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 2qik_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSLLFVYGTL RKHEKNHHLL AQSACINEQA RTKGSLFAAX XXGPTVVFND DATA SEQUENCE EDEGYIYGEV YEADELCIHK LDQFFQGYHK QTVFVETDVG IKIALIYFXN DATA SEQUENCE XXXXXXFTKI SSGDWKEHQX ISKSKNPIYY FAYGSCXDNA RFQKAGVDHY DATA SEQUENCE FQDPVGRAVL KGYTTRFTLK REDGSRADXL EDGGTTEGVL YRIPYSALSY DATA SEQUENCE LYKREGVESL TYRPAFVDVE AGGRHYKDCL TFLVLQKEAE IAPPQHYQIE DATA SEQUENCE IERGAELYLS PEFTEKLKRH XNSLPKG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.512 175.510 0.003 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 S N 1.113 116.818 115.700 0.009 0.000 2.538 3 S HA 0.479 4.947 4.470 -0.003 0.000 0.288 3 S C -0.468 174.155 174.600 0.038 0.000 1.108 3 S CA -0.692 57.516 58.200 0.013 0.000 0.971 3 S CB 1.271 64.474 63.200 0.005 0.000 1.041 3 S HN 0.284 nan 8.310 nan 0.000 0.483 4 L N 2.821 124.068 121.223 0.040 0.000 2.453 4 L HA 0.367 4.705 4.340 -0.003 0.000 0.272 4 L C -0.582 176.350 176.870 0.102 0.000 1.182 4 L CA -0.276 54.606 54.840 0.071 0.000 0.858 4 L CB 0.229 42.322 42.059 0.058 0.000 1.120 4 L HN 0.449 nan 8.230 nan 0.000 0.474 5 L N 4.343 125.661 121.223 0.159 0.000 2.406 5 L HA 0.459 4.798 4.340 -0.003 0.000 0.272 5 L C -1.131 175.915 176.870 0.293 0.000 0.980 5 L CA -0.117 54.846 54.840 0.206 0.000 0.831 5 L CB 1.572 43.736 42.059 0.175 0.000 1.253 5 L HN 0.325 nan 8.230 nan 0.000 0.406 6 F N 6.068 126.117 119.950 0.165 0.000 2.405 6 F HA 0.738 5.264 4.527 -0.001 0.000 0.355 6 F C -0.885 175.049 175.800 0.224 0.000 1.121 6 F CA -0.385 57.735 58.000 0.200 0.000 1.112 6 F CB 1.148 40.263 39.000 0.191 0.000 1.126 6 F HN 0.271 nan 8.300 nan 0.000 0.481 7 V N 7.718 127.451 119.914 -0.301 0.000 2.628 7 V HA 0.230 4.348 4.120 -0.003 0.000 0.306 7 V C -0.481 175.330 176.094 -0.471 0.000 1.045 7 V CA -0.441 61.668 62.300 -0.320 0.000 0.905 7 V CB 1.441 33.159 31.823 -0.175 0.000 0.997 7 V HN 0.807 nan 8.190 nan 0.000 0.436 8 Y N 1.535 121.680 120.300 -0.258 0.000 2.540 8 Y HA 0.771 5.319 4.550 -0.003 0.000 0.257 8 Y C 0.802 176.657 175.900 -0.075 0.000 1.090 8 Y CA 0.190 58.202 58.100 -0.146 0.000 1.242 8 Y CB 0.152 38.610 38.460 -0.003 0.000 1.325 8 Y HN 0.578 nan 8.280 nan 0.000 0.544 9 G N 0.706 109.214 108.800 -0.487 0.000 3.359 9 G HA2 0.190 4.148 3.960 -0.003 0.000 0.187 9 G HA3 0.190 4.148 3.960 -0.003 0.000 0.187 9 G C 0.806 175.539 174.900 -0.277 0.000 1.294 9 G CA 0.187 44.944 45.100 -0.571 0.000 0.769 9 G HN 0.168 nan 8.290 nan 0.000 0.733 10 T N -0.157 114.247 114.554 -0.252 0.000 3.051 10 T HA 0.068 4.416 4.350 -0.003 0.000 0.269 10 T C 2.081 176.760 174.700 -0.036 0.000 1.127 10 T CA 0.989 63.079 62.100 -0.018 0.000 1.107 10 T CB -0.199 68.698 68.868 0.048 0.000 0.898 10 T HN 0.130 nan 8.240 nan 0.000 0.517 11 L N -0.543 120.596 121.223 -0.140 0.000 2.529 11 L HA 0.287 4.625 4.340 -0.003 0.000 0.223 11 L C 1.644 178.501 176.870 -0.022 0.000 1.113 11 L CA -0.258 54.494 54.840 -0.147 0.000 0.861 11 L CB -0.159 41.728 42.059 -0.286 0.000 1.012 11 L HN 0.094 nan 8.230 nan 0.000 0.461 12 R N 1.129 121.612 120.500 -0.028 0.000 2.827 12 R HA 0.052 4.390 4.340 -0.003 0.000 0.269 12 R C 0.491 176.661 176.300 -0.215 0.000 1.048 12 R CA -0.172 55.922 56.100 -0.010 0.000 1.173 12 R CB 0.392 30.721 30.300 0.049 0.000 1.070 12 R HN -0.027 nan 8.270 nan 0.000 0.498 13 K N 1.094 121.231 120.400 -0.437 0.000 2.485 13 K HA -0.129 4.189 4.320 -0.003 0.000 0.277 13 K C -0.440 175.802 176.600 -0.596 0.000 0.990 13 K CA 0.599 56.270 56.287 -1.026 0.000 0.994 13 K CB 0.091 32.168 32.500 -0.705 0.000 0.906 13 K HN 0.703 nan 8.250 nan 0.000 0.488 14 H N -0.049 118.832 119.070 -0.314 0.000 2.958 14 H HA -0.154 4.401 4.556 -0.003 0.000 0.274 14 H C -0.545 174.761 175.328 -0.037 0.000 1.184 14 H CA 0.915 56.898 56.048 -0.108 0.000 1.143 14 H CB -0.734 28.979 29.762 -0.082 0.000 1.297 14 H HN 0.562 nan 8.280 nan 0.000 0.356 15 E N 0.647 120.881 120.200 0.057 0.000 2.264 15 E HA 0.162 4.511 4.350 -0.003 0.000 0.260 15 E C 1.123 177.799 176.600 0.128 0.000 0.961 15 E CA -0.330 56.141 56.400 0.118 0.000 0.834 15 E CB 1.011 30.799 29.700 0.145 0.000 1.230 15 E HN 0.514 nan 8.360 nan 0.000 0.412 16 K N 0.213 120.694 120.400 0.136 0.000 2.209 16 K HA -0.054 4.265 4.320 -0.003 0.000 0.204 16 K C 0.631 177.304 176.600 0.122 0.000 1.048 16 K CA 1.274 57.640 56.287 0.133 0.000 0.940 16 K CB 0.096 32.673 32.500 0.129 0.000 0.729 16 K HN 0.122 nan 8.250 nan 0.000 0.451 17 N N 0.375 119.078 118.700 0.006 0.000 2.230 17 N HA -0.035 4.703 4.740 -0.003 0.000 0.202 17 N C 0.844 176.114 175.510 -0.399 0.000 1.119 17 N CA 0.194 53.078 53.050 -0.277 0.000 0.851 17 N CB 0.111 38.406 38.487 -0.320 0.000 0.990 17 N HN 0.380 nan 8.380 nan 0.000 0.497 18 H N 1.708 120.635 119.070 -0.239 0.000 2.456 18 H HA -0.107 4.447 4.556 -0.003 0.000 0.296 18 H C 2.099 177.248 175.328 -0.299 0.000 1.079 18 H CA 1.748 57.636 56.048 -0.267 0.000 1.322 18 H CB -0.036 29.625 29.762 -0.167 0.000 1.388 18 H HN 0.388 nan 8.280 nan 0.000 0.538 19 H N -0.281 118.661 119.070 -0.214 0.000 2.489 19 H HA -0.103 4.452 4.556 -0.002 0.000 0.295 19 H C 1.988 177.136 175.328 -0.301 0.000 1.082 19 H CA 1.263 57.166 56.048 -0.241 0.000 1.295 19 H CB -0.712 28.964 29.762 -0.144 0.000 1.380 19 H HN 0.420 nan 8.280 nan 0.000 0.548 20 L N 0.734 121.443 121.223 -0.857 0.000 2.187 20 L HA -0.141 4.197 4.340 -0.003 0.000 0.213 20 L C 2.591 179.211 176.870 -0.417 0.000 1.100 20 L CA 0.694 55.175 54.840 -0.597 0.000 0.765 20 L CB -0.330 41.312 42.059 -0.694 0.000 0.904 20 L HN 0.227 nan 8.230 nan 0.000 0.437 21 L N -0.855 120.062 121.223 -0.511 0.000 2.478 21 L HA 0.032 4.370 4.340 -0.003 0.000 0.223 21 L C 1.760 178.432 176.870 -0.331 0.000 1.140 21 L CA 0.289 54.850 54.840 -0.466 0.000 0.842 21 L CB -0.673 40.950 42.059 -0.727 0.000 0.953 21 L HN 0.383 nan 8.230 nan 0.000 0.452 22 A N 0.436 123.082 122.820 -0.289 0.000 5.479 22 A HA -0.335 3.983 4.320 -0.003 0.000 0.301 22 A C 1.016 178.519 177.584 -0.134 0.000 1.961 22 A CA 1.562 53.504 52.037 -0.159 0.000 0.716 22 A CB -1.070 17.867 19.000 -0.104 0.000 1.266 22 A HN 0.401 nan 8.150 nan 0.000 0.372 23 Q N 0.686 120.444 119.800 -0.070 0.000 2.212 23 Q HA 0.297 4.635 4.340 -0.003 0.000 0.213 23 Q C 0.216 176.216 176.000 0.002 0.000 0.874 23 Q CA 0.646 56.434 55.803 -0.026 0.000 0.965 23 Q CB -0.029 28.704 28.738 -0.009 0.000 1.074 23 Q HN 0.614 nan 8.270 nan 0.000 0.473 24 S N 1.629 117.319 115.700 -0.016 0.000 2.593 24 S HA 0.158 4.627 4.470 -0.003 0.000 0.300 24 S C 0.388 175.092 174.600 0.173 0.000 1.267 24 S CA -0.173 58.063 58.200 0.060 0.000 1.065 24 S CB 0.459 63.680 63.200 0.035 0.000 0.807 24 S HN 0.424 nan 8.310 nan 0.000 0.499 25 A N 2.576 125.474 122.820 0.131 0.000 2.477 25 A HA 0.249 4.567 4.320 -0.003 0.000 0.246 25 A C 0.525 178.152 177.584 0.072 0.000 1.078 25 A CA -0.456 51.638 52.037 0.094 0.000 0.770 25 A CB -0.012 19.010 19.000 0.036 0.000 1.011 25 A HN 0.953 nan 8.150 nan 0.000 0.494 26 C N 5.276 124.542 119.300 -0.056 0.000 2.349 26 C HA 0.403 4.862 4.460 -0.003 0.000 0.348 26 C C 1.429 176.264 174.990 -0.258 0.000 1.223 26 C CA -0.743 58.006 59.018 -0.448 0.000 1.746 26 C CB -1.615 25.879 27.740 -0.409 0.000 2.360 26 C HN 0.702 nan 8.230 nan 0.000 0.533 27 I N 4.388 124.807 120.570 -0.252 0.000 2.480 27 I HA 0.114 4.282 4.170 -0.003 0.000 0.251 27 I C 0.882 176.922 176.117 -0.129 0.000 1.124 27 I CA 1.106 62.327 61.300 -0.133 0.000 1.444 27 I CB -0.815 37.142 38.000 -0.072 0.000 1.098 27 I HN 0.683 nan 8.210 nan 0.000 0.428 28 N N 0.931 119.539 118.700 -0.154 0.000 2.454 28 N HA 0.173 4.912 4.740 -0.003 0.000 0.291 28 N C 0.164 175.619 175.510 -0.093 0.000 1.079 28 N CA -0.183 52.810 53.050 -0.095 0.000 0.893 28 N CB 2.284 40.762 38.487 -0.015 0.000 1.512 28 N HN 0.094 nan 8.380 nan 0.000 0.497 29 E N 0.293 120.464 120.200 -0.050 0.000 2.285 29 E HA -0.029 4.319 4.350 -0.003 0.000 0.194 29 E C -0.237 176.438 176.600 0.126 0.000 0.997 29 E CA 0.793 57.216 56.400 0.037 0.000 0.845 29 E CB 0.343 30.118 29.700 0.124 0.000 0.782 29 E HN 0.386 nan 8.360 nan 0.000 0.491 30 Q N 0.135 120.010 119.800 0.125 0.000 2.341 30 Q HA 0.636 4.974 4.340 -0.003 0.000 0.268 30 Q C -0.951 175.166 176.000 0.196 0.000 1.013 30 Q CA -0.408 55.509 55.803 0.189 0.000 0.798 30 Q CB 2.044 30.891 28.738 0.182 0.000 1.253 30 Q HN 0.085 nan 8.270 nan 0.000 0.457 31 A N 2.748 125.744 122.820 0.294 0.000 2.612 31 A HA 0.885 5.203 4.320 -0.003 0.000 0.293 31 A C -1.113 176.708 177.584 0.395 0.000 1.075 31 A CA -0.838 51.389 52.037 0.316 0.000 0.680 31 A CB 1.928 21.158 19.000 0.383 0.000 1.279 31 A HN 0.744 nan 8.150 nan 0.000 0.411 32 R N -0.449 120.165 120.500 0.191 0.000 2.716 32 R HA 0.867 5.206 4.340 -0.003 0.000 0.271 32 R C -1.451 174.757 176.300 -0.153 0.000 1.028 32 R CA -0.424 55.656 56.100 -0.032 0.000 0.883 32 R CB 1.625 31.641 30.300 -0.473 0.000 1.250 32 R HN 0.803 nan 8.270 nan 0.000 0.465 33 T N 0.154 114.617 114.554 -0.151 0.000 2.916 33 T HA 0.300 4.648 4.350 -0.003 0.000 0.305 33 T C -1.443 173.313 174.700 0.093 0.000 1.119 33 T CA -0.821 61.228 62.100 -0.085 0.000 1.008 33 T CB 1.585 70.247 68.868 -0.343 0.000 1.129 33 T HN 0.619 nan 8.240 nan 0.000 0.480 34 K N 2.094 122.535 120.400 0.068 0.000 2.416 34 K HA 0.551 4.869 4.320 -0.003 0.000 0.283 34 K C 0.275 176.878 176.600 0.004 0.000 1.037 34 K CA 0.596 56.777 56.287 -0.177 0.000 0.995 34 K CB -0.127 32.232 32.500 -0.235 0.000 0.938 34 K HN 0.886 nan 8.250 nan 0.000 0.475 35 G N 1.406 110.162 108.800 -0.073 0.000 2.341 35 G HA2 0.135 4.094 3.960 -0.003 0.000 0.293 35 G HA3 0.135 4.094 3.960 -0.003 0.000 0.293 35 G C -1.589 173.235 174.900 -0.127 0.000 1.298 35 G CA -0.882 44.207 45.100 -0.018 0.000 0.868 35 G HN 0.507 nan 8.290 nan 0.000 0.540 36 S N -0.970 114.620 115.700 -0.183 0.000 2.536 36 S HA 0.740 5.208 4.470 -0.003 0.000 0.298 36 S C -0.945 173.515 174.600 -0.235 0.000 1.083 36 S CA -0.521 57.565 58.200 -0.191 0.000 0.995 36 S CB 1.760 64.888 63.200 -0.120 0.000 1.058 36 S HN 0.960 nan 8.310 nan 0.000 0.488 37 L N 2.855 123.897 121.223 -0.301 0.000 2.307 37 L HA 0.739 5.077 4.340 -0.003 0.000 0.284 37 L C -1.787 174.805 176.870 -0.464 0.000 1.023 37 L CA -0.143 54.553 54.840 -0.240 0.000 0.810 37 L CB 0.446 42.456 42.059 -0.082 0.000 1.231 37 L HN 0.566 nan 8.230 nan 0.000 0.423 38 F N 3.115 122.931 119.950 -0.223 0.000 2.563 38 F HA 0.745 5.270 4.527 -0.003 0.000 0.316 38 F C 0.223 175.980 175.800 -0.072 0.000 1.076 38 F CA -0.671 57.168 58.000 -0.269 0.000 0.921 38 F CB 1.978 40.568 39.000 -0.684 0.000 1.209 38 F HN 0.567 nan 8.300 nan 0.000 0.462 39 A N 1.969 124.880 122.820 0.152 0.000 2.276 39 A HA 0.815 5.133 4.320 -0.003 0.000 0.300 39 A C -0.398 177.379 177.584 0.320 0.000 1.235 39 A CA -0.004 52.179 52.037 0.243 0.000 0.867 39 A CB -0.080 19.070 19.000 0.251 0.000 1.137 39 A HN 0.921 nan 8.150 nan 0.000 0.527 45 P HA 0.443 nan 4.420 nan 0.000 0.271 45 P C -0.286 177.129 177.300 0.190 0.000 1.218 45 P CA 0.227 63.191 63.100 -0.226 0.000 0.780 45 P CB 1.626 32.814 31.700 -0.853 0.000 0.901 46 T N 0.239 114.934 114.554 0.235 0.000 2.816 46 T HA 0.565 4.913 4.350 -0.003 0.000 0.299 46 T C -1.115 173.601 174.700 0.026 0.000 1.230 46 T CA -0.622 61.646 62.100 0.279 0.000 1.007 46 T CB 1.176 70.187 68.868 0.239 0.000 1.289 46 T HN 0.267 nan 8.240 nan 0.000 0.508 47 V N 0.265 120.104 119.914 -0.125 0.000 2.815 47 V HA 0.995 5.114 4.120 -0.003 0.000 0.314 47 V C -1.036 174.836 176.094 -0.370 0.000 1.064 47 V CA -0.666 61.409 62.300 -0.375 0.000 0.952 47 V CB 1.534 32.927 31.823 -0.717 0.000 1.020 47 V HN 0.695 nan 8.190 nan 0.000 0.439 48 V N 3.380 123.022 119.914 -0.454 0.000 2.760 48 V HA 0.608 4.726 4.120 -0.003 0.000 0.309 48 V C -1.122 174.641 176.094 -0.552 0.000 1.077 48 V CA -0.254 61.797 62.300 -0.415 0.000 0.910 48 V CB 1.812 33.534 31.823 -0.168 0.000 1.008 48 V HN 0.809 nan 8.190 nan 0.000 0.424 49 F N 4.586 124.471 119.950 -0.109 0.000 2.458 49 F HA 0.692 5.218 4.527 -0.001 0.000 0.336 49 F C 0.322 176.069 175.800 -0.088 0.000 1.114 49 F CA -0.528 57.403 58.000 -0.116 0.000 0.987 49 F CB 1.808 40.703 39.000 -0.175 0.000 1.130 49 F HN 0.652 nan 8.300 nan 0.000 0.458 50 N N 1.234 120.000 118.700 0.111 0.000 2.732 50 N HA 0.147 4.885 4.740 -0.003 0.000 0.259 50 N C -0.425 175.101 175.510 0.027 0.000 1.402 50 N CA -0.706 52.374 53.050 0.050 0.000 0.829 50 N CB 1.701 40.206 38.487 0.032 0.000 1.495 50 N HN 0.514 nan 8.380 nan 0.000 0.511 51 D N -0.704 119.701 120.400 0.009 0.000 2.363 51 D HA -0.033 4.606 4.640 -0.003 0.000 0.226 51 D C 0.192 176.486 176.300 -0.010 0.000 1.020 51 D CA 0.851 54.847 54.000 -0.006 0.000 0.892 51 D CB -0.054 40.740 40.800 -0.009 0.000 0.900 51 D HN 0.701 nan 8.370 nan 0.000 0.531 52 E N -0.004 120.193 120.200 -0.004 0.000 2.476 52 E HA 0.046 4.395 4.350 -0.003 0.000 0.196 52 E C -0.455 176.133 176.600 -0.020 0.000 1.029 52 E CA -0.391 56.003 56.400 -0.009 0.000 0.896 52 E CB 0.328 30.030 29.700 0.002 0.000 1.012 52 E HN 0.231 nan 8.360 nan 0.000 0.475 53 D N 1.996 122.379 120.400 -0.028 0.000 2.417 53 D HA 0.000 4.639 4.640 -0.003 0.000 0.250 53 D C 0.668 176.906 176.300 -0.103 0.000 1.166 53 D CA 0.481 54.444 54.000 -0.062 0.000 0.881 53 D CB 0.869 41.633 40.800 -0.061 0.000 1.164 53 D HN 0.016 nan 8.370 nan 0.000 0.467 54 E N 0.918 121.052 120.200 -0.111 0.000 2.693 54 E HA 0.275 4.623 4.350 -0.003 0.000 0.214 54 E C 0.751 177.252 176.600 -0.165 0.000 0.990 54 E CA -0.351 55.976 56.400 -0.122 0.000 1.047 54 E CB 1.157 30.829 29.700 -0.047 0.000 1.039 54 E HN 0.462 nan 8.360 nan 0.000 0.475 55 G N -0.163 108.488 108.800 -0.249 0.000 3.022 55 G HA2 0.614 4.572 3.960 -0.003 0.000 0.284 55 G HA3 0.614 4.572 3.960 -0.003 0.000 0.284 55 G C -1.513 173.088 174.900 -0.498 0.000 1.375 55 G CA -0.541 44.421 45.100 -0.230 0.000 0.902 55 G HN -0.036 nan 8.290 nan 0.000 0.538 56 Y N -1.271 119.022 120.300 -0.012 0.000 2.536 56 Y HA 0.613 5.160 4.550 -0.004 0.000 0.347 56 Y C 0.068 175.882 175.900 -0.144 0.000 1.000 56 Y CA -0.682 57.336 58.100 -0.137 0.000 1.051 56 Y CB 2.357 40.627 38.460 -0.316 0.000 1.259 56 Y HN 0.298 nan 8.280 nan 0.000 0.468 57 I N 2.520 123.085 120.570 -0.008 0.000 2.336 57 I HA 0.268 4.436 4.170 -0.003 0.000 0.292 57 I C -1.058 175.088 176.117 0.049 0.000 0.991 57 I CA -0.553 60.792 61.300 0.074 0.000 1.227 57 I CB 0.588 38.653 38.000 0.107 0.000 1.366 57 I HN 0.447 nan 8.210 nan 0.000 0.466 58 Y N 3.998 124.532 120.300 0.391 0.000 2.352 58 Y HA 0.767 5.316 4.550 -0.002 0.000 0.326 58 Y C 0.840 176.959 175.900 0.366 0.000 1.166 58 Y CA -0.076 58.263 58.100 0.398 0.000 1.182 58 Y CB 1.838 40.473 38.460 0.293 0.000 1.216 58 Y HN 0.687 nan 8.280 nan 0.000 0.474 59 G N 1.165 110.202 108.800 0.395 0.000 2.500 59 G HA2 0.540 4.498 3.960 -0.003 0.000 0.299 59 G HA3 0.540 4.498 3.960 -0.003 0.000 0.299 59 G C -1.700 173.209 174.900 0.015 0.000 1.242 59 G CA -0.950 44.120 45.100 -0.049 0.000 0.859 59 G HN 0.452 nan 8.290 nan 0.000 0.481 60 E N -1.263 118.838 120.200 -0.164 0.000 2.340 60 E HA 0.580 4.929 4.350 -0.003 0.000 0.273 60 E C -1.328 175.292 176.600 0.033 0.000 0.891 60 E CA -0.799 55.606 56.400 0.009 0.000 0.757 60 E CB 3.222 32.982 29.700 0.099 0.000 1.231 60 E HN 0.288 nan 8.360 nan 0.000 0.439 61 V N 2.623 122.531 119.914 -0.009 0.000 2.417 61 V HA 0.400 4.518 4.120 -0.003 0.000 0.291 61 V C -1.149 174.825 176.094 -0.200 0.000 1.024 61 V CA -0.630 61.701 62.300 0.052 0.000 0.861 61 V CB 0.332 32.218 31.823 0.106 0.000 0.985 61 V HN 0.569 nan 8.190 nan 0.000 0.436 62 Y N 1.706 122.041 120.300 0.058 0.000 2.562 62 Y HA 0.567 5.115 4.550 -0.003 0.000 0.343 62 Y C 0.184 176.100 175.900 0.028 0.000 1.025 62 Y CA -1.053 57.066 58.100 0.032 0.000 1.082 62 Y CB 1.842 40.307 38.460 0.010 0.000 1.264 62 Y HN 0.644 nan 8.280 nan 0.000 0.478 63 E N 1.490 121.784 120.200 0.157 0.000 2.046 63 E HA 0.637 4.985 4.350 -0.003 0.000 0.279 63 E C -1.366 175.286 176.600 0.088 0.000 0.989 63 E CA -0.417 56.040 56.400 0.094 0.000 0.798 63 E CB 0.509 30.241 29.700 0.054 0.000 1.086 63 E HN 0.637 nan 8.360 nan 0.000 0.399 64 A N 4.848 127.708 122.820 0.067 0.000 2.276 64 A HA 0.427 4.745 4.320 -0.003 0.000 0.316 64 A C -0.486 177.103 177.584 0.009 0.000 1.229 64 A CA -0.875 51.181 52.037 0.031 0.000 0.851 64 A CB 0.484 19.502 19.000 0.029 0.000 1.165 64 A HN 0.813 nan 8.150 nan 0.000 0.513 65 D N 1.609 122.007 120.400 -0.004 0.000 2.398 65 D HA 0.074 4.713 4.640 -0.003 0.000 0.247 65 D C 0.689 176.968 176.300 -0.034 0.000 1.227 65 D CA -0.222 53.772 54.000 -0.011 0.000 0.980 65 D CB 0.373 41.172 40.800 -0.003 0.000 1.106 65 D HN 0.565 nan 8.370 nan 0.000 0.493 66 E N -0.889 119.286 120.200 -0.042 0.000 2.077 66 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 66 E C 1.942 178.479 176.600 -0.105 0.000 0.989 66 E CA 0.569 56.900 56.400 -0.114 0.000 0.800 66 E CB -0.153 29.510 29.700 -0.063 0.000 0.746 66 E HN 0.483 nan 8.360 nan 0.000 0.452 67 L N 0.776 122.017 121.223 0.030 0.000 2.012 67 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 67 L C 2.661 179.557 176.870 0.044 0.000 1.073 67 L CA 1.685 56.583 54.840 0.096 0.000 0.748 67 L CB -0.381 41.715 42.059 0.062 0.000 0.891 67 L HN 0.299 nan 8.230 nan 0.000 0.431 68 C N 0.234 119.527 119.300 -0.011 0.000 2.413 68 C HA -0.175 4.284 4.460 -0.003 0.000 0.276 68 C C 2.722 177.696 174.990 -0.027 0.000 1.236 68 C CA 0.774 59.768 59.018 -0.039 0.000 1.735 68 C CB -0.940 26.764 27.740 -0.060 0.000 2.031 68 C HN 0.631 nan 8.230 nan 0.000 0.474 69 I N 0.463 121.009 120.570 -0.039 0.000 2.226 69 I HA -0.147 4.022 4.170 -0.003 0.000 0.245 69 I C 2.250 178.378 176.117 0.018 0.000 1.100 69 I CA 1.918 63.215 61.300 -0.004 0.000 1.374 69 I CB -1.951 36.019 38.000 -0.050 0.000 1.057 69 I HN 0.544 nan 8.210 nan 0.000 0.413 70 H N 0.931 120.036 119.070 0.058 0.000 2.352 70 H HA -0.160 4.395 4.556 -0.002 0.000 0.299 70 H C 2.292 177.647 175.328 0.045 0.000 1.097 70 H CA 1.606 57.686 56.048 0.053 0.000 1.311 70 H CB 0.011 29.792 29.762 0.032 0.000 1.377 70 H HN 0.270 nan 8.280 nan 0.000 0.504 71 K N 0.458 120.941 120.400 0.138 0.000 2.032 71 K HA -0.141 4.178 4.320 -0.003 0.000 0.209 71 K C 2.131 178.765 176.600 0.057 0.000 1.048 71 K CA 1.301 57.627 56.287 0.064 0.000 0.927 71 K CB -0.109 32.386 32.500 -0.009 0.000 0.712 71 K HN 0.218 nan 8.250 nan 0.000 0.441 72 L N 1.043 122.279 121.223 0.022 0.000 2.017 72 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 72 L C 1.904 178.830 176.870 0.094 0.000 1.073 72 L CA 1.087 55.923 54.840 -0.005 0.000 0.745 72 L CB -0.600 41.295 42.059 -0.273 0.000 0.894 72 L HN 0.201 nan 8.230 nan 0.000 0.432 73 D N 0.050 120.560 120.400 0.184 0.000 2.133 73 D HA -0.228 4.410 4.640 -0.003 0.000 0.195 73 D C 2.298 178.695 176.300 0.161 0.000 0.997 73 D CA 1.361 55.509 54.000 0.247 0.000 0.840 73 D CB -0.168 40.776 40.800 0.240 0.000 0.947 73 D HN 0.447 nan 8.370 nan 0.000 0.452 74 Q N -0.972 118.904 119.800 0.127 0.000 2.123 74 Q HA -0.062 4.276 4.340 -0.003 0.000 0.199 74 Q C 2.030 178.043 176.000 0.022 0.000 0.966 74 Q CA 0.499 56.343 55.803 0.069 0.000 0.845 74 Q CB -0.109 28.665 28.738 0.060 0.000 0.907 74 Q HN 0.260 nan 8.270 nan 0.000 0.439 75 F N 0.091 119.957 119.950 -0.140 0.000 2.113 75 F HA -0.094 4.431 4.527 -0.003 0.000 0.297 75 F C 0.535 176.055 175.800 -0.466 0.000 1.103 75 F CA 0.919 58.717 58.000 -0.336 0.000 1.248 75 F CB 0.209 38.930 39.000 -0.466 0.000 0.999 75 F HN -0.095 nan 8.300 nan 0.000 0.475 76 F N 2.304 122.188 119.950 -0.109 0.000 2.669 76 F HA 0.194 4.719 4.527 -0.002 0.000 0.353 76 F C 0.489 176.242 175.800 -0.079 0.000 1.192 76 F CA -0.406 57.433 58.000 -0.269 0.000 1.317 76 F CB -0.982 37.682 39.000 -0.560 0.000 1.652 76 F HN -0.091 nan 8.300 nan 0.000 0.608 77 Q N 0.348 120.135 119.800 -0.022 0.000 2.330 77 Q HA 0.259 4.597 4.340 -0.003 0.000 0.279 77 Q C 1.380 177.454 176.000 0.124 0.000 1.024 77 Q CA 0.954 56.769 55.803 0.020 0.000 0.900 77 Q CB 0.692 29.387 28.738 -0.072 0.000 1.221 77 Q HN 0.848 nan 8.270 nan 0.000 0.396 78 G N 1.494 110.316 108.800 0.036 0.000 2.205 78 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.261 78 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.261 78 G C -0.400 174.446 174.900 -0.091 0.000 0.980 78 G CA -0.110 44.973 45.100 -0.028 0.000 0.632 78 G HN 0.609 nan 8.290 nan 0.000 0.533 79 Y N 0.913 121.126 120.300 -0.145 0.000 2.376 79 Y HA 0.701 5.249 4.550 -0.003 0.000 0.325 79 Y C 1.157 176.815 175.900 -0.404 0.000 1.199 79 Y CA -0.988 57.012 58.100 -0.166 0.000 1.206 79 Y CB 1.105 39.611 38.460 0.077 0.000 1.229 79 Y HN 0.174 nan 8.280 nan 0.000 0.480 80 H N 1.370 120.239 119.070 -0.334 0.000 2.737 80 H HA 0.479 5.034 4.556 -0.003 0.000 0.358 80 H C -0.922 174.003 175.328 -0.672 0.000 1.187 80 H CA -1.058 54.673 56.048 -0.528 0.000 1.221 80 H CB 2.334 31.656 29.762 -0.734 0.000 1.799 80 H HN 0.598 nan 8.280 nan 0.000 0.568 81 K N 0.239 120.489 120.400 -0.251 0.000 2.480 81 K HA 0.518 4.836 4.320 -0.003 0.000 0.258 81 K C -1.058 175.627 176.600 0.142 0.000 0.990 81 K CA -0.888 55.295 56.287 -0.173 0.000 0.857 81 K CB 3.070 35.195 32.500 -0.624 0.000 1.384 81 K HN 0.758 nan 8.250 nan 0.000 0.446 82 Q N -0.541 119.376 119.800 0.195 0.000 2.814 82 Q HA 0.434 4.772 4.340 -0.003 0.000 0.322 82 Q C -1.255 174.746 176.000 0.001 0.000 0.888 82 Q CA -1.075 54.794 55.803 0.110 0.000 0.768 82 Q CB 1.613 30.432 28.738 0.134 0.000 1.443 82 Q HN 0.758 nan 8.270 nan 0.000 0.497 83 T N -1.261 113.245 114.554 -0.080 0.000 2.943 83 T HA 0.766 5.115 4.350 -0.003 0.000 0.284 83 T C 0.128 174.690 174.700 -0.230 0.000 1.015 83 T CA -0.249 61.768 62.100 -0.139 0.000 1.042 83 T CB 1.432 70.191 68.868 -0.181 0.000 1.055 83 T HN 0.987 nan 8.240 nan 0.000 0.500 84 V N -1.397 118.365 119.914 -0.253 0.000 3.078 84 V HA 0.745 4.864 4.120 -0.003 0.000 0.311 84 V C -1.088 174.808 176.094 -0.330 0.000 1.138 84 V CA -1.578 60.535 62.300 -0.313 0.000 1.007 84 V CB 1.365 33.018 31.823 -0.283 0.000 1.045 84 V HN 0.819 nan 8.190 nan 0.000 0.432 85 F N 1.492 121.347 119.950 -0.158 0.000 2.445 85 F HA 0.608 5.132 4.527 -0.004 0.000 0.359 85 F C 0.389 176.101 175.800 -0.146 0.000 1.101 85 F CA -0.155 57.773 58.000 -0.119 0.000 1.177 85 F CB 1.400 40.344 39.000 -0.093 0.000 1.110 85 F HN 0.312 nan 8.300 nan 0.000 0.522 86 V N 3.974 123.911 119.914 0.038 0.000 2.398 86 V HA 0.259 4.377 4.120 -0.003 0.000 0.286 86 V C -0.157 175.950 176.094 0.022 0.000 1.026 86 V CA -1.052 61.212 62.300 -0.060 0.000 0.868 86 V CB 1.471 33.246 31.823 -0.081 0.000 0.982 86 V HN 0.636 nan 8.190 nan 0.000 0.443 87 E N 2.856 123.056 120.200 0.000 0.000 2.259 87 E HA 0.534 4.882 4.350 -0.003 0.000 0.281 87 E C 0.058 176.674 176.600 0.028 0.000 1.027 87 E CA -0.233 56.170 56.400 0.004 0.000 0.838 87 E CB 1.558 31.233 29.700 -0.041 0.000 1.066 87 E HN 0.873 nan 8.360 nan 0.000 0.401 88 T N -0.935 113.637 114.554 0.030 0.000 2.864 88 T HA 0.209 4.557 4.350 -0.003 0.000 0.289 88 T C 0.257 174.966 174.700 0.016 0.000 1.082 88 T CA -0.833 61.290 62.100 0.038 0.000 1.009 88 T CB 1.269 70.159 68.868 0.037 0.000 1.234 88 T HN 0.106 nan 8.240 nan 0.000 0.526 89 D N 0.151 120.554 120.400 0.007 0.000 2.350 89 D HA 0.023 4.662 4.640 -0.003 0.000 0.216 89 D C 1.464 177.754 176.300 -0.016 0.000 0.968 89 D CA 1.155 55.150 54.000 -0.008 0.000 0.894 89 D CB -0.049 40.736 40.800 -0.026 0.000 0.909 89 D HN 0.562 nan 8.370 nan 0.000 0.520 90 V N -3.473 116.432 119.914 -0.016 0.000 2.854 90 V HA 0.748 4.866 4.120 -0.003 0.000 0.366 90 V C 0.500 176.592 176.094 -0.003 0.000 1.322 90 V CA 0.089 62.380 62.300 -0.014 0.000 1.243 90 V CB 0.213 32.021 31.823 -0.025 0.000 1.337 90 V HN 0.129 nan 8.190 nan 0.000 0.585 91 G N 0.573 109.374 108.800 0.001 0.000 2.462 91 G HA2 0.013 3.971 3.960 -0.003 0.000 0.685 91 G HA3 0.013 3.971 3.960 -0.003 0.000 0.685 91 G C -0.959 173.953 174.900 0.020 0.000 1.295 91 G CA -0.498 44.606 45.100 0.007 0.000 0.941 91 G HN 0.481 nan 8.290 nan 0.000 0.554 92 I N 0.899 121.487 120.570 0.029 0.000 2.353 92 I HA 0.488 4.656 4.170 -0.003 0.000 0.293 92 I C 0.456 176.631 176.117 0.097 0.000 0.992 92 I CA -0.391 60.946 61.300 0.062 0.000 1.268 92 I CB 1.589 39.612 38.000 0.038 0.000 1.387 92 I HN 0.480 nan 8.210 nan 0.000 0.478 93 K N 6.137 126.603 120.400 0.109 0.000 2.480 93 K HA 0.661 4.979 4.320 -0.003 0.000 0.258 93 K C -1.190 175.444 176.600 0.056 0.000 0.990 93 K CA -0.798 55.540 56.287 0.086 0.000 0.857 93 K CB 2.683 35.214 32.500 0.052 0.000 1.384 93 K HN 0.391 nan 8.250 nan 0.000 0.446 94 I N 1.675 122.233 120.570 -0.021 0.000 2.359 94 I HA 0.514 4.683 4.170 -0.003 0.000 0.294 94 I C -0.477 175.590 176.117 -0.084 0.000 0.987 94 I CA -0.441 60.761 61.300 -0.164 0.000 1.225 94 I CB 1.612 39.452 38.000 -0.266 0.000 1.366 94 I HN 0.694 nan 8.210 nan 0.000 0.466 95 A N 6.637 129.408 122.820 -0.081 0.000 2.539 95 A HA 0.745 5.063 4.320 -0.003 0.000 0.296 95 A C -0.848 176.744 177.584 0.012 0.000 1.073 95 A CA -0.636 51.409 52.037 0.013 0.000 0.700 95 A CB 1.270 20.340 19.000 0.117 0.000 1.296 95 A HN 0.615 nan 8.150 nan 0.000 0.405 96 L N 1.240 122.493 121.223 0.049 0.000 2.452 96 L HA 0.490 4.828 4.340 -0.003 0.000 0.267 96 L C -0.092 176.869 176.870 0.152 0.000 1.188 96 L CA 0.121 54.983 54.840 0.037 0.000 0.821 96 L CB 0.802 42.863 42.059 0.004 0.000 1.102 96 L HN 0.696 nan 8.230 nan 0.000 0.470 97 I N 0.710 121.363 120.570 0.140 0.000 2.752 97 I HA 0.318 4.486 4.170 -0.003 0.000 0.295 97 I C -1.404 174.873 176.117 0.267 0.000 1.219 97 I CA -0.484 61.027 61.300 0.353 0.000 1.030 97 I CB 2.007 40.306 38.000 0.500 0.000 1.259 97 I HN 0.338 nan 8.210 nan 0.000 0.423 98 Y N 6.686 127.183 120.300 0.329 0.000 2.352 98 Y HA 0.605 5.153 4.550 -0.002 0.000 0.326 98 Y C -0.141 176.094 175.900 0.558 0.000 1.166 98 Y CA -0.101 58.156 58.100 0.262 0.000 1.182 98 Y CB 1.426 39.824 38.460 -0.102 0.000 1.216 98 Y HN 0.468 nan 8.280 nan 0.000 0.474 109 T N -0.474 114.331 114.554 0.419 0.000 2.848 109 T HA 0.387 4.735 4.350 -0.003 0.000 0.285 109 T C -1.104 173.611 174.700 0.025 0.000 0.995 109 T CA -0.867 61.379 62.100 0.244 0.000 0.970 109 T CB 2.125 71.094 68.868 0.167 0.000 0.976 109 T HN 0.935 nan 8.240 nan 0.000 0.441 110 K N 2.987 123.256 120.400 -0.218 0.000 2.326 110 K HA 0.375 4.693 4.320 -0.003 0.000 0.275 110 K C -0.542 175.830 176.600 -0.380 0.000 1.018 110 K CA -0.565 55.249 56.287 -0.789 0.000 0.962 110 K CB 0.342 32.422 32.500 -0.699 0.000 0.953 110 K HN 0.665 nan 8.250 nan 0.000 0.475 111 I N 4.501 124.836 120.570 -0.392 0.000 2.306 111 I HA -0.026 4.142 4.170 -0.003 0.000 0.288 111 I C 1.417 177.475 176.117 -0.098 0.000 1.036 111 I CA -0.242 60.957 61.300 -0.169 0.000 1.221 111 I CB 1.444 39.375 38.000 -0.116 0.000 1.385 111 I HN 0.836 nan 8.210 nan 0.000 0.472 112 S N 3.605 119.288 115.700 -0.027 0.000 2.387 112 S HA -0.225 4.243 4.470 -0.003 0.000 0.230 112 S C 2.012 176.661 174.600 0.080 0.000 1.035 112 S CA 1.737 59.944 58.200 0.012 0.000 1.014 112 S CB -0.335 62.892 63.200 0.045 0.000 0.836 112 S HN 0.754 nan 8.310 nan 0.000 0.466 113 S N 0.536 116.317 115.700 0.136 0.000 2.481 113 S HA 0.294 4.762 4.470 -0.003 0.000 0.231 113 S C 1.826 176.597 174.600 0.285 0.000 0.996 113 S CA 0.856 59.174 58.200 0.197 0.000 0.942 113 S CB -1.198 62.130 63.200 0.214 0.000 0.768 113 S HN 1.714 nan 8.310 nan 0.000 0.520 114 G N 0.925 109.861 108.800 0.227 0.000 2.166 114 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.260 114 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.260 114 G C -0.272 174.877 174.900 0.415 0.000 0.986 114 G CA 0.413 45.678 45.100 0.276 0.000 0.683 114 G HN 0.689 nan 8.290 nan 0.000 0.527 115 D N -1.087 119.550 120.400 0.395 0.000 2.542 115 D HA 0.218 4.856 4.640 -0.003 0.000 0.252 115 D C 0.931 177.486 176.300 0.425 0.000 1.222 115 D CA -0.702 53.560 54.000 0.438 0.000 0.895 115 D CB 0.255 41.272 40.800 0.362 0.000 1.207 115 D HN 0.173 nan 8.370 nan 0.000 0.558 116 W N 4.756 126.190 121.300 0.223 0.000 2.358 116 W HA -0.136 4.522 4.660 -0.003 0.000 0.303 116 W C 1.020 177.628 176.519 0.147 0.000 1.208 116 W CA 0.658 58.122 57.345 0.199 0.000 1.274 116 W CB 0.421 29.993 29.460 0.186 0.000 1.138 116 W HN 0.378 nan 8.180 nan 0.000 0.515 117 K N 0.043 120.476 120.400 0.055 0.000 2.097 117 K HA -0.218 4.100 4.320 -0.003 0.000 0.205 117 K C 1.996 178.426 176.600 -0.284 0.000 1.050 117 K CA 1.354 57.431 56.287 -0.350 0.000 0.938 117 K CB -0.524 31.581 32.500 -0.658 0.000 0.718 117 K HN 0.070 nan 8.250 nan 0.000 0.442 118 E N 1.067 121.333 120.200 0.111 0.000 2.110 118 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 118 E C 1.936 178.639 176.600 0.173 0.000 0.988 118 E CA 1.256 57.847 56.400 0.319 0.000 0.804 118 E CB -0.112 29.818 29.700 0.384 0.000 0.745 118 E HN 0.431 nan 8.360 nan 0.000 0.458 119 H N 0.453 119.535 119.070 0.021 0.000 2.353 119 H HA -0.035 4.519 4.556 -0.003 0.000 0.300 119 H C 0.612 175.828 175.328 -0.187 0.000 1.090 119 H CA 0.820 56.840 56.048 -0.047 0.000 1.327 119 H CB 0.264 30.011 29.762 -0.025 0.000 1.383 119 H HN 0.180 nan 8.280 nan 0.000 0.508 123 S N 1.562 117.120 115.700 -0.236 0.000 2.447 123 S HA -0.000 4.468 4.470 -0.003 0.000 0.233 123 S C 1.351 175.801 174.600 -0.250 0.000 1.006 123 S CA 0.893 58.933 58.200 -0.266 0.000 0.957 123 S CB -0.163 62.747 63.200 -0.484 0.000 0.773 123 S HN 0.311 nan 8.310 nan 0.000 0.507 124 K N 2.015 122.245 120.400 -0.284 0.000 2.372 124 K HA 0.183 4.501 4.320 -0.003 0.000 0.200 124 K C 0.496 176.884 176.600 -0.352 0.000 1.022 124 K CA 0.653 56.785 56.287 -0.258 0.000 1.125 124 K CB 0.144 32.511 32.500 -0.222 0.000 0.855 124 K HN 0.672 nan 8.250 nan 0.000 0.524 125 S N 1.292 116.666 115.700 -0.543 0.000 3.336 125 S HA -0.233 4.236 4.470 -0.003 0.000 0.362 125 S C 0.043 174.132 174.600 -0.852 0.000 0.941 125 S CA 0.627 58.089 58.200 -1.232 0.000 1.297 125 S CB -1.790 60.752 63.200 -1.095 0.000 0.915 125 S HN 0.474 nan 8.310 nan 0.000 0.527 126 K N 1.620 121.737 120.400 -0.471 0.000 2.484 126 K HA 0.115 4.433 4.320 -0.003 0.000 0.280 126 K C 0.043 176.587 176.600 -0.092 0.000 1.013 126 K CA 0.237 56.415 56.287 -0.181 0.000 1.029 126 K CB 0.175 32.646 32.500 -0.048 0.000 0.902 126 K HN 0.696 nan 8.250 nan 0.000 0.481 127 N N 5.284 123.940 118.700 -0.072 0.000 2.503 127 N HA 0.275 5.013 4.740 -0.003 0.000 0.287 127 N C -2.605 172.885 175.510 -0.033 0.000 1.096 127 N CA -1.232 51.795 53.050 -0.038 0.000 0.936 127 N CB 1.386 39.842 38.487 -0.053 0.000 1.570 127 N HN 0.514 nan 8.380 nan 0.000 0.504 128 P HA 0.408 nan 4.420 nan 0.000 0.277 128 P C -0.632 176.593 177.300 -0.125 0.000 1.271 128 P CA -0.328 62.691 63.100 -0.136 0.000 0.795 128 P CB 1.553 33.090 31.700 -0.272 0.000 1.101 129 I N -0.291 120.179 120.570 -0.168 0.000 2.493 129 I HA 0.223 4.391 4.170 -0.003 0.000 0.298 129 I C -0.475 175.505 176.117 -0.230 0.000 0.998 129 I CA -0.942 60.316 61.300 -0.070 0.000 1.137 129 I CB 1.152 39.178 38.000 0.043 0.000 1.310 129 I HN 0.217 nan 8.210 nan 0.000 0.445 130 Y N 5.469 125.851 120.300 0.135 0.000 2.404 130 Y HA 0.264 4.812 4.550 -0.003 0.000 0.344 130 Y C -0.512 175.510 175.900 0.203 0.000 0.970 130 Y CA -0.305 57.866 58.100 0.117 0.000 1.180 130 Y CB 0.595 39.097 38.460 0.070 0.000 1.138 130 Y HN 0.348 nan 8.280 nan 0.000 0.510 131 Y N 5.580 126.001 120.300 0.202 0.000 2.342 131 Y HA 0.407 4.955 4.550 -0.003 0.000 0.338 131 Y C -1.691 174.397 175.900 0.313 0.000 0.965 131 Y CA -2.478 55.766 58.100 0.240 0.000 1.159 131 Y CB 0.420 39.027 38.460 0.245 0.000 1.157 131 Y HN 0.502 nan 8.280 nan 0.000 0.486 132 F N 6.380 126.108 119.950 -0.371 0.000 2.371 132 F HA 0.745 5.270 4.527 -0.003 0.000 0.363 132 F C -0.540 174.923 175.800 -0.561 0.000 1.122 132 F CA -0.813 56.956 58.000 -0.384 0.000 1.129 132 F CB 0.297 39.194 39.000 -0.172 0.000 1.173 132 F HN 0.664 nan 8.300 nan 0.000 0.489 133 A N 5.975 128.181 122.820 -1.024 0.000 2.317 133 A HA 0.490 4.808 4.320 -0.003 0.000 0.327 133 A C -0.969 176.133 177.584 -0.803 0.000 1.178 133 A CA -0.480 51.083 52.037 -0.790 0.000 0.817 133 A CB 0.177 18.973 19.000 -0.340 0.000 1.189 133 A HN 0.951 nan 8.150 nan 0.000 0.489 134 Y N 0.504 120.520 120.300 -0.474 0.000 2.563 134 Y HA 0.583 5.132 4.550 -0.002 0.000 0.250 134 Y C 0.686 176.517 175.900 -0.115 0.000 1.126 134 Y CA -0.075 57.825 58.100 -0.333 0.000 1.231 134 Y CB -0.089 38.235 38.460 -0.227 0.000 1.288 134 Y HN 0.699 nan 8.280 nan 0.000 0.537 135 G N 0.600 109.173 108.800 -0.378 0.000 3.340 135 G HA2 0.201 4.160 3.960 -0.003 0.000 0.176 135 G HA3 0.201 4.160 3.960 -0.003 0.000 0.176 135 G C 0.638 175.403 174.900 -0.224 0.000 1.103 135 G CA -0.054 44.931 45.100 -0.191 0.000 0.779 135 G HN 0.183 nan 8.290 nan 0.000 0.673 136 S N -1.005 114.535 115.700 -0.267 0.000 2.474 136 S HA -0.003 4.466 4.470 -0.003 0.000 0.235 136 S C 1.184 175.621 174.600 -0.272 0.000 0.997 136 S CA 0.534 58.559 58.200 -0.293 0.000 0.949 136 S CB -0.942 62.082 63.200 -0.294 0.000 0.766 136 S HN 0.475 nan 8.310 nan 0.000 0.517 140 N N 0.787 119.462 118.700 -0.041 0.000 2.205 140 N HA 0.244 4.983 4.740 -0.003 0.000 0.201 140 N C 1.223 176.701 175.510 -0.053 0.000 1.128 140 N CA 0.151 53.217 53.050 0.027 0.000 0.867 140 N CB 0.662 39.302 38.487 0.254 0.000 0.996 140 N HN 0.224 nan 8.380 nan 0.000 0.503 141 A N 2.090 124.850 122.820 -0.100 0.000 1.898 141 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 141 A C 2.347 179.891 177.584 -0.066 0.000 1.181 141 A CA 0.859 52.864 52.037 -0.054 0.000 0.620 141 A CB -0.446 18.526 19.000 -0.046 0.000 0.819 141 A HN 0.263 nan 8.150 nan 0.000 0.442 142 R N -1.355 119.051 120.500 -0.156 0.000 2.075 142 R HA -0.049 4.290 4.340 -0.003 0.000 0.232 142 R C 1.940 178.228 176.300 -0.021 0.000 1.126 142 R CA 1.532 57.570 56.100 -0.103 0.000 0.963 142 R CB -0.527 29.690 30.300 -0.139 0.000 0.858 142 R HN 0.650 nan 8.270 nan 0.000 0.435 143 F N 1.320 121.216 119.950 -0.090 0.000 2.091 143 F HA -0.290 4.236 4.527 -0.003 0.000 0.299 143 F C 2.692 178.422 175.800 -0.116 0.000 1.103 143 F CA 1.089 58.977 58.000 -0.187 0.000 1.228 143 F CB -0.269 38.582 39.000 -0.248 0.000 0.984 143 F HN 0.091 nan 8.300 nan 0.000 0.477 144 Q N 0.551 120.433 119.800 0.136 0.000 2.084 144 Q HA -0.213 4.126 4.340 -0.003 0.000 0.202 144 Q C 2.067 178.096 176.000 0.048 0.000 0.978 144 Q CA 1.519 57.369 55.803 0.078 0.000 0.844 144 Q CB -0.245 28.530 28.738 0.062 0.000 0.898 144 Q HN 0.427 nan 8.270 nan 0.000 0.426 145 K N 0.177 120.602 120.400 0.041 0.000 2.147 145 K HA -0.104 4.215 4.320 -0.003 0.000 0.205 145 K C 1.811 178.439 176.600 0.045 0.000 1.049 145 K CA 1.173 57.483 56.287 0.037 0.000 0.936 145 K CB -0.062 32.458 32.500 0.034 0.000 0.722 145 K HN 0.122 nan 8.250 nan 0.000 0.446 146 A N 0.277 123.130 122.820 0.055 0.000 2.218 146 A HA 0.196 4.514 4.320 -0.003 0.000 0.209 146 A C 1.370 178.958 177.584 0.007 0.000 1.168 146 A CA 0.732 52.803 52.037 0.058 0.000 0.804 146 A CB -0.214 18.852 19.000 0.111 0.000 0.834 146 A HN 0.395 nan 8.150 nan 0.000 0.482 147 G N -1.071 107.733 108.800 0.006 0.000 2.160 147 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.251 147 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.251 147 G C 0.823 175.726 174.900 0.005 0.000 1.008 147 G CA 0.945 46.054 45.100 0.016 0.000 0.724 147 G HN 1.640 nan 8.290 nan 0.000 0.514 148 V N -3.279 116.558 119.914 -0.127 0.000 3.528 148 V HA 0.418 4.537 4.120 -0.003 0.000 0.294 148 V C 1.567 177.445 176.094 -0.359 0.000 1.404 148 V CA 1.377 63.469 62.300 -0.345 0.000 1.065 148 V CB 0.724 32.274 31.823 -0.455 0.000 0.904 148 V HN 0.121 nan 8.190 nan 0.000 0.435 149 D N 2.491 122.829 120.400 -0.104 0.000 2.221 149 D HA -0.250 4.389 4.640 -0.003 0.000 0.204 149 D C 1.964 178.213 176.300 -0.084 0.000 0.982 149 D CA 2.016 56.019 54.000 0.005 0.000 0.857 149 D CB -0.275 40.600 40.800 0.126 0.000 0.934 149 D HN 0.925 nan 8.370 nan 0.000 0.475 150 H N -2.204 116.774 119.070 -0.153 0.000 2.492 150 H HA -0.163 4.392 4.556 -0.003 0.000 0.296 150 H C 1.185 176.366 175.328 -0.246 0.000 1.095 150 H CA 1.423 57.342 56.048 -0.215 0.000 1.281 150 H CB -0.718 28.858 29.762 -0.311 0.000 1.374 150 H HN 0.233 nan 8.280 nan 0.000 0.545 151 Y N -0.564 119.290 120.300 -0.744 0.000 2.519 151 Y HA 0.121 4.669 4.550 -0.003 0.000 0.287 151 Y C 0.587 175.912 175.900 -0.958 0.000 1.128 151 Y CA -0.085 57.511 58.100 -0.841 0.000 1.282 151 Y CB 0.058 37.825 38.460 -1.155 0.000 1.027 151 Y HN 0.233 nan 8.280 nan 0.000 0.551 152 F N -0.892 118.864 119.950 -0.323 0.000 2.791 152 F HA 0.271 4.796 4.527 -0.003 0.000 0.308 152 F C 0.948 176.748 175.800 0.001 0.000 1.138 152 F CA -0.192 57.561 58.000 -0.411 0.000 1.294 152 F CB 0.101 38.499 39.000 -1.002 0.000 0.975 152 F HN -0.088 nan 8.300 nan 0.000 0.512 153 Q N -0.384 119.480 119.800 0.108 0.000 2.172 153 Q HA 0.077 4.415 4.340 -0.003 0.000 0.217 153 Q C -0.179 175.906 176.000 0.142 0.000 0.832 153 Q CA 0.037 55.934 55.803 0.156 0.000 1.010 153 Q CB 0.515 29.312 28.738 0.099 0.000 1.133 153 Q HN 0.074 nan 8.270 nan 0.000 0.489 154 D N 1.551 122.039 120.400 0.146 0.000 2.749 154 D HA 0.140 4.779 4.640 -0.003 0.000 0.338 154 D C -2.547 173.842 176.300 0.148 0.000 1.236 154 D CA -2.155 51.914 54.000 0.115 0.000 0.845 154 D CB 0.814 41.647 40.800 0.055 0.000 1.080 154 D HN -0.022 nan 8.370 nan 0.000 0.497 155 P HA -0.008 nan 4.420 nan 0.000 0.271 155 P C 1.185 178.481 177.300 -0.006 0.000 1.220 155 P CA -0.311 62.794 63.100 0.008 0.000 0.768 155 P CB 1.989 33.653 31.700 -0.060 0.000 0.848 156 V N 2.321 122.196 119.914 -0.066 0.000 2.453 156 V HA 0.083 4.201 4.120 -0.003 0.000 0.247 156 V C 1.494 177.541 176.094 -0.078 0.000 1.048 156 V CA 2.222 64.485 62.300 -0.061 0.000 1.049 156 V CB -1.484 30.232 31.823 -0.178 0.000 0.672 156 V HN 1.092 nan 8.190 nan 0.000 0.457 157 G N -0.281 108.417 108.800 -0.172 0.000 2.352 157 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.324 157 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.324 157 G C -0.266 174.529 174.900 -0.175 0.000 1.249 157 G CA -0.253 44.766 45.100 -0.134 0.000 1.053 157 G HN 0.466 nan 8.290 nan 0.000 0.492 158 R N 0.459 120.919 120.500 -0.067 0.000 2.585 158 R HA 0.492 4.831 4.340 -0.003 0.000 0.275 158 R C 0.168 176.445 176.300 -0.038 0.000 1.018 158 R CA 0.862 56.931 56.100 -0.052 0.000 1.072 158 R CB -0.016 30.291 30.300 0.011 0.000 0.953 158 R HN 1.803 nan 8.270 nan 0.000 0.419 159 A N 4.180 127.001 122.820 0.002 0.000 2.449 159 A HA 0.519 4.837 4.320 -0.003 0.000 0.302 159 A C -1.246 176.375 177.584 0.061 0.000 1.048 159 A CA -0.768 51.300 52.037 0.052 0.000 0.708 159 A CB 2.045 21.125 19.000 0.133 0.000 1.274 159 A HN 0.498 nan 8.150 nan 0.000 0.410 160 V N 2.046 121.948 119.914 -0.021 0.000 2.483 160 V HA 0.564 4.682 4.120 -0.003 0.000 0.295 160 V C -0.790 175.237 176.094 -0.111 0.000 1.035 160 V CA -0.474 61.791 62.300 -0.058 0.000 0.896 160 V CB 1.409 33.205 31.823 -0.045 0.000 0.986 160 V HN 0.787 nan 8.190 nan 0.000 0.447 161 L N 5.853 127.005 121.223 -0.119 0.000 2.372 161 L HA 0.544 4.883 4.340 -0.003 0.000 0.273 161 L C -0.256 176.611 176.870 -0.006 0.000 0.989 161 L CA -0.175 54.567 54.840 -0.164 0.000 0.841 161 L CB 1.208 43.050 42.059 -0.362 0.000 1.225 161 L HN 0.540 nan 8.230 nan 0.000 0.414 162 K N 3.551 123.973 120.400 0.037 0.000 2.143 162 K HA 0.693 5.011 4.320 -0.003 0.000 0.272 162 K C 0.711 177.405 176.600 0.157 0.000 1.001 162 K CA 0.037 56.370 56.287 0.077 0.000 0.915 162 K CB 1.328 33.857 32.500 0.048 0.000 1.047 162 K HN 0.863 nan 8.250 nan 0.000 0.458 163 G N 1.368 110.230 108.800 0.102 0.000 2.179 163 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.220 163 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.220 163 G C -0.775 174.032 174.900 -0.156 0.000 0.990 163 G CA -0.318 44.770 45.100 -0.020 0.000 0.646 163 G HN 0.499 nan 8.290 nan 0.000 0.517 164 Y N 0.461 120.742 120.300 -0.032 0.000 2.536 164 Y HA 0.703 5.251 4.550 -0.002 0.000 0.347 164 Y C 0.393 176.279 175.900 -0.024 0.000 1.000 164 Y CA -0.555 57.521 58.100 -0.040 0.000 1.051 164 Y CB 2.279 40.700 38.460 -0.066 0.000 1.259 164 Y HN 0.059 nan 8.280 nan 0.000 0.468 165 T N 1.101 115.726 114.554 0.118 0.000 2.829 165 T HA 0.328 4.676 4.350 -0.003 0.000 0.280 165 T C -0.454 174.266 174.700 0.034 0.000 0.999 165 T CA -0.868 61.275 62.100 0.071 0.000 0.983 165 T CB 1.107 69.984 68.868 0.014 0.000 0.968 165 T HN 0.492 nan 8.240 nan 0.000 0.446 166 T N 5.187 119.775 114.554 0.057 0.000 2.779 166 T HA 0.369 4.717 4.350 -0.003 0.000 0.296 166 T C 0.291 174.979 174.700 -0.020 0.000 0.938 166 T CA -0.158 61.943 62.100 0.000 0.000 1.119 166 T CB 0.093 69.057 68.868 0.160 0.000 0.891 166 T HN 0.352 nan 8.240 nan 0.000 0.526 167 R N 1.646 122.074 120.500 -0.120 0.000 2.808 167 R HA 0.429 4.767 4.340 -0.003 0.000 0.272 167 R C -1.288 174.866 176.300 -0.243 0.000 0.995 167 R CA -0.867 55.241 56.100 0.015 0.000 0.917 167 R CB 1.563 31.912 30.300 0.080 0.000 1.217 167 R HN 0.449 nan 8.270 nan 0.000 0.471 168 F N 0.938 121.016 119.950 0.212 0.000 2.344 168 F HA 0.170 4.695 4.527 -0.003 0.000 0.344 168 F C 1.355 177.222 175.800 0.111 0.000 1.140 168 F CA -0.361 57.744 58.000 0.176 0.000 1.256 168 F CB 1.107 40.203 39.000 0.161 0.000 1.573 168 F HN 0.564 nan 8.300 nan 0.000 0.547 169 T N -1.854 112.758 114.554 0.096 0.000 3.023 169 T HA 0.216 4.564 4.350 -0.003 0.000 0.253 169 T C 0.263 174.972 174.700 0.014 0.000 1.038 169 T CA -0.063 62.072 62.100 0.058 0.000 0.962 169 T CB -0.017 68.864 68.868 0.021 0.000 1.018 169 T HN 0.192 nan 8.240 nan 0.000 0.521 170 L N 2.808 124.035 121.223 0.006 0.000 2.278 170 L HA 0.489 4.827 4.340 -0.003 0.000 0.287 170 L C -0.010 176.859 176.870 -0.001 0.000 1.072 170 L CA -0.377 54.436 54.840 -0.045 0.000 0.819 170 L CB 0.736 42.742 42.059 -0.088 0.000 1.176 170 L HN -0.043 nan 8.230 nan 0.000 0.435 171 K N 5.804 126.198 120.400 -0.010 0.000 2.227 171 K HA 0.431 4.749 4.320 -0.003 0.000 0.280 171 K C -0.833 175.762 176.600 -0.008 0.000 1.041 171 K CA -0.375 55.914 56.287 0.003 0.000 0.905 171 K CB 0.660 33.164 32.500 0.006 0.000 1.068 171 K HN 0.587 nan 8.250 nan 0.000 0.470 172 R N 2.643 123.140 120.500 -0.004 0.000 2.930 172 R HA 0.242 4.581 4.340 -0.003 0.000 0.257 172 R C 0.982 177.281 176.300 -0.002 0.000 1.107 172 R CA -0.696 55.398 56.100 -0.009 0.000 0.999 172 R CB 0.433 30.720 30.300 -0.021 0.000 1.209 172 R HN 0.643 nan 8.270 nan 0.000 0.486 173 E N 0.677 120.875 120.200 -0.004 0.000 2.153 173 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 173 E C 0.354 176.956 176.600 0.003 0.000 0.988 173 E CA 1.633 58.031 56.400 -0.002 0.000 0.811 173 E CB 0.150 29.846 29.700 -0.006 0.000 0.746 173 E HN 0.515 nan 8.360 nan 0.000 0.466 174 D N -0.547 119.858 120.400 0.008 0.000 2.328 174 D HA 0.145 4.784 4.640 -0.003 0.000 0.221 174 D C 0.798 177.119 176.300 0.035 0.000 1.072 174 D CA 0.533 54.546 54.000 0.021 0.000 0.850 174 D CB 0.573 41.391 40.800 0.029 0.000 0.922 174 D HN 0.148 nan 8.370 nan 0.000 0.516 175 G N -1.128 107.687 108.800 0.025 0.000 2.331 175 G HA2 0.125 4.083 3.960 -0.003 0.000 0.402 175 G HA3 0.125 4.083 3.960 -0.003 0.000 0.402 175 G C -0.935 173.984 174.900 0.032 0.000 1.275 175 G CA -0.450 44.669 45.100 0.031 0.000 1.003 175 G HN 0.151 nan 8.290 nan 0.000 0.500 176 S N -0.204 115.537 115.700 0.070 0.000 2.730 176 S HA 0.874 5.343 4.470 -0.003 0.000 0.284 176 S C 0.138 174.797 174.600 0.098 0.000 1.153 176 S CA -0.775 57.490 58.200 0.108 0.000 0.995 176 S CB 1.236 64.548 63.200 0.187 0.000 1.058 176 S HN 0.685 nan 8.310 nan 0.000 0.552 177 R N 0.190 120.742 120.500 0.086 0.000 2.873 177 R HA 0.712 5.050 4.340 -0.003 0.000 0.264 177 R C -0.230 176.210 176.300 0.234 0.000 1.026 177 R CA -0.888 55.244 56.100 0.053 0.000 1.002 177 R CB 0.998 31.234 30.300 -0.107 0.000 1.174 177 R HN 0.690 nan 8.270 nan 0.000 0.488 178 A N 0.561 123.545 122.820 0.275 0.000 2.346 178 A HA 0.415 4.733 4.320 -0.003 0.000 0.252 178 A C -0.293 177.444 177.584 0.255 0.000 1.089 178 A CA 0.297 52.298 52.037 -0.061 0.000 0.797 178 A CB 0.327 19.345 19.000 0.030 0.000 1.047 178 A HN 0.678 nan 8.150 nan 0.000 0.494 182 E N 2.729 122.823 120.200 -0.176 0.000 1.852 182 E HA 0.158 4.506 4.350 -0.003 0.000 0.276 182 E C -0.491 175.936 176.600 -0.288 0.000 1.163 182 E CA 0.122 56.198 56.400 -0.541 0.000 1.117 182 E CB 0.311 29.658 29.700 -0.588 0.000 1.124 182 E HN 0.566 nan 8.360 nan 0.000 0.458 183 D N 2.173 122.451 120.400 -0.203 0.000 2.503 183 D HA 0.134 4.773 4.640 -0.003 0.000 0.218 183 D C 1.075 177.322 176.300 -0.089 0.000 1.183 183 D CA 0.267 54.202 54.000 -0.109 0.000 0.827 183 D CB 0.586 41.352 40.800 -0.056 0.000 1.034 183 D HN 0.485 nan 8.370 nan 0.000 0.510 184 G N -0.503 108.225 108.800 -0.119 0.000 2.175 184 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.244 184 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.244 184 G C 0.728 175.610 174.900 -0.030 0.000 0.982 184 G CA 0.036 45.092 45.100 -0.073 0.000 0.641 184 G HN 0.766 nan 8.290 nan 0.000 0.527 185 G N -0.593 108.199 108.800 -0.015 0.000 2.489 185 G HA2 0.707 4.665 3.960 -0.003 0.000 0.271 185 G HA3 0.707 4.665 3.960 -0.003 0.000 0.271 185 G C 0.316 175.247 174.900 0.053 0.000 1.427 185 G CA 0.968 46.083 45.100 0.025 0.000 1.057 185 G HN 1.529 nan 8.290 nan 0.000 0.532 186 T N -4.051 110.552 114.554 0.082 0.000 2.909 186 T HA 0.654 5.003 4.350 -0.003 0.000 0.299 186 T C -0.593 174.176 174.700 0.116 0.000 1.073 186 T CA -0.584 61.569 62.100 0.087 0.000 0.999 186 T CB 2.085 70.993 68.868 0.067 0.000 1.098 186 T HN 0.700 nan 8.240 nan 0.000 0.477 187 T N 0.494 115.077 114.554 0.048 0.000 2.778 187 T HA 0.628 4.976 4.350 -0.003 0.000 0.293 187 T C -1.730 172.779 174.700 -0.319 0.000 1.144 187 T CA -0.652 61.418 62.100 -0.051 0.000 1.010 187 T CB 1.914 70.847 68.868 0.108 0.000 1.325 187 T HN 0.791 nan 8.240 nan 0.000 0.515 188 E N -0.522 119.241 120.200 -0.728 0.000 2.369 188 E HA 0.663 5.011 4.350 -0.003 0.000 0.270 188 E C -0.539 175.927 176.600 -0.223 0.000 0.909 188 E CA -1.186 54.898 56.400 -0.527 0.000 0.775 188 E CB 2.274 31.444 29.700 -0.884 0.000 1.270 188 E HN 0.843 nan 8.360 nan 0.000 0.445 189 G N -0.133 108.605 108.800 -0.102 0.000 2.706 189 G HA2 0.486 4.444 3.960 -0.003 0.000 0.307 189 G HA3 0.486 4.444 3.960 -0.003 0.000 0.307 189 G C -1.502 173.159 174.900 -0.398 0.000 1.307 189 G CA -0.499 44.334 45.100 -0.446 0.000 0.790 189 G HN 0.273 nan 8.290 nan 0.000 0.503 190 V N 0.461 119.994 119.914 -0.635 0.000 2.459 190 V HA 0.579 4.697 4.120 -0.003 0.000 0.295 190 V C -0.607 175.102 176.094 -0.641 0.000 1.029 190 V CA -0.670 61.201 62.300 -0.714 0.000 0.874 190 V CB 1.389 32.510 31.823 -1.170 0.000 0.985 190 V HN 0.648 nan 8.190 nan 0.000 0.438 191 L N 5.936 126.907 121.223 -0.420 0.000 2.272 191 L HA 0.574 4.912 4.340 -0.003 0.000 0.289 191 L C -1.037 175.658 176.870 -0.292 0.000 1.032 191 L CA 0.114 54.821 54.840 -0.221 0.000 0.810 191 L CB 0.679 42.660 42.059 -0.131 0.000 1.205 191 L HN 0.538 nan 8.230 nan 0.000 0.422 192 Y N 3.904 124.178 120.300 -0.042 0.000 2.387 192 Y HA 0.520 5.068 4.550 -0.003 0.000 0.336 192 Y C 0.225 176.111 175.900 -0.023 0.000 1.067 192 Y CA -0.570 57.535 58.100 0.009 0.000 1.114 192 Y CB 1.261 39.807 38.460 0.143 0.000 1.208 192 Y HN 0.480 nan 8.280 nan 0.000 0.458 193 R N 5.256 125.793 120.500 0.062 0.000 2.202 193 R HA 0.543 4.881 4.340 -0.003 0.000 0.334 193 R C -1.086 175.093 176.300 -0.201 0.000 1.036 193 R CA -0.295 55.670 56.100 -0.224 0.000 0.878 193 R CB -0.003 30.195 30.300 -0.170 0.000 1.067 193 R HN 0.855 nan 8.270 nan 0.000 0.457 194 I N 1.477 121.878 120.570 -0.280 0.000 2.785 194 I HA 0.683 4.851 4.170 -0.003 0.000 0.302 194 I C -2.761 173.164 176.117 -0.321 0.000 1.069 194 I CA -3.501 57.580 61.300 -0.365 0.000 1.045 194 I CB 2.603 40.292 38.000 -0.519 0.000 1.236 194 I HN 0.406 nan 8.210 nan 0.000 0.429 195 P HA 0.092 nan 4.420 nan 0.000 0.274 195 P C -0.065 177.068 177.300 -0.278 0.000 1.231 195 P CA -0.047 62.900 63.100 -0.254 0.000 0.790 195 P CB 0.380 31.955 31.700 -0.209 0.000 0.951 196 Y N 2.374 122.527 120.300 -0.245 0.000 2.181 196 Y HA -0.308 4.240 4.550 -0.003 0.000 0.284 196 Y C 2.217 177.957 175.900 -0.267 0.000 1.179 196 Y CA 2.680 60.653 58.100 -0.213 0.000 1.179 196 Y CB -0.894 37.479 38.460 -0.146 0.000 0.973 196 Y HN 0.375 nan 8.280 nan 0.000 0.519 197 S N -0.499 115.012 115.700 -0.315 0.000 2.507 197 S HA -0.063 4.405 4.470 -0.003 0.000 0.235 197 S C 1.953 176.197 174.600 -0.593 0.000 0.988 197 S CA 0.598 58.577 58.200 -0.368 0.000 0.944 197 S CB -0.716 62.397 63.200 -0.145 0.000 0.762 197 S HN 0.487 nan 8.310 nan 0.000 0.526 198 A N 0.757 123.045 122.820 -0.887 0.000 2.208 198 A HA 0.383 4.701 4.320 -0.003 0.000 0.209 198 A C 1.913 179.267 177.584 -0.383 0.000 1.161 198 A CA 0.312 51.843 52.037 -0.842 0.000 0.782 198 A CB -0.470 17.837 19.000 -1.156 0.000 0.816 198 A HN 0.466 nan 8.150 nan 0.000 0.477 199 L N 0.743 121.707 121.223 -0.432 0.000 2.056 199 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 199 L C 2.751 179.476 176.870 -0.242 0.000 1.078 199 L CA 2.605 57.254 54.840 -0.317 0.000 0.749 199 L CB -0.602 41.158 42.059 -0.499 0.000 0.901 199 L HN 0.483 nan 8.230 nan 0.000 0.433 200 S N -1.758 113.760 115.700 -0.304 0.000 2.423 200 S HA -0.278 4.190 4.470 -0.003 0.000 0.231 200 S C 2.124 176.694 174.600 -0.051 0.000 1.014 200 S CA 1.061 59.137 58.200 -0.207 0.000 0.965 200 S CB -1.217 61.867 63.200 -0.194 0.000 0.785 200 S HN 0.574 nan 8.310 nan 0.000 0.495 201 Y N 2.600 122.844 120.300 -0.095 0.000 2.128 201 Y HA -0.072 4.477 4.550 -0.002 0.000 0.284 201 Y C 1.931 177.796 175.900 -0.058 0.000 1.154 201 Y CA 1.563 59.640 58.100 -0.038 0.000 1.149 201 Y CB -0.548 37.917 38.460 0.009 0.000 0.976 201 Y HN 0.229 nan 8.280 nan 0.000 0.505 202 L N -1.320 119.783 121.223 -0.199 0.000 2.046 202 L HA -0.248 4.090 4.340 -0.003 0.000 0.208 202 L C 2.237 178.854 176.870 -0.421 0.000 1.077 202 L CA 1.277 55.885 54.840 -0.387 0.000 0.747 202 L CB -0.865 41.055 42.059 -0.230 0.000 0.896 202 L HN 0.216 nan 8.230 nan 0.000 0.432 203 Y N 0.462 120.568 120.300 -0.323 0.000 2.207 203 Y HA -0.289 4.260 4.550 -0.002 0.000 0.287 203 Y C 2.685 178.428 175.900 -0.261 0.000 1.156 203 Y CA 1.370 59.335 58.100 -0.225 0.000 1.182 203 Y CB -0.464 37.960 38.460 -0.060 0.000 0.979 203 Y HN 0.144 nan 8.280 nan 0.000 0.521 204 K N 0.400 120.727 120.400 -0.122 0.000 2.031 204 K HA -0.191 4.127 4.320 -0.003 0.000 0.205 204 K C 2.398 178.835 176.600 -0.271 0.000 1.049 204 K CA 1.213 57.404 56.287 -0.161 0.000 0.939 204 K CB -0.158 32.265 32.500 -0.129 0.000 0.717 204 K HN 0.145 nan 8.250 nan 0.000 0.438 205 R N 0.567 120.787 120.500 -0.466 0.000 2.105 205 R HA -0.112 4.226 4.340 -0.003 0.000 0.239 205 R C 1.065 177.117 176.300 -0.413 0.000 1.135 205 R CA 1.671 57.489 56.100 -0.470 0.000 0.967 205 R CB 0.097 29.992 30.300 -0.676 0.000 0.861 205 R HN 0.222 nan 8.270 nan 0.000 0.442 206 E N -0.690 119.190 120.200 -0.532 0.000 2.465 206 E HA 0.072 4.420 4.350 -0.003 0.000 0.191 206 E C 0.597 177.086 176.600 -0.186 0.000 1.053 206 E CA 0.661 56.732 56.400 -0.548 0.000 0.869 206 E CB 0.733 29.779 29.700 -1.091 0.000 0.977 206 E HN 0.572 nan 8.360 nan 0.000 0.483 207 G N 1.752 110.466 108.800 -0.143 0.000 2.273 207 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.280 207 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.280 207 G C 1.122 176.016 174.900 -0.011 0.000 1.047 207 G CA 0.494 45.572 45.100 -0.036 0.000 0.869 207 G HN 0.261 nan 8.290 nan 0.000 0.502 208 V N -0.234 119.643 119.914 -0.061 0.000 2.343 208 V HA -0.188 3.930 4.120 -0.003 0.000 0.247 208 V C 2.520 178.625 176.094 0.019 0.000 1.051 208 V CA 2.737 65.005 62.300 -0.052 0.000 1.036 208 V CB -0.258 31.434 31.823 -0.218 0.000 0.654 208 V HN 0.707 nan 8.190 nan 0.000 0.451 209 E N 0.592 120.817 120.200 0.042 0.000 2.204 209 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 209 E C 1.970 178.597 176.600 0.046 0.000 0.989 209 E CA 1.319 57.754 56.400 0.059 0.000 0.824 209 E CB -0.030 29.707 29.700 0.062 0.000 0.756 209 E HN 0.736 nan 8.360 nan 0.000 0.477 210 S N -0.075 115.644 115.700 0.032 0.000 2.634 210 S HA 0.132 4.600 4.470 -0.003 0.000 0.221 210 S C 0.872 175.492 174.600 0.033 0.000 0.952 210 S CA -0.148 58.070 58.200 0.030 0.000 0.930 210 S CB -0.238 62.973 63.200 0.019 0.000 0.780 210 S HN 0.399 nan 8.310 nan 0.000 0.498 211 L N 0.465 121.713 121.223 0.041 0.000 3.608 211 L HA -0.232 4.107 4.340 -0.003 0.000 0.422 211 L C 1.124 178.002 176.870 0.014 0.000 1.260 211 L CA 0.554 55.421 54.840 0.044 0.000 0.889 211 L CB -2.930 39.169 42.059 0.066 0.000 1.821 211 L HN 0.372 nan 8.230 nan 0.000 0.884 212 T N -2.560 112.005 114.554 0.018 0.000 2.755 212 T HA 0.054 4.402 4.350 -0.003 0.000 0.251 212 T C 0.462 175.086 174.700 -0.127 0.000 1.044 212 T CA 1.242 63.330 62.100 -0.021 0.000 1.154 212 T CB -0.016 68.893 68.868 0.069 0.000 0.866 212 T HN 0.270 nan 8.240 nan 0.000 0.416 213 Y N 1.241 121.531 120.300 -0.017 0.000 2.549 213 Y HA 0.560 5.109 4.550 -0.002 0.000 0.339 213 Y C 0.403 176.312 175.900 0.015 0.000 1.053 213 Y CA -1.569 56.547 58.100 0.026 0.000 1.105 213 Y CB 1.270 39.771 38.460 0.069 0.000 1.258 213 Y HN 0.054 nan 8.280 nan 0.000 0.478 214 R N 0.887 121.485 120.500 0.163 0.000 2.664 214 R HA 0.640 4.978 4.340 -0.003 0.000 0.286 214 R C -3.250 173.033 176.300 -0.029 0.000 0.967 214 R CA -2.289 53.810 56.100 -0.002 0.000 0.933 214 R CB 1.247 31.425 30.300 -0.202 0.000 1.146 214 R HN 0.213 nan 8.270 nan 0.000 0.468 215 P HA 0.126 nan 4.420 nan 0.000 0.269 215 P C -1.118 175.880 177.300 -0.504 0.000 1.209 215 P CA 0.001 62.754 63.100 -0.578 0.000 0.776 215 P CB 1.142 32.597 31.700 -0.408 0.000 0.876 216 A N 1.833 124.205 122.820 -0.747 0.000 2.588 216 A HA 0.830 5.148 4.320 -0.003 0.000 0.290 216 A C -1.777 175.186 177.584 -1.034 0.000 1.136 216 A CA -0.448 51.240 52.037 -0.582 0.000 0.681 216 A CB 0.989 19.862 19.000 -0.211 0.000 1.282 216 A HN 0.317 nan 8.150 nan 0.000 0.421 217 F N -0.315 119.631 119.950 -0.006 0.000 2.556 217 F HA 0.638 5.163 4.527 -0.003 0.000 0.314 217 F C 0.083 175.881 175.800 -0.003 0.000 1.106 217 F CA -0.573 57.434 58.000 0.011 0.000 0.911 217 F CB 2.562 41.591 39.000 0.048 0.000 1.190 217 F HN 0.643 nan 8.300 nan 0.000 0.448 218 V N -1.459 118.496 119.914 0.069 0.000 3.114 218 V HA 0.712 4.830 4.120 -0.003 0.000 0.308 218 V C -1.555 174.528 176.094 -0.018 0.000 1.168 218 V CA -0.852 61.419 62.300 -0.047 0.000 1.015 218 V CB 2.260 33.888 31.823 -0.324 0.000 1.050 218 V HN 0.538 nan 8.190 nan 0.000 0.433 219 D N 2.139 122.530 120.400 -0.016 0.000 2.193 219 D HA 0.707 5.345 4.640 -0.003 0.000 0.244 219 D C -0.058 176.201 176.300 -0.068 0.000 1.064 219 D CA 0.033 54.041 54.000 0.014 0.000 0.845 219 D CB 1.913 42.767 40.800 0.090 0.000 1.148 219 D HN 1.072 nan 8.370 nan 0.000 0.464 220 V N -0.853 119.033 119.914 -0.047 0.000 3.102 220 V HA 0.608 4.727 4.120 -0.003 0.000 0.312 220 V C -0.527 175.609 176.094 0.069 0.000 1.135 220 V CA -0.991 61.249 62.300 -0.100 0.000 1.022 220 V CB 2.380 33.997 31.823 -0.343 0.000 1.056 220 V HN 0.388 nan 8.190 nan 0.000 0.436 221 E N 1.098 121.313 120.200 0.026 0.000 2.151 221 E HA 0.763 5.111 4.350 -0.003 0.000 0.275 221 E C -0.666 175.938 176.600 0.007 0.000 0.936 221 E CA -0.599 55.800 56.400 -0.001 0.000 0.777 221 E CB 1.658 31.320 29.700 -0.064 0.000 1.108 221 E HN 1.280 nan 8.360 nan 0.000 0.401 222 A N 2.773 125.633 122.820 0.066 0.000 2.429 222 A HA 0.595 4.913 4.320 -0.003 0.000 0.289 222 A C 0.284 177.919 177.584 0.085 0.000 1.043 222 A CA -0.056 52.014 52.037 0.055 0.000 0.722 222 A CB 1.191 20.184 19.000 -0.012 0.000 1.243 222 A HN 0.819 nan 8.150 nan 0.000 0.415 223 G N 1.207 110.022 108.800 0.025 0.000 2.246 223 G HA2 0.190 4.148 3.960 -0.003 0.000 0.273 223 G HA3 0.190 4.148 3.960 -0.003 0.000 0.273 223 G C 1.639 176.530 174.900 -0.015 0.000 1.055 223 G CA 1.198 46.311 45.100 0.022 0.000 0.851 223 G HN 2.877 nan 8.290 nan 0.000 0.500 224 G N -1.369 107.395 108.800 -0.060 0.000 2.166 224 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.260 224 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.260 224 G C 0.349 175.127 174.900 -0.204 0.000 0.986 224 G CA 1.510 46.540 45.100 -0.117 0.000 0.683 224 G HN 1.483 nan 8.290 nan 0.000 0.527 225 R N -0.443 119.929 120.500 -0.212 0.000 2.807 225 R HA 0.605 4.943 4.340 -0.003 0.000 0.276 225 R C -0.887 175.187 176.300 -0.377 0.000 0.979 225 R CA -0.906 55.017 56.100 -0.295 0.000 0.928 225 R CB 0.981 31.136 30.300 -0.240 0.000 1.191 225 R HN 0.200 nan 8.270 nan 0.000 0.471 226 H N 2.559 121.473 119.070 -0.260 0.000 2.488 226 H HA 0.253 4.807 4.556 -0.003 0.000 0.322 226 H C -1.096 173.986 175.328 -0.410 0.000 1.078 226 H CA -0.071 55.856 56.048 -0.203 0.000 1.260 226 H CB 1.005 30.684 29.762 -0.138 0.000 1.425 226 H HN 0.482 nan 8.280 nan 0.000 0.471 227 Y N 1.825 122.099 120.300 -0.043 0.000 2.341 227 Y HA 0.277 4.825 4.550 -0.003 0.000 0.338 227 Y C 0.414 176.242 175.900 -0.120 0.000 0.965 227 Y CA -0.716 57.286 58.100 -0.163 0.000 1.108 227 Y CB 1.609 39.922 38.460 -0.244 0.000 1.180 227 Y HN 0.308 nan 8.280 nan 0.000 0.458 228 K N 2.382 122.750 120.400 -0.054 0.000 2.138 228 K HA 0.255 4.574 4.320 -0.003 0.000 0.263 228 K C -0.838 175.748 176.600 -0.024 0.000 0.965 228 K CA -0.747 55.451 56.287 -0.148 0.000 0.868 228 K CB 1.030 33.205 32.500 -0.542 0.000 1.083 228 K HN 0.653 nan 8.250 nan 0.000 0.443 229 D N 0.638 121.089 120.400 0.086 0.000 2.746 229 D HA -0.155 4.483 4.640 -0.003 0.000 0.236 229 D C -0.710 175.782 176.300 0.321 0.000 1.129 229 D CA 0.555 54.684 54.000 0.215 0.000 0.691 229 D CB -1.673 39.176 40.800 0.082 0.000 1.077 229 D HN 0.453 nan 8.370 nan 0.000 0.432 230 C N 0.624 120.069 119.300 0.241 0.000 2.637 230 C HA 0.357 4.816 4.460 -0.003 0.000 0.418 230 C C 1.162 176.269 174.990 0.194 0.000 1.319 230 C CA -0.992 58.169 59.018 0.238 0.000 1.949 230 C CB -0.034 27.786 27.740 0.133 0.000 2.639 230 C HN 0.419 nan 8.230 nan 0.000 0.594 231 L N 4.021 125.352 121.223 0.180 0.000 2.380 231 L HA 0.505 4.843 4.340 -0.003 0.000 0.273 231 L C 0.389 177.252 176.870 -0.012 0.000 1.138 231 L CA 1.344 56.127 54.840 -0.096 0.000 0.832 231 L CB 0.718 42.798 42.059 0.034 0.000 1.124 231 L HN 0.875 nan 8.230 nan 0.000 0.454 232 T N 3.512 117.901 114.554 -0.275 0.000 2.696 232 T HA 0.664 5.012 4.350 -0.003 0.000 0.291 232 T C -1.490 172.944 174.700 -0.442 0.000 1.095 232 T CA -0.438 61.625 62.100 -0.061 0.000 1.026 232 T CB 0.606 69.581 68.868 0.178 0.000 1.390 232 T HN 0.281 nan 8.240 nan 0.000 0.513 233 F N 1.085 121.150 119.950 0.191 0.000 2.540 233 F HA 0.725 5.250 4.527 -0.003 0.000 0.317 233 F C -0.487 175.525 175.800 0.354 0.000 1.104 233 F CA -0.786 57.298 58.000 0.140 0.000 0.913 233 F CB 1.780 40.764 39.000 -0.026 0.000 1.170 233 F HN 0.264 nan 8.300 nan 0.000 0.450 234 L N 3.064 124.557 121.223 0.450 0.000 2.381 234 L HA 0.605 4.943 4.340 -0.003 0.000 0.268 234 L C -0.691 176.288 176.870 0.182 0.000 0.997 234 L CA -1.359 53.683 54.840 0.338 0.000 0.818 234 L CB 2.122 44.269 42.059 0.146 0.000 1.310 234 L HN 0.240 nan 8.230 nan 0.000 0.416 235 V N 3.151 123.037 119.914 -0.046 0.000 2.655 235 V HA -0.014 4.104 4.120 -0.003 0.000 0.300 235 V C 1.165 177.162 176.094 -0.163 0.000 1.044 235 V CA 0.278 62.360 62.300 -0.364 0.000 1.095 235 V CB 1.200 32.827 31.823 -0.327 0.000 0.952 235 V HN 0.652 nan 8.190 nan 0.000 0.485 236 L N 2.748 123.867 121.223 -0.172 0.000 2.127 236 L HA 0.056 4.394 4.340 -0.003 0.000 0.203 236 L C 0.754 177.579 176.870 -0.074 0.000 1.080 236 L CA 0.830 55.623 54.840 -0.078 0.000 0.768 236 L CB 0.017 42.053 42.059 -0.039 0.000 0.924 236 L HN 0.613 nan 8.230 nan 0.000 0.444 237 Q N 0.982 120.728 119.800 -0.090 0.000 2.462 237 Q HA 0.264 4.602 4.340 -0.003 0.000 0.247 237 Q C -1.027 174.934 176.000 -0.064 0.000 1.044 237 Q CA 0.125 55.890 55.803 -0.062 0.000 0.803 237 Q CB 1.058 29.767 28.738 -0.048 0.000 1.190 237 Q HN 0.025 nan 8.270 nan 0.000 0.507 238 K N 1.769 122.140 120.400 -0.048 0.000 2.205 238 K HA 0.356 4.674 4.320 -0.003 0.000 0.279 238 K C -0.156 176.435 176.600 -0.015 0.000 1.027 238 K CA -0.254 56.013 56.287 -0.035 0.000 0.932 238 K CB 1.274 33.761 32.500 -0.022 0.000 1.032 238 K HN 0.468 nan 8.250 nan 0.000 0.466 239 E N 0.686 120.885 120.200 -0.002 0.000 2.339 239 E HA 0.398 4.746 4.350 -0.003 0.000 0.262 239 E C -0.830 175.789 176.600 0.030 0.000 0.934 239 E CA -1.143 55.264 56.400 0.010 0.000 0.802 239 E CB 1.694 31.399 29.700 0.008 0.000 1.275 239 E HN 0.630 nan 8.360 nan 0.000 0.427 240 A N 1.280 124.119 122.820 0.031 0.000 2.555 240 A HA -0.023 4.295 4.320 -0.003 0.000 0.233 240 A C 0.085 177.708 177.584 0.066 0.000 1.060 240 A CA 0.286 52.351 52.037 0.046 0.000 0.759 240 A CB -0.060 18.960 19.000 0.035 0.000 0.995 240 A HN 0.524 nan 8.150 nan 0.000 0.506 241 E N 0.368 120.624 120.200 0.093 0.000 2.360 241 E HA 0.368 4.716 4.350 -0.003 0.000 0.269 241 E C -0.020 176.629 176.600 0.081 0.000 1.022 241 E CA 0.252 56.732 56.400 0.133 0.000 0.887 241 E CB 0.571 30.388 29.700 0.194 0.000 0.990 241 E HN 0.608 nan 8.360 nan 0.000 0.426 242 I N -1.723 118.899 120.570 0.087 0.000 3.002 242 I HA 0.696 4.864 4.170 -0.003 0.000 0.310 242 I C -0.374 175.749 176.117 0.010 0.000 1.087 242 I CA -1.419 59.901 61.300 0.033 0.000 1.017 242 I CB 1.767 39.784 38.000 0.028 0.000 1.226 242 I HN 0.406 nan 8.210 nan 0.000 0.443 243 A N 3.632 126.422 122.820 -0.049 0.000 2.462 243 A HA 0.541 4.859 4.320 -0.003 0.000 0.243 243 A C -2.374 175.178 177.584 -0.054 0.000 1.076 243 A CA -1.028 50.941 52.037 -0.113 0.000 0.773 243 A CB -0.746 18.191 19.000 -0.104 0.000 1.010 243 A HN 0.639 nan 8.150 nan 0.000 0.493 244 P HA 0.280 nan 4.420 nan 0.000 0.274 244 P C -2.689 174.650 177.300 0.065 0.000 1.237 244 P CA -1.393 61.745 63.100 0.064 0.000 0.793 244 P CB 0.012 31.800 31.700 0.146 0.000 0.977 245 P HA 0.088 nan 4.420 nan 0.000 0.274 245 P C 0.915 178.304 177.300 0.148 0.000 1.237 245 P CA -0.085 63.108 63.100 0.155 0.000 0.793 245 P CB 0.797 32.660 31.700 0.272 0.000 0.977 246 Q N 0.883 120.772 119.800 0.148 0.000 2.084 246 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 246 Q C 2.150 178.199 176.000 0.081 0.000 0.978 246 Q CA 1.506 57.360 55.803 0.085 0.000 0.844 246 Q CB -0.420 28.361 28.738 0.073 0.000 0.898 246 Q HN 0.597 nan 8.270 nan 0.000 0.426 247 H N -0.982 118.118 119.070 0.050 0.000 2.290 247 H HA -0.218 4.337 4.556 -0.003 0.000 0.298 247 H C 1.890 177.261 175.328 0.072 0.000 1.087 247 H CA 1.708 57.784 56.048 0.047 0.000 1.291 247 H CB -1.316 28.474 29.762 0.046 0.000 1.369 247 H HN 0.447 nan 8.280 nan 0.000 0.492 248 Y N 1.846 121.560 120.300 -0.977 0.000 2.181 248 Y HA -0.222 4.326 4.550 -0.003 0.000 0.288 248 Y C 3.180 178.941 175.900 -0.232 0.000 1.146 248 Y CA 2.317 60.053 58.100 -0.607 0.000 1.164 248 Y CB -0.428 37.691 38.460 -0.568 0.000 0.982 248 Y HN 0.371 nan 8.280 nan 0.000 0.515 249 Q N 0.134 119.834 119.800 -0.167 0.000 2.124 249 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 249 Q C 2.133 178.027 176.000 -0.177 0.000 0.977 249 Q CA 2.304 57.997 55.803 -0.183 0.000 0.850 249 Q CB -0.329 28.348 28.738 -0.101 0.000 0.901 249 Q HN 0.679 nan 8.270 nan 0.000 0.429 250 I N 0.660 121.152 120.570 -0.130 0.000 2.286 250 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 250 I C 2.053 178.095 176.117 -0.125 0.000 1.115 250 I CA 1.308 62.550 61.300 -0.098 0.000 1.392 250 I CB -0.242 37.728 38.000 -0.050 0.000 1.065 250 I HN 0.286 nan 8.210 nan 0.000 0.418 251 E N 1.000 121.090 120.200 -0.183 0.000 2.058 251 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 251 E C 2.295 178.777 176.600 -0.197 0.000 0.997 251 E CA 1.388 57.672 56.400 -0.194 0.000 0.801 251 E CB -0.128 29.423 29.700 -0.247 0.000 0.746 251 E HN 0.491 nan 8.360 nan 0.000 0.450 252 I N 1.247 121.654 120.570 -0.272 0.000 2.226 252 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 252 I C 2.275 178.348 176.117 -0.074 0.000 1.100 252 I CA 1.285 62.478 61.300 -0.178 0.000 1.374 252 I CB -0.315 37.579 38.000 -0.176 0.000 1.057 252 I HN 0.127 nan 8.210 nan 0.000 0.413 253 E N 0.532 120.683 120.200 -0.082 0.000 2.077 253 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 253 E C 2.376 178.956 176.600 -0.033 0.000 0.989 253 E CA 0.927 57.300 56.400 -0.045 0.000 0.800 253 E CB -0.076 29.592 29.700 -0.053 0.000 0.746 253 E HN 0.422 nan 8.360 nan 0.000 0.452 254 R N 0.020 120.491 120.500 -0.048 0.000 2.081 254 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 254 R C 2.494 178.777 176.300 -0.029 0.000 1.131 254 R CA 1.220 57.295 56.100 -0.042 0.000 0.960 254 R CB -0.436 29.834 30.300 -0.050 0.000 0.856 254 R HN 0.196 nan 8.270 nan 0.000 0.436 255 G N 0.446 109.244 108.800 -0.004 0.000 2.408 255 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 255 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 255 G C 1.518 176.493 174.900 0.126 0.000 1.150 255 G CA 0.720 45.869 45.100 0.082 0.000 0.776 255 G HN 0.400 nan 8.290 nan 0.000 0.542 256 A N 0.955 123.829 122.820 0.090 0.000 1.898 256 A HA 0.027 4.346 4.320 -0.003 0.000 0.216 256 A C 2.131 179.770 177.584 0.093 0.000 1.181 256 A CA 1.847 53.963 52.037 0.131 0.000 0.620 256 A CB -0.356 18.723 19.000 0.132 0.000 0.819 256 A HN 0.430 nan 8.150 nan 0.000 0.442 257 E N -0.760 119.460 120.200 0.033 0.000 2.110 257 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 257 E C 1.886 178.464 176.600 -0.037 0.000 0.988 257 E CA 1.209 57.610 56.400 0.002 0.000 0.804 257 E CB -0.211 29.478 29.700 -0.019 0.000 0.745 257 E HN 0.502 nan 8.360 nan 0.000 0.458 258 L N -0.575 120.585 121.223 -0.104 0.000 2.072 258 L HA -0.136 4.203 4.340 -0.003 0.000 0.205 258 L C 1.403 178.113 176.870 -0.267 0.000 1.079 258 L CA 1.804 56.477 54.840 -0.278 0.000 0.752 258 L CB -0.112 41.627 42.059 -0.534 0.000 0.906 258 L HN 0.099 nan 8.230 nan 0.000 0.436 259 Y N -1.783 118.515 120.300 -0.002 0.000 2.581 259 Y HA 0.314 4.862 4.550 -0.003 0.000 0.271 259 Y C 0.907 176.805 175.900 -0.004 0.000 1.100 259 Y CA -0.557 57.531 58.100 -0.020 0.000 1.281 259 Y CB 0.103 38.525 38.460 -0.063 0.000 1.237 259 Y HN -0.095 nan 8.280 nan 0.000 0.514 260 L N -0.018 121.314 121.223 0.182 0.000 2.416 260 L HA 0.382 4.721 4.340 -0.003 0.000 0.263 260 L C 0.639 177.594 176.870 0.141 0.000 1.065 260 L CA -1.174 53.758 54.840 0.153 0.000 0.798 260 L CB 0.823 43.023 42.059 0.234 0.000 1.267 260 L HN -0.014 nan 8.230 nan 0.000 0.467 261 S N -0.364 115.424 115.700 0.147 0.000 2.562 261 S HA 0.135 4.603 4.470 -0.003 0.000 0.281 261 S C -1.922 172.767 174.600 0.149 0.000 1.333 261 S CA -0.987 57.292 58.200 0.132 0.000 1.052 261 S CB 0.843 64.117 63.200 0.124 0.000 0.884 261 S HN 0.397 nan 8.310 nan 0.000 0.506 262 P HA -0.140 nan 4.420 nan 0.000 0.216 262 P C 1.392 178.737 177.300 0.075 0.000 1.150 262 P CA 1.398 64.541 63.100 0.072 0.000 0.843 262 P CB 0.062 31.790 31.700 0.047 0.000 0.787 263 E N -1.013 119.242 120.200 0.092 0.000 2.072 263 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 263 E C 1.780 178.437 176.600 0.095 0.000 0.985 263 E CA 0.956 57.404 56.400 0.080 0.000 0.801 263 E CB -1.104 28.649 29.700 0.087 0.000 0.750 263 E HN 0.150 nan 8.360 nan 0.000 0.452 264 F N 0.491 120.463 119.950 0.038 0.000 2.163 264 F HA -0.087 4.438 4.527 -0.003 0.000 0.297 264 F C 2.111 177.941 175.800 0.050 0.000 1.094 264 F CA 1.811 59.839 58.000 0.046 0.000 1.290 264 F CB -0.610 38.421 39.000 0.052 0.000 1.017 264 F HN -0.022 nan 8.300 nan 0.000 0.483 265 T N -0.025 114.551 114.554 0.036 0.000 2.788 265 T HA -0.245 4.103 4.350 -0.003 0.000 0.268 265 T C 1.844 176.476 174.700 -0.112 0.000 1.044 265 T CA 1.681 63.758 62.100 -0.038 0.000 1.139 265 T CB -0.385 68.522 68.868 0.066 0.000 0.867 265 T HN 0.481 nan 8.240 nan 0.000 0.454 266 E N 1.010 121.167 120.200 -0.072 0.000 2.072 266 E HA -0.159 4.190 4.350 -0.003 0.000 0.191 266 E C 2.169 178.709 176.600 -0.100 0.000 0.985 266 E CA 1.010 57.371 56.400 -0.065 0.000 0.801 266 E CB 0.004 29.687 29.700 -0.028 0.000 0.750 266 E HN 0.367 nan 8.360 nan 0.000 0.452 267 K N 0.211 120.520 120.400 -0.152 0.000 2.063 267 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 267 K C 2.302 178.789 176.600 -0.189 0.000 1.048 267 K CA 1.226 57.415 56.287 -0.164 0.000 0.928 267 K CB -0.242 32.140 32.500 -0.197 0.000 0.713 267 K HN 0.159 nan 8.250 nan 0.000 0.442 268 L N 1.910 122.914 121.223 -0.364 0.000 2.017 268 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 268 L C 1.882 178.719 176.870 -0.055 0.000 1.073 268 L CA 1.812 56.513 54.840 -0.233 0.000 0.745 268 L CB -0.252 41.588 42.059 -0.365 0.000 0.894 268 L HN 0.002 nan 8.230 nan 0.000 0.432 269 K N -0.787 119.562 120.400 -0.086 0.000 2.032 269 K HA -0.178 4.141 4.320 -0.003 0.000 0.209 269 K C 2.227 178.794 176.600 -0.056 0.000 1.048 269 K CA 1.803 58.051 56.287 -0.065 0.000 0.927 269 K CB -0.230 32.234 32.500 -0.059 0.000 0.712 269 K HN 0.303 nan 8.250 nan 0.000 0.441 270 R N 0.002 120.478 120.500 -0.039 0.000 2.096 270 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 270 R C 1.391 177.687 176.300 -0.006 0.000 1.127 270 R CA 0.841 56.926 56.100 -0.024 0.000 0.968 270 R CB -0.441 29.853 30.300 -0.010 0.000 0.861 270 R HN 0.302 nan 8.270 nan 0.000 0.440 274 S N 0.525 116.134 115.700 -0.152 0.000 2.501 274 S HA 0.318 4.787 4.470 -0.003 0.000 0.220 274 S C 0.498 175.014 174.600 -0.140 0.000 0.997 274 S CA 0.002 58.130 58.200 -0.121 0.000 0.919 274 S CB 0.155 63.299 63.200 -0.093 0.000 0.778 274 S HN 0.129 nan 8.310 nan 0.000 0.523 275 L N 3.223 124.323 121.223 -0.206 0.000 2.439 275 L HA 0.304 4.642 4.340 -0.003 0.000 0.269 275 L C -1.858 174.951 176.870 -0.101 0.000 1.179 275 L CA -1.762 52.974 54.840 -0.172 0.000 0.828 275 L CB 0.076 41.995 42.059 -0.233 0.000 1.106 275 L HN 0.187 nan 8.230 nan 0.000 0.467 276 P HA 0.078 nan 4.420 nan 0.000 0.274 276 P C -0.895 176.383 177.300 -0.036 0.000 1.231 276 P CA -0.480 62.596 63.100 -0.040 0.000 0.790 276 P CB 0.808 32.494 31.700 -0.023 0.000 0.951 277 K N 1.046 121.429 120.400 -0.028 0.000 2.295 277 K HA 0.282 4.600 4.320 -0.003 0.000 0.270 277 K C 0.921 177.516 176.600 -0.009 0.000 1.011 277 K CA -0.191 56.084 56.287 -0.020 0.000 0.953 277 K CB 0.389 32.880 32.500 -0.016 0.000 0.956 277 K HN 0.657 nan 8.250 nan 0.000 0.477 278 G N 0.000 108.799 108.800 -0.002 0.000 5.446 278 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 278 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 278 G CA 0.000 45.101 45.100 0.002 0.000 0.502 278 G HN 0.000 nan 8.290 nan 0.000 0.925