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 1vhy_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPRIYHPISL ENQTQCYLSE DAANHVARVL RXTEGEQLEL FDGSNHIYPA DATA SEQUENCE KIIESNKKSV KVEILGRELA DKESHLKIHL GQVIXXXXRX EFTIQKSVEL DATA SEQUENCE GVNVITPLWS ERCGVKLDAE RXDKKIQQWQ KIAIAACEQC GRNIVPEIRP DATA SEQUENCE LXKLQDWCAE NDGALKLNLH PRAHYSIKTL PTIPAGGVRL LIGSEGGLSA DATA SEQUENCE QEIAQTEQQG FTEILLGKRV LRTETASLAA ISALQICFGD LGEEG 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.155 176.117 0.064 0.000 1.063 3 I CA 0.000 61.327 61.300 0.045 0.000 1.566 3 I CB 0.000 38.022 38.000 0.037 0.000 1.214 4 P HA 0.269 nan 4.420 nan 0.000 0.267 4 P C -0.548 176.837 177.300 0.142 0.000 1.205 4 P CA 0.366 63.533 63.100 0.111 0.000 0.765 4 P CB 0.409 32.181 31.700 0.120 0.000 0.828 5 R N 2.614 123.218 120.500 0.173 0.000 2.368 5 R HA 0.542 4.889 4.340 0.012 0.000 0.302 5 R C -0.318 176.189 176.300 0.346 0.000 1.002 5 R CA -0.627 55.630 56.100 0.263 0.000 0.929 5 R CB 0.938 31.365 30.300 0.212 0.000 1.073 5 R HN 0.400 nan 8.270 nan 0.000 0.464 6 I N 3.503 124.292 120.570 0.365 0.000 2.499 6 I HA 0.137 4.314 4.170 0.012 0.000 0.288 6 I C -0.577 175.554 176.117 0.024 0.000 1.048 6 I CA -1.029 60.404 61.300 0.223 0.000 1.062 6 I CB 1.425 39.510 38.000 0.141 0.000 1.238 6 I HN 0.630 nan 8.210 nan 0.000 0.426 7 Y N 6.241 126.365 120.300 -0.294 0.000 2.309 7 Y HA 0.236 4.793 4.550 0.011 0.000 0.327 7 Y C -0.219 175.504 175.900 -0.294 0.000 1.172 7 Y CA 0.201 57.849 58.100 -0.754 0.000 1.280 7 Y CB 0.627 38.736 38.460 -0.586 0.000 1.234 7 Y HN 0.532 nan 8.280 nan 0.000 0.512 8 H N 7.801 126.195 119.070 -1.126 0.000 2.547 8 H HA 0.260 4.822 4.556 0.011 0.000 0.342 8 H C -2.215 172.440 175.328 -1.123 0.000 1.048 8 H CA -2.458 53.092 56.048 -0.830 0.000 1.204 8 H CB 2.533 31.994 29.762 -0.501 0.000 1.493 8 H HN 0.551 nan 8.280 nan 0.000 0.511 9 P HA 0.171 nan 4.420 nan 0.000 0.257 9 P C -0.286 176.768 177.300 -0.410 0.000 1.325 9 P CA 0.235 62.947 63.100 -0.647 0.000 0.850 9 P CB 0.662 32.159 31.700 -0.338 0.000 1.324 10 I N -0.794 119.502 120.570 -0.456 0.000 2.686 10 I HA 0.169 4.346 4.170 0.012 0.000 0.295 10 I C 0.307 176.379 176.117 -0.076 0.000 1.114 10 I CA -0.978 60.201 61.300 -0.201 0.000 1.038 10 I CB 2.463 40.361 38.000 -0.169 0.000 1.238 10 I HN -0.267 nan 8.210 nan 0.000 0.420 11 S N 4.866 120.543 115.700 -0.038 0.000 2.552 11 S HA 0.177 4.654 4.470 0.012 0.000 0.289 11 S C 0.707 175.270 174.600 -0.061 0.000 1.304 11 S CA 0.188 58.378 58.200 -0.017 0.000 1.063 11 S CB 0.306 63.513 63.200 0.011 0.000 0.848 11 S HN 0.571 nan 8.310 nan 0.000 0.499 12 L N 2.978 124.097 121.223 -0.174 0.000 2.640 12 L HA 0.316 4.663 4.340 0.012 0.000 0.230 12 L C 1.122 177.896 176.870 -0.160 0.000 1.123 12 L CA -0.035 54.577 54.840 -0.379 0.000 0.900 12 L CB -0.099 41.290 42.059 -1.117 0.000 1.146 12 L HN 0.711 nan 8.230 nan 0.000 0.484 13 E N 1.384 121.596 120.200 0.019 0.000 2.558 13 E HA -0.135 4.222 4.350 0.012 0.000 0.255 13 E C 0.198 176.811 176.600 0.021 0.000 0.968 13 E CA 0.517 56.962 56.400 0.076 0.000 0.939 13 E CB 0.108 29.831 29.700 0.038 0.000 0.921 13 E HN 0.316 nan 8.360 nan 0.000 0.477 14 N N 0.813 119.532 118.700 0.032 0.000 2.936 14 N HA -0.234 4.513 4.740 0.012 0.000 0.236 14 N C -1.109 174.395 175.510 -0.010 0.000 0.930 14 N CA 0.870 53.926 53.050 0.009 0.000 0.966 14 N CB -0.646 37.842 38.487 0.002 0.000 1.090 14 N HN 0.366 nan 8.380 nan 0.000 0.592 15 Q N -0.282 119.497 119.800 -0.034 0.000 2.259 15 Q HA 0.468 4.815 4.340 0.012 0.000 0.249 15 Q C 1.402 177.366 176.000 -0.059 0.000 0.914 15 Q CA 0.225 55.989 55.803 -0.065 0.000 0.904 15 Q CB 1.518 30.184 28.738 -0.121 0.000 1.213 15 Q HN 0.434 nan 8.270 nan 0.000 0.428 16 T N -2.958 111.560 114.554 -0.059 0.000 2.985 16 T HA 0.175 4.532 4.350 0.012 0.000 0.254 16 T C 0.408 175.058 174.700 -0.083 0.000 1.021 16 T CA 0.277 62.347 62.100 -0.050 0.000 0.957 16 T CB 0.224 69.071 68.868 -0.034 0.000 1.047 16 T HN 0.707 nan 8.240 nan 0.000 0.511 17 Q N -0.016 119.715 119.800 -0.114 0.000 2.575 17 Q HA 0.607 4.954 4.340 0.012 0.000 0.290 17 Q C -1.528 174.354 176.000 -0.197 0.000 0.963 17 Q CA -1.176 54.531 55.803 -0.161 0.000 0.783 17 Q CB 1.723 30.368 28.738 -0.155 0.000 1.467 17 Q HN 0.549 nan 8.270 nan 0.000 0.402 18 C N -1.521 117.616 119.300 -0.271 0.000 3.275 18 C HA 0.666 5.133 4.460 0.012 0.000 0.340 18 C C -1.775 173.023 174.990 -0.320 0.000 1.366 18 C CA -0.795 58.077 59.018 -0.244 0.000 1.227 18 C CB 0.205 27.759 27.740 -0.310 0.000 1.512 18 C HN 0.888 nan 8.230 nan 0.000 0.461 19 Y N 1.645 121.924 120.300 -0.034 0.000 2.320 19 Y HA 0.643 5.201 4.550 0.012 0.000 0.334 19 Y C 0.859 176.793 175.900 0.055 0.000 1.055 19 Y CA -0.435 57.665 58.100 -0.001 0.000 1.143 19 Y CB 0.928 39.395 38.460 0.011 0.000 1.193 19 Y HN 0.631 nan 8.280 nan 0.000 0.477 20 L N 2.589 123.912 121.223 0.167 0.000 2.476 20 L HA 0.164 4.511 4.340 0.012 0.000 0.264 20 L C 0.814 177.781 176.870 0.162 0.000 1.224 20 L CA -0.466 54.473 54.840 0.165 0.000 0.821 20 L CB 0.440 42.560 42.059 0.102 0.000 1.101 20 L HN 0.740 nan 8.230 nan 0.000 0.488 21 S N -0.099 115.667 115.700 0.111 0.000 2.596 21 S HA 0.016 4.493 4.470 0.012 0.000 0.260 21 S C 0.872 175.503 174.600 0.051 0.000 1.336 21 S CA -0.469 57.750 58.200 0.032 0.000 0.993 21 S CB 0.861 64.045 63.200 -0.027 0.000 0.923 21 S HN 0.678 nan 8.310 nan 0.000 0.567 22 E N 0.727 120.945 120.200 0.030 0.000 2.049 22 E HA -0.219 4.138 4.350 0.012 0.000 0.198 22 E C 1.435 178.064 176.600 0.050 0.000 1.007 22 E CA 1.928 58.348 56.400 0.034 0.000 0.809 22 E CB -0.269 29.441 29.700 0.016 0.000 0.749 22 E HN 0.688 nan 8.360 nan 0.000 0.450 23 D N -0.065 120.364 120.400 0.048 0.000 2.117 23 D HA -0.132 4.515 4.640 0.012 0.000 0.197 23 D C 1.770 178.127 176.300 0.096 0.000 0.987 23 D CA 1.271 55.307 54.000 0.061 0.000 0.829 23 D CB -0.281 40.544 40.800 0.042 0.000 0.961 23 D HN 0.183 nan 8.370 nan 0.000 0.460 24 A N 1.008 123.885 122.820 0.096 0.000 1.898 24 A HA 0.018 4.345 4.320 0.012 0.000 0.216 24 A C 2.318 179.985 177.584 0.138 0.000 1.181 24 A CA 2.077 54.193 52.037 0.132 0.000 0.620 24 A CB -0.751 18.314 19.000 0.110 0.000 0.819 24 A HN 0.222 nan 8.150 nan 0.000 0.442 25 A N 0.439 123.322 122.820 0.106 0.000 1.883 25 A HA -0.256 4.071 4.320 0.012 0.000 0.217 25 A C 2.106 179.741 177.584 0.084 0.000 1.186 25 A CA 1.899 53.991 52.037 0.092 0.000 0.624 25 A CB -0.789 18.262 19.000 0.086 0.000 0.822 25 A HN 0.680 nan 8.150 nan 0.000 0.444 26 N N -1.286 117.467 118.700 0.089 0.000 2.142 26 N HA -0.230 4.517 4.740 0.012 0.000 0.186 26 N C 1.855 177.430 175.510 0.108 0.000 1.023 26 N CA 1.555 54.654 53.050 0.082 0.000 0.852 26 N CB -0.464 38.068 38.487 0.075 0.000 0.998 26 N HN 0.765 nan 8.380 nan 0.000 0.424 27 H N 0.391 119.485 119.070 0.040 0.000 2.357 27 H HA -0.044 4.519 4.556 0.011 0.000 0.301 27 H C 2.010 177.363 175.328 0.041 0.000 1.082 27 H CA 1.484 57.558 56.048 0.042 0.000 1.342 27 H CB 0.276 30.069 29.762 0.051 0.000 1.389 27 H HN 0.052 nan 8.280 nan 0.000 0.511 28 V N 0.887 120.814 119.914 0.022 0.000 2.270 28 V HA -0.190 3.937 4.120 0.012 0.000 0.245 28 V C 2.841 178.908 176.094 -0.044 0.000 1.043 28 V CA 1.745 64.024 62.300 -0.034 0.000 1.014 28 V CB -0.850 31.000 31.823 0.045 0.000 0.645 28 V HN 0.576 nan 8.190 nan 0.000 0.447 29 A N -1.365 121.452 122.820 -0.005 0.000 2.081 29 A HA 0.049 4.376 4.320 0.012 0.000 0.214 29 A C 2.289 179.868 177.584 -0.008 0.000 1.158 29 A CA 0.594 52.630 52.037 -0.002 0.000 0.724 29 A CB -0.074 18.938 19.000 0.020 0.000 0.826 29 A HN 0.364 nan 8.150 nan 0.000 0.463 30 R N -1.147 119.348 120.500 -0.008 0.000 2.140 30 R HA 0.172 4.519 4.340 0.012 0.000 0.200 30 R C 2.026 178.314 176.300 -0.020 0.000 1.069 30 R CA 1.169 57.267 56.100 -0.003 0.000 1.088 30 R CB -0.849 29.461 30.300 0.016 0.000 1.012 30 R HN 0.332 nan 8.270 nan 0.000 0.500 31 V N 2.010 121.901 119.914 -0.039 0.000 2.244 31 V HA -0.147 3.980 4.120 0.012 0.000 0.244 31 V C 2.333 178.358 176.094 -0.116 0.000 1.042 31 V CA 1.651 63.915 62.300 -0.061 0.000 1.006 31 V CB -0.418 31.380 31.823 -0.041 0.000 0.641 31 V HN 0.139 nan 8.190 nan 0.000 0.446 32 L N -1.313 119.782 121.223 -0.212 0.000 2.418 32 L HA 0.154 4.501 4.340 0.012 0.000 0.218 32 L C 1.047 177.867 176.870 -0.085 0.000 1.125 32 L CA 0.190 54.930 54.840 -0.166 0.000 0.835 32 L CB -0.430 41.491 42.059 -0.229 0.000 0.953 32 L HN 0.301 nan 8.230 nan 0.000 0.454 36 E N 0.430 120.628 120.200 -0.003 0.000 2.568 36 E HA 0.369 4.726 4.350 0.012 0.000 0.262 36 E C 1.551 178.148 176.600 -0.006 0.000 0.961 36 E CA 2.093 58.490 56.400 -0.006 0.000 0.945 36 E CB -0.402 29.295 29.700 -0.005 0.000 0.924 36 E HN 1.455 nan 8.360 nan 0.000 0.467 37 G N 2.451 111.246 108.800 -0.008 0.000 2.241 37 G HA2 -0.311 3.656 3.960 0.012 0.000 0.244 37 G HA3 -0.311 3.656 3.960 0.012 0.000 0.244 37 G C 0.042 174.940 174.900 -0.003 0.000 0.998 37 G CA 0.074 45.170 45.100 -0.006 0.000 0.621 37 G HN 0.507 nan 8.290 nan 0.000 0.519 38 E N 1.028 121.227 120.200 -0.001 0.000 2.366 38 E HA 0.435 4.792 4.350 0.012 0.000 0.266 38 E C 0.382 176.986 176.600 0.007 0.000 1.051 38 E CA -0.207 56.196 56.400 0.004 0.000 0.884 38 E CB 0.588 30.290 29.700 0.003 0.000 1.006 38 E HN 0.517 nan 8.360 nan 0.000 0.417 39 Q N 1.588 121.396 119.800 0.014 0.000 2.306 39 Q HA 0.484 4.831 4.340 0.012 0.000 0.241 39 Q C -0.516 175.504 176.000 0.033 0.000 0.948 39 Q CA -0.117 55.699 55.803 0.021 0.000 0.886 39 Q CB 0.977 29.729 28.738 0.024 0.000 1.227 39 Q HN 0.336 nan 8.270 nan 0.000 0.457 40 L N 0.476 121.725 121.223 0.043 0.000 2.409 40 L HA 0.503 4.850 4.340 0.012 0.000 0.255 40 L C -0.839 176.084 176.870 0.088 0.000 1.027 40 L CA -0.762 54.118 54.840 0.067 0.000 0.834 40 L CB 2.334 44.431 42.059 0.064 0.000 1.426 40 L HN 0.599 nan 8.230 nan 0.000 0.411 41 E N 1.629 121.905 120.200 0.127 0.000 2.186 41 E HA 0.489 4.846 4.350 0.012 0.000 0.255 41 E C -1.704 175.052 176.600 0.260 0.000 0.881 41 E CA -0.646 55.853 56.400 0.164 0.000 0.752 41 E CB 1.400 31.181 29.700 0.136 0.000 1.176 41 E HN 0.319 nan 8.360 nan 0.000 0.421 42 L N 4.483 125.862 121.223 0.260 0.000 2.399 42 L HA 0.573 4.920 4.340 0.012 0.000 0.265 42 L C -0.499 176.677 176.870 0.511 0.000 1.089 42 L CA -0.368 54.635 54.840 0.272 0.000 0.802 42 L CB 0.800 42.891 42.059 0.052 0.000 1.180 42 L HN 0.509 nan 8.230 nan 0.000 0.454 43 F N -1.178 118.923 119.950 0.251 0.000 2.628 43 F HA 0.513 5.045 4.527 0.008 0.000 0.309 43 F C -0.419 175.531 175.800 0.250 0.000 1.108 43 F CA -1.499 56.702 58.000 0.335 0.000 0.971 43 F CB 1.109 40.270 39.000 0.268 0.000 1.279 43 F HN 0.455 nan 8.300 nan 0.000 0.441 44 D N -0.310 120.274 120.400 0.307 0.000 2.479 44 D HA 0.361 5.008 4.640 0.012 0.000 0.218 44 D C 1.363 177.797 176.300 0.223 0.000 1.177 44 D CA 0.078 54.099 54.000 0.035 0.000 0.830 44 D CB 0.568 41.386 40.800 0.030 0.000 1.014 44 D HN 1.374 nan 8.370 nan 0.000 0.503 45 G N 0.575 109.638 108.800 0.438 0.000 2.175 45 G HA2 -0.321 3.646 3.960 0.012 0.000 0.244 45 G HA3 -0.321 3.646 3.960 0.012 0.000 0.244 45 G C 0.954 176.028 174.900 0.290 0.000 0.982 45 G CA 0.500 45.840 45.100 0.402 0.000 0.641 45 G HN 0.751 nan 8.290 nan 0.000 0.527 46 S N -0.290 115.600 115.700 0.317 0.000 2.577 46 S HA 0.295 4.772 4.470 0.012 0.000 0.219 46 S C 1.136 175.918 174.600 0.303 0.000 0.962 46 S CA 0.921 59.304 58.200 0.305 0.000 0.921 46 S CB 0.034 63.439 63.200 0.342 0.000 0.789 46 S HN 1.121 nan 8.310 nan 0.000 0.497 47 N N 0.731 119.554 118.700 0.205 0.000 2.850 47 N HA -0.164 4.583 4.740 0.012 0.000 0.249 47 N C -1.069 174.335 175.510 -0.176 0.000 1.060 47 N CA 1.009 54.071 53.050 0.020 0.000 0.825 47 N CB -1.896 36.557 38.487 -0.056 0.000 1.132 47 N HN 0.774 nan 8.380 nan 0.000 0.564 48 H N -0.245 118.865 119.070 0.067 0.000 2.573 48 H HA 0.713 5.272 4.556 0.005 0.000 0.351 48 H C 0.744 176.045 175.328 -0.046 0.000 1.163 48 H CA -0.290 55.716 56.048 -0.069 0.000 1.205 48 H CB 1.277 30.905 29.762 -0.223 0.000 1.605 48 H HN 0.211 nan 8.280 nan 0.000 0.525 49 I N -1.063 119.482 120.570 -0.041 0.000 2.750 49 I HA 0.511 4.688 4.170 0.012 0.000 0.308 49 I C -1.278 174.740 176.117 -0.165 0.000 1.016 49 I CA -1.031 60.301 61.300 0.052 0.000 1.098 49 I CB 1.861 39.901 38.000 0.066 0.000 1.279 49 I HN 0.462 nan 8.210 nan 0.000 0.454 50 Y N 3.050 123.423 120.300 0.122 0.000 2.488 50 Y HA 0.411 4.968 4.550 0.013 0.000 0.330 50 Y C -2.462 173.467 175.900 0.048 0.000 1.013 50 Y CA -2.376 55.764 58.100 0.067 0.000 1.304 50 Y CB 1.311 39.792 38.460 0.036 0.000 1.098 50 Y HN 0.403 nan 8.280 nan 0.000 0.498 51 P HA 0.224 nan 4.420 nan 0.000 0.264 51 P C -0.450 176.900 177.300 0.083 0.000 1.193 51 P CA 0.468 63.624 63.100 0.093 0.000 0.763 51 P CB 1.515 33.248 31.700 0.055 0.000 0.810 52 A N 3.281 126.137 122.820 0.060 0.000 2.569 52 A HA 0.749 5.076 4.320 0.012 0.000 0.290 52 A C -0.967 176.624 177.584 0.011 0.000 1.136 52 A CA -0.653 51.400 52.037 0.026 0.000 0.710 52 A CB 1.770 20.774 19.000 0.008 0.000 1.303 52 A HN 0.438 nan 8.150 nan 0.000 0.413 53 K N 0.352 120.746 120.400 -0.010 0.000 2.426 53 K HA 0.555 4.881 4.320 0.012 0.000 0.251 53 K C -1.303 175.280 176.600 -0.029 0.000 0.941 53 K CA -0.604 55.676 56.287 -0.012 0.000 0.808 53 K CB 2.117 34.610 32.500 -0.012 0.000 1.265 53 K HN 0.624 nan 8.250 nan 0.000 0.432 54 I N 4.556 125.114 120.570 -0.021 0.000 2.533 54 I HA 0.010 4.187 4.170 0.012 0.000 0.284 54 I C 1.509 177.604 176.117 -0.036 0.000 1.109 54 I CA 0.308 61.590 61.300 -0.030 0.000 1.412 54 I CB 0.402 38.393 38.000 -0.014 0.000 1.396 54 I HN 0.630 nan 8.210 nan 0.000 0.543 55 I N 1.602 122.138 120.570 -0.056 0.000 4.139 55 I HA 0.364 4.541 4.170 0.012 0.000 0.320 55 I C -0.004 176.090 176.117 -0.039 0.000 1.290 55 I CA 0.111 61.381 61.300 -0.051 0.000 1.253 55 I CB 0.285 38.244 38.000 -0.068 0.000 1.122 55 I HN 0.465 nan 8.210 nan 0.000 0.421 56 E N 1.508 121.685 120.200 -0.040 0.000 2.274 56 E HA 0.367 4.724 4.350 0.012 0.000 0.269 56 E C -1.201 175.406 176.600 0.012 0.000 0.891 56 E CA -0.399 55.997 56.400 -0.006 0.000 0.784 56 E CB 2.386 32.097 29.700 0.018 0.000 1.225 56 E HN 0.085 nan 8.360 nan 0.000 0.412 57 S N 3.651 119.362 115.700 0.018 0.000 2.516 57 S HA 0.331 4.808 4.470 0.012 0.000 0.268 57 S C -0.695 173.922 174.600 0.029 0.000 1.251 57 S CA -0.618 57.596 58.200 0.023 0.000 1.153 57 S CB -0.186 63.021 63.200 0.011 0.000 1.009 57 S HN 0.448 nan 8.310 nan 0.000 0.479 58 N N 2.253 120.979 118.700 0.044 0.000 2.813 58 N HA 0.531 5.278 4.740 0.012 0.000 0.320 58 N C -0.314 175.216 175.510 0.034 0.000 1.315 58 N CA -0.709 52.364 53.050 0.039 0.000 0.871 58 N CB 0.317 38.835 38.487 0.052 0.000 1.241 58 N HN 0.535 nan 8.380 nan 0.000 0.602 59 K N -0.198 120.218 120.400 0.026 0.000 2.253 59 K HA 0.553 4.880 4.320 0.012 0.000 0.277 59 K C 0.693 177.304 176.600 0.017 0.000 1.053 59 K CA 0.074 56.373 56.287 0.020 0.000 0.892 59 K CB -0.529 31.978 32.500 0.013 0.000 1.102 59 K HN 0.895 nan 8.250 nan 0.000 0.469 60 K N -0.867 119.545 120.400 0.020 0.000 3.573 60 K HA -0.125 4.202 4.320 0.012 0.000 0.280 60 K C 0.501 177.114 176.600 0.021 0.000 1.257 60 K CA 2.133 58.427 56.287 0.013 0.000 0.990 60 K CB -2.808 29.689 32.500 -0.006 0.000 1.297 60 K HN 2.444 nan 8.250 nan 0.000 0.488 61 S N -1.719 114.010 115.700 0.049 0.000 2.535 61 S HA 0.722 5.199 4.470 0.012 0.000 0.272 61 S C -0.807 173.881 174.600 0.147 0.000 1.149 61 S CA -0.095 58.169 58.200 0.106 0.000 0.888 61 S CB 2.372 65.620 63.200 0.080 0.000 1.110 61 S HN 1.199 nan 8.310 nan 0.000 0.463 62 V N 2.590 122.610 119.914 0.177 0.000 2.409 62 V HA 0.534 4.661 4.120 0.012 0.000 0.290 62 V C -0.249 175.886 176.094 0.068 0.000 1.017 62 V CA -0.557 61.806 62.300 0.106 0.000 0.841 62 V CB 1.575 33.437 31.823 0.065 0.000 1.003 62 V HN 0.960 nan 8.190 nan 0.000 0.426 63 K N 4.015 124.387 120.400 -0.046 0.000 2.183 63 K HA 0.778 5.104 4.320 0.012 0.000 0.274 63 K C -0.669 175.806 176.600 -0.208 0.000 1.009 63 K CA -0.448 55.649 56.287 -0.316 0.000 0.888 63 K CB 1.770 34.007 32.500 -0.439 0.000 1.078 63 K HN 0.619 nan 8.250 nan 0.000 0.459 64 V N 0.612 120.386 119.914 -0.233 0.000 3.001 64 V HA 0.572 4.699 4.120 0.012 0.000 0.314 64 V C -0.814 175.180 176.094 -0.166 0.000 1.099 64 V CA -0.924 61.281 62.300 -0.159 0.000 0.989 64 V CB 1.647 33.391 31.823 -0.131 0.000 1.040 64 V HN 0.932 nan 8.190 nan 0.000 0.434 65 E N 3.064 123.198 120.200 -0.109 0.000 2.212 65 E HA 0.612 4.969 4.350 0.012 0.000 0.270 65 E C -1.288 175.272 176.600 -0.068 0.000 0.956 65 E CA -0.993 55.352 56.400 -0.093 0.000 0.825 65 E CB 2.240 31.902 29.700 -0.064 0.000 1.167 65 E HN 0.530 nan 8.360 nan 0.000 0.400 66 I N 3.394 123.929 120.570 -0.057 0.000 2.321 66 I HA 0.110 4.287 4.170 0.012 0.000 0.291 66 I C 0.699 176.830 176.117 0.023 0.000 0.998 66 I CA -0.602 60.691 61.300 -0.011 0.000 1.227 66 I CB 1.063 39.047 38.000 -0.026 0.000 1.368 66 I HN 0.764 nan 8.210 nan 0.000 0.466 67 L N 5.336 126.585 121.223 0.044 0.000 2.585 67 L HA 0.383 4.729 4.340 0.012 0.000 0.226 67 L C 0.944 177.840 176.870 0.043 0.000 1.113 67 L CA 0.119 54.980 54.840 0.034 0.000 0.876 67 L CB 0.264 42.339 42.059 0.026 0.000 1.072 67 L HN 0.813 nan 8.230 nan 0.000 0.468 68 G N -0.105 108.739 108.800 0.073 0.000 2.342 68 G HA2 0.423 4.389 3.960 0.012 0.000 0.297 68 G HA3 0.423 4.389 3.960 0.012 0.000 0.297 68 G C -1.803 173.117 174.900 0.034 0.000 1.313 68 G CA -0.757 44.370 45.100 0.046 0.000 0.830 68 G HN -0.076 nan 8.290 nan 0.000 0.506 69 R N 0.430 120.893 120.500 -0.061 0.000 2.518 69 R HA 0.489 4.836 4.340 0.012 0.000 0.287 69 R C -1.299 174.925 176.300 -0.126 0.000 1.135 69 R CA -0.491 55.456 56.100 -0.255 0.000 0.967 69 R CB 1.256 31.416 30.300 -0.234 0.000 1.212 69 R HN 0.716 nan 8.270 nan 0.000 0.422 70 E N 4.595 124.728 120.200 -0.113 0.000 2.293 70 E HA 0.231 4.588 4.350 0.012 0.000 0.270 70 E C -1.119 175.476 176.600 -0.008 0.000 0.879 70 E CA -1.195 55.199 56.400 -0.011 0.000 0.756 70 E CB 2.444 32.124 29.700 -0.034 0.000 1.208 70 E HN 0.300 nan 8.360 nan 0.000 0.428 71 L N 1.839 123.038 121.223 -0.041 0.000 2.410 71 L HA 0.422 4.769 4.340 0.012 0.000 0.273 71 L C -0.686 176.075 176.870 -0.183 0.000 1.152 71 L CA 0.392 55.053 54.840 -0.298 0.000 0.855 71 L CB 0.678 42.596 42.059 -0.234 0.000 1.129 71 L HN 0.780 nan 8.230 nan 0.000 0.463 72 A N 4.092 126.791 122.820 -0.202 0.000 3.156 72 A HA 0.292 4.619 4.320 0.012 0.000 0.311 72 A C -0.883 176.634 177.584 -0.113 0.000 1.129 72 A CA -0.622 51.343 52.037 -0.121 0.000 0.809 72 A CB -0.158 18.788 19.000 -0.091 0.000 1.257 72 A HN 0.654 nan 8.150 nan 0.000 0.491 73 D N 1.517 121.856 120.400 -0.102 0.000 2.338 73 D HA 0.236 4.883 4.640 0.012 0.000 0.255 73 D C 0.396 176.664 176.300 -0.054 0.000 1.237 73 D CA 0.390 54.346 54.000 -0.074 0.000 0.883 73 D CB 0.792 41.556 40.800 -0.060 0.000 1.087 73 D HN 0.215 nan 8.370 nan 0.000 0.485 74 K N 3.094 123.461 120.400 -0.055 0.000 2.618 74 K HA 0.160 4.487 4.320 0.012 0.000 0.207 74 K C -0.124 176.455 176.600 -0.034 0.000 1.058 74 K CA -0.357 55.901 56.287 -0.048 0.000 1.086 74 K CB 0.622 33.079 32.500 -0.070 0.000 0.827 74 K HN 0.433 nan 8.250 nan 0.000 0.481 75 E N 0.979 121.167 120.200 -0.020 0.000 2.319 75 E HA 0.118 4.475 4.350 0.012 0.000 0.268 75 E C -0.015 176.588 176.600 0.005 0.000 1.050 75 E CA -0.197 56.197 56.400 -0.010 0.000 0.878 75 E CB 1.595 31.296 29.700 0.000 0.000 1.066 75 E HN -0.048 nan 8.360 nan 0.000 0.406 76 S N 0.181 115.873 115.700 -0.013 0.000 2.600 76 S HA 0.016 4.493 4.470 0.012 0.000 0.265 76 S C 0.926 175.523 174.600 -0.005 0.000 1.325 76 S CA -0.069 58.108 58.200 -0.039 0.000 1.002 76 S CB 0.233 63.371 63.200 -0.104 0.000 0.921 76 S HN 0.608 nan 8.310 nan 0.000 0.554 77 H N 1.623 120.702 119.070 0.014 0.000 2.548 77 H HA 0.404 4.966 4.556 0.011 0.000 0.265 77 H C 0.250 175.593 175.328 0.026 0.000 0.969 77 H CA -0.243 55.815 56.048 0.016 0.000 1.155 77 H CB -0.077 29.695 29.762 0.016 0.000 1.394 77 H HN 0.289 nan 8.280 nan 0.000 0.570 78 L N 1.658 122.723 121.223 -0.264 0.000 2.312 78 L HA 0.267 4.614 4.340 0.012 0.000 0.281 78 L C -0.061 176.781 176.870 -0.046 0.000 1.070 78 L CA -0.716 54.053 54.840 -0.118 0.000 0.805 78 L CB 1.256 43.233 42.059 -0.137 0.000 1.174 78 L HN 0.171 nan 8.230 nan 0.000 0.434 79 K N 6.061 126.456 120.400 -0.008 0.000 2.262 79 K HA 0.449 4.776 4.320 0.012 0.000 0.282 79 K C -1.274 175.345 176.600 0.032 0.000 1.066 79 K CA -0.336 55.959 56.287 0.013 0.000 0.901 79 K CB 0.409 32.923 32.500 0.022 0.000 1.089 79 K HN 0.701 nan 8.250 nan 0.000 0.476 80 I N 4.142 124.740 120.570 0.045 0.000 2.406 80 I HA 0.178 4.355 4.170 0.012 0.000 0.290 80 I C -0.476 175.733 176.117 0.153 0.000 0.999 80 I CA -0.816 60.535 61.300 0.084 0.000 1.124 80 I CB 1.562 39.598 38.000 0.060 0.000 1.289 80 I HN 0.662 nan 8.210 nan 0.000 0.441 81 H N 6.896 126.020 119.070 0.090 0.000 2.638 81 H HA 0.441 5.005 4.556 0.012 0.000 0.317 81 H C -1.368 174.089 175.328 0.215 0.000 1.006 81 H CA -1.053 55.086 56.048 0.153 0.000 1.222 81 H CB 1.528 31.400 29.762 0.183 0.000 1.419 81 H HN 0.462 nan 8.280 nan 0.000 0.489 82 L N 5.545 127.011 121.223 0.404 0.000 2.265 82 L HA 0.422 4.769 4.340 0.012 0.000 0.288 82 L C 0.074 176.988 176.870 0.075 0.000 1.058 82 L CA -0.022 54.931 54.840 0.188 0.000 0.809 82 L CB 0.935 43.025 42.059 0.053 0.000 1.179 82 L HN 0.778 nan 8.230 nan 0.000 0.429 83 G N 4.102 112.702 108.800 -0.333 0.000 2.428 83 G HA2 0.469 4.436 3.960 0.012 0.000 0.320 83 G HA3 0.469 4.436 3.960 0.012 0.000 0.320 83 G C -0.973 173.553 174.900 -0.623 0.000 1.098 83 G CA -0.339 44.110 45.100 -1.085 0.000 0.984 83 G HN 0.613 nan 8.290 nan 0.000 0.444 84 Q N 2.613 122.172 119.800 -0.402 0.000 2.327 84 Q HA 0.461 4.808 4.340 0.012 0.000 0.270 84 Q C -0.629 175.248 176.000 -0.204 0.000 1.022 84 Q CA -0.535 55.118 55.803 -0.251 0.000 0.773 84 Q CB 1.830 30.452 28.738 -0.193 0.000 1.251 84 Q HN 0.305 nan 8.270 nan 0.000 0.457 85 V N 6.436 126.242 119.914 -0.180 0.000 2.508 85 V HA 0.170 4.297 4.120 0.012 0.000 0.281 85 V C 0.961 176.999 176.094 -0.092 0.000 1.041 85 V CA -0.217 62.002 62.300 -0.135 0.000 1.016 85 V CB -0.212 31.518 31.823 -0.155 0.000 0.984 85 V HN 0.857 nan 8.190 nan 0.000 0.478 94 F N 1.967 121.861 119.950 -0.094 0.000 2.134 94 F HA -0.136 4.398 4.527 0.013 0.000 0.299 94 F C 1.993 177.732 175.800 -0.101 0.000 1.097 94 F CA 2.149 60.103 58.000 -0.077 0.000 1.264 94 F CB -0.165 38.801 39.000 -0.056 0.000 1.001 94 F HN -0.017 nan 8.300 nan 0.000 0.479 95 T N 1.915 116.462 114.554 -0.012 0.000 2.684 95 T HA -0.180 4.176 4.350 0.012 0.000 0.267 95 T C 2.028 176.576 174.700 -0.253 0.000 1.036 95 T CA 1.740 63.753 62.100 -0.144 0.000 1.148 95 T CB -0.312 68.500 68.868 -0.095 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 I N 1.417 121.825 120.570 -0.269 0.000 2.127 96 I HA -0.183 3.994 4.170 0.012 0.000 0.241 96 I C 2.616 178.612 176.117 -0.201 0.000 1.075 96 I CA 1.474 62.634 61.300 -0.234 0.000 1.334 96 I CB -1.487 36.366 38.000 -0.245 0.000 1.040 96 I HN 0.382 nan 8.210 nan 0.000 0.405 97 Q N 1.065 120.733 119.800 -0.221 0.000 2.030 97 Q HA -0.259 4.088 4.340 0.012 0.000 0.204 97 Q C 2.168 178.010 176.000 -0.264 0.000 0.986 97 Q CA 1.981 57.660 55.803 -0.208 0.000 0.843 97 Q CB 0.090 28.715 28.738 -0.188 0.000 0.904 97 Q HN 0.230 nan 8.270 nan 0.000 0.420 98 K N 0.144 120.281 120.400 -0.437 0.000 2.097 98 K HA -0.024 4.303 4.320 0.012 0.000 0.206 98 K C 2.144 178.604 176.600 -0.233 0.000 1.049 98 K CA 1.462 57.514 56.287 -0.390 0.000 0.933 98 K CB -0.320 31.824 32.500 -0.593 0.000 0.717 98 K HN 0.086 nan 8.250 nan 0.000 0.442 99 S N 0.080 115.656 115.700 -0.208 0.000 2.382 99 S HA -0.101 4.376 4.470 0.012 0.000 0.228 99 S C 1.994 176.534 174.600 -0.101 0.000 1.027 99 S CA 1.183 59.306 58.200 -0.128 0.000 0.991 99 S CB -0.259 62.873 63.200 -0.114 0.000 0.823 99 S HN 0.020 nan 8.310 nan 0.000 0.469 100 V N 1.988 121.836 119.914 -0.110 0.000 2.295 100 V HA -0.183 3.944 4.120 0.012 0.000 0.246 100 V C 2.272 178.318 176.094 -0.081 0.000 1.049 100 V CA 1.675 63.925 62.300 -0.083 0.000 1.024 100 V CB -0.695 31.081 31.823 -0.078 0.000 0.648 100 V HN 0.505 nan 8.190 nan 0.000 0.447 101 E N 0.074 120.215 120.200 -0.098 0.000 2.160 101 E HA -0.177 4.180 4.350 0.012 0.000 0.195 101 E C 1.907 178.464 176.600 -0.072 0.000 0.991 101 E CA 1.088 57.437 56.400 -0.084 0.000 0.810 101 E CB -0.171 29.472 29.700 -0.095 0.000 0.742 101 E HN 0.504 nan 8.360 nan 0.000 0.466 102 L N -0.389 120.789 121.223 -0.076 0.000 2.612 102 L HA 0.138 4.485 4.340 0.012 0.000 0.230 102 L C 1.238 178.079 176.870 -0.049 0.000 1.140 102 L CA 0.316 55.121 54.840 -0.059 0.000 0.896 102 L CB 0.151 42.173 42.059 -0.061 0.000 1.065 102 L HN 0.311 nan 8.230 nan 0.000 0.447 103 G N -0.216 108.554 108.800 -0.050 0.000 2.157 103 G HA2 -0.255 3.712 3.960 0.012 0.000 0.239 103 G HA3 -0.255 3.712 3.960 0.012 0.000 0.239 103 G C 0.268 175.149 174.900 -0.031 0.000 0.982 103 G CA 0.075 45.150 45.100 -0.041 0.000 0.650 103 G HN 0.107 nan 8.290 nan 0.000 0.527 104 V N 0.547 120.443 119.914 -0.031 0.000 2.763 104 V HA 0.274 4.401 4.120 0.012 0.000 0.306 104 V C 1.438 177.522 176.094 -0.016 0.000 1.059 104 V CA 1.514 63.806 62.300 -0.014 0.000 1.138 104 V CB 0.726 32.542 31.823 -0.013 0.000 0.940 104 V HN 0.457 nan 8.190 nan 0.000 0.489 105 N N 3.386 122.083 118.700 -0.005 0.000 2.387 105 N HA 0.176 4.923 4.740 0.012 0.000 0.176 105 N C -0.743 174.739 175.510 -0.047 0.000 1.022 105 N CA 0.393 53.432 53.050 -0.017 0.000 0.883 105 N CB 0.485 38.969 38.487 -0.004 0.000 1.019 105 N HN 0.484 nan 8.380 nan 0.000 0.435 106 V N 1.151 121.019 119.914 -0.076 0.000 2.851 106 V HA 0.420 4.547 4.120 0.012 0.000 0.307 106 V C -1.206 174.819 176.094 -0.115 0.000 1.129 106 V CA -0.737 61.452 62.300 -0.186 0.000 0.932 106 V CB 2.557 34.070 31.823 -0.517 0.000 1.024 106 V HN 0.001 nan 8.190 nan 0.000 0.426 107 I N 2.732 123.266 120.570 -0.060 0.000 2.447 107 I HA 0.480 4.656 4.170 0.012 0.000 0.287 107 I C -0.381 175.774 176.117 0.064 0.000 1.023 107 I CA -0.256 61.057 61.300 0.022 0.000 1.083 107 I CB 2.308 40.295 38.000 -0.022 0.000 1.245 107 I HN 0.531 nan 8.210 nan 0.000 0.434 108 T N 6.964 121.595 114.554 0.129 0.000 2.788 108 T HA 0.378 4.735 4.350 0.012 0.000 0.296 108 T C -2.579 172.091 174.700 -0.049 0.000 1.009 108 T CA -1.495 60.672 62.100 0.111 0.000 0.949 108 T CB 1.289 70.315 68.868 0.263 0.000 0.946 108 T HN 0.224 nan 8.240 nan 0.000 0.453 109 P HA 0.436 nan 4.420 nan 0.000 0.275 109 P C -0.847 176.473 177.300 0.032 0.000 1.227 109 P CA -0.446 62.670 63.100 0.028 0.000 0.781 109 P CB 0.665 32.491 31.700 0.210 0.000 0.906 110 L N 1.703 122.923 121.223 -0.006 0.000 2.388 110 L HA 0.580 4.927 4.340 0.012 0.000 0.264 110 L C -0.684 176.256 176.870 0.117 0.000 0.998 110 L CA -0.863 53.997 54.840 0.033 0.000 0.817 110 L CB 2.125 44.117 42.059 -0.112 0.000 1.338 110 L HN 0.433 nan 8.230 nan 0.000 0.414 111 W N 2.294 123.598 121.300 0.006 0.000 2.496 111 W HA 0.623 5.290 4.660 0.011 0.000 0.327 111 W C -0.125 176.396 176.519 0.004 0.000 1.086 111 W CA -0.129 57.224 57.345 0.012 0.000 1.222 111 W CB 1.678 31.154 29.460 0.026 0.000 1.304 111 W HN 0.568 nan 8.180 nan 0.000 0.547 112 S N 2.793 117.887 115.700 -1.009 0.000 2.632 112 S HA 0.337 4.814 4.470 0.012 0.000 0.289 112 S C 0.358 173.974 174.600 -1.640 0.000 1.115 112 S CA -0.754 56.855 58.200 -0.985 0.000 0.889 112 S CB 1.973 64.894 63.200 -0.466 0.000 1.116 112 S HN 0.696 nan 8.310 nan 0.000 0.486 113 E N 0.556 120.139 120.200 -1.028 0.000 2.130 113 E HA -0.130 4.227 4.350 0.012 0.000 0.196 113 E C 0.881 177.238 176.600 -0.405 0.000 0.998 113 E CA 0.942 56.965 56.400 -0.628 0.000 0.806 113 E CB -0.053 29.535 29.700 -0.186 0.000 0.738 113 E HN 0.417 nan 8.360 nan 0.000 0.459 114 R N 0.329 120.616 120.500 -0.355 0.000 2.507 114 R HA 0.094 4.441 4.340 0.012 0.000 0.298 114 R C 1.963 178.129 176.300 -0.224 0.000 0.999 114 R CA 0.192 56.162 56.100 -0.216 0.000 1.082 114 R CB -0.549 29.661 30.300 -0.151 0.000 1.246 114 R HN 0.333 nan 8.270 nan 0.000 0.553 115 C N -1.420 117.675 119.300 -0.340 0.000 2.432 115 C HA 0.206 4.673 4.460 0.012 0.000 0.282 115 C C 1.682 176.598 174.990 -0.123 0.000 1.388 115 C CA 0.543 59.412 59.018 -0.249 0.000 1.777 115 C CB -0.688 26.852 27.740 -0.333 0.000 1.882 115 C HN 0.645 nan 8.230 nan 0.000 0.520 116 G N -0.264 108.490 108.800 -0.078 0.000 2.175 116 G HA2 -0.149 3.818 3.960 0.012 0.000 0.244 116 G HA3 -0.149 3.818 3.960 0.012 0.000 0.244 116 G C 0.039 174.971 174.900 0.055 0.000 0.982 116 G CA 0.380 45.478 45.100 -0.004 0.000 0.641 116 G HN 1.512 nan 8.290 nan 0.000 0.527 117 V N 0.267 120.242 119.914 0.102 0.000 2.628 117 V HA 0.865 4.992 4.120 0.012 0.000 0.306 117 V C 0.503 176.793 176.094 0.328 0.000 1.045 117 V CA 0.360 62.766 62.300 0.177 0.000 0.905 117 V CB 1.367 33.290 31.823 0.166 0.000 0.997 117 V HN 1.105 nan 8.190 nan 0.000 0.436 118 K N 5.229 125.760 120.400 0.218 0.000 2.368 118 K HA 0.484 4.811 4.320 0.012 0.000 0.282 118 K C -0.331 176.317 176.600 0.081 0.000 1.035 118 K CA -0.128 56.263 56.287 0.173 0.000 0.973 118 K CB 0.526 33.069 32.500 0.072 0.000 0.957 118 K HN 1.076 nan 8.250 nan 0.000 0.474 119 L N 2.458 123.563 121.223 -0.197 0.000 2.615 119 L HA 0.168 4.515 4.340 0.012 0.000 0.271 119 L C -0.399 176.343 176.870 -0.215 0.000 1.183 119 L CA 0.659 55.196 54.840 -0.505 0.000 0.933 119 L CB 0.311 41.717 42.059 -1.088 0.000 1.199 119 L HN 0.779 nan 8.230 nan 0.000 0.487 120 D N 4.001 124.343 120.400 -0.097 0.000 2.330 120 D HA 0.337 4.984 4.640 0.012 0.000 0.249 120 D C 0.690 176.965 176.300 -0.042 0.000 1.306 120 D CA 0.294 54.256 54.000 -0.062 0.000 0.956 120 D CB 1.716 42.500 40.800 -0.028 0.000 1.261 120 D HN 0.664 nan 8.370 nan 0.000 0.544 121 A N 3.753 126.539 122.820 -0.056 0.000 1.873 121 A HA -0.260 4.067 4.320 0.012 0.000 0.218 121 A C 1.718 179.282 177.584 -0.033 0.000 1.193 121 A CA 2.035 54.050 52.037 -0.036 0.000 0.629 121 A CB -0.339 18.636 19.000 -0.041 0.000 0.826 121 A HN 0.662 nan 8.150 nan 0.000 0.447 122 E N 0.060 120.237 120.200 -0.038 0.000 2.047 122 E HA 0.028 4.384 4.350 0.012 0.000 0.191 122 E C 1.709 178.277 176.600 -0.052 0.000 0.987 122 E CA 0.905 57.280 56.400 -0.041 0.000 0.799 122 E CB -0.725 28.953 29.700 -0.037 0.000 0.752 122 E HN 0.635 nan 8.360 nan 0.000 0.449 126 K N 0.836 121.140 120.400 -0.160 0.000 2.026 126 K HA 0.000 4.327 4.320 0.012 0.000 0.208 126 K C 2.231 178.650 176.600 -0.303 0.000 1.048 126 K CA 2.123 58.303 56.287 -0.180 0.000 0.929 126 K CB -0.818 31.600 32.500 -0.137 0.000 0.713 126 K HN 0.354 nan 8.250 nan 0.000 0.439 127 K N 0.205 120.329 120.400 -0.460 0.000 2.063 127 K HA 0.049 4.376 4.320 0.012 0.000 0.208 127 K C 2.016 177.937 176.600 -1.131 0.000 1.048 127 K CA 1.524 57.278 56.287 -0.890 0.000 0.928 127 K CB -0.421 31.352 32.500 -1.213 0.000 0.713 127 K HN 0.455 nan 8.250 nan 0.000 0.442 128 I N 0.829 120.951 120.570 -0.748 0.000 2.335 128 I HA -0.376 3.801 4.170 0.012 0.000 0.251 128 I C 2.274 178.322 176.117 -0.116 0.000 1.129 128 I CA 1.322 62.465 61.300 -0.263 0.000 1.402 128 I CB -0.227 37.751 38.000 -0.037 0.000 1.069 128 I HN 0.304 nan 8.210 nan 0.000 0.424 129 Q N 0.197 119.900 119.800 -0.161 0.000 2.050 129 Q HA -0.274 4.073 4.340 0.012 0.000 0.202 129 Q C 2.273 178.234 176.000 -0.066 0.000 0.980 129 Q CA 1.626 57.379 55.803 -0.084 0.000 0.840 129 Q CB -0.131 28.555 28.738 -0.087 0.000 0.898 129 Q HN 0.570 nan 8.270 nan 0.000 0.424 130 Q N -0.785 118.931 119.800 -0.141 0.000 2.124 130 Q HA -0.169 4.178 4.340 0.012 0.000 0.202 130 Q C 1.749 177.798 176.000 0.082 0.000 0.977 130 Q CA 1.043 56.803 55.803 -0.071 0.000 0.850 130 Q CB -0.025 28.628 28.738 -0.142 0.000 0.901 130 Q HN 0.485 nan 8.270 nan 0.000 0.429 131 W N 0.873 122.167 121.300 -0.009 0.000 2.402 131 W HA -0.092 4.575 4.660 0.011 0.000 0.286 131 W C 2.192 178.694 176.519 -0.028 0.000 1.221 131 W CA 0.667 58.002 57.345 -0.015 0.000 1.257 131 W CB -0.806 28.648 29.460 -0.010 0.000 1.120 131 W HN 0.256 nan 8.180 nan 0.000 0.551 132 Q N 1.074 120.982 119.800 0.181 0.000 2.135 132 Q HA -0.188 4.159 4.340 0.012 0.000 0.204 132 Q C 1.940 177.956 176.000 0.026 0.000 0.981 132 Q CA 1.927 57.775 55.803 0.075 0.000 0.856 132 Q CB -0.240 28.521 28.738 0.039 0.000 0.902 132 Q HN 0.079 nan 8.270 nan 0.000 0.425 133 K N -0.533 119.888 120.400 0.036 0.000 2.148 133 K HA -0.006 4.321 4.320 0.012 0.000 0.204 133 K C 1.870 178.481 176.600 0.020 0.000 1.050 133 K CA 1.110 57.406 56.287 0.015 0.000 0.942 133 K CB -0.082 32.430 32.500 0.021 0.000 0.724 133 K HN 0.234 nan 8.250 nan 0.000 0.446 134 I N 0.412 121.020 120.570 0.063 0.000 2.286 134 I HA -0.286 3.891 4.170 0.012 0.000 0.248 134 I C 2.262 178.381 176.117 0.003 0.000 1.115 134 I CA 1.100 62.428 61.300 0.046 0.000 1.392 134 I CB -0.247 37.805 38.000 0.086 0.000 1.065 134 I HN 0.170 nan 8.210 nan 0.000 0.418 135 A N 0.973 123.793 122.820 0.000 0.000 1.898 135 A HA -0.156 4.171 4.320 0.012 0.000 0.216 135 A C 2.292 179.843 177.584 -0.055 0.000 1.181 135 A CA 1.310 53.326 52.037 -0.034 0.000 0.620 135 A CB -0.763 18.218 19.000 -0.032 0.000 0.819 135 A HN 0.346 nan 8.150 nan 0.000 0.442 136 I N -0.108 120.406 120.570 -0.093 0.000 2.151 136 I HA -0.350 3.826 4.170 0.012 0.000 0.243 136 I C 2.967 179.080 176.117 -0.007 0.000 1.080 136 I CA 1.338 62.550 61.300 -0.147 0.000 1.339 136 I CB -0.383 37.479 38.000 -0.230 0.000 1.039 136 I HN 0.378 nan 8.210 nan 0.000 0.409 137 A N 0.526 123.344 122.820 -0.004 0.000 1.972 137 A HA -0.112 4.215 4.320 0.012 0.000 0.219 137 A C 2.521 180.115 177.584 0.017 0.000 1.169 137 A CA 1.688 53.733 52.037 0.013 0.000 0.635 137 A CB -0.708 18.281 19.000 -0.018 0.000 0.810 137 A HN 0.457 nan 8.150 nan 0.000 0.446 138 A N -1.036 121.779 122.820 -0.008 0.000 1.933 138 A HA -0.156 4.170 4.320 0.012 0.000 0.218 138 A C 2.273 179.844 177.584 -0.022 0.000 1.175 138 A CA 1.652 53.673 52.037 -0.027 0.000 0.628 138 A CB -1.177 17.790 19.000 -0.056 0.000 0.814 138 A HN 0.588 nan 8.150 nan 0.000 0.444 139 C N -0.789 118.514 119.300 0.003 0.000 2.440 139 C HA -0.050 4.417 4.460 0.012 0.000 0.278 139 C C 2.616 177.570 174.990 -0.060 0.000 1.295 139 C CA 1.011 60.015 59.018 -0.022 0.000 1.738 139 C CB -1.226 26.561 27.740 0.078 0.000 1.987 139 C HN 0.684 nan 8.230 nan 0.000 0.492 140 E N 0.197 120.484 120.200 0.145 0.000 2.058 140 E HA -0.274 4.083 4.350 0.012 0.000 0.194 140 E C 2.366 178.988 176.600 0.037 0.000 0.997 140 E CA 1.202 57.711 56.400 0.181 0.000 0.801 140 E CB -0.303 29.558 29.700 0.268 0.000 0.746 140 E HN 0.577 nan 8.360 nan 0.000 0.450 141 Q N 0.680 120.494 119.800 0.023 0.000 2.020 141 Q HA -0.166 4.181 4.340 0.012 0.000 0.202 141 Q C 2.401 178.382 176.000 -0.031 0.000 0.982 141 Q CA 2.026 57.830 55.803 0.001 0.000 0.838 141 Q CB -0.350 28.387 28.738 -0.001 0.000 0.899 141 Q HN 0.524 nan 8.270 nan 0.000 0.423 142 C N -1.646 117.621 119.300 -0.056 0.000 2.626 142 C HA 0.544 5.011 4.460 0.012 0.000 0.266 142 C C 1.640 176.572 174.990 -0.095 0.000 1.317 142 C CA 0.471 59.449 59.018 -0.067 0.000 1.716 142 C CB -0.544 27.157 27.740 -0.066 0.000 1.819 142 C HN 0.705 nan 8.230 nan 0.000 0.578 143 G N 0.592 109.304 108.800 -0.146 0.000 2.195 143 G HA2 -0.213 3.754 3.960 0.012 0.000 0.246 143 G HA3 -0.213 3.754 3.960 0.012 0.000 0.246 143 G C 0.193 174.941 174.900 -0.253 0.000 0.984 143 G CA 0.000 44.985 45.100 -0.192 0.000 0.633 143 G HN 0.701 nan 8.290 nan 0.000 0.525 144 R N 0.521 120.886 120.500 -0.225 0.000 2.537 144 R HA 0.276 4.623 4.340 0.012 0.000 0.280 144 R C 0.569 176.690 176.300 -0.299 0.000 1.058 144 R CA 0.122 56.109 56.100 -0.188 0.000 1.057 144 R CB 0.223 30.462 30.300 -0.103 0.000 0.973 144 R HN 0.181 nan 8.270 nan 0.000 0.438 145 N N 2.115 120.723 118.700 -0.153 0.000 2.205 145 N HA 0.160 4.907 4.740 0.012 0.000 0.201 145 N C -0.340 175.293 175.510 0.205 0.000 1.128 145 N CA 0.334 53.377 53.050 -0.013 0.000 0.867 145 N CB 0.781 39.257 38.487 -0.019 0.000 0.996 145 N HN 0.434 nan 8.380 nan 0.000 0.503 146 I N 1.213 121.857 120.570 0.124 0.000 2.406 146 I HA 0.246 4.423 4.170 0.012 0.000 0.290 146 I C -0.495 175.687 176.117 0.108 0.000 0.999 146 I CA -0.819 60.564 61.300 0.138 0.000 1.124 146 I CB 2.500 40.547 38.000 0.078 0.000 1.289 146 I HN -0.368 nan 8.210 nan 0.000 0.441 147 V N 8.195 128.176 119.914 0.111 0.000 2.385 147 V HA 0.263 4.390 4.120 0.012 0.000 0.269 147 V C -1.968 174.124 176.094 -0.002 0.000 1.043 147 V CA -1.532 60.780 62.300 0.020 0.000 0.906 147 V CB 0.737 32.493 31.823 -0.111 0.000 0.995 147 V HN 0.586 nan 8.190 nan 0.000 0.467 148 P HA 0.120 nan 4.420 nan 0.000 0.267 148 P C -0.233 177.054 177.300 -0.021 0.000 1.200 148 P CA -0.140 62.948 63.100 -0.020 0.000 0.772 148 P CB 0.616 32.297 31.700 -0.030 0.000 0.855 149 E N 2.015 122.203 120.200 -0.019 0.000 2.259 149 E HA 0.212 4.569 4.350 0.012 0.000 0.281 149 E C -0.613 175.988 176.600 0.001 0.000 1.027 149 E CA -0.576 55.820 56.400 -0.006 0.000 0.838 149 E CB 0.397 30.092 29.700 -0.008 0.000 1.066 149 E HN 0.210 nan 8.360 nan 0.000 0.401 150 I N 5.296 125.887 120.570 0.035 0.000 2.291 150 I HA 0.250 4.427 4.170 0.012 0.000 0.290 150 I C 0.708 176.879 176.117 0.090 0.000 1.050 150 I CA -0.184 61.163 61.300 0.078 0.000 1.245 150 I CB 0.338 38.426 38.000 0.147 0.000 1.405 150 I HN 0.518 nan 8.210 nan 0.000 0.478 151 R N 6.080 126.634 120.500 0.091 0.000 2.649 151 R HA 0.369 4.715 4.340 0.012 0.000 0.270 151 R C -2.175 174.197 176.300 0.121 0.000 1.105 151 R CA -1.355 54.806 56.100 0.103 0.000 1.193 151 R CB 0.037 30.414 30.300 0.128 0.000 1.120 151 R HN 0.287 nan 8.270 nan 0.000 0.561 152 P HA -0.030 nan 4.420 nan 0.000 0.271 152 P C -0.349 177.025 177.300 0.123 0.000 1.218 152 P CA -0.289 62.869 63.100 0.097 0.000 0.780 152 P CB 0.423 32.169 31.700 0.076 0.000 0.901 156 L N 1.708 123.078 121.223 0.245 0.000 2.083 156 L HA -0.194 4.153 4.340 0.012 0.000 0.209 156 L C 1.939 178.950 176.870 0.236 0.000 1.083 156 L CA 1.730 56.679 54.840 0.182 0.000 0.752 156 L CB 0.008 42.088 42.059 0.035 0.000 0.899 156 L HN 0.633 nan 8.230 nan 0.000 0.433 157 Q N -0.460 119.455 119.800 0.192 0.000 2.119 157 Q HA -0.199 4.148 4.340 0.012 0.000 0.201 157 Q C 1.678 177.784 176.000 0.177 0.000 0.972 157 Q CA 1.664 57.562 55.803 0.159 0.000 0.847 157 Q CB -0.056 28.758 28.738 0.128 0.000 0.903 157 Q HN 0.621 nan 8.270 nan 0.000 0.433 158 D N -0.371 120.148 120.400 0.200 0.000 2.149 158 D HA -0.146 4.501 4.640 0.012 0.000 0.201 158 D C 1.380 177.804 176.300 0.206 0.000 0.972 158 D CA 0.622 54.724 54.000 0.171 0.000 0.835 158 D CB -0.313 40.580 40.800 0.155 0.000 0.966 158 D HN 0.329 nan 8.370 nan 0.000 0.476 159 W N 1.445 122.799 121.300 0.090 0.000 2.358 159 W HA -0.235 4.432 4.660 0.011 0.000 0.303 159 W C 2.164 178.740 176.519 0.095 0.000 1.208 159 W CA 1.022 58.417 57.345 0.082 0.000 1.274 159 W CB -0.392 29.116 29.460 0.080 0.000 1.138 159 W HN -0.070 nan 8.180 nan 0.000 0.515 160 C N 0.602 120.059 119.300 0.261 0.000 2.419 160 C HA -0.043 4.424 4.460 0.012 0.000 0.283 160 C C 2.785 177.800 174.990 0.041 0.000 1.373 160 C CA 1.446 60.580 59.018 0.193 0.000 1.781 160 C CB -1.886 26.014 27.740 0.267 0.000 1.886 160 C HN 0.466 nan 8.230 nan 0.000 0.520 161 A N -0.300 122.526 122.820 0.009 0.000 2.238 161 A HA 0.107 4.434 4.320 0.012 0.000 0.210 161 A C 0.653 178.190 177.584 -0.079 0.000 1.179 161 A CA 0.055 52.085 52.037 -0.012 0.000 0.827 161 A CB -0.201 18.816 19.000 0.029 0.000 0.856 161 A HN 0.669 nan 8.150 nan 0.000 0.488 162 E N 1.503 121.605 120.200 -0.163 0.000 2.392 162 E HA 0.144 4.501 4.350 0.012 0.000 0.264 162 E C -0.891 175.586 176.600 -0.206 0.000 1.024 162 E CA -0.052 56.242 56.400 -0.177 0.000 0.903 162 E CB 0.332 29.892 29.700 -0.234 0.000 0.963 162 E HN 0.335 nan 8.360 nan 0.000 0.432 163 N N 3.111 121.730 118.700 -0.135 0.000 2.540 163 N HA 0.101 4.848 4.740 0.012 0.000 0.275 163 N C -1.299 174.155 175.510 -0.094 0.000 1.053 163 N CA -0.367 52.607 53.050 -0.127 0.000 0.876 163 N CB 1.264 39.697 38.487 -0.092 0.000 1.284 163 N HN 0.448 nan 8.380 nan 0.000 0.518 164 D N -0.107 120.231 120.400 -0.103 0.000 2.837 164 D HA 0.217 4.864 4.640 0.012 0.000 0.340 164 D C 1.013 177.276 176.300 -0.062 0.000 1.451 164 D CA -0.547 53.417 54.000 -0.060 0.000 0.798 164 D CB -0.151 40.632 40.800 -0.028 0.000 1.169 164 D HN 0.594 nan 8.370 nan 0.000 0.449 165 G N -0.566 108.185 108.800 -0.081 0.000 2.184 165 G HA2 -0.096 3.871 3.960 0.012 0.000 0.264 165 G HA3 -0.096 3.871 3.960 0.012 0.000 0.264 165 G C 0.492 175.333 174.900 -0.098 0.000 0.975 165 G CA 0.098 45.151 45.100 -0.079 0.000 0.642 165 G HN 0.945 nan 8.290 nan 0.000 0.536 166 A N -0.424 122.321 122.820 -0.125 0.000 2.295 166 A HA 0.806 5.133 4.320 0.012 0.000 0.318 166 A C 0.228 177.695 177.584 -0.196 0.000 1.134 166 A CA -0.294 51.661 52.037 -0.137 0.000 0.827 166 A CB 1.103 20.033 19.000 -0.117 0.000 1.136 166 A HN 1.485 nan 8.150 nan 0.000 0.493 167 L N 1.437 122.547 121.223 -0.188 0.000 2.418 167 L HA 0.255 4.602 4.340 0.012 0.000 0.274 167 L C 0.122 176.824 176.870 -0.280 0.000 1.135 167 L CA 0.549 55.256 54.840 -0.222 0.000 0.870 167 L CB 0.022 41.962 42.059 -0.199 0.000 1.154 167 L HN 0.589 nan 8.230 nan 0.000 0.462 168 K N 6.748 126.889 120.400 -0.433 0.000 2.276 168 K HA 0.489 4.816 4.320 0.012 0.000 0.285 168 K C -1.098 175.248 176.600 -0.423 0.000 1.062 168 K CA -0.271 55.565 56.287 -0.751 0.000 0.918 168 K CB 0.784 32.314 32.500 -1.617 0.000 1.055 168 K HN 0.599 nan 8.250 nan 0.000 0.477 169 L N 3.589 124.791 121.223 -0.034 0.000 2.354 169 L HA 0.492 4.838 4.340 0.012 0.000 0.269 169 L C -0.413 176.741 176.870 0.473 0.000 1.005 169 L CA -1.073 53.904 54.840 0.229 0.000 0.819 169 L CB 1.768 43.905 42.059 0.130 0.000 1.311 169 L HN 0.767 nan 8.230 nan 0.000 0.423 170 N N 2.542 121.468 118.700 0.377 0.000 2.405 170 N HA 0.373 5.120 4.740 0.012 0.000 0.274 170 N C -1.521 174.095 175.510 0.176 0.000 1.170 170 N CA -0.749 52.450 53.050 0.248 0.000 0.848 170 N CB 1.648 40.223 38.487 0.145 0.000 1.629 170 N HN 0.464 nan 8.380 nan 0.000 0.481 171 L N 1.397 122.691 121.223 0.118 0.000 2.416 171 L HA 0.312 4.659 4.340 0.012 0.000 0.272 171 L C 0.093 177.036 176.870 0.121 0.000 1.161 171 L CA 0.122 55.022 54.840 0.100 0.000 0.845 171 L CB 0.143 42.229 42.059 0.046 0.000 1.119 171 L HN 0.582 nan 8.230 nan 0.000 0.464 172 H N 4.494 123.585 119.070 0.035 0.000 3.129 172 H HA 0.177 4.740 4.556 0.011 0.000 0.342 172 H C -2.317 173.026 175.328 0.024 0.000 1.092 172 H CA -1.313 54.749 56.048 0.023 0.000 1.310 172 H CB 2.803 32.581 29.762 0.026 0.000 1.932 172 H HN 0.258 nan 8.280 nan 0.000 0.507 173 P HA -0.130 nan 4.420 nan 0.000 0.220 173 P C 1.070 178.493 177.300 0.205 0.000 1.148 173 P CA 0.931 64.120 63.100 0.149 0.000 0.803 173 P CB 0.215 31.945 31.700 0.050 0.000 0.782 174 R N -0.203 120.501 120.500 0.340 0.000 2.276 174 R HA 0.254 4.601 4.340 0.012 0.000 0.203 174 R C 0.966 177.298 176.300 0.054 0.000 1.017 174 R CA 0.188 56.356 56.100 0.112 0.000 1.010 174 R CB -0.735 29.547 30.300 -0.030 0.000 0.900 174 R HN -0.044 nan 8.270 nan 0.000 0.469 175 A N 1.444 124.317 122.820 0.089 0.000 2.483 175 A HA -0.020 4.307 4.320 0.012 0.000 0.238 175 A C 0.459 178.087 177.584 0.072 0.000 1.070 175 A CA 0.090 52.175 52.037 0.081 0.000 0.770 175 A CB 0.244 19.317 19.000 0.122 0.000 1.008 175 A HN 0.592 nan 8.150 nan 0.000 0.497 176 H N 1.319 120.357 119.070 -0.054 0.000 2.320 176 H HA 0.135 4.698 4.556 0.012 0.000 0.309 176 H C -0.189 175.072 175.328 -0.112 0.000 1.057 176 H CA 1.185 57.143 56.048 -0.150 0.000 1.374 176 H CB -0.313 29.248 29.762 -0.335 0.000 1.421 176 H HN 0.639 nan 8.280 nan 0.000 0.532 177 Y N 0.997 121.218 120.300 -0.132 0.000 2.457 177 Y HA 0.198 4.756 4.550 0.012 0.000 0.341 177 Y C 1.203 177.050 175.900 -0.088 0.000 1.240 177 Y CA 0.275 58.270 58.100 -0.175 0.000 1.437 177 Y CB 0.613 39.075 38.460 0.002 0.000 1.328 177 Y HN 0.322 nan 8.280 nan 0.000 0.588 178 S N 0.618 116.391 115.700 0.122 0.000 2.767 178 S HA 0.454 4.931 4.470 0.012 0.000 0.300 178 S C 0.826 175.502 174.600 0.127 0.000 1.123 178 S CA -0.759 57.494 58.200 0.089 0.000 0.992 178 S CB 0.793 64.019 63.200 0.042 0.000 1.138 178 S HN 0.637 nan 8.310 nan 0.000 0.550 179 I N 0.931 121.569 120.570 0.113 0.000 2.286 179 I HA -0.138 4.039 4.170 0.012 0.000 0.248 179 I C 2.725 178.966 176.117 0.207 0.000 1.115 179 I CA 1.281 62.677 61.300 0.159 0.000 1.392 179 I CB -0.275 37.806 38.000 0.136 0.000 1.065 179 I HN 0.773 nan 8.210 nan 0.000 0.418 180 K N 0.680 121.141 120.400 0.101 0.000 2.147 180 K HA -0.175 4.152 4.320 0.012 0.000 0.205 180 K C 1.685 178.361 176.600 0.127 0.000 1.049 180 K CA 1.887 58.201 56.287 0.046 0.000 0.936 180 K CB -0.055 32.446 32.500 0.001 0.000 0.722 180 K HN 0.424 nan 8.250 nan 0.000 0.446 181 T N -1.101 113.543 114.554 0.150 0.000 3.163 181 T HA 0.244 4.601 4.350 0.012 0.000 0.252 181 T C 0.653 175.428 174.700 0.124 0.000 1.056 181 T CA -0.404 61.801 62.100 0.176 0.000 0.947 181 T CB -0.246 68.742 68.868 0.200 0.000 1.016 181 T HN -0.011 nan 8.240 nan 0.000 0.554 182 L N 3.282 124.555 121.223 0.083 0.000 2.534 182 L HA 0.183 4.530 4.340 0.012 0.000 0.271 182 L C -0.545 176.224 176.870 -0.168 0.000 1.178 182 L CA -1.395 53.327 54.840 -0.198 0.000 0.907 182 L CB 0.591 42.539 42.059 -0.185 0.000 1.164 182 L HN 0.118 nan 8.230 nan 0.000 0.482 183 P HA -0.030 nan 4.420 nan 0.000 0.220 183 P C 0.119 177.333 177.300 -0.144 0.000 1.152 183 P CA 0.819 63.830 63.100 -0.148 0.000 0.812 183 P CB 0.342 31.952 31.700 -0.150 0.000 0.792 184 T N 1.493 115.911 114.554 -0.227 0.000 2.937 184 T HA 0.430 4.787 4.350 0.012 0.000 0.297 184 T C -0.447 174.082 174.700 -0.285 0.000 0.991 184 T CA -0.398 61.581 62.100 -0.203 0.000 0.990 184 T CB 1.524 70.302 68.868 -0.150 0.000 0.991 184 T HN -0.178 nan 8.240 nan 0.000 0.440 185 I N 5.460 125.857 120.570 -0.288 0.000 2.354 185 I HA 0.366 4.543 4.170 0.012 0.000 0.286 185 I C -1.726 174.291 176.117 -0.166 0.000 1.007 185 I CA -2.564 58.553 61.300 -0.306 0.000 1.167 185 I CB 0.975 38.724 38.000 -0.418 0.000 1.320 185 I HN 0.446 nan 8.210 nan 0.000 0.458 186 P HA 0.362 nan 4.420 nan 0.000 0.282 186 P C 0.720 177.980 177.300 -0.067 0.000 1.287 186 P CA -0.419 62.624 63.100 -0.095 0.000 0.792 186 P CB 1.171 32.811 31.700 -0.100 0.000 1.163 187 A N 0.658 123.450 122.820 -0.047 0.000 1.892 187 A HA -0.119 4.208 4.320 0.012 0.000 0.218 187 A C 2.149 179.719 177.584 -0.023 0.000 1.188 187 A CA 2.228 54.249 52.037 -0.027 0.000 0.631 187 A CB -1.910 17.076 19.000 -0.023 0.000 0.822 187 A HN 0.695 nan 8.150 nan 0.000 0.447 188 G N -1.663 107.117 108.800 -0.034 0.000 2.882 188 G HA2 0.416 4.383 3.960 0.012 0.000 0.206 188 G HA3 0.416 4.383 3.960 0.012 0.000 0.206 188 G C 1.114 175.997 174.900 -0.028 0.000 1.155 188 G CA 0.741 45.824 45.100 -0.028 0.000 0.800 188 G HN 1.637 nan 8.290 nan 0.000 0.524 189 G N -1.242 107.534 108.800 -0.040 0.000 2.539 189 G HA2 -0.157 3.809 3.960 0.012 0.000 0.256 189 G HA3 -0.157 3.809 3.960 0.012 0.000 0.256 189 G C -0.321 174.541 174.900 -0.063 0.000 1.233 189 G CA -0.059 45.017 45.100 -0.040 0.000 0.936 189 G HN 0.884 nan 8.290 nan 0.000 0.571 190 V N 0.733 120.629 119.914 -0.030 0.000 2.769 190 V HA 0.736 4.862 4.120 0.012 0.000 0.312 190 V C 0.370 176.476 176.094 0.020 0.000 1.061 190 V CA -0.647 61.631 62.300 -0.036 0.000 0.931 190 V CB 1.909 33.721 31.823 -0.018 0.000 1.010 190 V HN 0.738 nan 8.190 nan 0.000 0.433 191 R N 2.838 123.322 120.500 -0.027 0.000 2.275 191 R HA 0.529 4.876 4.340 0.012 0.000 0.326 191 R C -1.239 175.194 176.300 0.221 0.000 0.973 191 R CA -0.639 55.483 56.100 0.036 0.000 0.854 191 R CB 1.376 31.495 30.300 -0.301 0.000 1.156 191 R HN 0.516 nan 8.270 nan 0.000 0.487 192 L N 5.107 126.518 121.223 0.312 0.000 2.265 192 L HA 0.371 4.718 4.340 0.012 0.000 0.289 192 L C -1.242 175.798 176.870 0.284 0.000 1.033 192 L CA -0.739 54.260 54.840 0.265 0.000 0.814 192 L CB 1.085 43.234 42.059 0.149 0.000 1.203 192 L HN 0.439 nan 8.230 nan 0.000 0.423 193 L N 6.757 128.186 121.223 0.343 0.000 2.276 193 L HA 0.552 4.899 4.340 0.012 0.000 0.286 193 L C -0.966 175.917 176.870 0.021 0.000 1.061 193 L CA 0.099 55.015 54.840 0.127 0.000 0.807 193 L CB 0.810 43.053 42.059 0.307 0.000 1.177 193 L HN 0.450 nan 8.230 nan 0.000 0.429 194 I N 5.633 126.154 120.570 -0.082 0.000 2.382 194 I HA 0.455 4.632 4.170 0.012 0.000 0.285 194 I C 0.709 176.763 176.117 -0.106 0.000 1.007 194 I CA -0.286 60.973 61.300 -0.068 0.000 1.142 194 I CB 0.719 38.678 38.000 -0.067 0.000 1.289 194 I HN 0.729 nan 8.210 nan 0.000 0.453 195 G N 4.103 112.848 108.800 -0.091 0.000 2.522 195 G HA2 0.503 4.470 3.960 0.012 0.000 0.304 195 G HA3 0.503 4.470 3.960 0.012 0.000 0.304 195 G C 0.106 174.942 174.900 -0.106 0.000 1.210 195 G CA -0.311 44.721 45.100 -0.114 0.000 0.960 195 G HN 0.608 nan 8.290 nan 0.000 0.497 196 S N -1.576 114.052 115.700 -0.121 0.000 2.634 196 S HA 0.436 4.913 4.470 0.012 0.000 0.261 196 S C 1.706 176.249 174.600 -0.094 0.000 1.271 196 S CA 0.900 59.037 58.200 -0.105 0.000 0.985 196 S CB 0.889 64.018 63.200 -0.117 0.000 0.968 196 S HN 1.103 nan 8.310 nan 0.000 0.568 197 E N 0.566 120.718 120.200 -0.079 0.000 2.209 197 E HA -0.001 4.356 4.350 0.012 0.000 0.196 197 E C 2.074 178.628 176.600 -0.077 0.000 0.993 197 E CA 1.560 57.918 56.400 -0.071 0.000 0.819 197 E CB -1.675 27.991 29.700 -0.057 0.000 0.745 197 E HN 0.984 nan 8.360 nan 0.000 0.477 198 G N -0.414 108.334 108.800 -0.087 0.000 2.625 198 G HA2 0.336 4.303 3.960 0.012 0.000 0.214 198 G HA3 0.336 4.303 3.960 0.012 0.000 0.214 198 G C 1.274 176.114 174.900 -0.099 0.000 1.132 198 G CA 0.746 45.792 45.100 -0.090 0.000 0.782 198 G HN 1.474 nan 8.290 nan 0.000 0.538 199 G N -0.774 107.961 108.800 -0.107 0.000 2.752 199 G HA2 -0.211 3.756 3.960 0.012 0.000 0.234 199 G HA3 -0.211 3.756 3.960 0.012 0.000 0.234 199 G C -0.186 174.641 174.900 -0.121 0.000 1.367 199 G CA -0.312 44.720 45.100 -0.112 0.000 0.879 199 G HN 0.600 nan 8.290 nan 0.000 0.563 200 L N 0.918 122.076 121.223 -0.108 0.000 2.334 200 L HA 0.531 4.878 4.340 0.012 0.000 0.277 200 L C 1.541 178.363 176.870 -0.079 0.000 1.075 200 L CA -0.162 54.617 54.840 -0.101 0.000 0.804 200 L CB 1.520 43.529 42.059 -0.084 0.000 1.174 200 L HN 1.030 nan 8.230 nan 0.000 0.438 201 S N 1.802 117.453 115.700 -0.081 0.000 2.596 201 S HA 0.215 4.692 4.470 0.012 0.000 0.260 201 S C 1.193 175.776 174.600 -0.028 0.000 1.336 201 S CA -0.017 58.152 58.200 -0.051 0.000 0.993 201 S CB 1.316 64.488 63.200 -0.046 0.000 0.923 201 S HN 0.710 nan 8.310 nan 0.000 0.567 202 A N 1.101 123.914 122.820 -0.012 0.000 1.902 202 A HA 0.015 4.342 4.320 0.012 0.000 0.217 202 A C 2.671 180.256 177.584 0.002 0.000 1.181 202 A CA 2.237 54.273 52.037 -0.001 0.000 0.623 202 A CB -1.980 17.023 19.000 0.005 0.000 0.818 202 A HN 1.269 nan 8.150 nan 0.000 0.443 203 Q N -0.229 119.575 119.800 0.006 0.000 2.124 203 Q HA -0.196 4.150 4.340 0.012 0.000 0.202 203 Q C 1.789 177.793 176.000 0.007 0.000 0.977 203 Q CA 1.861 57.673 55.803 0.014 0.000 0.850 203 Q CB -0.818 27.937 28.738 0.029 0.000 0.901 203 Q HN 0.888 nan 8.270 nan 0.000 0.429 204 E N -0.126 120.069 120.200 -0.008 0.000 2.107 204 E HA -0.011 4.345 4.350 0.012 0.000 0.191 204 E C 2.064 178.634 176.600 -0.050 0.000 0.982 204 E CA 0.879 57.261 56.400 -0.029 0.000 0.809 204 E CB -0.122 29.546 29.700 -0.054 0.000 0.756 204 E HN 0.697 nan 8.360 nan 0.000 0.459 205 I N 1.249 121.799 120.570 -0.032 0.000 2.179 205 I HA -0.282 3.895 4.170 0.012 0.000 0.242 205 I C 2.545 178.651 176.117 -0.018 0.000 1.088 205 I CA 1.034 62.322 61.300 -0.021 0.000 1.357 205 I CB -0.295 37.715 38.000 0.016 0.000 1.051 205 I HN 0.089 nan 8.210 nan 0.000 0.409 206 A N 0.045 122.862 122.820 -0.004 0.000 1.933 206 A HA -0.287 4.040 4.320 0.012 0.000 0.218 206 A C 2.218 179.808 177.584 0.010 0.000 1.175 206 A CA 1.943 53.984 52.037 0.006 0.000 0.628 206 A CB -0.593 18.414 19.000 0.012 0.000 0.814 206 A HN 0.448 nan 8.150 nan 0.000 0.444 207 Q N 0.302 120.104 119.800 0.003 0.000 2.050 207 Q HA -0.150 4.197 4.340 0.012 0.000 0.202 207 Q C 2.075 178.083 176.000 0.012 0.000 0.980 207 Q CA 2.898 58.711 55.803 0.017 0.000 0.840 207 Q CB -0.838 27.913 28.738 0.021 0.000 0.898 207 Q HN 0.713 nan 8.270 nan 0.000 0.424 208 T N -2.120 112.379 114.554 -0.093 0.000 2.833 208 T HA -0.145 4.212 4.350 0.012 0.000 0.269 208 T C 1.498 176.253 174.700 0.091 0.000 1.054 208 T CA 1.478 63.464 62.100 -0.190 0.000 1.135 208 T CB -0.285 68.298 68.868 -0.475 0.000 0.869 208 T HN 0.419 nan 8.240 nan 0.000 0.466 209 E N 1.064 121.291 120.200 0.045 0.000 2.072 209 E HA -0.085 4.272 4.350 0.012 0.000 0.190 209 E C 2.616 179.262 176.600 0.078 0.000 0.982 209 E CA 0.933 57.371 56.400 0.064 0.000 0.803 209 E CB -0.163 29.553 29.700 0.027 0.000 0.755 209 E HN 0.608 nan 8.360 nan 0.000 0.453 210 Q N 0.189 120.028 119.800 0.066 0.000 2.124 210 Q HA -0.144 4.203 4.340 0.012 0.000 0.202 210 Q C 1.709 177.754 176.000 0.075 0.000 0.977 210 Q CA 0.919 56.757 55.803 0.058 0.000 0.850 210 Q CB 0.192 28.958 28.738 0.046 0.000 0.901 210 Q HN 0.150 nan 8.270 nan 0.000 0.429 211 Q N -0.977 118.902 119.800 0.131 0.000 2.365 211 Q HA 0.092 4.438 4.340 0.012 0.000 0.203 211 Q C 0.639 176.706 176.000 0.111 0.000 0.929 211 Q CA 0.721 56.610 55.803 0.143 0.000 0.948 211 Q CB 0.892 29.787 28.738 0.261 0.000 1.043 211 Q HN 0.518 nan 8.270 nan 0.000 0.505 212 G N 1.254 110.126 108.800 0.120 0.000 2.198 212 G HA2 -0.289 3.678 3.960 0.012 0.000 0.257 212 G HA3 -0.289 3.678 3.960 0.012 0.000 0.257 212 G C -0.138 174.805 174.900 0.072 0.000 1.042 212 G CA -0.180 44.960 45.100 0.066 0.000 0.791 212 G HN 0.312 nan 8.290 nan 0.000 0.502 213 F N 0.612 120.560 119.950 -0.003 0.000 2.553 213 F HA 0.349 4.883 4.527 0.012 0.000 0.356 213 F C 1.497 177.312 175.800 0.025 0.000 1.142 213 F CA 0.915 58.920 58.000 0.009 0.000 1.322 213 F CB 0.820 39.840 39.000 0.033 0.000 1.126 213 F HN 0.013 nan 8.300 nan 0.000 0.599 214 T N 3.768 118.410 114.554 0.146 0.000 2.733 214 T HA 0.179 4.536 4.350 0.012 0.000 0.294 214 T C -0.284 174.537 174.700 0.202 0.000 0.956 214 T CA -0.643 61.543 62.100 0.142 0.000 0.987 214 T CB 0.225 69.122 68.868 0.048 0.000 0.920 214 T HN 0.456 nan 8.240 nan 0.000 0.470 215 E N 2.843 123.165 120.200 0.203 0.000 2.366 215 E HA 0.488 4.845 4.350 0.012 0.000 0.266 215 E C 0.033 176.750 176.600 0.195 0.000 1.051 215 E CA -0.424 56.090 56.400 0.191 0.000 0.884 215 E CB 0.857 30.636 29.700 0.131 0.000 1.006 215 E HN 0.600 nan 8.360 nan 0.000 0.417 216 I N -0.626 120.048 120.570 0.173 0.000 2.828 216 I HA 0.445 4.622 4.170 0.012 0.000 0.302 216 I C -0.790 175.397 176.117 0.117 0.000 1.101 216 I CA -1.147 60.243 61.300 0.151 0.000 1.031 216 I CB 1.253 39.333 38.000 0.133 0.000 1.231 216 I HN 0.270 nan 8.210 nan 0.000 0.427 217 L N 3.851 125.127 121.223 0.089 0.000 2.416 217 L HA 0.490 4.837 4.340 0.012 0.000 0.262 217 L C -0.446 176.455 176.870 0.052 0.000 1.093 217 L CA -0.768 54.109 54.840 0.062 0.000 0.801 217 L CB 1.712 43.793 42.059 0.036 0.000 1.191 217 L HN 0.543 nan 8.230 nan 0.000 0.459 218 L N 1.947 123.193 121.223 0.038 0.000 2.745 218 L HA 0.533 4.880 4.340 0.012 0.000 0.296 218 L C -0.103 176.778 176.870 0.018 0.000 1.362 218 L CA 0.384 55.242 54.840 0.030 0.000 0.724 218 L CB 0.279 42.356 42.059 0.031 0.000 1.069 218 L HN 0.774 nan 8.230 nan 0.000 0.535 219 G N 0.602 109.411 108.800 0.014 0.000 2.756 219 G HA2 -0.221 3.746 3.960 0.012 0.000 0.678 219 G HA3 -0.221 3.746 3.960 0.012 0.000 0.678 219 G C 0.341 175.245 174.900 0.006 0.000 1.349 219 G CA -0.061 45.044 45.100 0.008 0.000 0.847 219 G HN 0.323 nan 8.290 nan 0.000 0.548 220 K N -0.118 120.284 120.400 0.003 0.000 2.305 220 K HA 0.050 4.377 4.320 0.012 0.000 0.199 220 K C 1.416 178.014 176.600 -0.002 0.000 1.047 220 K CA 0.644 56.931 56.287 0.001 0.000 0.976 220 K CB 0.212 32.712 32.500 0.000 0.000 0.765 220 K HN 0.427 nan 8.250 nan 0.000 0.474 221 R N 1.128 121.626 120.500 -0.004 0.000 2.457 221 R HA 0.232 4.579 4.340 0.012 0.000 0.284 221 R C -0.518 175.776 176.300 -0.010 0.000 1.024 221 R CA -0.507 55.588 56.100 -0.007 0.000 1.025 221 R CB 1.550 31.846 30.300 -0.008 0.000 1.063 221 R HN -0.168 nan 8.270 nan 0.000 0.493 222 V N 5.103 125.009 119.914 -0.015 0.000 2.446 222 V HA 0.089 4.216 4.120 0.012 0.000 0.276 222 V C 0.274 176.355 176.094 -0.021 0.000 1.030 222 V CA 0.141 62.430 62.300 -0.020 0.000 1.033 222 V CB 0.167 31.976 31.823 -0.024 0.000 0.993 222 V HN 0.484 nan 8.190 nan 0.000 0.477 223 L N 5.067 126.278 121.223 -0.021 0.000 2.309 223 L HA 0.655 5.002 4.340 0.012 0.000 0.282 223 L C 0.851 177.704 176.870 -0.028 0.000 1.036 223 L CA -0.585 54.242 54.840 -0.021 0.000 0.806 223 L CB 1.140 43.192 42.059 -0.012 0.000 1.220 223 L HN 0.805 nan 8.230 nan 0.000 0.429 224 R N 0.989 121.469 120.500 -0.033 0.000 2.734 224 R HA 0.150 4.497 4.340 0.012 0.000 0.266 224 R C 0.992 177.271 176.300 -0.035 0.000 1.044 224 R CA 0.483 56.558 56.100 -0.041 0.000 1.128 224 R CB -0.815 29.453 30.300 -0.054 0.000 1.010 224 R HN 0.803 nan 8.270 nan 0.000 0.461 225 T N 1.217 115.748 114.554 -0.039 0.000 2.624 225 T HA -0.223 4.134 4.350 0.012 0.000 0.268 225 T C 1.652 176.343 174.700 -0.016 0.000 1.041 225 T CA 2.105 64.184 62.100 -0.035 0.000 1.159 225 T CB -0.240 68.600 68.868 -0.047 0.000 0.863 225 T HN 0.776 nan 8.240 nan 0.000 0.434 226 E N 0.258 120.453 120.200 -0.008 0.000 2.070 226 E HA -0.147 4.210 4.350 0.012 0.000 0.197 226 E C 2.508 179.156 176.600 0.080 0.000 1.004 226 E CA 1.657 58.090 56.400 0.054 0.000 0.805 226 E CB -0.266 29.442 29.700 0.013 0.000 0.744 226 E HN 0.479 nan 8.360 nan 0.000 0.451 227 T N 0.735 115.305 114.554 0.026 0.000 2.777 227 T HA -0.110 4.247 4.350 0.012 0.000 0.266 227 T C 1.987 176.705 174.700 0.030 0.000 1.040 227 T CA 1.117 63.238 62.100 0.034 0.000 1.141 227 T CB -0.196 68.671 68.868 -0.002 0.000 0.868 227 T HN 0.240 nan 8.240 nan 0.000 0.444 228 A N 2.063 124.890 122.820 0.012 0.000 1.902 228 A HA -0.115 4.212 4.320 0.012 0.000 0.217 228 A C 2.613 180.207 177.584 0.016 0.000 1.181 228 A CA 2.169 54.212 52.037 0.010 0.000 0.623 228 A CB -0.908 18.091 19.000 -0.003 0.000 0.818 228 A HN 0.606 nan 8.150 nan 0.000 0.443 229 S N -0.292 115.417 115.700 0.014 0.000 2.355 229 S HA -0.095 4.382 4.470 0.012 0.000 0.222 229 S C 1.754 176.363 174.600 0.015 0.000 1.031 229 S CA 1.506 59.711 58.200 0.009 0.000 0.993 229 S CB -0.658 62.535 63.200 -0.011 0.000 0.859 229 S HN 0.234 nan 8.310 nan 0.000 0.453 230 L N 2.329 123.571 121.223 0.032 0.000 2.046 230 L HA 0.124 4.471 4.340 0.012 0.000 0.208 230 L C 3.077 179.960 176.870 0.021 0.000 1.077 230 L CA 1.646 56.501 54.840 0.025 0.000 0.747 230 L CB -1.195 40.905 42.059 0.069 0.000 0.896 230 L HN 0.469 nan 8.230 nan 0.000 0.432 231 A N -0.641 122.197 122.820 0.029 0.000 1.902 231 A HA -0.118 4.209 4.320 0.012 0.000 0.217 231 A C 2.498 180.095 177.584 0.021 0.000 1.181 231 A CA 1.700 53.749 52.037 0.021 0.000 0.623 231 A CB -0.905 18.107 19.000 0.020 0.000 0.818 231 A HN 0.374 nan 8.150 nan 0.000 0.443 232 A N -0.211 122.626 122.820 0.027 0.000 1.930 232 A HA -0.041 4.286 4.320 0.012 0.000 0.217 232 A C 2.096 179.703 177.584 0.039 0.000 1.175 232 A CA 1.452 53.512 52.037 0.039 0.000 0.627 232 A CB -0.568 18.460 19.000 0.046 0.000 0.815 232 A HN 0.482 nan 8.150 nan 0.000 0.443 233 I N -0.218 120.368 120.570 0.026 0.000 2.226 233 I HA -0.228 3.949 4.170 0.012 0.000 0.245 233 I C 2.684 178.807 176.117 0.009 0.000 1.100 233 I CA 1.446 62.757 61.300 0.019 0.000 1.374 233 I CB -0.203 37.797 38.000 0.001 0.000 1.057 233 I HN 0.220 nan 8.210 nan 0.000 0.413 234 S N 0.684 116.385 115.700 0.002 0.000 2.368 234 S HA -0.188 4.289 4.470 0.012 0.000 0.225 234 S C 2.264 176.858 174.600 -0.010 0.000 1.030 234 S CA 1.354 59.549 58.200 -0.008 0.000 0.999 234 S CB -0.433 62.763 63.200 -0.006 0.000 0.844 234 S HN 0.550 nan 8.310 nan 0.000 0.459 235 A N 1.322 124.143 122.820 0.002 0.000 1.933 235 A HA -0.020 4.307 4.320 0.012 0.000 0.218 235 A C 2.116 179.704 177.584 0.005 0.000 1.175 235 A CA 1.161 53.196 52.037 -0.003 0.000 0.628 235 A CB -0.690 18.321 19.000 0.018 0.000 0.814 235 A HN 0.454 nan 8.150 nan 0.000 0.444 236 L N -0.914 120.344 121.223 0.060 0.000 2.056 236 L HA -0.198 4.149 4.340 0.012 0.000 0.207 236 L C 2.858 179.771 176.870 0.073 0.000 1.078 236 L CA 1.125 56.052 54.840 0.144 0.000 0.749 236 L CB -0.513 41.627 42.059 0.135 0.000 0.901 236 L HN 0.349 nan 8.230 nan 0.000 0.433 237 Q N -0.383 119.422 119.800 0.007 0.000 2.119 237 Q HA -0.176 4.171 4.340 0.012 0.000 0.201 237 Q C 2.255 178.215 176.000 -0.067 0.000 0.972 237 Q CA 1.539 57.320 55.803 -0.036 0.000 0.847 237 Q CB -0.259 28.455 28.738 -0.040 0.000 0.903 237 Q HN 0.474 nan 8.270 nan 0.000 0.433 238 I N -0.331 120.191 120.570 -0.079 0.000 2.500 238 I HA -0.194 3.983 4.170 0.012 0.000 0.252 238 I C 1.875 177.878 176.117 -0.189 0.000 1.142 238 I CA 0.770 62.009 61.300 -0.101 0.000 1.451 238 I CB 0.085 38.035 38.000 -0.083 0.000 1.093 238 I HN 0.092 nan 8.210 nan 0.000 0.430 239 C N -0.337 118.766 119.300 -0.329 0.000 2.522 239 C HA 0.064 4.531 4.460 0.012 0.000 0.280 239 C C 1.835 176.300 174.990 -0.876 0.000 1.303 239 C CA 0.443 59.021 59.018 -0.733 0.000 1.709 239 C CB -0.977 26.062 27.740 -1.168 0.000 2.071 239 C HN 0.500 nan 8.230 nan 0.000 0.492 240 F N 0.069 120.009 119.950 -0.016 0.000 2.781 240 F HA 0.414 4.947 4.527 0.011 0.000 0.322 240 F C 1.147 176.879 175.800 -0.114 0.000 1.108 240 F CA 0.134 58.126 58.000 -0.012 0.000 1.179 240 F CB -0.527 38.459 39.000 -0.024 0.000 1.072 240 F HN 0.215 nan 8.300 nan 0.000 0.545 241 G N 0.031 108.783 108.800 -0.080 0.000 3.212 241 G HA2 0.230 4.197 3.960 0.012 0.000 0.188 241 G HA3 0.230 4.197 3.960 0.012 0.000 0.188 241 G C 0.071 174.838 174.900 -0.223 0.000 1.254 241 G CA 0.064 44.956 45.100 -0.346 0.000 0.957 241 G HN 0.068 nan 8.290 nan 0.000 0.596 242 D N -0.796 119.513 120.400 -0.151 0.000 2.349 242 D HA 0.013 4.660 4.640 0.012 0.000 0.215 242 D C 2.089 178.398 176.300 0.016 0.000 1.016 242 D CA 0.005 54.022 54.000 0.029 0.000 0.870 242 D CB 0.186 41.014 40.800 0.047 0.000 0.917 242 D HN 0.115 nan 8.370 nan 0.000 0.524 243 L N 1.159 122.370 121.223 -0.020 0.000 2.131 243 L HA 0.109 4.456 4.340 0.012 0.000 0.210 243 L C 2.457 179.317 176.870 -0.017 0.000 1.092 243 L CA 1.738 56.565 54.840 -0.021 0.000 0.759 243 L CB -0.639 41.400 42.059 -0.033 0.000 0.903 243 L HN 0.274 nan 8.230 nan 0.000 0.435 244 G N -1.775 107.015 108.800 -0.017 0.000 2.985 244 G HA2 -0.019 3.948 3.960 0.012 0.000 0.209 244 G HA3 -0.019 3.948 3.960 0.012 0.000 0.209 244 G C 0.462 175.365 174.900 0.004 0.000 1.165 244 G CA -0.282 44.806 45.100 -0.020 0.000 0.776 244 G HN 0.325 nan 8.290 nan 0.000 0.541 245 E N 0.815 121.032 120.200 0.029 0.000 2.383 245 E HA 0.225 4.582 4.350 0.012 0.000 0.264 245 E C -0.099 176.506 176.600 0.009 0.000 1.050 245 E CA 0.009 56.427 56.400 0.030 0.000 0.896 245 E CB 1.078 30.811 29.700 0.055 0.000 0.982 245 E HN 0.362 nan 8.360 nan 0.000 0.424 246 E N 0.512 120.713 120.200 0.001 0.000 2.322 246 E HA 0.261 4.618 4.350 0.012 0.000 0.257 246 E C 0.388 176.985 176.600 -0.005 0.000 1.155 246 E CA -0.651 55.746 56.400 -0.004 0.000 0.936 246 E CB 0.773 30.468 29.700 -0.007 0.000 1.130 246 E HN 0.551 nan 8.360 nan 0.000 0.465 247 G N 0.000 108.796 108.800 -0.006 0.000 5.446 247 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 247 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 247 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925