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 1xz0_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLSFHVIWIA SFYNHSWKQN LVSGWLSDLQ THTWDSNSST IVFLWPWSRG DATA SEQUENCE NFSNEEWKEL ETLFRIRTIR SFEGIRRYAH ELQFEYPFEI QVTGGCELHS DATA SEQUENCE GKVSGSFLQL AYQGSDFVSF QNNSWLPYPV AGNMAKHFCK VLNQNQHEND DATA SEQUENCE ITHNLLSDTC PRFILGLLDA GKAHLQRQVK PEAWLSHGPS PGPGHLQLVc DATA SEQUENCE HVSGFYPKPV WVMWMRGEQE QQGTQRGDIL PSADGTWYLR ATLEVAAGEA DATA SEQUENCE ADLScRVKHS SLEGQDIVLY W 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.363 177.300 0.105 0.000 1.155 7 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 7 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 8 L N 1.824 123.117 121.223 0.117 0.000 3.174 8 L HA 0.292 4.632 4.340 0.000 0.000 0.362 8 L C 0.310 177.326 176.870 0.243 0.000 1.188 8 L CA 0.148 55.093 54.840 0.175 0.000 0.810 8 L CB -1.387 40.761 42.059 0.148 0.000 1.129 8 L HN 0.322 nan 8.230 nan 0.000 0.615 9 S N 2.367 118.254 115.700 0.311 0.000 2.671 9 S HA 0.879 5.349 4.470 0.000 0.000 0.299 9 S C -0.888 174.006 174.600 0.490 0.000 1.116 9 S CA -0.853 57.594 58.200 0.412 0.000 0.912 9 S CB 1.801 65.297 63.200 0.493 0.000 1.130 9 S HN 0.718 nan 8.310 nan 0.000 0.501 10 F N 2.579 122.748 119.950 0.365 0.000 2.520 10 F HA 0.686 5.213 4.527 0.000 0.000 0.322 10 F C -0.373 175.696 175.800 0.448 0.000 1.103 10 F CA -0.320 57.889 58.000 0.347 0.000 0.926 10 F CB 1.678 40.849 39.000 0.285 0.000 1.154 10 F HN 0.933 nan 8.300 nan 0.000 0.453 11 H N 3.507 122.270 119.070 -0.511 0.000 3.016 11 H HA 0.680 5.236 4.556 0.000 0.000 0.362 11 H C -1.980 173.183 175.328 -0.276 0.000 1.233 11 H CA -1.113 54.793 56.048 -0.236 0.000 1.124 11 H CB 0.977 30.847 29.762 0.180 0.000 1.850 11 H HN 0.434 nan 8.280 nan 0.000 0.549 12 V N 3.088 123.071 119.914 0.115 0.000 2.483 12 V HA 0.368 4.488 4.120 0.000 0.000 0.295 12 V C 0.803 177.097 176.094 0.333 0.000 1.035 12 V CA -0.770 61.649 62.300 0.198 0.000 0.896 12 V CB 1.301 33.270 31.823 0.243 0.000 0.986 12 V HN 0.721 nan 8.190 nan 0.000 0.447 13 I N 0.548 121.346 120.570 0.381 0.000 2.910 13 I HA 0.807 4.977 4.170 0.000 0.000 0.310 13 I C -1.600 174.772 176.117 0.426 0.000 1.043 13 I CA -0.724 60.806 61.300 0.383 0.000 1.053 13 I CB 2.472 40.678 38.000 0.343 0.000 1.242 13 I HN 0.690 nan 8.210 nan 0.000 0.452 14 W N 5.980 127.384 121.300 0.173 0.000 3.042 14 W HA 0.705 5.365 4.660 -0.000 0.000 0.337 14 W C -2.203 174.386 176.519 0.118 0.000 1.086 14 W CA -1.295 56.131 57.345 0.136 0.000 1.236 14 W CB 1.348 30.882 29.460 0.122 0.000 1.381 14 W HN 0.377 nan 8.180 nan 0.000 0.472 15 I N 6.064 126.558 120.570 -0.127 0.000 2.410 15 I HA 0.634 4.804 4.170 0.000 0.000 0.286 15 I C -0.094 175.721 176.117 -0.505 0.000 1.009 15 I CA -0.973 60.166 61.300 -0.268 0.000 1.111 15 I CB 1.266 39.232 38.000 -0.057 0.000 1.262 15 I HN 0.547 nan 8.210 nan 0.000 0.443 16 A N 4.525 126.960 122.820 -0.642 0.000 2.356 16 A HA 0.857 5.177 4.320 0.000 0.000 0.310 16 A C -0.661 176.707 177.584 -0.359 0.000 1.075 16 A CA -0.444 51.276 52.037 -0.529 0.000 0.746 16 A CB 1.425 20.027 19.000 -0.664 0.000 1.221 16 A HN 0.586 nan 8.150 nan 0.000 0.443 17 S N 0.675 116.165 115.700 -0.350 0.000 2.526 17 S HA 0.688 5.158 4.470 0.000 0.000 0.293 17 S C -1.189 173.165 174.600 -0.410 0.000 1.092 17 S CA -0.245 57.795 58.200 -0.267 0.000 0.980 17 S CB 0.788 63.957 63.200 -0.052 0.000 1.048 17 S HN 0.478 nan 8.310 nan 0.000 0.483 18 F N 2.841 122.649 119.950 -0.236 0.000 2.389 18 F HA 0.313 4.840 4.527 -0.000 0.000 0.327 18 F C 0.906 176.811 175.800 0.176 0.000 1.204 18 F CA -0.776 57.162 58.000 -0.103 0.000 1.209 18 F CB 0.072 38.670 39.000 -0.671 0.000 1.460 18 F HN 0.693 nan 8.300 nan 0.000 0.537 19 Y N 1.919 122.372 120.300 0.255 0.000 2.030 19 Y HA -0.219 4.332 4.550 0.000 0.000 0.274 19 Y C 0.506 176.527 175.900 0.201 0.000 1.153 19 Y CA 1.517 59.673 58.100 0.094 0.000 1.115 19 Y CB -0.343 37.964 38.460 -0.254 0.000 0.969 19 Y HN 0.335 nan 8.280 nan 0.000 0.488 20 N N -3.157 115.824 118.700 0.469 0.000 3.100 20 N HA 0.156 4.896 4.740 0.000 0.000 0.344 20 N C 0.592 176.171 175.510 0.116 0.000 1.413 20 N CA -0.479 52.685 53.050 0.190 0.000 0.752 20 N CB 0.629 39.166 38.487 0.084 0.000 1.519 20 N HN -0.045 nan 8.380 nan 0.000 0.620 21 H N -0.285 118.659 119.070 -0.209 0.000 2.395 21 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 21 H C 0.991 176.331 175.328 0.021 0.000 1.070 21 H CA 1.116 57.059 56.048 -0.176 0.000 1.356 21 H CB -0.127 29.518 29.762 -0.194 0.000 1.401 21 H HN 0.286 nan 8.280 nan 0.000 0.524 22 S N -0.906 114.897 115.700 0.172 0.000 2.593 22 S HA 0.040 4.510 4.470 0.000 0.000 0.217 22 S C -0.099 174.607 174.600 0.176 0.000 0.966 22 S CA -0.157 58.127 58.200 0.140 0.000 0.914 22 S CB 0.237 63.496 63.200 0.097 0.000 0.776 22 S HN 0.380 nan 8.310 nan 0.000 0.523 23 W N 2.164 123.482 121.300 0.030 0.000 3.097 23 W HA 0.511 5.170 4.660 -0.000 0.000 0.335 23 W C -1.466 175.112 176.519 0.098 0.000 1.114 23 W CA -0.717 56.624 57.345 -0.007 0.000 1.231 23 W CB 1.025 30.354 29.460 -0.219 0.000 1.388 23 W HN -0.127 nan 8.180 nan 0.000 0.485 24 K N 3.791 124.213 120.400 0.036 0.000 2.598 24 K HA 0.545 4.865 4.320 0.000 0.000 0.271 24 K C -1.862 174.627 176.600 -0.184 0.000 0.947 24 K CA -1.137 55.242 56.287 0.154 0.000 0.854 24 K CB 2.158 34.788 32.500 0.217 0.000 1.401 24 K HN 0.394 nan 8.250 nan 0.000 0.415 25 Q N 1.572 121.334 119.800 -0.064 0.000 2.397 25 Q HA 0.457 4.797 4.340 0.000 0.000 0.275 25 Q C -1.793 174.060 176.000 -0.244 0.000 1.090 25 Q CA -0.574 55.131 55.803 -0.163 0.000 0.809 25 Q CB 1.962 30.720 28.738 0.033 0.000 1.362 25 Q HN 0.759 nan 8.270 nan 0.000 0.431 26 N N 3.181 121.709 118.700 -0.287 0.000 2.277 26 N HA 0.585 5.325 4.740 0.000 0.000 0.286 26 N C -1.968 173.550 175.510 0.012 0.000 1.140 26 N CA -0.494 52.436 53.050 -0.199 0.000 0.799 26 N CB 1.270 39.558 38.487 -0.332 0.000 1.596 26 N HN 0.603 nan 8.380 nan 0.000 0.473 27 L N 0.608 121.914 121.223 0.139 0.000 2.464 27 L HA 0.652 4.992 4.340 0.000 0.000 0.266 27 L C -1.039 176.033 176.870 0.337 0.000 0.965 27 L CA -1.007 53.956 54.840 0.204 0.000 0.833 27 L CB 2.339 44.482 42.059 0.140 0.000 1.296 27 L HN 0.302 nan 8.230 nan 0.000 0.405 28 V N 1.321 121.429 119.914 0.324 0.000 2.656 28 V HA 0.870 4.990 4.120 0.000 0.000 0.307 28 V C -0.387 175.863 176.094 0.261 0.000 1.051 28 V CA -0.355 62.137 62.300 0.320 0.000 0.893 28 V CB 2.142 34.088 31.823 0.206 0.000 0.999 28 V HN 0.926 nan 8.190 nan 0.000 0.426 29 S N 2.386 118.242 115.700 0.260 0.000 2.567 29 S HA 0.841 5.311 4.470 0.000 0.000 0.270 29 S C -0.563 174.128 174.600 0.152 0.000 1.152 29 S CA -0.238 58.061 58.200 0.164 0.000 0.835 29 S CB 1.773 65.075 63.200 0.170 0.000 1.115 29 S HN 1.278 nan 8.310 nan 0.000 0.459 30 G N -0.041 108.758 108.800 -0.001 0.000 2.416 30 G HA2 0.674 4.634 3.960 0.000 0.000 0.329 30 G HA3 0.674 4.634 3.960 0.000 0.000 0.329 30 G C -1.821 172.939 174.900 -0.233 0.000 1.173 30 G CA -0.821 44.278 45.100 -0.003 0.000 0.929 30 G HN 0.579 nan 8.290 nan 0.000 0.475 31 W N 0.704 121.806 121.300 -0.330 0.000 3.022 31 W HA 0.517 5.177 4.660 -0.000 0.000 0.335 31 W C -0.826 175.574 176.519 -0.198 0.000 1.133 31 W CA -0.854 56.372 57.345 -0.197 0.000 1.219 31 W CB 2.329 31.593 29.460 -0.327 0.000 1.409 31 W HN 0.399 nan 8.180 nan 0.000 0.507 32 L N 3.819 125.300 121.223 0.431 0.000 2.371 32 L HA 0.510 4.850 4.340 0.000 0.000 0.262 32 L C 0.622 177.729 176.870 0.395 0.000 1.054 32 L CA 0.327 55.461 54.840 0.489 0.000 0.924 32 L CB -0.230 42.147 42.059 0.531 0.000 1.295 32 L HN 0.640 nan 8.230 nan 0.000 0.441 33 S N 2.081 117.987 115.700 0.343 0.000 4.150 33 S HA -0.329 4.141 4.470 0.000 0.000 0.551 33 S C 0.977 175.797 174.600 0.367 0.000 1.874 33 S CA 1.456 59.860 58.200 0.341 0.000 4.241 33 S CB -1.035 62.346 63.200 0.302 0.000 0.292 33 S HN 0.735 nan 8.310 nan 0.000 0.469 34 D N 1.399 122.038 120.400 0.399 0.000 2.234 34 D HA 0.169 4.809 4.640 0.000 0.000 0.205 34 D C 0.636 177.301 176.300 0.609 0.000 0.962 34 D CA 0.390 54.659 54.000 0.448 0.000 0.855 34 D CB -0.263 40.846 40.800 0.515 0.000 0.951 34 D HN 0.226 nan 8.370 nan 0.000 0.500 35 L N 1.998 123.551 121.223 0.551 0.000 2.315 35 L HA 0.110 4.450 4.340 0.000 0.000 0.283 35 L C 0.273 177.388 176.870 0.407 0.000 1.089 35 L CA 0.014 55.148 54.840 0.491 0.000 0.833 35 L CB 0.660 42.973 42.059 0.424 0.000 1.170 35 L HN -0.140 nan 8.230 nan 0.000 0.442 36 Q N 2.046 121.879 119.800 0.056 0.000 2.361 36 Q HA 0.121 4.461 4.340 0.000 0.000 0.276 36 Q C 0.400 176.337 176.000 -0.105 0.000 1.022 36 Q CA 0.943 56.369 55.803 -0.628 0.000 0.898 36 Q CB 0.787 28.925 28.738 -1.000 0.000 1.246 36 Q HN 0.866 nan 8.270 nan 0.000 0.410 37 T N -1.043 113.434 114.554 -0.128 0.000 2.993 37 T HA 0.213 4.563 4.350 0.000 0.000 0.260 37 T C -0.391 174.035 174.700 -0.457 0.000 0.939 37 T CA -0.226 61.843 62.100 -0.051 0.000 0.886 37 T CB 0.206 69.193 68.868 0.199 0.000 1.209 37 T HN 0.650 nan 8.240 nan 0.000 0.518 38 H N 0.739 119.702 119.070 -0.177 0.000 2.961 38 H HA 0.754 5.310 4.556 0.000 0.000 0.371 38 H C -0.949 174.228 175.328 -0.253 0.000 1.190 38 H CA -0.541 55.364 56.048 -0.239 0.000 1.138 38 H CB 2.233 31.905 29.762 -0.150 0.000 1.816 38 H HN 0.143 nan 8.280 nan 0.000 0.551 39 T N 0.500 114.970 114.554 -0.141 0.000 2.900 39 T HA 0.169 4.519 4.350 0.000 0.000 0.303 39 T C -1.469 173.204 174.700 -0.045 0.000 1.142 39 T CA -0.975 61.078 62.100 -0.079 0.000 1.007 39 T CB 1.706 70.499 68.868 -0.125 0.000 1.156 39 T HN 0.510 nan 8.240 nan 0.000 0.490 40 W N 3.033 124.251 121.300 -0.138 0.000 2.429 40 W HA 0.465 5.125 4.660 -0.000 0.000 0.314 40 W C -1.391 175.071 176.519 -0.095 0.000 1.062 40 W CA -0.329 56.938 57.345 -0.130 0.000 1.211 40 W CB 1.224 30.643 29.460 -0.068 0.000 1.305 40 W HN 0.639 nan 8.180 nan 0.000 0.476 41 D N 3.548 123.489 120.400 -0.765 0.000 2.477 41 D HA 0.167 4.807 4.640 0.000 0.000 0.239 41 D C 0.816 176.740 176.300 -0.628 0.000 1.102 41 D CA -0.150 53.528 54.000 -0.537 0.000 0.901 41 D CB 1.107 41.663 40.800 -0.406 0.000 1.026 41 D HN 0.238 nan 8.370 nan 0.000 0.515 42 S N 2.936 118.408 115.700 -0.381 0.000 2.368 42 S HA -0.175 4.296 4.470 0.000 0.000 0.225 42 S C 1.736 176.242 174.600 -0.156 0.000 1.030 42 S CA 0.519 58.608 58.200 -0.185 0.000 0.999 42 S CB -0.193 63.031 63.200 0.039 0.000 0.844 42 S HN 0.558 nan 8.310 nan 0.000 0.459 43 N N 1.888 120.502 118.700 -0.143 0.000 2.096 43 N HA -0.145 4.595 4.740 0.000 0.000 0.195 43 N C 1.818 177.255 175.510 -0.121 0.000 1.017 43 N CA 1.982 54.966 53.050 -0.111 0.000 0.870 43 N CB -0.364 38.061 38.487 -0.104 0.000 1.024 43 N HN 0.674 nan 8.380 nan 0.000 0.434 44 S N -1.932 113.659 115.700 -0.181 0.000 2.520 44 S HA 0.193 4.663 4.470 0.000 0.000 0.219 44 S C 0.520 174.991 174.600 -0.215 0.000 1.028 44 S CA 0.096 58.193 58.200 -0.171 0.000 0.921 44 S CB 0.726 63.821 63.200 -0.176 0.000 0.844 44 S HN 0.105 nan 8.310 nan 0.000 0.495 45 S N 1.089 116.573 115.700 -0.359 0.000 4.044 45 S HA -0.083 4.387 4.470 0.000 0.000 0.371 45 S C -0.090 174.125 174.600 -0.641 0.000 0.977 45 S CA 0.618 58.552 58.200 -0.444 0.000 1.092 45 S CB -1.928 61.232 63.200 -0.067 0.000 0.845 45 S HN 1.413 nan 8.310 nan 0.000 0.496 46 T N -0.826 113.144 114.554 -0.974 0.000 2.864 46 T HA 0.772 5.122 4.350 0.000 0.000 0.299 46 T C -0.143 174.137 174.700 -0.700 0.000 1.166 46 T CA -1.045 60.671 62.100 -0.640 0.000 1.007 46 T CB 1.350 70.013 68.868 -0.342 0.000 1.219 46 T HN 0.275 nan 8.240 nan 0.000 0.506 47 I N 1.435 121.804 120.570 -0.335 0.000 2.472 47 I HA 0.474 4.644 4.170 0.000 0.000 0.290 47 I C -0.485 175.313 176.117 -0.532 0.000 1.016 47 I CA -1.104 59.977 61.300 -0.366 0.000 1.348 47 I CB 1.672 39.435 38.000 -0.394 0.000 1.417 47 I HN 0.390 nan 8.210 nan 0.000 0.521 48 V N 6.672 126.250 119.914 -0.559 0.000 2.378 48 V HA 0.289 4.409 4.120 0.000 0.000 0.288 48 V C -0.462 175.240 176.094 -0.655 0.000 1.016 48 V CA -0.512 61.491 62.300 -0.495 0.000 0.840 48 V CB 1.078 32.701 31.823 -0.332 0.000 0.994 48 V HN 0.352 nan 8.190 nan 0.000 0.431 49 F N 5.184 124.925 119.950 -0.349 0.000 2.413 49 F HA 0.354 4.881 4.527 0.000 0.000 0.359 49 F C 1.215 176.743 175.800 -0.453 0.000 1.122 49 F CA -0.368 57.365 58.000 -0.445 0.000 1.160 49 F CB 0.716 39.458 39.000 -0.430 0.000 1.146 49 F HN 0.363 nan 8.300 nan 0.000 0.514 50 L N 1.865 122.829 121.223 -0.432 0.000 2.313 50 L HA -0.007 4.333 4.340 0.000 0.000 0.214 50 L C -0.219 176.174 176.870 -0.795 0.000 1.119 50 L CA 0.754 55.242 54.840 -0.586 0.000 0.809 50 L CB -0.094 41.565 42.059 -0.666 0.000 0.933 50 L HN 0.515 nan 8.230 nan 0.000 0.449 51 W N -1.738 119.206 121.300 -0.593 0.000 2.844 51 W HA 0.350 5.010 4.660 0.000 0.000 0.340 51 W C -1.758 174.365 176.519 -0.661 0.000 1.093 51 W CA -1.564 55.310 57.345 -0.786 0.000 1.212 51 W CB 0.355 28.866 29.460 -1.582 0.000 1.422 51 W HN -0.390 nan 8.180 nan 0.000 0.515 52 P HA -0.205 nan 4.420 nan 0.000 0.217 52 P C 1.089 178.343 177.300 -0.077 0.000 1.148 52 P CA 1.868 64.889 63.100 -0.132 0.000 0.828 52 P CB -0.025 31.672 31.700 -0.006 0.000 0.783 53 W N -2.229 119.106 121.300 0.058 0.000 3.405 53 W HA 0.357 5.017 4.660 0.000 0.000 0.300 53 W C 0.449 177.015 176.519 0.077 0.000 1.286 53 W CA -0.164 57.201 57.345 0.034 0.000 1.762 53 W CB -1.406 28.048 29.460 -0.009 0.000 1.087 53 W HN -0.117 nan 8.180 nan 0.000 0.703 54 S N 1.244 116.881 115.700 -0.105 0.000 2.515 54 S HA -0.061 4.409 4.470 0.000 0.000 0.231 54 S C 1.870 176.723 174.600 0.421 0.000 0.987 54 S CA 0.638 58.881 58.200 0.072 0.000 0.936 54 S CB -0.144 62.967 63.200 -0.148 0.000 0.766 54 S HN 0.339 nan 8.310 nan 0.000 0.528 55 R N 0.917 121.528 120.500 0.186 0.000 2.236 55 R HA 0.175 4.515 4.340 0.000 0.000 0.208 55 R C 1.852 178.502 176.300 0.582 0.000 1.036 55 R CA 0.487 56.792 56.100 0.342 0.000 1.001 55 R CB -0.450 29.837 30.300 -0.023 0.000 0.896 55 R HN 0.391 nan 8.270 nan 0.000 0.464 56 G N 2.506 111.523 108.800 0.361 0.000 2.591 56 G HA2 -0.411 3.549 3.960 0.000 0.000 0.298 56 G HA3 -0.411 3.549 3.960 0.000 0.000 0.298 56 G C 0.137 175.165 174.900 0.212 0.000 1.195 56 G CA 0.503 45.718 45.100 0.192 0.000 0.989 56 G HN 0.533 nan 8.290 nan 0.000 0.551 57 N N 0.741 119.580 118.700 0.233 0.000 2.389 57 N HA 0.389 5.129 4.740 0.000 0.000 0.260 57 N C -0.380 175.427 175.510 0.494 0.000 1.191 57 N CA -0.320 52.909 53.050 0.297 0.000 0.885 57 N CB -0.197 38.413 38.487 0.205 0.000 1.162 57 N HN 0.484 nan 8.380 nan 0.000 0.512 58 F N 0.768 120.814 119.950 0.161 0.000 2.458 58 F HA 0.411 4.938 4.527 -0.000 0.000 0.330 58 F C 1.147 177.024 175.800 0.127 0.000 1.082 58 F CA -1.289 56.730 58.000 0.032 0.000 0.995 58 F CB 1.728 40.566 39.000 -0.270 0.000 1.170 58 F HN 0.017 nan 8.300 nan 0.000 0.478 59 S N 1.035 116.826 115.700 0.152 0.000 2.693 59 S HA 0.261 4.731 4.470 0.000 0.000 0.276 59 S C 0.419 175.175 174.600 0.261 0.000 1.192 59 S CA -0.761 57.540 58.200 0.168 0.000 0.994 59 S CB 1.300 64.534 63.200 0.058 0.000 1.012 59 S HN 0.637 nan 8.310 nan 0.000 0.550 60 N N 1.219 120.053 118.700 0.224 0.000 2.120 60 N HA -0.103 4.637 4.740 0.000 0.000 0.188 60 N C 1.558 177.189 175.510 0.201 0.000 1.024 60 N CA 1.445 54.639 53.050 0.240 0.000 0.852 60 N CB -0.662 37.904 38.487 0.132 0.000 1.003 60 N HN 0.872 nan 8.380 nan 0.000 0.424 61 E N 1.267 121.535 120.200 0.113 0.000 2.086 61 E HA -0.304 4.046 4.350 0.000 0.000 0.205 61 E C 1.806 178.442 176.600 0.060 0.000 1.027 61 E CA 1.844 58.285 56.400 0.068 0.000 0.830 61 E CB -0.254 29.460 29.700 0.023 0.000 0.751 61 E HN 0.567 nan 8.360 nan 0.000 0.456 62 E N -1.287 118.917 120.200 0.007 0.000 2.072 62 E HA -0.128 4.222 4.350 0.000 0.000 0.190 62 E C 1.979 178.582 176.600 0.005 0.000 0.982 62 E CA 0.988 57.333 56.400 -0.092 0.000 0.803 62 E CB -0.405 29.099 29.700 -0.327 0.000 0.755 62 E HN 0.462 nan 8.360 nan 0.000 0.453 63 W N 0.941 122.327 121.300 0.144 0.000 2.342 63 W HA -0.155 4.505 4.660 0.000 0.000 0.297 63 W C 2.385 178.999 176.519 0.159 0.000 1.213 63 W CA 0.890 58.355 57.345 0.199 0.000 1.251 63 W CB 0.056 29.669 29.460 0.257 0.000 1.136 63 W HN 0.049 nan 8.180 nan 0.000 0.526 64 K N 0.517 121.121 120.400 0.340 0.000 2.032 64 K HA -0.249 4.071 4.320 0.000 0.000 0.209 64 K C 1.784 178.499 176.600 0.191 0.000 1.048 64 K CA 1.980 58.404 56.287 0.228 0.000 0.927 64 K CB -0.315 32.278 32.500 0.155 0.000 0.712 64 K HN -0.020 nan 8.250 nan 0.000 0.441 65 E N -0.205 120.082 120.200 0.145 0.000 2.072 65 E HA -0.101 4.249 4.350 0.000 0.000 0.191 65 E C 1.601 178.289 176.600 0.146 0.000 0.985 65 E CA 0.841 57.306 56.400 0.109 0.000 0.801 65 E CB -0.131 29.598 29.700 0.048 0.000 0.750 65 E HN 0.078 nan 8.360 nan 0.000 0.452 66 L N 1.122 122.452 121.223 0.178 0.000 2.191 66 L HA -0.122 4.218 4.340 0.000 0.000 0.212 66 L C 2.085 179.180 176.870 0.375 0.000 1.103 66 L CA 1.723 56.719 54.840 0.260 0.000 0.769 66 L CB -1.011 41.190 42.059 0.238 0.000 0.908 66 L HN 0.323 nan 8.230 nan 0.000 0.438 67 E N -0.967 119.442 120.200 0.348 0.000 2.072 67 E HA -0.146 4.204 4.350 0.000 0.000 0.190 67 E C 1.944 178.756 176.600 0.353 0.000 0.982 67 E CA 1.524 58.162 56.400 0.396 0.000 0.803 67 E CB 0.096 29.990 29.700 0.323 0.000 0.755 67 E HN 0.464 nan 8.360 nan 0.000 0.453 68 T N 1.904 116.600 114.554 0.237 0.000 2.685 68 T HA -0.219 4.131 4.350 0.000 0.000 0.268 68 T C 1.899 176.679 174.700 0.134 0.000 1.034 68 T CA 1.089 63.291 62.100 0.169 0.000 1.149 68 T CB -0.286 68.651 68.868 0.116 0.000 0.860 68 T HN 0.047 nan 8.240 nan 0.000 0.449 69 L N -0.240 121.061 121.223 0.130 0.000 2.005 69 L HA 0.088 4.428 4.340 0.000 0.000 0.207 69 L C 2.121 178.928 176.870 -0.106 0.000 1.072 69 L CA 1.613 56.460 54.840 0.012 0.000 0.744 69 L CB -0.487 41.575 42.059 0.007 0.000 0.895 69 L HN 0.188 nan 8.230 nan 0.000 0.433 70 F N -0.668 119.167 119.950 -0.192 0.000 2.186 70 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 70 F C 2.714 178.160 175.800 -0.590 0.000 1.090 70 F CA 1.260 58.950 58.000 -0.517 0.000 1.307 70 F CB -0.322 38.199 39.000 -0.797 0.000 1.019 70 F HN 0.014 nan 8.300 nan 0.000 0.489 71 R N 0.882 121.365 120.500 -0.029 0.000 2.094 71 R HA -0.215 4.125 4.340 0.000 0.000 0.239 71 R C 2.186 178.497 176.300 0.018 0.000 1.137 71 R CA 2.113 58.311 56.100 0.163 0.000 0.943 71 R CB -0.621 29.860 30.300 0.302 0.000 0.850 71 R HN 0.286 nan 8.270 nan 0.000 0.433 72 I N 0.035 120.596 120.570 -0.014 0.000 2.202 72 I HA -0.249 3.921 4.170 0.000 0.000 0.242 72 I C 2.646 178.705 176.117 -0.096 0.000 1.091 72 I CA 1.228 62.511 61.300 -0.029 0.000 1.368 72 I CB -0.236 37.752 38.000 -0.020 0.000 1.058 72 I HN 0.205 nan 8.210 nan 0.000 0.410 73 R N 0.275 120.653 120.500 -0.204 0.000 2.090 73 R HA -0.118 4.222 4.340 0.000 0.000 0.228 73 R C 2.443 178.548 176.300 -0.325 0.000 1.110 73 R CA 2.020 57.953 56.100 -0.279 0.000 0.973 73 R CB -0.629 29.418 30.300 -0.422 0.000 0.869 73 R HN 0.503 nan 8.270 nan 0.000 0.440 74 T N -0.677 113.644 114.554 -0.388 0.000 2.821 74 T HA -0.034 4.316 4.350 0.000 0.000 0.267 74 T C 2.012 176.653 174.700 -0.099 0.000 1.046 74 T CA 0.883 62.728 62.100 -0.425 0.000 1.139 74 T CB -0.252 68.328 68.868 -0.480 0.000 0.871 74 T HN 0.091 nan 8.240 nan 0.000 0.454 75 I N 0.913 121.479 120.570 -0.007 0.000 2.162 75 I HA -0.043 4.127 4.170 0.000 0.000 0.238 75 I C 3.166 179.383 176.117 0.167 0.000 1.076 75 I CA 1.041 62.426 61.300 0.141 0.000 1.353 75 I CB -0.394 37.678 38.000 0.120 0.000 1.063 75 I HN 0.080 nan 8.210 nan 0.000 0.408 76 R N 0.795 121.341 120.500 0.076 0.000 2.133 76 R HA -0.198 4.142 4.340 0.000 0.000 0.245 76 R C 2.536 178.904 176.300 0.114 0.000 1.137 76 R CA 2.244 58.389 56.100 0.075 0.000 0.947 76 R CB -0.562 29.747 30.300 0.015 0.000 0.865 76 R HN 0.305 nan 8.270 nan 0.000 0.437 77 S N 0.175 115.911 115.700 0.061 0.000 2.370 77 S HA -0.169 4.301 4.470 0.000 0.000 0.226 77 S C 1.580 176.433 174.600 0.421 0.000 1.033 77 S CA 1.344 59.621 58.200 0.128 0.000 1.011 77 S CB -0.338 62.770 63.200 -0.154 0.000 0.852 77 S HN 0.308 nan 8.310 nan 0.000 0.457 78 F N 2.104 122.244 119.950 0.317 0.000 2.113 78 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 78 F C 2.483 178.526 175.800 0.406 0.000 1.103 78 F CA 1.341 59.637 58.000 0.494 0.000 1.248 78 F CB -0.080 39.160 39.000 0.400 0.000 0.999 78 F HN 0.157 nan 8.300 nan 0.000 0.475 79 E N -0.267 120.108 120.200 0.291 0.000 2.204 79 E HA -0.153 4.197 4.350 0.000 0.000 0.195 79 E C 2.273 178.963 176.600 0.148 0.000 0.990 79 E CA 0.934 57.428 56.400 0.158 0.000 0.821 79 E CB -0.429 29.373 29.700 0.170 0.000 0.750 79 E HN 0.584 nan 8.360 nan 0.000 0.477 80 G N 0.722 109.643 108.800 0.201 0.000 2.539 80 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 80 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 80 G C 1.549 176.628 174.900 0.297 0.000 1.141 80 G CA -0.156 45.091 45.100 0.245 0.000 0.806 80 G HN 0.093 nan 8.290 nan 0.000 0.533 81 I N 0.033 120.762 120.570 0.266 0.000 2.394 81 I HA -0.087 4.083 4.170 0.000 0.000 0.251 81 I C 2.820 178.969 176.117 0.054 0.000 1.136 81 I CA 0.578 62.014 61.300 0.227 0.000 1.425 81 I CB -0.079 38.105 38.000 0.306 0.000 1.079 81 I HN 0.094 nan 8.210 nan 0.000 0.425 82 R N 1.677 122.179 120.500 0.005 0.000 2.081 82 R HA -0.191 4.149 4.340 0.000 0.000 0.235 82 R C 2.450 178.773 176.300 0.037 0.000 1.131 82 R CA 1.771 57.854 56.100 -0.028 0.000 0.960 82 R CB -0.103 30.225 30.300 0.048 0.000 0.856 82 R HN 0.433 nan 8.270 nan 0.000 0.436 83 R N -1.882 118.652 120.500 0.057 0.000 2.161 83 R HA -0.059 4.281 4.340 0.000 0.000 0.213 83 R C 1.265 177.507 176.300 -0.097 0.000 1.055 83 R CA 1.065 57.154 56.100 -0.019 0.000 0.996 83 R CB -0.465 29.807 30.300 -0.048 0.000 0.901 83 R HN 0.200 nan 8.270 nan 0.000 0.456 84 Y N 0.978 121.257 120.300 -0.034 0.000 2.546 84 Y HA 0.249 4.799 4.550 0.000 0.000 0.287 84 Y C 2.466 178.244 175.900 -0.204 0.000 1.158 84 Y CA 0.481 58.525 58.100 -0.093 0.000 1.307 84 Y CB 0.251 38.681 38.460 -0.050 0.000 1.036 84 Y HN 0.266 nan 8.280 nan 0.000 0.532 85 A N -0.215 122.577 122.820 -0.047 0.000 1.858 85 A HA -0.306 4.014 4.320 0.000 0.000 0.216 85 A C 1.899 179.354 177.584 -0.215 0.000 1.190 85 A CA 2.198 54.121 52.037 -0.190 0.000 0.617 85 A CB -1.062 17.881 19.000 -0.094 0.000 0.827 85 A HN 0.599 nan 8.150 nan 0.000 0.443 86 H N 0.612 119.595 119.070 -0.145 0.000 2.353 86 H HA -0.182 4.374 4.556 0.000 0.000 0.298 86 H C 2.092 177.323 175.328 -0.161 0.000 1.103 86 H CA 2.276 58.258 56.048 -0.111 0.000 1.293 86 H CB -0.046 29.676 29.762 -0.066 0.000 1.372 86 H HN 0.754 nan 8.280 nan 0.000 0.501 87 E N 0.156 120.290 120.200 -0.110 0.000 2.076 87 E HA -0.111 4.239 4.350 0.000 0.000 0.190 87 E C 2.066 178.478 176.600 -0.313 0.000 0.979 87 E CA 0.976 57.279 56.400 -0.162 0.000 0.807 87 E CB -0.300 29.330 29.700 -0.117 0.000 0.761 87 E HN 0.469 nan 8.360 nan 0.000 0.454 88 L N 0.571 121.500 121.223 -0.490 0.000 2.549 88 L HA -0.059 4.281 4.340 0.000 0.000 0.229 88 L C 0.557 176.978 176.870 -0.748 0.000 1.158 88 L CA 0.716 55.109 54.840 -0.746 0.000 0.842 88 L CB -0.547 40.718 42.059 -1.323 0.000 0.952 88 L HN 0.225 nan 8.230 nan 0.000 0.452 89 Q N -1.695 117.781 119.800 -0.541 0.000 2.494 89 Q HA -0.221 4.119 4.340 0.000 0.000 0.266 89 Q C -0.559 175.264 176.000 -0.295 0.000 1.053 89 Q CA 0.251 55.838 55.803 -0.360 0.000 1.029 89 Q CB -1.782 26.825 28.738 -0.218 0.000 1.423 89 Q HN 0.214 nan 8.270 nan 0.000 0.516 90 F N 1.334 120.977 119.950 -0.511 0.000 2.538 90 F HA 0.255 4.782 4.527 -0.000 0.000 0.371 90 F C 1.002 176.494 175.800 -0.514 0.000 1.087 90 F CA -0.144 57.406 58.000 -0.750 0.000 1.250 90 F CB 0.571 38.659 39.000 -1.519 0.000 1.110 90 F HN -0.048 nan 8.300 nan 0.000 0.570 91 E N 1.750 121.909 120.200 -0.067 0.000 2.183 91 E HA 0.329 4.679 4.350 0.000 0.000 0.271 91 E C -1.339 175.373 176.600 0.187 0.000 0.919 91 E CA -0.695 55.745 56.400 0.068 0.000 0.781 91 E CB 0.923 30.683 29.700 0.101 0.000 1.140 91 E HN 0.310 nan 8.360 nan 0.000 0.402 92 Y N 3.422 123.921 120.300 0.331 0.000 2.442 92 Y HA 0.203 4.753 4.550 0.000 0.000 0.330 92 Y C -1.401 174.605 175.900 0.178 0.000 1.129 92 Y CA -1.121 57.171 58.100 0.320 0.000 1.365 92 Y CB 0.153 38.760 38.460 0.246 0.000 1.233 92 Y HN 0.401 nan 8.280 nan 0.000 0.529 93 P HA 0.446 nan 4.420 nan 0.000 0.282 93 P C -1.277 176.141 177.300 0.198 0.000 1.259 93 P CA -0.499 62.744 63.100 0.239 0.000 0.826 93 P CB 1.272 33.031 31.700 0.098 0.000 1.064 94 F N -2.357 117.609 119.950 0.027 0.000 2.668 94 F HA 0.695 5.222 4.527 -0.000 0.000 0.309 94 F C -1.096 174.707 175.800 0.006 0.000 1.117 94 F CA -1.074 56.884 58.000 -0.070 0.000 0.951 94 F CB 1.640 40.580 39.000 -0.101 0.000 1.323 94 F HN 0.212 nan 8.300 nan 0.000 0.451 95 E N 1.854 122.085 120.200 0.052 0.000 2.288 95 E HA 0.630 4.981 4.350 0.000 0.000 0.268 95 E C -1.418 175.195 176.600 0.022 0.000 0.885 95 E CA -1.085 55.295 56.400 -0.033 0.000 0.767 95 E CB 2.660 32.300 29.700 -0.100 0.000 1.220 95 E HN 0.484 nan 8.360 nan 0.000 0.427 96 I N 2.241 122.782 120.570 -0.049 0.000 2.509 96 I HA 0.301 4.471 4.170 0.000 0.000 0.293 96 I C -0.579 175.429 176.117 -0.181 0.000 1.020 96 I CA -0.580 60.659 61.300 -0.101 0.000 1.088 96 I CB 1.763 39.705 38.000 -0.096 0.000 1.267 96 I HN 0.535 nan 8.210 nan 0.000 0.430 97 Q N 4.198 123.955 119.800 -0.072 0.000 2.347 97 Q HA 0.752 5.093 4.340 0.000 0.000 0.271 97 Q C -1.374 174.704 176.000 0.129 0.000 1.064 97 Q CA -0.719 55.077 55.803 -0.010 0.000 0.800 97 Q CB 3.575 32.310 28.738 -0.005 0.000 1.304 97 Q HN 0.385 nan 8.270 nan 0.000 0.438 98 V N 0.754 120.805 119.914 0.227 0.000 2.876 98 V HA 0.708 4.828 4.120 0.000 0.000 0.312 98 V C -0.658 175.618 176.094 0.302 0.000 1.085 98 V CA -0.638 61.857 62.300 0.324 0.000 0.945 98 V CB 2.264 34.371 31.823 0.473 0.000 1.017 98 V HN 0.820 nan 8.190 nan 0.000 0.428 99 T N 1.818 116.546 114.554 0.291 0.000 2.952 99 T HA 0.816 5.166 4.350 0.000 0.000 0.305 99 T C -0.487 174.436 174.700 0.372 0.000 1.064 99 T CA 0.193 62.478 62.100 0.309 0.000 1.008 99 T CB 1.503 70.498 68.868 0.211 0.000 1.078 99 T HN 1.322 nan 8.240 nan 0.000 0.459 100 G N 0.940 109.942 108.800 0.336 0.000 2.720 100 G HA2 0.771 4.731 3.960 0.000 0.000 0.295 100 G HA3 0.771 4.731 3.960 0.000 0.000 0.295 100 G C -0.260 174.609 174.900 -0.051 0.000 1.437 100 G CA 0.063 45.245 45.100 0.135 0.000 0.886 100 G HN 1.359 nan 8.290 nan 0.000 0.509 101 G N -1.432 107.065 108.800 -0.505 0.000 2.403 101 G HA2 0.604 4.564 3.960 0.000 0.000 0.223 101 G HA3 0.604 4.564 3.960 0.000 0.000 0.223 101 G C -0.348 174.144 174.900 -0.681 0.000 1.287 101 G CA 0.714 45.618 45.100 -0.326 0.000 0.982 101 G HN 2.443 nan 8.290 nan 0.000 0.471 102 C N -1.429 117.733 119.300 -0.230 0.000 3.284 102 C HA 0.969 5.429 4.460 0.000 0.000 0.348 102 C C -0.933 174.203 174.990 0.243 0.000 1.448 102 C CA 0.099 59.082 59.018 -0.058 0.000 1.223 102 C CB 1.151 28.886 27.740 -0.008 0.000 1.588 102 C HN 1.573 nan 8.230 nan 0.000 0.451 103 E N 0.518 120.864 120.200 0.243 0.000 2.449 103 E HA 0.804 5.154 4.350 0.000 0.000 0.278 103 E C -2.143 174.579 176.600 0.204 0.000 0.992 103 E CA -0.779 55.787 56.400 0.276 0.000 0.807 103 E CB 1.782 31.693 29.700 0.352 0.000 1.350 103 E HN 0.552 nan 8.360 nan 0.000 0.462 104 L N 0.986 122.350 121.223 0.234 0.000 2.365 104 L HA 0.412 4.752 4.340 0.000 0.000 0.273 104 L C -0.818 176.258 176.870 0.343 0.000 1.000 104 L CA -0.370 54.594 54.840 0.207 0.000 0.819 104 L CB 1.879 44.022 42.059 0.140 0.000 1.284 104 L HN 0.540 nan 8.230 nan 0.000 0.418 105 H N 1.774 120.880 119.070 0.060 0.000 2.587 105 H HA 0.266 4.822 4.556 0.000 0.000 0.325 105 H C 0.194 175.543 175.328 0.034 0.000 1.012 105 H CA -0.206 55.870 56.048 0.046 0.000 1.213 105 H CB 1.494 31.282 29.762 0.043 0.000 1.431 105 H HN 0.755 nan 8.280 nan 0.000 0.492 106 S N 2.675 118.445 115.700 0.116 0.000 3.631 106 S HA -0.235 4.235 4.470 0.000 0.000 0.366 106 S C 1.203 175.839 174.600 0.060 0.000 0.993 106 S CA 0.932 59.172 58.200 0.067 0.000 1.167 106 S CB -1.982 61.252 63.200 0.058 0.000 0.909 106 S HN 1.429 nan 8.310 nan 0.000 0.478 107 G N -0.138 108.699 108.800 0.062 0.000 2.162 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 107 G C -0.171 174.757 174.900 0.046 0.000 0.976 107 G CA 1.075 46.202 45.100 0.045 0.000 0.655 107 G HN 1.391 nan 8.290 nan 0.000 0.533 108 K N -0.039 120.397 120.400 0.060 0.000 2.318 108 K HA 0.697 5.017 4.320 0.000 0.000 0.249 108 K C 0.265 176.898 176.600 0.055 0.000 0.942 108 K CA -0.870 55.446 56.287 0.048 0.000 0.808 108 K CB 2.173 34.696 32.500 0.040 0.000 1.189 108 K HN 0.060 nan 8.250 nan 0.000 0.428 109 V N 2.588 122.527 119.914 0.042 0.000 2.740 109 V HA -0.000 4.120 4.120 0.000 0.000 0.303 109 V C 0.651 176.748 176.094 0.005 0.000 1.054 109 V CA 0.672 62.995 62.300 0.039 0.000 1.106 109 V CB 1.384 33.230 31.823 0.038 0.000 0.957 109 V HN 1.027 nan 8.190 nan 0.000 0.486 110 S N 1.887 117.576 115.700 -0.018 0.000 2.931 110 S HA 0.537 5.007 4.470 0.000 0.000 0.251 110 S C 0.278 174.833 174.600 -0.075 0.000 1.078 110 S CA 0.535 58.660 58.200 -0.125 0.000 0.835 110 S CB 0.705 63.700 63.200 -0.343 0.000 0.798 110 S HN 1.188 nan 8.310 nan 0.000 0.495 111 G N 0.581 109.381 108.800 -0.000 0.000 2.368 111 G HA2 0.454 4.414 3.960 0.000 0.000 0.293 111 G HA3 0.454 4.414 3.960 0.000 0.000 0.293 111 G C -1.211 173.738 174.900 0.081 0.000 1.467 111 G CA 0.088 45.211 45.100 0.039 0.000 0.804 111 G HN 0.637 nan 8.290 nan 0.000 0.535 112 S N -1.171 114.560 115.700 0.051 0.000 2.689 112 S HA 0.950 5.420 4.470 0.000 0.000 0.306 112 S C -0.724 173.911 174.600 0.059 0.000 1.104 112 S CA -0.686 57.478 58.200 -0.060 0.000 0.973 112 S CB 1.886 65.028 63.200 -0.097 0.000 1.121 112 S HN 1.856 nan 8.310 nan 0.000 0.523 113 F N -1.316 118.681 119.950 0.079 0.000 2.686 113 F HA 0.889 5.416 4.527 0.000 0.000 0.311 113 F C -1.668 174.189 175.800 0.095 0.000 1.128 113 F CA -1.413 56.632 58.000 0.074 0.000 0.946 113 F CB 1.427 40.462 39.000 0.058 0.000 1.336 113 F HN 0.688 nan 8.300 nan 0.000 0.457 114 L N 2.542 123.967 121.223 0.336 0.000 2.737 114 L HA 0.445 4.785 4.340 0.000 0.000 0.261 114 L C -1.923 175.120 176.870 0.289 0.000 0.949 114 L CA -0.156 54.845 54.840 0.268 0.000 0.952 114 L CB 1.849 43.979 42.059 0.118 0.000 1.337 114 L HN 0.792 nan 8.230 nan 0.000 0.430 115 Q N 4.968 124.965 119.800 0.329 0.000 2.394 115 Q HA 0.665 5.005 4.340 0.000 0.000 0.273 115 Q C -1.545 174.654 176.000 0.332 0.000 1.089 115 Q CA -0.843 55.138 55.803 0.297 0.000 0.812 115 Q CB 3.456 32.302 28.738 0.180 0.000 1.353 115 Q HN 0.726 nan 8.270 nan 0.000 0.438 116 L N 0.644 122.088 121.223 0.369 0.000 2.401 116 L HA 0.890 5.230 4.340 0.000 0.000 0.266 116 L C -1.651 175.388 176.870 0.281 0.000 0.991 116 L CA -0.547 54.511 54.840 0.363 0.000 0.818 116 L CB 2.014 44.376 42.059 0.504 0.000 1.321 116 L HN 0.858 nan 8.230 nan 0.000 0.413 117 A N 3.058 125.984 122.820 0.177 0.000 2.401 117 A HA 0.663 4.983 4.320 0.000 0.000 0.310 117 A C -2.187 175.400 177.584 0.005 0.000 1.075 117 A CA -0.387 51.713 52.037 0.104 0.000 0.746 117 A CB 1.461 20.482 19.000 0.036 0.000 1.277 117 A HN 0.652 nan 8.150 nan 0.000 0.425 118 Y N 1.594 121.752 120.300 -0.238 0.000 2.376 118 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 118 Y C 0.314 176.063 175.900 -0.252 0.000 0.965 118 Y CA -0.860 56.953 58.100 -0.479 0.000 1.078 118 Y CB 1.434 39.226 38.460 -1.114 0.000 1.193 118 Y HN 0.840 nan 8.280 nan 0.000 0.452 119 Q N 4.451 123.851 119.800 -0.667 0.000 2.434 119 Q HA -0.239 4.101 4.340 0.000 0.000 0.299 119 Q C 1.085 176.927 176.000 -0.263 0.000 1.286 119 Q CA 1.517 57.007 55.803 -0.522 0.000 0.872 119 Q CB -1.932 26.357 28.738 -0.748 0.000 1.193 119 Q HN 1.553 nan 8.270 nan 0.000 0.466 120 G N -1.742 106.955 108.800 -0.172 0.000 2.179 120 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 120 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 120 G C 0.143 175.003 174.900 -0.067 0.000 0.977 120 G CA 0.400 45.439 45.100 -0.103 0.000 0.641 120 G HN 0.486 nan 8.290 nan 0.000 0.533 121 S N 0.388 116.058 115.700 -0.050 0.000 2.568 121 S HA 0.539 5.009 4.470 0.000 0.000 0.293 121 S C -0.537 174.070 174.600 0.013 0.000 1.089 121 S CA -0.767 57.428 58.200 -0.007 0.000 0.945 121 S CB 1.720 64.948 63.200 0.046 0.000 1.077 121 S HN 0.271 nan 8.310 nan 0.000 0.485 122 D N 1.246 121.575 120.400 -0.118 0.000 2.533 122 D HA 0.080 4.720 4.640 0.000 0.000 0.236 122 D C -0.000 176.289 176.300 -0.017 0.000 1.137 122 D CA 0.756 54.583 54.000 -0.288 0.000 0.867 122 D CB 0.419 40.566 40.800 -1.089 0.000 1.170 122 D HN 0.474 nan 8.370 nan 0.000 0.474 123 F N 1.645 121.582 119.950 -0.022 0.000 2.423 123 F HA 0.075 4.602 4.527 0.000 0.000 0.269 123 F C 0.236 176.197 175.800 0.268 0.000 0.880 123 F CA 0.035 58.131 58.000 0.161 0.000 1.134 123 F CB 0.568 39.662 39.000 0.158 0.000 1.143 123 F HN 0.264 nan 8.300 nan 0.000 0.802 124 V N -0.512 119.682 119.914 0.467 0.000 3.114 124 V HA 0.803 4.923 4.120 0.000 0.000 0.308 124 V C -0.875 175.528 176.094 0.515 0.000 1.168 124 V CA -0.259 62.333 62.300 0.486 0.000 1.015 124 V CB 1.145 33.343 31.823 0.624 0.000 1.050 124 V HN 0.306 nan 8.190 nan 0.000 0.433 125 S N 2.150 118.137 115.700 0.478 0.000 2.588 125 S HA 0.813 5.283 4.470 0.000 0.000 0.275 125 S C -1.425 173.268 174.600 0.154 0.000 1.130 125 S CA -0.530 57.872 58.200 0.337 0.000 0.855 125 S CB 2.064 65.399 63.200 0.226 0.000 1.116 125 S HN 1.517 nan 8.310 nan 0.000 0.472 126 F N 2.311 122.084 119.950 -0.296 0.000 2.361 126 F HA 0.553 5.080 4.527 0.000 0.000 0.364 126 F C -0.260 175.380 175.800 -0.267 0.000 1.117 126 F CA -0.198 57.428 58.000 -0.623 0.000 1.071 126 F CB 0.969 39.321 39.000 -1.079 0.000 1.188 126 F HN 0.715 nan 8.300 nan 0.000 0.464 127 Q N 4.065 123.476 119.800 -0.647 0.000 2.359 127 Q HA 0.245 4.585 4.340 0.000 0.000 0.274 127 Q C -0.472 175.238 176.000 -0.484 0.000 1.074 127 Q CA -1.295 54.264 55.803 -0.407 0.000 0.810 127 Q CB 1.864 30.504 28.738 -0.164 0.000 1.342 127 Q HN 0.614 nan 8.270 nan 0.000 0.427 128 N N 2.254 120.757 118.700 -0.327 0.000 2.714 128 N HA -0.243 4.497 4.740 0.000 0.000 0.252 128 N C -0.503 174.780 175.510 -0.377 0.000 1.014 128 N CA 1.178 54.078 53.050 -0.251 0.000 0.735 128 N CB -0.912 37.478 38.487 -0.162 0.000 0.924 128 N HN 0.900 nan 8.380 nan 0.000 0.540 129 N N -1.898 116.444 118.700 -0.596 0.000 2.829 129 N HA -0.200 4.540 4.740 0.000 0.000 0.250 129 N C -1.275 173.956 175.510 -0.465 0.000 1.090 129 N CA 1.301 54.052 53.050 -0.499 0.000 0.781 129 N CB -1.218 37.064 38.487 -0.341 0.000 1.124 129 N HN 0.563 nan 8.380 nan 0.000 0.559 130 S N -1.154 114.051 115.700 -0.826 0.000 2.550 130 S HA 0.601 5.071 4.470 0.000 0.000 0.270 130 S C -1.546 172.864 174.600 -0.317 0.000 1.145 130 S CA -0.600 57.412 58.200 -0.313 0.000 0.852 130 S CB 0.781 63.883 63.200 -0.162 0.000 1.119 130 S HN 0.268 nan 8.310 nan 0.000 0.465 131 W N 3.148 124.510 121.300 0.103 0.000 2.338 131 W HA 0.624 5.284 4.660 0.000 0.000 0.307 131 W C -0.368 176.196 176.519 0.076 0.000 1.167 131 W CA -0.422 57.023 57.345 0.166 0.000 1.208 131 W CB 0.824 30.379 29.460 0.158 0.000 1.228 131 W HN 0.399 nan 8.180 nan 0.000 0.499 132 L N 6.411 127.818 121.223 0.306 0.000 2.346 132 L HA 0.545 4.885 4.340 0.000 0.000 0.274 132 L C -1.986 175.024 176.870 0.233 0.000 1.007 132 L CA -2.205 52.752 54.840 0.195 0.000 0.818 132 L CB 2.335 44.458 42.059 0.107 0.000 1.284 132 L HN 0.107 nan 8.230 nan 0.000 0.424 133 P HA 0.112 nan 4.420 nan 0.000 0.286 133 P C -1.583 175.796 177.300 0.133 0.000 1.261 133 P CA -0.391 62.780 63.100 0.119 0.000 0.821 133 P CB 0.945 32.672 31.700 0.044 0.000 1.013 134 Y N 4.691 124.988 120.300 -0.006 0.000 2.383 134 Y HA 0.230 4.780 4.550 0.000 0.000 0.344 134 Y C -1.384 174.509 175.900 -0.012 0.000 0.986 134 Y CA -1.841 56.268 58.100 0.014 0.000 1.175 134 Y CB 0.251 38.741 38.460 0.051 0.000 1.152 134 Y HN 0.350 nan 8.280 nan 0.000 0.511 135 P HA -0.343 nan 4.420 nan 0.000 0.219 135 P C 1.504 178.707 177.300 -0.161 0.000 1.159 135 P CA 3.052 65.995 63.100 -0.262 0.000 0.944 135 P CB -0.107 31.388 31.700 -0.342 0.000 0.792 136 V N -3.691 116.121 119.914 -0.171 0.000 3.141 136 V HA 0.033 4.153 4.120 0.000 0.000 0.265 136 V C 2.049 178.197 176.094 0.091 0.000 1.126 136 V CA 1.448 63.749 62.300 0.001 0.000 1.141 136 V CB -1.853 30.006 31.823 0.061 0.000 0.743 136 V HN 0.059 nan 8.190 nan 0.000 0.492 137 A N 0.411 123.306 122.820 0.125 0.000 2.014 137 A HA 0.442 4.762 4.320 0.000 0.000 0.218 137 A C 1.839 179.438 177.584 0.025 0.000 1.163 137 A CA 1.489 53.589 52.037 0.105 0.000 0.652 137 A CB -0.918 18.060 19.000 -0.037 0.000 0.808 137 A HN 1.735 nan 8.150 nan 0.000 0.449 138 G N -0.775 108.018 108.800 -0.013 0.000 2.584 138 G HA2 -0.267 3.693 3.960 0.000 0.000 0.229 138 G HA3 -0.267 3.693 3.960 0.000 0.000 0.229 138 G C 0.411 175.291 174.900 -0.033 0.000 1.320 138 G CA 0.080 45.174 45.100 -0.010 0.000 0.891 138 G HN 0.265 nan 8.290 nan 0.000 0.573 139 N N -0.318 118.378 118.700 -0.006 0.000 2.223 139 N HA -0.085 4.655 4.740 0.000 0.000 0.185 139 N C 2.459 177.980 175.510 0.018 0.000 1.016 139 N CA 1.748 54.797 53.050 -0.001 0.000 0.863 139 N CB -0.257 38.233 38.487 0.005 0.000 0.983 139 N HN 0.453 nan 8.380 nan 0.000 0.429 140 M N 0.614 120.229 119.600 0.025 0.000 2.213 140 M HA 0.011 4.491 4.480 0.000 0.000 0.263 140 M C 2.070 178.386 176.300 0.026 0.000 1.062 140 M CA 0.581 55.911 55.300 0.050 0.000 1.105 140 M CB -1.135 31.517 32.600 0.088 0.000 1.385 140 M HN 0.071 nan 8.290 nan 0.000 0.417 141 A N 0.203 122.888 122.820 -0.226 0.000 2.014 141 A HA -0.114 4.206 4.320 0.000 0.000 0.218 141 A C 2.247 179.801 177.584 -0.050 0.000 1.163 141 A CA 1.082 52.854 52.037 -0.442 0.000 0.652 141 A CB -0.333 18.201 19.000 -0.776 0.000 0.808 141 A HN 0.463 nan 8.150 nan 0.000 0.449 142 K N -1.118 119.278 120.400 -0.006 0.000 2.025 142 K HA -0.164 4.156 4.320 0.000 0.000 0.207 142 K C 1.998 178.665 176.600 0.113 0.000 1.049 142 K CA 1.538 57.850 56.287 0.042 0.000 0.933 142 K CB -0.423 32.082 32.500 0.009 0.000 0.714 142 K HN 0.757 nan 8.250 nan 0.000 0.438 143 H N -0.209 118.878 119.070 0.029 0.000 2.352 143 H HA -0.151 4.405 4.556 0.000 0.000 0.299 143 H C 2.044 177.422 175.328 0.083 0.000 1.097 143 H CA 1.554 57.627 56.048 0.042 0.000 1.311 143 H CB -0.023 29.753 29.762 0.023 0.000 1.377 143 H HN 0.190 nan 8.280 nan 0.000 0.504 144 F N 0.141 120.136 119.950 0.074 0.000 2.126 144 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 144 F C 2.498 178.275 175.800 -0.039 0.000 1.096 144 F CA 1.213 59.204 58.000 -0.015 0.000 1.255 144 F CB -0.277 38.790 39.000 0.112 0.000 0.997 144 F HN 0.296 nan 8.300 nan 0.000 0.479 145 C N 0.781 120.105 119.300 0.040 0.000 2.446 145 C HA -0.151 4.309 4.460 0.000 0.000 0.277 145 C C 2.584 177.564 174.990 -0.018 0.000 1.275 145 C CA 1.028 60.039 59.018 -0.011 0.000 1.727 145 C CB -1.022 26.791 27.740 0.121 0.000 2.010 145 C HN 0.434 nan 8.230 nan 0.000 0.486 146 K N 0.525 120.946 120.400 0.034 0.000 2.077 146 K HA -0.214 4.106 4.320 0.000 0.000 0.213 146 K C 1.855 178.452 176.600 -0.004 0.000 1.051 146 K CA 1.700 58.010 56.287 0.038 0.000 0.929 146 K CB -0.532 32.014 32.500 0.077 0.000 0.715 146 K HN 0.375 nan 8.250 nan 0.000 0.451 147 V N 1.705 121.583 119.914 -0.059 0.000 2.307 147 V HA -0.208 3.912 4.120 0.000 0.000 0.245 147 V C 2.188 178.124 176.094 -0.263 0.000 1.045 147 V CA 1.584 63.781 62.300 -0.171 0.000 1.024 147 V CB -0.388 31.230 31.823 -0.341 0.000 0.651 147 V HN 0.270 nan 8.190 nan 0.000 0.449 148 L N 0.227 121.203 121.223 -0.412 0.000 2.291 148 L HA -0.065 4.275 4.340 0.000 0.000 0.214 148 L C 2.016 178.818 176.870 -0.114 0.000 1.120 148 L CA 0.996 55.548 54.840 -0.480 0.000 0.799 148 L CB -0.580 40.862 42.059 -1.029 0.000 0.925 148 L HN 0.381 nan 8.230 nan 0.000 0.446 149 N N -0.414 118.292 118.700 0.009 0.000 2.422 149 N HA -0.060 4.680 4.740 0.000 0.000 0.181 149 N C 1.680 177.236 175.510 0.076 0.000 1.080 149 N CA 0.351 53.479 53.050 0.130 0.000 0.893 149 N CB 0.164 38.735 38.487 0.140 0.000 0.973 149 N HN 0.489 nan 8.380 nan 0.000 0.456 150 Q N 0.568 120.384 119.800 0.026 0.000 2.061 150 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 150 Q C 0.434 176.461 176.000 0.044 0.000 0.984 150 Q CA 0.890 56.710 55.803 0.029 0.000 0.846 150 Q CB -0.289 28.458 28.738 0.015 0.000 0.902 150 Q HN 0.161 nan 8.270 nan 0.000 0.421 151 N N 1.390 120.116 118.700 0.043 0.000 2.605 151 N HA -0.045 4.695 4.740 0.000 0.000 0.258 151 N C 0.594 176.167 175.510 0.105 0.000 1.156 151 N CA 0.137 53.227 53.050 0.067 0.000 1.008 151 N CB 0.586 39.102 38.487 0.049 0.000 1.354 151 N HN 0.117 nan 8.380 nan 0.000 0.509 152 Q N 0.994 120.856 119.800 0.104 0.000 2.170 152 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 152 Q C 1.067 177.132 176.000 0.109 0.000 0.976 152 Q CA 1.268 57.133 55.803 0.103 0.000 0.858 152 Q CB -0.174 28.609 28.738 0.075 0.000 0.907 152 Q HN 0.781 nan 8.270 nan 0.000 0.433 153 H N 0.279 119.371 119.070 0.036 0.000 2.267 153 H HA -0.138 4.418 4.556 0.000 0.000 0.297 153 H C 1.796 177.142 175.328 0.030 0.000 1.080 153 H CA 2.131 58.195 56.048 0.028 0.000 1.278 153 H CB 0.268 30.040 29.762 0.017 0.000 1.365 153 H HN 0.070 nan 8.280 nan 0.000 0.489 154 E N -0.036 120.274 120.200 0.183 0.000 2.204 154 E HA -0.122 4.228 4.350 0.000 0.000 0.194 154 E C 1.794 178.416 176.600 0.037 0.000 0.989 154 E CA 0.879 57.339 56.400 0.099 0.000 0.824 154 E CB -0.146 29.605 29.700 0.086 0.000 0.756 154 E HN 0.464 nan 8.360 nan 0.000 0.477 155 N N 0.778 119.531 118.700 0.088 0.000 2.188 155 N HA -0.119 4.621 4.740 0.000 0.000 0.184 155 N C 0.938 176.511 175.510 0.106 0.000 1.018 155 N CA 1.222 54.349 53.050 0.127 0.000 0.858 155 N CB -0.207 38.438 38.487 0.264 0.000 0.989 155 N HN 0.211 nan 8.380 nan 0.000 0.426 156 D N 0.381 120.800 120.400 0.031 0.000 2.219 156 D HA -0.027 4.613 4.640 0.000 0.000 0.205 156 D C 2.007 178.311 176.300 0.005 0.000 0.970 156 D CA 0.384 54.393 54.000 0.016 0.000 0.851 156 D CB -0.057 40.697 40.800 -0.077 0.000 0.943 156 D HN 0.309 nan 8.370 nan 0.000 0.488 157 I N 0.620 121.146 120.570 -0.072 0.000 2.233 157 I HA -0.216 3.954 4.170 0.000 0.000 0.243 157 I C 2.355 178.432 176.117 -0.066 0.000 1.093 157 I CA 0.999 62.254 61.300 -0.075 0.000 1.380 157 I CB -0.202 37.746 38.000 -0.086 0.000 1.067 157 I HN -0.067 nan 8.210 nan 0.000 0.413 158 T N -1.028 113.464 114.554 -0.104 0.000 2.720 158 T HA -0.305 4.045 4.350 0.000 0.000 0.268 158 T C 1.874 176.509 174.700 -0.108 0.000 1.037 158 T CA 1.972 63.944 62.100 -0.214 0.000 1.144 158 T CB -0.416 68.157 68.868 -0.493 0.000 0.864 158 T HN 0.457 nan 8.240 nan 0.000 0.444 159 H N 1.013 120.074 119.070 -0.015 0.000 2.457 159 H HA 0.108 4.664 4.556 0.000 0.000 0.294 159 H C 2.286 177.640 175.328 0.043 0.000 1.064 159 H CA 1.286 57.416 56.048 0.137 0.000 1.330 159 H CB -0.095 29.780 29.762 0.187 0.000 1.395 159 H HN 0.195 nan 8.280 nan 0.000 0.541 160 N N -0.247 118.451 118.700 -0.003 0.000 2.354 160 N HA -0.068 4.672 4.740 0.000 0.000 0.179 160 N C 1.722 177.181 175.510 -0.084 0.000 1.021 160 N CA 0.551 53.565 53.050 -0.059 0.000 0.887 160 N CB 0.221 38.707 38.487 -0.002 0.000 0.974 160 N HN 0.387 nan 8.380 nan 0.000 0.437 161 L N 0.318 121.495 121.223 -0.077 0.000 2.027 161 L HA -0.159 4.181 4.340 0.000 0.000 0.206 161 L C 2.009 178.842 176.870 -0.062 0.000 1.074 161 L CA 0.808 55.614 54.840 -0.058 0.000 0.745 161 L CB -0.259 41.762 42.059 -0.065 0.000 0.898 161 L HN 0.120 nan 8.230 nan 0.000 0.433 162 L N -0.927 120.234 121.223 -0.104 0.000 2.109 162 L HA -0.112 4.229 4.340 0.000 0.000 0.207 162 L C 2.771 179.561 176.870 -0.135 0.000 1.086 162 L CA 1.690 56.468 54.840 -0.103 0.000 0.760 162 L CB -0.900 41.114 42.059 -0.076 0.000 0.910 162 L HN 0.219 nan 8.230 nan 0.000 0.437 163 S N -1.256 114.292 115.700 -0.253 0.000 2.362 163 S HA -0.159 4.312 4.470 0.000 0.000 0.221 163 S C 1.733 176.268 174.600 -0.107 0.000 1.032 163 S CA 1.674 59.725 58.200 -0.249 0.000 0.973 163 S CB 0.017 62.925 63.200 -0.488 0.000 0.849 163 S HN 0.558 nan 8.310 nan 0.000 0.465 164 D N -0.940 119.411 120.400 -0.082 0.000 2.615 164 D HA 0.112 4.752 4.640 0.000 0.000 0.259 164 D C 1.870 178.185 176.300 0.025 0.000 0.999 164 D CA 1.116 55.103 54.000 -0.022 0.000 0.938 164 D CB -0.192 40.593 40.800 -0.024 0.000 1.121 164 D HN 0.368 nan 8.370 nan 0.000 0.487 165 T N -0.629 113.941 114.554 0.027 0.000 2.821 165 T HA -0.128 4.222 4.350 0.000 0.000 0.267 165 T C 2.029 176.838 174.700 0.183 0.000 1.046 165 T CA 0.988 63.147 62.100 0.099 0.000 1.139 165 T CB -0.599 68.302 68.868 0.056 0.000 0.871 165 T HN 0.309 nan 8.240 nan 0.000 0.454 166 C N 1.507 120.881 119.300 0.123 0.000 2.486 166 C HA 0.103 4.563 4.460 0.000 0.000 0.279 166 C C -0.442 174.652 174.990 0.175 0.000 1.302 166 C CA 0.065 59.187 59.018 0.173 0.000 1.720 166 C CB -1.121 26.692 27.740 0.121 0.000 2.030 166 C HN 0.390 nan 8.230 nan 0.000 0.490 167 P HA -0.080 nan 4.420 nan 0.000 0.216 167 P C 1.531 178.893 177.300 0.102 0.000 1.153 167 P CA 1.476 64.630 63.100 0.090 0.000 0.848 167 P CB -0.197 31.537 31.700 0.058 0.000 0.787 168 R N -1.850 118.740 120.500 0.150 0.000 2.096 168 R HA -0.115 4.225 4.340 0.000 0.000 0.235 168 R C 2.221 178.648 176.300 0.211 0.000 1.127 168 R CA 1.151 57.370 56.100 0.197 0.000 0.968 168 R CB -0.981 29.478 30.300 0.264 0.000 0.861 168 R HN 0.200 nan 8.270 nan 0.000 0.440 169 F N 1.367 121.323 119.950 0.010 0.000 2.113 169 F HA -0.124 4.403 4.527 0.000 0.000 0.297 169 F C 2.038 177.682 175.800 -0.260 0.000 1.103 169 F CA 1.121 58.917 58.000 -0.339 0.000 1.248 169 F CB -0.334 38.391 39.000 -0.458 0.000 0.999 169 F HN -0.113 nan 8.300 nan 0.000 0.475 170 I N -0.370 120.011 120.570 -0.315 0.000 2.315 170 I HA -0.253 3.917 4.170 0.000 0.000 0.248 170 I C 2.057 178.030 176.117 -0.241 0.000 1.117 170 I CA 1.110 62.190 61.300 -0.366 0.000 1.404 170 I CB -0.178 37.796 38.000 -0.044 0.000 1.071 170 I HN 0.178 nan 8.210 nan 0.000 0.419 171 L N 0.215 121.364 121.223 -0.123 0.000 2.093 171 L HA -0.104 4.236 4.340 0.000 0.000 0.208 171 L C 2.556 179.364 176.870 -0.103 0.000 1.085 171 L CA 1.383 56.178 54.840 -0.076 0.000 0.755 171 L CB -1.146 40.904 42.059 -0.015 0.000 0.904 171 L HN 0.347 nan 8.230 nan 0.000 0.435 172 G N 0.043 108.762 108.800 -0.135 0.000 2.403 172 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 172 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 172 G C 1.594 176.386 174.900 -0.180 0.000 1.154 172 G CA 0.494 45.530 45.100 -0.106 0.000 0.784 172 G HN 0.215 nan 8.290 nan 0.000 0.538 173 L N 0.270 121.246 121.223 -0.412 0.000 2.017 173 L HA 0.119 4.459 4.340 0.000 0.000 0.208 173 L C 2.678 179.446 176.870 -0.169 0.000 1.073 173 L CA 1.347 55.978 54.840 -0.349 0.000 0.745 173 L CB -0.251 41.365 42.059 -0.739 0.000 0.894 173 L HN 0.174 nan 8.230 nan 0.000 0.432 174 L N -0.431 120.679 121.223 -0.189 0.000 2.056 174 L HA -0.190 4.150 4.340 0.000 0.000 0.207 174 L C 2.388 179.164 176.870 -0.157 0.000 1.078 174 L CA 1.688 56.436 54.840 -0.153 0.000 0.749 174 L CB -0.846 41.154 42.059 -0.098 0.000 0.901 174 L HN 0.499 nan 8.230 nan 0.000 0.433 175 D N 0.481 120.813 120.400 -0.113 0.000 2.149 175 D HA -0.160 4.481 4.640 0.000 0.000 0.201 175 D C 2.008 178.249 176.300 -0.098 0.000 0.972 175 D CA 1.263 55.209 54.000 -0.089 0.000 0.835 175 D CB 0.402 41.173 40.800 -0.049 0.000 0.966 175 D HN 0.256 nan 8.370 nan 0.000 0.476 176 A N 0.474 123.250 122.820 -0.074 0.000 2.015 176 A HA 0.070 4.390 4.320 0.000 0.000 0.219 176 A C 2.245 179.730 177.584 -0.166 0.000 1.163 176 A CA 1.582 53.605 52.037 -0.023 0.000 0.646 176 A CB -0.680 18.383 19.000 0.104 0.000 0.806 176 A HN 0.375 nan 8.150 nan 0.000 0.448 177 G N -1.009 107.532 108.800 -0.432 0.000 3.189 177 G HA2 0.068 4.028 3.960 0.000 0.000 0.225 177 G HA3 0.068 4.028 3.960 0.000 0.000 0.225 177 G C 1.173 175.622 174.900 -0.750 0.000 1.159 177 G CA 0.556 44.937 45.100 -1.198 0.000 0.763 177 G HN 0.505 nan 8.290 nan 0.000 0.549 178 K N 0.832 120.998 120.400 -0.390 0.000 2.044 178 K HA -0.292 4.028 4.320 0.000 0.000 0.224 178 K C 2.512 178.983 176.600 -0.215 0.000 1.056 178 K CA 1.952 58.098 56.287 -0.236 0.000 0.962 178 K CB -0.325 32.090 32.500 -0.141 0.000 0.730 178 K HN 0.249 nan 8.250 nan 0.000 0.453 179 A N 0.049 122.752 122.820 -0.195 0.000 2.168 179 A HA -0.155 4.165 4.320 0.000 0.000 0.215 179 A C 1.965 179.486 177.584 -0.106 0.000 1.152 179 A CA 1.300 53.269 52.037 -0.113 0.000 0.716 179 A CB -0.551 18.414 19.000 -0.059 0.000 0.794 179 A HN 0.597 nan 8.150 nan 0.000 0.465 180 H N -0.457 118.409 119.070 -0.340 0.000 2.418 180 H HA 0.168 4.724 4.556 0.000 0.000 0.300 180 H C 1.633 176.797 175.328 -0.273 0.000 1.041 180 H CA 1.001 56.854 56.048 -0.325 0.000 1.364 180 H CB 0.107 29.598 29.762 -0.453 0.000 1.439 180 H HN 0.421 nan 8.280 nan 0.000 0.540 181 L N 0.458 121.458 121.223 -0.372 0.000 2.240 181 L HA -0.045 4.295 4.340 0.000 0.000 0.211 181 L C 1.965 178.842 176.870 0.013 0.000 1.106 181 L CA 0.732 55.461 54.840 -0.185 0.000 0.793 181 L CB -0.141 41.817 42.059 -0.168 0.000 0.927 181 L HN 0.217 nan 8.230 nan 0.000 0.446 182 Q N 0.522 120.295 119.800 -0.044 0.000 2.320 182 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 182 Q C 0.452 176.482 176.000 0.051 0.000 0.910 182 Q CA -0.217 55.591 55.803 0.009 0.000 0.946 182 Q CB 0.256 28.977 28.738 -0.029 0.000 1.062 182 Q HN 0.455 nan 8.270 nan 0.000 0.503 183 R N 0.135 120.673 120.500 0.063 0.000 2.637 183 R HA 0.187 4.527 4.340 0.000 0.000 0.269 183 R C -0.320 176.109 176.300 0.215 0.000 1.089 183 R CA -0.151 55.995 56.100 0.077 0.000 1.177 183 R CB 0.670 30.959 30.300 -0.018 0.000 1.091 183 R HN -0.133 nan 8.270 nan 0.000 0.540 184 Q N 1.269 121.177 119.800 0.180 0.000 2.321 184 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 184 Q C -1.446 174.686 176.000 0.220 0.000 1.032 184 Q CA -0.861 55.081 55.803 0.232 0.000 0.784 184 Q CB 2.648 31.480 28.738 0.158 0.000 1.264 184 Q HN 0.501 nan 8.270 nan 0.000 0.448 185 V N 2.765 122.847 119.914 0.280 0.000 2.525 185 V HA 0.347 4.467 4.120 0.000 0.000 0.299 185 V C -0.306 175.880 176.094 0.153 0.000 1.034 185 V CA -0.953 61.465 62.300 0.197 0.000 0.863 185 V CB 1.977 33.913 31.823 0.188 0.000 0.999 185 V HN 0.559 nan 8.190 nan 0.000 0.423 186 K N 5.947 126.412 120.400 0.108 0.000 2.322 186 K HA 0.395 4.715 4.320 0.000 0.000 0.283 186 K C -2.356 174.283 176.600 0.066 0.000 1.042 186 K CA -1.289 55.036 56.287 0.064 0.000 0.958 186 K CB 0.844 33.388 32.500 0.074 0.000 0.984 186 K HN 0.422 nan 8.250 nan 0.000 0.473 187 P HA 0.013 nan 4.420 nan 0.000 0.274 187 P C -0.916 176.461 177.300 0.129 0.000 1.246 187 P CA -0.367 62.810 63.100 0.128 0.000 0.795 187 P CB 0.654 32.403 31.700 0.081 0.000 1.006 188 E N 0.200 120.519 120.200 0.199 0.000 2.264 188 E HA 0.756 5.106 4.350 0.000 0.000 0.260 188 E C -1.422 175.346 176.600 0.280 0.000 0.961 188 E CA -1.343 55.186 56.400 0.215 0.000 0.834 188 E CB 1.872 31.705 29.700 0.223 0.000 1.230 188 E HN 0.458 nan 8.360 nan 0.000 0.412 189 A N 0.970 123.966 122.820 0.294 0.000 2.587 189 A HA 0.743 5.063 4.320 0.000 0.000 0.293 189 A C -2.012 175.821 177.584 0.415 0.000 1.087 189 A CA -0.658 51.527 52.037 0.248 0.000 0.692 189 A CB 0.882 19.901 19.000 0.031 0.000 1.291 189 A HN 0.846 nan 8.150 nan 0.000 0.407 190 W N 0.121 121.472 121.300 0.086 0.000 3.059 190 W HA 0.694 5.354 4.660 0.000 0.000 0.329 190 W C -2.535 174.101 176.519 0.195 0.000 1.246 190 W CA -0.952 56.451 57.345 0.096 0.000 1.190 190 W CB 0.552 30.046 29.460 0.058 0.000 1.423 190 W HN 0.588 nan 8.180 nan 0.000 0.571 191 L N 3.470 124.887 121.223 0.322 0.000 2.342 191 L HA 0.890 5.230 4.340 0.000 0.000 0.271 191 L C 0.171 177.289 176.870 0.413 0.000 1.008 191 L CA -1.003 54.044 54.840 0.345 0.000 0.818 191 L CB 1.842 44.141 42.059 0.400 0.000 1.296 191 L HN 0.711 nan 8.230 nan 0.000 0.427 192 S N -1.130 114.853 115.700 0.471 0.000 2.588 192 S HA 0.445 4.915 4.470 0.000 0.000 0.269 192 S C -1.085 173.758 174.600 0.406 0.000 1.157 192 S CA -1.024 57.431 58.200 0.425 0.000 0.824 192 S CB 1.461 64.944 63.200 0.471 0.000 1.126 192 S HN 0.565 nan 8.310 nan 0.000 0.464 193 H N 0.537 119.860 119.070 0.421 0.000 2.764 193 H HA 0.417 4.973 4.556 0.000 0.000 0.341 193 H C 1.015 176.465 175.328 0.204 0.000 1.072 193 H CA 0.722 56.965 56.048 0.325 0.000 1.444 193 H CB 0.908 30.833 29.762 0.271 0.000 1.458 193 H HN 0.888 nan 8.280 nan 0.000 0.572 194 G N 2.797 111.728 108.800 0.217 0.000 2.642 194 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 194 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 194 G C -2.382 172.588 174.900 0.117 0.000 1.345 194 G CA -1.306 43.876 45.100 0.137 0.000 1.043 194 G HN 0.368 nan 8.290 nan 0.000 0.528 195 P HA 0.235 nan 4.420 nan 0.000 0.271 195 P C -0.155 177.166 177.300 0.035 0.000 1.216 195 P CA -0.206 62.926 63.100 0.053 0.000 0.771 195 P CB 1.226 32.949 31.700 0.037 0.000 0.864 196 S N 3.366 119.089 115.700 0.039 0.000 2.488 196 S HA 0.174 4.644 4.470 0.000 0.000 0.278 196 S C -1.275 173.330 174.600 0.009 0.000 1.259 196 S CA -0.999 57.221 58.200 0.033 0.000 1.061 196 S CB -0.335 62.891 63.200 0.043 0.000 0.910 196 S HN 0.256 nan 8.310 nan 0.000 0.491 197 P HA 0.252 nan 4.420 nan 0.000 0.234 197 P C 0.414 177.677 177.300 -0.061 0.000 1.167 197 P CA 0.491 63.559 63.100 -0.053 0.000 0.763 197 P CB -0.197 31.441 31.700 -0.103 0.000 0.835 198 G N -0.971 107.824 108.800 -0.009 0.000 2.350 198 G HA2 0.178 4.138 3.960 0.000 0.000 0.304 198 G HA3 0.178 4.138 3.960 0.000 0.000 0.304 198 G C -3.366 171.590 174.900 0.092 0.000 1.421 198 G CA -1.013 44.092 45.100 0.009 0.000 0.934 198 G HN -0.317 nan 8.290 nan 0.000 0.632 199 P HA 0.320 nan 4.420 nan 0.000 0.265 199 P C 1.217 178.607 177.300 0.150 0.000 1.187 199 P CA 1.819 64.973 63.100 0.090 0.000 0.766 199 P CB 0.812 32.545 31.700 0.056 0.000 0.820 200 G N 1.132 109.966 108.800 0.056 0.000 2.212 200 G HA2 -0.217 3.743 3.960 0.000 0.000 0.266 200 G HA3 -0.217 3.743 3.960 0.000 0.000 0.266 200 G C -0.069 174.679 174.900 -0.254 0.000 0.978 200 G CA 0.350 45.407 45.100 -0.071 0.000 0.632 200 G HN 0.747 nan 8.290 nan 0.000 0.537 201 H N -0.899 118.158 119.070 -0.021 0.000 2.747 201 H HA 0.800 5.356 4.556 0.000 0.000 0.371 201 H C 0.315 175.621 175.328 -0.037 0.000 1.161 201 H CA -0.703 55.321 56.048 -0.041 0.000 1.167 201 H CB 1.571 31.301 29.762 -0.053 0.000 1.732 201 H HN 0.236 nan 8.280 nan 0.000 0.544 202 L N 0.713 121.965 121.223 0.049 0.000 2.279 202 L HA 0.529 4.869 4.340 0.000 0.000 0.262 202 L C -0.489 176.332 176.870 -0.081 0.000 1.019 202 L CA -0.995 53.845 54.840 0.001 0.000 0.823 202 L CB 1.931 43.970 42.059 -0.035 0.000 1.358 202 L HN 0.460 nan 8.230 nan 0.000 0.432 203 Q N 1.413 121.160 119.800 -0.088 0.000 2.325 203 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 203 Q C -1.767 174.068 176.000 -0.274 0.000 1.020 203 Q CA -0.822 54.875 55.803 -0.177 0.000 0.785 203 Q CB 1.811 30.497 28.738 -0.088 0.000 1.259 203 Q HN 0.367 nan 8.270 nan 0.000 0.452 204 L N 4.036 124.933 121.223 -0.543 0.000 2.292 204 L HA 0.470 4.810 4.340 0.000 0.000 0.284 204 L C -0.638 176.055 176.870 -0.296 0.000 1.065 204 L CA -0.301 54.116 54.840 -0.706 0.000 0.806 204 L CB 1.660 42.838 42.059 -1.467 0.000 1.175 204 L HN 0.430 nan 8.230 nan 0.000 0.431 205 V N 2.001 121.932 119.914 0.028 0.000 2.555 205 V HA 0.508 4.628 4.120 0.000 0.000 0.302 205 V C -0.527 175.697 176.094 0.215 0.000 1.038 205 V CA -0.717 61.638 62.300 0.091 0.000 0.887 205 V CB 1.990 33.806 31.823 -0.012 0.000 0.991 205 V HN 0.886 nan 8.190 nan 0.000 0.434 206 c N 5.516 124.140 118.600 0.040 0.000 2.383 206 c HA 0.547 5.117 4.570 0.000 0.000 0.330 206 c C -0.284 173.556 174.090 -0.418 0.000 1.168 206 c CA -0.433 55.823 56.329 -0.122 0.000 1.374 206 c CB -0.291 42.051 42.510 -0.279 0.000 2.014 206 c HN 0.971 nan 8.230 nan 0.000 0.439 207 H N 4.204 122.918 119.070 -0.594 0.000 2.527 207 H HA 0.510 5.066 4.556 0.000 0.000 0.321 207 H C -0.475 174.426 175.328 -0.712 0.000 1.087 207 H CA -0.206 55.316 56.048 -0.877 0.000 1.337 207 H CB 1.697 30.419 29.762 -1.734 0.000 1.440 207 H HN 0.522 nan 8.280 nan 0.000 0.490 208 V N 3.026 122.697 119.914 -0.405 0.000 2.487 208 V HA 0.329 4.449 4.120 0.000 0.000 0.298 208 V C -0.020 176.155 176.094 0.135 0.000 1.028 208 V CA -0.625 61.600 62.300 -0.125 0.000 0.860 208 V CB 1.567 33.291 31.823 -0.164 0.000 0.991 208 V HN 0.914 nan 8.190 nan 0.000 0.427 209 S N 2.515 118.436 115.700 0.369 0.000 2.556 209 S HA 0.774 5.244 4.470 0.000 0.000 0.271 209 S C 0.356 175.203 174.600 0.412 0.000 1.135 209 S CA 0.303 58.801 58.200 0.497 0.000 0.858 209 S CB 1.919 65.540 63.200 0.701 0.000 1.114 209 S HN 2.391 nan 8.310 nan 0.000 0.468 210 G N 0.958 109.912 108.800 0.257 0.000 2.136 210 G HA2 -0.156 3.804 3.960 0.000 0.000 0.242 210 G HA3 -0.156 3.804 3.960 0.000 0.000 0.242 210 G C -0.235 174.763 174.900 0.165 0.000 0.989 210 G CA 0.285 45.482 45.100 0.162 0.000 0.682 210 G HN 1.716 nan 8.290 nan 0.000 0.522 211 F N -0.788 119.248 119.950 0.144 0.000 2.379 211 F HA 0.839 5.366 4.527 0.000 0.000 0.332 211 F C -0.192 175.805 175.800 0.329 0.000 1.096 211 F CA -2.621 55.412 58.000 0.056 0.000 1.105 211 F CB 0.986 39.848 39.000 -0.230 0.000 1.189 211 F HN 0.173 nan 8.300 nan 0.000 0.515 212 Y N 3.443 123.943 120.300 0.334 0.000 2.390 212 Y HA 0.486 5.036 4.550 0.000 0.000 0.324 212 Y C -2.952 173.194 175.900 0.410 0.000 1.151 212 Y CA -2.401 55.924 58.100 0.375 0.000 1.053 212 Y CB 2.204 40.769 38.460 0.175 0.000 1.277 212 Y HN 0.442 nan 8.280 nan 0.000 0.432 213 P HA 0.217 nan 4.420 nan 0.000 0.318 213 P C 0.247 177.568 177.300 0.035 0.000 1.309 213 P CA -0.192 62.512 63.100 -0.661 0.000 0.736 213 P CB 1.057 32.465 31.700 -0.486 0.000 1.440 214 K N -0.711 119.639 120.400 -0.083 0.000 2.098 214 K HA 0.071 4.391 4.320 0.000 0.000 0.203 214 K C -1.291 175.351 176.600 0.071 0.000 1.051 214 K CA 0.613 56.859 56.287 -0.069 0.000 0.957 214 K CB -1.571 30.698 32.500 -0.385 0.000 0.738 214 K HN 0.406 nan 8.250 nan 0.000 0.447 215 P HA -0.047 nan 4.420 nan 0.000 0.261 215 P C -0.938 176.342 177.300 -0.033 0.000 1.203 215 P CA 0.333 63.406 63.100 -0.045 0.000 0.767 215 P CB 0.924 32.565 31.700 -0.098 0.000 0.785 216 V N 4.952 124.850 119.914 -0.027 0.000 3.130 216 V HA 0.752 4.872 4.120 0.000 0.000 0.310 216 V C -1.976 174.127 176.094 0.015 0.000 1.158 216 V CA -0.910 61.350 62.300 -0.067 0.000 1.029 216 V CB 2.428 33.998 31.823 -0.422 0.000 1.057 216 V HN 0.600 nan 8.190 nan 0.000 0.436 217 W N 4.114 125.303 121.300 -0.184 0.000 2.900 217 W HA 0.748 5.408 4.660 0.000 0.000 0.336 217 W C -1.945 174.465 176.519 -0.181 0.000 1.064 217 W CA -0.589 56.663 57.345 -0.156 0.000 1.237 217 W CB 1.806 31.192 29.460 -0.124 0.000 1.391 217 W HN 0.561 nan 8.180 nan 0.000 0.468 218 V N 8.869 128.526 119.914 -0.429 0.000 2.733 218 V HA 0.756 4.877 4.120 0.000 0.000 0.306 218 V C -1.674 173.968 176.094 -0.753 0.000 1.084 218 V CA -0.644 61.378 62.300 -0.462 0.000 0.905 218 V CB 1.945 33.565 31.823 -0.339 0.000 1.010 218 V HN 0.649 nan 8.190 nan 0.000 0.424 219 M N 6.588 125.747 119.600 -0.736 0.000 2.421 219 M HA 0.606 5.086 4.480 0.000 0.000 0.287 219 M C -1.918 174.144 176.300 -0.397 0.000 1.183 219 M CA -0.132 54.798 55.300 -0.618 0.000 0.916 219 M CB 2.336 34.393 32.600 -0.904 0.000 1.701 219 M HN 0.683 nan 8.290 nan 0.000 0.470 220 W N 5.515 126.684 121.300 -0.218 0.000 2.218 220 W HA 0.573 5.233 4.660 0.000 0.000 0.326 220 W C -0.504 175.960 176.519 -0.093 0.000 1.276 220 W CA -0.204 57.056 57.345 -0.143 0.000 1.210 220 W CB 0.820 30.189 29.460 -0.152 0.000 1.143 220 W HN 0.324 nan 8.180 nan 0.000 0.563 221 M N 2.991 122.704 119.600 0.189 0.000 2.501 221 M HA 0.359 4.839 4.480 0.000 0.000 0.293 221 M C -0.793 175.594 176.300 0.146 0.000 1.192 221 M CA -1.154 54.222 55.300 0.126 0.000 0.886 221 M CB 2.420 35.071 32.600 0.085 0.000 1.710 221 M HN 0.429 nan 8.290 nan 0.000 0.457 222 R N 0.579 121.145 120.500 0.111 0.000 2.352 222 R HA 0.528 4.868 4.340 0.000 0.000 0.304 222 R C 0.643 177.000 176.300 0.095 0.000 1.104 222 R CA 0.723 56.887 56.100 0.106 0.000 0.991 222 R CB 0.478 30.824 30.300 0.077 0.000 1.140 222 R HN 1.002 nan 8.270 nan 0.000 0.540 223 G N 2.886 111.755 108.800 0.114 0.000 2.596 223 G HA2 -0.366 3.594 3.960 0.000 0.000 0.304 223 G HA3 -0.366 3.594 3.960 0.000 0.000 0.304 223 G C 0.473 175.426 174.900 0.088 0.000 1.189 223 G CA 0.372 45.533 45.100 0.101 0.000 0.986 223 G HN 0.618 nan 8.290 nan 0.000 0.548 224 E N 1.423 121.665 120.200 0.070 0.000 2.478 224 E HA 0.048 4.398 4.350 0.000 0.000 0.194 224 E C 1.429 178.069 176.600 0.067 0.000 1.045 224 E CA 0.307 56.745 56.400 0.063 0.000 0.868 224 E CB 0.265 29.992 29.700 0.045 0.000 0.885 224 E HN 0.585 nan 8.360 nan 0.000 0.505 225 Q N 1.972 121.812 119.800 0.066 0.000 2.322 225 Q HA 0.068 4.408 4.340 0.000 0.000 0.256 225 Q C -0.596 175.445 176.000 0.069 0.000 0.960 225 Q CA -0.130 55.709 55.803 0.060 0.000 0.934 225 Q CB 0.646 29.413 28.738 0.047 0.000 1.200 225 Q HN 0.109 nan 8.270 nan 0.000 0.435 226 E N 3.233 123.476 120.200 0.072 0.000 2.360 226 E HA 0.044 4.394 4.350 0.000 0.000 0.269 226 E C -0.566 176.059 176.600 0.041 0.000 1.022 226 E CA -0.209 56.231 56.400 0.067 0.000 0.887 226 E CB 0.675 30.419 29.700 0.073 0.000 0.990 226 E HN 0.417 nan 8.360 nan 0.000 0.426 227 Q N 2.546 122.372 119.800 0.042 0.000 2.349 227 Q HA 0.056 4.396 4.340 0.000 0.000 0.254 227 Q C 0.303 176.299 176.000 -0.006 0.000 0.980 227 Q CA 0.098 55.915 55.803 0.024 0.000 0.924 227 Q CB 1.062 29.827 28.738 0.045 0.000 1.209 227 Q HN 0.555 nan 8.270 nan 0.000 0.445 228 Q N 0.859 120.648 119.800 -0.018 0.000 2.482 228 Q HA 0.034 4.374 4.340 0.000 0.000 0.209 228 Q C 1.356 177.329 176.000 -0.046 0.000 0.961 228 Q CA 0.556 56.340 55.803 -0.032 0.000 0.945 228 Q CB 0.333 29.057 28.738 -0.024 0.000 1.012 228 Q HN 0.769 nan 8.270 nan 0.000 0.515 229 G N 0.446 109.214 108.800 -0.054 0.000 2.920 229 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 229 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 229 G C 0.386 175.236 174.900 -0.083 0.000 1.159 229 G CA -0.105 44.950 45.100 -0.075 0.000 0.784 229 G HN 0.120 nan 8.290 nan 0.000 0.535 230 T N 1.004 115.525 114.554 -0.055 0.000 2.793 230 T HA 0.208 4.558 4.350 0.000 0.000 0.289 230 T C -0.000 174.664 174.700 -0.059 0.000 0.956 230 T CA 0.455 62.542 62.100 -0.022 0.000 1.177 230 T CB 0.910 69.775 68.868 -0.005 0.000 0.897 230 T HN 0.373 nan 8.240 nan 0.000 0.533 231 Q N 3.609 123.375 119.800 -0.057 0.000 2.341 231 Q HA 0.404 4.744 4.340 0.000 0.000 0.268 231 Q C -0.264 175.695 176.000 -0.069 0.000 1.013 231 Q CA -1.109 54.654 55.803 -0.068 0.000 0.798 231 Q CB 0.865 29.563 28.738 -0.067 0.000 1.253 231 Q HN 0.707 nan 8.270 nan 0.000 0.457 232 R N 1.969 122.417 120.500 -0.086 0.000 2.486 232 R HA 0.746 5.086 4.340 0.000 0.000 0.286 232 R C 0.158 176.417 176.300 -0.067 0.000 0.999 232 R CA -0.475 55.568 56.100 -0.094 0.000 0.993 232 R CB 1.100 31.323 30.300 -0.129 0.000 1.084 232 R HN 0.524 nan 8.270 nan 0.000 0.487 233 G N 0.622 109.388 108.800 -0.057 0.000 2.543 233 G HA2 0.168 4.128 3.960 0.000 0.000 0.267 233 G HA3 0.168 4.128 3.960 0.000 0.000 0.267 233 G C -0.812 174.085 174.900 -0.005 0.000 1.406 233 G CA -0.808 44.278 45.100 -0.022 0.000 1.048 233 G HN 0.660 nan 8.290 nan 0.000 0.548 234 D N -0.262 120.156 120.400 0.030 0.000 2.362 234 D HA 0.193 4.833 4.640 0.000 0.000 0.242 234 D C 0.428 176.779 176.300 0.086 0.000 1.132 234 D CA 0.259 54.288 54.000 0.048 0.000 0.907 234 D CB 1.326 42.169 40.800 0.073 0.000 1.195 234 D HN 0.086 nan 8.370 nan 0.000 0.429 235 I N 2.152 122.760 120.570 0.064 0.000 2.352 235 I HA 0.148 4.318 4.170 0.000 0.000 0.290 235 I C 0.102 176.361 176.117 0.236 0.000 1.036 235 I CA -0.276 61.092 61.300 0.113 0.000 1.336 235 I CB 0.297 38.256 38.000 -0.067 0.000 1.407 235 I HN 0.040 nan 8.210 nan 0.000 0.497 236 L N 8.309 129.786 121.223 0.424 0.000 2.333 236 L HA 0.612 4.952 4.340 0.000 0.000 0.269 236 L C -2.393 174.790 176.870 0.521 0.000 1.010 236 L CA -1.894 53.206 54.840 0.434 0.000 0.818 236 L CB 2.336 44.608 42.059 0.354 0.000 1.306 236 L HN 0.342 nan 8.230 nan 0.000 0.430 237 P HA 0.251 nan 4.420 nan 0.000 0.282 237 P C -1.294 175.973 177.300 -0.054 0.000 1.259 237 P CA -0.477 62.613 63.100 -0.016 0.000 0.826 237 P CB 1.871 33.559 31.700 -0.021 0.000 1.064 238 S N -0.521 115.071 115.700 -0.180 0.000 2.548 238 S HA 0.588 5.058 4.470 0.000 0.000 0.286 238 S C 1.103 175.634 174.600 -0.115 0.000 1.098 238 S CA -0.243 57.893 58.200 -0.107 0.000 0.930 238 S CB 1.469 64.628 63.200 -0.068 0.000 1.070 238 S HN 0.440 nan 8.310 nan 0.000 0.480 239 A N 1.597 124.377 122.820 -0.065 0.000 2.024 239 A HA -0.105 4.215 4.320 0.000 0.000 0.220 239 A C 1.622 179.178 177.584 -0.047 0.000 1.164 239 A CA 1.960 53.968 52.037 -0.048 0.000 0.643 239 A CB -1.023 17.957 19.000 -0.034 0.000 0.806 239 A HN 0.989 nan 8.150 nan 0.000 0.451 240 D N -2.457 117.913 120.400 -0.051 0.000 2.349 240 D HA 0.268 4.908 4.640 0.000 0.000 0.224 240 D C 1.184 177.462 176.300 -0.037 0.000 1.029 240 D CA 1.120 55.102 54.000 -0.031 0.000 0.879 240 D CB -0.385 40.403 40.800 -0.019 0.000 0.906 240 D HN 0.760 nan 8.370 nan 0.000 0.528 241 G N -0.191 108.544 108.800 -0.109 0.000 2.259 241 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 241 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 241 G C 0.584 175.271 174.900 -0.354 0.000 1.001 241 G CA 0.326 45.327 45.100 -0.164 0.000 0.627 241 G HN 0.775 nan 8.290 nan 0.000 0.501 242 T N -1.914 112.462 114.554 -0.297 0.000 2.824 242 T HA 0.600 4.950 4.350 0.000 0.000 0.277 242 T C 0.137 174.510 174.700 -0.545 0.000 0.975 242 T CA -0.174 61.750 62.100 -0.293 0.000 0.966 242 T CB 1.582 70.405 68.868 -0.074 0.000 1.054 242 T HN 0.444 nan 8.240 nan 0.000 0.533 243 W N -0.634 120.471 121.300 -0.325 0.000 2.736 243 W HA 0.650 5.310 4.660 0.000 0.000 0.355 243 W C -0.931 175.287 176.519 -0.501 0.000 1.102 243 W CA -1.070 55.978 57.345 -0.495 0.000 1.164 243 W CB 1.331 30.306 29.460 -0.808 0.000 1.422 243 W HN 0.805 nan 8.180 nan 0.000 0.572 244 Y N 1.955 122.296 120.300 0.068 0.000 2.534 244 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 244 Y C -1.823 174.262 175.900 0.308 0.000 1.031 244 Y CA -1.363 56.868 58.100 0.219 0.000 1.022 244 Y CB 1.445 40.022 38.460 0.195 0.000 1.292 244 Y HN 0.364 nan 8.280 nan 0.000 0.459 245 L N 5.114 126.135 121.223 -0.337 0.000 2.506 245 L HA 0.693 5.033 4.340 0.000 0.000 0.257 245 L C -1.922 174.625 176.870 -0.539 0.000 0.964 245 L CA -0.657 54.033 54.840 -0.250 0.000 0.836 245 L CB 2.356 44.418 42.059 0.004 0.000 1.384 245 L HN 0.778 nan 8.230 nan 0.000 0.410 246 R N 3.130 123.422 120.500 -0.348 0.000 2.711 246 R HA 0.964 5.304 4.340 0.000 0.000 0.284 246 R C -1.163 175.004 176.300 -0.222 0.000 0.968 246 R CA -0.585 55.294 56.100 -0.368 0.000 0.924 246 R CB 1.924 32.011 30.300 -0.355 0.000 1.162 246 R HN 0.769 nan 8.270 nan 0.000 0.465 247 A N 1.234 123.935 122.820 -0.197 0.000 2.335 247 A HA 0.639 4.959 4.320 0.000 0.000 0.304 247 A C -0.569 177.073 177.584 0.097 0.000 1.118 247 A CA -0.700 51.289 52.037 -0.080 0.000 0.757 247 A CB 1.238 20.152 19.000 -0.143 0.000 1.188 247 A HN 0.763 nan 8.150 nan 0.000 0.460 248 T N -0.419 114.165 114.554 0.050 0.000 2.924 248 T HA 0.781 5.131 4.350 0.000 0.000 0.291 248 T C -0.890 173.699 174.700 -0.184 0.000 1.045 248 T CA -0.738 61.344 62.100 -0.030 0.000 1.015 248 T CB 1.503 70.318 68.868 -0.088 0.000 1.103 248 T HN 1.139 nan 8.240 nan 0.000 0.496 249 L N 0.566 121.521 121.223 -0.446 0.000 2.493 249 L HA 0.549 4.889 4.340 0.000 0.000 0.265 249 L C -1.186 175.412 176.870 -0.453 0.000 0.954 249 L CA -0.442 54.078 54.840 -0.533 0.000 0.844 249 L CB 2.208 43.694 42.059 -0.955 0.000 1.302 249 L HN 0.869 nan 8.230 nan 0.000 0.405 250 E N 3.888 123.911 120.200 -0.295 0.000 2.175 250 E HA 0.676 5.026 4.350 0.000 0.000 0.278 250 E C -1.133 175.360 176.600 -0.178 0.000 0.969 250 E CA -0.685 55.589 56.400 -0.211 0.000 0.796 250 E CB 2.347 31.964 29.700 -0.139 0.000 1.104 250 E HN 0.496 nan 8.360 nan 0.000 0.395 251 V N -0.785 119.037 119.914 -0.152 0.000 2.971 251 V HA 0.801 4.921 4.120 0.000 0.000 0.309 251 V C -0.183 175.871 176.094 -0.067 0.000 1.130 251 V CA -1.199 61.030 62.300 -0.118 0.000 0.964 251 V CB 1.536 33.218 31.823 -0.235 0.000 1.029 251 V HN 0.750 nan 8.190 nan 0.000 0.427 252 A N 2.481 125.231 122.820 -0.116 0.000 2.531 252 A HA 0.642 4.962 4.320 0.000 0.000 0.236 252 A C 1.520 178.976 177.584 -0.214 0.000 1.062 252 A CA 0.423 52.248 52.037 -0.352 0.000 0.760 252 A CB 0.457 19.287 19.000 -0.283 0.000 0.995 252 A HN 2.245 nan 8.150 nan 0.000 0.501 253 A N 2.518 125.215 122.820 -0.205 0.000 1.968 253 A HA 0.209 4.529 4.320 0.000 0.000 0.217 253 A C 2.184 179.738 177.584 -0.051 0.000 1.169 253 A CA 1.706 53.688 52.037 -0.091 0.000 0.638 253 A CB -0.983 17.988 19.000 -0.048 0.000 0.812 253 A HN 1.406 nan 8.150 nan 0.000 0.446 254 G N -0.271 108.488 108.800 -0.068 0.000 2.450 254 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 254 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 254 G C 1.006 175.890 174.900 -0.027 0.000 1.130 254 G CA 0.898 45.976 45.100 -0.037 0.000 0.760 254 G HN 0.642 nan 8.290 nan 0.000 0.557 255 E N 0.079 120.249 120.200 -0.051 0.000 2.511 255 E HA 0.457 4.807 4.350 0.000 0.000 0.214 255 E C 1.403 177.972 176.600 -0.053 0.000 1.062 255 E CA -0.194 56.181 56.400 -0.042 0.000 1.213 255 E CB 0.803 30.471 29.700 -0.054 0.000 1.214 255 E HN 0.351 nan 8.360 nan 0.000 0.441 256 A N 0.513 123.313 122.820 -0.034 0.000 2.252 256 A HA 0.423 4.743 4.320 0.000 0.000 0.213 256 A C 1.223 178.847 177.584 0.066 0.000 1.188 256 A CA -0.028 51.972 52.037 -0.062 0.000 0.863 256 A CB 0.377 19.323 19.000 -0.089 0.000 0.893 256 A HN 0.294 nan 8.150 nan 0.000 0.495 257 A N -0.008 122.873 122.820 0.101 0.000 2.425 257 A HA 0.434 4.754 4.320 0.000 0.000 0.242 257 A C 0.446 178.112 177.584 0.136 0.000 1.077 257 A CA 0.469 52.593 52.037 0.145 0.000 0.781 257 A CB -0.044 19.018 19.000 0.103 0.000 1.020 257 A HN 0.440 nan 8.150 nan 0.000 0.494 258 D N -1.456 119.049 120.400 0.176 0.000 3.090 258 D HA -0.137 4.503 4.640 0.000 0.000 0.215 258 D C -0.349 176.081 176.300 0.217 0.000 1.140 258 D CA 1.212 55.318 54.000 0.176 0.000 0.937 258 D CB -1.813 39.057 40.800 0.117 0.000 1.108 258 D HN 0.495 nan 8.370 nan 0.000 0.420 259 L N 0.444 121.822 121.223 0.258 0.000 2.357 259 L HA 0.501 4.841 4.340 0.000 0.000 0.273 259 L C 0.889 178.001 176.870 0.404 0.000 1.080 259 L CA -0.080 54.936 54.840 0.294 0.000 0.803 259 L CB 1.445 43.618 42.059 0.191 0.000 1.174 259 L HN 0.102 nan 8.230 nan 0.000 0.443 260 S N 0.886 116.782 115.700 0.327 0.000 2.579 260 S HA 0.470 4.940 4.470 0.000 0.000 0.272 260 S C -1.088 173.387 174.600 -0.208 0.000 1.141 260 S CA -0.921 57.312 58.200 0.055 0.000 0.843 260 S CB 1.738 64.846 63.200 -0.154 0.000 1.122 260 S HN 0.661 nan 8.310 nan 0.000 0.468 261 c N 2.167 120.418 118.600 -0.582 0.000 2.322 261 c HA 0.810 5.380 4.570 0.000 0.000 0.324 261 c C -0.065 173.742 174.090 -0.471 0.000 1.284 261 c CA -0.363 55.442 56.329 -0.873 0.000 1.606 261 c CB 0.249 42.018 42.510 -1.236 0.000 2.251 261 c HN 1.028 nan 8.230 nan 0.000 0.502 262 R N 4.706 125.012 120.500 -0.322 0.000 2.562 262 R HA 0.796 5.136 4.340 0.000 0.000 0.298 262 R C -1.804 174.496 176.300 -0.000 0.000 0.961 262 R CA -0.403 55.636 56.100 -0.102 0.000 0.881 262 R CB 1.727 32.066 30.300 0.065 0.000 1.159 262 R HN 0.645 nan 8.270 nan 0.000 0.450 263 V N 4.338 124.257 119.914 0.008 0.000 2.540 263 V HA 0.427 4.547 4.120 0.000 0.000 0.302 263 V C -0.698 175.442 176.094 0.077 0.000 1.035 263 V CA -0.830 61.496 62.300 0.045 0.000 0.873 263 V CB 1.894 33.675 31.823 -0.069 0.000 0.992 263 V HN 0.747 nan 8.190 nan 0.000 0.428 264 K N 3.982 124.469 120.400 0.144 0.000 2.345 264 K HA 0.676 4.996 4.320 0.000 0.000 0.255 264 K C -1.019 175.619 176.600 0.064 0.000 0.934 264 K CA -0.747 55.554 56.287 0.023 0.000 0.801 264 K CB 1.829 34.226 32.500 -0.172 0.000 1.137 264 K HN 0.800 nan 8.250 nan 0.000 0.424 265 H N 0.478 119.506 119.070 -0.069 0.000 3.064 265 H HA 0.049 4.605 4.556 0.000 0.000 0.352 265 H C 0.272 175.578 175.328 -0.038 0.000 1.260 265 H CA -0.211 55.799 56.048 -0.062 0.000 1.160 265 H CB 2.075 31.793 29.762 -0.072 0.000 1.879 265 H HN 0.644 nan 8.280 nan 0.000 0.544 266 S N 1.649 117.070 115.700 -0.466 0.000 2.419 266 S HA -0.188 4.282 4.470 0.000 0.000 0.233 266 S C 1.824 176.434 174.600 0.018 0.000 1.016 266 S CA 1.432 59.505 58.200 -0.213 0.000 0.974 266 S CB -0.374 62.656 63.200 -0.282 0.000 0.786 266 S HN 0.571 nan 8.310 nan 0.000 0.492 267 S N 2.468 118.342 115.700 0.290 0.000 2.402 267 S HA 0.087 4.557 4.470 0.000 0.000 0.229 267 S C 1.749 176.439 174.600 0.151 0.000 1.021 267 S CA 0.867 59.225 58.200 0.263 0.000 0.974 267 S CB -0.894 62.509 63.200 0.338 0.000 0.800 267 S HN 0.547 nan 8.310 nan 0.000 0.484 268 L N 0.880 122.188 121.223 0.141 0.000 2.465 268 L HA 0.145 4.485 4.340 0.000 0.000 0.224 268 L C 0.597 177.490 176.870 0.038 0.000 1.145 268 L CA 0.576 55.462 54.840 0.077 0.000 0.834 268 L CB -0.854 41.243 42.059 0.064 0.000 0.944 268 L HN 0.321 nan 8.230 nan 0.000 0.451 269 E N -0.487 119.728 120.200 0.026 0.000 2.513 269 E HA -0.279 4.071 4.350 0.000 0.000 0.257 269 E C 1.122 177.717 176.600 -0.009 0.000 1.098 269 E CA 0.141 56.545 56.400 0.007 0.000 0.752 269 E CB -1.575 28.134 29.700 0.015 0.000 1.324 269 E HN 0.678 nan 8.360 nan 0.000 0.403 270 G N -0.517 108.270 108.800 -0.023 0.000 2.358 270 G HA2 -0.332 3.628 3.960 0.000 0.000 0.224 270 G HA3 -0.332 3.628 3.960 0.000 0.000 0.224 270 G C 0.125 175.006 174.900 -0.031 0.000 1.073 270 G CA 0.120 45.198 45.100 -0.037 0.000 0.635 270 G HN 0.187 nan 8.290 nan 0.000 0.509 271 Q N 2.720 122.513 119.800 -0.012 0.000 2.348 271 Q HA 0.290 4.630 4.340 0.000 0.000 0.251 271 Q C -0.471 175.525 176.000 -0.007 0.000 1.113 271 Q CA 0.151 55.951 55.803 -0.005 0.000 0.902 271 Q CB 0.574 29.317 28.738 0.009 0.000 1.333 271 Q HN 0.531 nan 8.270 nan 0.000 0.457 272 D N 1.988 122.375 120.400 -0.021 0.000 2.399 272 D HA 0.118 4.758 4.640 0.000 0.000 0.241 272 D C 0.573 176.867 176.300 -0.011 0.000 1.133 272 D CA 0.070 54.056 54.000 -0.023 0.000 0.890 272 D CB 1.096 41.870 40.800 -0.043 0.000 1.201 272 D HN 0.373 nan 8.370 nan 0.000 0.432 273 I N 1.242 121.804 120.570 -0.014 0.000 2.496 273 I HA 0.098 4.268 4.170 0.000 0.000 0.285 273 I C -0.131 175.946 176.117 -0.068 0.000 1.080 273 I CA -0.247 61.038 61.300 -0.025 0.000 1.404 273 I CB 0.800 38.786 38.000 -0.023 0.000 1.403 273 I HN -0.101 nan 8.210 nan 0.000 0.539 274 V N 7.521 127.380 119.914 -0.093 0.000 2.524 274 V HA 0.356 4.476 4.120 0.000 0.000 0.297 274 V C -0.534 175.361 176.094 -0.332 0.000 1.035 274 V CA -0.621 61.544 62.300 -0.226 0.000 0.867 274 V CB 1.829 33.524 31.823 -0.213 0.000 1.004 274 V HN 0.332 nan 8.190 nan 0.000 0.426 275 L N 4.991 125.979 121.223 -0.393 0.000 2.325 275 L HA 0.622 4.963 4.340 0.000 0.000 0.278 275 L C -0.659 175.947 176.870 -0.440 0.000 1.023 275 L CA -0.857 53.802 54.840 -0.302 0.000 0.811 275 L CB 1.322 43.306 42.059 -0.125 0.000 1.249 275 L HN 0.507 nan 8.230 nan 0.000 0.431 276 Y N 1.502 121.859 120.300 0.094 0.000 2.341 276 Y HA 0.280 4.830 4.550 0.000 0.000 0.337 276 Y C 0.295 176.326 175.900 0.217 0.000 1.014 276 Y CA -0.412 57.780 58.100 0.153 0.000 1.111 276 Y CB 1.497 40.020 38.460 0.105 0.000 1.194 276 Y HN 0.551 nan 8.280 nan 0.000 0.462 277 W N 0.000 121.454 121.300 0.257 0.000 2.388 277 W HA 0.000 4.660 4.660 0.000 0.000 0.303 277 W CA 0.000 57.469 57.345 0.207 0.000 1.226 277 W CB 0.000 29.593 29.460 0.222 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535