176.300 -0.002 0.000 1.119 90 R CA 1.302 57.403 56.100 0.002 0.000 0.970 90 R CB -0.037 30.270 30.300 0.012 0.000 0.864 90 R HN 0.223 nan 8.270 nan 0.000 0.440 91 M N -0.507 119.090 119.600 -0.004 0.000 2.686 91 M HA 0.082 4.561 4.480 -0.002 0.000 0.246 91 M C 0.878 177.173 176.300 -0.009 0.000 1.096 91 M CA 0.998 56.295 55.300 -0.005 0.000 1.076 91 M CB 0.653 33.250 32.600 -0.005 0.000 1.504 91 M HN 0.491 nan 8.290 nan 0.000 0.524 92 G N 0.579 109.370 108.800 -0.015 0.000 2.143 92 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 92 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 92 G C 0.513 175.397 174.900 -0.026 0.000 0.991 92 G CA 0.363 45.452 45.100 -0.019 0.000 0.689 92 G HN 0.529 nan 8.290 nan 0.000 0.522 93 I N -0.807 119.745 120.570 -0.031 0.000 2.962 93 I HA 0.139 4.308 4.170 -0.002 0.000 0.246 93 I C 1.349 177.429 176.117 -0.061 0.000 1.091 93 I CA 0.167 61.448 61.300 -0.032 0.000 1.469 93 I CB -0.094 37.893 38.000 -0.021 0.000 1.324 93 I HN 0.006 nan 8.210 nan 0.000 0.461 94 V N 3.215 123.088 119.914 -0.069 0.000 2.530 94 V HA 0.086 4.205 4.120 -0.002 0.000 0.282 94 V C 0.820 176.831 176.094 -0.139 0.000 1.048 94 V CA 0.100 62.342 62.300 -0.098 0.000 0.997 94 V CB 1.125 32.898 31.823 -0.083 0.000 0.987 94 V HN 0.283 nan 8.190 nan 0.000 0.477 95 K N 2.951 123.220 120.400 -0.217 0.000 2.380 95 K HA 0.517 4.836 4.320 -0.002 0.000 0.198 95 K C 0.150 176.649 176.600 -0.167 0.000 1.070 95 K CA 0.424 56.544 56.287 -0.277 0.000 1.040 95 K CB 1.466 33.545 32.500 -0.702 0.000 0.903 95 K HN 0.719 nan 8.250 nan 0.000 0.549 96 A N 0.460 123.205 122.820 -0.126 0.000 2.566 96 A HA 0.574 4.893 4.320 -0.002 0.000 0.297 96 A C -1.375 176.136 177.584 -0.122 0.000 1.059 96 A CA -0.562 51.425 52.037 -0.083 0.000 0.691 96 A CB 1.604 20.597 19.000 -0.012 0.000 1.282 96 A HN -0.130 nan 8.150 nan 0.000 0.401 97 V N 2.832 122.649 119.914 -0.161 0.000 2.448 97 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 97 V C -0.503 175.450 176.094 -0.235 0.000 1.025 97 V CA -0.245 61.890 62.300 -0.275 0.000 0.859 97 V CB 1.479 33.026 31.823 -0.460 0.000 0.988 97 V HN 0.698 nan 8.190 nan 0.000 0.431 98 I N 4.057 124.492 120.570 -0.226 0.000 2.362 98 I HA 0.515 4.684 4.170 -0.002 0.000 0.289 98 I C 0.008 175.874 176.117 -0.418 0.000 0.994 98 I CA -0.039 61.162 61.300 -0.165 0.000 1.158 98 I CB 1.923 39.983 38.000 0.100 0.000 1.315 98 I HN 0.583 nan 8.210 nan 0.000 0.451 99 T N 3.944 118.278 114.554 -0.366 0.000 2.906 99 T HA 0.311 4.660 4.350 -0.002 0.000 0.295 99 T C 0.055 174.537 174.700 -0.362 0.000 1.061 99 T CA -0.264 61.578 62.100 -0.430 0.000 1.000 99 T CB 1.978 70.732 68.868 -0.190 0.000 1.103 99 T HN 0.670 nan 8.240 nan 0.000 0.486 100 Q N 1.433 121.001 119.800 -0.388 0.000 2.247 100 Q HA 0.273 4.612 4.340 -0.002 0.000 0.211 100 Q C 0.106 176.039 176.000 -0.111 0.000 0.861 100 Q CA -0.092 55.512 55.803 -0.332 0.000 0.949 100 Q CB 0.421 28.991 28.738 -0.280 0.000 1.115 100 Q HN 0.599 nan 8.270 nan 0.000 0.507 101 N N 1.049 119.680 118.700 -0.115 0.000 2.530 101 N HA 0.170 4.910 4.740 -0.002 0.000 0.277 101 N C 0.569 176.051 175.510 -0.047 0.000 1.168 101 N CA -0.079 52.926 53.050 -0.074 0.000 0.979 101 N CB 0.890 39.327 38.487 -0.084 0.000 1.141 101 N HN 0.193 nan 8.380 nan 0.000 0.459 102 I N -1.400 119.138 120.570 -0.054 0.000 4.025 102 I HA 0.199 4.369 4.170 -0.002 0.000 0.336 102 I C 0.313 176.354 176.117 -0.127 0.000 1.390 102 I CA -0.214 61.051 61.300 -0.057 0.000 1.099 102 I CB 0.008 37.993 38.000 -0.026 0.000 1.049 102 I HN 0.384 nan 8.210 nan 0.000 0.394 103 D N 1.156 121.466 120.400 -0.149 0.000 2.363 103 D HA -0.076 4.564 4.640 -0.002 0.000 0.226 103 D C 1.364 177.524 176.300 -0.233 0.000 1.020 103 D CA 0.379 54.253 54.000 -0.210 0.000 0.892 103 D CB -0.146 40.532 40.800 -0.203 0.000 0.900 103 D HN 0.485 nan 8.370 nan 0.000 0.531 104 M N -1.383 118.109 119.600 -0.180 0.000 2.871 104 M HA -0.287 4.192 4.480 -0.002 0.000 0.174 104 M C 0.891 177.067 176.300 -0.207 0.000 0.655 104 M CA 0.716 55.924 55.300 -0.154 0.000 0.654 104 M CB -1.803 30.703 32.600 -0.157 0.000 2.369 104 M HN 0.140 nan 8.290 nan 0.000 0.306 105 L N -0.474 120.540 121.223 -0.349 0.000 2.127 105 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 105 L C 2.644 179.170 176.870 -0.572 0.000 1.089 105 L CA 1.591 56.062 54.840 -0.615 0.000 0.757 105 L CB -0.883 40.501 42.059 -1.125 0.000 0.899 105 L HN 0.488 nan 8.230 nan 0.000 0.434 106 H N 0.137 119.059 119.070 -0.246 0.000 2.353 106 H HA -0.169 4.386 4.556 -0.002 0.000 0.300 106 H C 2.364 177.617 175.328 -0.125 0.000 1.090 106 H CA 1.628 57.611 56.048 -0.109 0.000 1.327 106 H CB -0.006 29.723 29.762 -0.056 0.000 1.383 106 H HN 0.413 nan 8.280 nan 0.000 0.508 107 Q N 0.223 120.026 119.800 0.004 0.000 2.123 107 Q HA 0.000 4.340 4.340 -0.002 0.000 0.199 107 Q C 2.367 178.344 176.000 -0.039 0.000 0.966 107 Q CA 0.623 56.419 55.803 -0.011 0.000 0.845 107 Q CB 0.080 28.814 28.738 -0.006 0.000 0.907 107 Q HN 0.300 nan 8.270 nan 0.000 0.439 108 R N 0.099 120.544 120.500 -0.092 0.000 2.189 108 R HA 0.039 4.378 4.340 -0.002 0.000 0.223 108 R C 1.673 177.919 176.300 -0.089 0.000 1.092 108 R CA 1.150 57.203 56.100 -0.079 0.000 0.989 108 R CB -0.218 30.012 30.300 -0.116 0.000 0.876 108 R HN 0.190 nan 8.270 nan 0.000 0.457 109 A N 0.124 122.835 122.820 -0.182 0.000 2.218 109 A HA 0.262 4.581 4.320 -0.002 0.000 0.209 109 A C 1.429 179.010 177.584 -0.005 0.000 1.168 109 A CA 0.851 52.737 52.037 -0.250 0.000 0.804 109 A CB 0.190 18.896 19.000 -0.491 0.000 0.834 109 A HN 0.429 nan 8.150 nan 0.000 0.482 110 G N -1.363 107.445 108.800 0.013 0.000 2.184 110 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.206 110 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.206 110 G C 0.255 175.173 174.900 0.029 0.000 0.995 110 G CA 0.133 45.259 45.100 0.044 0.000 0.651 110 G HN 0.535 nan 8.290 nan 0.000 0.511 111 S N 0.981 116.694 115.700 0.021 0.000 2.531 111 S HA 0.409 4.878 4.470 -0.002 0.000 0.279 111 S C 1.587 176.186 174.600 -0.002 0.000 1.305 111 S CA -0.452 57.752 58.200 0.006 0.000 1.058 111 S CB 1.362 64.562 63.200 0.000 0.000 0.899 111 S HN 0.362 nan 8.310 nan 0.000 0.493 112 R N 2.252 122.746 120.500 -0.010 0.000 2.052 112 R HA 0.095 4.434 4.340 -0.002 0.000 0.226 112 R C 0.959 177.251 176.300 -0.014 0.000 1.145 112 R CA 0.851 56.947 56.100 -0.006 0.000 0.952 112 R CB -0.251 30.046 30.300 -0.005 0.000 0.847 112 R HN 0.509 nan 8.270 nan 0.000 0.431 113 R N 1.433 121.916 120.500 -0.029 0.000 2.215 113 R HA 0.300 4.639 4.340 -0.002 0.000 0.336 113 R C -1.379 174.885 176.300 -0.060 0.000 0.996 113 R CA -0.072 56.009 56.100 -0.031 0.000 0.847 113 R CB 0.814 31.100 30.300 -0.024 0.000 1.127 113 R HN -0.156 nan 8.270 nan 0.000 0.465 114 V N 6.884 126.766 119.914 -0.053 0.000 2.482 114 V HA 0.305 4.424 4.120 -0.002 0.000 0.295 114 V C -0.282 175.778 176.094 -0.058 0.000 1.026 114 V CA -0.794 61.454 62.300 -0.086 0.000 0.856 114 V CB 1.711 33.490 31.823 -0.073 0.000 1.001 114 V HN 0.678 nan 8.190 nan 0.000 0.424 115 L N 4.315 125.498 121.223 -0.067 0.000 2.265 115 L HA 0.527 4.866 4.340 -0.002 0.000 0.288 115 L C 0.284 177.120 176.870 -0.057 0.000 1.058 115 L CA -0.244 54.575 54.840 -0.036 0.000 0.809 115 L CB 1.189 43.240 42.059 -0.013 0.000 1.179 115 L HN 0.664 nan 8.230 nan 0.000 0.429 116 E N 4.477 124.657 120.200 -0.033 0.000 2.103 116 E HA 0.169 4.518 4.350 -0.002 0.000 0.254 116 E C 0.740 177.322 176.600 -0.029 0.000 0.940 116 E CA -0.251 56.125 56.400 -0.041 0.000 0.771 116 E CB 1.073 30.765 29.700 -0.013 0.000 1.153 116 E HN 0.624 nan 8.360 nan 0.000 0.428 117 L N 1.009 122.178 121.223 -0.089 0.000 2.187 117 L HA -0.190 4.149 4.340 -0.002 0.000 0.213 117 L C 1.258 178.112 176.870 -0.027 0.000 1.100 117 L CA 1.390 56.169 54.840 -0.102 0.000 0.765 117 L CB -0.377 41.547 42.059 -0.226 0.000 0.904 117 L HN 0.596 nan 8.230 nan 0.000 0.437 118 H N -1.401 117.665 119.070 -0.006 0.000 2.581 118 H HA 0.298 4.853 4.556 -0.001 0.000 0.275 118 H C 1.209 176.526 175.328 -0.018 0.000 1.126 118 H CA -0.149 55.888 56.048 -0.018 0.000 1.097 118 H CB 0.574 30.310 29.762 -0.043 0.000 1.626 118 H HN 0.345 nan 8.280 nan 0.000 0.565 119 G N 1.517 110.373 108.800 0.093 0.000 2.569 119 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.259 119 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.259 119 G C -0.137 174.784 174.900 0.036 0.000 1.263 119 G CA -0.041 45.092 45.100 0.055 0.000 0.928 119 G HN 0.787 nan 8.290 nan 0.000 0.572 120 S N -2.823 112.894 115.700 0.028 0.000 2.636 120 S HA 0.609 5.078 4.470 -0.002 0.000 0.266 120 S C 0.745 175.347 174.600 0.004 0.000 1.147 120 S CA 0.284 58.480 58.200 -0.007 0.000 0.815 120 S CB 1.137 64.320 63.200 -0.029 0.000 1.119 120 S HN 0.939 nan 8.310 nan 0.000 0.470 121 M N 1.140 120.688 119.600 -0.087 0.000 2.619 121 M HA 0.052 4.531 4.480 -0.002 0.000 0.251 121 M C 1.240 177.553 176.300 0.021 0.000 1.106 121 M CA 0.941 56.177 55.300 -0.106 0.000 1.086 121 M CB -1.683 30.562 32.600 -0.592 0.000 1.465 121 M HN 0.904 nan 8.290 nan 0.000 0.506 122 D N 1.244 121.652 120.400 0.013 0.000 2.149 122 D HA -0.115 4.524 4.640 -0.002 0.000 0.194 122 D C 0.461 176.928 176.300 0.279 0.000 1.001 122 D CA 1.357 55.439 54.000 0.137 0.000 0.849 122 D CB 0.469 41.317 40.800 0.080 0.000 0.939 122 D HN 0.074 nan 8.370 nan 0.000 0.449 123 K N -0.583 119.968 120.400 0.252 0.000 2.340 123 K HA 0.589 4.908 4.320 -0.002 0.000 0.244 123 K C -0.784 176.021 176.600 0.342 0.000 0.973 123 K CA -0.828 55.631 56.287 0.286 0.000 0.828 123 K CB 2.320 34.935 32.500 0.193 0.000 1.226 123 K HN -0.041 nan 8.250 nan 0.000 0.437 124 L N 0.343 121.805 121.223 0.398 0.000 2.415 124 L HA 0.483 4.822 4.340 -0.002 0.000 0.256 124 L C -0.924 176.182 176.870 0.394 0.000 1.010 124 L CA -0.644 54.448 54.840 0.419 0.000 0.826 124 L CB 2.179 44.566 42.059 0.547 0.000 1.405 124 L HN 0.467 nan 8.230 nan 0.000 0.410 125 D N -0.049 120.551 120.400 0.333 0.000 2.896 125 D HA 0.207 4.846 4.640 -0.002 0.000 0.241 125 D C -1.271 175.223 176.300 0.323 0.000 1.188 125 D CA -0.344 53.837 54.000 0.301 0.000 0.879 125 D CB 2.666 43.592 40.800 0.210 0.000 1.553 125 D HN 0.531 nan 8.370 nan 0.000 0.515 126 C N 3.664 123.168 119.300 0.341 0.000 2.566 126 C HA 0.207 4.666 4.460 -0.002 0.000 0.393 126 C C 2.016 177.130 174.990 0.207 0.000 1.309 126 C CA -0.372 58.822 59.018 0.293 0.000 1.801 126 C CB -1.350 26.544 27.740 0.256 0.000 2.493 126 C HN 0.608 nan 8.230 nan 0.000 0.575 127 L N 3.897 125.271 121.223 0.251 0.000 2.465 127 L HA 0.013 4.352 4.340 -0.002 0.000 0.224 127 L C 1.636 178.546 176.870 0.067 0.000 1.145 127 L CA 0.955 55.931 54.840 0.226 0.000 0.834 127 L CB -0.413 41.837 42.059 0.320 0.000 0.944 127 L HN 0.723 nan 8.230 nan 0.000 0.451 128 D N -0.487 119.902 120.400 -0.018 0.000 2.290 128 D HA -0.054 4.585 4.640 -0.002 0.000 0.224 128 D C 1.913 178.004 176.300 -0.350 0.000 0.967 128 D CA 1.268 55.182 54.000 -0.143 0.000 0.893 128 D CB 0.108 40.854 40.800 -0.091 0.000 1.037 128 D HN 0.450 nan 8.370 nan 0.000 0.477 129 C N -0.482 118.651 119.300 -0.279 0.000 3.038 129 C HA 0.316 4.775 4.460 -0.002 0.000 0.279 129 C C 0.513 175.379 174.990 -0.206 0.000 1.276 129 C CA -0.251 58.620 59.018 -0.245 0.000 1.697 129 C CB -0.947 26.752 27.740 -0.069 0.000 2.032 129 C HN 0.363 nan 8.230 nan 0.000 0.636 130 H N -0.249 118.868 119.070 0.079 0.000 3.080 130 H HA -0.154 4.401 4.556 -0.002 0.000 0.254 130 H C 0.287 175.634 175.328 0.031 0.000 1.179 130 H CA 1.662 57.749 56.048 0.065 0.000 1.144 130 H CB -1.909 27.879 29.762 0.043 0.000 1.261 130 H HN 0.741 nan 8.280 nan 0.000 0.333 131 E N 2.110 122.355 120.200 0.075 0.000 2.415 131 E HA 0.253 4.602 4.350 -0.002 0.000 0.262 131 E C 0.482 176.995 176.600 -0.144 0.000 1.038 131 E CA 0.556 56.908 56.400 -0.081 0.000 0.921 131 E CB 0.699 30.320 29.700 -0.132 0.000 0.950 131 E HN 0.416 nan 8.360 nan 0.000 0.438 132 T N 1.388 115.774 114.554 -0.279 0.000 2.888 132 T HA 0.632 4.981 4.350 -0.002 0.000 0.284 132 T C -0.861 173.618 174.700 -0.369 0.000 1.017 132 T CA -0.635 61.374 62.100 -0.152 0.000 1.022 132 T CB 0.497 69.354 68.868 -0.019 0.000 1.013 132 T HN 0.365 nan 8.240 nan 0.000 0.465 133 Y N -0.421 119.994 120.300 0.191 0.000 2.581 133 Y HA 0.546 5.095 4.550 -0.002 0.000 0.345 133 Y C -0.344 175.686 175.900 0.216 0.000 1.036 133 Y CA -1.292 56.917 58.100 0.182 0.000 1.042 133 Y CB 1.797 40.431 38.460 0.291 0.000 1.289 133 Y HN 0.600 nan 8.280 nan 0.000 0.471 134 D N 0.653 121.251 120.400 0.330 0.000 2.175 134 D HA -0.010 4.629 4.640 -0.002 0.000 0.248 134 D C 0.434 176.962 176.300 0.379 0.000 1.047 134 D CA -0.481 53.698 54.000 0.298 0.000 0.883 134 D CB 1.108 42.019 40.800 0.185 0.000 1.180 134 D HN 0.751 nan 8.370 nan 0.000 0.438 135 W N 2.411 123.862 121.300 0.253 0.000 2.325 135 W HA -0.267 4.392 4.660 -0.002 0.000 0.299 135 W C 1.516 178.176 176.519 0.235 0.000 1.215 135 W CA 1.932 59.457 57.345 0.301 0.000 1.244 135 W CB 0.032 29.637 29.460 0.242 0.000 1.140 135 W HN 0.419 nan 8.180 nan 0.000 0.523 136 S N 0.248 116.073 115.700 0.208 0.000 2.469 136 S HA -0.218 4.251 4.470 -0.002 0.000 0.238 136 S C 1.266 175.811 174.600 -0.093 0.000 0.998 136 S CA 1.495 59.722 58.200 0.044 0.000 0.957 136 S CB -0.607 62.652 63.200 0.098 0.000 0.764 136 S HN 0.482 nan 8.310 nan 0.000 0.514 137 E N -0.259 119.849 120.200 -0.154 0.000 2.427 137 E HA 0.102 4.451 4.350 -0.002 0.000 0.196 137 E C 0.244 176.439 176.600 -0.675 0.000 1.028 137 E CA 0.538 56.706 56.400 -0.388 0.000 0.864 137 E CB -0.099 29.334 29.700 -0.444 0.000 0.813 137 E HN 0.740 nan 8.360 nan 0.000 0.514 138 F N -0.916 118.859 119.950 -0.293 0.000 2.688 138 F HA 0.085 4.612 4.527 -0.001 0.000 0.310 138 F C 1.595 177.181 175.800 -0.357 0.000 1.098 138 F CA -0.311 57.429 58.000 -0.432 0.000 1.228 138 F CB 0.638 39.264 39.000 -0.624 0.000 1.042 138 F HN -0.149 nan 8.300 nan 0.000 0.557 139 V N 0.734 120.561 119.914 -0.146 0.000 2.255 139 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 139 V C 2.631 178.721 176.094 -0.007 0.000 1.051 139 V CA 2.669 64.934 62.300 -0.059 0.000 1.018 139 V CB -1.237 30.544 31.823 -0.069 0.000 0.641 139 V HN 0.491 nan 8.190 nan 0.000 0.445 140 E N 0.352 120.516 120.200 -0.059 0.000 2.077 140 E HA -0.339 4.010 4.350 -0.002 0.000 0.193 140 E C 1.685 178.252 176.600 -0.056 0.000 0.989 140 E CA 1.797 58.167 56.400 -0.050 0.000 0.800 140 E CB -0.996 28.664 29.700 -0.067 0.000 0.746 140 E HN 0.799 nan 8.360 nan 0.000 0.452 141 D N -0.528 119.804 120.400 -0.114 0.000 2.123 141 D HA -0.090 4.549 4.640 -0.002 0.000 0.196 141 D C 1.663 177.862 176.300 -0.169 0.000 0.992 141 D CA 1.366 55.264 54.000 -0.169 0.000 0.833 141 D CB -0.402 40.246 40.800 -0.252 0.000 0.954 141 D HN 0.535 nan 8.370 nan 0.000 0.455 142 F N 0.668 120.543 119.950 -0.125 0.000 2.171 142 F HA -0.116 4.410 4.527 -0.002 0.000 0.300 142 F C 2.140 177.902 175.800 -0.062 0.000 1.090 142 F CA 0.513 58.441 58.000 -0.120 0.000 1.293 142 F CB -0.137 38.767 39.000 -0.161 0.000 1.013 142 F HN -0.084 nan 8.300 nan 0.000 0.486 143 N N 0.327 119.104 118.700 0.128 0.000 2.453 143 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 143 N C 1.019 176.550 175.510 0.036 0.000 1.041 143 N CA 1.052 54.140 53.050 0.062 0.000 0.900 143 N CB -0.231 38.269 38.487 0.022 0.000 0.961 143 N HN 0.286 nan 8.380 nan 0.000 0.443 144 K N -0.642 119.770 120.400 0.020 0.000 2.397 144 K HA 0.228 4.547 4.320 -0.002 0.000 0.202 144 K C 0.718 177.326 176.600 0.013 0.000 1.022 144 K CA 0.128 56.419 56.287 0.005 0.000 1.141 144 K CB 0.511 33.001 32.500 -0.017 0.000 0.857 144 K HN 0.107 nan 8.250 nan 0.000 0.514 145 G N 1.345 110.169 108.800 0.041 0.000 2.162 145 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 145 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 145 G C -0.271 174.646 174.900 0.028 0.000 0.976 145 G CA 0.215 45.348 45.100 0.054 0.000 0.655 145 G HN 0.410 nan 8.290 nan 0.000 0.533 146 E N -0.204 119.974 120.200 -0.037 0.000 2.250 146 E HA 0.687 5.036 4.350 -0.002 0.000 0.265 146 E C 0.919 177.371 176.600 -0.248 0.000 1.033 146 E CA -0.577 55.771 56.400 -0.087 0.000 0.888 146 E CB 1.425 31.071 29.700 -0.091 0.000 1.151 146 E HN 0.611 nan 8.360 nan 0.000 0.412 147 I N -2.435 118.003 120.570 -0.221 0.000 2.793 147 I HA 0.513 4.682 4.170 -0.002 0.000 0.313 147 I C -2.451 173.312 176.117 -0.590 0.000 0.998 147 I CA -2.972 58.049 61.300 -0.465 0.000 1.140 147 I CB 0.971 38.919 38.000 -0.087 0.000 1.327 147 I HN 0.138 nan 8.210 nan 0.000 0.491 148 P HA 0.094 nan 4.420 nan 0.000 0.262 148 P C -1.114 175.897 177.300 -0.482 0.000 1.182 148 P CA 0.193 62.607 63.100 -1.145 0.000 0.761 148 P CB 0.316 31.140 31.700 -1.460 0.000 0.795 149 R N 3.314 123.595 120.500 -0.364 0.000 2.538 149 R HA 0.345 4.684 4.340 -0.002 0.000 0.292 149 R C -1.001 175.198 176.300 -0.168 0.000 1.008 149 R CA -0.772 55.143 56.100 -0.309 0.000 0.896 149 R CB 1.040 31.076 30.300 -0.441 0.000 1.187 149 R HN 0.519 nan 8.270 nan 0.000 0.440 150 C N 4.479 123.705 119.300 -0.123 0.000 2.592 150 C HA 0.098 4.557 4.460 -0.002 0.000 0.408 150 C C 1.399 176.408 174.990 0.031 0.000 1.436 150 C CA -0.030 59.014 59.018 0.045 0.000 1.595 150 C CB -0.437 27.377 27.740 0.124 0.000 2.487 150 C HN 0.897 nan 8.230 nan 0.000 0.610 151 R N 2.710 123.280 120.500 0.117 0.000 2.316 151 R HA 0.013 4.352 4.340 -0.002 0.000 0.202 151 R C 2.215 178.562 176.300 0.078 0.000 1.029 151 R CA 0.644 56.786 56.100 0.069 0.000 1.018 151 R CB -0.097 30.253 30.300 0.083 0.000 0.888 151 R HN 0.643 nan 8.270 nan 0.000 0.471 152 K N -0.247 120.226 120.400 0.123 0.000 2.190 152 K HA 0.038 4.357 4.320 -0.002 0.000 0.202 152 K C 1.333 177.948 176.600 0.024 0.000 1.045 152 K CA 1.340 57.668 56.287 0.068 0.000 0.976 152 K CB 0.212 32.759 32.500 0.077 0.000 0.849 152 K HN 0.348 nan 8.250 nan 0.000 0.468 153 C N -1.616 117.694 119.300 0.016 0.000 3.336 153 C HA 0.525 4.984 4.460 -0.002 0.000 0.291 153 C C 1.302 176.255 174.990 -0.062 0.000 1.363 153 C CA 0.288 59.292 59.018 -0.024 0.000 1.737 153 C CB -0.211 27.511 27.740 -0.030 0.000 2.274 153 C HN 0.563 nan 8.230 nan 0.000 0.663 154 G N 1.630 110.379 108.800 -0.086 0.000 2.148 154 G HA2 -0.229 3.731 3.960 -0.002 0.000 0.254 154 G HA3 -0.229 3.731 3.960 -0.002 0.000 0.254 154 G C 0.174 174.908 174.900 -0.275 0.000 0.981 154 G CA 0.646 45.641 45.100 -0.175 0.000 0.670 154 G HN 1.035 nan 8.290 nan 0.000 0.528 155 S N -1.328 114.254 115.700 -0.197 0.000 2.592 155 S HA 0.549 5.018 4.470 -0.002 0.000 0.271 155 S C 0.958 175.417 174.600 -0.236 0.000 1.326 155 S CA -0.151 57.929 58.200 -0.200 0.000 1.024 155 S CB 0.597 63.720 63.200 -0.128 0.000 0.921 155 S HN 0.313 nan 8.310 nan 0.000 0.527 156 Y N 1.526 121.819 120.300 -0.011 0.000 2.485 156 Y HA 0.287 4.836 4.550 -0.001 0.000 0.260 156 Y C -0.111 175.969 175.900 0.301 0.000 1.173 156 Y CA -0.234 57.925 58.100 0.098 0.000 1.252 156 Y CB 0.313 38.811 38.460 0.062 0.000 1.123 156 Y HN 0.608 nan 8.280 nan 0.000 0.524 157 Y N 0.417 120.813 120.300 0.161 0.000 2.960 157 Y HA 0.233 4.782 4.550 -0.002 0.000 0.393 157 Y C 0.189 176.331 175.900 0.403 0.000 1.118 157 Y CA -1.172 57.089 58.100 0.268 0.000 1.850 157 Y CB -0.693 37.891 38.460 0.206 0.000 1.827 157 Y HN -0.252 nan 8.280 nan 0.000 0.463 158 V N 1.832 122.082 119.914 0.560 0.000 2.267 158 V HA 0.112 4.232 4.120 -0.002 0.000 0.254 158 V C 0.439 176.828 176.094 0.492 0.000 1.144 158 V CA -0.887 61.661 62.300 0.413 0.000 0.992 158 V CB 0.276 32.177 31.823 0.131 0.000 1.199 158 V HN 0.261 nan 8.190 nan 0.000 0.493 159 K N 7.728 128.280 120.400 0.253 0.000 2.258 159 K HA 0.376 4.695 4.320 -0.002 0.000 0.284 159 K C -2.368 174.237 176.600 0.008 0.000 1.051 159 K CA -1.765 54.386 56.287 -0.227 0.000 0.923 159 K CB 1.413 33.520 32.500 -0.655 0.000 1.046 159 K HN 0.321 nan 8.250 nan 0.000 0.474 160 P HA 0.053 nan 4.420 nan 0.000 0.272 160 P C -0.942 176.400 177.300 0.070 0.000 1.223 160 P CA -0.123 63.111 63.100 0.223 0.000 0.784 160 P CB 0.585 32.499 31.700 0.358 0.000 0.923 161 R N 1.099 121.665 120.500 0.110 0.000 4.576 161 R HA 0.210 4.549 4.340 -0.002 0.000 0.185 161 R C 0.286 176.610 176.300 0.040 0.000 1.837 161 R CA -0.198 55.938 56.100 0.060 0.000 1.520 161 R CB -0.720 29.630 30.300 0.083 0.000 1.403 161 R HN 0.367 nan 8.270 nan 0.000 0.831 162 V N -2.703 117.216 119.914 0.009 0.000 3.046 162 V HA 0.527 4.646 4.120 -0.002 0.000 0.316 162 V C 0.182 176.256 176.094 -0.034 0.000 1.104 162 V CA -1.118 61.187 62.300 0.009 0.000 1.006 162 V CB 2.191 34.028 31.823 0.024 0.000 1.058 162 V HN -0.090 nan 8.190 nan 0.000 0.440 163 V N 3.663 123.551 119.914 -0.043 0.000 2.408 163 V HA 0.364 4.483 4.120 -0.002 0.000 0.267 163 V C 0.254 176.227 176.094 -0.202 0.000 1.047 163 V CA -0.101 62.137 62.300 -0.103 0.000 0.937 163 V CB 0.475 32.250 31.823 -0.080 0.000 0.999 163 V HN 0.701 nan 8.190 nan 0.000 0.472 164 L N 4.140 125.271 121.223 -0.153 0.000 2.416 164 L HA 0.540 4.879 4.340 -0.002 0.000 0.262 164 L C 0.035 176.829 176.870 -0.128 0.000 1.093 164 L CA -0.636 54.124 54.840 -0.133 0.000 0.801 164 L CB 0.766 42.778 42.059 -0.079 0.000 1.191 164 L HN 0.380 nan 8.230 nan 0.000 0.459 165 F N 0.832 120.763 119.950 -0.033 0.000 2.602 165 F HA 0.217 4.744 4.527 -0.001 0.000 0.367 165 F C 1.413 177.193 175.800 -0.032 0.000 1.126 165 F CA 1.566 59.549 58.000 -0.028 0.000 1.321 165 F CB 0.212 39.195 39.000 -0.028 0.000 1.094 165 F HN 0.704 nan 8.300 nan 0.000 0.594 166 G N 1.485 110.389 108.800 0.173 0.000 2.199 166 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.254 166 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.254 166 G C 0.033 174.956 174.900 0.039 0.000 0.982 166 G CA -0.103 45.049 45.100 0.086 0.000 0.632 166 G HN 0.582 nan 8.290 nan 0.000 0.529 167 E N 1.453 121.663 120.200 0.018 0.000 2.202 167 E HA 0.483 4.832 4.350 -0.002 0.000 0.272 167 E C -2.154 174.451 176.600 0.008 0.000 0.951 167 E CA -1.780 54.618 56.400 -0.002 0.000 0.813 167 E CB 1.807 31.488 29.700 -0.032 0.000 1.151 167 E HN 0.219 nan 8.360 nan 0.000 0.398 168 P HA 0.089 nan 4.420 nan 0.000 0.275 168 P C -0.593 176.738 177.300 0.051 0.000 1.228 168 P CA -0.560 62.559 63.100 0.032 0.000 0.786 168 P CB 0.719 32.434 31.700 0.026 0.000 0.927 169 L N 4.903 126.177 121.223 0.084 0.000 2.461 169 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 169 L C -2.053 174.882 176.870 0.107 0.000 1.197 169 L CA -1.657 53.262 54.840 0.131 0.000 0.836 169 L CB -0.715 41.459 42.059 0.192 0.000 1.105 169 L HN 0.297 nan 8.230 nan 0.000 0.477 170 P HA 0.082 nan 4.420 nan 0.000 0.269 170 P C -0.146 177.213 177.300 0.098 0.000 1.263 170 P CA -0.196 62.956 63.100 0.086 0.000 0.813 170 P CB 0.518 32.267 31.700 0.081 0.000 0.868 171 Q N 2.809 122.660 119.800 0.085 0.000 2.096 171 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 171 Q C 1.783 177.854 176.000 0.118 0.000 0.982 171 Q CA 1.783 57.645 55.803 0.099 0.000 0.850 171 Q CB -0.186 28.587 28.738 0.059 0.000 0.901 171 Q HN 0.498 nan 8.270 nan 0.000 0.422 172 R N -0.396 120.151 120.500 0.079 0.000 2.090 172 R HA -0.022 4.317 4.340 -0.002 0.000 0.228 172 R C 2.272 178.661 176.300 0.147 0.000 1.110 172 R CA 1.392 57.547 56.100 0.091 0.000 0.973 172 R CB -0.154 30.168 30.300 0.036 0.000 0.869 172 R HN 0.219 nan 8.270 nan 0.000 0.440 173 T N 1.743 116.363 114.554 0.110 0.000 2.857 173 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 173 T C 1.700 176.466 174.700 0.110 0.000 1.048 173 T CA 0.777 62.934 62.100 0.096 0.000 1.139 173 T CB -0.125 68.784 68.868 0.067 0.000 0.874 173 T HN 0.078 nan 8.240 nan 0.000 0.455 174 L N 0.799 122.102 121.223 0.133 0.000 1.994 174 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 174 L C 2.031 178.982 176.870 0.134 0.000 1.071 174 L CA 1.732 56.652 54.840 0.132 0.000 0.745 174 L CB -0.982 41.184 42.059 0.177 0.000 0.892 174 L HN 0.220 nan 8.230 nan 0.000 0.431 175 F N 0.677 120.648 119.950 0.035 0.000 2.120 175 F HA -0.289 4.237 4.527 -0.002 0.000 0.300 175 F C 2.563 178.364 175.800 0.001 0.000 1.095 175 F CA 2.240 60.251 58.000 0.019 0.000 1.249 175 F CB -0.215 38.797 39.000 0.020 0.000 0.995 175 F HN 0.401 nan 8.300 nan 0.000 0.480 176 E N -0.334 119.961 120.200 0.159 0.000 2.152 176 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 176 E C 2.210 178.788 176.600 -0.037 0.000 0.983 176 E CA 0.779 57.213 56.400 0.057 0.000 0.818 176 E CB -0.211 29.551 29.700 0.104 0.000 0.758 176 E HN 0.448 nan 8.360 nan 0.000 0.467 177 A N 0.856 123.669 122.820 -0.012 0.000 1.930 177 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 177 A C 2.089 179.630 177.584 -0.071 0.000 1.175 177 A CA 0.863 52.895 52.037 -0.008 0.000 0.627 177 A CB -0.455 18.567 19.000 0.037 0.000 0.815 177 A HN 0.294 nan 8.150 nan 0.000 0.443 178 I N -0.290 120.196 120.570 -0.140 0.000 2.226 178 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 178 I C 2.368 178.329 176.117 -0.261 0.000 1.100 178 I CA 1.221 62.396 61.300 -0.209 0.000 1.374 178 I CB -0.273 37.570 38.000 -0.262 0.000 1.057 178 I HN 0.266 nan 8.210 nan 0.000 0.413 179 E N 0.390 120.393 120.200 -0.328 0.000 2.153 179 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 179 E C 1.932 178.282 176.600 -0.417 0.000 0.988 179 E CA 1.054 57.245 56.400 -0.350 0.000 0.811 179 E CB -0.149 29.360 29.700 -0.318 0.000 0.746 179 E HN 0.415 nan 8.360 nan 0.000 0.466 180 E N 0.884 120.904 120.200 -0.300 0.000 2.072 180 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 180 E C 1.871 178.399 176.600 -0.120 0.000 0.985 180 E CA 1.349 57.594 56.400 -0.258 0.000 0.801 180 E CB -0.262 29.417 29.700 -0.035 0.000 0.750 180 E HN 0.166 nan 8.360 nan 0.000 0.452 181 A N 0.816 123.592 122.820 -0.074 0.000 1.969 181 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 181 A C 1.979 179.495 177.584 -0.113 0.000 1.169 181 A CA 1.559 53.553 52.037 -0.072 0.000 0.635 181 A CB -0.390 18.474 19.000 -0.227 0.000 0.810 181 A HN 0.175 nan 8.150 nan 0.000 0.445 182 K N -0.827 119.479 120.400 -0.157 0.000 2.283 182 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 182 K C 1.222 177.815 176.600 -0.011 0.000 1.048 182 K CA 1.435 57.654 56.287 -0.114 0.000 0.948 182 K CB -0.218 32.197 32.500 -0.143 0.000 0.742 182 K HN 1.006 nan 8.250 nan 0.000 0.458 183 H N -1.777 117.261 119.070 -0.054 0.000 2.785 183 H HA 0.207 4.762 4.556 -0.001 0.000 0.268 183 H C 0.510 175.799 175.328 -0.066 0.000 1.153 183 H CA -0.884 55.115 56.048 -0.081 0.000 1.111 183 H CB -0.234 29.451 29.762 -0.128 0.000 1.633 183 H HN 0.100 nan 8.280 nan 0.000 0.576 184 C N 1.137 120.624 119.300 0.311 0.000 2.500 184 C HA 0.259 4.718 4.460 -0.002 0.000 0.367 184 C C 1.349 176.438 174.990 0.165 0.000 1.283 184 C CA -0.130 59.075 59.018 0.312 0.000 2.456 184 C CB 1.724 29.675 27.740 0.351 0.000 2.457 184 C HN 0.673 nan 8.230 nan 0.000 0.632 185 D N 0.285 120.779 120.400 0.157 0.000 2.407 185 D HA 0.368 5.007 4.640 -0.002 0.000 0.208 185 D C 0.201 176.559 176.300 0.095 0.000 1.083 185 D CA 0.518 54.574 54.000 0.094 0.000 0.844 185 D CB 0.106 40.947 40.800 0.069 0.000 0.967 185 D HN 1.059 nan 8.370 nan 0.000 0.506 186 A N -0.128 122.771 122.820 0.131 0.000 2.488 186 A HA 0.571 4.890 4.320 -0.002 0.000 0.295 186 A C -2.090 175.606 177.584 0.187 0.000 1.045 186 A CA -0.829 51.283 52.037 0.125 0.000 0.703 186 A CB 1.100 20.145 19.000 0.076 0.000 1.271 186 A HN 0.102 nan 8.150 nan 0.000 0.400 187 F N 2.906 122.878 119.950 0.036 0.000 2.445 187 F HA 0.702 5.228 4.527 -0.002 0.000 0.348 187 F C -0.364 175.496 175.800 0.100 0.000 1.125 187 F CA -0.584 57.446 58.000 0.050 0.000 0.983 187 F CB 1.632 40.635 39.000 0.004 0.000 1.198 187 F HN 0.618 nan 8.300 nan 0.000 0.436 188 M N 7.531 126.954 119.600 -0.296 0.000 2.181 188 M HA 0.595 5.074 4.480 -0.002 0.000 0.323 188 M C -1.864 174.287 176.300 -0.248 0.000 1.004 188 M CA -0.613 54.597 55.300 -0.150 0.000 0.941 188 M CB 1.276 33.816 32.600 -0.099 0.000 1.579 188 M HN 0.320 nan 8.290 nan 0.000 0.427 189 V N 5.526 125.391 119.914 -0.081 0.000 2.509 189 V HA 0.555 4.674 4.120 -0.002 0.000 0.284 189 V C -0.592 175.461 176.094 -0.069 0.000 1.047 189 V CA -0.524 61.767 62.300 -0.015 0.000 0.952 189 V CB 1.644 33.498 31.823 0.050 0.000 0.988 189 V HN 0.694 nan 8.190 nan 0.000 0.469 190 V N 3.324 123.210 119.914 -0.047 0.000 2.532 190 V HA 0.684 4.803 4.120 -0.002 0.000 0.294 190 V C 0.580 176.626 176.094 -0.079 0.000 1.036 190 V CA 0.189 62.438 62.300 -0.086 0.000 0.876 190 V CB 1.200 32.957 31.823 -0.110 0.000 1.012 190 V HN 1.162 nan 8.190 nan 0.000 0.432 191 G N 3.508 112.263 108.800 -0.075 0.000 2.182 191 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.248 191 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.248 191 G C 0.027 174.909 174.900 -0.029 0.000 1.042 191 G CA 0.615 45.672 45.100 -0.070 0.000 0.775 191 G HN 1.214 nan 8.290 nan 0.000 0.501 192 S N -1.442 114.272 115.700 0.022 0.000 2.541 192 S HA 0.726 5.195 4.470 -0.002 0.000 0.280 192 S C 0.795 175.439 174.600 0.073 0.000 1.112 192 S CA 0.507 58.764 58.200 0.096 0.000 0.925 192 S CB 1.884 65.256 63.200 0.286 0.000 1.067 192 S HN 0.522 nan 8.310 nan 0.000 0.479 193 S N 3.194 118.943 115.700 0.081 0.000 2.597 193 S HA 0.310 4.779 4.470 -0.002 0.000 0.224 193 S C 0.253 174.904 174.600 0.085 0.000 0.955 193 S CA -0.310 57.928 58.200 0.064 0.000 0.933 193 S CB -0.852 62.386 63.200 0.063 0.000 0.788 193 S HN 0.774 nan 8.310 nan 0.000 0.488 194 L N 0.638 121.927 121.223 0.110 0.000 3.713 194 L HA -0.211 4.128 4.340 -0.002 0.000 0.499 194 L C 0.629 177.558 176.870 0.098 0.000 1.281 194 L CA -0.339 54.554 54.840 0.089 0.000 0.796 194 L CB -2.018 40.088 42.059 0.079 0.000 1.535 194 L HN 0.195 nan 8.230 nan 0.000 0.851 195 V N -1.232 118.756 119.914 0.122 0.000 2.854 195 V HA 0.081 4.200 4.120 -0.002 0.000 0.236 195 V C 1.109 177.298 176.094 0.159 0.000 1.157 195 V CA 0.688 63.068 62.300 0.133 0.000 1.187 195 V CB 1.079 32.983 31.823 0.136 0.000 0.949 195 V HN 0.246 nan 8.190 nan 0.000 0.488 196 V N 1.866 121.891 119.914 0.184 0.000 2.446 196 V HA 0.079 4.198 4.120 -0.002 0.000 0.276 196 V C 0.090 176.311 176.094 0.213 0.000 1.030 196 V CA -0.262 62.174 62.300 0.227 0.000 1.033 196 V CB -0.315 31.662 31.823 0.257 0.000 0.993 196 V HN 0.474 nan 8.190 nan 0.000 0.477 197 Y N 9.731 130.108 120.300 0.129 0.000 2.895 197 Y HA 0.060 4.609 4.550 -0.001 0.000 0.334 197 Y C -1.094 174.872 175.900 0.111 0.000 1.261 197 Y CA -1.173 56.986 58.100 0.098 0.000 1.560 197 Y CB 0.778 39.290 38.460 0.087 0.000 1.253 197 Y HN 0.516 nan 8.280 nan 0.000 0.582 198 P HA 0.160 nan 4.420 nan 0.000 0.259 198 P C 0.421 177.446 177.300 -0.459 0.000 1.530 198 P CA 0.729 63.252 63.100 -0.962 0.000 1.022 198 P CB 0.101 31.208 31.700 -0.987 0.000 1.514 199 A N 1.318 123.978 122.820 -0.266 0.000 1.986 199 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 199 A C 2.263 179.679 177.584 -0.281 0.000 1.171 199 A CA 2.096 53.886 52.037 -0.410 0.000 0.640 199 A CB -1.176 17.786 19.000 -0.062 0.000 0.811 199 A HN 0.315 nan 8.150 nan 0.000 0.451 200 A N -1.168 121.587 122.820 -0.108 0.000 2.072 200 A HA 0.141 4.460 4.320 -0.002 0.000 0.216 200 A C 1.811 179.438 177.584 0.071 0.000 1.156 200 A CA 1.467 53.518 52.037 0.024 0.000 0.701 200 A CB -0.145 18.912 19.000 0.095 0.000 0.816 200 A HN 0.465 nan 8.150 nan 0.000 0.458 201 E N -0.629 119.525 120.200 -0.076 0.000 2.166 201 E HA 0.072 4.421 4.350 -0.002 0.000 0.192 201 E C 1.635 178.148 176.600 -0.145 0.000 0.967 201 E CA 0.150 56.519 56.400 -0.052 0.000 0.840 201 E CB -0.256 29.366 29.700 -0.130 0.000 0.795 201 E HN 0.333 nan 8.360 nan 0.000 0.470 202 L N 1.079 122.124 121.223 -0.298 0.000 2.013 202 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 202 L C -0.854 175.618 176.870 -0.664 0.000 1.073 202 L CA 2.082 56.673 54.840 -0.415 0.000 0.753 202 L CB -1.504 40.323 42.059 -0.386 0.000 0.890 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.176 nan 4.420 nan 0.000 0.218 203 P C 1.313 178.179 177.300 -0.724 0.000 1.148 203 P CA 1.364 63.988 63.100 -0.793 0.000 0.822 203 P CB -0.082 31.318 31.700 -0.500 0.000 0.784 204 Y N -1.091 118.980 120.300 -0.383 0.000 2.263 204 Y HA -0.068 4.481 4.550 -0.002 0.000 0.292 204 Y C 2.269 178.001 175.900 -0.280 0.000 1.130 204 Y CA 0.906 58.833 58.100 -0.289 0.000 1.179 204 Y CB -0.983 37.357 38.460 -0.200 0.000 0.998 204 Y HN -0.101 nan 8.280 nan 0.000 0.532 205 I N -0.802 119.662 120.570 -0.178 0.000 2.252 205 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 205 I C 2.510 178.473 176.117 -0.258 0.000 1.102 205 I CA 1.122 62.304 61.300 -0.196 0.000 1.385 205 I CB -0.512 37.358 38.000 -0.218 0.000 1.064 205 I HN 0.173 nan 8.210 nan 0.000 0.414 206 A N 0.671 123.233 122.820 -0.430 0.000 1.898 206 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 206 A C 2.360 179.786 177.584 -0.263 0.000 1.181 206 A CA 1.711 53.509 52.037 -0.399 0.000 0.620 206 A CB -0.436 18.124 19.000 -0.733 0.000 0.819 206 A HN 0.312 nan 8.150 nan 0.000 0.442 207 K N 0.098 120.315 120.400 -0.304 0.000 2.026 207 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 207 K C 2.160 178.681 176.600 -0.132 0.000 1.048 207 K CA 1.764 57.919 56.287 -0.220 0.000 0.929 207 K CB -0.191 32.144 32.500 -0.275 0.000 0.713 207 K HN 0.427 nan 8.250 nan 0.000 0.439 208 K N 0.109 120.441 120.400 -0.113 0.000 2.103 208 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 208 K C 1.601 178.160 176.600 -0.069 0.000 1.048 208 K CA 1.425 57.669 56.287 -0.073 0.000 0.930 208 K CB -0.171 32.291 32.500 -0.063 0.000 0.716 208 K HN 0.232 nan 8.250 nan 0.000 0.444 209 A N 0.049 122.819 122.820 -0.083 0.000 2.235 209 A HA 0.159 4.478 4.320 -0.002 0.000 0.208 209 A C 1.342 178.899 177.584 -0.044 0.000 1.172 209 A CA 0.945 52.946 52.037 -0.060 0.000 0.786 209 A CB -0.434 18.530 19.000 -0.061 0.000 0.804 209 A HN 0.617 nan 8.150 nan 0.000 0.479 210 G N -2.247 106.521 108.800 -0.052 0.000 2.141 210 G HA2 0.109 4.068 3.960 -0.002 0.000 0.231 210 G HA3 0.109 4.068 3.960 -0.002 0.000 0.231 210 G C 0.408 175.293 174.900 -0.025 0.000 0.984 210 G CA 0.259 45.337 45.100 -0.037 0.000 0.660 210 G HN 1.545 nan 8.290 nan 0.000 0.525 211 A N 0.051 122.854 122.820 -0.028 0.000 2.386 211 A HA 0.616 4.935 4.320 -0.002 0.000 0.248 211 A C 0.718 178.305 177.584 0.005 0.000 1.082 211 A CA 0.081 52.124 52.037 0.009 0.000 0.789 211 A CB 0.499 19.525 19.000 0.044 0.000 1.025 211 A HN 0.183 nan 8.150 nan 0.000 0.490 212 K N 1.427 121.849 120.400 0.037 0.000 2.218 212 K HA 0.354 4.673 4.320 -0.002 0.000 0.276 212 K C -0.453 176.192 176.600 0.075 0.000 1.022 212 K CA 0.104 56.414 56.287 0.038 0.000 0.946 212 K CB 0.901 33.427 32.500 0.043 0.000 1.000 212 K HN 0.665 nan 8.250 nan 0.000 0.468 213 M N 4.505 124.147 119.600 0.071 0.000 2.294 213 M HA 0.492 4.971 4.480 -0.002 0.000 0.335 213 M C -0.136 176.353 176.300 0.315 0.000 1.079 213 M CA -0.587 54.814 55.300 0.168 0.000 0.982 213 M CB 0.979 33.525 32.600 -0.090 0.000 1.651 213 M HN 0.366 nan 8.290 nan 0.000 0.437 214 I N 3.618 124.414 120.570 0.377 0.000 2.582 214 I HA 0.590 4.759 4.170 -0.002 0.000 0.292 214 I C -1.018 175.137 176.117 0.064 0.000 1.066 214 I CA -0.749 60.674 61.300 0.205 0.000 1.053 214 I CB 3.062 41.107 38.000 0.074 0.000 1.241 214 I HN 0.687 nan 8.210 nan 0.000 0.421 215 I N 6.268 126.714 120.570 -0.207 0.000 2.533 215 I HA 0.549 4.718 4.170 -0.002 0.000 0.290 215 I C -1.565 174.399 176.117 -0.255 0.000 1.056 215 I CA -0.593 60.438 61.300 -0.448 0.000 1.057 215 I CB 1.855 39.185 38.000 -1.116 0.000 1.240 215 I HN 0.227 nan 8.210 nan 0.000 0.423 216 V N 6.856 126.655 119.914 -0.191 0.000 2.407 216 V HA 0.609 4.728 4.120 -0.002 0.000 0.291 216 V C -0.660 175.359 176.094 -0.126 0.000 1.018 216 V CA -0.471 61.749 62.300 -0.133 0.000 0.842 216 V CB 1.533 33.294 31.823 -0.103 0.000 0.996 216 V HN 0.809 nan 8.190 nan 0.000 0.426 217 N N 2.656 121.289 118.700 -0.112 0.000 2.823 217 N HA 0.652 5.391 4.740 -0.002 0.000 0.251 217 N C 0.495 175.963 175.510 -0.070 0.000 1.392 217 N CA 0.089 53.085 53.050 -0.090 0.000 0.864 217 N CB 2.105 40.535 38.487 -0.095 0.000 1.481 217 N HN 0.477 nan 8.380 nan 0.000 0.508 218 A N 0.380 123.167 122.820 -0.055 0.000 2.016 218 A HA 0.084 4.403 4.320 -0.002 0.000 0.217 218 A C 0.253 177.816 177.584 -0.034 0.000 1.162 218 A CA 1.228 53.239 52.037 -0.044 0.000 0.662 218 A CB -0.551 18.426 19.000 -0.039 0.000 0.812 218 A HN 0.703 nan 8.150 nan 0.000 0.450 219 E N -0.334 119.848 120.200 -0.031 0.000 2.369 219 E HA 0.551 4.900 4.350 -0.002 0.000 0.270 219 E C -3.140 173.444 176.600 -0.027 0.000 0.909 219 E CA -2.660 53.728 56.400 -0.020 0.000 0.775 219 E CB 1.717 31.414 29.700 -0.004 0.000 1.270 219 E HN 0.001 nan 8.360 nan 0.000 0.445 220 P HA 0.038 nan 4.420 nan 0.000 0.272 220 P C -0.341 176.956 177.300 -0.005 0.000 1.230 220 P CA -0.037 63.051 63.100 -0.020 0.000 0.788 220 P CB 0.989 32.686 31.700 -0.005 0.000 0.949 221 T N -2.528 112.024 114.554 -0.003 0.000 2.926 221 T HA 0.334 4.683 4.350 -0.002 0.000 0.289 221 T C 1.207 175.943 174.700 0.061 0.000 1.054 221 T CA -0.906 61.211 62.100 0.028 0.000 1.015 221 T CB 1.160 70.040 68.868 0.021 0.000 1.167 221 T HN 0.362 nan 8.240 nan 0.000 0.526 222 M N 0.779 120.429 119.600 0.083 0.000 2.279 222 M HA 0.058 4.537 4.480 -0.002 0.000 0.264 222 M C 1.887 178.270 176.300 0.139 0.000 1.062 222 M CA 1.903 57.263 55.300 0.100 0.000 1.099 222 M CB -0.553 32.108 32.600 0.102 0.000 1.394 222 M HN 0.854 nan 8.290 nan 0.000 0.426 223 A N -0.784 122.140 122.820 0.173 0.000 2.238 223 A HA -0.009 4.310 4.320 -0.002 0.000 0.210 223 A C 1.233 178.986 177.584 0.282 0.000 1.179 223 A CA 0.569 52.738 52.037 0.221 0.000 0.827 223 A CB -0.408 18.719 19.000 0.212 0.000 0.856 223 A HN 0.451 nan 8.150 nan 0.000 0.488 224 D N 1.083 121.614 120.400 0.218 0.000 2.248 224 D HA -0.201 4.438 4.640 -0.002 0.000 0.189 224 D C -0.575 175.874 176.300 0.248 0.000 1.011 224 D CA 2.149 56.269 54.000 0.201 0.000 0.868 224 D CB -1.624 39.215 40.800 0.065 0.000 0.931 224 D HN 0.299 nan 8.370 nan 0.000 0.449 225 P HA -0.142 nan 4.420 nan 0.000 0.218 225 P C 1.763 179.109 177.300 0.077 0.000 1.150 225 P CA 1.108 64.270 63.100 0.103 0.000 0.841 225 P CB -0.267 31.482 31.700 0.082 0.000 0.784 226 I N -6.713 113.876 120.570 0.032 0.000 3.428 226 I HA 0.103 4.272 4.170 -0.002 0.000 0.286 226 I C 0.317 176.296 176.117 -0.230 0.000 1.287 226 I CA 0.192 61.410 61.300 -0.136 0.000 1.396 226 I CB -0.488 37.321 38.000 -0.318 0.000 1.062 226 I HN -0.305 nan 8.210 nan 0.000 0.471 227 F N 2.344 122.254 119.950 -0.067 0.000 2.389 227 F HA 0.211 4.737 4.527 -0.002 0.000 0.337 227 F C 1.459 177.245 175.800 -0.024 0.000 1.112 227 F CA -0.183 57.790 58.000 -0.045 0.000 1.192 227 F CB 0.548 39.529 39.000 -0.032 0.000 1.185 227 F HN -0.031 nan 8.300 nan 0.000 0.552 228 D N 0.881 121.371 120.400 0.150 0.000 2.234 228 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 228 D C -0.061 176.295 176.300 0.093 0.000 0.962 228 D CA 1.225 55.278 54.000 0.087 0.000 0.855 228 D CB 0.471 41.305 40.800 0.056 0.000 0.951 228 D HN 0.038 nan 8.370 nan 0.000 0.500 229 V N 1.096 121.085 119.914 0.125 0.000 2.623 229 V HA 0.261 4.380 4.120 -0.002 0.000 0.304 229 V C -0.523 175.595 176.094 0.041 0.000 1.054 229 V CA -0.834 61.508 62.300 0.069 0.000 0.882 229 V CB 2.566 34.417 31.823 0.047 0.000 1.002 229 V HN -0.183 nan 8.190 nan 0.000 0.424 230 K N 5.262 125.664 120.400 0.004 0.000 2.376 230 K HA 0.756 5.075 4.320 -0.002 0.000 0.257 230 K C -1.324 175.245 176.600 -0.053 0.000 0.939 230 K CA -0.437 55.818 56.287 -0.053 0.000 0.809 230 K CB 2.427 34.906 32.500 -0.035 0.000 1.121 230 K HN 0.534 nan 8.250 nan 0.000 0.425 231 I N 4.240 124.762 120.570 -0.079 0.000 2.447 231 I HA 0.314 4.483 4.170 -0.002 0.000 0.287 231 I C -0.643 175.432 176.117 -0.070 0.000 1.023 231 I CA -0.881 60.382 61.300 -0.062 0.000 1.083 231 I CB 1.452 39.418 38.000 -0.058 0.000 1.245 231 I HN 0.392 nan 8.210 nan 0.000 0.434 232 I N 5.266 125.804 120.570 -0.053 0.000 2.331 232 I HA 0.715 4.884 4.170 -0.002 0.000 0.292 232 I C 0.653 176.742 176.117 -0.046 0.000 0.998 232 I CA 0.209 61.479 61.300 -0.050 0.000 1.267 232 I CB 0.656 38.634 38.000 -0.037 0.000 1.386 232 I HN 0.823 nan 8.210 nan 0.000 0.476 233 G N 6.658 115.427 108.800 -0.050 0.000 2.324 233 G HA2 0.131 4.090 3.960 -0.002 0.000 0.293 233 G HA3 0.131 4.090 3.960 -0.002 0.000 0.293 233 G C -1.369 173.498 174.900 -0.056 0.000 1.297 233 G CA -0.942 44.129 45.100 -0.048 0.000 0.853 233 G HN 0.386 nan 8.290 nan 0.000 0.535 234 K N 0.575 120.941 120.400 -0.056 0.000 2.234 234 K HA 0.531 4.850 4.320 -0.002 0.000 0.282 234 K C 1.342 177.897 176.600 -0.074 0.000 1.039 234 K CA 0.144 56.392 56.287 -0.065 0.000 0.928 234 K CB 1.883 34.346 32.500 -0.061 0.000 1.039 234 K HN 0.656 nan 8.250 nan 0.000 0.470 235 A N 3.539 126.304 122.820 -0.092 0.000 1.917 235 A HA -0.182 4.138 4.320 -0.002 0.000 0.219 235 A C 2.122 179.645 177.584 -0.101 0.000 1.182 235 A CA 2.265 54.237 52.037 -0.109 0.000 0.633 235 A CB -1.067 17.844 19.000 -0.148 0.000 0.819 235 A HN 0.963 nan 8.150 nan 0.000 0.448 236 G N -0.750 107.992 108.800 -0.097 0.000 2.450 236 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 236 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 236 G C 1.414 176.284 174.900 -0.049 0.000 1.130 236 G CA 1.050 46.106 45.100 -0.073 0.000 0.760 236 G HN 0.714 nan 8.290 nan 0.000 0.557 237 E N -0.364 119.806 120.200 -0.050 0.000 2.216 237 E HA 0.068 4.417 4.350 -0.002 0.000 0.192 237 E C 2.601 179.178 176.600 -0.038 0.000 0.973 237 E CA 0.212 56.589 56.400 -0.039 0.000 0.851 237 E CB 0.175 29.852 29.700 -0.038 0.000 0.804 237 E HN 0.317 nan 8.360 nan 0.000 0.477 238 V N 1.837 121.723 119.914 -0.046 0.000 2.302 238 V HA -0.176 3.943 4.120 -0.002 0.000 0.243 238 V C 2.289 178.358 176.094 -0.041 0.000 1.036 238 V CA 0.945 63.219 62.300 -0.044 0.000 1.020 238 V CB -0.301 31.491 31.823 -0.052 0.000 0.657 238 V HN 0.278 nan 8.190 nan 0.000 0.453 239 L N 0.814 122.007 121.223 -0.050 0.000 2.043 239 L HA -0.122 4.218 4.340 -0.002 0.000 0.212 239 L C 0.358 177.213 176.870 -0.026 0.000 1.075 239 L CA 2.603 57.416 54.840 -0.044 0.000 0.752 239 L CB -2.515 39.508 42.059 -0.059 0.000 0.891 239 L HN 0.363 nan 8.230 nan 0.000 0.432 240 P HA -0.167 nan 4.420 nan 0.000 0.218 240 P C 1.404 178.697 177.300 -0.012 0.000 1.149 240 P CA 1.343 64.439 63.100 -0.007 0.000 0.817 240 P CB -0.044 31.654 31.700 -0.003 0.000 0.785 241 K N -0.423 119.967 120.400 -0.017 0.000 2.148 241 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 241 K C 2.317 178.908 176.600 -0.016 0.000 1.050 241 K CA 0.934 57.212 56.287 -0.016 0.000 0.942 241 K CB -0.431 32.057 32.500 -0.019 0.000 0.724 241 K HN 0.168 nan 8.250 nan 0.000 0.446 242 I N 0.591 121.150 120.570 -0.018 0.000 2.202 242 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 242 I C 2.166 178.275 176.117 -0.013 0.000 1.091 242 I CA 1.025 62.315 61.300 -0.017 0.000 1.368 242 I CB -0.191 37.796 38.000 -0.022 0.000 1.058 242 I HN -0.075 nan 8.210 nan 0.000 0.410 243 V N 0.608 120.515 119.914 -0.011 0.000 2.343 243 V HA -0.245 3.875 4.120 -0.002 0.000 0.247 243 V C 2.472 178.563 176.094 -0.006 0.000 1.051 243 V CA 1.671 63.966 62.300 -0.007 0.000 1.036 243 V CB -0.633 31.189 31.823 -0.002 0.000 0.654 243 V HN 0.396 nan 8.190 nan 0.000 0.451 244 E N -0.164 120.032 120.200 -0.007 0.000 2.110 244 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 244 E C 2.186 178.782 176.600 -0.007 0.000 0.988 244 E CA 1.249 57.644 56.400 -0.008 0.000 0.804 244 E CB -0.180 29.515 29.700 -0.009 0.000 0.745 244 E HN 0.641 nan 8.360 nan 0.000 0.458 245 E N 0.626 120.821 120.200 -0.008 0.000 2.047 245 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 245 E C 2.106 178.703 176.600 -0.005 0.000 0.987 245 E CA 0.784 57.181 56.400 -0.007 0.000 0.799 245 E CB -0.186 29.510 29.700 -0.007 0.000 0.752 245 E HN 0.008 nan 8.360 nan 0.000 0.449 246 V N 1.046 120.956 119.914 -0.005 0.000 2.392 246 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 246 V C 2.218 178.310 176.094 -0.004 0.000 1.059 246 V CA 2.177 64.474 62.300 -0.004 0.000 1.051 246 V CB -0.454 31.366 31.823 -0.005 0.000 0.658 246 V HN 0.250 nan 8.190 nan 0.000 0.455 247 K N -0.319 120.078 120.400 -0.004 0.000 2.057 247 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 247 K C 2.428 179.026 176.600 -0.004 0.000 1.050 247 K CA 1.351 57.635 56.287 -0.004 0.000 0.935 247 K CB -0.229 32.268 32.500 -0.004 0.000 0.715 247 K HN 0.308 nan 8.250 nan 0.000 0.439 248 R N 1.180 121.677 120.500 -0.004 0.000 2.081 248 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 248 R C 2.216 178.514 176.300 -0.003 0.000 1.131 248 R CA 1.009 57.107 56.100 -0.004 0.000 0.960 248 R CB -0.157 30.140 30.300 -0.005 0.000 0.856 248 R HN 0.126 nan 8.270 nan 0.000 0.436 249 L N 0.297 121.518 121.223 -0.003 0.000 1.994 249 L HA -0.152 4.188 4.340 -0.002 0.000 0.208 249 L C 2.487 179.357 176.870 -0.001 0.000 1.071 249 L CA 1.445 56.284 54.840 -0.002 0.000 0.745 249 L CB -0.350 41.708 42.059 -0.001 0.000 0.892 249 L HN 0.185 nan 8.230 nan 0.000 0.431 250 R N -0.844 119.655 120.500 -0.001 0.000 2.328 250 R HA -0.059 4.280 4.340 -0.002 0.000 0.207 250 R C 1.555 177.854 176.300 -0.001 0.000 1.056 250 R CA 0.636 56.736 56.100 -0.001 0.000 1.016 250 R CB -0.218 30.082 30.300 -0.001 0.000 0.872 250 R HN 0.148 nan 8.270 nan 0.000 0.471 251 S N 0.609 116.307 115.700 -0.002 0.000 2.602 251 S HA 0.119 4.589 4.470 -0.002 0.000 0.246 251 S C -0.389 174.210 174.600 -0.002 0.000 1.009 251 S CA -0.308 57.891 58.200 -0.002 0.000 1.052 251 S CB 0.049 63.247 63.200 -0.003 0.000 0.778 251 S HN 0.216 nan 8.310 nan 0.000 0.455 252 E N 0.000 120.199 120.200 -0.001 0.000 2.725 252 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 252 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 252 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440