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 1e6u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKQRVFIAGH RGMVGSAIRR QLEQRGDVEL VLRTRDELNL LDSRAVHDFF DATA SEQUENCE ASERIDQVYL AAAKVGGIVA NNTYPADFIY QNMMIESNII HAAHQNDVNK DATA SEQUENCE LLFLGSSCIY PKLAKQPMAE SELLQGTLEP TNEPYAIAKI AGIKLCESYN DATA SEQUENCE RQYGRDYRSV MPTNLYGPHD NFHPSNSHVI PALLRRFHEA TAQKAPDVVV DATA SEQUENCE WGSGTPMREF LHVDDMAAAS IHVMELAHEV WLENTQPMLS HINVGTGVDC DATA SEQUENCE TIRELAQTIA KVVGYKGRVV FDASKPDGTP RKLLDVTRLH QLGWYHEISL DATA SEQUENCE EAGLASTYQW FLENQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 1.990 122.394 120.400 0.006 0.000 2.414 3 K HA 0.208 4.528 4.320 -0.000 0.000 0.272 3 K C 0.052 176.660 176.600 0.014 0.000 0.993 3 K CA -0.237 56.057 56.287 0.012 0.000 0.964 3 K CB 0.499 33.006 32.500 0.012 0.000 0.925 3 K HN 0.698 nan 8.250 nan 0.000 0.487 4 Q N 2.333 122.146 119.800 0.022 0.000 2.337 4 Q HA 0.033 4.373 4.340 -0.000 0.000 0.270 4 Q C -0.243 175.778 176.000 0.035 0.000 1.002 4 Q CA 0.516 56.336 55.803 0.028 0.000 0.888 4 Q CB 0.714 29.476 28.738 0.040 0.000 1.222 4 Q HN 0.329 nan 8.270 nan 0.000 0.400 5 R N 1.390 121.909 120.500 0.032 0.000 2.196 5 R HA 0.350 4.690 4.340 -0.000 0.000 0.340 5 R C -0.690 175.659 176.300 0.082 0.000 1.043 5 R CA -0.314 55.808 56.100 0.037 0.000 0.883 5 R CB 0.746 31.046 30.300 0.001 0.000 1.078 5 R HN 0.237 nan 8.270 nan 0.000 0.462 6 V N 5.384 125.367 119.914 0.115 0.000 2.357 6 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 6 V C -0.594 175.649 176.094 0.249 0.000 1.018 6 V CA -0.774 61.638 62.300 0.186 0.000 0.841 6 V CB 1.074 33.012 31.823 0.192 0.000 0.991 6 V HN 0.506 nan 8.190 nan 0.000 0.437 7 F N 7.000 127.024 119.950 0.123 0.000 2.404 7 F HA 0.578 5.105 4.527 -0.000 0.000 0.358 7 F C -0.026 175.856 175.800 0.137 0.000 1.120 7 F CA -1.366 56.705 58.000 0.118 0.000 1.144 7 F CB 0.643 39.738 39.000 0.158 0.000 1.133 7 F HN 0.373 nan 8.300 nan 0.000 0.495 8 I N 7.306 127.771 120.570 -0.174 0.000 2.310 8 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 8 I C 0.327 176.068 176.117 -0.627 0.000 1.073 8 I CA -0.629 60.493 61.300 -0.297 0.000 1.216 8 I CB 0.519 38.434 38.000 -0.141 0.000 1.415 8 I HN 0.765 nan 8.210 nan 0.000 0.480 9 A N 4.595 126.823 122.820 -0.987 0.000 2.477 9 A HA 0.504 4.824 4.320 -0.000 0.000 0.246 9 A C 1.251 178.662 177.584 -0.288 0.000 1.078 9 A CA 0.468 52.021 52.037 -0.807 0.000 0.770 9 A CB 0.027 18.671 19.000 -0.594 0.000 1.011 9 A HN 1.145 nan 8.150 nan 0.000 0.494 10 G N 2.032 110.744 108.800 -0.147 0.000 2.246 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 10 G C 0.624 175.438 174.900 -0.143 0.000 1.055 10 G CA 0.786 45.809 45.100 -0.127 0.000 0.851 10 G HN 1.766 nan 8.290 nan 0.000 0.500 11 H N -0.400 118.578 119.070 -0.154 0.000 2.545 11 H HA 0.071 4.627 4.556 -0.000 0.000 0.282 11 H C 2.023 177.269 175.328 -0.137 0.000 1.020 11 H CA 1.109 57.070 56.048 -0.144 0.000 1.243 11 H CB 0.051 29.743 29.762 -0.116 0.000 1.377 11 H HN 0.564 nan 8.280 nan 0.000 0.581 12 R N 0.943 121.069 120.500 -0.622 0.000 2.317 12 R HA 0.157 4.497 4.340 -0.000 0.000 0.208 12 R C 1.091 177.223 176.300 -0.280 0.000 0.914 12 R CA 0.265 56.100 56.100 -0.442 0.000 1.060 12 R CB 0.549 30.593 30.300 -0.427 0.000 1.015 12 R HN 0.261 nan 8.270 nan 0.000 0.498 13 G N 0.511 109.176 108.800 -0.225 0.000 2.653 13 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.265 13 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.265 13 G C 0.689 175.495 174.900 -0.157 0.000 1.237 13 G CA -0.533 44.474 45.100 -0.155 0.000 0.946 13 G HN 0.050 nan 8.290 nan 0.000 0.522 14 M N -0.232 119.300 119.600 -0.112 0.000 2.065 14 M HA -0.127 4.352 4.480 -0.000 0.000 0.259 14 M C 2.332 178.553 176.300 -0.132 0.000 1.069 14 M CA 1.736 56.969 55.300 -0.111 0.000 1.110 14 M CB -0.246 32.289 32.600 -0.108 0.000 1.328 14 M HN 0.263 nan 8.290 nan 0.000 0.405 15 V N -0.001 119.838 119.914 -0.126 0.000 2.407 15 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 15 V C 2.584 178.600 176.094 -0.129 0.000 1.041 15 V CA 1.897 64.124 62.300 -0.123 0.000 1.040 15 V CB -1.515 30.240 31.823 -0.112 0.000 0.671 15 V HN 0.727 nan 8.190 nan 0.000 0.455 16 G N 0.441 109.162 108.800 -0.131 0.000 2.440 16 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.218 16 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.218 16 G C 1.892 176.716 174.900 -0.127 0.000 1.154 16 G CA 1.488 46.510 45.100 -0.130 0.000 0.767 16 G HN 0.635 nan 8.290 nan 0.000 0.552 17 S N 1.112 116.720 115.700 -0.153 0.000 2.383 17 S HA 0.206 4.676 4.470 -0.000 0.000 0.227 17 S C 2.612 177.143 174.600 -0.115 0.000 1.026 17 S CA 1.396 59.500 58.200 -0.160 0.000 0.981 17 S CB -0.425 62.584 63.200 -0.319 0.000 0.818 17 S HN 0.590 nan 8.310 nan 0.000 0.472 18 A N 2.081 124.835 122.820 -0.109 0.000 1.908 18 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 18 A C 2.235 179.767 177.584 -0.087 0.000 1.181 18 A CA 1.554 53.547 52.037 -0.073 0.000 0.627 18 A CB -0.865 18.093 19.000 -0.071 0.000 0.818 18 A HN 0.594 nan 8.150 nan 0.000 0.445 19 I N -1.298 119.186 120.570 -0.143 0.000 2.252 19 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 19 I C 2.730 178.727 176.117 -0.199 0.000 1.102 19 I CA 1.376 62.539 61.300 -0.228 0.000 1.385 19 I CB -0.302 37.475 38.000 -0.372 0.000 1.064 19 I HN 0.348 nan 8.210 nan 0.000 0.414 20 R N 1.134 121.547 120.500 -0.145 0.000 2.081 20 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 20 R C 2.436 178.702 176.300 -0.056 0.000 1.131 20 R CA 1.399 57.443 56.100 -0.094 0.000 0.960 20 R CB -0.081 30.194 30.300 -0.042 0.000 0.856 20 R HN 0.298 nan 8.270 nan 0.000 0.436 21 R N -0.048 120.429 120.500 -0.038 0.000 2.120 21 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 21 R C 2.384 178.682 176.300 -0.003 0.000 1.123 21 R CA 1.606 57.705 56.100 -0.002 0.000 0.975 21 R CB -0.111 30.202 30.300 0.023 0.000 0.866 21 R HN 0.429 nan 8.270 nan 0.000 0.446 22 Q N 0.225 120.013 119.800 -0.020 0.000 2.096 22 Q HA -0.023 4.317 4.340 -0.000 0.000 0.197 22 Q C 2.132 178.122 176.000 -0.017 0.000 0.964 22 Q CA 0.950 56.748 55.803 -0.008 0.000 0.838 22 Q CB 0.112 28.848 28.738 -0.005 0.000 0.906 22 Q HN 0.325 nan 8.270 nan 0.000 0.444 23 L N 0.442 121.633 121.223 -0.053 0.000 2.217 23 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 23 L C 2.030 178.889 176.870 -0.018 0.000 1.107 23 L CA 0.695 55.509 54.840 -0.043 0.000 0.783 23 L CB -0.208 41.798 42.059 -0.089 0.000 0.919 23 L HN 0.253 nan 8.230 nan 0.000 0.442 24 E N 0.228 120.417 120.200 -0.018 0.000 2.209 24 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 24 E C 1.809 178.413 176.600 0.007 0.000 0.993 24 E CA 0.839 57.236 56.400 -0.005 0.000 0.819 24 E CB 0.096 29.796 29.700 0.001 0.000 0.745 24 E HN 0.580 nan 8.360 nan 0.000 0.477 25 Q N 0.022 119.828 119.800 0.011 0.000 2.482 25 Q HA 0.017 4.356 4.340 -0.000 0.000 0.209 25 Q C 0.135 176.147 176.000 0.020 0.000 0.961 25 Q CA 0.370 56.184 55.803 0.018 0.000 0.945 25 Q CB 0.298 29.051 28.738 0.024 0.000 1.012 25 Q HN -0.060 nan 8.270 nan 0.000 0.515 26 R N 0.500 121.011 120.500 0.018 0.000 2.215 26 R HA 0.194 4.534 4.340 -0.000 0.000 0.336 26 R C 0.812 177.124 176.300 0.021 0.000 0.996 26 R CA -0.157 55.958 56.100 0.023 0.000 0.847 26 R CB 1.173 31.489 30.300 0.026 0.000 1.127 26 R HN 0.170 nan 8.270 nan 0.000 0.465 27 G N 1.946 110.759 108.800 0.021 0.000 2.598 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 27 G C 0.723 175.635 174.900 0.019 0.000 1.131 27 G CA 0.251 45.361 45.100 0.018 0.000 0.785 27 G HN 0.581 nan 8.290 nan 0.000 0.539 28 D N -0.119 120.295 120.400 0.024 0.000 2.340 28 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 28 D C 0.358 176.674 176.300 0.028 0.000 1.039 28 D CA -0.048 53.967 54.000 0.025 0.000 0.866 28 D CB 0.319 41.136 40.800 0.028 0.000 0.913 28 D HN 0.107 nan 8.370 nan 0.000 0.523 29 V N 0.628 120.558 119.914 0.027 0.000 2.588 29 V HA 0.245 4.364 4.120 -0.000 0.000 0.304 29 V C -0.528 175.580 176.094 0.024 0.000 1.042 29 V CA -0.993 61.326 62.300 0.032 0.000 0.877 29 V CB 2.306 34.153 31.823 0.039 0.000 0.996 29 V HN 0.027 nan 8.190 nan 0.000 0.425 30 E N 4.623 124.838 120.200 0.025 0.000 2.113 30 E HA 0.510 4.860 4.350 -0.000 0.000 0.273 30 E C -1.151 175.465 176.600 0.026 0.000 0.924 30 E CA -0.538 55.872 56.400 0.017 0.000 0.764 30 E CB 1.068 30.774 29.700 0.009 0.000 1.104 30 E HN 0.602 nan 8.360 nan 0.000 0.406 31 L N 4.316 125.548 121.223 0.015 0.000 2.349 31 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 31 L C -0.560 176.324 176.870 0.023 0.000 1.115 31 L CA -0.829 54.023 54.840 0.019 0.000 0.820 31 L CB 1.337 43.386 42.059 -0.017 0.000 1.135 31 L HN 0.387 nan 8.230 nan 0.000 0.445 32 V N 5.521 125.482 119.914 0.079 0.000 2.378 32 V HA 0.476 4.596 4.120 -0.000 0.000 0.288 32 V C -0.082 176.112 176.094 0.167 0.000 1.016 32 V CA -0.393 61.974 62.300 0.111 0.000 0.840 32 V CB 1.561 33.464 31.823 0.133 0.000 0.994 32 V HN 0.508 nan 8.190 nan 0.000 0.431 33 L N 5.886 127.114 121.223 0.009 0.000 2.408 33 L HA 0.762 5.102 4.340 -0.000 0.000 0.268 33 L C -0.473 176.334 176.870 -0.105 0.000 0.986 33 L CA -0.795 53.925 54.840 -0.200 0.000 0.820 33 L CB 2.423 44.072 42.059 -0.683 0.000 1.303 33 L HN 0.439 nan 8.230 nan 0.000 0.411 34 R N 1.157 121.670 120.500 0.021 0.000 2.538 34 R HA 0.426 4.766 4.340 -0.000 0.000 0.292 34 R C -0.359 176.065 176.300 0.206 0.000 1.008 34 R CA -0.649 55.481 56.100 0.050 0.000 0.896 34 R CB 2.171 32.389 30.300 -0.138 0.000 1.187 34 R HN 0.793 nan 8.270 nan 0.000 0.440 35 T N -1.468 113.202 114.554 0.193 0.000 2.766 35 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 35 T C 1.369 176.084 174.700 0.026 0.000 1.024 35 T CA -0.492 61.676 62.100 0.114 0.000 1.018 35 T CB 1.449 70.356 68.868 0.065 0.000 1.002 35 T HN 0.647 nan 8.240 nan 0.000 0.532 36 R N 0.110 120.601 120.500 -0.015 0.000 2.096 36 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 36 R C 1.624 177.914 176.300 -0.016 0.000 1.127 36 R CA 1.814 57.900 56.100 -0.023 0.000 0.968 36 R CB -0.510 29.768 30.300 -0.037 0.000 0.861 36 R HN 0.710 nan 8.270 nan 0.000 0.440 37 D N 0.283 120.677 120.400 -0.010 0.000 2.178 37 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 37 D C 1.428 177.725 176.300 -0.004 0.000 0.980 37 D CA 1.235 55.232 54.000 -0.005 0.000 0.842 37 D CB 0.059 40.858 40.800 -0.001 0.000 0.948 37 D HN 0.459 nan 8.370 nan 0.000 0.472 38 E N -0.807 119.391 120.200 -0.004 0.000 2.170 38 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 38 E C 0.239 176.817 176.600 -0.036 0.000 0.981 38 E CA 0.201 56.594 56.400 -0.011 0.000 0.830 38 E CB 0.585 30.281 29.700 -0.006 0.000 0.775 38 E HN -0.002 nan 8.360 nan 0.000 0.470 39 L N 0.956 122.148 121.223 -0.052 0.000 2.555 39 L HA 0.245 4.585 4.340 -0.000 0.000 0.264 39 L C -1.479 175.359 176.870 -0.053 0.000 0.972 39 L CA -0.333 54.455 54.840 -0.087 0.000 0.876 39 L CB 1.560 43.484 42.059 -0.225 0.000 1.216 39 L HN -0.161 nan 8.230 nan 0.000 0.415 40 N N 4.942 123.627 118.700 -0.026 0.000 2.415 40 N HA 0.214 4.954 4.740 -0.000 0.000 0.246 40 N C 0.715 176.227 175.510 0.002 0.000 1.078 40 N CA -0.400 52.645 53.050 -0.008 0.000 0.942 40 N CB 0.677 39.168 38.487 0.005 0.000 1.140 40 N HN 0.814 nan 8.380 nan 0.000 0.501 41 L N 3.575 124.799 121.223 0.001 0.000 2.549 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.229 41 L C 1.705 178.588 176.870 0.022 0.000 1.158 41 L CA 0.566 55.418 54.840 0.021 0.000 0.842 41 L CB -0.127 41.951 42.059 0.031 0.000 0.952 41 L HN 0.700 nan 8.230 nan 0.000 0.452 42 L N -0.939 120.293 121.223 0.015 0.000 2.395 42 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 42 L C 0.838 177.737 176.870 0.050 0.000 1.130 42 L CA 0.288 55.137 54.840 0.016 0.000 0.826 42 L CB -0.211 41.870 42.059 0.038 0.000 0.941 42 L HN 0.160 nan 8.230 nan 0.000 0.451 43 D N -0.355 120.080 120.400 0.058 0.000 2.411 43 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 43 D C 1.039 177.404 176.300 0.109 0.000 1.156 43 D CA 0.074 54.119 54.000 0.076 0.000 0.874 43 D CB 1.342 42.178 40.800 0.060 0.000 1.034 43 D HN -0.074 nan 8.370 nan 0.000 0.502 44 S N 3.978 119.757 115.700 0.132 0.000 2.365 44 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 44 S C 1.826 176.602 174.600 0.293 0.000 1.039 44 S CA 1.021 59.355 58.200 0.223 0.000 1.033 44 S CB -0.076 63.240 63.200 0.192 0.000 0.887 44 S HN 0.619 nan 8.310 nan 0.000 0.447 45 R N 1.335 121.935 120.500 0.167 0.000 2.091 45 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 45 R C 2.395 178.794 176.300 0.164 0.000 1.136 45 R CA 1.427 57.612 56.100 0.142 0.000 0.959 45 R CB -0.523 29.823 30.300 0.077 0.000 0.856 45 R HN 0.410 nan 8.270 nan 0.000 0.437 46 A N 0.162 123.059 122.820 0.128 0.000 1.930 46 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 46 A C 2.243 179.908 177.584 0.134 0.000 1.175 46 A CA 1.465 53.564 52.037 0.103 0.000 0.627 46 A CB -0.375 18.661 19.000 0.059 0.000 0.815 46 A HN 0.238 nan 8.150 nan 0.000 0.443 47 V N -0.377 119.631 119.914 0.157 0.000 2.358 47 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 47 V C 2.384 178.633 176.094 0.257 0.000 1.047 47 V CA 1.918 64.327 62.300 0.181 0.000 1.035 47 V CB -1.058 30.857 31.823 0.153 0.000 0.658 47 V HN 0.644 nan 8.190 nan 0.000 0.452 48 H N -0.074 119.122 119.070 0.211 0.000 2.353 48 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 48 H C 2.211 177.628 175.328 0.148 0.000 1.090 48 H CA 1.886 58.040 56.048 0.178 0.000 1.327 48 H CB -0.090 29.733 29.762 0.101 0.000 1.383 48 H HN 0.438 nan 8.280 nan 0.000 0.508 49 D N 0.325 120.859 120.400 0.224 0.000 2.144 49 D HA -0.128 4.511 4.640 -0.000 0.000 0.199 49 D C 2.022 178.366 176.300 0.073 0.000 0.984 49 D CA 0.490 54.563 54.000 0.122 0.000 0.834 49 D CB -0.582 40.276 40.800 0.097 0.000 0.955 49 D HN 0.248 nan 8.370 nan 0.000 0.465 50 F N 0.456 120.360 119.950 -0.077 0.000 2.075 50 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 50 F C 1.957 177.583 175.800 -0.290 0.000 1.113 50 F CA 1.274 59.126 58.000 -0.247 0.000 1.218 50 F CB -0.539 38.215 39.000 -0.411 0.000 0.984 50 F HN -0.164 nan 8.300 nan 0.000 0.472 51 F N 0.706 120.517 119.950 -0.233 0.000 2.216 51 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 51 F C 2.529 178.166 175.800 -0.271 0.000 1.085 51 F CA 1.190 58.982 58.000 -0.346 0.000 1.326 51 F CB -1.133 37.758 39.000 -0.182 0.000 1.027 51 F HN 0.102 nan 8.300 nan 0.000 0.497 52 A N -0.914 121.907 122.820 0.003 0.000 2.168 52 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 52 A C 2.037 179.566 177.584 -0.092 0.000 1.152 52 A CA 1.481 53.502 52.037 -0.025 0.000 0.716 52 A CB -0.711 18.299 19.000 0.018 0.000 0.794 52 A HN 0.353 nan 8.150 nan 0.000 0.465 53 S N -2.069 113.528 115.700 -0.171 0.000 2.559 53 S HA 0.161 4.631 4.470 -0.000 0.000 0.226 53 S C 0.788 175.230 174.600 -0.263 0.000 1.030 53 S CA 0.018 58.110 58.200 -0.181 0.000 0.956 53 S CB 0.161 63.281 63.200 -0.133 0.000 0.900 53 S HN 0.338 nan 8.310 nan 0.000 0.510 54 E N 1.622 121.556 120.200 -0.444 0.000 2.498 54 E HA 0.263 4.613 4.350 -0.000 0.000 0.203 54 E C -0.380 176.008 176.600 -0.353 0.000 1.013 54 E CA -0.199 55.906 56.400 -0.492 0.000 0.927 54 E CB 0.105 29.229 29.700 -0.960 0.000 1.012 54 E HN 0.482 nan 8.360 nan 0.000 0.482 55 R N 1.115 121.465 120.500 -0.250 0.000 3.264 55 R HA -0.155 4.185 4.340 -0.000 0.000 0.251 55 R C -0.113 176.118 176.300 -0.115 0.000 0.971 55 R CA 0.299 56.314 56.100 -0.141 0.000 0.658 55 R CB -1.711 28.524 30.300 -0.108 0.000 1.095 55 R HN 0.086 nan 8.270 nan 0.000 0.443 56 I N 0.868 121.374 120.570 -0.106 0.000 2.575 56 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 56 I C 1.560 177.705 176.117 0.045 0.000 1.085 56 I CA 0.060 61.352 61.300 -0.012 0.000 1.403 56 I CB 0.897 38.931 38.000 0.056 0.000 1.409 56 I HN 0.203 nan 8.210 nan 0.000 0.557 57 D N 3.513 123.946 120.400 0.054 0.000 2.394 57 D HA 0.082 4.721 4.640 -0.000 0.000 0.226 57 D C 0.314 176.647 176.300 0.055 0.000 0.990 57 D CA 0.804 54.829 54.000 0.042 0.000 0.902 57 D CB 0.778 41.593 40.800 0.026 0.000 1.038 57 D HN 0.566 nan 8.370 nan 0.000 0.499 58 Q N 0.186 120.037 119.800 0.085 0.000 2.379 58 Q HA 0.562 4.902 4.340 -0.000 0.000 0.278 58 Q C -1.371 174.700 176.000 0.117 0.000 1.068 58 Q CA -0.638 55.191 55.803 0.043 0.000 0.816 58 Q CB 3.687 32.426 28.738 0.002 0.000 1.387 58 Q HN -0.204 nan 8.270 nan 0.000 0.413 59 V N 1.855 121.783 119.914 0.023 0.000 2.588 59 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 59 V C -1.495 174.515 176.094 -0.140 0.000 1.042 59 V CA -0.742 61.609 62.300 0.085 0.000 0.877 59 V CB 1.160 33.077 31.823 0.157 0.000 0.996 59 V HN 0.646 nan 8.190 nan 0.000 0.425 60 Y N 4.405 124.651 120.300 -0.090 0.000 2.385 60 Y HA 0.456 5.006 4.550 -0.000 0.000 0.341 60 Y C 0.254 176.044 175.900 -0.184 0.000 0.965 60 Y CA -0.416 57.611 58.100 -0.122 0.000 1.180 60 Y CB 1.512 39.900 38.460 -0.120 0.000 1.139 60 Y HN 0.489 nan 8.280 nan 0.000 0.502 61 L N 4.022 125.235 121.223 -0.017 0.000 2.389 61 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 61 L C 0.555 177.374 176.870 -0.085 0.000 1.167 61 L CA -0.032 54.782 54.840 -0.042 0.000 1.045 61 L CB 0.115 42.219 42.059 0.075 0.000 1.351 61 L HN 0.858 nan 8.230 nan 0.000 0.419 62 A N 3.265 126.018 122.820 -0.111 0.000 2.503 62 A HA 0.547 4.867 4.320 -0.000 0.000 0.263 62 A C 0.782 178.301 177.584 -0.109 0.000 1.258 62 A CA 0.099 52.066 52.037 -0.116 0.000 0.936 62 A CB 0.154 19.090 19.000 -0.107 0.000 1.070 62 A HN 0.595 nan 8.150 nan 0.000 0.522 63 A N 0.324 123.086 122.820 -0.096 0.000 2.309 63 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 63 A C 0.189 177.755 177.584 -0.030 0.000 1.165 63 A CA 0.362 52.359 52.037 -0.068 0.000 0.821 63 A CB 0.348 19.313 19.000 -0.057 0.000 1.102 63 A HN 1.711 nan 8.150 nan 0.000 0.500 64 A N 2.030 124.841 122.820 -0.016 0.000 2.597 64 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 64 A C -0.765 176.829 177.584 0.018 0.000 1.057 64 A CA -0.681 51.376 52.037 0.033 0.000 0.674 64 A CB 0.755 19.808 19.000 0.089 0.000 1.278 64 A HN 0.849 nan 8.150 nan 0.000 0.416 65 K N 1.349 121.762 120.400 0.022 0.000 2.267 65 K HA 0.600 4.920 4.320 -0.000 0.000 0.282 65 K C -1.238 175.396 176.600 0.056 0.000 1.078 65 K CA -0.165 56.056 56.287 -0.109 0.000 0.903 65 K CB 0.612 32.904 32.500 -0.347 0.000 1.111 65 K HN 0.511 nan 8.250 nan 0.000 0.475 66 V N 2.663 122.628 119.914 0.084 0.000 2.823 66 V HA 0.802 4.921 4.120 -0.000 0.000 0.312 66 V C 0.294 176.546 176.094 0.262 0.000 1.072 66 V CA -0.634 61.772 62.300 0.176 0.000 0.937 66 V CB 1.870 33.731 31.823 0.063 0.000 1.013 66 V HN 1.000 nan 8.190 nan 0.000 0.430 67 G N 1.123 110.052 108.800 0.215 0.000 2.548 67 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 67 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 67 G C -0.407 174.492 174.900 -0.001 0.000 1.349 67 G CA 0.067 45.271 45.100 0.174 0.000 0.792 67 G HN 1.028 nan 8.290 nan 0.000 0.481 68 G N -1.192 107.558 108.800 -0.083 0.000 2.606 68 G HA2 0.509 4.469 3.960 -0.000 0.000 0.262 68 G HA3 0.509 4.469 3.960 -0.000 0.000 0.262 68 G C 1.451 176.208 174.900 -0.237 0.000 1.394 68 G CA -0.009 44.916 45.100 -0.292 0.000 1.044 68 G HN 1.234 nan 8.290 nan 0.000 0.553 69 I N -1.838 118.600 120.570 -0.220 0.000 2.226 69 I HA -0.104 4.065 4.170 -0.000 0.000 0.245 69 I C 2.199 178.242 176.117 -0.123 0.000 1.100 69 I CA 1.130 62.337 61.300 -0.155 0.000 1.374 69 I CB -0.703 37.231 38.000 -0.110 0.000 1.057 69 I HN 0.139 nan 8.210 nan 0.000 0.413 70 V N 2.049 121.909 119.914 -0.090 0.000 2.343 70 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 70 V C 3.171 179.249 176.094 -0.026 0.000 1.051 70 V CA 2.069 64.337 62.300 -0.054 0.000 1.036 70 V CB -1.185 30.621 31.823 -0.028 0.000 0.654 70 V HN 0.619 nan 8.190 nan 0.000 0.451 71 A N 0.121 122.957 122.820 0.027 0.000 1.877 71 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 71 A C 2.126 179.744 177.584 0.057 0.000 1.186 71 A CA 1.986 54.159 52.037 0.227 0.000 0.620 71 A CB -0.704 18.474 19.000 0.297 0.000 0.822 71 A HN 0.603 nan 8.150 nan 0.000 0.443 72 N N 0.153 118.636 118.700 -0.362 0.000 2.166 72 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 72 N C 1.166 176.540 175.510 -0.227 0.000 1.019 72 N CA 1.251 53.923 53.050 -0.629 0.000 0.856 72 N CB -0.287 37.837 38.487 -0.604 0.000 0.993 72 N HN 0.480 nan 8.380 nan 0.000 0.426 73 N N 0.033 118.646 118.700 -0.144 0.000 2.416 73 N HA -0.005 4.735 4.740 -0.000 0.000 0.177 73 N C 1.140 176.587 175.510 -0.105 0.000 1.036 73 N CA 0.768 53.761 53.050 -0.095 0.000 0.901 73 N CB 0.150 38.585 38.487 -0.086 0.000 0.976 73 N HN 0.199 nan 8.380 nan 0.000 0.444 74 T N -0.697 113.762 114.554 -0.158 0.000 3.031 74 T HA 0.049 4.399 4.350 -0.000 0.000 0.254 74 T C 0.227 174.629 174.700 -0.497 0.000 1.060 74 T CA 0.686 62.554 62.100 -0.387 0.000 1.135 74 T CB 0.047 68.566 68.868 -0.582 0.000 0.896 74 T HN 0.194 nan 8.240 nan 0.000 0.472 75 Y N 1.056 121.449 120.300 0.155 0.000 2.617 75 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 75 Y C -1.766 174.318 175.900 0.307 0.000 0.946 75 Y CA -2.837 55.391 58.100 0.214 0.000 1.241 75 Y CB 0.509 39.115 38.460 0.244 0.000 1.226 75 Y HN 0.119 nan 8.280 nan 0.000 0.582 76 P HA -0.228 nan 4.420 nan 0.000 0.216 76 P C 1.493 178.963 177.300 0.282 0.000 1.150 76 P CA 1.902 65.155 63.100 0.256 0.000 0.837 76 P CB 0.409 32.181 31.700 0.120 0.000 0.786 77 A N 0.592 123.543 122.820 0.218 0.000 1.902 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 77 A C 1.985 179.704 177.584 0.226 0.000 1.181 77 A CA 2.107 54.256 52.037 0.187 0.000 0.623 77 A CB -1.329 17.741 19.000 0.117 0.000 0.818 77 A HN 0.085 nan 8.150 nan 0.000 0.443 78 D N -0.847 119.687 120.400 0.223 0.000 2.144 78 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 78 D C 1.550 177.897 176.300 0.078 0.000 0.984 78 D CA 1.053 55.132 54.000 0.131 0.000 0.834 78 D CB -0.442 40.375 40.800 0.029 0.000 0.955 78 D HN 0.500 nan 8.370 nan 0.000 0.465 79 F N 0.577 120.633 119.950 0.177 0.000 2.113 79 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 79 F C 2.382 178.298 175.800 0.193 0.000 1.103 79 F CA 0.563 58.678 58.000 0.191 0.000 1.248 79 F CB -0.244 38.873 39.000 0.196 0.000 0.999 79 F HN -0.092 nan 8.300 nan 0.000 0.475 80 I N -1.354 119.416 120.570 0.334 0.000 2.233 80 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 80 I C 2.456 178.672 176.117 0.166 0.000 1.093 80 I CA 1.254 62.687 61.300 0.223 0.000 1.380 80 I CB -0.286 37.825 38.000 0.184 0.000 1.067 80 I HN 0.173 nan 8.210 nan 0.000 0.413 81 Y N 1.699 122.051 120.300 0.086 0.000 2.114 81 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 81 Y C 2.577 178.499 175.900 0.038 0.000 1.143 81 Y CA 2.075 60.206 58.100 0.052 0.000 1.135 81 Y CB -0.490 37.995 38.460 0.042 0.000 0.980 81 Y HN 0.263 nan 8.280 nan 0.000 0.499 82 Q N -0.144 119.644 119.800 -0.019 0.000 2.084 82 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 82 Q C 2.012 177.933 176.000 -0.131 0.000 0.978 82 Q CA 1.449 57.177 55.803 -0.126 0.000 0.844 82 Q CB -0.231 28.486 28.738 -0.034 0.000 0.898 82 Q HN 0.555 nan 8.270 nan 0.000 0.426 83 N N 0.398 119.079 118.700 -0.032 0.000 2.142 83 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 83 N C 1.798 177.281 175.510 -0.046 0.000 1.023 83 N CA 1.143 54.196 53.050 0.005 0.000 0.852 83 N CB -0.116 38.421 38.487 0.084 0.000 0.998 83 N HN 0.281 nan 8.380 nan 0.000 0.424 84 M N 0.105 119.655 119.600 -0.084 0.000 2.108 84 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 84 M C 1.983 178.188 176.300 -0.158 0.000 1.066 84 M CA 1.346 56.583 55.300 -0.105 0.000 1.107 84 M CB -0.141 32.402 32.600 -0.095 0.000 1.356 84 M HN 0.066 nan 8.290 nan 0.000 0.406 85 M N -0.141 119.287 119.600 -0.287 0.000 2.132 85 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 85 M C 2.191 178.416 176.300 -0.125 0.000 1.065 85 M CA 1.682 56.824 55.300 -0.263 0.000 1.122 85 M CB -0.996 31.317 32.600 -0.478 0.000 1.365 85 M HN 0.289 nan 8.290 nan 0.000 0.411 86 I N 0.174 120.683 120.570 -0.102 0.000 2.127 86 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 86 I C 2.236 178.349 176.117 -0.008 0.000 1.075 86 I CA 1.450 62.733 61.300 -0.029 0.000 1.334 86 I CB -0.359 37.634 38.000 -0.011 0.000 1.040 86 I HN 0.353 nan 8.210 nan 0.000 0.405 87 E N 0.356 120.550 120.200 -0.011 0.000 2.058 87 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 87 E C 2.318 178.865 176.600 -0.088 0.000 0.997 87 E CA 1.733 58.115 56.400 -0.030 0.000 0.801 87 E CB -0.116 29.550 29.700 -0.058 0.000 0.746 87 E HN 0.341 nan 8.360 nan 0.000 0.450 88 S N 0.878 116.533 115.700 -0.075 0.000 2.356 88 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 88 S C 1.701 176.292 174.600 -0.016 0.000 1.032 88 S CA 1.005 59.174 58.200 -0.053 0.000 1.005 88 S CB -0.270 62.906 63.200 -0.039 0.000 0.867 88 S HN 0.237 nan 8.310 nan 0.000 0.449 89 N N 1.472 120.172 118.700 -0.000 0.000 2.120 89 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 89 N C 1.670 177.152 175.510 -0.047 0.000 1.024 89 N CA 1.028 54.099 53.050 0.035 0.000 0.852 89 N CB -0.436 38.085 38.487 0.057 0.000 1.003 89 N HN 0.386 nan 8.380 nan 0.000 0.424 90 I N 0.655 121.207 120.570 -0.030 0.000 2.233 90 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 90 I C 1.967 177.909 176.117 -0.293 0.000 1.093 90 I CA 0.797 62.071 61.300 -0.044 0.000 1.380 90 I CB -0.145 37.915 38.000 0.100 0.000 1.067 90 I HN 0.015 nan 8.210 nan 0.000 0.413 91 I N -0.018 120.376 120.570 -0.293 0.000 2.252 91 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 91 I C 2.660 178.489 176.117 -0.480 0.000 1.102 91 I CA 1.441 62.453 61.300 -0.480 0.000 1.385 91 I CB -0.484 37.236 38.000 -0.466 0.000 1.064 91 I HN 0.270 nan 8.210 nan 0.000 0.414 92 H N 1.011 119.847 119.070 -0.391 0.000 2.357 92 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 92 H C 2.168 177.387 175.328 -0.182 0.000 1.082 92 H CA 1.543 57.477 56.048 -0.191 0.000 1.342 92 H CB 0.009 29.801 29.762 0.051 0.000 1.389 92 H HN 0.264 nan 8.280 nan 0.000 0.511 93 A N 0.724 123.266 122.820 -0.463 0.000 1.933 93 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 93 A C 2.595 179.678 177.584 -0.836 0.000 1.175 93 A CA 1.628 53.196 52.037 -0.782 0.000 0.628 93 A CB -1.271 17.141 19.000 -0.979 0.000 0.814 93 A HN 0.582 nan 8.150 nan 0.000 0.444 94 A N -0.589 121.611 122.820 -1.034 0.000 1.883 94 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 94 A C 2.056 179.409 177.584 -0.386 0.000 1.186 94 A CA 2.251 53.748 52.037 -0.899 0.000 0.624 94 A CB -0.987 17.569 19.000 -0.740 0.000 0.822 94 A HN 0.792 nan 8.150 nan 0.000 0.444 95 H N -0.293 118.589 119.070 -0.314 0.000 2.353 95 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 95 H C 2.040 177.213 175.328 -0.258 0.000 1.090 95 H CA 2.169 58.111 56.048 -0.176 0.000 1.327 95 H CB -0.219 29.473 29.762 -0.116 0.000 1.383 95 H HN 0.545 nan 8.280 nan 0.000 0.508 96 Q N -0.421 119.058 119.800 -0.535 0.000 2.364 96 Q HA -0.058 4.282 4.340 -0.000 0.000 0.207 96 Q C 0.699 176.504 176.000 -0.324 0.000 0.970 96 Q CA 0.850 56.375 55.803 -0.464 0.000 0.888 96 Q CB 0.223 28.792 28.738 -0.282 0.000 0.951 96 Q HN 0.617 nan 8.270 nan 0.000 0.469 97 N N 0.638 119.166 118.700 -0.287 0.000 2.234 97 N HA -0.003 4.737 4.740 -0.000 0.000 0.227 97 N C -0.654 174.762 175.510 -0.157 0.000 1.151 97 N CA 0.118 53.065 53.050 -0.173 0.000 0.865 97 N CB 0.716 39.153 38.487 -0.082 0.000 1.066 97 N HN 0.141 nan 8.380 nan 0.000 0.515 98 D N 0.757 121.027 120.400 -0.217 0.000 2.837 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.230 98 D C -0.714 175.544 176.300 -0.071 0.000 1.152 98 D CA 0.419 54.330 54.000 -0.149 0.000 0.736 98 D CB -0.750 39.978 40.800 -0.120 0.000 1.084 98 D HN -0.027 nan 8.370 nan 0.000 0.429 99 V N 1.861 121.741 119.914 -0.056 0.000 2.389 99 V HA 0.080 4.200 4.120 -0.000 0.000 0.264 99 V C 1.299 177.458 176.094 0.109 0.000 1.049 99 V CA -0.071 62.237 62.300 0.014 0.000 0.932 99 V CB 1.356 33.180 31.823 0.001 0.000 1.011 99 V HN 0.143 nan 8.190 nan 0.000 0.475 100 N N 3.906 122.649 118.700 0.072 0.000 2.415 100 N HA 0.057 4.797 4.740 -0.000 0.000 0.176 100 N C 0.405 175.985 175.510 0.117 0.000 1.042 100 N CA 0.703 53.786 53.050 0.055 0.000 0.902 100 N CB 0.350 38.809 38.487 -0.047 0.000 0.986 100 N HN 0.625 nan 8.380 nan 0.000 0.447 101 K N 0.436 120.896 120.400 0.100 0.000 2.323 101 K HA 0.425 4.745 4.320 -0.000 0.000 0.259 101 K C -1.493 175.088 176.600 -0.032 0.000 0.947 101 K CA -0.620 55.681 56.287 0.023 0.000 0.819 101 K CB 2.515 34.969 32.500 -0.077 0.000 1.109 101 K HN -0.011 nan 8.250 nan 0.000 0.429 102 L N 3.246 124.425 121.223 -0.073 0.000 2.466 102 L HA 0.539 4.879 4.340 -0.000 0.000 0.258 102 L C -2.064 174.669 176.870 -0.228 0.000 0.973 102 L CA -1.124 53.564 54.840 -0.253 0.000 0.826 102 L CB 1.821 43.528 42.059 -0.586 0.000 1.372 102 L HN 0.528 nan 8.230 nan 0.000 0.409 103 L N 3.595 124.655 121.223 -0.272 0.000 2.343 103 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 103 L C -1.372 175.484 176.870 -0.024 0.000 0.996 103 L CA -0.064 54.670 54.840 -0.176 0.000 0.831 103 L CB 1.397 43.272 42.059 -0.307 0.000 1.232 103 L HN 0.524 nan 8.230 nan 0.000 0.413 104 F N 5.477 125.370 119.950 -0.094 0.000 2.399 104 F HA 0.622 5.149 4.527 -0.000 0.000 0.334 104 F C -0.945 174.836 175.800 -0.032 0.000 1.097 104 F CA -0.784 57.174 58.000 -0.069 0.000 1.076 104 F CB 1.018 39.982 39.000 -0.061 0.000 1.162 104 F HN 0.308 nan 8.300 nan 0.000 0.495 105 L N 6.419 127.097 121.223 -0.908 0.000 2.272 105 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 105 L C 0.751 177.068 176.870 -0.921 0.000 1.032 105 L CA -0.603 53.823 54.840 -0.689 0.000 0.810 105 L CB 0.769 42.575 42.059 -0.420 0.000 1.205 105 L HN 0.834 nan 8.230 nan 0.000 0.422 106 G N 1.604 110.128 108.800 -0.461 0.000 2.582 106 G HA2 0.466 4.426 3.960 -0.000 0.000 0.232 106 G HA3 0.466 4.426 3.960 -0.000 0.000 0.232 106 G C -0.635 174.157 174.900 -0.180 0.000 1.458 106 G CA -0.257 44.681 45.100 -0.270 0.000 1.062 106 G HN 0.494 nan 8.290 nan 0.000 0.566 107 S N -2.623 113.009 115.700 -0.114 0.000 2.542 107 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 107 S C 0.896 175.487 174.600 -0.015 0.000 1.148 107 S CA 0.388 58.580 58.200 -0.014 0.000 0.886 107 S CB 1.220 64.477 63.200 0.096 0.000 1.109 107 S HN 1.180 nan 8.310 nan 0.000 0.458 108 S N 1.418 117.153 115.700 0.058 0.000 2.474 108 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 108 S C 2.066 176.755 174.600 0.148 0.000 0.997 108 S CA 1.161 59.453 58.200 0.153 0.000 0.949 108 S CB -1.434 61.858 63.200 0.153 0.000 0.766 108 S HN 1.135 nan 8.310 nan 0.000 0.517 109 C N -0.199 119.162 119.300 0.102 0.000 2.491 109 C HA 0.372 4.832 4.460 -0.000 0.000 0.277 109 C C 2.091 177.120 174.990 0.064 0.000 1.455 109 C CA -0.513 58.569 59.018 0.108 0.000 1.758 109 C CB -1.954 25.869 27.740 0.138 0.000 1.745 109 C HN 0.566 nan 8.230 nan 0.000 0.558 110 I N -0.871 119.675 120.570 -0.040 0.000 2.676 110 I HA -0.000 4.170 4.170 -0.000 0.000 0.259 110 I C 0.909 176.916 176.117 -0.184 0.000 1.194 110 I CA 0.587 61.789 61.300 -0.162 0.000 1.473 110 I CB -0.096 37.696 38.000 -0.346 0.000 1.096 110 I HN 0.277 nan 8.210 nan 0.000 0.443 111 Y N 1.332 121.633 120.300 0.001 0.000 2.314 111 Y HA 0.185 4.735 4.550 -0.000 0.000 0.334 111 Y C -1.897 174.009 175.900 0.010 0.000 1.266 111 Y CA -2.711 55.392 58.100 0.006 0.000 1.391 111 Y CB -0.641 37.828 38.460 0.014 0.000 1.306 111 Y HN -0.082 nan 8.280 nan 0.000 0.558 112 P HA -0.005 nan 4.420 nan 0.000 0.269 112 P C 0.487 177.842 177.300 0.091 0.000 1.209 112 P CA -0.105 63.061 63.100 0.109 0.000 0.776 112 P CB 0.687 32.441 31.700 0.091 0.000 0.876 113 K N 2.620 123.056 120.400 0.061 0.000 2.074 113 K HA -0.116 4.203 4.320 -0.000 0.000 0.209 113 K C 0.732 177.353 176.600 0.035 0.000 1.048 113 K CA 1.494 57.809 56.287 0.046 0.000 0.926 113 K CB -0.263 32.257 32.500 0.033 0.000 0.713 113 K HN 0.412 nan 8.250 nan 0.000 0.444 114 L N 1.407 122.648 121.223 0.030 0.000 3.034 114 L HA 0.293 4.633 4.340 -0.000 0.000 0.245 114 L C 0.005 176.884 176.870 0.014 0.000 1.295 114 L CA -0.756 54.094 54.840 0.018 0.000 1.068 114 L CB 0.509 42.577 42.059 0.014 0.000 1.426 114 L HN 0.144 nan 8.230 nan 0.000 0.531 115 A N 0.634 123.465 122.820 0.017 0.000 2.520 115 A HA 0.124 4.444 4.320 -0.000 0.000 0.235 115 A C 0.439 178.006 177.584 -0.028 0.000 1.065 115 A CA 0.127 52.163 52.037 -0.002 0.000 0.764 115 A CB 0.175 19.164 19.000 -0.019 0.000 1.002 115 A HN 0.357 nan 8.150 nan 0.000 0.502 116 K N 1.681 122.059 120.400 -0.037 0.000 2.401 116 K HA 0.177 4.496 4.320 -0.000 0.000 0.278 116 K C -0.296 176.263 176.600 -0.068 0.000 1.018 116 K CA -0.017 56.245 56.287 -0.043 0.000 0.981 116 K CB 0.376 32.855 32.500 -0.034 0.000 0.933 116 K HN 0.621 nan 8.250 nan 0.000 0.477 117 Q N 2.786 122.552 119.800 -0.057 0.000 2.306 117 Q HA 0.372 4.711 4.340 -0.000 0.000 0.265 117 Q C -2.078 173.890 176.000 -0.054 0.000 1.022 117 Q CA -2.074 53.689 55.803 -0.066 0.000 0.853 117 Q CB 1.086 29.795 28.738 -0.049 0.000 1.327 117 Q HN 0.517 nan 8.270 nan 0.000 0.449 118 P HA 0.192 nan 4.420 nan 0.000 0.272 118 P C -0.627 176.596 177.300 -0.128 0.000 1.223 118 P CA -0.149 62.900 63.100 -0.086 0.000 0.784 118 P CB 0.704 32.363 31.700 -0.069 0.000 0.923 119 M N 1.478 120.959 119.600 -0.199 0.000 2.135 119 M HA 0.354 4.834 4.480 -0.000 0.000 0.345 119 M C 0.629 176.742 176.300 -0.311 0.000 1.340 119 M CA -0.374 54.728 55.300 -0.329 0.000 1.162 119 M CB 0.789 33.029 32.600 -0.601 0.000 1.570 119 M HN 0.406 nan 8.290 nan 0.000 0.454 120 A N 2.859 125.560 122.820 -0.198 0.000 2.346 120 A HA 0.217 4.536 4.320 -0.000 0.000 0.252 120 A C 0.862 178.404 177.584 -0.070 0.000 1.089 120 A CA -0.423 51.542 52.037 -0.121 0.000 0.797 120 A CB 0.428 19.384 19.000 -0.074 0.000 1.047 120 A HN 0.860 nan 8.150 nan 0.000 0.494 121 E N 0.502 120.703 120.200 0.002 0.000 2.171 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 121 E C 2.096 178.835 176.600 0.231 0.000 0.997 121 E CA 1.974 58.448 56.400 0.124 0.000 0.810 121 E CB -0.259 29.244 29.700 -0.328 0.000 0.738 121 E HN 0.780 nan 8.360 nan 0.000 0.467 122 S N 0.512 116.265 115.700 0.089 0.000 2.547 122 S HA -0.100 4.369 4.470 -0.000 0.000 0.235 122 S C 1.422 176.102 174.600 0.132 0.000 0.980 122 S CA 0.527 58.785 58.200 0.097 0.000 0.941 122 S CB -0.062 63.155 63.200 0.028 0.000 0.763 122 S HN 0.104 nan 8.310 nan 0.000 0.532 123 E N 0.710 121.004 120.200 0.156 0.000 2.347 123 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 123 E C 0.531 177.320 176.600 0.316 0.000 1.008 123 E CA -0.078 56.418 56.400 0.159 0.000 0.852 123 E CB -0.410 29.285 29.700 -0.009 0.000 0.783 123 E HN 0.488 nan 8.360 nan 0.000 0.505 124 L N 1.071 122.547 121.223 0.421 0.000 2.578 124 L HA -0.127 4.213 4.340 -0.000 0.000 0.279 124 L C 0.860 177.801 176.870 0.119 0.000 1.227 124 L CA 0.717 55.682 54.840 0.209 0.000 0.900 124 L CB -0.077 42.026 42.059 0.074 0.000 1.144 124 L HN 0.204 nan 8.230 nan 0.000 0.496 125 L N 2.751 124.012 121.223 0.063 0.000 4.884 125 L HA -0.306 4.034 4.340 -0.000 0.000 0.430 125 L C 1.142 178.043 176.870 0.051 0.000 1.087 125 L CA 0.690 55.555 54.840 0.041 0.000 1.033 125 L CB -1.209 40.865 42.059 0.024 0.000 2.030 125 L HN 0.747 nan 8.230 nan 0.000 0.762 126 Q N 0.063 119.907 119.800 0.073 0.000 2.444 126 Q HA 0.297 4.637 4.340 -0.000 0.000 0.206 126 Q C 1.104 177.131 176.000 0.044 0.000 0.948 126 Q CA 1.093 56.929 55.803 0.056 0.000 0.946 126 Q CB 0.953 29.726 28.738 0.059 0.000 1.027 126 Q HN 0.660 nan 8.270 nan 0.000 0.513 127 G N 0.112 108.939 108.800 0.045 0.000 2.356 127 G HA2 0.181 4.141 3.960 -0.000 0.000 0.294 127 G HA3 0.181 4.141 3.960 -0.000 0.000 0.294 127 G C -0.829 174.092 174.900 0.035 0.000 1.423 127 G CA -0.472 44.649 45.100 0.035 0.000 0.806 127 G HN 0.018 nan 8.290 nan 0.000 0.527 128 T N -0.779 113.792 114.554 0.028 0.000 2.900 128 T HA 0.528 4.877 4.350 -0.000 0.000 0.307 128 T C 0.713 175.432 174.700 0.031 0.000 1.065 128 T CA -0.228 61.887 62.100 0.025 0.000 1.105 128 T CB 0.622 69.502 68.868 0.020 0.000 0.979 128 T HN 0.521 nan 8.240 nan 0.000 0.544 129 L N 1.275 122.515 121.223 0.028 0.000 2.439 129 L HA 0.339 4.679 4.340 -0.000 0.000 0.261 129 L C 1.116 178.004 176.870 0.030 0.000 1.153 129 L CA -0.880 53.979 54.840 0.032 0.000 0.808 129 L CB 0.339 42.414 42.059 0.027 0.000 1.126 129 L HN 0.720 nan 8.230 nan 0.000 0.460 130 E N 2.642 122.863 120.200 0.035 0.000 2.417 130 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 130 E C -1.492 175.120 176.600 0.018 0.000 1.000 130 E CA -1.341 55.075 56.400 0.026 0.000 0.919 130 E CB 0.698 30.417 29.700 0.031 0.000 0.955 130 E HN 0.361 nan 8.360 nan 0.000 0.455 131 P HA -0.173 nan 4.420 nan 0.000 0.216 131 P C 1.204 178.500 177.300 -0.006 0.000 1.150 131 P CA 1.230 64.333 63.100 0.005 0.000 0.837 131 P CB 0.168 31.869 31.700 0.001 0.000 0.786 132 T N -0.107 114.437 114.554 -0.017 0.000 2.759 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 132 T C 1.367 176.033 174.700 -0.057 0.000 1.042 132 T CA 1.814 63.887 62.100 -0.045 0.000 1.140 132 T CB -0.833 68.004 68.868 -0.052 0.000 0.864 132 T HN 0.323 nan 8.240 nan 0.000 0.455 133 N N 0.057 118.747 118.700 -0.018 0.000 2.236 133 N HA 0.140 4.880 4.740 -0.000 0.000 0.196 133 N C 1.531 177.085 175.510 0.074 0.000 1.114 133 N CA -0.130 52.931 53.050 0.018 0.000 0.859 133 N CB 0.333 38.859 38.487 0.065 0.000 0.982 133 N HN 0.455 nan 8.380 nan 0.000 0.493 134 E N 1.878 122.106 120.200 0.046 0.000 2.058 134 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 134 E C -0.848 175.798 176.600 0.076 0.000 0.997 134 E CA 1.384 57.815 56.400 0.052 0.000 0.801 134 E CB -0.287 29.433 29.700 0.034 0.000 0.746 134 E HN 0.211 nan 8.360 nan 0.000 0.450 135 P HA -0.160 nan 4.420 nan 0.000 0.215 135 P C 1.018 178.434 177.300 0.192 0.000 1.157 135 P CA 1.237 64.420 63.100 0.137 0.000 0.863 135 P CB -0.303 31.494 31.700 0.163 0.000 0.787 136 Y N 0.958 121.309 120.300 0.086 0.000 2.128 136 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 136 Y C 2.367 178.309 175.900 0.070 0.000 1.154 136 Y CA 1.876 60.047 58.100 0.118 0.000 1.149 136 Y CB -1.131 37.372 38.460 0.072 0.000 0.976 136 Y HN -0.125 nan 8.280 nan 0.000 0.505 137 A N 0.561 123.415 122.820 0.055 0.000 1.902 137 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 137 A C 2.212 179.744 177.584 -0.087 0.000 1.181 137 A CA 1.859 53.854 52.037 -0.069 0.000 0.623 137 A CB -0.951 18.054 19.000 0.008 0.000 0.818 137 A HN 0.526 nan 8.150 nan 0.000 0.443 138 I N -0.135 120.420 120.570 -0.024 0.000 2.226 138 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 138 I C 2.921 179.015 176.117 -0.039 0.000 1.100 138 I CA 1.496 62.783 61.300 -0.022 0.000 1.374 138 I CB -1.478 36.529 38.000 0.011 0.000 1.057 138 I HN 0.379 nan 8.210 nan 0.000 0.413 139 A N 0.602 123.402 122.820 -0.033 0.000 1.930 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 139 A C 2.284 179.826 177.584 -0.070 0.000 1.175 139 A CA 1.254 53.266 52.037 -0.040 0.000 0.627 139 A CB -0.309 18.689 19.000 -0.003 0.000 0.815 139 A HN 0.215 nan 8.150 nan 0.000 0.443 140 K N -0.122 120.186 120.400 -0.153 0.000 2.097 140 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 140 K C 1.802 178.396 176.600 -0.010 0.000 1.050 140 K CA 1.181 57.431 56.287 -0.062 0.000 0.938 140 K CB -0.552 31.786 32.500 -0.269 0.000 0.718 140 K HN 0.612 nan 8.250 nan 0.000 0.442 141 I N 1.031 121.548 120.570 -0.088 0.000 2.226 141 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 141 I C 2.387 178.451 176.117 -0.089 0.000 1.100 141 I CA 1.099 62.341 61.300 -0.097 0.000 1.374 141 I CB -0.368 37.574 38.000 -0.098 0.000 1.057 141 I HN 0.035 nan 8.210 nan 0.000 0.413 142 A N 0.886 123.656 122.820 -0.082 0.000 1.972 142 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 142 A C 2.421 179.904 177.584 -0.169 0.000 1.169 142 A CA 1.879 53.862 52.037 -0.090 0.000 0.635 142 A CB -1.351 17.611 19.000 -0.063 0.000 0.810 142 A HN 0.473 nan 8.150 nan 0.000 0.446 143 G N 0.094 108.732 108.800 -0.270 0.000 2.421 143 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 143 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 143 G C 1.521 175.952 174.900 -0.781 0.000 1.171 143 G CA 1.078 45.748 45.100 -0.717 0.000 0.775 143 G HN 0.478 nan 8.290 nan 0.000 0.543 144 I N 0.478 120.801 120.570 -0.411 0.000 2.163 144 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 144 I C 2.623 178.689 176.117 -0.084 0.000 1.085 144 I CA 1.112 62.326 61.300 -0.143 0.000 1.347 144 I CB -0.065 37.924 38.000 -0.018 0.000 1.044 144 I HN 0.023 nan 8.210 nan 0.000 0.408 145 K N 0.581 120.932 120.400 -0.082 0.000 2.217 145 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 145 K C 2.082 178.684 176.600 0.003 0.000 1.051 145 K CA 0.975 57.249 56.287 -0.022 0.000 0.952 145 K CB -0.360 32.126 32.500 -0.024 0.000 0.736 145 K HN 0.350 nan 8.250 nan 0.000 0.453 146 L N 0.363 121.567 121.223 -0.033 0.000 2.017 146 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 146 L C 2.620 179.605 176.870 0.191 0.000 1.073 146 L CA 1.179 56.068 54.840 0.081 0.000 0.745 146 L CB -0.528 41.510 42.059 -0.035 0.000 0.894 146 L HN 0.142 nan 8.230 nan 0.000 0.432 147 C N -0.104 119.223 119.300 0.045 0.000 2.413 147 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 147 C C 2.645 177.766 174.990 0.218 0.000 1.228 147 C CA 0.884 60.009 59.018 0.178 0.000 1.731 147 C CB -0.849 26.949 27.740 0.098 0.000 2.042 147 C HN 0.519 nan 8.230 nan 0.000 0.468 148 E N 0.574 120.867 120.200 0.155 0.000 2.110 148 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 148 E C 2.276 178.935 176.600 0.098 0.000 0.988 148 E CA 1.521 58.008 56.400 0.145 0.000 0.804 148 E CB -0.172 29.598 29.700 0.116 0.000 0.745 148 E HN 0.578 nan 8.360 nan 0.000 0.458 149 S N 0.151 115.902 115.700 0.086 0.000 2.368 149 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 149 S C 1.718 176.275 174.600 -0.073 0.000 1.029 149 S CA 0.854 59.047 58.200 -0.012 0.000 0.988 149 S CB -0.283 62.895 63.200 -0.036 0.000 0.838 149 S HN 0.288 nan 8.310 nan 0.000 0.462 150 Y N 2.711 123.016 120.300 0.009 0.000 2.224 150 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 150 Y C 2.407 178.250 175.900 -0.096 0.000 1.146 150 Y CA 0.881 58.984 58.100 0.006 0.000 1.182 150 Y CB -0.570 37.920 38.460 0.049 0.000 0.983 150 Y HN 0.209 nan 8.280 nan 0.000 0.524 151 N N 0.113 118.838 118.700 0.041 0.000 2.069 151 N HA -0.148 4.591 4.740 -0.000 0.000 0.191 151 N C 1.851 177.361 175.510 -0.000 0.000 1.031 151 N CA 1.509 54.556 53.050 -0.005 0.000 0.852 151 N CB -0.396 38.150 38.487 0.099 0.000 1.018 151 N HN 0.363 nan 8.380 nan 0.000 0.423 152 R N 0.512 121.002 120.500 -0.017 0.000 2.073 152 R HA -0.027 4.312 4.340 -0.000 0.000 0.229 152 R C 2.253 178.471 176.300 -0.137 0.000 1.120 152 R CA 1.001 57.070 56.100 -0.051 0.000 0.967 152 R CB -0.216 30.055 30.300 -0.048 0.000 0.862 152 R HN 0.369 nan 8.270 nan 0.000 0.436 153 Q N -0.474 119.165 119.800 -0.267 0.000 2.096 153 Q HA -0.107 4.233 4.340 -0.000 0.000 0.197 153 Q C 0.613 176.313 176.000 -0.499 0.000 0.964 153 Q CA 1.312 56.815 55.803 -0.500 0.000 0.838 153 Q CB 0.324 28.533 28.738 -0.881 0.000 0.906 153 Q HN 0.365 nan 8.270 nan 0.000 0.444 154 Y N -1.438 118.773 120.300 -0.148 0.000 2.481 154 Y HA 0.355 4.905 4.550 -0.000 0.000 0.247 154 Y C 1.012 176.876 175.900 -0.061 0.000 1.151 154 Y CA 0.155 58.198 58.100 -0.094 0.000 1.238 154 Y CB 1.153 39.522 38.460 -0.151 0.000 1.179 154 Y HN 0.232 nan 8.280 nan 0.000 0.524 155 G N 1.207 110.030 108.800 0.039 0.000 2.249 155 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 155 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 155 G C 0.447 175.306 174.900 -0.068 0.000 1.036 155 G CA -0.135 44.972 45.100 0.011 0.000 0.824 155 G HN 0.070 nan 8.290 nan 0.000 0.504 156 R N -0.151 120.255 120.500 -0.157 0.000 2.738 156 R HA 0.411 4.751 4.340 -0.000 0.000 0.275 156 R C -0.100 175.965 176.300 -0.392 0.000 1.121 156 R CA -0.446 55.401 56.100 -0.421 0.000 1.207 156 R CB 0.275 29.973 30.300 -1.004 0.000 1.141 156 R HN 0.233 nan 8.270 nan 0.000 0.571 157 D N 0.732 120.867 120.400 -0.443 0.000 2.607 157 D HA 0.118 4.758 4.640 -0.000 0.000 0.318 157 D C -1.168 175.060 176.300 -0.120 0.000 1.212 157 D CA -0.288 53.498 54.000 -0.356 0.000 0.861 157 D CB -0.207 40.308 40.800 -0.475 0.000 1.064 157 D HN 0.186 nan 8.370 nan 0.000 0.500 158 Y N 1.494 121.673 120.300 -0.201 0.000 2.595 158 Y HA 0.441 4.990 4.550 -0.000 0.000 0.336 158 Y C 0.996 176.803 175.900 -0.155 0.000 0.996 158 Y CA -0.822 57.184 58.100 -0.157 0.000 1.260 158 Y CB 0.280 38.695 38.460 -0.076 0.000 1.108 158 Y HN -0.068 nan 8.280 nan 0.000 0.509 159 R N 1.328 121.773 120.500 -0.092 0.000 2.596 159 R HA 0.774 5.114 4.340 -0.000 0.000 0.267 159 R C -0.273 176.114 176.300 0.145 0.000 1.026 159 R CA -0.746 55.305 56.100 -0.081 0.000 1.087 159 R CB 1.352 31.426 30.300 -0.378 0.000 1.132 159 R HN 0.608 nan 8.270 nan 0.000 0.531 160 S N -0.732 115.139 115.700 0.285 0.000 2.546 160 S HA 0.580 5.049 4.470 -0.000 0.000 0.274 160 S C -0.639 174.107 174.600 0.243 0.000 1.121 160 S CA -0.991 57.379 58.200 0.283 0.000 0.887 160 S CB 1.701 65.130 63.200 0.381 0.000 1.094 160 S HN 0.417 nan 8.310 nan 0.000 0.474 161 V N -0.477 119.516 119.914 0.131 0.000 2.680 161 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 161 V C -0.649 175.472 176.094 0.046 0.000 1.052 161 V CA -0.940 61.414 62.300 0.091 0.000 0.908 161 V CB 1.530 33.368 31.823 0.024 0.000 1.001 161 V HN 1.014 nan 8.190 nan 0.000 0.431 162 M N 6.888 126.542 119.600 0.089 0.000 2.027 162 M HA 0.615 5.095 4.480 -0.000 0.000 0.329 162 M C -2.781 173.554 176.300 0.058 0.000 0.971 162 M CA -2.053 53.284 55.300 0.063 0.000 0.933 162 M CB 1.658 34.363 32.600 0.175 0.000 1.392 162 M HN 0.571 nan 8.290 nan 0.000 0.394 163 P HA 0.179 nan 4.420 nan 0.000 0.274 163 P C -0.274 177.044 177.300 0.030 0.000 1.231 163 P CA -0.201 62.902 63.100 0.005 0.000 0.790 163 P CB 0.861 32.545 31.700 -0.028 0.000 0.951 164 T N 1.072 115.640 114.554 0.023 0.000 2.833 164 T HA 0.123 4.473 4.350 -0.000 0.000 0.312 164 T C 0.547 175.249 174.700 0.003 0.000 1.085 164 T CA -0.569 61.535 62.100 0.007 0.000 0.955 164 T CB -0.339 68.514 68.868 -0.025 0.000 1.353 164 T HN 0.297 nan 8.240 nan 0.000 0.544 165 N N 1.885 120.568 118.700 -0.028 0.000 2.454 165 N HA 0.167 4.906 4.740 -0.000 0.000 0.260 165 N C -0.547 175.051 175.510 0.147 0.000 1.218 165 N CA 0.277 53.351 53.050 0.040 0.000 0.904 165 N CB 0.171 38.668 38.487 0.016 0.000 1.065 165 N HN 0.404 nan 8.380 nan 0.000 0.462 166 L N 2.273 123.552 121.223 0.095 0.000 2.322 166 L HA 0.578 4.917 4.340 -0.000 0.000 0.269 166 L C -0.491 176.456 176.870 0.129 0.000 1.012 166 L CA -1.087 53.794 54.840 0.068 0.000 0.815 166 L CB 1.126 43.143 42.059 -0.070 0.000 1.295 166 L HN 0.564 nan 8.230 nan 0.000 0.438 167 Y N -0.643 119.605 120.300 -0.086 0.000 2.670 167 Y HA 0.908 5.457 4.550 -0.000 0.000 0.334 167 Y C -0.297 175.422 175.900 -0.302 0.000 1.185 167 Y CA -0.572 57.444 58.100 -0.140 0.000 1.053 167 Y CB 1.511 39.943 38.460 -0.047 0.000 1.298 167 Y HN 0.795 nan 8.280 nan 0.000 0.459 168 G N 0.048 108.715 108.800 -0.222 0.000 2.340 168 G HA2 0.277 4.237 3.960 -0.000 0.000 0.282 168 G HA3 0.277 4.237 3.960 -0.000 0.000 0.282 168 G C -3.447 171.307 174.900 -0.243 0.000 1.312 168 G CA -1.053 43.787 45.100 -0.433 0.000 0.942 168 G HN 0.567 nan 8.290 nan 0.000 0.495 169 P HA 0.244 nan 4.420 nan 0.000 0.266 169 P C 0.116 176.851 177.300 -0.941 0.000 1.193 169 P CA 0.891 63.234 63.100 -1.262 0.000 0.770 169 P CB 0.042 31.020 31.700 -1.203 0.000 0.836 170 H N -2.294 116.011 119.070 -1.274 0.000 3.237 170 H HA -0.174 4.382 4.556 -0.000 0.000 0.231 170 H C 0.456 175.693 175.328 -0.151 0.000 1.148 170 H CA 0.795 56.601 56.048 -0.403 0.000 1.155 170 H CB -1.469 28.147 29.762 -0.243 0.000 1.210 170 H HN 0.503 nan 8.280 nan 0.000 0.317 171 D N 1.237 121.566 120.400 -0.119 0.000 2.414 171 D HA 0.074 4.714 4.640 -0.000 0.000 0.251 171 D C 0.784 176.973 176.300 -0.185 0.000 1.252 171 D CA -0.209 53.631 54.000 -0.267 0.000 0.999 171 D CB 0.396 40.851 40.800 -0.575 0.000 1.093 171 D HN 0.386 nan 8.370 nan 0.000 0.515 172 N N 1.126 119.681 118.700 -0.241 0.000 2.500 172 N HA 0.072 4.812 4.740 -0.000 0.000 0.236 172 N C -0.795 174.645 175.510 -0.116 0.000 1.022 172 N CA -0.390 52.633 53.050 -0.046 0.000 0.935 172 N CB 0.000 38.500 38.487 0.021 0.000 1.147 172 N HN 0.139 nan 8.380 nan 0.000 0.512 173 F N 3.527 123.598 119.950 0.203 0.000 2.660 173 F HA 0.157 4.684 4.527 -0.000 0.000 0.342 173 F C 0.752 176.619 175.800 0.111 0.000 1.195 173 F CA -0.463 57.610 58.000 0.121 0.000 1.300 173 F CB -0.354 38.722 39.000 0.126 0.000 1.616 173 F HN 0.461 nan 8.300 nan 0.000 0.592 174 H N 2.977 122.116 119.070 0.115 0.000 2.524 174 H HA 0.305 4.861 4.556 -0.000 0.000 0.353 174 H C -2.054 173.285 175.328 0.018 0.000 1.136 174 H CA -2.465 53.631 56.048 0.080 0.000 1.193 174 H CB 2.781 32.583 29.762 0.068 0.000 1.558 174 H HN 0.011 nan 8.280 nan 0.000 0.515 175 P HA -0.012 nan 4.420 nan 0.000 0.229 175 P C 0.701 178.040 177.300 0.065 0.000 1.160 175 P CA 0.615 63.667 63.100 -0.081 0.000 0.777 175 P CB 0.499 32.085 31.700 -0.191 0.000 0.814 176 S N -0.928 115.002 115.700 0.383 0.000 2.556 176 S HA 0.049 4.518 4.470 -0.000 0.000 0.216 176 S C 0.878 175.527 174.600 0.082 0.000 0.970 176 S CA -0.413 57.905 58.200 0.196 0.000 0.912 176 S CB -0.852 62.472 63.200 0.207 0.000 0.790 176 S HN 0.145 nan 8.310 nan 0.000 0.504 177 N N 2.507 121.268 118.700 0.102 0.000 2.412 177 N HA -0.033 4.706 4.740 -0.000 0.000 0.258 177 N C 1.137 176.610 175.510 -0.062 0.000 1.236 177 N CA 0.403 53.452 53.050 -0.002 0.000 0.882 177 N CB 0.908 39.416 38.487 0.033 0.000 1.066 177 N HN 0.253 nan 8.380 nan 0.000 0.465 178 S N 2.316 117.913 115.700 -0.172 0.000 2.489 178 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 178 S C 0.262 174.749 174.600 -0.189 0.000 0.995 178 S CA 0.345 58.431 58.200 -0.189 0.000 0.934 178 S CB -0.503 62.559 63.200 -0.229 0.000 0.771 178 S HN 0.695 nan 8.310 nan 0.000 0.522 179 H N 0.734 119.803 119.070 -0.003 0.000 2.899 179 H HA 0.296 4.851 4.556 -0.000 0.000 0.303 179 H C 1.250 176.579 175.328 0.002 0.000 1.042 179 H CA 0.230 56.285 56.048 0.012 0.000 1.479 179 H CB 1.306 31.063 29.762 -0.009 0.000 1.493 179 H HN 0.063 nan 8.280 nan 0.000 0.534 180 V N 5.095 125.096 119.914 0.145 0.000 2.358 180 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 180 V C 1.749 177.829 176.094 -0.023 0.000 1.047 180 V CA 1.765 64.097 62.300 0.054 0.000 1.035 180 V CB -0.446 31.430 31.823 0.088 0.000 0.658 180 V HN 0.802 nan 8.190 nan 0.000 0.452 181 I N 1.176 121.706 120.570 -0.066 0.000 2.142 181 I HA -0.095 4.075 4.170 -0.000 0.000 0.240 181 I C 0.047 176.137 176.117 -0.045 0.000 1.078 181 I CA 1.876 63.088 61.300 -0.147 0.000 1.343 181 I CB -1.630 36.203 38.000 -0.278 0.000 1.046 181 I HN 0.367 nan 8.210 nan 0.000 0.405 182 P HA -0.142 nan 4.420 nan 0.000 0.217 182 P C 1.409 178.703 177.300 -0.010 0.000 1.150 182 P CA 1.889 64.918 63.100 -0.118 0.000 0.832 182 P CB 0.002 31.427 31.700 -0.458 0.000 0.787 183 A N 0.513 123.321 122.820 -0.021 0.000 1.858 183 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 183 A C 2.465 180.009 177.584 -0.067 0.000 1.190 183 A CA 1.477 53.496 52.037 -0.031 0.000 0.617 183 A CB -1.612 17.366 19.000 -0.037 0.000 0.827 183 A HN 0.106 nan 8.150 nan 0.000 0.443 184 L N -0.740 120.455 121.223 -0.047 0.000 2.056 184 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 184 L C 2.611 179.518 176.870 0.063 0.000 1.078 184 L CA 0.943 55.775 54.840 -0.014 0.000 0.749 184 L CB -0.634 41.481 42.059 0.094 0.000 0.901 184 L HN 0.371 nan 8.230 nan 0.000 0.433 185 L N -0.346 120.900 121.223 0.037 0.000 2.013 185 L HA -0.267 4.072 4.340 -0.000 0.000 0.212 185 L C 2.870 179.697 176.870 -0.073 0.000 1.073 185 L CA 1.335 56.175 54.840 -0.000 0.000 0.753 185 L CB -0.432 41.677 42.059 0.085 0.000 0.890 185 L HN 0.224 nan 8.230 nan 0.000 0.432 186 R N 0.267 120.702 120.500 -0.108 0.000 2.075 186 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 186 R C 2.336 178.577 176.300 -0.098 0.000 1.126 186 R CA 1.442 57.440 56.100 -0.171 0.000 0.963 186 R CB -0.236 29.994 30.300 -0.116 0.000 0.858 186 R HN 0.191 nan 8.270 nan 0.000 0.435 187 R N -1.119 119.271 120.500 -0.183 0.000 2.081 187 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 187 R C 2.148 178.193 176.300 -0.424 0.000 1.131 187 R CA 1.770 57.669 56.100 -0.335 0.000 0.960 187 R CB -0.429 29.581 30.300 -0.483 0.000 0.856 187 R HN 0.206 nan 8.270 nan 0.000 0.436 188 F N -0.552 119.235 119.950 -0.271 0.000 2.186 188 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 188 F C 2.448 178.105 175.800 -0.238 0.000 1.090 188 F CA 1.624 59.394 58.000 -0.383 0.000 1.307 188 F CB -0.672 38.110 39.000 -0.363 0.000 1.019 188 F HN 0.148 nan 8.300 nan 0.000 0.489 189 H N 0.316 119.366 119.070 -0.034 0.000 2.319 189 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 189 H C 2.102 177.464 175.328 0.057 0.000 1.092 189 H CA 2.229 58.322 56.048 0.075 0.000 1.302 189 H CB -0.009 29.860 29.762 0.179 0.000 1.373 189 H HN 0.030 nan 8.280 nan 0.000 0.497 190 E N 0.219 120.408 120.200 -0.018 0.000 2.072 190 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 190 E C 2.440 178.965 176.600 -0.124 0.000 0.985 190 E CA 0.946 57.301 56.400 -0.076 0.000 0.801 190 E CB -0.618 29.062 29.700 -0.033 0.000 0.750 190 E HN 0.634 nan 8.360 nan 0.000 0.452 191 A N 0.804 123.513 122.820 -0.185 0.000 1.969 191 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 191 A C 2.396 179.999 177.584 0.032 0.000 1.169 191 A CA 1.841 53.778 52.037 -0.165 0.000 0.635 191 A CB -0.707 18.013 19.000 -0.467 0.000 0.810 191 A HN 0.221 nan 8.150 nan 0.000 0.445 192 T N 0.152 114.726 114.554 0.034 0.000 2.777 192 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 192 T C 2.229 176.944 174.700 0.026 0.000 1.040 192 T CA 1.370 63.563 62.100 0.156 0.000 1.141 192 T CB -0.354 68.598 68.868 0.140 0.000 0.868 192 T HN 0.569 nan 8.240 nan 0.000 0.444 193 A N 1.325 124.090 122.820 -0.092 0.000 1.930 193 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 193 A C 2.167 179.732 177.584 -0.032 0.000 1.175 193 A CA 1.269 53.252 52.037 -0.090 0.000 0.627 193 A CB -0.506 18.401 19.000 -0.155 0.000 0.815 193 A HN 0.524 nan 8.150 nan 0.000 0.443 194 Q N -2.040 117.747 119.800 -0.022 0.000 2.432 194 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 194 Q C 0.336 176.347 176.000 0.019 0.000 0.945 194 Q CA 0.491 56.291 55.803 -0.006 0.000 0.924 194 Q CB 0.310 29.038 28.738 -0.016 0.000 1.016 194 Q HN 0.370 nan 8.270 nan 0.000 0.503 195 K N 0.108 120.538 120.400 0.049 0.000 3.117 195 K HA -0.180 4.140 4.320 -0.000 0.000 0.269 195 K C -1.002 175.644 176.600 0.077 0.000 1.098 195 K CA 0.694 57.019 56.287 0.062 0.000 0.785 195 K CB -1.963 30.552 32.500 0.024 0.000 1.242 195 K HN 0.340 nan 8.250 nan 0.000 0.491 196 A N 0.820 123.710 122.820 0.117 0.000 2.477 196 A HA 0.368 4.688 4.320 -0.000 0.000 0.246 196 A C -0.839 176.838 177.584 0.154 0.000 1.078 196 A CA -0.387 51.710 52.037 0.100 0.000 0.770 196 A CB 0.243 19.274 19.000 0.052 0.000 1.011 196 A HN 0.266 nan 8.150 nan 0.000 0.494 197 P HA 0.002 nan 4.420 nan 0.000 0.221 197 P C -0.179 177.187 177.300 0.111 0.000 1.150 197 P CA 1.502 64.637 63.100 0.058 0.000 0.800 197 P CB -0.084 31.632 31.700 0.027 0.000 0.787 198 D N -2.538 117.951 120.400 0.148 0.000 2.615 198 D HA 0.345 4.985 4.640 -0.000 0.000 0.267 198 D C -1.408 174.932 176.300 0.066 0.000 1.236 198 D CA -1.120 52.981 54.000 0.168 0.000 0.839 198 D CB 1.221 42.065 40.800 0.074 0.000 1.380 198 D HN -0.289 nan 8.370 nan 0.000 0.433 199 V N 0.378 120.284 119.914 -0.014 0.000 2.525 199 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 199 V C -0.472 175.453 176.094 -0.282 0.000 1.034 199 V CA -0.830 61.288 62.300 -0.303 0.000 0.863 199 V CB 1.752 33.144 31.823 -0.717 0.000 0.999 199 V HN 0.586 nan 8.190 nan 0.000 0.423 200 V N 5.836 125.544 119.914 -0.343 0.000 2.394 200 V HA 0.466 4.585 4.120 -0.000 0.000 0.282 200 V C -0.056 175.720 176.094 -0.531 0.000 1.031 200 V CA -0.489 61.607 62.300 -0.341 0.000 0.881 200 V CB 1.806 33.483 31.823 -0.243 0.000 0.982 200 V HN 0.609 nan 8.190 nan 0.000 0.451 201 V N 4.186 123.774 119.914 -0.543 0.000 2.435 201 V HA 0.375 4.494 4.120 -0.000 0.000 0.290 201 V C -0.245 175.761 176.094 -0.146 0.000 1.030 201 V CA -0.869 61.107 62.300 -0.540 0.000 0.881 201 V CB 1.505 32.840 31.823 -0.813 0.000 0.983 201 V HN 0.883 nan 8.190 nan 0.000 0.445 202 W N 3.317 124.580 121.300 -0.061 0.000 2.181 202 W HA 0.500 5.160 4.660 -0.000 0.000 0.335 202 W C 1.021 177.626 176.519 0.144 0.000 1.310 202 W CA 0.744 58.107 57.345 0.030 0.000 1.226 202 W CB 0.633 30.104 29.460 0.018 0.000 1.155 202 W HN 1.066 nan 8.180 nan 0.000 0.565 203 G N 0.396 109.452 108.800 0.427 0.000 2.592 203 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.684 203 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.684 203 G C 0.442 175.558 174.900 0.360 0.000 1.291 203 G CA -0.246 45.044 45.100 0.317 0.000 0.891 203 G HN 0.882 nan 8.290 nan 0.000 0.544 204 S N -1.148 114.659 115.700 0.177 0.000 2.501 204 S HA 0.412 4.881 4.470 -0.000 0.000 0.220 204 S C 2.312 176.753 174.600 -0.266 0.000 0.997 204 S CA 1.496 59.728 58.200 0.053 0.000 0.919 204 S CB 0.410 63.612 63.200 0.003 0.000 0.778 204 S HN 2.913 nan 8.310 nan 0.000 0.523 205 G N 1.137 109.720 108.800 -0.361 0.000 2.199 205 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.254 205 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.254 205 G C 1.068 175.765 174.900 -0.339 0.000 0.982 205 G CA 1.010 45.623 45.100 -0.812 0.000 0.632 205 G HN 1.065 nan 8.290 nan 0.000 0.529 206 T N -1.388 113.057 114.554 -0.182 0.000 2.951 206 T HA 0.222 4.572 4.350 -0.000 0.000 0.268 206 T C -0.849 173.827 174.700 -0.040 0.000 1.073 206 T CA 0.823 62.864 62.100 -0.098 0.000 1.134 206 T CB -0.596 68.234 68.868 -0.063 0.000 0.884 206 T HN 0.407 nan 8.240 nan 0.000 0.479 207 P HA 0.235 nan 4.420 nan 0.000 0.269 207 P C -0.425 176.893 177.300 0.029 0.000 1.209 207 P CA 0.140 63.251 63.100 0.018 0.000 0.776 207 P CB 0.321 32.047 31.700 0.043 0.000 0.876 208 M N 3.453 123.066 119.600 0.021 0.000 2.238 208 M HA 0.394 4.874 4.480 -0.000 0.000 0.350 208 M C 0.425 176.726 176.300 0.001 0.000 1.138 208 M CA -0.255 55.060 55.300 0.024 0.000 1.040 208 M CB 1.284 33.888 32.600 0.007 0.000 1.639 208 M HN 0.204 nan 8.290 nan 0.000 0.451 209 R N 1.270 121.769 120.500 -0.002 0.000 2.869 209 R HA 0.572 4.912 4.340 -0.000 0.000 0.263 209 R C -1.199 174.902 176.300 -0.332 0.000 1.066 209 R CA -0.819 55.174 56.100 -0.178 0.000 0.960 209 R CB 1.911 32.097 30.300 -0.189 0.000 1.221 209 R HN 0.676 nan 8.270 nan 0.000 0.474 210 E N 0.971 120.788 120.200 -0.637 0.000 2.266 210 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 210 E C -1.417 174.664 176.600 -0.866 0.000 0.879 210 E CA -0.411 55.689 56.400 -0.500 0.000 0.762 210 E CB 1.269 30.827 29.700 -0.237 0.000 1.199 210 E HN 0.255 nan 8.360 nan 0.000 0.422 211 F N 2.819 122.814 119.950 0.075 0.000 2.578 211 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 211 F C -0.852 175.089 175.800 0.234 0.000 1.094 211 F CA -0.851 57.242 58.000 0.155 0.000 0.923 211 F CB 1.772 40.832 39.000 0.100 0.000 1.230 211 F HN 0.328 nan 8.300 nan 0.000 0.450 212 L N 2.794 124.276 121.223 0.431 0.000 2.436 212 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 212 L C -0.723 176.166 176.870 0.032 0.000 0.974 212 L CA -0.393 54.605 54.840 0.262 0.000 0.826 212 L CB 1.331 43.470 42.059 0.133 0.000 1.291 212 L HN 0.655 nan 8.230 nan 0.000 0.406 213 H N 3.333 122.260 119.070 -0.237 0.000 2.815 213 H HA 0.052 4.607 4.556 -0.000 0.000 0.350 213 H C 0.796 175.952 175.328 -0.287 0.000 1.080 213 H CA 1.010 56.651 56.048 -0.678 0.000 1.433 213 H CB 1.866 31.386 29.762 -0.404 0.000 1.432 213 H HN 0.653 nan 8.280 nan 0.000 0.592 214 V N 4.692 124.287 119.914 -0.532 0.000 2.594 214 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 214 V C 1.318 177.414 176.094 0.003 0.000 1.069 214 V CA 2.252 64.414 62.300 -0.230 0.000 1.082 214 V CB -0.197 31.441 31.823 -0.309 0.000 0.680 214 V HN 0.721 nan 8.190 nan 0.000 0.469 215 D N -0.340 120.230 120.400 0.283 0.000 2.183 215 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 215 D C 1.890 178.314 176.300 0.206 0.000 0.969 215 D CA 1.189 55.322 54.000 0.223 0.000 0.842 215 D CB -0.215 40.721 40.800 0.227 0.000 0.957 215 D HN 0.472 nan 8.370 nan 0.000 0.484 216 D N 0.042 120.605 120.400 0.272 0.000 2.117 216 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 216 D C 1.989 178.425 176.300 0.226 0.000 0.982 216 D CA 0.526 54.761 54.000 0.393 0.000 0.828 216 D CB -0.123 40.970 40.800 0.489 0.000 0.967 216 D HN 0.088 nan 8.370 nan 0.000 0.464 217 M N 1.298 120.950 119.600 0.087 0.000 2.082 217 M HA -0.151 4.328 4.480 -0.000 0.000 0.258 217 M C 1.922 178.163 176.300 -0.098 0.000 1.069 217 M CA 1.658 56.926 55.300 -0.053 0.000 1.102 217 M CB -0.612 31.956 32.600 -0.054 0.000 1.336 217 M HN -0.023 nan 8.290 nan 0.000 0.404 218 A N -0.412 122.383 122.820 -0.041 0.000 1.902 218 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 218 A C 2.398 179.956 177.584 -0.045 0.000 1.181 218 A CA 2.227 54.228 52.037 -0.059 0.000 0.623 218 A CB -1.497 17.474 19.000 -0.049 0.000 0.818 218 A HN 0.672 nan 8.150 nan 0.000 0.443 219 A N -0.105 122.736 122.820 0.035 0.000 1.902 219 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 219 A C 2.514 180.021 177.584 -0.129 0.000 1.181 219 A CA 2.219 54.325 52.037 0.115 0.000 0.623 219 A CB -1.057 18.165 19.000 0.370 0.000 0.818 219 A HN 1.097 nan 8.150 nan 0.000 0.443 220 A N -0.685 121.750 122.820 -0.642 0.000 1.933 220 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 220 A C 2.434 179.749 177.584 -0.448 0.000 1.175 220 A CA 2.061 53.318 52.037 -1.300 0.000 0.628 220 A CB -0.781 17.202 19.000 -1.694 0.000 0.814 220 A HN 0.455 nan 8.150 nan 0.000 0.444 221 S N -0.267 115.298 115.700 -0.225 0.000 2.368 221 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 221 S C 1.790 176.466 174.600 0.127 0.000 1.029 221 S CA 1.385 59.574 58.200 -0.019 0.000 0.988 221 S CB -0.431 62.788 63.200 0.032 0.000 0.838 221 S HN 0.548 nan 8.310 nan 0.000 0.462 222 I N 0.674 121.314 120.570 0.117 0.000 2.252 222 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 222 I C 2.408 178.618 176.117 0.154 0.000 1.102 222 I CA 1.422 62.840 61.300 0.198 0.000 1.385 222 I CB -0.382 37.681 38.000 0.106 0.000 1.064 222 I HN 0.338 nan 8.210 nan 0.000 0.414 223 H N 0.581 119.664 119.070 0.021 0.000 2.290 223 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 223 H C 2.200 177.561 175.328 0.056 0.000 1.087 223 H CA 2.305 58.385 56.048 0.053 0.000 1.291 223 H CB -0.051 29.730 29.762 0.032 0.000 1.369 223 H HN 0.034 nan 8.280 nan 0.000 0.492 224 V N 0.321 120.313 119.914 0.130 0.000 2.358 224 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 224 V C 2.565 178.668 176.094 0.014 0.000 1.047 224 V CA 1.864 64.234 62.300 0.117 0.000 1.035 224 V CB -0.600 31.301 31.823 0.130 0.000 0.658 224 V HN 0.502 nan 8.190 nan 0.000 0.452 225 M N 0.590 120.183 119.600 -0.013 0.000 2.108 225 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 225 M C 1.770 178.019 176.300 -0.084 0.000 1.066 225 M CA 1.886 57.122 55.300 -0.106 0.000 1.107 225 M CB -0.542 31.976 32.600 -0.138 0.000 1.356 225 M HN 0.387 nan 8.290 nan 0.000 0.406 226 E N -0.308 119.869 120.200 -0.038 0.000 2.474 226 E HA 0.162 4.511 4.350 -0.000 0.000 0.195 226 E C -0.059 176.510 176.600 -0.051 0.000 1.039 226 E CA -0.322 56.058 56.400 -0.033 0.000 0.881 226 E CB -0.032 29.671 29.700 0.005 0.000 0.970 226 E HN 0.437 nan 8.360 nan 0.000 0.486 227 L N 1.615 122.798 121.223 -0.067 0.000 2.483 227 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 227 L C 0.639 177.540 176.870 0.051 0.000 1.213 227 L CA -0.471 54.358 54.840 -0.018 0.000 0.843 227 L CB 0.290 42.393 42.059 0.074 0.000 1.107 227 L HN 0.055 nan 8.230 nan 0.000 0.487 228 A N 1.188 124.050 122.820 0.071 0.000 2.483 228 A HA -0.013 4.307 4.320 -0.000 0.000 0.238 228 A C 1.015 178.710 177.584 0.186 0.000 1.070 228 A CA -0.081 52.019 52.037 0.105 0.000 0.770 228 A CB 0.088 19.139 19.000 0.084 0.000 1.008 228 A HN 0.894 nan 8.150 nan 0.000 0.497 229 H N 0.991 120.108 119.070 0.077 0.000 2.353 229 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 229 H C 2.037 177.487 175.328 0.204 0.000 1.103 229 H CA 2.571 58.700 56.048 0.135 0.000 1.293 229 H CB 0.225 30.027 29.762 0.067 0.000 1.372 229 H HN 0.816 nan 8.280 nan 0.000 0.501 230 E N 0.211 120.466 120.200 0.091 0.000 2.153 230 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 230 E C 2.369 178.983 176.600 0.024 0.000 0.988 230 E CA 1.306 57.712 56.400 0.010 0.000 0.811 230 E CB -1.034 28.688 29.700 0.037 0.000 0.746 230 E HN 0.438 nan 8.360 nan 0.000 0.466 231 V N 0.272 120.234 119.914 0.080 0.000 2.358 231 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 231 V C 2.184 178.337 176.094 0.097 0.000 1.047 231 V CA 1.786 64.134 62.300 0.080 0.000 1.035 231 V CB -0.864 31.018 31.823 0.100 0.000 0.658 231 V HN 0.370 nan 8.190 nan 0.000 0.452 232 W N 0.561 121.847 121.300 -0.024 0.000 2.358 232 W HA -0.164 4.496 4.660 0.000 0.000 0.303 232 W C 2.130 178.608 176.519 -0.069 0.000 1.208 232 W CA 1.622 58.956 57.345 -0.018 0.000 1.274 232 W CB -0.236 29.242 29.460 0.030 0.000 1.138 232 W HN 0.140 nan 8.180 nan 0.000 0.515 233 L N 0.323 121.514 121.223 -0.055 0.000 2.083 233 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 233 L C 2.504 179.220 176.870 -0.257 0.000 1.083 233 L CA 2.002 56.687 54.840 -0.259 0.000 0.752 233 L CB -0.980 40.960 42.059 -0.198 0.000 0.899 233 L HN 0.091 nan 8.230 nan 0.000 0.433 234 E N 0.167 120.274 120.200 -0.154 0.000 2.265 234 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 234 E C 1.132 177.643 176.600 -0.149 0.000 0.996 234 E CA 0.799 57.127 56.400 -0.119 0.000 0.832 234 E CB 0.212 29.878 29.700 -0.057 0.000 0.756 234 E HN 0.496 nan 8.360 nan 0.000 0.491 235 N N 0.411 118.981 118.700 -0.216 0.000 2.204 235 N HA 0.036 4.776 4.740 -0.000 0.000 0.219 235 N C -0.447 174.865 175.510 -0.329 0.000 1.151 235 N CA 0.533 53.456 53.050 -0.211 0.000 0.867 235 N CB 1.342 39.746 38.487 -0.138 0.000 1.043 235 N HN 0.163 nan 8.380 nan 0.000 0.516 236 T N -2.290 111.987 114.554 -0.461 0.000 2.804 236 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 236 T C -0.910 173.569 174.700 -0.369 0.000 1.099 236 T CA -0.685 61.103 62.100 -0.520 0.000 1.011 236 T CB 2.395 70.663 68.868 -1.000 0.000 1.291 236 T HN -0.230 nan 8.240 nan 0.000 0.523 237 Q N 0.098 119.730 119.800 -0.279 0.000 2.413 237 Q HA 0.518 4.858 4.340 -0.000 0.000 0.276 237 Q C -2.223 173.712 176.000 -0.109 0.000 1.099 237 Q CA -2.181 53.523 55.803 -0.165 0.000 0.814 237 Q CB 2.137 30.815 28.738 -0.101 0.000 1.379 237 Q HN 0.323 nan 8.270 nan 0.000 0.436 238 P HA -0.090 nan 4.420 nan 0.000 0.217 238 P C 0.274 177.608 177.300 0.056 0.000 1.150 238 P CA 1.526 64.648 63.100 0.036 0.000 0.832 238 P CB 0.283 32.004 31.700 0.035 0.000 0.787 239 M N -2.012 117.605 119.600 0.028 0.000 2.475 239 M HA 0.205 4.685 4.480 -0.000 0.000 0.283 239 M C 0.064 176.398 176.300 0.058 0.000 1.165 239 M CA 0.036 55.362 55.300 0.045 0.000 0.976 239 M CB 0.559 33.174 32.600 0.024 0.000 1.428 239 M HN -0.159 nan 8.290 nan 0.000 0.495 240 L N 0.396 121.642 121.223 0.039 0.000 2.472 240 L HA 0.262 4.602 4.340 -0.000 0.000 0.256 240 L C 0.826 177.672 176.870 -0.041 0.000 1.560 240 L CA 0.116 54.979 54.840 0.039 0.000 0.805 240 L CB 0.608 42.662 42.059 -0.007 0.000 1.017 240 L HN 0.090 nan 8.230 nan 0.000 0.519 241 S N -1.290 114.458 115.700 0.080 0.000 2.517 241 S HA 0.108 4.578 4.470 -0.000 0.000 0.214 241 S C 0.729 175.417 174.600 0.147 0.000 0.991 241 S CA 0.316 58.553 58.200 0.062 0.000 0.906 241 S CB -0.541 62.844 63.200 0.309 0.000 0.789 241 S HN 0.719 nan 8.310 nan 0.000 0.513 242 H N 0.275 119.423 119.070 0.130 0.000 2.607 242 H HA 0.687 5.242 4.556 -0.000 0.000 0.367 242 H C -0.552 174.844 175.328 0.114 0.000 1.181 242 H CA -0.867 55.277 56.048 0.159 0.000 1.402 242 H CB 0.408 30.244 29.762 0.124 0.000 1.474 242 H HN 0.182 nan 8.280 nan 0.000 0.596 243 I N 2.190 122.859 120.570 0.165 0.000 2.447 243 I HA 0.147 4.316 4.170 -0.000 0.000 0.287 243 I C -0.546 175.642 176.117 0.118 0.000 1.023 243 I CA -1.018 60.325 61.300 0.072 0.000 1.083 243 I CB 1.524 39.588 38.000 0.106 0.000 1.245 243 I HN 0.648 nan 8.210 nan 0.000 0.434 244 N N 4.937 123.694 118.700 0.095 0.000 2.492 244 N HA 0.238 4.977 4.740 -0.000 0.000 0.262 244 N C -0.769 174.763 175.510 0.037 0.000 1.202 244 N CA 0.029 53.144 53.050 0.108 0.000 0.926 244 N CB 1.507 40.040 38.487 0.078 0.000 1.078 244 N HN 0.198 nan 8.380 nan 0.000 0.454 245 V N 0.834 120.766 119.914 0.031 0.000 2.444 245 V HA 0.866 4.986 4.120 -0.000 0.000 0.294 245 V C 0.664 176.776 176.094 0.030 0.000 1.022 245 V CA -0.455 61.840 62.300 -0.008 0.000 0.850 245 V CB 1.139 32.911 31.823 -0.085 0.000 0.992 245 V HN 0.873 nan 8.190 nan 0.000 0.426 246 G N 2.787 111.635 108.800 0.080 0.000 2.427 246 G HA2 0.417 4.377 3.960 -0.000 0.000 0.306 246 G HA3 0.417 4.377 3.960 -0.000 0.000 0.306 246 G C 0.416 175.361 174.900 0.076 0.000 1.280 246 G CA 0.415 45.551 45.100 0.060 0.000 0.837 246 G HN 0.648 nan 8.290 nan 0.000 0.482 247 T N -3.145 111.375 114.554 -0.057 0.000 3.044 247 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 247 T C 2.037 176.766 174.700 0.048 0.000 1.073 247 T CA 1.490 63.493 62.100 -0.161 0.000 1.125 247 T CB 0.127 68.764 68.868 -0.386 0.000 0.908 247 T HN 2.612 nan 8.240 nan 0.000 0.480 248 G N 0.748 109.547 108.800 -0.001 0.000 2.155 248 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 248 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 248 G C 0.018 174.939 174.900 0.036 0.000 0.983 248 G CA 0.202 45.307 45.100 0.007 0.000 0.676 248 G HN 0.816 nan 8.290 nan 0.000 0.528 249 V N 1.536 121.470 119.914 0.033 0.000 2.588 249 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 249 V C -0.294 175.817 176.094 0.029 0.000 1.042 249 V CA -0.447 61.884 62.300 0.051 0.000 0.877 249 V CB 2.051 33.931 31.823 0.096 0.000 0.996 249 V HN 0.458 nan 8.190 nan 0.000 0.425 250 D N 2.854 123.271 120.400 0.028 0.000 2.277 250 D HA 0.655 5.295 4.640 -0.000 0.000 0.250 250 D C -0.259 176.079 176.300 0.063 0.000 1.032 250 D CA -0.542 53.472 54.000 0.024 0.000 0.947 250 D CB 1.758 42.554 40.800 -0.006 0.000 1.159 250 D HN 0.788 nan 8.370 nan 0.000 0.460 251 C N -0.537 118.820 119.300 0.095 0.000 2.985 251 C HA 0.830 5.290 4.460 -0.000 0.000 0.314 251 C C 0.286 175.349 174.990 0.121 0.000 1.215 251 C CA -0.604 58.481 59.018 0.112 0.000 1.414 251 C CB 0.876 28.693 27.740 0.128 0.000 1.842 251 C HN 0.815 nan 8.230 nan 0.000 0.477 252 T N 1.175 115.772 114.554 0.071 0.000 2.900 252 T HA 0.255 4.605 4.350 -0.000 0.000 0.307 252 T C 1.373 176.124 174.700 0.085 0.000 1.065 252 T CA -0.418 61.710 62.100 0.046 0.000 1.105 252 T CB 0.356 69.213 68.868 -0.018 0.000 0.979 252 T HN 0.605 nan 8.240 nan 0.000 0.544 253 I N 0.806 121.429 120.570 0.088 0.000 2.264 253 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 253 I C 2.658 178.853 176.117 0.129 0.000 1.111 253 I CA 1.460 62.846 61.300 0.144 0.000 1.382 253 I CB -1.413 36.705 38.000 0.196 0.000 1.060 253 I HN 0.767 nan 8.210 nan 0.000 0.418 254 R N 1.517 121.958 120.500 -0.099 0.000 2.094 254 R HA -0.231 4.108 4.340 -0.000 0.000 0.239 254 R C 2.252 178.583 176.300 0.052 0.000 1.137 254 R CA 2.175 58.201 56.100 -0.123 0.000 0.943 254 R CB -0.655 29.464 30.300 -0.301 0.000 0.850 254 R HN 0.456 nan 8.270 nan 0.000 0.433 255 E N -0.483 119.726 120.200 0.015 0.000 2.058 255 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 255 E C 1.897 178.502 176.600 0.009 0.000 0.997 255 E CA 1.483 57.894 56.400 0.018 0.000 0.801 255 E CB -0.233 29.480 29.700 0.022 0.000 0.746 255 E HN 0.318 nan 8.360 nan 0.000 0.450 256 L N 0.776 122.007 121.223 0.013 0.000 2.012 256 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 256 L C 2.275 179.103 176.870 -0.069 0.000 1.073 256 L CA 2.370 57.165 54.840 -0.075 0.000 0.748 256 L CB -0.746 41.228 42.059 -0.141 0.000 0.891 256 L HN 0.185 nan 8.230 nan 0.000 0.431 257 A N -1.260 121.591 122.820 0.052 0.000 1.902 257 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 257 A C 2.156 179.670 177.584 -0.116 0.000 1.181 257 A CA 1.578 53.649 52.037 0.057 0.000 0.623 257 A CB -0.567 18.597 19.000 0.273 0.000 0.818 257 A HN 0.620 nan 8.150 nan 0.000 0.443 258 Q N -0.446 119.341 119.800 -0.021 0.000 2.119 258 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 258 Q C 2.168 178.079 176.000 -0.148 0.000 0.972 258 Q CA 1.953 57.710 55.803 -0.078 0.000 0.847 258 Q CB -0.979 27.760 28.738 0.002 0.000 0.903 258 Q HN 0.681 nan 8.270 nan 0.000 0.433 259 T N 1.687 116.167 114.554 -0.123 0.000 2.777 259 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 259 T C 2.058 176.642 174.700 -0.193 0.000 1.040 259 T CA 0.814 62.839 62.100 -0.125 0.000 1.141 259 T CB -0.171 68.643 68.868 -0.090 0.000 0.868 259 T HN 0.186 nan 8.240 nan 0.000 0.444 260 I N 1.430 121.844 120.570 -0.261 0.000 2.226 260 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 260 I C 2.953 178.773 176.117 -0.495 0.000 1.100 260 I CA 1.091 62.195 61.300 -0.326 0.000 1.374 260 I CB -0.531 37.309 38.000 -0.267 0.000 1.057 260 I HN 0.197 nan 8.210 nan 0.000 0.413 261 A N 0.873 123.236 122.820 -0.761 0.000 1.892 261 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 261 A C 2.404 179.818 177.584 -0.283 0.000 1.188 261 A CA 2.265 53.860 52.037 -0.737 0.000 0.631 261 A CB -0.606 18.002 19.000 -0.654 0.000 0.822 261 A HN 0.409 nan 8.150 nan 0.000 0.447 262 K N -0.446 119.827 120.400 -0.211 0.000 2.025 262 K HA -0.076 4.243 4.320 -0.000 0.000 0.207 262 K C 1.807 178.349 176.600 -0.096 0.000 1.049 262 K CA 1.543 57.762 56.287 -0.112 0.000 0.933 262 K CB -0.306 32.145 32.500 -0.081 0.000 0.714 262 K HN 0.194 nan 8.250 nan 0.000 0.438 263 V N 0.986 120.824 119.914 -0.127 0.000 2.392 263 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 263 V C 2.167 178.179 176.094 -0.136 0.000 1.059 263 V CA 1.551 63.797 62.300 -0.090 0.000 1.051 263 V CB -0.032 31.730 31.823 -0.103 0.000 0.658 263 V HN 0.210 nan 8.190 nan 0.000 0.455 264 V N -0.135 119.605 119.914 -0.291 0.000 3.306 264 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 264 V C 1.748 177.828 176.094 -0.024 0.000 1.149 264 V CA 1.156 63.240 62.300 -0.360 0.000 1.143 264 V CB -0.409 31.113 31.823 -0.501 0.000 0.767 264 V HN 0.758 nan 8.190 nan 0.000 0.476 265 G N -0.440 108.357 108.800 -0.006 0.000 2.160 265 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 265 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 265 G C -0.044 174.907 174.900 0.085 0.000 1.022 265 G CA 0.177 45.303 45.100 0.044 0.000 0.741 265 G HN 0.506 nan 8.290 nan 0.000 0.508 266 Y N 0.882 121.146 120.300 -0.060 0.000 2.425 266 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 266 Y C 1.239 177.125 175.900 -0.023 0.000 1.157 266 Y CA -0.084 58.007 58.100 -0.015 0.000 1.372 266 Y CB 0.738 39.211 38.460 0.021 0.000 1.253 266 Y HN 0.108 nan 8.280 nan 0.000 0.536 267 K N 4.085 124.182 120.400 -0.505 0.000 2.413 267 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 267 K C 0.705 176.935 176.600 -0.616 0.000 1.041 267 K CA 0.124 56.152 56.287 -0.432 0.000 1.082 267 K CB 0.686 33.062 32.500 -0.207 0.000 0.871 267 K HN 0.865 nan 8.250 nan 0.000 0.535 268 G N 0.783 108.779 108.800 -1.339 0.000 2.508 268 G HA2 0.230 4.190 3.960 -0.000 0.000 0.278 268 G HA3 0.230 4.190 3.960 -0.000 0.000 0.278 268 G C -0.344 174.296 174.900 -0.433 0.000 1.389 268 G CA -0.506 44.084 45.100 -0.850 0.000 1.050 268 G HN 0.006 nan 8.290 nan 0.000 0.522 269 R N -0.775 119.720 120.500 -0.008 0.000 2.346 269 R HA 0.396 4.736 4.340 -0.000 0.000 0.311 269 R C -0.639 175.835 176.300 0.291 0.000 0.983 269 R CA -0.714 55.456 56.100 0.116 0.000 0.880 269 R CB 1.509 31.854 30.300 0.074 0.000 1.100 269 R HN 0.205 nan 8.270 nan 0.000 0.453 270 V N 3.763 123.838 119.914 0.269 0.000 2.488 270 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 270 V C 0.287 176.458 176.094 0.128 0.000 1.046 270 V CA -0.382 62.065 62.300 0.245 0.000 0.986 270 V CB 1.389 33.356 31.823 0.240 0.000 0.989 270 V HN 0.353 nan 8.190 nan 0.000 0.475 271 V N 5.962 125.876 119.914 0.000 0.000 2.540 271 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 271 V C -0.641 175.375 176.094 -0.130 0.000 1.035 271 V CA -0.593 61.719 62.300 0.021 0.000 0.873 271 V CB 1.844 33.678 31.823 0.019 0.000 0.992 271 V HN 0.648 nan 8.190 nan 0.000 0.428 272 F N 2.327 122.327 119.950 0.082 0.000 2.436 272 F HA 0.451 4.977 4.527 -0.000 0.000 0.340 272 F C 0.306 176.179 175.800 0.122 0.000 1.113 272 F CA -0.497 57.562 58.000 0.099 0.000 1.022 272 F CB 1.560 40.613 39.000 0.088 0.000 1.128 272 F HN 0.425 nan 8.300 nan 0.000 0.466 273 D N 2.975 123.562 120.400 0.312 0.000 2.467 273 D HA 0.323 4.963 4.640 -0.000 0.000 0.220 273 D C 0.514 176.962 176.300 0.246 0.000 1.103 273 D CA -0.122 54.047 54.000 0.281 0.000 0.886 273 D CB 1.372 42.403 40.800 0.384 0.000 1.025 273 D HN 0.610 nan 8.370 nan 0.000 0.514 274 A N 2.653 125.582 122.820 0.181 0.000 2.235 274 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 274 A C 1.904 179.527 177.584 0.065 0.000 1.172 274 A CA 0.803 52.915 52.037 0.125 0.000 0.786 274 A CB -0.311 18.748 19.000 0.097 0.000 0.804 274 A HN 0.508 nan 8.150 nan 0.000 0.479 275 S N -1.010 114.717 115.700 0.046 0.000 2.522 275 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 275 S C 0.649 175.213 174.600 -0.060 0.000 0.986 275 S CA 0.317 58.511 58.200 -0.011 0.000 0.929 275 S CB -0.073 63.110 63.200 -0.029 0.000 0.769 275 S HN 0.308 nan 8.310 nan 0.000 0.529 276 K N 2.986 123.351 120.400 -0.057 0.000 2.110 276 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 276 K C -2.693 173.897 176.600 -0.017 0.000 0.975 276 K CA -2.459 53.757 56.287 -0.119 0.000 0.895 276 K CB 0.741 33.107 32.500 -0.224 0.000 1.060 276 K HN 0.125 nan 8.250 nan 0.000 0.448 277 P HA 0.147 nan 4.420 nan 0.000 0.278 277 P C -0.921 176.405 177.300 0.042 0.000 1.238 277 P CA -0.316 62.786 63.100 0.003 0.000 0.794 277 P CB 0.830 32.520 31.700 -0.016 0.000 0.955 278 D N 0.797 121.224 120.400 0.045 0.000 2.253 278 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 278 D C 1.103 177.429 176.300 0.043 0.000 1.049 278 D CA 0.013 54.048 54.000 0.058 0.000 0.929 278 D CB 1.293 42.121 40.800 0.046 0.000 1.176 278 D HN 0.390 nan 8.370 nan 0.000 0.437 279 G N -0.297 108.534 108.800 0.052 0.000 2.489 279 G HA2 0.322 4.281 3.960 -0.000 0.000 0.271 279 G HA3 0.322 4.281 3.960 -0.000 0.000 0.271 279 G C 0.096 175.013 174.900 0.028 0.000 1.427 279 G CA -0.342 44.781 45.100 0.038 0.000 1.057 279 G HN 0.484 nan 8.290 nan 0.000 0.532 280 T N -1.066 113.502 114.554 0.023 0.000 2.855 280 T HA 0.218 4.568 4.350 -0.000 0.000 0.314 280 T C -1.337 173.371 174.700 0.013 0.000 1.077 280 T CA -0.534 61.574 62.100 0.014 0.000 1.095 280 T CB 1.282 70.156 68.868 0.010 0.000 0.987 280 T HN 0.242 nan 8.240 nan 0.000 0.546 281 P HA 0.080 nan 4.420 nan 0.000 0.225 281 P C 0.409 177.709 177.300 0.000 0.000 1.156 281 P CA 0.834 63.937 63.100 0.004 0.000 0.787 281 P CB 0.224 31.924 31.700 -0.000 0.000 0.802 282 R N -0.666 119.831 120.500 -0.005 0.000 2.536 282 R HA 0.474 4.813 4.340 -0.000 0.000 0.269 282 R C -1.502 174.783 176.300 -0.025 0.000 1.113 282 R CA -0.639 55.452 56.100 -0.014 0.000 0.948 282 R CB 1.626 31.916 30.300 -0.016 0.000 1.237 282 R HN -0.283 nan 8.270 nan 0.000 0.441 283 K N 6.021 126.398 120.400 -0.039 0.000 2.615 283 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 283 K C -1.797 174.754 176.600 -0.082 0.000 0.977 283 K CA -0.686 55.570 56.287 -0.052 0.000 0.833 283 K CB 1.079 33.557 32.500 -0.037 0.000 1.208 283 K HN 0.561 nan 8.250 nan 0.000 0.443 284 L N 1.545 122.716 121.223 -0.086 0.000 2.622 284 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 284 L C -1.681 175.127 176.870 -0.104 0.000 0.996 284 L CA -1.288 53.495 54.840 -0.095 0.000 0.858 284 L CB 1.335 43.345 42.059 -0.082 0.000 1.449 284 L HN 0.399 nan 8.230 nan 0.000 0.411 285 L N 1.297 122.466 121.223 -0.089 0.000 2.375 285 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 285 L C -0.243 176.570 176.870 -0.095 0.000 1.107 285 L CA -0.262 54.518 54.840 -0.099 0.000 0.806 285 L CB 0.988 43.024 42.059 -0.038 0.000 1.146 285 L HN 0.642 nan 8.230 nan 0.000 0.447 286 D N 1.873 122.205 120.400 -0.113 0.000 2.316 286 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 286 D C 0.319 176.551 176.300 -0.113 0.000 1.171 286 D CA -0.302 53.639 54.000 -0.099 0.000 0.856 286 D CB 1.710 42.453 40.800 -0.094 0.000 1.090 286 D HN 0.286 nan 8.370 nan 0.000 0.476 287 V N 1.760 121.572 119.914 -0.169 0.000 3.099 287 V HA 0.148 4.268 4.120 -0.000 0.000 0.356 287 V C 1.472 177.352 176.094 -0.356 0.000 1.364 287 V CA -0.224 61.913 62.300 -0.271 0.000 1.229 287 V CB -0.264 31.352 31.823 -0.346 0.000 1.227 287 V HN 0.391 nan 8.190 nan 0.000 0.493 288 T N 0.775 115.221 114.554 -0.180 0.000 2.720 288 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 288 T C 2.016 176.680 174.700 -0.060 0.000 1.037 288 T CA 2.298 64.346 62.100 -0.086 0.000 1.144 288 T CB -0.232 68.615 68.868 -0.036 0.000 0.864 288 T HN 0.555 nan 8.240 nan 0.000 0.444 289 R N 0.126 120.582 120.500 -0.073 0.000 2.073 289 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 289 R C 2.420 178.712 176.300 -0.013 0.000 1.134 289 R CA 1.113 57.183 56.100 -0.050 0.000 0.952 289 R CB -0.636 29.617 30.300 -0.077 0.000 0.850 289 R HN 0.241 nan 8.270 nan 0.000 0.433 290 L N 0.386 121.592 121.223 -0.030 0.000 2.046 290 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 290 L C 2.022 178.936 176.870 0.073 0.000 1.077 290 L CA 1.941 56.807 54.840 0.044 0.000 0.747 290 L CB -0.568 41.511 42.059 0.034 0.000 0.896 290 L HN 0.166 nan 8.230 nan 0.000 0.432 291 H N -0.473 118.504 119.070 -0.154 0.000 2.357 291 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 291 H C 2.263 177.498 175.328 -0.154 0.000 1.082 291 H CA 1.571 57.359 56.048 -0.434 0.000 1.342 291 H CB -0.267 29.290 29.762 -0.342 0.000 1.389 291 H HN 0.514 nan 8.280 nan 0.000 0.511 292 Q N -0.058 119.800 119.800 0.097 0.000 2.226 292 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 292 Q C 1.899 177.967 176.000 0.114 0.000 0.975 292 Q CA 0.671 56.532 55.803 0.098 0.000 0.866 292 Q CB 0.003 28.776 28.738 0.059 0.000 0.915 292 Q HN 0.402 nan 8.270 nan 0.000 0.440 293 L N -0.891 120.411 121.223 0.132 0.000 2.610 293 L HA 0.071 4.411 4.340 -0.000 0.000 0.232 293 L C 1.035 178.103 176.870 0.329 0.000 1.149 293 L CA 0.429 55.399 54.840 0.217 0.000 0.872 293 L CB -0.023 42.181 42.059 0.242 0.000 0.992 293 L HN 0.402 nan 8.230 nan 0.000 0.447 294 G N -0.961 107.969 108.800 0.218 0.000 2.132 294 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.228 294 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.228 294 G C -0.451 174.520 174.900 0.119 0.000 1.000 294 G CA -0.208 45.037 45.100 0.241 0.000 0.693 294 G HN 0.350 nan 8.290 nan 0.000 0.515 295 W N 0.353 121.484 121.300 -0.283 0.000 2.587 295 W HA 0.758 5.417 4.660 -0.000 0.000 0.324 295 W C -0.982 175.351 176.519 -0.311 0.000 1.040 295 W CA -1.256 55.870 57.345 -0.366 0.000 1.222 295 W CB 1.063 30.166 29.460 -0.596 0.000 1.381 295 W HN 0.071 nan 8.180 nan 0.000 0.483 296 Y N 5.191 124.968 120.300 -0.871 0.000 2.442 296 Y HA 0.218 4.768 4.550 -0.000 0.000 0.344 296 Y C 0.768 175.857 175.900 -1.351 0.000 0.976 296 Y CA -1.209 56.434 58.100 -0.763 0.000 1.040 296 Y CB 1.266 39.372 38.460 -0.589 0.000 1.228 296 Y HN 0.418 nan 8.280 nan 0.000 0.451 297 H N 1.075 119.692 119.070 -0.754 0.000 2.771 297 H HA 0.191 4.747 4.556 -0.000 0.000 0.364 297 H C -0.569 174.598 175.328 -0.269 0.000 1.133 297 H CA 0.235 55.965 56.048 -0.531 0.000 1.423 297 H CB 1.236 31.038 29.762 0.068 0.000 1.425 297 H HN 0.911 nan 8.280 nan 0.000 0.606 298 E N 1.897 121.989 120.200 -0.180 0.000 2.447 298 E HA 0.226 4.575 4.350 -0.000 0.000 0.204 298 E C 0.105 176.686 176.600 -0.033 0.000 0.977 298 E CA -0.024 56.276 56.400 -0.167 0.000 0.950 298 E CB 0.715 30.354 29.700 -0.102 0.000 0.975 298 E HN 0.534 nan 8.360 nan 0.000 0.496 299 I N 2.607 123.252 120.570 0.124 0.000 2.307 299 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 299 I C 0.480 176.754 176.117 0.262 0.000 1.021 299 I CA -0.615 60.763 61.300 0.129 0.000 1.224 299 I CB 1.278 39.305 38.000 0.045 0.000 1.376 299 I HN -0.041 nan 8.210 nan 0.000 0.470 300 S N 5.497 121.307 115.700 0.183 0.000 2.600 300 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 300 S C 0.985 175.728 174.600 0.238 0.000 1.325 300 S CA -0.656 57.674 58.200 0.217 0.000 1.002 300 S CB 1.312 64.591 63.200 0.132 0.000 0.921 300 S HN 0.605 nan 8.310 nan 0.000 0.554 301 L N 1.120 122.476 121.223 0.222 0.000 1.989 301 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 301 L C 2.605 179.557 176.870 0.137 0.000 1.071 301 L CA 1.971 56.926 54.840 0.192 0.000 0.749 301 L CB -1.073 41.056 42.059 0.116 0.000 0.890 301 L HN 0.835 nan 8.230 nan 0.000 0.431 302 E N -0.211 120.047 120.200 0.097 0.000 2.058 302 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 302 E C 2.123 178.784 176.600 0.102 0.000 0.997 302 E CA 1.474 57.917 56.400 0.071 0.000 0.801 302 E CB -0.418 29.313 29.700 0.052 0.000 0.746 302 E HN 0.668 nan 8.360 nan 0.000 0.450 303 A N 1.127 124.015 122.820 0.113 0.000 1.930 303 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 303 A C 2.467 180.142 177.584 0.151 0.000 1.175 303 A CA 1.718 53.819 52.037 0.106 0.000 0.627 303 A CB -0.881 18.162 19.000 0.072 0.000 0.815 303 A HN 0.334 nan 8.150 nan 0.000 0.443 304 G N -0.285 108.654 108.800 0.232 0.000 2.408 304 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 304 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 304 G C 1.547 176.788 174.900 0.568 0.000 1.150 304 G CA 0.914 46.259 45.100 0.409 0.000 0.776 304 G HN 0.412 nan 8.290 nan 0.000 0.542 305 L N 0.627 122.070 121.223 0.366 0.000 2.056 305 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 305 L C 3.404 180.429 176.870 0.259 0.000 1.078 305 L CA 0.958 55.941 54.840 0.238 0.000 0.749 305 L CB -0.364 41.709 42.059 0.023 0.000 0.901 305 L HN 0.302 nan 8.230 nan 0.000 0.433 306 A N 0.206 123.152 122.820 0.211 0.000 1.877 306 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 306 A C 2.530 180.265 177.584 0.253 0.000 1.186 306 A CA 2.142 54.310 52.037 0.217 0.000 0.620 306 A CB -0.745 18.346 19.000 0.151 0.000 0.822 306 A HN 0.522 nan 8.150 nan 0.000 0.443 307 S N -1.156 114.685 115.700 0.235 0.000 2.406 307 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 307 S C 1.813 176.607 174.600 0.324 0.000 1.020 307 S CA 1.758 60.097 58.200 0.231 0.000 0.965 307 S CB -1.073 62.226 63.200 0.165 0.000 0.798 307 S HN 0.477 nan 8.310 nan 0.000 0.488 308 T N 1.052 115.853 114.554 0.412 0.000 2.746 308 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 308 T C 1.454 176.403 174.700 0.415 0.000 1.039 308 T CA 1.542 63.914 62.100 0.452 0.000 1.142 308 T CB -0.603 68.586 68.868 0.534 0.000 0.866 308 T HN 0.551 nan 8.240 nan 0.000 0.444 309 Y N 1.967 122.401 120.300 0.225 0.000 2.181 309 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 309 Y C 2.633 178.628 175.900 0.159 0.000 1.146 309 Y CA 1.374 59.569 58.100 0.159 0.000 1.164 309 Y CB -0.564 37.972 38.460 0.127 0.000 0.982 309 Y HN 0.077 nan 8.280 nan 0.000 0.515 310 Q N -0.557 119.287 119.800 0.074 0.000 2.124 310 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 310 Q C 2.104 178.061 176.000 -0.072 0.000 0.977 310 Q CA 2.228 57.991 55.803 -0.067 0.000 0.850 310 Q CB -0.969 27.793 28.738 0.040 0.000 0.901 310 Q HN 0.646 nan 8.270 nan 0.000 0.429 311 W N -0.280 120.971 121.300 -0.082 0.000 2.355 311 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 311 W C 1.805 178.180 176.519 -0.240 0.000 1.206 311 W CA 1.774 59.051 57.345 -0.114 0.000 1.284 311 W CB -0.661 28.782 29.460 -0.029 0.000 1.145 311 W HN 0.271 nan 8.180 nan 0.000 0.502 312 F N 0.908 120.726 119.950 -0.219 0.000 2.091 312 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 312 F C 2.034 177.456 175.800 -0.630 0.000 1.103 312 F CA 2.290 59.931 58.000 -0.598 0.000 1.228 312 F CB -0.904 37.627 39.000 -0.782 0.000 0.984 312 F HN -0.145 nan 8.300 nan 0.000 0.477 313 L N -0.011 120.762 121.223 -0.751 0.000 2.131 313 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 313 L C 2.115 178.595 176.870 -0.650 0.000 1.092 313 L CA 1.692 56.077 54.840 -0.758 0.000 0.759 313 L CB -0.689 41.043 42.059 -0.545 0.000 0.903 313 L HN 0.226 nan 8.230 nan 0.000 0.435 314 E N -0.398 119.433 120.200 -0.616 0.000 2.481 314 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 314 E C 0.390 176.595 176.600 -0.658 0.000 1.047 314 E CA 0.328 56.403 56.400 -0.541 0.000 0.867 314 E CB 0.139 29.566 29.700 -0.455 0.000 0.858 314 E HN 0.502 nan 8.360 nan 0.000 0.513 315 N N 0.259 118.427 118.700 -0.887 0.000 2.365 315 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 315 N C -0.657 174.454 175.510 -0.665 0.000 1.287 315 N CA -0.132 52.411 53.050 -0.845 0.000 0.882 315 N CB 0.826 38.450 38.487 -1.439 0.000 1.250 315 N HN 0.004 nan 8.380 nan 0.000 0.507 316 Q N 0.000 119.380 119.800 -0.699 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 316 Q CA 0.000 55.456 55.803 -0.579 0.000 1.022 316 Q CB 0.000 28.359 28.738 -0.631 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481