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 1s7g_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 1.671 121.864 120.200 -0.011 0.000 2.373 2 E HA 0.050 4.399 4.350 -0.001 0.000 0.267 2 E C 0.087 176.682 176.600 -0.009 0.000 1.032 2 E CA 0.354 56.748 56.400 -0.011 0.000 0.889 2 E CB 0.991 30.683 29.700 -0.014 0.000 0.984 2 E HN 0.806 nan 8.360 nan 0.000 0.425 3 D N 3.078 123.474 120.400 -0.006 0.000 2.178 3 D HA -0.166 4.473 4.640 -0.001 0.000 0.202 3 D C 1.080 177.377 176.300 -0.004 0.000 0.974 3 D CA 1.427 55.425 54.000 -0.004 0.000 0.841 3 D CB 0.363 41.162 40.800 -0.002 0.000 0.953 3 D HN 0.499 nan 8.370 nan 0.000 0.478 4 E N -0.158 120.039 120.200 -0.005 0.000 2.150 4 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 4 E C 2.106 178.702 176.600 -0.007 0.000 0.985 4 E CA 0.587 56.984 56.400 -0.005 0.000 0.814 4 E CB -0.035 29.660 29.700 -0.009 0.000 0.752 4 E HN 0.436 nan 8.360 nan 0.000 0.466 5 I N 0.572 121.135 120.570 -0.011 0.000 2.179 5 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 5 I C 2.630 178.742 176.117 -0.009 0.000 1.088 5 I CA 0.902 62.194 61.300 -0.014 0.000 1.357 5 I CB -0.223 37.767 38.000 -0.016 0.000 1.051 5 I HN 0.080 nan 8.210 nan 0.000 0.409 6 R N 1.471 121.967 120.500 -0.007 0.000 2.091 6 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 6 R C 2.166 178.465 176.300 -0.001 0.000 1.136 6 R CA 1.518 57.615 56.100 -0.004 0.000 0.959 6 R CB -0.165 30.133 30.300 -0.004 0.000 0.856 6 R HN 0.302 nan 8.270 nan 0.000 0.437 7 K N -0.023 120.378 120.400 0.001 0.000 2.097 7 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 7 K C 2.052 178.657 176.600 0.009 0.000 1.049 7 K CA 1.227 57.517 56.287 0.006 0.000 0.933 7 K CB -0.316 32.190 32.500 0.009 0.000 0.717 7 K HN 0.195 nan 8.250 nan 0.000 0.442 8 A N 1.720 124.544 122.820 0.006 0.000 1.902 8 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 8 A C 2.462 180.048 177.584 0.003 0.000 1.181 8 A CA 2.003 54.044 52.037 0.007 0.000 0.623 8 A CB -0.591 18.407 19.000 -0.003 0.000 0.818 8 A HN 0.308 nan 8.150 nan 0.000 0.443 9 A N -0.717 122.103 122.820 -0.001 0.000 1.902 9 A HA 0.051 4.370 4.320 -0.001 0.000 0.217 9 A C 2.176 179.761 177.584 0.001 0.000 1.181 9 A CA 2.440 54.475 52.037 -0.003 0.000 0.623 9 A CB -1.152 17.845 19.000 -0.005 0.000 0.818 9 A HN 0.771 nan 8.150 nan 0.000 0.443 10 E N 0.103 120.305 120.200 0.003 0.000 2.118 10 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 10 E C 1.827 178.432 176.600 0.007 0.000 0.992 10 E CA 1.498 57.900 56.400 0.004 0.000 0.804 10 E CB -0.833 28.870 29.700 0.005 0.000 0.741 10 E HN 0.714 nan 8.360 nan 0.000 0.458 11 I N -0.148 120.429 120.570 0.011 0.000 2.202 11 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 11 I C 2.766 178.891 176.117 0.014 0.000 1.091 11 I CA 1.160 62.470 61.300 0.016 0.000 1.368 11 I CB -0.168 37.847 38.000 0.025 0.000 1.058 11 I HN 0.241 nan 8.210 nan 0.000 0.410 12 L N 0.537 121.766 121.223 0.010 0.000 2.046 12 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 12 L C 2.841 179.712 176.870 0.002 0.000 1.077 12 L CA 1.274 56.117 54.840 0.004 0.000 0.747 12 L CB -0.772 41.285 42.059 -0.004 0.000 0.896 12 L HN 0.226 nan 8.230 nan 0.000 0.432 13 A N -0.474 122.347 122.820 0.001 0.000 2.032 13 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 13 A C 2.021 179.606 177.584 0.003 0.000 1.165 13 A CA 1.579 53.616 52.037 0.001 0.000 0.645 13 A CB -0.219 18.782 19.000 0.000 0.000 0.807 13 A HN 0.210 nan 8.150 nan 0.000 0.453 14 K N 0.356 120.759 120.400 0.006 0.000 2.372 14 K HA 0.239 4.559 4.320 -0.001 0.000 0.200 14 K C -0.211 176.395 176.600 0.011 0.000 1.022 14 K CA 0.106 56.398 56.287 0.007 0.000 1.125 14 K CB 0.367 32.871 32.500 0.007 0.000 0.855 14 K HN 0.373 nan 8.250 nan 0.000 0.524 15 S N 1.096 116.804 115.700 0.013 0.000 2.608 15 S HA 0.291 4.760 4.470 -0.001 0.000 0.291 15 S C 0.843 175.453 174.600 0.017 0.000 1.146 15 S CA -0.697 57.516 58.200 0.020 0.000 1.043 15 S CB 1.481 64.695 63.200 0.025 0.000 1.037 15 S HN 0.251 nan 8.310 nan 0.000 0.520 16 K N 0.069 120.489 120.400 0.033 0.000 2.517 16 K HA 0.293 4.612 4.320 -0.001 0.000 0.210 16 K C -0.216 176.418 176.600 0.055 0.000 1.166 16 K CA -0.184 56.121 56.287 0.030 0.000 1.030 16 K CB 0.241 32.760 32.500 0.032 0.000 0.974 16 K HN 0.636 nan 8.250 nan 0.000 0.585 17 H N 0.972 120.024 119.070 -0.030 0.000 3.083 17 H HA 0.399 4.954 4.556 -0.001 0.000 0.217 17 H C -1.156 174.170 175.328 -0.002 0.000 1.397 17 H CA -0.346 55.679 56.048 -0.039 0.000 1.248 17 H CB 0.740 30.441 29.762 -0.102 0.000 2.199 17 H HN 0.382 nan 8.280 nan 0.000 0.521 18 A N 0.894 123.714 122.820 0.000 0.000 2.371 18 A HA 0.579 4.898 4.320 -0.001 0.000 0.257 18 A C -0.475 177.099 177.584 -0.017 0.000 1.089 18 A CA -0.305 51.743 52.037 0.018 0.000 0.794 18 A CB 0.643 19.635 19.000 -0.012 0.000 1.029 18 A HN 0.261 nan 8.150 nan 0.000 0.488 19 V N 2.457 122.375 119.914 0.007 0.000 2.656 19 V HA 0.443 4.562 4.120 -0.001 0.000 0.307 19 V C -0.485 175.458 176.094 -0.250 0.000 1.051 19 V CA -0.486 61.782 62.300 -0.053 0.000 0.893 19 V CB 1.830 33.722 31.823 0.114 0.000 0.999 19 V HN 0.664 nan 8.190 nan 0.000 0.426 20 V N 4.905 124.669 119.914 -0.250 0.000 2.417 20 V HA 0.475 4.594 4.120 -0.001 0.000 0.291 20 V C -0.743 175.178 176.094 -0.288 0.000 1.024 20 V CA -0.549 61.574 62.300 -0.296 0.000 0.861 20 V CB 1.584 33.275 31.823 -0.221 0.000 0.985 20 V HN 0.711 nan 8.190 nan 0.000 0.436 21 F N 4.803 124.474 119.950 -0.466 0.000 2.426 21 F HA 0.693 5.219 4.527 -0.002 0.000 0.348 21 F C 0.412 176.101 175.800 -0.186 0.000 1.124 21 F CA -0.162 57.657 58.000 -0.303 0.000 1.008 21 F CB 1.557 40.394 39.000 -0.272 0.000 1.139 21 F HN 0.602 nan 8.300 nan 0.000 0.452 22 T N 2.377 116.501 114.554 -0.716 0.000 2.885 22 T HA 0.877 5.226 4.350 -0.001 0.000 0.285 22 T C -0.090 174.293 174.700 -0.528 0.000 1.019 22 T CA -0.539 61.306 62.100 -0.425 0.000 1.010 22 T CB 1.587 70.379 68.868 -0.127 0.000 1.022 22 T HN 0.808 nan 8.240 nan 0.000 0.466 23 G N -0.090 108.558 108.800 -0.254 0.000 3.075 23 G HA2 0.619 4.578 3.960 -0.001 0.000 0.253 23 G HA3 0.619 4.578 3.960 -0.001 0.000 0.253 23 G C 1.006 175.818 174.900 -0.146 0.000 1.353 23 G CA -0.491 44.504 45.100 -0.175 0.000 1.051 23 G HN 1.025 nan 8.290 nan 0.000 0.553 24 A N -0.898 121.842 122.820 -0.133 0.000 2.070 24 A HA 0.113 4.432 4.320 -0.001 0.000 0.220 24 A C 2.454 179.965 177.584 -0.122 0.000 1.159 24 A CA 2.275 54.220 52.037 -0.153 0.000 0.656 24 A CB -0.915 17.963 19.000 -0.202 0.000 0.800 24 A HN 1.156 nan 8.150 nan 0.000 0.453 25 G N -0.292 108.449 108.800 -0.099 0.000 2.448 25 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.219 25 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.219 25 G C 1.419 176.244 174.900 -0.126 0.000 1.127 25 G CA 0.958 46.002 45.100 -0.094 0.000 0.766 25 G HN 0.546 nan 8.290 nan 0.000 0.552 26 I N 0.250 120.725 120.570 -0.158 0.000 3.111 26 I HA 0.018 4.187 4.170 -0.001 0.000 0.272 26 I C 1.707 177.672 176.117 -0.253 0.000 1.268 26 I CA 0.545 61.698 61.300 -0.244 0.000 1.467 26 I CB 0.308 38.126 38.000 -0.303 0.000 1.087 26 I HN 0.068 nan 8.210 nan 0.000 0.467 27 S N 0.049 115.673 115.700 -0.127 0.000 2.540 27 S HA 0.291 4.760 4.470 -0.001 0.000 0.222 27 S C 1.885 176.438 174.600 -0.077 0.000 1.008 27 S CA 0.425 58.604 58.200 -0.035 0.000 0.939 27 S CB 0.578 63.745 63.200 -0.054 0.000 0.865 27 S HN 0.507 nan 8.310 nan 0.000 0.499 28 A N 2.295 125.055 122.820 -0.100 0.000 1.917 28 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 28 A C 1.798 179.316 177.584 -0.110 0.000 1.182 28 A CA 1.485 53.458 52.037 -0.106 0.000 0.633 28 A CB -0.462 18.478 19.000 -0.099 0.000 0.819 28 A HN 0.509 nan 8.150 nan 0.000 0.448 29 E N -0.160 119.981 120.200 -0.098 0.000 2.478 29 E HA -0.024 4.325 4.350 -0.001 0.000 0.198 29 E C 1.548 178.094 176.600 -0.090 0.000 1.046 29 E CA 0.691 57.036 56.400 -0.092 0.000 0.870 29 E CB -0.009 29.642 29.700 -0.082 0.000 0.818 29 E HN 0.552 nan 8.360 nan 0.000 0.527 30 S N -0.993 114.655 115.700 -0.086 0.000 2.558 30 S HA 0.121 4.590 4.470 -0.001 0.000 0.217 30 S C 1.303 175.812 174.600 -0.152 0.000 0.975 30 S CA 0.537 58.667 58.200 -0.116 0.000 0.912 30 S CB 0.867 63.998 63.200 -0.115 0.000 0.776 30 S HN 0.499 nan 8.310 nan 0.000 0.526 31 G N 1.310 110.027 108.800 -0.138 0.000 2.184 31 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 31 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 31 G C 0.006 174.827 174.900 -0.132 0.000 0.995 31 G CA -0.520 44.492 45.100 -0.146 0.000 0.651 31 G HN 0.466 nan 8.290 nan 0.000 0.511 32 I N 3.649 124.146 120.570 -0.121 0.000 2.291 32 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 32 I C -1.642 174.418 176.117 -0.095 0.000 1.050 32 I CA -2.162 59.078 61.300 -0.101 0.000 1.245 32 I CB 1.212 39.146 38.000 -0.110 0.000 1.405 32 I HN -0.057 nan 8.210 nan 0.000 0.478 33 P HA 0.052 nan 4.420 nan 0.000 0.269 33 P C 0.140 177.461 177.300 0.035 0.000 1.209 33 P CA -0.085 62.994 63.100 -0.035 0.000 0.776 33 P CB 0.764 32.474 31.700 0.016 0.000 0.876 34 T N -0.833 113.745 114.554 0.041 0.000 2.729 34 T HA 0.246 4.595 4.350 -0.001 0.000 0.298 34 T C 0.908 175.809 174.700 0.335 0.000 1.013 34 T CA -0.206 61.924 62.100 0.050 0.000 0.957 34 T CB 0.039 68.924 68.868 0.027 0.000 1.130 34 T HN 0.357 nan 8.240 nan 0.000 0.526 35 F N -0.383 119.640 119.950 0.121 0.000 2.695 35 F HA 0.309 4.835 4.527 -0.001 0.000 0.303 35 F C 1.571 177.457 175.800 0.142 0.000 1.091 35 F CA -0.963 57.142 58.000 0.175 0.000 1.300 35 F CB 0.413 39.556 39.000 0.239 0.000 1.071 35 F HN 0.106 nan 8.300 nan 0.000 0.578 36 R N 0.369 121.037 120.500 0.281 0.000 2.758 36 R HA 0.479 4.818 4.340 -0.001 0.000 0.265 36 R C 0.727 177.109 176.300 0.136 0.000 1.016 36 R CA 0.293 56.503 56.100 0.183 0.000 1.040 36 R CB 0.921 31.304 30.300 0.138 0.000 1.152 36 R HN 0.283 nan 8.270 nan 0.000 0.503 37 G N 1.570 110.435 108.800 0.108 0.000 2.602 37 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.306 37 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.306 37 G C 0.834 175.792 174.900 0.097 0.000 1.301 37 G CA 0.825 45.976 45.100 0.085 0.000 0.974 37 G HN 0.711 nan 8.290 nan 0.000 0.547 38 E N 0.036 120.284 120.200 0.081 0.000 2.085 38 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 38 E C 2.126 178.815 176.600 0.147 0.000 0.994 38 E CA 1.349 57.807 56.400 0.098 0.000 0.801 38 E CB -0.184 29.552 29.700 0.060 0.000 0.743 38 E HN 0.510 nan 8.360 nan 0.000 0.453 39 D N -0.083 120.387 120.400 0.115 0.000 2.104 39 D HA -0.134 4.505 4.640 -0.001 0.000 0.194 39 D C 2.005 178.463 176.300 0.264 0.000 0.994 39 D CA 1.466 55.557 54.000 0.153 0.000 0.830 39 D CB -0.735 40.119 40.800 0.089 0.000 0.959 39 D HN 0.286 nan 8.370 nan 0.000 0.452 40 G N 0.491 109.427 108.800 0.226 0.000 2.422 40 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 40 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 40 G C 1.577 176.584 174.900 0.179 0.000 1.146 40 G CA 0.621 45.858 45.100 0.229 0.000 0.769 40 G HN 0.246 nan 8.290 nan 0.000 0.547 41 L N -0.755 120.566 121.223 0.163 0.000 2.056 41 L HA 0.145 4.484 4.340 -0.001 0.000 0.207 41 L C 2.390 179.339 176.870 0.132 0.000 1.078 41 L CA 1.462 56.374 54.840 0.120 0.000 0.749 41 L CB -0.607 41.516 42.059 0.107 0.000 0.901 41 L HN 0.446 nan 8.230 nan 0.000 0.433 42 W N 1.106 122.415 121.300 0.014 0.000 2.388 42 W HA -0.068 4.592 4.660 -0.001 0.000 0.294 42 W C 1.290 177.799 176.519 -0.016 0.000 1.212 42 W CA 0.615 57.958 57.345 -0.002 0.000 1.271 42 W CB -0.018 29.442 29.460 -0.001 0.000 1.126 42 W HN -0.118 nan 8.180 nan 0.000 0.535 43 R N 2.188 122.805 120.500 0.196 0.000 2.640 43 R HA 0.016 4.356 4.340 -0.001 0.000 0.270 43 R C 0.365 176.548 176.300 -0.193 0.000 1.024 43 R CA 0.196 56.297 56.100 0.001 0.000 1.085 43 R CB 0.326 30.726 30.300 0.167 0.000 0.963 43 R HN -0.039 nan 8.270 nan 0.000 0.426 44 K N 2.926 123.133 120.400 -0.322 0.000 2.295 44 K HA 0.072 4.391 4.320 -0.001 0.000 0.270 44 K C -0.540 175.925 176.600 -0.224 0.000 1.011 44 K CA 0.215 56.204 56.287 -0.496 0.000 0.953 44 K CB 0.421 32.424 32.500 -0.829 0.000 0.956 44 K HN 0.455 nan 8.250 nan 0.000 0.477 45 Y N -1.317 119.000 120.300 0.029 0.000 2.500 45 Y HA -0.348 4.202 4.550 -0.001 0.000 0.064 45 Y C 0.070 175.949 175.900 -0.034 0.000 1.696 45 Y CA 0.023 58.124 58.100 0.002 0.000 1.423 45 Y CB -0.535 37.928 38.460 0.005 0.000 2.068 45 Y HN 0.657 nan 8.280 nan 0.000 0.253 46 D N 1.509 121.946 120.400 0.062 0.000 2.274 46 D HA 0.372 5.011 4.640 -0.001 0.000 0.239 46 D C -1.899 174.223 176.300 -0.298 0.000 1.104 46 D CA -2.202 51.740 54.000 -0.097 0.000 0.840 46 D CB 1.611 42.348 40.800 -0.106 0.000 1.100 46 D HN 0.009 nan 8.370 nan 0.000 0.477 47 P HA -0.202 nan 4.420 nan 0.000 0.215 47 P C 0.635 177.591 177.300 -0.574 0.000 1.163 47 P CA 1.358 64.041 63.100 -0.695 0.000 0.894 47 P CB 0.171 31.490 31.700 -0.634 0.000 0.791 48 E N -0.908 118.852 120.200 -0.734 0.000 2.209 48 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 48 E C 1.883 178.262 176.600 -0.368 0.000 0.993 48 E CA 0.752 56.661 56.400 -0.819 0.000 0.819 48 E CB -0.235 29.015 29.700 -0.751 0.000 0.745 48 E HN 0.342 nan 8.360 nan 0.000 0.477 49 E N 0.064 120.083 120.200 -0.302 0.000 2.030 49 E HA -0.104 4.245 4.350 -0.001 0.000 0.189 49 E C 2.469 178.953 176.600 -0.192 0.000 0.974 49 E CA 1.284 57.560 56.400 -0.206 0.000 0.807 49 E CB -0.264 29.329 29.700 -0.179 0.000 0.771 49 E HN 0.283 nan 8.360 nan 0.000 0.451 50 V N -0.861 118.885 119.914 -0.281 0.000 2.591 50 V HA 0.155 4.275 4.120 -0.001 0.000 0.249 50 V C 1.774 177.834 176.094 -0.057 0.000 1.053 50 V CA 1.520 63.670 62.300 -0.250 0.000 1.068 50 V CB -0.606 30.966 31.823 -0.417 0.000 0.689 50 V HN 0.125 nan 8.190 nan 0.000 0.462 51 A N 1.172 123.929 122.820 -0.106 0.000 2.577 51 A HA 0.594 4.914 4.320 -0.001 0.000 0.280 51 A C 1.009 178.768 177.584 0.292 0.000 1.331 51 A CA 0.405 52.581 52.037 0.231 0.000 0.935 51 A CB -0.712 18.377 19.000 0.148 0.000 1.082 51 A HN 0.787 nan 8.150 nan 0.000 0.525 52 S N -1.182 114.615 115.700 0.161 0.000 2.722 52 S HA 0.503 4.972 4.470 -0.001 0.000 0.292 52 S C 0.975 175.585 174.600 0.017 0.000 1.135 52 S CA -0.291 57.985 58.200 0.127 0.000 1.003 52 S CB 0.755 63.996 63.200 0.068 0.000 1.067 52 S HN 0.366 nan 8.310 nan 0.000 0.546 53 I N 1.715 122.274 120.570 -0.019 0.000 2.286 53 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 53 I C 2.351 178.448 176.117 -0.033 0.000 1.115 53 I CA 2.254 63.515 61.300 -0.066 0.000 1.392 53 I CB -0.796 37.166 38.000 -0.064 0.000 1.065 53 I HN 0.875 nan 8.210 nan 0.000 0.418 54 S N -0.297 115.386 115.700 -0.028 0.000 2.414 54 S HA 0.047 4.517 4.470 -0.001 0.000 0.227 54 S C 2.223 176.789 174.600 -0.057 0.000 1.022 54 S CA 0.518 58.694 58.200 -0.042 0.000 0.958 54 S CB -1.432 61.748 63.200 -0.033 0.000 0.797 54 S HN 0.475 nan 8.310 nan 0.000 0.493 55 G N 0.923 109.697 108.800 -0.043 0.000 2.402 55 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 55 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 55 G C 1.171 176.031 174.900 -0.066 0.000 1.162 55 G CA 0.733 45.799 45.100 -0.058 0.000 0.777 55 G HN 0.512 nan 8.290 nan 0.000 0.539 56 F N 1.598 121.399 119.950 -0.248 0.000 2.102 56 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 56 F C 2.631 178.225 175.800 -0.342 0.000 1.105 56 F CA 1.838 59.591 58.000 -0.412 0.000 1.239 56 F CB -0.068 38.514 39.000 -0.696 0.000 0.991 56 F HN 0.032 nan 8.300 nan 0.000 0.474 57 K N 0.090 120.277 120.400 -0.356 0.000 2.057 57 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 57 K C 2.128 178.577 176.600 -0.251 0.000 1.050 57 K CA 1.781 57.757 56.287 -0.519 0.000 0.935 57 K CB -0.209 32.088 32.500 -0.339 0.000 0.715 57 K HN 0.400 nan 8.250 nan 0.000 0.439 58 R N -0.070 120.336 120.500 -0.156 0.000 2.161 58 R HA 0.033 4.373 4.340 -0.001 0.000 0.213 58 R C 0.709 176.949 176.300 -0.100 0.000 1.055 58 R CA 1.048 57.096 56.100 -0.087 0.000 0.996 58 R CB 0.059 30.318 30.300 -0.068 0.000 0.901 58 R HN -0.073 nan 8.270 nan 0.000 0.456 59 N N 0.476 119.093 118.700 -0.138 0.000 2.716 59 N HA 0.166 4.905 4.740 -0.001 0.000 0.245 59 N C -2.230 173.221 175.510 -0.099 0.000 1.495 59 N CA -1.948 51.036 53.050 -0.110 0.000 0.759 59 N CB 1.503 39.926 38.487 -0.108 0.000 1.261 59 N HN -0.050 nan 8.380 nan 0.000 0.515 60 P HA -0.167 nan 4.420 nan 0.000 0.216 60 P C 1.335 178.788 177.300 0.255 0.000 1.150 60 P CA 0.842 63.880 63.100 -0.104 0.000 0.837 60 P CB 0.721 32.322 31.700 -0.165 0.000 0.786 61 R N 0.690 121.301 120.500 0.185 0.000 2.091 61 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 61 R C 2.361 178.810 176.300 0.250 0.000 1.136 61 R CA 1.851 58.097 56.100 0.244 0.000 0.959 61 R CB -1.327 29.037 30.300 0.107 0.000 0.856 61 R HN 0.101 nan 8.270 nan 0.000 0.437 62 A N -0.461 122.428 122.820 0.114 0.000 1.929 62 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 62 A C 2.064 179.721 177.584 0.122 0.000 1.176 62 A CA 1.181 53.221 52.037 0.006 0.000 0.628 62 A CB -0.792 18.017 19.000 -0.319 0.000 0.816 62 A HN 0.507 nan 8.150 nan 0.000 0.444 63 F N -0.699 119.255 119.950 0.008 0.000 2.095 63 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 63 F C 1.950 177.841 175.800 0.152 0.000 1.104 63 F CA 1.804 59.817 58.000 0.022 0.000 1.232 63 F CB -0.476 38.480 39.000 -0.074 0.000 0.987 63 F HN 0.384 nan 8.300 nan 0.000 0.475 64 W N 0.851 122.332 121.300 0.302 0.000 2.402 64 W HA -0.070 4.589 4.660 -0.001 0.000 0.286 64 W C 2.579 179.210 176.519 0.186 0.000 1.221 64 W CA 1.118 58.609 57.345 0.242 0.000 1.257 64 W CB -0.459 29.271 29.460 0.450 0.000 1.120 64 W HN 0.137 nan 8.180 nan 0.000 0.551 65 E N 0.258 120.718 120.200 0.433 0.000 2.077 65 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 65 E C 1.980 178.765 176.600 0.308 0.000 0.989 65 E CA 1.475 58.090 56.400 0.358 0.000 0.800 65 E CB -0.465 29.473 29.700 0.396 0.000 0.746 65 E HN 0.283 nan 8.360 nan 0.000 0.452 66 F N 1.026 121.087 119.950 0.185 0.000 2.075 66 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 66 F C 2.412 178.234 175.800 0.037 0.000 1.113 66 F CA 1.850 59.930 58.000 0.133 0.000 1.218 66 F CB -0.357 38.703 39.000 0.101 0.000 0.984 66 F HN -0.036 nan 8.300 nan 0.000 0.472 67 S N 0.323 116.008 115.700 -0.026 0.000 2.383 67 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 67 S C 1.691 176.273 174.600 -0.030 0.000 1.030 67 S CA 1.470 59.594 58.200 -0.126 0.000 1.002 67 S CB -0.260 62.763 63.200 -0.296 0.000 0.829 67 S HN 0.325 nan 8.310 nan 0.000 0.467 68 M N 1.082 120.729 119.600 0.078 0.000 2.563 68 M HA 0.247 4.726 4.480 -0.001 0.000 0.231 68 M C 0.486 176.819 176.300 0.057 0.000 1.136 68 M CA 0.153 55.499 55.300 0.077 0.000 1.026 68 M CB -1.129 31.535 32.600 0.107 0.000 1.597 68 M HN 0.284 nan 8.290 nan 0.000 0.495 69 E N 1.748 121.961 120.200 0.021 0.000 2.366 69 E HA 0.102 4.451 4.350 -0.001 0.000 0.266 69 E C -0.553 176.112 176.600 0.108 0.000 1.015 69 E CA 0.226 56.671 56.400 0.076 0.000 0.906 69 E CB 0.698 30.424 29.700 0.043 0.000 0.979 69 E HN 0.061 nan 8.360 nan 0.000 0.443 70 M N 3.778 123.471 119.600 0.156 0.000 2.578 70 M HA 0.373 4.852 4.480 -0.001 0.000 0.321 70 M C -0.611 175.727 176.300 0.063 0.000 1.182 70 M CA -0.641 54.707 55.300 0.079 0.000 0.965 70 M CB 1.671 34.308 32.600 0.062 0.000 1.694 70 M HN 0.386 nan 8.290 nan 0.000 0.461 71 K N 1.627 121.920 120.400 -0.178 0.000 2.507 71 K HA 0.353 4.672 4.320 -0.001 0.000 0.252 71 K C -0.906 175.507 176.600 -0.312 0.000 0.943 71 K CA -0.108 55.888 56.287 -0.486 0.000 0.808 71 K CB 1.020 32.903 32.500 -1.029 0.000 1.142 71 K HN 0.685 nan 8.250 nan 0.000 0.426 72 D N 1.433 121.700 120.400 -0.221 0.000 2.911 72 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 72 D C -0.756 175.492 176.300 -0.086 0.000 1.041 72 D CA 1.317 55.231 54.000 -0.144 0.000 1.013 72 D CB -0.428 40.268 40.800 -0.174 0.000 1.093 72 D HN 0.656 nan 8.370 nan 0.000 0.431 73 K N -0.933 119.427 120.400 -0.067 0.000 2.555 73 K HA 0.505 4.824 4.320 -0.001 0.000 0.279 73 K C 0.650 177.270 176.600 0.032 0.000 0.986 73 K CA -0.775 55.491 56.287 -0.034 0.000 0.880 73 K CB 1.618 34.054 32.500 -0.107 0.000 1.474 73 K HN -0.203 nan 8.250 nan 0.000 0.433 74 L N 0.600 121.896 121.223 0.121 0.000 2.515 74 L HA 0.297 4.636 4.340 -0.001 0.000 0.223 74 L C 0.162 177.212 176.870 0.300 0.000 1.079 74 L CA 0.290 55.252 54.840 0.203 0.000 0.857 74 L CB 0.151 42.345 42.059 0.225 0.000 1.050 74 L HN 0.525 nan 8.230 nan 0.000 0.476 75 F N -1.670 118.284 119.950 0.005 0.000 2.619 75 F HA 0.806 5.332 4.527 -0.001 0.000 0.308 75 F C -0.648 175.144 175.800 -0.013 0.000 1.097 75 F CA -1.351 56.652 58.000 0.005 0.000 0.953 75 F CB 0.942 39.954 39.000 0.019 0.000 1.287 75 F HN -0.268 nan 8.300 nan 0.000 0.446 76 A N 2.595 125.349 122.820 -0.109 0.000 2.301 76 A HA 0.689 5.009 4.320 -0.001 0.000 0.298 76 A C -0.655 176.773 177.584 -0.260 0.000 1.185 76 A CA -0.379 51.515 52.037 -0.238 0.000 0.830 76 A CB 0.496 19.405 19.000 -0.153 0.000 1.112 76 A HN 0.899 nan 8.150 nan 0.000 0.508 77 E N 1.961 121.965 120.200 -0.327 0.000 2.408 77 E HA 0.560 4.909 4.350 -0.001 0.000 0.275 77 E C -3.072 173.368 176.600 -0.266 0.000 0.935 77 E CA -2.473 53.781 56.400 -0.243 0.000 0.775 77 E CB 0.956 30.536 29.700 -0.200 0.000 1.277 77 E HN 0.274 nan 8.360 nan 0.000 0.455 78 P HA -0.036 nan 4.420 nan 0.000 0.265 78 P C -0.986 176.251 177.300 -0.104 0.000 1.187 78 P CA 0.227 63.036 63.100 -0.485 0.000 0.766 78 P CB 0.301 31.540 31.700 -0.768 0.000 0.820 79 N N 3.000 121.789 118.700 0.149 0.000 2.563 79 N HA 0.389 5.129 4.740 -0.001 0.000 0.288 79 N C -2.232 173.393 175.510 0.191 0.000 1.246 79 N CA -2.113 51.025 53.050 0.147 0.000 0.946 79 N CB -0.629 37.898 38.487 0.066 0.000 1.213 79 N HN 0.033 nan 8.380 nan 0.000 0.578 80 P HA -0.182 nan 4.420 nan 0.000 0.217 80 P C 0.859 178.202 177.300 0.071 0.000 1.148 80 P CA 2.210 65.402 63.100 0.155 0.000 0.834 80 P CB -0.101 31.634 31.700 0.058 0.000 0.783 81 A N -0.830 121.954 122.820 -0.060 0.000 1.877 81 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 81 A C 1.903 179.373 177.584 -0.191 0.000 1.186 81 A CA 1.792 53.729 52.037 -0.166 0.000 0.620 81 A CB -1.813 17.010 19.000 -0.296 0.000 0.822 81 A HN 0.249 nan 8.150 nan 0.000 0.443 82 H N -2.165 116.810 119.070 -0.158 0.000 2.353 82 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 82 H C 1.845 177.057 175.328 -0.194 0.000 1.090 82 H CA 2.280 58.185 56.048 -0.237 0.000 1.327 82 H CB -0.351 29.133 29.762 -0.464 0.000 1.383 82 H HN 0.664 nan 8.280 nan 0.000 0.508 83 Y N 0.137 120.488 120.300 0.085 0.000 2.242 83 Y HA -0.170 4.380 4.550 -0.001 0.000 0.291 83 Y C 2.710 178.619 175.900 0.015 0.000 1.137 83 Y CA 0.431 58.554 58.100 0.040 0.000 1.181 83 Y CB -0.210 38.261 38.460 0.018 0.000 0.989 83 Y HN 0.262 nan 8.280 nan 0.000 0.527 84 A N 0.507 123.409 122.820 0.136 0.000 1.883 84 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 84 A C 2.162 179.766 177.584 0.032 0.000 1.186 84 A CA 1.899 53.972 52.037 0.061 0.000 0.624 84 A CB -1.062 17.948 19.000 0.017 0.000 0.822 84 A HN 0.498 nan 8.150 nan 0.000 0.444 85 I N -0.329 120.251 120.570 0.016 0.000 2.286 85 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 85 I C 2.889 179.011 176.117 0.008 0.000 1.115 85 I CA 0.975 62.273 61.300 -0.004 0.000 1.392 85 I CB -0.259 37.738 38.000 -0.006 0.000 1.065 85 I HN 0.363 nan 8.210 nan 0.000 0.418 86 A N 0.321 123.167 122.820 0.044 0.000 1.969 86 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 86 A C 2.205 179.815 177.584 0.043 0.000 1.169 86 A CA 1.829 53.894 52.037 0.046 0.000 0.635 86 A CB -0.432 18.616 19.000 0.081 0.000 0.810 86 A HN 0.411 nan 8.150 nan 0.000 0.445 87 E N 0.334 120.567 120.200 0.055 0.000 2.072 87 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 87 E C 1.764 178.371 176.600 0.012 0.000 0.985 87 E CA 1.051 57.474 56.400 0.038 0.000 0.801 87 E CB -0.425 29.301 29.700 0.042 0.000 0.750 87 E HN 0.569 nan 8.360 nan 0.000 0.452 88 L N 0.494 121.718 121.223 0.001 0.000 2.191 88 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 88 L C 2.582 179.436 176.870 -0.026 0.000 1.103 88 L CA 1.594 56.424 54.840 -0.016 0.000 0.769 88 L CB -0.352 41.691 42.059 -0.027 0.000 0.908 88 L HN 0.322 nan 8.230 nan 0.000 0.438 89 E N 0.274 120.459 120.200 -0.025 0.000 2.112 89 E HA -0.213 4.136 4.350 -0.001 0.000 0.190 89 E C 2.343 178.930 176.600 -0.022 0.000 0.979 89 E CA 0.466 56.844 56.400 -0.036 0.000 0.814 89 E CB 0.139 29.817 29.700 -0.037 0.000 0.762 89 E HN 0.271 nan 8.360 nan 0.000 0.460 90 R N 0.002 120.498 120.500 -0.007 0.000 2.120 90 R HA -0.057 4.282 4.340 -0.001 0.000 0.234 90 R C 1.928 178.225 176.300 -0.005 0.000 1.123 90 R CA 1.305 57.405 56.100 -0.001 0.000 0.975 90 R CB -0.032 30.274 30.300 0.010 0.000 0.866 90 R HN 0.243 nan 8.270 nan 0.000 0.446 91 M N -0.570 119.025 119.600 -0.008 0.000 2.659 91 M HA 0.113 4.592 4.480 -0.001 0.000 0.243 91 M C 0.874 177.166 176.300 -0.013 0.000 1.111 91 M CA 0.864 56.159 55.300 -0.008 0.000 1.070 91 M CB 0.786 33.381 32.600 -0.008 0.000 1.525 91 M HN 0.453 nan 8.290 nan 0.000 0.517 92 G N 0.703 109.491 108.800 -0.020 0.000 2.153 92 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.252 92 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.252 92 G C 0.552 175.432 174.900 -0.033 0.000 0.994 92 G CA 0.406 45.490 45.100 -0.025 0.000 0.698 92 G HN 0.532 nan 8.290 nan 0.000 0.521 93 I N -0.749 119.799 120.570 -0.037 0.000 2.681 93 I HA 0.117 4.286 4.170 -0.001 0.000 0.247 93 I C 1.347 177.424 176.117 -0.066 0.000 1.091 93 I CA 0.291 61.568 61.300 -0.038 0.000 1.442 93 I CB -0.037 37.948 38.000 -0.025 0.000 1.219 93 I HN 0.017 nan 8.210 nan 0.000 0.451 94 V N 3.067 122.936 119.914 -0.074 0.000 2.530 94 V HA 0.091 4.210 4.120 -0.001 0.000 0.282 94 V C 0.789 176.795 176.094 -0.147 0.000 1.048 94 V CA 0.028 62.267 62.300 -0.103 0.000 0.997 94 V CB 1.165 32.935 31.823 -0.088 0.000 0.987 94 V HN 0.269 nan 8.190 nan 0.000 0.477 95 K N 2.916 123.180 120.400 -0.227 0.000 2.373 95 K HA 0.544 4.864 4.320 -0.001 0.000 0.200 95 K C 0.109 176.602 176.600 -0.179 0.000 1.054 95 K CA 0.390 56.500 56.287 -0.296 0.000 1.065 95 K CB 1.424 33.474 32.500 -0.751 0.000 0.886 95 K HN 0.742 nan 8.250 nan 0.000 0.546 96 A N 0.270 123.013 122.820 -0.128 0.000 2.582 96 A HA 0.541 4.860 4.320 -0.001 0.000 0.297 96 A C -1.451 176.064 177.584 -0.115 0.000 1.059 96 A CA -0.585 51.405 52.037 -0.078 0.000 0.705 96 A CB 1.431 20.432 19.000 0.003 0.000 1.279 96 A HN -0.136 nan 8.150 nan 0.000 0.404 97 V N 2.780 122.602 119.914 -0.154 0.000 2.409 97 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 97 V C -0.453 175.512 176.094 -0.215 0.000 1.020 97 V CA -0.211 61.929 62.300 -0.266 0.000 0.848 97 V CB 1.405 32.948 31.823 -0.466 0.000 0.990 97 V HN 0.692 nan 8.190 nan 0.000 0.430 98 I N 4.144 124.601 120.570 -0.190 0.000 2.339 98 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 98 I C 0.100 175.992 176.117 -0.375 0.000 0.994 98 I CA 0.042 61.271 61.300 -0.117 0.000 1.191 98 I CB 1.909 40.007 38.000 0.164 0.000 1.343 98 I HN 0.611 nan 8.210 nan 0.000 0.458 99 T N 3.896 118.245 114.554 -0.342 0.000 2.896 99 T HA 0.329 4.678 4.350 -0.001 0.000 0.297 99 T C 0.019 174.494 174.700 -0.374 0.000 1.108 99 T CA -0.301 61.538 62.100 -0.434 0.000 1.004 99 T CB 1.949 70.700 68.868 -0.195 0.000 1.159 99 T HN 0.668 nan 8.240 nan 0.000 0.499 100 Q N 1.098 120.646 119.800 -0.420 0.000 2.217 100 Q HA 0.270 4.609 4.340 -0.001 0.000 0.217 100 Q C 0.119 176.004 176.000 -0.192 0.000 0.844 100 Q CA -0.123 55.415 55.803 -0.442 0.000 0.957 100 Q CB 0.465 28.947 28.738 -0.427 0.000 1.127 100 Q HN 0.594 nan 8.270 nan 0.000 0.503 101 N N 1.243 119.850 118.700 -0.155 0.000 2.525 101 N HA 0.157 4.897 4.740 -0.001 0.000 0.271 101 N C 0.618 176.089 175.510 -0.065 0.000 1.194 101 N CA -0.032 52.957 53.050 -0.102 0.000 0.964 101 N CB 0.813 39.234 38.487 -0.110 0.000 1.126 101 N HN 0.184 nan 8.380 nan 0.000 0.452 102 I N -1.760 118.769 120.570 -0.069 0.000 4.081 102 I HA 0.204 4.373 4.170 -0.001 0.000 0.333 102 I C 0.270 176.308 176.117 -0.132 0.000 1.413 102 I CA -0.238 61.023 61.300 -0.065 0.000 1.110 102 I CB 0.072 38.055 38.000 -0.030 0.000 1.082 102 I HN 0.371 nan 8.210 nan 0.000 0.402 103 D N 1.281 121.584 120.400 -0.161 0.000 2.363 103 D HA -0.079 4.560 4.640 -0.001 0.000 0.220 103 D C 1.358 177.512 176.300 -0.244 0.000 0.994 103 D CA 0.440 54.306 54.000 -0.223 0.000 0.890 103 D CB -0.156 40.512 40.800 -0.220 0.000 0.906 103 D HN 0.470 nan 8.370 nan 0.000 0.530 104 M N -1.400 118.087 119.600 -0.187 0.000 2.875 104 M HA -0.269 4.210 4.480 -0.001 0.000 0.178 104 M C 0.802 176.975 176.300 -0.212 0.000 0.644 104 M CA 0.586 55.790 55.300 -0.159 0.000 0.665 104 M CB -1.831 30.672 32.600 -0.163 0.000 2.406 104 M HN 0.144 nan 8.290 nan 0.000 0.333 105 L N -0.457 120.559 121.223 -0.344 0.000 2.127 105 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 105 L C 2.647 179.207 176.870 -0.517 0.000 1.089 105 L CA 1.488 55.978 54.840 -0.583 0.000 0.757 105 L CB -0.818 40.611 42.059 -1.051 0.000 0.899 105 L HN 0.482 nan 8.230 nan 0.000 0.434 106 H N 0.132 119.077 119.070 -0.209 0.000 2.321 106 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 106 H C 2.382 177.638 175.328 -0.120 0.000 1.087 106 H CA 1.605 57.591 56.048 -0.105 0.000 1.319 106 H CB -0.103 29.621 29.762 -0.064 0.000 1.379 106 H HN 0.363 nan 8.280 nan 0.000 0.501 107 Q N 0.365 120.176 119.800 0.018 0.000 2.084 107 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 107 Q C 2.429 178.407 176.000 -0.035 0.000 0.978 107 Q CA 0.848 56.647 55.803 -0.006 0.000 0.844 107 Q CB -0.046 28.688 28.738 -0.007 0.000 0.898 107 Q HN 0.243 nan 8.270 nan 0.000 0.426 108 R N -0.231 120.215 120.500 -0.089 0.000 2.120 108 R HA -0.016 4.324 4.340 -0.001 0.000 0.234 108 R C 1.892 178.132 176.300 -0.100 0.000 1.123 108 R CA 1.153 57.200 56.100 -0.088 0.000 0.975 108 R CB -0.237 29.981 30.300 -0.136 0.000 0.866 108 R HN 0.255 nan 8.270 nan 0.000 0.446 109 A N -0.510 122.189 122.820 -0.202 0.000 2.167 109 A HA 0.125 4.444 4.320 -0.001 0.000 0.214 109 A C 1.417 178.999 177.584 -0.004 0.000 1.151 109 A CA 1.225 53.088 52.037 -0.289 0.000 0.735 109 A CB 0.117 18.838 19.000 -0.465 0.000 0.802 109 A HN 0.466 nan 8.150 nan 0.000 0.467 110 G N -1.710 107.097 108.800 0.012 0.000 2.192 110 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.193 110 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.193 110 G C 0.278 175.195 174.900 0.029 0.000 0.999 110 G CA 0.131 45.257 45.100 0.045 0.000 0.659 110 G HN 0.545 nan 8.290 nan 0.000 0.503 111 S N 0.383 116.095 115.700 0.020 0.000 2.549 111 S HA 0.374 4.843 4.470 -0.001 0.000 0.283 111 S C 1.517 176.115 174.600 -0.004 0.000 1.320 111 S CA -0.008 58.193 58.200 0.002 0.000 1.058 111 S CB 1.360 64.555 63.200 -0.009 0.000 0.882 111 S HN 0.463 nan 8.310 nan 0.000 0.498 112 R N 1.661 122.154 120.500 -0.013 0.000 2.087 112 R HA 0.139 4.478 4.340 -0.001 0.000 0.216 112 R C 0.902 177.194 176.300 -0.014 0.000 1.114 112 R CA 0.410 56.505 56.100 -0.007 0.000 1.002 112 R CB 0.134 30.432 30.300 -0.004 0.000 0.903 112 R HN 0.448 nan 8.270 nan 0.000 0.445 113 R N 1.657 122.139 120.500 -0.030 0.000 2.215 113 R HA 0.280 4.619 4.340 -0.001 0.000 0.336 113 R C -1.489 174.776 176.300 -0.058 0.000 0.996 113 R CA -0.084 55.998 56.100 -0.030 0.000 0.847 113 R CB 1.054 31.341 30.300 -0.023 0.000 1.127 113 R HN -0.132 nan 8.270 nan 0.000 0.465 114 V N 6.969 126.854 119.914 -0.049 0.000 2.447 114 V HA 0.285 4.404 4.120 -0.001 0.000 0.292 114 V C -0.269 175.796 176.094 -0.047 0.000 1.021 114 V CA -0.769 61.483 62.300 -0.080 0.000 0.850 114 V CB 1.733 33.516 31.823 -0.066 0.000 1.005 114 V HN 0.687 nan 8.190 nan 0.000 0.426 115 L N 4.493 125.685 121.223 -0.052 0.000 2.261 115 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 115 L C 0.357 177.204 176.870 -0.038 0.000 1.059 115 L CA -0.179 54.650 54.840 -0.018 0.000 0.816 115 L CB 0.900 42.967 42.059 0.012 0.000 1.191 115 L HN 0.666 nan 8.230 nan 0.000 0.431 116 E N 4.426 124.615 120.200 -0.018 0.000 1.986 116 E HA 0.140 4.489 4.350 -0.001 0.000 0.264 116 E C 0.814 177.411 176.600 -0.006 0.000 1.023 116 E CA -0.247 56.137 56.400 -0.026 0.000 0.834 116 E CB 1.027 30.724 29.700 -0.005 0.000 1.111 116 E HN 0.632 nan 8.360 nan 0.000 0.417 117 L N 1.220 122.411 121.223 -0.053 0.000 2.127 117 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 117 L C 1.321 178.234 176.870 0.073 0.000 1.089 117 L CA 1.404 56.224 54.840 -0.033 0.000 0.757 117 L CB -0.316 41.656 42.059 -0.146 0.000 0.899 117 L HN 0.626 nan 8.230 nan 0.000 0.434 118 H N -1.368 117.704 119.070 0.003 0.000 2.528 118 H HA 0.285 4.840 4.556 -0.001 0.000 0.282 118 H C 1.192 176.510 175.328 -0.016 0.000 1.097 118 H CA -0.158 55.882 56.048 -0.012 0.000 1.121 118 H CB 0.498 30.235 29.762 -0.041 0.000 1.590 118 H HN 0.370 nan 8.280 nan 0.000 0.553 119 G N 1.507 110.368 108.800 0.101 0.000 2.562 119 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.250 119 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.250 119 G C -0.178 174.745 174.900 0.039 0.000 1.269 119 G CA -0.071 45.065 45.100 0.060 0.000 0.919 119 G HN 0.764 nan 8.290 nan 0.000 0.574 120 S N -2.607 113.111 115.700 0.031 0.000 2.615 120 S HA 0.595 5.064 4.470 -0.001 0.000 0.268 120 S C 0.724 175.332 174.600 0.013 0.000 1.146 120 S CA 0.304 58.503 58.200 -0.002 0.000 0.818 120 S CB 1.070 64.256 63.200 -0.023 0.000 1.111 120 S HN 0.999 nan 8.310 nan 0.000 0.465 121 M N 1.220 120.782 119.600 -0.064 0.000 2.659 121 M HA 0.056 4.535 4.480 -0.001 0.000 0.243 121 M C 1.184 177.510 176.300 0.042 0.000 1.111 121 M CA 0.832 56.098 55.300 -0.056 0.000 1.070 121 M CB -1.493 30.846 32.600 -0.434 0.000 1.525 121 M HN 0.905 nan 8.290 nan 0.000 0.517 122 D N 1.395 121.811 120.400 0.027 0.000 2.190 122 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 122 D C 0.331 176.796 176.300 0.275 0.000 0.992 122 D CA 1.265 55.346 54.000 0.135 0.000 0.854 122 D CB 0.498 41.344 40.800 0.077 0.000 0.936 122 D HN 0.050 nan 8.370 nan 0.000 0.462 123 K N -0.402 120.153 120.400 0.259 0.000 2.385 123 K HA 0.543 4.862 4.320 -0.001 0.000 0.248 123 K C -0.934 175.877 176.600 0.351 0.000 0.955 123 K CA -0.856 55.607 56.287 0.294 0.000 0.816 123 K CB 2.389 35.007 32.500 0.198 0.000 1.250 123 K HN -0.062 nan 8.250 nan 0.000 0.434 124 L N 0.653 122.125 121.223 0.416 0.000 2.393 124 L HA 0.481 4.820 4.340 -0.001 0.000 0.260 124 L C -0.809 176.311 176.870 0.417 0.000 1.002 124 L CA -0.587 54.517 54.840 0.439 0.000 0.818 124 L CB 2.108 44.507 42.059 0.565 0.000 1.369 124 L HN 0.452 nan 8.230 nan 0.000 0.412 125 D N 0.184 120.790 120.400 0.343 0.000 2.787 125 D HA 0.197 4.836 4.640 -0.001 0.000 0.246 125 D C -1.138 175.356 176.300 0.324 0.000 1.150 125 D CA -0.343 53.842 54.000 0.308 0.000 0.864 125 D CB 2.598 43.526 40.800 0.214 0.000 1.481 125 D HN 0.531 nan 8.370 nan 0.000 0.509 126 C N 3.916 123.421 119.300 0.342 0.000 2.627 126 C HA 0.182 4.641 4.460 -0.001 0.000 0.404 126 C C 1.994 177.100 174.990 0.193 0.000 1.340 126 C CA -0.353 58.838 59.018 0.288 0.000 1.758 126 C CB -1.385 26.508 27.740 0.255 0.000 2.501 126 C HN 0.615 nan 8.230 nan 0.000 0.588 127 L N 4.002 125.370 121.223 0.241 0.000 2.465 127 L HA 0.014 4.353 4.340 -0.001 0.000 0.224 127 L C 1.650 178.558 176.870 0.064 0.000 1.145 127 L CA 0.883 55.848 54.840 0.208 0.000 0.834 127 L CB -0.406 41.825 42.059 0.287 0.000 0.944 127 L HN 0.728 nan 8.230 nan 0.000 0.451 128 D N -0.490 119.901 120.400 -0.016 0.000 2.290 128 D HA -0.060 4.579 4.640 -0.001 0.000 0.224 128 D C 1.946 178.031 176.300 -0.359 0.000 0.967 128 D CA 1.347 55.269 54.000 -0.130 0.000 0.893 128 D CB 0.086 40.840 40.800 -0.075 0.000 1.037 128 D HN 0.452 nan 8.370 nan 0.000 0.477 129 C N -0.711 118.405 119.300 -0.307 0.000 3.038 129 C HA 0.315 4.774 4.460 -0.001 0.000 0.279 129 C C 0.565 175.398 174.990 -0.261 0.000 1.276 129 C CA -0.198 58.656 59.018 -0.274 0.000 1.697 129 C CB -0.820 26.877 27.740 -0.072 0.000 2.032 129 C HN 0.384 nan 8.230 nan 0.000 0.636 130 H N -0.398 118.722 119.070 0.084 0.000 3.237 130 H HA -0.149 4.406 4.556 -0.002 0.000 0.231 130 H C 0.210 175.559 175.328 0.035 0.000 1.148 130 H CA 1.524 57.614 56.048 0.069 0.000 1.155 130 H CB -1.953 27.837 29.762 0.046 0.000 1.210 130 H HN 0.723 nan 8.280 nan 0.000 0.317 131 E N 2.412 122.654 120.200 0.070 0.000 2.414 131 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 131 E C 0.485 177.002 176.600 -0.139 0.000 1.000 131 E CA 0.590 56.940 56.400 -0.083 0.000 0.914 131 E CB 0.688 30.300 29.700 -0.146 0.000 0.948 131 E HN 0.408 nan 8.360 nan 0.000 0.444 132 T N 1.659 116.068 114.554 -0.242 0.000 2.902 132 T HA 0.591 4.941 4.350 -0.001 0.000 0.283 132 T C -0.754 173.748 174.700 -0.331 0.000 1.009 132 T CA -0.579 61.450 62.100 -0.118 0.000 1.051 132 T CB 0.498 69.358 68.868 -0.012 0.000 0.999 132 T HN 0.371 nan 8.240 nan 0.000 0.474 133 Y N -0.554 119.855 120.300 0.182 0.000 2.553 133 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 133 Y C -0.303 175.719 175.900 0.203 0.000 1.019 133 Y CA -1.298 56.902 58.100 0.166 0.000 1.032 133 Y CB 1.863 40.478 38.460 0.260 0.000 1.284 133 Y HN 0.616 nan 8.280 nan 0.000 0.466 134 D N 0.647 121.237 120.400 0.317 0.000 2.193 134 D HA -0.019 4.620 4.640 -0.001 0.000 0.249 134 D C 0.435 176.958 176.300 0.371 0.000 1.034 134 D CA -0.459 53.715 54.000 0.290 0.000 0.902 134 D CB 1.146 42.054 40.800 0.180 0.000 1.182 134 D HN 0.753 nan 8.370 nan 0.000 0.436 135 W N 2.136 123.580 121.300 0.240 0.000 2.342 135 W HA -0.264 4.395 4.660 -0.002 0.000 0.297 135 W C 1.628 178.282 176.519 0.223 0.000 1.213 135 W CA 1.934 59.451 57.345 0.287 0.000 1.251 135 W CB 0.052 29.647 29.460 0.225 0.000 1.136 135 W HN 0.424 nan 8.180 nan 0.000 0.526 136 S N 0.561 116.391 115.700 0.217 0.000 2.400 136 S HA -0.273 4.197 4.470 -0.001 0.000 0.232 136 S C 1.319 175.867 174.600 -0.087 0.000 1.025 136 S CA 1.703 59.937 58.200 0.057 0.000 0.993 136 S CB -0.850 62.408 63.200 0.096 0.000 0.808 136 S HN 0.486 nan 8.310 nan 0.000 0.478 137 E N 0.051 120.166 120.200 -0.141 0.000 2.409 137 E HA 0.020 4.369 4.350 -0.001 0.000 0.198 137 E C 0.586 176.821 176.600 -0.607 0.000 1.024 137 E CA 0.801 56.988 56.400 -0.354 0.000 0.861 137 E CB -0.236 29.218 29.700 -0.410 0.000 0.788 137 E HN 0.751 nan 8.360 nan 0.000 0.521 138 F N -1.018 118.765 119.950 -0.278 0.000 2.682 138 F HA 0.073 4.600 4.527 -0.001 0.000 0.308 138 F C 1.719 177.330 175.800 -0.315 0.000 1.093 138 F CA -0.341 57.419 58.000 -0.398 0.000 1.244 138 F CB 0.571 39.230 39.000 -0.568 0.000 1.052 138 F HN -0.155 nan 8.300 nan 0.000 0.573 139 V N 0.430 120.267 119.914 -0.129 0.000 2.252 139 V HA -0.352 3.767 4.120 -0.001 0.000 0.249 139 V C 2.410 178.504 176.094 -0.001 0.000 1.056 139 V CA 2.476 64.745 62.300 -0.052 0.000 1.022 139 V CB -0.445 31.344 31.823 -0.056 0.000 0.641 139 V HN 0.375 nan 8.190 nan 0.000 0.445 140 E N -0.224 119.946 120.200 -0.050 0.000 2.077 140 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 140 E C 1.980 178.550 176.600 -0.051 0.000 0.989 140 E CA 1.507 57.880 56.400 -0.044 0.000 0.800 140 E CB -0.132 29.531 29.700 -0.062 0.000 0.746 140 E HN 0.619 nan 8.360 nan 0.000 0.452 141 D N -0.284 120.055 120.400 -0.102 0.000 2.104 141 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 141 D C 1.802 177.991 176.300 -0.184 0.000 0.994 141 D CA 1.139 55.037 54.000 -0.170 0.000 0.830 141 D CB -0.327 40.324 40.800 -0.249 0.000 0.959 141 D HN 0.263 nan 8.370 nan 0.000 0.452 142 F N 1.274 121.141 119.950 -0.138 0.000 2.134 142 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 142 F C 2.300 178.062 175.800 -0.064 0.000 1.097 142 F CA 0.602 58.527 58.000 -0.125 0.000 1.264 142 F CB -0.188 38.718 39.000 -0.156 0.000 1.001 142 F HN -0.114 nan 8.300 nan 0.000 0.479 143 N N 0.388 119.164 118.700 0.127 0.000 2.289 143 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 143 N C 1.263 176.794 175.510 0.034 0.000 1.016 143 N CA 1.110 54.197 53.050 0.062 0.000 0.872 143 N CB -0.288 38.213 38.487 0.024 0.000 0.973 143 N HN 0.292 nan 8.380 nan 0.000 0.433 144 K N -0.564 119.844 120.400 0.013 0.000 2.404 144 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 144 K C 0.713 177.317 176.600 0.007 0.000 1.023 144 K CA 0.281 56.568 56.287 -0.001 0.000 1.094 144 K CB 0.405 32.891 32.500 -0.022 0.000 0.841 144 K HN 0.180 nan 8.250 nan 0.000 0.523 145 G N 1.479 110.296 108.800 0.028 0.000 2.141 145 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.242 145 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.242 145 G C -0.306 174.601 174.900 0.012 0.000 0.982 145 G CA 0.032 45.158 45.100 0.042 0.000 0.662 145 G HN 0.388 nan 8.290 nan 0.000 0.527 146 E N -0.409 119.755 120.200 -0.060 0.000 2.254 146 E HA 0.745 5.094 4.350 -0.001 0.000 0.258 146 E C 0.759 177.176 176.600 -0.305 0.000 1.033 146 E CA -0.647 55.682 56.400 -0.118 0.000 0.893 146 E CB 1.449 31.076 29.700 -0.121 0.000 1.204 146 E HN 0.617 nan 8.360 nan 0.000 0.425 147 I N -2.653 117.736 120.570 -0.301 0.000 2.648 147 I HA 0.541 4.710 4.170 -0.001 0.000 0.304 147 I C -2.584 173.124 176.117 -0.682 0.000 1.009 147 I CA -2.997 57.952 61.300 -0.585 0.000 1.114 147 I CB 1.378 39.276 38.000 -0.170 0.000 1.293 147 I HN 0.128 nan 8.210 nan 0.000 0.449 148 P HA 0.075 nan 4.420 nan 0.000 0.264 148 P C -1.130 175.807 177.300 -0.605 0.000 1.179 148 P CA 0.143 62.495 63.100 -1.246 0.000 0.763 148 P CB 0.334 30.997 31.700 -1.729 0.000 0.806 149 R N 2.897 123.124 120.500 -0.454 0.000 2.522 149 R HA 0.351 4.690 4.340 -0.001 0.000 0.283 149 R C -1.141 175.028 176.300 -0.218 0.000 1.074 149 R CA -0.746 55.085 56.100 -0.448 0.000 0.925 149 R CB 0.907 30.827 30.300 -0.633 0.000 1.205 149 R HN 0.560 nan 8.270 nan 0.000 0.436 150 C N 4.438 123.648 119.300 -0.150 0.000 2.592 150 C HA 0.123 4.582 4.460 -0.001 0.000 0.408 150 C C 1.375 176.386 174.990 0.036 0.000 1.436 150 C CA -0.074 58.974 59.018 0.050 0.000 1.595 150 C CB -0.329 27.490 27.740 0.130 0.000 2.487 150 C HN 0.920 nan 8.230 nan 0.000 0.610 151 R N 3.283 123.864 120.500 0.134 0.000 2.235 151 R HA 0.054 4.393 4.340 -0.001 0.000 0.213 151 R C 2.236 178.578 176.300 0.070 0.000 1.059 151 R CA 1.721 57.864 56.100 0.071 0.000 0.997 151 R CB -0.227 30.123 30.300 0.083 0.000 0.884 151 R HN 0.831 nan 8.270 nan 0.000 0.462 152 K N 0.026 120.493 120.400 0.111 0.000 2.202 152 K HA 0.058 4.377 4.320 -0.001 0.000 0.201 152 K C 1.931 178.546 176.600 0.024 0.000 1.051 152 K CA 1.062 57.383 56.287 0.057 0.000 0.977 152 K CB -0.683 31.851 32.500 0.057 0.000 0.792 152 K HN 0.501 nan 8.250 nan 0.000 0.469 153 C N -3.103 116.208 119.300 0.019 0.000 3.491 153 C HA 0.623 5.082 4.460 -0.001 0.000 0.298 153 C C 1.930 176.894 174.990 -0.043 0.000 1.424 153 C CA 0.324 59.334 59.018 -0.014 0.000 1.772 153 C CB 0.073 27.801 27.740 -0.020 0.000 2.447 153 C HN 1.228 nan 8.230 nan 0.000 0.670 154 G N 1.537 110.297 108.800 -0.066 0.000 2.179 154 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 154 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 154 G C 0.246 175.017 174.900 -0.215 0.000 0.977 154 G CA 0.620 45.640 45.100 -0.133 0.000 0.641 154 G HN 1.083 nan 8.290 nan 0.000 0.533 155 S N -0.978 114.630 115.700 -0.154 0.000 2.579 155 S HA 0.482 4.951 4.470 -0.001 0.000 0.275 155 S C 0.909 175.387 174.600 -0.203 0.000 1.345 155 S CA 0.044 58.156 58.200 -0.147 0.000 1.031 155 S CB 0.432 63.568 63.200 -0.106 0.000 0.892 155 S HN 0.337 nan 8.310 nan 0.000 0.529 156 Y N 1.918 122.209 120.300 -0.015 0.000 2.524 156 Y HA 0.303 4.852 4.550 -0.001 0.000 0.266 156 Y C -0.052 176.004 175.900 0.261 0.000 1.180 156 Y CA -0.233 57.912 58.100 0.076 0.000 1.244 156 Y CB 0.241 38.723 38.460 0.036 0.000 1.125 156 Y HN 0.626 nan 8.280 nan 0.000 0.524 157 Y N 0.172 120.548 120.300 0.127 0.000 2.873 157 Y HA 0.220 4.769 4.550 -0.002 0.000 0.375 157 Y C 0.344 176.467 175.900 0.371 0.000 1.070 157 Y CA -1.124 57.107 58.100 0.217 0.000 1.644 157 Y CB -0.675 37.889 38.460 0.173 0.000 1.495 157 Y HN -0.249 nan 8.280 nan 0.000 0.494 158 V N 1.688 121.910 119.914 0.513 0.000 2.276 158 V HA 0.069 4.189 4.120 -0.001 0.000 0.249 158 V C 0.530 176.947 176.094 0.538 0.000 1.160 158 V CA -0.802 61.743 62.300 0.408 0.000 1.042 158 V CB 0.091 31.983 31.823 0.116 0.000 1.224 158 V HN 0.223 nan 8.190 nan 0.000 0.496 159 K N 7.824 128.412 120.400 0.313 0.000 2.312 159 K HA 0.305 4.624 4.320 -0.001 0.000 0.287 159 K C -2.285 174.332 176.600 0.027 0.000 1.062 159 K CA -1.682 54.497 56.287 -0.180 0.000 0.934 159 K CB 1.154 33.347 32.500 -0.511 0.000 1.027 159 K HN 0.323 nan 8.250 nan 0.000 0.478 160 P HA -0.003 nan 4.420 nan 0.000 0.269 160 P C -0.787 176.562 177.300 0.081 0.000 1.215 160 P CA -0.034 63.218 63.100 0.254 0.000 0.780 160 P CB 0.556 32.484 31.700 0.379 0.000 0.898 161 R N 1.583 122.158 120.500 0.125 0.000 4.576 161 R HA 0.189 4.528 4.340 -0.001 0.000 0.185 161 R C 0.227 176.551 176.300 0.040 0.000 1.837 161 R CA -0.148 55.994 56.100 0.070 0.000 1.520 161 R CB -0.988 29.372 30.300 0.099 0.000 1.403 161 R HN 0.364 nan 8.270 nan 0.000 0.831 162 V N -2.277 117.637 119.914 0.001 0.000 3.113 162 V HA 0.532 4.652 4.120 -0.001 0.000 0.316 162 V C -0.056 176.005 176.094 -0.054 0.000 1.125 162 V CA -1.053 61.246 62.300 -0.003 0.000 1.026 162 V CB 2.108 33.939 31.823 0.014 0.000 1.080 162 V HN -0.146 nan 8.190 nan 0.000 0.444 163 V N 3.182 123.056 119.914 -0.067 0.000 2.368 163 V HA 0.370 4.489 4.120 -0.001 0.000 0.266 163 V C 0.226 176.181 176.094 -0.231 0.000 1.045 163 V CA -0.097 62.120 62.300 -0.138 0.000 0.899 163 V CB 0.417 32.149 31.823 -0.152 0.000 1.006 163 V HN 0.681 nan 8.190 nan 0.000 0.470 164 L N 4.139 125.252 121.223 -0.184 0.000 2.416 164 L HA 0.546 4.885 4.340 -0.001 0.000 0.262 164 L C 0.030 176.811 176.870 -0.149 0.000 1.093 164 L CA -0.651 54.087 54.840 -0.170 0.000 0.801 164 L CB 0.818 42.797 42.059 -0.132 0.000 1.191 164 L HN 0.376 nan 8.230 nan 0.000 0.459 165 F N 0.799 120.728 119.950 -0.035 0.000 2.602 165 F HA 0.236 4.762 4.527 -0.001 0.000 0.367 165 F C 1.395 177.170 175.800 -0.041 0.000 1.126 165 F CA 1.446 59.428 58.000 -0.030 0.000 1.321 165 F CB 0.199 39.185 39.000 -0.024 0.000 1.094 165 F HN 0.700 nan 8.300 nan 0.000 0.594 166 G N 1.445 110.347 108.800 0.171 0.000 2.175 166 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 166 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 166 G C -0.030 174.888 174.900 0.031 0.000 0.982 166 G CA -0.149 44.998 45.100 0.078 0.000 0.641 166 G HN 0.583 nan 8.290 nan 0.000 0.527 167 E N 1.375 121.582 120.200 0.011 0.000 2.207 167 E HA 0.497 4.846 4.350 -0.001 0.000 0.270 167 E C -2.137 174.463 176.600 -0.001 0.000 0.927 167 E CA -1.811 54.582 56.400 -0.012 0.000 0.799 167 E CB 2.003 31.675 29.700 -0.046 0.000 1.172 167 E HN 0.227 nan 8.360 nan 0.000 0.404 168 P HA 0.072 nan 4.420 nan 0.000 0.272 168 P C -0.684 176.641 177.300 0.042 0.000 1.230 168 P CA -0.565 62.549 63.100 0.024 0.000 0.788 168 P CB 0.735 32.447 31.700 0.021 0.000 0.949 169 L N 3.652 124.922 121.223 0.078 0.000 2.397 169 L HA 0.319 4.659 4.340 -0.001 0.000 0.271 169 L C -2.190 174.754 176.870 0.124 0.000 1.148 169 L CA -1.981 52.941 54.840 0.136 0.000 0.825 169 L CB -0.404 41.783 42.059 0.213 0.000 1.117 169 L HN 0.266 nan 8.230 nan 0.000 0.456 170 P HA 0.059 nan 4.420 nan 0.000 0.265 170 P C -0.223 177.153 177.300 0.127 0.000 1.222 170 P CA -0.091 63.070 63.100 0.101 0.000 0.767 170 P CB 0.500 32.258 31.700 0.097 0.000 0.801 171 Q N 3.012 122.870 119.800 0.098 0.000 2.083 171 Q HA -0.101 4.239 4.340 -0.001 0.000 0.198 171 Q C 1.864 177.935 176.000 0.117 0.000 0.969 171 Q CA 1.622 57.498 55.803 0.120 0.000 0.838 171 Q CB -0.150 28.602 28.738 0.023 0.000 0.900 171 Q HN 0.485 nan 8.270 nan 0.000 0.436 172 R N -0.181 120.340 120.500 0.035 0.000 2.075 172 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 172 R C 2.272 178.644 176.300 0.120 0.000 1.126 172 R CA 1.523 57.642 56.100 0.031 0.000 0.963 172 R CB -0.234 30.063 30.300 -0.005 0.000 0.858 172 R HN 0.202 nan 8.270 nan 0.000 0.435 173 T N 1.757 116.377 114.554 0.110 0.000 2.867 173 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 173 T C 1.666 176.454 174.700 0.147 0.000 1.057 173 T CA 0.806 62.971 62.100 0.109 0.000 1.136 173 T CB -0.123 68.797 68.868 0.086 0.000 0.874 173 T HN 0.073 nan 8.240 nan 0.000 0.466 174 L N 0.374 121.717 121.223 0.201 0.000 2.027 174 L HA 0.090 4.430 4.340 -0.001 0.000 0.206 174 L C 1.864 178.865 176.870 0.219 0.000 1.074 174 L CA 1.715 56.687 54.840 0.220 0.000 0.745 174 L CB -0.874 41.362 42.059 0.295 0.000 0.898 174 L HN 0.117 nan 8.230 nan 0.000 0.433 175 F N 0.462 120.440 119.950 0.046 0.000 2.216 175 F HA -0.160 4.366 4.527 -0.002 0.000 0.300 175 F C 2.645 178.449 175.800 0.007 0.000 1.085 175 F CA 1.689 59.704 58.000 0.025 0.000 1.326 175 F CB -0.528 38.485 39.000 0.021 0.000 1.027 175 F HN 0.315 nan 8.300 nan 0.000 0.497 176 E N -0.156 120.158 120.200 0.189 0.000 2.150 176 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 176 E C 2.287 178.917 176.600 0.050 0.000 0.985 176 E CA 0.847 57.304 56.400 0.094 0.000 0.814 176 E CB -0.083 29.668 29.700 0.085 0.000 0.752 176 E HN 0.302 nan 8.360 nan 0.000 0.466 177 A N 0.776 123.636 122.820 0.065 0.000 1.929 177 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 177 A C 2.082 179.674 177.584 0.014 0.000 1.176 177 A CA 0.883 52.958 52.037 0.064 0.000 0.628 177 A CB -0.442 18.613 19.000 0.091 0.000 0.816 177 A HN 0.286 nan 8.150 nan 0.000 0.444 178 I N -0.293 120.248 120.570 -0.049 0.000 2.226 178 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 178 I C 2.372 178.416 176.117 -0.122 0.000 1.100 178 I CA 1.192 62.416 61.300 -0.126 0.000 1.374 178 I CB -0.299 37.561 38.000 -0.233 0.000 1.057 178 I HN 0.251 nan 8.210 nan 0.000 0.413 179 E N 0.470 120.603 120.200 -0.113 0.000 2.153 179 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 179 E C 1.959 178.399 176.600 -0.266 0.000 0.988 179 E CA 1.082 57.383 56.400 -0.165 0.000 0.811 179 E CB -0.182 29.439 29.700 -0.131 0.000 0.746 179 E HN 0.403 nan 8.360 nan 0.000 0.466 180 E N 0.919 121.031 120.200 -0.146 0.000 2.077 180 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 180 E C 1.866 178.521 176.600 0.092 0.000 0.989 180 E CA 1.420 57.792 56.400 -0.047 0.000 0.800 180 E CB -0.280 29.476 29.700 0.094 0.000 0.746 180 E HN 0.179 nan 8.360 nan 0.000 0.452 181 A N 0.716 123.568 122.820 0.054 0.000 1.930 181 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 181 A C 1.958 179.523 177.584 -0.031 0.000 1.175 181 A CA 1.514 53.559 52.037 0.013 0.000 0.627 181 A CB -0.371 18.511 19.000 -0.196 0.000 0.815 181 A HN 0.173 nan 8.150 nan 0.000 0.443 182 K N -0.875 119.487 120.400 -0.063 0.000 2.442 182 K HA -0.117 4.202 4.320 -0.001 0.000 0.198 182 K C 1.116 177.748 176.600 0.052 0.000 1.042 182 K CA 1.414 57.673 56.287 -0.047 0.000 0.958 182 K CB -0.227 32.224 32.500 -0.080 0.000 0.766 182 K HN 1.015 nan 8.250 nan 0.000 0.474 183 H N -2.205 116.848 119.070 -0.029 0.000 2.916 183 H HA 0.198 4.753 4.556 -0.001 0.000 0.262 183 H C 0.654 175.950 175.328 -0.053 0.000 1.178 183 H CA -0.879 55.132 56.048 -0.062 0.000 1.090 183 H CB -0.209 29.490 29.762 -0.106 0.000 1.657 183 H HN 0.117 nan 8.280 nan 0.000 0.601 184 C N 1.073 120.545 119.300 0.285 0.000 2.563 184 C HA 0.264 4.723 4.460 -0.001 0.000 0.358 184 C C 1.296 176.361 174.990 0.125 0.000 1.336 184 C CA 0.047 59.214 59.018 0.248 0.000 2.454 184 C CB 1.647 29.592 27.740 0.341 0.000 2.448 184 C HN 0.716 nan 8.230 nan 0.000 0.670 185 D N -0.008 120.465 120.400 0.121 0.000 2.469 185 D HA 0.393 5.032 4.640 -0.001 0.000 0.213 185 D C 0.060 176.409 176.300 0.082 0.000 1.135 185 D CA 0.520 54.563 54.000 0.072 0.000 0.834 185 D CB 0.116 40.944 40.800 0.047 0.000 1.009 185 D HN 1.112 nan 8.370 nan 0.000 0.507 186 A N -0.122 122.771 122.820 0.122 0.000 2.513 186 A HA 0.585 4.904 4.320 -0.001 0.000 0.296 186 A C -2.167 175.534 177.584 0.195 0.000 1.052 186 A CA -0.840 51.271 52.037 0.123 0.000 0.714 186 A CB 1.135 20.178 19.000 0.073 0.000 1.279 186 A HN 0.104 nan 8.150 nan 0.000 0.397 187 F N 2.724 122.697 119.950 0.038 0.000 2.553 187 F HA 0.694 5.220 4.527 -0.001 0.000 0.335 187 F C -0.463 175.399 175.800 0.104 0.000 1.148 187 F CA -0.518 57.515 58.000 0.054 0.000 0.963 187 F CB 1.709 40.715 39.000 0.011 0.000 1.217 187 F HN 0.627 nan 8.300 nan 0.000 0.441 188 M N 7.621 127.079 119.600 -0.236 0.000 2.181 188 M HA 0.571 5.050 4.480 -0.001 0.000 0.323 188 M C -1.819 174.367 176.300 -0.190 0.000 1.004 188 M CA -0.638 54.598 55.300 -0.106 0.000 0.941 188 M CB 1.207 33.758 32.600 -0.082 0.000 1.579 188 M HN 0.329 nan 8.290 nan 0.000 0.427 189 V N 5.745 125.635 119.914 -0.040 0.000 2.465 189 V HA 0.470 4.589 4.120 -0.001 0.000 0.279 189 V C -0.538 175.516 176.094 -0.068 0.000 1.045 189 V CA -0.461 61.841 62.300 0.004 0.000 0.938 189 V CB 1.529 33.382 31.823 0.050 0.000 0.986 189 V HN 0.680 nan 8.190 nan 0.000 0.467 190 V N 3.580 123.464 119.914 -0.050 0.000 2.488 190 V HA 0.689 4.808 4.120 -0.001 0.000 0.293 190 V C 0.617 176.658 176.094 -0.087 0.000 1.027 190 V CA 0.130 62.375 62.300 -0.091 0.000 0.862 190 V CB 1.148 32.903 31.823 -0.113 0.000 1.008 190 V HN 1.147 nan 8.190 nan 0.000 0.428 191 G N 3.451 112.201 108.800 -0.082 0.000 2.225 191 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.264 191 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.264 191 G C 0.012 174.889 174.900 -0.038 0.000 1.060 191 G CA 0.605 45.659 45.100 -0.076 0.000 0.833 191 G HN 1.176 nan 8.290 nan 0.000 0.498 192 S N -1.089 114.617 115.700 0.011 0.000 2.547 192 S HA 0.710 5.180 4.470 -0.001 0.000 0.281 192 S C 1.122 175.764 174.600 0.070 0.000 1.118 192 S CA 0.679 58.929 58.200 0.084 0.000 0.947 192 S CB 1.554 64.910 63.200 0.260 0.000 1.053 192 S HN 1.427 nan 8.310 nan 0.000 0.482 193 S N 3.930 119.679 115.700 0.080 0.000 2.593 193 S HA 0.227 4.696 4.470 -0.001 0.000 0.217 193 S C 0.749 175.405 174.600 0.092 0.000 0.966 193 S CA -0.067 58.175 58.200 0.069 0.000 0.914 193 S CB -0.998 62.246 63.200 0.075 0.000 0.776 193 S HN 1.010 nan 8.310 nan 0.000 0.523 194 L N 0.198 121.495 121.223 0.123 0.000 3.677 194 L HA -0.176 4.163 4.340 -0.001 0.000 0.464 194 L C 0.677 177.614 176.870 0.111 0.000 1.278 194 L CA -0.146 54.759 54.840 0.109 0.000 0.806 194 L CB -2.112 40.004 42.059 0.095 0.000 1.610 194 L HN 0.297 nan 8.230 nan 0.000 0.867 195 V N -1.520 118.474 119.914 0.134 0.000 2.911 195 V HA 0.081 4.200 4.120 -0.001 0.000 0.237 195 V C 1.101 177.297 176.094 0.170 0.000 1.156 195 V CA 0.689 63.074 62.300 0.141 0.000 1.180 195 V CB 1.139 33.047 31.823 0.142 0.000 0.932 195 V HN 0.223 nan 8.190 nan 0.000 0.483 196 V N 1.965 121.997 119.914 0.196 0.000 2.415 196 V HA 0.113 4.232 4.120 -0.001 0.000 0.267 196 V C 0.106 176.342 176.094 0.238 0.000 1.042 196 V CA -0.376 62.070 62.300 0.243 0.000 1.000 196 V CB -0.304 31.683 31.823 0.274 0.000 1.015 196 V HN 0.477 nan 8.190 nan 0.000 0.478 197 Y N 9.818 130.206 120.300 0.147 0.000 2.904 197 Y HA 0.038 4.587 4.550 -0.001 0.000 0.336 197 Y C -1.220 174.764 175.900 0.140 0.000 1.263 197 Y CA -1.114 57.056 58.100 0.117 0.000 1.547 197 Y CB 0.721 39.242 38.460 0.101 0.000 1.272 197 Y HN 0.505 nan 8.280 nan 0.000 0.596 198 P HA 0.189 nan 4.420 nan 0.000 0.254 198 P C 0.226 177.248 177.300 -0.462 0.000 1.620 198 P CA 0.641 63.113 63.100 -1.045 0.000 1.050 198 P CB 0.078 31.091 31.700 -1.145 0.000 1.539 199 A N 1.186 123.874 122.820 -0.220 0.000 1.978 199 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 199 A C 2.194 179.625 177.584 -0.255 0.000 1.170 199 A CA 1.985 53.836 52.037 -0.310 0.000 0.636 199 A CB -1.052 17.991 19.000 0.071 0.000 0.810 199 A HN 0.322 nan 8.150 nan 0.000 0.448 200 A N -1.355 121.400 122.820 -0.108 0.000 2.132 200 A HA 0.194 4.514 4.320 -0.001 0.000 0.213 200 A C 1.797 179.409 177.584 0.047 0.000 1.154 200 A CA 1.302 53.348 52.037 0.014 0.000 0.753 200 A CB -0.109 18.946 19.000 0.091 0.000 0.826 200 A HN 0.500 nan 8.150 nan 0.000 0.469 201 E N -0.749 119.383 120.200 -0.114 0.000 2.099 201 E HA 0.057 4.407 4.350 -0.001 0.000 0.191 201 E C 1.638 178.133 176.600 -0.175 0.000 0.962 201 E CA 0.205 56.549 56.400 -0.093 0.000 0.826 201 E CB -0.137 29.444 29.700 -0.197 0.000 0.788 201 E HN 0.316 nan 8.360 nan 0.000 0.461 202 L N 1.137 122.166 121.223 -0.323 0.000 2.021 202 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 202 L C -0.938 175.511 176.870 -0.702 0.000 1.074 202 L CA 2.123 56.700 54.840 -0.437 0.000 0.760 202 L CB -1.471 40.355 42.059 -0.389 0.000 0.889 202 L HN 0.168 nan 8.230 nan 0.000 0.433 203 P HA -0.172 nan 4.420 nan 0.000 0.217 203 P C 1.382 178.248 177.300 -0.723 0.000 1.150 203 P CA 1.353 63.995 63.100 -0.764 0.000 0.832 203 P CB -0.091 31.319 31.700 -0.483 0.000 0.787 204 Y N -0.955 119.114 120.300 -0.386 0.000 2.242 204 Y HA -0.098 4.451 4.550 -0.001 0.000 0.291 204 Y C 2.302 178.028 175.900 -0.291 0.000 1.137 204 Y CA 0.963 58.885 58.100 -0.297 0.000 1.181 204 Y CB -1.139 37.196 38.460 -0.208 0.000 0.989 204 Y HN -0.111 nan 8.280 nan 0.000 0.527 205 I N -0.722 119.736 120.570 -0.186 0.000 2.286 205 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 205 I C 2.493 178.456 176.117 -0.257 0.000 1.115 205 I CA 1.183 62.362 61.300 -0.202 0.000 1.392 205 I CB -0.470 37.396 38.000 -0.223 0.000 1.065 205 I HN 0.193 nan 8.210 nan 0.000 0.418 206 A N 0.484 123.045 122.820 -0.431 0.000 1.929 206 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 206 A C 2.352 179.782 177.584 -0.256 0.000 1.176 206 A CA 1.585 53.389 52.037 -0.389 0.000 0.628 206 A CB -0.414 18.165 19.000 -0.703 0.000 0.816 206 A HN 0.310 nan 8.150 nan 0.000 0.444 207 K N 0.132 120.353 120.400 -0.298 0.000 2.057 207 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 207 K C 2.137 178.659 176.600 -0.129 0.000 1.049 207 K CA 1.765 57.923 56.287 -0.216 0.000 0.931 207 K CB -0.174 32.165 32.500 -0.268 0.000 0.714 207 K HN 0.428 nan 8.250 nan 0.000 0.440 208 K N 0.002 120.335 120.400 -0.111 0.000 2.147 208 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 208 K C 1.550 178.111 176.600 -0.066 0.000 1.049 208 K CA 1.279 57.522 56.287 -0.072 0.000 0.936 208 K CB -0.104 32.358 32.500 -0.064 0.000 0.722 208 K HN 0.223 nan 8.250 nan 0.000 0.446 209 A N 0.052 122.825 122.820 -0.078 0.000 2.238 209 A HA 0.183 4.502 4.320 -0.001 0.000 0.208 209 A C 1.286 178.846 177.584 -0.040 0.000 1.177 209 A CA 0.856 52.861 52.037 -0.053 0.000 0.804 209 A CB -0.315 18.655 19.000 -0.050 0.000 0.823 209 A HN 0.575 nan 8.150 nan 0.000 0.482 210 G N -2.210 106.560 108.800 -0.050 0.000 2.144 210 G HA2 0.128 4.087 3.960 -0.001 0.000 0.218 210 G HA3 0.128 4.087 3.960 -0.001 0.000 0.218 210 G C 0.397 175.281 174.900 -0.026 0.000 0.988 210 G CA 0.191 45.269 45.100 -0.036 0.000 0.659 210 G HN 1.520 nan 8.290 nan 0.000 0.522 211 A N 0.137 122.938 122.820 -0.031 0.000 2.386 211 A HA 0.610 4.929 4.320 -0.001 0.000 0.248 211 A C 0.677 178.259 177.584 -0.002 0.000 1.082 211 A CA 0.127 52.166 52.037 0.003 0.000 0.789 211 A CB 0.487 19.506 19.000 0.032 0.000 1.025 211 A HN 0.174 nan 8.150 nan 0.000 0.490 212 K N 1.668 122.086 120.400 0.031 0.000 2.249 212 K HA 0.370 4.689 4.320 -0.001 0.000 0.280 212 K C -0.452 176.189 176.600 0.068 0.000 1.033 212 K CA 0.077 56.383 56.287 0.032 0.000 0.946 212 K CB 0.985 33.508 32.500 0.038 0.000 1.005 212 K HN 0.664 nan 8.250 nan 0.000 0.469 213 M N 4.576 124.212 119.600 0.061 0.000 2.294 213 M HA 0.491 4.971 4.480 -0.001 0.000 0.335 213 M C -0.108 176.381 176.300 0.314 0.000 1.079 213 M CA -0.579 54.813 55.300 0.153 0.000 0.982 213 M CB 0.939 33.467 32.600 -0.119 0.000 1.651 213 M HN 0.362 nan 8.290 nan 0.000 0.437 214 I N 3.649 124.449 120.570 0.384 0.000 2.545 214 I HA 0.600 4.769 4.170 -0.001 0.000 0.292 214 I C -0.950 175.216 176.117 0.082 0.000 1.040 214 I CA -0.774 60.659 61.300 0.222 0.000 1.068 214 I CB 3.014 41.064 38.000 0.084 0.000 1.251 214 I HN 0.681 nan 8.210 nan 0.000 0.424 215 I N 6.165 126.610 120.570 -0.208 0.000 2.534 215 I HA 0.504 4.673 4.170 -0.001 0.000 0.288 215 I C -1.539 174.420 176.117 -0.263 0.000 1.077 215 I CA -0.577 60.440 61.300 -0.472 0.000 1.051 215 I CB 1.775 39.050 38.000 -1.207 0.000 1.234 215 I HN 0.221 nan 8.210 nan 0.000 0.425 216 V N 6.821 126.619 119.914 -0.194 0.000 2.407 216 V HA 0.597 4.716 4.120 -0.001 0.000 0.291 216 V C -0.624 175.392 176.094 -0.129 0.000 1.018 216 V CA -0.483 61.736 62.300 -0.134 0.000 0.842 216 V CB 1.450 33.211 31.823 -0.104 0.000 0.996 216 V HN 0.791 nan 8.190 nan 0.000 0.426 217 N N 2.595 121.226 118.700 -0.115 0.000 2.591 217 N HA 0.635 5.374 4.740 -0.001 0.000 0.263 217 N C 0.520 175.987 175.510 -0.071 0.000 1.308 217 N CA 0.070 53.064 53.050 -0.093 0.000 0.837 217 N CB 2.150 40.576 38.487 -0.101 0.000 1.548 217 N HN 0.486 nan 8.380 nan 0.000 0.493 218 A N 0.718 123.504 122.820 -0.057 0.000 2.066 218 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 218 A C 0.326 177.889 177.584 -0.034 0.000 1.157 218 A CA 1.297 53.307 52.037 -0.045 0.000 0.670 218 A CB -0.574 18.402 19.000 -0.040 0.000 0.804 218 A HN 0.710 nan 8.150 nan 0.000 0.453 219 E N -0.578 119.603 120.200 -0.031 0.000 2.429 219 E HA 0.537 4.886 4.350 -0.001 0.000 0.276 219 E C -3.211 173.374 176.600 -0.026 0.000 0.953 219 E CA -2.567 53.821 56.400 -0.020 0.000 0.787 219 E CB 1.691 31.389 29.700 -0.004 0.000 1.307 219 E HN -0.009 nan 8.360 nan 0.000 0.458 220 P HA 0.060 nan 4.420 nan 0.000 0.274 220 P C -0.349 176.951 177.300 -0.001 0.000 1.231 220 P CA -0.028 63.063 63.100 -0.016 0.000 0.790 220 P CB 1.142 32.841 31.700 -0.001 0.000 0.951 221 T N -1.867 112.687 114.554 -0.000 0.000 2.940 221 T HA 0.335 4.685 4.350 -0.001 0.000 0.288 221 T C 1.253 175.990 174.700 0.063 0.000 1.045 221 T CA -0.897 61.221 62.100 0.031 0.000 1.018 221 T CB 1.144 70.027 68.868 0.026 0.000 1.151 221 T HN 0.321 nan 8.240 nan 0.000 0.529 222 M N 0.693 120.344 119.600 0.085 0.000 2.213 222 M HA 0.073 4.552 4.480 -0.001 0.000 0.263 222 M C 1.927 178.313 176.300 0.142 0.000 1.062 222 M CA 1.764 57.125 55.300 0.102 0.000 1.105 222 M CB -0.527 32.135 32.600 0.104 0.000 1.385 222 M HN 0.869 nan 8.290 nan 0.000 0.417 223 A N -0.851 122.076 122.820 0.178 0.000 2.275 223 A HA -0.011 4.308 4.320 -0.001 0.000 0.212 223 A C 1.154 178.909 177.584 0.285 0.000 1.201 223 A CA 0.481 52.652 52.037 0.224 0.000 0.843 223 A CB -0.458 18.662 19.000 0.199 0.000 0.873 223 A HN 0.418 nan 8.150 nan 0.000 0.492 224 D N 1.153 121.683 120.400 0.216 0.000 2.157 224 D HA -0.171 4.468 4.640 -0.001 0.000 0.191 224 D C -0.605 175.841 176.300 0.242 0.000 1.004 224 D CA 1.868 55.989 54.000 0.201 0.000 0.854 224 D CB -1.336 39.505 40.800 0.068 0.000 0.936 224 D HN 0.313 nan 8.370 nan 0.000 0.446 225 P HA -0.115 nan 4.420 nan 0.000 0.216 225 P C 1.770 179.117 177.300 0.078 0.000 1.150 225 P CA 1.009 64.172 63.100 0.106 0.000 0.843 225 P CB -0.253 31.498 31.700 0.084 0.000 0.787 226 I N -6.456 114.130 120.570 0.027 0.000 3.111 226 I HA 0.044 4.213 4.170 -0.001 0.000 0.272 226 I C 0.390 176.361 176.117 -0.243 0.000 1.268 226 I CA 0.360 61.572 61.300 -0.147 0.000 1.467 226 I CB -0.681 37.109 38.000 -0.349 0.000 1.087 226 I HN -0.299 nan 8.210 nan 0.000 0.467 227 F N 2.625 122.534 119.950 -0.069 0.000 2.429 227 F HA 0.172 4.698 4.527 -0.002 0.000 0.348 227 F C 1.475 177.261 175.800 -0.025 0.000 1.109 227 F CA -0.127 57.846 58.000 -0.046 0.000 1.232 227 F CB 0.472 39.452 39.000 -0.034 0.000 1.157 227 F HN -0.020 nan 8.300 nan 0.000 0.564 228 D N 1.099 121.579 120.400 0.134 0.000 2.194 228 D HA -0.006 4.633 4.640 -0.001 0.000 0.204 228 D C 0.014 176.368 176.300 0.091 0.000 0.964 228 D CA 1.251 55.299 54.000 0.080 0.000 0.846 228 D CB 0.410 41.240 40.800 0.049 0.000 0.962 228 D HN 0.052 nan 8.370 nan 0.000 0.490 229 V N 1.236 121.226 119.914 0.126 0.000 2.525 229 V HA 0.260 4.379 4.120 -0.001 0.000 0.299 229 V C -0.386 175.738 176.094 0.051 0.000 1.034 229 V CA -0.825 61.519 62.300 0.073 0.000 0.863 229 V CB 2.438 34.291 31.823 0.050 0.000 0.999 229 V HN -0.176 nan 8.190 nan 0.000 0.423 230 K N 5.242 125.650 120.400 0.013 0.000 2.323 230 K HA 0.760 5.079 4.320 -0.001 0.000 0.259 230 K C -1.279 175.293 176.600 -0.048 0.000 0.947 230 K CA -0.455 55.807 56.287 -0.043 0.000 0.819 230 K CB 2.362 34.848 32.500 -0.024 0.000 1.109 230 K HN 0.550 nan 8.250 nan 0.000 0.429 231 I N 4.376 124.900 120.570 -0.077 0.000 2.478 231 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 231 I C -0.676 175.399 176.117 -0.070 0.000 1.042 231 I CA -0.884 60.380 61.300 -0.062 0.000 1.067 231 I CB 1.486 39.452 38.000 -0.057 0.000 1.233 231 I HN 0.390 nan 8.210 nan 0.000 0.431 232 I N 5.232 125.770 120.570 -0.053 0.000 2.315 232 I HA 0.708 4.878 4.170 -0.001 0.000 0.291 232 I C 0.654 176.744 176.117 -0.046 0.000 1.006 232 I CA 0.221 61.491 61.300 -0.050 0.000 1.265 232 I CB 0.676 38.654 38.000 -0.036 0.000 1.387 232 I HN 0.823 nan 8.210 nan 0.000 0.475 233 G N 6.555 115.325 108.800 -0.051 0.000 2.324 233 G HA2 0.133 4.092 3.960 -0.001 0.000 0.293 233 G HA3 0.133 4.092 3.960 -0.001 0.000 0.293 233 G C -1.325 173.541 174.900 -0.057 0.000 1.297 233 G CA -0.943 44.128 45.100 -0.048 0.000 0.853 233 G HN 0.376 nan 8.290 nan 0.000 0.535 234 K N 0.530 120.896 120.400 -0.056 0.000 2.276 234 K HA 0.503 4.823 4.320 -0.001 0.000 0.283 234 K C 1.391 177.946 176.600 -0.075 0.000 1.044 234 K CA 0.209 56.456 56.287 -0.066 0.000 0.944 234 K CB 1.822 34.285 32.500 -0.061 0.000 1.012 234 K HN 0.639 nan 8.250 nan 0.000 0.472 235 A N 3.527 126.292 122.820 -0.093 0.000 1.917 235 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 235 A C 2.102 179.625 177.584 -0.103 0.000 1.182 235 A CA 2.216 54.187 52.037 -0.110 0.000 0.633 235 A CB -1.015 17.895 19.000 -0.149 0.000 0.819 235 A HN 0.953 nan 8.150 nan 0.000 0.448 236 G N -0.885 107.855 108.800 -0.100 0.000 2.479 236 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.220 236 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.220 236 G C 1.383 176.252 174.900 -0.051 0.000 1.115 236 G CA 1.053 46.107 45.100 -0.075 0.000 0.757 236 G HN 0.713 nan 8.290 nan 0.000 0.560 237 E N -0.531 119.638 120.200 -0.051 0.000 2.251 237 E HA 0.085 4.434 4.350 -0.001 0.000 0.194 237 E C 2.557 179.134 176.600 -0.038 0.000 0.964 237 E CA 0.072 56.448 56.400 -0.040 0.000 0.868 237 E CB 0.242 29.919 29.700 -0.039 0.000 0.828 237 E HN 0.293 nan 8.360 nan 0.000 0.481 238 V N 1.886 121.772 119.914 -0.047 0.000 2.302 238 V HA -0.181 3.939 4.120 -0.001 0.000 0.243 238 V C 2.283 178.351 176.094 -0.042 0.000 1.036 238 V CA 0.996 63.270 62.300 -0.044 0.000 1.020 238 V CB -0.302 31.489 31.823 -0.052 0.000 0.657 238 V HN 0.280 nan 8.190 nan 0.000 0.453 239 L N 0.794 121.987 121.223 -0.051 0.000 2.013 239 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 239 L C 0.362 177.216 176.870 -0.027 0.000 1.073 239 L CA 2.591 57.404 54.840 -0.046 0.000 0.753 239 L CB -2.567 39.455 42.059 -0.061 0.000 0.890 239 L HN 0.370 nan 8.230 nan 0.000 0.432 240 P HA -0.156 nan 4.420 nan 0.000 0.221 240 P C 1.414 178.706 177.300 -0.013 0.000 1.150 240 P CA 1.271 64.366 63.100 -0.009 0.000 0.800 240 P CB -0.028 31.670 31.700 -0.004 0.000 0.787 241 K N -0.312 120.077 120.400 -0.018 0.000 2.097 241 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 241 K C 2.311 178.902 176.600 -0.016 0.000 1.050 241 K CA 1.003 57.280 56.287 -0.017 0.000 0.938 241 K CB -0.437 32.051 32.500 -0.020 0.000 0.718 241 K HN 0.171 nan 8.250 nan 0.000 0.442 242 I N 0.643 121.202 120.570 -0.019 0.000 2.202 242 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 242 I C 2.191 178.300 176.117 -0.014 0.000 1.091 242 I CA 1.046 62.335 61.300 -0.017 0.000 1.368 242 I CB -0.237 37.749 38.000 -0.023 0.000 1.058 242 I HN -0.075 nan 8.210 nan 0.000 0.410 243 V N 1.193 121.100 119.914 -0.013 0.000 2.343 243 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 243 V C 3.019 179.109 176.094 -0.007 0.000 1.051 243 V CA 2.443 64.738 62.300 -0.008 0.000 1.036 243 V CB -1.310 30.512 31.823 -0.003 0.000 0.654 243 V HN 0.617 nan 8.190 nan 0.000 0.451 244 E N 0.148 120.343 120.200 -0.008 0.000 2.110 244 E HA -0.328 4.021 4.350 -0.001 0.000 0.193 244 E C 2.017 178.612 176.600 -0.008 0.000 0.988 244 E CA 1.626 58.020 56.400 -0.009 0.000 0.804 244 E CB -0.567 29.127 29.700 -0.010 0.000 0.745 244 E HN 0.705 nan 8.360 nan 0.000 0.458 245 E N 0.078 120.273 120.200 -0.009 0.000 2.072 245 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 245 E C 2.046 178.642 176.600 -0.006 0.000 0.985 245 E CA 1.242 57.637 56.400 -0.007 0.000 0.801 245 E CB -0.308 29.388 29.700 -0.008 0.000 0.750 245 E HN 0.339 nan 8.360 nan 0.000 0.452 246 V N 0.929 120.839 119.914 -0.007 0.000 2.407 246 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 246 V C 2.152 178.243 176.094 -0.005 0.000 1.055 246 V CA 2.057 64.354 62.300 -0.006 0.000 1.049 246 V CB -0.415 31.404 31.823 -0.007 0.000 0.662 246 V HN 0.243 nan 8.190 nan 0.000 0.455 247 K N -0.316 120.080 120.400 -0.005 0.000 2.155 247 K HA -0.130 4.189 4.320 -0.001 0.000 0.203 247 K C 2.394 178.991 176.600 -0.005 0.000 1.052 247 K CA 1.011 57.295 56.287 -0.005 0.000 0.948 247 K CB -0.165 32.332 32.500 -0.006 0.000 0.728 247 K HN 0.318 nan 8.250 nan 0.000 0.448 248 R N 1.231 121.728 120.500 -0.005 0.000 2.066 248 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 248 R C 2.154 178.452 176.300 -0.004 0.000 1.131 248 R CA 0.973 57.070 56.100 -0.005 0.000 0.955 248 R CB -0.179 30.118 30.300 -0.005 0.000 0.851 248 R HN 0.121 nan 8.270 nan 0.000 0.432 249 L N 0.568 121.789 121.223 -0.004 0.000 2.131 249 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 249 L C 2.389 179.258 176.870 -0.002 0.000 1.092 249 L CA 1.168 56.006 54.840 -0.003 0.000 0.759 249 L CB -0.264 41.793 42.059 -0.002 0.000 0.903 249 L HN 0.194 nan 8.230 nan 0.000 0.435 250 R N -1.194 119.304 120.500 -0.003 0.000 2.246 250 R HA 0.013 4.352 4.340 -0.001 0.000 0.199 250 R C 2.289 178.587 176.300 -0.003 0.000 0.984 250 R CA 0.722 56.821 56.100 -0.002 0.000 1.015 250 R CB -0.299 29.999 30.300 -0.003 0.000 0.930 250 R HN 0.194 nan 8.270 nan 0.000 0.475 251 S N 0.638 116.337 115.700 -0.003 0.000 2.442 251 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 251 S C 0.675 175.273 174.600 -0.003 0.000 1.007 251 S CA 1.629 59.827 58.200 -0.003 0.000 0.965 251 S CB 0.103 63.301 63.200 -0.004 0.000 0.773 251 S HN 0.577 nan 8.310 nan 0.000 0.504 252 E N 0.000 120.199 120.200 -0.002 0.000 2.725 252 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 252 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 252 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440